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 1zwz_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAPNPKAFPL ADAALTQQIL DVVQQAANLR QLKKGANEAT KTLNRGISEF DATA SEQUENCE IIMAADCEPI EILLHLPLLC EDKNVPYVFV PSRVALGRAC GVSRPVIAAS DATA SEQUENCE ITTNDASAIK TQIYAVKDKI ETLLI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.210 58.200 0.016 0.000 1.107 4 S CB 0.000 63.211 63.200 0.019 0.000 0.593 5 A N 3.201 126.029 122.820 0.012 0.000 2.386 5 A HA 0.683 5.003 4.320 -0.000 0.000 0.248 5 A C -2.497 175.092 177.584 0.008 0.000 1.082 5 A CA -1.065 50.978 52.037 0.010 0.000 0.789 5 A CB -0.713 18.290 19.000 0.006 0.000 1.025 5 A HN 0.482 nan 8.150 nan 0.000 0.490 6 P HA 0.015 nan 4.420 nan 0.000 0.262 6 P C -0.164 177.119 177.300 -0.029 0.000 1.182 6 P CA 0.205 63.301 63.100 -0.007 0.000 0.761 6 P CB 0.096 31.791 31.700 -0.009 0.000 0.795 7 N N 4.414 123.087 118.700 -0.045 0.000 2.412 7 N HA -0.029 4.711 4.740 -0.000 0.000 0.254 7 N C -1.231 174.226 175.510 -0.089 0.000 1.232 7 N CA -0.950 52.065 53.050 -0.058 0.000 0.880 7 N CB 0.340 38.791 38.487 -0.060 0.000 1.076 7 N HN 0.284 nan 8.380 nan 0.000 0.458 8 P HA -0.157 nan 4.420 nan 0.000 0.221 8 P C 0.082 177.336 177.300 -0.076 0.000 1.145 8 P CA 1.398 64.465 63.100 -0.054 0.000 0.795 8 P CB 0.204 31.883 31.700 -0.035 0.000 0.775 9 K N -0.732 119.606 120.400 -0.104 0.000 2.459 9 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 9 K C 0.847 177.267 176.600 -0.300 0.000 1.030 9 K CA 0.067 56.285 56.287 -0.115 0.000 1.026 9 K CB 0.055 32.520 32.500 -0.058 0.000 0.809 9 K HN 0.016 nan 8.250 nan 0.000 0.504 10 A N 1.948 124.453 122.820 -0.524 0.000 2.990 10 A HA 0.167 4.487 4.320 -0.000 0.000 0.282 10 A C -0.806 176.333 177.584 -0.740 0.000 1.688 10 A CA -0.096 51.130 52.037 -1.353 0.000 1.391 10 A CB -0.867 17.556 19.000 -0.961 0.000 1.112 10 A HN 0.250 nan 8.150 nan 0.000 0.588 11 F N 4.100 123.754 119.950 -0.493 0.000 2.540 11 F HA 0.714 5.241 4.527 -0.000 0.000 0.317 11 F C -2.577 173.427 175.800 0.340 0.000 1.104 11 F CA -2.409 55.585 58.000 -0.009 0.000 0.913 11 F CB 2.333 41.335 39.000 0.003 0.000 1.170 11 F HN 0.248 nan 8.300 nan 0.000 0.450 12 P HA 0.311 nan 4.420 nan 0.000 0.284 12 P C -1.566 175.611 177.300 -0.206 0.000 1.258 12 P CA -0.491 62.017 63.100 -0.987 0.000 0.824 12 P CB 2.047 33.063 31.700 -1.140 0.000 1.038 13 L N 1.916 123.051 121.223 -0.147 0.000 2.287 13 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 13 L C -0.074 176.775 176.870 -0.034 0.000 1.022 13 L CA -0.784 54.053 54.840 -0.004 0.000 0.814 13 L CB 0.550 42.613 42.059 0.008 0.000 1.217 13 L HN 0.480 nan 8.230 nan 0.000 0.420 14 A N 3.672 126.486 122.820 -0.009 0.000 2.511 14 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 14 A C -0.063 177.513 177.584 -0.013 0.000 1.069 14 A CA -0.145 51.874 52.037 -0.029 0.000 0.763 14 A CB -0.330 18.656 19.000 -0.023 0.000 1.001 14 A HN 0.848 nan 8.150 nan 0.000 0.498 15 D N 1.866 122.253 120.400 -0.023 0.000 2.393 15 D HA 0.358 4.998 4.640 -0.000 0.000 0.246 15 D C 1.239 177.535 176.300 -0.007 0.000 1.275 15 D CA 0.167 54.160 54.000 -0.012 0.000 0.979 15 D CB 0.254 41.045 40.800 -0.015 0.000 1.101 15 D HN 0.449 nan 8.370 nan 0.000 0.505 16 A N 0.176 122.995 122.820 -0.003 0.000 1.892 16 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 16 A C 2.234 179.815 177.584 -0.004 0.000 1.188 16 A CA 3.059 55.096 52.037 -0.000 0.000 0.631 16 A CB -1.461 17.540 19.000 0.001 0.000 0.822 16 A HN 0.736 nan 8.150 nan 0.000 0.447 17 A N -0.775 122.039 122.820 -0.009 0.000 1.877 17 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 17 A C 2.150 179.723 177.584 -0.017 0.000 1.186 17 A CA 1.821 53.851 52.037 -0.012 0.000 0.620 17 A CB -0.620 18.371 19.000 -0.015 0.000 0.822 17 A HN 0.786 nan 8.150 nan 0.000 0.443 18 L N -0.496 120.713 121.223 -0.025 0.000 2.156 18 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 18 L C 2.343 179.198 176.870 -0.026 0.000 1.095 18 L CA 2.537 57.355 54.840 -0.038 0.000 0.770 18 L CB -0.982 41.043 42.059 -0.056 0.000 0.914 18 L HN 0.346 nan 8.230 nan 0.000 0.439 19 T N -0.692 113.855 114.554 -0.011 0.000 2.708 19 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 19 T C 1.823 176.528 174.700 0.008 0.000 1.037 19 T CA 1.510 63.613 62.100 0.005 0.000 1.146 19 T CB -0.114 68.762 68.868 0.013 0.000 0.865 19 T HN 0.352 nan 8.240 nan 0.000 0.435 20 Q N 0.909 120.711 