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 1gu3_1_A DATA FIRST_RESID 8 DATA SEQUENCE TFDDGPEGWV AYGTDGPLDT STGALcVAVP AGSAQYGVGV VLNGVAIEEG DATA SEQUENCE TTYTLRYTAT ASTDVTVRAL VGQNGAPYGT VLDTSPALTS EPRQVTETFT DATA SEQUENCE ASATYPATPA ADDPEGQIAF QLGGFSADAW TLcLDDVALD SE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.492 174.700 -0.346 0.000 1.109 8 T CA 0.000 61.995 62.100 -0.176 0.000 1.349 8 T CB 0.000 68.735 68.868 -0.222 0.000 0.612 9 F N 3.069 123.000 119.950 -0.032 0.000 2.647 9 F HA 0.347 4.873 4.527 -0.001 0.000 0.300 9 F C 1.503 177.293 175.800 -0.017 0.000 1.106 9 F CA -0.894 57.084 58.000 -0.036 0.000 1.313 9 F CB 0.478 39.424 39.000 -0.089 0.000 1.007 9 F HN 0.294 nan 8.300 nan 0.000 0.536 10 D N -0.885 119.577 120.400 0.102 0.000 2.312 10 D HA -0.128 4.511 4.640 -0.001 0.000 0.211 10 D C 0.334 176.674 176.300 0.067 0.000 0.964 10 D CA 0.832 54.876 54.000 0.073 0.000 0.877 10 D CB -0.015 40.808 40.800 0.039 0.000 0.924 10 D HN 0.271 nan 8.370 nan 0.000 0.515 11 D N 0.528 120.972 120.400 0.073 0.000 2.424 11 D HA 0.304 4.943 4.640 -0.001 0.000 0.220 11 D C 1.233 177.596 176.300 0.105 0.000 1.150 11 D CA 0.277 54.320 54.000 0.071 0.000 0.831 11 D CB 1.044 41.876 40.800 0.053 0.000 0.981 11 D HN 0.331 nan 8.370 nan 0.000 0.500 12 G N 1.973 110.865 108.800 0.154 0.000 2.566 12 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.599 12 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.599 12 G C -2.130 172.960 174.900 0.318 0.000 1.292 12 G CA -0.540 44.668 45.100 0.179 0.000 0.922 12 G HN -0.129 nan 8.290 nan 0.000 0.514 13 P HA 0.031 nan 4.420 nan 0.000 0.218 13 P C 0.459 178.050 177.300 0.486 0.000 1.149 13 P CA 1.500 64.841 63.100 0.402 0.000 0.817 13 P CB -0.210 31.638 31.700 0.246 0.000 0.785 14 E N -0.334 120.041 120.200 0.291 0.000 2.160 14 E HA -0.197 4.153 4.350 -0.001 0.000 0.180 14 E C 1.022 177.749 176.600 0.210 0.000 1.452 14 E CA 0.349 56.878 56.400 0.215 0.000 0.683 14 E CB -1.870 27.939 29.700 0.182 0.000 1.072 14 E HN 0.505 nan 8.360 nan 0.000 0.332 15 G N -0.574 108.323 108.800 0.162 0.000 2.424 15 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.207 15 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.207 15 G C -0.052 174.878 174.900 0.049 0.000 1.061 15 G CA -0.273 44.862 45.100 0.059 0.000 0.657 15 G HN 0.273 nan 8.290 nan 0.000 0.508 16 W N 1.722 123.104 121.300 0.135 0.000 2.231 16 W HA 0.434 5.094 4.660 -0.001 0.000 0.341 16 W C 0.855 177.421 176.519 0.079 0.000 1.298 16 W CA 0.686 58.110 57.345 0.132 0.000 1.266 16 W CB 0.817 30.389 29.460 0.187 0.000 1.172 16 W HN 0.693 nan 8.180 nan 0.000 0.568 17 V N -0.015 120.090 119.914 0.318 0.000 3.130 17 V HA 0.976 5.095 4.120 -0.001 0.000 0.310 17 V C -0.600 175.633 176.094 0.231 0.000 1.158 17 V CA -1.554 60.870 62.300 0.207 0.000 1.029 17 V CB 1.286 33.192 31.823 0.138 0.000 1.057 17 V HN 0.756 nan 8.190 nan 0.000 0.436 18 A N 1.681 124.600 122.820 0.164 0.000 2.430 18 A HA 1.069 5.388 4.320 -0.001 0.000 0.300 18 A C -1.205 176.500 177.584 0.202 0.000 1.124 18 A CA -0.602 51.518 52.037 0.139 0.000 0.766 18 A CB 1.978 20.979 19.000 0.001 0.000 1.328 18 A HN 2.238 nan 8.150 nan 0.000 0.424 19 Y N -2.492 117.817 120.300 0.016 0.000 2.571 19 Y HA 0.604 5.154 4.550 -0.001 0.000 0.341 19 Y C 0.655 176.550 175.900 -0.008 0.000 1.076 19 Y CA -0.824 57.279 58.100 0.005 0.000 1.029 19 Y CB 1.080 39.550 38.460 0.016 0.000 1.308 19 Y HN 2.027 nan 8.280 nan 0.000 0.461 20 G N 0.979 109.795 108.800 0.027 0.000 2.184 20 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.264 20 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.264 20 G C 0.081 174.907 174.900 -0.124 0.000 0.975 20 G CA 0.481 45.546 45.100 -0.059 0.000 0.642 20 G HN 1.305 nan 8.290 nan 0.000 0.536 21 T N -1.561 112.915 114.554 -0.131 0.000 2.849 21 T HA 0.490 4.840 4.350 -0.001 0.000 0.284 21 T C -0.181 174.459 174.700 -0.101 0.000 1.004 21 T CA 0.091 62.102 62.100 -0.148 0.000 1.021 21 T CB 2.174 70.950 68.868 -0.154 0.000 1.013 21 T HN 0.171 nan 8.240 nan 0.000 0.527 22 D N 0.374 120.707 120.400 -0.111 0.000 2.380 22 D HA 0.472 5.111 4.640 -0.001 0.000 0.230 22 D C 0.838 177.095 176.300 -0.073 0.000 1.154 22 D CA 0.889 54.842 54.000 -0.079 0.000 0.859 22 D CB -0.368 40.384 40.800 -0.080 0.000 1.045 22 D HN 1.130 nan 8.370 nan 0.000 0.495 23 G N 4.226 112.995 108.800 -0.053 0.000 2.814 23 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.677 23 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.677 23 G C -2.580 172.289 174.900 -0.052 0.000 1.429 23 G CA -0.573 44.499 45.100 -0.046 0.000 0.868 23 G HN 0.511 nan 8.290 nan 0.000 0.553 24 P HA 0.518 nan 4.420 nan 0.000 0.279 24 P C 0.612 177.873 177.300 -0.065 0.000 1.282 24 P CA -0.523 62.554 63.100 -0.039 0.000 0.788 24 P CB 0.386 32.072 31.700 -0.022 0.000 1.139 25 L N -2.025 119.157 121.223 -0.067 0.000 2.476 25 L HA 0.565 4.905 4.340 -0.001 0.000 0.264 