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 1fro_1_A 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 0.000 174.905 174.900 0.009 0.000 0.946 8 G CA 0.000 45.105 45.100 0.008 0.000 0.502 9 G N -1.471 107.335 108.800 0.009 0.000 2.731 9 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 9 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 9 G C -0.004 174.902 174.900 0.009 0.000 1.395 9 G CA -0.148 44.958 45.100 0.010 0.000 0.870 9 G HN 1.211 nan 8.290 nan 0.000 0.591 10 L N 1.032 122.261 121.223 0.009 0.000 2.453 10 L HA 0.536 4.876 4.340 -0.000 0.000 0.261 10 L C 1.720 178.595 176.870 0.009 0.000 1.179 10 L CA -0.104 54.741 54.840 0.008 0.000 0.813 10 L CB 0.604 42.668 42.059 0.008 0.000 1.110 10 L HN 0.985 nan 8.230 nan 0.000 0.466 11 T N -3.620 110.939 114.554 0.008 0.000 2.881 11 T HA 0.152 4.502 4.350 -0.000 0.000 0.278 11 T C 0.606 175.311 174.700 0.008 0.000 0.982 11 T CA -0.817 61.288 62.100 0.008 0.000 0.989 11 T CB 1.320 70.192 68.868 0.007 0.000 1.058 11 T HN 0.471 nan 8.240 nan 0.000 0.529 12 D N 0.557 120.962 120.400 0.008 0.000 2.144 12 D HA -0.069 4.570 4.640 -0.000 0.000 0.199 12 D C 1.917 178.222 176.300 0.007 0.000 0.984 12 D CA 1.310 55.315 54.000 0.008 0.000 0.834 12 D CB -0.154 40.651 40.800 0.009 0.000 0.955 12 D HN 0.706 nan 8.370 nan 0.000 0.465 13 E N 0.894 121.098 120.200 0.006 0.000 2.072 13 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 13 E C 2.061 178.664 176.600 0.004 0.000 0.985 13 E CA 1.078 57.481 56.400 0.005 0.000 0.801 13 E CB -0.363 29.340 29.700 0.004 0.000 0.750 13 E HN 0.233 nan 8.360 nan 0.000 0.452 14 A N 1.079 123.902 122.820 0.005 0.000 1.933 14 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 14 A C 2.350 179.936 177.584 0.005 0.000 1.175 14 A CA 1.768 53.808 52.037 0.005 0.000 0.628 14 A CB -0.792 18.211 19.000 0.005 0.000 0.814 14 A HN 0.281 nan 8.150 nan 0.000 0.444 15 A N -0.095 122.729 122.820 0.006 0.000 1.873 15 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 15 A C 2.136 179.723 177.584 0.005 0.000 1.186 15 A CA 1.420 53.461 52.037 0.006 0.000 0.616 15 A CB -0.622 18.383 19.000 0.008 0.000 0.823 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 L N 0.683 121.909 121.223 0.005 0.000 2.131 16 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 16 L C 2.877 179.748 176.870 0.002 0.000 1.092 16 L CA 1.569 56.411 54.840 0.004 0.000 0.759 16 L CB -0.612 41.449 42.059 0.003 0.000 0.903 16 L HN 0.618 nan 8.230 nan 0.000 0.435 17 S N -1.555 114.147 115.700 0.002 0.000 2.474 17 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 17 S C 1.780 176.381 174.600 0.001 0.000 0.997 17 S CA 0.799 59.000 58.200 0.001 0.000 0.949 17 S CB -0.739 62.462 63.200 0.002 0.000 0.766 17 S HN 0.449 nan 8.310 nan 0.000 0.517 18 C N 1.088 120.389 119.300 0.002 0.000 2.673 18 C HA 0.420 4.879 4.460 -0.000 0.000 0.264 18 C C 1.184 176.175 174.990 0.001 0.000 1.304 18 C CA -1.110 57.909 59.018 0.002 0.000 1.727 18 C CB -1.567 26.175 27.740 0.003 0.000 1.932 18 C HN 0.594 nan 8.230 nan 0.000 0.563 19 C N 1.691 120.991 119.300 0.001 0.000 2.401 19 C HA 0.596 5.056 4.460 -0.000 0.000 0.365 19 C C 0.639 175.626 174.990 -0.004 0.000 1.250 19 C CA -0.006 59.011 59.018 -0.001 0.000 2.131 19 C CB 0.307 28.047 27.740 0.000 0.000 2.445 19 C HN 0.517 nan 8.230 nan 0.000 0.550 20 S N 1.158 116.854 115.700 -0.007 0.000 2.566 20 S HA 0.378 4.848 4.470 -0.000 0.000 0.298 20 S C -0.789 173.802 174.600 -0.016 0.000 1.083 20 S CA -0.574 57.620 58.200 -0.011 0.000 0.978 20 S CB 1.025 64.218 63.200 -0.012 0.000 1.073 20 S HN 0.715 nan 8.310 nan 0.000 0.491 21 D N 1.903 122.291 120.400 -0.019 0.000 2.382 21 D HA 0.300 4.939 4.640 -0.000 0.000 0.240 21 D C 0.191 176.469 176.300 -0.037 0.000 1.146 21 D CA 0.110 54.096 54.000 -0.024 0.000 0.897 21 D CB 0.753 41.539 40.800 -0.023 0.000 1.197 21 D HN 0.629 nan 8.370 nan 0.000 0.432 22 A N 2.113 124.905 122.820 -0.046 0.000 2.492 22 A HA -0.004 4.316 4.320 -0.000 0.000 0.254 22 A C 0.540 178.073 177.584 -0.086 0.000 1.091 22 A CA -0.178 51.816 52.037 -0.073 0.000 0.768 22 A CB 0.147 19.098 19.000 -0.081 0.000 1.028 22 A HN 0.484 nan 8.150 nan 0.000 0.498 23 D N 3.143 123.481 120.400 -0.104 0.000 2.414 23 D HA 0.089 4.728 4.640 -0.000 0.000 0.242 23 D C -1.485 174.737 176.300 -0.131 0.000 1.129 23 D CA -1.260 52.679 54.000 -0.101 0.000 0.885 23 D CB 1.082 41.822 40.800 -0.099 0.000 1.198 23 D HN 0.207 nan 8.370 nan 0.000 0.437 24 P HA -0.140 nan 4.420 nan 0.000 0.219 24 P C 1.254 178.478 177.300 -0.126 0.000 1.146 24 P CA 1.058 64.102 63.100 -0.095 0.000 0.808 24 P CB 0.086 31.751 31.700 -0.057 0.000 0.779 25 S N -1.752 113.865 115.700 -0.138 0.000 2.507 25 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 25 S C 1.574 175.961 174.600 -0.355 0.000 0.988 25 S CA 1.415 59.530 58.200 -0.142 0.000 0.944 25 S CB -1.606 61.548 63.200 -0.077 0.000 0.762 25 S HN 0.290 nan 8.310 nan 0.000 0.526 26 T N -1.839 112.372 114.554 -0.571 0.000 3.105 26 T HA 0.343 4.693 4.350 -0.000 0.000 0.253 26 T C 1.228 175.495 174.700 -0.721 0.000 1.047 26 T CA -0.162 61.162 62.100 -1.293 0.000 0.944 26 T CB 0.011 68.261 68.868 -1.031 0.000 1.016 26 T HN 0.390 nan 8.240 nan 0.000 0.544 27 K N 1.622 121.828 120.400 -0.324 0.000 2.089 27 K HA -0.182 4.137 4.320 -0.000 0.000 0.210 27 K C 0.799 177.379 176.600 -0.033 0.000 1.048 27 K CA 1.968 58.175 56.287 -0.133 0.000 0.926 27 K CB -0.127 32.329 32.500 -0.072 0.000 0.714 27 K HN 0.316 nan 8.250 nan 0.000 0.448 28 D N -0.176 120.260 120.400 0.060 0.000 2.424 28 D HA 0.044 4.683 4.640 -0.000 0.000 0.220 28 D C -0.389 176.084 176.300 0.289 0.000 1.150 28 D CA -0.085 54.002 54.000 0.145 0.000 0.831 28 D CB 0.127 40.995 40.800 0.114 0.000 0.981 28 D HN -0.012 nan 8.370 nan 0.000 0.500 29 F N 1.586 121.531 119.950 -0.008 0.000 2.496 29 F HA 0.266 4.793 4.527 -0.001 0.000 0.344 29 F C 0.720 176.512 175.800 -0.012 0.000 1.155 29 F CA -0.954 57.039 58.000 -0.010 0.000 1.302 29 F CB 0.275 39.270 39.000 -0.008 0.000 1.159 29 F HN -0.134 nan 8.300 nan 0.000 0.595 30 L N 1.489 122.789 121.223 0.129 0.000 2.472 30 L HA 0.589 4.929 4.340 -0.000 0.000 0.260 30 L C -1.438 175.447 176.870 0.024 0.000 