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 1soa_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIXAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 S N 1.381 117.078 115.700 -0.006 0.000 2.586 3 S HA 0.439 4.909 4.470 0.000 0.000 0.274 3 S C 0.074 174.673 174.600 -0.002 0.000 1.281 3 S CA -0.670 57.529 58.200 -0.002 0.000 1.035 3 S CB 0.685 63.886 63.200 0.001 0.000 0.962 3 S HN 0.536 nan 8.310 nan 0.000 0.512 4 K N 2.082 122.483 120.400 0.003 0.000 2.168 4 K HA 0.364 4.684 4.320 0.000 0.000 0.258 4 K C -0.062 176.553 176.600 0.026 0.000 1.010 4 K CA -0.129 56.163 56.287 0.009 0.000 0.929 4 K CB 0.484 32.988 32.500 0.007 0.000 0.998 4 K HN 0.547 nan 8.250 nan 0.000 0.479 5 R N -0.058 120.473 120.500 0.051 0.000 2.628 5 R HA 0.540 4.880 4.340 0.000 0.000 0.288 5 R C -1.022 175.404 176.300 0.209 0.000 0.980 5 R CA -0.719 55.454 56.100 0.121 0.000 0.891 5 R CB 2.127 32.475 30.300 0.080 0.000 1.188 5 R HN 0.669 nan 8.270 nan 0.000 0.450 6 A N 2.806 125.740 122.820 0.190 0.000 2.355 6 A HA 0.596 4.916 4.320 0.000 0.000 0.317 6 A C -1.473 176.066 177.584 -0.075 0.000 1.094 6 A CA -0.643 51.440 52.037 0.077 0.000 0.764 6 A CB 1.318 20.319 19.000 0.002 0.000 1.230 6 A HN 0.526 nan 8.150 nan 0.000 0.448 7 L N 3.269 124.284 121.223 -0.346 0.000 2.287 7 L HA 0.650 4.990 4.340 0.000 0.000 0.287 7 L C -1.010 175.705 176.870 -0.259 0.000 1.022 7 L CA -0.208 54.286 54.840 -0.577 0.000 0.814 7 L CB 1.570 43.012 42.059 -1.029 0.000 1.217 7 L HN 0.392 nan 8.230 nan 0.000 0.420 8 V N 6.938 126.748 119.914 -0.174 0.000 2.347 8 V HA 0.421 4.541 4.120 0.000 0.000 0.280 8 V C 0.215 176.260 176.094 -0.082 0.000 1.021 8 V CA -0.453 61.794 62.300 -0.089 0.000 0.847 8 V CB 1.320 33.112 31.823 -0.051 0.000 0.990 8 V HN 0.580 nan 8.190 nan 0.000 0.444 9 I N 6.102 126.636 120.570 -0.059 0.000 2.304 9 I HA 0.325 4.495 4.170 0.000 0.000 0.291 9 I C -0.533 175.569 176.117 -0.024 0.000 1.018 9 I CA -0.458 60.813 61.300 -0.047 0.000 1.260 9 I CB 1.353 39.330 38.000 -0.039 0.000 1.390 9 I HN 0.386 nan 8.210 nan 0.000 0.475 10 L N 7.820 129.029 121.223 -0.023 0.000 2.294 10 L HA 0.745 5.085 4.340 0.000 0.000 0.283 10 L C -0.180 176.684 176.870 -0.011 0.000 1.015 10 L CA -0.119 54.711 54.840 -0.016 0.000 0.831 10 L CB 0.944 42.993 42.059 -0.017 0.000 1.217 10 L HN 0.660 nan 8.230 nan 0.000 0.420 11 A N 4.530 127.346 122.820 -0.008 0.000 2.337 11 A HA 0.541 4.861 4.320 0.000 0.000 0.331 11 A C -0.475 177.105 177.584 -0.007 0.000 