25 L C 0.193 177.005 176.870 -0.097 0.000 1.224 25 L CA 0.384 55.159 54.840 -0.108 0.000 0.821 25 L CB -0.463 41.526 42.059 -0.117 0.000 1.101 25 L HN 0.173 nan 8.230 nan 0.000 0.488 26 D N -0.927 119.396 120.400 -0.127 0.000 2.863 26 D HA 0.355 4.994 4.640 -0.001 0.000 0.245 26 D C -0.078 176.152 176.300 -0.117 0.000 1.211 26 D CA 0.096 54.038 54.000 -0.097 0.000 0.888 26 D CB 1.879 42.626 40.800 -0.088 0.000 1.483 26 D HN 0.827 nan 8.370 nan 0.000 0.533 27 T N -0.792 113.719 114.554 -0.071 0.000 3.132 27 T HA 0.078 4.427 4.350 -0.001 0.000 0.274 27 T C 1.557 176.254 174.700 -0.005 0.000 1.011 27 T CA 0.409 62.481 62.100 -0.047 0.000 0.899 27 T CB -0.113 68.759 68.868 0.006 0.000 1.089 27 T HN 0.223 nan 8.240 nan 0.000 0.543 28 S N 2.396 118.087 115.700 -0.015 0.000 2.402 28 S HA -0.221 4.248 4.470 -0.001 0.000 0.233 28 S C 2.166 176.766 174.600 0.001 0.000 1.030 28 S CA 1.843 60.041 58.200 -0.003 0.000 1.003 28 S CB -1.522 61.672 63.200 -0.010 0.000 0.813 28 S HN 0.744 nan 8.310 nan 0.000 0.477 29 T N -2.553 111.997 114.554 -0.007 0.000 3.085 29 T HA 0.428 4.777 4.350 -0.001 0.000 0.263 29 T C 1.684 176.393 174.700 0.015 0.000 1.127 29 T CA 1.164 63.263 62.100 -0.001 0.000 1.103 29 T CB -0.420 68.440 68.868 -0.013 0.000 0.921 29 T HN 1.243 nan 8.240 nan 0.000 0.510 30 G N 0.794 109.614 108.800 0.034 0.000 2.254 30 G HA2 0.038 3.998 3.960 -0.001 0.000 0.225 30 G HA3 0.038 3.998 3.960 -0.001 0.000 0.225 30 G C 0.252 175.224 174.900 0.121 0.000 1.003 30 G CA -0.206 44.933 45.100 0.066 0.000 0.622 30 G HN 1.214 nan 8.290 nan 0.000 0.507 31 A N 0.160 123.024 122.820 0.072 0.000 2.320 31 A HA 0.833 5.153 4.320 -0.001 0.000 0.334 31 A C -0.053 177.466 177.584 -0.108 0.000 1.147 31 A CA -0.352 51.728 52.037 0.073 0.000 0.820 31 A CB 1.355 20.358 19.000 0.005 0.000 1.218 31 A HN 1.200 nan 8.150 nan 0.000 0.482 32 L N 1.536 122.495 121.223 -0.440 0.000 2.290 32 L HA 0.512 4.851 4.340 -0.001 0.000 0.284 32 L C -1.081 175.509 176.870 -0.467 0.000 1.078 32 L CA -0.267 54.127 54.840 -0.743 0.000 0.815 32 L CB 0.191 41.236 42.059 -1.690 0.000 1.162 32 L HN 0.763 nan 8.230 nan 0.000 0.435 33 c N 3.903 122.309 118.600 -0.322 0.000 2.802 33 c HA 0.811 5.381 4.570 -0.001 0.000 0.307 33 c C -0.310 173.641 174.090 -0.232 0.000 1.222 33 c CA -0.738 55.443 56.329 -0.246 0.000 1.580 33 c CB 1.858 44.270 42.510 -0.164 0.000 2.119 33 c HN 0.650 nan 8.230 nan 0.000 0.479 34 V N 1.221 120.990 119.914 -0.242 0.000 3.048 34 V HA 0.823 4.943 4.120 -0.001 0.000 0.303 34 V C -0.807 175.117 176.094 -0.283 0.000 1.214 34 V CA -0.208 61.945 62.300 -0.245 0.000 0.984 34 V CB 2.217 33.880 31.823 -0.266 0.000 1.054 34 V HN 1.167 nan 8.190 nan 0.000 0.430 35 A N 4.627 127.296 122.820 -0.251 0.000 2.258 35 A HA 0.737 5.056 4.320 -0.001 0.000 0.316 35 A C -0.626 176.757 177.584 -0.334 0.000 1.279 35 A CA -0.418 51.458 52.037 -0.268 0.000 0.876 35 A CB 0.943 19.843 19.000 -0.166 0.000 1.170 35 A HN 0.912 nan 8.150 nan 0.000 0.520 36 V N 4.973 124.567 119.914 -0.534 0.000 2.508 36 V HA 0.185 4.304 4.120 -0.001 0.000 0.281 36 V C -2.079 173.848 176.094 -0.278 0.000 1.041 36 V CA -1.096 60.888 62.300 -0.528 0.000 1.016 36 V CB 0.688 31.903 31.823 -1.014 0.000 0.984 36 V HN 0.743 nan 8.190 nan 0.000 0.478 37 P HA 0.251 nan 4.420 nan 0.000 0.271 37 P C -0.229 177.060 177.300 -0.019 0.000 1.218 37 P CA -0.061 62.992 63.100 -0.079 0.000 0.780 37 P CB 0.565 32.225 31.700 -0.066 0.000 0.901 38 A N 2.578 125.405 122.820 0.011 0.000 2.445 38 A HA 0.446 4.766 4.320 -0.001 0.000 0.242 38 A C 1.462 179.062 177.584 0.027 0.000 1.075 38 A CA 0.523 52.588 52.037 0.046 0.000 0.777 38 A CB -1.276 17.747 19.000 0.038 0.000 1.013 38 A HN 0.868 nan 8.150 nan 0.000 0.493 39 G N 1.086 109.906 108.800 0.035 0.000 2.168 39 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.257 39 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.257 39 G C 0.586 175.482 174.900 -0.007 0.000 0.997 39 G CA 1.027 46.133 45.100 0.009 0.000 0.708 39 G HN 2.187 nan 8.290 nan 0.000 0.520 40 S N -0.568 115.132 115.700 -0.000 0.000 2.569 40 S HA 0.626 5.095 4.470 -0.001 0.000 0.274 40 S C 0.603 175.164 174.600 -0.065 0.000 1.353 40 S CA 0.455 58.639 58.200 -0.027 0.000 1.023 40 S CB 1.792 64.978 63.200 -0.023 0.000 0.876 40 S HN 1.936 nan 8.310 nan 0.000 0.540 41 A N 1.338 124.111 122.820 -0.079 0.000 2.312 41 A HA 0.472 4.792 4.320 -0.001 0.000 0.326 41 A C 0.188 177.650 177.584 -0.203 0.000 1.172 41 A CA -0.819 51.147 52.037 -0.119 0.000 0.821 41 A CB 0.414 19.377 19.000 -0.061 0.000 1.166 41 A HN 0.929 nan 8.150 nan 0.000 0.493 42 Q N 0.639 120.225 119.800 -0.356 0.000 2.310 42 Q HA 0.068 4.408 4.340 -0.001 0.000 0.315 42 Q C -0.697 175.011 176.000 -0.486 0.000 1.081 42 Q CA 1.068 56.477 55.803 -0.657 0.000 0.981 42 Q CB -0.142 28.041 28.738 -0.926 0.000 1.184 42 Q HN 0.812 nan 8.270 nan 0.000 0.389 43 Y N -0.114 120.149 120.300 -0.062 0.000 4.881 43 Y HA -0.295 4.254 4.550 -0.001 0.000 0.241 43 Y C 1.118 177.089 175.900 0.117 0.000 0.985 43 Y CA 0.865 58.975 58.100 0.018 0.000 1.976 43 Y CB -2.081 36.348 38.460 -0.053 0.000 1.528 43 Y HN 0.749 nan 8.280 nan 0.000 0.581 44 G N -0.809 108.072 108.800 0.136 0.000 2.887 44 G HA2 0.401 4.360 3.960 -0.001 0.000 0.211 44 G HA3 0.401 4.360 3.960 -0.001 0.000 0.211 44 G C -0.013 174.861 174.900 -0.044 0.000 1.152 44 G CA 0.824 45.999 45.100 0.126 0.000 0.769 44 G HN 0.190 nan 8.290 nan 0.000 0.541 45 V N -0.261 119.498 119.914 -0.258 0.000 2.733 45 V HA 0.831 4.951 4.120 -0.001 0.000 0.306 45 V C 0.075 175.792 176.094 -0.629 0.000 1.084 45 V CA -0.299 61.674 62.300 -0.544 0.000 0.905 45 V CB 1.479 33.140 31.823 -0.270 0.000 1.010 45 V HN 0.355 nan 8.190 nan 0.000 0.424 46 G N 2.043 110.269 108.800 -0.957 0.000 2.698 46 G HA2 0.675 4.634 3.960 -0.001 0.000 0.293 46 G HA3 0.675 4.634 3.960 -0.001 0.000 0.293 46 G C -2.056 172.780 174.900 -0.106 0.000 1.437 46 G CA -0.573 44.301 45.100 -0.376 0.000 0.852 46 G HN 0.602 nan 8.290 nan 0.000 0.499 47 V N 0.301 120.312 119.914 0.160 0.000 2.531 47 V HA 0.736 4.855 4.120 -0.001 0.000 0.301 47 V C -0.531 175.908 176.094 0.575 0.000 1.034 47 V CA -0.625 61.844 62.300 0.282 0.000 0.865 47 V CB 1.489 33.367 31.823 0.093 0.000 0.995 47 V HN 0.692 nan 8.190 nan 0.000 0.424 48 V N 5.561 125.836 119.914 0.602 0.000 2.808 48 V HA 0.547 4.666 4.120 -0.001 0.000 0.308 48 V C -1.187 174.916 176.094 0.015 0.000 1.099 48 V CA -0.614 61.902 62.300 0.360 0.000 0.920 48 V CB 2.291 34.267 31.823 0.254 0.000 1.014 48 V HN 0.668 nan 8.190 nan 0.000 0.425 49 L N 4.883 125.812 121.223 -0.491 0.000 2.377 49 L HA 0.622 4.961 4.340 -0.001 0.000 0.270 49 L C -0.136 176.497 176.870 -0.396 0.000 0.991 49 L CA 0.079 54.444 54.840 -0.791 0.000 0.851 49 L CB 1.231 42.304 42.059 -1.644 0.000 1.218 49 L HN 0.617 nan 8.230 nan 0.000 0.420 50 N N 2.980 121.532 118.700 -0.247 0.000 2.408 50 N HA 0.524 5.263 4.740 -0.001 0.000 0.260 50 N C 0.793 176.215 175.510 -0.147 0.000 1.242 50 N CA 0.517 53.469 53.050 -0.163 0.000 0.959 50 N CB 1.113 39.532 38.487 -0.113 0.000 1.201 50 N HN 0.831 nan 8.380 nan 0.000 0.511 51 G N -1.063 107.677 108.800 -0.101 0.000 2.149 51 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.235 51 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.235 51 G C -0.488 174.380 174.900 -0.053 0.000 1.018 51 G CA -0.185 44.874 45.100 -0.068 0.000 0.728 51 G HN 0.388 nan 8.290 nan 0.000 0.508 52 V N 1.136 121.018 119.914 -0.053 0.000 2.334 52 V HA 0.683 4.802 4.120 -0.001 0.000 0.267 52 V C 0.928 177.040 176.094 0.029 0.000 1.040 52 V CA -0.220 62.064 62.300 -0.026 0.000 0.866 52 V CB 1.005 32.801 31.823 -0.045 0.000 1.019 52 V HN 1.055 nan 8.190 nan 0.000 0.468 53 A N 7.389 130.228 122.820 0.032 0.000 2.409 53 A HA 0.713 5.032 4.320 -0.001 0.000 0.262 53 A C -0.349 177.258 177.584 0.039 0.000 1.113 53 A CA -0.150 51.922 52.037 0.059 0.000 0.790 53 A CB 0.175 19.205 19.000 0.050 0.000 1.046 53 A HN 0.636 nan 8.150 nan 0.000 0.496 54 I N 2.027 122.617 120.570 0.033 0.000 2.533 54 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 54 I C -0.692 175.419 176.117 -0.010 0.000 1.056 54 I CA -0.483 60.783 61.300 -0.056 0.000 1.057 54 I CB 2.054 39.911 38.000 -0.237 0.000 1.240 54 I HN 0.596 nan 8.210 nan 0.000 0.423 55 E N 4.338 124.622 120.200 0.140 0.000 2.133 55 E HA 0.223 4.572 4.350 -0.001 0.000 0.274 55 E C -0.296 176.337 176.600 0.055 0.000 0.930 55 E CA -0.566 55.876 56.400 0.070 0.000 0.770 55 E CB 1.803 31.546 29.700 0.072 0.000 1.104 55 E HN 0.482 nan 8.360 nan 0.000 0.403 56 E N 0.767 120.961 120.200 -0.011 0.000 2.465 56 E HA 0.113 4.462 4.350 -0.001 0.000 0.260 56 E C 0.805 177.406 176.600 0.002 0.000 0.980 56 E CA 1.045 57.439 56.400 -0.010 0.000 0.927 56 E CB 0.194 29.877 29.700 -0.028 0.000 0.934 56 E HN 0.757 nan 8.360 nan 0.000 0.459 57 G N 3.349 112.154 108.800 0.009 0.000 2.284 57 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.230 57 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.230 57 G C 0.444 175.307 174.900 -0.061 0.000 1.021 57 G CA 0.169 45.258 45.100 -0.017 0.000 0.619 57 G HN 0.623 nan 8.290 nan 0.000 0.510 58 T N 2.470 116.973 114.554 -0.085 0.000 2.930 58 T HA 0.487 4.836 4.350 -0.001 0.000 0.306 58 T C 0.404 174.876 174.700 -0.381 0.000 1.045 58 T CA 1.040 62.978 62.100 -0.270 0.000 1.134 58 T CB 1.203 69.850 68.868 -0.368 0.000 0.961 58 T HN 0.268 nan 8.240 nan 0.000 0.545 59 T N 3.593 117.850 114.554 -0.495 0.000 2.795 59 T HA 0.521 4.870 4.350 -0.001 0.000 0.282 59 T C -0.942 173.318 174.700 -0.733 0.000 0.980 59 T CA -0.287 61.538 62.100 -0.458 0.000 1.012 59 T CB 0.223 68.941 68.868 -0.250 0.000 0.936 59 T HN 0.417 nan 8.240 nan 0.000 0.457 60 Y N 0.401 120.360 120.300 -0.568 0.000 2.536 60 Y HA 0.562 5.111 4.550 -0.001 0.000 0.347 60 Y C 0.578 176.221 175.900 -0.427 0.000 1.000 60 Y CA -1.065 56.714 58.100 -0.534 