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 1lk3_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVNLLQSGAA LVKPGASVKL ScKASGYTFT DFYIHWVKQS HGKSLEWIGY DATA SEQUENCE INPNSGYTNY NEKFKNKATL TVDKSTSTGY MELSRLTSED SANYScTRGV DATA SEQUENCE PGNNWFPYWG QGTLVTVSSA ETTAPSVYPL APGTALKSNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGALSSGVH TFPAVLQSGL YTLTSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 0.000 175.975 176.000 -0.042 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 V N 2.491 122.326 119.914 -0.133 0.000 2.617 2 V HA 0.259 4.379 4.120 0.000 0.000 0.304 2 V C 0.165 176.174 176.094 -0.140 0.000 1.040 2 V CA 0.789 62.938 62.300 -0.251 0.000 1.149 2 V CB 0.654 31.906 31.823 -0.951 0.000 0.914 2 V HN 0.444 nan 8.190 nan 0.000 0.487 3 N N 4.175 122.851 118.700 -0.039 0.000 2.371 3 N HA 0.526 5.267 4.740 0.000 0.000 0.280 3 N C -1.561 173.963 175.510 0.024 0.000 1.084 3 N CA -0.645 52.406 53.050 0.001 0.000 0.892 3 N CB 1.542 40.029 38.487 -0.000 0.000 1.653 3 N HN 0.532 nan 8.380 nan 0.000 0.480 4 L N 2.869 124.107 121.223 0.024 0.000 2.345 4 L HA 0.508 4.848 4.340 0.000 0.000 0.274 4 L C -1.103 175.765 176.870 -0.002 0.000 0.999 4 L CA -0.951 53.892 54.840 0.005 0.000 0.849 4 L CB 1.421 43.466 42.059 -0.024 0.000 1.220 4 L HN 0.467 nan 8.230 nan 0.000 0.422 5 L N 4.090 125.304 121.223 -0.016 0.000 2.262 5 L HA 0.394 4.734 4.340 0.000 0.000 0.288 5 L C -0.100 176.770 176.870 -0.001 0.000 1.035 5 L CA 0.251 55.087 54.840 -0.006 0.000 0.820 5 L CB 1.162 43.211 42.059 -0.016 0.000 1.204 5 L HN 0.539 nan 8.230 nan 0.000 0.424 6 Q N 2.138 121.954 119.800 0.025 0.000 2.260 6 Q HA 0.457 4.797 4.340 0.000 0.000 0.238 6 Q C 0.213 176.252 176.000 0.065 0.000 0.948 6 Q CA -0.553 55.287 55.803 0.063 0.000 0.895 6 Q CB 1.358 30.155 28.738 0.098 0.000 1.218 6 Q HN 0.836 nan 8.270 nan 0.000 0.470 7 S N 0.020 115.774 115.700 0.089 0.000 2.596 7 S HA 0.345 4.815 4.470 0.000 0.000 0.260 7 S C 0.505 175.145 174.600 0.067 0.000 1.336 7 S CA -0.587 57.656 58.200 0.072 0.000 0.993 7 S CB 0.462 63.714 63.200 0.087 0.000 0.923 7 S HN 0.700 nan 8.310 nan 0.000 0.567 8 G N -0.377 108.451 108.800 0.046 0.000 2.606 8 G HA2 0.509 4.469 3.960 0.000 0.000 0.252 8 G HA3 0.509 4.469 3.960 0.000 0.000 0.252 8 G C 0.270 175.192 174.900 0.037 0.000 1.206 8 G CA -0.496 44.625 45.100 0.034 0.000 0.861 8 G HN 1.221 nan 8.290 nan 0.000 0.561 9 A N -0.362 122.473 122.820 0.024 0.000 2.586 9 A HA 0.488 4.808 4.320 0.000 0.000 0.231 9 A C 0.741 178.334 177.584 0.014 0.000 1.055 9 A CA 0.907 52.958 52.037 0.023 0.000 0.756 9 A CB 0.010 19.005 19.000 -0.009 0.000 0.988 9 A HN 2.074 nan 8.150 nan 0.000 0.509 10 A N 1.625 124.460 122.820 0.025 0.000 2.353 10 A HA 0.574 4.894 4.320 0.000 0.000 0.299 10 A C -0.873 176.725 177.584 0.023 0.000 1.089 10 A CA -0.466 51.583 52.037 0.020 0.000 0.736 10 A CB 0.959 19.974 19.000 0.025 0.000 1.195 10 A HN 1.657 nan 8.150 nan 0.000 0.447 11 L N 4.518 125.750 121.223 0.015 0.000 2.265 11 L HA 0.749 5.090 4.340 0.000 0.000 0.289 11 L C -0.366 176.537 176.870 0.054 0.000 1.033 11 L CA -0.270 54.591 54.840 0.035 0.000 0.814 11 L CB 1.254 43.328 42.059 0.025 0.000 1.203 11 L HN 0.895 nan 8.230 nan 0.000 0.423 12 V N 1.906 121.861 119.914 0.069 0.000 2.962 12 V HA 0.652 4.773 4.120 0.000 0.000 0.313 12 V C -0.357 175.779 176.094 0.069 0.000 1.099 12 V CA -1.075 61.259 62.300 0.056 0.000 0.971 12 V CB 1.740 33.584 31.823 0.035 0.000 1.028 12 V HN 0.710 nan 8.190 nan 0.000 0.430 13 K N 2.633 123.065 120.400 0.053 0.000 2.185 13 K HA 0.494 4.814 4.320 0.000 0.000 0.271 13 K C -2.623 174.001 176.600 0.040 0.000 1.013 13 K CA -1.609 54.709 56.287 0.051 0.000 0.943 13 K CB 0.924 33.447 32.500 0.038 0.000 0.998 13 K HN 0.530 nan 8.250 nan 0.000 0.468 14 P HA -0.078 nan 4.420 nan 0.000 0.265 14 P C 0.583 177.895 177.300 0.019 0.000 1.193 14 P CA 0.860 63.979 63.100 0.033 0.000 0.765 14 P CB 0.546 32.264 31.700 0.030 0.000 0.823 15 G N 1.079 109.888 108.800 0.014 0.000 2.253 15 G HA2 -0.199 3.761 3.960 0.000 0.000 0.251 15 G HA3 -0.199 3.761 3.960 0.000 0.000 0.251 15 G C 0.514 175.412 174.900 -0.002 0.000 0.998 15 G CA 0.154 45.256 45.100 0.004 0.000 0.621 15 G HN 0.856 nan 8.290 nan 0.000 0.524 16 A N -0.282 122.539 122.820 0.001 0.000 2.257 16 A HA 0.892 5.212 4.320 0.000 0.000 0.290 16 A C 0.640 178.214 177.584 -0.017 0.000 1.201 16 A CA 0.904 52.937 52.037 -0.007 0.000 0.863 16 A CB 0.839 19.838 19.000 -0.001 0.000 1.256 16 A HN 1.069 nan 8.150 nan 0.000 0.506 17 S N -2.232 113.451 115.700 -0.028 0.000 2.677 17 S HA 0.706 5.176 4.470 0.000 0.000 0.304 17 S C -1.118 173.453 174.600 -0.049 0.000 1.108 17 S CA -0.476 57.697 58.200 -0.045 0.000 0.944 17 S CB 1.717 64.883 63.200 -0.056 0.000 1.127 17 S HN 1.253 nan 8.310 nan 0.000 0.511 18 V N 1.381 121.251 119.914 -0.073 0.000 2.932 18 V HA 0.578 4.698 4.120 0.000 0.000 0.307 18 V C -1.622 174.409 176.094 -0.106 0.000 1.147 18 V CA -0.649 61.607 62.300 -0.073 0.000 0.951 18 V CB 2.060 33.845 31.823 -0.063 0.000 1.031 18 V HN 0.815 nan 8.190 nan 0.000 0.426 19 K N 6.291 126.644 120.400 -0.079 0.000 2.339 19 K HA 0.633 4.953 4.320 0.000 0.000 0.264 19 K C -1.186 175.401 176.600 -0.021 0.000 0.986 19 K CA -0.604 55.636 56.287 -0.078 0.000 0.866 19 K CB 1.159 33.617 32.500 -0.071 0.000 1.103 19 K HN 0.688 nan 8.250 nan 0.000 0.441 20 L N 2.597 123.770 121.223 -0.084 0.000 2.379 20 L HA 0.432 4.772 4.340 0.000 0.000 0.269 20 L C 0.355 177.295 176.870 0.118 0.000 1.084 20 L CA -0.699 54.136 54.840 -0.008 0.000 0.802 20 L CB 1.584 43.582 42.059 -0.101 0.000 1.175 20 L HN 0.700 nan 8.230 nan 0.000 0.448 21 S N 0.193 116.007 115.700 0.190 0.000 2.634 21 S HA 0.619 5.090 4.470 0.000 0.000 0.296 21 S C -0.899 173.805 174.600 0.174 0.000 1.104 21 S CA -0.807 57.442 58.200 0.081 0.000 0.920 21 S CB 2.050 65.218 63.200 -0.053 0.000 1.111 21 S HN 0.728 nan 8.310 nan 0.000 0.493 22 c N 2.249 120.871 118.600 0.037 0.000 2.660 22 c HA 0.703 5.273 4.570 0.000 0.000 0.336 22 c C -0.800 173.238 174.090 -0.086 0.000 1.058 22 c CA -0.516 55.810 56.329 -0.005 0.000 1.368 22 c CB -0.163 42.297 42.510 -0.083 0.000 1.884 22 c HN 1.070 nan 8.230 nan 0.000 0.454 23 K N 4.409 124.752 120.400 -0.095 0.000 2.248 23 K HA 0.735 5.055 4.320 0.000 0.000 0.281 23 K C -0.003 176.530 176.600 -0.112 0.000 1.054 23 K CA 0.115 56.317 56.287 -0.142 0.000 0.903 23 K CB 1.063 33.490 32.500 -0.123 0.000 1.077 23 K HN 0.833 nan 8.250 nan 0.000 0.474 24 A N 3.349 126.076 122.820 -0.156 0.000 2.303 24 A HA 0.696 5.016 4.320 0.000 0.000 0.317 24 A C -0.767 176.672 177.584 -0.243 0.000 1.149 24 A CA -0.245 51.729 52.037 -0.105 0.000 0.822 24 A CB 0.552 19.594 19.000 0.069 0.000 1.131 24 A HN 0.937 nan 8.150 nan 0.000 0.493 25 S N -0.433 115.143 115.700 -0.207 0.000 2.588 25 S HA 0.705 5.175 4.470 0.000 0.000 0.269 25 S C 0.279 174.799 174.600 -0.134 0.000 1.157 25 S CA 0.132 58.203 58.200 -0.214 0.000 0.824 25 S CB 1.033 64.158 63.200 -0.125 0.000 1.126 25 S HN 2.610 nan 8.310 nan 0.000 0.464 26 G N -0.025 108.710 108.800 -0.109 0.000 2.157 26 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 26 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 26 G C -0.291 174.657 174.900 0.080 0.000 0.982 26 G CA 0.893 45.986 45.100 -0.012 0.000 0.650 26 G HN 2.205 nan 8.290 nan 0.000 0.527 27 Y N -2.690 117.563 120.300 -0.080 0.000 2.713 27 Y HA 0.665 5.216 4.550 0.000 0.000 0.335 27 Y C -0.126 175.813 175.900 0.064 0.000 1.222 27 Y CA -0.853 57.218 58.100 -0.047 0.000 1.061 27 Y CB 0.249 38.573 38.460 -0.228 