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_D 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 -0.001 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 4.121 3.960 -0.001 0.000 0.686 9 G HA3 0.162 4.121 3.960 -0.001 0.000 0.686 9 G C -0.005 174.901 174.900 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 1.031 122.260 121.223 0.009 0.000 2.453 10 L HA 0.537 4.876 4.340 -0.001 0.000 0.261 10 L C 1.719 178.595 176.870 0.009 0.000 1.179 10 L CA -0.105 54.740 54.840 0.008 0.000 0.813 10 L CB 0.606 42.670 42.059 0.008 0.000 1.110 10 L HN 0.985 nan 8.230 nan 0.000 0.466 11 T N -3.622 110.936 114.554 0.008 0.000 2.881 11 T HA 0.152 4.502 4.350 -0.001 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 1.322 70.194 68.868 0.007 0.000 1.058 11 T HN 0.471 nan 8.240 nan 0.000 0.529 12 D N 0.558 120.963 120.400 0.008 0.000 2.144 12 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 12 D C 1.917 178.221 176.300 0.007 0.000 0.984 12 D CA 1.309 55.314 54.000 0.008 0.000 0.834 12 D CB -0.153 40.652 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 4.329 4.350 -0.001 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 -0.362 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 1.078 123.901 122.820 0.005 0.000 1.933 14 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 14 A C 2.350 179.936 177.584 0.005 0.000 1.175 14 A CA 1.767 53.807 52.037 0.005 0.000 0.628 14 A CB -0.791 18.212 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 4.309 4.320 -0.001 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 18.383 19.000 0.008 0.000 0.823 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 L N 0.681 121.907 121.223 0.005 0.000 2.131 16 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 16 L C 2.879 179.750 176.870 0.002 0.000 1.092 16 L CA 1.571 56.413 54.840 0.004 0.000 0.759 16 L CB -0.614 41.447 42.059 0.003 0.000 0.903 16 L HN 0.618 nan 8.230 nan 0.000 0.435 17 S N -1.548 114.154 115.700 0.002 0.000 2.474 17 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 17 S C 1.782 176.382 174.600 0.001 0.000 0.997 17 S CA 0.806 59.007 58.200 0.001 0.000 0.949 17 S CB -0.742 62.459 63.200 0.002 0.000 0.766 17 S HN 0.449 nan 8.310 nan 0.000 0.517 18 C N 1.087 120.388 119.300 0.002 0.000 2.673 18 C HA 0.419 4.879 4.460 -0.001 0.000 0.264 18 C C 1.186 176.177 174.990 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 5.055 4.460 -0.001 0.000 0.365 19 C C 0.639 175.627 174.990 -0.004 0.000 1.250 19 C CA -0.006 59.012 59.018 -0.001 0.000 2.131 19 C CB 0.305 28.045 27.740 0.000 0.000 2.445 19 C HN 0.517 nan 8.230 nan 0.000 0.550 20 S N 1.157 116.853 115.700 -0.007 0.000 2.566 20 S HA 0.378 4.848 4.470 -0.001 0.000 0.298 20 S C -0.790 173.800 174.600 -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 1.905 122.294 120.400 -0.019 0.000 2.382 21 D HA 0.299 4.939 4.640 -0.001 0.000 0.240 21 D C 0.191 176.469 176.300 -0.037 0.000 1.146 21 D CA 0.111 54.096 54.000 -0.024 0.000 0.897 21 D CB 0.754 41.540 40.800 -0.023 0.000 1.197 21 D HN 0.629 nan 8.370 nan 0.000 0.432 22 A N 2.120 124.912 122.820 -0.046 0.000 2.492 22 A HA -0.005 4.315 4.320 -0.001 0.000 0.254 22 A C 0.541 178.074 177.584 -0.086 0.000 1.091 22 A CA -0.175 51.818 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 3.146 123.483 120.400 -0.104 0.000 2.414 23 D HA 0.089 4.728 4.640 -0.001 0.000 0.242 23 D C -1.485 174.737 176.300 -0.131 0.000 1.129 23 D CA -1.261 52.679 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 1.058 64.101 63.100 -0.095 0.000 0.808 24 P CB 0.086 31.752 31.700 -0.057 0.000 0.779 25 S N -1.751 113.867 115.700 -0.138 0.000 2.507 25 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 25 S C 1.575 175.962 174.600 -0.355 0.000 0.988 25 S CA 1.417 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 -1.837 112.374 114.554 -0.571 0.000 3.105 26 T HA 0.343 4.693 4.350 -0.001 0.000 0.253 26 T C 1.228 175.495 174.700 -0.721 0.000 1.047 26 T CA -0.161 61.163 62.100 -1.293 0.000 0.944 26 T CB 0.011 68.260 68.868 -1.032 0.000 1.016 26 T HN 0.389 nan 8.240 nan 0.000 0.544 27 K N 1.624 121.829 120.400 -0.324 0.000 2.089 27 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 27 K C 0.798 177.378 176.600 -0.033 0.000 1.048 27 K CA 1.970 58.177 56.287 -0.133 0.000 0.926 27 K CB -0.128 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 -0.175 120.260 120.400 0.060 0.000 2.424 28 D HA 0.044 4.683 4.640 -0.001 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 0.267 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 -0.956 57.038 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 1.491 122.791 121.223 0.129 0.000 2.472 30 L HA 0.589 4.929 4.340 -0.001 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 1.474 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 2.622 123.861 121.223 0.027 0.000 2.433 31 L HA 0.328 4.667 4.340 -0.001 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 0.281 42.355 42.059 0.025 0.000 1.232 31 L HN 0.939 nan 8.230 nan 0.000 0.454 32 Q N 3.234 123.024 119.800 -0.017 0.000 2.250 32 Q HA 0.021 4.361 4.340 -0.001 0.000 0.200 32 Q C -0.220 175.783 176.000 0.004 0.000 0.941 32 Q CA 0.932 56.722 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 -0.001 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 1.951 116.458 114.554 -0.078 0.000 2.881 34 T HA 0.447 4.797 4.350 -0.001 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 -0.001 0.000 0.350 35 M C -1.837 174.203 176.300 -0.433 0.000 1.138 35 M CA -0.797 54.312 55.300 -0.319 0.000 1.040 35 M CB 0.256 32.695 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 4.895 4.340 -0.001 0.000 0.268 36 L C -0.277 176.358 176.870 -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 44.078 42.059 -0.804 0.000 1.303 36 L HN 0.686 nan 8.230 nan 0.000 0.411 37 R N 1.758 122.015 120.500 -0.405 0.000 2.308 37 R HA 0.521 4.861 4.340 -0.001 0.000 0.305 37 R C -0.706 175.417 176.300 -0.295 0.000 1.053 37 R CA -0.511 55.279 56.100 -0.517 0.000 0.957 37 R CB 1.565 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 0.153 120.079 119.914 0.020 0.000 2.540 38 V HA 0.300 4.419 4.120 -0.001 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 1.914 33.842 31.823 0.176 0.000 0.992 38 V HN 0.816 nan 8.190 nan 0.000 0.428 39 K N 2.013 122.685 120.400 0.454 0.000 2.025 39 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 39 K C 0.372 177.091 176.600 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 -0.424 120.020 120.400 0.072 0.000 2.469 40 D HA 0.157 4.797 4.640 -0.001 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 -0.062 0.000 0.882 40 D CB 1.944 42.728 40.800 -0.027 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 0.973 178.099 177.300 -0.290 0.000 1.147 41 P CA 0.713 63.574 63.100 -0.398 0.000 0.790 41 P CB 0.816 32.140 31.700 -0.627 0.000 0.780 42 K N 0.553 120.837 120.400 -0.192 0.000 2.025 42 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 42 K C 2.288 178.855 176.600 -0.056 0.000 1.049 42 K CA 1.327 57.549 56.287 -0.108 0.000 0.933 42 K CB -0.165 32.292 32.500 -0.072 0.000 0.714 42 K HN 0.142 nan 8.250 nan 0.000 0.438 43 K N 0.466 120.841 120.400 -0.042 0.000 2.057 43 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 43 K C 2.304 178.926 176.600 0.036 0.000 1.050 43 K CA 1.412 57.697 56.287 -0.003 0.000 0.935 43 K CB -0.013 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 1.618 117.337 115.700 0.032 0.000 2.368 44 S HA -0.067 4.402 4.470 -0.001 0.000 0.224 44 S C 1.976 176.711 174.600 0.225 0.000 1.029 44 S CA 0.969 59.261 58.200 0.154 0.000 0.988 44 S CB -0.227 63.058 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 -0.001 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 -0.075 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 -0.266 4.373 4.640 -0.001 0.000 0.197 46 D C 2.039 178.368 176.300 0.049 0.000 0.987 46 D CA 1.177 55.206 54.000 0.049 0.000 0.829 46 D CB -0.058 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 -0.171 4.355 4.527 -0.001 0.000 0.297 47 F C 1.744 177.382 175.800 -0.270 0.000 1.113 47 F CA 1.434 59.303 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 0.462 120.843 120.300 0.135 0.000 2.352 48 Y HA -0.170 4.379 4.550 -0.001 0.000 0.292 48 Y C 2.775 178.629 175.900 -0.076 0.000 1.136 48 Y CA 1.723 59.831 58.100 0.012 0.000 1.227 48 Y CB -1.071 37.427 38.460 0.064 0.000 0.991 48 Y HN 0.254 nan 8.280 nan 0.000 0.545 49 T N -2.470 112.123 114.554 0.065 0.000 2.925 49 T HA -0.015 4.334 4.350 -0.001 0.000 0.245 49 T C 1.997 176.694 174.700 -0.005 0.000 1.025 49 T CA 0.699 62.819 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 0.583 121.063 120.500 -0.033 0.000 2.057 50 R HA 0.032 4.372 4.340 -0.001 0.000 0.229 50 R C 2.364 178.613 176.300 -0.084 0.000 1.136 50 R CA 1.362 57.438 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 0.833 120.608 119.914 -0.230 0.000 2.302 51 V HA -0.141 3.978 4.120 -0.001 0.000 0.243 51 V C 2.151 178.127 176.094 -0.196 0.000 1.036 51 V CA 1.404 63.517 62.300 -0.311 0.000 1.020 51 V CB -0.236 31.122 31.823 -0.775 0.000 0.657 51 V HN 0.323 nan 8.190 nan 0.000 0.453 52 L N 0.096 121.146 121.223 -0.288 0.000 2.529 52 L HA 0.320 4.660 4.340 -0.001 0.000 0.223 52 L C 1.696 178.678 176.870 0.187 0.000 1.113 52 L CA 0.879 55.706 54.840 -0.022 0.000 0.861 52 L CB -0.205 41.824 42.059 -0.050 0.000 1.012 52 L HN 0.600 nan 8.230 nan 0.000 0.461 53 G N 0.268 109.131 108.800 0.106 0.000 2.136 53 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.242 53 G HA3 -0.276 3.683 3.960 -0.001 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 0.251 119.810 119.600 -0.069 0.000 2.197 54 M HA 0.485 4.965 4.480 -0.001 0.000 0.305 54 M C 0.439 176.709 176.300 -0.051 0.000 1.162 54 M CA 0.282 55.416 55.300 -0.278 0.000 1.099 54 M CB 0.940 33.325 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 -0.001 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 70.225 68.868 0.104 0.000 0.950 55 T HN 0.420 nan 8.240 nan 0.000 0.441 56 L N 5.766 127.055 121.223 0.109 0.000 2.407 56 L HA 0.382 4.722 4.340 -0.001 0.000 0.282 56 L C 0.913 177.890 176.870 0.178 0.000 1.110 56 L CA 0.078 55.010 54.840 0.153 0.000 0.863 56 L CB -0.404 41.753 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 4.536 4.170 -0.001 0.000 0.310 57 I C 0.137 176.394 176.117 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 1.923 121.866 119.800 0.239 0.000 2.574 58 Q HA 0.423 4.762 4.340 -0.001 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 1.631 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 2.286 122.771 120.400 0.142 0.000 2.443 59 K HA 0.846 5.165 4.320 -0.001 0.000 0.252 59 K C -1.674 174.907 176.600 -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 33.829 32.500 -0.017 0.000 1.185 59 K HN 0.754 nan 8.250 nan 0.000 0.425 60 C N 2.484 121.732 119.300 -0.086 0.000 2.626 60 C HA 0.565 5.025 4.460 -0.001 0.000 0.310 60 C C -1.370 173.436 174.990 -0.307 0.000 1.191 60 C CA -0.884 58.024 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 0.928 121.030 120.400 -0.497 0.000 2.481 61 D HA 0.484 5.124 4.640 -0.001 0.000 0.244 61 D C -1.339 174.485 176.300 -0.792 0.000 1.057 61 D CA -0.164 53.623 54.000 -0.355 0.000 0.848 61 D CB 1.920 42.718 40.800 -0.002 0.000 1.388 61 D HN 0.391 nan 8.370 nan 0.000 0.475 62 F N 1.790 121.416 119.950 -0.541 0.000 2.686 62 F HA 0.221 4.747 4.527 -0.001 0.000 0.365 62 F C -1.469 173.934 175.800 -0.662 0.000 1.196 62 F CA -1.560 56.052 58.000 -0.646 0.000 1.198 62 F CB 1.668 40.001 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 -0.864 119.650 120.570 -0.092 0.000 2.226 64 I HA -0.134 4.036 4.170 -0.001 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 -0.347 119.171 119.600 -0.137 0.000 2.556 65 M HA 0.050 4.529 4.480 -0.001 0.000 0.245 65 M C 0.163 176.361 176.300 -0.171 0.000 1.128 65 M CA 0.335 55.594 55.300 -0.069 0.000 1.069 65 M CB 0.043 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 -0.001 0.000 0.270 66 K C -1.099 174.769 176.600 -1.221 0.000 1.049 66 K CA 0.421 56.081 56.287 -1.046 0.000 0.769 66 K CB -2.155 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 -3.091 116.074 119.950 -1.309 0.000 2.654 67 F HA 0.696 5.223 4.527 -0.001 0.000 0.308 67 F C -0.689 174.985 175.800 -0.210 0.000 1.108 67 F CA -0.921 56.640 58.000 -0.732 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 2.314 118.203 115.700 0.313 0.000 2.566 68 S HA 0.820 5.289 4.470 -0.001 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 65.281 63.200 0.331 0.000 1.073 68 S HN 0.673 nan 8.310 nan 0.000 0.491 69 L N 2.322 123.576 121.223 0.052 0.000 2.362 69 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 69 L C -1.687 175.003 176.870 -0.300 0.000 0.998 69 L CA -0.697 54.129 54.840 -0.023 0.000 0.820 69 L CB 1.216 43.350 42.059 0.125 0.000 1.270 69 L HN 0.670 nan 8.230 nan 0.000 0.415 70 Y N 2.263 122.504 120.300 -0.099 0.000 2.331 70 Y HA 0.459 5.009 4.550 -0.001 0.000 0.334 70 Y C -0.534 175.244 175.900 -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 0.284 nan 8.280 nan 0.000 0.458 71 F N 4.454 124.478 119.950 0.124 0.000 2.404 71 F HA 0.564 5.090 4.527 -0.001 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 0.801 39.817 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 -0.001 0.000 0.274 72 L C -0.354 176.493 176.870 -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 0.745 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 -0.001 0.000 0.292 73 A C -1.862 175.659 177.584 -0.105 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 0.454 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 -0.001 0.000 0.336 74 Y C 0.447 176.394 175.900 0.079 0.000 1.237 74 Y CA 0.456 58.601 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 0.520 120.846 120.200 0.212 0.000 2.336 75 E HA 0.157 4.507 4.350 -0.001 0.000 0.267 75 E C -1.235 175.502 176.600 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 0.289 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 -0.001 0.000 0.252 76 D C 0.751 177.130 176.300 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 2.537 122.993 120.400 0.094 0.000 2.218 77 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 77 K C 1.077 177.670 176.600 -0.012 0.000 1.046 77 K CA 0.906 57.225 56.287 0.054 0.000 0.933 77 K CB 0.090 32.618 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 -0.001 0.000 0.183 78 N C 0.522 175.965 175.510 -0.112 0.000 1.073 78 N CA 0.956 53.977 53.050 -0.048 0.000 0.911 78 N CB 0.084 38.560 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 -0.001 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 0.444 41.254 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 -0.001 0.000 0.285 80 I C -1.933 173.835 176.117 -0.581 0.000 1.129 80 I CA -1.500 59.280 61.300 -0.866 0.000 1.397 80 I CB 0.188 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 0.102 177.286 177.300 -0.193 0.000 1.200 81 P CA -0.041 62.858 63.100 -0.334 0.000 0.772 81 P CB 0.664 32.212 31.700 -0.253 0.000 0.855 82 K N 0.754 121.073 120.400 -0.135 0.000 2.137 82 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 82 K C 0.232 176.795 176.600 -0.062 0.000 1.052 82 K CA 0.737 56.972 56.287 -0.088 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 -0.001 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 30.987 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 -0.001 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 -0.001 0.000 0.204 85 D C 1.747 178.051 176.300 0.007 0.000 0.982 85 D CA 1.100 55.097 54.000 -0.004 0.000 0.857 85 D CB -0.022 40.776 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 -0.001 0.000 0.192 86 E C 1.853 178.483 176.600 0.051 0.000 0.987 86 E CA 0.476 56.887 56.400 0.019 0.000 0.841 86 E CB 0.202 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 0.585 121.002 120.400 0.029 0.000 2.103 87 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 87 K C 2.033 178.706 176.600 0.122 0.000 1.052 87 K CA 0.830 57.160 56.287 0.070 0.000 0.945 87 K CB 0.008 32.518 32.500 0.016 0.000 0.722 87 K HN 0.130 nan 8.250 nan 0.000 0.443 88 I N 1.207 121.802 120.570 0.042 0.000 2.179 88 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 88 I C 2.453 178.561 176.117 -0.015 0.000 1.088 88 I CA 1.303 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 -0.377 122.460 122.820 0.030 0.000 2.015 89 A HA -0.244 4.075 4.320 -0.001 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 18.077 19.000 0.037 0.000 0.806 89 A HN 0.680 nan 8.150 nan 0.000 0.448 90 W N 0.490 121.750 121.300 -0.067 0.000 2.441 90 W HA 0.045 4.704 4.660 -0.001 0.000 0.302 90 W C 2.368 178.842 176.519 -0.075 0.000 1.191 90 W CA 1.737 59.050 57.345 -0.054 0.000 1.327 90 W CB -0.182 29.255 29.460 -0.038 0.000 1.128 90 W HN 0.297 nan 8.180 nan 0.000 0.522 91 A N 0.422 123.277 122.820 0.058 0.000 1.902 91 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 91 A C 1.951 179.310 177.584 -0.376 0.000 1.181 91 A CA 1.715 53.622 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 0.509 121.546 121.223 -0.311 0.000 2.599 92 L HA 0.002 4.341 4.340 -0.001 0.000 0.230 92 L C 1.745 178.492 176.870 -0.205 0.000 1.141 92 L CA 0.817 55.485 54.840 -0.287 0.000 0.877 92 L CB 0.018 41.932 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 -0.001 0.000 0.232 93 S C 0.747 175.192 174.600 -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 3.261 123.539 120.500 -0.370 0.000 2.539 94 R HA 0.388 4.728 4.340 -0.001 0.000 0.275 94 R C 0.299 176.486 176.300 -0.188 0.000 1.077 94 R CA -0.128 55.751 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 -0.323 120.004 120.400 -0.120 0.000 2.106 95 K HA 0.623 4.943 4.320 -0.001 0.000 0.246 95 K C -0.200 176.386 176.600 -0.023 0.000 0.987 95 K CA -0.322 55.932 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 -0.111 122.712 122.820 0.005 0.000 2.800 96 A HA -0.142 4.178 4.320 -0.001 0.000 0.292 96 A C 0.173 177.777 177.584 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 -2.389 112.175 114.554 0.017 0.000 2.952 97 T HA 0.767 5.116 4.350 -0.001 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 1.150 