0.963 30 L CA -1.097 53.782 54.840 0.064 0.000 0.829 30 L CB 1.473 43.549 42.059 0.028 0.000 1.348 30 L HN 0.284 nan 8.230 nan 0.000 0.408 31 L N 2.621 123.860 121.223 0.027 0.000 2.363 31 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 31 L C 1.241 178.110 176.870 -0.002 0.000 1.106 31 L CA 0.809 55.657 54.840 0.013 0.000 0.859 31 L CB 0.280 42.354 42.059 0.025 0.000 1.223 31 L HN 0.939 nan 8.230 nan 0.000 0.446 32 Q N 3.231 123.021 119.800 -0.017 0.000 2.250 32 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 32 Q C -0.220 175.783 176.000 0.004 0.000 0.941 32 Q CA 0.930 56.720 55.803 -0.022 0.000 0.872 32 Q CB 0.552 29.266 28.738 -0.040 0.000 0.965 32 Q HN 0.872 nan 8.270 nan 0.000 0.480 33 Q N -1.958 117.845 119.800 0.005 0.000 2.630 33 Q HA 0.508 4.848 4.340 -0.000 0.000 0.295 33 Q C -1.452 174.526 176.000 -0.036 0.000 0.944 33 Q CA -0.830 54.976 55.803 0.006 0.000 0.766 33 Q CB 1.344 30.115 28.738 0.055 0.000 1.471 33 Q HN -0.198 nan 8.270 nan 0.000 0.416 34 T N 1.951 116.459 114.554 -0.078 0.000 2.881 34 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 34 T C -1.025 173.542 174.700 -0.222 0.000 0.990 34 T CA -0.625 61.394 62.100 -0.134 0.000 0.976 34 T CB 1.232 70.037 68.868 -0.105 0.000 0.970 34 T HN 0.544 nan 8.240 nan 0.000 0.438 35 M N 5.126 124.565 119.600 -0.269 0.000 2.238 35 M HA 0.577 5.056 4.480 -0.000 0.000 0.350 35 M C -1.838 174.202 176.300 -0.433 0.000 1.138 35 M CA -0.797 54.311 55.300 -0.319 0.000 1.040 35 M CB 0.258 32.696 32.600 -0.269 0.000 1.639 35 M HN 0.600 nan 8.290 nan 0.000 0.451 36 L N 4.838 125.789 121.223 -0.454 0.000 2.408 36 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 36 L C -0.278 176.357 176.870 -0.391 0.000 0.986 36 L CA -0.812 53.681 54.840 -0.578 0.000 0.820 36 L CB 2.501 44.077 42.059 -0.805 0.000 1.303 36 L HN 0.686 nan 8.230 nan 0.000 0.411 37 R N 1.760 122.017 120.500 -0.405 0.000 2.308 37 R HA 0.521 4.860 4.340 -0.000 0.000 0.305 37 R C -0.705 175.419 176.300 -0.294 0.000 1.053 37 R CA -0.511 55.279 56.100 -0.517 0.000 0.957 37 R CB 1.563 31.192 30.300 -1.119 0.000 1.022 37 R HN 0.457 nan 8.270 nan 0.000 0.461 38 V N 0.154 120.080 119.914 0.020 0.000 2.540 38 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 38 V C 0.936 177.306 176.094 0.460 0.000 1.035 38 V CA -0.916 61.547 62.300 0.271 0.000 0.873 38 V CB 1.913 33.841 31.823 0.176 0.000 0.992 38 V HN 0.816 nan 8.190 nan 0.000 0.428 39 K N 2.015 122.688 120.400 0.454 0.000 2.025 39 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 39 K C 0.373 177.091 176.600 0.197 0.000 1.049 39 K CA 1.801 58.277 56.287 0.316 0.000 0.933 39 K CB 0.188 32.762 32.500 0.122 0.000 0.714 39 K HN 0.902 nan 8.250 nan 0.000 0.438 40 D N -0.424 120.019 120.400 0.072 0.000 2.469 40 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 40 D C -2.045 174.169 176.300 -0.144 0.000 1.173 40 D CA -2.350 51.612 54.000 -0.063 0.000 0.882 40 D CB 1.943 42.727 40.800 -0.028 0.000 1.129 40 D HN -0.029 nan 8.370 nan 0.000 0.549 41 P HA -0.118 nan 4.420 nan 0.000 0.222 41 P C 0.972 178.098 177.300 -0.290 0.000 1.147 41 P CA 0.710 63.572 63.100 -0.397 0.000 0.790 41 P CB 0.816 32.140 31.700 -0.627 0.000 0.780 42 K N 0.552 120.837 120.400 -0.192 0.000 2.025 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 42 K C 2.287 178.854 176.600 -0.056 0.000 1.049 42 K CA 1.324 57.547 56.287 -0.108 0.000 0.933 42 K CB -0.164 32.293 32.500 -0.072 0.000 0.714 42 K HN 0.141 nan 8.250 nan 0.000 0.438 43 K N 0.465 120.840 120.400 -0.042 0.000 2.057 43 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 43 K C 2.303 178.925 176.600 0.036 0.000 1.050 43 K CA 1.409 57.695 56.287 -0.003 0.000 0.935 43 K CB -0.012 32.480 32.500 -0.014 0.000 0.715 43 K HN -0.004 nan 8.250 nan 0.000 0.439 44 S N 1.618 117.337 115.700 0.032 0.000 2.368 44 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 44 S C 1.976 176.711 174.600 0.225 0.000 1.029 44 S CA 0.968 59.260 58.200 0.154 0.000 0.988 44 S CB -0.227 63.059 63.200 0.143 0.000 0.838 44 S HN 0.180 nan 8.310 nan 0.000 0.462 45 L N 1.213 122.465 121.223 0.047 0.000 2.083 45 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 45 L C 2.445 179.365 176.870 0.083 0.000 1.083 45 L CA 1.555 56.422 54.840 0.044 0.000 0.752 45 L CB -0.578 41.436 42.059 -0.074 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 D N -0.202 120.235 120.400 0.061 0.000 2.117 46 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 46 D C 2.039 178.368 176.300 0.049 0.000 0.987 46 D CA 1.182 55.212 54.000 0.049 0.000 0.829 46 D CB -0.059 40.765 40.800 0.041 0.000 0.961 46 D HN 0.207 nan 8.370 nan 0.000 0.460 47 F N -0.338 119.557 119.950 -0.093 0.000 2.075 47 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 47 F C 1.746 177.384 175.800 -0.270 0.000 1.113 47 F CA 1.435 59.305 58.000 -0.217 0.000 1.218 47 F CB -0.492 38.304 39.000 -0.339 0.000 0.984 47 F HN -0.003 nan 8.300 nan 0.000 0.472 48 Y N 0.464 120.845 120.300 0.135 0.000 2.352 48 Y HA -0.170 4.379 4.550 -0.000 0.000 0.292 48 Y C 2.776 178.630 175.900 -0.076 0.000 1.136 48 Y CA 1.724 59.832 58.100 0.012 0.000 1.227 48 Y CB -1.073 37.425 38.460 0.064 0.000 0.991 48 Y HN 0.254 nan 8.280 nan 0.000 0.545 49 T N -2.467 112.126 114.554 0.065 0.000 2.925 49 T HA -0.016 4.334 4.350 -0.000 0.000 0.245 49 T C 1.997 176.694 174.700 -0.005 0.000 1.025 49 T CA 0.701 62.821 62.100 0.034 0.000 1.149 49 T CB -0.302 68.596 68.868 0.050 0.000 0.866 49 T HN 0.162 nan 8.240 nan 0.000 0.437 50 R N 0.581 121.062 120.500 -0.033 0.000 2.057 50 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 50 R C 2.364 178.613 176.300 -0.084 0.000 1.136 50 R CA 1.363 57.440 56.100 -0.040 0.000 0.952 50 R CB -0.479 29.803 30.300 -0.030 0.000 0.848 50 R HN 0.332 nan 8.270 nan 0.000 0.430 51 V N 0.830 120.606 119.914 -0.230 0.000 2.302 51 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 51 V C 2.150 178.126 176.094 -0.196 0.000 1.036 51 V CA 1.403 63.516 62.300 -0.311 0.000 1.020 51 V CB -0.235 31.123 31.823 -0.775 0.000 0.657 51 V HN 0.323 nan 8.190 nan 0.000 0.453 52 L N 0.095 121.145 121.223 -0.288 0.000 2.529 52 L HA 0.321 4.661 4.340 -0.000 0.000 0.223 52 L C 1.695 178.677 