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 1qip_1_C DATA FIRST_RESID 8 DATA SEQUENCE GGLTDEAALS CCSDADPSTK DFLLQQTMLR VKDPKKSLDF YTRVLGMTLI DATA SEQUENCE QKCDFPIMKF SLYFLAYEDK NDIPKEKDEK IAWALSRKAT LELTHNWGTE DATA SEQUENCE DDETQSYHNG NSDPRGFGHI GIAVPDVYSA CKRFEELGVK FVKKPDDGKM DATA SEQUENCE KGLAFIQDPD GYWIEILNPN KMATLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.904 174.900 0.007 0.000 0.946 8 G CA 0.000 45.104 45.100 0.006 0.000 0.502 9 G N -0.740 108.065 108.800 0.008 0.000 2.477 9 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 9 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 9 G C 0.027 174.932 174.900 0.008 0.000 1.175 9 G CA -0.720 44.385 45.100 0.008 0.000 0.907 9 G HN 0.591 nan 8.290 nan 0.000 0.509 10 L N 0.898 122.126 121.223 0.008 0.000 2.456 10 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 10 L C 1.524 178.399 176.870 0.008 0.000 1.189 10 L CA -0.534 54.310 54.840 0.007 0.000 0.846 10 L CB 0.666 42.730 42.059 0.007 0.000 1.111 10 L HN 0.714 nan 8.230 nan 0.000 0.475 11 T N -2.398 112.160 114.554 0.007 0.000 2.828 11 T HA 0.062 4.412 4.350 -0.000 0.000 0.290 11 T C 0.738 175.442 174.700 0.007 0.000 1.019 11 T CA -0.819 61.285 62.100 0.007 0.000 1.031 11 T CB 1.047 69.919 68.868 0.006 0.000 1.001 11 T HN 0.494 nan 8.240 nan 0.000 0.531 12 D N 0.893 121.297 120.400 0.008 0.000 2.117 12 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 12 D C 1.996 178.299 176.300 0.006 0.000 0.987 12 D CA 1.394 55.398 54.000 0.008 0.000 0.829 12 D CB -0.206 40.599 40.800 0.008 0.000 0.961 12 D HN 0.760 nan 8.370 nan 0.000 0.460 13 E N 1.113 121.317 120.200 0.006 0.000 2.077 13 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 13 E C 2.050 178.652 176.600 0.004 0.000 0.989 13 E CA 1.167 57.570 56.400 0.004 0.000 0.800 13 E CB -0.446 29.256 29.700 0.004 0.000 0.746 13 E HN 0.246 nan 8.360 nan 0.000 0.452 14 A N 1.304 124.126 122.820 0.004 0.000 1.898 14 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 14 A C 2.412 179.999 177.584 0.004 0.000 1.181 14 A CA 1.822 53.861 52.037 0.004 0.000 0.620 14 A CB -0.948 18.054 19.000 0.004 0.000 0.819 14 A HN 0.288 nan 8.150 nan 0.000 0.442 15 A N -0.169 122.654 122.820 0.005 0.000 1.883 15 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 15 A C 2.180 179.767 177.584 0.005 0.000 1.186 15 A CA 1.586 53.627 52.037 0.006 0.000 0.624 15 A CB -0.645 18.359 19.000 0.007 0.000 0.822 15 A HN 0.477 nan 8.150 nan 0.000 0.444 16 L N -0.898 120.328 121.223 0.004 0.000 2.083 16 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 16 L C 2.874 179.745 176.870 0.002 0.000 1.083 16 L CA 1.452 56.294 54.840 0.003 0.000 0.752 16 L CB -0.429 41.632 42.059 0.003 0.000 0.899 16 L HN 0.480 nan 8.230 nan 0.000 0.433 17 S N -0.993 114.708 115.700 0.002 0.000 2.399 17 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 17 S C 1.951 176.552 174.600 0.001 0.000 1.022 17 S CA 1.174 59.374 58.200 0.001 0.000 0.983 17 S CB -0.250 62.950 63.200 0.001 0.000 0.803 17 S HN 0.522 nan 8.310 nan 0.000 0.480 18 C N 1.219 120.520 119.300 0.002 0.000 2.500 18 C HA 0.306 4.766 4.460 -0.000 0.000 0.273 18 C C 1.214 176.205 174.990 0.001 0.000 1.428 18 C CA -0.992 58.027 59.018 0.002 0.000 1.766 18 C CB -1.712 26.030 27.740 0.003 0.000 1.817 18 C HN 0.551 nan 8.230 nan 0.000 0.543 19 C N 1.192 120.492 119.300 0.001 0.000 2.365 19 C HA 0.588 5.048 4.460 -0.000 0.000 0.351 19 C C 0.620 175.608 174.990 -0.004 0.000 1.240 19 C CA -0.105 58.913 59.018 -0.000 0.000 2.062 19 C CB 0.582 28.322 27.740 0.001 0.000 2.387 19 C HN 0.486 nan 8.230 nan 0.000 0.537 20 S N 1.184 116.880 115.700 -0.006 0.000 2.568 20 S HA 0.382 4.852 4.470 -0.000 0.000 0.302 20 S C -0.738 173.853 174.600 -0.016 0.000 1.082 20 S CA -0.527 57.666 58.200 -0.011 0.000 1.009 20 S CB 1.012 64.204 63.200 -0.013 0.000 1.069 20 S HN 0.716 nan 8.310 nan 0.000 0.500 21 D N 1.928 122.317 120.400 -0.019 0.000 2.368 21 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 21 D C 0.195 176.473 176.300 -0.037 0.000 1.169 21 D CA 0.086 54.072 54.000 -0.024 0.000 0.906 21 D CB 0.544 41.330 40.800 -0.023 0.000 1.187 21 D HN 0.615 nan 8.370 nan 0.000 0.435 22 A N 1.725 124.517 122.820 -0.046 0.000 2.491 22 A HA 0.067 4.387 4.320 -0.000 0.000 0.261 22 A C 0.294 177.824 177.584 -0.090 0.000 1.101 22 A CA -0.187 51.804 52.037 -0.075 0.000 0.772 22 A CB -0.149 18.803 19.000 -0.081 0.000 1.043 22 A HN 0.529 nan 8.150 nan 0.000 0.501 23 D N 2.980 123.315 120.400 -0.108 0.000 2.423 23 D HA 0.235 4.875 4.640 -0.000 0.000 0.238 23 D C -1.396 174.822 176.300 -0.137 0.000 1.142 23 D CA -0.973 52.964 54.000 -0.105 0.000 0.884 23 D CB 0.871 41.610 40.800 -0.101 0.000 1.199 23 D HN 0.248 nan 8.370 nan 0.000 0.438 24 P HA -0.155 nan 4.420 nan 0.000 0.219 24 P C 1.022 178.246 177.300 -0.127 0.000 1.146 24 P CA 0.999 64.041 63.100 -0.097 0.000 0.808 24 P CB -0.036 31.629 31.700 -0.059 0.000 0.779 25 S N -1.413 114.205 115.700 -0.137 0.000 2.474 25 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 25 S C 1.607 175.990 174.600 -0.361 0.000 0.997 25 S CA 1.529 59.645 58.200 -0.141 0.000 0.949 25 S CB -1.738 61.417 63.200 -0.075 0.000 0.766 25 S HN 0.309 nan 8.310 nan 0.000 0.517 26 T N -1.449 112.750 114.554 -0.592 0.000 3.163 26 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 26 T C 0.281 174.507 174.700 -0.789 0.000 1.056 26 T CA -0.580 60.698 62.100 -1.370 0.000 0.947 26 T CB -0.308 67.927 68.868 -1.054 0.000 1.016 26 T HN 0.358 nan 8.240 nan 0.000 0.554 27 K N 1.358 121.558 120.400 -0.333 0.000 2.448 27 K HA 0.028 4.348 4.320 -0.000 0.000 0.278 27 K C -0.173 176.439 176.600 0.020 0.000 1.009 27 K CA 0.522 56.737 56.287 -0.120 0.000 0.995 27 K CB 0.102 32.565 32.500 -0.061 0.000 0.917 27 K HN 0.098 nan 8.250 nan 0.000 0.481 28 D N 1.023 121.461 120.400 0.064 0.000 2.911 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 28 D C -0.532 175.912 176.300 0.240 0.000 1.041 28 D CA 0.912 54.986 54.000 0.124 0.000 1.013 28 D CB -1.136 39.728 40.800 0.106 0.000 1.093 28 D HN 0.298 nan 8.370 nan 0.000 0.431 29 F N 0.273 120.217 119.950 -0.009 0.000 2.563 29 F HA 0.393 4.920 4.527 -0.000 0.000 0.363 29 F C 1.092 176.884 175.800 -0.012 0.000 1.123 29 F CA -0.503 57.490 