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 3nzk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKQRTLKRI VQATGVGLHT GKKVTLTMRP APANTGVIYR RTDLNPPVDF DATA SEQUENCE PADAKSVRDT MLCTCLVNEH DVRISTVEHL NAALAGLGID NIIIEVNAPE DATA SEQUENCE VPIMDGSASP FVYLLLDAGI EELNSAKKFL RLKETVRVED GDKWAELSPF DATA SEQUENCE NGFRLDFTID FNHPAIDSST QRYRLDFSAD SFVRQISRAR TFGFMRDIEY DATA SEQUENCE LQSRGLCLGG SFDCAIVVDD YRVLNEDGLR FEDEFVRHKM LDAIGDLFMC DATA SEQUENCE GHNIIGAFTA YKSGHALNNK LLQAVLAKQE AWEFVTFQDE AEMPLAFKAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 I N 4.959 125.646 120.570 0.195 0.000 2.505 2 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 2 I C -0.057 176.174 176.117 0.191 0.000 1.104 2 I CA 0.576 62.014 61.300 0.230 0.000 1.387 2 I CB 0.573 38.793 38.000 0.367 0.000 1.404 2 I HN 0.483 nan 8.210 nan 0.000 0.528 3 K N 5.556 126.030 120.400 0.124 0.000 2.110 3 K HA 0.431 4.751 4.320 -0.000 0.000 0.263 3 K C -0.138 176.470 176.600 0.014 0.000 0.975 3 K CA -0.870 55.455 56.287 0.063 0.000 0.895 3 K CB 0.940 33.466 32.500 0.043 0.000 1.060 3 K HN 0.475 nan 8.250 nan 0.000 0.448 4 Q N 1.470 121.255 119.800 -0.024 0.000 2.469 4 Q HA 0.001 4.341 4.340 -0.000 0.000 0.279 4 Q C -0.387 175.568 176.000 -0.075 0.000 1.097 4 Q CA 0.785 56.541 55.803 -0.079 0.000 0.951 4 Q CB 0.530 29.218 28.738 -0.083 0.000 1.297 4 Q HN 0.293 nan 8.270 nan 0.000 0.465 5 R N 0.305 120.740 120.500 -0.107 0.000 2.686 5 R HA 0.536 4.875 4.340 -0.000 0.000 0.286 5 R C -0.541 175.711 176.300 -0.080 0.000 0.969 5 R CA -0.381 55.664 56.100 -0.092 0.000 0.898 5 R CB 2.252 32.473 30.300 -0.131 0.000 1.183 5 R HN 0.583 nan 8.270 nan 0.000 0.456 6 T N 1.072 115.593 114.554 -0.056 0.000 2.618 6 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 6 T C -1.146 173.535 174.700 -0.031 0.000 1.027 6 T CA -0.642 61.428 62.100 -0.049 0.000 1.063 6 T CB 0.912 69.752 68.868 -0.047 0.000 1.440 6 T HN 0.280 nan 8.240 nan 0.000 0.505 7 L N 2.214 123.422 121.223 -0.025 0.000 2.379 7 L HA 0.520 4.859 4.340 -0.000 0.000 0.269 7 L C 1.286 178.152 176.870 -0.006 0.000 1.084 7 L CA -0.925 53.909 54.840 -0.010 0.000 0.802 7 L CB 0.954 43.009 42.059 -0.007 0.000 1.175 7 L HN 0.625 nan 8.230 nan 0.000 0.448 8 K N 1.689 122.090 120.400 0.002 0.000 2.305 8 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 8 K C 0.313 176.915 176.600 0.003 0.000 1.047 8 K CA 0.614 56.903 56.287 0.003 0.000 0.976 8 K CB 0.230 32.735 32.500 0.009 0.000 0.765 8 K HN 0.644 nan 8.250 nan 0.000 0.474 9 R N -0.832 119.671 120.500 0.005 0.000 2.716 9 R HA 0.377 4.717 4.340 -0.000 0.000 0.271 9 R C -0.970 175.334 176.300 0.007 0.000 1.028 9 R CA -0.773 55.331 56.100 0.006 0.000 0.883 9 R CB 0.454 30.760 30.300 0.009 0.000 1.250 9 R HN -0.205 nan 8.270 nan 0.000 0.465 10 I N 2.094 122.668 120.570 0.007 0.000 2.588 10 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 10 I C 0.292 176.419 176.117 0.017 0.000 1.119 10 I CA -0.387 60.918 61.300 0.008 0.000 1.419 10 I CB 1.404 39.408 38.000 0.006 0.000 1.394 10 I HN 0.480 nan 8.210 nan 0.000 0.562 11 V N 3.015 122.943 119.914 0.023 0.000 3.040 11 V HA 0.678 4.797 4.120 -0.000 0.000 0.312 11 V C -0.886 175.232 176.094 0.041 0.000 1.115 11 V CA -0.681 61.639 62.300 0.034 0.000 0.998 11 V CB 1.821 33.671 31.823 0.046 0.000 1.042 11 V HN 0.840 nan 8.190 nan 0.000 0.433 12 Q N 0.881 120.708 119.800 0.046 0.000 2.379 12 Q HA 0.855 5.195 4.340 -0.000 0.000 0.278 12 Q C -1.258 174.776 176.000 0.058 0.000 1.068 12 Q CA -0.374 55.459 55.803 0.049 0.000 0.816 12 Q CB 2.519 31.279 28.738 0.036 0.000 1.387 12 Q HN 1.602 nan 8.270 nan 0.000 0.413 13 A N 0.965 123.826 122.820 0.068 0.000 2.612 13 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 13 A C -1.163 176.460 177.584 0.065 0.000 1.075 13 A CA -0.340 51.736 52.037 0.066 0.000 0.680 13 A CB 1.866 20.917 19.000 0.085 0.000 1.279 13 A HN 0.682 nan 8.150 nan 0.000 0.411 14 T N -1.246 113.336 114.554 0.048 0.000 2.907 14 T HA 0.934 5.284 4.350 -0.000 0.000 0.292 14 T C 0.135 174.856 174.700 0.036 0.000 1.043 14 T CA -0.027 62.099 62.100 0.044 0.000 1.003 14 T CB 1.836 70.722 68.868 0.030 0.000 1.084 14 T HN 2.272 nan 8.240 nan 0.000 0.483 15 G N -0.369 108.454 108.800 0.037 0.000 2.578 15 G HA2 0.609 4.569 3.960 -0.000 0.000 0.302 15 G HA3 0.609 4.569 3.960 -0.000 0.000 0.302 15 G C -1.694 173.219 174.900 0.022 0.000 1.243 15 G CA -0.043 45.072 45.100 0.026 0.000 0.843 15 G HN 1.321 nan 8.290 nan 0.000 0.486 16 V N -0.072 119.851 119.914 0.014 0.000 2.735 16 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 16 V C 0.559 176.652 176.094 -0.002 0.000 1.061 16 V CA 0.228 62.530 62.300 0.004 0.000 0.913 16 V CB 1.560 33.379 31.823 -0.008 0.000 1.005 16 V HN 1.579 nan 8.190 nan 0.000 0.428 17 G N 4.099 112.895 108.800 -0.008 0.000 2.378 17 G HA2 0.331 4.290 3.960 -0.000 0.000 0.255 17 G HA3 0.331 4.290 3.960 -0.000 0.000 0.255 17 G C 0.492 175.355 174.900 -0.062 0.000 1.270 17 G CA 0.183 45.269 45.100 -0.024 0.000 0.876 17 G HN 1.047 nan 8.290 nan 0.000 0.521 18 L N 2.313 123.461 121.223 -0.125 0.000 2.013 18 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 18 L C 2.323 179.018 176.870 -0.293 0.000 1.073 18 L CA 2.241 56.928 54.840 -0.255 0.000 0.753 18 L CB -0.724 41.086 42.059 -0.416 0.000 0.890 18 L HN 0.730 nan 8.230 nan 0.000 0.432 19 H N -2.150 116.899 119.070 -0.034 0.000 2.451 19 H HA 0.045 4.600 4.556 -0.000 0.000 0.294 19 H C 2.009 177.319 175.328 -0.030 0.000 1.028 19 H CA 1.161 57.189 56.048 -0.033 0.000 1.349 19 H CB -0.023 29.716 29.762 -0.038 0.000 1.444 19 H HN 0.493 nan 8.280 nan 0.000 0.538 20 T N -2.838 111.759 114.554 0.071 0.000 3.043 20 T HA 0.084 4.433 4.350 -0.000 0.000 0.263 20 T C 2.041 176.748 174.700 0.012 0.000 1.094 20 T CA 0.605 62.725 62.100 0.032 0.000 1.127 20 T CB -0.290 68.587 68.868 0.015 0.000 0.905 20 T HN 0.512 nan 8.240 nan 0.000 0.490 21 G N 1.708 110.507 108.800 -0.002 0.000 2.180 21 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 21 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 21 G C 0.016 174.913 174.900 -0.005 0.000 0.989 21 G CA 0.513 45.608 45.100 -0.010 0.000 0.692 21 G HN 0.668 nan 8.290 nan 0.000 0.526 22 K N 0.333 120.733 120.400 -0.001 0.000 2.249 22 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 22 K C 0.699 177.301 176.600 0.004 0.000 1.033 22 K CA -0.505 55.783 56.287 0.002 0.000 0.946 22 K CB 0.985 33.487 32.500 0.003 0.000 1.005 22 K HN 0.244 nan 8.250 nan 0.000 0.469 23 K N 2.133 122.537 120.400 0.006 0.000 2.401 23 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 23 K C -0.924 175.685 176.600 0.015 0.000 1.018 23 K CA -0.200 56.093 56.287 0.010 0.000 0.981 23 K CB 0.692 33.197 32.500 0.009 0.000 0.933 23 K HN 0.337 nan 8.250 nan 0.000 0.477 24 V N 3.233 123.160 119.914 0.022 0.000 2.932 24 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 24 V C -1.391 174.726 176.094 0.039 0.000 1.147 24 V CA -0.428 61.889 62.300 0.029 0.000 0.951 24 V CB 2.529 34.370 31.823 0.029 0.000 1.031 24 V HN 0.901 nan 8.190 nan 0.000 0.426 25 T N 7.159 121.736 114.554 0.039 0.000 2.779 25 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 25 T C -0.771 173.961 174.700 0.053 0.000 0.987 25 T CA -0.117 62.010 62.100 0.044 0.000 0.966 25 T CB 1.084 69.973 68.868 0.034 0.000 0.933 25 T HN 0.742 nan 8.240 nan 0.000 0.442 26 L N 3.986 125.251 121.223 0.069 0.000 2.313 26 L HA 0.693 5.033 4.340 -0.000 0.000 0.283 26 L C -0.530 176.376 176.870 0.061 0.000 1.013 26 L CA 0.121 55.006 54.840 0.075 0.000 0.816 26 L CB 1.488 43.620 42.059 0.121 0.000 1.236 26 L HN 0.551 nan 8.230 nan 0.000 0.419 27 T N 6.388 120.966 114.554 0.040 0.000 2.812 27 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 27 T C -0.342 174.363 174.700 0.008 0.000 0.990 27 T CA -0.344 61.772 62.100 0.028 0.000 0.960 27 T CB 1.130 70.010 68.868 0.021 0.000 0.948 27 T HN 0.558 nan 8.240 nan 0.000 0.438 28 M N 3.578 123.182 119.600 0.007 0.000 2.227 28 M HA 0.506 4.986 4.480 -0.000 0.000 0.335 28 M C -0.093 176.198 176.300 -0.015 0.000 1.053 28 M CA -0.640 54.650 55.300 -0.018 0.000 0.973 28 M CB 1.974 34.566 32.600 -0.013 0.000 1.623 28 M HN 0.339 nan 8.290 nan 0.000 0.434 29 R N 2.166 122.648 120.500 -0.030 0.000 2.778 29 R HA 0.647 4.987 4.340 -0.000 0.000 0.277 29 R C -2.731 173.550 176.300 -0.032 0.000 0.977 29 R CA -2.001 54.085 56.100 -0.023 0.000 0.950 29 R CB 1.055 31.343 30.300 -0.021 0.000 1.165 29 R HN 0.280 nan 8.270 nan 0.000 0.474 30 P HA 0.030 nan 4.420 nan 0.000 0.268 30 P C -1.196 176.083 177.300 -0.035 0.000 1.208 30 P CA 0.216 63.300 63.100 -0.028 0.000 0.777 30 P CB 0.711 32.399 31.700 -0.019 0.000 0.875 31 A N 2.836 125.632 122.820 -0.041 0.000 2.572 31 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 31 A C -2.863 174.694 177.584 -0.044 0.000 1.072 31 A CA -1.682 50.329 52.037 -0.044 0.000 0.691 31 A CB 0.834 19.800 19.000 -0.057 0.000 1.291 31 A HN 0.269 nan 8.150 nan 0.000 0.404 32 P HA 0.441 nan 4.420 nan 0.000 0.274 32 P C 0.066 177.337 177.300 -0.049 0.000 1.246 32 P CA -0.017 63.060 63.100 -0.039 0.000 0.795 32 P CB 0.625 32.306 31.700 -0.033 0.000 1.006 33 A N 2.069 124.861 122.820 -0.046 0.000 2.555 33 A HA 0.006 4.325 4.320 -0.000 0.000 0.233 33 A C 0.951 178.497 177.584 -0.062 0.000 1.060 33 A CA 0.392 52.396 52.037 -0.056 0.000 0.759 33 A CB -1.039 17.934 19.000 -0.045 0.000 0.995 33 A HN 0.764 nan 8.150 nan 0.000 0.506 34 N N 0.325 118.978 118.700 -0.080 0.000 2.828 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 34 N C 0.992 176.455 175.510 -0.078 0.000 1.044 34 N CA 1.640 54.640 53.050 -0.083 0.000 0.851 34 N CB -1.664 36.783 38.487 -0.066 0.000 1.136 34 N HN 0.756 nan 8.380 nan 0.000 0.572 35 T N -0.352 114.155 114.554 -0.079 0.000 2.777 35 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 35 T C 1.294 175.940 174.700 -0.089 0.000 1.040 35 T CA 1.689 63.745 62.100 -0.072 0.000 1.141 35 T CB -0.236 68.592 68.868 -0.067 0.000 0.868 35 T HN 0.892 nan 8.240 nan 0.000 0.444 36 G N 0.034 108.761 108.800 -0.122 0.000 2.685 36 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.387 36 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.387 36 G C -0.725 174.090 174.900 -0.142 0.000 1.324 36 G CA -0.624 44.382 45.100 -0.157 0.000 0.878 36 G HN 0.398 nan 8.290 nan 0.000 0.527 37 V N 0.473 120.292 119.914 -0.158 0.000 2.364 37 V HA 0.597 4.717 4.120 -0.000 0.000 0.272 37 V C 0.099 176.123 176.094 -0.118 0.000 1.036 37 V CA -0.255 61.955 62.300 -0.151 0.000 0.880 37 V CB 1.017 32.757 31.823 -0.139 0.000 0.991 37 V HN 0.633 nan 8.190 nan 0.000 0.460 38 I N 5.686 126.168 120.570 -0.147 0.000 2.410 38 I HA 0.424 4.593 4.170 -0.000 0.000 0.286 38 I C -0.482 