0.000 1.051 60 Y CB 2.114 40.139 38.460 -0.724 0.000 1.259 60 Y HN 0.425 nan 8.280 nan 0.000 0.468 61 T N 3.317 117.886 114.554 0.025 0.000 2.812 61 T HA 0.401 4.750 4.350 -0.001 0.000 0.282 61 T C -1.447 173.391 174.700 0.230 0.000 0.990 61 T CA -0.510 61.661 62.100 0.119 0.000 0.960 61 T CB 0.801 69.716 68.868 0.078 0.000 0.948 61 T HN 0.395 nan 8.240 nan 0.000 0.438 62 L N 5.065 126.492 121.223 0.341 0.000 2.264 62 L HA 0.569 4.909 4.340 -0.001 0.000 0.289 62 L C -0.137 176.932 176.870 0.330 0.000 1.044 62 L CA -0.044 55.017 54.840 0.368 0.000 0.807 62 L CB 0.280 42.593 42.059 0.423 0.000 1.192 62 L HN 0.505 nan 8.230 nan 0.000 0.425 63 R N 4.955 125.643 120.500 0.314 0.000 2.778 63 R HA 0.711 5.051 4.340 -0.001 0.000 0.277 63 R C -1.649 174.883 176.300 0.387 0.000 0.977 63 R CA -0.777 55.468 56.100 0.241 0.000 0.950 63 R CB 2.142 32.524 30.300 0.136 0.000 1.165 63 R HN 0.740 nan 8.270 nan 0.000 0.474 64 Y N -3.011 117.385 120.300 0.160 0.000 2.638 64 Y HA 0.322 4.871 4.550 -0.000 0.000 0.334 64 Y C -1.661 174.277 175.900 0.064 0.000 1.182 64 Y CA -1.028 57.147 58.100 0.125 0.000 1.102 64 Y CB 1.170 39.752 38.460 0.203 0.000 1.343 64 Y HN 0.374 nan 8.280 nan 0.000 0.463 65 T N 2.548 117.171 114.554 0.115 0.000 2.797 65 T HA 0.907 5.257 4.350 -0.001 0.000 0.279 65 T C -0.606 174.162 174.700 0.113 0.000 0.991 65 T CA -0.068 62.054 62.100 0.035 0.000 0.979 65 T CB 1.228 70.106 68.868 0.018 0.000 0.943 65 T HN 1.057 nan 8.240 nan 0.000 0.444 66 A N 2.351 125.231 122.820 0.099 0.000 2.556 66 A HA 0.950 5.270 4.320 -0.001 0.000 0.294 66 A C -0.216 177.401 177.584 0.056 0.000 1.091 66 A CA -0.942 51.148 52.037 0.087 0.000 0.704 66 A CB 1.686 20.790 19.000 0.173 0.000 1.300 66 A HN 0.856 nan 8.150 nan 0.000 0.406 67 T N -1.580 113.002 114.554 0.047 0.000 2.909 67 T HA 0.841 5.190 4.350 -0.001 0.000 0.299 67 T C -0.514 174.259 174.700 0.121 0.000 1.073 67 T CA -0.036 62.098 62.100 0.057 0.000 0.999 67 T CB 1.658 70.546 68.868 0.033 0.000 1.098 67 T HN 2.103 nan 8.240 nan 0.000 0.477 68 A N 1.203 124.100 122.820 0.128 0.000 2.386 68 A HA 0.721 5.041 4.320 -0.001 0.000 0.311 68 A C 0.951 178.629 177.584 0.156 0.000 1.068 68 A CA -0.398 51.790 52.037 0.252 0.000 0.743 68 A CB 1.488 20.536 19.000 0.080 0.000 1.258 68 A HN 1.385 nan 8.150 nan 0.000 0.429 69 S N 0.415 116.266 115.700 0.252 0.000 2.562 69 S HA 0.138 4.608 4.470 -0.001 0.000 0.221 69 S C 0.561 175.211 174.600 0.084 0.000 0.975 69 S CA 0.866 59.151 58.200 0.142 0.000 0.918 69 S CB -0.261 63.023 63.200 0.140 0.000 0.772 69 S HN 0.707 nan 8.310 nan 0.000 0.531 70 T N 2.098 116.663 114.554 0.019 0.000 2.893 70 T HA 0.397 4.746 4.350 -0.001 0.000 0.291 70 T C -1.462 173.106 174.700 -0.221 0.000 1.028 70 T CA -0.794 61.242 62.100 -0.106 0.000 0.995 70 T CB 1.473 70.262 68.868 -0.132 0.000 1.051 70 T HN -0.020 nan 8.240 nan 0.000 0.470 71 D N 1.704 122.004 120.400 -0.167 0.000 2.389 71 D HA 0.369 5.008 4.640 -0.001 0.000 0.263 71 D C -0.547 175.595 176.300 -0.263 0.000 1.255 71 D CA 0.588 54.482 54.000 -0.176 0.000 0.914 71 D CB 0.425 41.158 40.800 -0.111 0.000 1.116 71 D HN 0.227 nan 8.370 nan 0.000 0.502 72 V N 2.618 122.325 119.914 -0.346 0.000 2.932 72 V HA 0.398 4.517 4.120 -0.001 0.000 0.307 72 V C -0.650 175.236 176.094 -0.346 0.000 1.147 72 V CA -0.503 61.539 62.300 -0.431 0.000 0.951 72 V CB 2.562 33.867 31.823 -0.863 0.000 1.031 72 V HN 0.485 nan 8.190 nan 0.000 0.426 73 T N 5.582 119.961 114.554 -0.292 0.000 2.799 73 T HA 0.655 5.004 4.350 -0.001 0.000 0.286 73 T C -0.035 174.290 174.700 -0.624 0.000 0.973 73 T CA -0.007 61.908 62.100 -0.308 0.000 1.035 73 T CB 1.317 70.065 68.868 -0.199 0.000 0.932 73 T HN 0.980 nan 8.240 nan 0.000 0.469 74 V N 1.515 121.067 119.914 -0.604 0.000 3.344 74 V HA 0.744 4.863 4.120 -0.001 0.000 0.301 74 V C -0.346 175.382 176.094 -0.610 0.000 1.286 74 V CA -1.392 60.332 62.300 -0.960 0.000 1.028 74 V CB 1.555 33.224 31.823 -0.256 0.000 1.223 74 V HN 0.729 nan 8.190 nan 0.000 0.478 75 R N 0.240 120.584 120.500 -0.260 0.000 2.476 75 R HA 0.763 5.103 4.340 -0.001 0.000 0.305 75 R C -0.985 175.322 176.300 0.012 0.000 0.965 75 R CA -0.172 55.913 56.100 -0.026 0.000 0.867 75 R CB 1.592 31.990 30.300 0.163 0.000 1.176 75 R HN 1.197 nan 8.270 nan 0.000 0.447 76 A N 5.498 128.297 122.820 -0.035 0.000 2.303 76 A HA 0.622 4.942 4.320 -0.001 0.000 0.320 76 A C -1.093 176.360 177.584 -0.219 0.000 1.192 76 A CA -0.706 51.191 52.037 -0.233 0.000 0.821 76 A CB 0.722 19.627 19.000 -0.157 0.000 1.188 76 A HN 0.631 nan 8.150 nan 0.000 0.492 77 L N 0.470 121.510 121.223 -0.305 0.000 2.409 77 L HA 0.933 5.272 4.340 -0.001 0.000 0.255 77 L C -1.148 175.586 176.870 -0.225 0.000 1.027 77 L CA -0.923 53.791 54.840 -0.209 0.000 0.834 77 L CB 1.836 43.830 42.059 -0.109 0.000 1.426 77 L HN 0.274 nan 8.230 nan 0.000 0.411 78 V N 0.978 120.767 119.914 -0.208 0.000 2.409 78 V HA 0.987 5.106 4.120 -0.001 0.000 0.291 