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 3eyf_1_C DATA FIRST_RESID 0 DATA SEQUENCE MEIVLTQSPA TLSLSPGERA TLScRASQSV GGYLTWYQHK PGQAPRLLIF DATA SEQUENCE DASIRATGIP ARFSGSGSGT DFTLTITRLE PEDFAVYYcQ QRSMWPPVTF DATA SEQUENCE GQGTKLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.312 55.300 0.020 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 E N 0.731 120.950 120.200 0.031 0.000 2.400 1 E HA 0.419 4.768 4.350 -0.001 0.000 0.285 1 E C -1.890 174.731 176.600 0.036 0.000 1.005 1 E CA -0.693 55.729 56.400 0.036 0.000 0.816 1 E CB 1.186 30.909 29.700 0.038 0.000 1.220 1 E HN 0.570 nan 8.360 nan 0.000 0.426 2 I N 2.742 123.332 120.570 0.034 0.000 2.325 2 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 2 I C -0.239 175.895 176.117 0.028 0.000 1.019 2 I CA -0.983 60.336 61.300 0.032 0.000 1.302 2 I CB 1.460 39.477 38.000 0.029 0.000 1.401 2 I HN 0.328 nan 8.210 nan 0.000 0.485 3 V N 7.403 127.340 119.914 0.038 0.000 2.481 3 V HA 0.358 4.477 4.120 -0.001 0.000 0.286 3 V C -0.103 176.019 176.094 0.047 0.000 1.042 3 V CA -0.627 61.700 62.300 0.044 0.000 0.928 3 V CB 1.606 33.458 31.823 0.048 0.000 0.986 3 V HN 0.342 nan 8.190 nan 0.000 0.462 4 L N 3.920 125.173 121.223 0.050 0.000 2.341 4 L HA 0.633 4.973 4.340 -0.001 0.000 0.278 4 L C 0.185 177.100 176.870 0.076 0.000 1.005 4 L CA 0.127 54.996 54.840 0.050 0.000 0.818 4 L CB 2.040 44.107 42.059 0.013 0.000 1.259 4 L HN 0.708 nan 8.230 nan 0.000 0.418 5 T N 3.183 117.787 114.554 0.083 0.000 2.809 5 T HA 0.489 4.838 4.350 -0.001 0.000 0.296 5 T C -0.227 174.540 174.700 0.112 0.000 1.015 5 T CA -0.549 61.607 62.100 0.094 0.000 0.954 5 T CB 1.102 70.022 68.868 0.085 0.000 0.950 5 T HN 0.417 nan 8.240 nan 0.000 0.450 6 Q N 1.928 121.801 119.800 0.122 0.000 2.222 6 Q HA 0.703 5.043 4.340 -0.001 0.000 0.252 6 Q C -0.388 175.691 176.000 0.132 0.000 0.926 6 Q CA -0.751 55.141 55.803 0.148 0.000 0.899 6 Q CB 1.645 30.480 28.738 0.162 0.000 1.250 6 Q HN 0.814 nan 8.270 nan 0.000 0.441 7 S N 1.007 116.794 115.700 0.144 0.000 2.543 7 S HA 0.559 5.028 4.470 -0.001 0.000 0.273 7 S C -2.914 171.749 174.600 0.105 0.000 1.152 7 S CA -1.304 56.962 58.200 0.110 0.000 0.910 7 S CB 1.890 65.145 63.200 0.092 0.000 1.105 7 S HN 0.351 nan 8.310 nan 0.000 0.465 8 P HA 0.350 nan 4.420 nan 0.000 0.274 8 P C 0.823 178.173 177.300 0.083 0.000 1.246 8 P CA -0.332 62.812 63.100 0.074 0.000 0.795 8 P CB 0.838 32.576 31.700 0.063 0.000 1.006 9 A N 1.366 124.231 122.820 0.075 0.000 1.897 9 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 9 A C 1.280 178.910 177.584 0.077 0.000 1.181 9 A CA 1.837 53.919 52.037 0.074 0.000 0.620 9 A CB -0.918 18.122 19.000 0.067 0.000 0.821 9 A HN 0.651 nan 8.150 nan 0.000 0.443 10 T N -1.008 113.592 114.554 0.076 0.000 2.881 10 T HA 0.530 4.879 4.350 -0.001 0.000 0.290 10 T C -1.578 173.178 174.700 0.094 0.000 1.000 10 T CA -0.501 61.653 62.100 0.090 0.000 0.978 10 T CB 1.059 69.982 68.868 0.092 0.000 0.997 10 T HN 0.252 nan 8.240 nan 0.000 0.443 11 L N 4.739 126.030 121.223 0.114 0.000 2.342 11 L HA 0.646 4.985 4.340 -0.001 0.000 0.276 11 L C -0.517 176.453 176.870 0.167 0.000 0.997 11 L CA -0.096 54.811 54.840 0.112 0.000 0.838 11 L CB 1.762 43.866 42.059 0.075 0.000 1.224 11 L HN 0.715 nan 8.230 nan 0.000 0.416 12 S N 6.115 121.913 115.700 0.162 0.000 2.423 12 S HA 0.744 5.213 4.470 -0.001 0.000 0.317 12 S C -0.509 174.201 174.600 0.183 0.000 1.065 12 S CA -0.473 57.850 58.200 0.205 0.000 1.111 12 S CB 0.678 64.003 63.200 0.207 0.000 0.968 12 S HN 0.368 nan 8.310 nan 0.000 0.474 13 L N 2.103 123.469 121.223 0.238 0.000 2.327 13 L HA 0.678 5.017 4.340 -0.001 0.000 0.258 13 L C 0.324 177.325 176.870 0.219 0.000 1.024 13 L CA -0.365 54.590 54.840 0.193 0.000 0.825 13 L CB 2.072 44.227 42.059 0.159 0.000 1.386 13 L HN 0.651 nan 8.230 nan 0.000 0.417 14 S N 1.015 116.796 115.700 0.135 0.000 2.617 14 S HA 0.740 5.209 4.470 -0.001 0.000 0.283 14 S C -2.662 172.036 174.600 0.163 0.000 1.189 14 S CA -1.328 56.923 58.200 0.084 0.000 1.036 14 S CB 1.474 64.685 63.200 0.018 0.000 1.014 14 S HN 0.338 nan 8.310 nan 0.000 0.522 15 P HA 0.278 nan 4.420 nan 0.000 0.266 15 P C 0.945 178.292 177.300 0.078 0.000 1.195 15 P CA 1.326 64.535 63.100 0.182 0.000 0.768 15 P CB 0.414 32.182 31.700 0.114 0.000 0.838 16 G N 1.319 110.148 108.800 0.048 0.000 2.213 16 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.226 16 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.226 16 G C 0.064 174.955 174.900 -0.016 0.000 0.992 16 G CA -0.329 44.773 45.100 0.004 0.000 0.632 16 G HN 0.547 nan 8.290 nan 0.000 0.511 17 E N 0.030 120.227 120.200 -0.004 0.000 2.312 17 E HA 0.542 4.891 4.350 -0.001 0.000 0.259 17 E C 0.279 176.835 176.600 -0.073 0.000 1.122 17 E CA -0.874 55.511 56.400 -0.025 0.000 0.922 17 E CB 1.224 30.927 29.700 0.005 0.000 1.109 17 E HN 0.273 nan 8.360 nan 0.000 0.442 18 R N 0.286 120.741 120.500 -0.075 0.000 2.308 18 R HA 0.435 4.774 4.340 -0.001 0.000 0.305 18 R C -1.287 174.945 176.300 -0.113 0.000 1.053 18 R CA -0.078 55.958 56.100 -0.108 0.000 0.957 18 R CB 0.805 31.052 30.300 -0.089 0.000 1.022 18 R HN 0.528 nan 8.270 nan 0.000 0.461 19 A N 3.011 125.730 122.820 -0.167 0.000 2.343 19 A HA 0.505 4.824 4.320 -0.001 0.000 0.316 19 A C -1.030 176.438 177.584 -0.193 0.000 1.104 19 A CA -0.604 51.325 52.037 -0.180 0.000 0.768 19 A CB 1.851 20.699 19.000 -0.253 0.000 1.213 19 A HN 0.685 nan 8.150 nan 0.000 0.456 20 T N 3.449 117.916 114.554 -0.145 0.000 2.815 20 T HA 0.552 4.901 4.350 -0.001 0.000 0.289 20 T C -0.500 174.134 174.700 -0.109 0.000 1.000 20 T CA -0.103 61.918 62.100 -0.131 0.000 0.958 20 T CB 0.295 69.116 68.868 -0.078 0.000 0.944 20 T HN 0.477 nan 8.240 nan 0.000 0.442 21 L N 2.036 123.163 121.223 -0.159 0.000 2.334 21 L HA 0.797 5.136 4.340 -0.001 0.000 0.273 21 L C 0.270 177.183 176.870 0.071 0.000 1.013 21 L CA -0.837 53.960 54.840 -0.072 0.000 0.816 21 L CB 1.991 43.938 42.059 -0.187 0.000 1.278 21 L HN 0.522 nan 8.230 nan 0.000 0.431 22 S N 0.846 116.681 115.700 0.224 0.000 2.542 22 S HA 0.634 5.103 4.470 -0.001 0.000 0.293 22 S C -1.398 173.441 174.600 0.399 0.000 1.089 22 S CA -0.482 57.901 58.200 0.304 0.000 0.961 22 S CB 1.653 64.955 63.200 0.169 0.000 1.062 22 S HN 0.716 nan 8.310 nan 0.000 0.483 23 c N 5.692 124.542 118.600 0.417 0.000 2.446 23 c HA 0.736 5.305 4.570 -0.001 0.000 0.329 23 c C -0.604 173.653 174.090 0.277 0.000 1.166 23 c CA -0.585 55.902 56.329 0.263 0.000 1.341 23 c CB 0.413 42.946 42.510 0.037 0.000 1.970 23 c HN 1.047 nan 8.230 nan 0.000 0.452 24 R N 4.440 125.053 120.500 0.189 0.000 2.711 24 R HA 0.838 5.177 4.340 -0.001 0.000 0.284 24 R C -0.763 175.628 176.300 0.152 0.000 0.968 24 R CA -0.167 56.039 56.100 0.177 0.000 0.924 24 R CB 1.798 32.170 30.300 0.119 0.000 1.162 24 R HN 0.882 nan 8.270 nan 0.000 0.465 25 A N 1.458 124.378 122.820 0.167 0.000 2.355 25 A HA 0.324 4.644 4.320 -0.001 0.000 0.324 25 A C 0.700 178.341 177.584 0.096 0.000 1.117 25 A CA -0.468 51.645 52.037 0.128 0.000 0.785 25 A CB 1.613 20.710 19.000 0.161 0.000 1.254 25 A HN 0.931 nan 8.150 nan 0.000 0.453 26 S N 0.610 116.354 115.700 0.074 0.000 2.453 26 S HA 0.006 4.475 4.470 -0.001 0.000 0.231 26 S C 0.580 175.215 174.600 0.059 0.000 1.005 26 S CA 1.141 59.377 58.200 0.060 0.000 0.949 26 S CB -0.482 62.748 63.200 0.050 0.000 0.774 26 S HN 0.916 nan 8.310 nan 0.000 0.510 27 Q N -0.272 119.569 119.800 0.069 0.000 2.511 27 Q HA 0.621 4.960 4.340 -0.001 0.000 