175.574 176.117 -0.102 0.000 1.009 38 I CA -0.398 60.870 61.300 -0.054 0.000 1.111 38 I CB 1.440 39.426 38.000 -0.024 0.000 1.262 38 I HN 0.414 nan 8.210 nan 0.000 0.443 39 Y N 5.332 125.671 120.300 0.065 0.000 2.299 39 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 39 Y C 0.611 176.611 175.900 0.167 0.000 1.164 39 Y CA -0.182 57.959 58.100 0.069 0.000 1.234 39 Y CB 1.067 39.535 38.460 0.015 0.000 1.219 39 Y HN 0.427 nan 8.280 nan 0.000 0.497 40 R N 3.051 123.707 120.500 0.259 0.000 2.515 40 R HA 0.387 4.727 4.340 -0.000 0.000 0.291 40 R C -1.305 175.107 176.300 0.187 0.000 1.046 40 R CA -0.859 55.379 56.100 0.229 0.000 0.914 40 R CB 0.945 31.312 30.300 0.112 0.000 1.191 40 R HN 0.650 nan 8.270 nan 0.000 0.435 41 R N 2.962 123.601 120.500 0.231 0.000 2.242 41 R HA 0.104 4.443 4.340 -0.000 0.000 0.334 41 R C 0.403 176.764 176.300 0.101 0.000 1.071 41 R CA 0.072 56.261 56.100 0.148 0.000 0.922 41 R CB 1.300 31.712 30.300 0.187 0.000 1.023 41 R HN 0.776 nan 8.270 nan 0.000 0.458 42 T N -2.622 111.972 114.554 0.068 0.000 3.122 42 T HA -0.032 4.317 4.350 -0.000 0.000 0.250 42 T C 0.826 175.548 174.700 0.035 0.000 1.067 42 T CA -0.105 62.022 62.100 0.046 0.000 0.966 42 T CB 0.075 68.965 68.868 0.037 0.000 1.002 42 T HN 0.477 nan 8.240 nan 0.000 0.542 43 D N 1.100 121.523 120.400 0.038 0.000 2.349 43 D HA 0.065 4.705 4.640 -0.000 0.000 0.215 43 D C 0.627 176.943 176.300 0.026 0.000 1.016 43 D CA -0.130 53.887 54.000 0.029 0.000 0.870 43 D CB 0.049 40.865 40.800 0.027 0.000 0.917 43 D HN 0.412 nan 8.370 nan 0.000 0.524 44 L N 0.358 121.600 121.223 0.032 0.000 2.344 44 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 44 L C -0.167 176.710 176.870 0.012 0.000 1.035 44 L CA -0.902 53.952 54.840 0.024 0.000 0.807 44 L CB 1.251 43.331 42.059 0.036 0.000 1.237 44 L HN -0.260 nan 8.230 nan 0.000 0.442 45 N N 1.631 120.331 118.700 0.002 0.000 2.476 45 N HA 0.472 5.211 4.740 -0.000 0.000 0.257 45 N C -2.240 173.258 175.510 -0.020 0.000 0.970 45 N CA -0.972 52.074 53.050 -0.007 0.000 0.938 45 N CB 1.121 39.604 38.487 -0.006 0.000 1.144 45 N HN 0.396 nan 8.380 nan 0.000 0.500 46 P HA 0.533 nan 4.420 nan 0.000 0.282 46 P C -2.657 174.637 177.300 -0.009 0.000 1.287 46 P CA -1.354 61.737 63.100 -0.016 0.000 0.792 46 P CB -0.191 31.496 31.700 -0.023 0.000 1.163 47 P HA 0.063 nan 4.420 nan 0.000 0.267 47 P C -0.826 176.480 177.300 0.009 0.000 1.200 47 P CA 0.148 63.260 63.100 0.020 0.000 0.772 47 P CB 0.289 32.003 31.700 0.024 0.000 0.855 48 V N 3.201 123.140 119.914 0.042 0.000 2.459 48 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 48 V C -0.102 175.995 176.094 0.003 0.000 1.029 48 V CA -0.378 61.912 62.300 -0.016 0.000 0.874 48 V CB 1.661 33.485 31.823 0.002 0.000 0.985 48 V HN 0.440 nan 8.190 nan 0.000 0.438 49 D N 3.194 123.507 120.400 -0.146 0.000 2.163 49 D HA 0.580 5.220 4.640 -0.000 0.000 0.248 49 D C -0.897 175.232 176.300 -0.284 0.000 1.035 49 D CA 0.046 54.008 54.000 -0.063 0.000 0.872 49 D CB 1.628 42.401 40.800 -0.045 0.000 1.183 49 D HN 0.351 nan 8.370 nan 0.000 0.445 50 F N 1.850 121.837 119.950 0.062 0.000 2.646 50 F HA 0.307 4.834 4.527 -0.000 0.000 0.364 50 F C -2.161 173.694 175.800 0.091 0.000 1.137 50 F CA -1.925 56.115 58.000 0.067 0.000 1.085 50 F CB 1.832 40.872 39.000 0.067 0.000 1.331 50 F HN -0.028 nan 8.300 nan 0.000 0.472 51 P HA 0.129 nan 4.420 nan 0.000 0.272 51 P C -0.436 176.930 177.300 0.110 0.000 1.230 51 P CA -0.445 62.711 63.100 0.093 0.000 0.788 51 P CB 0.807 32.523 31.700 0.026 0.000 0.949 52 A N 1.590 124.443 122.820 0.056 0.000 2.639 52 A HA 0.196 4.516 4.320 -0.000 0.000 0.295 52 A C -0.018 177.552 177.584 -0.024 0.000 1.443 52 A CA 0.559 52.603 52.037 0.011 0.000 1.117 52 A CB -1.449 17.485 19.000 -0.110 0.000 1.098 52 A HN 0.462 nan 8.150 nan 0.000 0.552 53 D N 1.837 122.241 120.400 0.008 0.000 2.696 53 D HA 0.549 5.189 4.640 -0.000 0.000 0.251 53 D C 0.830 177.129 176.300 -0.001 0.000 1.188 53 D CA 0.147 54.147 54.000 0.001 0.000 0.876 53 D CB 1.579 42.389 40.800 0.017 0.000 1.334 53 D HN 0.265 nan 8.370 nan 0.000 0.540 54 A N 4.142 126.953 122.820 -0.015 0.000 2.024 54 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 54 A C 1.664 179.251 177.584 0.005 0.000 1.164 54 A CA 1.314 53.344 52.037 -0.011 0.000 0.643 54 A CB -0.299 18.688 19.000 -0.023 0.000 0.806 54 A HN 0.634 nan 8.150 nan 0.000 0.451 55 K N 0.206 120.612 120.400 0.010 0.000 2.486 55 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 55 K C 1.553 178.165 176.600 0.020 0.000 1.033 55 K CA 0.964 57.260 56.287 0.016 0.000 1.004 55 K CB 0.032 32.542 32.500 0.017 0.000 0.798 55 K HN 0.614 nan 8.250 nan 0.000 0.495 56 S N -0.259 115.457 115.700 0.026 0.000 2.577 56 S HA 0.101 4.570 4.470 -0.000 0.000 0.219 56 S C 0.511 175.132 174.600 0.035 0.000 0.962 56 S CA -0.626 57.601 58.200 0.044 0.000 0.921 56 S CB 0.088 63.334 63.200 0.077 0.000 0.789 56 S HN -0.142 nan 8.310 nan 0.000 0.497 57 V N 3.129 123.050 119.914 0.012 0.000 2.508 57 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 57 V C 0.820 176.911 176.094 -0.004 0.000 1.041 57 V CA -0.577 61.717 62.300 -0.009 0.000 1.016 57 V CB 0.434 32.252 31.823 -0.009 0.000 0.984 57 V HN 0.515 nan 8.190 nan 0.000 0.478 58 R N 3.158 123.645 120.500 -0.021 0.000 2.640 58 R HA 0.002 4.342 4.340 -0.000 0.000 0.270 58 R C 0.094 176.391 176.300 -0.006 0.000 1.024 58 R CA -0.298 55.793 56.100 -0.015 0.000 1.085 58 R CB 0.288 30.568 30.300 -0.034 0.000 0.963 58 R HN 0.784 nan 8.270 nan 0.000 0.426 59 D N 2.358 122.760 120.400 0.003 0.000 2.470 59 D HA 0.105 4.745 4.640 -0.000 0.000 0.226 59 D C -1.201 175.106 176.300 0.011 0.000 1.196 59 D CA 0.632 54.640 54.000 0.013 0.000 0.979 59 D CB 0.342 41.151 40.800 0.015 0.000 1.059 59 D HN 0.463 nan 8.370 nan 0.000 0.515 60 T N 2.258 116.822 114.554 0.016 0.000 2.893 60 T HA 0.177 4.527 4.350 -0.000 0.000 0.337 60 T C 0.540 175.267 174.700 0.046 0.000 1.587 60 T CA -0.551 61.559 62.100 0.017 0.000 1.066 60 T CB 0.951 69.812 68.868 -0.012 0.000 1.414 60 T HN 0.216 nan 8.240 nan 0.000 0.488 61 M N 2.905 122.542 119.600 0.062 0.000 2.502 61 M HA 0.174 4.654 4.480 -0.000 0.000 0.243 61 M C 1.665 178.065 176.300 0.167 0.000 1.130 61 M CA 0.126 55.495 55.300 0.115 0.000 1.055 61 M CB 0.014 32.662 32.600 0.081 0.000 1.457 61 M HN 0.598 nan 8.290 nan 0.000 0.488 62 L N 0.555 121.822 121.223 0.073 0.000 2.012 62 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 62 L C 0.873 177.793 176.870 0.085 0.000 1.073 62 L CA 1.435 56.297 54.840 0.037 0.000 0.748 62 L CB -0.110 41.871 42.059 -0.130 0.000 0.891 62 L HN 0.546 nan 8.230 nan 0.000 0.431 63 C N -5.292 113.963 119.300 -0.076 0.000 3.284 63 C HA 0.556 5.016 4.460 -0.000 0.000 0.348 63 C C -0.033 174.652 174.990 -0.508 0.000 1.448 63 C CA -0.710 58.054 59.018 -0.422 0.000 1.223 63 C CB 0.857 28.476 27.740 -0.202 0.000 1.588 63 C HN 0.178 nan 8.230 nan 0.000 0.451 64 T N 1.513 115.696 114.554 -0.619 0.000 2.727 64 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 64 T C -0.344 174.192 174.700 -0.274 0.000 0.942 64 T CA 0.043 61.940 62.100 -0.338 0.000 0.997 64 T CB 0.139 68.848 68.868 -0.265 0.000 0.917 64 T HN 0.944 nan 8.240 nan 0.000 0.487 65 C N 6.396 125.573 119.300 -0.205 0.000 2.379 65 C HA 0.670 5.130 4.460 -0.000 0.000 0.323 65 C C -0.370 174.511 174.990 -0.181 0.000 1.262 65 C CA -1.007 57.886 59.018 -0.208 0.000 1.581 65 C CB -0.689 26.959 27.740 -0.154 0.000 2.221 65 C HN 0.849 nan 8.230 nan 0.000 0.497 66 L N 6.009 127.075 121.223 -0.263 0.000 2.312 66 L HA 0.791 5.131 4.340 -0.000 0.000 0.281 66 L C -0.016 176.817 176.870 -0.063 0.000 1.070 66 L CA -0.313 54.430 54.840 -0.163 0.000 0.805 66 L CB 1.372 43.278 42.059 -0.254 0.000 1.174 66 L HN 0.484 nan 8.230 nan 0.000 0.434 67 V N 2.908 122.935 119.914 0.189 0.000 3.012 67 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 67 V C -1.125 175.143 176.094 0.290 0.000 1.166 67 V CA -0.610 61.867 62.300 0.295 0.000 0.974 67 V CB 2.481 34.372 31.823 0.113 0.000 1.040 67 V HN 0.978 nan 8.190 nan 0.000 0.428 68 N N 3.410 122.258 118.700 0.246 0.000 2.502 68 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 68 N C 0.751 176.275 175.510 0.024 0.000 1.223 68 N CA -0.091 52.984 53.050 0.042 0.000 0.966 68 N CB 0.701 39.124 38.487 -0.106 0.000 1.203 68 N HN 0.788 nan 8.380 nan 0.000 0.565 69 E N -0.964 119.202 120.200 -0.058 0.000 2.209 69 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 69 E C 0.258 176.728 176.600 -0.216 0.000 0.993 69 E CA 1.227 57.529 56.400 -0.162 0.000 0.819 69 E CB -0.558 28.986 29.700 -0.261 0.000 0.745 69 E HN 0.581 nan 8.360 nan 0.000 0.477 70 H N 0.552 119.618 119.070 -0.007 0.000 2.533 70 H HA 0.026 4.582 4.556 -0.000 0.000 0.271 70 H C 0.110 175.451 175.328 0.022 0.000 1.000 70 H CA 0.896 56.945 56.048 0.002 0.000 1.149 70 H CB 0.206 29.963 29.762 -0.009 0.000 1.375 70 H HN 0.234 nan 8.280 nan 0.000 0.582 71 D N 0.281 120.746 120.400 0.108 0.000 3.041 71 D HA -0.167 4.472 4.640 -0.000 0.000 0.220 71 D C -0.455 175.917 176.300 0.121 0.000 1.157 71 D CA 0.281 54.337 54.000 0.093 0.000 0.876 71 D CB -1.531 39.304 40.800 0.059 0.000 1.107 71 D HN 0.069 nan 8.370 nan 0.000 0.422 72 V N 0.458 120.481 119.914 0.181 0.000 2.732 72 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 72 V C 1.177 177.446 176.094 0.292 0.000 1.060 72 V CA 0.041 62.473 62.300 0.220 0.000 1.038 72 V CB 1.614 33.595 31.823 0.264 0.000 1.003 72 V HN 0.105 nan 8.190 nan 0.000 0.481 73 R N 3.284 123.854 120.500 0.116 0.000 2.807 73 R HA 0.719 5.058 4.340 -0.000 0.000 0.276 73 R C -1.349 174.716 176.300 -0.392 0.000 0.979 73 R CA -0.802 55.232 56.100 -0.111 0.000 0.928 73 R CB 2.399 32.647 30.300 -0.086 0.000 1.191 73 R HN 0.556 nan 8.270 nan 0.000 0.471 74 I N 1.316 121.470 120.570 -0.692 0.000 2.448 74 I HA 0.169 4.339 4.170 -0.000 0.000 0.281 74 I C -0.163 175.697 176.117 -0.428 0.000 1.027 74 I CA -0.412 60.543 61.300 -0.575 0.000 1.111 74 I CB 1.953 39.491 38.000 -0.770 0.000 1.236 74 I HN 0.515 nan 8.210 nan 0.000 0.452 75 S N 3.822 119.358 115.700 -0.273 0.000 2.610 75 S HA 0.368 4.838 4.470 -0.000 0.000 0.273 75 S C 0.443 174.909 174.600 -0.224 0.000 1.274 75 S CA 0.182 58.253 58.200 -0.215 0.000 1.023 75 S CB 0.649 63.780 63.200 -0.114 0.000 0.962 75 S HN 0.774 nan 8.310 nan 0.000 0.523 76 T N 1.319 115.734 114.554 -0.230 0.000 3.967 76 T HA -0.129 4.221 4.350 -0.000 0.000 0.366 76 T C 0.589 175.106 174.700 -0.305 0.000 0.759 76 T CA 0.778 62.727 62.100 -0.251 0.000 1.971 76 T CB -2.742 66.028 68.868 -0.163 0.000 1.806 76 T HN 1.394 nan 8.240 nan 0.000 0.825 77 V N -0.931 118.769 119.914 -0.358 0.000 3.649 77 V HA 0.073 4.193 4.120 -0.000 0.000 