78 V C 0.444 176.522 176.094 -0.027 0.000 1.020 78 V CA 0.498 62.725 62.300 -0.120 0.000 0.848 78 V CB 0.398 32.147 31.823 -0.124 0.000 0.990 78 V HN 1.231 nan 8.190 nan 0.000 0.430 79 G N 3.312 112.088 108.800 -0.042 0.000 2.634 79 G HA2 0.439 4.398 3.960 -0.001 0.000 0.309 79 G HA3 0.439 4.398 3.960 -0.001 0.000 0.309 79 G C -1.473 173.108 174.900 -0.532 0.000 1.299 79 G CA -0.777 44.242 45.100 -0.134 0.000 0.798 79 G HN 0.474 nan 8.290 nan 0.000 0.490 80 Q N 0.521 119.958 119.800 -0.604 0.000 2.297 80 Q HA 0.146 4.485 4.340 -0.001 0.000 0.267 80 Q C -0.204 175.639 176.000 -0.262 0.000 1.006 80 Q CA -0.200 55.253 55.803 -0.583 0.000 0.896 80 Q CB 0.798 29.259 28.738 -0.460 0.000 1.186 80 Q HN 0.409 nan 8.270 nan 0.000 0.392 81 N N 2.340 120.892 118.700 -0.247 0.000 2.971 81 N HA 0.223 4.963 4.740 -0.001 0.000 0.294 81 N C -0.957 174.466 175.510 -0.145 0.000 1.210 81 N CA 0.475 53.453 53.050 -0.121 0.000 1.157 81 N CB -0.181 38.232 38.487 -0.123 0.000 1.450 81 N HN 0.731 nan 8.380 nan 0.000 0.527 82 G N -0.162 108.504 108.800 -0.222 0.000 2.312 82 G HA2 0.387 4.346 3.960 -0.001 0.000 0.347 82 G HA3 0.387 4.346 3.960 -0.001 0.000 0.347 82 G C -0.989 173.211 174.900 -1.166 0.000 1.564 82 G CA -0.538 44.254 45.100 -0.514 0.000 0.981 82 G HN 0.479 nan 8.290 nan 0.000 0.678 83 A N 1.450 123.534 122.820 -1.226 0.000 2.587 83 A HA 0.501 4.820 4.320 -0.001 0.000 0.235 83 A C -0.550 176.728 177.584 -0.510 0.000 1.044 83 A CA 0.517 51.995 52.037 -0.931 0.000 0.754 83 A CB 0.055 18.809 19.000 -0.411 0.000 0.968 83 A HN 0.739 nan 8.150 nan 0.000 0.509 84 P HA 0.202 nan 4.420 nan 0.000 0.254 84 P C -0.752 176.450 177.300 -0.164 0.000 1.494 84 P CA -0.216 62.729 63.100 -0.259 0.000 0.961 84 P CB -0.367 31.277 31.700 -0.093 0.000 1.493 85 Y N -1.871 118.357 120.300 -0.120 0.000 3.589 85 Y HA -0.195 4.354 4.550 -0.001 0.000 0.218 85 Y C 1.378 177.212 175.900 -0.110 0.000 1.234 85 Y CA 0.396 58.410 58.100 -0.144 0.000 1.576 85 Y CB -2.682 35.676 38.460 -0.169 0.000 1.487 85 Y HN 0.160 nan 8.280 nan 0.000 0.616 86 G N 0.634 109.434 108.800 -0.000 0.000 2.559 86 G HA2 0.396 4.355 3.960 -0.001 0.000 0.235 86 G HA3 0.396 4.355 3.960 -0.001 0.000 0.235 86 G C 0.342 175.281 174.900 0.065 0.000 1.266 86 G CA 0.297 45.424 45.100 0.045 0.000 0.847 86 G HN 0.606 nan 8.290 nan 0.000 0.583 87 T N -1.784 112.827 114.554 0.095 0.000 2.893 87 T HA 0.511 4.861 4.350 -0.001 0.000 0.291 87 T C 0.317 175.079 174.700 0.103 0.000 1.028 87 T CA -0.761 61.387 62.100 0.080 0.000 0.995 87 T CB 2.123 70.999 68.868 0.013 0.000 1.051 87 T HN 0.295 nan 8.240 nan 0.000 0.470 88 V N 1.041 120.993 119.914 0.063 0.000 3.570 88 V HA 0.446 4.565 4.120 -0.001 0.000 0.257 88 V C -0.174 175.736 176.094 -0.306 0.000 1.272 88 V CA 0.086 62.378 62.300 -0.014 0.000 1.079 88 V CB 0.482 32.336 31.823 0.051 0.000 0.829 88 V HN 0.817 nan 8.190 nan 0.000 0.454 89 L N 0.442 121.381 121.223 -0.473 0.000 2.410 89 L HA 0.708 5.047 4.340 -0.001 0.000 0.270 89 L C -1.684 175.029 176.870 -0.261 0.000 0.983 89 L CA -0.020 54.472 54.840 -0.580 0.000 0.822 89 L CB 2.015 43.396 42.059 -1.130 0.000 1.285 89 L HN -0.055 nan 8.230 nan 0.000 0.409 90 D N 2.732 123.045 120.400 -0.146 0.000 2.542 90 D HA 0.538 5.178 4.640 -0.001 0.000 0.252 90 D C -0.925 175.359 176.300 -0.028 0.000 1.222 90 D CA 0.117 54.079 54.000 -0.064 0.000 0.895 90 D CB 1.615 42.405 40.800 -0.017 0.000 1.207 90 D HN 0.725 nan 8.370 nan 0.000 0.558 91 T N -0.425 114.118 114.554 -0.017 0.000 2.888 91 T HA 0.696 5.045 4.350 -0.001 0.000 0.288 91 T C -0.299 174.412 174.700 0.018 0.000 1.063 91 T CA -0.752 61.358 62.100 0.017 0.000 1.010 91 T CB 1.518 70.416 68.868 0.050 0.000 1.214 91 T HN -0.010 nan 8.240 nan 0.000 0.533 92 S N 2.869 118.579 115.700 0.017 0.000 2.158 92 S HA 0.411 4.880 4.470 -0.001 0.000 0.160 92 S C -2.660 171.930 174.600 -0.017 0.000 1.693 92 S CA -0.886 57.298 58.200 -0.027 0.000 1.251 92 S CB 0.449 63.637 63.200 -0.020 0.000 1.153 92 S HN 0.702 nan 8.310 nan 0.000 0.439 93 P HA 0.276 nan 4.420 nan 0.000 0.276 93 P C -0.624 176.669 177.300 -0.013 0.000 1.243 93 P CA -0.171 62.969 63.100 0.067 0.000 0.768 93 P CB 0.691 32.528 31.700 0.229 0.000 0.856 94 A N 5.206 128.012 122.820 -0.023 0.000 2.362 94 A HA 0.513 4.833 4.320 -0.001 0.000 0.276 94 A C -0.041 177.518 177.584 -0.041 0.000 1.153 94 A CA -0.411 51.591 52.037 -0.059 0.000 0.813 94 A CB -0.146 18.822 19.000 -0.053 0.000 1.081 94 A HN 0.577 nan 8.150 nan 0.000 0.507 95 L N 2.265 123.442 121.223 -0.077 0.000 2.354 95 L HA 0.746 5.086 4.340 -0.001 0.000 0.269 95 L C 0.556 177.379 176.870 -0.077 0.000 1.005 95 L CA -0.546 54.267 54.840 -0.046 0.000 0.819 95 L CB 2.658 44.710 42.059 -0.012 0.000 1.311 95 L HN 0.949 nan 8.230 nan 0.000 0.423 96 T N -3.187 111.344 114.554 -0.039 0.000 2.696 96 T HA 0.223 4.572 4.350 -0.001 0.000 0.291 96 T C 0.738 175.433 174.700 -0.008 0.000 1.095 96 T CA -0.386 61.691 62.100 -0.039 