1.137 11 A CA -0.863 51.171 52.037 -0.004 0.000 0.807 11 A CB 0.753 19.754 19.000 0.001 0.000 1.250 11 A HN 0.694 nan 8.150 nan 0.000 0.468 12 K N 0.351 120.747 120.400 -0.005 0.000 2.530 12 K HA 0.252 4.572 4.320 0.000 0.000 0.280 12 K C 1.152 177.746 176.600 -0.010 0.000 1.004 12 K CA 1.599 57.881 56.287 -0.007 0.000 1.071 12 K CB -0.151 32.346 32.500 -0.005 0.000 0.876 12 K HN 1.843 nan 8.250 nan 0.000 0.487 13 G N 1.809 110.601 108.800 -0.013 0.000 2.179 13 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 13 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 13 G C 0.173 175.060 174.900 -0.022 0.000 0.977 13 G CA 0.122 45.212 45.100 -0.018 0.000 0.641 13 G HN 0.962 nan 8.290 nan 0.000 0.533 14 A N -0.002 122.806 122.820 -0.020 0.000 2.483 14 A HA 0.499 4.819 4.320 0.000 0.000 0.238 14 A C 0.738 178.304 177.584 -0.029 0.000 1.070 14 A CA 0.241 52.264 52.037 -0.024 0.000 0.770 14 A CB 0.336 19.325 19.000 -0.019 0.000 1.008 14 A HN 0.319 nan 8.150 nan 0.000 0.497 15 E N 1.408 121.586 120.200 -0.037 0.000 2.220 15 E HA -0.007 4.343 4.350 0.000 0.000 0.272 15 E C 1.152 177.732 176.600 -0.033 0.000 1.099 15 E CA -0.019 56.357 56.400 -0.039 0.000 0.907 15 E CB 0.484 30.153 29.700 -0.051 0.000 1.022 15 E HN 0.728 nan 8.360 nan 0.000 0.428 16 E N 4.927 125.111 120.200 -0.027 0.000 2.150 16 E HA -0.209 4.142 4.350 0.000 0.000 0.193 16 E C 1.444 178.026 176.600 -0.030 0.000 0.985 16 E CA 0.940 57.326 56.400 -0.024 0.000 0.814 16 E CB -0.226 29.464 29.700 -0.017 0.000 0.752 16 E HN 0.545 nan 8.360 nan 0.000 0.466 17 M N 0.786 120.365 119.600 -0.034 0.000 2.175 17 M HA -0.099 4.381 4.480 0.000 0.000 0.264 17 M C 1.849 178.107 176.300 -0.069 0.000 1.063 17 M CA 1.595 56.865 55.300 -0.049 0.000 1.119 17 M CB -0.258 32.319 32.600 -0.038 0.000 1.377 17 M HN 0.050 nan 8.290 nan 0.000 0.415 18 E N -0.601 119.565 120.200 -0.058 0.000 2.482 18 E HA -0.064 4.286 4.350 0.000 0.000 0.196 18 E C 1.584 178.174 176.600 -0.017 0.000 1.047 18 E CA 0.853 57.221 56.400 -0.055 0.000 0.869 18 E CB 0.049 29.701 29.700 -0.080 0.000 0.836 18 E HN 0.470 nan 8.360 nan 0.000 0.520 19 T N -0.156 114.385 114.554 -0.023 0.000 2.925 19 T HA -0.027 4.323 4.350 0.000 0.000 0.245 19 T C 2.071 176.758 174.700 -0.021 0.000 1.025 19 T CA 0.383 62.477 62.100 -0.011 0.000 1.149 19 T CB -0.013 68.845 68.868 -0.015 0.000 0.866 19 T HN -0.041 nan 8.240 nan 0.000 0.437 20 V N 1.673 121.565 119.914 -0.036 0.000 2.427 20 V HA -0.064 4.056 4.120 0.000 0.000 0.248 