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_B 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 -1.471 107.334 108.800 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 -0.004 174.901 174.900 0.009 0.000 1.395 9 G CA -0.148 44.958 45.100 0.010 0.000 0.870 9 G HN 1.210 nan 8.290 nan 0.000 0.591 10 L N 1.032 122.260 121.223 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 0.605 42.669 42.059 0.008 0.000 1.110 10 L HN 0.985 nan 8.230 nan 0.000 0.466 11 T N -3.621 110.938 114.554 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 1.321 70.193 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 4.571 4.640 -0.000 0.000 0.199 12 D C 1.917 178.221 176.300 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 0.893 121.096 120.200 0.006 0.000 2.072 13 E HA -0.020 4.330 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 1.077 57.480 56.400 0.005 0.000 0.801 13 E CB -0.362 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 1.080 123.903 122.820 0.005 0.000 1.933 14 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 14 A C 2.350 179.937 177.584 0.005 0.000 1.175 14 A CA 1.769 53.809 52.037 0.005 0.000 0.628 14 A CB -0.793 18.210 19.000 0.005 0.000 0.814 14 A HN 0.282 nan 8.150 nan 0.000 0.444 15 A N -0.096 122.727 122.820 0.006 0.000 1.873 15 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 15 A C 2.137 179.724 177.584 0.005 0.000 1.186 15 A CA 1.420 53.461 52.037 0.006 0.000 0.616 15 A CB -0.621 18.384 19.000 0.008 0.000 0.823 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 L N 0.682 121.908 121.223 0.005 0.000 2.131 16 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 16 L C 2.878 179.749 176.870 0.002 0.000 1.092 16 L CA 1.568 56.410 54.840 0.004 0.000 0.759 16 L CB -0.613 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 -1.550 114.151 115.700 0.002 0.000 2.474 17 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 17 S C 1.781 176.381 174.600 0.001 0.000 0.997 17 S CA 0.803 59.004 58.200 0.001 0.000 0.949 17 S CB -0.741 62.460 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 1.185 176.176 174.990 0.001 0.000 1.304 18 C CA -1.111 57.908 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 1.690 120.991 119.300 0.001 0.000 2.401 19 C HA 0.596 5.056 4.460 -0.000 0.000 0.365 19 C C 0.639 175.627 174.990 -0.004 0.000 1.250 19 C CA -0.006 59.011 59.018 -0.001 0.000 2.131 19 C CB 0.306 28.046 27.740 0.000 0.000 2.445 19 C HN 0.517 nan 8.230 nan 0.000 0.550 20 S N 1.156 116.852 115.700 -0.007 0.000 2.566 20 S HA 0.378 4.848 4.470 -0.000 0.000 0.298 20 S C -0.790 173.801 174.600 -0.016 0.000 1.083 20 S CA -0.574 57.620 58.200 -0.011 0.000 0.978 20 S CB 1.026 64.219 63.200 -0.012 0.000 1.073 20 S HN 0.715 nan 8.310 nan 0.000 0.491 21 D N 1.904 122.292 120.400 -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 2.116 124.909 122.820 -0.046 0.000 2.492 22 A HA -0.004 4.316 4.320 -0.000 0.000 0.254 22 A C 0.541 178.073 177.584 -0.086 0.000 1.091 22 A CA -0.177 51.816 52.037 -0.073 0.000 0.768 22 A CB 0.146 19.097 19.000 -0.081 0.000 1.028 22 A HN 0.484 nan 8.150 nan 0.000 0.498 23 D N 3.147 123.484 120.400 -0.104 0.000 2.414 23 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 23 D C -1.484 174.737 176.300 -0.131 0.000 1.129 23 D CA -1.259 52.680 54.000 -0.101 0.000 0.885 23 D CB 1.081 41.822 40.800 -0.099 0.000 1.198 23 D HN 0.208 nan 8.370 nan 0.000 0.437 24 P HA -0.140 nan 4.420 nan 0.000 0.219 24 P C 1.255 178.479 177.300 -0.126 0.000 1.146 24 P CA 1.059 64.102 63.100 -0.095 0.000 0.808 24 P CB 0.086 31.751 31.700 -0.058 0.000 0.779 25 S N -1.750 113.867 115.700 -0.138 0.000 2.507 25 S HA -0.084 4.385 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 1.418 59.532 58.200 -0.142 0.000 0.944 25 S CB -1.607 61.547 63.200 -0.077 0.000 0.762 25 S HN 0.290 nan 8.310 nan 0.000 0.526 26 T N -1.840 112.371 114.554 -0.572 0.000 3.105 26 T HA 0.344 4.694 4.350 -0.000 0.000 0.253 26 T C 1.227 175.495 174.700 -0.721 0.000 1.047 26 T CA -0.162 61.162 62.100 -1.294 0.000 0.944 26 T CB 0.012 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 1.623 121.828 120.400 -0.324 0.000 2.089 27 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 27 K C 0.798 177.378 176.600 -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 -0.174 120.262 120.400 0.060 0.000 2.424 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 28 D C -0.390 176.084 176.300 0.289 0.000 1.150 28 D CA -0.085 54.002 54.000 