176.870 0.187 0.000 1.113 52 L CA 0.879 55.706 54.840 -0.022 0.000 0.861 52 L CB -0.203 41.826 42.059 -0.050 0.000 1.012 52 L HN 0.599 nan 8.230 nan 0.000 0.461 53 G N 0.269 109.133 108.800 0.106 0.000 2.136 53 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 53 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 53 G C 0.269 175.253 174.900 0.139 0.000 0.989 53 G CA 0.025 45.230 45.100 0.176 0.000 0.682 53 G HN 0.197 nan 8.290 nan 0.000 0.522 54 M N 0.248 119.807 119.600 -0.069 0.000 2.197 54 M HA 0.485 4.965 4.480 -0.000 0.000 0.305 54 M C 0.439 176.708 176.300 -0.051 0.000 1.162 54 M CA 0.280 55.414 55.300 -0.278 0.000 1.099 54 M CB 0.942 33.327 32.600 -0.358 0.000 1.430 54 M HN 0.085 nan 8.290 nan 0.000 0.481 55 T N 2.000 116.537 114.554 -0.030 0.000 2.807 55 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 55 T C -0.883 173.867 174.700 0.084 0.000 0.993 55 T CA -0.674 61.461 62.100 0.058 0.000 0.970 55 T CB 1.293 70.224 68.868 0.104 0.000 0.950 55 T HN 0.420 nan 8.240 nan 0.000 0.441 56 L N 5.768 127.057 121.223 0.109 0.000 2.407 56 L HA 0.382 4.722 4.340 -0.000 0.000 0.282 56 L C 0.913 177.890 176.870 0.178 0.000 1.110 56 L CA 0.077 55.009 54.840 0.153 0.000 0.863 56 L CB -0.403 41.755 42.059 0.164 0.000 1.207 56 L HN 0.762 nan 8.230 nan 0.000 0.454 57 I N 1.129 121.829 120.570 0.216 0.000 3.783 57 I HA 0.367 4.537 4.170 -0.000 0.000 0.310 57 I C 0.136 176.393 176.117 0.233 0.000 1.274 57 I CA -0.031 61.426 61.300 0.261 0.000 1.294 57 I CB 0.140 38.339 38.000 0.332 0.000 1.051 57 I HN 0.655 nan 8.210 nan 0.000 0.435 58 Q N 1.924 121.867 119.800 0.239 0.000 2.574 58 Q HA 0.422 4.762 4.340 -0.000 0.000 0.265 58 Q C -1.625 174.537 176.000 0.269 0.000 0.975 58 Q CA -0.643 55.280 55.803 0.200 0.000 0.923 58 Q CB 1.629 30.411 28.738 0.072 0.000 1.518 58 Q HN 0.305 nan 8.270 nan 0.000 0.401 59 K N 2.288 122.773 120.400 0.142 0.000 2.443 59 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 59 K C -1.673 174.907 176.600 -0.033 0.000 0.933 59 K CA -0.529 55.764 56.287 0.010 0.000 0.792 59 K CB 1.339 33.829 32.500 -0.017 0.000 1.185 59 K HN 0.754 nan 8.250 nan 0.000 0.425 60 C N 2.481 121.730 119.300 -0.086 0.000 2.626 60 C HA 0.565 5.025 4.460 -0.000 0.000 0.310 60 C C -1.371 173.435 174.990 -0.307 0.000 1.191 60 C CA -0.883 58.025 59.018 -0.183 0.000 1.517 60 C CB 1.439 29.156 27.740 -0.037 0.000 2.102 60 C HN 0.820 nan 8.230 nan 0.000 0.479 61 D N 0.925 121.027 120.400 -0.497 0.000 2.481 61 D HA 0.484 5.124 4.640 -0.000 0.000 0.244 61 D C -1.340 174.485 176.300 -0.791 0.000 1.057 61 D CA -0.164 53.623 54.000 -0.355 0.000 0.848 61 D CB 1.920 42.719 40.800 -0.002 0.000 1.388 61 D HN 0.392 nan 8.370 nan 0.000 0.475 62 F N 1.794 121.419 119.950 -0.541 0.000 2.686 62 F HA 0.221 4.747 4.527 -0.000 0.000 0.365 62 F C -1.468 173.936 175.800 -0.661 0.000 1.196 62 F CA -1.559 56.053 58.000 -0.646 0.000 1.198 62 F CB 1.669 40.002 39.000 -1.111 0.000 1.454 62 F HN 0.094 nan 8.300 nan 0.000 0.539 63 P HA -0.220 nan 4.420 nan 0.000 0.216 63 P C 1.672 178.887 177.300 -0.142 0.000 1.150 63 P CA 1.571 64.602 63.100 -0.115 0.000 0.843 63 P CB 0.572 32.360 31.700 0.148 0.000 0.787 64 I N -0.865 119.650 120.570 -0.092 0.000 2.226 64 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 64 I C 2.476 178.542 176.117 -0.085 0.000 1.100 64 I CA 1.654 62.924 61.300 -0.050 0.000 1.374 64 I CB -1.366 36.625 38.000 -0.016 0.000 1.057 64 I HN 0.005 nan 8.210 nan 0.000 0.413 65 M N -0.348 119.169 119.600 -0.137 0.000 2.556 65 M HA 0.050 4.530 4.480 -0.000 0.000 0.245 65 M C 0.163 176.360 176.300 -0.171 0.000 1.128 65 M CA 0.335 55.593 55.300 -0.069 0.000 1.069 65 M CB 0.045 32.710 32.600 0.109 0.000 1.469 65 M HN 0.017 nan 8.290 nan 0.000 0.494 66 K N 0.990 121.056 120.400 -0.556 0.000 3.239 66 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 66 K C -1.099 174.769 176.600 -1.220 0.000 1.049 66 K CA 0.421 56.081 56.287 -1.045 0.000 0.769 66 K CB -2.157 30.157 32.500 -0.310 0.000 1.305 66 K HN 0.514 nan 8.250 nan 0.000 0.469 67 F N -3.090 116.075 119.950 -1.308 0.000 2.654 67 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 67 F C -0.690 174.984 175.800 -0.210 0.000 1.108 67 F CA -0.921 56.641 58.000 -0.731 0.000 0.957 67 F CB 1.612 40.412 39.000 -0.334 0.000 1.309 67 F HN -0.182 nan 8.300 nan 0.000 0.446 68 S N 2.310 118.198 115.700 0.314 0.000 2.566 68 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 68 S C -1.152 173.611 174.600 0.272 0.000 1.083 68 S CA -0.839 57.526 58.200 0.275 0.000 0.978 68 S CB 1.883 65.281 63.200 0.331 0.000 1.073 68 S HN 0.673 nan 8.310 nan 0.000 0.491 69 L N 2.319 123.573 121.223 0.052 0.000 2.362 69 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 69 L C -1.687 175.003 176.870 -0.300 0.000 0.998 69 L CA -0.698 54.129 54.840 -0.023 0.000 0.820 69 L CB 1.215 43.349 42.059 0.125 0.000 1.270 69 L HN 0.669 nan 8.230 nan 0.000 0.415 70 Y N 2.260 122.500 120.300 -0.099 0.000 2.331 70 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 70 Y C -0.535 175.243 175.900 -0.205 0.000 0.960 70 Y CA -0.446 57.636 58.100 -0.031 0.000 1.130 70 Y CB 1.525 39.989 38.460 0.006 0.000 1.164 70 Y HN 0.283 nan 8.280 nan 0.000 0.458 71 F N 4.455 124.479 119.950 0.124 0.000 2.404 71 F HA 0.563 5.090 4.527 -0.000 0.000 0.354 71 F C -0.586 175.234 175.800 0.033 0.000 1.122 71 F CA -0.662 57.366 58.000 0.047 0.000 1.080 71 F CB 0.799 39.816 39.000 0.028 0.000 1.131 71 F HN 0.220 nan 8.300 nan 0.000 0.471 72 L N 3.458 124.735 121.223 0.090 0.000 2.346 72 L HA 0.935 5.275 4.340 -0.000 0.000 0.274 72 L C -0.353 176.494 176.870 -0.038 0.000 1.007 72 L CA -0.474 54.370 54.840 0.006 0.000 0.818 72 L CB 1.969 43.966 42.059 -0.103 0.000 1.284 72 L HN 0.744 nan 8.230 nan 0.000 0.424 73 A N 1.074 123.855 122.820 -0.065 0.000 2.608 73 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 73 A C -1.861 175.660 177.584 -0.106 0.000 1.066 73 A CA -0.526 51.465 52.037 -0.077 0.000 0.676 73 A CB 0.690 19.682 19.000 -0.013 0.000 1.277 73 A HN 0.455 nan 8.150 nan 0.000 0.413 74 Y N 1.776 122.115 120.300 0.065 0.000 2.632 74 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 74 Y C 0.448 176.395 175.900 