0.000 1.026 96 T CB 1.423 70.270 68.868 -0.036 0.000 1.390 96 T HN 0.301 nan 8.240 nan 0.000 0.513 97 S N -0.034 115.663 115.700 -0.005 0.000 2.402 97 S HA -0.055 4.414 4.470 -0.001 0.000 0.233 97 S C 0.685 175.288 174.600 0.006 0.000 1.030 97 S CA 1.542 59.746 58.200 0.007 0.000 1.003 97 S CB -0.566 62.636 63.200 0.002 0.000 0.813 97 S HN 0.732 nan 8.310 nan 0.000 0.477 98 E N 1.316 121.515 120.200 -0.001 0.000 2.174 98 E HA 0.311 4.661 4.350 -0.001 0.000 0.282 98 E C -2.804 173.795 176.600 -0.002 0.000 0.992 98 E CA -2.715 53.683 56.400 -0.002 0.000 0.803 98 E CB 0.798 30.494 29.700 -0.007 0.000 1.090 98 E HN -0.050 nan 8.360 nan 0.000 0.396 99 P HA -0.007 nan 4.420 nan 0.000 0.260 99 P C -1.225 176.068 177.300 -0.012 0.000 1.185 99 P CA 0.392 63.491 63.100 -0.002 0.000 0.763 99 P CB 0.211 31.909 31.700 -0.002 0.000 0.776 100 R N 2.626 123.117 120.500 -0.016 0.000 2.437 100 R HA 0.360 4.699 4.340 -0.001 0.000 0.310 100 R C -0.707 175.543 176.300 -0.082 0.000 0.955 100 R CA -0.699 55.377 56.100 -0.039 0.000 0.851 100 R CB 1.153 31.433 30.300 -0.034 0.000 1.161 100 R HN 0.361 nan 8.270 nan 0.000 0.446 101 Q N 2.987 122.730 119.800 -0.094 0.000 2.295 101 Q HA 0.274 4.613 4.340 -0.001 0.000 0.259 101 Q C -0.546 175.329 176.000 -0.208 0.000 0.976 101 Q CA -0.768 54.949 55.803 -0.144 0.000 0.923 101 Q CB 1.970 30.660 28.738 -0.080 0.000 1.185 101 Q HN 0.398 nan 8.270 nan 0.000 0.410 102 V N 2.400 122.064 119.914 -0.416 0.000 2.483 102 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 102 V C 0.054 176.001 176.094 -0.245 0.000 1.035 102 V CA -0.548 61.525 62.300 -0.378 0.000 0.896 102 V CB 1.890 33.359 31.823 -0.591 0.000 0.986 102 V HN 0.744 nan 8.190 nan 0.000 0.447 103 T N 4.064 118.568 114.554 -0.082 0.000 2.840 103 T HA 0.463 4.812 4.350 -0.001 0.000 0.287 103 T C -0.822 173.924 174.700 0.077 0.000 0.991 103 T CA -0.513 61.595 62.100 0.014 0.000 0.964 103 T CB 1.076 69.954 68.868 0.018 0.000 0.954 103 T HN 0.670 nan 8.240 nan 0.000 0.438 104 E N 2.570 122.864 120.200 0.157 0.000 2.218 104 E HA 0.377 4.726 4.350 -0.001 0.000 0.263 104 E C -0.750 176.018 176.600 0.280 0.000 0.879 104 E CA -0.604 55.921 56.400 0.208 0.000 0.762 104 E CB 2.101 31.943 29.700 0.237 0.000 1.166 104 E HN 0.438 nan 8.360 nan 0.000 0.415 105 T N 3.421 118.110 114.554 0.224 0.000 2.829 105 T HA 0.641 4.991 4.350 -0.001 0.000 0.282 105 T C -0.353 174.527 174.700 0.301 0.000 0.990 105 T CA -0.511 61.704 62.100 0.191 0.000 1.028 105 T CB 0.124 69.041 68.868 0.081 0.000 0.951 105 T HN 0.361 nan 8.240 nan 0.000 0.460 106 F N -0.878 119.137 119.950 0.109 0.000 2.631 106 F HA 0.716 5.242 4.527 -0.001 0.000 0.308 106 F C -0.624 175.245 175.800 0.115 0.000 1.097 106 F CA -1.163 56.898 58.000 0.103 0.000 0.952 106 F CB 0.754 39.818 39.000 0.106 0.000 1.307 106 F HN 0.290 nan 8.300 nan 0.000 0.450 107 T N 2.281 116.931 114.554 0.160 0.000 2.767 107 T HA 0.682 5.031 4.350 -0.001 0.000 0.284 107 T C 0.010 174.850 174.700 0.233 0.000 0.973 107 T CA -0.288 61.863 62.100 0.085 0.000 0.996 107 T CB 1.181 70.076 68.868 0.044 0.000 0.927 107 T HN 0.932 nan 8.240 nan 0.000 0.456 108 A N 2.492 125.451 122.820 0.231 0.000 2.454 108 A HA 0.408 4.728 4.320 -0.001 0.000 0.260 108 A C 1.372 179.023 177.584 0.112 0.000 1.106 108 A CA -0.444 51.751 52.037 0.264 0.000 0.780 108 A CB 0.064 19.220 19.000 0.261 0.000 1.044 108 A HN 0.921 nan 8.150 nan 0.000 0.498 109 S N 1.388 117.137 115.700 0.083 0.000 2.593 109 S HA 0.504 4.974 4.470 -0.001 0.000 0.217 109 S C 0.550 175.142 174.600 -0.013 0.000 0.966 109 S CA 0.451 58.673 58.200 0.037 0.000 0.914 109 S CB -0.303 62.927 63.200 0.050 0.000 0.776 109 S HN 1.794 nan 8.310 nan 0.000 0.523 110 A N 0.225 122.987 122.820 -0.096 0.000 2.609 110 A HA 0.714 5.034 4.320 -0.001 0.000 0.291 110 A C -0.689 176.695 177.584 -0.334 0.000 1.096 110 A CA -0.732 51.199 52.037 -0.176 0.000 0.684 110 A CB 0.939 19.858 19.000 -0.135 0.000 1.282 110 A HN 0.156 nan 8.150 nan 0.000 0.412 111 T N 1.494 115.905 114.554 -0.238 0.000 2.794 111 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 111 T C -1.527 173.089 174.700 -0.141 0.000 0.987 111 T CA 0.257 62.235 62.100 -0.204 0.000 0.993 111 T CB 0.154 68.990 68.868 -0.053 0.000 0.939 111 T HN 0.332 nan 8.240 nan 0.000 0.449 112 Y N 3.693 123.998 120.300 0.008 0.000 2.364 112 Y HA 0.434 4.983 4.550 -0.000 0.000 0.340 112 Y C -2.107 173.785 175.900 -0.013 0.000 0.975 112 Y CA -3.537 54.555 58.100 -0.014 0.000 1.089 112 Y CB 0.774 39.215 38.460 -0.032 0.000 1.192 112 Y HN 0.402 nan 8.280 nan 0.000 0.454 113 P HA 0.118 nan 4.420 nan 0.000 0.272 113 P C 0.084 177.417 177.300 0.056 0.000 1.240 113 P CA -0.039 63.105 63.100 0.072 0.000 0.791 113 P CB 1.333 33.058 31.700 0.042 0.000 0.978 114 A N 1.125 123.964 122.820 0.032 0.000 2.167 114 A HA 0.103 4.423 4.320 -0.001 0.000 0.214 114 A C 0.956 178.538 177.584 -0.003 0.000 1.151 114 A CA 1.213 53.259 52.037 