0.145 0.000 0.831 28 D CB 0.126 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 1.587 121.532 119.950 -0.008 0.000 2.496 29 F HA 0.266 4.793 4.527 -0.000 0.000 0.344 29 F C 0.720 176.512 175.800 -0.012 0.000 1.155 29 F CA -0.955 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 1.490 122.790 121.223 0.129 0.000 2.472 30 L HA 0.589 4.929 4.340 -0.000 0.000 0.260 30 L C -1.438 175.446 176.870 0.024 0.000 0.963 30 L CA -1.097 53.782 54.840 0.064 0.000 0.829 30 L CB 1.474 43.549 42.059 0.027 0.000 1.348 30 L HN 0.284 nan 8.230 nan 0.000 0.408 31 L N 2.621 123.861 121.223 0.027 0.000 2.433 31 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 31 L C 1.241 178.110 176.870 -0.002 0.000 1.120 31 L CA 0.809 55.657 54.840 0.013 0.000 0.879 31 L CB 0.280 42.354 42.059 0.025 0.000 1.232 31 L HN 0.939 nan 8.230 nan 0.000 0.454 32 Q N 3.232 123.022 119.800 -0.017 0.000 2.250 32 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 32 Q C -0.220 175.782 176.000 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 -1.956 117.847 119.800 0.005 0.000 2.630 33 Q HA 0.508 4.848 4.340 -0.000 0.000 0.295 33 Q C -1.453 174.525 176.000 -0.036 0.000 0.944 33 Q CA -0.830 54.976 55.803 0.006 0.000 0.766 33 Q CB 1.345 30.116 28.738 0.055 0.000 1.471 33 Q HN -0.198 nan 8.270 nan 0.000 0.416 34 T N 1.952 116.459 114.554 -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 -0.626 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 5.125 124.564 119.600 -0.269 0.000 2.238 35 M HA 0.577 5.057 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 -0.798 54.311 55.300 -0.319 0.000 1.040 35 M CB 0.257 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 4.838 125.788 121.223 -0.454 0.000 2.408 36 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 36 L C -0.278 176.358 176.870 -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 -0.804 0.000 1.303 36 L HN 0.686 nan 8.230 nan 0.000 0.411 37 R N 1.759 122.016 120.500 -0.405 0.000 2.308 37 R HA 0.521 4.861 4.340 -0.000 0.000 0.305 37 R C -0.705 175.419 176.300 -0.295 0.000 1.053 37 R CA -0.511 55.279 56.100 -0.517 0.000 0.957 37 R CB 1.564 31.193 30.300 -1.119 0.000 1.022 37 R HN 0.457 nan 8.270 nan 0.000 0.461 38 V N 0.155 120.081 119.914 0.020 0.000 2.495 38 V HA 0.300 4.419 4.120 -0.000 0.000 0.298 38 V C 0.936 177.306 176.094 0.460 0.000 1.031 38 V CA -0.915 61.547 62.300 0.271 0.000 0.871 38 V CB 1.913 33.842 31.823 0.176 0.000 0.988 38 V HN 0.816 nan 8.190 nan 0.000 0.432 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 1.799 58.276 56.287 0.316 0.000 0.933 39 K CB 0.188 32.761 32.500 0.123 0.000 0.714 39 K HN 0.902 nan 8.250 nan 0.000 0.438 40 D N -0.422 120.021 120.400 0.072 0.000 2.469 40 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 40 D C -2.044 174.169 176.300 -0.144 0.000 1.173 40 D CA -2.351 51.611 54.000 -0.062 0.000 0.882 40 D CB 1.944 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 0.972 178.099 177.300 -0.290 0.000 1.147 41 P CA 0.713 63.574 63.100 -0.397 0.000 0.790 41 P CB 0.816 32.140 31.700 -0.626 0.000 0.780 42 K N 0.551 120.836 120.400 -0.192 0.000 2.025 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 42 K C 2.288 178.855 176.600 -0.056 0.000 1.049 42 K CA 1.326 57.548 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 0.142 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 2.304 178.925 176.600 0.036 0.000 1.050 43 K CA 1.410 57.696 56.287 -0.003 0.000 0.935 43 K CB -0.012 32.479 32.500 -0.014 0.000 0.715 43 K HN -0.004 nan 8.250 nan 0.000 0.439 44 S N 1.617 117.337 115.700 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 1.213 122.464 121.223 0.047 0.000 2.083 45 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 45 L C 2.444 179.364 176.870 0.083 0.000 1.083 45 L CA 1.554 56.421 54.840 0.044 0.000 0.752 45 L CB -0.578 41.437 42.059 -0.074 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 D N -0.203 120.234 120.400 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 1.179 55.209 54.000 0.049 0.000 0.829 46 D CB -0.059 40.766 40.800 0.041 0.000 0.961 46 D HN 0.207 nan 8.370 nan 0.000 0.460 47 F N -0.337 119.558 119.950 -0.093 0.000 2.075 47 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 47 F C 1.745 177.383 175.800 -0.270 0.000 1.113 47 F CA 1.435 59.304 58.000 -0.217 0.000 1.218 47 F CB -0.492 38.305 39.000 -0.339 0.000 0.984 47 F HN -0.003 nan 8.300 nan 0.000 0.472 48 Y N 0.465 120.846 120.300 0.135 0.000 2.352 48 Y HA -0.170 4.379 4.550 -0.000 0.000 0.292 48 Y C 2.775 178.630 175.900 -0.076 0.000 1.136 48 Y CA 1.724 59.831 58.100 0.012 0.000 1.227 48 Y CB -1.072 37.426 38.460 0.064 0.000 0.991 48 Y HN 0.254 nan 8.280 nan 0.000 0.545 49 T N -2.469 112.123 114.554 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 0.700 62.820 62.100 0.034 0.000 1.149 49 T CB -0.301 68.597 68.868 0.050 0.000 0.866 49 T HN 0.162 nan 8.240 nan 0.000 0.437 50 R N 0.582 121.062 120.500 -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 57.439 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 0.831 120.607 119.914 -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 63.517 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 1.695 178.678 176.870 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 0.268 109.132 108.800 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 0.270 175.253 174.900 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 0.250 119.809 119.600 -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 0.282 55.415 55.300 -0.278 0.000 1.099 54 M CB 0.941 33.326 32.600 -0.358 0.000 1.430 54 M HN 0.085 nan 8.290 nan 0.000 0.481 55 T N 2.001 116.537 114.554 -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 1.294 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 5.767 127.056 121.223 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 0.078 55.009 54.840 0.153 0.000 0.863 56 L CB -0.403 41.754 42.059 0.164 0.000 1.207 56 L HN 0.762 nan 8.230 nan 0.000 0.454 57 I N 1.129 121.828 120.570 0.216 0.000 3.783 57 I HA 0.367 4.537 4.170 -0.000 0.000 0.310 57 I C 0.137 176.393 176.117 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 1.630 30.412 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 1.338 33.828 32.500 -0.017 0.000 1.185 59 K HN 0.754 nan 8.250 nan 0.000 0.425 60 C N 2.483 121.731 119.300 -0.087 0.000 2.626 60 C HA 0.565 5.025 4.460 -0.000 0.000 0.310 60 C C -1.369 173.437 174.990 -0.307 0.000 1.191 60 C CA -0.883 58.025 59.018 -0.183 0.000 1.517 60 C CB 1.437 29.155 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 -0.792 0.000 1.057 61 D CA -0.164 53.623 54.000 -0.355 0.000 0.848 61 D CB 1.921 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 1.790 121.415 119.950 -0.541 0.000 2.686 62 F HA 0.221 4.748 4.527 -0.000 0.000 0.365 62 F C -1.469 173.935 175.800 -0.661 0.000 1.196 62 F CA -1.559 56.054 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 1.673 178.888 177.300 -0.142 0.000 1.150 63 P CA 1.572 64.603 63.100 -0.115 0.000 0.843 63 P CB 0.572 32.361 31.700 0.148 0.000 0.787 64 I N -0.864 119.651 120.570 -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 1.655 62.925 61.300 -0.050 0.000 1.374 64 I CB -1.367 36.623 38.000 -0.017 0.000 1.057 64 I HN 0.005 nan 8.210 nan 0.000 0.413 65 M N -0.347 119.170 119.600 -0.137 0.000 2.556 65 M HA 0.050 4.530 4.480 -0.000 0.000 0.245 65 M C 0.163 176.361 176.300 -0.171 0.000 1.128 65 M CA 0.335 55.593 55.300 -0.069 0.000 1.069 65 M CB 0.044 32.709 32.600 0.109 0.000 1.469 65 M HN 0.017 nan 8.290 nan 0.000 0.494 66 K N 0.991 121.057 120.400 -0.556 0.000 3.239 66 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 66 K C -1.098 174.769 176.600 -1.220 0.000 1.049 66 K CA 0.421 56.081 56.287 -1.046 0.000 0.769 66 K CB -2.156 30.158 32.500 -0.310 0.000 1.305 66 K HN 0.514 nan 8.250 nan 0.000 0.469 67 F N -3.092 116.073 119.950 -1.308 0.000 2.654 67 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 67 F C -0.689 174.984 175.800 -0.210 0.000 1.108 67 F CA -0.921 56.640 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 0.313 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 -0.838 57.527 58.200 0.275 0.000 0.978 68 S CB 1.882 65.280 63.200 0.331 0.000 1.073 68 S HN 0.673 nan 8.310 nan 0.000 0.491 69 L N 2.321 123.576 121.223 0.052 0.000 2.362 69 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 69 L C -1.686 175.004 176.870 -0.300 0.000 0.998 69 L CA -0.698 54.128 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 -0.204 0.000 0.960 70 Y CA -0.446 57.636 58.100 -0.031 0.000 1.130 70 Y CB 1.525 39.988 38.460 0.006 0.000 1.164 70 Y HN 0.283 nan 8.280 nan 0.000 0.458 71 F N 4.455 124.480 119.950 0.124 0.000 2.404 71 F HA 0.564 5.090 4.527 -0.000 0.000 0.354 71 F C -0.587 175.233 175.800 0.033 0.000 1.122 71 F CA -0.662 57.366 58.000 0.047 0.000 1.080 71 F CB 0.800 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 3.456 124.733 121.223 0.090 0.000 