0.079 0.000 1.237 74 Y CA 0.457 58.602 58.100 0.075 0.000 1.595 74 Y CB 0.199 38.697 38.460 0.064 0.000 1.508 74 Y HN 0.487 nan 8.280 nan 0.000 0.480 75 E N 0.517 120.844 120.200 0.212 0.000 2.336 75 E HA 0.157 4.507 4.350 -0.000 0.000 0.267 75 E C -1.237 175.501 176.600 0.229 0.000 0.906 75 E CA -0.972 55.569 56.400 0.235 0.000 0.781 75 E CB 1.984 31.865 29.700 0.302 0.000 1.261 75 E HN 0.288 nan 8.360 nan 0.000 0.436 76 D N 1.245 121.778 120.400 0.221 0.000 2.312 76 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 76 D C 0.752 177.130 176.300 0.131 0.000 1.150 76 D CA 0.084 54.175 54.000 0.152 0.000 0.870 76 D CB 0.776 41.646 40.800 0.117 0.000 1.153 76 D HN 0.227 nan 8.370 nan 0.000 0.457 77 K N 2.538 122.995 120.400 0.094 0.000 2.218 77 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 77 K C 1.079 177.671 176.600 -0.012 0.000 1.046 77 K CA 0.908 57.227 56.287 0.054 0.000 0.933 77 K CB 0.090 32.617 32.500 0.046 0.000 0.728 77 K HN 0.407 nan 8.250 nan 0.000 0.454 78 N N 1.140 119.834 118.700 -0.009 0.000 2.512 78 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 78 N C 0.523 175.966 175.510 -0.112 0.000 1.073 78 N CA 0.957 53.978 53.050 -0.048 0.000 0.911 78 N CB 0.083 38.558 38.487 -0.019 0.000 0.964 78 N HN 0.194 nan 8.380 nan 0.000 0.447 79 D N 0.285 120.606 120.400 -0.132 0.000 2.354 79 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 79 D C 0.506 176.324 176.300 -0.804 0.000 1.015 79 D CA -0.005 53.833 54.000 -0.270 0.000 0.867 79 D CB 0.443 41.253 40.800 0.017 0.000 0.933 79 D HN 0.257 nan 8.370 nan 0.000 0.520 80 I N 2.663 122.810 120.570 -0.705 0.000 2.581 80 I HA 0.063 4.232 4.170 -0.000 0.000 0.285 80 I C -1.933 173.836 176.117 -0.580 0.000 1.129 80 I CA -1.500 59.281 61.300 -0.866 0.000 1.397 80 I CB 0.189 37.990 38.000 -0.330 0.000 1.399 80 I HN -0.314 nan 8.210 nan 0.000 0.537 81 P HA 0.039 nan 4.420 nan 0.000 0.267 81 P C 0.101 177.285 177.300 -0.193 0.000 1.200 81 P CA -0.042 62.857 63.100 -0.334 0.000 0.772 81 P CB 0.665 32.213 31.700 -0.253 0.000 0.855 82 K N 0.752 121.071 120.400 -0.135 0.000 2.137 82 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 82 K C 0.231 176.795 176.600 -0.062 0.000 1.052 82 K CA 0.737 56.971 56.287 -0.087 0.000 0.961 82 K CB 0.099 32.555 32.500 -0.072 0.000 0.741 82 K HN 0.562 nan 8.250 nan 0.000 0.452 83 E N 2.042 122.207 120.200 -0.058 0.000 2.290 83 E HA -0.025 4.325 4.350 -0.000 0.000 0.277 83 E C 0.518 177.100 176.600 -0.030 0.000 1.035 83 E CA -0.124 56.253 56.400 -0.038 0.000 0.873 83 E CB 1.306 30.986 29.700 -0.032 0.000 1.029 83 E HN 0.104 nan 8.360 nan 0.000 0.419 84 K N 3.443 123.829 120.400 -0.023 0.000 2.001 84 K HA -0.303 4.017 4.320 -0.000 0.000 0.223 84 K C 0.864 177.457 176.600 -0.011 0.000 1.055 84 K CA 2.370 58.646 56.287 -0.018 0.000 0.965 84 K CB -0.011 32.477 32.500 -0.020 0.000 0.730 84 K HN 0.411 nan 8.250 nan 0.000 0.449 85 D N -0.017 120.377 120.400 -0.010 0.000 2.221 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 85 D C 1.747 178.051 176.300 0.007 0.000 0.982 85 D CA 1.100 55.098 54.000 -0.004 0.000 0.857 85 D CB -0.022 40.775 40.800 -0.005 0.000 0.934 85 D HN 0.480 nan 8.370 nan 0.000 0.475 86 E N 0.275 120.478 120.200 0.005 0.000 2.230 86 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 86 E C 1.853 178.483 176.600 0.050 0.000 0.987 86 E CA 0.475 56.887 56.400 0.019 0.000 0.841 86 E CB 0.203 29.898 29.700 -0.008 0.000 0.783 86 E HN 0.091 nan 8.360 nan 0.000 0.481 87 K N 0.585 121.002 120.400 0.029 0.000 2.103 87 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 87 K C 2.033 178.706 176.600 0.121 0.000 1.052 87 K CA 0.831 57.160 56.287 0.070 0.000 0.945 87 K CB 0.008 32.518 32.500 0.015 0.000 0.722 87 K HN 0.131 nan 8.250 nan 0.000 0.443 88 I N 1.204 121.800 120.570 0.042 0.000 2.179 88 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 88 I C 2.453 178.561 176.117 -0.015 0.000 1.088 88 I CA 1.300 62.593 61.300 -0.013 0.000 1.357 88 I CB -0.326 37.659 38.000 -0.026 0.000 1.051 88 I HN 0.244 nan 8.210 nan 0.000 0.409 89 A N -0.375 122.462 122.820 0.030 0.000 2.015 89 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 89 A C 2.061 179.682 177.584 0.062 0.000 1.163 89 A CA 1.116 53.168 52.037 0.025 0.000 0.646 89 A CB -0.944 18.078 19.000 0.037 0.000 0.806 89 A HN 0.679 nan 8.150 nan 0.000 0.448 90 W N 0.490 121.750 121.300 -0.067 0.000 2.441 90 W HA 0.045 4.705 4.660 -0.000 0.000 0.302 90 W C 2.368 178.842 176.519 -0.075 0.000 1.191 90 W CA 1.738 59.050 57.345 -0.054 0.000 1.327 90 W CB -0.183 29.254 29.460 -0.038 0.000 1.128 90 W HN 0.297 nan 8.180 nan 0.000 0.522 91 A N 0.424 123.279 122.820 0.059 0.000 1.902 91 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 91 A C 1.952 179.311 177.584 -0.376 0.000 1.181 91 A CA 1.717 53.624 52.037 -0.216 0.000 0.623 91 A CB -1.075 17.866 19.000 -0.099 0.000 0.818 91 A HN 0.370 nan 8.150 nan 0.000 0.443 92 L N 0.510 121.546 121.223 -0.311 0.000 2.599 92 L HA 0.002 4.341 4.340 -0.000 0.000 0.230 92 L C 1.743 178.490 176.870 -0.205 0.000 1.141 92 L CA 0.817 55.485 54.840 -0.287 0.000 0.877 92 L CB 0.017 41.931 42.059 -0.242 0.000 1.009 92 L HN 0.557 nan 8.230 nan 0.000 0.447 93 S N -2.610 112.946 115.700 -0.239 0.000 2.603 93 S HA 0.231 4.701 4.470 -0.000 0.000 0.232 93 S C 0.746 175.191 174.600 -0.259 0.000 1.016 93 S CA -0.681 57.400 58.200 -0.197 0.000 0.976 93 S CB 0.306 63.421 63.200 -0.142 0.000 0.921 93 S HN 0.075 nan 8.310 nan 0.000 0.516 94 R N 3.261 123.539 120.500 -0.370 0.000 2.539 94 R HA 0.389 4.729 4.340 -0.000 0.000 0.275 94 R C 0.299 176.486 176.300 -0.188 0.000 1.077 94 R CA -0.130 55.749 56.100 -0.368 0.000 1.097 94 R CB 0.625 30.627 30.300 -0.497 0.000 1.018 94 R HN 0.675 nan 8.270 nan 0.000 0.483 95 K N -0.326 120.002 120.400 -0.120 0.000 2.106 95 K HA 0.624 4.944 4.320 -0.000 0.000 0.246 95 K C -0.201 176.386 176.600 -0.023 0.000 0.987 95 K CA -0.323 55.931 56.287 -0.055 0.000 0.904 95 K CB 1.223 33.707 32.500 -0.027 0.000 1.071 95 K HN 0.484 nan 8.250 nan 0.000 0.453 96 A N -0.112 122.711 122.820 0.005 0.000 2.876 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.287 96 A C 0.173 177.776 177.584 0.033 0.000 1.455 