0.289 27 Q C -1.019 175.037 176.000 0.094 0.000 1.021 27 Q CA -0.912 54.932 55.803 0.068 0.000 0.785 27 Q CB 1.193 29.965 28.738 0.056 0.000 1.472 27 Q HN -0.020 nan 8.270 nan 0.000 0.411 28 S N 0.037 115.792 115.700 0.092 0.000 2.537 28 S HA 0.134 4.603 4.470 -0.001 0.000 0.286 28 S C 0.598 175.286 174.600 0.146 0.000 1.299 28 S CA 0.043 58.316 58.200 0.122 0.000 1.067 28 S CB 0.321 63.577 63.200 0.094 0.000 0.864 28 S HN 0.761 nan 8.310 nan 0.000 0.494 29 V N 3.185 123.222 119.914 0.205 0.000 3.319 29 V HA 0.554 4.673 4.120 -0.001 0.000 0.317 29 V C 1.332 177.574 176.094 0.246 0.000 1.411 29 V CA 0.433 62.853 62.300 0.200 0.000 1.112 29 V CB -1.113 30.782 31.823 0.121 0.000 1.031 29 V HN 1.236 nan 8.190 nan 0.000 0.448 30 G N 1.709 110.639 108.800 0.216 0.000 2.596 30 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.304 30 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.304 30 G C 0.906 175.920 174.900 0.190 0.000 1.189 30 G CA 0.410 45.598 45.100 0.147 0.000 0.986 30 G HN 1.638 nan 8.290 nan 0.000 0.548 31 G N -1.343 107.450 108.800 -0.012 0.000 3.651 31 G HA2 0.453 4.413 3.960 -0.001 0.000 0.279 31 G HA3 0.453 4.413 3.960 -0.001 0.000 0.279 31 G C 0.072 174.881 174.900 -0.152 0.000 1.024 31 G CA 0.190 45.297 45.100 0.013 0.000 0.813 31 G HN 0.500 nan 8.290 nan 0.000 0.518 32 Y N 0.765 121.075 120.300 0.017 0.000 2.724 32 Y HA 0.490 5.039 4.550 -0.001 0.000 0.354 32 Y C 0.109 175.893 175.900 -0.193 0.000 1.270 32 Y CA -0.751 57.325 58.100 -0.040 0.000 1.902 32 Y CB 0.078 38.539 38.460 0.001 0.000 1.981 32 Y HN 0.044 nan 8.280 nan 0.000 0.428 33 L N 1.007 122.125 121.223 -0.175 0.000 2.385 33 L HA 0.648 4.987 4.340 -0.001 0.000 0.273 33 L C -0.383 176.310 176.870 -0.296 0.000 0.990 33 L CA -0.146 54.430 54.840 -0.440 0.000 0.821 33 L CB 1.803 43.243 42.059 -1.032 0.000 1.279 33 L HN 0.115 nan 8.230 nan 0.000 0.412 34 T N 2.348 116.666 114.554 -0.394 0.000 2.856 34 T HA 0.499 4.848 4.350 -0.001 0.000 0.283 34 T C -1.376 172.989 174.700 -0.559 0.000 1.008 34 T CA -0.176 61.708 62.100 -0.361 0.000 0.997 34 T CB 0.854 69.496 68.868 -0.377 0.000 0.992 34 T HN 0.409 nan 8.240 nan 0.000 0.454 35 W N 1.847 122.969 121.300 -0.296 0.000 2.573 35 W HA 0.646 5.306 4.660 -0.001 0.000 0.326 35 W C -1.007 175.320 176.519 -0.319 0.000 1.049 35 W CA -0.747 56.502 57.345 -0.160 0.000 1.220 35 W CB 0.954 30.415 29.460 0.001 0.000 1.373 35 W HN 0.572 nan 8.180 nan 0.000 0.507 36 Y N 1.181 121.723 120.300 0.404 0.000 2.485 36 Y HA 0.399 4.948 4.550 -0.002 0.000 0.345 36 Y C 0.079 176.121 175.900 0.237 0.000 0.998 36 Y CA -1.398 56.865 58.100 0.271 0.000 1.059 36 Y CB 2.026 40.630 38.460 0.240 0.000 1.234 36 Y HN 0.314 nan 8.280 nan 0.000 0.461 37 Q N 2.215 122.147 119.800 0.220 0.000 2.306 37 Q HA 0.307 4.646 4.340 -0.001 0.000 0.265 37 Q C -1.643 174.392 176.000 0.060 0.000 1.022 37 Q CA -0.755 54.981 55.803 -0.112 0.000 0.853 37 Q CB 1.392 30.012 28.738 -0.197 0.000 1.327 37 Q HN 0.824 nan 8.270 nan 0.000 0.449 38 H N 3.521 122.477 119.070 -0.191 0.000 2.974 38 H HA 0.377 4.932 4.556 -0.001 0.000 0.285 38 H C -1.667 173.633 175.328 -0.047 0.000 1.227 38 H CA -0.422 55.600 56.048 -0.044 0.000 1.569 38 H CB 0.536 30.319 29.762 0.035 0.000 1.648 38 H HN 0.569 nan 8.280 nan 0.000 0.521 39 K N 5.303 125.583 120.400 -0.201 0.000 2.206 39 K HA 0.343 4.662 4.320 -0.001 0.000 0.264 39 K C -2.482 173.936 176.600 -0.303 0.000 0.967 39 K CA -2.044 54.098 56.287 -0.242 0.000 0.844 39 K CB 1.609 34.071 32.500 -0.064 0.000 1.099 39 K HN 0.391 nan 8.250 nan 0.000 0.441 40 P HA -0.158 nan 4.420 nan 0.000 0.257 40 P C 0.623 177.890 177.300 -0.055 0.000 1.153 40 P CA 1.281 64.293 63.100 -0.146 0.000 0.762 40 P CB 0.254 31.902 31.700 -0.085 0.000 0.743 41 G N 2.244 111.039 108.800 -0.008 0.000 2.162 41 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 41 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 41 G C 0.024 174.947 174.900 0.039 0.000 0.976 41 G CA -0.001 45.110 45.100 0.018 0.000 0.655 41 G HN 0.602 nan 8.290 nan 0.000 0.533 42 Q N -0.669 119.176 119.800 0.075 0.000 2.416 42 Q HA 0.740 5.079 4.340 -0.001 0.000 0.279 42 Q C 0.106 176.217 176.000 0.183 0.000 1.101 42 Q CA -0.444 55.419 55.803 0.099 0.000 0.830 42 Q CB 2.009 30.795 28.738 0.080 0.000 1.402 42 Q HN 0.694 nan 8.270 nan 0.000 0.445 43 A N 1.594 124.466 122.820 0.088 0.000 2.371 43 A HA 0.521 4.840 4.320 -0.001 0.000 0.257 43 A C -2.283 175.314 177.584 0.022 0.000 1.089 43 A CA -1.060 50.986 52.037 0.014 0.000 0.794 43 A CB -0.223 18.765 19.000 -0.019 0.000 1.029 43 A HN 0.349 nan 8.150 nan 0.000 0.488 44 P HA 0.273 nan 4.420 nan 0.000 0.272 44 P C -0.413 176.898 177.300 0.019 0.000 1.223 44 P CA -0.028 63.011 63.100 -0.101 0.000 0.784 44 P CB 0.478 31.980 31.700 -0.330 0.000 0.923 45 R N 2.445 123.018 120.500 0.120 0.000 2.621 45 R HA 0.482 4.821 4.340 -0.001 0.000 0.292 45 R C -1.239 175.216 176.300 0.258 0.000 0.969 45 R CA -1.022 55.160 56.100 0.136 0.000 0.887 45 R CB 0.835 31.178 30.300 0.072 0.000 1.180 45 R HN 0.320 nan 8.270 nan 0.000 0.450 46 L N 5.408 126.776 121.223 0.243 0.000 2.360 46 L HA 0.208 4.548 4.340 -0.001 0.000 0.276 46 L C -0.218 176.684 176.870 0.052 0.000 1.121 46 L CA 0.430 55.376 54.840 0.177 0.000 0.845 46 L CB 0.875 43.025 42.059 0.152 0.000 1.143 46 L HN 0.842 nan 8.230 nan 0.000 0.452 47 L N 4.864 126.085 121.223 -0.003 0.000 2.453 47 L HA 0.377 4.716 4.340 -0.001 0.000 0.190 47 L C 0.157 177.041 176.870 0.023 0.000 1.093 47 L CA 0.120 54.926 54.840 -0.056 0.000 0.834 47 L CB 0.200 42.184 42.059 -0.125 0.000 1.090 47 L HN 0.470 nan 8.230 nan 0.000 0.489 48 I N -0.402 120.217 120.570 0.082 0.000 2.686 48 I HA 0.286 4.455 4.170 -0.001 0.000 0.295 48 I C -1.300 174.917 176.117 0.166 0.000 1.114 48 I CA -0.758 60.606 61.300 0.106 0.000 1.038 48 I CB 2.682 40.750 38.000 0.114 0.000 1.238 48 I HN -0.084 nan 8.210 nan 0.000 0.420 49 F N 1.652 121.604 119.950 0.002 0.000 2.611 49 F HA 0.630 5.157 4.527 -0.001 0.000 0.324 49 F C 0.030 175.836 175.800 0.011 0.000 1.061 49 F CA -1.163 56.823 58.000 -0.024 0.000 0.954 49 F CB 0.707 39.689 39.000 -0.030 0.000 1.301 49 F HN 0.414 nan 8.300 nan 0.000 0.482 50 D N 1.167 121.657 120.400 0.150 0.000 2.701 50 D HA -0.199 4.440 4.640 -0.001 0.000 0.235 50 D C 1.191 177.461 176.300 -0.050 0.000 1.155 50 D CA 1.500 55.509 54.000 0.015 0.000 0.649 50 D CB -1.131 39.680 40.800 0.020 0.000 1.050 50 D HN 1.490 nan 8.370 nan 0.000 0.425 51 A N -1.384 121.445 122.820 0.016 0.000 3.292 51 A HA -0.387 3.932 4.320 -0.001 0.000 0.241 51 A C 1.697 179.356 177.584 0.125 0.000 0.569 51 A CA 3.096 55.224 52.037 0.152 0.000 1.149 51 A CB -1.727 17.445 19.000 0.287 0.000 1.321 51 A HN 1.323 nan 8.150 nan 0.000 0.679 52 S N -1.887 113.796 115.700 -0.028 0.000 2.911 52 S HA 0.579 5.048 4.470 -0.001 0.000 0.261 52 S C -0.023 174.480 174.600 -0.162 0.000 1.021 52 S CA 0.320 58.485 58.200 -0.059 0.000 1.222 52 S CB -0.240 62.938 63.200 -0.036 0.000 1.171 52 S HN 0.783 nan 8.310 nan 0.000 0.669 53 I N 2.744 123.105 120.570 -0.349 0.000 2.321 53 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 53 I C 0.450 176.295 176.117 -0.453 0.000 0.998 53 I CA -0.714 60.286 61.300 -0.500 0.000 1.227 53 I CB 1.141 38.600 38.000 -0.901 0.000 1.368 53 I HN -0.018 nan 8.210 nan 0.000 0.466 54 R N 3.699 124.088 120.500 -0.185 0.000 2.694 54 R HA 0.515 4.854 4.340 -0.001 0.000 0.268 54 R C -0.035 176.304 176.300 0.065 0.000 1.061 54 R CA -0.115 55.959 56.100 -0.043 