0.000 1.314 27 Y HN 0.159 nan 8.280 nan 0.000 0.453 28 T N 3.694 118.433 114.554 0.309 0.000 2.750 28 T HA 0.057 4.408 4.350 0.000 0.000 0.286 28 T C 0.582 175.486 174.700 0.339 0.000 0.911 28 T CA 0.045 62.284 62.100 0.231 0.000 1.130 28 T CB -0.232 68.775 68.868 0.232 0.000 0.873 28 T HN 0.620 nan 8.240 nan 0.000 0.536 29 F N 3.992 123.888 119.950 -0.090 0.000 2.115 29 F HA -0.215 4.312 4.527 0.001 0.000 0.300 29 F C 2.547 178.475 175.800 0.213 0.000 1.092 29 F CA 2.120 60.097 58.000 -0.039 0.000 1.245 29 F CB -0.570 38.351 39.000 -0.132 0.000 0.995 29 F HN 0.615 nan 8.300 nan 0.000 0.481 30 T N -3.516 111.124 114.554 0.144 0.000 3.118 30 T HA -0.041 4.310 4.350 0.000 0.000 0.260 30 T C 1.252 175.970 174.700 0.030 0.000 1.139 30 T CA 0.867 62.982 62.100 0.025 0.000 1.085 30 T CB -0.381 68.534 68.868 0.079 0.000 0.934 30 T HN 0.158 nan 8.240 nan 0.000 0.518 31 D N 0.280 120.740 120.400 0.101 0.000 2.340 31 D HA 0.256 4.897 4.640 0.000 0.000 0.220 31 D C -0.470 175.561 176.300 -0.447 0.000 1.039 31 D CA 0.263 54.171 54.000 -0.153 0.000 0.866 31 D CB 0.093 40.766 40.800 -0.211 0.000 0.913 31 D HN 0.430 nan 8.370 nan 0.000 0.523 32 F N -0.508 119.425 119.950 -0.028 0.000 2.613 32 F HA 0.299 4.826 4.527 0.000 0.000 0.310 32 F C -0.173 175.645 175.800 0.030 0.000 1.085 32 F CA -1.332 56.614 58.000 -0.091 0.000 0.945 32 F CB 1.015 39.910 39.000 -0.175 0.000 1.298 32 F HN -0.281 nan 8.300 nan 0.000 0.455 33 Y N 2.309 122.614 120.300 0.008 0.000 2.307 33 Y HA 0.446 4.996 4.550 0.000 0.000 0.324 33 Y C 0.274 176.186 175.900 0.021 0.000 1.238 33 Y CA -1.495 56.566 58.100 -0.066 0.000 1.280 33 Y CB 0.657 38.983 38.460 -0.224 0.000 1.248 33 Y HN 0.153 nan 8.280 nan 0.000 0.508 34 I N 3.198 123.845 120.570 0.129 0.000 2.354 34 I HA 0.218 4.388 4.170 0.000 0.000 0.292 34 I C -0.345 175.793 176.117 0.035 0.000 0.989 34 I CA -0.660 60.669 61.300 0.048 0.000 1.188 34 I CB 0.724 38.740 38.000 0.026 0.000 1.342 34 I HN 0.586 nan 8.210 nan 0.000 0.457 35 H N 4.421 123.380 119.070 -0.185 0.000 2.616 35 H HA 0.537 5.093 4.556 0.000 0.000 0.353 35 H C -1.258 173.794 175.328 -0.459 0.000 1.170 35 H CA -0.218 55.760 56.048 -0.116 0.000 1.212 35 H CB 1.554 31.251 29.762 -0.108 0.000 1.653 35 H HN 0.432 nan 8.280 nan 0.000 0.537 36 W N 0.869 122.080 121.300 -0.149 0.000 2.819 36 W HA 0.628 5.288 4.660 0.000 0.000 0.337 36 W C -1.125 175.263 176.519 -0.218 0.000 1.077 36 W CA -0.556 56.677 57.345 -0.186 0.000 1.226 36 W CB 1.583 30.938 29.460 -0.174 0.000 1.419 36 W HN 0.235 nan 8.180 nan 0.000 0.502 37 V N 2.620 122.595 119.914 0.102 0.000 2.876 37 V HA 0.496 4.616 4.120 0.000 0.000 0.312 37 V C -0.650 175.523 176.094 0.132 0.000 1.085 37 V CA -1.534 60.826 62.300 0.101 0.000 0.945 37 V CB 2.052 33.946 31.823 0.117 0.000 1.017 37 V HN 0.417 nan 8.190 nan 0.000 0.428 38 K N 2.972 123.400 120.400 0.047 0.000 2.292 38 K HA 0.634 4.954 4.320 0.000 0.000 0.257 38 K C -1.038 175.552 176.600 -0.017 0.000 0.940 38 K CA -0.580 55.641 56.287 -0.110 0.000 0.811 38 K CB 1.802 34.246 32.500 -0.093 0.000 1.120 38 K HN 0.765 nan 8.250 nan 0.000 0.428 39 Q N 2.676 122.422 119.800 -0.091 0.000 2.303 39 Q HA 0.275 4.615 4.340 0.000 0.000 0.267 39 Q C -1.404 174.583 176.000 -0.022 0.000 1.011 39 Q CA -0.525 55.278 55.803 0.000 0.000 0.740 39 Q CB 1.724 30.481 28.738 0.033 0.000 1.250 39 Q HN 0.641 nan 8.270 nan 0.000 0.458 40 S N 2.005 117.719 115.700 0.024 0.000 2.601 40 S HA 0.145 4.615 4.470 0.000 0.000 0.271 40 S C -0.461 174.197 174.600 0.096 0.000 1.305 40 S CA -0.475 57.762 58.200 0.061 0.000 1.022 40 S CB 0.498 63.751 63.200 0.088 0.000 0.940 40 S HN 0.665 nan 8.310 nan 0.000 0.525 41 H N 0.306 119.398 119.070 0.037 0.000 3.094 41 H HA 0.327 4.883 4.556 0.000 0.000 0.320 41 H C 1.305 176.661 175.328 0.048 0.000 1.000 41 H CA 1.872 57.947 56.048 0.045 0.000 1.413 41 H CB -0.072 29.729 29.762 0.065 0.000 1.405 41 H HN 0.839 nan 8.280 nan 0.000 0.586 42 G N 3.283 111.944 108.800 -0.233 0.000 2.284 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.201 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.201 42 G C 0.557 175.414 174.900 -0.071 0.000 0.998 42 G CA 0.030 45.062 45.100 -0.113 0.000 0.651 42 G HN 0.678 nan 8.290 nan 0.000 0.489 43 K N -0.887 119.478 120.400 -0.059 0.000 3.500 43 K HA -0.186 4.134 4.320 0.000 0.000 0.313 43 K C 0.806 177.417 176.600 0.017 0.000 1.338 43 K CA 1.407 57.679 56.287 -0.026 0.000 0.963 43 K CB -2.540 29.931 32.500 -0.049 0.000 1.267 43 K HN 1.883 nan 8.250 nan 0.000 0.448 44 S N 0.826 116.551 115.700 0.042 0.000 2.531 44 S HA 0.456 4.926 4.470 0.000 0.000 0.279 44 S C 0.546 175.209 174.600 0.104 0.000 1.305 44 S CA -0.760 57.484 58.200 0.073 0.000 1.058 44 S CB 0.918 64.168 63.200 0.084 0.000 0.899 44 S HN 0.255 nan 8.310 nan 0.000 0.493 45 L N 2.936 124.240 121.223 0.134 0.000 2.307 45 L HA 0.541 4.881 4.340 0.000 0.000 0.282 45 L C 0.400 177.411 176.870 0.236 0.000 1.051 45 L CA -0.310 54.643 54.840 0.189 0.000 0.804 45 L CB 1.163 43.362 42.059 0.234 0.000 1.197 45 L HN 0.757 nan 8.230 nan 0.000 0.431 46 E N 1.799 122.155 120.200 0.260 0.000 2.248 46 E HA 0.184 4.534 4.350 0.000 0.000 0.267 46 E C -1.703 175.098 176.600 0.335 0.000 0.877 46 E CA -0.728 55.869 56.400 0.329 0.000 0.759 46 E CB 2.460 32.395 29.700 0.392 0.000 1.182 46 E HN 0.421 nan 8.360 nan 0.000 0.418 47 W N 5.084 126.507 121.300 0.205 0.000 2.338 47 W HA 0.327 4.987 4.660 0.000 0.000 0.307 47 W C -0.120 176.438 176.519 0.066 0.000 1.167 47 W CA -0.236 57.208 57.345 0.165 0.000 1.208 47 W CB 0.473 30.097 29.460 0.274 0.000 1.228 47 W HN 0.633 nan 8.180 nan 0.000 0.499 48 I N 4.606 124.781 120.570 -0.658 0.000 2.494 48 I HA 0.317 4.487 4.170 0.000 0.000 0.250 48 I C 1.396 176.896 176.117 -1.028 0.000 1.112 48 I CA 1.032 61.807 61.300 -0.875 0.000 1.438 48 I CB -0.427 37.130 38.000 -0.739 0.000 1.111 48 I HN 0.610 nan 8.210 nan 0.000 0.431 49 G N -0.363 107.455 108.800 -1.637 0.000 2.341 49 G HA2 0.246 4.206 3.960 0.000 0.000 0.293 49 G HA3 0.246 4.206 3.960 0.000 0.000 0.293 49 G C -1.964 172.541 174.900 -0.660 0.000 1.298 49 G CA -0.463 43.676 45.100 -1.602 0.000 0.868 49 G HN 0.082 nan 8.290 nan 0.000 0.540 50 Y N -1.040 119.017 120.300 -0.405 0.000 2.605 50 Y HA 0.900 5.451 4.550 0.000 0.000 0.343 50 Y C -0.868 174.823 175.900 -0.348 0.000 1.036 50 Y CA -2.300 55.581 58.100 -0.365 0.000 1.065 50 Y CB 1.800 39.912 38.460 -0.580 0.000 1.288 50 Y HN 0.916 nan 8.280 nan 0.000 0.481 51 I N 2.708 123.337 120.570 0.098 0.000 2.619 51 I HA 0.397 4.567 4.170 0.000 0.000 0.292 51 I C -1.591 174.454 176.117 -0.120 0.000 1.100 51 I CA -0.796 60.501 61.300 -0.005 0.000 1.043 51 I CB 1.731 39.720 38.000 -0.019 0.000 1.239 51 I HN 0.843 nan 8.210 nan 0.000 0.420 52 N N 8.620 127.174 118.700 -0.244 0.000 2.420 52 N HA 0.378 5.118 4.740 0.000 0.000 0.249 52 N C -2.190 173.251 175.510 -0.115 0.000 1.033 52 N CA -2.354 50.450 53.050 -0.411 0.000 0.944 52 N CB 1.584 39.806 38.487 -0.442 0.000 1.113 52 N HN 0.317 nan 8.380 nan 0.000 0.502 53 P HA -0.121 nan 4.420 nan 0.000 0.218 53 P C 1.098 178.404 177.300 0.010 0.000 1.148 53 P CA 0.905 63.949 63.100 -0.095 0.000 0.822 53 P CB 0.237 31.628 31.700 -0.515 0.000 0.784 54 N N -0.484 118.217 118.700 0.002 0.000 2.188 54 N HA -0.107 4.633 4.740 0.000 0.000 0.184 54 N C 1.347 176.888 175.510 0.051 0.000 1.018 54 N CA 1.914 54.987 53.050 0.039 0.000 0.858 54 N CB 0.122 38.629 38.487 0.032 0.000 0.989 54 N HN 0.165 nan 8.380 nan 0.000 0.426 55 S N -2.199 113.530 115.700 0.048 0.000 2.554 55 S HA 0.339 4.809 