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 1mcl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.007 0.000 0.726 2 S N -0.644 115.057 115.700 0.002 0.000 2.729 2 S HA -0.233 4.237 4.470 -0.000 0.000 0.537 2 S C 0.836 175.445 174.600 0.014 0.000 0.916 2 S CA 1.972 60.177 58.200 0.007 0.000 3.387 2 S CB -1.396 61.806 63.200 0.003 0.000 2.354 2 S HN 0.983 nan 8.310 nan 0.000 0.564 3 A N 1.079 123.906 122.820 0.012 0.000 2.305 3 A HA 0.668 4.988 4.320 -0.000 0.000 0.322 3 A C -0.591 176.999 177.584 0.011 0.000 1.187 3 A CA -0.457 51.592 52.037 0.021 0.000 0.825 3 A CB 0.380 19.394 19.000 0.023 0.000 1.164 3 A HN 0.440 nan 8.150 nan 0.000 0.498 4 L N 1.788 123.020 121.223 0.016 0.000 2.312 4 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 4 L C 0.331 177.215 176.870 0.024 0.000 1.070 4 L CA -0.172 54.669 54.840 0.002 0.000 0.805 4 L CB 1.636 43.679 42.059 -0.026 0.000 1.174 4 L HN 0.746 nan 8.230 nan 0.000 0.434 5 T N 2.307 116.875 114.554 0.023 0.000 2.729 5 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 5 T C -0.278 174.451 174.700 0.048 0.000 0.928 5 T CA -0.474 61.645 62.100 0.033 0.000 1.045 5 T CB 0.622 69.505 68.868 0.026 0.000 0.902 5 T HN 0.492 nan 8.240 nan 0.000 0.500 6 Q N 3.081 122.915 119.800 0.055 0.000 2.323 6 Q HA 0.345 4.684 4.340 -0.000 0.000 0.271 6 Q C -2.602 173.431 176.000 0.055 0.000 1.048 6 Q CA -2.447 53.403 55.803 0.079 0.000 0.792 6 Q CB 2.074 30.866 28.738 0.090 0.000 1.280 6 Q HN 0.328 nan 8.270 nan 0.000 0.441 7 P HA -0.161 nan 4.420 nan 0.000 0.275 7 P C -2.305 174.994 177.300 -0.003 0.000 1.227 7 P CA -0.325 62.784 63.100 0.015 0.000 0.808 7 P CB 0.184 31.888 31.700 0.006 0.000 0.858 8 P HA 0.034 nan 4.420 nan 0.000 0.204 8 P C 0.019 177.294 177.300 -0.043 0.000 1.214 8 P CA 0.744 63.835 63.100 -0.016 0.000 0.902 8 P CB 0.076 31.777 31.700 0.003 0.000 0.733 9 S N -1.217 114.444 115.700 -0.064 0.000 2.532 9 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 9 S C -1.252 173.257 174.600 -0.151 0.000 1.083 9 S CA -0.595 57.539 58.200 -0.109 0.000 1.025 9 S CB 0.369 63.511 63.200 -0.096 0.000 1.056 9 S HN 0.277 nan 8.310 nan 0.000 0.494 10 A N 2.303 125.027 122.820 -0.161 0.000 2.520 10 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 10 A C -0.716 176.766 177.584 -0.171 0.000 1.051 10 A CA -0.498 51.441 52.037 -0.163 0.000 0.690 10 A CB 1.484 20.390 19.000 -0.157 0.000 1.281 10 A HN 1.606 nan 8.150 nan 0.000 0.402 11 S N 0.360 115.974 115.700 -0.143 0.000 2.558 11 S HA 0.850 5.320 4.470 -0.000 0.000 0.277 11 S C -0.287 174.265 174.600 -0.080 0.000 1.143 11 S CA -0.084 58.047 58.200 -0.116 0.000 0.865 11 S CB 0.980 64.114 63.200 -0.110 0.000 1.102 11 S HN 2.216 nan 8.310 nan 0.000 0.454 12 G N 0.139 108.902 108.800 -0.061 0.000 3.015 12 G HA2 0.601 4.561 3.960 -0.000 0.000 0.281 12 G HA3 0.601 4.561 3.960 -0.000 0.000 0.281 12 G C 0.111 175.004 174.900 -0.012 0.000 1.386 12 G CA -0.352 44.724 45.100 -0.039 0.000 0.959 12 G HN 1.299 nan 8.290 nan 0.000 0.522 13 S N -0.738 114.957 115.700 -0.008 0.000 2.634 13 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 13 S C 0.584 175.184 174.600 0.000 0.000 0.952 13 S CA 0.119 58.321 58.200 0.004 0.000 0.930 13 S CB -0.431 62.770 63.200 0.001 0.000 0.780 13 S HN 1.602 nan 8.310 nan 0.000 0.498 14 L N 0.530 121.749 121.223 -0.007 0.000 3.052 14 L HA -0.074 4.266 4.340 -0.000 0.000 0.652 14 L C 0.647 177.509 176.870 -0.014 0.000 1.019 14 L CA 0.958 55.794 54.840 -0.007 0.000 1.317 14 L CB -1.147 40.915 42.059 0.006 0.000 1.728 14 L HN 0.593 nan 8.230 nan 0.000 0.839 15 G N 1.554 110.338 108.800 -0.027 0.000 2.336 15 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.194 15 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.194 15 G C -0.151 174.726 174.900 -0.039 0.000 0.999 15 G CA 0.138 45.219 45.100 -0.031 0.000 0.669 15 G HN 0.884 nan 8.290 nan 0.000 0.482 16 Q N 1.650 121.426 119.800 -0.040 0.000 2.256 16 Q HA 0.707 5.047 4.340 -0.000 0.000 0.257 16 Q C 0.247 176.210 176.000 -0.061 0.000 0.936 16 Q CA -0.187 55.590 55.803 -0.044 0.000 0.903 16 Q CB 1.299 30.017 28.738 -0.035 0.000 1.263 16 Q HN 0.240 nan 8.270 nan 0.000 0.440 17 S N 1.667 117.329 115.700 -0.063 0.000 2.544 17 S HA 0.278 4.748 4.470 -0.000 0.000 0.290 17 S C -0.540 174.013 174.600 -0.078 0.000 1.276 17 S CA -0.440 57.715 58.200 -0.076 0.000 1.075 17 S CB 0.329 63.490 63.200 -0.066 0.000 0.849 17 S HN 0.502 nan 8.310 nan 0.000 0.494 18 V N 4.025 123.881 119.914 -0.096 0.000 2.623 18 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 18 V C -0.375 175.647 176.094 -0.121 0.000 1.054 18 V CA -0.306 61.931 62.300 -0.104 0.000 0.882 18 V CB 2.149 33.903 31.823 -0.114 0.000 1.002 18 V HN 0.868 nan 8.190 nan 0.000 0.424 19 T N 7.349 121.835 114.554 -0.112 0.000 2.824 19 T HA 0.744 5.094 4.350 -0.000 0.000 0.282 19 T C -0.588 174.039 174.700 -0.123 0.000 0.993 19 T CA -0.347 61.679 62.100 -0.124 0.000 0.967 19 T CB 0.872 69.684 68.868 -0.094 0.000 0.960 19 T HN 0.607 nan 8.240 nan 0.000 0.441 20 I N 2.805 123.270 120.570 -0.174 0.000 3.100 20 I HA 0.764 4.934 4.170 -0.000 0.000 0.312 20 I C 0.331 176.417 176.117 -0.051 0.000 1.063 20 I CA -0.851 60.375 61.300 -0.123 0.000 1.031 20 I CB 2.151 40.054 38.000 -0.163 0.000 1.243 20 I HN 0.643 nan 8.210 nan 0.000 0.483 21 S N 0.612 116.395 115.700 0.138 0.000 2.656 21 S HA 0.692 5.162 4.470 -0.000 0.000 0.273 21 S C -1.884 172.952 174.600 0.394 0.000 1.168 21 S CA -0.523 57.838 58.200 0.268 0.000 0.817 21 S CB 1.727 65.010 63.200 0.138 0.000 1.146 21 S HN 0.837 nan 8.310 nan 0.000 0.475 22 c N 1.764 120.556 118.600 0.320 0.000 2.783 22 c HA 0.893 5.463 4.570 -0.000 0.000 0.312 22 c C -0.517 173.640 174.090 0.111 0.000 1.182 22 c CA 0.125 56.559 56.329 0.175 0.000 1.432 22 c CB 0.700 43.264 42.510 0.091 0.000 1.933 22 c HN 0.944 nan 8.230 nan 0.000 0.473 23 T N 2.819 117.410 114.554 0.062 0.000 2.887 23 T HA 0.939 5.289 4.350 -0.000 0.000 0.292 23 T C 0.168 174.877 174.700 0.014 0.000 1.087 23 T CA 0.150 62.274 62.100 0.040 0.000 1.009 23 T CB 1.821 70.712 68.868 0.038 0.000 1.203 23 T HN 1.309 nan 8.240 nan 0.000 0.518 24 G N -0.199 108.603 108.800 0.002 0.000 2.772 24 G HA2 0.545 4.505 3.960 -0.000 0.000 0.284 24 G HA3 0.545 4.505 3.960 -0.000 0.000 0.284 24 G C -0.794 174.095 174.900 -0.018 0.000 1.217 24 G CA -0.485 44.603 45.100 -0.019 0.000 0.831 24 G HN 0.649 nan 8.290 nan 0.000 0.523 25 T N -0.321 114.210 114.554 -0.037 0.000 3.541 25 T HA 0.515 4.865 4.350 -0.000 0.000 0.309 25 T C 0.911 175.590 174.700 -0.036 0.000 0.973 25 T CA 0.759 62.842 62.100 -0.028 0.000 0.993 25 T CB 0.366 69.219 68.868 -0.025 0.000 1.206 25 T HN 1.099 nan 8.240 nan 0.000 0.489 26 S N 1.008 116.680 115.700 -0.046 0.000 1.577 26 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 26 S C 0.740 175.302 174.600 -0.063 0.000 0.755 26 S CA 1.880 60.065 58.200 -0.026 0.000 1.398 26 S CB -1.362 61.848 63.200 0.016 0.000 1.552 26 S HN 0.731 nan 8.310 nan 0.000 0.510 27 S N 2.369 118.044 115.700 -0.042 0.000 2.505 27 S HA 0.434 4.904 4.470 -0.000 0.000 0.276 27 S C 0.606 175.054 174.600 -0.253 0.000 1.274 27 S CA 0.325 58.516 58.200 -0.015 0.000 1.053 27 S CB 1.311 64.544 63.200 0.055 0.000 0.919 27 S HN 0.652 nan 8.310 nan 0.000 0.490 28 D N 1.262 121.256 120.400 -0.677 0.000 4.426 28 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 28 D C 0.319 176.017 176.300 -1.005 0.000 0.908 28 D CA 2.287 55.723 54.000 -0.939 0.000 2.019 28 D CB -1.256 39.337 40.800 -0.345 0.000 1.119 28 D HN 0.672 nan 8.370 nan 0.000 0.419 