58.000 -0.011 0.000 1.307 29 F CB 0.211 39.206 39.000 -0.009 0.000 1.115 29 F HN -0.034 nan 8.300 nan 0.000 0.592 30 L N 2.107 123.399 121.223 0.115 0.000 2.434 30 L HA 0.637 4.977 4.340 -0.000 0.000 0.260 30 L C -1.456 175.424 176.870 0.015 0.000 0.983 30 L CA -1.172 53.702 54.840 0.056 0.000 0.820 30 L CB 1.533 43.605 42.059 0.021 0.000 1.361 30 L HN 0.303 nan 8.230 nan 0.000 0.410 31 L N 2.368 123.603 121.223 0.020 0.000 2.312 31 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 31 L C 1.091 177.956 176.870 -0.007 0.000 1.091 31 L CA 0.753 55.597 54.840 0.008 0.000 0.846 31 L CB 0.363 42.435 42.059 0.022 0.000 1.219 31 L HN 0.930 nan 8.230 nan 0.000 0.439 32 Q N 3.181 122.967 119.800 -0.022 0.000 2.259 32 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 32 Q C -0.337 175.661 176.000 -0.005 0.000 0.938 32 Q CA 0.870 56.654 55.803 -0.031 0.000 0.872 32 Q CB 0.567 29.274 28.738 -0.051 0.000 0.971 32 Q HN 0.869 nan 8.270 nan 0.000 0.494 33 Q N -1.560 118.242 119.800 0.003 0.000 2.534 33 Q HA 0.533 4.873 4.340 -0.000 0.000 0.290 33 Q C -1.437 174.549 176.000 -0.024 0.000 0.991 33 Q CA -0.807 55.005 55.803 0.014 0.000 0.783 33 Q CB 1.520 30.304 28.738 0.076 0.000 1.470 33 Q HN -0.215 nan 8.270 nan 0.000 0.406 34 T N 2.121 116.640 114.554 -0.058 0.000 2.841 34 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 34 T C -0.984 173.598 174.700 -0.198 0.000 0.991 34 T CA -0.628 61.405 62.100 -0.112 0.000 0.966 34 T CB 1.224 70.042 68.868 -0.083 0.000 0.962 34 T HN 0.534 nan 8.240 nan 0.000 0.438 35 M N 4.967 124.420 119.600 -0.246 0.000 2.268 35 M HA 0.589 5.069 4.480 -0.000 0.000 0.344 35 M C -1.896 174.153 176.300 -0.419 0.000 1.106 35 M CA -0.889 54.232 55.300 -0.299 0.000 1.010 35 M CB 0.620 33.072 32.600 -0.247 0.000 1.649 35 M HN 0.583 nan 8.290 nan 0.000 0.443 36 L N 4.631 125.586 121.223 -0.448 0.000 2.408 36 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 36 L C -0.227 176.412 176.870 -0.384 0.000 0.986 36 L CA -0.861 53.632 54.840 -0.577 0.000 0.820 36 L CB 2.452 44.007 42.059 -0.839 0.000 1.303 36 L HN 0.700 nan 8.230 nan 0.000 0.411 37 R N 1.706 121.966 120.500 -0.399 0.000 2.390 37 R HA 0.533 4.873 4.340 -0.000 0.000 0.291 37 R C -0.714 175.382 176.300 -0.340 0.000 1.070 37 R CA -0.512 55.274 56.100 -0.523 0.000 1.014 37 R CB 1.569 31.212 30.300 -1.095 0.000 1.007 37 R HN 0.462 nan 8.270 nan 0.000 0.466 38 V N -0.171 119.732 119.914 -0.019 0.000 2.540 38 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 38 V C 0.891 177.259 176.094 0.457 0.000 1.035 38 V CA -0.974 61.476 62.300 0.251 0.000 0.873 38 V CB 1.924 33.855 31.823 0.180 0.000 0.992 38 V HN 0.820 nan 8.190 nan 0.000 0.428 39 K N 1.921 122.595 120.400 0.456 0.000 2.057 39 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 39 K C 0.369 177.085 176.600 0.193 0.000 1.050 39 K CA 1.820 58.300 56.287 0.322 0.000 0.935 39 K CB 0.214 32.795 32.500 0.135 0.000 0.715 39 K HN 0.915 nan 8.250 nan 0.000 0.439 40 D N -0.666 119.776 120.400 0.069 0.000 2.575 40 D HA 0.147 4.787 4.640 -0.000 0.000 0.250 40 D C -2.107 174.100 176.300 -0.156 0.000 1.279 40 D CA -2.220 51.734 54.000 -0.077 0.000 0.925 40 D CB 2.048 42.830 40.800 -0.031 0.000 1.261 40 D HN -0.066 nan 8.370 nan 0.000 0.567 41 P HA -0.106 nan 4.420 nan 0.000 0.219 41 P C 1.042 178.173 177.300 -0.282 0.000 1.150 41 P CA 0.709 63.580 63.100 -0.382 0.000 0.814 41 P CB 0.787 32.155 31.700 -0.553 0.000 0.787 42 K N 0.598 120.879 120.400 -0.197 0.000 2.026 42 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 42 K C 2.258 178.819 176.600 -0.066 0.000 1.048 42 K CA 1.436 57.653 56.287 -0.116 0.000 0.929 42 K CB -0.212 32.241 32.500 -0.078 0.000 0.713 42 K HN 0.198 nan 8.250 nan 0.000 0.439 43 K N 0.499 120.869 120.400 -0.051 0.000 2.057 43 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 43 K C 2.362 178.981 176.600 0.031 0.000 1.050 43 K CA 1.373 57.653 56.287 -0.010 0.000 0.935 43 K CB -0.044 32.444 32.500 -0.020 0.000 0.715 43 K HN -0.007 nan 8.250 nan 0.000 0.439 44 S N 1.688 117.407 115.700 0.031 0.000 2.368 44 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 44 S C 2.015 176.743 174.600 0.213 0.000 1.029 44 S CA 1.004 59.299 58.200 0.159 0.000 0.988 44 S CB -0.257 63.039 63.200 0.160 0.000 0.838 44 S HN 0.168 nan 8.310 nan 0.000 0.462 45 L N 1.255 122.496 121.223 0.030 0.000 2.046 45 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 45 L C 2.430 179.342 176.870 0.070 0.000 1.077 45 L CA 1.641 56.497 54.840 0.026 0.000 0.747 45 L CB -0.622 41.379 42.059 -0.097 0.000 0.896 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 D N -0.240 120.190 120.400 0.049 0.000 2.097 46 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 46 D C 2.044 178.373 176.300 0.048 0.000 0.989 46 D CA 1.181 55.207 54.000 0.043 0.000 0.827 46 D CB -0.070 40.750 40.800 0.034 0.000 0.966 46 D HN 0.208 nan 8.370 nan 0.000 0.456 47 F N -0.291 119.607 119.950 -0.086 0.000 2.075 47 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 47 F C 1.727 177.395 175.800 -0.221 0.000 1.113 47 F CA 1.475 59.354 58.000 -0.202 0.000 1.218 47 F CB -0.552 38.242 39.000 -0.344 0.000 0.984 47 F HN 0.014 nan 8.300 nan 0.000 0.472 48 Y N 0.508 120.834 120.300 0.045 0.000 2.293 48 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 48 Y C 2.801 178.624 175.900 -0.128 0.000 1.137 48 Y CA 1.724 59.781 58.100 -0.072 0.000 1.202 48 Y CB -1.069 37.414 38.460 0.038 0.000 0.990 48 Y HN 0.260 nan 8.280 nan 0.000 0.537 49 T N -2.280 112.302 114.554 0.046 0.000 2.866 49 T HA -0.046 4.304 4.350 -0.000 0.000 0.250 49 T C 2.022 176.712 174.700 -0.016 0.000 1.033 49 T CA 0.835 62.946 62.100 0.018 0.000 1.145 49 T CB -0.318 68.571 68.868 0.036 0.000 0.866 49 T HN 0.170 nan 8.240 nan 0.000 0.434 50 R N 0.530 121.007 120.500 -0.039 0.000 2.062 50 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 50 R C 2.382 178.636 176.300 -0.077 0.000 1.128 50 R CA 1.251 57.328 56.100 -0.038 0.000 0.960 50 R CB -0.448 29.839 30.300 -0.022 0.000 0.855 50 R HN 0.337 nan 8.270 nan 0.000 0.432 51 V N 0.871 120.653 119.914 -0.219 0.000 2.302 51 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 51 V C 2.127 178.115 176.094 -0.176 0.000 1.036 51 V CA 1.414 63.547 62.300 -0.277 