0.000 1.133 54 R CB 0.762 31.068 30.300 0.010 0.000 1.020 54 R HN 0.768 nan 8.270 nan 0.000 0.475 55 A N 0.978 123.888 122.820 0.150 0.000 2.282 55 A HA 0.298 4.617 4.320 -0.001 0.000 0.319 55 A C -0.233 177.430 177.584 0.131 0.000 1.121 55 A CA -0.614 51.571 52.037 0.247 0.000 0.836 55 A CB 0.855 19.988 19.000 0.222 0.000 1.146 55 A HN 0.782 nan 8.150 nan 0.000 0.494 56 T N -0.615 114.011 114.554 0.121 0.000 2.822 56 T HA 0.408 4.757 4.350 -0.001 0.000 0.288 56 T C 1.195 175.930 174.700 0.057 0.000 0.991 56 T CA 0.852 62.999 62.100 0.077 0.000 1.176 56 T CB 0.130 69.035 68.868 0.062 0.000 0.951 56 T HN 2.507 nan 8.240 nan 0.000 0.526 57 G N 2.952 111.783 108.800 0.053 0.000 2.194 57 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.236 57 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.236 57 G C -0.046 174.883 174.900 0.048 0.000 0.987 57 G CA -0.105 45.023 45.100 0.046 0.000 0.635 57 G HN 0.859 nan 8.290 nan 0.000 0.520 58 I N 3.773 124.371 120.570 0.047 0.000 2.331 58 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 58 I C -1.283 174.901 176.117 0.111 0.000 0.998 58 I CA -2.336 58.987 61.300 0.039 0.000 1.267 58 I CB 1.432 39.403 38.000 -0.048 0.000 1.386 58 I HN -0.033 nan 8.210 nan 0.000 0.476 59 P HA 0.153 nan 4.420 nan 0.000 0.276 59 P C 0.095 177.537 177.300 0.236 0.000 1.244 59 P CA -0.476 62.750 63.100 0.211 0.000 0.801 59 P CB 1.158 32.981 31.700 0.204 0.000 1.006 60 A N 2.876 125.758 122.820 0.105 0.000 2.125 60 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 60 A C 2.064 179.640 177.584 -0.014 0.000 1.156 60 A CA 1.163 53.228 52.037 0.047 0.000 0.671 60 A CB -0.914 18.095 19.000 0.014 0.000 0.794 60 A HN 0.677 nan 8.150 nan 0.000 0.459 61 R N -1.577 118.869 120.500 -0.090 0.000 2.189 61 R HA 0.001 4.340 4.340 -0.001 0.000 0.223 61 R C -0.499 175.585 176.300 -0.359 0.000 1.092 61 R CA 0.404 56.347 56.100 -0.261 0.000 0.989 61 R CB -0.519 29.549 30.300 -0.386 0.000 0.876 61 R HN 0.367 nan 8.270 nan 0.000 0.457 62 F N 2.788 122.685 119.950 -0.089 0.000 2.444 62 F HA 0.186 4.713 4.527 -0.000 0.000 0.360 62 F C 0.409 176.128 175.800 -0.134 0.000 1.106 62 F CA -0.263 57.662 58.000 -0.126 0.000 1.170 62 F CB 1.238 40.188 39.000 -0.084 0.000 1.113 62 F HN 0.048 nan 8.300 nan 0.000 0.521 63 S N 2.027 117.707 115.700 -0.035 0.000 2.547 63 S HA 0.877 5.346 4.470 -0.001 0.000 0.281 63 S C -0.494 174.031 174.600 -0.125 0.000 1.118 63 S CA -0.798 57.364 58.200 -0.064 0.000 0.947 63 S CB 1.659 64.822 63.200 -0.062 0.000 1.053 63 S HN 0.810 nan 8.310 nan 0.000 0.482 64 G N 1.088 109.836 108.800 -0.087 0.000 2.420 64 G HA2 0.717 4.676 3.960 -0.001 0.000 0.331 64 G HA3 0.717 4.676 3.960 -0.001 0.000 0.331 64 G C -0.584 174.336 174.900 0.033 0.000 1.168 64 G CA -0.636 44.427 45.100 -0.061 0.000 0.936 64 G HN 1.491 nan 8.290 nan 0.000 0.479 65 S N -0.626 115.135 115.700 0.102 0.000 2.607 65 S HA 0.960 5.429 4.470 -0.001 0.000 0.273 65 S C -0.179 174.515 174.600 0.157 0.000 1.148 65 S CA -0.152 58.105 58.200 0.095 0.000 0.833 65 S CB 1.830 65.037 63.200 0.012 0.000 1.130 65 S HN 2.525 nan 8.310 nan 0.000 0.470 66 G N -0.257 108.562 108.800 0.030 0.000 2.357 66 G HA2 0.436 4.395 3.960 -0.001 0.000 0.643 66 G HA3 0.436 4.395 3.960 -0.001 0.000 0.643 66 G C -0.832 173.918 174.900 -0.250 0.000 1.358 66 G CA -0.137 44.821 45.100 -0.237 0.000 0.986 66 G HN 1.818 nan 8.290 nan 0.000 0.620 67 S N -0.769 114.612 115.700 -0.532 0.000 2.537 67 S HA 0.858 5.327 4.470 -0.001 0.000 0.271 67 S C 0.933 175.338 174.600 -0.325 0.000 1.148 67 S CA 1.333 59.381 58.200 -0.253 0.000 0.868 67 S CB 1.076 64.223 63.200 -0.088 0.000 1.115 67 S HN 2.988 nan 8.310 nan 0.000 0.461 68 G N 2.818 111.606 108.800 -0.020 0.000 3.031 68 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.289 68 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.289 68 G C 0.911 175.892 174.900 0.135 0.000 1.393 68 G CA 1.313 46.439 45.100 0.043 0.000 1.010 68 G HN 2.013 nan 8.290 nan 0.000 0.579 69 T N -2.076 112.479 114.554 0.002 0.000 3.044 69 T HA 0.422 4.771 4.350 -0.001 0.000 0.260 69 T C 0.064 174.769 174.700 0.009 0.000 1.019 69 T CA 1.064 63.227 62.100 0.105 0.000 0.921 69 T CB 0.580 69.491 68.868 0.071 0.000 1.053 69 T HN 0.461 nan 8.240 nan 0.000 0.533 70 D N 0.933 121.125 120.400 -0.346 0.000 2.408 70 D HA 0.509 5.148 4.640 -0.001 0.000 0.243 70 D C -1.391 174.491 176.300 -0.697 0.000 1.075 70 D CA -0.272 53.540 54.000 -0.314 0.000 0.832 70 D CB 1.538 42.237 40.800 -0.168 0.000 1.162 70 D HN 0.237 nan 8.370 nan 0.000 0.515 71 F N 0.230 120.258 119.950 0.130 0.000 2.577 71 F HA 0.441 4.968 4.527 -0.001 0.000 0.318 71 F C 0.473 176.440 175.800 0.278 0.000 1.065 71 F CA -0.565 57.564 58.000 0.215 0.000 0.929 71 F CB 2.407 41.574 39.000 0.278 0.000 1.237 71 F HN -0.081 nan 8.300 nan 0.000 0.468 72 T N 3.103 117.893 114.554 0.392 0.000 2.916 72 T HA 0.577 4.927 4.350 -0.001 0.000 0.298 72 T C -1.751 172.916 174.700 -0.056 0.000 1.031 72 T CA -0.504 61.698 62.100 0.171 0.000 0.993 72 T CB 1.859 70.750 68.868 0.038 0.000 1.045 72 T HN 0.457 nan 8.240 nan 0.000 0.454 73 L N 2.821 123.781 121.223 -0.439 0.000 2.341 73 L HA 0.833 5.173 4.340 -0.001 0.000 0.278 73 L C -0.743 175.836 176.870 -0.484 0.000 1.005 73 L CA 0.099 54.449 54.840 -0.817 0.000 0.818 73 L CB 1.795 42.745 42.059 -1.848 0.000 1.259 73 L HN 0.693 nan 8.230 nan 0.000 0.418 74 T N 5.978 120.317 114.554 -0.359 0.000 2.861 74 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 74 T C -0.383 174.139 174.700 -0.296 0.000 1.003 74 T CA -0.239 61.695 62.100 -0.276 0.000 0.977 74 T CB 1.355 70.108 68.868 -0.191 0.000 0.996 74 T HN 0.476 nan 8.240 nan 0.000 0.448 75 I N 3.019 123.387 120.570 -0.337 0.000 2.390 75 I HA 0.195 4.364 4.170 -0.001 0.000 0.283 75 I C 1.902 177.818 176.117 -0.334 0.000 1.016 75 I CA -0.779 60.252 61.300 -0.449 0.000 1.151 75 I CB 1.801 39.475 38.000 -0.543 0.000 1.293 75 I HN 0.870 nan 8.210 nan 0.000 0.458 76 T N 2.673 117.048 114.554 -0.298 0.000 2.720 76 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 76 T C 0.915 175.505 174.700 -0.183 0.000 1.037 76 T CA 1.026 63.004 62.100 -0.204 0.000 1.144 76 T CB 0.042 68.811 68.868 -0.165 0.000 0.864 76 T HN 0.694 nan 8.240 nan 0.000 0.444 77 R N 0.216 120.585 120.500 -0.219 0.000 2.515 77 R HA 0.388 4.727 4.340 -0.001 0.000 0.278 77 R C -1.812 174.368 176.300 -0.201 0.000 1.107 77 R CA -0.799 55.203 56.100 -0.164 0.000 0.945 77 R CB 0.799 31.032 30.300 -0.111 0.000 1.219 77 R HN 0.316 nan 8.270 nan 0.000 0.434 78 L N 4.106 125.231 121.223 -0.164 0.000 2.385 78 L HA 0.221 4.560 4.340 -0.001 0.000 0.281 78 L C 0.530 177.372 176.870 -0.048 0.000 1.106 78 L CA -0.091 54.639 54.840 -0.183 0.000 0.856 78 L CB 0.726 42.667 42.059 -0.196 0.000 1.186 78 L HN 0.492 nan 8.230 nan 0.000 0.453 79 E N 4.836 124.999 120.200 -0.062 0.000 2.318 79 E HA 0.181 4.530 4.350 -0.001 0.000 0.265 79 E C -1.592 175.108 176.600 0.167 0.000 1.069 79 E CA -2.002 54.422 56.400 0.041 0.000 0.893 79 E CB 1.023 30.735 29.700 0.019 0.000 1.076 79 E HN 0.264 nan 8.360 nan 0.000 0.414 80 P HA -0.181 nan 4.420 nan 0.000 0.216 80 P C 0.391 177.900 177.300 0.349 0.000 1.150 80 P CA 1.462 64.743 63.100 0.302 0.000 0.843 80 P CB 0.277 32.052 31.700 0.125 0.000 0.787 81 E N -0.927 119.396 120.200 0.205 0.000 2.409 81 E HA -0.118 4.231 4.350 -0.001 0.000 0.198 81 E C 1.000 177.715 176.600 0.191 0.000 1.024 81 E CA 0.759 57.263 56.400 0.173 0.000 0.861 81 E CB -0.648 29.132 