0.275 77 V C 2.333 178.294 176.094 -0.221 0.000 1.281 77 V CA 1.009 63.086 62.300 -0.371 0.000 1.143 77 V CB 0.020 31.446 31.823 -0.663 0.000 0.892 77 V HN 0.751 nan 8.190 nan 0.000 0.441 78 E N 1.243 121.302 120.200 -0.235 0.000 2.110 78 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 78 E C 1.769 178.426 176.600 0.095 0.000 0.988 78 E CA 2.198 58.552 56.400 -0.077 0.000 0.804 78 E CB -0.782 28.884 29.700 -0.057 0.000 0.745 78 E HN 0.855 nan 8.360 nan 0.000 0.458 79 H N 0.158 119.261 119.070 0.054 0.000 2.384 79 H HA 0.034 4.590 4.556 -0.001 0.000 0.300 79 H C 2.250 177.631 175.328 0.088 0.000 1.057 79 H CA 0.644 56.783 56.048 0.153 0.000 1.370 79 H CB 0.148 30.092 29.762 0.304 0.000 1.417 79 H HN 0.069 nan 8.280 nan 0.000 0.527 80 L N 1.511 122.646 121.223 -0.146 0.000 2.046 80 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 80 L C 1.661 178.481 176.870 -0.082 0.000 1.077 80 L CA 1.533 56.083 54.840 -0.483 0.000 0.747 80 L CB -0.692 40.882 42.059 -0.809 0.000 0.896 80 L HN 0.125 nan 8.230 nan 0.000 0.432 81 N N 0.077 118.798 118.700 0.034 0.000 2.149 81 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 81 N C 1.819 177.344 175.510 0.025 0.000 1.019 81 N CA 1.539 54.665 53.050 0.128 0.000 0.857 81 N CB -0.388 38.205 38.487 0.176 0.000 0.997 81 N HN 0.559 nan 8.380 nan 0.000 0.426 82 A N 0.353 123.211 122.820 0.064 0.000 1.933 82 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 82 A C 2.301 179.814 177.584 -0.118 0.000 1.175 82 A CA 1.846 53.898 52.037 0.025 0.000 0.628 82 A CB -0.867 18.280 19.000 0.245 0.000 0.814 82 A HN 0.322 nan 8.150 nan 0.000 0.444 83 A N -0.062 122.803 122.820 0.075 0.000 1.902 83 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 83 A C 2.153 179.664 177.584 -0.122 0.000 1.181 83 A CA 1.459 53.552 52.037 0.095 0.000 0.623 83 A CB -0.643 18.501 19.000 0.240 0.000 0.818 83 A HN 0.475 nan 8.150 nan 0.000 0.443 84 L N -0.705 120.415 121.223 -0.172 0.000 2.042 84 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 84 L C 3.093 179.568 176.870 -0.659 0.000 1.076 84 L CA 1.238 55.908 54.840 -0.283 0.000 0.749 84 L CB -0.660 41.321 42.059 -0.131 0.000 0.893 84 L HN 0.438 nan 8.230 nan 0.000 0.432 85 A N 0.410 122.629 122.820 -1.003 0.000 1.898 85 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 85 A C 2.439 179.788 177.584 -0.391 0.000 1.181 85 A CA 1.642 52.965 52.037 -1.190 0.000 0.620 85 A CB -1.309 17.125 19.000 -0.943 0.000 0.819 85 A HN 0.438 nan 8.150 nan 0.000 0.442 86 G N -0.269 108.226 108.800 -0.508 0.000 2.442 86 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 86 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 86 G C 1.332 176.248 174.900 0.027 0.000 1.141 86 G CA 1.133 45.936 45.100 -0.494 0.000 0.763 86 G HN 0.462 nan 8.290 nan 0.000 0.554 87 L N 0.225 121.442 121.223 -0.010 0.000 2.607 87 L HA 0.319 4.659 4.340 -0.000 0.000 0.228 87 L C 1.787 178.613 176.870 -0.073 0.000 1.123 87 L CA 0.250 55.143 54.840 0.088 0.000 0.890 87 L CB 0.073 42.153 42.059 0.035 0.000 1.103 87 L HN 0.314 nan 8.230 nan 0.000 0.468 88 G N 1.298 109.938 108.800 -0.267 0.000 2.221 88 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 88 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 88 G C 0.115 174.755 174.900 -0.435 0.000 1.041 88 G CA -0.342 44.306 45.100 -0.754 0.000 0.807 88 G HN 0.155 nan 8.290 nan 0.000 0.502 89 I N 1.273 121.688 120.570 -0.257 0.000 2.436 89 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 89 I C 0.988 177.091 176.117 -0.024 0.000 1.083 89 I CA -0.537 60.685 61.300 -0.130 0.000 1.372 89 I CB 0.756 38.705 38.000 -0.086 0.000 1.408 89 I HN 0.148 nan 8.210 nan 0.000 0.516 90 D N 4.705 125.051 120.400 -0.091 0.000 2.216 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 90 D C 0.148 176.371 176.300 -0.128 0.000 0.960 90 D CA 1.043 54.969 54.000 -0.123 0.000 0.861 90 D CB 0.601 41.294 40.800 -0.179 0.000 0.985 90 D HN 0.508 nan 8.370 nan 0.000 0.493 91 N N 0.503 119.142 118.700 -0.102 0.000 2.430 91 N HA 0.475 5.215 4.740 -0.000 0.000 0.290 91 N C -0.915 174.544 175.510 -0.085 0.000 1.063 91 N CA -0.290 52.700 53.050 -0.100 0.000 0.883 91 N CB 3.113 41.545 38.487 -0.092 0.000 1.465 91 N HN 0.069 nan 8.380 nan 0.000 0.493 92 I N 1.264 121.776 120.570 -0.097 0.000 2.800 92 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 92 I C -1.747 174.296 176.117 -0.124 0.000 1.538 92 I CA -0.724 60.517 61.300 -0.099 0.000 1.010 92 I CB 1.805 39.742 38.000 -0.105 0.000 1.381 92 I HN 0.247 nan 8.210 nan 0.000 0.462 93 I N 7.473 127.981 120.570 -0.104 0.000 2.321 93 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 93 I C -0.168 175.871 176.117 -0.130 0.000 0.998 93 I CA -0.418 60.817 61.300 -0.107 0.000 1.227 93 I CB 1.027 38.991 38.000 -0.060 0.000 1.368 93 I HN 0.362 nan 8.210 nan 0.000 0.466 94 I N 6.166 126.616 120.570 -0.201 0.000 2.359 94 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 94 I C 0.294 176.374 176.117 -0.062 0.000 1.018 94 I CA -0.332 60.848 61.300 -0.200 0.000 1.173 94 I CB 0.894 38.598 38.000 -0.493 0.000 1.326 94 I HN 0.498 nan 8.210 nan 0.000 0.462 95 E N 6.002 126.196 120.200 -0.010 0.000 2.191 95 E HA 0.568 4.917 4.350 -0.000 0.000 0.278 95 E C -0.960 175.669 176.600 0.049 0.000 0.972 95 E CA -0.682 55.737 56.400 0.032 0.000 0.804 95 E CB 2.449 32.163 29.700 0.023 0.000 1.110 95 E HN 0.409 nan 8.360 nan 0.000 0.394 96 V N 0.532 120.483 119.914 0.062 0.000 2.760 96 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 96 V C -0.333 175.786 176.094 0.043 0.000 1.077 96 V CA -1.153 61.178 62.300 0.051 0.000 0.910 96 V CB 1.857 33.708 31.823 0.046 0.000 1.008 96 V HN 0.725 nan 8.190 nan 0.000 0.424 97 N N 2.006 120.727 118.700 0.034 0.000 2.451 97 N HA 0.658 5.398 4.740 -0.000 0.000 0.264 97 N C -0.271 175.252 175.510 0.022 0.000 1.167 97 N CA 0.374 53.441 53.050 0.030 0.000 0.898 97 N CB 0.966 39.469 38.487 0.026 0.000 1.176 97 N HN 1.376 nan 8.380 nan 0.000 0.507 98 A N -0.128 122.702 122.820 0.017 0.000 2.601 98 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 98 A C -2.825 174.751 177.584 -0.014 0.000 1.075 98 A CA -1.031 51.009 52.037 0.006 0.000 0.671 98 A CB 0.883 19.887 19.000 0.006 0.000 1.277 98 A HN 0.005 nan 8.150 nan 0.000 0.417 99 P HA 0.216 nan 4.420 nan 0.000 0.255 99 P C -0.426 176.817 177.300 -0.094 0.000 1.427 99 P CA 0.817 63.880 63.100 -0.062 0.000 0.863 99 P CB 0.095 31.771 31.700 -0.041 0.000 1.444 100 E N -1.107 119.050 120.200 -0.072 0.000 2.352 100 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 100 E C -1.097 175.472 176.600 -0.051 0.000 0.930 100 E CA -0.837 55.516 56.400 -0.079 0.000 0.765 100 E CB 2.021 31.695 29.700 -0.044 0.000 1.219 100 E HN -0.366 nan 8.360 nan 0.000 0.434 101 V N 4.719 124.591 119.914 -0.070 0.000 2.740 101 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 101 V C -1.909 174.217 176.094 0.053 0.000 1.054 101 V CA -0.973 61.320 62.300 -0.011 0.000 1.106 101 V CB 0.674 32.454 31.823 -0.071 0.000 0.957 101 V HN 0.623 nan 8.190 nan 0.000 0.486 102 P HA 0.073 nan 4.420 nan 0.000 0.268 102 P C 0.592 178.013 177.300 0.202 0.000 1.205 102 P CA -0.077 63.105 63.100 0.136 0.000 0.771 102 P CB 0.933 32.722 31.700 0.148 0.000 0.858 103 I N 3.202 123.833 120.570 0.102 0.000 2.761 103 I HA -0.146 4.024 4.170 -0.000 0.000 0.261 103 I C 1.404 177.568 176.117 0.078 0.000 1.198 103 I CA 0.977 62.343 61.300 0.110 0.000 1.482 103 I CB -0.567 37.441 38.000 0.014 0.000 1.100 103 I HN 0.271 nan 8.210 nan 0.000 0.445 104 M N 0.469 120.072 119.600 0.005 0.000 7.319 104 M HA -0.335 4.145 4.480 -0.000 0.000 0.321 104 M C 1.140 177.395 176.300 -0.076 0.000 0.480 104 M CA 2.212 57.456 55.300 -0.093 0.000 1.311 104 M CB -2.400 30.023 32.600 -0.295 0.000 0.421 104 M HN 0.487 nan 8.290 nan 0.000 0.817 105 D N 0.964 121.297 120.400 -0.112 0.000 2.328 105 D HA 0.377 5.016 4.640 -0.000 0.000 0.226 105 D C 1.321 177.576 176.300 -0.075 0.000 1.066 105 D CA 1.349 55.298 54.000 -0.085 0.000 0.861 105 D CB -0.241 40.502 40.800 -0.095 0.000 0.912 105 D HN 1.158 nan 8.370 nan 0.000 0.521 106 G N -0.165 108.611 108.800 -0.040 0.000 2.195 106 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.246 106 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.246 106 G C 0.449 175.286 174.900 -0.105 0.000 0.984 106 G CA 0.550 45.633 45.100 -0.028 0.000 0.633 106 G HN 0.870 nan 8.290 nan 0.000 0.525 107 S N -1.012 114.632 115.700 -0.094 0.000 2.776 107 S HA 0.861 5.330 4.470 -0.000 0.000 0.306 107 S C 1.347 175.935 174.600 -0.020 0.000 1.114 107 S CA 0.357 58.493 58.200 -0.108 0.000 0.973 107 S CB 1.710 64.853 63.200 -0.096 0.000 1.250 107 S HN 1.571 nan 8.310 nan 0.000 0.549 108 A N 0.225 123.053 122.820 0.013 0.000 2.220 108 A HA 0.294 4.614 4.320 -0.000 0.000 0.211 108 A C 2.086 179.678 177.584 0.012 0.000 1.176 108 A CA 0.835 52.992 52.037 0.199 0.000 0.834 108 A CB -1.087 18.087 19.000 0.289 0.000 0.868 108 A HN 0.788 nan 8.150 nan 0.000 0.488 109 S N 0.888 116.466 115.700 -0.204 0.000 2.359 109 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 109 S C -0.308 173.877 174.600 -0.690 0.000 1.035 109 S CA 1.922 59.831 58.200 -0.484 0.000 1.018 109 S CB -0.772 62.159 63.200 -0.448 0.000 0.876 109 S HN 0.403 nan 8.310 nan 0.000 0.448 110 P HA -0.052 nan 4.420 nan 0.000 0.216 110 P C 0.803 177.906 177.300 -0.328 0.000 1.150 110 P CA 1.196 64.037 63.100 -0.431 0.000 0.837 110 P CB -0.156 31.231 31.700 -0.523 0.000 0.786 111 F N -1.462 118.458 119.950 -0.050 0.000 2.163 111 F HA -0.127 4.399 4.527 -0.000 0.000 0.297 111 F C 2.340 178.145 175.800 0.008 0.000 1.094 111 F CA 0.469 58.475 58.000 0.009 0.000 1.290 111 F CB -1.337 37.691 39.000 0.047 0.000 1.017 111 F HN -0.302 nan 8.300 nan 0.000 0.483 112 V N -0.246 119.738 119.914 0.116 0.000 2.282 112 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 112 V C 2.127 178.313 176.094 0.153 0.000 1.057 112 V CA 1.915 64.271 62.300 0.094 0.000 1.032 112 V CB -0.797 31.029 31.823 0.004 0.000 0.645 112 V HN 0.286 nan 8.190 nan 0.000 0.447 113 Y N -0.555 119.793 120.300 0.080 0.000 2.242 113 Y HA -0.070 4.479 4.550 -0.001 0.000 0.291 113 Y C 2.271 178.202 175.900 0.051 0.000 1.137 113 Y CA 0.461 58.590 58.100 0.047 0.000 1.181 113 Y CB -1.006 37.462 38.460 0.013 0.000 0.989 113 Y HN 0.152 nan 8.280 nan 0.000 0.527 114 L N -0.783 120.570 121.223 0.216 0.000 2.012 114 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 114 L C 2.294 179.244 176.870 0.133 0.000 1.073 114 L CA 1.300 56.234 54.840 0.156 0.000 0.748 114 L CB -0.704 41.454 42.059 0.165 0.000 0.891 114 L HN 0.213 nan 8.230 nan 0.000 0.431 115 L N -0.839 120.469 121.223 0.141 0.000 2.046 115 