20 V C 2.384 178.436 176.094 -0.070 0.000 1.051 20 V CA 1.294 63.570 62.300 -0.041 0.000 1.048 20 V CB -0.648 31.156 31.823 -0.032 0.000 0.666 20 V HN 0.427 nan 8.190 nan 0.000 0.456 21 I N 0.136 120.629 120.570 -0.129 0.000 2.142 21 I HA -0.167 4.003 4.170 0.000 0.000 0.240 21 I C -0.125 175.901 176.117 -0.152 0.000 1.078 21 I CA 1.822 62.972 61.300 -0.250 0.000 1.343 21 I CB -1.461 36.230 38.000 -0.516 0.000 1.046 21 I HN 0.355 nan 8.210 nan 0.000 0.405 22 P HA -0.113 nan 4.420 nan 0.000 0.216 22 P C 1.984 179.262 177.300 -0.038 0.000 1.153 22 P CA 1.164 64.245 63.100 -0.032 0.000 0.848 22 P CB 0.032 31.762 31.700 0.049 0.000 0.787 23 V N 0.618 120.516 119.914 -0.028 0.000 2.287 23 V HA -0.260 3.861 4.120 0.000 0.000 0.248 23 V C 2.315 178.400 176.094 -0.015 0.000 1.053 23 V CA 2.364 64.651 62.300 -0.021 0.000 1.027 23 V CB -1.199 30.614 31.823 -0.017 0.000 0.646 23 V HN 0.185 nan 8.190 nan 0.000 0.447 24 D N 0.146 120.536 120.400 -0.016 0.000 2.084 24 D HA -0.135 4.505 4.640 0.000 0.000 0.194 24 D C 2.115 178.424 176.300 0.015 0.000 0.990 24 D CA 1.634 55.636 54.000 0.003 0.000 0.826 24 D CB -0.120 40.684 40.800 0.008 0.000 0.971 24 D HN 0.251 nan 8.370 nan 0.000 0.453 25 V N 0.974 120.894 119.914 0.011 0.000 2.343 25 V HA -0.251 3.869 4.120 0.000 0.000 0.247 25 V C 2.787 178.888 176.094 0.011 0.000 1.051 25 V CA 1.652 63.972 62.300 0.034 0.000 1.036 25 V CB -0.470 31.381 31.823 0.046 0.000 0.654 25 V HN 0.274 nan 8.190 nan 0.000 0.451 26 M N -0.898 118.695 119.600 -0.012 0.000 2.159 26 M HA -0.172 4.308 4.480 0.000 0.000 0.263 26 M C 2.449 178.747 176.300 -0.002 0.000 1.063 26 M CA 1.778 57.068 55.300 -0.017 0.000 1.110 26 M CB -0.458 32.123 32.600 -0.032 0.000 1.374 26 M HN 0.212 nan 8.290 nan 0.000 0.411 27 R N -0.219 120.283 120.500 0.003 0.000 2.092 27 R HA -0.081 4.259 4.340 0.000 0.000 0.231 27 R C 2.205 178.513 176.300 0.013 0.000 1.119 27 R CA 1.138 57.243 56.100 0.009 0.000 0.970 27 R CB -0.252 30.053 30.300 0.009 0.000 0.864 27 R HN 0.377 nan 8.270 nan 0.000 0.440 28 R N 0.218 120.729 120.500 0.018 0.000 2.127 28 R HA -0.074 4.266 4.340 0.000 0.000 0.238 28 R C 1.945 178.255 176.300 0.016 0.000 1.134 28 R CA 1.347 57.460 56.100 0.022 0.000 0.975 28 R CB -0.188 30.133 30.300 0.034 0.000 0.865 28 R HN 0.168 nan 8.270 nan 0.000 0.447 29 A N -0.034 122.794 122.820 0.012 0.000 2.235 29 A HA 0.196 4.516 4.320 0.000 0.000 0.208 29 A C 1.388 178.975 177.584 0.005 0.000 1.172 29 A CA 0.737 52.778 52.037 