0.000 1.020 51 V CB -0.214 31.199 31.823 -0.683 0.000 0.657 51 V HN 0.325 nan 8.190 nan 0.000 0.453 52 L N -0.034 121.012 121.223 -0.294 0.000 2.529 52 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 52 L C 1.712 178.692 176.870 0.182 0.000 1.113 52 L CA 0.864 55.686 54.840 -0.030 0.000 0.861 52 L CB -0.088 41.920 42.059 -0.085 0.000 1.012 52 L HN 0.593 nan 8.230 nan 0.000 0.461 53 G N 0.264 109.125 108.800 0.102 0.000 2.143 53 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 53 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 53 G C 0.309 175.291 174.900 0.138 0.000 0.981 53 G CA 0.065 45.275 45.100 0.184 0.000 0.665 53 G HN 0.216 nan 8.290 nan 0.000 0.528 54 M N 0.432 119.972 119.600 -0.100 0.000 2.163 54 M HA 0.479 4.959 4.480 -0.000 0.000 0.305 54 M C 0.489 176.749 176.300 -0.066 0.000 1.166 54 M CA 0.403 55.517 55.300 -0.311 0.000 1.132 54 M CB 0.727 33.082 32.600 -0.408 0.000 1.413 54 M HN 0.076 nan 8.290 nan 0.000 0.478 55 T N 1.931 116.462 114.554 -0.039 0.000 2.829 55 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 55 T C -0.892 173.852 174.700 0.074 0.000 0.999 55 T CA -0.694 61.436 62.100 0.049 0.000 0.983 55 T CB 1.308 70.236 68.868 0.100 0.000 0.968 55 T HN 0.420 nan 8.240 nan 0.000 0.446 56 L N 5.614 126.897 121.223 0.099 0.000 2.385 56 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 56 L C 0.864 177.839 176.870 0.175 0.000 1.106 56 L CA 0.135 55.061 54.840 0.143 0.000 0.856 56 L CB -0.326 41.825 42.059 0.155 0.000 1.186 56 L HN 0.763 nan 8.230 nan 0.000 0.453 57 I N 1.100 121.799 120.570 0.215 0.000 3.941 57 I HA 0.388 4.558 4.170 -0.000 0.000 0.321 57 I C 0.133 176.393 176.117 0.238 0.000 1.284 57 I CA -0.080 61.379 61.300 0.264 0.000 1.226 57 I CB 0.230 38.427 38.000 0.328 0.000 1.045 57 I HN 0.639 nan 8.210 nan 0.000 0.420 58 Q N 2.041 121.989 119.800 0.246 0.000 2.438 58 Q HA 0.438 4.778 4.340 -0.000 0.000 0.272 58 Q C -1.568 174.589 176.000 0.261 0.000 0.994 58 Q CA -0.651 55.277 55.803 0.208 0.000 0.887 58 Q CB 1.822 30.623 28.738 0.104 0.000 1.432 58 Q HN 0.290 nan 8.270 nan 0.000 0.392 59 K N 2.500 122.982 120.400 0.137 0.000 2.471 59 K HA 0.772 5.092 4.320 -0.000 0.000 0.252 59 K C -1.701 174.871 176.600 -0.047 0.000 0.938 59 K CA -0.526 55.762 56.287 0.002 0.000 0.796 59 K CB 1.159 33.655 32.500 -0.007 0.000 1.161 59 K HN 0.746 nan 8.250 nan 0.000 0.425 60 C N 2.881 122.128 119.300 -0.088 0.000 2.498 60 C HA 0.559 5.019 4.460 -0.000 0.000 0.316 60 C C -1.213 173.578 174.990 -0.333 0.000 1.209 60 C CA -0.831 58.079 59.018 -0.181 0.000 1.518 60 C CB 1.159 28.902 27.740 0.005 0.000 2.147 60 C HN 0.802 nan 8.230 nan 0.000 0.483 61 D N 1.342 121.421 120.400 -0.535 0.000 2.498 61 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 61 D C -1.243 174.569 176.300 -0.812 0.000 1.070 61 D CA -0.137 53.628 54.000 -0.392 0.000 0.842 61 D CB 1.765 42.543 40.800 -0.036 0.000 1.361 61 D HN 0.379 nan 8.370 nan 0.000 0.484 62 F N 2.211 121.889 119.950 -0.452 0.000 2.451 62 F HA 0.240 4.767 4.527 -0.000 0.000 0.367 62 F C -1.424 174.003 175.800 -0.621 0.000 1.100 62 F CA -1.708 55.929 58.000 -0.605 0.000 1.171 62 F CB 1.621 39.954 39.000 -1.111 0.000 1.405 62 F HN 0.113 nan 8.300 nan 0.000 0.482 63 P HA -0.153 nan 4.420 nan 0.000 0.217 63 P C 1.686 178.867 177.300 -0.197 0.000 1.150 63 P CA 1.514 64.516 63.100 -0.163 0.000 0.832 63 P CB 0.606 32.366 31.700 0.100 0.000 0.787 64 I N -0.813 119.682 120.570 -0.126 0.000 2.202 64 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 64 I C 2.539 178.588 176.117 -0.113 0.000 1.091 64 I CA 1.593 62.846 61.300 -0.079 0.000 1.368 64 I CB -0.632 37.347 38.000 -0.035 0.000 1.058 64 I HN -0.162 nan 8.210 nan 0.000 0.410 65 M N -0.020 119.491 119.600 -0.148 0.000 2.595 65 M HA 0.046 4.526 4.480 -0.000 0.000 0.248 65 M C -0.066 176.130 176.300 -0.174 0.000 1.119 65 M CA 0.471 55.725 55.300 -0.078 0.000 1.079 65 M CB 0.000 32.653 32.600 0.088 0.000 1.472 65 M HN 0.022 nan 8.290 nan 0.000 0.501 66 K N 1.324 121.387 120.400 -0.562 0.000 3.393 66 K HA -0.186 4.134 4.320 -0.000 0.000 0.272 66 K C -1.049 174.883 176.600 -1.114 0.000 1.004 66 K CA 0.399 56.048 56.287 -1.064 0.000 0.764 66 K CB -2.090 30.191 32.500 -0.364 0.000 1.373 66 K HN 0.517 nan 8.250 nan 0.000 0.458 67 F N -3.187 115.997 119.950 -1.275 0.000 2.693 67 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 67 F C -0.694 175.047 175.800 -0.097 0.000 1.129 67 F CA -0.959 56.649 58.000 -0.654 0.000 0.948 67 F CB 1.567 40.398 39.000 -0.281 0.000 1.315 67 F HN -0.170 nan 8.300 nan 0.000 0.447 68 S N 1.606 117.573 115.700 0.446 0.000 2.599 68 S HA 0.835 5.305 4.470 -0.000 0.000 0.294 68 S C -1.235 173.552 174.600 0.313 0.000 1.094 68 S CA -0.861 57.548 58.200 0.349 0.000 0.931 68 S CB 1.947 65.352 63.200 0.341 0.000 1.093 68 S HN 0.668 nan 8.310 nan 0.000 0.488 69 L N 2.106 123.380 121.223 0.085 0.000 2.362 69 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 69 L C -1.689 174.998 176.870 -0.305 0.000 0.998 69 L CA -0.702 54.137 54.840 -0.001 0.000 0.820 69 L CB 1.127 43.277 42.059 0.151 0.000 1.270 69 L HN 0.650 nan 8.230 nan 0.000 0.415 70 Y N 2.196 122.434 120.300 -0.103 0.000 2.328 70 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 70 Y C -0.532 175.222 175.900 -0.244 0.000 0.960 70 Y CA -0.435 57.636 58.100 -0.047 0.000 1.134 70 Y CB 1.478 39.936 38.460 -0.003 0.000 1.166 70 Y HN 0.288 nan 8.280 nan 0.000 0.464 71 F N 4.335 124.360 119.950 0.124 0.000 2.404 71 F HA 0.558 5.085 4.527 0.000 0.000 0.354 71 F C -0.377 175.442 175.800 0.031 0.000 1.122 71 F CA -0.606 57.422 58.000 0.046 0.000 1.080 71 F CB 0.813 39.827 39.000 0.023 0.000 1.131 71 F HN 0.232 nan 8.300 nan 0.000 0.471 72 L N 3.313 124.583 121.223 0.078 0.000 2.342 72 L HA 0.940 5.280 4.340 -0.000 0.000 0.271 72 L C -0.371 176.469 176.870 -0.049 0.000 1.008 72 L CA -0.642 54.195 54.840 -0.005 0.000 0.818 72 L CB 1.957 43.942 42.059 -0.123 0.000 1.296 72 L HN 0.765 nan 8.230 nan 0.000 0.427 73 A N 1.201 123.974 122.820 -0.079 0.000 2.610 73 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 73 A C -2.006 175.495 177.584 -0.138 0.000 1.086 73 A CA -0.494 51.484 52.037 -0.098 0.000 0.677 73 A CB 0.856 19.840 19.000 -0.027 0.000 1.278 73 A HN 