119.800 0.003 0.000 2.084 20 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 20 Q C 2.306 178.308 176.000 0.005 0.000 0.978 20 Q CA 1.387 57.193 55.803 0.005 0.000 0.844 20 Q CB -0.555 28.185 28.738 0.002 0.000 0.898 20 Q HN 0.656 nan 8.270 nan 0.000 0.426 21 Q N 0.119 119.917 119.800 -0.005 0.000 2.096 21 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 21 Q C 2.084 178.087 176.000 0.005 0.000 0.982 21 Q CA 1.171 56.969 55.803 -0.009 0.000 0.850 21 Q CB -0.071 28.650 28.738 -0.029 0.000 0.901 21 Q HN 0.371 nan 8.270 nan 0.000 0.422 22 I N 0.405 120.979 120.570 0.007 0.000 2.202 22 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 22 I C 2.221 178.387 176.117 0.081 0.000 1.091 22 I CA 0.894 62.226 61.300 0.053 0.000 1.368 22 I CB -0.194 37.837 38.000 0.051 0.000 1.058 22 I HN 0.265 nan 8.210 nan 0.000 0.410 23 L N 0.292 121.545 121.223 0.049 0.000 2.083 23 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 23 L C 2.190 179.082 176.870 0.035 0.000 1.083 23 L CA 1.585 56.449 54.840 0.041 0.000 0.752 23 L CB -0.674 41.401 42.059 0.028 0.000 0.899 23 L HN 0.324 nan 8.230 nan 0.000 0.433 24 D N -0.261 120.158 120.400 0.030 0.000 2.117 24 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 24 D C 2.097 178.417 176.300 0.032 0.000 0.982 24 D CA 0.917 54.931 54.000 0.024 0.000 0.828 24 D CB 0.210 41.019 40.800 0.015 0.000 0.967 24 D HN 0.006 nan 8.370 nan 0.000 0.464 25 V N -0.178 119.769 119.914 0.055 0.000 2.427 25 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 25 V C 2.572 178.709 176.094 0.071 0.000 1.051 25 V CA 1.057 63.404 62.300 0.079 0.000 1.048 25 V CB -0.207 31.700 31.823 0.140 0.000 0.666 25 V HN 0.165 nan 8.190 nan 0.000 0.456 26 V N -0.099 119.859 119.914 0.073 0.000 2.332 26 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 26 V C 2.443 178.539 176.094 0.004 0.000 1.055 26 V CA 2.510 64.825 62.300 0.026 0.000 1.038 26 V CB -0.643 31.196 31.823 0.026 0.000 0.651 26 V HN 0.640 nan 8.190 nan 0.000 0.450 27 Q N -0.494 119.312 119.800 0.011 0.000 2.084 27 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 27 Q C 2.324 178.323 176.000 -0.002 0.000 0.978 27 Q CA 1.989 57.794 55.803 0.003 0.000 0.844 27 Q CB -0.085 28.656 28.738 0.006 0.000 0.898 27 Q HN 0.711 nan 8.270 nan 0.000 0.426 28 Q N -0.352 119.449 119.800 0.002 0.000 2.084 28 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 28 Q C 2.081 178.074 176.000 -0.012 0.000 0.978 28 Q CA 1.339 57.140 55.803 -0.003 0.000 0.844 28 Q CB -0.164 28.575 28.738 0.001 0.000 0.898 28 Q HN 0.480 nan 8.270 nan 0.000 0.426 29 A N 1.044 123.855 122.820 -0.016 0.000 1.969 29 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 29 A C 2.272 179.834 177.584 -0.037 0.000 1.169 29 A CA 1.461 53.477 52.037 -0.035 0.000 0.635 29 A CB -0.678 18.287 19.000 -0.059 0.000 0.810 29 A HN 0.392 nan 8.150 nan 0.000 0.445 30 A N 0.538 123.340 122.820 -0.030 0.000 1.877 30 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 30 A C 1.885 179.457 177.584 -0.021 0.000 1.186 30 A CA 1.760 53.781 52.037 -0.027 0.000 0.620 30 A CB -0.907 18.081 19.000 -0.021 0.000 0.822 30 A HN 0.707 nan 8.150 nan 0.000 0.443 31 N N -0.174 118.516 118.700 -0.017 0.000 2.149 31 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 31 N C 1.346 176.846 175.510 -0.017 0.000 1.019 31 N CA 1.305 54.346 53.050 -0.014 0.000 0.857 31 N CB -0.245 38.236 38.487 -0.011 0.000 0.997 31 N HN 0.430 nan 8.380 nan 0.000 0.426 32 L N 0.228 121.439 121.223 -0.020 0.000 2.558 32 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 32 L C 0.052 176.907 176.870 -0.025 0.000 1.128 32 L CA 0.138 54.965 54.840 -0.022 0.000 0.868 32 L CB -0.082 41.962 42.059 -0.025 0.000 1.006 32 L HN 0.143 nan 8.230 nan 0.000 0.454 33 R N 0.540 121.024 120.500 -0.027 0.000 3.332 33 R HA -0.207 4.133 4.340 -0.000 0.000 0.263 33 R C 0.543 176.822 176.300 -0.035 0.000 1.053 33 R CA 0.342 56.425 56.100 -0.029 0.000 0.705 33 R CB -1.867 28.419 30.300 -0.023 0.000 1.166 33 R HN 0.401 nan 8.270 nan 0.000 0.427 34 Q N 0.786 120.559 119.800 -0.045 0.000 2.211 34 Q HA 0.305 4.645 4.340 -0.000 0.000 0.301 34 Q C -1.176 174.776 176.000 -0.080 0.000 0.884 34 Q CA -0.347 55.422 55.803 -0.057 0.000 1.115 34 Q CB 0.635 29.339 28.738 -0.057 0.000 1.217 34 Q HN 0.258 nan 8.270 nan 0.000 0.451 35 L N 0.137 121.316 121.223 -0.073 0.000 2.493 35 L HA 0.515 4.855 4.340 -0.000 0.000 0.265 35 