2.346 72 L HA 0.935 5.275 4.340 -0.000 0.000 0.274 72 L C -0.354 176.494 176.870 -0.038 0.000 1.007 72 L CA -0.474 54.370 54.840 0.006 0.000 0.818 72 L CB 1.970 43.967 42.059 -0.103 0.000 1.284 72 L HN 0.744 nan 8.230 nan 0.000 0.424 73 A N 1.073 123.854 122.820 -0.065 0.000 2.608 73 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 73 A C -1.861 175.659 177.584 -0.105 0.000 1.066 73 A CA -0.526 51.465 52.037 -0.076 0.000 0.676 73 A CB 0.690 19.682 19.000 -0.013 0.000 1.277 73 A HN 0.454 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 0.447 176.395 175.900 0.079 0.000 1.237 74 Y CA 0.457 58.602 58.100 0.075 0.000 1.595 74 Y CB 0.200 38.699 38.460 0.064 0.000 1.508 74 Y HN 0.487 nan 8.280 nan 0.000 0.480 75 E N 0.520 120.847 120.200 0.212 0.000 2.336 75 E HA 0.157 4.507 4.350 -0.000 0.000 0.267 75 E C -1.236 175.501 176.600 0.229 0.000 0.906 75 E CA -0.972 55.569 56.400 0.235 0.000 0.781 75 E CB 1.985 31.866 29.700 0.302 0.000 1.261 75 E HN 0.289 nan 8.360 nan 0.000 0.436 76 D N 1.246 121.779 120.400 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 2.538 122.994 120.400 0.094 0.000 2.218 77 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 77 K C 1.079 177.672 176.600 -0.012 0.000 1.046 77 K CA 0.908 57.227 56.287 0.054 0.000 0.933 77 K CB 0.089 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 0.286 120.607 120.400 -0.132 0.000 2.354 79 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 79 D C 0.507 176.325 176.300 -0.804 0.000 1.015 79 D CA -0.005 53.833 54.000 -0.270 0.000 0.867 79 D CB 0.442 41.252 40.800 0.017 0.000 0.933 79 D HN 0.257 nan 8.370 nan 0.000 0.520 80 I N 2.664 122.811 120.570 -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 0.188 37.989 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 0.102 177.286 177.300 -0.193 0.000 1.200 81 P CA -0.042 62.858 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 0.231 176.794 176.600 -0.062 0.000 1.052 82 K CA 0.737 56.971 56.287 -0.087 0.000 0.961 82 K CB 0.098 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 2.044 122.209 120.200 -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 1.305 30.985 29.700 -0.032 0.000 1.029 83 E HN 0.104 nan 8.360 nan 0.000 0.419 84 K N 3.445 123.831 120.400 -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 2.371 58.647 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 -0.018 120.376 120.400 -0.010 0.000 2.221 85 D HA -0.145 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 1.101 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 0.274 120.477 120.200 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 56.886 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 0.092 nan 8.360 nan 0.000 0.481 87 K N 0.585 121.003 120.400 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 0.832 57.161 56.287 0.070 0.000 0.945 87 K CB 0.008 32.517 32.500 0.015 0.000 0.722 87 K HN 0.130 nan 8.250 nan 0.000 0.443 88 I N 1.206 121.801 120.570 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 1.302 62.595 61.300 -0.013 0.000 1.357 88 I CB -0.326 37.658 38.000 -0.026 0.000 1.051 88 I HN 0.244 nan 8.210 nan 0.000 0.409 89 A N -0.378 122.460 122.820 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 1.117 53.169 52.037 0.025 0.000 0.646 89 A CB -0.945 18.078 19.000 0.037 0.000 0.806 89 A HN 0.680 nan 8.150 nan 0.000 0.448 90 W N 0.489 121.749 121.300 -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 1.735 59.048 57.345 -0.054 0.000 1.327 90 W CB -0.182 29.256 29.460 -0.038 0.000 1.128 90 W HN 0.297 nan 8.180 nan 0.000 0.522 91 A N 0.421 123.277 122.820 0.058 0.000 1.902 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 91 A C 1.951 179.310 177.584 -0.376 0.000 1.181 91 A CA 1.714 53.621 52.037 -0.216 0.000 0.623 91 A CB -1.073 17.867 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 1.745 178.492 176.870 -0.205 0.000 1.141 92 L CA 0.818 55.486 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 -2.608 112.949 115.700 -0.239 0.000 2.603 93 S HA 0.231 4.701 4.470 -0.000 0.000 0.232 93 S C 0.747 175.191 174.600 -0.259 0.000 1.016 93 S CA -0.681 57.401 58.200 -0.197 0.000 0.976 93 S CB 0.305 63.420 63.200 -0.142 0.000 0.921 93 S HN 0.076 nan 8.310 nan 0.000 0.516 94 R N 3.260 123.538 120.500 -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 -0.129 55.750 56.100 -0.368 0.000 1.097 94 R CB 0.624 30.626 30.300 -0.497 0.000 1.018 94 R HN 0.675 nan 8.270 nan 0.000 0.483 95 K N -0.325 120.002 