4.470 0.000 0.000 0.227 55 S C 1.320 175.969 174.600 0.081 0.000 1.050 55 S CA 0.623 58.864 58.200 0.068 0.000 0.927 55 S CB 0.861 64.108 63.200 0.078 0.000 0.859 55 S HN 0.419 nan 8.310 nan 0.000 0.494 56 G N 0.640 109.482 108.800 0.070 0.000 2.195 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 56 G C -0.058 174.872 174.900 0.051 0.000 0.984 56 G CA 0.102 45.238 45.100 0.060 0.000 0.633 56 G HN 0.713 nan 8.290 nan 0.000 0.525 57 Y N 3.085 123.357 120.300 -0.047 0.000 2.712 57 Y HA 0.378 4.929 4.550 0.000 0.000 0.333 57 Y C 1.135 176.964 175.900 -0.119 0.000 1.225 57 Y CA 1.230 59.297 58.100 -0.056 0.000 1.499 57 Y CB 0.612 39.052 38.460 -0.033 0.000 1.288 57 Y HN 0.445 nan 8.280 nan 0.000 0.575 58 T N 3.186 117.397 114.554 -0.573 0.000 2.924 58 T HA 0.387 4.738 4.350 0.000 0.000 0.291 58 T C -1.050 173.196 174.700 -0.758 0.000 1.045 58 T CA -1.203 60.546 62.100 -0.586 0.000 1.015 58 T CB 1.714 70.242 68.868 -0.565 0.000 1.103 58 T HN 0.635 nan 8.240 nan 0.000 0.496 59 N N 0.913 119.063 118.700 -0.916 0.000 2.549 59 N HA 0.301 5.041 4.740 0.000 0.000 0.281 59 N C -2.051 173.127 175.510 -0.554 0.000 1.084 59 N CA -0.543 52.121 53.050 -0.644 0.000 0.862 59 N CB 0.791 38.778 38.487 -0.834 0.000 1.333 59 N HN 0.677 nan 8.380 nan 0.000 0.523 60 Y N 1.196 121.359 120.300 -0.230 0.000 2.361 60 Y HA 0.331 4.881 4.550 0.000 0.000 0.332 60 Y C 1.081 176.955 175.900 -0.044 0.000 1.101 60 Y CA -0.779 57.192 58.100 -0.214 0.000 1.137 60 Y CB 0.921 39.300 38.460 -0.134 0.000 1.207 60 Y HN 0.449 nan 8.280 nan 0.000 0.463 61 N N 2.344 121.110 118.700 0.111 0.000 2.468 61 N HA -0.086 4.654 4.740 0.000 0.000 0.265 61 N C 1.021 176.699 175.510 0.279 0.000 1.199 61 N CA 0.295 53.542 53.050 0.328 0.000 0.928 61 N CB 0.920 39.675 38.487 0.446 0.000 1.059 61 N HN 0.863 nan 8.380 nan 0.000 0.467 62 E N 3.622 123.950 120.200 0.212 0.000 2.171 62 E HA -0.218 4.133 4.350 0.000 0.000 0.197 62 E C 0.888 177.520 176.600 0.053 0.000 0.997 62 E CA 1.640 58.109 56.400 0.114 0.000 0.810 62 E CB 0.162 29.917 29.700 0.093 0.000 0.738 62 E HN 0.627 nan 8.360 nan 0.000 0.467 63 K N -1.061 119.369 120.400 0.051 0.000 2.362 63 K HA -0.102 4.218 4.320 0.000 0.000 0.200 63 K C 0.682 177.039 176.600 -0.404 0.000 1.046 63 K CA 0.847 57.039 56.287 -0.159 0.000 0.952 63 K CB 0.021 32.403 32.500 -0.198 0.000 0.753 63 K HN 0.232 nan 8.250 nan 0.000 0.466 64 F N 0.624 120.592 119.950 0.030 0.000 2.682 64 F HA 0.122 4.649 4.527 0.000 0.000 0.308 64 F C 1.590 177.341 175.800 -0.083 0.000 1.093 64 F CA -0.378 57.624 58.000 0.002 0.000 1.244 64 F CB 0.380 39.400 39.000 0.034 0.000 1.052 64 F HN -0.095 nan 8.300 nan 0.000 0.573 65 K N -0.201 120.191 120.400 -0.012 0.000 2.209 65 K HA -0.120 4.200 4.320 0.000 0.000 0.204 65 K C 0.837 177.296 176.600 -0.234 0.000 1.048 65 K CA 1.711 57.863 56.287 -0.226 0.000 0.940 65 K CB -0.211 32.177 32.500 -0.187 0.000 0.729 65 K HN 0.099 nan 8.250 nan 0.000 0.451 66 N N 0.352 118.970 118.700 -0.136 0.000 2.270 66 N HA 0.002 4.742 4.740 0.000 0.000 0.198 66 N C 0.875 176.332 175.510 -0.088 0.000 1.117 66 N CA 0.494 53.471 53.050 -0.120 0.000 0.845 66 N CB 0.905 39.336 38.487 -0.094 0.000 0.980 66 N HN 0.250 nan 8.380 nan 0.000 0.486 67 K N 0.540 120.909 120.400 -0.053 0.000 2.367 67 K HA 0.340 4.660 4.320 0.000 0.000 0.198 67 K C -0.011 176.587 176.600 -0.003 0.000 1.132 67 K CA 0.329 56.618 56.287 0.003 0.000 0.941 67 K CB 0.523 33.076 32.500 0.088 0.000 1.052 67 K HN -0.023 nan 8.250 nan 0.000 0.507 68 A N -0.032 122.792 122.820 0.006 0.000 2.355 68 A HA 0.705 5.025 4.320 0.000 0.000 0.324 68 A C -1.125 176.433 177.584 -0.043 0.000 1.117 68 A CA -0.576 51.444 52.037 -0.027 0.000 0.785 68 A CB 1.549 20.559 19.000 0.017 0.000 1.254 68 A HN 0.126 nan 8.150 nan 0.000 0.453 69 T N 2.692 117.220 114.554 -0.044 0.000 2.881 69 T HA 0.509 4.859 4.350 0.000 0.000 0.291 69 T C -0.568 174.136 174.700 0.006 0.000 0.990 69 T CA -0.190 61.925 62.100 0.025 0.000 0.976 69 T CB 0.513 69.350 68.868 -0.052 0.000 0.970 69 T HN 0.473 nan 8.240 nan 0.000 0.438 70 L N 3.855 125.136 121.223 0.097 0.000 2.325 70 L HA 0.776 5.116 4.340 0.000 0.000 0.279 70 L C 0.684 177.576 176.870 0.036 0.000 1.054 70 L CA -0.714 54.103 54.840 -0.039 0.000 0.804 70 L CB 1.477 43.451 42.059 -0.141 0.000 1.200 70 L HN 0.769 nan 8.230 nan 0.000 0.436 71 T N -0.360 114.254 114.554 0.099 0.000 2.816 71 T HA 0.780 5.130 4.350 0.000 0.000 0.299 71 T C -0.627 174.234 174.700 0.268 0.000 1.230 71 T CA -0.769 61.421 62.100 0.150 0.000 1.007 71 T CB 2.044 70.983 68.868 0.119 0.000 1.289 71 T HN 0.443 nan 8.240 nan 0.000 0.508 72 V N -1.746 118.327 119.914 0.265 0.000 3.078 72 V HA 0.835 4.955 4.120 0.000 0.000 0.311 72 V C -1.663 174.615 176.094 0.306 0.000 1.138 72 V CA -0.889 61.609 62.300 0.330 0.000 1.007 72 V CB 2.139 34.158 31.823 0.328 0.000 1.045 72 V HN 1.047 nan 8.190 nan 0.000 0.432 73 D N 1.388 121.964 120.400 0.293 0.000 2.438 73 D HA 0.390 5.030 4.640 0.000 0.000 0.257 73 D C 0.844 177.218 176.300 0.124 0.000 1.148 73 D CA -0.472 53.646 54.000 0.197 0.000 0.902 73 D CB 1.667 42.593 40.800 0.211 0.000 1.062 73 D HN 0.687 nan 8.370 nan 0.000 0.518 74 K N 0.574 121.091 120.400 0.195 0.000 2.074 74 K HA -0.184 4.136 4.320 0.000 0.000 0.209 74 K C 1.869 178.501 176.600 0.053 0.000 1.048 74 K CA 1.594 58.017 56.287 0.228 0.000 0.926 74 K CB -0.130 32.492 32.500 0.203 0.000 0.713 74 K HN 0.352 nan 8.250 nan 0.000 0.444 75 S N 0.619 116.335 115.700 0.027 0.000 2.442 75 S HA -0.113 4.357 4.470 0.000 0.000 0.236 75 S C 1.791 176.347 174.600 -0.074 0.000 1.007 75 S CA 1.441 59.633 58.200 -0.012 0.000 0.965 75 S CB -0.510 62.693 63.200 0.006 0.000 0.773 75 S HN 0.456 nan 8.310 nan 0.000 0.504 76 T N -3.083 111.395 114.554 -0.127 0.000 3.145 76 T HA 0.403 4.753 4.350 0.000 0.000 0.281 76 T C 0.367 174.837 174.700 -0.384 0.000 1.003 76 T CA 0.234 62.225 62.100 -0.182 0.000 0.901 76 T CB -0.276 68.533 68.868 -0.099 0.000 1.112 76 T HN 0.242 nan 8.240 nan 0.000 0.535 77 S N 1.061 116.358 115.700 -0.671 0.000 3.631 77 S HA -0.134 4.337 4.470 0.000 0.000 0.366 77 S C 0.102 173.953 174.600 -1.248 0.000 0.993 77 S CA 0.877 58.137 58.200 -1.566 0.000 1.167 77 S CB -2.019 60.602 63.200 -0.964 0.000 0.909 77 S HN 0.837 nan 8.310 nan 0.000 0.478 78 T N 0.990 115.091 114.554 -0.755 0.000 2.848 78 T HA 0.637 4.987 4.350 0.000 0.000 0.285 78 T C 0.468 175.050 174.700 -0.196 0.000 0.995 78 T CA -0.072 61.784 62.100 -0.407 0.000 0.970 78 T CB 1.992 70.630 68.868 -0.385 0.000 0.976 78 T HN 0.472 nan 8.240 nan 0.000 0.441 79 G N 1.536 110.280 108.800 -0.093 0.000 2.400 79 G HA2 0.682 4.642 3.960 0.000 0.000 0.333 79 G HA3 0.682 4.642 3.960 0.000 0.000 0.333 79 G C -1.732 173.133 174.900 -0.059 0.000 1.143 79 G CA -0.473 44.702 45.100 0.124 0.000 0.914 79 G HN 0.581 nan 8.290 nan 0.000 0.480 80 Y N -0.259 120.198 120.300 0.262 0.000 2.570 80 Y HA 0.680 5.230 4.550 0.000 0.000 0.345 80 Y C 0.168 175.907 175.900 -0.267 0.000 1.014 80 Y CA -1.004 57.125 58.100 0.048 0.000 1.063 80 Y CB 2.899 41.349 38.460 -0.016 0.000 1.272 80 Y HN 0.510 nan 8.280 nan 0.000 0.477 81 M N 2.456 121.786 119.600 -0.450 0.000 2.183 81 M HA 0.372 4.852 4.480 0.000 0.000 0.277 81 M C -1.824 174.205 176.300 -0.452 0.000 0.995 81 M CA -0.335 54.517 55.300 -0.747 0.000 0.969 81 M CB 1.606 33.222 32.600 -1.640 0.000 1.659 81 M HN 0.839 nan 8.290 nan 0.000 0.462 82 E N 5.031 125.060 120.200 -0.285 0.000 2.151 82 E HA 0.541 4.891 4.350 0.000 0.000 0.275 82 E C -1.755 174.721 176.600 -0.207 0.000 0.936 82 E CA -0.584 55.689 