L C -1.849 174.979 176.870 -0.070 0.000 0.954 35 L CA -0.378 54.409 54.840 -0.088 0.000 0.844 35 L CB 1.663 43.675 42.059 -0.078 0.000 1.302 35 L HN -0.187 nan 8.230 nan 0.000 0.405 36 K N 4.404 124.757 120.400 -0.079 0.000 2.207 36 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 36 K C -1.109 175.456 176.600 -0.058 0.000 0.941 36 K CA -0.745 55.507 56.287 -0.058 0.000 0.825 36 K CB 2.156 34.624 32.500 -0.052 0.000 1.119 36 K HN 0.564 nan 8.250 nan 0.000 0.430 37 K N 0.378 120.754 120.400 -0.041 0.000 2.259 37 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 37 K C 0.122 176.709 176.600 -0.022 0.000 0.936 37 K CA -0.939 55.327 56.287 -0.034 0.000 0.810 37 K CB 1.932 34.416 32.500 -0.027 0.000 1.143 37 K HN 0.677 nan 8.250 nan 0.000 0.427 38 G N 0.150 108.939 108.800 -0.019 0.000 2.617 38 G HA2 0.070 4.030 3.960 -0.000 0.000 0.686 38 G HA3 0.070 4.030 3.960 -0.000 0.000 0.686 38 G C 0.427 175.328 174.900 0.001 0.000 1.214 38 G CA -0.306 44.792 45.100 -0.004 0.000 0.796 38 G HN 0.657 nan 8.290 nan 0.000 0.654 39 A N 0.896 123.730 122.820 0.023 0.000 1.902 39 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 39 A C 2.297 179.933 177.584 0.086 0.000 1.181 39 A CA 2.425 54.496 52.037 0.056 0.000 0.623 39 A CB -0.445 18.621 19.000 0.111 0.000 0.818 39 A HN 0.810 nan 8.150 nan 0.000 0.443 40 N N 0.196 118.932 118.700 0.060 0.000 2.084 40 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 40 N C 1.552 177.079 175.510 0.030 0.000 1.030 40 N CA 1.447 54.524 53.050 0.045 0.000 0.849 40 N CB -0.463 38.035 38.487 0.018 0.000 1.012 40 N HN 0.455 nan 8.380 nan 0.000 0.423 41 E N 1.183 121.390 120.200 0.012 0.000 2.110 41 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 41 E C 1.942 178.537 176.600 -0.007 0.000 0.988 41 E CA 0.785 57.184 56.400 -0.002 0.000 0.804 41 E CB -0.367 29.326 29.700 -0.013 0.000 0.745 41 E HN 0.338 nan 8.360 nan 0.000 0.458 42 A N 0.913 123.727 122.820 -0.011 0.000 1.883 42 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 42 A C 2.487 180.066 177.584 -0.009 0.000 1.186 42 A CA 2.240 54.260 52.037 -0.029 0.000 0.624 42 A CB -1.040 17.928 19.000 -0.052 0.000 0.822 42 A HN 0.258 nan 8.150 nan 0.000 0.444 43 T N 0.160 114.737 114.554 0.039 0.000 2.665 43 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 43 T C 1.914 176.636 174.700 0.037 0.000 1.035 43 T CA 1.823 63.968 62.100 0.075 0.000 1.151 43 T CB -0.258 68.709 68.868 0.164 0.000 0.862 43 T HN 0.550 nan 8.240 nan 0.000 0.438 44 K N 0.720 121.133 120.400 0.022 0.000 2.057 44 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 44 K C 2.790 179.391 176.600 0.002 0.000 1.049 44 K CA 1.773 58.066 56.287 0.009 0.000 0.931 44 K CB -0.525 31.977 32.500 0.003 0.000 0.714 44 K HN 0.569 nan 8.250 nan 0.000 0.440 45 T N 0.272 114.822 114.554 -0.007 0.000 2.746 45 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 45 T C 2.036 176.733 174.700 -0.006 0.000 1.039 45 T CA 0.978 63.069 62.100 -0.014 0.000 1.142 45 T CB -0.463 68.386 68.868 -0.031 0.000 0.866 45 T HN 0.074 nan 8.240 nan 0.000 0.444 46 L N 1.257 122.478 121.223 -0.003 0.000 2.056 46 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 46 L C 2.806 179.682 176.870 0.010 0.000 1.078 46 L CA 1.710 56.552 54.840 0.004 0.000 0.749 46 L CB -0.807 41.251 42.059 -0.002 0.000 0.901 46 L HN 0.372 nan 8.230 nan 0.000 0.433 47 N N -0.176 118.532 118.700 0.013 0.000 2.223 47 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 47 N C 1.707 177.223 175.510 0.009 0.000 1.016 47 N CA 0.798 53.856 53.050 0.013 0.000 0.863 47 N CB -0.010 38.485 38.487 0.013 0.000 0.983 47 N HN 0.303 nan 8.380 nan 0.000 0.429 48 R N -0.104 120.400 120.500 0.007 0.000 2.300 48 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 48 R C 0.897 177.201 176.300 0.008 0.000 0.920 48 R CA 0.361 56.465 56.100 0.005 0.000 1.046 48 R CB 0.470 30.771 30.300 0.002 0.000 0.984 48 R HN 0.167 nan 8.270 nan 0.000 0.493 49 G N 2.259 111.065 108.800 0.010 0.000 2.176 49 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 49 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 49 G C 0.490 175.399 174.900 0.015 0.000 1.024 49 G CA 0.551 45.660 45.100 0.015 0.000 0.755 49 G HN 0.539 nan 8.290 nan 0.000 0.507 50 I N -2.227 118.348 120.570 0.008 0.000 3.927 50 I HA 0.610 4.780 4.170 -0.000 0.000 0.332 50 I C 0.514 176.627 176.117 -0.006 0.000 1.485 50 I CA 0.022 61.324 61.300 