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 1jvk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.103 62.100 0.006 0.000 1.349 2 T CB 0.000 68.881 68.868 0.021 0.000 0.612 3 A N 3.771 126.584 122.820 -0.013 0.000 1.940 3 A HA 0.324 4.646 4.320 0.002 0.000 0.219 3 A C 0.945 178.515 177.584 -0.024 0.000 1.176 3 A CA 0.989 53.010 52.037 -0.027 0.000 0.631 3 A CB -0.421 18.551 19.000 -0.046 0.000 0.814 3 A HN 0.842 nan 8.150 nan 0.000 0.446 4 L N -0.407 120.808 121.223 -0.014 0.000 2.385 4 L HA 0.449 4.790 4.340 0.002 0.000 0.273 4 L C -1.063 175.814 176.870 0.012 0.000 0.990 4 L CA -0.485 54.346 54.840 -0.015 0.000 0.821 4 L CB 2.522 44.555 42.059 -0.043 0.000 1.279 4 L HN -0.050 nan 8.230 nan 0.000 0.412 5 T N 2.325 116.889 114.554 0.018 0.000 2.848 5 T HA 0.560 4.911 4.350 0.002 0.000 0.285 5 T C -0.841 173.889 174.700 0.051 0.000 0.995 5 T CA -0.746 61.374 62.100 0.033 0.000 0.970 5 T CB 1.812 70.695 68.868 0.025 0.000 0.976 5 T HN 0.583 nan 8.240 nan 0.000 0.441 6 Q N 1.755 121.593 119.800 0.063 0.000 2.495 6 Q HA 0.653 4.994 4.340 0.002 0.000 0.287 6 Q C -2.953 173.081 176.000 0.056 0.000 1.078 6 Q CA -2.558 53.298 55.803 0.088 0.000 0.793 6 Q CB 0.993 29.815 28.738 0.141 0.000 1.459 6 Q HN 0.285 nan 8.270 nan 0.000 0.422 7 P HA 0.059 nan 4.420 nan 0.000 0.271 7 P C -0.108 177.194 177.300 0.005 0.000 1.216 7 P CA 0.087 63.198 63.100 0.017 0.000 0.776 7 P CB 0.896 32.600 31.700 0.007 0.000 0.881 8 A N 2.810 125.622 122.820 -0.013 0.000 1.933 8 A HA -0.010 4.311 4.320 0.002 0.000 0.218 8 A C 1.029 178.587 177.584 -0.043 0.000 1.175 8 A CA 1.838 53.859 52.037 -0.027 0.000 0.628 8 A CB -0.722 18.258 19.000 -0.034 0.000 0.814 8 A HN 0.762 nan 8.150 nan 0.000 0.444 9 S N -2.227 113.442 115.700 -0.052 0.000 2.537 9 S HA 0.596 5.067 4.470 0.002 0.000 0.271 9 S C -0.865 173.693 174.600 -0.071 0.000 1.148 9 S CA -0.094 58.064 58.200 -0.070 0.000 0.868 9 S CB 1.382 64.517 63.200 -0.108 0.000 1.115 9 S HN 1.542 nan 8.310 nan 0.000 0.461 10 V N -0.895 118.976 119.914 -0.072 0.000 3.159 10 V HA 1.019 5.140 4.120 0.002 0.000 0.308 10 V C -0.459 175.587 176.094 -0.081 0.000 1.190 10 V CA -0.185 62.070 62.300 -0.075 0.000 1.037 10 V CB 1.202 32.981 31.823 -0.073 0.000 1.060 10 V HN 1.748 nan 8.190 nan 0.000 0.437 11 S N 0.767 116.422 115.700 -0.075 0.000 2.564 11 S HA 1.008 5.479 4.470 0.002 0.000 0.274 11 S C -0.376 174.197 174.600 -0.046 0.000 1.124 11 S CA 0.060 58.221 58.200 -0.065 0.000 0.869 11 S CB 1.685 64.840 63.200 -0.075 0.000 1.105 11 S HN 2.463 nan 8.310 nan 0.000 0.472 12 G N 0.759 109.541 108.800 -0.030 0.000 2.704 12 G HA2 0.619 4.580 3.960 0.002 0.000 0.293 12 G HA3 0.619 4.580 3.960 0.002 0.000 0.293 12 G C -0.758 174.144 174.900 0.002 0.000 1.421 12 G CA -0.271 44.814 45.100 -0.025 0.000 0.870 12 G HN 1.444 nan 8.290 nan 0.000 0.492 13 S N 0.525 116.228 115.700 0.005 0.000 2.616 13 S HA 0.729 5.200 4.470 0.002 0.000 0.277 13 S C -2.677 171.928 174.600 0.009 0.000 1.234 13 S CA -1.342 56.871 58.200 0.022 0.000 1.028 13 S CB 1.784 64.998 63.200 0.023 0.000 0.988 13 S HN 0.309 nan 8.310 nan 0.000 0.522 14 P HA 0.224 nan 4.420 nan 0.000 0.261 14 P C 1.095 178.392 177.300 -0.006 0.000 1.183 14 P CA 1.498 64.604 63.100 0.010 0.000 0.761 14 P CB 0.099 31.812 31.700 0.022 0.000 0.785 15 G N 1.953 110.740 108.800 -0.021 0.000 2.279 15 G HA2 -0.201 3.760 3.960 0.002 0.000 0.223 15 G HA3 -0.201 3.760 3.960 0.002 0.000 0.223 15 G C 0.205 175.080 174.900 -0.042 0.000 1.015 15 G CA 0.205 45.288 45.100 -0.029 0.000 0.621 15 G HN 0.702 nan 8.290 nan 0.000 0.506 16 Q N 0.643 120.418 119.800 -0.042 0.000 2.222 16 Q HA 0.781 5.122 4.340 0.002 0.000 0.211 16 Q C -0.188 175.765 176.000 -0.077 0.000 1.013 16 Q CA -0.152 55.620 55.803 -0.051 0.000 0.993 16 Q CB 1.057 29.771 28.738 -0.039 0.000 1.151 16 Q HN 0.196 nan 8.270 nan 0.000 0.544 17 S N 0.052 115.703 115.700 -0.083 0.000 2.608 17 S HA 0.685 5.156 4.470 0.002 0.000 0.291 17 S C -0.741 173.792 174.600 -0.113 0.000 1.146 17 S CA -0.788 57.345 58.200 -0.111 0.000 1.043 17 S CB 0.882 64.021 63.200 -0.102 0.000 1.037 17 S HN 0.553 nan 8.310 nan 0.000 0.520 18 I N 1.176 121.657 120.570 -0.148 0.000 2.802 18 I HA 0.454 4.625 4.170 0.002 0.000 0.298 18 I C -1.225 174.780 176.117 -0.187 0.000 1.176 18 I CA -0.129 61.081 61.300 -0.149 0.000 1.025 18 I CB 2.308 40.215 38.000 -0.154 0.000 1.243 18 I HN 0.505 nan 8.210 nan 0.000 0.424 19 T N 5.635 120.090 114.554 -0.164 0.000 2.807 19 T HA 0.573 4.924 4.350 0.002 0.000 0.279 19 T C -0.949 173.641 174.700 -0.184 0.000 0.993 19 T CA -0.401 61.587 62.100 -0.186 0.000 0.970 19 T CB 1.749 70.542 68.868 -0.125 0.000 0.950 19 T HN 0.257 nan 8.240 nan 0.000 0.441 20 V N 2.793 122.548 119.914 -0.265 0.000 2.459 20 V HA 0.629 4.750 4.120 0.002 0.000 0.295 20 V C -0.036 176.033 176.094 -0.041 0.000 1.029 20 V CA -0.720 61.477 62.300 -0.172 0.000 0.874 20 V CB 1.911 33.596 31.823 -0.230 0.000 0.985 20 V HN 0.931 nan 8.190 nan 0.000 0.438 21 S N 2.141 117.922 115.700 0.135 0.000 2.532 21 S HA 0.627 5.098 4.470 0.002 0.000 0.301 21 S C -0.755 174.026 174.600 0.302 0.000 1.083 21 S CA -0.454 57.891 58.200 0.241 0.000 1.025 21 S CB 1.708 64.980 63.200 0.121 0.000 1.056 21 S HN 0.793 nan 8.310 nan 0.000 0.494 22 c N 2.584 121.363 118.600 0.297 0.000 2.408 22 c HA 0.816 5.387 4.570 0.002 0.000 0.321 22 c C 0.524 174.663 174.090 0.082 0.000 1.245 22 c CA -0.614 55.798 56.329 0.138 0.000 1.523 22 c CB 0.859 43.359 42.510 -0.016 0.000 2.178 22 c HN 0.991 nan 8.230 nan 0.000 0.488 23 T N -0.076 114.507 114.554 0.049 0.000 2.918 23 T HA 0.711 5.062 4.350 0.002 0.000 0.286 23 T C 0.683 175.387 174.700 0.008 0.000 1.026 23 T CA 0.479 62.597 62.100 0.031 0.000 1.031 23 T CB 1.613 70.499 68.868 0.031 0.000 1.046 23 T HN 1.823 nan 8.240 nan 0.000 0.479 24 G N 0.513 109.314 108.800 0.002 0.000 2.192 24 G HA2 -0.275 3.686 3.960 0.002 0.000 0.193 24 G HA3 -0.275 3.686 3.960 0.002 0.000 0.193 24 G C 0.854 175.740 174.900 -0.024 0.000 0.999 24 G CA 0.440 45.532 45.100 -0.012 0.000 0.659 24 G HN 1.759 nan 8.290 nan 0.000 0.503 25 V N -1.177 118.724 119.914 -0.020 0.000 2.490 25 V HA -0.042 4.079 4.120 0.002 0.000 0.250 25 V C 2.380 178.459 176.094 -0.025 0.000 1.061 25 V CA 2.870 65.153 62.300 -0.029 0.000 1.064 25 V CB -0.765 31.050 31.823 -0.015 0.000 0.670 25 V HN 0.322 nan 8.190 nan 0.000 0.461 26 S N 1.396 117.090 115.700 -0.011 0.000 2.436 26 S HA -0.066 4.405 4.470 0.002 0.000 0.228 26 S C 2.075 176.662 174.600 -0.022 0.000 1.014 26 S CA 1.326 59.521 58.200 -0.008 0.000 0.950 26 S CB -0.251 62.953 63.200 0.006 0.000 0.784 26 S HN 0.949 nan 8.310 nan 0.000 0.504 27 S N 0.975 116.659 115.700 -0.027 0.000 2.522 27 S HA 0.127 4.598 4.470 0.002 0.000 0.227 27 S C 0.574 175.143 174.600 -0.052 0.000 0.986 27 S CA -0.032 58.149 58.200 -0.033 0.000 0.929 27 S CB -0.427 62.758 63.200 -0.026 0.000 0.769 27 S HN 0.199 nan 8.310 nan 0.000 0.529 28 I N 3.153 123.682 120.570 -0.068 0.000 2.471 28 I HA 0.248 4.419 4.170 0.002 0.000 0.286 28 I C 0.230 176.273 176.117 -0.123 0.000 1.079 28 I CA -1.373 59.867 61.300 -0.099 0.000 1.398 28 I CB 0.563 38.495 38.000 -0.113 0.000 1.403 28 I HN -0.014 nan 8.210 nan 0.000 0.530 29 V N 6.017 125.852 119.914 -0.133 0.000 2.521 29 V HA 0.312 4.433 4.120 0.002 0.000 0.286 29 V C 1.288 177.252 176.094 -0.216 0.000 1.034 