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 115 L C 2.442 179.368 176.870 0.094 0.000 1.077 115 L CA 1.192 56.093 54.840 0.102 0.000 0.747 115 L CB -0.481 41.635 42.059 0.094 0.000 0.896 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 L N -0.584 120.714 121.223 0.124 0.000 2.141 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 116 L C 2.103 179.021 176.870 0.081 0.000 1.094 116 L CA 0.758 55.662 54.840 0.108 0.000 0.763 116 L CB -0.552 41.592 42.059 0.142 0.000 0.908 116 L HN 0.256 nan 8.230 nan 0.000 0.437 117 D N 0.319 120.771 120.400 0.086 0.000 2.178 117 D HA -0.124 4.515 4.640 -0.000 0.000 0.202 117 D C 2.248 178.575 176.300 0.045 0.000 0.974 117 D CA 1.345 55.379 54.000 0.056 0.000 0.841 117 D CB 0.009 40.843 40.800 0.057 0.000 0.953 117 D HN 0.283 nan 8.370 nan 0.000 0.478 118 A N 0.259 123.110 122.820 0.051 0.000 1.902 118 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 118 A C 1.346 178.948 177.584 0.030 0.000 1.181 118 A CA 1.638 53.698 52.037 0.037 0.000 0.623 118 A CB -0.564 18.458 19.000 0.037 0.000 0.818 118 A HN 0.388 nan 8.150 nan 0.000 0.443 119 G N -1.751 107.070 108.800 0.036 0.000 2.784 119 G HA2 0.009 3.968 3.960 -0.000 0.000 0.686 119 G HA3 0.009 3.968 3.960 -0.000 0.000 0.686 119 G C -0.646 174.268 174.900 0.024 0.000 1.156 119 G CA -0.349 44.770 45.100 0.030 0.000 0.757 119 G HN 0.607 nan 8.290 nan 0.000 0.642 120 I N 0.967 121.552 120.570 0.025 0.000 2.331 120 I HA 0.459 4.628 4.170 -0.000 0.000 0.292 120 I C 0.323 176.445 176.117 0.010 0.000 0.998 120 I CA -0.596 60.712 61.300 0.014 0.000 1.267 120 I CB 1.758 39.770 38.000 0.020 0.000 1.386 120 I HN 0.641 nan 8.210 nan 0.000 0.476 121 E N 6.601 126.800 120.200 -0.002 0.000 2.151 121 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 121 E C -0.978 175.617 176.600 -0.008 0.000 0.936 121 E CA -0.453 55.945 56.400 -0.002 0.000 0.777 121 E CB 1.017 30.713 29.700 -0.007 0.000 1.108 121 E HN 0.422 nan 8.360 nan 0.000 0.401 122 E N 3.837 124.038 120.200 0.001 0.000 2.283 122 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 122 E C -0.393 176.206 176.600 -0.002 0.000 1.027 122 E CA -0.473 55.928 56.400 0.001 0.000 0.843 122 E CB 1.208 30.919 29.700 0.018 0.000 1.062 122 E HN 0.488 nan 8.360 nan 0.000 0.401 123 L N 2.456 123.673 121.223 -0.010 0.000 2.344 123 L HA 0.280 4.619 4.340 -0.000 0.000 0.272 123 L C 0.527 177.396 176.870 -0.003 0.000 1.035 123 L CA -0.909 53.924 54.840 -0.012 0.000 0.807 123 L CB 0.890 42.934 42.059 -0.026 0.000 1.237 123 L HN 0.392 nan 8.230 nan 0.000 0.442 124 N N 1.445 120.144 118.700 -0.002 0.000 2.878 124 N HA 0.053 4.793 4.740 -0.000 0.000 0.282 124 N C -0.686 174.825 175.510 0.003 0.000 1.284 124 N CA -0.051 53.002 53.050 0.005 0.000 1.053 124 N CB -0.063 38.427 38.487 0.005 0.000 1.382 124 N HN 0.605 nan 8.380 nan 0.000 0.529 125 S N -1.976 113.724 115.700 -0.000 0.000 2.541 125 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 125 S C -0.533 174.069 174.600 0.003 0.000 1.133 125 S CA -1.104 57.094 58.200 -0.004 0.000 0.876 125 S CB 1.892 65.080 63.200 -0.020 0.000 1.105 125 S HN 0.177 nan 8.310 nan 0.000 0.470 126 A N 2.251 125.078 122.820 0.012 0.000 2.488 126 A HA 0.428 4.748 4.320 -0.000 0.000 0.249 126 A C 0.404 177.998 177.584 0.017 0.000 1.083 126 A CA -0.295 51.766 52.037 0.041 0.000 0.768 126 A CB -0.082 18.949 19.000 0.051 0.000 1.017 126 A HN 0.870 nan 8.150 nan 0.000 0.496 127 K N 2.498 122.923 120.400 0.043 0.000 2.379 127 K HA 0.124 4.444 4.320 -0.000 0.000 0.284 127 K C -0.454 176.118 176.600 -0.048 0.000 1.044 127 K CA 0.215 56.461 56.287 -0.069 0.000 0.974 127 K CB 0.241 32.664 32.500 -0.128 0.000 0.962 127 K HN 0.638 nan 8.250 nan 0.000 0.474 128 K N 4.201 124.535 120.400 -0.110 0.000 2.234 128 K HA 0.225 4.545 4.320 -0.000 0.000 0.277 128 K C -0.955 175.678 176.600 0.056 0.000 1.038 128 K CA -0.470 55.816 56.287 -0.001 0.000 0.888 128 K CB 0.736 33.100 32.500 -0.226 0.000 1.091 128 K HN 0.327 nan 8.250 nan 0.000 0.467 129 F N 2.308 122.453 119.950 0.325 0.000 2.421 129 F HA 0.310 4.837 4.527 -0.000 0.000 0.337 129 F C 0.342 176.344 175.800 0.337 0.000 1.105 129 F CA -0.975 57.233 58.000 0.346 0.000 1.049 129 F CB 0.955 40.180 39.000 0.374 0.000 1.139 129 F HN 0.282 nan 8.300 nan 0.000 0.479 130 L N 5.014 126.459 121.223 0.369 0.000 2.295 130 L HA 0.373 4.712 4.340 -0.000 0.000 0.288 130 L C -0.001 176.984 176.870 0.191 0.000 1.079 130 L CA -0.258 54.663 54.840 0.136 0.000 0.830 130 L CB 0.029 41.983 42.059 -0.175 0.000 1.200 130 L HN 0.614 nan 8.230 nan 0.000 0.438 131 R N 5.390 126.037 120.500 0.245 0.000 2.265 131 R HA 0.345 4.684 4.340 -0.000 0.000 0.319 131 R C -0.914 175.516 176.300 0.218 0.000 1.006 131 R CA -0.875 55.359 56.100 0.224 0.000 0.880 131 R CB 0.872 31.296 30.300 0.205 0.000 1.077 131 R HN 0.536 nan 8.270 nan 0.000 0.454 132 L N 5.453 126.798 121.223 0.203 0.000 2.418 132 L HA 0.074 4.414 4.340 -0.000 0.000 0.274 132 L C 0.957 177.926 176.870 0.164 0.000 1.135 132 L CA 0.825 55.785 54.840 0.200 0.000 0.870 132 L CB 1.236 43.417 42.059 0.204 0.000 1.154 132 L HN 0.825 nan 8.230 nan 0.000 0.462 133 K N 2.021 122.508 120.400 0.146 0.000 2.335 133 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 133 K C 0.094 176.744 176.600 0.085 0.000 1.058 133 K CA 0.297 56.641 56.287 0.095 0.000 0.988 133 K CB 0.856 33.388 32.500 0.054 0.000 0.880 133 K HN 0.633 nan 8.250 nan 0.000 0.513 134 E N 0.030 120.290 120.200 0.099 0.000 2.404 134 E HA 0.254 4.604 4.350 -0.000 0.000 0.264 134 E C -1.049 175.608 176.600 0.095 0.000 0.946 134 E CA -0.724 55.725 56.400 0.082 0.000 0.806 134 E CB 1.917 31.656 29.700 0.066 0.000 1.334 134 E HN -0.222 nan 8.360 nan 0.000 0.429 135 T N 1.142 115.740 114.554 0.074 0.000 2.744 135 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 135 T C -0.554 174.186 174.700 0.067 0.000 0.957 135 T CA -0.522 61.622 62.100 0.072 0.000 1.002 135 T CB 0.653 69.549 68.868 0.046 0.000 0.919 135 T HN 0.097 nan 8.240 nan 0.000 0.468 136 V N 4.566 124.531 119.914 0.084 0.000 2.448 136 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 136 V C 0.179 176.320 176.094 0.078 0.000 1.025 136 V CA -0.974 61.375 62.300 0.080 0.000 0.859 136 V CB 1.560 33.443 31.823 0.099 0.000 0.988 136 V HN 0.744 nan 8.190 nan 0.000 0.431 137 R N 3.622 124.157 120.500 0.059 0.000 2.740 137 R HA 0.892 5.231 4.340 -0.000 0.000 0.282 137 R C -1.384 174.960 176.300 0.073 0.000 0.969 137 R CA -0.449 55.688 56.100 0.063 0.000 0.918 137 R CB 2.289 32.596 30.300 0.011 0.000 1.175 137 R HN 0.666 nan 8.270 nan 0.000 0.464 138 V N -0.912 119.065 119.914 0.105 0.000 3.078 138 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 138 V C -1.085 175.088 176.094 0.133 0.000 1.138 138 V CA -0.824 61.536 62.300 0.101 0.000 1.007 138 V CB 2.147 34.030 31.823 0.100 0.000 1.045 138 V HN 0.941 nan 8.190 nan 0.000 0.432 139 E N 0.870 121.136 120.200 0.110 0.000 2.408 139 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 139 E C -1.925 174.732 176.600 0.095 0.000 0.935 139 E CA -0.630 55.848 56.400 0.129 0.000 0.775 139 E CB 2.650 32.414 29.700 0.107 0.000 1.277 139 E HN 0.888 nan 8.360 nan 0.000 0.455 140 D N 0.679 121.138 120.400 0.098 0.000 2.351 140 D HA 0.316 4.955 4.640 -0.000 0.000 0.235 140 D C 0.307 176.648 176.300 0.069 0.000 1.331 140 D CA 0.831 54.872 54.000 0.070 0.000 0.959 140 D CB 0.563 41.398 40.800 0.058 0.000 1.432 140 D HN 0.679 nan 8.370 nan 0.000 0.544 141 G N 4.323 113.161 108.800 0.064 0.000 2.561 141 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.289 141 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.289 141 G C 0.752 175.711 174.900 0.100 0.000 1.169 141 G CA 0.628 45.766 45.100 0.064 0.000 0.980 141 G HN 0.588 nan 8.290 nan 0.000 0.550 142 D N 1.460 121.929 120.400 0.116 0.000 2.355 142 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 142 D C 0.928 177.412 176.300 0.306 0.000 1.004 142 D CA 0.839 54.958 54.000 0.197 0.000 0.880 142 D CB -0.102 40.817 40.800 0.198 0.000 0.911 142 D HN 0.659 nan 8.370 nan 0.000 0.528 143 K N 0.873 121.379 120.400 0.177 0.000 2.270 143 K HA 0.313 4.633 4.320 -0.000 0.000 0.276 143 K C -0.001 176.730 176.600 0.217 0.000 1.023 143 K CA -0.350 55.996 56.287 0.099 0.000 0.955 143 K CB 0.942 33.442 32.500 0.001 0.000 0.975 143 K HN 0.277 nan 8.250 nan 0.000 0.471 144 W N -0.544 120.776 121.300 0.033 0.000 3.213 144 W HA 0.695 5.354 4.660 -0.000 0.000 0.318 144 W C -1.917 174.542 176.519 -0.100 0.000 1.248 144 W CA -1.141 56.190 57.345 -0.023 0.000 1.187 144 W CB 0.980 30.420 29.460 -0.033 0.000 1.403 144 W HN 0.605 nan 8.180 nan 0.000 0.556 145 A N 2.150 125.100 122.820 0.217 0.000 2.520 145 A HA 0.707 5.026 4.320 -0.000 0.000 0.298 145 A C -1.253 176.400 177.584 0.115 0.000 1.051 145 A CA -0.714 51.321 52.037 -0.003 0.000 0.690 145 A CB 2.246 21.241 19.000 -0.009 0.000 1.281 145 A HN 0.715 nan 8.150 nan 0.000 0.402 146 E N 1.565 121.766 120.200 0.001 0.000 2.367 146 E HA 0.755 5.104 4.350 -0.000 0.000 0.273 146 E C -1.894 174.745 176.600 0.064 0.000 0.903 146 E CA -0.803 55.637 56.400 0.067 0.000 0.764 146 E CB 1.829 31.581 29.700 0.088 0.000 1.252 146 E HN 0.483 nan 8.360 nan 0.000 0.446 147 L N 2.338 123.652 121.223 0.153 0.000 2.341 147 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 147 L C -0.645 176.325 176.870 0.168 0.000 1.005 147 L CA -0.506 54.463 54.840 0.216 0.000 0.818 147 L CB 1.929 44.145 42.059 0.262 0.000 1.259 147 L HN 0.873 nan 8.230 nan 0.000 0.418 148 S N 2.489 118.296 115.700 0.178 0.000 2.661 148 S HA 0.727 5.197 4.470 -0.000 0.000 0.285 148 S C -2.980 171.743 174.600 0.204 0.000 1.138 148 S CA -1.856 56.437 58.200 0.155 0.000 0.855 148 S CB 2.034 65.300 63.200 0.110 0.000 1.136 148 S HN 0.191 nan 8.310 nan 0.000 0.484 149 P HA 0.481 nan 4.420 nan 0.000 0.267 149 P C -1.204 176.275 177.300 0.297 0.000 1.205 149 P CA 0.226 63.448 63.100 0.203 0.000 0.765 149 P CB -0.100 31.685 31.700 0.143 0.000 0.828 150 F N 2.783 122.807 119.950 0.123 0.000 2.654 150 F HA 0.327 4.854 4.527 -0.000 0.000 0.314 150 F C -1.052 174.821 175.800 0.122 0.000 1.116 150 F CA -1.040 57.027 58.000 0.112 0.000 1.017 150 F CB 1.272 40.342 39.000 0.116 0.000 1.285 150 F HN 0.043 nan 8.300 nan 0.000 0.448 151 N N 3.585 121.746 118.700 -0.899 0.000 2.895 151 N HA 0.559 5.299 4.740 -0.000 0.000 0.277 151 N C -0.023 174.972 175.510 -0.859 0.000 1.185 151 N CA 1.287 53.946 53.050 -0.651 0.000 1.106 151 N CB 0.141 38.391 38.487 -0.394 0.000 1.422 151 N HN 1.134 nan 8.380 nan 0.000 0.521 152 G N 0.666 109.185 108.800 -0.469 0.000 2.373 152 G HA2 0.142 4.102 3.960 -0.000 0.000 0.250 152 G HA3 0.142 4.102 3.960 -0.000 0.000 0.250 152 G C -2.061 173.109 174.900 0.450 0.000 