56.400 -0.212 0.000 0.777 82 E CB 1.378 30.992 29.700 -0.144 0.000 1.108 82 E HN 0.751 nan 8.360 nan 0.000 0.401 83 L N 3.590 124.687 121.223 -0.210 0.000 2.295 83 L HA 0.416 4.757 4.340 0.000 0.000 0.285 83 L C 0.035 176.843 176.870 -0.104 0.000 1.035 83 L CA -0.546 54.194 54.840 -0.166 0.000 0.806 83 L CB 1.611 43.534 42.059 -0.227 0.000 1.214 83 L HN 0.554 nan 8.230 nan 0.000 0.426 84 S N 1.775 117.432 115.700 -0.071 0.000 2.689 84 S HA 0.613 5.083 4.470 0.000 0.000 0.306 84 S C 0.011 174.591 174.600 -0.033 0.000 1.104 84 S CA -0.959 57.208 58.200 -0.055 0.000 0.973 84 S CB 1.709 64.872 63.200 -0.061 0.000 1.121 84 S HN 0.659 nan 8.310 nan 0.000 0.523 85 R N 0.132 120.616 120.500 -0.027 0.000 3.251 85 R HA -0.137 4.203 4.340 0.000 0.000 0.249 85 R C -0.707 175.593 176.300 -0.001 0.000 0.949 85 R CA 0.268 56.359 56.100 -0.015 0.000 0.645 85 R CB -2.038 28.250 30.300 -0.020 0.000 1.065 85 R HN 0.609 nan 8.270 nan 0.000 0.452 86 L N 0.509 121.735 121.223 0.004 0.000 2.525 86 L HA 0.036 4.376 4.340 0.000 0.000 0.278 86 L C 1.463 178.354 176.870 0.036 0.000 1.218 86 L CA 0.936 55.791 54.840 0.025 0.000 0.878 86 L CB 0.305 42.380 42.059 0.027 0.000 1.127 86 L HN 0.374 nan 8.230 nan 0.000 0.492 87 T N -2.443 112.142 114.554 0.052 0.000 2.864 87 T HA 0.276 4.626 4.350 0.000 0.000 0.289 87 T C 0.902 175.647 174.700 0.076 0.000 1.082 87 T CA -0.167 61.964 62.100 0.052 0.000 1.009 87 T CB 1.544 70.437 68.868 0.042 0.000 1.234 87 T HN 0.543 nan 8.240 nan 0.000 0.526 88 S N -0.201 115.542 115.700 0.072 0.000 2.442 88 S HA -0.099 4.371 4.470 0.000 0.000 0.236 88 S C 1.374 176.035 174.600 0.101 0.000 1.007 88 S CA 0.643 58.896 58.200 0.089 0.000 0.965 88 S CB -0.625 62.620 63.200 0.075 0.000 0.773 88 S HN 0.696 nan 8.310 nan 0.000 0.504 89 E N 1.782 122.036 120.200 0.091 0.000 2.338 89 E HA -0.052 4.298 4.350 0.000 0.000 0.197 89 E C 0.866 177.554 176.600 0.146 0.000 1.007 89 E CA 0.742 57.203 56.400 0.101 0.000 0.849 89 E CB -0.343 29.401 29.700 0.073 0.000 0.774 89 E HN 0.680 nan 8.360 nan 0.000 0.506 90 D N 0.337 120.838 120.400 0.167 0.000 2.349 90 D HA 0.014 4.655 4.640 0.000 0.000 0.215 90 D C 0.051 176.534 176.300 0.304 0.000 1.016 90 D CA 0.156 54.312 54.000 0.261 0.000 0.870 90 D CB 0.205 41.131 40.800 0.210 0.000 0.917 90 D HN -0.134 nan 8.370 nan 0.000 0.524 91 S N 0.699 116.526 115.700 0.211 0.000 2.498 91 S HA 0.454 4.924 4.470 0.000 0.000 0.281 91 S C 0.319 175.015 174.600 0.160 0.000 1.265 91 S CA -0.239 58.080 58.200 0.198 0.000 1.071 91 S CB 0.954 64.248 63.200 0.156 0.000 0.894 91 S HN 0.374 nan 8.310 nan 0.000 0.491 92 A N 3.965 126.871 122.820 0.143 0.000 2.410 92 A HA 0.545 4.865 4.320 0.000 0.000 0.300 92 A C -1.286 176.254 177.584 -0.073 0.000 1.077 92 A CA -0.979 51.032 52.037 -0.044 0.000 0.610 92 A CB 0.703 19.532 19.000 -0.284 0.000 1.371 92 A HN 0.649 nan 8.150 nan 0.000 0.510 93 N N -0.221 118.390 118.700 -0.148 0.000 2.437 93 N HA 0.613 5.353 4.740 0.000 0.000 0.259 93 N C -1.736 173.688 175.510 -0.144 0.000 0.983 93 N CA -0.039 52.994 53.050 -0.028 0.000 0.937 93 N CB 0.499 39.003 38.487 0.028 0.000 1.122 93 N HN 0.462 nan 8.380 nan 0.000 0.499 94 Y N 1.075 121.477 120.300 0.170 0.000 2.360 94 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 94 Y C 0.118 176.174 175.900 0.261 0.000 1.039 94 Y CA -0.572 57.661 58.100 0.223 0.000 1.109 94 Y CB 1.748 40.346 38.460 0.229 0.000 1.201 94 Y HN 0.341 nan 8.280 nan 0.000 0.458 95 S N 1.806 117.721 115.700 0.358 0.000 2.542 95 S HA 0.615 5.085 4.470 0.000 0.000 0.293 95 S C -0.886 173.603 174.600 -0.186 0.000 1.089 95 S CA -0.926 57.375 58.200 0.168 0.000 0.961 95 S CB 0.960 64.342 63.200 0.303 0.000 1.062 95 S HN 0.792 nan 8.310 nan 0.000 0.483 96 c N 1.313 119.576 118.600 -0.563 0.000 2.365 96 c HA 0.987 5.557 4.570 0.000 0.000 0.349 96 c C 0.409 174.081 174.090 -0.698 0.000 1.191 96 c CA -0.665 55.024 56.329 -1.067 0.000 2.114 96 c CB 0.188 41.839 42.510 -1.432 0.000 2.367 96 c HN 0.935 nan 8.230 nan 0.000 0.530 97 T N -0.396 113.700 114.554 -0.763 0.000 2.883 97 T HA 0.600 4.950 4.350 0.000 0.000 0.296 97 T C -0.980 173.468 174.700 -0.421 0.000 1.117 97 T CA -0.662 60.985 62.100 -0.756 0.000 1.006 97 T CB 1.513 69.502 68.868 -1.465 0.000 1.191 97 T HN 1.055 nan 8.240 nan 0.000 0.508 98 R N 0.208 120.552 120.500 -0.259 0.000 2.346 98 R HA 0.654 4.994 4.340 0.000 0.000 0.311 98 R C -0.246 176.043 176.300 -0.018 0.000 0.983 98 R CA -0.528 55.490 56.100 -0.136 0.000 0.880 98 R CB 1.025 31.135 30.300 -0.317 0.000 1.100 98 R HN 0.993 nan 8.270 nan 0.000 0.453 99 G N 2.399 111.259 108.800 0.100 0.000 2.513 99 G HA2 0.379 4.339 3.960 0.000 0.000 0.317 99 G HA3 0.379 4.339 3.960 0.000 0.000 0.317 99 G C -0.894 173.988 174.900 -0.031 0.000 1.277 99 G CA -0.517 44.603 45.100 0.035 0.000 0.955 99 G HN 0.456 nan 8.290 nan 0.000 0.484 100 V N 3.290 123.097 119.914 -0.180 0.000 2.655 100 V HA 0.130 4.250 4.120 0.000 0.000 0.300 100 V C -1.699 174.046 176.094 -0.581 0.000 1.044 100 V CA -0.841 61.280 62.300 -0.300 0.000 1.095 100 V CB 1.368 32.989 31.823 -0.336 0.000 0.952 100 V HN 0.559 nan 8.190 nan 0.000 0.485 101 P HA 0.212 nan 4.420 nan 0.000 0.263 101 P C 0.850 177.756 177.300 -0.655 0.000 1.195 101 P CA 1.313 63.746 63.100 -1.111 0.000 0.762 101 P CB 0.484 31.588 31.700 -0.995 0.000 0.799 102 G N 2.755 111.225 108.800 -0.550 0.000 2.175 102 G HA2 -0.211 3.750 3.960 0.000 0.000 0.244 102 G HA3 -0.211 3.750 3.960 0.000 0.000 0.244 102 G C 0.104 174.785 174.900 -0.365 0.000 0.982 102 G CA -0.409 44.503 45.100 -0.314 0.000 0.641 102 G HN 0.545 nan 8.290 nan 0.000 0.527 103 N N 1.468 119.791 118.700 -0.627 0.000 2.776 103 N HA 0.264 5.004 4.740 0.000 0.000 0.245 103 N C -0.520 174.311 175.510 -1.133 0.000 1.121 103 N CA -0.497 51.802 53.050 -1.251 0.000 0.852 103 N CB 0.507 37.964 38.487 -1.716 0.000 1.142 103 N HN 0.251 nan 8.380 nan 0.000 0.514 104 N N 1.892 120.274 118.700 -0.531 0.000 3.103 104 N HA 0.061 4.801 4.740 0.000 0.000 0.305 104 N C -0.646 174.482 175.510 -0.636 0.000 1.232 104 N CA 0.048 52.842 53.050 -0.427 0.000 1.190 104 N CB -0.007 38.383 38.487 -0.162 0.000 1.461 104 N HN 0.552 nan 8.380 nan 0.000 0.538 105 W N -0.247 120.481 121.300 -0.954 0.000 3.083 105 W HA 0.611 5.271 4.660 0.000 0.000 0.333 105 W C -1.467 174.474 176.519 -0.963 0.000 1.217 105 W CA -1.236 55.446 57.345 -1.105 0.000 1.170 105 W CB 0.306 29.468 29.460 -0.498 0.000 1.437 105 W HN -0.139 nan 8.180 nan 0.000 0.557 106 F N 2.249 122.269 119.950 0.117 0.000 2.434 106 F HA 0.335 4.862 4.527 0.000 0.000 0.367 106 F C -1.327 174.549 175.800 0.126 0.000 1.093 106 F CA -2.030 55.943 58.000 -0.045 0.000 1.085 106 F CB 1.504 40.297 39.000 -0.345 0.000 1.322 106 F HN 0.158 nan 8.300 nan 0.000 0.452 107 P HA -0.040 nan 4.420 nan 0.000 0.226 107 P C -0.528 176.638 177.300 -0.224 0.000 1.161 107 P CA 0.935 63.996 63.100 -0.066 0.000 0.804 107 P CB 0.410 31.962 31.700 -0.247 0.000 0.829 108 Y N -1.125 119.248 120.300 0.122 0.000 2.376 108 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 108 Y C -0.275 175.621 175.900 -0.006 0.000 0.965 108 Y CA -0.904 57.249 58.100 0.088 0.000 1.078 108 Y CB 1.152 39.561 38.460 -0.085 0.000 1.193 108 Y HN -0.168 nan 8.280 nan 0.000 0.452 109 W N 1.025 122.377 121.300 0.086 0.000 2.781 109 W HA 0.693 5.353 4.660 0.000 0.000 0.345 109 W C 0.340 176.852 176.519 -0.012 0.000 1.085 109 W CA -1.266 56.077 57.345 -0.004 0.000 1.198 109 W CB 1.414 30.869 29.460 -0.008 0.000 1.423 109 W HN 0.671 nan 8.180 nan 0.000 0.532 110 G N 1.036 109.905 108.800 