29 V N 0.428 120.071 119.914 -0.452 0.000 2.071 29 V HA 0.790 4.910 4.120 -0.000 0.000 0.254 29 V C 1.020 177.018 176.094 -0.160 0.000 1.456 29 V CA 0.810 62.960 62.300 -0.250 0.000 1.383 29 V CB 0.021 31.759 31.823 -0.141 0.000 1.433 29 V HN 0.647 nan 8.190 nan 0.000 0.499 30 G N 2.032 110.740 108.800 -0.153 0.000 2.793 30 G HA2 0.525 4.485 3.960 -0.000 0.000 0.248 30 G HA3 0.525 4.485 3.960 -0.000 0.000 0.248 30 G C 0.309 175.246 174.900 0.062 0.000 1.198 30 G CA -0.198 44.893 45.100 -0.016 0.000 0.865 30 G HN 0.716 nan 8.290 nan 0.000 0.534 31 G N -0.473 108.390 108.800 0.104 0.000 3.471 31 G HA2 0.369 4.329 3.960 -0.000 0.000 0.254 31 G HA3 0.369 4.329 3.960 -0.000 0.000 0.254 31 G C -0.304 174.701 174.900 0.174 0.000 1.199 31 G CA 0.303 45.467 45.100 0.107 0.000 1.683 31 G HN 0.672 nan 8.290 nan 0.000 0.625 32 Y N 0.681 120.998 120.300 0.029 0.000 2.513 32 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 32 Y C -0.884 175.056 175.900 0.067 0.000 1.075 32 Y CA -2.870 55.256 58.100 0.043 0.000 1.190 32 Y CB -0.123 38.359 38.460 0.036 0.000 1.111 32 Y HN 0.180 nan 8.280 nan 0.000 0.644 33 N N 3.095 121.920 118.700 0.209 0.000 2.420 33 N HA 0.343 5.083 4.740 -0.000 0.000 0.249 33 N C -1.314 174.238 175.510 0.071 0.000 1.033 33 N CA 0.263 53.379 53.050 0.111 0.000 0.944 33 N CB 0.545 39.054 38.487 0.036 0.000 1.113 33 N HN 0.449 nan 8.380 nan 0.000 0.502 34 Y N 2.986 123.336 120.300 0.083 0.000 2.966 34 Y HA 0.598 5.148 4.550 -0.000 0.000 0.235 34 Y C -0.513 175.402 175.900 0.025 0.000 2.373 34 Y CA -0.204 57.935 58.100 0.064 0.000 0.920 34 Y CB 0.435 38.955 38.460 0.099 0.000 1.791 34 Y HN 0.198 nan 8.280 nan 0.000 0.441 35 V N 0.992 121.094 119.914 0.313 0.000 3.264 35 V HA -0.055 4.065 4.120 -0.000 0.000 0.470 35 V C -0.719 175.399 176.094 0.039 0.000 0.682 35 V CA -0.107 62.236 62.300 0.072 0.000 2.011 35 V CB -1.459 30.374 31.823 0.015 0.000 2.470 35 V HN 0.591 nan 8.190 nan 0.000 0.498 36 S N 3.376 119.009 115.700 -0.112 0.000 2.566 36 S HA 0.839 5.309 4.470 -0.000 0.000 0.298 36 S C -1.123 173.264 174.600 -0.355 0.000 1.083 36 S CA -0.586 57.514 58.200 -0.166 0.000 0.978 36 S CB 1.680 64.719 63.200 -0.268 0.000 1.073 36 S HN 0.611 nan 8.310 nan 0.000 0.491 37 W N 2.486 123.670 121.300 -0.193 0.000 2.475 37 W HA 0.580 5.240 4.660 -0.000 0.000 0.317 37 W C -1.216 175.152 176.519 -0.251 0.000 1.046 37 W CA -0.442 56.849 57.345 -0.090 0.000 1.215 37 W CB 0.872 30.332 29.460 0.000 0.000 1.335 37 W HN 0.544 nan 8.180 nan 0.000 0.471 38 Y N 1.472 121.942 120.300 0.283 0.000 2.468 38 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 38 Y C 0.298 176.246 175.900 0.080 0.000 1.021 38 Y CA -1.373 56.838 58.100 0.185 0.000 1.079 38 Y CB 1.564 40.181 38.460 0.261 0.000 1.226 38 Y HN 0.335 nan 8.280 nan 0.000 0.460 39 Q N 1.501 121.349 119.800 0.079 0.000 2.204 39 Q HA 0.580 4.920 4.340 -0.000 0.000 0.254 39 Q C -1.415 174.686 176.000 0.168 0.000 0.981 39 Q CA -0.885 54.831 55.803 -0.146 0.000 0.897 39 Q CB 2.090 30.631 28.738 -0.328 0.000 1.273 39 Q HN 0.803 nan 8.270 nan 0.000 0.464 40 Q N 0.197 120.139 119.800 0.236 0.000 2.435 40 Q HA 0.359 4.699 4.340 -0.000 0.000 0.282 40 Q C -1.740 174.500 176.000 0.400 0.000 1.020 40 Q CA -0.488 55.489 55.803 0.289 0.000 0.820 40 Q CB 1.808 30.720 28.738 0.290 0.000 1.436 40 Q HN 0.773 nan 8.270 nan 0.000 0.395 41 H N 0.220 119.344 119.070 0.090 0.000 2.869 41 H HA 0.548 5.104 4.556 -0.000 0.000 0.342 41 H C 0.701 176.069 175.328 0.066 0.000 1.250 41 H CA -0.446 55.652 56.048 0.084 0.000 1.217 41 H CB 1.879 31.683 29.762 0.071 0.000 1.917 41 H HN 0.907 nan 8.280 nan 0.000 0.586 42 A N 0.759 123.683 122.820 0.174 0.000 1.464 42 A HA -0.319 4.001 4.320 -0.000 0.000 0.368 42 A C 1.206 178.836 177.584 0.077 0.000 4.991 42 A CA 2.531 54.630 52.037 0.104 0.000 1.018 42 A CB -1.592 17.470 19.000 0.103 0.000 0.583 42 A HN 1.096 nan 8.150 nan 0.000 0.501 43 G N -1.378 107.468 108.800 0.076 0.000 3.332 43 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 43 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 43 G C -0.869 174.056 174.900 0.042 0.000 2.973 43 G CA 0.779 45.907 45.100 0.047 0.000 0.684 43 G HN 1.054 nan 8.290 nan 0.000 0.317 44 K N 0.871 121.299 120.400 0.048 0.000 2.579 44 K HA 0.804 5.124 4.320 -0.000 0.000 0.284 44 K C -0.258 176.355 176.600 0.022 0.000 0.990 44 K CA -0.571 55.739 56.287 0.037 0.000 0.880 44 K CB 1.962 34.497 32.500 0.058 0.000 1.488 44 K HN 0.868 nan 8.250 nan 0.000 0.425 45 A N 2.541 125.364 122.820 0.005 0.000 2.483 45 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 45 A C -2.274 175.320 177.584 0.018 0.000 1.070 45 A CA -0.740 51.291 52.037 -0.011 0.000 0.770 45 A CB -0.603 18.392 19.000 -0.008 0.000 1.008 45 A HN 0.535 nan 8.150 nan 0.000 0.497 46 P HA 0.284 nan 4.420 nan 0.000 0.272 46 P C -0.658 176.731 177.300 0.149 0.000 1.248 46 P CA 0.194 63.332 63.100 0.065 0.000 0.799 46 P CB 0.318 31.958 31.700 -0.100 0.000 0.997 47 K N -0.174 120.391 120.400 0.276 0.000 2.670 47 K HA 0.274 4.594 4.320 -0.000 0.000 0.274 47 K C -1.756 174.944 176.600 0.166 0.000 1.068 47 K CA -0.424 55.965 56.287 0.170 0.000 0.967 47 K CB 0.224 32.757 32.500 0.054 0.000 1.297 47 K HN 0.018 nan 8.250 nan 0.000 0.477 48 V N 6.779 126.765 119.914 0.121 0.000 2.509 48 V HA 0.032 4.152 4.120 -0.000 0.000 0.297 48 V C 1.398 177.438 176.094 -0.091 0.000 1.014 48 V CA 0.781 63.010 62.300 -0.117 0.000 1.127 48 V CB -0.181 31.565 31.823 -0.129 0.000 0.925 48 V HN 0.847 nan 8.190 nan 0.000 0.480 49 I N 2.978 123.466 120.570 -0.137 0.000 4.082 49 I HA 0.563 4.733 4.170 -0.000 0.000 0.337 49 I C 0.366 176.445 176.117 -0.062 0.000 1.352 49 I CA 0.527 61.720 61.300 -0.179 0.000 1.097 49 I CB 0.331 38.063 38.000 -0.448 0.000 1.048 49 I HN 0.429 nan 8.210 nan 0.000 0.393 50 I N 0.481 121.058 120.570 0.012 0.000 2.897 50 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 50 I C -1.786 174.411 176.117 0.134 0.000 1.527 50 I CA -0.882 60.478 61.300 0.099 0.000 0.979 50 I CB 2.661 40.749 38.000 0.146 0.000 1.360 50 I HN 0.189 nan 8.210 nan 0.000 0.495 51 Y N 1.227 121.539 120.300 0.019 0.000 2.609 51 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 51 Y C -0.413 175.553 175.900 0.110 0.000 1.129 51 Y CA -1.287 56.839 58.100 0.043 0.000 1.040 51 Y CB 1.056 39.531 38.460 0.025 0.000 1.310 51 Y HN 0.677 nan 8.280 nan 0.000 0.460 52 E N 1.726 122.056 120.200 0.217 0.000 2.297 52 E HA -0.239 4.111 4.350 -0.000 0.000 0.228 52 E C 0.343 176.902 176.600 -0.068 0.000 1.213 52 E CA 0.919 57.320 56.400 0.001 0.000 0.712 52 E CB -1.103 28.479 29.700 -0.196 0.000 1.202 52 E HN 0.891 nan 8.360 nan 0.000 0.376 53 V N -1.589 118.352 119.914 0.044 0.000 0.449 53 V HA -0.512 3.608 4.120 -0.000 0.000 0.092 53 V C 1.260 177.385 176.094 0.053 0.000 2.531 53 V CA 2.912 65.253 62.300 0.069 0.000 3.708 53 V CB -1.210 30.634 31.823 0.036 0.000 0.981 53 V HN 0.829 nan 8.190 nan 0.000 1.031 54 N N -2.069 116.591 118.700 -0.067 0.000 1.986 54 N HA 0.152 4.892 4.740 -0.000 0.000 0.227 54 N C 0.066 175.478 175.510 -0.164 0.000 1.387 54 N CA -0.429 52.578 53.050 -0.072 0.000 0.810 54 N CB 0.712 39.171 38.487 -0.046 0.000 1.140 54 N HN 0.497 nan 8.380 nan 0.000 0.504 55 K N 1.582 121.753 120.400 -0.382 0.000 2.172 55 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 55 K C -0.585 175.744 176.600 -0.452 0.000 1.013 55 K CA -0.429 55.539 56.287 -0.532 0.000 0.913 55 K CB 1.737 33.684 32.500 -0.923 0.000 1.055 55 K HN 0.077 nan 8.250 nan 0.000 0.461 56 R N 2.446 122.910 120.500 -0.061 0.000 