120.400 -0.120 0.000 2.106 95 K HA 0.624 4.944 4.320 -0.000 0.000 0.246 95 K C -0.200 176.386 176.600 -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 33.706 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 2.800 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.292 96 A C 0.173 177.776 177.584 0.033 0.000 1.474 96 A CA 1.101 53.160 52.037 0.035 0.000 0.744 96 A CB -2.783 16.258 19.000 0.068 0.000 1.044 96 A HN 1.045 nan 8.150 nan 0.000 0.489 97 T N -2.391 112.173 114.554 0.017 0.000 2.952 97 T HA 0.767 5.117 4.350 -0.000 0.000 0.286 97 T C -0.300 174.395 174.700 -0.008 0.000 1.024 97 T CA -0.800 61.314 62.100 0.023 0.000 1.029 97 T CB 1.613 70.534 68.868 0.090 0.000 1.094 97 T HN 1.149 nan 8.240 nan 0.000 0.515 98 L N 1.468 122.654 121.223 -0.062 0.000 2.313 98 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 98 L C -0.088 176.647 176.870 -0.225 0.000 1.013 98 L CA -0.402 54.333 54.840 -0.175 0.000 0.816 98 L CB 1.410 43.291 42.059 -0.296 0.000 1.236 98 L HN 0.933 nan 8.230 nan 0.000 0.419 99 E N 5.381 125.397 120.200 -0.307 0.000 2.063 99 E HA 0.333 4.683 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 55.596 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 0.065 176.938 176.870 0.004 0.000 1.074 100 L CA -0.346 54.415 54.840 -0.131 0.000 0.817 100 L CB 1.236 43.266 42.059 -0.048 0.000 1.168 100 L HN 0.472 nan 8.230 nan 0.000 0.434 101 T N 2.162 116.697 114.554 -0.033 0.000 2.743 101 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 101 T C -0.322 174.502 174.700 0.207 0.000 0.972 101 T CA -0.246 61.879 62.100 0.042 0.000 0.967 101 T CB 0.251 69.028 68.868 -0.152 0.000 0.926 101 T HN 0.423 nan 8.240 nan 0.000 0.459 102 H N 4.706 123.949 119.070 0.289 0.000 2.581 102 H HA 0.261 4.817 4.556 -0.000 0.000 0.308 102 H C -0.597 174.965 175.328 0.389 0.000 1.040 102 H CA -0.896 55.375 56.048 0.372 0.000 1.231 102 H CB 0.482 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 0.098 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 -0.317 52.732 53.050 -0.001 0.000 0.952 103 N CB 0.515 39.064 38.487 0.104 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 -0.333 0.000 2.435 104 W HA 0.128 4.788 4.660 -0.000 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 -0.686 28.724 29.460 -0.083 0.000 1.217 104 W HN 0.819 nan 8.180 nan 0.000 0.565 105 G N 0.876 109.834 108.800 0.263 0.000 2.232 105 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.226 105 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.226 105 G C 1.153 176.153 174.900 0.166 0.000 0.996 105 G CA 0.703 45.917 45.100 0.190 0.000 0.626 105 G HN 0.657 nan 8.290 nan 0.000 0.509 106 T N -0.134 114.544 114.554 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 2.030 64.216 62.100 0.142 0.000 1.135 106 T CB -0.318 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 1.900 122.209 120.200 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 29.413 29.700 0.093 0.000 0.750 107 E HN 0.583 nan 8.360 nan 0.000 0.477 108 D N 0.512 120.954 120.400 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 54.592 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 1.121 177.414 176.300 -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 1.867 122.061 120.200 -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 1.662 58.053 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 1.023 175.688 174.700 -0.058 0.000 1.105 111 T CA -0.181 61.897 62.100 -0.036 0.000 1.104 111 T CB 0.061 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 2.433 122.187 119.800 -0.076 0.000 2.340 112 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 112 Q C -0.614 175.279 176.000 -0.177 0.000 0.957 112 Q CA 0.150 55.871 55.803 -0.137 0.000 0.882 112 Q CB 1.245 29.895 28.738 -0.146 0.000 1.235 112 Q HN 0.630 nan 8.270 nan 0.000 0.439 113 S N 2.311 117.853 115.700 -0.263 0.000 2.565 113 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 113 S C -1.529 172.881 174.600 -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 1.366 121.648 120.300 -0.029 0.000 2.432 114 Y HA 0.493 5.043 4.550 -0.000 0.000 0.322 114 Y C 1.023 176.903 175.900 -0.032 0.000 1.246 114 Y CA -0.489 57.603 58.100 -0.013 0.000 1.268 114 Y CB 0.695 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 2.741 121.883 119.070 0.121 0.000 2.562 115 H HA 0.093 4.649 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 -0.504 55.564 56.048 0.033 0.000 1.349 115 H CB 1.044 30.835 