0.460 nan 8.150 nan 0.000 0.414 74 Y N 1.664 121.997 120.300 0.055 0.000 2.650 74 Y HA 0.472 5.022 4.550 -0.000 0.000 0.343 74 Y C 0.388 176.331 175.900 0.073 0.000 1.078 74 Y CA 0.338 58.477 58.100 0.066 0.000 1.356 74 Y CB 0.493 38.986 38.460 0.055 0.000 1.204 74 Y HN 0.512 nan 8.280 nan 0.000 0.508 75 E N 0.843 121.176 120.200 0.222 0.000 2.393 75 E HA 0.135 4.485 4.350 -0.000 0.000 0.273 75 E C -1.450 175.282 176.600 0.220 0.000 0.918 75 E CA -0.972 55.569 56.400 0.235 0.000 0.773 75 E CB 2.213 32.100 29.700 0.311 0.000 1.275 75 E HN 0.371 nan 8.360 nan 0.000 0.451 76 D N 1.495 122.019 120.400 0.207 0.000 2.348 76 D HA 0.015 4.655 4.640 -0.000 0.000 0.253 76 D C 0.842 177.217 176.300 0.126 0.000 1.161 76 D CA 0.147 54.232 54.000 0.141 0.000 0.876 76 D CB 0.915 41.780 40.800 0.109 0.000 1.160 76 D HN 0.316 nan 8.370 nan 0.000 0.459 77 K N 3.147 123.601 120.400 0.090 0.000 2.211 77 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 77 K C 0.835 177.426 176.600 -0.015 0.000 1.047 77 K CA 0.770 57.089 56.287 0.054 0.000 0.935 77 K CB 0.185 32.714 32.500 0.048 0.000 0.728 77 K HN 0.390 nan 8.250 nan 0.000 0.452 78 N N 1.206 119.896 118.700 -0.017 0.000 2.515 78 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 78 N C 0.332 175.771 175.510 -0.119 0.000 1.109 78 N CA 0.758 53.774 53.050 -0.056 0.000 0.903 78 N CB 0.188 38.660 38.487 -0.025 0.000 0.969 78 N HN 0.219 nan 8.380 nan 0.000 0.450 79 D N 0.326 120.640 120.400 -0.142 0.000 2.350 79 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 79 D C 0.551 176.344 176.300 -0.845 0.000 1.031 79 D CA -0.011 53.818 54.000 -0.285 0.000 0.861 79 D CB 0.662 41.462 40.800 0.000 0.000 0.926 79 D HN 0.249 nan 8.370 nan 0.000 0.520 80 I N 2.956 123.081 120.570 -0.742 0.000 2.587 80 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 80 I C -1.954 173.803 176.117 -0.598 0.000 1.134 80 I CA -1.486 59.275 61.300 -0.899 0.000 1.410 80 I CB 0.358 38.161 38.000 -0.328 0.000 1.392 80 I HN -0.302 nan 8.210 nan 0.000 0.545 81 P HA 0.072 nan 4.420 nan 0.000 0.269 81 P C 0.079 177.267 177.300 -0.186 0.000 1.209 81 P CA -0.211 62.691 63.100 -0.330 0.000 0.776 81 P CB 0.669 32.220 31.700 -0.248 0.000 0.876 82 K N 0.420 120.741 120.400 -0.131 0.000 2.167 82 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 82 K C 0.941 177.506 176.600 -0.058 0.000 1.052 82 K CA 0.673 56.910 56.287 -0.084 0.000 0.956 82 K CB 0.161 32.620 32.500 -0.068 0.000 0.735 82 K HN 0.522 nan 8.250 nan 0.000 0.451 83 E N 2.127 122.295 120.200 -0.053 0.000 2.331 83 E HA -0.035 4.315 4.350 -0.000 0.000 0.272 83 E C 0.523 177.108 176.600 -0.026 0.000 1.036 83 E CA 0.129 56.508 56.400 -0.034 0.000 0.864 83 E CB 1.395 31.078 29.700 -0.028 0.000 1.035 83 E HN -0.003 nan 8.360 nan 0.000 0.408 84 K N 3.524 123.913 120.400 -0.018 0.000 2.001 84 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 84 K C 0.923 177.520 176.600 -0.005 0.000 1.050 84 K CA 2.182 58.461 56.287 -0.013 0.000 0.934 84 K CB 0.025 32.516 32.500 -0.016 0.000 0.718 84 K HN 0.414 nan 8.250 nan 0.000 0.443 85 D N 0.213 120.610 120.400 -0.005 0.000 2.144 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 85 D C 1.822 178.131 176.300 0.014 0.000 0.978 85 D CA 0.948 54.949 54.000 0.001 0.000 0.833 85 D CB -0.093 40.706 40.800 -0.001 0.000 0.961 85 D HN 0.426 nan 8.370 nan 0.000 0.470 86 E N 0.715 120.922 120.200 0.012 0.000 2.106 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 86 E C 1.932 178.571 176.600 0.066 0.000 0.984 86 E CA 0.784 57.201 56.400 0.029 0.000 0.806 86 E CB 0.157 29.857 29.700 0.000 0.000 0.750 86 E HN 0.082 nan 8.360 nan 0.000 0.458 87 K N 0.518 120.942 120.400 0.039 0.000 2.057 87 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 87 K C 2.145 178.826 176.600 0.134 0.000 1.049 87 K CA 1.309 57.646 56.287 0.084 0.000 0.931 87 K CB -0.108 32.409 32.500 0.028 0.000 0.714 87 K HN 0.155 nan 8.250 nan 0.000 0.440 88 I N 1.020 121.622 120.570 0.054 0.000 2.179 88 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 88 I C 2.492 178.608 176.117 -0.002 0.000 1.088 88 I CA 1.357 62.658 61.300 0.001 0.000 1.357 88 I CB -0.362 37.626 38.000 -0.021 0.000 1.051 88 I HN 0.239 nan 8.210 nan 0.000 0.409 89 A N -0.249 122.593 122.820 0.036 0.000 1.933 89 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 89 A C 2.090 179.711 177.584 0.061 0.000 1.175 89 A CA 1.422 53.476 52.037 0.028 0.000 0.628 89 A CB -1.073 17.951 19.000 0.041 0.000 0.814 89 A HN 0.677 nan 8.150 nan 0.000 0.444 90 W N 0.510 121.776 121.300 -0.058 0.000 2.407 90 W HA -0.010 4.650 4.660 -0.000 0.000 0.305 90 W C 2.433 178.913 176.519 -0.064 0.000 1.196 90 W CA 1.959 59.276 57.345 -0.046 0.000 1.311 90 W CB -0.234 29.207 29.460 -0.031 0.000 1.135 90 W HN 0.317 nan 8.180 nan 0.000 0.514 91 A N 0.282 123.148 122.820 0.077 0.000 1.902 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 91 A C 1.989 179.357 177.584 -0.359 0.000 1.181 91 A CA 1.703 53.620 52.037 -0.199 0.000 0.623 91 A CB -1.075 17.904 19.000 -0.036 0.000 0.818 91 A HN 0.364 nan 8.150 nan 0.000 0.443 92 L N 0.583 121.623 121.223 -0.304 0.000 2.599 92 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 92 L C 1.717 178.455 176.870 -0.221 0.000 1.141 92 L CA 0.875 55.530 54.840 -0.308 0.000 0.877 92 L CB -0.052 41.842 42.059 -0.277 0.000 1.009 92 L HN 0.564 nan 8.230 nan 0.000 0.447 93 S N -2.354 113.200 115.700 -0.242 0.000 2.578 93 S HA 0.213 4.683 4.470 -0.000 0.000 0.231 93 S C 0.717 175.158 174.600 -0.264 0.000 0.994 93 S CA -0.671 57.408 58.200 -0.202 0.000 0.956 93 S CB 0.214 63.329 63.200 -0.141 0.000 0.870 93 S HN 0.097 nan 8.310 nan 0.000 0.494 94 R N 2.617 122.892 120.500 -0.374 0.000 2.438 94 R HA 0.407 4.747 4.340 -0.000 0.000 0.287 94 R C 0.038 176.228 176.300 -0.184 0.000 1.077 94 R CA -0.057 55.828 56.100 -0.359 0.000 1.034 94 R CB 0.317 30.323 30.300 -0.490 0.000 0.993 94 R HN 0.392 nan 8.270 nan 0.000 0.459 95 K N 0.916 121.243 120.400 -0.120 0.000 2.219 95 K HA 0.247 4.567 4.320 -0.000 0.000 0.258 95 K C 0.279 176.861 176.600 -0.031 0.000 1.008 95 K CA 0.473 56.727 56.287 -0.055 0.000 0.928 95 K CB 0.563 33.048 32.500 -0.025 0.000 0.983 95 K HN 0.705 nan 8.250 nan 0.000 0.484 96 A N 0.772 123.590 122.820 -0.002 0.000 