0.007 0.000 0.786 29 A CB -0.184 18.817 19.000 0.001 0.000 0.804 29 A HN 0.454 nan 8.150 nan 0.000 0.479 30 G N -0.860 107.944 108.800 0.007 0.000 2.148 30 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 30 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 30 G C 0.133 175.037 174.900 0.007 0.000 0.981 30 G CA 0.310 45.414 45.100 0.007 0.000 0.670 30 G HN 0.486 nan 8.290 nan 0.000 0.528 31 I N 0.469 121.044 120.570 0.007 0.000 2.575 31 I HA 0.223 4.393 4.170 0.000 0.000 0.285 31 I C 0.805 176.933 176.117 0.019 0.000 1.085 31 I CA -0.124 61.183 61.300 0.011 0.000 1.403 31 I CB 0.834 38.837 38.000 0.005 0.000 1.409 31 I HN -0.034 nan 8.210 nan 0.000 0.557 32 K N 5.323 125.741 120.400 0.030 0.000 2.273 32 K HA 0.386 4.706 4.320 0.000 0.000 0.287 32 K C -1.038 175.600 176.600 0.063 0.000 1.089 32 K CA -0.348 55.964 56.287 0.041 0.000 0.909 32 K CB 0.912 33.437 32.500 0.041 0.000 1.123 32 K HN 0.304 nan 8.250 nan 0.000 0.473 33 V N 2.931 122.871 119.914 0.044 0.000 2.427 33 V HA 0.221 4.341 4.120 0.000 0.000 0.286 33 V C 0.045 176.158 176.094 0.032 0.000 1.034 33 V CA -0.677 61.642 62.300 0.031 0.000 0.893 33 V CB 1.745 33.571 31.823 0.005 0.000 0.982 33 V HN 0.684 nan 8.190 nan 0.000 0.452 34 T N 4.233 118.796 114.554 0.016 0.000 2.772 34 T HA 0.408 4.758 4.350 0.000 0.000 0.288 34 T C -0.221 174.444 174.700 -0.057 0.000 0.994 34 T CA -0.320 61.779 62.100 -0.002 0.000 0.951 34 T CB 1.345 70.237 68.868 0.040 0.000 0.933 34 T HN 0.351 nan 8.240 nan 0.000 0.447 35 V N 3.516 123.411 119.914 -0.033 0.000 2.389 35 V HA 0.578 4.698 4.120 0.000 0.000 0.264 35 V C 0.467 176.539 176.094 -0.037 0.000 1.049 35 V CA -0.659 61.618 62.300 -0.038 0.000 0.932 35 V CB 0.306 32.116 31.823 -0.022 0.000 1.011 35 V HN 1.031 nan 8.190 nan 0.000 0.475 36 A N 4.272 127.059 122.820 -0.054 0.000 2.303 36 A HA 0.770 5.090 4.320 0.000 0.000 0.320 36 A C 0.503 178.068 177.584 -0.032 0.000 1.192 36 A CA -0.235 51.775 52.037 -0.044 0.000 0.821 36 A CB 1.079 20.037 19.000 -0.070 0.000 1.188 36 A HN 0.926 nan 8.150 nan 0.000 0.492 37 G N 1.245 110.033 108.800 -0.019 0.000 2.349 37 G HA2 0.416 4.376 3.960 0.000 0.000 0.281 37 G HA3 0.416 4.376 3.960 0.000 0.000 0.281 37 G C 0.688 175.581 174.900 -0.012 0.000 1.182 37 G CA -0.304 44.788 45.100 -0.013 0.000 0.899 37 G HN 0.895 nan 8.290 nan 0.000 0.455 38 L N 3.397 124.614 121.223 -0.010 0.000 2.042 38 L HA -0.047 4.293 4.340 0.000 0.000 0.210 38 L C 2.606 179.475 176.870 -0.003 0.000 1.076 38 L