29.700 0.133 0.000 0.788 81 E HN 0.349 nan 8.360 nan 0.000 0.521 82 D N -0.255 120.234 120.400 0.150 0.000 2.349 82 D HA -0.006 4.633 4.640 -0.001 0.000 0.215 82 D C -0.434 175.871 176.300 0.009 0.000 1.016 82 D CA 0.213 54.273 54.000 0.100 0.000 0.870 82 D CB 0.004 40.759 40.800 -0.076 0.000 0.917 82 D HN 0.127 nan 8.370 nan 0.000 0.524 83 F N 1.241 121.296 119.950 0.175 0.000 2.438 83 F HA 0.466 4.992 4.527 -0.003 0.000 0.360 83 F C 0.885 176.744 175.800 0.099 0.000 1.118 83 F CA -0.297 57.793 58.000 0.151 0.000 1.164 83 F CB 0.630 39.676 39.000 0.077 0.000 1.131 83 F HN -0.160 nan 8.300 nan 0.000 0.527 84 A N 2.006 124.955 122.820 0.215 0.000 2.483 84 A HA 0.791 5.110 4.320 -0.001 0.000 0.306 84 A C -1.750 175.817 177.584 -0.028 0.000 1.137 84 A CA -0.762 51.269 52.037 -0.010 0.000 0.626 84 A CB 0.686 19.537 19.000 -0.248 0.000 1.352 84 A HN 0.217 nan 8.150 nan 0.000 0.508 85 V N 0.413 120.220 119.914 -0.177 0.000 2.435 85 V HA 0.547 4.666 4.120 -0.001 0.000 0.290 85 V C -1.401 174.518 176.094 -0.291 0.000 1.030 85 V CA -0.205 62.014 62.300 -0.136 0.000 0.881 85 V CB 1.009 32.751 31.823 -0.134 0.000 0.983 85 V HN 0.655 nan 8.190 nan 0.000 0.445 86 Y N 3.660 123.923 120.300 -0.061 0.000 2.341 86 Y HA 0.647 5.197 4.550 -0.001 0.000 0.338 86 Y C -0.575 175.337 175.900 0.020 0.000 0.965 86 Y CA -0.541 57.626 58.100 0.112 0.000 1.108 86 Y CB 1.647 40.232 38.460 0.209 0.000 1.180 86 Y HN 0.529 nan 8.280 nan 0.000 0.458 87 Y N 1.849 122.432 120.300 0.472 0.000 2.429 87 Y HA 0.543 5.092 4.550 -0.001 0.000 0.342 87 Y C 0.190 176.242 175.900 0.253 0.000 1.004 87 Y CA -1.408 56.911 58.100 0.364 0.000 1.075 87 Y CB 1.379 40.045 38.460 0.343 0.000 1.214 87 Y HN 0.736 nan 8.280 nan 0.000 0.455 88 c N 2.081 120.753 118.600 0.120 0.000 2.351 88 c HA 0.828 5.397 4.570 -0.001 0.000 0.359 88 c C -0.588 173.424 174.090 -0.130 0.000 1.193 88 c CA -0.520 55.546 56.329 -0.438 0.000 2.270 88 c CB 1.354 43.288 42.510 -0.960 0.000 2.369 88 c HN 0.851 nan 8.230 nan 0.000 0.553 89 Q N 1.404 120.992 119.800 -0.353 0.000 2.391 89 Q HA 0.373 4.712 4.340 -0.001 0.000 0.279 89 Q C -1.983 173.760 176.000 -0.428 0.000 1.028 89 Q CA -0.067 55.467 55.803 -0.449 0.000 0.836 89 Q CB 2.395 30.869 28.738 -0.439 0.000 1.414 89 Q HN 0.960 nan 8.270 nan 0.000 0.397 90 Q N 3.126 122.682 119.800 -0.407 0.000 2.353 90 Q HA 0.400 4.739 4.340 -0.001 0.000 0.268 90 Q C -0.817 175.036 176.000 -0.244 0.000 1.045 90 Q CA -0.270 55.367 55.803 -0.278 0.000 0.811 90 Q CB 1.244 29.859 28.738 -0.205 0.000 1.305 90 Q HN 0.881 nan 8.270 nan 0.000 0.447 91 R N 1.729 122.150 120.500 -0.131 0.000 2.662 91 R HA 0.279 4.618 4.340 -0.001 0.000 0.396 91 R C 0.371 176.673 176.300 0.003 0.000 1.096 91 R CA -0.177 55.857 56.100 -0.111 0.000 1.081 91 R CB 0.320 30.506 30.300 -0.189 0.000 1.382 91 R HN 0.448 nan 8.270 nan 0.000 0.580 92 S N 0.751 116.481 115.700 0.049 0.000 2.348 92 S HA 0.112 4.581 4.470 -0.001 0.000 0.219 92 S C 0.844 175.478 174.600 0.057 0.000 1.033 92 S CA 0.525 58.757 58.200 0.054 0.000 0.974 92 S CB 0.096 63.382 63.200 0.144 0.000 0.868 92 S HN 0.519 nan 8.310 nan 0.000 0.459 93 M N 2.540 122.202 119.600 0.104 0.000 2.093 93 M HA 0.435 4.914 4.480 -0.001 0.000 0.297 93 M C -1.852 174.564 176.300 0.192 0.000 0.938 93 M CA -0.558 54.792 55.300 0.083 0.000 0.920 93 M CB 1.251 33.881 32.600 0.050 0.000 1.517 93 M HN 0.540 nan 8.290 nan 0.000 0.427 94 W N 5.066 126.318 121.300 -0.082 0.000 3.248 94 W HA 0.658 5.317 4.660 -0.001 0.000 0.311 94 W C -3.136 173.344 176.519 -0.066 0.000 1.258 94 W CA -1.372 55.927 57.345 -0.076 0.000 1.191 94 W CB -0.252 29.149 29.460 -0.098 0.000 1.389 94 W HN 0.487 nan 8.180 nan 0.000 0.561 95 P HA 0.335 nan 4.420 nan 0.000 0.274 95 P C -2.252 175.132 177.300 0.141 0.000 1.231 95 P CA -0.637 62.634 63.100 0.285 0.000 0.790 95 P CB 0.907 32.738 31.700 0.219 0.000 0.951 96 P HA 0.172 nan 4.420 nan 0.000 0.282 96 P C -0.359 177.017 177.300 0.127 0.000 1.249 96 P CA -0.371 62.818 63.100 0.148 0.000 0.806 96 P CB 0.965 32.714 31.700 0.081 0.000 0.984 97 V N 2.976 122.911 119.914 0.034 0.000 2.637 97 V HA 0.229 4.348 4.120 -0.001 0.000 0.296 97 V C 1.015 177.005 176.094 -0.173 0.000 1.046 97 V CA 0.538 62.713 62.300 -0.209 0.000 1.066 97 V CB 0.760 32.297 31.823 -0.476 0.000 0.968 97 V HN 0.894 nan 8.190 nan 0.000 0.483 98 T N 2.175 116.569 114.554 -0.267 0.000 2.907 98 T HA 0.788 5.137 4.350 -0.001 0.000 0.292 98 T C -1.013 173.467 174.700 -0.367 0.000 1.043 98 T CA -0.592 61.403 62.100 -0.175 0.000 1.003 98 T CB 1.680 70.514 68.868 -0.056 0.000 1.084 98 T HN 0.184 nan 8.240 nan 0.000 0.483 99 F N -0.259 119.657 119.950 -0.057 0.000 2.603 99 F HA 0.713 5.239 4.527 -0.002 0.000 0.317 99 F C 0.991 176.801 175.800 0.018 0.000 1.066 99 F CA -0.742 57.237 58.000 -0.035 0.000 0.941 99 F CB 2.108 41.060 39.000 -0.079 0.000 1.291 99 F HN 1.023 nan 8.300 nan 0.000 0.472 100 G N 0.108 109.088 108.800 0.300 0.000 2.562 100 G HA2 0.388 4.348 3.960 -0.001 0.000 0.275 100 G HA3 0.388 4.348 3.960 -0.001 0.000 0.275 100 G C -0.107 175.008 174.900 0.357 0.000 1.196 100 G CA -0.494 44.749 45.100 0.239 0.000 0.908 100 G HN 0.671 nan 8.290 nan 0.000 0.524 101 Q N -0.414 119.543 119.800 0.262 0.000 2.472 101 Q HA 0.385 4.724 4.340 -0.001 0.000 0.208 101 Q C 1.087 177.253 176.000 0.276 0.000 0.958 101 Q CA 0.467 56.426 55.803 0.261 0.000 0.932 101 Q CB 0.066 28.901 28.738 0.161 0.000 1.007 101 Q HN 1.309 nan 8.270 nan 0.000 0.508 102 G N -0.680 108.216 108.800 0.160 0.000 2.784 102 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.686 102 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.686 102 G C -0.772 174.096 174.900 -0.054 0.000 1.156 102 G CA -0.555 44.414 45.100 -0.218 0.000 0.757 102 G HN 0.009 nan 8.290 nan 0.000 0.642 103 T N 2.502 117.030 114.554 -0.043 0.000 2.840 103 T HA 0.528 4.877 4.350 -0.001 0.000 0.287 103 T C 0.056 174.813 174.700 0.095 0.000 0.991 103 T CA -0.583 61.565 62.100 0.079 0.000 0.964 103 T CB 1.311 70.273 68.868 0.157 0.000 0.954 103 T HN 0.648 nan 8.240 nan 0.000 0.438 104 K N 4.414 124.871 120.400 0.096 0.000 2.234 104 K HA 0.435 4.754 4.320 -0.001 0.000 0.277 104 K C -1.077 175.633 176.600 0.184 0.000 1.038 104 K CA -0.691 55.672 56.287 0.127 0.000 0.888 104 K CB 0.741 33.302 32.500 0.101 0.000 1.091 104 K HN 0.407 nan 8.250 nan 0.000 0.467 105 L N 4.372 125.746 121.223 0.252 0.000 2.262 105 L HA 0.260 4.599 4.340 -0.001 0.000 0.288 105 L C 0.025 177.188 176.870 0.488 0.000 1.035 105 L CA 0.036 55.062 54.840 0.310 0.000 0.820 105 L CB 1.161 43.364 42.059 0.240 0.000 1.204 105 L HN 0.610 nan 8.230 nan 0.000 0.424 106 E N 4.373 124.840 120.200 0.445 0.000 2.191 106 E HA 0.347 4.696 4.350 -0.001 0.000 0.274 106 E C -0.762 175.943 176.600 0.175 0.000 0.948 106 E CA -0.806 55.790 56.400 0.327 0.000 0.802 106 E CB 1.633 31.498 29.700 0.276 0.000 1.137 106 E HN 0.398 nan 8.360 nan 0.000 0.397 107 I N 3.855 124.258 120.570 -0.278 0.000 2.452 107 I HA 0.068 4.237 4.170 -0.001 0.000 0.287 107 I C 0.696 176.633 176.117 -0.301 0.000 1.079 107 I CA 0.106 61.031 61.300 -0.625 0.000 1.387 107 I CB 0.447 37.971 38.000 -0.794 0.000 1.404 107 I HN 0.240 nan 8.210 nan 0.000 0.522 108 K N 7.632 127.920 120.400 -0.187 0.000 2.227 108 K HA 0.344 4.663 4.320 -0.001 0.000 0.280 108 K C -0.288 176.104 176.600 -0.347 0.000 1.041 108 K CA -0.498 55.697 56.287 -0.154 0.000 0.905 108 K CB 1.206 33.745 32.500 0.063 0.000 1.068 108 K HN 0.583 nan 8.250 nan 0.000 0.470 