29 V CA 0.558 62.772 62.300 -0.143 0.000 1.045 29 V CB 0.463 32.224 31.823 -0.103 0.000 0.974 29 V HN 1.121 nan 8.190 nan 0.000 0.480 30 G N 4.343 112.944 108.800 -0.333 0.000 2.225 30 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 30 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 30 G C 0.992 175.501 174.900 -0.651 0.000 1.024 30 G CA 0.759 45.445 45.100 -0.690 0.000 0.784 30 G HN 1.091 nan 8.290 nan 0.000 0.507 31 S N -1.367 114.096 115.700 -0.396 0.000 2.406 31 S HA 0.079 4.550 4.470 0.002 0.000 0.228 31 S C 1.594 176.161 174.600 -0.055 0.000 1.020 31 S CA 1.253 59.369 58.200 -0.140 0.000 0.965 31 S CB -0.293 62.855 63.200 -0.087 0.000 0.798 31 S HN 1.274 nan 8.310 nan 0.000 0.488 32 Y N 2.857 123.196 120.300 0.066 0.000 2.831 32 Y HA -0.416 4.135 4.550 0.001 0.000 0.469 32 Y C 1.601 177.521 175.900 0.033 0.000 1.152 32 Y CA 1.273 59.398 58.100 0.041 0.000 2.680 32 Y CB -1.475 37.004 38.460 0.032 0.000 1.183 32 Y HN 0.586 nan 8.280 nan 0.000 0.623 33 N N 1.175 120.016 118.700 0.236 0.000 2.214 33 N HA 0.153 4.894 4.740 0.002 0.000 0.214 33 N C -0.405 175.168 175.510 0.104 0.000 1.132 33 N CA 0.236 53.361 53.050 0.124 0.000 0.856 33 N CB -0.238 38.298 38.487 0.082 0.000 1.020 33 N HN 0.562 nan 8.380 nan 0.000 0.509 34 L N 1.139 122.435 121.223 0.122 0.000 2.821 34 L HA 0.272 4.613 4.340 0.002 0.000 0.239 34 L C -0.412 176.498 176.870 0.067 0.000 1.391 34 L CA -0.350 54.553 54.840 0.104 0.000 1.231 34 L CB -0.150 41.979 42.059 0.116 0.000 1.598 34 L HN -0.103 nan 8.230 nan 0.000 0.428 35 V N -0.564 119.377 119.914 0.044 0.000 2.407 35 V HA 0.382 4.503 4.120 0.002 0.000 0.278 35 V C 0.350 176.442 176.094 -0.004 0.000 1.037 35 V CA -0.181 62.109 62.300 -0.016 0.000 0.900 35 V CB 1.578 33.397 31.823 -0.006 0.000 0.983 35 V HN 0.385 nan 8.190 nan 0.000 0.459 36 S N 2.924 118.572 115.700 -0.087 0.000 2.599 36 S HA 0.707 5.178 4.470 0.002 0.000 0.294 36 S C -1.461 173.025 174.600 -0.190 0.000 1.094 36 S CA -0.649 57.514 58.200 -0.061 0.000 0.931 36 S CB 1.676 64.842 63.200 -0.057 0.000 1.093 36 S HN 0.644 nan 8.310 nan 0.000 0.488 37 W N 1.043 122.306 121.300 -0.061 0.000 2.702 37 W HA 0.643 5.303 4.660 0.001 0.000 0.331 37 W C -1.308 175.128 176.519 -0.140 0.000 1.049 37 W CA -0.457 56.914 57.345 0.044 0.000 1.230 37 W CB 1.003 30.526 29.460 0.105 0.000 1.408 37 W HN 0.555 nan 8.180 nan 0.000 0.492 38 Y N 1.366 121.946 120.300 0.466 0.000 2.446 38 Y HA 0.368 4.918 4.550 0.001 0.000 0.345 38 Y C -0.017 176.022 175.900 0.233 0.000 0.984 38 Y CA -1.240 57.048 58.100 0.314 0.000 1.058 38 Y CB 2.195 40.845 38.460 0.316 0.000 1.220 38 Y HN 0.282 nan 8.280 nan 0.000 0.455 39 Q N 2.848 122.749 119.800 0.168 0.000 2.312 39 Q HA 0.430 4.771 4.340 0.002 0.000 0.263 39 Q C -1.526 174.409 176.000 -0.109 0.000 0.995 39 Q CA -0.849 54.809 55.803 -0.242 0.000 0.853 39 Q CB 1.831 30.400 28.738 -0.282 0.000 1.300 39 Q HN 0.803 nan 8.270 nan 0.000 0.448 40 Q N 2.763 122.428 119.800 -0.224 0.000 2.275 40 Q HA 0.279 4.620 4.340 0.002 0.000 0.266 40 Q C -1.708 174.189 176.000 -0.172 0.000 1.002 40 Q CA -0.536 55.224 55.803 -0.071 0.000 0.761 40 Q CB 1.222 30.007 28.738 0.079 0.000 1.255 40 Q HN 0.764 nan 8.270 nan 0.000 0.446 41 H N 2.756 121.820 119.070 -0.011 0.000 2.482 41 H HA 0.372 4.929 4.556 0.003 0.000 0.344 41 H C -2.176 173.163 175.328 0.019 0.000 1.151 41 H CA -1.570 54.483 56.048 0.008 0.000 1.300 41 H CB 0.875 30.648 29.762 0.017 0.000 1.494 41 H HN 0.463 nan 8.280 nan 0.000 0.542 42 P HA 0.040 nan 4.420 nan 0.000 0.264 42 P C 0.782 178.128 177.300 0.077 0.000 1.193 42 P CA 0.970 64.125 63.100 0.091 0.000 0.763 42 P CB 0.583 32.339 31.700 0.092 0.000 0.810 43 G N 1.723 110.552 108.800 0.048 0.000 2.179 43 G HA2 -0.240 3.721 3.960 0.002 0.000 0.260 43 G HA3 -0.240 3.721 3.960 0.002 0.000 0.260 43 G C 0.072 174.988 174.900 0.028 0.000 0.977 43 G CA -0.050 45.069 45.100 0.032 0.000 0.641 43 G HN 0.555 nan 8.290 nan 0.000 0.533 44 K N 0.302 120.726 120.400 0.040 0.000 2.208 44 K HA 0.760 5.081 4.320 0.002 0.000 0.247 44 K C 0.573 177.184 176.600 0.019 0.000 0.953 44 K CA -0.246 56.064 56.287 0.038 0.000 0.837 44 K CB 1.995 34.540 32.500 0.075 0.000 1.131 44 K HN 0.449 nan 8.250 nan 0.000 0.431 45 A N 2.368 125.194 122.820 0.010 0.000 2.386 45 A HA 0.292 4.613 4.320 0.002 0.000 0.246 45 A C -2.257 175.335 177.584 0.013 0.000 1.089 45 A CA -0.958 51.071 52.037 -0.012 0.000 0.790 45 A CB -0.588 18.407 19.000 -0.008 0.000 1.042 45 A HN 0.372 nan 8.150 nan 0.000 0.497 46 P HA 0.187 nan 4.420 nan 0.000 0.268 46 P C -0.690 176.726 177.300 0.193 0.000 1.204 46 P CA 0.106 63.245 63.100 0.064 0.000 0.768 46 P CB 0.400 32.037 31.700 -0.105 0.000 0.842 47 K N 3.796 124.327 120.400 0.218 0.000 2.240 47 K HA 0.311 4.632 4.320 0.002 0.000 0.271 47 K C -0.549 176.166 176.600 0.191 0.000 1.018 47 K CA -0.907 55.486 56.287 0.176 0.000 0.874 47 K CB 0.343 32.895 32.500 0.087 0.000 1.098 47 K HN 0.267 nan 8.250 nan 0.000 0.458 48 L N 5.968 127.261 121.223 0.117 0.000 2.513 48 L HA 0.057 4.398 4.340 0.002 0.000 0.272 48 L C 0.059 176.861 176.870 -0.115 0.000 1.187 48 L CA 0.682 55.398 54.840 -0.207 0.000 0.895 48 L CB 0.368 42.346 42.059 -0.136 0.000 1.147 48 L HN 0.881 nan 8.230 nan 0.000 0.483 49 L N 2.893 124.040 121.223 -0.127 0.000 2.433 49 L HA 0.259 4.600 4.340 0.002 0.000 0.200 49 L C 0.507 177.383 176.870 0.010 0.000 1.059 49 L CA 0.586 55.364 54.840 -0.103 0.000 0.835 49 L CB -0.080 41.886 42.059 -0.155 0.000 1.076 49 L HN 0.784 nan 8.230 nan 0.000 0.481 50 T N -1.894 112.705 114.554 0.075 0.000 2.909 50 T HA 0.582 4.933 4.350 0.002 0.000 0.299 50 T C -1.073 173.725 174.700 0.164 0.000 1.073 50 T CA -0.586 61.587 62.100 0.122 0.000 0.999 50 T CB 2.189 71.150 68.868 0.156 0.000 1.098 50 T HN 0.141 nan 8.240 nan 0.000 0.477 51 Y N -1.229 119.079 120.300 0.013 0.000 2.615 51 Y HA 0.716 5.268 4.550 0.002 0.000 0.341 51 Y C 0.054 175.970 175.900 0.027 0.000 1.089 51 Y CA -1.447 56.653 58.100 -0.000 0.000 1.049 51 Y CB 0.780 39.225 38.460 -0.024 0.000 1.296 51 Y HN 0.876 nan 8.280 nan 0.000 0.470 52 E N 1.328 121.564 120.200 0.060 0.000 2.440 52 E HA -0.256 4.095 4.350 0.002 0.000 0.246 52 E C 0.298 176.864 176.600 -0.056 0.000 1.165 52 E CA 0.851 57.244 56.400 -0.011 0.000 0.726 52 E CB -1.238 28.429 29.700 -0.054 0.000 1.271 52 E HN 0.849 nan 8.360 nan 0.000 0.397 53 V N -1.524 118.393 119.914 0.006 0.000 0.582 53 V HA -0.512 3.609 4.120 0.002 0.000 0.092 53 V C 1.518 177.627 176.094 0.026 0.000 1.874 53 V CA 2.619 64.948 62.300 0.048 0.000 3.418 53 V CB -1.177 30.672 31.823 0.043 0.000 0.707 53 V HN 0.710 nan 8.190 nan 0.000 0.732 54 N N 0.520 119.190 118.700 -0.051 0.000 2.184 54 N HA 0.069 4.810 4.740 0.002 0.000 0.206 54 N C 0.258 175.686 175.510 -0.136 0.000 1.151 54 N CA 0.091 53.106 53.050 -0.059 0.000 0.878 54 N CB 0.254 38.717 38.487 -0.039 0.000 1.014 54 N HN 0.721 nan 8.380 nan 0.000 0.512 55 K N 1.100 121.313 120.400 -0.311 0.000 2.218 55 K HA 0.296 4.617 4.320 0.002 0.000 0.276 55 K C -0.196 176.193 176.600 -0.352 0.000 1.022 55 K CA -0.288 55.727 56.287 -0.453 0.000 0.946 55 K CB 1.486 33.400 32.500 -0.978 0.000 1.000 55 K HN 0.042 nan 8.250 nan 0.000 0.468 56 R N 2.946 123.382 120.500 -0.108 0.000 2.445 56 R HA 0.303 4.644 4.340 0.002 0.000 0.308 56 R C -2.134 174.279 176.300 0.188 0.000 0.961 56 R CA -1.821 54.314 56.100 0.058 0.000 0.862 56 R CB 1.230 31.566 30.300 0.061 0.000 1.144 56 R HN 0.510 nan 8.270 nan 0.000 0.447 57 P HA -0.008 nan 4.420 nan 0.000 0.274 57 P C 0.054 177.423 177.300 0.115 0.000 1.260 57 P CA -0.362 62.873 63.100 0.225 0.000 0.793 57 P CB 0.590 32.362 31.700 0.119 0.000 1.048 58 S N -1.144 114.604 115.700 0.080 0.000 2.639 58 S HA 0.157 4.628 4.470 0.002 0.000 0.252 58 S C 1.745 176.376 174.600 0.051 0.000 1.413 58 S CA 1.307 59.541 58.200 0.058 0.000 0.974 58 S CB -1.171 62.054 63.200 0.041 0.000 0.899 58 S HN 0.910 nan 8.310 nan 0.000 0.562 59 G N -0.190 108.638 108.800 0.047 0.000 2.650 59 G HA2 -0.292 3.669 3.960 0.002 0.000 0.245 59 G HA3 -0.292 3.669 3.960 0.002 0.000 0.245 59 G C 0.339 175.273 174.900 0.057 0.000 1.044 59 G CA 0.747 45.875 45.100 0.046 0.000 0.669 59 G HN 1.131 nan 8.290 nan 0.000 0.548 60 V N 1.974 121.921 119.914 0.054 0.000 2.508 60 V HA 0.486 4.607 4.120 0.002 0.000 0.281 60 V C 1.192 177.366 176.094 0.133 0.000 1.041 60 V CA 0.304 62.638 62.300 0.057 0.000 1.016 60 V CB 1.317 33.143 31.823 0.005 0.000 0.984 60 V HN 0.742 nan 8.190 nan 0.000 0.478 61 S N 3.123 118.960 115.700 0.228 0.000 2.568 61 S HA 0.009 4.480 4.470 0.002 0.000 0.282 61 S C 1.091 175.847 174.600 0.261 0.000 1.338 61 S CA -0.110 58.237 58.200 0.245 0.000 1.045 61 S CB 0.586 63.956 63.200 0.283 0.000 0.873 61 S HN 0.935 nan 8.310 nan 0.000 0.516 62 D N 3.316 123.796 120.400 0.134 0.000 2.378 62 D HA -0.043 4.598 4.640 0.002 0.000 0.227 62 D C 1.407 177.730 176.300 0.039 0.000 1.012 62 D CA 0.434 54.487 54.000 0.088 0.000 0.905 62 D CB -0.247 40.580 40.800 0.046 0.000 0.895 62 D HN 0.600 nan 8.370 nan 0.000 0.532 63 R N -0.806 119.695 120.500 0.000 0.000 2.189 63 R HA 0.068 4.409 4.340 0.002 0.000 0.223 63 R C -0.000 176.112 176.300 -0.313 0.000 1.092 63 R CA 0.379 56.361 56.100 -0.195 0.000 0.989 63 R CB -0.088 30.011 30.300 -0.335 0.000 0.876 63 R HN 0.183 nan 8.270 nan 0.000 0.457 64 F N 0.563 120.499 119.950 -0.025 0.000 2.410 64 F HA 0.189 4.717 4.527 0.002 0.000 0.349 64 F C 0.419 176.183 175.800 -0.059 0.000 1.117 64 F CA -0.560 57.411 58.000 -0.049 0.000 1.104 64 F CB 1.571 40.567 39.000 -0.008 0.000 1.122 64 F HN -0.167 nan 8.300 nan 0.000 0.483 65 S N 1.532 117.265 115.700 0.055 0.000 2.547 65 S HA 0.867 5.338 4.470 0.002 0.000 0.281 65 S C -0.616 173.962 174.600 -0.037 0.000 1.118 65 S CA -0.873 57.332 58.200 0.009 0.000 0.947 65 S CB 1.611 64.798 63.200 -0.021 0.000 1.053 65 S HN 0.897 nan 8.310 nan 0.000 0.482 66 G N 0.997 109.797 108.800 0.001 0.000 2.420 66 G HA2 0.710 4.671 3.960 0.002 0.000 0.331 66 G HA3 0.710 4.671 3.960 0.002 0.000 0.331 66 G C -0.523 174.405 174.900 0.048 0.000 1.168 66 G CA -0.608 44.511 45.100 0.033 0.000 0.936 66 G HN 1.441 nan 8.290 nan 0.000 0.479 67 S N 0.445 116.192 115.700 0.078 0.000 2.638 67 S HA 0.827 5.298 4.470 0.002 0.000 0.274 67 S C -1.199 173.465 174.600 0.107 0.000 1.157 67 S CA -0.990 57.250 58.200 0.066 0.000 0.826 67 S CB 2.728 65.945 63.200 0.029 0.000 1.139 67 S HN 0.693 nan 8.310 nan 0.000 0.474 68 K N 0.395 120.841 120.400 0.076 0.000 2.525 68 K HA 0.551 4.872 4.320 0.002 0.000 0.254 68 K C -1.895 174.737 176.600 0.054 0.000 0.934 68 K CA -0.265 56.070 56.287 0.079 0.000 0.802 68 K CB 2.122 34.668 32.500 0.076 0.000 1.295 68 K HN 0.927 nan 8.250 nan 0.000 0.433 69 S N 2.688 118.419 115.700 0.052 0.000 2.673 69 S HA 0.564 5.035 4.470 0.002 0.000 0.256 69 S C 0.243 174.865 174.600 0.036 0.000 1.141 69 S CA 0.661 58.883 58.200 0.037 0.000 1.109 69 S CB 0.434 63.653 63.200 0.031 0.000 1.101 69 S HN 1.165 nan 8.310 nan 0.000 0.471 70 G N 5.023 113.842 108.800 0.032 0.000 2.556 70 G HA2 -0.358 3.603 3.960 0.002 0.000 0.283 70 G HA3 -0.358 3.603 3.960 0.002 0.000 0.283 70 G C 0.544 175.462 174.900 0.030 0.000 1.177 70 G CA 0.527 45.644 45.100 0.029 0.000 0.978 70 G HN 0.901 nan 8.290 nan 0.000 0.554 71 N N 1.037 119.752 118.700 0.025 0.000 2.449 71 N HA 0.287 5.028 4.740 0.002 0.000 0.191 71 N C 0.459 175.986 175.510 0.029 0.000 1.161 71 N CA 1.362 54.425 53.050 0.021 0.000 0.863 71 N CB -0.010 38.486 38.487 0.015 0.000 0.980 71 N HN 0.814 nan 8.380 nan 0.000 0.458 72 S N -0.917 114.809 115.700 0.043 0.000 2.526 72 S HA 0.829 5.300 4.470 0.002 0.000 0.293 72 S C -1.143 173.511 174.600 0.090 0.000 1.092 72 S CA -0.593 57.645 58.200 0.063 0.000 0.980 72 S CB 1.450 64.686 63.200 0.060 0.000 1.048 72 S HN 0.182 nan 8.310 nan 0.000 0.483 73 A N 2.576 125.480 122.820 0.141 0.000 2.401 73 A HA 0.892 5.213 4.320 0.002 0.000 0.310 73 A C -0.628 177.188 177.584 0.386 0.000 1.075 73 A CA -0.651 51.522 52.037 0.225 0.000 0.746 73 A CB 1.852 20.973 19.000 0.202 0.000 1.277 73 A HN 0.817 nan 8.150 nan 0.000 0.425 74 S N -0.169 115.752 115.700 0.368 0.000 2.546 74 S HA 0.655 5.126 4.470 0.002 0.000 0.274 74 S C -1.459 173.052 174.600 -0.149 0.000 1.121 74 S CA -0.430 57.882 58.200 0.186 0.000 0.887 74 S CB 1.604 64.828 63.200 0.039 0.000 1.094 74 S HN 0.969 nan 8.310 nan 0.000 0.474 75 L N 2.361 123.144 121.223 -0.734 0.000 2.325 75 L HA 0.674 5.015 4.340 0.002 0.000 0.281 75 L C -0.743 175.818 176.870 -0.514 0.000 1.004 75 L CA 0.301 54.590 54.840 -0.919 0.000 0.823 75 L CB 1.531 42.562 42.059 -1.713 0.000 1.236 75 L HN 0.642 nan 8.230 nan 0.000 0.415 76 T N 6.478 120.845 114.554 -0.311 0.000 2.779 76 T HA 0.609 4.960 4.350 0.002 0.000 0.280 76 T C -0.256 174.295 174.700 -0.248 0.000 0.987 76 T CA -0.075 61.879 62.100 -0.242 0.000 0.966 76 T CB 0.752 69.521 68.868 -0.164 0.000 0.933 76 T HN 0.409 nan 8.240 nan 0.000 0.442 77 I N 3.347 123.737 120.570 -0.299 0.000 2.355 77 I HA 0.348 4.519 4.170 0.002 0.000 0.288 77 I C 0.664 176.589 176.117 -0.320 0.000 0.999 77 I CA -0.684 60.365 61.300 -0.419 0.000 1.163 77 I CB 1.492 39.203 38.000 -0.482 0.000 1.316 77 I HN 0.610 nan 8.210 nan 0.000 0.454 78 S N 3.821 119.338 115.700 -0.306 0.000 2.646 78 S HA 0.652 5.123 4.470 0.002 0.000 0.276 78 S C 0.833 175.313 174.600 -0.201 0.000 1.222 78 S CA -0.060 58.016 58.200 -0.206 0.000 1.014 78 S CB 1.587 64.695 63.200 -0.154 0.000 0.991 78 S HN 1.170 nan 8.310 nan 0.000 0.533 79 G N 0.870 109.590 108.800 -0.133 0.000 2.386 79 G HA2 -0.194 3.768 3.960 0.002 0.000 0.295 79 G HA3 -0.194 3.768 3.960 0.002 0.000 0.295 79 G C -0.199 174.636 174.900 -0.109 0.000 0.979 79 G CA -0.080 44.959 45.100 -0.102 0.000 1.193 79 G HN 0.901 nan 8.290 nan 0.000 0.508 80 L N 0.444 121.603 121.223 -0.106 0.000 2.601 80 L HA 0.251 4.592 4.340 0.002 0.000 0.277 80 L C 1.080 177.930 176.870 -0.033 0.000 1.219 80 L CA 0.655 55.442 54.840 -0.088 0.000 0.915 80 L CB 0.291 42.309 42.059 -0.069 0.000 1.160 80 L HN 0.740 nan 8.230 nan 0.000 0.494 81 Q N 3.645 123.443 119.800 -0.004 0.000 2.378 81 Q HA 0.721 5.062 4.340 0.002 0.000 0.276 81 Q C 0.650 176.698 176.000 0.079 0.000 1.083 81 Q CA -0.368 55.456 55.803 0.036 0.000 0.856 81 Q CB 0.891 29.653 28.738 0.039 0.000 1.383 81 Q HN 0.535 nan 8.270 nan 0.000 0.458 82 A N 0.943 123.813 122.820 0.084 0.000 1.892 82 A HA -0.281 4.040 4.320 0.002 0.000 0.218 82 A C 1.623 179.298 177.584 0.152 0.000 1.188 82 A CA 2.188 54.290 52.037 0.109 0.000 0.631 82 A CB -0.836 18.217 19.000 0.088 0.000 0.822 82 A HN 0.848 nan 8.150 nan 0.000 0.447 83 E N 0.741 121.032 120.200 0.152 0.000 2.396 83 E HA -0.117 4.234 4.350 0.002 0.000 0.200 83 E C 0.866 