CA 2.761 57.597 54.840 -0.006 0.000 0.749 38 L CB -0.166 41.893 42.059 -0.000 0.000 0.893 38 L HN 0.524 nan 8.230 nan 0.000 0.432 39 A N -1.593 121.226 122.820 -0.002 0.000 2.251 39 A HA 0.572 4.893 4.320 0.000 0.000 0.209 39 A C 1.026 178.609 177.584 -0.000 0.000 1.187 39 A CA 0.550 52.587 52.037 -0.000 0.000 0.823 39 A CB -0.722 18.279 19.000 0.000 0.000 0.846 39 A HN 0.708 nan 8.150 nan 0.000 0.486 40 G N -0.973 107.826 108.800 -0.002 0.000 2.346 40 G HA2 0.032 3.992 3.960 0.000 0.000 0.294 40 G HA3 0.032 3.992 3.960 0.000 0.000 0.294 40 G C 0.015 174.914 174.900 -0.001 0.000 1.294 40 G CA -0.206 44.894 45.100 -0.000 0.000 0.962 40 G HN 0.043 nan 8.290 nan 0.000 0.508 41 K N 0.157 120.557 120.400 0.000 0.000 2.432 41 K HA 0.113 4.433 4.320 0.000 0.000 0.196 41 K C 0.250 176.850 176.600 -0.000 0.000 1.038 41 K CA 0.514 56.801 56.287 0.001 0.000 0.986 41 K CB -0.001 32.500 32.500 0.002 0.000 0.782 41 K HN 0.430 nan 8.250 nan 0.000 0.485 42 D N 2.164 122.564 120.400 -0.001 0.000 2.368 42 D HA 0.051 4.691 4.640 0.000 0.000 0.240 42 D C -2.209 174.090 176.300 -0.002 0.000 1.169 42 D CA -1.575 52.424 54.000 -0.001 0.000 0.906 42 D CB 0.192 40.991 40.800 -0.001 0.000 1.187 42 D HN -0.015 nan 8.370 nan 0.000 0.435 43 P HA 0.005 nan 4.420 nan 0.000 0.268 43 P C -0.563 176.735 177.300 -0.003 0.000 1.208 43 P CA -0.161 62.938 63.100 -0.002 0.000 0.777 43 P CB 0.612 32.311 31.700 -0.002 0.000 0.875 44 V N 3.308 123.219 119.914 -0.005 0.000 2.409 44 V HA 0.230 4.350 4.120 0.000 0.000 0.291 44 V C 0.527 176.617 176.094 -0.006 0.000 1.020 44 V CA -0.524 61.773 62.300 -0.006 0.000 0.848 44 V CB 1.175 32.994 31.823 -0.007 0.000 0.990 44 V HN 0.539 nan 8.190 nan 0.000 0.430 45 Q N 3.505 123.301 119.800 -0.006 0.000 2.323 45 Q HA 0.275 4.615 4.340 0.000 0.000 0.257 45 Q C -0.430 175.564 176.000 -0.009 0.000 1.022 45 Q CA -0.378 55.420 55.803 -0.007 0.000 0.919 45 Q CB 0.719 29.453 28.738 -0.006 0.000 1.220 45 Q HN 0.884 nan 8.270 nan 0.000 0.427 46 C N 1.611 120.905 119.300 -0.011 0.000 2.470 46 C HA 0.111 4.572 4.460 0.000 0.000 0.350 46 C C 2.279 177.259 174.990 -0.015 0.000 1.341 46 C CA 0.056 59.066 59.018 -0.014 0.000 2.440 46 C CB 0.866 28.598 27.740 -0.014 0.000 2.295 46 C HN 1.076 nan 8.230 nan 0.000 0.645 47 S N 0.787 116.475 115.700 -0.020 0.000 2.387 47 S HA -0.179 4.291 4.470 0.000 0.000 0.230 47 S C 1.197 175.785 174.600 -0.020 0.000 1.035 47 S CA 1.473 59.660 58.200 -0.023 0.000 1.014 47 S CB -0.271 62.910 63.200 -0.032 0.000 0.836 47 S HN 0.748 nan 8.310 nan 0.000 0.466 48 R N 0.860 121.350 120.500 -0.017 0.000 2.609 48 R HA 0.332 4.672 4.340 0.000 0.000 0.326 48 R C -0.401 175.893 176.300 -0.009 0.000 1.090 48 R CA 0.294 56.387 56.100 -0.013 0.000 1.072 48 R CB -0.315 29.978 30.300 -0.011 0.000 1.330 48 R HN 0.240 nan 8.270 nan 0.000 0.572 49 D N -1.733 118.661 120.400 -0.010 0.000 3.028 49 D HA -0.155 4.485 4.640 0.000 0.000 0.207 49 D C -0.496 175.800 176.300 -0.006 0.000 1.100 49 D CA 0.825 54.821 54.000 -0.007 0.000 0.995 49 D CB -1.269 39.528 40.800 -0.006 0.000 1.108 49 D HN 0.058 nan 8.370 nan 0.000 0.421 50 V N 0.933 120.844 119.914 -0.006 0.000 2.655 50 V HA 0.140 4.260 4.120 0.000 0.000 0.300 50 V C 0.999 177.090 176.094 -0.006 0.000 1.044 50 V CA -0.081 62.216 62.300 -0.005 0.000 1.095 50 V CB 1.648 33.468 31.823 -0.005 0.000 0.952 50 V HN -0.037 nan 8.190 nan 0.000 0.485 51 V N 7.067 126.979 119.914 -0.004 0.000 2.347 51 V HA 0.471 4.591 4.120 0.000 0.000 0.280 51 V C -0.050 176.042 176.094 -0.004 0.000 1.021 51 V CA -0.297 62.001 62.300 -0.004 0.000 0.847 51 V CB 1.369 33.190 31.823 -0.003 0.000 0.990 51 V HN 0.631 nan 8.190 nan 0.000 0.444 52 I N 3.998 124.565 120.570 -0.005 0.000 2.441 52 I HA 0.371 4.541 4.170 0.000 0.000 0.295 52 I C -0.153 175.962 176.117 -0.004 0.000 0.994 52 I CA -0.350 60.947 61.300 -0.005 0.000 1.144 52 I CB 1.822 39.818 38.000 -0.007 0.000 1.314 52 I HN 0.571 nan 8.210 nan 0.000 0.445 53 C N 8.871 128.170 119.300 -0.003 0.000 2.281 53 C HA 0.466 4.926 4.460 0.000 0.000 0.336 53 C C -1.801 173.187 174.990 -0.003 0.000 1.217 53 C CA -1.603 57.414 59.018 -0.002 0.000 1.730 53 C CB -0.323 27.417 27.740 -0.000 0.000 2.338 53 C HN 0.499 nan 8.230 nan 0.000 0.521 54 P HA 0.189 nan 4.420 nan 0.000 0.272 54 P C 0.329 177.628 177.300 -0.002 0.000 1.230 54 P CA 0.166 63.262 63.100 -0.006 0.000 0.788 54 P CB 0.764 32.459 31.700 -0.008 0.000 0.949 55 D N -0.500 119.899 120.400 -0.002 0.000 2.183 55 D HA 0.101 4.741 4.640 0.000 0.000 0.203 55 D C 0.718 177.022 176.300 0.008 0.000 0.969 55 D CA 1.296 55.298 54.000 0.004 0.000 0.842 55 D CB 0.157 40.962 40.800 0.008 0.000 0.957 55 D HN 0.501 nan 8.370 nan 0.000 0.484 56 A N -0.152 122.671 122.820 0.005 0.000 2.610 56 A HA 0.490 4.810 4.320 0.000 0.000 0.291 56 A C -0.398 177.188 177.584 0.003 0.000 1.086 56 A CA -0.532 51.510 52.037 0.009 0.000 0.677 56 A CB 1.037 20.049 19.000 0.020 0.000 1.278 56 A HN 0.017 nan 8.150 nan 0.000 0.414 57 S N 0.094 