109 R N 1.353 121.455 120.500 -0.663 0.000 2.939 109 R HA 0.317 4.656 4.340 -0.001 0.000 0.254 109 R C -0.632 175.533 176.300 -0.225 0.000 1.123 109 R CA -0.524 55.259 56.100 -0.527 0.000 1.020 109 R CB 1.458 31.205 30.300 -0.922 0.000 1.206 109 R HN 0.818 nan 8.270 nan 0.000 0.491 110 T N -0.879 113.620 114.554 -0.091 0.000 2.899 110 T HA 0.212 4.562 4.350 -0.001 0.000 0.295 110 T C 0.567 175.368 174.700 0.167 0.000 1.033 110 T CA -0.725 61.401 62.100 0.045 0.000 1.084 110 T CB 0.999 69.886 68.868 0.031 0.000 0.979 110 T HN 0.207 nan 8.240 nan 0.000 0.532 111 V N 1.542 121.586 119.914 0.216 0.000 2.872 111 V HA 0.438 4.557 4.120 -0.001 0.000 0.307 111 V C 0.673 176.914 176.094 0.246 0.000 1.072 111 V CA 0.439 62.905 62.300 0.278 0.000 1.148 111 V CB 0.392 32.319 31.823 0.173 0.000 0.954 111 V HN 1.290 nan 8.190 nan 0.000 0.490 112 A N 4.429 127.450 122.820 0.335 0.000 2.611 112 A HA 0.752 5.071 4.320 -0.001 0.000 0.282 112 A C -0.143 177.631 177.584 0.317 0.000 1.114 112 A CA 0.003 52.203 52.037 0.270 0.000 0.800 112 A CB 0.805 19.947 19.000 0.236 0.000 1.325 112 A HN 1.389 nan 8.150 nan 0.000 0.411 113 A N 4.161 127.128 122.820 0.246 0.000 2.466 113 A HA 0.652 4.971 4.320 -0.001 0.000 0.238 113 A C -2.157 175.452 177.584 0.041 0.000 1.074 113 A CA -0.828 51.316 52.037 0.178 0.000 0.774 113 A CB -0.344 18.739 19.000 0.138 0.000 1.015 113 A HN 0.563 nan 8.150 nan 0.000 0.498 114 P HA 0.236 nan 4.420 nan 0.000 0.284 114 P C -0.649 176.598 177.300 -0.089 0.000 1.253 114 P CA -0.218 62.826 63.100 -0.094 0.000 0.800 114 P CB 1.143 32.606 31.700 -0.395 0.000 0.961 115 S N 1.032 116.714 115.700 -0.029 0.000 2.537 115 S HA 0.374 4.843 4.470 -0.001 0.000 0.275 115 S C 0.164 174.575 174.600 -0.315 0.000 1.272 115 S CA -0.559 57.545 58.200 -0.161 0.000 1.050 115 S CB 0.697 63.889 63.200 -0.013 0.000 0.961 115 S HN 0.218 nan 8.310 nan 0.000 0.496 116 V N 4.112 123.665 119.914 -0.603 0.000 2.555 116 V HA 0.642 4.761 4.120 -0.001 0.000 0.302 116 V C -0.935 174.624 176.094 -0.892 0.000 1.038 116 V CA -0.592 61.384 62.300 -0.540 0.000 0.887 116 V CB 0.838 32.468 31.823 -0.321 0.000 0.991 116 V HN 0.820 nan 8.190 nan 0.000 0.434 117 F N 4.104 123.986 119.950 -0.114 0.000 2.599 117 F HA 0.723 5.250 4.527 -0.001 0.000 0.311 117 F C -0.379 175.250 175.800 -0.284 0.000 1.076 117 F CA -0.797 57.064 58.000 -0.232 0.000 0.937 117 F CB 2.141 40.941 39.000 -0.333 0.000 1.282 117 F HN 0.350 nan 8.300 nan 0.000 0.460 118 I N 1.589 122.052 120.570 -0.178 0.000 2.647 118 I HA 0.605 4.774 4.170 -0.001 0.000 0.295 118 I C -1.888 174.039 176.117 -0.318 0.000 1.078 118 I CA -0.684 60.578 61.300 -0.065 0.000 1.048 118 I CB 1.640 39.762 38.000 0.203 0.000 1.239 118 I HN 0.475 nan 8.210 nan 0.000 0.421 119 F N 7.172 127.250 119.950 0.212 0.000 2.467 119 F HA 0.594 5.120 4.527 -0.001 0.000 0.336 119 F C -2.338 173.373 175.800 -0.149 0.000 1.123 119 F CA -2.355 55.654 58.000 0.014 0.000 0.964 119 F CB 1.394 40.412 39.000 0.030 0.000 1.136 119 F HN 0.220 nan 8.300 nan 0.000 0.447 120 P HA 0.268 nan 4.420 nan 0.000 0.277 120 P C -2.567 174.587 177.300 -0.243 0.000 1.240 120 P CA -1.164 61.525 63.100 -0.684 0.000 0.798 120 P CB 0.463 31.720 31.700 -0.739 0.000 0.979 121 P HA 0.150 nan 4.420 nan 0.000 0.277 121 P C -0.409 176.776 177.300 -0.191 0.000 1.240 121 P CA -0.349 62.599 63.100 -0.253 0.000 0.798 121 P CB 0.434 31.858 31.700 -0.460 0.000 0.979 122 S N 0.049 115.659 115.700 -0.150 0.000 2.592 122 S HA 0.099 4.568 4.470 -0.001 0.000 0.271 122 S C 0.442 174.986 174.600 -0.092 0.000 1.326 122 S CA -0.210 57.928 58.200 -0.104 0.000 1.024 122 S CB 0.322 63.468 63.200 -0.090 0.000 0.921 122 S HN 0.360 nan 8.310 nan 0.000 0.527 123 D N 1.022 121.389 120.400 -0.055 0.000 2.144 123 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 123 D C 1.591 177.868 176.300 -0.038 0.000 0.984 123 D CA 1.387 55.368 54.000 -0.032 0.000 0.834 123 D CB -0.237 40.556 40.800 -0.011 0.000 0.955 123 D HN 0.831 nan 8.370 nan 0.000 0.465 124 E N 0.382 120.556 120.200 -0.044 0.000 2.077 124 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 124 E C 2.107 178.676 176.600 -0.051 0.000 0.989 124 E CA 1.021 57.396 56.400 -0.042 0.000 0.800 124 E CB 0.005 29.680 29.700 -0.043 0.000 0.746 124 E HN 0.355 nan 8.360 nan 0.000 0.452 125 Q N 0.222 119.979 119.800 -0.072 0.000 2.046 125 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 125 Q C 2.431 178.382 176.000 -0.082 0.000 0.975 125 Q CA 1.024 56.778 55.803 -0.082 0.000 0.836 125 Q CB -0.052 28.621 28.738 -0.109 0.000 0.896 125 Q HN 0.371 nan 8.270 nan 0.000 0.428 126 L N 0.691 121.856 121.223 -0.097 0.000 2.051 126 L HA -0.274 4.065 4.340 -0.001 0.000 0.214 126 L C 2.482 179.333 176.870 -0.032 0.000 1.076 126 L CA 1.482 56.276 54.840 -0.078 0.000 0.758 126 L CB -0.473 41.550 42.059 -0.060 0.000 0.890 126 L HN 0.210 nan 8.230 nan 0.000 0.433 127 K N 0.505 120.889 120.400 -0.026 0.000 1.977 127 K HA -0.218 4.101 4.320 -0.001 0.000 0.218 127 K C 2.168 178.759 176.600 -0.015 0.000 1.051 127 K CA 1.996 58.275 56.287 -0.014 0.000 0.953 127 K CB -0.744 31.747 32.500 -0.016 0.000 0.727 127 K HN 0.343 nan 8.250 nan 0.000 0.445 128 S N -1.007 114.678 115.700 -0.024 0.000 2.484 128 S HA -0.132 4.338 4.470 -0.001 0.000 0.250 128 S C 1.248 175.836 174.600 -0.019 0.000 0.995 128 S CA 1.512 59.698 58.200 -0.023 0.000 0.967 128 S CB -0.568 62.614 63.200 -0.029 0.000 0.752 128 S HN 0.600 nan 8.310 nan 0.000 0.517 129 G N -1.563 107.226 108.800 -0.019 0.000 2.148 129 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.157 129 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.157 129 G C 0.054 174.945 174.900 -0.016 0.000 1.012 129 G CA -0.092 45.002 45.100 -0.010 0.000 0.677 129 G HN 0.820 nan 8.290 nan 0.000 0.506 130 T N -0.791 113.739 114.554 -0.039 0.000 2.786 130 T HA 0.786 5.135 4.350 -0.001 0.000 0.316 130 T C -1.212 173.416 174.700 -0.120 0.000 1.503 130 T CA 0.402 62.468 62.100 -0.057 0.000 1.019 130 T CB 1.831 70.670 68.868 -0.048 0.000 1.415 130 T HN 1.694 nan 8.240 nan 0.000 0.496 131 A N 1.355 124.083 122.820 -0.153 0.000 2.381 131 A HA 0.756 5.076 4.320 -0.001 0.000 0.299 131 A C -0.749 176.689 177.584 -0.243 0.000 1.049 131 A CA -0.603 51.259 52.037 -0.292 0.000 0.715 131 A CB 1.400 20.079 19.000 -0.534 0.000 1.222 131 A HN 0.583 nan 8.150 nan 0.000 0.428 132 S N 1.173 116.733 115.700 -0.233 0.000 2.530 132 S HA 0.565 5.034 4.470 -0.001 0.000 0.322 132 S C -0.401 174.107 174.600 -0.153 0.000 1.085 132 S CA -0.473 57.624 58.200 -0.171 0.000 1.096 132 S CB 1.289 64.421 63.200 -0.114 0.000 0.988 132 S HN 0.657 nan 8.310 nan 0.000 0.466 133 V N 3.919 123.738 119.914 -0.158 0.000 2.398 133 V HA 0.546 4.665 4.120 -0.001 0.000 0.286 133 V C -0.203 175.964 176.094 0.122 0.000 1.026 133 V CA -0.673 61.615 62.300 -0.020 0.000 0.868 133 V CB 1.539 33.302 31.823 -0.100 0.000 0.982 133 V HN 0.621 nan 8.190 nan 0.000 0.443 134 V N 3.756 123.915 119.914 0.408 0.000 2.555 134 V HA 0.440 4.559 4.120 -0.001 0.000 0.302 134 V C -0.353 176.169 176.094 0.712 0.000 1.038 134 V CA -0.473 62.152 62.300 0.543 0.000 0.887 134 V CB 1.949 33.998 31.823 0.376 0.000 0.991 134 V HN 1.026 nan 8.190 nan 0.000 0.434 135 c N 6.864 125.840 118.600 0.627 0.000 2.319 135 c HA 0.763 5.332 4.570 -0.001 0.000 0.323 135 c C -0.567 173.688 174.090 0.275 0.000 1.277 135 c CA -0.646 55.866 56.329 0.305 0.000 1.517 135 c CB 0.310 42.748 42.510 -0.120 0.000 2.206 135 c HN 0.821 nan 8.230 nan 0.000 