96 A CA 1.101 53.159 52.037 0.035 0.000 0.744 96 A CB -2.783 16.258 19.000 0.068 0.000 1.041 96 A HN 1.045 nan 8.150 nan 0.000 0.500 97 T N -2.390 112.174 114.554 0.017 0.000 2.952 97 T HA 0.767 5.117 4.350 -0.000 0.000 0.286 97 T C -0.301 174.394 174.700 -0.008 0.000 1.024 97 T CA -0.800 61.313 62.100 0.023 0.000 1.029 97 T CB 1.613 70.535 68.868 0.090 0.000 1.094 97 T HN 1.149 nan 8.240 nan 0.000 0.515 98 L N 1.469 122.655 121.223 -0.062 0.000 2.313 98 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 98 L C -0.088 176.648 176.870 -0.225 0.000 1.013 98 L CA -0.402 54.333 54.840 -0.175 0.000 0.816 98 L CB 1.409 43.290 42.059 -0.296 0.000 1.236 98 L HN 0.933 nan 8.230 nan 0.000 0.419 99 E N 5.380 125.396 120.200 -0.307 0.000 2.063 99 E HA 0.333 4.682 4.350 -0.000 0.000 0.265 99 E C -1.343 175.022 176.600 -0.391 0.000 0.919 99 E CA -0.482 55.597 56.400 -0.535 0.000 0.756 99 E CB 0.603 29.982 29.700 -0.535 0.000 1.120 99 E HN 0.561 nan 8.360 nan 0.000 0.414 100 L N 4.139 125.187 121.223 -0.291 0.000 2.281 100 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 100 L C 0.065 176.937 176.870 0.004 0.000 1.074 100 L CA -0.347 54.415 54.840 -0.131 0.000 0.817 100 L CB 1.238 43.268 42.059 -0.048 0.000 1.168 100 L HN 0.472 nan 8.230 nan 0.000 0.434 101 T N 2.161 116.696 114.554 -0.033 0.000 2.743 101 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 101 T C -0.323 174.502 174.700 0.207 0.000 0.972 101 T CA -0.246 61.879 62.100 0.042 0.000 0.967 101 T CB 0.252 69.029 68.868 -0.152 0.000 0.926 101 T HN 0.423 nan 8.240 nan 0.000 0.459 102 H N 4.705 123.948 119.070 0.289 0.000 2.581 102 H HA 0.261 4.817 4.556 -0.001 0.000 0.308 102 H C -0.597 174.964 175.328 0.389 0.000 1.040 102 H CA -0.896 55.376 56.048 0.372 0.000 1.231 102 H CB 0.483 30.566 29.762 0.536 0.000 1.396 102 H HN 0.412 nan 8.280 nan 0.000 0.467 103 N N 5.615 124.373 118.700 0.097 0.000 2.408 103 N HA -0.038 4.702 4.740 -0.000 0.000 0.257 103 N C -0.399 175.047 175.510 -0.106 0.000 1.064 103 N CA -0.318 52.732 53.050 -0.001 0.000 0.952 103 N CB 0.515 39.064 38.487 0.103 0.000 1.093 103 N HN 0.472 nan 8.380 nan 0.000 0.490 104 W N 1.428 122.528 121.300 -0.334 0.000 2.435 104 W HA 0.128 4.788 4.660 -0.001 0.000 0.337 104 W C 1.507 177.996 176.519 -0.050 0.000 1.300 104 W CA 0.248 57.437 57.345 -0.260 0.000 1.298 104 W CB -0.687 28.723 29.460 -0.083 0.000 1.217 104 W HN 0.819 nan 8.180 nan 0.000 0.565 105 G N 0.877 109.835 108.800 0.263 0.000 2.232 105 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.226 105 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.226 105 G C 1.153 176.152 174.900 0.166 0.000 0.996 105 G CA 0.702 45.916 45.100 0.190 0.000 0.626 105 G HN 0.657 nan 8.290 nan 0.000 0.509 106 T N -0.137 114.541 114.554 0.207 0.000 2.833 106 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 106 T C 1.863 176.636 174.700 0.122 0.000 1.054 106 T CA 2.029 64.215 62.100 0.142 0.000 1.135 106 T CB -0.317 68.656 68.868 0.177 0.000 0.869 106 T HN 0.501 nan 8.240 nan 0.000 0.466 107 E N 1.900 122.210 120.200 0.183 0.000 2.204 107 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 107 E C 1.836 178.473 176.600 0.062 0.000 0.990 107 E CA 1.329 57.791 56.400 0.104 0.000 0.821 107 E CB -0.342 29.414 29.700 0.093 0.000 0.750 107 E HN 0.583 nan 8.360 nan 0.000 0.477 108 D N 0.511 120.953 120.400 0.070 0.000 2.240 108 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 108 D C 0.183 176.499 176.300 0.027 0.000 0.963 108 D CA 0.565 54.591 54.000 0.043 0.000 0.863 108 D CB -0.202 40.626 40.800 0.048 0.000 0.973 108 D HN 0.068 nan 8.370 nan 0.000 0.501 109 D N 1.365 121.780 120.400 0.026 0.000 2.348 109 D HA -0.047 4.593 4.640 -0.000 0.000 0.259 109 D C 1.120 177.414 176.300 -0.011 0.000 1.296 109 D CA 0.085 54.087 54.000 0.005 0.000 0.931 109 D CB 1.169 41.967 40.800 -0.003 0.000 1.067 109 D HN -0.161 nan 8.370 nan 0.000 0.503 110 E N 1.866 122.061 120.200 -0.009 0.000 2.204 110 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 110 E C 1.647 178.232 176.600 -0.025 0.000 0.990 110 E CA 1.660 58.052 56.400 -0.014 0.000 0.821 110 E CB 0.060 29.755 29.700 -0.008 0.000 0.750 110 E HN 0.559 nan 8.360 nan 0.000 0.477 111 T N -2.167 112.370 114.554 -0.028 0.000 3.067 111 T HA 0.005 4.355 4.350 -0.000 0.000 0.257 111 T C 1.022 175.687 174.700 -0.058 0.000 1.105 111 T CA -0.181 61.897 62.100 -0.036 0.000 1.104 111 T CB 0.062 68.912 68.868 -0.029 0.000 0.925 111 T HN -0.016 nan 8.240 nan 0.000 0.498 112 Q N 2.431 122.186 119.800 -0.076 0.000 2.340 112 Q HA 0.433 4.772 4.340 -0.000 0.000 0.249 112 Q C -0.615 175.279 176.000 -0.177 0.000 0.957 112 Q CA 0.149 55.870 55.803 -0.137 0.000 0.882 112 Q CB 1.247 29.897 28.738 -0.146 0.000 1.235 112 Q HN 0.630 nan 8.270 nan 0.000 0.439 113 S N 2.309 117.851 115.700 -0.263 0.000 2.565 113 S HA 0.466 4.935 4.470 -0.000 0.000 0.274 113 S C -1.530 172.881 174.600 -0.316 0.000 1.144 113 S CA -0.835 57.211 58.200 -0.257 0.000 0.849 113 S CB 0.316 63.447 63.200 -0.114 0.000 1.103 113 S HN 0.422 nan 8.310 nan 0.000 0.455 114 Y N 1.365 121.647 120.300 -0.029 0.000 2.432 114 Y HA 0.493 5.043 4.550 -0.000 0.000 0.322 114 Y C 1.022 176.903 175.900 -0.032 0.000 1.246 114 Y CA -0.490 57.602 58.100 -0.013 0.000 1.268 114 Y CB 0.696 39.158 38.460 0.004 0.000 1.276 114 Y HN 0.839 nan 8.280 nan 0.000 0.499 115 H N 2.739 121.882 119.070 0.121 0.000 2.562 115 H HA 0.093 4.648 4.556 -0.000 0.000 0.314 115 H C 0.158 175.505 175.328 0.031 0.000 1.079 115 H CA -0.503 55.565 56.048 0.033 0.000 1.349 115 H CB 1.044 30.836 29.762 0.049 0.000 1.432 115 H HN 0.836 nan 8.280 nan 0.000 0.479 116 N N 3.451 121.888 118.700 -0.438 0.000 2.461 116 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 116 N C 1.296 176.668 175.510 -0.230 0.000 1.134 116 N CA 0.627 53.530 53.050 -0.245 0.000 0.878 116 N CB 0.162 38.498 38.487 -0.252 0.000 0.972 116 N HN 0.877 nan 8.380 nan 0.000 0.456 117 G N 0.151 108.581 108.800 -0.616 0.000 2.184 117 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.264 117 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.264 117 G C 0.507 175.204 174.900 -0.338 0.000 0.975 117 G CA 0.347 45.281 45.100 -0.276 0.000 0.642 117 G HN 0.499 nan 8.290 nan 0.000 0.536 118 N N 0.468 118.841 118.700 -0.545 0.000 2.235 118 N HA 0.226 4.966 4.740 -0.000 0.000 0.209 118 N C 0.525 175.860 175.510 -0.291 0.000 1.122 118 N CA 0.927 53.638 53.050 -0.565 0.000 0.845 118 N CB 0.729 38.491 38.487 -1.208 0.000 1.004 118 N HN 0.787 nan 8.380 nan 0.000 0.499 119 S N -1.114 114.512 115.700 -0.123 0.000 2.627 119 S HA 0.238 4.708 4.470 -0.000 0.000 0.283 119 S C -0.848 173.859 174.600 0.178 0.000 1.127 119 S CA -0.957 57.272 58.200 0.050 0.000 0.863 119 S CB 2.536 65.796 63.200 0.100 0.000 1.121 119 S HN -0.030 nan 8.310 nan 0.000 0.479 120 D N 2.730 123.186 120.400 0.094 0.000 2.487 120 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 120 D C -1.970 174.322 176.300 -0.014 0.000 1.154 120 D CA -0.181 53.848 54.000 0.048 0.000 0.876 120 D CB 0.600 41.407 40.800 0.011 0.000 1.161 120 D HN 0.395 nan 8.370 nan 0.000 0.478 121 P HA 0.257 nan 4.420 nan 0.000 0.293 121 P C -0.495 176.887 177.300 0.137 0.000 1.300 121 P CA -0.441 62.662 63.100 0.005 0.000 0.792 121 P CB 1.176 32.847 31.700 -0.048 0.000 0.925 122 R N 1.326 121.877 120.500 0.085 0.000 2.560 122 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 122 R C 1.026 177.354 176.300 0.047 0.000 1.074 122 R CA -0.114 56.022 56.100 0.059 0.000 1.140 122 R CB 0.892 31.183 30.300 -0.015 0.000 1.073 122 R HN 0.725 nan 8.270 nan 0.000 0.527 123 G N 1.327 110.146 108.800 0.031 0.000 3.326 123 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.138 123 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.138 123 G C -1.044 173.880 174.900 0.039 0.000 1.172 123 G CA -0.497 44.631 45.100 0.047 0.000 1.485 123 G HN 0.448 nan 8.290 nan 0.000 0.725 124 F N 3.079 122.992 119.950 -0.061 0.000 2.553 124 F HA 0.507 5.034 4.527 -0.000 0.000 0.356 124 F C 1.208 176.932 175.800 -0.127 0.000 1.142 124 F CA 1.085 59.032 58.000 -0.087 0.000 1.322 124 F CB 1.595 40.555 39.000 -0.067 0.000 1.126 124 F HN 0.373 nan 8.300 nan 0.000 0.599 125 G N 3.246 111.420 108.800 -1.043 0.000 2.865 125 G HA2 0.195 4.154 3.960 -0.000 0.000 0.204 125 G HA3 0.195 4.154 3.960 -0.000 0.000 0.204 125 G C -0.265 174.086 174.900 -0.916 0.000 1.140 125 G CA 0.630 45.223 45.100 -0.845 0.000 0.842 125 G HN 0.931 nan 8.290 nan 0.000 0.631 126 H N -1.085 117.352 119.070 -1.056 0.000 2.904 126 H HA 0.378 4.934 4.556 -0.000 0.000 0.290 126 H C -1.340 173.934 175.328 -0.091 0.000 1.437 126 H CA -0.816 55.004 56.048 -0.380 0.000 1.147 126 H CB 0.508 30.389 29.762 0.197 0.000 1.824 126 H HN 0.333 nan 8.280 nan 0.000 0.505 127 I N -0.729 120.064 120.570 0.372 0.000 2.863 127 I HA 0.876 5.046 4.170 -0.000 0.000 0.311 127 I C -0.020 176.298 176.117 0.335 0.000 1.026 127 I CA -1.052 60.440 61.300 0.319 0.000 1.077 127 I CB 2.259 40.437 38.000 0.295 0.000 1.262 127 I HN 0.727 nan 8.210 nan 0.000 0.461 128 G N 4.012 112.959 108.800 0.245 0.000 2.638 128 G HA2 0.661 4.621 3.960 -0.000 0.000 0.302 128 G HA3 0.661 4.621 3.960 -0.000 0.000 0.302 128 G C -1.160 173.818 174.900 0.131 0.000 1.365 128 G CA -0.525 44.673 45.100 0.164 0.000 0.987 128 G HN 0.428 nan 8.290 nan 0.000 0.495 129 I N 1.509 122.137 120.570 0.096 0.000 2.378 129 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 129 I C 0.525 176.660 176.117 0.030 0.000 0.992 129 I CA -1.036 60.324 61.300 0.100 0.000 1.154 129 I CB 1.431 39.524 38.000 0.155 0.000 1.315 129 I HN 0.578 nan 8.210 nan 0.000 0.448 130 A N 7.066 129.886 122.820 -0.000 0.000 2.289 130 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 130 A C -0.100 177.454 177.584 -0.049 0.000 1.208 130 A CA -0.384 51.638 52.037 -0.024 0.000 0.845 130 A CB 0.688 19.675 19.000 -0.022 0.000 1.125 130 A HN 0.625 nan 8.150 nan 0.000 0.517 131 V N 0.543 120.434 119.914 -0.039 0.000 3.001 131 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 131 V C -2.506 173.563 176.094 -0.042 0.000 1.099 131 V CA -1.912 60.359 62.300 -0.048 0.000 0.989 131 V CB 1.533 33.334 31.823 -0.036 0.000 1.040 131 V HN 0.539 nan 8.190 nan 0.000 0.434 132 P HA 0.084 nan 4.420 nan 0.000 0.219 132 P C -0.223 177.068 177.300 -0.014 0.000 1.150 132 P CA 1.369 64.453 63.100 -0.028 0.000 0.814 132 P CB 0.197 31.879 31.700 -0.030 0.000 0.787 133 D N -1.640 118.747 120.400 -0.023 0.000 2.478 133 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 133 D C 0.867 177.146 176.300 -0.034 0.000 1.364 133 D CA -0.404 53.598 54.000 0.004 0.000 0.987 133 D CB 1.373 42.181 40.800 0.014 0.000 1.328 133 D HN -0.351 nan 8.370 nan 0.000 0.584 134 V N 3.821 123.701 119.914 -0.057 0.000 2.343 134 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 134 V C 1.657 177.604 176.094 -0.246 0.000 1.051 134 V CA 1.558 63.748 62.300 -0.182 0.000 1.036 134 V CB -0.741 30.901 31.823 -0.301 0.000 0.654 134 V HN 0.591 nan 8.190 nan 0.000 0.451 135 Y N 1.427 121.702 120.300 -0.040 0.000 2.163 135 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 135 Y C 2.931 178.786 175.900 -0.075 0.000 1.136 135 Y CA 1.770 59.842 58.100 -0.046 0.000 1.147 135 Y CB -0.775 37.661 38.460 -0.040 0.000 0.987 135 Y HN 0.395 nan 8.280 nan 0.000 0.509 136 S N -0.245 115.486 115.700 0.051 0.000 2.387 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 136 S C 2.242 176.744 174.600 -0.164 0.000 1.026 136 S CA 0.645 58.823 58.200 -0.036 0.000 0.972 136 S CB -0.873 62.308 63.200 -0.032 0.000 0.814 136 S HN 0.354 nan 8.310 nan 0.000 0.477 137 A N 0.981 123.656 122.820 -0.242 0.000 1.902 137 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 137 A C 2.445 179.524 177.584 -0.842 0.000 1.181 137 A CA 1.588 53.296 52.037 -0.548 0.000 0.623 137 A CB -1.500 17.234 19.000 -0.443 0.000 0.818 137 A HN 0.700 nan 8.150 nan 0.000 0.443 138 C N -0.777 118.317 119.300 -0.342 0.000 2.446 138 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 138 C C 2.629 177.672 174.990 0.089 0.000 1.366 138 C CA 1.062 60.106 59.018 0.043 0.000 1.763 138 C CB -0.952 26.913 27.740 0.208 0.000 1.929 138 C HN 0.723 nan 8.230 nan 0.000 0.509 139 K N 1.310 121.690 120.400 -0.033 0.000 2.057 139 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 139 K C 2.354 178.959 176.600 0.008 0.000 1.049 139 K CA 1.341 57.627 56.287 -0.002 0.000 0.931 139 K CB -0.276 32.215 32.500 -0.014 0.000 0.714 139 K HN 0.451 nan 8.250 nan 0.000 0.440 140 R N -0.430 120.021 120.500 -0.082 0.000 2.075 140 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 140 R C 2.087 178.443 176.300 0.093 0.000 1.126 140 R CA 1.434 57.502 56.100 -0.052 0.000 0.963 140 R CB -0.281 29.928 30.300 -0.152 0.000 0.858 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 F N 1.700 121.704 119.950 0.090 0.000 2.126 141 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 141 F C 2.223 178.138 175.800 0.192 0.000 1.096 141 F CA 1.235 59.288 58.000 0.089 0.000 1.255 141 F CB -0.841 38.198 39.000 0.064 0.000 0.997 141 F HN 0.174 nan 8.300 nan 0.000 0.479 142 E N -0.006 120.473 120.200 0.465 0.000 2.051 142 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 142 E C 2.126 178.839 176.600 0.190 0.000 0.991 142 E CA 1.326 57.927 56.400 0.335 0.000 0.799 142 E CB -0.206 29.590 29.700 0.160 0.000 0.748 142 E HN 0.491 nan 8.360 nan 0.000 0.449 143 E N 0.445 120.728 120.200 0.137 0.000 2.085 143 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 143 E C 1.879 178.535 176.600 0.094 0.000 0.994 143 E CA 0.790 57.243 56.400 0.089 0.000 0.801 143 E CB -0.030 29.707 29.700 0.061 0.000 0.743 143 E HN 0.255 nan 8.360 nan 0.000 0.453 144 L N -0.259 121.036 121.223 0.120 0.000 2.610 144 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 144 L C 1.203 178.132 176.870 0.099 0.000 1.149 144 L CA 0.306 55.205 54.840 0.098 0.000 0.872 144 L CB -0.323 41.793 42.059 0.095 0.000 0.992 144 L HN 0.276 nan 8.230 nan 0.000 0.447 145 G N 0.590 109.465 108.800 0.124 0.000 2.176 145 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 145 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 145 G C 0.187 175.157 174.900 0.117 0.000 1.024 145 G CA 0.079 45.249 45.100 0.116 0.000 0.755 145 G HN 0.135 nan 8.290 nan 0.000 0.507 146 V N 0.931 120.924 119.914 0.132 0.000 2.715 146 V HA 0.292 4.412 4.120 -0.000 0.000 0.299 146 V C 0.839 176.943 176.094 0.017 0.000 1.054 146 V CA -0.362 61.962 62.300 0.039 0.000 1.077 146 V CB 1.347 33.097 31.823 -0.121 0.000 0.972 146 V HN 0.261 nan 8.190 nan 0.000 0.484 147 K N 3.837 124.208 120.400 -0.050 0.000 2.276 147 K HA 0.406 4.726 4.320 -0.000 0.000 0.283 147 K C -0.800 175.720 176.600 -0.133 0.000 1.044 147 K CA 0.085 56.364 56.287 -0.013 0.000 0.944 147 K CB 0.636 33.113 32.500 -0.038 0.000 1.012 147 K HN 0.389 nan 8.250 nan 0.000 0.472 148 F N 0.940 120.864 119.950 -0.043 0.000 2.450 148 F HA 0.155 4.682 4.527 -0.000 0.000 0.332 148 F C 1.520 177.237 175.800 -0.139 0.000 1.093 148 F CA -0.604 57.355 58.000 -0.068 0.000 1.003 148 F CB 1.382 40.365 39.000 -0.028 0.000 1.151 148 F HN 0.180 nan 8.300 nan 0.000 0.474 149 V N 1.176 121.041 119.914 -0.082 0.000 2.795 149 V HA 0.082 4.201 4.120 -0.000 0.000 0.243 149 V C 0.154 176.158 176.094 -0.151 0.000 1.069 149 V CA 0.773 62.889 62.300 -0.306 0.000 1.089 149 V CB 0.035 31.316 31.823 -0.905 0.000 0.756 149 V HN 0.608 nan 8.190 nan 0.000 0.471 150 K N 1.102 121.520 120.400 0.029 0.000 2.619 150 K HA 0.311 4.630 4.320 -0.000 0.000 0.251 150 K C -0.885 175.827 176.600 0.188 0.000 0.987 150 K CA -0.543 55.793 56.287 0.081 0.000 0.844 150 K CB 1.581 34.141 32.500 0.099 0.000 1.237 150 K HN 0.048 nan 8.250 nan 0.000 0.447 151 K N 3.660 124.092 120.400 0.054 0.000 2.168 151 K HA 0.142 4.462 4.320 -0.000 0.000 0.258 151 K C -1.944 174.641 176.600 -0.025 0.000 1.010 151 K CA -1.867 54.373 56.287 -0.078 0.000 0.929 151 K CB 0.838 33.174 32.500 -0.273 0.000 0.998 151 K HN 0.303 nan 8.250 nan 0.000 0.479 152 P HA -0.208 nan 4.420 nan 0.000 0.218 152 P C 0.036 177.321 177.300 -0.025 0.000 1.154 152 P CA 1.557 64.566 63.100 -0.152 0.000 0.872 152 P CB 0.221 31.639 31.700 -0.470 0.000 0.790 153 D N -1.429 118.997 120.400 0.044 0.000 2.388 153 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 153 D C -0.209 176.114 176.300 0.038 0.000 1.133 153 D CA 0.268 54.317 54.000 0.082 0.000 0.831 153 D CB -0.183 40.691 40.800 0.124 0.000 0.962 153 D HN 0.185 nan 8.370 nan 0.000 0.502 154 D N 0.266 120.677 120.400 0.019 0.000 2.210 154 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 154 D C 1.290 177.605 176.300 0.025 0.000 1.062 154 D CA 0.234 54.241 54.000 0.012 0.000 0.891 154 D CB 1.628 42.426 40.800 -0.002 0.000 1.186 154 D HN 0.153 nan 8.370 nan 0.000 0.432 155 G N 1.636 110.449 108.800 0.021 0.000 2.725 155 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 155 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 155 G C 0.767 175.686 174.900 0.033 0.000 1.357 155 G CA 0.182 45.298 45.100 0.026 0.000 0.866 155 G HN 0.539 nan 8.290 nan 0.000 0.548 156 K N -0.528 119.893 120.400 0.036 0.000 2.057 156 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 156 K C 1.532 178.159 176.600 0.045 0.000 1.050 156 K CA 1.167 57.477 56.287 0.037 0.000 0.935 156 K CB -0.158 32.364 32.500 0.036 0.000 0.715 156 K HN 0.497 nan 8.250 nan 0.000 0.439 157 M N 3.344 122.977 119.600 0.054 0.000 2.319 157 M HA 0.110 4.590 4.480 -0.000 0.000 0.343 157 M C -0.742 175.592 176.300 0.056 0.000 1.364 157 M CA -0.154 55.181 55.300 0.058 0.000 1.292 157 M CB 1.042 33.685 32.600 0.072 0.000 1.432 157 M HN -0.124 nan 8.290 nan 0.000 0.448 158 K N 1.513 121.950 120.400 0.062 0.000 2.185 158 K HA 0.457 4.776 4.320 -0.000 0.000 0.271 158 K C 1.033 177.684 176.600 0.084 0.000 1.013 158 K CA -0.007 56.331 56.287 0.084 0.000 0.943 158 K CB 1.041 33.607 32.500 0.110 0.000 0.998 158 K HN 0.920 nan 8.250 nan 0.000 0.468 159 G N 0.576 109.406 108.800 0.051 0.000 2.136 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 159 G C -0.531 174.283 174.900 -0.145 0.000 0.989 159 G CA 0.212 45.267 45.100 -0.075 0.000 0.682 159 G HN 0.445 nan 8.290 nan 0.000 0.522 160 L N 0.158 121.314 121.223 -0.111 0.000 2.410 160 L HA 0.934 5.274 4.340 -0.000 0.000 0.270 160 L C -0.123 176.686 176.870 -0.103 0.000 0.983 160 L CA -0.009 54.762 54.840 -0.115 0.000 0.822 160 L CB 1.863 43.888 42.059 -0.056 0.000 1.285 160 L HN 0.957 nan 8.230 nan 0.000 0.409 161 A N 3.560 126.285 122.820 -0.158 0.000 2.430 161 A HA 0.894 5.213 4.320 -0.000 0.000 0.300 161 A C -1.724 175.724 177.584 -0.225 0.000 1.124 161 A CA -0.413 51.600 52.037 -0.039 0.000 0.766 161 A CB 1.185 20.250 19.000 0.109 0.000 1.328 161 A HN 0.537 nan 8.150 nan 0.000 0.424 162 F N 0.465 120.379 119.950 -0.061 0.000 2.562 162 F HA 0.548 5.074 4.527 -0.000 0.000 0.319 162 F C 0.082 175.720 175.800 -0.271 0.000 1.154 162 F CA -0.378 57.500 58.000 -0.204 0.000 0.931 162 F CB 1.944 40.718 39.000 -0.377 0.000 1.198 162 F HN 0.659 nan 8.300 nan 0.000 0.444 163 I N -0.298 120.175 120.570 -0.160 0.000 3.023 163 I HA 0.692 4.861 4.170 -0.000 0.000 0.312 163 I C -1.185 174.815 176.117 -0.195 0.000 1.056 163 I CA -0.970 60.113 61.300 -0.361 0.000 1.033 163 I CB 2.109 39.753 38.000 -0.594 0.000 1.233 163 I HN 0.452 nan 8.210 nan 0.000 0.462 164 Q N 1.659 121.330 119.800 -0.214 0.000 2.345 164 Q HA 0.297 4.636 4.340 -0.000 0.000 0.268 164 Q C -1.399 174.396 176.000 -0.342 0.000 1.054 164 Q CA -0.899 54.823 55.803 -0.134 0.000 0.835 164 Q CB 2.394 31.070 28.738 -0.103 0.000 1.339 164 Q HN 0.762 nan 8.270 nan 0.000 0.447 165 D N 1.166 121.322 120.400 -0.407 0.000 2.451 165 D HA 0.171 4.811 4.640 -0.000 0.000 0.259 165 D C -1.969 173.934 176.300 -0.661 0.000 1.201 165 D CA -1.860 51.502 54.000 -1.062 0.000 1.028 165 D CB 0.244 40.682 40.800 -0.604 0.000 1.095 165 D HN 0.122 nan 8.370 nan 0.000 0.539 166 P HA -0.067 nan 4.420 nan 0.000 0.219 166 P C 0.074 177.283 177.300 -0.151 0.000 1.146 166 P CA 1.335 64.262 63.100 -0.288 0.000 0.808 166 P CB 0.118 31.706 31.700 -0.187 0.000 0.779 167 D N -2.631 117.704 120.400 -0.107 0.000 2.349 167 D HA 0.195 4.834 4.640 -0.000 0.000 0.215 167 D C 1.377 177.522 176.300 -0.258 0.000 1.016 167 D CA 0.840 54.763 54.000 -0.128 0.000 0.870 167 D CB -0.208 40.544 40.800 -0.079 0.000 0.917 167 D HN 0.082 nan 8.370 nan 0.000 0.524 168 G N -0.312 108.380 108.800 -0.180 0.000 2.176 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 168 G C -0.228 174.690 174.900 0.031 0.000 0.986 168 G CA -0.564 44.481 45.100 -0.093 0.000 0.643 168 G HN 0.231 nan 8.290 nan 0.000 0.522 169 Y N -0.097 120.294 120.300 0.151 0.000 2.511 169 Y HA 0.475 5.025 4.550 -0.000 0.000 0.332 169 Y C 0.816 176.953 175.900 0.395 0.000 1.177 169 Y CA -0.650 57.607 58.100 0.261 0.000 1.422 169 Y CB 0.350 38.967 38.460 0.261 0.000 1.271 169 Y HN 0.189 nan 8.280 nan 0.000 0.550 170 W N 4.309 125.777 121.300 0.280 0.000 2.261 170 W HA 0.512 5.171 4.660 -0.001 0.000 0.323 170 W C -0.546 176.143 176.519 0.284 0.000 1.243 170 W CA -1.233 56.245 57.345 0.223 0.000 1.210 170 W CB 0.228 29.801 29.460 0.188 0.000 1.149 170 W HN 0.229 nan 8.180 nan 0.000 0.562 171 I N 2.032 122.845 120.570 0.404 0.000 2.478 171 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 171 I C -0.123 176.006 176.117 0.020 0.000 1.042 171 I CA -1.037 60.413 61.300 0.249 0.000 1.067 171 I CB 1.865 39.974 38.000 0.182 0.000 1.233 171 I HN 0.316 nan 8.210 nan 0.000 0.431 172 E N 6.671 126.773 120.200 -0.163 0.000 2.289 172 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 172 E C -1.072 175.329 176.600 -0.332 0.000 1.032 172 E CA -0.555 55.423 56.400 -0.704 0.000 0.854 172 E CB 1.019 30.249 29.700 -0.784 0.000 1.046 172 E HN 0.351 nan 8.360 nan 0.000 0.409 173 I N 6.744 127.108 120.570 -0.344 0.000 2.355 173 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 173 I C -0.337 175.686 176.117 -0.157 0.000 0.999 173 I CA -0.639 60.587 61.300 -0.123 0.000 1.163 173 I CB 0.442 38.453 38.000 0.019 0.000 1.316 173 I HN 0.497 nan 8.210 nan 0.000 0.454 174 L N 4.315 125.477 121.223 -0.101 0.000 2.415 174 L HA 0.740 5.079 4.340 -0.000 0.000 0.256 174 L C -0.708 176.132 176.870 -0.051 0.000 1.010 174 L CA -0.704 54.083 54.840 -0.089 0.000 0.826 174 L CB 2.230 44.239 42.059 -0.082 0.000 1.405 174 L HN 0.334 nan 8.230 nan 0.000 0.410 175 N N 1.140 119.817 118.700 -0.039 0.000 2.476 175 N HA 0.495 5.235 4.740 -0.000 0.000 0.257 175 N C -2.175 173.331 175.510 -0.007 0.000 0.970 175 N CA -2.354 50.685 53.050 -0.019 0.000 0.938 175 N CB 1.937 40.421 38.487 -0.005 0.000 1.144 175 N HN 0.418 nan 8.380 nan 0.000 0.500 176 P HA -0.080 nan 4.420 nan 0.000 0.216 176 P C 0.449 177.753 177.300 0.006 0.000 1.150 176 P CA 1.106 64.206 63.100 0.001 0.000 0.843 176 P CB 0.341 32.041 31.700 -0.000 0.000 0.787 177 N N -0.974 117.730 118.700 0.006 0.000 2.521 177 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 177 N C 0.821 176.340 175.510 0.016 0.000 1.146 177 N CA 0.754 53.810 53.050 0.010 0.000 0.893 177 N CB 0.052 38.543 38.487 0.008 0.000 0.975 177 N HN 0.313 nan 8.380 nan 0.000 0.451 178 K N -0.909 119.503 120.400 0.019 0.000 2.533 178 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 178 K C 0.817 177.434 176.600 0.027 0.000 1.096 178 K CA -0.160 56.144 56.287 0.029 0.000 1.056 178 K CB 0.516 33.044 32.500 0.046 0.000 0.890 178 K HN -0.124 nan 8.250 nan 0.000 0.552 179 M N 1.186 120.798 119.600 0.020 0.000 2.156 179 M HA 0.036 4.515 4.480 -0.000 0.000 0.264 179 M C 2.047 178.361 176.300 0.024 0.000 1.067 179 M CA 1.426 56.738 55.300 0.020 0.000 1.131 179 M CB -0.183 32.427 32.600 0.017 0.000 1.368 179 M HN 0.215 nan 8.290 nan 0.000 0.416 180 A N -1.348 121.484 122.820 0.022 0.000 2.024 180 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 180 A C 2.152 179.749 177.584 0.022 0.000 1.164 180 A CA 2.187 54.237 52.037 0.021 0.000 0.643 180 A CB -1.288 17.723 19.000 0.018 0.000 0.806 180 A HN 0.530 nan 8.150 nan 0.000 0.451 181 T N -0.335 114.233 114.554 0.024 0.000 2.867 181 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 181 T C 1.724 176.441 174.700 0.029 0.000 1.057 181 T CA 1.329 63.444 62.100 0.025 0.000 1.136 181 T CB -0.172 68.713 68.868 0.029 0.000 0.874 181 T HN 0.423 nan 8.240 nan 0.000 0.466 182 L N -0.837 120.406 121.223 0.032 0.000 2.253 182 L HA 0.324 4.663 4.340 -0.000 0.000 0.205 182 L C 0.885 177.774 176.870 0.033 0.000 1.078 182 L CA 0.398 55.259 54.840 0.035 0.000 0.805 182 L CB 0.065 42.148 42.059 0.040 0.000 0.963 182 L HN 0.246 nan 8.230 nan 0.000 0.459 183 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 55.318 55.300 0.030 0.000 0.988 183 M CB 0.000 32.618 32.600 0.031 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411