0.004 0.000 1.131 50 I CB 0.856 38.854 38.000 -0.003 0.000 1.092 50 I HN 0.131 nan 8.210 nan 0.000 0.410 51 S N 1.327 117.026 115.700 -0.001 0.000 2.438 51 S HA 0.294 4.764 4.470 -0.000 0.000 0.293 51 S C 1.030 175.645 174.600 0.024 0.000 1.141 51 S CA -0.422 57.767 58.200 -0.018 0.000 1.080 51 S CB 1.023 64.211 63.200 -0.021 0.000 0.978 51 S HN 0.283 nan 8.310 nan 0.000 0.479 52 E N 3.338 123.546 120.200 0.014 0.000 2.046 52 E HA 0.104 4.454 4.350 -0.000 0.000 0.190 52 E C 0.180 176.936 176.600 0.261 0.000 0.982 52 E CA 1.085 57.565 56.400 0.134 0.000 0.800 52 E CB 0.008 29.797 29.700 0.149 0.000 0.756 52 E HN 0.751 nan 8.360 nan 0.000 0.449 53 F N -1.834 118.133 119.950 0.028 0.000 2.713 53 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 53 F C -1.012 174.789 175.800 0.002 0.000 1.141 53 F CA -1.327 56.685 58.000 0.021 0.000 0.939 53 F CB 0.959 39.968 39.000 0.014 0.000 1.325 53 F HN -0.373 nan 8.300 nan 0.000 0.453 54 I N 3.123 123.807 120.570 0.190 0.000 2.404 54 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 54 I C -0.679 175.495 176.117 0.095 0.000 0.992 54 I CA -0.830 60.493 61.300 0.040 0.000 1.149 54 I CB 1.620 39.630 38.000 0.017 0.000 1.315 54 I HN 0.539 nan 8.210 nan 0.000 0.446 55 I N 6.647 127.209 120.570 -0.012 0.000 2.433 55 I HA 0.499 4.668 4.170 -0.000 0.000 0.292 55 I C -0.081 175.953 176.117 -0.138 0.000 1.001 55 I CA -0.187 61.101 61.300 -0.021 0.000 1.119 55 I CB 1.644 39.669 38.000 0.042 0.000 1.289 55 I HN 0.369 nan 8.210 nan 0.000 0.438 56 M N 4.052 123.495 119.600 -0.262 0.000 2.591 56 M HA 0.761 5.241 4.480 -0.000 0.000 0.306 56 M C -0.622 175.627 176.300 -0.085 0.000 1.190 56 M CA -0.759 54.350 55.300 -0.318 0.000 0.889 56 M CB 2.386 34.497 32.600 -0.814 0.000 1.728 56 M HN 0.655 nan 8.290 nan 0.000 0.458 57 A N 0.981 123.837 122.820 0.061 0.000 2.289 57 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 57 A C 0.718 178.490 177.584 0.313 0.000 1.208 57 A CA -0.333 51.800 52.037 0.159 0.000 0.845 57 A CB 0.558 19.614 19.000 0.094 0.000 1.125 57 A HN 1.011 nan 8.150 nan 0.000 0.517 58 A N 2.018 125.023 122.820 0.309 0.000 2.119 58 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 58 A C 1.087 178.735 177.584 0.106 0.000 1.153 58 A CA 1.501 53.671 52.037 0.222 0.000 0.692 58 A CB -0.216 18.856 19.000 0.120 0.000 0.799 58 A HN 0.808 nan 8.150 nan 0.000 0.458 59 D N -1.492 118.970 120.400 0.103 0.000 2.368 59 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 59 D C 0.393 176.734 176.300 0.069 0.000 1.112 59 D CA -0.448 53.591 54.000 0.066 0.000 0.834 59 D CB -1.619 39.210 40.800 0.050 0.000 0.953 59 D HN 0.175 nan 8.370 nan 0.000 0.505 60 C N 1.279 120.637 119.300 0.096 0.000 2.523 60 C HA 0.247 4.707 4.460 -0.000 0.000 0.406 60 C C 0.161 175.192 174.990 0.068 0.000 1.449 60 C CA 0.177 59.247 59.018 0.087 0.000 1.588 60 C CB -1.229 26.581 27.740 0.117 0.000 2.514 60 C HN 0.333 nan 8.230 nan 0.000 0.606 61 E N 5.973 126.204 120.200 0.052 0.000 2.241 61 E HA 0.611 4.961 4.350 -0.000 0.000 0.263 61 E C -2.124 174.498 176.600 0.037 0.000 0.882 61 E CA -1.068 55.356 56.400 0.041 0.000 0.769 61 E CB 1.193 30.913 29.700 0.032 0.000 1.185 61 E HN 0.741 nan 8.360 nan 0.000 0.415 62 P HA 0.216 nan 4.420 nan 0.000 0.276 62 P C 0.571 177.904 177.300 0.054 0.000 1.244 62 P CA -0.500 62.624 63.100 0.039 0.000 0.801 62 P CB 1.018 32.738 31.700 0.033 0.000 1.006 63 I N 1.080 121.683 120.570 0.056 0.000 2.614 63 I HA -0.193 3.977 4.170 -0.000 0.000 0.258 63 I C 1.828 177.999 176.117 0.091 0.000 1.189 63 I CA 1.265 62.612 61.300 0.079 0.000 1.462 63 I CB -0.398 37.638 38.000 0.060 0.000 1.092 63 I HN 0.297 nan 8.210 nan 0.000 0.442 64 E N 0.060 120.303 120.200 0.072 0.000 2.204 64 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 64 E C 2.469 179.129 176.600 0.099 0.000 0.990 64 E CA 1.157 57.603 56.400 0.076 0.000 0.821 64 E CB -1.152 28.579 29.700 0.052 0.000 0.750 64 E HN 0.455 nan 8.360 nan 0.000 0.477 65 I N 1.649 122.275 120.570 0.093 0.000 2.423 65 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 65 I C 1.983 178.207 176.117 0.179 0.000 1.151 65 I CA 1.253 62.616 61.300 0.106 0.000 1.421 65 I CB -0.723 37.323 38.000 0.076 0.000 1.079 65 I HN 0.271 nan 8.210 nan 0.000 0.431 66 L N -3.340 117.979 121.223 0.160 0.000 2.858 66 L HA 0.398 4.738 4.340 -0.000 0.000 0.251 66 L C 1.560 178.454 176.870 0.039 0.000 1.149 66 L CA 