177.678 176.600 0.353 0.000 1.023 83 E CA 1.092 57.614 56.400 0.204 0.000 0.857 83 E CB -0.255 29.532 29.700 0.144 0.000 0.775 83 E HN 0.595 nan 8.360 nan 0.000 0.525 84 D N 0.593 121.173 120.400 0.299 0.000 2.347 84 D HA -0.067 4.574 4.640 0.002 0.000 0.213 84 D C 0.252 176.759 176.300 0.345 0.000 0.985 84 D CA 0.245 54.470 54.000 0.375 0.000 0.879 84 D CB -0.094 40.858 40.800 0.255 0.000 0.919 84 D HN 0.313 nan 8.370 nan 0.000 0.526 85 E N 0.730 121.088 120.200 0.264 0.000 2.415 85 E HA 0.291 4.642 4.350 0.002 0.000 0.260 85 E C -0.592 176.068 176.600 0.100 0.000 1.016 85 E CA -0.232 56.287 56.400 0.199 0.000 0.924 85 E CB 0.307 30.113 29.700 0.177 0.000 0.961 85 E HN 0.107 nan 8.360 nan 0.000 0.459 86 A N 4.562 127.398 122.820 0.027 0.000 2.456 86 A HA 0.263 4.584 4.320 0.002 0.000 0.294 86 A C -1.647 175.847 177.584 -0.150 0.000 1.057 86 A CA -0.928 50.955 52.037 -0.258 0.000 0.623 86 A CB 0.926 19.471 19.000 -0.758 0.000 1.338 86 A HN 0.617 nan 8.150 nan 0.000 0.464 87 D N 0.143 120.385 120.400 -0.265 0.000 2.210 87 D HA 0.586 5.227 4.640 0.002 0.000 0.249 87 D C -1.463 174.600 176.300 -0.394 0.000 1.062 87 D CA 0.872 54.744 54.000 -0.213 0.000 0.891 87 D CB 0.932 41.634 40.800 -0.164 0.000 1.186 87 D HN 0.347 nan 8.370 nan 0.000 0.432 88 Y N 1.104 121.311 120.300 -0.155 0.000 2.350 88 Y HA 0.318 4.869 4.550 0.002 0.000 0.338 88 Y C -0.610 175.288 175.900 -0.004 0.000 0.961 88 Y CA -0.843 57.299 58.100 0.069 0.000 1.100 88 Y CB 1.281 39.841 38.460 0.166 0.000 1.179 88 Y HN 0.229 nan 8.280 nan 0.000 0.454 89 Y N 2.135 122.719 120.300 0.473 0.000 2.341 89 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 89 Y C 0.346 176.373 175.900 0.211 0.000 0.965 89 Y CA -1.345 56.964 58.100 0.348 0.000 1.108 89 Y CB 1.148 39.804 38.460 0.328 0.000 1.180 89 Y HN 0.764 nan 8.280 nan 0.000 0.458 90 c N 1.175 119.666 118.600 -0.182 0.000 2.520 90 c HA 0.916 5.487 4.570 0.002 0.000 0.376 90 c C 0.333 174.255 174.090 -0.280 0.000 1.268 90 c CA -0.409 55.423 56.329 -0.829 0.000 2.414 90 c CB 0.302 41.944 42.510 -1.446 0.000 2.521 90 c HN 0.937 nan 8.230 nan 0.000 0.618 91 S N 0.717 116.200 115.700 -0.361 0.000 2.596 91 S HA 0.798 5.269 4.470 0.002 0.000 0.270 91 S C -0.934 173.497 174.600 -0.283 0.000 1.155 91 S CA -0.169 57.803 58.200 -0.380 0.000 0.827 91 S CB 1.455 64.278 63.200 -0.629 0.000 1.130 91 S HN 1.913 nan 8.310 nan 0.000 0.467 92 S N 0.006 115.551 115.700 -0.258 0.000 2.556 92 S HA 0.590 5.061 4.470 0.002 0.000 0.271 92 S C -1.624 172.921 174.600 -0.091 0.000 1.135 92 S CA -0.671 57.448 58.200 -0.135 0.000 0.858 92 S CB 1.113 64.241 63.200 -0.121 0.000 1.114 92 S HN 0.940 nan 8.310 nan 0.000 0.468 93 Y N 2.498 122.725 120.300 -0.121 0.000 2.397 93 Y HA 0.472 5.023 4.550 0.002 0.000 0.335 93 Y C -0.096 175.732 175.900 -0.121 0.000 1.213 93 Y CA 0.272 58.309 58.100 -0.105 0.000 1.391 93 Y CB 0.816 39.240 38.460 -0.061 0.000 1.293 93 Y HN 0.674 nan 8.280 nan 0.000 0.557 94 D N 3.855 123.693 120.400 -0.938 0.000 2.389 94 D HA 0.220 4.861 4.640 0.002 0.000 0.256 94 D C 0.843 176.649 176.300 -0.824 0.000 1.239 94 D CA 0.028 53.636 54.000 -0.653 0.000 0.925 94 D CB 0.795 41.365 40.800 -0.384 0.000 1.145 94 D HN 0.881 nan 8.370 nan 0.000 0.542 95 G N 1.680 110.126 108.800 -0.590 0.000 2.501 95 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 95 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 95 G C 1.336 176.116 174.900 -0.200 0.000 1.114 95 G CA 0.710 45.629 45.100 -0.301 0.000 0.757 95 G HN 0.478 nan 8.290 nan 0.000 0.559 96 S N 0.181 115.760 115.700 -0.202 0.000 2.453 96 S HA -0.045 4.426 4.470 0.002 0.000 0.231 96 S C 2.316 176.845 174.600 -0.118 0.000 1.005 96 S CA 1.606 59.731 58.200 -0.126 0.000 0.949 96 S CB -0.099 63.037 63.200 -0.107 0.000 0.774 96 S HN 0.559 nan 8.310 nan 0.000 0.510 97 S N -0.424 115.173 115.700 -0.172 0.000 2.666 97 S HA 0.128 4.599 4.470 0.002 0.000 0.239 97 S C 0.540 175.061 174.600 -0.131 0.000 1.031 97 S CA 0.720 58.842 58.200 -0.130 0.000 1.015 97 S CB -0.202 62.923 63.200 -0.124 0.000 0.981 97 S HN 0.665 nan 8.310 nan 0.000 0.547 98 T N -0.293 114.145 114.554 -0.193 0.000 3.708 98 T HA -0.166 4.185 4.350 0.002 0.000 0.375 98 T C 0.118 174.776 174.700 -0.070 0.000 0.763 98 T CA 0.888 62.930 62.100 -0.097 0.000 1.915 98 T CB -2.819 66.094 68.868 0.074 0.000 1.783 98 T HN 0.576 nan 8.240 nan 0.000 0.734 99 S N -1.223 114.323 115.700 -0.257 0.000 2.651 99 S HA 0.727 5.198 4.470 0.002 0.000 0.279 99 S C -0.030 174.461 174.600 -0.181 0.000 1.148 99 S CA -0.815 57.321 58.200 -0.108 0.000 0.837 99 S CB 2.096 65.249 63.200 -0.079 0.000 1.138 99 S HN 0.454 nan 8.310 nan 0.000 0.478 100 V N 2.253 122.124 119.914 -0.072 0.000 2.607 100 V HA 0.474 4.595 4.120 0.002 0.000 0.289 100 V C -0.097 175.870 176.094 -0.212 0.000 1.053 100 V CA -0.404 61.797 62.300 -0.166 0.000 0.996 100 V CB 1.223 32.921 31.823 -0.208 0.000 0.995 100 V HN 0.700 nan 8.190 nan 0.000 0.476 101 V N 2.218 121.959 119.914 -0.288 0.000 2.513 101 V HA 0.704 4.825 4.120 0.002 0.000 0.299 101 V C -0.876 175.034 176.094 -0.307 0.000 1.035 101 V CA -0.715 61.477 62.300 -0.181 0.000 0.889 101 V CB 1.450 33.198 31.823 -0.125 0.000 0.988 101 V HN 0.505 nan 8.190 nan 0.000 0.440 102 F N 2.164 122.072 119.950 -0.071 0.000 2.470 102 F HA 0.839 5.367 4.527 0.001 0.000 0.329 102 F C 1.257 177.056 175.800 -0.002 0.000 1.072 102 F CA 0.143 58.115 58.000 -0.046 0.000 0.989 102 F CB 1.816 40.757 39.000 -0.099 0.000 1.193 102 F HN 0.903 nan 8.300 nan 0.000 0.481 103 G N 0.158 109.082 108.800 0.205 0.000 2.653 103 G HA2 0.363 4.324 3.960 0.002 0.000 0.265 103 G HA3 0.363 4.324 3.960 0.002 0.000 0.265 103 G C 0.983 176.043 174.900 0.266 0.000 1.237 103 G CA -0.223 44.972 45.100 0.158 0.000 0.946 103 G HN 0.923 nan 8.290 nan 0.000 0.522 104 G N -1.549 107.354 108.800 0.172 0.000 2.744 104 G HA2 0.476 4.437 3.960 0.002 0.000 0.211 104 G HA3 0.476 4.437 3.960 0.002 0.000 0.211 104 G C 0.966 175.961 174.900 0.160 0.000 1.143 104 G CA 0.935 46.136 45.100 0.167 0.000 0.788 104 G HN 1.976 nan 8.290 nan 0.000 0.534 105 G N -1.568 107.261 108.800 0.047 0.000 2.719 105 G HA2 0.111 4.072 3.960 0.002 0.000 0.686 105 G HA3 0.111 4.072 3.960 0.002 0.000 0.686 105 G C -0.555 174.239 174.900 -0.176 0.000 1.201 105 G CA -0.357 44.502 45.100 -0.401 0.000 0.768 105 G HN 0.581 nan 8.290 nan 0.000 0.629 106 T N 2.401 116.863 114.554 -0.153 0.000 2.809 106 T HA 0.543 4.894 4.350 0.002 0.000 0.284 106 T C 0.402 175.094 174.700 -0.014 0.000 0.992 106 T CA -0.666 61.419 62.100 -0.026 0.000 0.957 106 T CB 1.162 70.071 68.868 0.069 0.000 0.942 106 T HN 0.786 nan 8.240 nan 0.000 0.439 107 K N 4.274 124.653 120.400 -0.035 0.000 2.310 107 K HA 0.389 4.710 4.320 0.002 0.000 0.290 107 K C -0.505 176.097 176.600 0.003 0.000 1.077 107 K CA -0.599 55.675 56.287 -0.022 0.000 0.922 107 K CB 0.594 33.060 32.500 -0.057 0.000 1.057 107 K HN 0.364 nan 8.250 nan 0.000 0.479 108 L N 3.512 124.784 121.223 0.081 0.000 2.282 108 L HA 0.264 4.605 4.340 0.002 0.000 0.288 108 L C -0.164 176.727 176.870 0.035 0.000 1.033 108 L CA -0.438 54.430 54.840 0.048 0.000 0.807 108 L CB 1.581 43.688 42.059 0.080 0.000 1.209 108 L HN 0.729 nan 8.230 nan 0.000 0.423 109 T N 2.640 117.180 114.554 -0.023 0.000 2.794 109 T HA 0.384 4.735 4.350 0.002 0.000 0.280 109 T C 0.064 174.775 174.700 