2.739 96 A HA -0.158 4.162 4.320 -0.000 0.000 0.296 96 A C 0.300 177.896 177.584 0.021 0.000 1.488 96 A CA 1.210 53.263 52.037 0.026 0.000 0.746 96 A CB -2.569 16.466 19.000 0.059 0.000 1.047 96 A HN 0.765 nan 8.150 nan 0.000 0.477 97 T N -2.298 112.260 114.554 0.007 0.000 2.934 97 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 97 T C -0.215 174.481 174.700 -0.007 0.000 1.005 97 T CA -0.438 61.672 62.100 0.017 0.000 1.041 97 T CB 1.664 70.583 68.868 0.084 0.000 1.042 97 T HN 1.463 nan 8.240 nan 0.000 0.505 98 L N 1.646 122.833 121.223 -0.061 0.000 2.305 98 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 98 L C -0.124 176.608 176.870 -0.229 0.000 1.013 98 L CA -0.475 54.261 54.840 -0.173 0.000 0.819 98 L CB 1.226 43.111 42.059 -0.290 0.000 1.227 98 L HN 0.925 nan 8.230 nan 0.000 0.417 99 E N 5.745 125.761 120.200 -0.306 0.000 2.115 99 E HA 0.387 4.737 4.350 -0.000 0.000 0.282 99 E C -1.512 174.844 176.600 -0.405 0.000 0.987 99 E CA -0.525 55.532 56.400 -0.572 0.000 0.797 99 E CB 0.764 30.125 29.700 -0.565 0.000 1.086 99 E HN 0.651 nan 8.360 nan 0.000 0.397 100 L N 4.053 125.092 121.223 -0.307 0.000 2.282 100 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 100 L C -0.070 176.804 176.870 0.005 0.000 1.033 100 L CA -0.699 54.061 54.840 -0.133 0.000 0.807 100 L CB 1.816 43.852 42.059 -0.039 0.000 1.209 100 L HN 0.500 nan 8.230 nan 0.000 0.423 101 T N 1.597 116.137 114.554 -0.024 0.000 2.749 101 T HA 0.202 4.552 4.350 -0.000 0.000 0.287 101 T C -0.479 174.357 174.700 0.226 0.000 0.970 101 T CA -0.233 61.906 62.100 0.065 0.000 0.980 101 T CB 0.304 69.097 68.868 -0.125 0.000 0.924 101 T HN 0.435 nan 8.240 nan 0.000 0.456 102 H N 4.604 123.857 119.070 0.305 0.000 2.581 102 H HA 0.269 4.825 4.556 0.000 0.000 0.308 102 H C -0.609 174.977 175.328 0.430 0.000 1.040 102 H CA -0.919 55.362 56.048 0.389 0.000 1.231 102 H CB 0.467 30.543 29.762 0.523 0.000 1.396 102 H HN 0.405 nan 8.280 nan 0.000 0.467 103 N N 5.654 124.464 118.700 0.183 0.000 2.401 103 N HA -0.037 4.703 4.740 -0.000 0.000 0.255 103 N C -0.382 175.106 175.510 -0.036 0.000 1.110 103 N CA -0.252 52.835 53.050 0.063 0.000 0.949 103 N CB 0.457 39.026 38.487 0.137 0.000 1.110 103 N HN 0.466 nan 8.380 nan 0.000 0.490 104 W N 1.195 122.312 121.300 -0.304 0.000 2.257 104 W HA 0.197 4.857 4.660 0.000 0.000 0.337 104 W C 1.500 177.989 176.519 -0.050 0.000 1.321 104 W CA -0.023 57.150 57.345 -0.288 0.000 1.267 104 W CB -0.507 28.885 29.460 -0.112 0.000 1.187 104 W HN 0.792 nan 8.180 nan 0.000 0.565 105 G N 0.508 109.464 108.800 0.260 0.000 2.234 105 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.235 105 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.235 105 G C 1.129 176.128 174.900 0.165 0.000 0.997 105 G CA 0.768 45.980 45.100 0.187 0.000 0.623 105 G HN 0.675 nan 8.290 nan 0.000 0.514 106 T N -0.185 114.494 114.554 0.207 0.000 2.833 106 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 106 T C 1.849 176.619 174.700 0.117 0.000 1.054 106 T CA 2.019 64.202 62.100 0.140 0.000 1.135 106 T CB -0.297 68.667 68.868 0.159 0.000 0.869 106 T HN 0.489 nan 8.240 nan 0.000 0.466 107 E N 1.846 122.147 120.200 0.169 0.000 2.268 107 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 107 E C 1.492 178.127 176.600 0.059 0.000 0.995 107 E CA 0.974 57.430 56.400 0.093 0.000 0.836 107 E CB -0.319 29.426 29.700 0.075 0.000 0.763 107 E HN 0.566 nan 8.360 nan 0.000 0.491 108 D N 0.317 120.757 120.400 0.066 0.000 2.350 108 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 108 D C -0.175 176.142 176.300 0.028 0.000 1.031 108 D CA 0.352 54.377 54.000 0.043 0.000 0.861 108 D CB 0.104 40.934 40.800 0.049 0.000 0.926 108 D HN 0.047 nan 8.370 nan 0.000 0.520 109 D N 1.416 121.830 120.400 0.024 0.000 2.428 109 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 109 D C 1.373 177.667 176.300 -0.011 0.000 1.123 109 D CA -0.189 53.814 54.000 0.005 0.000 0.869 109 D CB 0.803 41.603 40.800 -0.001 0.000 1.032 109 D HN 0.175 nan 8.370 nan 0.000 0.506 110 E N 1.179 121.374 120.200 -0.009 0.000 2.204 110 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 110 E C 1.124 177.710 176.600 -0.024 0.000 0.990 110 E CA 1.232 57.623 56.400 -0.014 0.000 0.821 110 E CB -0.287 29.408 29.700 -0.009 0.000 0.750 110 E HN 0.423 nan 8.360 nan 0.000 0.477 111 T N -2.053 112.485 114.554 -0.027 0.000 3.088 111 T HA -0.070 4.280 4.350 -0.000 0.000 0.259 111 T C 1.007 175.674 174.700 -0.055 0.000 1.122 111 T CA -0.072 62.008 62.100 -0.034 0.000 1.095 111 T CB 0.252 69.103 68.868 -0.028 0.000 0.930 111 T HN 0.023 nan 8.240 nan 0.000 0.508 112 Q N 2.220 121.977 119.800 -0.072 0.000 2.235 112 Q HA 0.480 4.820 4.340 -0.000 0.000 0.250 112 Q C -0.800 175.102 176.000 -0.164 0.000 0.909 112 Q CA -0.113 55.612 55.803 -0.130 0.000 0.910 112 Q CB 1.586 30.238 28.738 -0.144 0.000 1.223 112 Q HN 0.588 nan 8.270 nan 0.000 0.432 113 S N 2.541 118.106 115.700 -0.225 0.000 2.547 113 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 113 S C -1.407 173.034 174.600 -0.265 0.000 1.150 113 S CA -0.763 57.307 58.200 -0.217 0.000 0.850 113 S CB 0.554 63.699 63.200 -0.092 0.000 1.118 113 S HN 0.430 nan 8.310 nan 0.000 0.461 114 Y N 0.814 121.099 120.300 -0.025 0.000 2.374 114 Y HA 0.574 5.124 4.550 -0.000 0.000 0.322 114 Y C 0.694 176.580 175.900 -0.024 0.000 1.275 114 Y CA -0.259 57.832 58.100 -0.014 0.000 1.307 114 Y CB 0.689 39.140 38.460 -0.015 0.000 1.282 114 Y HN 0.947 nan 8.280 nan 0.000 0.509 115 H N 1.615 120.754 119.070 0.115 0.000 2.467 115 H HA 0.221 4.777 4.556 -0.000 0.000 0.326 115 H C 0.432 175.782 175.328 0.036 0.000 1.094 115 H CA -1.052 55.019 56.048 0.037 0.000 1.253 115 H CB 0.795 30.592 29.762 0.058 0.000 1.439 115 H HN 0.612 nan 8.280 nan 0.000 0.479 116 N N 3.046 121.455 118.700 -0.485 0.000 2.398 116 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 116 N C 1.245 176.622 175.510 -0.223 0.000 1.122 116 N CA 0.524 53.432 53.050 -0.237 0.000 0.866 116 N CB 0.238 38.617 38.487 -0.179 0.000 0.970 116 N HN 0.867 nan 8.380 nan 0.000 0.462 117 G N 0.109 108.533 108.800 -0.626 0.000 2.179 117 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 117 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 117 G C 0.561 