0.937 55.836 54.840 0.099 0.000 0.955 66 L CB -0.880 41.209 42.059 0.050 0.000 1.289 66 L HN 0.069 nan 8.230 nan 0.000 0.542 67 L N 1.025 122.338 121.223 0.151 0.000 2.275 67 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 67 L C 2.875 179.785 176.870 0.067 0.000 1.119 67 L CA 1.108 56.018 54.840 0.116 0.000 0.790 67 L CB -0.805 41.324 42.059 0.117 0.000 0.919 67 L HN 0.617 nan 8.230 nan 0.000 0.443 68 H N -0.592 118.480 119.070 0.004 0.000 2.495 68 H HA -0.064 4.492 4.556 -0.000 0.000 0.287 68 H C 2.068 177.361 175.328 -0.058 0.000 1.033 68 H CA 0.666 56.702 56.048 -0.021 0.000 1.307 68 H CB -0.490 29.262 29.762 -0.016 0.000 1.401 68 H HN 0.340 nan 8.280 nan 0.000 0.555 69 L N 0.730 121.582 121.223 -0.619 0.000 2.017 69 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 69 L C -0.233 176.383 176.870 -0.424 0.000 1.073 69 L CA 1.124 55.655 54.840 -0.515 0.000 0.745 69 L CB -1.473 40.288 42.059 -0.498 0.000 0.894 69 L HN 0.291 nan 8.230 nan 0.000 0.432 70 P HA -0.217 nan 4.420 nan 0.000 0.216 70 P C 1.800 178.839 177.300 -0.436 0.000 1.153 70 P CA 1.271 63.892 63.100 -0.798 0.000 0.858 70 P CB 0.057 31.519 31.700 -0.397 0.000 0.789 71 L N -1.175 119.932 121.223 -0.194 0.000 2.017 71 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 71 L C 2.172 179.000 176.870 -0.070 0.000 1.073 71 L CA 1.714 56.506 54.840 -0.080 0.000 0.745 71 L CB -1.324 40.726 42.059 -0.014 0.000 0.894 71 L HN -0.128 nan 8.230 nan 0.000 0.432 72 L N -0.896 120.277 121.223 -0.083 0.000 2.056 72 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 72 L C 2.494 179.335 176.870 -0.049 0.000 1.078 72 L CA 1.790 56.604 54.840 -0.043 0.000 0.749 72 L CB -0.911 41.133 42.059 -0.025 0.000 0.901 72 L HN 0.408 nan 8.230 nan 0.000 0.433 73 C N -0.397 118.835 119.300 -0.112 0.000 2.429 73 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 73 C C 2.623 177.646 174.990 0.054 0.000 1.262 73 C CA 0.506 59.506 59.018 -0.030 0.000 1.733 73 C CB -0.818 26.891 27.740 -0.053 0.000 2.010 73 C HN 0.538 nan 8.230 nan 0.000 0.483 74 E N 0.810 121.027 120.200 0.029 0.000 2.110 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 74 E C 1.611 178.247 176.600 0.061 0.000 0.988 74 E CA 1.666 58.124 56.400 0.096 0.000 0.804 74 E CB -0.580 29.176 29.700 0.093 0.000 0.745 74 E HN 0.704 nan 8.360 nan 0.000 0.458 75 D N 0.467 120.886 120.400 0.031 0.000 2.144 75 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 75 D C 1.358 177.677 176.300 0.032 0.000 0.984 75 D CA 1.075 55.091 54.000 0.028 0.000 0.834 75 D CB 0.242 41.053 40.800 0.018 0.000 0.955 75 D HN -0.120 nan 8.370 nan 0.000 0.465 76 K N 0.273 120.694 120.400 0.034 0.000 2.387 76 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 76 K C 0.074 176.703 176.600 0.048 0.000 1.022 76 K CA -0.088 56.220 56.287 0.036 0.000 1.128 76 K CB -0.375 32.144 32.500 0.031 0.000 0.853 76 K HN 0.315 nan 8.250 nan 0.000 0.523 77 N N 1.072 119.809 118.700 0.061 0.000 2.714 77 N HA -0.186 4.554 4.740 -0.000 0.000 0.252 77 N C -1.229 174.329 175.510 0.080 0.000 1.014 77 N CA -0.132 52.960 53.050 0.069 0.000 0.735 77 N CB -0.487 38.028 38.487 0.046 0.000 0.924 77 N HN -0.151 nan 8.380 nan 0.000 0.540 78 V N 1.395 121.375 119.914 0.110 0.000 2.435 78 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 78 V C -1.904 174.305 176.094 0.192 0.000 1.030 78 V CA -1.316 61.061 62.300 0.129 0.000 0.881 78 V CB 1.687 33.576 31.823 0.110 0.000 0.983 78 V HN 0.106 nan 8.190 nan 0.000 0.445 79 P HA 0.248 nan 4.420 nan 0.000 0.268 79 P C -1.426 175.993 177.300 0.198 0.000 1.205 79 P CA 0.197 63.357 63.100 0.100 0.000 0.771 79 P CB 0.132 31.844 31.700 0.020 0.000 0.858 80 Y N 0.620 120.931 120.300 0.019 0.000 2.562 80 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 80 Y C -1.455 174.411 175.900 -0.057 0.000 1.045 80 Y CA -1.558 56.534 58.100 -0.013 0.000 1.028 80 Y CB 1.121 39.550 38.460 -0.051 0.000 1.297 80 Y HN 0.311 nan 8.280 nan 0.000 0.463 81 V N 3.064 122.957 119.914 -0.034 0.000 3.147 81 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 81 V C -1.983 174.042 176.094 -0.116 0.000 1.302 81 V CA -1.232 61.017 62.300 -0.085 0.000 1.015 81 V CB 2.209 33.969 31.823 -0.106 0.000 1.086 81 V HN 0.745 nan 8.190 nan 0.000 0.437 82 F N 3.722 123.670 119.950 -0.003 0.000 2.422 82 F HA 0.740 5.267 4.527 -0.000 0.000 0.333 82 F C 0.250 176.051 175.800 0.002 0.000 1.095 82 F CA -0.525 