0.486 136 L N 6.501 127.906 121.223 0.304 0.000 2.309 136 L HA 0.787 5.126 4.340 -0.001 0.000 0.282 136 L C -1.135 175.895 176.870 0.267 0.000 1.036 136 L CA -0.125 54.919 54.840 0.339 0.000 0.806 136 L CB 1.394 43.734 42.059 0.470 0.000 1.220 136 L HN 0.606 nan 8.230 nan 0.000 0.429 137 L N 5.640 126.994 121.223 0.218 0.000 2.345 137 L HA 0.491 4.830 4.340 -0.001 0.000 0.274 137 L C -0.256 176.821 176.870 0.343 0.000 0.999 137 L CA 0.081 54.990 54.840 0.115 0.000 0.849 137 L CB 1.099 43.060 42.059 -0.163 0.000 1.220 137 L HN 0.646 nan 8.230 nan 0.000 0.422 138 N N 3.920 122.831 118.700 0.351 0.000 2.408 138 N HA 0.235 4.974 4.740 -0.001 0.000 0.280 138 N C -0.853 174.854 175.510 0.328 0.000 1.002 138 N CA -0.411 52.861 53.050 0.369 0.000 0.907 138 N CB 0.895 39.624 38.487 0.403 0.000 1.161 138 N HN 0.563 nan 8.380 nan 0.000 0.488 139 N N 2.452 121.306 118.700 0.257 0.000 2.556 139 N HA -0.228 4.511 4.740 -0.001 0.000 0.288 139 N C -1.313 174.325 175.510 0.214 0.000 1.226 139 N CA 1.037 54.172 53.050 0.143 0.000 0.719 139 N CB -1.264 37.286 38.487 0.105 0.000 0.923 139 N HN 0.468 nan 8.380 nan 0.000 0.544 140 F N -0.500 119.498 119.950 0.080 0.000 2.599 140 F HA 0.787 5.312 4.527 -0.002 0.000 0.311 140 F C -1.092 174.837 175.800 0.214 0.000 1.076 140 F CA -1.354 56.664 58.000 0.030 0.000 0.937 140 F CB 1.477 40.317 39.000 -0.268 0.000 1.282 140 F HN 0.103 nan 8.300 nan 0.000 0.460 141 Y N 3.766 124.269 120.300 0.338 0.000 2.396 141 Y HA 0.582 5.130 4.550 -0.003 0.000 0.332 141 Y C -2.870 173.302 175.900 0.454 0.000 1.034 141 Y CA -2.251 56.050 58.100 0.335 0.000 1.057 141 Y CB 2.599 41.167 38.460 0.180 0.000 1.220 141 Y HN 0.534 nan 8.280 nan 0.000 0.440 142 P HA 0.240 nan 4.420 nan 0.000 0.302 142 P C 0.147 177.375 177.300 -0.120 0.000 1.307 142 P CA -0.115 62.444 63.100 -0.902 0.000 0.754 142 P CB 1.402 32.589 31.700 -0.855 0.000 1.298 143 R N -0.627 119.634 120.500 -0.398 0.000 2.092 143 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 143 R C 0.353 176.691 176.300 0.063 0.000 1.119 143 R CA 0.907 56.795 56.100 -0.353 0.000 0.970 143 R CB -0.209 29.621 30.300 -0.784 0.000 0.864 143 R HN 0.531 nan 8.270 nan 0.000 0.440 144 E N 0.885 121.077 120.200 -0.013 0.000 2.415 144 E HA 0.245 4.594 4.350 -0.001 0.000 0.260 144 E C -0.752 175.923 176.600 0.125 0.000 1.016 144 E CA 0.151 56.570 56.400 0.032 0.000 0.924 144 E CB 0.946 30.629 29.700 -0.028 0.000 0.961 144 E HN 0.272 nan 8.360 nan 0.000 0.459 145 A N 2.511 125.370 122.820 0.065 0.000 2.606 145 A HA 0.594 4.914 4.320 -0.001 0.000 0.293 145 A C -1.006 176.549 177.584 -0.048 0.000 1.082 145 A CA -0.951 51.081 52.037 -0.008 0.000 0.685 145 A CB 1.660 20.523 19.000 -0.228 0.000 1.284 145 A HN 0.329 nan 8.150 nan 0.000 0.408 146 K N 0.591 120.946 120.400 -0.075 0.000 2.323 146 K HA 0.679 4.999 4.320 -0.001 0.000 0.259 146 K C -1.749 174.785 176.600 -0.111 0.000 0.947 146 K CA -0.307 55.937 56.287 -0.071 0.000 0.819 146 K CB 1.593 34.059 32.500 -0.056 0.000 1.109 146 K HN 0.536 nan 8.250 nan 0.000 0.429 147 V N 5.063 124.918 119.914 -0.099 0.000 2.483 147 V HA 0.432 4.551 4.120 -0.001 0.000 0.297 147 V C -0.824 175.191 176.094 -0.132 0.000 1.027 147 V CA -0.799 61.402 62.300 -0.165 0.000 0.855 147 V CB 1.640 33.356 31.823 -0.178 0.000 0.995 147 V HN 0.690 nan 8.190 nan 0.000 0.424 148 Q N 2.992 122.682 119.800 -0.183 0.000 2.333 148 Q HA 0.406 4.746 4.340 -0.001 0.000 0.267 148 Q C -1.507 174.396 176.000 -0.163 0.000 1.012 148 Q CA -0.404 55.344 55.803 -0.091 0.000 0.824 148 Q CB 2.928 31.630 28.738 -0.060 0.000 1.290 148 Q HN 0.729 nan 8.270 nan 0.000 0.449 149 W N 2.570 123.869 121.300 -0.000 0.000 2.417 149 W HA 0.362 5.022 4.660 -0.000 0.000 0.317 149 W C 0.047 176.547 176.519 -0.032 0.000 1.121 149 W CA -0.369 56.979 57.345 0.005 0.000 1.208 149 W CB 1.141 30.623 29.460 0.036 0.000 1.253 149 W HN 0.221 nan 8.180 nan 0.000 0.533 150 K N 2.438 122.945 120.400 0.177 0.000 2.443 150 K HA 0.668 4.987 4.320 -0.001 0.000 0.252 150 K C -1.425 175.156 176.600 -0.032 0.000 0.933 150 K CA -1.082 55.227 56.287 0.038 0.000 0.792 150 K CB 2.412 34.897 32.500 -0.024 0.000 1.185 150 K HN 0.118 nan 8.250 nan 0.000 0.425 151 V N 2.734 122.555 119.914 -0.154 0.000 2.407 151 V HA 0.120 4.239 4.120 -0.001 0.000 0.291 151 V C -0.361 175.521 176.094 -0.354 0.000 1.018 151 V CA -0.654 61.409 62.300 -0.396 0.000 0.842 151 V CB 1.221 32.711 31.823 -0.554 0.000 0.996 151 V HN 0.872 nan 8.190 nan 0.000 0.426 152 D N 4.313 124.517 120.400 -0.328 0.000 2.701 152 D HA -0.212 4.427 4.640 -0.001 0.000 0.235 152 D C 1.039 177.263 176.300 -0.126 0.000 1.155 152 D CA 1.239 55.125 54.000 -0.189 0.000 0.649 152 D CB -0.783 39.946 40.800 -0.120 0.000 1.050 152 D HN 0.836 nan 8.370 nan 0.000 0.425 153 N N -2.555 116.071 118.700 -0.123 0.000 2.828 153 N HA -0.242 4.497 4.740 -0.001 0.000 0.248 153 N C -0.201 175.266 175.510 -0.071 0.000 1.044 153 N CA 1.309 54.309 53.050 -0.084 0.000 0.851 153 N CB -0.929 37.520 38.487 -0.063 0.000 1.136 153 N HN 0.565 nan 8.380 nan 0.000 0.572 154 A N 0.461 123.226 122.820 -0.090 0.000 2.305 154 A HA 0.604 4.923 4.320 -0.001 0.000 0.322 154 A C 0.263 177.818 177.584 -0.049 0.000 1.187 154 A CA -0.488 51.508 52.037 -0.067 0.000 0.825 154 A CB 0.969 19.922 19.000 -0.078 0.000 1.164 154 A HN 0.194 nan 8.150 nan 0.000 0.498 155 L N 2.108 123.317 121.223 -0.022 0.000 2.455 155 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 155 L C 0.283 177.163 176.870 0.017 0.000 1.174 155 L CA 0.874 55.716 54.840 0.004 0.000 0.869 155 L CB 0.476 42.537 42.059 0.005 0.000 1.130 155 L HN 0.673 nan 8.230 nan 0.000 0.474 156 Q N 2.674 122.509 119.800 0.058 0.000 2.215 156 Q HA 0.746 5.086 4.340 -0.001 0.000 0.256 156 Q C -0.715 175.329 176.000 0.073 0.000 0.972 156 Q CA -0.494 55.347 55.803 0.064 0.000 0.889 156 Q CB 1.957 30.756 28.738 0.102 0.000 1.281 156 Q HN 0.738 nan 8.270 nan 0.000 0.456 157 S N -2.666 113.066 115.700 0.053 0.000 2.552 157 S HA 0.589 5.058 4.470 -0.001 0.000 0.272 157 S C 0.401 175.023 174.600 0.037 0.000 1.150 157 S CA -0.305 57.926 58.200 0.052 0.000 0.849 157 S CB 1.335 64.558 63.200 0.038 0.000 1.113 157 S HN 0.952 nan 8.310 nan 0.000 0.458 158 G N 1.736 110.560 108.800 0.039 0.000 2.205 158 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.269 158 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.269 158 G C 0.177 175.088 174.900 0.019 0.000 0.977 158 G CA 0.836 45.953 45.100 0.029 0.000 0.652 158 G HN 1.573 nan 8.290 nan 0.000 0.539 159 N N -0.338 118.369 118.700 0.011 0.000 2.291 159 N HA 0.367 5.106 4.740 -0.001 0.000 0.244 159 N C 0.182 175.658 175.510 -0.057 0.000 1.216 159 N CA 0.592 53.630 53.050 -0.020 0.000 0.879 159 N CB 0.303 38.772 38.487 -0.029 0.000 1.167 159 N HN 0.904 nan 8.380 nan 0.000 0.515 160 S N -1.253 114.442 115.700 -0.009 0.000 2.595 160 S HA 0.625 5.094 4.470 -0.001 0.000 0.281 160 S C -1.041 173.600 174.600 0.069 0.000 1.117 160 S CA -0.706 57.498 58.200 0.006 0.000 0.873 160 S CB 2.582 65.831 63.200 0.082 0.000 1.108 160 S HN 0.113 nan 8.310 nan 0.000 0.477 161 Q N 0.170 120.025 119.800 0.091 0.000 2.359 161 Q HA 0.494 4.834 4.340 -0.001 0.000 0.274 161 Q C -1.459 174.621 176.000 0.133 0.000 1.074 161 Q CA -0.522 55.337 55.803 0.094 0.000 0.810 161 Q CB 2.588 31.361 28.738 0.060 0.000 1.342 161 Q HN 0.789 nan 8.270 nan 0.000 0.427 162 E N 0.491 120.762 120.200 0.117 0.000 2.244 162 E HA 0.614 4.963 4.350 -0.001 0.000 0.266 162 E C -1.393 