2.460 56 R HA 0.306 4.646 4.340 -0.000 0.000 0.303 56 R C -2.417 174.090 176.300 0.345 0.000 0.968 56 R CA -1.974 54.217 56.100 0.150 0.000 0.889 56 R CB 0.555 30.912 30.300 0.095 0.000 1.123 56 R HN 0.383 nan 8.270 nan 0.000 0.455 57 P HA 0.002 nan 4.420 nan 0.000 0.269 57 P C -0.761 176.594 177.300 0.092 0.000 1.217 57 P CA -0.014 63.167 63.100 0.134 0.000 0.783 57 P CB 0.613 32.335 31.700 0.037 0.000 0.898 58 S N 0.510 116.243 115.700 0.056 0.000 2.513 58 S HA 0.535 5.005 4.470 -0.000 0.000 0.276 58 S C 0.831 175.452 174.600 0.036 0.000 1.254 58 S CA 0.367 58.596 58.200 0.049 0.000 1.053 58 S CB 0.614 63.839 63.200 0.040 0.000 0.958 58 S HN 0.889 nan 8.310 nan 0.000 0.491 59 G N 1.244 110.070 108.800 0.044 0.000 2.237 59 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.153 59 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.153 59 G C -0.549 174.384 174.900 0.056 0.000 1.039 59 G CA -0.501 44.624 45.100 0.041 0.000 0.719 59 G HN 0.751 nan 8.290 nan 0.000 0.491 60 V N 0.386 120.350 119.914 0.082 0.000 2.482 60 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 60 V C -1.895 174.312 176.094 0.188 0.000 1.026 60 V CA -1.735 60.647 62.300 0.137 0.000 0.856 60 V CB 1.980 33.856 31.823 0.089 0.000 1.001 60 V HN 0.177 nan 8.190 nan 0.000 0.424 61 P HA 0.120 nan 4.420 nan 0.000 0.266 61 P C 0.839 178.224 177.300 0.143 0.000 1.195 61 P CA 0.010 63.209 63.100 0.165 0.000 0.768 61 P CB 0.612 32.384 31.700 0.120 0.000 0.838 62 D N 2.449 122.885 120.400 0.061 0.000 2.191 62 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 62 D C 1.823 178.118 176.300 -0.009 0.000 1.003 62 D CA 1.332 55.349 54.000 0.029 0.000 0.867 62 D CB 0.072 40.874 40.800 0.004 0.000 0.926 62 D HN 0.541 nan 8.370 nan 0.000 0.450 63 R N 0.262 120.707 120.500 -0.092 0.000 2.139 63 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 63 R C 0.686 176.832 176.300 -0.256 0.000 1.145 63 R CA 0.679 56.646 56.100 -0.221 0.000 0.976 63 R CB -0.736 29.340 30.300 -0.372 0.000 0.866 63 R HN 0.006 nan 8.270 nan 0.000 0.449 64 F N 2.527 122.472 119.950 -0.008 0.000 2.466 64 F HA 0.192 4.719 4.527 -0.000 0.000 0.363 64 F C 0.248 176.022 175.800 -0.044 0.000 1.109 64 F CA -0.028 57.962 58.000 -0.018 0.000 1.161 64 F CB 1.084 40.087 39.000 0.005 0.000 1.117 64 F HN -0.011 nan 8.300 nan 0.000 0.539 65 S N 1.607 117.360 115.700 0.089 0.000 2.621 65 S HA 0.900 5.370 4.470 -0.000 0.000 0.302 65 S C 0.078 174.654 174.600 -0.040 0.000 1.093 65 S CA -0.886 57.316 58.200 0.002 0.000 1.017 65 S CB 1.950 65.126 63.200 -0.040 0.000 1.077 65 S HN 0.818 nan 8.310 nan 0.000 0.517 66 G N 0.450 109.237 108.800 -0.021 0.000 2.739 66 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 66 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 66 G C -1.228 173.693 174.900 0.035 0.000 1.444 66 G CA -0.428 44.679 45.100 0.013 0.000 1.144 66 G HN 0.613 nan 8.290 nan 0.000 0.550 67 S N 0.628 116.368 115.700 0.068 0.000 2.607 67 S HA 0.817 5.287 4.470 -0.000 0.000 0.273 67 S C -1.253 173.406 174.600 0.099 0.000 1.148 67 S CA -0.938 57.297 58.200 0.059 0.000 0.833 67 S CB 2.642 65.858 63.200 0.027 0.000 1.130 67 S HN 0.754 nan 8.310 nan 0.000 0.470 68 K N 1.264 121.707 120.400 0.072 0.000 2.589 68 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 68 K C -1.980 174.649 176.600 0.049 0.000 0.974 68 K CA -0.162 56.170 56.287 0.075 0.000 0.835 68 K CB 1.849 34.395 32.500 0.077 0.000 1.272 68 K HN 0.608 nan 8.250 nan 0.000 0.444 69 S N 2.260 117.989 115.700 0.048 0.000 2.532 69 S HA 0.675 5.145 4.470 -0.000 0.000 0.299 69 S C 0.446 175.067 174.600 0.036 0.000 1.105 69 S CA 0.725 58.946 58.200 0.035 0.000 1.018 69 S CB 1.172 64.390 63.200 0.029 0.000 1.021 69 S HN 1.017 nan 8.310 nan 0.000 0.483 70 G N 4.763 113.581 108.800 0.030 0.000 2.672 70 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.332 70 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.332 70 G C 0.634 175.551 174.900 0.028 0.000 1.213 70 G CA 0.929 46.045 45.100 0.028 0.000 0.980 70 G HN 0.758 nan 8.290 nan 0.000 0.548 71 N N 0.852 119.567 118.700 0.025 0.000 2.280 71 N HA 0.131 4.871 4.740 -0.000 0.000 0.192 71 N C -0.167 175.361 175.510 0.029 0.000 1.109 71 N CA 0.707 53.768 53.050 0.018 0.000 0.855 71 N CB 0.576 39.071 38.487 0.012 0.000 0.974 71 N HN 0.408 nan 8.380 nan 0.000 0.482 72 T N 0.816 115.397 114.554 0.046 0.000 2.809 72 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 72 T C -0.527 174.236 174.700 0.105 0.000 0.992 72 T CA -0.534 61.608 62.100 0.070 0.000 0.957 72 T CB 2.064 70.968 68.868 0.060 0.000 0.942 72 T HN 0.022 nan 8.240 nan 0.000 0.439 73 A N 3.206 126.121 122.820 0.158 0.000 2.289 73 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 73 A C 0.377 178.187 177.584 0.376 0.000 1.208 73 A CA -0.662 51.531 52.037 0.261 0.000 0.845 73 A CB 0.308 19.475 19.000 0.279 0.000 1.125 73 A HN 0.764 nan 8.150 nan 0.000 0.517 74 S N 2.345 118.197 115.700 0.254 0.000 2.608 74 S HA 0.746 5.216 4.470 -0.000 0.000 0.291 74 S C -0.663 173.865 174.600 -0.121 0.000 1.146 74 S CA -0.753 57.499 58.200 0.088 0.000 1.043 74 S CB 1.647 64.860 63.200 0.021 0.000 1.037 74 S HN 0.918 nan 8.310 nan 0.000 0.520 75 L N 2.373 123.324 121.223 -0.453 0.000 2.541 75 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 75 L C -1.278 175.377 176.870 -0.359 0.000 0.966 75 L CA -0.084 54.335 54.840 -0.701 0.000 0.871 75 L CB 0.921 41.922 42.059 -1.763 0.000 1.232 75 L HN 0.831 nan 8.230 nan 0.000 0.408 76 T N 4.217 118.660 114.554 -0.184 0.000 2.797 76 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 76 T C -0.092 174.552 174.700 -0.094 0.000 0.991 76 T CA -0.477 61.549 62.100 -0.124 0.000 0.979 76 T CB 2.045 70.853 68.868 -0.101 0.000 0.943 76 T HN 0.340 nan 8.240 nan 0.000 0.444 77 V N 3.377 123.220 119.914 -0.119 0.000 2.348 77 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 77 V C 0.807 176.783 176.094 -0.196 0.000 1.037 77 V CA -0.426 61.737 62.300 -0.228 0.000 0.872 77 V CB 0.967 32.674 31.823 -0.193 0.000 1.002 77 V HN 1.069 nan 8.190 nan 0.000 0.464 78 S N 3.054 118.619 115.700 -0.226 0.000 2.660 78 S HA 0.402 4.872 4.470 -0.000 0.000 0.227 78 S C 0.877 175.391 174.600 -0.144 0.000 0.948 78 S CA 0.366 58.474 58.200 -0.154 0.000 0.948 78 S CB 0.364 63.486 63.200 -0.129 0.000 0.779 78 S HN 1.126 nan 8.310 nan 0.000 0.487 79 G N 1.384 110.083 108.800 -0.168 0.000 3.391 79 G HA2 0.240 4.199 3.960 -0.000 0.000 0.257 79 G HA3 0.240 4.199 3.960 -0.000 0.000 0.257 79 G C -0.881 173.944 174.900 -0.125 0.000 3.853 79 G CA -0.948 44.078 45.100 -0.122 0.000 0.453 79 G HN 0.245 nan 8.290 nan 0.000 0.287 80 L N 1.745 122.909 121.223 -0.099 0.000 2.534 80 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 80 L C 0.245 177.098 176.870 -0.029 0.000 1.178 80 L CA 0.525 55.326 54.840 -0.065 0.000 0.907 80 L CB 0.616 42.642 42.059 -0.056 0.000 1.164 80 L HN 0.435 nan 8.230 nan 0.000 0.482 81 Q N 3.367 123.166 119.800 -0.002 0.000 2.348 81 Q HA 0.394 4.734 4.340 -0.000 0.000 0.271 81 Q C 0.768 176.800 176.000 0.053 0.000 1.067 81 Q CA 0.005 55.823 55.803 0.025 0.000 0.839 81 Q CB 1.812 30.570 28.738 0.035 0.000 1.354 81 Q HN 0.770 nan 8.270 nan 0.000 0.447 82 A N 1.193 124.045 122.820 0.053 0.000 2.032 82 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 82 A C 1.606 179.242 177.584 0.087 0.000 1.165 82 A CA 1.492 53.564 52.037 0.059 0.000 0.645 82 A CB -0.106 18.927 19.000 0.054 0.000 0.807 82 A HN 0.659 nan 8.150 nan 0.000 0.453 83 E N 0.315 120.588 120.200 0.123 0.000 2.338 83 