0.114 0.000 2.621 110 G HA2 0.214 4.174 3.960 0.000 0.000 0.271 110 G HA3 0.214 4.174 3.960 0.000 0.000 0.271 110 G C 0.637 175.617 174.900 0.133 0.000 1.236 110 G CA -0.361 44.776 45.100 0.061 0.000 0.958 110 G HN 0.538 nan 8.290 nan 0.000 0.512 111 Q N -0.306 119.549 119.800 0.092 0.000 2.472 111 Q HA 0.238 4.578 4.340 0.000 0.000 0.208 111 Q C 0.815 176.874 176.000 0.099 0.000 0.958 111 Q CA 0.966 56.822 55.803 0.088 0.000 0.932 111 Q CB -0.211 28.562 28.738 0.059 0.000 1.007 111 Q HN 1.767 nan 8.270 nan 0.000 0.508 112 G N 0.170 109.043 108.800 0.122 0.000 2.719 112 G HA2 -0.131 3.830 3.960 0.000 0.000 0.686 112 G HA3 -0.131 3.830 3.960 0.000 0.000 0.686 112 G C -0.934 174.054 174.900 0.147 0.000 1.201 112 G CA -0.256 44.934 45.100 0.150 0.000 0.768 112 G HN 0.193 nan 8.290 nan 0.000 0.629 113 T N 1.569 116.243 114.554 0.201 0.000 2.881 113 T HA 0.520 4.870 4.350 0.000 0.000 0.291 113 T C -0.185 174.642 174.700 0.211 0.000 0.990 113 T CA -0.443 61.771 62.100 0.189 0.000 0.976 113 T CB 1.581 70.582 68.868 0.222 0.000 0.970 113 T HN 1.088 nan 8.240 nan 0.000 0.438 114 L N 5.394 126.702 121.223 0.141 0.000 2.281 114 L HA 0.626 4.966 4.340 0.000 0.000 0.285 114 L C -0.794 176.163 176.870 0.145 0.000 1.074 114 L CA -0.106 54.813 54.840 0.132 0.000 0.817 114 L CB 0.617 42.714 42.059 0.063 0.000 1.168 114 L HN 0.418 nan 8.230 nan 0.000 0.434 115 V N 4.494 124.538 119.914 0.216 0.000 2.370 115 V HA 0.479 4.600 4.120 0.000 0.000 0.283 115 V C 0.015 176.204 176.094 0.157 0.000 1.023 115 V CA -0.437 61.978 62.300 0.192 0.000 0.857 115 V CB 1.549 33.538 31.823 0.277 0.000 0.985 115 V HN 0.848 nan 8.190 nan 0.000 0.443 116 T N 4.564 119.180 114.554 0.103 0.000 2.791 116 T HA 0.451 4.801 4.350 0.000 0.000 0.288 116 T C -0.286 174.493 174.700 0.132 0.000 0.999 116 T CA -0.364 61.800 62.100 0.108 0.000 0.952 116 T CB 1.446 70.334 68.868 0.035 0.000 0.938 116 T HN 0.312 nan 8.240 nan 0.000 0.444 117 V N 3.603 123.607 119.914 0.151 0.000 2.334 117 V HA 0.708 4.828 4.120 0.000 0.000 0.267 117 V C 0.211 176.400 176.094 0.158 0.000 1.040 117 V CA -0.271 62.109 62.300 0.135 0.000 0.866 117 V CB 0.745 32.637 31.823 0.114 0.000 1.019 117 V HN 0.933 nan 8.190 nan 0.000 0.468 118 S N 2.965 118.765 115.700 0.167 0.000 2.552 118 S HA 0.372 4.842 4.470 0.000 0.000 0.272 118 S C 0.685 175.358 174.600 0.121 0.000 1.150 118 S CA -0.155 58.145 58.200 0.166 0.000 0.849 118 S CB 2.271 65.662 63.200 0.317 0.000 1.113 118 S HN 0.513 nan 8.310 nan 0.000 0.458 119 S N 1.526 117.260 115.700 0.058 0.000 2.470 119 S HA 0.291 4.762 4.470 0.000 0.000 0.225 119 S C 0.971 175.591 174.600 0.033 0.000 1.006 119 S CA 0.542 58.764 58.200 0.036 0.000 0.934 119 S CB -0.261 62.942 63.200 0.004 0.000 0.778 119 S HN 0.980 nan 8.310 nan 0.000 0.517 120 A N 2.054 124.874 122.820 -0.000 0.000 2.407 120 A HA 0.366 4.687 4.320 0.000 0.000 0.248 120 A C 0.380 178.054 177.584 0.151 0.000 1.082 120 A CA -0.221 51.793 52.037 -0.040 0.000 0.785 120 A CB 0.283 19.052 19.000 -0.385 0.000 1.020 120 A HN 0.118 nan 8.150 nan 0.000 0.489 121 E N 0.604 120.883 120.200 0.132 0.000 2.280 121 E HA 0.364 4.714 4.350 0.000 0.000 0.264 121 E C 0.496 177.285 176.600 0.314 0.000 1.064 121 E CA -0.126 56.389 56.400 0.192 0.000 0.900 121 E CB 0.831 30.599 29.700 0.113 0.000 1.123 121 E HN 0.770 nan 8.360 nan 0.000 0.418 122 T N -1.150 113.570 114.554 0.276 0.000 2.930 122 T HA 0.276 4.627 4.350 0.000 0.000 0.306 122 T C 0.002 174.876 174.700 0.290 0.000 1.045 122 T CA -0.352 61.938 62.100 0.318 0.000 1.134 122 T CB 0.242 69.227 68.868 0.194 0.000 0.961 122 T HN 0.203 nan 8.240 nan 0.000 0.545 123 T N 2.367 117.133 114.554 0.354 0.000 2.881 123 T HA 0.655 5.006 4.350 0.000 0.000 0.291 123 T C 0.129 174.958 174.700 0.216 0.000 0.990 123 T CA -0.570 61.673 62.100 0.239 0.000 0.976 123 T CB 1.326 70.314 68.868 0.199 0.000 0.970 123 T HN 1.060 nan 8.240 nan 0.000 0.438 124 A N 5.103 128.015 122.820 0.153 0.000 2.332 124 A HA 0.748 5.069 4.320 0.000 0.000 0.258 124 A C -2.195 175.381 177.584 -0.013 0.000 1.087 124 A CA -1.331 50.753 52.037 0.079 0.000 0.802 124 A CB -0.106 18.954 19.000 0.101 0.000 1.042 124 A HN 0.550 nan 8.150 nan 0.000 0.489 125 P HA 0.305 nan 4.420 nan 0.000 0.279 125 P C -0.652 176.588 177.300 -0.099 0.000 1.252 125 P CA -0.302 62.767 63.100 -0.050 0.000 0.811 125 P CB 1.295 32.927 31.700 -0.113 0.000 1.035 126 S N 0.224 115.837 115.700 -0.144 0.000 2.489 126 S HA 0.409 4.879 4.470 0.000 0.000 0.291 126 S C -0.151 174.129 174.600 -0.532 0.000 1.151 126 S CA -0.593 57.399 58.200 -0.346 0.000 1.082 126 S CB 0.851 63.814 63.200 -0.394 0.000 1.019 126 S HN 0.207 nan 8.310 nan 0.000 0.492 127 V N 4.318 123.899 119.914 -0.555 0.000 2.378 127 V HA 0.428 4.548 4.120 0.000 0.000 0.288 127 V C -1.362 174.482 176.094 -0.417 0.000 1.016 127 V CA -0.646 61.414 62.300 -0.401 0.000 0.840 127 V CB 0.387 32.084 31.823 -0.211 0.000 0.994 127 V HN 0.772 nan 8.190 nan 0.000 0.431 128 Y N 6.059 126.381 120.300 0.035 0.000 2.446 128 Y HA 0.616 5.167 4.550 0.000 0.000 0.338 128 Y C -2.102 173.835 175.900 0.061 0.000 1.055 128 Y CA -3.113 55.014 58.100 0.045 0.000 1.101 128 Y CB 1.658 40.146 38.460 0.045 0.000 1.221 128 Y HN 0.399 nan 8.280 nan 0.000 0.460 129 P HA 0.288 nan 4.420 nan 0.000 0.281 129 P C -1.080 176.321 177.300 0.168 0.000 1.249 129 P CA -0.276 62.938 63.100 0.190 0.000 0.810 129 P CB 1.560 33.367 31.700 0.179 0.000 1.008 130 L N 1.787 123.100 121.223 0.150 0.000 2.318 130 L HA 0.665 5.005 4.340 0.000 0.000 0.277 130 L C 0.096 177.001 176.870 0.058 0.000 1.008 130 L CA -0.508 54.393 54.840 0.101 0.000 0.846 130 L CB 1.318 43.437 42.059 0.101 0.000 1.220 130 L HN 0.437 nan 8.230 nan 0.000 0.423 131 A N 4.410 127.268 122.820 0.063 0.000 2.435 131 A HA 0.897 5.217 4.320 0.000 0.000 0.304 131 A C -2.664 174.959 177.584 0.066 0.000 1.064 131 A CA -1.463 50.609 52.037 0.058 0.000 0.727 131 A CB 1.223 20.338 19.000 0.191 0.000 1.284 131 A HN 0.428 nan 8.150 nan 0.000 0.415 132 P HA 0.183 nan 4.420 nan 0.000 0.265 132 P C 1.161 178.514 177.300 0.089 0.000 1.193 132 P CA 0.634 63.774 63.100 0.065 0.000 0.765 132 P CB 0.869 32.616 31.700 0.079 0.000 0.823 133 G N 1.474 110.310 108.800 0.059 0.000 2.414 133 G HA2 -0.000 3.960 3.960 0.000 0.000 0.215 133 G HA3 -0.000 3.960 3.960 0.000 0.000 0.215 133 G C 0.432 175.367 174.900 0.058 0.000 1.188 133 G CA 1.212 46.344 45.100 0.053 0.000 0.783 133 G HN 0.654 nan 8.290 nan 0.000 0.537 134 T N -3.319 111.266 114.554 0.053 0.000 2.654 134 T HA 0.458 4.808 4.350 0.000 0.000 0.303 134 T C -0.862 173.866 174.700 0.047 0.000 1.656 134 T CA 0.744 62.875 62.100 0.052 0.000 0.971 134 T CB 0.432 69.323 68.868 0.037 0.000 1.811 134 T HN 1.713 nan 8.240 nan 0.000 0.483 135 A N 0.882 123.727 122.820 0.042 0.000 2.917 135 A HA -0.090 4.231 4.320 0.000 0.000 0.286 135 A C -0.141 177.470 177.584 0.045 0.000 1.435 135 A CA 0.730 52.788 52.037 0.036 0.000 0.737 135 A CB -2.185 16.831 19.000 0.027 0.000 1.049 135 A HN 1.205 nan 8.150 nan 0.000 0.483 136 L N -0.171 121.088 121.223 0.059 0.000 2.512 136 L HA 0.645 4.985 4.340 0.000 0.000 0.247 136 L C 0.807 177.713 176.870 0.060 0.000 1.204 136 L CA 0.956 55.841 54.840 0.076 0.000 1.153 136 L CB -0.517 41.616 42.059 0.123 0.000 1.415 136 L HN 0.387 nan 8.230 nan 0.000 0.406 137 K N -0.468 119.959 120.400 0.044 0.000 2.582 137 K HA 0.085 4.405 4.320 0.000 0.000 0.191 137 K C 0.990 177.606 176.600 0.027 0.000 1.593 137 K CA 0.770 57.078 56.287 0.034 0.000 1.040 137 K CB 0.681 33.197 32.500 0.027 0.000 1.374 137 K HN 