0.015 0.000 0.735 114 A CB -0.487 18.521 19.000 0.013 0.000 0.802 114 A HN 0.584 nan 8.150 nan 0.000 0.467 115 T N 0.067 114.618 114.554 -0.004 0.000 2.916 115 T HA 0.506 4.855 4.350 -0.001 0.000 0.305 115 T C -3.124 171.563 174.700 -0.022 0.000 1.119 115 T CA -1.187 60.904 62.100 -0.016 0.000 1.008 115 T CB 1.846 70.707 68.868 -0.011 0.000 1.129 115 T HN -0.159 nan 8.240 nan 0.000 0.480 116 P HA 0.429 nan 4.420 nan 0.000 0.267 116 P C -1.205 176.076 177.300 -0.032 0.000 1.209 116 P CA -0.063 63.011 63.100 -0.043 0.000 0.763 116 P CB 0.414 32.083 31.700 -0.051 0.000 0.816 117 A N 3.313 126.115 122.820 -0.030 0.000 2.392 117 A HA 0.808 5.127 4.320 -0.001 0.000 0.283 117 A C -0.483 177.082 177.584 -0.032 0.000 1.197 117 A CA -0.702 51.320 52.037 -0.025 0.000 0.895 117 A CB 0.720 19.712 19.000 -0.014 0.000 1.400 117 A HN 0.462 nan 8.150 nan 0.000 0.461 118 A N 0.105 122.909 122.820 -0.026 0.000 2.454 118 A HA 0.456 4.775 4.320 -0.001 0.000 0.260 118 A C 0.453 178.019 177.584 -0.031 0.000 1.106 118 A CA 0.889 52.908 52.037 -0.029 0.000 0.780 118 A CB -0.435 18.551 19.000 -0.022 0.000 1.044 118 A HN 1.324 nan 8.150 nan 0.000 0.498 119 D N 0.101 120.476 120.400 -0.042 0.000 2.945 119 D HA -0.161 4.478 4.640 -0.001 0.000 0.225 119 D C -0.429 175.845 176.300 -0.044 0.000 1.158 119 D CA 1.982 55.955 54.000 -0.045 0.000 0.805 119 D CB -0.781 40.000 40.800 -0.031 0.000 1.098 119 D HN 0.706 nan 8.370 nan 0.000 0.426 120 D N -0.577 119.792 120.400 -0.051 0.000 2.826 120 D HA 0.194 4.834 4.640 -0.001 0.000 0.239 120 D C -2.689 173.578 176.300 -0.055 0.000 1.329 120 D CA -0.808 53.172 54.000 -0.034 0.000 0.854 120 D CB 1.063 41.860 40.800 -0.005 0.000 1.494 120 D HN -0.022 nan 8.370 nan 0.000 0.540 121 P HA 0.111 nan 4.420 nan 0.000 0.272 121 P C 0.227 177.449 177.300 -0.131 0.000 1.223 121 P CA -0.210 62.808 63.100 -0.137 0.000 0.784 121 P CB 0.702 32.275 31.700 -0.213 0.000 0.923 122 E N 1.290 121.424 120.200 -0.110 0.000 2.422 122 E HA 0.244 4.594 4.350 -0.001 0.000 0.260 122 E C 0.401 176.896 176.600 -0.174 0.000 1.108 122 E CA -0.621 55.727 56.400 -0.086 0.000 0.943 122 E CB 0.097 29.756 29.700 -0.069 0.000 0.961 122 E HN 0.474 nan 8.360 nan 0.000 0.443 123 G N 0.411 109.149 108.800 -0.103 0.000 2.528 123 G HA2 0.397 4.356 3.960 -0.001 0.000 0.289 123 G HA3 0.397 4.356 3.960 -0.001 0.000 0.289 123 G C -0.825 173.997 174.900 -0.131 0.000 1.192 123 G CA -0.431 44.557 45.100 -0.185 0.000 0.921 123 G HN 0.716 nan 8.290 nan 0.000 0.512 124 Q N -1.346 118.375 119.800 -0.132 0.000 2.522 124 Q HA 0.523 4.862 4.340 -0.001 0.000 0.285 124 Q C -1.497 174.441 176.000 -0.104 0.000 0.982 124 Q CA -0.944 54.784 55.803 -0.126 0.000 0.805 124 Q CB 1.553 30.216 28.738 -0.125 0.000 1.457 124 Q HN 0.441 nan 8.270 nan 0.000 0.394 125 I N 1.343 121.837 120.570 -0.127 0.000 2.342 125 I HA 0.707 4.877 4.170 -0.001 0.000 0.291 125 I C -0.493 175.576 176.117 -0.079 0.000 1.010 125 I CA -0.741 60.501 61.300 -0.097 0.000 1.308 125 I CB 1.488 39.500 38.000 0.020 0.000 1.400 125 I HN 0.758 nan 8.210 nan 0.000 0.488 126 A N 6.691 129.397 122.820 -0.190 0.000 2.398 126 A HA 0.765 5.085 4.320 -0.001 0.000 0.301 126 A C -1.191 176.200 177.584 -0.322 0.000 1.041 126 A CA -0.389 51.594 52.037 -0.089 0.000 0.711 126 A CB 0.744 19.758 19.000 0.023 0.000 1.240 126 A HN 0.534 nan 8.150 nan 0.000 0.420 127 F N 1.932 121.948 119.950 0.110 0.000 2.308 127 F HA 0.371 4.897 4.527 -0.001 0.000 0.370 127 F C 0.667 176.514 175.800 0.079 0.000 1.100 127 F CA -0.091 57.930 58.000 0.035 0.000 1.108 127 F CB 1.530 40.498 39.000 -0.053 0.000 1.293 127 F HN 0.565 nan 8.300 nan 0.000 0.478 128 Q N 4.113 124.059 119.800 0.243 0.000 2.230 128 Q HA 0.567 4.907 4.340 -0.001 0.000 0.253 128 Q C 0.114 176.343 176.000 0.381 0.000 0.919 128 Q CA -0.560 55.405 55.803 0.269 0.000 0.908 128 Q CB 2.344 31.275 28.738 0.322 0.000 1.245 128 Q HN 0.767 nan 8.270 nan 0.000 0.437 129 L N 0.087 121.515 121.223 0.342 0.000 3.174 129 L HA 0.337 4.676 4.340 -0.001 0.000 0.283 129 L C 0.850 178.027 176.870 0.512 0.000 1.187 129 L CA -0.337 54.782 54.840 0.464 0.000 1.018 129 L CB 0.696 42.829 42.059 0.124 0.000 1.433 129 L HN 0.664 nan 8.230 nan 0.000 0.593 130 G N -0.743 108.179 108.800 0.203 0.000 2.476 130 G HA2 0.430 4.389 3.960 -0.001 0.000 0.286 130 G HA3 0.430 4.389 3.960 -0.001 0.000 0.286 130 G C 1.033 175.774 174.900 -0.264 0.000 1.177 130 G CA 0.437 45.538 45.100 0.003 0.000 0.870 130 G HN 0.249 nan 8.290 nan 0.000 0.528 131 G N -0.445 108.227 108.800 -0.214 0.000 2.245 131 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 131 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 131 G C 0.974 175.628 174.900 -0.410 0.000 0.985 131 G CA 1.060 45.928 45.100 -0.386 0.000 0.625 131 G HN 0.539 nan 8.290 nan 0.000 0.536 132 F N 1.206 121.171 119.950 0.026 0.000 2.530 132 F HA 0.491 5.018 4.527 -0.001 0.000 0.292 132 F C 1.633 177.399 175.800 -0.057 0.000 