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 83 E C 0.570 177.329 176.600 0.263 0.000 1.007 83 E CA 0.895 57.414 56.400 0.198 0.000 0.849 83 E CB -0.190 29.627 29.700 0.195 0.000 0.774 83 E HN 0.592 nan 8.360 nan 0.000 0.506 84 D N 0.408 120.936 120.400 0.214 0.000 2.347 84 D HA -0.080 4.560 4.640 -0.000 0.000 0.213 84 D C 0.516 176.912 176.300 0.159 0.000 0.985 84 D CA 0.241 54.411 54.000 0.282 0.000 0.879 84 D CB -0.147 40.781 40.800 0.214 0.000 0.919 84 D HN 0.297 nan 8.370 nan 0.000 0.526 85 E N 1.040 121.274 120.200 0.055 0.000 2.265 85 E HA 0.374 4.724 4.350 -0.000 0.000 0.272 85 E C -0.508 176.026 176.600 -0.110 0.000 1.067 85 E CA -0.311 56.069 56.400 -0.033 0.000 0.900 85 E CB 0.628 30.310 29.700 -0.030 0.000 1.017 85 E HN 0.052 nan 8.360 nan 0.000 0.431 86 A N 3.872 126.648 122.820 -0.073 0.000 2.490 86 A HA 0.393 4.713 4.320 -0.000 0.000 0.292 86 A C -1.675 175.985 177.584 0.127 0.000 1.047 86 A CA -0.989 51.002 52.037 -0.078 0.000 0.632 86 A CB 0.750 19.594 19.000 -0.259 0.000 1.323 86 A HN 0.631 nan 8.150 nan 0.000 0.448 87 D N 0.161 120.668 120.400 0.178 0.000 2.225 87 D HA 0.675 5.315 4.640 -0.000 0.000 0.249 87 D C -1.132 175.445 176.300 0.462 0.000 1.052 87 D CA 0.684 54.787 54.000 0.172 0.000 0.909 87 D CB 0.584 41.420 40.800 0.061 0.000 1.186 87 D HN 0.307 nan 8.370 nan 0.000 0.431 88 Y N 0.367 120.605 120.300 -0.103 0.000 2.570 88 Y HA 0.527 5.077 4.550 -0.000 0.000 0.345 88 Y C -0.766 175.032 175.900 -0.171 0.000 1.014 88 Y CA -1.122 57.019 58.100 0.070 0.000 1.063 88 Y CB 1.150 39.735 38.460 0.208 0.000 1.272 88 Y HN 0.276 nan 8.280 nan 0.000 0.477 89 Y N 0.150 120.777 120.300 0.544 0.000 2.470 89 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 89 Y C -0.312 175.602 175.900 0.023 0.000 1.021 89 Y CA -1.389 56.918 58.100 0.346 0.000 1.025 89 Y CB 1.652 40.359 38.460 0.411 0.000 1.266 89 Y HN 0.743 nan 8.280 nan 0.000 0.448 90 c N 0.719 119.099 118.600 -0.366 0.000 2.370 90 c HA 0.964 5.534 4.570 -0.000 0.000 0.354 90 c C 0.044 173.874 174.090 -0.432 0.000 1.218 90 c CA -0.807 54.955 56.329 -0.945 0.000 2.154 90 c CB 0.365 42.118 42.510 -1.262 0.000 2.391 90 c HN 0.879 nan 8.230 nan 0.000 0.540 91 S N 1.301 116.721 115.700 -0.467 0.000 2.546 91 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 91 S C -0.954 173.559 174.600 -0.145 0.000 1.121 91 S CA -0.276 57.637 58.200 -0.477 0.000 0.887 91 S CB 1.639 64.164 63.200 -1.125 0.000 1.094 91 S HN 1.221 nan 8.310 nan 0.000 0.474 92 S N 0.304 115.995 115.700 -0.016 0.000 2.632 92 S HA 0.721 5.191 4.470 -0.000 0.000 0.289 92 S C -2.034 172.653 174.600 0.144 0.000 1.115 92 S CA -0.622 57.605 58.200 0.044 0.000 0.889 92 S CB 1.324 64.510 63.200 -0.024 0.000 1.116 92 S HN 0.852 nan 8.310 nan 0.000 0.486 93 Y N 1.960 122.240 120.300 -0.033 0.000 2.352 93 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 93 Y C -0.460 175.483 175.900 0.073 0.000 0.992 93 Y CA -0.447 57.622 58.100 -0.052 0.000 1.100 93 Y CB 1.153 39.457 38.460 -0.259 0.000 1.192 93 Y HN 0.659 nan 8.280 nan 0.000 0.458 94 E N 4.140 123.889 120.200 -0.752 0.000 2.234 94 E HA 0.394 4.744 4.350 -0.000 0.000 0.266 94 E C -0.376 175.730 176.600 -0.823 0.000 0.877 94 E CA -1.047 55.038 56.400 -0.525 0.000 0.758 94 E CB 1.382 30.969 29.700 -0.188 0.000 1.170 94 E HN 1.083 nan 8.360 nan 0.000 0.415 95 G N 2.887 111.353 108.800 -0.557 0.000 2.227 95 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.250 95 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.250 95 G C 0.257 175.102 174.900 -0.092 0.000 0.910 95 G CA 1.068 46.017 45.100 -0.252 0.000 0.922 95 G HN 0.702 nan 8.290 nan 0.000 0.385 96 S N 1.314 117.079 115.700 0.109 0.000 3.613 96 S HA -0.255 4.215 4.470 -0.000 0.000 0.631 96 S C 0.836 175.538 174.600 0.171 0.000 2.436 96 S CA 1.526 59.810 58.200 0.140 0.000 3.105 96 S CB -1.058 62.182 63.200 0.068 0.000 0.305 96 S HN 1.476 nan 8.310 nan 0.000 1.433 97 D N 2.101 122.570 120.400 0.114 0.000 2.941 97 D HA 0.179 4.819 4.640 -0.000 0.000 0.236 97 D C -0.002 176.363 176.300 0.108 0.000 1.147 97 D CA 0.158 54.233 54.000 0.124 0.000 0.975 97 D CB -0.966 39.887 40.800 0.089 0.000 1.162 97 D HN 0.351 nan 8.370 nan 0.000 0.444 98 N N 1.128 119.874 118.700 0.077 0.000 2.976 98 N HA 0.060 4.800 4.740 -0.000 0.000 0.255 98 N C -1.246 174.366 175.510 0.171 0.000 1.312 98 N CA -0.529 52.555 53.050 0.058 0.000 0.897 98 N CB 0.236 38.700 38.487 -0.039 0.000 1.184 98 N HN 0.153 nan 8.380 nan 0.000 0.497 99 F N 4.220 124.212 119.950 0.071 0.000 2.384 99 F HA 0.215 4.741 4.527 -0.000 0.000 0.359 99 F C 0.107 175.988 175.800 0.135 0.000 1.143 99 F CA -1.355 56.714 58.000 0.114 0.000 1.216 99 F CB -0.283 38.809 39.000 0.153 0.000 1.512 99 F HN -0.032 nan 8.300 nan 0.000 0.573 100 V N 3.043 123.162 119.914 0.342 0.000 2.743 100 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 100 V C -0.812 175.306 176.094 0.041 0.000 1.057 100 V CA -0.545 61.835 62.300 0.133 0.000 1.006 100 V CB 1.519 33.382 31.823 0.067 0.000 1.024 100 V HN 0.405 nan 8.190 nan 0.000 0.473 101 F N 1.206 121.065 119.950 -0.151 0.000 2.618 101 F HA 0.870 5.397 4.527 -0.000 0.000 0.332 101 F C 1.023 176.792 175.800 -0.052 0.000 1.061 101 F CA 0.140 58.054 58.000 -0.144 0.000 0.974 101 F CB 2.021 40.860 39.000 -0.269 0.000 1.310 101 F HN 0.930 nan 8.300 nan 0.000 0.491 102 G N -0.182 108.737 108.800 0.199 0.000 2.525 102 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 102 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 102 G C 0.407 175.430 174.900 0.206 0.000 1.350 102 G CA -0.256 44.919 45.100 0.126 0.000 1.039 102 G HN 0.587 nan 8.290 nan 0.000 0.513 103 T N -0.664 113.972 114.554 0.137 0.000 2.978 103 T HA 0.411 4.761 4.350 -0.000 0.000 0.262 103 T C 1.059 175.841 174.700 0.138 0.000 1.063 103 T CA 1.363 63.537 62.100 0.123 0.000 1.140 103 T CB -0.246 68.661 68.868 0.065 0.000 0.886 103 T HN 1.574 nan 8.240 nan 0.000 0.470 104 G N -0.279 108.547 108.800 0.044 0.000 2.315 104 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 104 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 104 G C -1.335 173.489 174.900 -0.125 0.000 1.289 104 G CA -0.442 44.498 45.100 -0.266 0.000 0.996 104 G HN 0.257 nan 8.290 nan 0.000 0.487 105 T N 0.034 114.484 114.554 -0.174 0.000 3.610 105 T HA 0.480 4.830 4.350 -0.000 0.000 0.419 105 T C -1.503 173.121 174.700 -0.127 0.000 1.582 105 T CA -0.793 61.259 62.100 -0.081 0.000 1.146 105 T CB 1.574 70.448 68.868 0.009 0.000 1.460 105 T HN 0.615 nan 8.240 nan 0.000 0.465 106 K N 1.981 122.300 120.400 -0.135 0.000 2.394 106 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 106 K C -0.720 175.758 176.600 -0.203 0.000 0.967 106 K CA -0.572 55.623 56.287 -0.153 0.000 0.855 106 K CB 1.709 34.129 32.500 -0.133 0.000 1.101 106 K HN 0.388 nan 8.250 nan 0.000 0.433 107 V N 3.427 123.176 119.914 -0.275 0.000 2.383 107 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 107 V C -0.234 175.747 176.094 -0.188 0.000 1.036 107 V CA -0.319 61.808 62.300 -0.288 0.000 0.889 107 V CB 1.505 33.068 31.823 -0.435 0.000 0.985 107 V HN 0.728 nan 8.190 nan 0.000 0.459 108 T N 4.561 119.019 114.554 -0.160 0.000 2.829 108 T HA 0.424 4.774 4.350 -0.000 0.000 0.280 108 T C -0.256 174.405 174.700 -0.064 0.000 0.999 108 T CA -0.376 61.652 62.100 -0.119 0.000 0.983 108 T CB 1.715 70.472 68.868 -0.186 0.000 0.968 108 T HN 0.303 nan 8.240 nan 0.000 0.446 109 V N 4.689 124.593 119.914 -0.017 0.000 2.405 109 V HA 0.123 4.243 4.120 -0.000 0.000 0.264 109 V C 0.261 176.402 176.094 0.078 0.000 1.048 109 V CA -0.731 61.581 