1.304 152 G CA -0.872 44.200 45.100 -0.047 0.000 0.948 152 G HN 0.176 nan 8.290 nan 0.000 0.474 153 F N 1.694 121.904 119.950 0.433 0.000 2.659 153 F HA 0.781 5.308 4.527 -0.000 0.000 0.342 153 F C -0.114 175.903 175.800 0.362 0.000 1.168 153 F CA -1.035 57.181 58.000 0.361 0.000 1.003 153 F CB 1.573 40.638 39.000 0.108 0.000 1.267 153 F HN 0.561 nan 8.300 nan 0.000 0.463 154 R N 5.820 126.317 120.500 -0.005 0.000 2.445 154 R HA 0.805 5.145 4.340 -0.000 0.000 0.308 154 R C -1.925 174.189 176.300 -0.311 0.000 0.961 154 R CA -0.616 55.340 56.100 -0.240 0.000 0.862 154 R CB 1.175 31.092 30.300 -0.639 0.000 1.144 154 R HN 0.656 nan 8.270 nan 0.000 0.447 155 L N 2.829 123.937 121.223 -0.191 0.000 2.362 155 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 155 L C -0.756 176.151 176.870 0.061 0.000 1.002 155 L CA -0.584 54.243 54.840 -0.021 0.000 0.818 155 L CB 1.988 44.071 42.059 0.041 0.000 1.298 155 L HN 0.559 nan 8.230 nan 0.000 0.420 156 D N 1.889 122.346 120.400 0.094 0.000 2.479 156 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 156 D C -1.871 174.466 176.300 0.061 0.000 1.336 156 D CA -0.136 53.896 54.000 0.053 0.000 0.967 156 D CB 1.121 41.900 40.800 -0.034 0.000 1.275 156 D HN 0.283 nan 8.370 nan 0.000 0.577 157 F N 2.087 122.061 119.950 0.039 0.000 2.507 157 F HA 0.514 5.041 4.527 -0.000 0.000 0.325 157 F C -0.536 175.271 175.800 0.013 0.000 1.116 157 F CA -0.235 57.776 58.000 0.020 0.000 0.930 157 F CB 2.111 41.183 39.000 0.120 0.000 1.146 157 F HN 0.035 nan 8.300 nan 0.000 0.447 158 T N 6.787 121.339 114.554 -0.003 0.000 2.824 158 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 158 T C -0.349 174.378 174.700 0.045 0.000 0.993 158 T CA -0.495 61.671 62.100 0.110 0.000 0.967 158 T CB 1.258 70.189 68.868 0.105 0.000 0.960 158 T HN 0.530 nan 8.240 nan 0.000 0.441 159 I N -0.381 120.248 120.570 0.099 0.000 2.947 159 I HA 0.882 5.051 4.170 -0.000 0.000 0.314 159 I C -0.845 175.130 176.117 -0.237 0.000 1.028 159 I CA -0.834 60.385 61.300 -0.135 0.000 1.077 159 I CB 1.805 39.809 38.000 0.007 0.000 1.274 159 I HN 0.371 nan 8.210 nan 0.000 0.485 160 D N 2.027 122.117 120.400 -0.517 0.000 2.411 160 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 160 D C -0.643 175.448 176.300 -0.348 0.000 1.307 160 D CA -0.278 53.557 54.000 -0.276 0.000 0.930 160 D CB 0.563 41.291 40.800 -0.122 0.000 1.395 160 D HN 0.484 nan 8.370 nan 0.000 0.536 161 F N 1.266 121.207 119.950 -0.014 0.000 2.717 161 F HA 0.212 4.740 4.527 0.000 0.000 0.295 161 F C 1.434 177.218 175.800 -0.027 0.000 1.117 161 F CA -0.301 57.674 58.000 -0.042 0.000 1.361 161 F CB -0.199 38.771 39.000 -0.050 0.000 1.112 161 F HN 0.254 nan 8.300 nan 0.000 0.594 162 N N 1.455 120.242 118.700 0.146 0.000 2.699 162 N HA -0.297 4.443 4.740 -0.000 0.000 0.256 162 N C -0.689 174.876 175.510 0.091 0.000 0.993 162 N CA 0.533 53.634 53.050 0.086 0.000 0.759 162 N CB -1.431 37.075 38.487 0.033 0.000 0.906 162 N HN 0.398 nan 8.380 nan 0.000 0.541 163 H N -0.688 118.392 119.070 0.018 0.000 2.600 163 H HA 0.334 4.890 4.556 -0.001 0.000 0.357 163 H C -1.936 173.378 175.328 -0.024 0.000 1.106 163 H CA -1.715 54.315 56.048 -0.030 0.000 1.193 163 H CB 1.903 31.638 29.762 -0.046 0.000 1.594 163 H HN -0.028 nan 8.280 nan 0.000 0.526 164 P HA -0.106 nan 4.420 nan 0.000 0.218 164 P C 0.890 178.261 177.300 0.118 0.000 1.146 164 P CA 1.697 64.756 63.100 -0.069 0.000 0.813 164 P CB 0.168 31.755 31.700 -0.188 0.000 0.778 165 A N -1.388 121.657 122.820 0.375 0.000 2.169 165 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 165 A C 1.102 178.755 177.584 0.115 0.000 1.153 165 A CA 0.420 52.612 52.037 0.259 0.000 0.756 165 A CB -0.604 18.559 19.000 0.271 0.000 0.813 165 A HN 0.154 nan 8.150 nan 0.000 0.471 166 I N 1.078 121.703 120.570 0.091 0.000 2.502 166 I HA 0.164 4.334 4.170 -0.000 0.000 0.276 166 I C -1.050 175.118 176.117 0.085 0.000 1.057 166 I CA -0.771 60.536 61.300 0.011 0.000 1.163 166 I CB 0.872 38.782 38.000 -0.150 0.000 1.288 166 I HN -0.006 nan 8.210 nan 0.000 0.479 167 D N 3.243 123.700 120.400 0.095 0.000 2.525 167 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 167 D C 1.217 177.572 176.300 0.092 0.000 1.137 167 D CA 0.512 54.564 54.000 0.087 0.000 0.868 167 D CB 1.292 42.142 40.800 0.084 0.000 1.180 167 D HN 0.428 nan 8.370 nan 0.000 0.465 168 S N 1.092 116.840 115.700 0.079 0.000 2.420 168 S HA -0.194 4.275 4.470 -0.000 0.000 0.237 168 S C 1.908 176.557 174.600 0.082 0.000 1.023 168 S CA 1.364 59.611 58.200 0.079 0.000 0.991 168 S CB -0.047 63.191 63.200 0.062 0.000 0.792 168 S HN 0.632 nan 8.310 nan 0.000 0.488 169 S N 1.074 116.820 115.700 0.077 0.000 2.555 169 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 169 S C 1.435 176.091 174.600 0.094 0.000 0.978 169 S CA 0.999 59.243 58.200 0.074 0.000 0.934 169 S CB -0.556 62.681 63.200 0.062 0.000 0.766 169 S HN 0.632 nan 8.310 nan 0.000 0.533 170 T N -1.955 112.668 114.554 0.115 0.000 3.129 170 T HA 0.323 4.673 4.350 -0.000 0.000 0.267 170 T C 0.960 175.763 174.700 0.171 0.000 1.018 170 T CA -0.450 61.738 62.100 0.147 0.000 0.903 170 T CB -0.063 68.901 68.868 0.160 0.000 1.067 170 T HN 0.375 nan 8.240 nan 0.000 0.549 171 Q N 0.667 120.559 119.800 0.153 0.000 2.280 171 Q HA 0.308 4.648 4.340 -0.000 0.000 0.201 171 Q C 0.401 176.509 176.000 0.179 0.000 0.890 171 Q CA -0.095 55.808 55.803 0.167 0.000 0.947 171 Q CB 0.598 29.418 28.738 0.137 0.000 1.081 171 Q HN 0.453 nan 8.270 nan 0.000 0.502 172 R N -0.121 120.486 120.500 0.179 0.000 2.673 172 R HA 0.395 4.735 4.340 -0.000 0.000 0.281 172 R C -2.132 174.300 176.300 0.220 0.000 0.991 172 R CA -0.543 55.668 56.100 0.185 0.000 0.896 172 R CB 1.503 31.870 30.300 0.111 0.000 1.201 172 R HN -0.059 nan 8.270 nan 0.000 0.457 173 Y N 2.002 122.361 120.300 0.098 0.000 2.492 173 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 173 Y C -1.087 174.850 175.900 0.061 0.000 0.997 173 Y CA -0.662 57.473 58.100 0.058 0.000 1.025 173 Y CB 2.069 40.547 38.460 0.031 0.000 1.263 173 Y HN 0.525 nan 8.280 nan 0.000 0.454 174 R N 4.422 124.740 120.500 -0.303 0.000 2.628 174 R HA 0.731 5.071 4.340 -0.000 0.000 0.288 174 R C -2.163 174.048 176.300 -0.149 0.000 0.980 174 R CA -1.167 54.855 56.100 -0.130 0.000 0.891 174 R CB 2.569 32.784 30.300 -0.141 0.000 1.188 174 R HN 0.564 nan 8.270 nan 0.000 0.450 175 L N 1.647 122.878 121.223 0.013 0.000 2.470 175 L HA 0.404 4.743 4.340 -0.000 0.000 0.268 175 L C -1.595 175.316 176.870 0.068 0.000 0.964 175 L CA -0.508 54.381 54.840 0.080 0.000 0.839 175 L CB 2.157 44.356 42.059 0.233 0.000 1.276 175 L HN 0.472 nan 8.230 nan 0.000 0.403 176 D N 4.521 124.965 120.400 0.073 0.000 2.365 176 D HA 0.188 4.828 4.640 -0.000 0.000 0.237 176 D C -0.642 175.781 176.300 0.205 0.000 1.190 176 D CA 0.345 54.426 54.000 0.136 0.000 0.867 176 D CB 0.504 41.378 40.800 0.124 0.000 1.050 176 D HN 0.363 nan 8.370 nan 0.000 0.491 177 F N 2.809 122.833 119.950 0.123 0.000 2.495 177 F HA 0.285 4.811 4.527 -0.000 0.000 0.365 177 F C 0.381 176.242 175.800 0.101 0.000 1.090 177 F CA -0.009 58.091 58.000 0.167 0.000 1.235 177 F CB 0.438 39.618 39.000 0.300 0.000 1.119 177 F HN 0.274 nan 8.300 nan 0.000 0.562 178 S N 3.976 119.340 115.700 -0.560 0.000 2.671 178 S HA 0.705 5.175 4.470 -0.000 0.000 0.277 178 S C 0.302 174.429 174.600 -0.787 0.000 1.165 178 S CA -0.514 57.312 58.200 -0.624 0.000 0.822 178 S CB 1.029 64.072 63.200 -0.263 0.000 1.150 178 S HN 0.957 nan 8.310 nan 0.000 0.479 179 A N 0.772 123.293 122.820 -0.498 0.000 1.908 179 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 179 A C 1.686 179.230 177.584 -0.066 0.000 1.181 179 A CA 2.436 54.364 52.037 -0.181 0.000 0.627 179 A CB -1.543 17.479 19.000 0.038 0.000 0.818 179 A HN 0.966 nan 8.150 nan 0.000 0.445 180 D N -0.169 120.183 120.400 -0.079 0.000 2.092 180 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 180 D C 2.352 178.633 176.300 -0.031 0.000 0.994 180 D CA 2.436 56.419 54.000 -0.028 0.000 0.828 180 D CB -0.079 40.704 40.800 -0.028 0.000 0.963 180 D HN 0.496 nan 8.370 nan 0.000 0.450 181 S N -1.055 114.603 115.700 -0.070 0.000 2.402 181 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 181 S C 2.083 176.664 174.600 -0.032 0.000 1.021 181 S CA 0.554 58.731 58.200 -0.038 0.000 0.974 181 S CB -0.870 62.318 63.200 -0.020 0.000 0.800 181 S HN 0.414 nan 8.310 nan 0.000 0.484 182 F N 2.742 122.561 119.950 -0.218 0.000 2.102 182 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 182 F C 2.148 177.908 175.800 -0.066 0.000 1.105 182 F CA 1.470 59.384 58.000 -0.142 0.000 1.239 182 F CB -0.535 38.336 39.000 -0.215 0.000 0.991 182 F HN 0.078 nan 8.300 nan 0.000 0.474 183 V N 1.134 121.024 119.914 -0.039 0.000 2.295 183 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 183 V C 2.461 178.486 176.094 -0.115 0.000 1.049 183 V CA 2.357 64.605 62.300 -0.087 0.000 1.024 183 V CB -0.728 31.149 31.823 0.089 0.000 0.648 183 V HN 0.288 nan 8.190 nan 0.000 0.447 184 R N -0.409 120.059 120.500 -0.054 0.000 2.090 184 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 184 R C 2.257 178.539 176.300 -0.030 0.000 1.110 184 R CA 1.299 57.395 56.100 -0.006 0.000 0.973 184 R CB -0.177 30.133 30.300 0.018 0.000 0.869 184 R HN 0.593 nan 8.270 nan 0.000 0.440 185 Q N -0.843 118.876 119.800 -0.135 0.000 2.396 185 Q HA 0.145 4.485 4.340 -0.000 0.000 0.220 185 Q C 1.438 177.121 176.000 -0.528 0.000 0.900 185 Q CA 0.361 56.010 55.803 -0.256 0.000 0.925 185 Q CB 0.757 29.438 28.738 -0.095 0.000 1.065 185 Q HN 0.202 nan 8.270 nan 0.000 0.535 186 I N -0.193 120.081 120.570 -0.494 0.000 3.565 186 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 186 I C 2.364 178.134 176.117 -0.577 0.000 1.193 186 I CA 0.861 61.819 61.300 -0.570 0.000 1.402 186 I CB -0.797 36.919 38.000 -0.473 0.000 1.284 186 I HN 0.073 nan 8.210 nan 0.000 0.454 187 S N 1.841 117.071 115.700 -0.784 0.000 2.383 187 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 187 S C 1.944 176.394 174.600 -0.250 0.000 1.030 187 S CA 1.087 58.921 58.200 -0.611 0.000 1.002 187 S CB -0.511 62.355 63.200 -0.557 0.000 0.829 187 S HN 0.411 nan 8.310 nan 0.000 0.467 188 R N 1.542 121.970 120.500 -0.119 0.000 2.313 188 R HA 0.359 4.699 4.340 -0.000 0.000 0.199 188 R C 0.679 177.024 176.300 0.075 0.000 0.958 188 R CA 0.406 56.503 56.100 -0.005 0.000 1.047 188 R CB -0.284 30.049 30.300 0.056 0.000 0.955 188 R HN 0.503 nan 8.270 nan 0.000 0.481 189 A N 2.157 125.019 122.820 0.070 0.000 2.491 189 A HA 0.128 4.448 4.320 -0.000 0.000 0.261 189 A C -0.041 177.599 177.584 0.093 0.000 1.101 189 A CA -0.039 52.050 52.037 0.086 0.000 0.772 189 A CB 0.105 19.078 19.000 -0.044 0.000 1.043 189 A HN 