0.017 0.000 0.987 109 T CA -0.357 61.730 62.100 -0.021 0.000 0.993 109 T CB 2.082 70.862 68.868 -0.147 0.000 0.939 109 T HN 0.214 nan 8.240 nan 0.000 0.449 110 V N 5.608 125.570 119.914 0.079 0.000 2.353 110 V HA 0.249 4.370 4.120 0.002 0.000 0.264 110 V C 0.388 176.571 176.094 0.149 0.000 1.049 110 V CA -0.721 61.633 62.300 0.090 0.000 0.896 110 V CB 0.154 32.037 31.823 0.100 0.000 1.025 110 V HN 0.740 nan 8.190 nan 0.000 0.475 111 L N 4.438 125.748 121.223 0.145 0.000 2.513 111 L HA 0.238 4.579 4.340 0.002 0.000 0.272 111 L C 1.438 178.441 176.870 0.222 0.000 1.187 111 L CA 0.550 55.548 54.840 0.264 0.000 0.895 111 L CB 0.185 42.368 42.059 0.207 0.000 1.147 111 L HN 0.757 nan 8.230 nan 0.000 0.483 112 G N 2.961 111.914 108.800 0.256 0.000 3.324 112 G HA2 0.296 4.257 3.960 0.002 0.000 0.251 112 G HA3 0.296 4.257 3.960 0.002 0.000 0.251 112 G C 0.058 174.940 174.900 -0.030 0.000 1.072 112 G CA 0.047 45.197 45.100 0.084 0.000 0.787 112 G HN 0.709 nan 8.290 nan 0.000 0.537 113 Q N -1.089 118.693 119.800 -0.029 0.000 2.829 113 Q HA 0.417 4.758 4.340 0.002 0.000 0.296 113 Q C -3.310 172.721 176.000 0.052 0.000 0.893 113 Q CA -1.709 54.043 55.803 -0.086 0.000 0.772 113 Q CB 0.595 29.170 28.738 -0.272 0.000 1.489 113 Q HN -0.084 nan 8.270 nan 0.000 0.420 114 P HA 0.142 nan 4.420 nan 0.000 0.272 114 P C -1.021 176.417 177.300 0.229 0.000 1.223 114 P CA -0.258 62.916 63.100 0.123 0.000 0.784 114 P CB 0.469 32.210 31.700 0.069 0.000 0.923 115 K N 0.727 121.271 120.400 0.239 0.000 2.380 115 K HA 0.480 4.801 4.320 0.002 0.000 0.267 115 K C -0.127 176.595 176.600 0.205 0.000 0.990 115 K CA 0.080 56.535 56.287 0.279 0.000 0.946 115 K CB 0.206 32.822 32.500 0.194 0.000 0.937 115 K HN 0.523 nan 8.250 nan 0.000 0.491 116 A N 1.279 124.222 122.820 0.205 0.000 2.466 116 A HA 0.559 4.880 4.320 0.002 0.000 0.284 116 A C -0.809 176.757 177.584 -0.030 0.000 1.049 116 A CA -0.754 51.344 52.037 0.101 0.000 0.760 116 A CB 1.137 20.213 19.000 0.126 0.000 1.274 116 A HN 0.694 nan 8.150 nan 0.000 0.412 117 A N 4.145 126.908 122.820 -0.095 0.000 2.425 117 A HA 0.695 5.016 4.320 0.002 0.000 0.242 117 A C -2.103 175.401 177.584 -0.132 0.000 1.077 117 A CA -1.086 50.806 52.037 -0.242 0.000 0.781 117 A CB -0.418 18.515 19.000 -0.111 0.000 1.020 117 A HN 0.603 nan 8.150 nan 0.000 0.494 118 P HA 0.095 nan 4.420 nan 0.000 0.268 118 P C -0.273 177.050 177.300 0.039 0.000 1.205 118 P CA 0.057 63.181 63.100 0.039 0.000 0.771 118 P CB 0.634 32.305 31.700 -0.048 0.000 0.858 119 S N 1.054 116.808 115.700 0.091 0.000 2.545 119 S HA 0.320 4.791 4.470 0.002 0.000 0.275 119 S C -0.038 174.602 174.600 0.066 0.000 1.299 119 S CA -0.435 57.801 58.200 0.060 0.000 1.048 119 S CB 0.278 63.519 63.200 0.068 0.000 0.938 119 S HN 0.200 nan 8.310 nan 0.000 0.496 120 V N 4.037 123.967 119.914 0.027 0.000 2.483 120 V HA 0.486 4.607 4.120 0.002 0.000 0.297 120 V C -0.312 175.785 176.094 0.004 0.000 1.027 120 V CA -0.592 61.719 62.300 0.020 0.000 0.855 120 V CB 2.048 33.854 31.823 -0.028 0.000 0.995 120 V HN 0.892 nan 8.190 nan 0.000 0.424 121 T N 6.155 120.732 114.554 0.038 0.000 2.841 121 T HA 0.620 4.971 4.350 0.002 0.000 0.285 121 T C -0.934 173.748 174.700 -0.029 0.000 0.991 121 T CA -0.338 61.736 62.100 -0.044 0.000 0.966 121 T CB 1.564 70.425 68.868 -0.011 0.000 0.962 121 T HN 0.376 nan 8.240 nan 0.000 0.438 122 L N 3.944 125.070 121.223 -0.160 0.000 2.322 122 L HA 0.774 5.115 4.340 0.002 0.000 0.281 122 L C -1.762 175.020 176.870 -0.148 0.000 1.014 122 L CA -0.677 54.155 54.840 -0.014 0.000 0.815 122 L CB 0.633 42.690 42.059 -0.003 0.000 1.247 122 L HN 0.526 nan 8.230 nan 0.000 0.421 123 F N 5.793 125.785 119.950 0.070 0.000 2.495 123 F HA 0.684 5.212 4.527 0.002 0.000 0.327 123 F C -1.995 173.798 175.800 -0.012 0.000 1.103 123 F CA -1.844 56.175 58.000 0.033 0.000 0.949 123 F CB 1.376 40.385 39.000 0.015 0.000 1.142 123 F HN 0.405 nan 8.300 nan 0.000 0.457 124 P HA 0.319 nan 4.420 nan 0.000 0.278 124 P C -2.774 174.388 177.300 -0.230 0.000 1.266 124 P CA -1.953 61.056 63.100 -0.152 0.000 0.807 124 P CB 0.297 31.997 31.700 -0.000 0.000 1.094 125 P HA 0.024 nan 4.420 nan 0.000 0.266 125 P C 0.266 177.444 177.300 -0.203 0.000 1.195 125 P CA 0.361 63.215 63.100 -0.411 0.000 0.768 125 P CB 0.117 31.422 31.700 -0.657 0.000 0.838 126 S N 0.833 116.460 115.700 -0.121 0.000 2.652 126 S HA 0.221 4.692 4.470 0.002 0.000 0.270 126 S C 1.225 175.804 174.600 -0.036 0.000 1.243 126 S CA -0.236 57.935 58.200 -0.048 0.000 0.999 126 S CB 0.708 63.884 63.200 -0.040 0.000 0.973 126 S HN 0.302 nan 8.310 nan 0.000 0.544 127 S N 0.806 116.506 115.700 -0.001 0.000 2.359 127 S HA -0.171 4.300 4.470 0.002 0.000 0.224 127 S C 1.765 176.364 174.600 -0.001 0.000 1.035 127 S CA 1.449 59.656 58.200 0.012 0.000 1.018 127 S CB -0.784 62.431 63.200 0.024 0.000 0.876 127 S HN 0.918 nan 8.310 nan 0.000 0.448 128 E N 1.334 121.528 120.200 -0.010 0.000 2.070 128 E HA -0.291 4.060 4.350 0.002 0.000 0.197 128 E C 2.103 178.689 176.600 -0.024 0.000 1.004 128 E CA 1.586 57.976 56.400 -0.016 0.000 0.805 128 E CB -0.187 29.500 29.700 -0.022 0.000 0.744 128 E HN 0.667 nan 8.360 nan 0.000 0.451 129 E N 0.165 120.341 120.200 -0.040 0.000 2.031 129 E HA -0.207 4.144 4.350 0.002 0.000 0.193 129 E C 2.340 178.918 176.600 -0.037 0.000 0.994 129 E CA 1.328 57.697 56.400 -0.052 0.000 0.800 129 E CB -0.129 29.520 29.700 -0.086 0.000 0.752 129 E HN 0.351 nan 8.360 nan 0.000 0.447 130 L N 0.579 121.785 121.223 -0.028 0.000 2.012 130 L HA -0.254 4.087 4.340 0.002 0.000 0.210 130 L C 2.881 179.759 176.870 0.015 0.000 1.073 130 L CA 1.534 56.377 54.840 0.004 0.000 0.748 130 L CB -0.624 41.456 42.059 0.036 0.000 0.891 130 L HN 0.246 nan 8.230 nan 0.000 0.431 131 Q N 0.712 120.519 119.800 0.012 0.000 2.173 131 Q HA -0.213 4.128 4.340 0.002 0.000 0.208 131 Q C 1.669 177.672 176.000 0.005 0.000 0.989 131 Q CA 2.076 57.886 55.803 0.011 0.000 0.872 131 Q CB -0.272 28.471 28.738 0.007 0.000 0.909 131 Q HN 0.480 nan 8.270 nan 0.000 0.420 132 A N -0.235 122.582 122.820 -0.004 0.000 2.411 132 A HA 0.212 4.533 4.320 0.002 0.000 0.251 132 A C 0.249 177.830 177.584 -0.006 0.000 1.317 132 A CA 0.388 52.421 52.037 -0.008 0.000 0.904 132 A CB -0.696 18.294 19.000 -0.017 0.000 0.993 132 A HN 0.561 nan 8.150 nan 0.000 0.504 133 N N -0.450 118.252 118.700 0.003 0.000 2.714 133 N HA -0.170 4.571 4.740 0.002 0.000 0.253 133 N C -0.545 174.965 175.510 0.000 0.000 1.024 133 N CA 1.451 54.506 53.050 0.009 0.000 0.726 133 N CB -1.119 37.375 38.487 0.011 0.000 0.908 133 N HN 0.704 nan 8.380 nan 0.000 0.542 134 K N -0.742 119.650 120.400 -0.013 0.000 2.509 134 K HA 0.816 5.137 4.320 0.002 0.000 0.266 134 K C -1.250 175.313 176.600 -0.062 0.000 0.987 134 K CA -0.397 55.871 56.287 -0.032 0.000 0.868 134 K CB 1.867 34.340 32.500 -0.045 0.000 1.421 134 K HN 0.123 nan 8.250 nan 0.000 0.444 135 A N 1.519 124.280 122.820 -0.098 0.000 3.307 135 A HA 0.287 4.608 4.320 0.002 0.000 0.289 135 A C -0.921 176.506 177.584 -0.261 0.000 1.138 135 A CA -0.581 51.335 52.037 -0.201 0.000 0.860 135 A CB 0.384 19.286 19.000 -0.163 0.000 1.318 135 A HN 0.466 nan 8.150 nan 0.000 0.551 136 T N 1.946 116.366 114.554 -0.225 0.000 2.856 136 T HA 0.527 4.878 4.350 0.002 0.000 0.292 136 T C -0.145 174.410 174.700 -0.242 0.000 0.980 136 T CA -0.007 61.974 62.100 -0.199 