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 0.507 4.846 4.340 -0.001 0.000 0.283 98 L C -0.089 176.647 176.870 -0.225 0.000 1.013 98 L CA -0.403 54.333 54.840 -0.174 0.000 0.816 98 L CB 1.411 43.292 42.059 -0.296 0.000 1.236 98 L HN 0.933 nan 8.230 nan 0.000 0.419 99 E N 5.379 125.395 120.200 -0.307 0.000 2.063 99 E HA 0.333 4.682 4.350 -0.001 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 4.137 125.185 121.223 -0.292 0.000 2.281 100 L HA 0.280 4.620 4.340 -0.001 0.000 0.285 100 L C 0.065 176.938 176.870 0.004 0.000 1.074 100 L CA -0.347 54.414 54.840 -0.131 0.000 0.817 100 L CB 1.239 43.269 42.059 -0.048 0.000 1.168 100 L HN 0.472 nan 8.230 nan 0.000 0.434 101 T N 2.162 116.696 114.554 -0.033 0.000 2.743 101 T HA 0.178 4.527 4.350 -0.001 0.000 0.292 101 T C -0.322 174.503 174.700 0.207 0.000 0.972 101 T CA -0.246 61.880 62.100 0.042 0.000 0.967 101 T CB 0.249 69.026 68.868 -0.152 0.000 0.926 101 T HN 0.423 nan 8.240 nan 0.000 0.459 102 H N 4.707 123.951 119.070 0.289 0.000 2.581 102 H HA 0.261 4.817 4.556 -0.001 0.000 0.308 102 H C -0.596 174.966 175.328 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 30.565 29.762 0.536 0.000 1.396 102 H HN 0.412 nan 8.280 nan 0.000 0.467 103 N N 5.615 124.374 118.700 0.098 0.000 2.408 103 N HA -0.038 4.702 4.740 -0.001 0.000 0.257 103 N C -0.399 175.047 175.510 -0.106 0.000 1.064 103 N CA -0.317 52.733 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 1.429 122.529 121.300 -0.333 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 -0.686 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 3.564 3.960 -0.001 0.000 0.226 105 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.226 105 G C 1.153 176.153 174.900 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 -0.132 114.546 114.554 0.207 0.000 2.833 106 T HA -0.013 4.336 4.350 -0.001 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 -0.319 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 -0.001 0.000 0.195 107 E C 1.835 178.472 176.600 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 0.511 120.953 120.400 0.070 0.000 2.240 108 D HA -0.069 4.571 4.640 -0.001 0.000 0.206 108 D C 0.182 176.499 176.300 0.027 0.000 0.963 108 D CA 0.564 54.590 54.000 0.043 0.000 0.863 108 D CB -0.203 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 1.367 121.782 120.400 0.026 0.000 2.348 109 D HA -0.047 4.593 4.640 -0.001 0.000 0.259 109 D C 1.121 177.415 176.300 -0.011 0.000 1.296 109 D CA 0.086 54.089 54.000 0.005 0.000 0.931 109 D CB 1.166 41.964 40.800 -0.003 0.000 1.067 109 D HN -0.161 nan 8.370 nan 0.000 0.503 110 E N 1.866 122.060 120.200 -0.009 0.000 2.204 110 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 110 E C 1.648 178.233 176.600 -0.025 0.000 0.990 110 E CA 1.663 58.055 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 -2.166 112.371 114.554 -0.028 0.000 3.067 111 T HA 0.005 4.355 4.350 -0.001 0.000 0.257 111 T C 1.022 175.687 174.700 -0.058 0.000 1.105 111 T CA -0.181 61.898 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 4.771 4.340 -0.001 0.000 0.249 112 Q C -0.614 175.279 176.000 -0.177 0.000 0.957 112 Q CA 0.151 55.872 55.803 -0.137 0.000 0.882 112 Q CB 1.243 29.893 28.738 -0.146 0.000 1.235 112 Q HN 0.631 nan 8.270 nan 0.000 0.439 113 S N 2.314 117.856 115.700 -0.264 0.000 2.565 113 S HA 0.466 4.935 4.470 -0.001 0.000 0.274 113 S C -1.529 172.882 174.600 -0.316 0.000 1.144 113 S CA -0.835 57.211 58.200 -0.257 0.000 0.849 113 S CB 0.317 63.449 63.200 -0.114 0.000 1.103 113 S HN 0.422 nan 8.310 nan 0.000 0.455 114 Y N 1.365 121.648 120.300 -0.029 0.000 2.432 114 Y HA 0.493 5.043 4.550 -0.001 0.000 0.322 114 Y C 1.023 176.904 175.900 -0.032 0.000 1.246 114 Y CA -0.490 57.602 58.100 -0.013 0.000 1.268 114 Y CB 0.695 39.158 38.460 0.005 0.000 1.276 114 Y HN 0.839 nan 8.280 nan 0.000 0.499 115 H N 2.738 121.881 119.070 0.121 0.000 2.562 115 H HA 0.093 4.648 4.556 -0.001 0.000 0.314 115 H C 0.158 175.505 175.328 0.031 0.000 1.079 115 H CA -0.503 55.564 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 -0.001 0.000 0.188 116 N C 1.297 176.668 175.510 -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 0.151 108.581 108.800 -0.617 0.000 2.184 117 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.264 117 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.264 117 G C 0.506 175.204 174.900 -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 0.470 118.843 118.700 -0.545 0.000 2.235 118 N HA 0.226 4.966 4.740 -0.001 0.000 0.209 118 N C 0.523 175.858 175.510 -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 0.786 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 -0.001 0.000 0.283 119 S C -0.849 173.858 174.600 0.178 0.000 1.127 119 S CA -0.957 57.272 58.200 0.050 0.000 0.863 119 S CB 2.535 65.795 63.200 0.100 0.000 1.121 119 S HN -0.030 nan 8.310 nan 0.000 0.479 120 D N 2.731 123.187 120.400 0.094 0.000 2.487 120 D HA 0.135 4.774 4.640 -0.001 0.000 0.243 120 D C -1.969 174.322 176.300 -0.014 0.000 1.154 120 D CA -0.179 53.850 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 0.396 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 -0.441 62.663 63.100 0.005 0.000 0.792 121 P CB 1.175 32.846 31.700 -0.048 0.000 0.925 122 R N 1.328 121.878 120.500 0.085 0.000 2.560 122 R HA 0.645 4.985 4.340 -0.001 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 0.889 31.180 30.300 -0.015 0.000 1.073 122 R HN 0.725 nan 8.270 nan 0.000 0.527 123 G N 1.323 110.141 108.800 0.031 0.000 3.326 123 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.138 123 G HA3 -0.030 3.930 3.960 -0.001 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 3.077 122.990 119.950 -0.061 0.000 2.553 124 F HA 0.507 5.034 4.527 -0.001 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 3.240 111.414 108.800 -1.043 0.000 2.865 125 G HA2 0.195 4.154 3.960 -0.001 0.000 0.204 125 G HA3 0.195 4.154 3.960 -0.001 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 0.932 nan 8.290 nan 0.000 0.631 126 H N -1.084 117.353 119.070 -1.056 0.000 2.904 126 H HA 0.379 4.934 4.556 -0.001 0.000 0.290 126 H C -1.340 173.933 175.328 -0.091 0.000 1.437 126 H CA -0.816 55.004 56.048 -0.380 0.000 1.147 126 H CB 0.509 30.389 29.762 0.196 0.000 1.824 126 H HN 0.333 nan 8.280 nan 0.000 0.505 127 I N -0.730 120.064 120.570 0.372 0.000 2.863 127 I HA 0.876 5.046 4.170 -0.001 0.000 0.311 127 I C -0.020 176.298 176.117 0.335 0.000 1.026 127 I CA -1.053 60.438 61.300 0.319 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 4.008 112.955 108.800 0.245 0.000 2.638 128 G HA2 0.661 4.620 3.960 -0.001 0.000 0.302 128 G HA3 0.661 4.620 3.960 -0.001 0.000 0.302 128 G C -1.160 173.819 174.900 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 -0.001 0.000 0.291 129 I C 0.526 176.661 176.117 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 7.064 129.884 122.820 -0.000 0.000 2.320 130 A HA 0.669 4.988 4.320 -0.001 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 0.543 120.433 119.914 -0.039 0.000 3.001 131 V HA 0.645 4.764 4.120 -0.001 0.000 0.314 131 V C -2.507 173.562 176.094 -0.042 0.000 1.099 131 V CA -1.912 60.359 62.300 -0.048 0.000 0.989 131 V CB 1.535 33.336 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 -0.224 177.068 177.300 -0.014 0.000 1.150 132 P CA 1.369 64.452 63.100 -0.028 0.000 0.814 132 P CB 0.198 31.880 31.700 -0.030 0.000 0.787 133 D N -1.641 118.746 120.400 -0.023 0.000 2.478 133 D HA 0.072 4.712 4.640 -0.001 0.000 0.240 133 D C 0.866 177.146 176.300 -0.034 0.000 1.364 133 D CA -0.404 53.598 54.000 0.004 0.000 0.987 133 D CB 1.376 42.184 40.800 0.014 0.000 1.328 133 D HN -0.352 nan 8.370 nan 0.000 0.584 134 V N 3.823 123.703 119.914 -0.057 0.000 2.343 134 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 134 V C 1.658 177.604 176.094 -0.246 0.000 1.051 134 V CA 1.556 63.747 62.300 -0.183 0.000 1.036 134 V CB -0.742 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 1.429 121.705 120.300 -0.040 0.000 2.163 135 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 135 Y C 2.932 178.787 175.900 -0.075 0.000 1.136 135 Y CA 1.771 59.844 58.100 -0.046 0.000 1.147 135 Y CB -0.776 37.660 38.460 -0.040 0.000 0.987 135 Y HN 0.396 nan 8.280 nan 0.000 0.509 136 S N -0.246 115.485 115.700 0.051 0.000 2.387 136 S HA -0.127 4.342 4.470 -0.001 0.000 0.226 136 S C 2.242 176.744 174.600 -0.164 0.000 1.026 136 S CA 0.644 58.822 58.200 -0.037 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 -0.001 0.000 0.217 137 A C 2.444 179.523 177.584 -0.842 0.000 1.181 137 A CA 1.588 53.296 52.037 -0.549 0.000 0.623 137 A CB -1.499 17.235 19.000 -0.443 0.000 0.818 137 A HN 0.700 nan 8.150 nan 0.000 0.443 138 C N -0.778 118.317 119.300 -0.342 0.000 2.446 138 C HA 0.015 4.475 4.460 -0.001 0.000 0.279 138 C C 2.629 177.672 174.990 0.089 0.000 1.366 138 C CA 1.060 60.104 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 1.312 121.692 120.400 -0.033 0.000 2.057 139 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 139 K C 2.354 178.959 176.600 0.008 0.000 1.049 139 K CA 1.342 57.627 56.287 -0.002 