62.300 0.020 0.000 0.966 109 V CB 0.300 32.139 31.823 0.027 0.000 1.015 109 V HN 0.640 nan 8.190 nan 0.000 0.477 110 L N 6.352 127.629 121.223 0.090 0.000 2.827 110 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 110 L C 1.430 178.420 176.870 0.201 0.000 1.122 110 L CA 0.971 55.931 54.840 0.201 0.000 1.044 110 L CB -0.230 41.913 42.059 0.141 0.000 1.402 110 L HN 0.733 nan 8.230 nan 0.000 0.467 111 G N 3.697 112.681 108.800 0.305 0.000 2.679 111 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.214 111 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.214 111 G C 0.530 175.384 174.900 -0.077 0.000 1.315 111 G CA -0.174 44.992 45.100 0.109 0.000 0.836 111 G HN 0.582 nan 8.290 nan 0.000 0.580 112 Q N 1.237 120.759 119.800 -0.463 0.000 2.417 112 Q HA 0.237 4.577 4.340 -0.000 0.000 0.241 112 Q C -2.151 173.734 176.000 -0.191 0.000 1.008 112 Q CA -1.597 53.893 55.803 -0.521 0.000 0.901 112 Q CB 0.619 28.769 28.738 -0.981 0.000 1.259 112 Q HN 0.214 nan 8.270 nan 0.000 0.489 113 P HA -0.089 nan 4.420 nan 0.000 0.265 113 P C -1.380 175.984 177.300 0.105 0.000 1.187 113 P CA 0.437 63.546 63.100 0.015 0.000 0.766 113 P CB 0.196 31.894 31.700 -0.003 0.000 0.820 114 K N 1.479 121.998 120.400 0.197 0.000 2.231 114 K HA 0.619 4.939 4.320 -0.000 0.000 0.275 114 K C 0.009 176.776 176.600 0.278 0.000 1.105 114 K CA -0.833 55.649 56.287 0.325 0.000 0.931 114 K CB 0.452 33.139 32.500 0.312 0.000 1.296 114 K HN 0.335 nan 8.250 nan 0.000 0.446 115 A N 3.929 126.909 122.820 0.267 0.000 2.407 115 A HA 0.153 4.473 4.320 -0.000 0.000 0.248 115 A C -0.397 177.278 177.584 0.152 0.000 1.082 115 A CA -0.606 51.547 52.037 0.192 0.000 0.785 115 A CB 0.159 19.255 19.000 0.161 0.000 1.020 115 A HN 0.834 nan 8.150 nan 0.000 0.489 116 N N 1.539 120.294 118.700 0.092 0.000 2.430 116 N HA 0.547 5.287 4.740 -0.000 0.000 0.298 116 N C -2.864 172.620 175.510 -0.043 0.000 1.130 116 N CA -1.122 51.931 53.050 0.005 0.000 0.894 116 N CB 1.791 40.331 38.487 0.089 0.000 1.209 116 N HN 0.450 nan 8.380 nan 0.000 0.503 117 P HA 0.201 nan 4.420 nan 0.000 0.292 117 P C -0.807 176.432 177.300 -0.103 0.000 1.287 117 P CA -0.287 62.703 63.100 -0.184 0.000 0.800 117 P CB 0.498 31.863 31.700 -0.558 0.000 0.945 118 T N 2.620 117.154 114.554 -0.033 0.000 2.775 118 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 118 T C 0.580 175.269 174.700 -0.017 0.000 0.909 118 T CA -0.201 61.893 62.100 -0.009 0.000 1.081 118 T CB -0.469 68.417 68.868 0.029 0.000 0.891 118 T HN 0.121 nan 8.240 nan 0.000 0.544 119 V N 4.536 124.426 119.914 -0.041 0.000 2.461 119 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 119 V C 0.559 176.654 176.094 0.002 0.000 1.047 119 V CA -0.571 61.702 62.300 -0.045 0.000 0.955 119 V CB 0.812 32.581 31.823 -0.091 0.000 0.988 119 V HN 0.894 nan 8.190 nan 0.000 0.471 120 T N 6.157 120.751 114.554 0.065 0.000 3.038 120 T HA 0.388 4.738 4.350 -0.000 0.000 0.344 120 T C -0.544 174.330 174.700 0.290 0.000 1.054 120 T CA -0.299 61.888 62.100 0.144 0.000 1.092 120 T CB 0.834 69.847 68.868 0.241 0.000 1.031 120 T HN 0.465 nan 8.240 nan 0.000 0.482 121 L N 4.171 125.491 121.223 0.162 0.000 2.276 121 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 121 L C -1.208 175.845 176.870 0.304 0.000 1.061 121 L CA -0.577 54.404 54.840 0.234 0.000 0.807 121 L CB 0.346 42.444 42.059 0.065 0.000 1.177 121 L HN 0.468 nan 8.230 nan 0.000 0.429 122 F N 4.824 124.827 119.950 0.088 0.000 2.508 122 F HA 0.572 5.099 4.527 -0.000 0.000 0.325 122 F C -2.033 173.798 175.800 0.052 0.000 1.090 122 F CA -3.141 54.900 58.000 0.069 0.000 0.945 122 F CB 0.978 40.007 39.000 0.048 0.000 1.156 122 F HN 0.328 nan 8.300 nan 0.000 0.463 123 P HA 0.300 nan 4.420 nan 0.000 0.281 123 P C -2.708 174.595 177.300 0.005 0.000 1.249 123 P CA -1.840 61.320 63.100 0.101 0.000 0.810 123 P CB 0.144 31.994 31.700 0.249 0.000 1.008 124 P HA 0.014 nan 4.420 nan 0.000 0.262 124 P C -0.152 177.142 177.300 -0.009 0.000 1.199 124 P CA 0.257 63.239 63.100 -0.198 0.000 0.763 124 P CB -0.251 31.184 31.700 -0.443 0.000 0.790 125 S N 1.812 117.518 115.700 0.010 0.000 2.573 125 S HA -0.043 4.427 4.470 -0.000 0.000 0.297 125 S C 1.513 176.148 174.600 0.058 0.000 1.280 125 S CA 0.100 58.329 58.200 0.048 0.000 1.061 125 S CB -0.069 63.150 63.200 0.031 0.000 0.812 125 S HN 0.553 nan 8.310 nan 0.000 0.500 126 S N 1.718 117.467 115.700 0.081 0.000 2.400 126 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 126 S C 1.470 176.106 174.600 0.060 0.000 1.025 126 S CA 1.275 59.527 58.200 0.087 0.000 0.993 126 S CB -0.567 62.681 63.200 0.080 0.000 0.808 126 S HN 0.761 nan 8.310 nan 0.000 0.478 127 E N 2.020 122.245 120.200 0.043 0.000 2.051 127 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 127 E C 2.199 178.810 176.600 0.018 0.000 0.991 127 E CA 1.621 58.037 56.400 0.028 0.000 0.799 127 E CB -0.335 29.377 29.700 0.020 0.000 0.748 127 E HN 0.921 nan 8.360 nan 0.000 0.449 128 E N -0.043 120.162 120.200 0.008 0.000 2.204 128 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 128 E C 1.699 178.299 176.600 -0.000 0.000 0.990 128 E CA 0.739 57.131 56.400 -0.013 0.000 0.821 128 E CB -0.135 29.539 29.700 -0.044 0.000 0.750 128 E HN 0.148 nan 8.360 nan 0.000 0.477 129 L N 1.401 122.642 121.223 0.030 0.000 2.093 129 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 129 L C 2.418 179.318 176.870 0.051 0.000 1.085 129 L CA 1.658 56.537 54.840 0.065 0.000 0.755 129 L CB -1.117 41.014 42.059 0.120 0.000 0.904 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 Q N -1.161 118.663 119.800 0.039 0.000 2.291 130 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 130 Q C 1.726 177.738 176.000 0.019 0.000 0.970 130 Q CA 1.254 57.075 55.803 0.030 0.000 0.876 130 Q CB 0.038 28.792 28.738 0.026 0.000 0.935 130 Q HN 0.493 nan 8.270 nan 0.000 0.455 131 A N 0.761 123.589 122.820 0.013 0.000 2.308 131 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 131 A C 0.501 178.086 177.584 0.002 0.000 1.216 131 A CA 0.215 52.253 52.037 0.003 0.000 0.864 131 A CB -0.009 18.986 19.000 -0.008 0.000 0.902 131 A HN 0.462 nan 8.150 nan 0.000 0.499 132 N N -1.337 117.372 118.700 0.014 0.000 2.815 132 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 132 N C -0.634 174.880 175.510 0.007 0.000 1.110 132 N CA 1.328 54.390 53.050 0.020 0.000 0.699 132 N CB -1.466 37.031 38.487 0.016 0.000 1.040 132 N HN 0.618 nan 8.380 nan 0.000 0.555 133 K N -0.328 120.068 120.400 -0.006 0.000 2.395 133 K HA 0.895 5.215 4.320 -0.000 0.000 0.247 133 K C -1.112 175.449 176.600 -0.065 0.000 0.973 133 K CA -0.291 55.971 56.287 -0.042 0.000 0.828 133 K CB 1.975 34.435 32.500 -0.067 0.000 1.272 133 K HN 0.191 nan 8.250 nan 0.000 0.439 134 A N 1.203 123.952 122.820 -0.117 0.000 2.402 134 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 134 A C -1.265 176.151 177.584 -0.279 0.000 1.051 134 A CA -0.595 51.313 52.037 -0.216 0.000 0.716 134 A CB 1.315 20.201 19.000 -0.190 0.000 1.223 134 A HN 0.505 nan 8.150 nan 0.000 0.425 135 T N 2.519 116.879 114.554 -0.323 0.000 2.971 135 T HA 0.604 4.954 4.350 -0.000 0.000 0.304 135 T C -0.865 173.658 174.700 -0.296 0.000 1.038 135 T CA -0.304 61.588 62.100 -0.346 0.000 1.007 135 T CB 1.065 69.710 68.868 -0.372 0.000 1.055 135 T HN 0.499 nan 8.240 nan 0.000 0.451 136 L N 2.294 123.352 121.223 -0.274 0.000 2.365 136 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 136 L C -0.518 176.452 176.870 0.166 0.000 1.000 136 L CA -1.117 53.695 54.840 -0.047 0.000 0.819 136 L CB 2.001 44.085 42.059 0.042 0.000 