115.797 115.700 0.005 0.000 2.584 57 S HA 0.314 4.784 4.470 0.000 0.000 0.270 57 S C 1.062 175.663 174.600 0.001 0.000 1.346 57 S CA 0.122 58.323 58.200 0.002 0.000 1.018 57 S CB 0.608 63.811 63.200 0.004 0.000 0.899 57 S HN 1.629 nan 8.310 nan 0.000 0.542 58 L N 1.874 123.093 121.223 -0.006 0.000 2.042 58 L HA -0.114 4.226 4.340 0.000 0.000 0.210 58 L C 2.524 179.397 176.870 0.006 0.000 1.076 58 L CA 2.216 57.051 54.840 -0.010 0.000 0.749 58 L CB -1.232 40.817 42.059 -0.017 0.000 0.893 58 L HN 0.956 nan 8.230 nan 0.000 0.432 59 E N -1.509 118.695 120.200 0.007 0.000 2.077 59 E HA -0.248 4.103 4.350 0.000 0.000 0.193 59 E C 1.700 178.314 176.600 0.023 0.000 0.989 59 E CA 1.335 57.742 56.400 0.013 0.000 0.800 59 E CB -0.507 29.197 29.700 0.008 0.000 0.746 59 E HN 0.446 nan 8.360 nan 0.000 0.452 60 D N 1.110 121.524 120.400 0.023 0.000 2.097 60 D HA -0.110 4.530 4.640 0.000 0.000 0.195 60 D C 2.052 178.386 176.300 0.055 0.000 0.989 60 D CA 1.776 55.794 54.000 0.031 0.000 0.827 60 D CB -0.371 40.444 40.800 0.025 0.000 0.966 60 D HN 0.270 nan 8.370 nan 0.000 0.456 61 A N 0.527 123.386 122.820 0.064 0.000 1.933 61 A HA -0.209 4.111 4.320 0.000 0.000 0.218 61 A C 2.049 179.753 177.584 0.200 0.000 1.175 61 A CA 1.820 53.934 52.037 0.127 0.000 0.628 61 A CB -0.516 18.517 19.000 0.055 0.000 0.814 61 A HN 0.203 nan 8.150 nan 0.000 0.444 62 K N -0.111 120.362 120.400 0.121 0.000 2.147 62 K HA -0.145 4.175 4.320 0.000 0.000 0.205 62 K C 1.788 178.447 176.600 0.099 0.000 1.049 62 K CA 1.636 58.004 56.287 0.136 0.000 0.936 62 K CB -0.130 32.409 32.500 0.066 0.000 0.722 62 K HN 0.395 nan 8.250 nan 0.000 0.446 63 K N 0.307 120.745 120.400 0.063 0.000 2.283 63 K HA -0.058 4.262 4.320 0.000 0.000 0.202 63 K C 1.045 177.651 176.600 0.010 0.000 1.048 63 K CA 0.989 57.292 56.287 0.028 0.000 0.948 63 K CB 0.270 32.782 32.500 0.020 0.000 0.742 63 K HN 0.142 nan 8.250 nan 0.000 0.458 64 E N 0.121 120.337 120.200 0.026 0.000 2.444 64 E HA 0.084 4.434 4.350 0.000 0.000 0.191 64 E C 0.784 177.256 176.600 -0.213 0.000 1.041 64 E CA 0.020 56.397 56.400 -0.037 0.000 0.883 64 E CB 0.494 30.205 29.700 0.019 0.000 1.024 64 E HN 0.273 nan 8.360 nan 0.000 0.470 65 G N 2.658 111.330 108.800 -0.214 0.000 2.535 65 G HA2 0.348 4.308 3.960 0.000 0.000 0.282 65 G HA3 0.348 4.308 3.960 0.000 0.000 0.282 65 G C -1.928 172.799 174.900 -0.287 0.000 1.350 65 G CA -0.698 44.117 45.100 -0.475 0.000 1.039 65 G HN 0.011 nan 8.290 nan 0.000 0.509 66 P HA 0.373 nan 