0.000 0.931 139 K CB -0.276 32.216 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 -0.001 0.000 0.232 140 R C 2.086 178.442 176.300 0.093 0.000 1.126 140 R CA 1.431 57.500 56.100 -0.052 0.000 0.963 140 R CB -0.280 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 -0.001 0.000 0.299 141 F C 2.223 178.138 175.800 0.192 0.000 1.096 141 F CA 1.234 59.287 58.000 0.089 0.000 1.255 141 F CB -0.840 38.199 39.000 0.064 0.000 0.997 141 F HN 0.174 nan 8.300 nan 0.000 0.479 142 E N -0.004 120.474 120.200 0.465 0.000 2.051 142 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 142 E C 2.126 178.839 176.600 0.190 0.000 0.991 142 E CA 1.326 57.926 56.400 0.334 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 0.447 120.729 120.200 0.137 0.000 2.085 143 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 143 E C 1.881 178.537 176.600 0.094 0.000 0.994 143 E CA 0.793 57.246 56.400 0.089 0.000 0.801 143 E CB -0.031 29.705 29.700 0.061 0.000 0.743 143 E HN 0.255 nan 8.360 nan 0.000 0.453 144 L N -0.260 121.036 121.223 0.120 0.000 2.610 144 L HA 0.101 4.441 4.340 -0.001 0.000 0.232 144 L C 1.204 178.134 176.870 0.099 0.000 1.149 144 L CA 0.308 55.207 54.840 0.098 0.000 0.872 144 L CB -0.325 41.791 42.059 0.095 0.000 0.992 144 L HN 0.277 nan 8.230 nan 0.000 0.447 145 G N 0.587 109.462 108.800 0.124 0.000 2.176 145 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.252 145 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.252 145 G C 0.186 175.156 174.900 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 0.934 120.927 119.914 0.132 0.000 2.715 146 V HA 0.292 4.412 4.120 -0.001 0.000 0.299 146 V C 0.839 176.944 176.094 0.017 0.000 1.054 146 V CA -0.363 61.960 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 3.840 124.211 120.400 -0.049 0.000 2.276 147 K HA 0.405 4.725 4.320 -0.001 0.000 0.283 147 K C -0.800 175.721 176.600 -0.132 0.000 1.044 147 K CA 0.087 56.367 56.287 -0.013 0.000 0.944 147 K CB 0.632 33.109 32.500 -0.038 0.000 1.012 147 K HN 0.389 nan 8.250 nan 0.000 0.472 148 F N 0.943 120.867 119.950 -0.043 0.000 2.450 148 F HA 0.155 4.682 4.527 -0.001 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 1.179 121.044 119.914 -0.082 0.000 2.795 149 V HA 0.082 4.201 4.120 -0.001 0.000 0.243 149 V C 0.154 176.158 176.094 -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 1.101 121.519 120.400 0.029 0.000 2.619 150 K HA 0.310 4.630 4.320 -0.001 0.000 0.251 150 K C -0.886 175.827 176.600 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 3.658 124.090 120.400 0.054 0.000 2.168 151 K HA 0.142 4.462 4.320 -0.001 0.000 0.258 151 K C -1.944 174.641 176.600 -0.025 0.000 1.010 151 K CA -1.868 54.372 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 0.302 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 -1.428 118.998 120.400 0.044 0.000 2.388 153 D HA 0.074 4.713 4.640 -0.001 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 -0.182 40.693 40.800 0.124 0.000 0.962 153 D HN 0.185 nan 8.370 nan 0.000 0.502 154 D N 0.265 120.677 120.400 0.019 0.000 2.210 154 D HA 0.472 5.112 4.640 -0.001 0.000 0.249 154 D C 1.290 177.605 176.300 0.025 0.000 1.062 154 D CA 0.233 54.240 54.000 0.012 0.000 0.891 154 D CB 1.629 42.428 40.800 -0.002 0.000 1.186 154 D HN 0.153 nan 8.370 nan 0.000 0.432 155 G N 1.633 110.446 108.800 0.021 0.000 2.725 155 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 155 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 155 G C 0.766 175.685 174.900 0.033 0.000 1.357 155 G CA 0.183 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 -0.529 119.893 120.400 0.036 0.000 2.057 156 K HA 0.133 4.453 4.320 -0.001 0.000 0.206 156 K C 1.531 178.158 176.600 0.045 0.000 1.050 156 K CA 1.162 57.471 56.287 0.037 0.000 0.935 156 K CB -0.157 32.365 32.500 0.036 0.000 0.715 156 K HN 0.497 nan 8.250 nan 0.000 0.439 157 M N 3.346 122.978 119.600 0.054 0.000 2.319 157 M HA 0.111 4.590 4.480 -0.001 0.000 0.343 157 M C -0.743 175.591 176.300 0.056 0.000 1.364 157 M CA -0.155 55.180 55.300 0.058 0.000 1.292 157 M CB 1.044 33.687 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 -0.001 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 1.041 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 0.577 109.407 108.800 0.051 0.000 2.136 159 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 159 G HA3 -0.243 3.716 3.960 -0.001 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 -0.075 0.000 0.682 159 G HN 0.445 nan 8.290 nan 0.000 0.522 160 L N 0.156 121.312 121.223 -0.111 