0.000 1.091 136 T CB 0.822 69.616 68.868 -0.124 0.000 0.936 136 T HN 0.272 nan 8.240 nan 0.000 0.503 137 L N 3.534 124.618 121.223 -0.232 0.000 2.322 137 L HA 0.610 4.951 4.340 0.002 0.000 0.279 137 L C -0.311 176.617 176.870 0.097 0.000 1.036 137 L CA -0.493 54.284 54.840 -0.105 0.000 0.807 137 L CB 1.754 43.758 42.059 -0.093 0.000 1.226 137 L HN 0.429 nan 8.230 nan 0.000 0.433 138 V N 1.235 121.298 119.914 0.248 0.000 2.531 138 V HA 0.352 4.473 4.120 0.002 0.000 0.301 138 V C -0.650 175.729 176.094 0.475 0.000 1.034 138 V CA -0.719 61.778 62.300 0.328 0.000 0.865 138 V CB 1.872 33.754 31.823 0.099 0.000 0.995 138 V HN 0.857 nan 8.190 nan 0.000 0.424 139 c N 7.195 126.091 118.600 0.494 0.000 2.225 139 c HA 0.672 5.243 4.570 0.002 0.000 0.323 139 c C -0.182 174.067 174.090 0.265 0.000 1.164 139 c CA -0.587 55.927 56.329 0.309 0.000 1.565 139 c CB -0.565 42.017 42.510 0.120 0.000 2.124 139 c HN 0.836 nan 8.230 nan 0.000 0.461 140 L N 7.508 128.907 121.223 0.292 0.000 2.319 140 L HA 0.636 4.977 4.340 0.002 0.000 0.280 140 L C -0.481 176.509 176.870 0.201 0.000 1.099 140 L CA 0.466 55.459 54.840 0.253 0.000 0.828 140 L CB 0.584 42.830 42.059 0.311 0.000 1.150 140 L HN 0.628 nan 8.230 nan 0.000 0.442 141 I N 5.250 125.950 120.570 0.217 0.000 2.439 141 I HA 0.454 4.625 4.170 0.002 0.000 0.283 141 I C -0.417 175.944 176.117 0.407 0.000 1.023 141 I CA -0.110 61.333 61.300 0.239 0.000 1.100 141 I CB 1.448 39.540 38.000 0.154 0.000 1.238 141 I HN 0.722 nan 8.210 nan 0.000 0.445 142 S N 2.539 118.446 115.700 0.345 0.000 2.661 142 S HA 0.534 5.005 4.470 0.002 0.000 0.285 142 S C -0.430 174.309 174.600 0.231 0.000 1.138 142 S CA -0.765 57.594 58.200 0.265 0.000 0.855 142 S CB 2.029 65.316 63.200 0.145 0.000 1.136 142 S HN 0.673 nan 8.310 nan 0.000 0.484 143 D N 0.063 120.510 120.400 0.077 0.000 2.772 143 D HA -0.148 4.493 4.640 0.002 0.000 0.233 143 D C -0.315 176.065 176.300 0.133 0.000 1.143 143 D CA 1.278 55.309 54.000 0.051 0.000 0.700 143 D CB -1.970 38.863 40.800 0.055 0.000 1.076 143 D HN 0.594 nan 8.370 nan 0.000 0.430 144 F N -0.779 119.257 119.950 0.144 0.000 2.425 144 F HA 0.704 5.232 4.527 0.002 0.000 0.331 144 F C -0.394 175.644 175.800 0.397 0.000 1.085 144 F CA -1.348 56.732 58.000 0.134 0.000 1.028 144 F CB 1.227 40.248 39.000 0.036 0.000 1.177 144 F HN -0.077 nan 8.300 nan 0.000 0.487 145 Y N 2.595 123.149 120.300 0.423 0.000 2.376 145 Y HA 0.458 5.009 4.550 0.001 0.000 0.321 145 Y C -3.093 173.049 175.900 0.403 0.000 1.189 145 Y CA -2.517 55.812 58.100 0.381 0.000 1.069 145 Y CB 2.062 40.667 38.460 0.242 0.000 1.292 145 Y HN 0.460 nan 8.280 nan 0.000 0.430 146 P HA 0.171 nan 4.420 nan 0.000 0.271 146 P C 0.161 177.389 177.300 -0.120 0.000 1.233 146 P CA 0.301 63.059 63.100 -0.571 0.000 0.789 146 P CB 0.746 32.153 31.700 -0.488 0.000 0.951 147 G N 0.298 108.812 108.800 -0.476 0.000 3.392 147 G HA2 0.386 4.347 3.960 0.002 0.000 0.247 147 G HA3 0.386 4.347 3.960 0.002 0.000 0.247 147 G C -0.110 174.714 174.900 -0.127 0.000 1.161 147 G CA 0.089 44.806 45.100 -0.638 0.000 1.739 147 G HN 0.627 nan 8.290 nan 0.000 0.619 148 A N 0.071 122.893 122.820 0.003 0.000 2.359 148 A HA 0.792 5.113 4.320 0.002 0.000 0.303 148 A C -0.461 177.020 177.584 -0.171 0.000 1.066 148 A CA -0.515 51.472 52.037 -0.084 0.000 0.730 148 A CB 1.777 20.666 19.000 -0.185 0.000 1.211 148 A HN 1.118 nan 8.150 nan 0.000 0.439 149 V N -0.795 119.024 119.914 -0.157 0.000 3.159 149 V HA 0.952 5.073 4.120 0.002 0.000 0.308 149 V C -0.457 175.560 176.094 -0.127 0.000 1.190 149 V CA -0.638 61.526 62.300 -0.226 0.000 1.037 149 V CB 1.544 33.110 31.823 -0.429 0.000 1.060 149 V HN 0.778 nan 8.190 nan 0.000 0.437 150 T N 1.146 115.634 114.554 -0.110 0.000 2.893 150 T HA 0.747 5.098 4.350 0.002 0.000 0.293 150 T C -0.956 173.709 174.700 -0.058 0.000 1.027 150 T CA -0.451 61.611 62.100 -0.062 0.000 0.988 150 T CB 1.775 70.614 68.868 -0.049 0.000 1.043 150 T HN 0.811 nan 8.240 nan 0.000 0.461 151 V N 2.013 121.915 119.914 -0.020 0.000 2.588 151 V HA 0.876 4.997 4.120 0.002 0.000 0.304 151 V C -0.327 175.786 176.094 0.032 0.000 1.042 151 V CA -0.769 61.520 62.300 -0.019 0.000 0.877 151 V CB 1.609 33.455 31.823 0.038 0.000 0.996 151 V HN 1.113 nan 8.190 nan 0.000 0.425 152 A N 3.936 126.741 122.820 -0.026 0.000 2.386 152 A HA 0.895 5.216 4.320 0.002 0.000 0.311 152 A C -1.785 175.797 177.584 -0.003 0.000 1.068 152 A CA -0.522 51.546 52.037 0.051 0.000 0.743 152 A CB 1.173 20.185 19.000 0.019 0.000 1.258 152 A HN 0.757 nan 8.150 nan 0.000 0.429 153 W N 0.853 122.165 121.300 0.019 0.000 2.639 153 W HA 0.658 5.319 4.660 0.001 0.000 0.347 153 W C 0.177 176.711 176.519 0.026 0.000 1.067 153 W CA -0.278 57.094 57.345 0.045 0.000 1.218 153 W CB 1.959 31.463 29.460 0.074 0.000 1.393 153 W HN 0.567 nan 8.180 nan 0.000 0.557 154 K N 1.496 122.051 120.400 0.260 0.000 2.345 154 K HA 0.646 4.967 4.320 0.002 0.000 0.255 154 K C 0.358 176.947 176.600 -0.018 0.000 0.934 154 K CA -0.428 55.912 56.287 0.089 0.000 0.801 154 K CB 2.022 34.531 32.500 0.015 0.000 1.137 154 K HN 0.557 nan 8.250 nan 0.000 0.424 155 A N 2.923 125.591 122.820 -0.253 0.000 2.385 155 A HA -0.061 4.260 4.320 0.002 0.000 0.197 155 A C 1.208 178.351 177.584 -0.735 0.000 1.531 155 A CA 1.136 52.627 52.037 -0.910 0.000 0.620 155 A CB -0.388 18.020 19.000 -0.987 0.000 1.090 155 A HN 0.825 nan 8.150 nan 0.000 0.497 156 D N -1.741 118.376 120.400 -0.472 0.000 2.165 156 D HA 0.038 4.679 4.640 0.002 0.000 0.213 156 D C 1.614 177.864 176.300 -0.085 0.000 0.983 156 D CA 1.764 55.678 54.000 -0.144 0.000 0.881 156 D CB 0.328 41.185 40.800 0.094 0.000 1.028 156 D HN 0.337 nan 8.370 nan 0.000 0.457 157 S N -0.918 114.751 115.700 -0.051 0.000 2.728 157 S HA 0.053 4.524 4.470 0.002 0.000 0.257 157 S C 0.232 174.816 174.600 -0.027 0.000 1.060 157 S CA -0.322 57.860 58.200 -0.030 0.000 1.126 157 S CB 0.383 63.576 63.200 -0.013 0.000 1.099 157 S HN 0.148 nan 8.310 nan 0.000 0.617 158 S N 3.268 118.945 115.700 -0.038 0.000 2.452 158 S HA 0.568 5.039 4.470 0.002 0.000 0.284 158 S C -2.899 171.687 174.600 -0.024 0.000 1.171 158 S CA -1.446 56.740 58.200 -0.022 0.000 1.064 158 S CB 0.673 63.868 63.200 -0.008 0.000 0.967 158 S HN 0.052 nan 8.310 nan 0.000 0.484 159 P HA 0.160 nan 4.420 nan 0.000 0.269 159 P C -1.039 176.287 177.300 0.043 0.000 1.217 159 P CA -0.360 62.759 63.100 0.033 0.000 0.783 159 P CB 0.440 32.159 31.700 0.032 0.000 0.898 160 V N 2.582 122.551 119.914 0.091 0.000 2.769 160 V HA 0.449 4.570 4.120 0.002 0.000 0.312 160 V C 0.194 176.334 176.094 0.078 0.000 1.061 160 V CA -0.385 61.966 62.300 0.085 0.000 0.931 160 V CB 1.987 33.887 31.823 0.129 0.000 1.010 160 V HN 0.434 nan 8.190 nan 0.000 0.433 161 K N 2.526 122.951 120.400 0.041 0.000 3.157 161 K HA 0.713 5.034 4.320 0.002 0.000 0.173 161 K C -0.932 175.667 176.600 -0.001 0.000 1.127 161 K CA -0.080 56.220 56.287 0.023 0.000 0.849 161 K CB 1.631 34.147 32.500 0.025 0.000 1.038 161 K HN 0.928 nan 8.250 nan 0.000 0.603 162 A N -0.722 122.082 122.820 -0.026 0.000 2.596 162 A HA 0.562 4.883 4.320 0.002 0.000 0.305 162 A C 0.368 177.905 177.584 -0.079 0.000 1.032 162 A CA 0.016 52.029 52.037 -0.039 0.000 0.776 162 A CB 0.733 19.726 19.000 -0.012 0.000 1.253 162 A HN 0.547 nan 8.150 nan 0.000 0.402 163 G N -0.014 108.729 108.800 -0.095 0.000 2.143 163 