175.269 174.900 -0.320 0.000 0.977 117 G CA 0.325 45.265 45.100 -0.266 0.000 0.641 117 G HN 0.479 nan 8.290 nan 0.000 0.533 118 N N 0.325 118.731 118.700 -0.491 0.000 2.230 118 N HA 0.210 4.950 4.740 -0.000 0.000 0.202 118 N C 0.650 176.017 175.510 -0.239 0.000 1.119 118 N CA 0.947 53.685 53.050 -0.521 0.000 0.851 118 N CB 0.771 38.587 38.487 -1.118 0.000 0.990 118 N HN 0.805 nan 8.380 nan 0.000 0.497 119 S N -0.552 115.100 115.700 -0.079 0.000 2.595 119 S HA 0.384 4.854 4.470 -0.000 0.000 0.281 119 S C -0.997 173.703 174.600 0.166 0.000 1.117 119 S CA -0.932 57.307 58.200 0.065 0.000 0.873 119 S CB 2.132 65.397 63.200 0.109 0.000 1.108 119 S HN -0.169 nan 8.310 nan 0.000 0.477 120 D N 3.118 123.569 120.400 0.085 0.000 2.488 120 D HA 0.281 4.921 4.640 -0.000 0.000 0.238 120 D C -2.021 174.271 176.300 -0.013 0.000 1.138 120 D CA -0.217 53.812 54.000 0.049 0.000 0.873 120 D CB 0.185 40.990 40.800 0.009 0.000 1.183 120 D HN 0.441 nan 8.370 nan 0.000 0.458 121 P HA 0.260 nan 4.420 nan 0.000 0.292 121 P C -0.274 177.115 177.300 0.148 0.000 1.287 121 P CA -0.518 62.599 63.100 0.028 0.000 0.800 121 P CB 1.270 32.957 31.700 -0.021 0.000 0.945 122 R N 1.163 121.715 120.500 0.087 0.000 2.549 122 R HA 0.711 5.051 4.340 -0.000 0.000 0.267 122 R C 0.884 177.210 176.300 0.044 0.000 1.045 122 R CA -0.391 55.744 56.100 0.058 0.000 1.115 122 R CB 1.027 31.316 30.300 -0.017 0.000 1.121 122 R HN 0.719 nan 8.270 nan 0.000 0.543 123 G N 1.138 109.954 108.800 0.027 0.000 3.326 123 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.138 123 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.138 123 G C -0.987 173.929 174.900 0.027 0.000 1.172 123 G CA -0.510 44.614 45.100 0.041 0.000 1.485 123 G HN 0.459 nan 8.290 nan 0.000 0.725 124 F N 2.997 122.908 119.950 -0.066 0.000 2.595 124 F HA 0.483 5.010 4.527 0.000 0.000 0.359 124 F C 1.212 176.933 175.800 -0.132 0.000 1.147 124 F CA 1.223 59.167 58.000 -0.093 0.000 1.341 124 F CB 1.536 40.491 39.000 -0.074 0.000 1.104 124 F HN 0.386 nan 8.300 nan 0.000 0.603 125 G N 3.221 111.373 108.800 -1.079 0.000 2.865 125 G HA2 0.183 4.143 3.960 -0.000 0.000 0.204 125 G HA3 0.183 4.143 3.960 -0.000 0.000 0.204 125 G C -0.288 174.042 174.900 -0.950 0.000 1.140 125 G CA 0.593 45.179 45.100 -0.858 0.000 0.842 125 G HN 0.930 nan 8.290 nan 0.000 0.631 126 H N -0.984 117.422 119.070 -1.106 0.000 2.950 126 H HA 0.404 4.960 4.556 0.000 0.000 0.307 126 H C -1.226 174.050 175.328 -0.085 0.000 1.403 126 H CA -0.868 54.957 56.048 -0.372 0.000 1.145 126 H CB 0.612 30.484 29.762 0.183 0.000 1.844 126 H HN 0.314 nan 8.280 nan 0.000 0.515 127 I N -0.692 120.110 120.570 0.387 0.000 2.947 127 I HA 0.871 5.041 4.170 -0.000 0.000 0.314 127 I C 0.051 176.376 176.117 0.346 0.000 1.028 127 I CA -1.049 60.445 61.300 0.324 0.000 1.077 127 I CB 2.132 40.308 38.000 0.293 0.000 1.274 127 I HN 0.719 nan 8.210 nan 0.000 0.485 128 G N 3.782 112.733 108.800 0.252 0.000 2.701 128 G HA2 0.642 4.602 3.960 -0.000 0.000 0.300 128 G HA3 0.642 4.602 3.960 -0.000 0.000 0.300 128 G C -1.135 173.846 174.900 0.135 0.000 1.410 128 G CA -0.504 44.699 45.100 0.172 0.000 1.014 128 G HN 0.416 nan 8.290 nan 0.000 0.509 129 I N 1.598 122.227 120.570 0.098 0.000 2.378 129 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 129 I C 0.600 176.733 176.117 0.027 0.000 0.992 129 I CA -1.206 60.155 61.300 0.102 0.000 1.154 129 I CB 1.266 39.354 38.000 0.148 0.000 1.315 129 I HN 0.569 nan 8.210 nan 0.000 0.448 130 A N 7.012 129.832 122.820 -0.000 0.000 2.320 130 A HA 0.679 4.999 4.320 -0.000 0.000 0.287 130 A C -0.065 177.485 177.584 -0.057 0.000 1.181 130 A CA -0.374 51.647 52.037 -0.026 0.000 0.831 130 A CB 0.732 19.720 19.000 -0.021 0.000 1.102 130 A HN 0.683 nan 8.150 nan 0.000 0.513 131 V N 0.413 120.298 119.914 -0.048 0.000 3.040 131 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 131 V C -2.317 173.748 176.094 -0.047 0.000 1.115 131 V CA -1.755 60.510 62.300 -0.059 0.000 0.998 131 V CB 1.759 33.553 31.823 -0.048 0.000 1.042 131 V HN 0.574 nan 8.190 nan 0.000 0.433 132 P HA 0.108 nan 4.420 nan 0.000 0.222 132 P C -0.152 177.139 177.300 -0.015 0.000 1.153 132 P CA 1.224 64.306 63.100 -0.029 0.000 0.798 132 P CB 0.228 31.909 31.700 -0.031 0.000 0.796 133 D N -0.971 119.415 120.400 -0.023 0.000 2.365 133 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 133 D C 0.927 177.210 176.300 -0.028 0.000 1.368 133 D CA -0.455 53.549 54.000 0.007 0.000 1.001 133 D CB 1.389 42.201 40.800 0.019 0.000 1.364 133 D HN -0.370 nan 8.370 nan 0.000 0.577 134 V N 3.731 123.611 119.914 -0.057 0.000 2.343 134 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 134 V C 1.697 177.664 176.094 -0.212 0.000 1.051 134 V CA 1.562 63.758 62.300 -0.173 0.000 1.036 134 V CB -0.770 30.880 31.823 -0.289 0.000 0.654 134 V HN 0.578 nan 8.190 nan 0.000 0.451 135 Y N 1.477 121.760 120.300 -0.029 0.000 2.145 135 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 135 Y C 2.946 178.811 175.900 -0.060 0.000 1.145 135 Y CA 1.862 59.942 58.100 -0.033 0.000 1.148 135 Y CB -0.835 37.607 38.460 -0.030 0.000 0.981 135 Y HN 0.402 nan 8.280 nan 0.000 0.507 136 S N -0.251 115.489 115.700 0.066 0.000 2.406 136 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 136 S C 2.214 176.727 174.600 -0.145 0.000 1.020 136 S CA 0.632 58.817 58.200 -0.024 0.000 0.965 136 S CB -0.804 62.381 63.200 -0.024 0.000 0.798 136 S HN 0.355 nan 8.310 nan 0.000 0.488 137 A N 0.914 123.600 122.820 -0.224 0.000 1.902 137 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 137 A C 2.445 179.546 177.584 -0.804 0.000 1.181 137 A CA 1.543 53.264 52.037 -0.526 0.000 0.623 137 A CB -1.470 17.268 19.000 -0.437 0.000 0.818 137 A HN 0.704 nan 8.150 nan 0.000 0.443 138 C N -0.964 118.158 119.300 -0.297 0.000 2.446 138 C HA 0.037 4.497 4.460 -0.000 0.000 0.279 138 C C 2.613 177.674 174.990 0.119 0.000 1.366 138 C CA 1.069 60.150 59.018 0.105 0.000 1.763 138 C CB -0.980 26.921 27.740 0.268 0.000 1.929 138 C HN 0.737 nan 8.230 nan 0.000 0.509 139 K N 1.252 121.649 120.400 -0.005 0.000 2.057 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 139 K C 2.359 178.968 176.600 0.016 0.000 1.049 139 K CA 1.274 57.571 56.287 0.016 0.000 0.931 139 K CB -0.240 