1.284 136 L HN 0.350 nan 8.230 nan 0.000 0.418 137 V N 1.712 121.789 119.914 0.272 0.000 2.483 137 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 137 V C -0.752 175.558 176.094 0.360 0.000 1.035 137 V CA -0.461 61.998 62.300 0.265 0.000 0.896 137 V CB 1.919 33.672 31.823 -0.118 0.000 0.986 137 V HN 0.878 nan 8.190 nan 0.000 0.447 138 c N 7.438 126.230 118.600 0.319 0.000 2.294 138 c HA 0.452 5.021 4.570 -0.000 0.000 0.319 138 c C -0.343 173.798 174.090 0.085 0.000 1.164 138 c CA -0.868 55.505 56.329 0.073 0.000 1.497 138 c CB -0.264 42.131 42.510 -0.193 0.000 2.061 138 c HN 0.762 nan 8.230 nan 0.000 0.438 139 L N 7.790 129.076 121.223 0.105 0.000 2.283 139 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 139 L C -0.149 176.757 176.870 0.059 0.000 1.073 139 L CA 0.354 55.242 54.840 0.080 0.000 0.822 139 L CB 0.687 42.809 42.059 0.106 0.000 1.186 139 L HN 0.789 nan 8.230 nan 0.000 0.436 140 I N 4.590 125.178 120.570 0.031 0.000 2.378 140 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 140 I C -0.442 175.712 176.117 0.061 0.000 0.992 140 I CA 0.274 61.549 61.300 -0.042 0.000 1.154 140 I CB 1.757 39.650 38.000 -0.179 0.000 1.315 140 I HN 0.699 nan 8.210 nan 0.000 0.448 141 S N 3.988 119.733 115.700 0.075 0.000 2.790 141 S HA 0.439 4.909 4.470 -0.000 0.000 0.292 141 S C -0.355 174.423 174.600 0.296 0.000 1.197 141 S CA -0.075 58.279 58.200 0.257 0.000 0.851 141 S CB 1.340 64.636 63.200 0.160 0.000 1.217 141 S HN 0.869 nan 8.310 nan 0.000 0.526 142 D N -0.432 120.125 120.400 0.261 0.000 2.945 142 D HA -0.124 4.516 4.640 -0.000 0.000 0.225 142 D C -0.489 175.959 176.300 0.247 0.000 1.158 142 D CA 1.685 55.792 54.000 0.178 0.000 0.805 142 D CB -1.617 39.246 40.800 0.106 0.000 1.098 142 D HN 0.449 nan 8.370 nan 0.000 0.426 143 F N -0.847 119.110 119.950 0.012 0.000 2.541 143 F HA 0.745 5.272 4.527 -0.000 0.000 0.331 143 F C -0.803 175.107 175.800 0.183 0.000 1.057 143 F CA -1.741 56.236 58.000 -0.038 0.000 0.975 143 F CB 1.191 40.003 39.000 -0.313 0.000 1.246 143 F HN -0.080 nan 8.300 nan 0.000 0.484 144 Y N 2.376 122.719 120.300 0.072 0.000 2.282 144 Y HA 0.397 4.947 4.550 -0.000 0.000 0.317 144 Y C -3.192 172.871 175.900 0.271 0.000 1.236 144 Y CA -2.152 56.013 58.100 0.108 0.000 1.134 144 Y CB 1.864 40.378 38.460 0.089 0.000 1.267 144 Y HN 0.567 nan 8.280 nan 0.000 0.410 145 P HA 0.220 nan 4.420 nan 0.000 0.278 145 P C 0.242 177.446 177.300 -0.161 0.000 1.238 145 P CA -0.019 62.828 63.100 -0.422 0.000 0.794 145 P CB 1.353 32.845 31.700 -0.347 0.000 0.955 146 G N 1.526 109.953 108.800 -0.622 0.000 3.197 146 G HA2 0.395 4.355 3.960 -0.000 0.000 0.257 146 G HA3 0.395 4.355 3.960 -0.000 0.000 0.257 146 G C 0.043 174.755 174.900 -0.313 0.000 0.835 146 G CA -0.127 44.433 45.100 -0.901 0.000 2.001 146 G HN 0.714 nan 8.290 nan 0.000 0.625 147 A N 0.462 123.370 122.820 0.145 0.000 2.476 147 A HA 0.670 4.990 4.320 -0.000 0.000 0.280 147 A C -0.611 177.125 177.584 0.253 0.000 1.081 147 A CA -0.487 51.636 52.037 0.143 0.000 0.753 147 A CB 1.308 20.298 19.000 -0.016 0.000 1.248 147 A HN 1.188 nan 8.150 nan 0.000 0.424 148 V N -0.499 119.521 119.914 0.177 0.000 2.962 148 V HA 0.866 4.986 4.120 -0.000 0.000 0.313 148 V C -0.117 175.978 176.094 0.002 0.000 1.099 148 V CA -0.685 61.640 62.300 0.041 0.000 0.971 148 V CB 1.473 33.170 31.823 -0.210 0.000 1.028 148 V HN 0.674 nan 8.190 nan 0.000 0.430 149 T N 2.555 117.097 114.554 -0.019 0.000 2.875 149 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 149 T C -0.278 174.392 174.700 -0.049 0.000 0.995 149 T CA -0.313 61.775 62.100 -0.020 0.000 1.060 149 T CB 1.464 70.325 68.868 -0.011 0.000 0.967 149 T HN 0.817 nan 8.240 nan 0.000 0.476 150 V N 1.004 120.900 119.914 -0.030 0.000 2.823 150 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 150 V C -0.200 175.890 176.094 -0.008 0.000 1.072 150 V CA -0.998 61.274 62.300 -0.046 0.000 0.937 150 V CB 1.583 33.403 31.823 -0.005 0.000 1.013 150 V HN 1.162 nan 8.190 nan 0.000 0.430 151 A N 2.103 124.879 122.820 -0.073 0.000 2.601 151 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 151 A C -2.594 174.897 177.584 -0.154 0.000 1.075 151 A CA -0.594 51.445 52.037 0.004 0.000 0.671 151 A CB 1.495 20.489 19.000 -0.010 0.000 1.277 151 A HN 0.798 nan 8.150 nan 0.000 0.417 152 W N 0.976 122.257 121.300 -0.031 0.000 3.097 152 W HA 0.618 5.278 4.660 -0.000 0.000 0.335 152 W C -0.480 176.016 176.519 -0.039 0.000 1.114 152 W CA -0.283 57.035 57.345 -0.045 0.000 1.231 152 W CB 2.142 31.551 29.460 -0.085 0.000 1.388 152 W HN 0.612 nan 8.180 nan 0.000 0.485 153 K N 2.118 122.628 120.400 0.184 0.000 2.375 153 K HA 0.917 5.237 4.320 -0.000 0.000 0.249 153 K C -1.006 175.708 176.600 0.190 0.000 0.942 153 K CA -1.223 55.149 56.287 0.141 0.000 0.806 153 K CB 2.508 35.068 32.500 0.101 0.000 1.227 153 K HN 0.433 nan 8.250 nan 0.000 0.430 154 A N 2.066 124.996 122.820 0.184 0.000 2.285 154 A HA 0.429 4.749 4.320 -0.000 0.000 0.310 154 A C -0.486 177.253 177.584 0.259 0.000 1.266 154 A CA -0.336 51.884 52.037 0.305 0.000 0.832 154 A CB 0.101 19.203 19.000 0.170 0.000 1.163 154 A HN 0.843 nan 8.150 nan 0.000 0.499 155 D N 1.609 122.159 120.400 0.248 0.000 2.981 155 D HA -0.168 4.472 4.640 -0.000 0.000 0.223 155 D C 0.858 177.238 176.300 0.132 0.000 1.151 155 D CA 2.548 56.657 54.000 0.182 0.000 0.827 155 D CB -1.309 39.624 40.800 0.222 0.000 1.101 155 D HN 2.087 nan 8.370 nan 0.000 0.426 156 G N -0.490 108.386 108.800 0.126 0.000 2.353 156 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.294 156 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.294 156 G C -0.049 174.905 174.900 0.089 0.000 1.077 156 G CA 0.672 45.826 45.100 0.091 0.000 1.098 156 G HN 0.723 nan 8.290 nan 0.000 0.511 157 S N -0.065 115.697 115.700 0.105 0.000 2.543 157 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 157 S C -2.930 171.726 174.600 0.092 0.000 1.152 157 S CA -0.885 57.372 58.200 0.095 0.000 0.910 157 S CB 2.359 65.626 63.200 0.111 0.000 1.105 157 S HN 0.156 nan 8.310 nan 0.000 0.465 158 P HA 0.190 nan 4.420 nan 0.000 0.276 158 P C -0.820 176.519 177.300 0.064 0.000 1.253 158 P CA -0.322 62.820 63.100 0.071 0.000 0.766 158 P CB 0.637 32.371 31.700 0.056 0.000 0.845 159 V N 5.838 125.793 119.914 0.069 0.000 2.381 159 V HA -0.018 4.102 4.120 -0.000 0.000 0.257 159 V C 1.717 177.822 176.094 0.018 0.000 1.057 159 V CA 0.533 62.845 62.300 0.020 0.000 1.013 159 V CB 0.088 31.897 31.823 -0.024 0.000 1.069 159 V HN 0.549 nan 8.190 nan 0.000 0.484 160 K N 4.091 124.497 120.400 0.009 0.000 2.155 160 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 160 K C 0.705 177.295 176.600 -0.016 0.000 1.052 160 K CA 1.107 57.398 56.287 0.007 0.000 0.948 160 K CB 0.371 32.878 32.500 0.012 0.000 0.728 160 K HN 0.726 nan 8.250 nan 0.000 0.448 161 A N -1.860 120.938 122.820 -0.037 0.000 2.347 161 A HA 0.556 4.876 4.320 -0.000 0.000 0.301 161 A C 0.793 178.318 177.584 -0.099 0.000 1.163 161 A CA 0.120 52.125 52.037 -0.053 0.000 0.860 161 A CB 0.638 19.617 19.000 -0.035 0.000 1.367 161 A HN 0.276 nan 8.150 nan 0.000 0.461 162 G N -1.809 106.939 108.800 -0.087 0.000 2.238 162 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.270 162 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.270 162 G C 0.674 175.501 174.900 -0.121 0.000 0.977 162 G CA 0.837 45.876 45.100 -0.101 0.000 0.639 162 G HN 1.986 nan 8.290 nan 0.000 0.544 163 V N 0.115 119.930 119.914 -0.164 0.000 2.607 163 V HA 0.765 4.885 4.120 -0.000 0.000 0.289 163 V C 0.096 176.064 176.094 -0.209 0.000 1.053 