0.495 nan 8.250 nan 0.000 0.608 138 S N 0.523 116.239 115.700 0.027 0.000 2.597 138 S HA 0.206 4.676 4.470 0.000 0.000 0.224 138 S C 0.229 174.840 174.600 0.019 0.000 0.955 138 S CA -0.348 57.864 58.200 0.020 0.000 0.933 138 S CB -0.027 63.183 63.200 0.018 0.000 0.788 138 S HN 0.147 nan 8.310 nan 0.000 0.488 139 N N 0.622 119.336 118.700 0.022 0.000 2.446 139 N HA 0.139 4.879 4.740 0.000 0.000 0.272 139 N C 0.331 175.854 175.510 0.021 0.000 1.127 139 N CA 0.303 53.364 53.050 0.018 0.000 0.896 139 N CB 2.191 40.687 38.487 0.014 0.000 1.658 139 N HN 0.142 nan 8.380 nan 0.000 0.483 140 S N 1.096 116.805 115.700 0.015 0.000 2.453 140 S HA 0.095 4.565 4.470 0.000 0.000 0.231 140 S C 0.814 175.423 174.600 0.014 0.000 1.005 140 S CA 0.519 58.728 58.200 0.016 0.000 0.949 140 S CB 0.087 63.293 63.200 0.010 0.000 0.774 140 S HN 0.477 nan 8.310 nan 0.000 0.510 141 M N 1.223 120.827 119.600 0.006 0.000 2.664 141 M HA 0.653 5.133 4.480 0.000 0.000 0.314 141 M C -0.821 175.471 176.300 -0.014 0.000 1.200 141 M CA -1.046 54.249 55.300 -0.008 0.000 0.916 141 M CB 1.699 34.286 32.600 -0.021 0.000 1.717 141 M HN 0.039 nan 8.290 nan 0.000 0.470 142 V N 0.956 120.842 119.914 -0.046 0.000 2.760 142 V HA 0.658 4.778 4.120 0.000 0.000 0.309 142 V C -1.010 174.981 176.094 -0.172 0.000 1.077 142 V CA -0.156 62.094 62.300 -0.084 0.000 0.910 142 V CB 2.399 34.188 31.823 -0.057 0.000 1.008 142 V HN 0.940 nan 8.190 nan 0.000 0.424 143 T N 8.053 122.505 114.554 -0.169 0.000 2.771 143 T HA 0.685 5.036 4.350 0.000 0.000 0.281 143 T C -0.389 174.156 174.700 -0.258 0.000 0.982 143 T CA -0.138 61.847 62.100 -0.191 0.000 0.978 143 T CB 0.915 69.729 68.868 -0.090 0.000 0.930 143 T HN 0.554 nan 8.240 nan 0.000 0.447 144 L N 1.669 122.685 121.223 -0.345 0.000 2.256 144 L HA 0.989 5.329 4.340 0.000 0.000 0.261 144 L C 0.637 177.400 176.870 -0.180 0.000 1.022 144 L CA -0.958 53.682 54.840 -0.333 0.000 0.828 144 L CB 2.178 43.913 42.059 -0.539 0.000 1.374 144 L HN 0.828 nan 8.230 nan 0.000 0.436 145 G N -1.045 107.788 108.800 0.055 0.000 2.488 145 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 145 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 145 G C -2.314 172.842 174.900 0.427 0.000 1.339 145 G CA -0.355 44.943 45.100 0.330 0.000 0.803 145 G HN 0.592 nan 8.290 nan 0.000 0.482 146 c N -0.575 118.257 118.600 0.386 0.000 2.609 146 c HA 0.717 5.287 4.570 0.000 0.000 0.313 146 c C -0.653 173.543 174.090 0.176 0.000 1.175 146 c CA -0.572 55.880 56.329 0.204 0.000 1.434 146 c CB 0.903 43.432 42.510 0.031 0.000 2.005 146 c HN 0.833 nan 8.230 nan 0.000 0.471 147 L N 4.289 125.608 121.223 0.160 0.000 2.280 147 L HA 0.729 5.069 4.340 0.000 0.000 0.287 147 L C -0.700 176.238 176.870 0.113 0.000 1.023 147 L CA 0.150 55.091 54.840 0.169 0.000 0.819 147 L CB 1.173 43.367 42.059 0.226 0.000 1.212 147 L HN 0.506 nan 8.230 nan 0.000 0.420 148 V N 5.666 125.645 119.914 0.109 0.000 2.294 148 V HA 0.428 4.548 4.120 0.000 0.000 0.272 148 V C 0.041 176.245 176.094 0.183 0.000 1.027 148 V CA -0.615 61.726 62.300 0.069 0.000 0.823 148 V CB 0.708 32.553 31.823 0.037 0.000 1.030 148 V HN 0.758 nan 8.190 nan 0.000 0.457 149 K N 3.182 123.656 120.400 0.123 0.000 2.221 149 K HA 0.642 4.962 4.320 0.000 0.000 0.258 149 K C 0.749 177.432 176.600 0.138 0.000 0.944 149 K CA 0.174 56.558 56.287 0.161 0.000 0.823 149 K CB 1.580 34.209 32.500 0.214 0.000 1.113 149 K HN 0.882 nan 8.250 nan 0.000 0.431 150 G N 3.192 112.049 108.800 0.093 0.000 2.256 150 G HA2 -0.271 3.689 3.960 0.000 0.000 0.272 150 G HA3 -0.271 3.689 3.960 0.000 0.000 0.272 150 G C -0.683 174.267 174.900 0.084 0.000 1.076 150 G CA 0.858 45.988 45.100 0.050 0.000 0.882 150 G HN 0.652 nan 8.290 nan 0.000 0.497 151 Y N -2.150 118.179 120.300 0.048 0.000 2.568 151 Y HA 0.898 5.449 4.550 0.001 0.000 0.327 151 Y C -0.352 175.714 175.900 0.276 0.000 1.163 151 Y CA -3.011 55.081 58.100 -0.013 0.000 1.219 151 Y CB 1.409 39.640 38.460 -0.381 0.000 1.308 151 Y HN 0.555 nan 8.280 nan 0.000 0.503 152 F N 2.339 122.463 119.950 0.290 0.000 2.652 152 F HA 0.535 5.062 4.527 0.000 0.000 0.320 152 F C -3.141 172.933 175.800 0.457 0.000 1.115 152 F CA -1.965 56.254 58.000 0.365 0.000 1.053 152 F CB 1.976 41.086 39.000 0.183 0.000 1.297 152 F HN 0.467 nan 8.300 nan 0.000 0.471 153 P HA 0.263 nan 4.420 nan 0.000 0.310 153 P C -0.905 176.367 177.300 -0.046 0.000 1.309 153 P CA -0.255 62.334 63.100 -0.850 0.000 0.769 153 P CB 1.255 32.373 31.700 -0.971 0.000 1.327 154 E N 0.192 120.255 120.200 -0.228 0.000 2.392 154 E HA 0.226 4.576 4.350 0.000 0.000 0.256 154 E C -1.721 174.831 176.600 -0.080 0.000 1.145 154 E CA -0.923 55.386 56.400 -0.152 0.000 0.929 154 E CB -0.128 29.338 29.700 -0.389 0.000 0.998 154 E HN 0.443 nan 8.360 nan 0.000 0.442 155 P HA 0.352 nan 4.420 nan 0.000 0.309 155 P C -0.917 176.359 177.300 -0.040 0.000 1.302 155 P CA -0.549 62.535 63.100 -0.028 0.000 0.835 155 P CB 1.349 33.021 31.700 -0.046 0.000 1.324 156 V N -3.857 115.975 119.914 -0.136 0.000 3.040 156 V HA 0.872 4.992 4.120 0.000 0.000 0.312 156 V C -0.455 175.558 176.094 -0.134 0.000 1.115 156 V CA -0.777 61.387 62.300 -0.227 0.000 0.998 156 V CB 1.232 32.733 31.823 -0.536 0.000 1.042 156 V HN 0.790 nan 8.190 nan 0.000 0.433 157 T N -0.396 114.084 114.554 -0.123 0.000 2.841 157 T HA 0.830 5.181 4.350 0.000 0.000 0.283 157 T C -0.793 173.838 174.700 -0.114 0.000 1.000 157 T CA -0.715 61.331 62.100 -0.091 0.000 0.977 157 T CB 1.555 70.379 68.868 -0.073 0.000 0.979 157 T HN 0.936 nan 8.240 nan 0.000 0.446 158 V N 3.056 122.911 119.914 -0.099 0.000 2.588 158 V HA 0.796 4.916 4.120 0.000 0.000 0.304 158 V C 0.333 176.334 176.094 -0.155 0.000 1.042 158 V CA -0.686 61.517 62.300 -0.162 0.000 0.877 158 V CB 1.781 33.520 31.823 -0.140 0.000 0.996 158 V HN 1.306 nan 8.190 nan 0.000 0.425 159 T N -0.003 114.402 114.554 -0.249 0.000 2.916 159 T HA 0.740 5.090 4.350 0.000 0.000 0.292 159 T C -1.418 173.071 174.700 -0.352 0.000 1.064 159 T CA -0.737 61.269 62.100 -0.156 0.000 1.011 159 T CB 1.921 70.746 68.868 -0.072 0.000 1.152 159 T HN 0.448 nan 8.240 nan 0.000 0.510 160 W N 0.843 122.132 121.300 -0.018 0.000 2.587 160 W HA 0.543 5.203 4.660 0.000 0.000 0.324 160 W C -0.075 176.440 176.519 -0.007 0.000 1.040 160 W CA -0.377 56.960 57.345 -0.013 0.000 1.222 160 W CB 0.982 30.428 29.460 -0.022 0.000 1.381 160 W HN 0.802 nan 8.180 nan 0.000 0.483 161 N N 2.044 120.866 118.700 0.204 0.000 2.714 161 N HA -0.240 4.500 4.740 0.000 0.000 0.252 161 N C 0.161 175.714 175.510 0.071 0.000 1.014 161 N CA 1.644 54.773 53.050 0.131 0.000 0.735 161 N CB -1.653 36.925 38.487 0.152 0.000 0.924 161 N HN 0.537 nan 8.380 nan 0.000 0.540 162 S N -2.931 112.786 115.700 0.028 0.000 3.521 162 S HA -0.157 4.313 4.470 0.000 0.000 0.328 162 S C 1.419 176.028 174.600 0.015 0.000 1.165 162 S CA 1.785 59.988 58.200 0.005 0.000 0.941 162 S CB -1.543 61.662 63.200 0.008 0.000 0.951 162 S HN 1.659 nan 8.310 nan 0.000 0.539 163 G N -0.318 108.503 108.800 0.035 0.000 2.217 163 G HA2 -0.141 3.820 3.960 0.000 0.000 0.246 163 G HA3 -0.141 3.820 3.960 0.000 0.000 0.246 163 G C 0.860 175.789 174.900 0.047 0.000 0.990 163 G CA 0.852 45.974 45.100 0.038 0.000 0.627 163 G HN 1.724 nan 8.290 nan 0.000 0.522 164 A N -0.852 121.999 122.820 0.052 0.000 2.119 164 A HA 0.568 4.889 4.320 0.000 0.000 0.217 164 A C 1.110 178.724 177.584 0.050 0.000 1.153 164 A CA 1.657 53.721 52.037 0.044 0.000 0.692 164 A CB 0.054 19.079 19.000 0.041 0.000 0.799 164 A HN 1.261 nan 8.150 nan 0.000 0.458 165 L N 0.527 121.797 121.223 