32.261 32.500 0.002 0.000 0.714 139 K HN 0.426 nan 8.250 nan 0.000 0.440 140 R N -0.467 119.986 120.500 -0.078 0.000 2.075 140 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 140 R C 1.941 178.291 176.300 0.083 0.000 1.126 140 R CA 1.449 57.514 56.100 -0.057 0.000 0.963 140 R CB -0.234 29.967 30.300 -0.165 0.000 0.858 140 R HN 0.134 nan 8.270 nan 0.000 0.435 141 F N 1.605 121.616 119.950 0.102 0.000 2.134 141 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 141 F C 2.130 178.053 175.800 0.205 0.000 1.097 141 F CA 1.239 59.303 58.000 0.106 0.000 1.264 141 F CB -0.767 38.272 39.000 0.064 0.000 1.001 141 F HN 0.141 nan 8.300 nan 0.000 0.479 142 E N 0.064 120.541 120.200 0.461 0.000 2.077 142 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 142 E C 1.993 178.704 176.600 0.185 0.000 0.989 142 E CA 1.389 57.982 56.400 0.322 0.000 0.800 142 E CB -0.307 29.484 29.700 0.151 0.000 0.746 142 E HN 0.514 nan 8.360 nan 0.000 0.452 143 E N 0.606 120.889 120.200 0.139 0.000 2.153 143 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 143 E C 1.764 178.421 176.600 0.096 0.000 0.988 143 E CA 0.684 57.139 56.400 0.091 0.000 0.811 143 E CB 0.001 29.737 29.700 0.061 0.000 0.746 143 E HN 0.255 nan 8.360 nan 0.000 0.466 144 L N -0.399 120.901 121.223 0.128 0.000 2.591 144 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 144 L C 1.204 178.139 176.870 0.108 0.000 1.133 144 L CA 0.229 55.134 54.840 0.109 0.000 0.880 144 L CB -0.033 42.097 42.059 0.118 0.000 1.033 144 L HN 0.261 nan 8.230 nan 0.000 0.450 145 G N 0.448 109.325 108.800 0.129 0.000 2.147 145 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 145 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 145 G C 0.243 175.211 174.900 0.113 0.000 1.005 145 G CA 0.053 45.221 45.100 0.114 0.000 0.713 145 G HN 0.112 nan 8.290 nan 0.000 0.515 146 V N 0.315 120.309 119.914 0.134 0.000 2.740 146 V HA 0.302 4.422 4.120 -0.000 0.000 0.303 146 V C 0.824 176.935 176.094 0.027 0.000 1.054 146 V CA -0.019 62.297 62.300 0.028 0.000 1.106 146 V CB 1.213 32.960 31.823 -0.126 0.000 0.957 146 V HN 0.271 nan 8.190 nan 0.000 0.486 147 K N 4.226 124.587 120.400 -0.065 0.000 2.297 147 K HA 0.454 4.774 4.320 -0.000 0.000 0.286 147 K C -0.813 175.712 176.600 -0.125 0.000 1.053 147 K CA 0.082 56.353 56.287 -0.027 0.000 0.940 147 K CB 0.180 32.641 32.500 -0.065 0.000 1.019 147 K HN 0.361 nan 8.250 nan 0.000 0.475 148 F N 1.347 121.259 119.950 -0.064 0.000 2.450 148 F HA 0.211 4.738 4.527 0.000 0.000 0.332 148 F C 1.499 177.206 175.800 -0.154 0.000 1.093 148 F CA -0.663 57.284 58.000 -0.087 0.000 1.003 148 F CB 1.363 40.338 39.000 -0.040 0.000 1.151 148 F HN 0.199 nan 8.300 nan 0.000 0.474 149 V N 1.045 120.911 119.914 -0.080 0.000 2.575 149 V HA 0.060 4.180 4.120 -0.000 0.000 0.242 149 V C 0.211 176.223 176.094 -0.137 0.000 1.045 149 V CA 0.883 63.004 62.300 -0.298 0.000 1.065 149 V CB 0.022 31.318 31.823 -0.880 0.000 0.717 149 V HN 0.590 nan 8.190 nan 0.000 0.467 150 K N 1.076 121.497 120.400 0.035 0.000 2.565 150 K HA 0.336 4.656 4.320 -0.000 0.000 0.249 150 K C -0.866 175.856 176.600 0.202 0.000 0.958 150 K CA -0.536 55.807 56.287 0.094 0.000 0.806 150 K CB 1.665 34.233 32.500 0.113 0.000 1.194 150 K HN 0.092 nan 8.250 nan 0.000 0.434 151 K N 3.512 123.939 120.400 0.046 0.000 2.138 151 K HA 0.159 4.479 4.320 -0.000 0.000 0.251 151 K C -1.899 174.688 176.600 -0.020 0.000 1.015 151 K CA -1.971 54.266 56.287 -0.082 0.000 0.917 151 K CB 0.720 33.030 32.500 -0.318 0.000 1.021 151 K HN 0.279 nan 8.250 nan 0.000 0.485 152 P HA -0.201 nan 4.420 nan 0.000 0.218 152 P C -0.055 177.225 177.300 -0.034 0.000 1.154 152 P CA 1.570 64.582 63.100 -0.148 0.000 0.872 152 P CB 0.221 31.659 31.700 -0.437 0.000 0.790 153 D N -1.818 118.605 120.400 0.038 0.000 2.424 153 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 153 D C -0.254 176.067 176.300 0.036 0.000 1.150 153 D CA 0.126 54.171 54.000 0.075 0.000 0.831 153 D CB -0.296 40.578 40.800 0.125 0.000 0.981 153 D HN 0.145 nan 8.370 nan 0.000 0.500 154 D N 0.408 120.817 120.400 0.015 0.000 2.345 154 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 154 D C 1.445 177.758 176.300 0.021 0.000 1.108 154 D CA 0.351 54.355 54.000 0.008 0.000 0.894 154 D CB 1.103 41.899 40.800 -0.006 0.000 1.203 154 D HN 0.159 nan 8.370 nan 0.000 0.430 155 G N 1.806 110.615 108.800 0.016 0.000 2.645 155 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.246 155 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.246 155 G C 0.899 175.817 174.900 0.030 0.000 1.322 155 G CA 0.416 45.528 45.100 0.021 0.000 0.898 155 G HN 0.575 nan 8.290 nan 0.000 0.573 156 K N -0.477 119.943 120.400 0.033 0.000 2.001 156 K HA 0.095 4.415 4.320 -0.000 0.000 0.208 156 K C 1.529 178.156 176.600 0.045 0.000 1.048 156 K CA 1.361 57.670 56.287 0.036 0.000 0.932 156 K CB -0.167 32.355 32.500 0.036 0.000 0.715 156 K HN 0.494 nan 8.250 nan 0.000 0.437 157 M N 3.156 122.790 119.600 0.057 0.000 2.135 157 M HA 0.122 4.602 4.480 -0.000 0.000 0.345 157 M C -0.704 175.632 176.300 0.060 0.000 1.340 157 M CA -0.232 55.106 55.300 0.063 0.000 1.162 157 M CB 1.280 33.928 32.600 0.079 0.000 1.570 157 M HN -0.087 nan 8.290 nan 0.000 0.454 158 K N 1.801 122.238 120.400 0.062 0.000 2.218 158 K HA 0.411 4.731 4.320 -0.000 0.000 0.276 158 K C 0.979 177.625 176.600 0.076 0.000 1.022 158 K CA 0.047 56.381 56.287 0.079 0.000 0.946 158 K CB 1.029 33.588 32.500 0.099 0.000 1.000 158 K HN 0.970 nan 8.250 nan 0.000 0.468 159 G N 0.917 109.741 108.800 0.040 0.000 2.132 159 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.228 159 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.228 159 G C -0.599 174.210 174.900 -0.151 0.000 1.000 159 G CA 0.067 45.116 45.100 -0.085 0.000 0.693 159 G HN 0.446 nan 8.290 nan 0.000 0.515 160 L N 0.144 121.303 121.223 -0.106 0.000 2.436 160 L HA 0.941 5.281 4.340 -0.000 0.000 0.268 160 L C -0.152 176.671 176.870 -0.079 0.000 0.974 160 L CA -0.124 54.657 54.840 -0.098 0.000 0.826 160 L CB 1.842 43.889 42.059 -0.021 0.000 1.291 160 L HN 1.003 nan 8.230 nan 0.000 0.406 161 A N 3.550 126.283 122.820 -0.146 0.000 2.430 161 A HA 0.899 5.219 4.320 -0.000 0.000 0.300 161 A C -1.727 175.711 177.584 -0.244 0.000 1.124 