163 V CA -0.050 62.109 62.300 -0.235 0.000 0.996 163 V CB 1.681 33.384 31.823 -0.200 0.000 0.995 163 V HN 0.368 nan 8.190 nan 0.000 0.476 164 E N 2.674 122.670 120.200 -0.339 0.000 2.416 164 E HA 0.825 5.175 4.350 -0.000 0.000 0.273 164 E C -1.188 175.213 176.600 -0.333 0.000 0.935 164 E CA -0.386 55.732 56.400 -0.470 0.000 0.784 164 E CB 2.642 31.759 29.700 -0.972 0.000 1.301 164 E HN 0.875 nan 8.360 nan 0.000 0.454 165 T N -0.143 114.266 114.554 -0.242 0.000 2.885 165 T HA 0.465 4.815 4.350 -0.000 0.000 0.322 165 T C -1.021 173.629 174.700 -0.085 0.000 1.387 165 T CA -0.871 61.168 62.100 -0.102 0.000 1.041 165 T CB 1.612 70.477 68.868 -0.006 0.000 1.287 165 T HN 0.306 nan 8.240 nan 0.000 0.491 166 T N 2.025 116.563 114.554 -0.027 0.000 2.902 166 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 166 T C -0.008 174.714 174.700 0.037 0.000 1.009 166 T CA -0.740 61.361 62.100 0.002 0.000 1.051 166 T CB 1.264 70.146 68.868 0.024 0.000 0.999 166 T HN 0.610 nan 8.240 nan 0.000 0.474 167 K N 2.804 123.225 120.400 0.034 0.000 2.218 167 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 167 K C -2.511 174.138 176.600 0.081 0.000 1.022 167 K CA -1.578 54.736 56.287 0.045 0.000 0.946 167 K CB 0.216 32.731 32.500 0.024 0.000 1.000 167 K HN 0.180 nan 8.250 nan 0.000 0.468 168 P HA -0.007 nan 4.420 nan 0.000 0.267 168 P C -1.301 176.155 177.300 0.260 0.000 1.209 168 P CA -0.036 63.156 63.100 0.153 0.000 0.763 168 P CB 1.221 32.902 31.700 -0.032 0.000 0.816 169 S N 2.893 118.752 115.700 0.264 0.000 2.475 169 S HA 0.406 4.876 4.470 -0.000 0.000 0.298 169 S C -0.107 174.505 174.600 0.019 0.000 1.119 169 S CA -0.754 57.549 58.200 0.172 0.000 1.085 169 S CB 0.410 63.658 63.200 0.081 0.000 1.028 169 S HN 0.126 nan 8.310 nan 0.000 0.489 170 K N 2.566 122.881 120.400 -0.143 0.000 2.380 170 K HA 0.226 4.546 4.320 -0.000 0.000 0.267 170 K C -0.340 176.107 176.600 -0.255 0.000 0.990 170 K CA 0.643 56.642 56.287 -0.481 0.000 0.946 170 K CB 0.315 32.625 32.500 -0.317 0.000 0.937 170 K HN 0.689 nan 8.250 nan 0.000 0.491 171 Q N 0.706 120.341 119.800 -0.276 0.000 2.423 171 Q HA 0.284 4.624 4.340 -0.000 0.000 0.278 171 Q C 0.368 176.291 176.000 -0.129 0.000 1.097 171 Q CA -0.720 54.992 55.803 -0.150 0.000 0.809 171 Q CB 1.945 30.613 28.738 -0.117 0.000 1.391 171 Q HN 0.625 nan 8.270 nan 0.000 0.428 172 S N 1.400 117.050 115.700 -0.082 0.000 2.504 172 S HA -0.178 4.292 4.470 -0.000 0.000 0.257 172 S C 0.918 175.476 174.600 -0.070 0.000 0.986 172 S CA 1.750 59.911 58.200 -0.065 0.000 0.965 172 S CB -0.364 62.810 63.200 -0.042 0.000 0.744 172 S HN 0.686 nan 8.310 nan 0.000 0.523 173 N N -0.262 118.387 118.700 -0.085 0.000 2.238 173 N HA 0.055 4.795 4.740 -0.000 0.000 0.235 173 N C -0.755 174.685 175.510 -0.117 0.000 1.209 173 N CA -0.181 52.820 53.050 -0.082 0.000 0.879 173 N CB -0.402 38.051 38.487 -0.057 0.000 1.136 173 N HN 0.060 nan 8.380 nan 0.000 0.517 174 N N 0.376 118.983 118.700 -0.155 0.000 2.783 174 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 174 N C -1.075 174.290 175.510 -0.242 0.000 1.089 174 N CA 0.775 53.702 53.050 -0.206 0.000 0.690 174 N CB -1.254 37.132 38.487 -0.169 0.000 0.991 174 N HN 0.526 nan 8.380 nan 0.000 0.552 175 K N -0.060 120.173 120.400 -0.279 0.000 2.352 175 K HA 0.554 4.874 4.320 -0.000 0.000 0.240 175 K C -0.239 176.070 176.600 -0.486 0.000 1.017 175 K CA -0.477 55.674 56.287 -0.226 0.000 0.851 175 K CB 1.103 33.563 32.500 -0.068 0.000 1.261 175 K HN 0.045 nan 8.250 nan 0.000 0.451 176 Y N -0.497 119.613 120.300 -0.318 0.000 2.409 176 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 176 Y C -0.113 175.697 175.900 -0.151 0.000 1.033 176 Y CA -0.916 56.907 58.100 -0.461 0.000 1.094 176 Y CB 2.241 40.180 38.460 -0.870 0.000 1.210 176 Y HN 0.627 nan 8.280 nan 0.000 0.456 177 A N 1.823 124.770 122.820 0.211 0.000 2.357 177 A HA 0.876 5.196 4.320 -0.000 0.000 0.295 177 A C -1.075 176.680 177.584 0.285 0.000 1.121 177 A CA -0.395 51.815 52.037 0.289 0.000 0.742 177 A CB 0.453 19.538 19.000 0.142 0.000 1.181 177 A HN 0.822 nan 8.150 nan 0.000 0.454 178 A N 1.191 124.208 122.820 0.328 0.000 2.346 178 A HA 0.966 5.286 4.320 -0.000 0.000 0.313 178 A C -0.067 177.588 177.584 0.118 0.000 1.140 178 A CA -0.427 51.733 52.037 0.204 0.000 0.826 178 A CB 1.592 20.720 19.000 0.212 0.000 1.332 178 A HN 1.755 nan 8.150 nan 0.000 0.457 179 S N -0.397 115.355 115.700 0.086 0.000 2.649 179 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 179 S C -1.000 173.656 174.600 0.092 0.000 1.176 179 S CA -0.266 57.982 58.200 0.081 0.000 0.988 179 S CB 1.229 64.468 63.200 0.065 0.000 1.071 179 S HN 1.022 nan 8.310 nan 0.000 0.478 180 S N 2.811 118.616 115.700 0.175 0.000 2.593 180 S HA 0.869 5.338 4.470 -0.000 0.000 0.297 180 S C -1.396 173.464 174.600 0.434 0.000 1.112 180 S CA -0.490 57.885 58.200 0.290 0.000 1.043 180 S CB 0.738 64.228 63.200 0.482 0.000 1.054 180 S HN 0.737 nan 8.310 nan 0.000 0.516 181 Y N 1.850 122.209 120.300 0.098 0.000 2.605 181 Y HA 0.812 5.362 4.550 -0.000 0.000 0.343 181 Y C -1.731 173.751 175.900 -0.696 0.000 1.036 181 Y CA -1.969 56.019 58.100 -0.186 0.000 1.065 181 Y CB 0.690 39.064 38.460 -0.143 0.000 1.288 181 Y HN 0.544 nan 8.280 nan 0.000 0.481 182 L N 2.737 123.630 121.223 -0.550 0.000 2.476 182 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 182 L C -1.283 175.314 176.870 -0.455 0.000 0.965 182 L CA -0.389 54.038 54.840 -0.689 0.000 0.845 182 L CB 2.124 43.422 42.059 -1.269 0.000 1.259 182 L HN 0.872 nan 8.230 nan 0.000 0.403 183 S N 5.186 120.693 115.700 -0.321 0.000 2.454 183 S HA 0.840 5.310 4.470 -0.000 0.000 0.306 183 S C -0.707 173.773 174.600 -0.200 0.000 1.100 183 S CA -0.582 57.443 58.200 -0.293 0.000 1.087 183 S CB 1.641 64.666 63.200 -0.292 0.000 1.019 183 S HN 0.397 nan 8.310 nan 0.000 0.480 184 L N 0.333 121.458 121.223 -0.162 0.000 2.503 184 L HA 0.741 5.081 4.340 -0.000 0.000 0.248 184 L C 0.189 177.045 176.870 -0.023 0.000 1.126 184 L CA -1.065 53.734 54.840 -0.068 0.000 0.929 184 L CB 0.130 42.180 42.059 -0.015 0.000 1.544 184 L HN 0.594 nan 8.230 nan 0.000 0.404 185 T N -3.177 111.404 114.554 0.045 0.000 2.882 185 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 185 T C -1.985 172.819 174.700 0.173 0.000 0.992 185 T CA -1.685 60.463 62.100 0.080 0.000 1.076 185 T CB 1.315 70.228 68.868 0.075 0.000 0.961 185 T HN 0.508 nan 8.240 nan 0.000 0.490 186 P HA -0.156 nan 4.420 nan 0.000 0.219 186 P C 1.188 178.646 177.300 0.265 0.000 1.144 186 P CA 1.094 64.376 63.100 0.303 0.000 0.806 186 P CB 0.214 32.042 31.700 0.214 0.000 0.771 187 E N -0.369 119.940 120.200 0.181 0.000 2.046 187 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 187 E C 2.113 178.816 176.600 0.171 0.000 0.982 187 E CA 0.835 57.313 56.400 0.130 0.000 0.800 187 E CB -0.097 29.658 29.700 0.091 0.000 0.756 187 E HN 0.308 nan 8.360 nan 0.000 0.449 188 Q N -0.070 119.873 119.800 0.239 0.000 2.079 188 Q HA -0.170 4.169 4.340 -0.000 0.000 0.200 188 Q C 1.929 178.268 176.000 0.565 0.000 0.974 188 Q CA 1.359 57.378 55.803 0.361 0.000 0.840 188 Q CB -0.343 28.582 28.738 0.311 0.000 0.898 188 Q HN 0.503 nan 8.270 nan 0.000 0.430 189 W N 1.890 123.348 121.300 0.263 0.000 2.333 189 W HA -0.239 4.421 4.660 -0.000 0.000 0.316 189 W C 1.802 178.382 176.519 0.101 0.000 1.215 189 W CA 0.934 58.419 57.345 0.233 0.000 1.278 189 W CB 0.033 29.595 29.460 0.170 0.000 1.154 189 W HN 0.006 nan 8.180 nan 0.000 0.486 190 K N 0.743 121.149 120.400 0.011 0.000 2.148 190 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 