0.233 nan 8.150 nan 0.000 0.501 190 R N 1.305 121.777 120.500 -0.046 0.000 2.531 190 R HA 0.374 4.714 4.340 -0.000 0.000 0.273 190 R C 0.720 176.657 176.300 -0.605 0.000 1.070 190 R CA -0.291 55.680 56.100 -0.214 0.000 1.112 190 R CB 0.676 30.870 30.300 -0.177 0.000 1.049 190 R HN 0.727 nan 8.270 nan 0.000 0.508 191 T N 1.356 115.387 114.554 -0.871 0.000 2.855 191 T HA 0.284 4.634 4.350 -0.000 0.000 0.314 191 T C -0.656 173.855 174.700 -0.315 0.000 1.077 191 T CA 0.021 61.575 62.100 -0.910 0.000 1.095 191 T CB 0.187 68.830 68.868 -0.375 0.000 0.987 191 T HN 0.392 nan 8.240 nan 0.000 0.546 192 F N -0.475 119.304 119.950 -0.285 0.000 2.613 192 F HA 0.786 5.312 4.527 -0.001 0.000 0.310 192 F C -0.248 175.440 175.800 -0.186 0.000 1.085 192 F CA -1.188 56.685 58.000 -0.212 0.000 0.945 192 F CB 1.238 40.154 39.000 -0.139 0.000 1.298 192 F HN 0.734 nan 8.300 nan 0.000 0.455 193 G N 1.221 109.973 108.800 -0.079 0.000 2.682 193 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 193 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 193 G C -2.175 172.618 174.900 -0.179 0.000 1.391 193 G CA -0.840 44.196 45.100 -0.107 0.000 0.990 193 G HN 0.540 nan 8.290 nan 0.000 0.501 194 F N 2.134 122.115 119.950 0.050 0.000 2.396 194 F HA 0.297 4.824 4.527 -0.000 0.000 0.343 194 F C 1.877 177.704 175.800 0.045 0.000 1.104 194 F CA -0.988 57.025 58.000 0.022 0.000 1.161 194 F CB 1.642 40.634 39.000 -0.013 0.000 1.146 194 F HN 0.216 nan 8.300 nan 0.000 0.522 195 M N 2.435 122.169 119.600 0.223 0.000 2.144 195 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 195 M C 2.307 178.702 176.300 0.158 0.000 1.067 195 M CA 1.614 57.007 55.300 0.155 0.000 1.095 195 M CB -0.951 31.741 32.600 0.153 0.000 1.365 195 M HN 0.647 nan 8.290 nan 0.000 0.406 196 R N -0.279 120.330 120.500 0.182 0.000 2.081 196 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 196 R C 1.368 177.761 176.300 0.155 0.000 1.131 196 R CA 1.791 57.978 56.100 0.144 0.000 0.960 196 R CB -0.817 29.545 30.300 0.105 0.000 0.856 196 R HN 0.294 nan 8.270 nan 0.000 0.436 197 D N 1.018 121.519 120.400 0.169 0.000 2.149 197 D HA -0.026 4.613 4.640 -0.000 0.000 0.201 197 D C 2.148 178.562 176.300 0.190 0.000 0.972 197 D CA 1.009 55.106 54.000 0.161 0.000 0.835 197 D CB -0.123 40.774 40.800 0.163 0.000 0.966 197 D HN 0.287 nan 8.370 nan 0.000 0.476 198 I N 1.339 121.998 120.570 0.148 0.000 2.163 198 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 198 I C 2.296 178.478 176.117 0.108 0.000 1.085 198 I CA 1.255 62.617 61.300 0.104 0.000 1.347 198 I CB -0.168 37.860 38.000 0.047 0.000 1.044 198 I HN -0.044 nan 8.210 nan 0.000 0.408 199 E N -0.188 120.080 120.200 0.114 0.000 2.077 199 E HA -0.285 4.064 4.350 -0.000 0.000 0.193 199 E C 2.086 178.756 176.600 0.118 0.000 0.989 199 E CA 1.525 57.984 56.400 0.098 0.000 0.800 199 E CB -0.265 29.492 29.700 0.096 0.000 0.746 199 E HN 0.508 nan 8.360 nan 0.000 0.452 200 Y N 1.350 121.674 120.300 0.040 0.000 2.128 200 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 200 Y C 1.896 177.813 175.900 0.027 0.000 1.154 200 Y CA 1.519 59.639 58.100 0.034 0.000 1.149 200 Y CB -0.049 38.434 38.460 0.039 0.000 0.976 200 Y HN -0.051 nan 8.280 nan 0.000 0.505 201 L N -0.334 121.007 121.223 0.196 0.000 2.072 201 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 201 L C 2.507 179.387 176.870 0.016 0.000 1.079 201 L CA 1.374 56.276 54.840 0.103 0.000 0.752 201 L CB -0.704 41.455 42.059 0.167 0.000 0.906 201 L HN 0.235 nan 8.230 nan 0.000 0.436 202 Q N 0.033 119.852 119.800 0.031 0.000 2.096 202 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 202 Q C 2.374 178.358 176.000 -0.026 0.000 0.982 202 Q CA 1.961 57.770 55.803 0.009 0.000 0.850 202 Q CB -0.194 28.551 28.738 0.012 0.000 0.901 202 Q HN 0.596 nan 8.270 nan 0.000 0.422 203 S N 0.008 115.677 115.700 -0.052 0.000 2.507 203 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 203 S C 1.423 175.953 174.600 -0.117 0.000 0.988 203 S CA 0.587 58.738 58.200 -0.080 0.000 0.944 203 S CB 0.063 63.207 63.200 -0.093 0.000 0.762 203 S HN 0.240 nan 8.310 nan 0.000 0.526 204 R N 0.286 120.703 120.500 -0.138 0.000 2.509 204 R HA 0.366 4.706 4.340 -0.000 0.000 0.300 204 R C 0.970 177.226 176.300 -0.074 0.000 0.985 204 R CA 0.328 56.346 56.100 -0.137 0.000 1.092 204 R CB 0.540 30.711 30.300 -0.216 0.000 1.237 204 R HN 0.471 nan 8.270 nan 0.000 0.546 205 G N 1.255 110.027 108.800 -0.046 0.000 2.171 205 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.238 205 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.238 205 G C -0.168 174.732 174.900 0.000 0.000 1.039 205 G CA -0.090 44.998 45.100 -0.021 0.000 0.759 205 G HN 0.153 nan 8.290 nan 0.000 0.501 206 L N -2.155 119.079 121.223 0.019 0.000 2.235 206 L HA 0.655 4.995 4.340 -0.000 0.000 0.260 206 L C 1.818 178.769 176.870 0.135 0.000 1.025 206 L CA -0.815 54.075 54.840 0.083 0.000 0.836 206 L CB 1.550 43.630 42.059 0.035 0.000 1.395 206 L HN 0.382 nan 8.230 nan 0.000 0.443 207 C N 0.033 119.495 119.300 0.269 0.000 4.331 207 C HA -0.147 4.313 4.460 -0.000 0.000 0.293 207 C C 1.933 176.927 174.990 0.006 0.000 1.436 207 C CA 0.038 59.108 59.018 0.086 0.000 1.993 207 C CB -2.932 24.846 27.740 0.063 0.000 1.266 207 C HN 0.642 nan 8.230 nan 0.000 0.795 208 L N 0.097 121.333 121.223 0.021 0.000 2.265 208 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 208 L C 2.299 179.154 176.870 -0.025 0.000 1.117 208 L CA 2.059 56.898 54.840 -0.001 0.000 0.782 208 L CB -0.453 41.612 42.059 0.009 0.000 0.914 208 L HN 0.686 nan 8.230 nan 0.000 0.441 209 G N -0.494 108.278 108.800 -0.047 0.000 3.126 209 G HA2 0.182 4.142 3.960 -0.000 0.000 0.224 209 G HA3 0.182 4.142 3.960 -0.000 0.000 0.224 209 G C 0.778 175.628 174.900 -0.082 0.000 1.142 209 G CA 0.169 45.234 45.100 -0.058 0.000 0.759 209 G HN 0.350 nan 8.290 nan 0.000 0.550 210 G N 0.612 109.352 108.800 -0.101 0.000 2.432 210 G HA2 0.430 4.390 3.960 -0.000 0.000 0.239 210 G HA3 0.430 4.390 3.960 -0.000 0.000 0.239 210 G C 0.187 175.005 174.900 -0.138 0.000 1.291 210 G CA 0.853 45.875 45.100 -0.129 0.000 0.863 210 G HN 0.904 nan 8.290 nan 0.000 0.560 211 S N 0.591 116.197 115.700 -0.158 0.000 2.656 211 S HA 0.473 4.943 4.470 -0.000 0.000 0.273 211 S C 0.330 174.808 174.600 -0.203 0.000 1.168 211 S CA -0.777 57.320 58.200 -0.173 0.000 0.817 211 S CB 0.766 63.933 63.200 -0.055 0.000 1.146 211 S HN 0.258 nan 8.310 nan 0.000 0.475 212 F N 1.281 121.213 119.950 -0.031 0.000 2.333 212 F HA 0.042 4.569 4.527 -0.001 0.000 0.300 212 F C 1.811 177.583 175.800 -0.048 0.000 1.083 212 F CA 0.995 58.972 58.000 -0.038 0.000 1.395 212 F CB -0.324 38.657 39.000 -0.032 0.000 1.056 212 F HN 0.545 nan 8.300 nan 0.000 0.529 213 D N -0.979 119.483 120.400 0.105 0.000 2.348 213 D HA -0.076 4.563 4.640 -0.000 0.000 0.216 213 D C 1.878 178.174 176.300 -0.006 0.000 0.970 213 D CA 1.052 55.076 54.000 0.040 0.000 0.889 213 D CB -0.220 40.594 40.800 0.023 0.000 0.912 213 D HN 0.468 nan 8.370 nan 0.000 0.524 214 C N -1.333 117.951 119.300 -0.026 0.000 3.525 214 C HA 0.822 5.282 4.460 -0.000 0.000 0.289 214 C C 0.551 175.499 174.990 -0.071 0.000 1.496 214 C CA -0.429 58.559 59.018 -0.050 0.000 1.804 214 C CB -0.280 27.428 27.740 -0.052 0.000 2.708 214 C HN 0.080 nan 8.230 nan 0.000 0.642 215 A N 0.691 123.470 122.820 -0.069 0.000 2.589 215 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 215 A C -1.049 176.510 177.584 -0.043 0.000 1.062 215 A CA -0.449 51.535 52.037 -0.088 0.000 0.686 215 A CB 0.487 19.418 19.000 -0.116 0.000 1.282 215 A HN 0.380 nan 8.150 nan 0.000 0.404 216 I N 1.654 122.196 120.570 -0.046 0.000 2.471 216 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 216 I C -0.362 175.766 176.117 0.019 0.000 1.079 216 I CA -0.142 61.151 61.300 -0.012 0.000 1.398 216 I CB 1.050 38.993 38.000 -0.095 0.000 1.403 216 I HN 0.297 nan 8.210 nan 0.000 0.530 217 V N 7.643 127.598 119.914 0.069 0.000 2.417 217 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 217 V C -0.056 176.075 176.094 0.062 0.000 1.024 217 V CA -0.605 61.719 62.300 0.040 0.000 0.861 217 V CB 1.867 33.724 31.823 0.056 0.000 0.985 217 V HN 0.411 nan 8.190 nan 0.000 0.436 218 V N 4.381 124.274 119.914 -0.034 0.000 2.588 218 V HA 0.472 4.591 4.120 -0.000 0.000 0.304 218 V C -0.271 175.913 176.094 0.151 0.000 1.042 218 V CA -0.740 61.550 62.300 -0.017 0.000 0.877 218 V CB 1.883 33.493 31.823 -0.355 0.000 0.996 218 V HN 1.026 nan 8.190 nan 0.000 0.425 219 D N 1.992 122.543 120.400 0.251 0.000 2.446 219 D HA 0.154 4.794 4.640 -0.000 0.000 0.288 219 D C 0.604 177.178 176.300 0.457 0.000 1.195 219 D CA -0.369 53.820 54.000 0.316 0.000 1.095 219 D CB 0.392 41.351 40.800 0.264 0.000 1.153 219 D HN 0.324 nan 8.370 nan 0.000 0.568 220 D N -1.895 118.729 120.400 0.374 0.000 2.348 220 D HA -0.030 4.609 4.640 -0.000 0.000 0.216 220 D C 0.870 177.064 176.300 -0.177 0.000 0.970 220 D CA 0.879 54.964 54.000 0.143 0.000 0.889 220 D CB 0.068 40.856 40.800 -0.019 0.000 0.912 220 D HN 0.412 nan 8.370 nan 0.000 0.524 221 Y N -0.407 119.941 120.300 0.080 0.000 2.652 221 Y HA 0.205 4.755 4.550 0.000 0.000 0.275 221 Y C 1.042 177.035 175.900 0.154 0.000 1.133 221 Y CA -0.390 57.718 58.100 0.013 0.000 1.246 221 Y CB 0.801 39.276 38.460 0.024 0.000 1.334 221 Y HN -0.200 nan 8.280 nan 0.000 0.493 222 R N -1.264 119.476 120.500 0.400 0.000 2.741 222 R HA 0.566 4.906 4.340 -0.000 0.000 0.274 222 R C -1.838 174.583 176.300 0.202 0.000 1.029 222 R CA -0.956 55.305 56.100 0.268 0.000 0.880 222 R CB 1.149 31.560 30.300 0.185 0.000 1.264 222 R HN -0.251 nan 8.270 nan 0.000 0.465 223 V N 2.589 122.591 119.914 0.147 0.000 2.508 223 V HA 0.096 4.216 4.120 -0.000 0.000 0.281 223 V C 1.360 177.508 176.094 0.090 0.000 1.041 223 V CA -0.159 62.210 62.300 0.114 0.000 1.016 223 V CB 0.978 32.861 31.823 0.100 0.000 0.984 223 V HN 0.611 nan 8.190 nan 0.000 0.478 224 L N 3.230 124.524 121.223 0.117 0.000 2.270 224 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 224 L C 0.784 177.629 176.870 -0.042 0.000 1.104 224 L CA 0.219 55.113 54.840 0.090 0.000 0.804 224 L CB -0.232 41.967 42.059 0.233 0.000 0.937 224 L HN 0.651 nan 8.230 nan 0.000 0.450 225 N N 1.412 120.120 118.700 0.015 0.000 2.359 225 N HA -0.090 4.649 4.740 -0.000 0.000 0.261 225 N C 1.143 176.571 175.510 -0.138 0.000 1.267 225 N CA 0.135 53.127 53.050 -0.097 0.000 0.864 225 N CB 0.415 38.914 38.487 0.020 0.000 1.063 225 N HN 0.272 nan 8.380 nan 0.000 0.474 226 E N 0.875 120.946 120.200 -0.214 0.000 2.160 226 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 226 E C -0.083 176.455 176.600 -0.103 0.000 0.991 226 E CA 1.214 57.520 56.400 -0.156 0.000 0.810 226 E CB 0.008 