0.079 0.000 2.318 165 L HA 0.478 4.818 4.340 0.000 0.000 0.277 165 L C 0.796 177.708 176.870 0.069 0.000 1.008 165 L CA 0.632 55.511 54.840 0.065 0.000 0.846 165 L CB 1.520 43.632 42.059 0.089 0.000 1.220 165 L HN 0.161 nan 8.230 nan 0.000 0.423 166 S N 0.674 116.384 115.700 0.016 0.000 2.628 166 S HA 0.196 4.666 4.470 0.000 0.000 0.246 166 S C 0.714 175.278 174.600 -0.059 0.000 1.062 166 S CA 0.141 58.342 58.200 0.001 0.000 1.028 166 S CB 0.015 63.218 63.200 0.005 0.000 0.985 166 S HN 0.542 nan 8.310 nan 0.000 0.551 167 S N 1.142 116.800 115.700 -0.070 0.000 2.548 167 S HA 0.487 4.957 4.470 0.000 0.000 0.277 167 S C 1.307 175.813 174.600 -0.156 0.000 1.315 167 S CA 0.718 58.859 58.200 -0.099 0.000 1.050 167 S CB 0.040 63.197 63.200 -0.071 0.000 0.918 167 S HN 1.636 nan 8.310 nan 0.000 0.497 168 G N 2.591 111.272 108.800 -0.199 0.000 2.153 168 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 168 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 168 G C -0.002 174.677 174.900 -0.369 0.000 0.994 168 G CA 0.235 45.180 45.100 -0.258 0.000 0.698 168 G HN 0.960 nan 8.290 nan 0.000 0.521 169 V N 1.703 121.389 119.914 -0.380 0.000 2.481 169 V HA 0.607 4.727 4.120 0.000 0.000 0.286 169 V C 0.053 175.867 176.094 -0.467 0.000 1.042 169 V CA -0.785 61.307 62.300 -0.347 0.000 0.928 169 V CB 1.645 33.387 31.823 -0.135 0.000 0.986 169 V HN 0.354 nan 8.190 nan 0.000 0.462 170 H N 1.985 120.977 119.070 -0.131 0.000 2.823 170 H HA 0.398 4.955 4.556 0.000 0.000 0.332 170 H C -0.617 174.536 175.328 -0.290 0.000 0.980 170 H CA -0.380 55.485 56.048 -0.305 0.000 1.286 170 H CB 2.003 31.482 29.762 -0.471 0.000 1.541 170 H HN 0.544 nan 8.280 nan 0.000 0.521 171 T N 5.146 119.619 114.554 -0.134 0.000 2.772 171 T HA 0.322 4.672 4.350 0.000 0.000 0.288 171 T C 0.166 174.799 174.700 -0.111 0.000 0.994 171 T CA -0.492 61.610 62.100 0.003 0.000 0.951 171 T CB 0.070 68.982 68.868 0.074 0.000 0.933 171 T HN 0.163 nan 8.240 nan 0.000 0.447 172 F N 3.454 123.481 119.950 0.127 0.000 2.371 172 F HA 0.427 4.954 4.527 0.000 0.000 0.329 172 F C -1.732 174.130 175.800 0.103 0.000 1.107 172 F CA -2.557 55.504 58.000 0.101 0.000 1.137 172 F CB -0.039 39.013 39.000 0.087 0.000 1.214 172 F HN 0.320 nan 8.300 nan 0.000 0.536 173 P HA 0.143 nan 4.420 nan 0.000 0.265 173 P C -0.828 176.607 177.300 0.225 0.000 1.193 173 P CA -0.152 63.074 63.100 0.210 0.000 0.765 173 P CB 0.464 32.278 31.700 0.189 0.000 0.823 174 A N 2.934 125.877 122.820 0.205 0.000 2.425 174 A HA 0.442 4.762 4.320 0.000 0.000 0.242 174 A C 0.145 177.869 177.584 0.233 0.000 1.077 174 A CA -0.162 52.012 52.037 0.228 0.000 0.781 174 A CB -0.062 19.068 19.000 0.217 0.000 1.020 174 A HN 0.465 nan 8.150 nan 0.000 0.494 175 V N 0.148 120.186 119.914 0.208 0.000 2.628 175 V HA 0.759 4.879 4.120 0.000 0.000 0.306 175 V C -0.527 175.619 176.094 0.087 0.000 1.045 175 V CA -1.001 61.387 62.300 0.148 0.000 0.905 175 V CB 1.305 33.177 31.823 0.081 0.000 0.997 175 V HN 0.921 nan 8.190 nan 0.000 0.436 176 L N 3.416 124.627 121.223 -0.020 0.000 2.295 176 L HA 0.743 5.083 4.340 0.000 0.000 0.285 176 L C -0.360 176.397 176.870 -0.188 0.000 1.035 176 L CA 0.202 54.869 54.840 -0.288 0.000 0.806 176 L CB 1.329 43.157 42.059 -0.385 0.000 1.214 176 L HN 1.068 nan 8.230 nan 0.000 0.426 177 Q N 3.171 122.841 119.800 -0.216 0.000 2.281 177 Q HA 0.368 4.708 4.340 0.000 0.000 0.263 177 Q C -0.481 175.426 176.000 -0.156 0.000 0.989 177 Q CA -0.286 55.433 55.803 -0.140 0.000 0.852 177 Q CB 1.697 30.383 28.738 -0.086 0.000 1.337 177 Q HN 0.757 nan 8.270 nan 0.000 0.418 178 S N 2.651 118.271 115.700 -0.134 0.000 3.581 178 S HA -0.240 4.230 4.470 0.000 0.000 0.354 178 S C 0.853 175.342 174.600 -0.185 0.000 1.059 178 S CA 1.411 59.532 58.200 -0.132 0.000 1.060 178 S CB -1.705 61.437 63.200 -0.097 0.000 0.908 178 S HN 1.535 nan 8.310 nan 0.000 0.475 179 G N -1.034 107.617 108.800 -0.249 0.000 2.184 179 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 179 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 179 G C -0.086 174.582 174.900 -0.387 0.000 0.975 179 G CA 0.541 45.426 45.100 -0.357 0.000 0.642 179 G HN 0.731 nan 8.290 nan 0.000 0.536 180 L N -0.733 120.300 121.223 -0.315 0.000 2.354 180 L HA 0.697 5.037 4.340 0.000 0.000 0.269 180 L C -0.094 176.545 176.870 -0.384 0.000 1.005 180 L CA -1.504 53.188 54.840 -0.247 0.000 0.819 180 L CB 1.531 43.517 42.059 -0.122 0.000 1.311 180 L HN 0.043 nan 8.230 nan 0.000 0.423 181 Y N 0.133 120.221 120.300 -0.353 0.000 2.376 181 Y HA 0.586 5.136 4.550 0.000 0.000 0.325 181 Y C 0.313 175.921 175.900 -0.487 0.000 1.199 181 Y CA -0.362 57.428 58.100 -0.517 0.000 1.206 181 Y CB 2.125 40.023 38.460 -0.938 0.000 1.229 181 Y HN 0.393 nan 8.280 nan 0.000 0.480 182 T N 3.919 118.469 114.554 -0.008 0.000 2.993 182 T HA 0.630 4.980 4.350 0.000 0.000 0.312 182 T C -1.634 173.189 174.700 0.205 0.000 1.115 182 T CA -0.704 61.468 62.100 0.120 0.000 1.027 182 T CB 1.228 70.147 68.868 0.085 0.000 1.116 182 T HN 0.480 nan 8.240 nan 0.000 0.464 183 L N 0.211 121.595 121.223 0.268 0.000 2.479 183 L HA 1.021 5.361 4.340 0.000 0.000 0.255 183 L C -0.311 176.689 176.870 0.216 0.000 1.026 183 L CA -0.804 54.184 54.840 0.246 0.000 0.842 183 L CB 1.341 43.570 42.059 0.283 0.000 1.444 183 L HN 0.697 nan 8.230 nan 0.000 0.409 184 T N -1.784 112.916 114.554 0.243 0.000 2.924 184 T HA 0.847 5.197 4.350 0.000 0.000 0.291 184 T C -0.410 174.551 174.700 0.435 0.000 1.045 184 T CA -0.542 61.714 62.100 0.261 0.000 1.015 184 T CB 1.530 70.480 68.868 0.135 0.000 1.103 184 T HN 0.974 nan 8.240 nan 0.000 0.496 185 S N 0.614 116.568 115.700 0.423 0.000 2.575 185 S HA 0.717 5.187 4.470 0.000 0.000 0.278 185 S C -0.768 174.163 174.600 0.552 0.000 1.139 185 S CA -0.599 57.897 58.200 0.494 0.000 0.954 185 S CB 1.058 64.521 63.200 0.438 0.000 1.054 185 S HN 1.269 nan 8.310 nan 0.000 0.483 186 S N 2.561 118.506 115.700 0.408 0.000 2.638 186 S HA 0.898 5.368 4.470 0.000 0.000 0.302 186 S C -0.938 173.497 174.600 -0.275 0.000 1.096 186 S CA -0.789 57.490 58.200 0.131 0.000 0.953 186 S CB 1.624 64.942 63.200 0.198 0.000 1.107 186 S HN 1.137 nan 8.310 nan 0.000 0.503 187 V N 0.881 120.422 119.914 -0.622 0.000 2.808 187 V HA 0.705 4.825 4.120 0.000 0.000 0.308 187 V C -1.243 174.566 176.094 -0.476 0.000 1.099 187 V CA -0.161 61.691 62.300 -0.747 0.000 0.920 187 V CB 2.254 33.260 31.823 -1.362 0.000 1.014 187 V HN 1.139 nan 8.190 nan 0.000 0.425 188 T N 6.062 120.422 114.554 -0.323 0.000 2.779 188 T HA 0.700 5.050 4.350 0.000 0.000 0.280 188 T C -0.467 174.118 174.700 -0.193 0.000 0.987 188 T CA -0.255 61.714 62.100 -0.218 0.000 0.966 188 T CB 1.257 70.052 68.868 -0.122 0.000 0.933 188 T HN 1.140 nan 8.240 nan 0.000 0.442 189 V N 1.446 121.259 119.914 -0.169 0.000 3.102 189 V HA 0.802 4.923 4.120 0.000 0.000 0.312 189 V C -3.131 172.933 176.094 -0.049 0.000 1.135 189 V CA -3.497 58.740 62.300 -0.104 0.000 1.022 189 V CB 1.717 33.483 31.823 -0.096 0.000 1.056 189 V HN 0.445 nan 8.190 nan 0.000 0.436 190 P HA 0.179 nan 4.420 nan 0.000 0.267 190 P C 0.955 178.284 177.300 0.048 0.000 1.205 190 P CA 0.491 63.599 63.100 0.013 0.000 0.765 190 P CB 0.918 32.628 31.700 0.017 0.000 0.828 191 S N 1.397 117.130 115.700 0.055 0.000 2.442 191 S HA -0.163 4.307 4.470 0.000 0.000 0.236 191 S C 1.674 176.347 174.600 0.122 0.000 1.007 191 S CA 1.364 59.629 58.200 0.108 0.000 0.965 191 S CB -1.181 62.074 63.200 0.092 0.000 0.773 191 S HN 0.509 nan 8.310 nan 0.000 0.504 192 S N 1.654 117.401 115.700 0.078 0.000 2.555 192 S HA -0.050 4.420 