161 A CA -0.403 51.619 52.037 -0.025 0.000 0.766 161 A CB 1.165 20.242 19.000 0.127 0.000 1.328 161 A HN 0.524 nan 8.150 nan 0.000 0.424 162 F N 0.671 120.596 119.950 -0.042 0.000 2.562 162 F HA 0.542 5.069 4.527 -0.000 0.000 0.319 162 F C 0.207 175.856 175.800 -0.252 0.000 1.154 162 F CA -0.430 57.465 58.000 -0.175 0.000 0.931 162 F CB 1.871 40.671 39.000 -0.333 0.000 1.198 162 F HN 0.664 nan 8.300 nan 0.000 0.444 163 I N -0.347 120.114 120.570 -0.181 0.000 3.100 163 I HA 0.725 4.895 4.170 -0.000 0.000 0.312 163 I C -1.174 174.812 176.117 -0.218 0.000 1.063 163 I CA -0.985 60.087 61.300 -0.380 0.000 1.031 163 I CB 2.092 39.707 38.000 -0.641 0.000 1.243 163 I HN 0.474 nan 8.210 nan 0.000 0.483 164 Q N 1.309 120.957 119.800 -0.253 0.000 2.394 164 Q HA 0.291 4.631 4.340 -0.000 0.000 0.273 164 Q C -1.410 174.332 176.000 -0.430 0.000 1.089 164 Q CA -0.890 54.803 55.803 -0.182 0.000 0.812 164 Q CB 2.415 31.068 28.738 -0.141 0.000 1.353 164 Q HN 0.764 nan 8.270 nan 0.000 0.438 165 D N 0.970 121.070 120.400 -0.501 0.000 2.478 165 D HA 0.167 4.807 4.640 -0.000 0.000 0.269 165 D C -1.903 173.998 176.300 -0.665 0.000 1.232 165 D CA -1.723 51.572 54.000 -1.175 0.000 1.059 165 D CB 0.098 40.435 40.800 -0.771 0.000 1.104 165 D HN 0.136 nan 8.370 nan 0.000 0.566 166 P HA -0.047 nan 4.420 nan 0.000 0.220 166 P C 0.442 177.653 177.300 -0.148 0.000 1.148 166 P CA 1.115 64.052 63.100 -0.271 0.000 0.803 166 P CB 0.143 31.739 31.700 -0.174 0.000 0.782 167 D N -1.953 118.381 120.400 -0.110 0.000 2.340 167 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 167 D C 1.377 177.528 176.300 -0.248 0.000 1.039 167 D CA 0.924 54.840 54.000 -0.139 0.000 0.866 167 D CB 0.111 40.831 40.800 -0.134 0.000 0.913 167 D HN 0.163 nan 8.370 nan 0.000 0.523 168 G N 0.932 109.628 108.800 -0.173 0.000 2.175 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 168 G C 0.019 174.955 174.900 0.058 0.000 0.982 168 G CA -0.371 44.683 45.100 -0.076 0.000 0.641 168 G HN 0.230 nan 8.290 nan 0.000 0.527 169 Y N -0.148 120.242 120.300 0.150 0.000 2.610 169 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 169 Y C 0.845 176.978 175.900 0.389 0.000 1.201 169 Y CA -0.575 57.689 58.100 0.274 0.000 1.465 169 Y CB 0.302 38.915 38.460 0.254 0.000 1.283 169 Y HN 0.198 nan 8.280 nan 0.000 0.563 170 W N 4.497 125.975 121.300 0.296 0.000 2.272 170 W HA 0.491 5.151 4.660 0.000 0.000 0.318 170 W C -0.546 176.149 176.519 0.294 0.000 1.255 170 W CA -1.182 56.302 57.345 0.231 0.000 1.200 170 W CB 0.184 29.763 29.460 0.199 0.000 1.170 170 W HN 0.231 nan 8.180 nan 0.000 0.549 171 I N 2.367 123.181 120.570 0.406 0.000 2.468 171 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 171 I C 0.099 176.236 176.117 0.034 0.000 1.038 171 I CA -1.020 60.439 61.300 0.265 0.000 1.083 171 I CB 1.561 39.683 38.000 0.204 0.000 1.223 171 I HN 0.330 nan 8.210 nan 0.000 0.443 172 E N 6.274 126.408 120.200 -0.110 0.000 2.373 172 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 172 E C -0.943 175.455 176.600 -0.338 0.000 1.032 172 E CA -0.329 55.655 56.400 -0.693 0.000 0.889 172 E CB 0.925 30.233 29.700 -0.652 0.000 0.984 172 E HN 0.349 nan 8.360 nan 0.000 0.425 173 I N 6.618 126.965 120.570 -0.372 0.000 2.420 173 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 173 I C -0.531 175.489 176.117 -0.162 0.000 1.019 173 I CA -0.514 60.706 61.300 -0.134 0.000 1.130 173 I CB 0.341 38.348 38.000 0.012 0.000 1.262 173 I HN 0.431 nan 8.210 nan 0.000 0.454 174 L N 4.208 125.364 121.223 -0.112 0.000 2.354 174 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 174 L C -0.489 176.349 176.870 -0.055 0.000 1.008 174 L CA -0.582 54.201 54.840 -0.095 0.000 0.819 174 L CB 2.101 44.110 42.059 -0.082 0.000 1.339 174 L HN 0.294 nan 8.230 nan 0.000 0.420 175 N N 1.707 120.381 118.700 -0.044 0.000 2.476 175 N HA 0.477 5.217 4.740 -0.000 0.000 0.257 175 N C -2.124 173.381 175.510 -0.008 0.000 0.970 175 N CA -2.393 50.643 53.050 -0.023 0.000 0.938 175 N CB 1.831 40.311 38.487 -0.011 0.000 1.144 175 N HN 0.413 nan 8.380 nan 0.000 0.500 176 P HA -0.085 nan 4.420 nan 0.000 0.217 176 P C 0.494 177.799 177.300 0.008 0.000 1.148 176 P CA 1.128 64.230 63.100 0.003 0.000 0.828 176 P CB 0.367 32.068 31.700 0.001 0.000 0.783 177 N N -0.946 117.759 118.700 0.008 0.000 2.515 177 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 177 N C 1.014 176.535 175.510 0.020 0.000 1.109 177 N CA 0.790 53.847 53.050 0.013 0.000 0.903 177 N CB -0.015 38.479 38.487 0.011 0.000 0.969 177 N HN 0.263 nan 8.380 nan 0.000 0.450 178 K N -0.251 120.163 120.400 0.022 0.000 2.374 178 K HA 0.282 4.602 4.320 -0.000 0.000 0.202 178 K C 1.235 177.853 176.600 0.029 0.000 1.040 178 K CA -0.124 56.182 56.287 0.032 0.000 1.085 178 K CB 0.478 33.008 32.500 0.049 0.000 0.873 178 K HN 0.062 nan 8.250 nan 0.000 0.539 179 M N 0.570 120.183 119.600 0.023 0.000 2.319 179 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 179 M C 2.129 178.446 176.300 0.029 0.000 1.068 179 M CA 0.967 56.282 55.300 0.025 0.000 1.118 179 M CB -0.895 31.719 32.600 0.023 0.000 1.395 179 M HN 0.062 nan 8.290 nan 0.000 0.435 180 A N 0.159 122.995 122.820 0.026 0.000 2.019 180 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 180 A C 2.109 179.709 177.584 0.026 0.000 1.164 180 A CA 1.828 53.880 52.037 0.025 0.000 0.644 180 A CB -0.967 18.046 19.000 0.021 0.000 0.805 180 A HN 0.518 nan 8.150 nan 0.000 0.449 181 T N 0.208 114.780 114.554 0.029 0.000 3.085 181 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 181 T C 1.209 175.929 174.700 0.034 0.000 1.127 181 T CA 0.612 62.730 62.100 0.030 0.000 1.103 181 T CB -0.261 68.628 68.868 0.034 0.000 0.921 181 T HN 0.389 nan 8.240 nan 0.000 0.510 182 L N 0.258 121.502 121.223 0.036 0.000 2.645 182 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 182 L C 0.810 177.702 176.870 0.036 0.000 1.150 182 L CA -0.562 54.302 54.840 0.040 0.000 0.911 182 L CB -0.817 41.269 42.059 0.046 0.000 1.077 182 L HN 0.221 nan 8.230 nan 0.000 0.438 183 M N 0.000 119.619 119.600 0.031 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 183 M CA 0.000 55.317 55.300 0.028 0.000 0.988 183 M CB 0.000 32.614 32.600 0.024 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411