57.488 58.000 0.022 0.000 1.038 82 F CB 2.008 41.026 39.000 0.030 0.000 1.156 82 F HN 0.280 nan 8.300 nan 0.000 0.483 83 V N 4.299 124.317 119.914 0.173 0.000 2.769 83 V HA 0.270 4.390 4.120 -0.000 0.000 0.312 83 V C -1.745 174.423 176.094 0.124 0.000 1.058 83 V CA -1.638 60.727 62.300 0.109 0.000 0.952 83 V CB 2.097 33.960 31.823 0.067 0.000 1.019 83 V HN 0.523 nan 8.190 nan 0.000 0.445 84 P HA -0.064 nan 4.420 nan 0.000 0.217 84 P C 0.315 177.656 177.300 0.070 0.000 1.150 84 P CA 1.037 64.181 63.100 0.072 0.000 0.832 84 P CB 0.279 32.007 31.700 0.046 0.000 0.787 85 S N -0.865 114.871 115.700 0.060 0.000 2.596 85 S HA 0.264 4.734 4.470 -0.000 0.000 0.318 85 S C 1.224 175.852 174.600 0.046 0.000 1.097 85 S CA -0.869 57.360 58.200 0.048 0.000 1.080 85 S CB 0.625 63.846 63.200 0.035 0.000 0.991 85 S HN -0.007 nan 8.310 nan 0.000 0.471 86 R N 3.488 124.017 120.500 0.047 0.000 2.120 86 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 86 R C 1.320 177.636 176.300 0.028 0.000 1.123 86 R CA 1.398 57.522 56.100 0.039 0.000 0.975 86 R CB -0.920 29.404 30.300 0.041 0.000 0.866 86 R HN 0.479 nan 8.270 nan 0.000 0.446 87 V N 1.895 121.824 119.914 0.026 0.000 2.295 87 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 87 V C 2.745 178.850 176.094 0.018 0.000 1.049 87 V CA 2.057 64.369 62.300 0.019 0.000 1.024 87 V CB -0.661 31.173 31.823 0.018 0.000 0.648 87 V HN 0.577 nan 8.190 nan 0.000 0.447 88 A N -0.471 122.361 122.820 0.021 0.000 1.930 88 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 88 A C 2.126 179.721 177.584 0.019 0.000 1.175 88 A CA 1.857 53.905 52.037 0.019 0.000 0.627 88 A CB -0.530 18.483 19.000 0.021 0.000 0.815 88 A HN 0.441 nan 8.150 nan 0.000 0.443 89 L N 0.202 121.438 121.223 0.021 0.000 2.046 89 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 89 L C 2.371 179.247 176.870 0.009 0.000 1.077 89 L CA 2.205 57.056 54.840 0.017 0.000 0.747 89 L CB -1.194 40.877 42.059 0.019 0.000 0.896 89 L HN 0.301 nan 8.230 nan 0.000 0.432 90 G N 0.027 108.833 108.800 0.010 0.000 2.459 90 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 90 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 90 G C 1.609 176.511 174.900 0.004 0.000 1.183 90 G CA 1.037 46.140 45.100 0.006 0.000 0.776 90 G HN 0.585 nan 8.290 nan 0.000 0.552 91 R N 0.590 121.093 120.500 0.006 0.000 2.092 91 R HA 0.323 4.663 4.340 -0.000 0.000 0.231 91 R C 2.628 178.930 176.300 0.004 0.000 1.119 91 R CA 1.616 57.719 56.100 0.005 0.000 0.970 91 R CB -0.796 29.508 30.300 0.006 0.000 0.864 91 R HN 0.219 nan 8.270 nan 0.000 0.440 92 A N 1.010 123.834 122.820 0.006 0.000 1.940 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 92 A C 2.164 179.747 177.584 -0.001 0.000 1.176 92 A CA 1.555 53.596 52.037 0.006 0.000 0.631 92 A CB -0.964 18.043 19.000 0.012 0.000 0.814 92 A HN 0.605 nan 8.150 nan 0.000 0.446 93 C N -1.311 117.986 119.300 -0.004 0.000 2.511 93 C HA 0.372 4.832 4.460 -0.000 0.000 0.277 93 C C 2.076 177.060 174.990 -0.011 0.000 1.451 93 C CA 0.431 59.441 59.018 -0.012 0.000 1.735 93 C CB -1.367 26.364 27.740 -0.015 0.000 1.704 93 C HN 1.108 nan 8.230 nan 0.000 0.571 94 G N 0.350 109.146 108.800 -0.006 0.000 2.159 94 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 94 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 94 G C 0.167 175.064 174.900 -0.005 0.000 0.977 94 G CA 0.573 45.669 45.100 -0.006 0.000 0.652 94 G HN 0.976 nan 8.290 nan 0.000 0.531 95 V N -1.717 118.195 119.914 -0.004 0.000 2.975 95 V HA 0.887 5.007 4.120 -0.000 0.000 0.318 95 V C 1.304 177.398 176.094 -0.000 0.000 1.077 95 V CA 0.553 62.851 62.300 -0.003 0.000 1.000 95 V CB 1.582 33.403 31.823 -0.004 0.000 1.066 95 V HN 0.836 nan 8.190 nan 0.000 0.452 96 S N 0.645 116.346 115.700 0.000 0.000 2.527 96 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 96 S C 0.802 175.404 174.600 0.004 0.000 0.985 96 S CA 0.091 58.293 58.200 0.002 0.000 0.921 96 S CB -0.479 62.722 63.200 0.002 0.000 0.772 96 S HN 1.002 nan 8.310 nan 0.000 0.529 97 R N 0.964 121.466 120.500 0.004 0.000 2.573 97 R HA 0.661 5.001 4.340 -0.000 0.000 0.272 97 R C -3.337 172.968 176.300 0.007 0.000 1.009 97 R CA -2.117 53.986 56.100 0.005 0.000 1.059 97 R CB -0.552 29.751 30.300 0.005 0.000 1.112 97 R HN -0.060 nan 8.270 nan 0.000 0.517 98 P HA 0.034 nan 4.420 nan 0.000 0.269 98 P C -1.015 176.292 177.300 0.012 0.000 1.209 98 P CA -0.330 62.778 