175.269 176.600 0.103 0.000 0.914 162 E CA -0.547 55.927 56.400 0.124 0.000 0.794 162 E CB 2.290 32.059 29.700 0.116 0.000 1.210 162 E HN 0.315 nan 8.360 nan 0.000 0.414 163 S N 1.392 117.159 115.700 0.112 0.000 2.572 163 S HA 0.479 4.949 4.470 -0.001 0.000 0.274 163 S C -1.462 173.209 174.600 0.119 0.000 1.150 163 S CA -0.632 57.627 58.200 0.098 0.000 0.944 163 S CB 1.150 64.399 63.200 0.082 0.000 1.071 163 S HN 0.216 nan 8.310 nan 0.000 0.479 164 V N 3.858 123.840 119.914 0.112 0.000 2.680 164 V HA 0.618 4.737 4.120 -0.001 0.000 0.309 164 V C 0.828 176.998 176.094 0.127 0.000 1.052 164 V CA -0.718 61.664 62.300 0.136 0.000 0.908 164 V CB 1.798 33.693 31.823 0.121 0.000 1.001 164 V HN 1.024 nan 8.190 nan 0.000 0.431 165 T N 0.525 115.161 114.554 0.137 0.000 2.754 165 T HA 0.391 4.740 4.350 -0.001 0.000 0.286 165 T C -0.032 174.753 174.700 0.142 0.000 0.997 165 T CA -0.539 61.621 62.100 0.100 0.000 0.982 165 T CB 0.991 69.889 68.868 0.051 0.000 1.027 165 T HN 0.574 nan 8.240 nan 0.000 0.529 166 E N 0.363 120.599 120.200 0.060 0.000 2.318 166 E HA 0.165 4.514 4.350 -0.001 0.000 0.265 166 E C 0.042 176.556 176.600 -0.144 0.000 1.069 166 E CA -0.536 55.892 56.400 0.048 0.000 0.893 166 E CB 1.015 30.726 29.700 0.017 0.000 1.076 166 E HN 0.756 nan 8.360 nan 0.000 0.414 167 Q N 1.721 121.340 119.800 -0.303 0.000 2.269 167 Q HA -0.116 4.223 4.340 -0.001 0.000 0.300 167 Q C -0.128 175.634 176.000 -0.397 0.000 1.070 167 Q CA 0.332 55.704 55.803 -0.718 0.000 0.957 167 Q CB 0.468 28.889 28.738 -0.529 0.000 1.131 167 Q HN 0.308 nan 8.270 nan 0.000 0.377 168 D N 1.764 121.921 120.400 -0.405 0.000 2.414 168 D HA -0.040 4.600 4.640 -0.001 0.000 0.242 168 D C 0.411 176.593 176.300 -0.197 0.000 1.129 168 D CA 0.457 54.317 54.000 -0.234 0.000 0.885 168 D CB 1.050 41.733 40.800 -0.196 0.000 1.198 168 D HN 0.714 nan 8.370 nan 0.000 0.437 169 S N 3.125 118.745 115.700 -0.133 0.000 2.481 169 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 169 S C 1.296 175.835 174.600 -0.101 0.000 0.996 169 S CA 0.526 58.662 58.200 -0.107 0.000 0.942 169 S CB 0.434 63.593 63.200 -0.068 0.000 0.768 169 S HN 0.466 nan 8.310 nan 0.000 0.520 170 K N 0.982 121.322 120.400 -0.100 0.000 2.274 170 K HA 0.167 4.487 4.320 -0.001 0.000 0.219 170 K C 1.433 177.970 176.600 -0.103 0.000 1.058 170 K CA 0.387 56.623 56.287 -0.085 0.000 0.920 170 K CB -0.371 32.093 32.500 -0.060 0.000 1.124 170 K HN 0.119 nan 8.250 nan 0.000 0.464 171 D N 1.313 121.652 120.400 -0.101 0.000 2.133 171 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 171 D C 0.188 176.394 176.300 -0.157 0.000 0.997 171 D CA 1.290 55.228 54.000 -0.103 0.000 0.840 171 D CB 0.038 40.782 40.800 -0.095 0.000 0.947 171 D HN 0.072 nan 8.370 nan 0.000 0.452 172 S N -1.269 114.304 115.700 -0.213 0.000 3.593 172 S HA -0.152 4.317 4.470 -0.001 0.000 0.301 172 S C 0.483 174.905 174.600 -0.296 0.000 1.209 172 S CA 0.820 58.840 58.200 -0.301 0.000 0.878 172 S CB -1.720 61.269 63.200 -0.352 0.000 1.000 172 S HN 0.595 nan 8.310 nan 0.000 0.578 173 T N -1.348 113.051 114.554 -0.258 0.000 2.923 173 T HA 0.789 5.138 4.350 -0.001 0.000 0.281 173 T C -0.492 173.928 174.700 -0.467 0.000 0.995 173 T CA -0.563 61.412 62.100 -0.209 0.000 0.985 173 T CB 1.220 70.038 68.868 -0.082 0.000 1.114 173 T HN 0.160 nan 8.240 nan 0.000 0.548 174 Y N -0.707 119.369 120.300 -0.373 0.000 2.536 174 Y HA 0.635 5.183 4.550 -0.002 0.000 0.347 174 Y C 0.229 175.764 175.900 -0.608 0.000 1.000 174 Y CA -0.807 56.987 58.100 -0.509 0.000 1.051 174 Y CB 2.787 40.789 38.460 -0.763 0.000 1.259 174 Y HN 0.784 nan 8.280 nan 0.000 0.468 175 S N 2.562 118.230 115.700 -0.053 0.000 2.542 175 S HA 0.723 5.192 4.470 -0.001 0.000 0.293 175 S C -1.562 173.212 174.600 0.291 0.000 1.089 175 S CA -0.747 57.554 58.200 0.169 0.000 0.961 175 S CB 1.816 65.102 63.200 0.143 0.000 1.062 175 S HN 0.578 nan 8.310 nan 0.000 0.483 176 L N 1.365 122.856 121.223 0.447 0.000 2.354 176 L HA 0.808 5.147 4.340 -0.001 0.000 0.264 176 L C -0.750 176.262 176.870 0.238 0.000 1.008 176 L CA -0.218 54.819 54.840 0.329 0.000 0.819 176 L CB 2.192 44.475 42.059 0.372 0.000 1.339 176 L HN 0.642 nan 8.230 nan 0.000 0.420 177 S N 1.592 117.409 115.700 0.195 0.000 2.519 177 S HA 0.578 5.048 4.470 -0.001 0.000 0.309 177 S C -1.123 173.601 174.600 0.207 0.000 1.100 177 S CA -0.397 57.919 58.200 0.194 0.000 1.059 177 S CB 1.362 64.654 63.200 0.153 0.000 1.008 177 S HN 0.613 nan 8.310 nan 0.000 0.478 178 S N 3.439 119.304 115.700 0.274 0.000 2.552 178 S HA 0.630 5.099 4.470 -0.001 0.000 0.314 178 S C -0.835 174.067 174.600 0.504 0.000 1.099 178 S CA -0.399 58.029 58.200 0.379 0.000 1.070 178 S CB 0.848 64.297 63.200 0.415 0.000 0.998 178 S HN 0.692 nan 8.310 nan 0.000 0.474 179 T N 5.417 120.156 114.554 0.308 0.000 2.770 179 T HA 0.455 4.804 4.350 -0.001 0.000 0.283 179 T C -0.828 173.825 174.700 -0.079 0.000 0.988 179 T CA -0.389 61.795 62.100 0.140 0.000 0.957 179 T CB 0.978 69.891 68.868 0.075 0.000 0.930 179 T HN 0.530 nan 8.240 nan 0.000 0.443 180 L N 4.353 125.334 121.223 -0.404 0.000 2.280 180 L HA 0.566 4.906 4.340 -0.001 0.000 0.287 180 L C -0.314 176.354 176.870 -0.338 0.000 1.023 180 L CA 0.062 54.529 54.840 -0.622 0.000 0.819 180 L CB 1.059 42.278 42.059 -1.400 0.000 1.212 180 L HN 0.599 nan 8.230 nan 0.000 0.420 181 T N 6.278 120.709 114.554 -0.206 0.000 2.770 181 T HA 0.666 5.015 4.350 -0.001 0.000 0.283 181 T C -0.281 174.376 174.700 -0.072 0.000 0.988 181 T CA -0.408 61.617 62.100 -0.125 0.000 0.957 181 T CB 0.888 69.705 68.868 -0.085 0.000 0.930 181 T HN 0.427 nan 8.240 nan 0.000 0.443 182 L N 1.811 123.009 121.223 -0.042 0.000 2.327 182 L HA 0.648 4.987 4.340 -0.001 0.000 0.258 182 L C 0.731 177.622 176.870 0.035 0.000 1.024 182 L CA -1.264 53.596 54.840 0.034 0.000 0.825 182 L CB 2.193 44.335 42.059 0.139 0.000 1.386 182 L HN 0.734 nan 8.230 nan 0.000 0.417 183 S N -0.307 115.431 115.700 0.063 0.000 2.600 183 S HA 0.105 4.574 4.470 -0.001 0.000 0.265 183 S C 0.796 175.450 174.600 0.091 0.000 1.325 183 S CA -0.300 57.932 58.200 0.054 0.000 1.002 183 S CB 1.090 64.321 63.200 0.053 0.000 0.921 183 S HN 0.755 nan 8.310 nan 0.000 0.554 184 K N 0.713 121.154 120.400 0.069 0.000 2.148 184 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 184 K C 2.180 178.860 176.600 0.133 0.000 1.050 184 K CA 1.165 57.514 56.287 0.103 0.000 0.942 184 K CB -0.798 31.738 32.500 0.059 0.000 0.724 184 K HN 0.788 nan 8.250 nan 0.000 0.446 185 A N 1.296 124.168 122.820 0.086 0.000 1.930 185 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 185 A C 1.488 179.109 177.584 0.061 0.000 1.175 185 A CA 1.858 53.931 52.037 0.060 0.000 0.627 185 A CB -0.285 18.738 19.000 0.038 0.000 0.815 185 A HN 0.312 nan 8.150 nan 0.000 0.443 186 D N -2.237 118.229 120.400 0.110 0.000 2.213 186 D HA -0.034 4.606 4.640 -0.001 0.000 0.205 186 D C 1.557 178.002 176.300 0.241 0.000 0.961 186 D CA 0.779 54.866 54.000 0.145 0.000 0.853 186 D CB -0.341 40.573 40.800 0.190 0.000 0.967 186 D HN 0.527 nan 8.370 nan 0.000 0.496 187 Y N 2.117 122.511 120.300 0.157 0.000 2.181 187 Y HA -0.136 4.413 4.550 -0.002 0.000 0.288 187 Y C 1.591 177.622 175.900 0.219 0.000 1.146 187 Y CA 1.484 59.720 58.100 0.228 0.000 1.164 187 Y CB -0.008 38.499 38.460 0.078 0.000 0.982 187 Y HN -0.009 nan 8.280 nan 0.000 0.515 188 E N -0.242 119.964 120.200 0.010 0.000 2.511 188 E HA -0.104 4.245 4.350 -0.001 0.000 0.196 188 E C 1.380 177.880 176.600 -0.168 0.000 1.066 188 