1.109 132 F CA 0.952 58.941 58.000 -0.018 0.000 1.450 132 F CB 0.490 39.479 39.000 -0.018 0.000 1.114 132 F HN 0.275 nan 8.300 nan 0.000 0.560 133 S N -0.609 115.180 115.700 0.148 0.000 2.538 133 S HA 0.673 5.143 4.470 -0.001 0.000 0.288 133 S C 0.719 175.370 174.600 0.086 0.000 1.108 133 S CA -0.282 57.946 58.200 0.047 0.000 0.971 133 S CB 1.579 64.724 63.200 -0.093 0.000 1.041 133 S HN 0.124 nan 8.310 nan 0.000 0.483 134 A N 3.396 126.241 122.820 0.042 0.000 1.972 134 A HA 0.075 4.395 4.320 -0.001 0.000 0.219 134 A C 0.682 178.309 177.584 0.072 0.000 1.169 134 A CA 1.168 53.230 52.037 0.041 0.000 0.635 134 A CB -0.597 18.413 19.000 0.017 0.000 0.810 134 A HN 0.807 nan 8.150 nan 0.000 0.446 135 D N -0.464 119.991 120.400 0.091 0.000 2.344 135 D HA 0.497 5.137 4.640 -0.001 0.000 0.244 135 D C 0.262 176.692 176.300 0.217 0.000 1.134 135 D CA 0.557 54.626 54.000 0.115 0.000 0.930 135 D CB 1.009 41.860 40.800 0.085 0.000 1.175 135 D HN 0.317 nan 8.370 nan 0.000 0.437 136 A N 2.043 124.958 122.820 0.158 0.000 2.401 136 A HA 0.517 4.836 4.320 -0.001 0.000 0.259 136 A C -0.447 177.289 177.584 0.252 0.000 1.103 136 A CA -0.413 51.710 52.037 0.143 0.000 0.789 136 A CB 0.227 19.258 19.000 0.050 0.000 1.035 136 A HN 0.561 nan 8.150 nan 0.000 0.491 137 W N 0.222 121.511 121.300 -0.017 0.000 3.025 137 W HA 0.613 5.272 4.660 -0.000 0.000 0.343 137 W C -1.647 174.854 176.519 -0.030 0.000 1.246 137 W CA -0.690 56.644 57.345 -0.019 0.000 1.178 137 W CB 0.547 30.001 29.460 -0.011 0.000 1.463 137 W HN 0.509 nan 8.180 nan 0.000 0.578 138 T N 2.819 117.442 114.554 0.115 0.000 2.797 138 T HA 0.492 4.842 4.350 -0.001 0.000 0.279 138 T C -0.743 173.953 174.700 -0.007 0.000 0.991 138 T CA -0.492 61.549 62.100 -0.098 0.000 0.979 138 T CB 1.710 70.556 68.868 -0.035 0.000 0.943 138 T HN 0.406 nan 8.240 nan 0.000 0.444 139 L N 3.383 124.446 121.223 -0.267 0.000 2.307 139 L HA 0.713 5.053 4.340 -0.001 0.000 0.284 139 L C -1.034 175.747 176.870 -0.149 0.000 1.023 139 L CA -0.215 54.559 54.840 -0.111 0.000 0.810 139 L CB 0.676 42.590 42.059 -0.242 0.000 1.231 139 L HN 0.721 nan 8.230 nan 0.000 0.423 140 c N 5.142 123.688 118.600 -0.091 0.000 2.456 140 c HA 0.680 5.249 4.570 -0.001 0.000 0.325 140 c C -0.331 173.666 174.090 -0.156 0.000 1.217 140 c CA -0.904 55.343 56.329 -0.136 0.000 1.687 140 c CB 1.213 43.678 42.510 -0.076 0.000 2.270 140 c HN 0.748 nan 8.230 nan 0.000 0.499 141 L N 2.810 123.893 121.223 -0.233 0.000 2.386 141 L HA 0.634 4.973 4.340 -0.001 0.000 0.271 141 L C -0.951 175.894 176.870 -0.042 0.000 0.993 141 L CA -0.009 54.688 54.840 -0.237 0.000 0.819 141 L CB 1.867 43.615 42.059 -0.519 0.000 1.294 141 L HN 0.603 nan 8.230 nan 0.000 0.414 142 D N 1.034 121.471 120.400 0.062 0.000 2.602 142 D HA 0.237 4.877 4.640 -0.001 0.000 0.236 142 D C -0.994 175.358 176.300 0.087 0.000 1.209 142 D CA -0.009 54.074 54.000 0.140 0.000 0.831 142 D CB 2.088 42.935 40.800 0.078 0.000 1.478 142 D HN 0.518 nan 8.370 nan 0.000 0.438 143 D N 0.473 120.880 120.400 0.011 0.000 2.746 143 D HA -0.111 4.528 4.640 -0.001 0.000 0.236 143 D C -0.392 175.954 176.300 0.077 0.000 1.129 143 D CA 0.487 54.492 54.000 0.009 0.000 0.691 143 D CB -1.275 39.541 40.800 0.027 0.000 1.077 143 D HN 0.068 nan 8.370 nan 0.000 0.432 144 V N -0.058 119.896 119.914 0.068 0.000 2.461 144 V HA 0.676 4.795 4.120 -0.001 0.000 0.275 144 V C 0.817 177.037 176.094 0.211 0.000 1.047 144 V CA 0.115 62.544 62.300 0.216 0.000 0.955 144 V CB 1.580 33.534 31.823 0.220 0.000 0.988 144 V HN 0.434 nan 8.190 nan 0.000 0.471 145 A N 5.672 128.648 122.820 0.261 0.000 2.549 145 A HA 0.866 5.186 4.320 -0.001 0.000 0.297 145 A C -1.385 176.348 177.584 0.248 0.000 1.061 145 A CA -0.524 51.642 52.037 0.215 0.000 0.690 145 A CB 2.008 21.091 19.000 0.140 0.000 1.287 145 A HN 0.755 nan 8.150 nan 0.000 0.402 146 L N 2.770 124.123 121.223 0.217 0.000 2.482 146 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 146 L C -2.021 174.963 176.870 0.190 0.000 0.967 146 L CA -0.370 54.602 54.840 0.221 0.000 0.851 146 L CB 1.628 43.814 42.059 0.211 0.000 1.242 146 L HN 1.010 nan 8.230 nan 0.000 0.404 147 D N 1.730 122.242 120.400 0.186 0.000 2.570 147 D HA 0.441 5.080 4.640 -0.001 0.000 0.244 147 D C -0.354 176.026 176.300 0.133 0.000 1.178 147 D CA -0.454 53.648 54.000 0.169 0.000 0.881 147 D CB 1.676 42.533 40.800 0.095 0.000 1.453 147 D HN 0.370 nan 8.370 nan 0.000 0.447 148 S N -0.253 115.468 115.700 0.035 0.000 2.580 148 S HA 0.407 4.877 4.470 -0.001 0.000 0.274 148 S C 0.096 174.580 174.600 -0.194 0.000 1.329 148 S CA -0.675 57.358 58.200 -0.279 0.000 1.036 148 S CB 1.057 64.066 63.200 -0.319 0.000 0.919 148 S HN 0.398 nan 8.310 nan 0.000 0.515 149 E N 0.000 120.048 120.200 -0.253 0.000 2.725 149 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 149 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 149 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440