0.000 2.410 160 L HA 0.934 5.273 4.340 -0.001 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 1.863 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 3.561 126.286 122.820 -0.158 0.000 2.430 161 A HA 0.894 5.213 4.320 -0.001 0.000 0.300 161 A C -1.725 175.724 177.584 -0.226 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 0.468 120.381 119.950 -0.061 0.000 2.562 162 F HA 0.547 5.074 4.527 -0.001 0.000 0.319 162 F C 0.083 175.720 175.800 -0.272 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 -0.378 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 4.861 4.170 -0.001 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 1.659 121.331 119.800 -0.214 0.000 2.345 164 Q HA 0.297 4.636 4.340 -0.001 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 1.165 121.320 120.400 -0.407 0.000 2.451 165 D HA 0.172 4.811 4.640 -0.001 0.000 0.259 165 D C -1.970 173.934 176.300 -0.661 0.000 1.201 165 D CA -1.861 51.502 54.000 -1.062 0.000 1.028 165 D CB 0.245 40.683 40.800 -0.603 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 0.071 177.281 177.300 -0.151 0.000 1.146 166 P CA 1.333 64.260 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 -2.631 117.705 120.400 -0.107 0.000 2.349 167 D HA 0.195 4.835 4.640 -0.001 0.000 0.215 167 D C 1.375 177.521 176.300 -0.258 0.000 1.016 167 D CA 0.836 54.759 54.000 -0.128 0.000 0.870 167 D CB -0.207 40.545 40.800 -0.080 0.000 0.917 167 D HN 0.081 nan 8.370 nan 0.000 0.524 168 G N -0.306 108.386 108.800 -0.180 0.000 2.176 168 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.232 168 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.232 168 G C -0.228 174.691 174.900 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 -0.100 120.291 120.300 0.151 0.000 2.511 169 Y HA 0.475 5.025 4.550 -0.001 0.000 0.332 169 Y C 0.817 176.954 175.900 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 0.262 0.000 1.271 169 Y HN 0.189 nan 8.280 nan 0.000 0.550 170 W N 4.310 125.777 121.300 0.279 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 0.283 0.000 1.243 170 W CA -1.232 56.247 57.345 0.223 0.000 1.210 170 W CB 0.229 29.802 29.460 0.188 0.000 1.149 170 W HN 0.229 nan 8.180 nan 0.000 0.562 171 I N 2.032 122.844 120.570 0.404 0.000 2.478 171 I HA 0.126 4.296 4.170 -0.001 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 1.866 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 6.671 126.773 120.200 -0.163 0.000 2.289 172 E HA 0.371 4.721 4.350 -0.001 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 6.744 127.107 120.570 -0.344 0.000 2.355 173 I HA 0.297 4.467 4.170 -0.001 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 0.440 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 4.313 125.476 121.223 -0.101 0.000 2.415 174 L HA 0.740 5.079 4.340 -0.001 0.000 0.256 174 L C -0.708 176.131 176.870 -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 44.240 42.059 -0.082 0.000 1.405 174 L HN 0.334 nan 8.230 nan 0.000 0.410 175 N N 1.140 119.817 118.700 -0.039 0.000 2.476 175 N HA 0.496 5.235 4.740 -0.001 0.000 0.257 175 N C -2.175 173.330 175.510 -0.008 0.000 0.970 175 N CA -2.354 50.685 53.050 -0.019 0.000 0.938 175 N CB 1.940 40.424 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 0.449 177.752 177.300 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 -0.001 0.000 0.188 177 N C 0.820 176.340 175.510 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 -0.908 119.503 120.400 0.019 0.000 2.533 178 K HA 0.242 4.561 4.320 -0.001 0.000 0.202 178 K C 0.816 177.433 176.600 0.027 0.000 1.096 178 K CA -0.160 56.145 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 -0.001 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 -1.345 121.488 122.820 0.022 0.000 2.024 180 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 180 A C 2.152 179.750 177.584 0.022 0.000 1.164 180 A CA 2.189 54.239 52.037 0.021 0.000 0.643 180 A CB -1.289 17.721 19.000 0.018 0.000 0.806 180 A HN 0.530 nan 8.150 nan 0.000 0.451 181 T N -0.337 114.232 114.554 0.024 0.000 2.867 181 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 181 T C 1.723 176.441 174.700 0.029 0.000 1.057 181 T CA 1.330 63.445 62.100 0.025 0.000 1.136 181 T CB -0.173 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 -0.838 120.404 121.223 0.032 0.000 2.253 182 L HA 0.324 4.663 4.340 -0.001 0.000 0.205 182 L C 0.884 177.774 176.870 0.033 0.000 1.078 182 L CA 0.397 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 -0.001 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