29.603 29.700 -0.174 0.000 0.742 226 E HN 0.464 nan 8.360 nan 0.000 0.466 227 D N 0.526 120.867 120.400 -0.097 0.000 2.340 227 D HA 0.183 4.823 4.640 -0.000 0.000 0.217 227 D C 0.894 177.147 176.300 -0.079 0.000 1.081 227 D CA 0.857 54.809 54.000 -0.081 0.000 0.842 227 D CB 0.657 41.409 40.800 -0.080 0.000 0.934 227 D HN 0.374 nan 8.370 nan 0.000 0.511 228 G N 0.490 109.247 108.800 -0.071 0.000 2.525 228 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 228 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 228 G C -0.397 174.446 174.900 -0.095 0.000 1.238 228 G CA -0.418 44.643 45.100 -0.065 0.000 0.926 228 G HN 0.235 nan 8.290 nan 0.000 0.574 229 L N 0.207 121.364 121.223 -0.109 0.000 2.334 229 L HA 0.578 4.917 4.340 -0.000 0.000 0.270 229 L C 1.881 178.629 176.870 -0.204 0.000 1.018 229 L CA -0.917 53.825 54.840 -0.164 0.000 0.811 229 L CB 1.766 43.732 42.059 -0.156 0.000 1.271 229 L HN 0.692 nan 8.230 nan 0.000 0.443 230 R N 0.839 121.171 120.500 -0.281 0.000 2.161 230 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 230 R C -0.681 175.144 176.300 -0.792 0.000 1.055 230 R CA 0.914 56.701 56.100 -0.522 0.000 0.996 230 R CB 0.199 30.148 30.300 -0.586 0.000 0.901 230 R HN 0.299 nan 8.270 nan 0.000 0.456 231 F N -1.081 118.789 119.950 -0.132 0.000 2.599 231 F HA 0.240 4.767 4.527 -0.000 0.000 0.311 231 F C 0.970 176.719 175.800 -0.086 0.000 1.076 231 F CA -1.086 56.856 58.000 -0.096 0.000 0.937 231 F CB 1.699 40.631 39.000 -0.113 0.000 1.282 231 F HN -0.280 nan 8.300 nan 0.000 0.460 232 E N 0.263 120.559 120.200 0.159 0.000 2.130 232 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 232 E C 0.046 176.721 176.600 0.125 0.000 0.998 232 E CA 1.696 58.163 56.400 0.112 0.000 0.806 232 E CB -0.103 29.664 29.700 0.112 0.000 0.738 232 E HN 0.568 nan 8.360 nan 0.000 0.459 233 D N -0.408 120.072 120.400 0.134 0.000 3.035 233 D HA 0.023 4.662 4.640 -0.000 0.000 0.290 233 D C 0.611 176.910 176.300 -0.002 0.000 1.360 233 D CA -0.134 53.937 54.000 0.119 0.000 0.862 233 D CB 0.135 41.030 40.800 0.158 0.000 1.078 233 D HN 0.085 nan 8.370 nan 0.000 0.487 234 E N -0.194 119.952 120.200 -0.090 0.000 2.110 234 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 234 E C 0.692 177.121 176.600 -0.285 0.000 0.988 234 E CA 1.003 57.285 56.400 -0.197 0.000 0.804 234 E CB -0.040 29.484 29.700 -0.294 0.000 0.745 234 E HN 0.289 nan 8.360 nan 0.000 0.458 235 F N -0.067 119.773 119.950 -0.183 0.000 2.075 235 F HA -0.206 4.320 4.527 -0.001 0.000 0.297 235 F C 2.432 178.201 175.800 -0.052 0.000 1.113 235 F CA 1.093 58.886 58.000 -0.344 0.000 1.218 235 F CB -1.028 37.589 39.000 -0.639 0.000 0.984 235 F HN -0.015 nan 8.300 nan 0.000 0.472 236 V N 0.615 120.627 119.914 0.164 0.000 2.427 236 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 236 V C 2.417 178.456 176.094 -0.093 0.000 1.051 236 V CA 1.685 64.040 62.300 0.091 0.000 1.048 236 V CB -0.333 31.599 31.823 0.182 0.000 0.666 236 V HN 0.265 nan 8.190 nan 0.000 0.456 237 R N -0.918 119.450 120.500 -0.219 0.000 2.105 237 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 237 R C 2.264 178.414 176.300 -0.250 0.000 1.135 237 R CA 1.997 57.840 56.100 -0.429 0.000 0.967 237 R CB -0.554 29.350 30.300 -0.660 0.000 0.861 237 R HN 0.709 nan 8.270 nan 0.000 0.442 238 H N 1.038 120.015 119.070 -0.156 0.000 2.389 238 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 238 H C 1.730 177.011 175.328 -0.079 0.000 1.081 238 H CA 1.359 57.366 56.048 -0.068 0.000 1.345 238 H CB 0.282 30.090 29.762 0.078 0.000 1.393 238 H HN -0.121 nan 8.280 nan 0.000 0.520 239 K N 0.215 120.548 120.400 -0.111 0.000 2.103 239 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 239 K C 2.320 178.511 176.600 -0.682 0.000 1.048 239 K CA 1.527 57.537 56.287 -0.463 0.000 0.930 239 K CB -0.511 31.516 32.500 -0.789 0.000 0.716 239 K HN 0.462 nan 8.250 nan 0.000 0.444 240 M N 0.725 120.000 119.600 -0.542 0.000 2.132 240 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 240 M C 2.170 178.405 176.300 -0.109 0.000 1.065 240 M CA 1.168 56.335 55.300 -0.222 0.000 1.122 240 M CB -0.095 32.476 32.600 -0.048 0.000 1.365 240 M HN 0.140 nan 8.290 nan 0.000 0.411 241 L N 0.333 121.452 121.223 -0.173 0.000 1.990 241 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 241 L C 1.743 178.572 176.870 -0.070 0.000 1.072 241 L CA 1.997 56.784 54.840 -0.089 0.000 0.755 241 L CB -0.677 41.217 42.059 -0.275 0.000 0.889 241 L HN 0.311 nan 8.230 nan 0.000 0.432 242 D N 0.161 120.442 120.400 -0.198 0.000 2.133 242 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 242 D C 2.187 178.509 176.300 0.036 0.000 0.997 242 D CA 1.614 55.613 54.000 -0.001 0.000 0.840 242 D CB -0.173 40.623 40.800 -0.007 0.000 0.947 242 D HN 0.562 nan 8.370 nan 0.000 0.452 243 A N 0.555 123.357 122.820 -0.031 0.000 1.902 243 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 243 A C 2.413 179.917 177.584 -0.133 0.000 1.181 243 A CA 0.906 52.888 52.037 -0.091 0.000 0.623 243 A CB -0.690 18.217 19.000 -0.155 0.000 0.818 243 A HN 0.209 nan 8.150 nan 0.000 0.443 244 I N -0.322 120.225 120.570 -0.038 0.000 2.163 244 I HA -0.231 3.938 4.170 -0.000 0.000 0.243 244 I C 2.713 178.854 176.117 0.039 0.000 1.085 244 I CA 1.292 62.610 61.300 0.030 0.000 1.347 244 I CB -0.634 37.451 38.000 0.141 0.000 1.044 244 I HN 0.400 nan 8.210 nan 0.000 0.408 245 G N 0.232 109.078 108.800 0.075 0.000 2.402 245 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 245 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 245 G C 1.243 176.214 174.900 0.119 0.000 1.162 245 G CA 0.862 46.027 45.100 0.108 0.000 0.777 245 G HN 0.278 nan 8.290 nan 0.000 0.539 246 D N 0.638 121.096 120.400 0.097 0.000 2.117 246 D HA -0.059 4.580 4.640 -0.000 0.000 0.197 246 D C 2.606 178.941 176.300 0.059 0.000 0.987 246 D CA 0.450 54.503 54.000 0.089 0.000 0.829 246 D CB -0.334 40.544 40.800 0.130 0.000 0.961 246 D HN 0.286 nan 8.370 nan 0.000 0.460 247 L N -0.477 120.763 121.223 0.029 0.000 2.191 247 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 247 L C 1.898 178.802 176.870 0.057 0.000 1.103 247 L CA 0.405 55.255 54.840 0.016 0.000 0.769 247 L CB -0.258 41.785 42.059 -0.026 0.000 0.908 247 L HN -0.043 nan 8.230 nan 0.000 0.438 248 F N -0.189 119.717 119.950 -0.073 0.000 2.804 248 F HA 0.012 4.539 4.527 -0.000 0.000 0.303 248 F C 2.079 177.852 175.800 -0.045 0.000 1.154 248 F CA 0.289 58.242 58.000 -0.078 0.000 1.401 248 F CB 0.001 38.952 39.000 -0.082 0.000 1.106 248 F HN 0.020 nan 8.300 nan 0.000 0.568 249 M N -0.332 119.247 119.600 -0.036 0.000 2.539 249 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 249 M C 2.391 178.601 176.300 -0.151 0.000 1.069 249 M CA 0.727 55.981 55.300 -0.076 0.000 1.081 249 M CB -1.943 30.643 32.600 -0.024 0.000 1.412 249 M HN 0.476 nan 8.290 nan 0.000 0.482 250 C N -2.104 117.075 119.300 -0.201 0.000 2.594 250 C HA 0.519 4.979 4.460 -0.000 0.000 0.265 250 C C 1.742 176.574 174.990 -0.264 0.000 1.351 250 C CA 0.233 59.149 59.018 -0.169 0.000 1.744 250 C CB -1.006 26.653 27.740 -0.134 0.000 1.890 250 C HN 0.693 nan 8.230 nan 0.000 0.551 251 G N 0.180 108.562 108.800 -0.697 0.000 2.143 251 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.249 251 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.249 251 G C -0.199 174.041 174.900 -1.100 0.000 0.981 251 G CA 0.516 44.982 45.100 -1.057 0.000 0.665 251 G HN 0.823 nan 8.290 nan 0.000 0.528 252 H N -0.179 118.586 119.070 -0.509 0.000 2.637 252 H HA 0.343 4.899 4.556 -0.000 0.000 0.363 252 H C 0.044 175.406 175.328 0.057 0.000 1.131 252 H CA -0.811 55.148 56.048 -0.147 0.000 1.183 252 H CB 1.212 30.976 29.762 0.003 0.000 1.637 252 H HN 0.245 nan 8.280 nan 0.000 0.531 253 N N 1.476 120.318 118.700 0.238 0.000 2.492 253 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 253 N C -0.124 175.461 175.510 0.124 0.000 1.215 253 N CA 0.069 53.225 53.050 0.176 0.000 0.923 253 N CB 0.997 39.671 38.487 0.312 0.000 1.092 253 N HN 0.321 nan 8.380 nan 0.000 0.448 254 I N 2.142 122.578 120.570 -0.224 0.000 2.437 254 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 254 I C -0.183 175.853 176.117 -0.135 0.000 0.984 254 I CA -0.553 60.614 61.300 -0.220 0.000 1.214 254 I CB 1.161 38.920 38.000 -0.401 0.000 1.365 254 I HN 0.321 nan 8.210 nan 0.000 0.469 255 I N 4.986 125.636 120.570 0.133 0.000 2.359 255 I HA 0.647 4.817 4.170 -0.000 0.000 0.284 255 I C 0.328 176.618 176.117 0.289 0.000 1.018 255 I CA 0.014 61.444 61.300 0.215 0.000 1.173 255 I CB 1.233 39.348 38.000 0.191 0.000 1.326 255 I HN 0.801 nan 8.210 nan 0.000 0.462 256 G N 4.425 113.507 108.800 0.470 0.000 2.317 256 G HA2 0.592 4.552 3.960 -0.000 0.000 0.293 256 G HA3 0.592 4.552 3.960 -0.000 0.000 0.293 256 G C -2.158 173.105 174.900 0.605 0.000 1.287 256 G CA -0.238 45.156 45.100 0.489 0.000 0.850 256 G HN 0.673 nan 8.290 nan 0.000 0.515 257 A N -0.589 122.473 122.820 0.403 0.000 2.343 257 A HA 0.775 5.095 4.320 -0.000 0.000 0.316 257 A C -1.384 176.325 177.584 0.209 0.000 1.104 257 A CA -0.523 51.629 52.037 0.191 0.000 0.768 257 A CB 1.158 20.178 19.000 0.033 0.000 1.213 257 A HN 1.733 nan 8.150 nan 0.000 0.456 258 F N 2.688 122.614 119.950 -0.039 0.000 2.411 258 F HA 0.638 5.165 4.527 -0.000 0.000 0.352 258 F C -0.233 175.558 175.800 -0.014 0.000 1.123 258 F CA 0.149 58.157 58.000 0.014 0.000 1.044 258 F CB 1.647 40.653 39.000 0.010 0.000 1.135 258 F HN 0.436 nan 8.300 nan 0.000 0.461 259 T N 5.650 119.865 114.554 -0.566 0.000 2.848 259 T HA 0.837 5.186 4.350 -0.000 0.000 0.285 259 T C -0.924 173.333 174.700 -0.739 0.000 0.995 259 T CA -0.624 61.211 62.100 -0.442 0.000 0.970 259 T CB 1.409 70.244 68.868 -0.054 0.000 0.976 259 T HN 0.828 nan 8.240 nan 0.000 0.441 260 A N 2.556 124.815 122.820 -0.936 0.000 2.606 260 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 260 A C -2.257 174.466 177.584 -1.435 0.000 1.082 260 A CA -0.801 50.468 52.037 -1.280 0.000 0.685 260 A CB 1.573 19.854 19.000 -1.199 0.000 1.284 260 A HN 0.813 nan 8.150 nan 0.000 0.408 261 Y N 1.189 120.457 120.300 -1.720 0.000 2.327 261 Y HA 0.473 5.022 4.550 -0.000 0.000 0.325 261 Y C 0.405 175.808 175.900 -0.828 0.000 0.999 261 Y CA -0.579 56.758 58.100 -1.271 0.000 1.195 261 Y CB 1.180 38.775 38.460 -1.441 0.000 1.132 261 Y HN 0.871 nan 8.280 nan 0.000 0.455 262 K N 2.204 122.038 120.400 -0.944 0.000 3.088 262 K HA -0.205 4.114 4.320 -0.000 0.000 0.273 262 K C -0.170 176.287 176.600 -0.238 0.000 1.111 262 K CA 1.109 57.068 56.287 -0.547 0.000 0.803 262 K CB -1.367 30.701 32.500 -0.720 0.000 1.226 262 K HN 0.470 nan 8.250 nan 0.000 0.485 263 S N 0.280 115.859 115.700 -0.201 0.000 2.474 263 