63.100 0.014 0.000 0.776 98 P CB 0.791 32.502 31.700 0.017 0.000 0.876 99 V N 3.796 123.717 119.914 0.012 0.000 2.588 99 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 99 V C 1.091 177.193 176.094 0.013 0.000 1.042 99 V CA -0.358 61.947 62.300 0.008 0.000 0.877 99 V CB 1.552 33.374 31.823 -0.001 0.000 0.996 99 V HN 0.463 nan 8.190 nan 0.000 0.425 100 I N 1.747 122.325 120.570 0.014 0.000 3.941 100 I HA 0.787 4.957 4.170 -0.000 0.000 0.321 100 I C 0.641 176.755 176.117 -0.004 0.000 1.284 100 I CA 0.325 61.639 61.300 0.023 0.000 1.226 100 I CB 0.299 38.324 38.000 0.042 0.000 1.045 100 I HN 0.494 nan 8.210 nan 0.000 0.420 101 A N 0.701 123.508 122.820 -0.023 0.000 2.566 101 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 101 A C -1.068 176.482 177.584 -0.057 0.000 1.059 101 A CA 0.008 52.011 52.037 -0.058 0.000 0.691 101 A CB 1.059 20.019 19.000 -0.067 0.000 1.282 101 A HN 0.580 nan 8.150 nan 0.000 0.401 102 A N 0.281 123.053 122.820 -0.080 0.000 2.572 102 A HA 0.916 5.236 4.320 -0.000 0.000 0.295 102 A C -0.573 176.928 177.584 -0.138 0.000 1.072 102 A CA 0.016 51.997 52.037 -0.093 0.000 0.691 102 A CB 1.579 20.528 19.000 -0.086 0.000 1.291 102 A HN 2.027 nan 8.150 nan 0.000 0.404 103 S N 1.175 116.781 115.700 -0.158 0.000 2.647 103 S HA 0.610 5.080 4.470 -0.000 0.000 0.300 103 S C -0.850 173.594 174.600 -0.260 0.000 1.129 103 S CA -0.480 57.596 58.200 -0.206 0.000 1.029 103 S CB 0.238 63.361 63.200 -0.128 0.000 1.007 103 S HN 0.548 nan 8.310 nan 0.000 0.484 104 I N 5.223 125.527 120.570 -0.444 0.000 2.352 104 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 104 I C 0.991 176.960 176.117 -0.247 0.000 1.036 104 I CA -0.328 60.731 61.300 -0.401 0.000 1.336 104 I CB 1.386 38.983 38.000 -0.672 0.000 1.407 104 I HN 0.676 nan 8.210 nan 0.000 0.497 105 T N 1.287 115.755 114.554 -0.144 0.000 2.918 105 T HA 0.254 4.604 4.350 -0.000 0.000 0.283 105 T C 0.285 174.957 174.700 -0.047 0.000 1.001 105 T CA -0.731 61.320 62.100 -0.081 0.000 1.041 105 T CB 1.178 70.009 68.868 -0.061 0.000 1.028 105 T HN 0.458 nan 8.240 nan 0.000 0.511 106 T N 3.112 117.656 114.554 -0.016 0.000 2.902 106 T HA 0.202 4.552 4.350 -0.000 0.000 0.301 106 T C 0.173 174.871 174.700 -0.003 0.000 1.012 106 T CA 0.093 62.199 62.100 0.009 0.000 1.151 106 T CB -0.566 68.317 68.868 0.025 0.000 0.946 106 T HN 0.784 nan 8.240 nan 0.000 0.542 107 N N 2.351 121.049 118.700 -0.003 0.000 2.875 107 N HA 0.079 4.819 4.740 -0.000 0.000 0.253 107 N C -0.594 174.907 175.510 -0.015 0.000 1.296 107 N CA -0.417 52.626 53.050 -0.011 0.000 0.816 107 N CB 1.000 39.471 38.487 -0.026 0.000 1.504 107 N HN 0.298 nan 8.380 nan 0.000 0.582 108 D N 2.080 122.486 120.400 0.009 0.000 2.348 108 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 108 D C 1.379 177.678 176.300 -0.002 0.000 0.970 108 D CA 0.606 54.619 54.000 0.021 0.000 0.889 108 D CB 0.334 41.166 40.800 0.054 0.000 0.912 108 D HN 0.593 nan 8.370 nan 0.000 0.524 109 A N -0.040 122.773 122.820 -0.011 0.000 2.460 109 A HA 0.148 4.468 4.320 -0.000 0.000 0.258 109 A C 0.983 178.549 177.584 -0.030 0.000 1.300 109 A CA -0.233 51.794 52.037 -0.015 0.000 0.913 109 A CB 0.042 19.037 19.000 -0.008 0.000 1.031 109 A HN 0.046 nan 8.150 nan 0.000 0.512 110 S N 0.177 115.848 115.700 -0.048 0.000 2.537 110 S HA 0.321 4.791 4.470 -0.000 0.000 0.286 110 S C 1.446 176.010 174.600 -0.060 0.000 1.299 110 S CA 0.155 58.321 58.200 -0.057 0.000 1.067 110 S CB 0.766 63.921 63.200 -0.076 0.000 0.864 110 S HN 0.850 nan 8.310 nan 0.000 0.494 111 A N 4.609 127.402 122.820 -0.044 0.000 2.125 111 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 111 A C 1.547 179.103 177.584 -0.046 0.000 1.156 111 A CA 1.379 53.393 52.037 -0.038 0.000 0.671 111 A CB -0.733 18.251 19.000 -0.027 0.000 0.794 111 A HN 1.088 nan 8.150 nan 0.000 0.459 112 I N -4.706 115.829 120.570 -0.058 0.000 3.877 112 I HA 0.325 4.495 4.170 -0.000 0.000 0.332 112 I C 1.272 177.323 176.117 -0.111 0.000 1.525 112 I CA -0.027 61.236 61.300 -0.061 0.000 1.146 112 I CB 0.108 38.088 38.000 -0.034 0.000 1.137 112 I HN 0.083 nan 8.210 nan 0.000 0.424 113 K N 2.020 122.318 120.400 -0.170 0.000 2.063 113 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 113 K C 2.118 178.444 176.600 -0.457 0.000 1.048 113 K CA 2.633 58.703 56.287 -0.362 0.000 0.928 113 K CB -0.181 32.098 32.500 -0.369 0.000 0.713 113 K HN 0.640 nan 8.250 nan 