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 0.011 4.750 4.740 -0.000 0.000 0.188 116 N C 1.296 176.668 175.510 -0.231 0.000 1.134 116 N CA 0.626 53.529 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 0.152 108.582 108.800 -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 45.282 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 0.524 175.860 175.510 -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 -1.115 114.512 115.700 -0.122 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 2.729 123.185 120.400 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 0.601 41.407 40.800 0.011 0.000 1.161 120 D HN 0.396 nan 8.370 nan 0.000 0.478 121 P HA 0.257 nan 4.420 nan 0.000 0.293 121 P C -0.495 176.888 177.300 0.137 0.000 1.300 121 P CA -0.440 62.663 63.100 0.005 0.000 0.792 121 P CB 1.176 32.846 31.700 -0.048 0.000 0.925 122 R N 1.327 121.878 120.500 0.085 0.000 2.560 122 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 122 R C 1.027 177.355 176.300 0.047 0.000 1.074 122 R CA -0.113 56.023 56.100 0.059 0.000 1.140 122 R CB 0.890 31.181 30.300 -0.015 0.000 1.073 122 R HN 0.725 nan 8.270 nan 0.000 0.527 123 G N 1.323 110.142 108.800 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 -1.045 173.879 174.900 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 3.077 122.991 119.950 -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 1.086 59.034 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 0.374 nan 8.300 nan 0.000 0.599 125 G N 3.244 111.418 108.800 -1.043 0.000 2.865 125 G HA2 0.195 4.155 3.960 -0.000 0.000 0.204 125 G HA3 0.195 4.155 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 0.629 45.223 45.100 -0.844 0.000 0.842 125 G HN 0.931 nan 8.290 nan 0.000 0.631 126 H N -1.084 117.352 119.070 -1.056 0.000 2.904 126 H HA 0.379 4.935 4.556 -0.000 0.000 0.290 126 H C -1.339 173.934 175.328 -0.091 0.000 1.437 126 H CA -0.816 55.004 56.048 -0.381 0.000 1.147 126 H CB 0.510 30.390 29.762 0.197 0.000 1.824 126 H HN 0.333 nan 8.280 nan 0.000 0.505 127 I N -0.730 120.063 120.570 0.372 0.000 2.863 127 I HA 0.876 5.046 4.170 -0.000 0.000 0.311 127 I C -0.021 176.297 176.117 0.335 0.000 1.026 127 I CA -1.053 60.438 61.300 0.318 0.000 1.077 127 I CB 2.260 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 4.010 112.956 108.800 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 44.674 45.100 0.164 0.000 0.987 128 G HN 0.428 nan 8.290 nan 0.000 0.495 129 I N 1.510 122.137 120.570 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 1.432 39.525 38.000 0.155 0.000 1.315 129 I HN 0.578 nan 8.210 nan 0.000 0.448 130 A N 7.065 129.885 122.820 -0.000 0.000 2.320 130 A HA 0.669 4.989 4.320 -0.000 0.000 0.287 130 A C -0.101 177.454 177.584 -0.049 0.000 1.181 130 A CA -0.384 51.639 52.037 -0.024 0.000 0.831 130 A CB 0.687 19.674 19.000 -0.022 0.000 1.102 130 A HN 0.625 nan 8.150 nan 0.000 0.513 131 V N 0.544 120.434 119.914 -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 1.534 33.335 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 0.867 177.147 176.300 -0.034 0.000 1.364 133 D CA -0.405 53.597 54.000 0.004 0.000 0.987 133 D CB 1.375 42.183 40.800 0.014 0.000 1.328 133 D HN -0.352 nan 8.370 nan 0.000 0.584 134 V N 3.822 123.702 119.914 -0.057 0.000 2.343 134 V HA -0.245 3.875 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 -0.183 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 1.427 121.703 120.300 -0.040 0.000 2.163 135 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 135 Y C 2.932 178.786 175.900 -0.075 0.000 1.136 135 Y CA 1.770 59.843 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 -0.244 115.486 115.700 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 -0.037 0.000 0.972 136 S CB -0.874 62.307 63.200 -0.032 0.000 0.814 136 S HN 0.354 nan 8.310 nan 0.000 0.477 137 A N 0.982 123.657 122.820 -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 -0.777 118.318 119.300 -0.342 0.000 2.446 138 C HA 0.015 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 60.105 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 1.311 121.690 120.400 -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 -0.431 120.020 120.500 -0.082 0.000 2.075 140 R HA -0.116 4.224 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 1.431 57.499 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 1.701 121.705 119.950 0.090 0.000 2.126 141 F HA -0.139 4.388 4.527 0.000 0.000 0.299 141 F C 2.223 178.138 