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 263 S C 0.675 175.393 174.600 0.196 0.000 1.227 263 S CA -0.051 58.154 58.200 0.008 0.000 1.050 263 S CB 0.924 64.120 63.200 -0.005 0.000 0.939 263 S HN 0.429 nan 8.310 nan 0.000 0.490 264 G N 2.745 111.585 108.800 0.067 0.000 2.702 264 G HA2 0.290 4.250 3.960 -0.000 0.000 0.254 264 G HA3 0.290 4.250 3.960 -0.000 0.000 0.254 264 G C 0.658 175.522 174.900 -0.060 0.000 1.380 264 G CA -0.369 44.695 45.100 -0.059 0.000 1.042 264 G HN 0.832 nan 8.290 nan 0.000 0.557 265 H N -0.312 118.813 119.070 0.091 0.000 2.353 265 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 265 H C 2.819 178.183 175.328 0.060 0.000 1.090 265 H CA 1.542 57.630 56.048 0.066 0.000 1.327 265 H CB -0.579 29.204 29.762 0.035 0.000 1.383 265 H HN 0.414 nan 8.280 nan 0.000 0.508 266 A N 1.282 124.198 122.820 0.160 0.000 1.858 266 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 266 A C 2.547 180.190 177.584 0.097 0.000 1.190 266 A CA 1.340 53.441 52.037 0.108 0.000 0.617 266 A CB -0.837 18.212 19.000 0.082 0.000 0.827 266 A HN 0.267 nan 8.150 nan 0.000 0.443 267 L N 0.475 121.754 121.223 0.093 0.000 2.046 267 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 267 L C 1.922 178.872 176.870 0.134 0.000 1.077 267 L CA 2.034 56.934 54.840 0.099 0.000 0.747 267 L CB -0.793 41.315 42.059 0.082 0.000 0.896 267 L HN 0.343 nan 8.230 nan 0.000 0.432 268 N N -0.010 118.785 118.700 0.159 0.000 2.069 268 N HA -0.252 4.487 4.740 -0.000 0.000 0.191 268 N C 1.737 177.331 175.510 0.141 0.000 1.031 268 N CA 1.635 54.800 53.050 0.191 0.000 0.852 268 N CB -0.755 37.834 38.487 0.170 0.000 1.018 268 N HN 0.523 nan 8.380 nan 0.000 0.423 269 N N 1.252 120.020 118.700 0.114 0.000 2.188 269 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 269 N C 1.607 177.161 175.510 0.073 0.000 1.018 269 N CA 0.815 53.913 53.050 0.080 0.000 0.858 269 N CB 0.076 38.603 38.487 0.068 0.000 0.989 269 N HN 0.251 nan 8.380 nan 0.000 0.426 270 K N 0.626 121.075 120.400 0.082 0.000 2.063 270 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 270 K C 2.235 178.884 176.600 0.082 0.000 1.048 270 K CA 1.040 57.372 56.287 0.074 0.000 0.928 270 K CB -0.202 32.343 32.500 0.076 0.000 0.713 270 K HN 0.132 nan 8.250 nan 0.000 0.442 271 L N 1.267 122.557 121.223 0.110 0.000 2.046 271 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 271 L C 2.096 179.025 176.870 0.097 0.000 1.077 271 L CA 1.348 56.264 54.840 0.127 0.000 0.747 271 L CB -0.613 41.564 42.059 0.197 0.000 0.896 271 L HN 0.256 nan 8.230 nan 0.000 0.432 272 L N -0.423 120.848 121.223 0.079 0.000 2.017 272 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 272 L C 2.521 179.386 176.870 -0.008 0.000 1.073 272 L CA 1.891 56.744 54.840 0.022 0.000 0.745 272 L CB -0.817 41.248 42.059 0.010 0.000 0.894 272 L HN 0.442 nan 8.230 nan 0.000 0.432 273 Q N -0.740 119.070 119.800 0.016 0.000 2.084 273 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 273 Q C 2.195 178.213 176.000 0.030 0.000 0.978 273 Q CA 1.576 57.389 55.803 0.015 0.000 0.844 273 Q CB -0.386 28.369 28.738 0.028 0.000 0.898 273 Q HN 0.695 nan 8.270 nan 0.000 0.426 274 A N 0.301 123.149 122.820 0.046 0.000 2.019 274 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 274 A C 2.248 179.875 177.584 0.072 0.000 1.164 274 A CA 1.058 53.131 52.037 0.060 0.000 0.644 274 A CB -0.314 18.726 19.000 0.066 0.000 0.805 274 A HN 0.193 nan 8.150 nan 0.000 0.449 275 V N -0.269 119.675 119.914 0.049 0.000 2.379 275 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 275 V C 2.463 178.589 176.094 0.052 0.000 1.035 275 V CA 1.495 63.827 62.300 0.053 0.000 1.035 275 V CB -0.602 31.207 31.823 -0.024 0.000 0.673 275 V HN 0.566 nan 8.190 nan 0.000 0.457 276 L N 0.365 121.542 121.223 -0.076 0.000 2.127 276 L HA -0.167 4.172 4.340 -0.000 0.000 0.211 276 L C 2.593 179.621 176.870 0.263 0.000 1.089 276 L CA 1.581 56.395 54.840 -0.043 0.000 0.757 276 L CB -0.670 41.319 42.059 -0.117 0.000 0.899 276 L HN 0.379 nan 8.230 nan 0.000 0.434 277 A N -0.373 122.543 122.820 0.161 0.000 2.067 277 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 277 A C 1.124 178.796 177.584 0.147 0.000 1.156 277 A CA 0.680 52.800 52.037 0.139 0.000 0.683 277 A CB -0.132 18.919 19.000 0.085 0.000 0.808 277 A HN 0.262 nan 8.150 nan 0.000 0.455 278 K N 0.637 121.148 120.400 0.185 0.000 2.231 278 K HA 0.169 4.488 4.320 -0.000 0.000 0.255 278 K C 0.414 177.088 176.600 0.123 0.000 1.108 278 K CA -0.267 56.100 56.287 0.134 0.000 0.997 278 K CB 0.932 33.505 32.500 0.122 0.000 1.549 278 K HN 0.292 nan 8.250 nan 0.000 0.419 279 Q N 2.602 122.389 119.800 -0.022 0.000 2.291 279 Q HA -0.205 4.134 4.340 -0.000 0.000 0.206 279 Q C 1.775 177.484 176.000 -0.484 0.000 0.976 279 Q CA 1.681 57.260 55.803 -0.373 0.000 0.875 279 Q CB 0.192 28.748 28.738 -0.304 0.000 0.927 279 Q HN 0.582 nan 8.270 nan 0.000 0.450 280 E N -1.005 119.068 120.200 -0.212 0.000 2.285 280 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 280 E C 1.171 177.709 176.600 -0.103 0.000 0.997 280 E CA 1.049 57.353 56.400 -0.160 0.000 0.845 280 E CB -0.169 29.483 29.700 -0.080 0.000 0.782 280 E HN 0.379 nan 8.360 nan 0.000 0.491 281 A N 1.050 123.858 122.820 -0.020 0.000 2.218 281 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 281 A C 0.723 178.424 177.584 0.195 0.000 1.168 281 A CA 0.219 52.317 52.037 0.101 0.000 0.804 281 A CB -0.422 18.676 19.000 0.163 0.000 0.834 281 A HN 0.536 nan 8.150 nan 0.000 0.482 282 W N -0.447 120.820 121.300 -0.054 0.000 3.042 282 W HA 0.663 5.323 4.660 -0.000 0.000 0.342 282 W C -1.287 175.156 176.519 -0.128 0.000 1.240 282 W CA -0.466 56.828 57.345 -0.084 0.000 1.166 282 W CB 0.226 29.613 29.460 -0.122 0.000 1.469 282 W HN 0.241 nan 8.180 nan 0.000 0.579 283 E N 0.537 120.787 120.200 0.084 0.000 2.390 283 E HA 0.529 4.878 4.350 -0.000 0.000 0.277 283 E C -1.955 174.736 176.600 0.152 0.000 0.939 283 E CA -0.846 55.476 56.400 -0.130 0.000 0.769 283 E CB 2.297 31.942 29.700 -0.091 0.000 1.251 283 E HN 0.094 nan 8.360 nan 0.000 0.450 284 F N 1.121 121.191 119.950 0.199 0.000 2.429 284 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 284 F C 0.497 176.341 175.800 0.074 0.000 1.109 284 F CA -0.275 57.826 58.000 0.169 0.000 1.232 284 F CB 1.560 40.617 39.000 0.095 0.000 1.157 284 F HN 0.403 nan 8.300 nan 0.000 0.564 285 V N -0.408 119.691 119.914 0.309 0.000 2.925 285 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 285 V C -0.501 175.602 176.094 0.014 0.000 1.104 285 V CA -0.707 61.618 62.300 0.042 0.000 0.954 285 V CB 1.450 33.199 31.823 -0.123 0.000 1.022 285 V HN 0.853 nan 8.190 nan 0.000 0.427 286 T N 0.019 114.439 114.554 -0.223 0.000 2.910 286 T HA 0.873 5.223 4.350 -0.000 0.000 0.287 286 T C -1.046 173.313 174.700 -0.568 0.000 1.050 286 T CA -0.613 61.408 62.100 -0.132 0.000 1.011 286 T CB 1.942 70.819 68.868 0.015 0.000 1.195 286 T HN 0.673 nan 8.240 nan 0.000 0.540 287 F N 0.402 120.448 119.950 0.159 0.000 2.565 287 F HA 0.485 5.012 4.527 -0.000 0.000 0.313 287 F C 1.092 176.943 175.800 0.085 0.000 1.091 287 F CA -0.928 57.126 58.000 0.091 0.000 0.915 287 F CB 2.588 41.619 39.000 0.052 0.000 1.208 287 F HN 0.436 nan 8.300 nan 0.000 0.453 288 Q N -0.066 119.862 119.800 0.215 0.000 2.394 288 Q HA 0.069 4.409 4.340 -0.000 0.000 0.218 288 Q C -0.341 175.739 176.000 0.134 0.000 0.907 288 Q CA 0.461 56.349 55.803 0.141 0.000 0.919 288 Q CB 0.340 29.130 28.738 0.087 0.000 1.051 288 Q HN 0.548 nan 8.270 nan 0.000 0.538 289 D N 1.165 121.653 120.400 0.147 0.000 2.359 289 D HA 0.131 4.770 4.640 -0.000 0.000 0.230 289 D C 0.262 176.618 176.300 0.092 0.000 1.118 289 D CA -0.046 54.016 54.000 0.103 0.000 0.844 289 D CB 1.180 42.030 40.800 0.083 0.000 1.059 289 D HN -0.129 nan 8.370 nan 0.000 0.493 290 E N 2.293 122.536 120.200 0.072 0.000 2.160 290 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 290 E C 1.760 178.358 176.600 -0.004 0.000 0.991 290 E CA 1.356 57.784 56.400 0.047 0.000 0.810 290 E CB -0.054 29.679 29.700 0.056 0.000 0.742 290 E HN 0.542 nan 8.360 nan 0.000 0.466 291 A N 0.716 123.538 122.820 0.003 0.000 2.209 291 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 291 A C 1.416 178.972 177.584 -0.045 0.000 1.158 291 A CA 0.898 52.925 52.037 -0.017 0.000 0.742 291 A CB -0.014 18.986 19.000 -0.000 0.000 0.790 291 A HN 0.002 nan 8.150 nan 0.000 0.472 292 E N -1.071 119.096 120.200 -0.055 0.000 2.489 292 E HA 0.141 4.490 4.350 -0.000 0.000 0.204 292 E C 0.455 176.887 176.600 -0.280 0.000 1.006 292 E CA -0.157 56.192 56.400 -0.085 0.000 0.936 292 E CB -0.043 29.669 29.700 0.019 0.000 1.002 292 E HN 0.570 nan 8.360 nan 0.000 0.488 293 M N 2.412 121.768 119.600 -0.407 0.000 2.238 293 M HA 0.033 4.513 4.480 -0.000 0.000 0.350 293 M C -1.588 174.376 176.300 -0.560 0.000 1.321 293 M CA -0.972 53.830 55.300 -0.829 0.000 1.097 293 M CB 0.777 33.040 32.600 -0.561 0.000 1.713 293 M HN -0.239 nan 8.290 nan 0.000 0.455 294 P HA 0.159 nan 4.420 nan 0.000 0.235 294 P C -0.506 176.655 177.300 -0.232 0.000 1.177 294 P CA 0.801 63.691 63.100 -0.350 0.000 0.785 294 P CB 0.237 31.746 31.700 -0.318 0.000 0.885 295 L N -0.700 120.357 121.223 -0.275 0.000 2.330 295 L HA 0.743 5.083 4.340 -0.000 0.000 0.271 295 L C -0.082 176.627 176.870 -0.268 0.000 1.013 295 L CA -1.257 53.464 54.840 -0.199 0.000 0.816 295 L CB 1.886 43.878 42.059 -0.112 0.000 1.287 295 L HN -0.233 nan 8.230 nan 0.000 0.435 296 A N 1.052 123.640 122.820 -0.387 0.000 2.371 296 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 296 A C -0.819 176.474 177.584 -0.485 0.000 1.068 296 A CA -0.286 51.586 52.037 -0.276 0.000 0.744 296 A CB 0.739 19.651 19.000 -0.147 0.000 1.239 296 A HN 0.637 nan 8.150 nan 0.000 0.435 297 F N 0.738 120.724 119.950 0.060 0.000 2.724 297 F HA 0.291 4.818 4.527 -0.000 0.000 0.310 297 F C 0.994 176.813 175.800 0.032 0.000 1.107 297 F CA -0.188 57.843 58.000 0.051 0.000 1.218 297 F CB 0.625 39.679 39.000 0.090 0.000 1.042 297 F HN 0.567 nan 8.300 nan 0.000 0.540 298 K N 2.351 122.831 120.400 0.133 0.000 2.412 298 K HA 0.439 4.759 4.320 -0.000 0.000 0.284 298 K C 0.326 176.971 176.600 0.075 0.000 1.046 298 K CA -0.126 56.218 56.287 0.095 0.000 0.999 298 K CB 0.484 33.020 32.500 0.060 0.000 0.941 298 K HN 0.166 nan 8.250 nan 0.000 0.474 299 A N 5.884 128.758 122.820 0.089 0.000 2.366 299 A HA 0.355 4.675 4.320 -0.000 0.000 0.249 299 A C -2.085 175.538 177.584 0.065 0.000 1.084 299 A CA -1.243 50.846 52.037 0.087 0.000 0.794 299 A CB -0.230 18.834 19.000 0.108 0.000 1.034 299 A HN 0.696 nan 8.150 nan 0.000 0.491 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.130 63.100 0.049 0.000 0.800 300 P CB 0.000 31.733 31.700 0.056 0.000 0.726