4.470 0.000 0.000 0.230 192 S C 1.679 176.322 174.600 0.072 0.000 0.978 192 S CA 0.892 59.129 58.200 0.062 0.000 0.934 192 S CB -0.997 62.226 63.200 0.039 0.000 0.766 192 S HN 0.798 nan 8.310 nan 0.000 0.533 193 T N -3.831 110.785 114.554 0.103 0.000 3.086 193 T HA 0.252 4.602 4.350 0.000 0.000 0.250 193 T C -0.330 174.488 174.700 0.197 0.000 1.074 193 T CA -0.660 61.508 62.100 0.113 0.000 0.988 193 T CB -0.372 68.551 68.868 0.091 0.000 0.988 193 T HN 0.565 nan 8.240 nan 0.000 0.530 194 W N 2.615 123.916 121.300 0.002 0.000 2.883 194 W HA 0.571 5.231 4.660 0.000 0.000 0.335 194 W C -2.422 174.103 176.519 0.010 0.000 1.083 194 W CA -2.332 55.018 57.345 0.008 0.000 1.233 194 W CB 2.129 31.591 29.460 0.004 0.000 1.412 194 W HN -0.214 nan 8.180 nan 0.000 0.490 195 P HA -0.022 nan 4.420 nan 0.000 0.257 195 P C 1.100 178.249 177.300 -0.253 0.000 1.281 195 P CA 0.872 63.478 63.100 -0.823 0.000 0.826 195 P CB 0.209 31.290 31.700 -1.031 0.000 1.237 196 S N -0.225 115.406 115.700 -0.116 0.000 2.370 196 S HA -0.160 4.311 4.470 0.000 0.000 0.226 196 S C 1.071 175.677 174.600 0.010 0.000 1.033 196 S CA 0.729 58.902 58.200 -0.045 0.000 1.011 196 S CB -0.898 62.290 63.200 -0.020 0.000 0.852 196 S HN 0.310 nan 8.310 nan 0.000 0.457 197 Q N 2.429 122.269 119.800 0.065 0.000 2.314 197 Q HA 0.390 4.730 4.340 0.000 0.000 0.259 197 Q C -0.225 175.878 176.000 0.171 0.000 0.951 197 Q CA -0.427 55.436 55.803 0.099 0.000 0.909 197 Q CB 1.602 30.399 28.738 0.099 0.000 1.236 197 Q HN 0.559 nan 8.270 nan 0.000 0.444 198 T N -1.266 113.377 114.554 0.148 0.000 2.903 198 T HA 0.306 4.656 4.350 0.000 0.000 0.314 198 T C 0.087 174.937 174.700 0.251 0.000 1.078 198 T CA -0.554 61.667 62.100 0.202 0.000 1.114 198 T CB 0.592 69.544 68.868 0.140 0.000 0.987 198 T HN 0.274 nan 8.240 nan 0.000 0.548 199 V N 2.781 122.885 119.914 0.318 0.000 2.524 199 V HA 0.558 4.679 4.120 0.000 0.000 0.297 199 V C -0.216 176.093 176.094 0.359 0.000 1.035 199 V CA -0.725 61.758 62.300 0.305 0.000 0.867 199 V CB 2.033 33.962 31.823 0.177 0.000 1.004 199 V HN 1.218 nan 8.190 nan 0.000 0.426 200 T N 3.397 118.165 114.554 0.357 0.000 2.921 200 T HA 0.397 4.747 4.350 0.000 0.000 0.297 200 T C -0.296 174.379 174.700 -0.042 0.000 1.013 200 T CA -0.498 61.710 62.100 0.180 0.000 0.990 200 T CB 1.387 70.308 68.868 0.089 0.000 1.023 200 T HN 0.943 nan 8.240 nan 0.000 0.447 201 c N 3.023 121.365 118.600 -0.430 0.000 2.365 201 c HA 0.739 5.309 4.570 0.000 0.000 0.351 201 c C -0.110 173.686 174.090 -0.491 0.000 1.240 201 c CA -1.037 54.686 56.329 -1.010 0.000 2.062 201 c CB -0.180 41.499 42.510 -1.385 0.000 2.387 201 c HN 0.781 nan 8.230 nan 0.000 0.537 202 N N 2.421 120.852 118.700 -0.448 0.000 2.443 202 N HA 0.483 5.223 4.740 0.000 0.000 0.269 202 N C -1.198 174.163 175.510 -0.249 0.000 0.985 202 N CA -0.242 52.656 53.050 -0.254 0.000 0.921 202 N CB 1.979 40.362 38.487 -0.174 0.000 1.195 202 N HN 0.643 nan 8.380 nan 0.000 0.492 203 V N 1.128 120.920 119.914 -0.203 0.000 2.417 203 V HA 0.717 4.837 4.120 0.000 0.000 0.291 203 V C -0.043 175.970 176.094 -0.135 0.000 1.024 203 V CA -0.796 61.394 62.300 -0.185 0.000 0.861 203 V CB 1.326 33.034 31.823 -0.192 0.000 0.985 203 V HN 0.761 nan 8.190 nan 0.000 0.436 204 A N 3.303 126.049 122.820 -0.124 0.000 2.343 204 A HA 0.676 4.996 4.320 0.000 0.000 0.316 204 A C -0.665 176.882 177.584 -0.061 0.000 1.104 204 A CA -0.503 51.484 52.037 -0.083 0.000 0.768 204 A CB 0.820 19.774 19.000 -0.077 0.000 1.213 204 A HN 0.984 nan 8.150 nan 0.000 0.456 205 H N 5.519 124.493 119.070 -0.160 0.000 2.736 205 H HA 0.265 4.821 4.556 0.000 0.000 0.271 205 H C -2.013 173.253 175.328 -0.103 0.000 1.184 205 H CA -2.035 53.909 56.048 -0.174 0.000 1.378 205 H CB 1.650 31.309 29.762 -0.172 0.000 1.428 205 H HN 0.485 nan 8.280 nan 0.000 0.500 206 P HA -0.182 nan 4.420 nan 0.000 0.216 206 P C 1.360 178.493 177.300 -0.278 0.000 1.150 206 P CA 1.442 64.420 63.100 -0.202 0.000 0.843 206 P CB 0.237 31.851 31.700 -0.144 0.000 0.787 207 A N 0.779 123.299 122.820 -0.500 0.000 1.978 207 A HA -0.142 4.179 4.320 0.000 0.000 0.220 207 A C 2.199 179.625 177.584 -0.263 0.000 1.170 207 A CA 2.299 54.097 52.037 -0.399 0.000 0.636 207 A CB -1.302 17.420 19.000 -0.465 0.000 0.810 207 A HN 0.432 nan 8.150 nan 0.000 0.448 208 S N -2.281 113.251 115.700 -0.280 0.000 2.557 208 S HA 0.304 4.774 4.470 0.000 0.000 0.223 208 S C 0.545 175.138 174.600 -0.012 0.000 0.969 208 S CA 0.651 58.842 58.200 -0.014 0.000 0.927 208 S CB -0.226 63.099 63.200 0.209 0.000 0.806 208 S HN 0.611 nan 8.310 nan 0.000 0.489 209 S N 1.892 117.552 115.700 -0.066 0.000 3.549 209 S HA -0.140 4.330 4.470 0.000 0.000 0.366 209 S C 0.411 175.003 174.600 -0.014 0.000 1.012 209 S CA 1.021 59.196 58.200 -0.041 0.000 1.141 209 S CB -2.283 60.900 63.200 -0.029 0.000 0.910 209 S HN 1.097 nan 8.310 nan 0.000 0.471 210 T N -0.883 113.675 114.554 0.006 0.000 2.859 210 T HA 0.705 5.055 4.350 0.000 0.000 0.281 210 T C -0.649 174.044 174.700 -0.013 0.000 1.005 210 T CA -0.813 61.294 62.100 0.012 0.000 1.025 210 T CB 1.846 70.741 68.868 0.044 0.000 0.977 210 T HN 0.236 nan 8.240 nan 0.000 0.458 211 K N 2.020 122.403 120.400 -0.027 0.000 2.541 211 K HA 0.654 4.974 4.320 0.000 0.000 0.250 211 K C -1.578 174.990 176.600 -0.052 0.000 0.950 211 K CA -0.849 55.410 56.287 -0.046 0.000 0.805 211 K CB 2.603 35.078 32.500 -0.042 0.000 1.166 211 K HN 0.482 nan 8.250 nan 0.000 0.430 212 V N 2.106 121.976 119.914 -0.075 0.000 2.925 212 V HA 0.357 4.478 4.120 0.000 0.000 0.311 212 V C -1.075 174.961 176.094 -0.096 0.000 1.104 212 V CA -0.952 61.301 62.300 -0.077 0.000 0.954 212 V CB 2.408 34.178 31.823 -0.087 0.000 1.022 212 V HN 0.710 nan 8.190 nan 0.000 0.427 213 D N 2.695 123.049 120.400 -0.076 0.000 2.350 213 D HA 0.570 5.210 4.640 0.000 0.000 0.245 213 D C -0.715 175.548 176.300 -0.063 0.000 1.036 213 D CA -0.606 53.345 54.000 -0.082 0.000 0.848 213 D CB 2.548 43.318 40.800 -0.050 0.000 1.307 213 D HN 0.390 nan 8.370 nan 0.000 0.469 214 K N 1.586 121.942 120.400 -0.072 0.000 2.604 214 K HA 0.186 4.506 4.320 0.000 0.000 0.247 214 K C -0.861 175.759 176.600 0.034 0.000 0.956 214 K CA -0.658 55.617 56.287 -0.019 0.000 0.896 214 K CB 1.002 33.483 32.500 -0.031 0.000 1.131 214 K HN 0.165 nan 8.250 nan 0.000 0.440 215 K N 5.516 125.961 120.400 0.075 0.000 2.322 215 K HA 0.215 4.535 4.320 0.000 0.000 0.283 215 K C -0.347 176.370 176.600 0.195 0.000 1.042 215 K CA -0.523 55.845 56.287 0.136 0.000 0.958 215 K CB 0.492 33.062 32.500 0.116 0.000 0.984 215 K HN 0.543 nan 8.250 nan 0.000 0.473 216 I N 6.486 127.227 120.570 0.285 0.000 2.312 216 I HA 0.097 4.267 4.170 0.000 0.000 0.291 216 I C 0.281 176.717 176.117 0.531 0.000 1.031 216 I CA -0.479 61.029 61.300 0.347 0.000 1.293 216 I CB 0.428 38.601 38.000 0.288 0.000 1.403 216 I HN 0.368 nan 8.210 nan 0.000 0.484 217 V N 5.566 125.731 119.914 0.417 0.000 2.919 217 V HA 0.724 4.844 4.120 0.000 0.000 0.316 217 V C -2.609 173.686 176.094 0.336 0.000 1.077 217 V CA -2.421 60.067 62.300 0.313 0.000 0.977 217 V CB 1.483 33.379 31.823 0.122 0.000 1.039 217 V HN 0.469 nan 8.190 nan 0.000 0.441 218 P HA 0.298 nan 4.420 nan 0.000 0.267 218 P C -0.216 177.148 177.300 0.107 0.000 1.200 218 P CA -0.022 63.113 63.100 0.057 0.000 0.772 218 P CB 0.378 31.936 31.700 -0.238 0.000 0.855 219 R N 0.000 120.586 120.500 0.144 0.000 2.786 219 R HA 0.000 4.340 4.340 0.000 0.000 0.208 219 R CA 0.000 56.157 56.100 0.096 0.000 0.921 219 R CB 0.000 30.358 30.300 0.097 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535