175.800 0.192 0.000 1.096 141 F CA 1.236 59.289 58.000 0.089 0.000 1.255 141 F CB -0.840 38.199 39.000 0.065 0.000 0.997 141 F HN 0.174 nan 8.300 nan 0.000 0.479 142 E N -0.006 120.472 120.200 0.465 0.000 2.051 142 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 142 E C 2.125 178.839 176.600 0.190 0.000 0.991 142 E CA 1.324 57.925 56.400 0.335 0.000 0.799 142 E CB -0.205 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 0.446 120.728 120.200 0.137 0.000 2.085 143 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 143 E C 1.879 178.536 176.600 0.094 0.000 0.994 143 E CA 0.791 57.244 56.400 0.089 0.000 0.801 143 E CB -0.030 29.706 29.700 0.061 0.000 0.743 143 E HN 0.255 nan 8.360 nan 0.000 0.453 144 L N -0.260 121.035 121.223 0.120 0.000 2.610 144 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 144 L C 1.204 178.134 176.870 0.099 0.000 1.149 144 L CA 0.308 55.206 54.840 0.098 0.000 0.872 144 L CB -0.324 41.792 42.059 0.095 0.000 0.992 144 L HN 0.277 nan 8.230 nan 0.000 0.447 145 G N 0.586 109.461 108.800 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 0.080 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 0.935 120.928 119.914 0.132 0.000 2.715 146 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 146 V C 0.840 176.944 176.094 0.017 0.000 1.054 146 V CA -0.360 61.963 62.300 0.039 0.000 1.077 146 V CB 1.345 33.095 31.823 -0.121 0.000 0.972 146 V HN 0.261 nan 8.190 nan 0.000 0.484 147 K N 3.842 124.212 120.400 -0.049 0.000 2.276 147 K HA 0.405 4.725 4.320 -0.000 0.000 0.283 147 K C -0.800 175.721 176.600 -0.132 0.000 1.044 147 K CA 0.086 56.365 56.287 -0.013 0.000 0.944 147 K CB 0.633 33.110 32.500 -0.038 0.000 1.012 147 K HN 0.389 nan 8.250 nan 0.000 0.472 148 F N 0.942 120.867 119.950 -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 1.178 121.043 119.914 -0.082 0.000 2.795 149 V HA 0.082 4.201 4.120 -0.000 0.000 0.243 149 V C 0.155 176.158 176.094 -0.151 0.000 1.069 149 V CA 0.772 62.889 62.300 -0.306 0.000 1.089 149 V CB 0.035 31.315 31.823 -0.905 0.000 0.756 149 V HN 0.609 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 0.310 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 34.140 32.500 0.099 0.000 1.237 150 K HN 0.048 nan 8.250 nan 0.000 0.447 151 K N 3.659 124.092 120.400 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 31.640 31.700 -0.470 0.000 0.790 153 D N -1.429 118.998 120.400 0.044 0.000 2.388 153 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 153 D C -0.209 176.113 176.300 0.038 0.000 1.133 153 D CA 0.268 54.317 54.000 0.082 0.000 0.831 153 D CB -0.182 40.692 40.800 0.124 0.000 0.962 153 D HN 0.185 nan 8.370 nan 0.000 0.502 154 D N 0.266 120.678 120.400 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 0.233 54.241 54.000 0.012 0.000 0.891 154 D CB 1.628 42.427 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 0.766 175.686 174.900 0.033 0.000 1.357 155 G CA 0.182 45.298 45.100 0.026 0.000 0.866 155 G HN 0.540 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 0.133 4.453 4.320 -0.000 0.000 0.206 156 K C 1.531 178.158 176.600 0.045 0.000 1.050 156 K CA 1.164 57.474 56.287 0.037 0.000 0.935 156 K CB -0.157 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 -0.742 175.591 176.300 0.056 0.000 1.364 157 M CA -0.155 55.180 55.300 0.058 0.000 1.292 157 M CB 1.043 33.687 32.600 0.072 0.000 1.432 157 M HN -0.125 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 4.777 4.320 -0.000 0.000 0.271 158 K C 1.032 177.683 176.600 0.085 0.000 1.013 158 K CA -0.008 56.330 56.287 0.084 0.000 0.943 158 K CB 1.042 33.608 32.500 0.110 0.000 0.998 158 K HN 0.920 nan 8.250 nan 0.000 0.468 159 G N 0.576 109.407 108.800 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 -0.531 174.282 174.900 -0.145 0.000 0.989 159 G CA 0.212 45.267 45.100 -0.074 0.000 0.682 159 G HN 0.445 nan 8.290 nan 0.000 0.522 160 L N 0.155 121.312 121.223 -0.111 0.000 2.410 160 L HA 0.934 5.274 4.340 -0.000 0.000 0.270 160 L C -0.124 176.685 176.870 -0.103 0.000 0.983 160 L CA -0.009 54.762 54.840 -0.115 0.000 0.822 160 L CB 1.864 43.889 42.059 -0.056 0.000 1.285 160 L HN 0.958 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 5.214 4.320 -0.000 0.000 0.300 161 A C -1.725 175.724 177.584 -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 20.251 19.000 0.109 0.000 1.328 161 A HN 0.537 nan 8.150 nan 0.000 0.424 162 F N 0.467 120.380 119.950 -0.061 0.000 2.562 162 F HA 0.548 5.074 4.527 -0.000 0.000 0.319 162 F C 0.083 175.720 175.800 -0.271 0.000 1.154 162 F CA -0.378 57.500 58.000 -0.204 0.000 0.931 162 F CB 1.945 40.718 39.000 -0.378 0.000 1.198 162 F HN 0.659 nan 8.300 nan 0.000 0.444 163 I N -0.298 120.176 120.570 -0.161 0.000 3.023 163 I HA 0.692 4.862 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 -0.969 60.114 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 1.657 121.328 119.800 -0.214 0.000 2.345 164 Q HA 0.297 4.636 4.340 -0.000 0.000 0.268 164 Q C -1.400 174.395 176.000 -0.342 0.000 1.054 164 Q CA -0.899 54.823 55.803 -0.134 0.000 0.835 164 Q CB 2.395 31.071 28.738 -0.103 0.000 1.339 164 Q HN 0.762 nan 8.270 nan 0.000 0.447 165 D N 1.164 121.320 120.400 -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 0.245 40.683 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 0.073 177.282 177.300 -0.151 0.000 1.146 166 P CA 1.334 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 -2.633 117.703 120.400 -0.107 0.000 2.349 167 D HA 0.195 4.835 4.640 -0.000 0.000 0.215 167 D C 1.376 177.521 176.300 -0.258 0.000 1.016 167 D CA 0.838 54.761 54.000 -0.128 0.000 0.870 167 D CB -0.207 40.545 40.800 -0.079 0.000 0.917 167 D HN 0.081 nan 8.370 nan 0.000 0.524 168 G N -0.309 108.383 108.800 -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 0.030 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 -0.099 120.292 120.300 0.151 0.000 2.511 169 Y HA 0.476 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 -0.651 57.606 58.100 0.261 0.000 1.422 169 Y CB 0.350 38.967 38.460 0.262 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 0.279 0.000 2.261 170 W HA 0.512 5.171 4.660 -0.000 0.000 0.323 170 W C -0.546 176.143 176.519 0.284 0.000 1.243 170 W CA -1.233 56.246 57.345 0.223 0.000 1.210 170 W CB 0.228 29.800 29.460 0.188 0.000 1.149 170 W HN 0.229 nan 8.180 nan 0.000 0.562 171 I N 2.033 122.845 120.570 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 -1.038 60.412 61.300 0.249 0.000 1.067 171 I CB 1.865 39.975 38.000 0.182 0.000 1.233 171 I HN 0.316 nan 8.210 nan 0.000 0.431 172 E N 6.670 126.773 120.200 -0.163 0.000 2.289 172 E HA 0.372 4.721 4.350 -0.000 0.000 0.278 172 E C -1.073 175.328 176.600 -0.332 0.000 1.032 172 E CA -0.555 55.423 56.400 -0.704 0.000 0.854 172 E CB 1.020 30.250 29.700 -0.784 0.000 1.046 172 E HN 0.351 nan 8.360 nan 0.000 0.409 173 I N 6.743 127.106 120.570 -0.344 0.000 2.355 173 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 173 I C -0.337 175.685 176.117 -0.157 0.000 0.999 173 I CA -0.639 60.587 61.300 -0.123 0.000 1.163 173 I CB 0.441 38.452 38.000 0.019 0.000 1.316 173 I HN 0.497 nan 8.210 nan 0.000 0.454 174 L N 4.314 125.476 121.223 -0.101 0.000 2.415 174 L HA 0.740 5.079 4.340 -0.000 0.000 0.256 174 L C -0.709 176.130 176.870 -0.051 0.000 1.010 174 L CA -0.704 54.083 54.840 -0.089 0.000 0.826 174 L CB 2.231 44.240 42.059 -0.082 0.000 1.405 174 L HN 0.334 nan 8.230 nan 0.000 0.410 175 N N 1.139 119.816 118.700 -0.039 0.000 2.476 175 N HA 0.496 5.236 4.740 -0.000 0.000 0.257 175 N C -2.175 173.330 175.510 -0.007 0.000 0.970 175 N CA -2.353 50.685 53.050 -0.019 0.000 0.938 175 N CB 1.940 40.423 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 64.207 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 -0.973 117.730 118.700 0.006 0.000 2.521 177 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 177 N C 0.820 176.340 175.510 0.016 0.000 1.146 177 N CA 0.755 53.810 53.050 0.010 0.000 0.893 177 N CB 0.051 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 0.816 177.433 176.600 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 1.184 120.796 119.600 0.020 0.000 2.156 179 M HA 0.036 4.516 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 1.424 56.736 55.300 0.020 0.000 1.131 179 M CB -0.182 32.428 32.600 0.017 0.000 1.368 179 M HN 0.215 nan 8.290 nan 0.000 0.416 180 A N -1.347 121.486 122.820 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 0.529 nan 8.150 nan 0.000 0.451 181 T N -0.337 114.232 114.554 0.024 0.000 2.867 181 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 181 T C 1.723 176.440 174.700 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 -0.837 120.405 121.223 0.032 0.000 2.253 182 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 182 L C 0.884 177.773 176.870 0.033 0.000 1.078 182 L CA 0.396 55.258 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 0.245 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