190 K C 2.011 178.525 176.600 -0.143 0.000 1.050 190 K CA 1.663 57.838 56.287 -0.186 0.000 0.942 190 K CB -0.471 31.980 32.500 -0.082 0.000 0.724 190 K HN 0.239 nan 8.250 nan 0.000 0.446 191 S N -0.308 115.364 115.700 -0.048 0.000 2.603 191 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 191 S C 0.392 174.774 174.600 -0.364 0.000 0.972 191 S CA 0.136 58.221 58.200 -0.191 0.000 0.935 191 S CB -0.267 62.805 63.200 -0.212 0.000 0.769 191 S HN 0.272 nan 8.310 nan 0.000 0.536 192 H N 0.209 119.172 119.070 -0.178 0.000 3.160 192 H HA 0.700 5.256 4.556 -0.000 0.000 0.297 192 H C 0.887 176.064 175.328 -0.252 0.000 1.605 192 H CA -1.139 54.793 56.048 -0.193 0.000 1.418 192 H CB 0.845 30.445 29.762 -0.271 0.000 1.846 192 H HN -0.013 nan 8.280 nan 0.000 0.754 193 R N -0.463 120.005 120.500 -0.054 0.000 2.492 193 R HA 0.278 4.618 4.340 -0.000 0.000 0.219 193 R C -0.588 175.654 176.300 -0.098 0.000 0.886 193 R CA 0.434 56.472 56.100 -0.103 0.000 1.003 193 R CB 0.992 31.263 30.300 -0.048 0.000 1.345 193 R HN 0.430 nan 8.270 nan 0.000 0.631 194 S N -0.001 115.662 115.700 -0.062 0.000 2.626 194 S HA 0.433 4.902 4.470 -0.000 0.000 0.275 194 S C -1.624 173.089 174.600 0.189 0.000 1.175 194 S CA -0.862 57.366 58.200 0.047 0.000 0.982 194 S CB 1.100 64.343 63.200 0.070 0.000 1.093 194 S HN 0.050 nan 8.310 nan 0.000 0.472 195 Y N 2.149 122.562 120.300 0.187 0.000 2.328 195 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 195 Y C 0.441 176.440 175.900 0.166 0.000 0.966 195 Y CA -1.225 57.005 58.100 0.216 0.000 1.136 195 Y CB 1.929 40.593 38.460 0.340 0.000 1.170 195 Y HN 0.823 nan 8.280 nan 0.000 0.470 196 S N 1.597 117.452 115.700 0.257 0.000 2.621 196 S HA 0.582 5.052 4.470 -0.000 0.000 0.302 196 S C -0.901 173.599 174.600 -0.166 0.000 1.093 196 S CA -0.767 57.463 58.200 0.050 0.000 1.017 196 S CB 2.096 65.312 63.200 0.028 0.000 1.077 196 S HN 0.697 nan 8.310 nan 0.000 0.517 197 c N 3.077 121.434 118.600 -0.405 0.000 2.455 197 c HA 0.517 5.087 4.570 -0.000 0.000 0.321 197 c C -0.669 173.158 174.090 -0.440 0.000 1.102 197 c CA -0.349 55.492 56.329 -0.814 0.000 1.413 197 c CB -0.232 41.545 42.510 -1.223 0.000 1.952 197 c HN 0.916 nan 8.230 nan 0.000 0.428 198 Q N 4.967 124.566 119.800 -0.335 0.000 2.348 198 Q HA 0.632 4.972 4.340 -0.000 0.000 0.265 198 Q C -0.815 175.081 176.000 -0.174 0.000 0.998 198 Q CA -0.269 55.419 55.803 -0.192 0.000 0.831 198 Q CB 1.852 30.521 28.738 -0.115 0.000 1.251 198 Q HN 0.865 nan 8.270 nan 0.000 0.456 199 V N 1.368 121.186 119.914 -0.160 0.000 2.715 199 V HA 0.795 4.914 4.120 -0.000 0.000 0.310 199 V C -0.652 175.381 176.094 -0.102 0.000 1.054 199 V CA -0.303 61.910 62.300 -0.144 0.000 0.928 199 V CB 1.969 33.675 31.823 -0.195 0.000 1.007 199 V HN 0.725 nan 8.190 nan 0.000 0.437 200 T N 3.510 118.019 114.554 -0.075 0.000 2.876 200 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 200 T C -1.361 173.354 174.700 0.025 0.000 1.014 200 T CA -0.165 61.919 62.100 -0.027 0.000 0.986 200 T CB 1.028 69.883 68.868 -0.022 0.000 1.021 200 T HN 1.187 nan 8.240 nan 0.000 0.458 201 H N 2.042 121.068 119.070 -0.072 0.000 3.287 201 H HA 0.328 4.884 4.556 -0.000 0.000 0.329 201 H C 0.204 175.523 175.328 -0.016 0.000 1.130 201 H CA -0.248 55.774 56.048 -0.044 0.000 1.593 201 H CB 0.155 29.883 29.762 -0.056 0.000 1.916 201 H HN 0.687 nan 8.280 nan 0.000 0.503 202 E N 2.198 122.211 120.200 -0.312 0.000 3.259 202 E HA -0.214 4.136 4.350 -0.000 0.000 0.332 202 E C 0.579 177.116 176.600 -0.105 0.000 1.477 202 E CA 1.378 57.635 56.400 -0.238 0.000 1.742 202 E CB -1.318 28.201 29.700 -0.302 0.000 1.842 202 E HN 0.758 nan 8.360 nan 0.000 0.499 203 G N 0.972 109.728 108.800 -0.073 0.000 4.178 203 G HA2 0.392 4.352 3.960 -0.000 0.000 0.287 203 G HA3 0.392 4.352 3.960 -0.000 0.000 0.287 203 G C -0.395 174.498 174.900 -0.011 0.000 1.293 203 G CA 0.746 45.826 45.100 -0.034 0.000 1.393 203 G HN 0.332 nan 8.290 nan 0.000 0.623 204 S N 0.076 115.776 115.700 -0.001 0.000 2.720 204 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 204 S C -0.585 174.023 174.600 0.014 0.000 1.172 204 S CA -0.442 57.771 58.200 0.022 0.000 1.019 204 S CB 1.626 64.865 63.200 0.065 0.000 1.049 204 S HN 0.071 nan 8.310 nan 0.000 0.483 205 T N 3.674 118.226 114.554 -0.003 0.000 2.885 205 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 205 T C -1.108 173.574 174.700 -0.030 0.000 1.019 205 T CA -0.524 61.564 62.100 -0.021 0.000 1.010 205 T CB 1.599 70.454 68.868 -0.022 0.000 1.022 205 T HN 0.566 nan 8.240 nan 0.000 0.466 206 V N 2.626 122.509 119.914 -0.052 0.000 2.668 206 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 206 V C -0.558 175.489 176.094 -0.079 0.000 1.071 206 V CA -0.866 61.398 62.300 -0.059 0.000 0.894 206 V CB 2.064 33.848 31.823 -0.065 0.000 1.008 206 V HN 0.832 nan 8.190 nan 0.000 0.425 207 E N 3.756 123.917 120.200 -0.065 0.000 2.151 207 E HA 0.470 4.819 4.350 -0.000 0.000 0.275 207 E C -0.950 175.608 176.600 -0.071 0.000 0.936 207 E CA -0.901 55.454 56.400 -0.076 0.000 0.777 207 E CB 2.010 31.683 29.700 -0.046 0.000 1.108 207 E HN 0.281 nan 8.360 nan 0.000 0.401 208 K N 2.227 122.566 120.400 -0.101 0.000 2.307 208 K HA 0.362 4.682 4.320 -0.000 0.000 0.263 208 K C -0.696 175.879 176.600 -0.043 0.000 0.973 208 K CA -0.512 55.733 56.287 -0.071 0.000 0.846 208 K CB 1.731 34.182 32.500 -0.083 0.000 1.100 208 K HN 0.394 nan 8.250 nan 0.000 0.438 209 T N 1.308 115.863 114.554 0.003 0.000 2.824 209 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 209 T C -0.218 174.531 174.700 0.082 0.000 0.995 209 T CA -0.657 61.473 62.100 0.050 0.000 1.009 209 T CB 1.691 70.585 68.868 0.044 0.000 0.955 209 T HN 0.137 nan 8.240 nan 0.000 0.452 210 V N 1.197 121.202 119.914 0.151 0.000 3.078 210 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 210 V C -0.933 175.296 176.094 0.226 0.000 1.138 210 V CA -0.789 61.633 62.300 0.204 0.000 1.007 210 V CB 2.227 34.211 31.823 0.268 0.000 1.045 210 V HN 1.170 nan 8.190 nan 0.000 0.432 211 A N 4.392 127.329 122.820 0.196 0.000 2.498 211 A HA 1.007 5.327 4.320 -0.000 0.000 0.298 211 A C -3.071 174.473 177.584 -0.067 0.000 1.075 211 A CA -1.578 50.480 52.037 0.034 0.000 0.714 211 A CB 2.006 21.001 19.000 -0.008 0.000 1.299 211 A HN 0.601 nan 8.150 nan 0.000 0.407 212 P HA 0.680 nan 4.420 nan 0.000 0.277 212 P C -0.215 176.836 177.300 -0.415 0.000 1.240 212 P CA 0.081 62.604 63.100 -0.962 0.000 0.798 212 P CB 1.331 32.253 31.700 -1.296 0.000 0.979 213 T N -0.285 114.076 114.554 -0.323 0.000 2.653 213 T HA 0.255 4.605 4.350 -0.000 0.000 0.306 213 T C -0.049 174.625 174.700 -0.043 0.000 1.426 213 T CA -0.544 61.493 62.100 -0.105 0.000 1.008 213 T CB 1.256 70.128 68.868 0.007 0.000 1.692 213 T HN 0.493 nan 8.240 nan 0.000 0.483 214 E N -0.552 119.653 120.200 0.009 0.000 2.550 214 E HA 0.180 4.530 4.350 -0.000 0.000 0.206 214 E C 1.649 178.280 176.600 0.052 0.000 0.845 214 E CA 0.999 57.418 56.400 0.031 0.000 1.461 214 E CB -0.245 29.455 29.700 -0.000 0.000 1.452 214 E HN 0.965 nan 8.360 nan 0.000 0.780 215 C N 1.120 120.445 119.300 0.043 0.000 5.886 215 C HA -0.211 4.249 4.460 -0.000 0.000 0.327 215 C C 1.039 176.048 174.990 0.032 0.000 2.427 215 C CA 1.230 60.276 59.018 0.047 0.000 2.191 215 C CB -1.811 25.969 27.740 0.068 0.000 3.230 215 C HN 0.480 nan 8.230 nan 0.000 0.265 216 S N 0.000 115.719 115.700 0.032 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.213 58.200 0.022 0.000 1.107 216 S CB 0.000 63.214 63.200 0.023 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517