0.000 0.442 114 T N -1.391 113.029 114.554 -0.224 0.000 2.821 114 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 114 T C 1.879 176.553 174.700 -0.043 0.000 1.046 114 T CA 1.176 63.219 62.100 -0.095 0.000 1.139 114 T CB -0.257 68.599 68.868 -0.019 0.000 0.871 114 T HN 0.351 nan 8.240 nan 0.000 0.454 115 Q N 0.423 120.194 119.800 -0.048 0.000 2.119 115 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 115 Q C 2.394 178.398 176.000 0.007 0.000 0.972 115 Q CA 1.304 57.099 55.803 -0.013 0.000 0.847 115 Q CB -0.374 28.361 28.738 -0.005 0.000 0.903 115 Q HN 0.591 nan 8.270 nan 0.000 0.433 116 I N -0.342 120.228 120.570 -0.001 0.000 2.163 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 116 I C 1.846 178.042 176.117 0.132 0.000 1.081 116 I CA 1.032 62.400 61.300 0.113 0.000 1.353 116 I CB -0.296 37.753 38.000 0.082 0.000 1.054 116 I HN 0.180 nan 8.210 nan 0.000 0.407 117 Y N 0.953 121.272 120.300 0.031 0.000 2.207 117 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 117 Y C 2.646 178.514 175.900 -0.053 0.000 1.156 117 Y CA 0.663 58.760 58.100 -0.006 0.000 1.182 117 Y CB -1.411 37.050 38.460 0.002 0.000 0.979 117 Y HN 0.156 nan 8.280 nan 0.000 0.521 118 A N -0.475 122.401 122.820 0.093 0.000 1.898 118 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 118 A C 2.559 180.100 177.584 -0.071 0.000 1.181 118 A CA 1.736 53.778 52.037 0.009 0.000 0.620 118 A CB -1.119 17.882 19.000 0.001 0.000 0.819 118 A HN 0.230 nan 8.150 nan 0.000 0.442 119 V N 0.081 119.914 119.914 -0.135 0.000 2.343 119 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 119 V C 2.476 178.339 176.094 -0.385 0.000 1.051 119 V CA 2.399 64.513 62.300 -0.311 0.000 1.036 119 V CB -0.630 30.884 31.823 -0.514 0.000 0.654 119 V HN 0.557 nan 8.190 nan 0.000 0.451 120 K N -0.279 119.937 120.400 -0.307 0.000 2.032 120 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 120 K C 1.960 178.475 176.600 -0.142 0.000 1.048 120 K CA 2.118 58.281 56.287 -0.207 0.000 0.927 120 K CB -0.324 32.170 32.500 -0.010 0.000 0.712 120 K HN 0.473 nan 8.250 nan 0.000 0.441 121 D N 0.503 120.844 120.400 -0.098 0.000 2.117 121 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 121 D C 1.789 178.030 176.300 -0.098 0.000 0.987 121 D CA 1.199 55.150 54.000 -0.081 0.000 0.829 121 D CB 0.269 41.037 40.800 -0.053 0.000 0.961 121 D HN -0.032 nan 8.370 nan 0.000 0.460 122 K N 0.079 120.407 120.400 -0.119 0.000 2.057 122 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 122 K C 2.296 178.808 176.600 -0.147 0.000 1.049 122 K CA 0.677 56.891 56.287 -0.122 0.000 0.931 122 K CB -0.368 32.056 32.500 -0.126 0.000 0.714 122 K HN 0.366 nan 8.250 nan 0.000 0.440 123 I N 1.012 121.466 120.570 -0.193 0.000 2.202 123 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 123 I C 2.128 178.132 176.117 -0.189 0.000 1.091 123 I CA 1.247 62.416 61.300 -0.218 0.000 1.368 123 I CB -0.319 37.527 38.000 -0.258 0.000 1.058 123 I HN 0.188 nan 8.210 nan 0.000 0.410 124 E N 0.390 120.503 120.200 -0.144 0.000 2.130 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 124 E C 2.103 178.651 176.600 -0.087 0.000 0.998 124 E CA 1.941 58.279 56.400 -0.104 0.000 0.806 124 E CB -0.150 29.505 29.700 -0.075 0.000 0.738 124 E HN 0.456 nan 8.360 nan 0.000 0.459 125 T N 1.101 115.603 114.554 -0.086 0.000 2.788 125 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 125 T C 1.818 176.477 174.700 -0.068 0.000 1.044 125 T CA 0.775 62.836 62.100 -0.065 0.000 1.139 125 T CB -0.101 68.730 68.868 -0.060 0.000 0.867 125 T HN 0.120 nan 8.240 nan 0.000 0.454 126 L N 0.309 121.464 121.223 -0.114 0.000 2.201 126 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 126 L C 1.857 178.651 176.870 -0.127 0.000 1.105 126 L CA 0.901 55.654 54.840 -0.145 0.000 0.775 126 L CB -0.480 41.431 42.059 -0.246 0.000 0.913 126 L HN 0.247 nan 8.230 nan 0.000 0.440 127 L N -0.292 120.855 121.223 -0.126 0.000 2.627 127 L HA 0.151 4.491 4.340 -0.000 0.000 0.232 127 L C -0.066 176.823 176.870 0.031 0.000 1.150 127 L CA -0.303 54.502 54.840 -0.058 0.000 0.917 127 L CB 0.074 42.053 42.059 -0.134 0.000 1.104 127 L HN 0.075 nan 8.230 nan 0.000 0.445 128 I N 0.000 120.585 120.570 0.025 0.000 2.984 128 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 128 I CA 0.000 61.322 61.300 0.037 0.000 1.566 128 I CB 0.000 38.040 38.000 0.067 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494