G HA2 0.140 4.101 3.960 0.002 0.000 0.248 163 G HA3 0.140 4.101 3.960 0.002 0.000 0.248 163 G C 0.631 175.389 174.900 -0.237 0.000 0.991 163 G CA 0.633 45.653 45.100 -0.133 0.000 0.689 163 G HN 2.380 nan 8.290 nan 0.000 0.522 164 V N -2.723 117.045 119.914 -0.243 0.000 2.427 164 V HA 0.921 5.042 4.120 0.002 0.000 0.286 164 V C -0.292 175.603 176.094 -0.332 0.000 1.034 164 V CA -1.131 60.964 62.300 -0.341 0.000 0.893 164 V CB 1.946 33.615 31.823 -0.258 0.000 0.982 164 V HN 0.209 nan 8.190 nan 0.000 0.452 165 E N 2.790 122.659 120.200 -0.553 0.000 2.317 165 E HA 0.656 5.007 4.350 0.002 0.000 0.270 165 E C -0.950 175.395 176.600 -0.425 0.000 0.885 165 E CA -0.613 55.460 56.400 -0.545 0.000 0.760 165 E CB 2.439 31.653 29.700 -0.810 0.000 1.227 165 E HN 0.831 nan 8.360 nan 0.000 0.434 166 T N 1.052 115.515 114.554 -0.152 0.000 2.991 166 T HA 0.330 4.681 4.350 0.002 0.000 0.303 166 T C -0.213 174.532 174.700 0.075 0.000 1.015 166 T CA -0.764 61.345 62.100 0.014 0.000 1.007 166 T CB 1.454 70.357 68.868 0.058 0.000 1.034 166 T HN 0.553 nan 8.240 nan 0.000 0.446 167 T N 1.178 115.823 114.554 0.150 0.000 2.868 167 T HA 0.415 4.766 4.350 0.002 0.000 0.292 167 T C 0.029 174.814 174.700 0.142 0.000 1.028 167 T CA -0.996 61.195 62.100 0.151 0.000 1.059 167 T CB 0.417 69.390 68.868 0.175 0.000 0.991 167 T HN 0.302 nan 8.240 nan 0.000 0.531 168 K N 2.578 123.053 120.400 0.126 0.000 2.379 168 K HA 0.214 4.535 4.320 0.002 0.000 0.284 168 K C -2.429 174.276 176.600 0.176 0.000 1.044 168 K CA -1.468 54.897 56.287 0.129 0.000 0.974 168 K CB 0.039 32.601 32.500 0.102 0.000 0.962 168 K HN 0.495 nan 8.250 nan 0.000 0.474 169 P HA -0.083 nan 4.420 nan 0.000 0.261 169 P C -0.344 177.137 177.300 0.303 0.000 1.173 169 P CA 0.424 63.717 63.100 0.321 0.000 0.760 169 P CB 0.490 32.423 31.700 0.389 0.000 0.783 170 S N 2.262 118.116 115.700 0.257 0.000 2.536 170 S HA 0.478 4.949 4.470 0.002 0.000 0.298 170 S C -0.590 174.003 174.600 -0.013 0.000 1.083 170 S CA -1.012 57.287 58.200 0.166 0.000 0.995 170 S CB 1.434 64.686 63.200 0.088 0.000 1.058 170 S HN 0.303 nan 8.310 nan 0.000 0.488 171 K N 1.867 122.147 120.400 -0.200 0.000 2.276 171 K HA 0.277 4.598 4.320 0.002 0.000 0.283 171 K C -0.112 176.286 176.600 -0.337 0.000 1.044 171 K CA -0.360 55.536 56.287 -0.652 0.000 0.944 171 K CB 0.468 32.599 32.500 -0.614 0.000 1.012 171 K HN 0.625 nan 8.250 nan 0.000 0.472 172 Q N 0.833 120.432 119.800 -0.335 0.000 2.293 172 Q HA 0.094 4.435 4.340 0.002 0.000 0.216 172 Q C 1.230 177.135 176.000 -0.159 0.000 1.003 172 Q CA -0.020 55.672 55.803 -0.184 0.000 0.995 172 Q CB 1.334 29.990 28.738 -0.137 0.000 1.172 172 Q HN 0.876 nan 8.270 nan 0.000 0.518 173 S N -0.600 115.037 115.700 -0.104 0.000 2.419 173 S HA -0.194 4.277 4.470 0.002 0.000 0.235 173 S C 0.912 175.458 174.600 -0.091 0.000 1.019 173 S CA 1.744 59.893 58.200 -0.084 0.000 0.982 173 S CB -0.560 62.606 63.200 -0.057 0.000 0.789 173 S HN 0.747 nan 8.310 nan 0.000 0.490 174 N N 0.369 119.008 118.700 -0.101 0.000 2.313 174 N HA 0.122 4.863 4.740 0.002 0.000 0.207 174 N C -0.035 175.390 175.510 -0.140 0.000 1.141 174 N CA 0.215 53.204 53.050 -0.101 0.000 0.830 174 N CB -0.342 38.098 38.487 -0.079 0.000 1.008 174 N HN 0.210 nan 8.380 nan 0.000 0.481 175 N N -0.488 118.106 118.700 -0.178 0.000 2.815 175 N HA -0.185 4.556 4.740 0.002 0.000 0.247 175 N C -0.991 174.351 175.510 -0.281 0.000 1.030 175 N CA 1.207 54.119 53.050 -0.230 0.000 0.881 175 N CB -0.778 37.601 38.487 -0.181 0.000 1.134 175 N HN 0.548 nan 8.380 nan 0.000 0.582 176 K N -0.907 119.348 120.400 -0.242 0.000 2.177 176 K HA 0.483 4.804 4.320 0.002 0.000 0.238 176 K C -0.297 176.075 176.600 -0.381 0.000 1.015 176 K CA -0.546 55.657 56.287 -0.140 0.000 0.922 176 K CB 0.697 33.167 32.500 -0.049 0.000 1.127 176 K HN 0.009 nan 8.250 nan 0.000 0.469 177 Y N -0.323 119.723 120.300 -0.425 0.000 2.453 177 Y HA 0.575 5.126 4.550 0.001 0.000 0.326 177 Y C -0.046 175.356 175.900 -0.831 0.000 1.186 177 Y CA -0.786 56.907 58.100 -0.679 0.000 1.200 177 Y CB 1.973 39.931 38.460 -0.836 0.000 1.247 177 Y HN 0.536 nan 8.280 nan 0.000 0.482 178 A N 0.901 123.573 122.820 -0.246 0.000 2.515 178 A HA 0.949 5.270 4.320 0.002 0.000 0.298 178 A C -1.462 176.276 177.584 0.255 0.000 1.059 178 A CA -0.216 51.855 52.037 0.057 0.000 0.698 178 A CB 1.323 20.351 19.000 0.046 0.000 1.289 178 A HN 0.968 nan 8.150 nan 0.000 0.404 179 A N 0.455 123.511 122.820 0.392 0.000 2.602 179 A HA 0.942 5.263 4.320 0.002 0.000 0.290 179 A C -0.480 177.260 177.584 0.260 0.000 1.114 179 A CA 0.080 52.305 52.037 0.312 0.000 0.683 179 A CB 1.197 20.411 19.000 0.358 0.000 1.281 179 A HN 2.217 nan 8.150 nan 0.000 0.416 180 S N -0.274 115.566 115.700 0.233 0.000 2.547 180 S HA 0.757 5.228 4.470 0.002 0.000 0.281 180 S C -0.645 174.132 174.600 0.294 0.000 1.118 180 S CA -0.445 57.904 58.200 0.248 0.000 0.947 180 S CB 1.595 64.920 63.200 0.209 0.000 1.053 180 S HN 1.472 nan 8.310 nan 0.000 0.482 181 S N 1.895 117.792 115.700 0.328 0.000 2.449 181 S HA 0.712 5.183 4.470 0.002 0.000 0.310 181 S C -1.244 173.618 174.600 0.437 0.000 1.096 181 S CA -0.705 57.701 58.200 0.342 0.000 1.095 181 S CB 0.083 63.560 63.200 0.462 0.000 1.007 181 S HN 0.737 nan 8.310 nan 0.000 0.474 182 Y N 3.174 123.538 120.300 0.106 0.000 2.409 182 Y HA 0.797 5.348 4.550 0.001 0.000 0.343 182 Y C -0.989 174.721 175.900 -0.316 0.000 0.973 182 Y CA -1.732 56.335 58.100 -0.055 0.000 1.064 182 Y CB 0.793 39.219 38.460 -0.056 0.000 1.207 182 Y HN 0.431 nan 8.280 nan 0.000 0.452 183 L N 3.682 124.588 121.223 -0.528 0.000 2.276 183 L HA 0.554 4.895 4.340 0.002 0.000 0.286 183 L C -0.270 176.386 176.870 -0.356 0.000 1.024 183 L CA -0.306 54.113 54.840 -0.702 0.000 0.826 183 L CB 1.213 42.518 42.059 -1.257 0.000 1.211 183 L HN 0.801 nan 8.230 nan 0.000 0.422 184 S N 6.291 121.857 115.700 -0.224 0.000 2.430 184 S HA 0.741 5.212 4.470 0.002 0.000 0.289 184 S C -0.477 174.051 174.600 -0.120 0.000 1.143 184 S CA -0.632 57.497 58.200 -0.118 0.000 1.067 184 S CB -0.150 63.030 63.200 -0.033 0.000 0.964 184 S HN 0.581 nan 8.310 nan 0.000 0.485 185 L N 2.680 123.834 121.223 -0.115 0.000 2.250 185 L HA 0.849 5.190 4.340 0.002 0.000 0.252 185 L C 0.168 177.035 176.870 -0.005 0.000 1.054 185 L CA -0.948 53.864 54.840 -0.047 0.000 0.856 185 L CB 0.478 42.515 42.059 -0.036 0.000 1.443 185 L HN 0.535 nan 8.230 nan 0.000 0.427 186 T N -3.514 111.070 114.554 0.050 0.000 2.922 186 T HA 0.525 4.876 4.350 0.002 0.000 0.285 186 T C -1.999 172.773 174.700 0.121 0.000 1.005 186 T CA -1.605 60.533 62.100 0.064 0.000 1.061 186 T CB 1.165 70.074 68.868 0.067 0.000 1.007 186 T HN 0.578 nan 8.240 nan 0.000 0.502 187 P HA -0.172 nan 4.420 nan 0.000 0.216 187 P C 1.523 178.953 177.300 0.218 0.000 1.150 187 P CA 0.966 64.186 63.100 0.201 0.000 0.843 187 P CB 0.084 31.866 31.700 0.137 0.000 0.787 188 E N 0.337 120.621 120.200 0.140 0.000 2.023 188 E HA -0.256 4.095 4.350 0.002 0.000 0.196 188 E C 2.026 178.714 176.600 0.147 0.000 1.003 188 E CA 1.627 58.093 56.400 0.109 0.000 0.809 188 E CB -0.403 29.342 29.700 0.076 0.000 0.755 188 E HN 0.291 nan 8.360 nan 0.000 0.449 189 Q N -0.104 119.809 119.800 0.189 0.000 2.045 189 Q HA -0.192 4.150 4.340 0.002 0.000 0.206 189 Q C 2.074 178.333 176.000 0.431 0.000 0.991 189 Q CA 1.945 57.919 55.803 0.285 0.000 0.851 