E CA 0.577 56.923 56.400 -0.091 0.000 0.871 188 E CB -0.040 29.666 29.700 0.010 0.000 0.863 188 E HN 0.552 nan 8.360 nan 0.000 0.520 189 K N -0.008 120.204 120.400 -0.313 0.000 2.393 189 K HA 0.098 4.417 4.320 -0.001 0.000 0.193 189 K C 0.046 176.302 176.600 -0.572 0.000 1.026 189 K CA 0.291 56.301 56.287 -0.461 0.000 1.064 189 K CB 0.296 32.430 32.500 -0.610 0.000 0.833 189 K HN 0.175 nan 8.250 nan 0.000 0.521 190 H N -0.562 118.443 119.070 -0.107 0.000 2.621 190 H HA 0.294 4.849 4.556 -0.001 0.000 0.360 190 H C 0.478 175.685 175.328 -0.201 0.000 1.163 190 H CA -0.915 55.012 56.048 -0.202 0.000 1.194 190 H CB 1.949 31.490 29.762 -0.369 0.000 1.649 190 H HN -0.215 nan 8.280 nan 0.000 0.532 191 K N 0.860 121.202 120.400 -0.096 0.000 2.161 191 K HA 0.146 4.465 4.320 -0.001 0.000 0.205 191 K C -0.041 176.473 176.600 -0.143 0.000 1.035 191 K CA 0.486 56.727 56.287 -0.076 0.000 0.970 191 K CB 0.567 33.035 32.500 -0.054 0.000 0.866 191 K HN 0.183 nan 8.250 nan 0.000 0.461 192 V N 2.866 122.614 119.914 -0.276 0.000 2.383 192 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 192 V C -0.943 174.799 176.094 -0.586 0.000 1.036 192 V CA -0.542 61.567 62.300 -0.318 0.000 0.889 192 V CB 0.145 31.854 31.823 -0.190 0.000 0.985 192 V HN 0.109 nan 8.190 nan 0.000 0.459 193 Y N 3.074 123.108 120.300 -0.443 0.000 2.328 193 Y HA 0.729 5.279 4.550 -0.002 0.000 0.337 193 Y C 0.375 176.148 175.900 -0.211 0.000 0.966 193 Y CA -0.375 57.493 58.100 -0.387 0.000 1.136 193 Y CB 1.931 39.933 38.460 -0.763 0.000 1.170 193 Y HN 0.734 nan 8.280 nan 0.000 0.470 194 A N 2.029 124.912 122.820 0.105 0.000 2.435 194 A HA 0.699 5.018 4.320 -0.001 0.000 0.304 194 A C -1.504 176.062 177.584 -0.031 0.000 1.064 194 A CA -0.712 51.350 52.037 0.040 0.000 0.727 194 A CB 1.217 20.192 19.000 -0.042 0.000 1.284 194 A HN 0.824 nan 8.150 nan 0.000 0.415 195 c N 1.776 120.233 118.600 -0.239 0.000 2.322 195 c HA 0.678 5.247 4.570 -0.001 0.000 0.324 195 c C -0.307 173.574 174.090 -0.349 0.000 1.249 195 c CA -0.342 55.644 56.329 -0.571 0.000 1.453 195 c CB -0.241 41.867 42.510 -0.671 0.000 2.145 195 c HN 0.897 nan 8.230 nan 0.000 0.466 196 E N 4.724 124.734 120.200 -0.317 0.000 2.113 196 E HA 0.572 4.922 4.350 -0.001 0.000 0.273 196 E C -1.169 175.302 176.600 -0.214 0.000 0.924 196 E CA -0.298 55.974 56.400 -0.212 0.000 0.764 196 E CB 1.356 30.969 29.700 -0.145 0.000 1.104 196 E HN 0.641 nan 8.360 nan 0.000 0.406 197 V N 3.875 123.672 119.914 -0.194 0.000 2.483 197 V HA 0.410 4.529 4.120 -0.001 0.000 0.295 197 V C -0.170 175.845 176.094 -0.133 0.000 1.035 197 V CA -0.575 61.612 62.300 -0.188 0.000 0.896 197 V CB 1.809 33.496 31.823 -0.227 0.000 0.986 197 V HN 0.741 nan 8.190 nan 0.000 0.447 198 T N 3.727 118.213 114.554 -0.113 0.000 2.848 198 T HA 0.622 4.971 4.350 -0.001 0.000 0.285 198 T C -0.805 173.884 174.700 -0.018 0.000 0.995 198 T CA -0.492 61.568 62.100 -0.066 0.000 0.970 198 T CB 1.265 70.094 68.868 -0.065 0.000 0.976 198 T HN 0.849 nan 8.240 nan 0.000 0.441 199 H N 1.218 120.210 119.070 -0.130 0.000 3.042 199 H HA 0.229 4.785 4.556 0.000 0.000 0.346 199 H C 0.438 175.723 175.328 -0.070 0.000 1.294 199 H CA -0.515 55.459 56.048 -0.123 0.000 1.141 199 H CB 2.249 31.904 29.762 -0.178 0.000 1.872 199 H HN 0.695 nan 8.280 nan 0.000 0.541 200 Q N 1.842 121.186 119.800 -0.759 0.000 2.135 200 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 200 Q C 1.343 177.199 176.000 -0.241 0.000 0.981 200 Q CA 2.031 57.565 55.803 -0.449 0.000 0.856 200 Q CB -0.219 28.241 28.738 -0.463 0.000 0.902 200 Q HN 0.754 nan 8.270 nan 0.000 0.425 201 G N -0.311 108.394 108.800 -0.160 0.000 3.042 201 G HA2 0.171 4.130 3.960 -0.001 0.000 0.212 201 G HA3 0.171 4.130 3.960 -0.001 0.000 0.212 201 G C 0.087 175.033 174.900 0.076 0.000 1.166 201 G CA -0.360 44.776 45.100 0.060 0.000 0.767 201 G HN 0.156 nan 8.290 nan 0.000 0.546 202 L N 1.202 122.457 121.223 0.054 0.000 2.255 202 L HA 0.228 4.567 4.340 -0.001 0.000 0.289 202 L C 1.750 178.614 176.870 -0.010 0.000 1.046 202 L CA -0.530 54.326 54.840 0.027 0.000 0.816 202 L CB 1.537 43.610 42.059 0.022 0.000 1.197 202 L HN 0.118 nan 8.230 nan 0.000 0.427 203 S N 2.156 117.851 115.700 -0.009 0.000 2.435 203 S HA -0.177 4.292 4.470 -0.001 0.000 0.250 203 S C 0.747 175.332 174.600 -0.024 0.000 1.065 203 S CA 1.806 59.996 58.200 -0.015 0.000 1.243 203 S CB 0.149 63.340 63.200 -0.015 0.000 1.158 203 S HN 0.767 nan 8.310 nan 0.000 0.430 204 S N 0.714 116.396 115.700 -0.029 0.000 2.595 204 S HA 0.609 5.078 4.470 -0.001 0.000 0.281 204 S C -2.946 171.628 174.600 -0.043 0.000 1.117 204 S CA -1.227 56.952 58.200 -0.035 0.000 0.873 204 S CB 1.611 64.790 63.200 -0.034 0.000 1.108 204 S HN 0.142 nan 8.310 nan 0.000 0.477 205 P HA 0.123 nan 4.420 nan 0.000 0.264 205 P C -1.048 176.208 177.300 -0.075 0.000 1.179 205 P CA -0.019 63.042 63.100 -0.065 0.000 0.763 205 P CB 0.314 31.974 31.700 -0.066 0.000 0.806 206 V N 3.616 123.473 119.914 -0.095 0.000 2.630 206 V HA 0.470 4.589 4.120 -0.001 0.000 0.305 206 V C 0.277 176.295 176.094 -0.128 0.000 1.046 206 V CA -0.001 62.234 62.300 -0.108 0.000 0.934 206 V CB 2.069 33.818 31.823 -0.124 0.000 1.003 206 V HN 0.517 nan 8.190 nan 0.000 0.451 207 T N 4.855 119.338 114.554 -0.119 0.000 2.881 207 T HA 0.513 4.862 4.350 -0.001 0.000 0.290 207 T C -0.841 173.791 174.700 -0.113 0.000 1.000 207 T CA -0.808 61.219 62.100 -0.122 0.000 0.978 207 T CB 1.336 70.147 68.868 -0.094 0.000 0.997 207 T HN 0.470 nan 8.240 nan 0.000 0.443 208 K N 2.059 122.387 120.400 -0.120 0.000 2.371 208 K HA 0.830 5.149 4.320 -0.001 0.000 0.251 208 K C -0.634 175.955 176.600 -0.019 0.000 0.934 208 K CA -0.784 55.456 56.287 -0.078 0.000 0.798 208 K CB 2.323 34.759 32.500 -0.107 0.000 1.204 208 K HN 0.835 nan 8.250 nan 0.000 0.427 209 S N 0.668 116.392 115.700 0.040 0.000 2.643 209 S HA 0.795 5.265 4.470 -0.001 0.000 0.270 209 S C -1.054 173.669 174.600 0.205 0.000 1.166 209 S CA -1.004 57.249 58.200 0.089 0.000 0.815 209 S CB 1.221 64.419 63.200 -0.004 0.000 1.139 209 S HN 0.547 nan 8.310 nan 0.000 0.472 210 F N -0.734 119.303 119.950 0.145 0.000 2.645 210 F HA 0.824 5.350 4.527 -0.002 0.000 0.310 210 F C -1.348 174.564 175.800 0.186 0.000 1.102 210 F CA -1.013 57.075 58.000 0.147 0.000 0.952 210 F CB 1.032 40.124 39.000 0.155 0.000 1.326 210 F HN 0.565 nan 8.300 nan 0.000 0.456 211 N N 1.552 120.435 118.700 0.306 0.000 2.400 211 N HA 0.369 5.108 4.740 -0.001 0.000 0.288 211 N C -1.048 174.690 175.510 0.380 0.000 1.024 211 N CA -0.882 52.293 53.050 0.208 0.000 0.894 211 N CB 1.540 40.108 38.487 0.136 0.000 1.173 211 N HN 0.692 nan 8.380 nan 0.000 0.487 212 R N 1.656 122.348 120.500 0.319 0.000 2.594 212 R HA 0.261 4.600 4.340 -0.001 0.000 0.272 212 R C 0.496 176.920 176.300 0.208 0.000 1.074 212 R CA 0.426 56.730 56.100 0.340 0.000 1.105 212 R CB 0.164 30.567 30.300 0.172 0.000 1.008 212 R HN 0.771 nan 8.270 nan 0.000 0.472 213 G N 2.320 111.240 108.800 0.201 0.000 2.390 213 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.299 213 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.299 213 G C -0.336 174.629 174.900 0.109 0.000 1.002 213 G CA 0.978 46.157 45.100 0.131 0.000 0.979 213 G HN 0.694 nan 8.290 nan 0.000 0.513 214 E N 0.000 120.278 120.200 0.130 0.000 2.725 214 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 214 E CA 0.000 56.464 56.400 0.107 0.000 0.976 214 E CB 0.000 29.768 29.700 0.114 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440