189 Q CB -0.563 28.327 28.738 0.254 0.000 0.911 189 Q HN 0.546 nan 8.270 nan 0.000 0.418 190 W N 1.685 123.073 121.300 0.147 0.000 2.317 190 W HA -0.265 4.396 4.660 0.002 0.000 0.318 190 W C 1.455 178.109 176.519 0.226 0.000 1.227 190 W CA 1.124 58.545 57.345 0.127 0.000 1.269 190 W CB -0.012 29.445 29.460 -0.005 0.000 1.155 190 W HN 0.034 nan 8.180 nan 0.000 0.484 191 K N 0.536 120.948 120.400 0.021 0.000 2.097 191 K HA -0.188 4.133 4.320 0.002 0.000 0.206 191 K C 2.241 178.767 176.600 -0.123 0.000 1.049 191 K CA 1.634 57.831 56.287 -0.150 0.000 0.933 191 K CB -1.198 31.294 32.500 -0.012 0.000 0.717 191 K HN 0.224 nan 8.250 nan 0.000 0.442 192 S N 0.361 116.043 115.700 -0.031 0.000 2.419 192 S HA -0.146 4.325 4.470 0.002 0.000 0.235 192 S C 0.471 174.904 174.600 -0.278 0.000 1.019 192 S CA 0.834 58.945 58.200 -0.148 0.000 0.982 192 S CB -0.120 62.968 63.200 -0.186 0.000 0.789 192 S HN 0.372 nan 8.310 nan 0.000 0.490 193 H N -0.647 118.379 119.070 -0.073 0.000 2.567 193 H HA 0.556 5.114 4.556 0.002 0.000 0.345 193 H C 1.061 176.288 175.328 -0.168 0.000 1.169 193 H CA -0.727 55.246 56.048 -0.124 0.000 1.227 193 H CB 0.948 30.583 29.762 -0.211 0.000 1.607 193 H HN 0.032 nan 8.280 nan 0.000 0.534 194 R N 0.276 120.769 120.500 -0.012 0.000 2.276 194 R HA 0.252 4.593 4.340 0.002 0.000 0.196 194 R C -0.288 175.994 176.300 -0.030 0.000 0.961 194 R CA 0.349 56.416 56.100 -0.054 0.000 1.024 194 R CB 0.546 30.825 30.300 -0.036 0.000 0.940 194 R HN 0.286 nan 8.270 nan 0.000 0.480 195 S N -1.097 114.601 115.700 -0.004 0.000 2.547 195 S HA 0.462 4.933 4.470 0.002 0.000 0.270 195 S C -1.823 172.795 174.600 0.029 0.000 1.150 195 S CA -0.634 57.598 58.200 0.054 0.000 0.850 195 S CB 1.266 64.481 63.200 0.026 0.000 1.118 195 S HN 0.070 nan 8.310 nan 0.000 0.461 196 Y N 0.729 121.144 120.300 0.191 0.000 2.499 196 Y HA 0.639 5.190 4.550 0.002 0.000 0.347 196 Y C 0.200 176.219 175.900 0.197 0.000 0.987 196 Y CA -0.425 57.827 58.100 0.252 0.000 1.044 196 Y CB 2.307 41.040 38.460 0.455 0.000 1.245 196 Y HN 0.562 nan 8.280 nan 0.000 0.461 197 S N 1.129 116.989 115.700 0.267 0.000 2.548 197 S HA 0.527 4.998 4.470 0.002 0.000 0.286 197 S C -1.615 172.871 174.600 -0.190 0.000 1.098 197 S CA -0.712 57.517 58.200 0.048 0.000 0.930 197 S CB 1.800 64.997 63.200 -0.005 0.000 1.070 197 S HN 0.722 nan 8.310 nan 0.000 0.480 198 c N 3.125 121.464 118.600 -0.434 0.000 2.340 198 c HA 0.574 5.145 4.570 0.002 0.000 0.323 198 c C -1.037 172.783 174.090 -0.450 0.000 1.260 198 c CA -0.298 55.519 56.329 -0.854 0.000 1.464 198 c CB -0.091 41.812 42.510 -1.013 0.000 2.156 198 c HN 0.868 nan 8.230 nan 0.000 0.476 199 Q N 4.811 124.382 119.800 -0.382 0.000 2.341 199 Q HA 0.516 4.857 4.340 0.002 0.000 0.268 199 Q C -1.037 174.855 176.000 -0.181 0.000 1.013 199 Q CA -0.482 55.196 55.803 -0.208 0.000 0.798 199 Q CB 2.309 30.968 28.738 -0.132 0.000 1.253 199 Q HN 0.632 nan 8.270 nan 0.000 0.457 200 V N 2.521 122.346 119.914 -0.149 0.000 2.398 200 V HA 0.361 4.482 4.120 0.002 0.000 0.286 200 V C -0.029 176.010 176.094 -0.092 0.000 1.026 200 V CA -0.396 61.826 62.300 -0.130 0.000 0.868 200 V CB 1.749 33.487 31.823 -0.141 0.000 0.982 200 V HN 0.714 nan 8.190 nan 0.000 0.443 201 T N 4.383 118.889 114.554 -0.081 0.000 2.771 201 T HA 0.515 4.866 4.350 0.002 0.000 0.281 201 T C -0.788 173.890 174.700 -0.036 0.000 0.982 201 T CA -0.282 61.789 62.100 -0.048 0.000 0.978 201 T CB 0.499 69.338 68.868 -0.048 0.000 0.930 201 T HN 0.850 nan 8.240 nan 0.000 0.447 202 H N 1.817 120.817 119.070 -0.116 0.000 2.782 202 H HA 0.323 4.880 4.556 0.002 0.000 0.347 202 H C -0.348 174.943 175.328 -0.062 0.000 1.038 202 H CA -0.470 55.509 56.048 -0.114 0.000 1.255 202 H CB 0.737 30.417 29.762 -0.137 0.000 1.623 202 H HN 0.525 nan 8.280 nan 0.000 0.525 203 E N 3.799 123.894 120.200 -0.175 0.000 2.297 203 E HA -0.235 4.116 4.350 0.002 0.000 0.228 203 E C 1.044 177.643 176.600 -0.003 0.000 1.213 203 E CA 1.260 57.626 56.400 -0.057 0.000 0.712 203 E CB -1.587 28.178 29.700 0.108 0.000 1.202 203 E HN 1.192 nan 8.360 nan 0.000 0.376 204 G N -0.417 108.366 108.800 -0.028 0.000 2.270 204 G HA2 -0.410 3.551 3.960 0.002 0.000 0.268 204 G HA3 -0.410 3.551 3.960 0.002 0.000 0.268 204 G C 0.281 175.180 174.900 -0.002 0.000 0.982 204 G CA 0.969 46.060 45.100 -0.016 0.000 0.628 204 G HN 0.989 nan 8.290 nan 0.000 0.544 205 S N 0.221 115.932 115.700 0.018 0.000 2.422 205 S HA 0.657 5.128 4.470 0.002 0.000 0.308 205 S C -0.260 174.343 174.600 0.005 0.000 1.097 205 S CA -0.072 58.137 58.200 0.014 0.000 1.099 205 S CB 2.157 65.374 63.200 0.027 0.000 0.976 205 S HN 0.348 nan 8.310 nan 0.000 0.471 206 T N 3.361 117.908 114.554 -0.013 0.000 2.767 206 T HA 0.457 4.808 4.350 0.002 0.000 0.288 206 T C -0.284 174.393 174.700 -0.037 0.000 0.963 206 T CA -0.331 61.752 62.100 -0.029 0.000 1.019 206 T CB 0.929 69.776 68.868 -0.035 0.000 0.923 206 T HN 0.557 nan 8.240 nan 0.000 0.468 207 V N 3.922 123.806 119.914 -0.051 0.000 2.547 207 V HA 0.490 4.611 4.120 0.002 0.000 0.299 207 V C 0.008 176.055 176.094 -0.078 0.000 1.040 207 V CA -0.614 61.651 62.300 -0.057 0.000 0.913 207 V CB 1.837 33.626 31.823 -0.056 0.000 0.992 207 V HN 0.835 nan 8.190 nan 0.000 0.449 208 E N 3.505 123.662 120.200 -0.071 0.000 2.234 208 E HA 0.610 4.961 4.350 0.002 0.000 0.266 208 E C -1.343 175.211 176.600 -0.078 0.000 0.877 208 E CA -0.824 55.525 56.400 -0.086 0.000 0.758 208 E CB 1.913 31.574 29.700 -0.066 0.000 1.170 208 E HN 0.523 nan 8.360 nan 0.000 0.415 209 K N 1.264 121.603 120.400 -0.101 0.000 2.375 209 K HA 0.507 4.828 4.320 0.002 0.000 0.249 209 K C -1.414 175.154 176.600 -0.053 0.000 0.942 209 K CA -0.450 55.793 56.287 -0.073 0.000 0.806 209 K CB 2.374 34.828 32.500 -0.077 0.000 1.227 209 K HN 0.345 nan 8.250 nan 0.000 0.430 210 T N 1.005 115.555 114.554 -0.005 0.000 2.876 210 T HA 0.614 4.965 4.350 0.002 0.000 0.289 210 T C -1.539 173.216 174.700 0.093 0.000 1.014 210 T CA -0.659 61.470 62.100 0.049 0.000 0.986 210 T CB 1.617 70.507 68.868 0.037 0.000 1.021 210 T HN 0.284 nan 8.240 nan 0.000 0.458 211 V N 1.395 121.420 119.914 0.185 0.000 3.007 211 V HA 0.947 5.068 4.120 0.002 0.000 0.311 211 V C -1.588 174.697 176.094 0.318 0.000 1.120 211 V CA -0.636 61.809 62.300 0.242 0.000 0.980 211 V CB 1.940 33.934 31.823 0.285 0.000 1.033 211 V HN 1.145 nan 8.190 nan 0.000 0.429 212 A N 5.679 128.665 122.820 0.277 0.000 2.422 212 A HA 0.947 5.268 4.320 0.002 0.000 0.302 212 A C -2.901 174.787 177.584 0.173 0.000 1.041 212 A CA -1.629 50.502 52.037 0.156 0.000 0.708 212 A CB 1.563 20.602 19.000 0.064 0.000 1.257 212 A HN 0.723 nan 8.150 nan 0.000 0.414 213 P HA -0.017 nan 4.420 nan 0.000 0.270 213 P C 0.456 177.860 177.300 0.174 0.000 1.181 213 P CA 0.822 63.960 63.100 0.064 0.000 0.767 213 P CB 0.181 31.686 31.700 -0.324 0.000 0.799 214 T N 0.098 114.802 114.554 0.249 0.000 2.908 214 T HA 0.411 4.762 4.350 0.002 0.000 0.301 214 T C 0.309 175.066 174.700 0.095 0.000 1.019 214 T CA 0.233 62.432 62.100 0.165 0.000 1.152 214 T CB -0.179 68.785 68.868 0.161 0.000 0.966 214 T HN 0.831 nan 8.240 nan 0.000 0.540 215 A N 0.000 122.865 122.820 0.074 0.000 2.254 215 A HA 0.000 4.321 4.320 0.002 0.000 0.244 215 A CA 0.000 52.065 52.037 0.047 0.000 0.836 215 A CB 0.000 19.021 19.000 0.036 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486