4.420 nan 0.000 0.279 66 P C -1.578 175.491 177.300 -0.385 0.000 1.276 66 P CA -0.387 62.599 63.100 -0.190 0.000 0.801 66 P CB 0.819 32.488 31.700 -0.051 0.000 1.127 67 Y N -1.232 119.062 120.300 -0.010 0.000 2.468 67 Y HA 0.196 4.746 4.550 0.000 0.000 0.342 67 Y C 1.650 177.543 175.900 -0.012 0.000 1.021 67 Y CA -0.338 57.756 58.100 -0.011 0.000 1.079 67 Y CB 1.180 39.634 38.460 -0.010 0.000 1.226 67 Y HN 0.283 nan 8.280 nan 0.000 0.460 68 D N 0.687 121.163 120.400 0.127 0.000 2.269 68 D HA -0.038 4.602 4.640 0.000 0.000 0.208 68 D C -0.272 176.065 176.300 0.062 0.000 0.963 68 D CA 1.230 55.270 54.000 0.066 0.000 0.864 68 D CB 0.728 41.550 40.800 0.036 0.000 0.936 68 D HN 0.185 nan 8.370 nan 0.000 0.505 69 V N 0.606 120.568 119.914 0.081 0.000 2.932 69 V HA 0.279 4.399 4.120 0.000 0.000 0.307 69 V C -1.410 174.696 176.094 0.021 0.000 1.147 69 V CA -0.715 61.605 62.300 0.033 0.000 0.951 69 V CB 2.625 34.438 31.823 -0.017 0.000 1.031 69 V HN -0.265 nan 8.190 nan 0.000 0.426 70 V N 6.508 126.424 119.914 0.004 0.000 2.417 70 V HA 0.583 4.703 4.120 0.000 0.000 0.291 70 V C -0.340 175.749 176.094 -0.008 0.000 1.024 70 V CA -0.498 61.782 62.300 -0.034 0.000 0.861 70 V CB 1.753 33.566 31.823 -0.018 0.000 0.985 70 V HN 0.665 nan 8.190 nan 0.000 0.436 71 V N 6.490 126.393 119.914 -0.019 0.000 2.417 71 V HA 0.490 4.610 4.120 0.000 0.000 0.291 71 V C -0.281 175.848 176.094 0.058 0.000 1.024 71 V CA -0.525 61.802 62.300 0.046 0.000 0.861 71 V CB 1.739 33.579 31.823 0.029 0.000 0.985 71 V HN 0.640 nan 8.190 nan 0.000 0.436 72 L N 7.088 128.373 121.223 0.103 0.000 2.295 72 L HA 0.465 4.805 4.340 0.000 0.000 0.281 72 L C -2.457 174.443 176.870 0.049 0.000 1.018 72 L CA -1.688 53.189 54.840 0.062 0.000 0.841 72 L CB 1.720 43.812 42.059 0.054 0.000 1.218 72 L HN 0.407 nan 8.230 nan 0.000 0.424 73 P HA 0.117 nan 4.420 nan 0.000 0.271 73 P C 0.225 177.498 177.300 -0.044 0.000 1.244 73 P CA -0.146 62.944 63.100 -0.016 0.000 0.793 73 P CB 0.822 32.517 31.700 -0.009 0.000 0.984 74 G N -1.132 107.623 108.800 -0.074 0.000 2.882 74 G HA2 0.554 4.514 3.960 0.000 0.000 0.164 74 G HA3 0.554 4.514 3.960 0.000 0.000 0.164 74 G C -0.124 174.741 174.900 -0.057 0.000 1.429 74 G CA -0.494 44.564 45.100 -0.070 0.000 1.059 74 G HN 0.830 nan 8.290 nan 0.000 0.581 75 G N -0.993 107.765 108.800 -0.069 0.000 3.307 75 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 75 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 75 G C 0.418 175.283 174.900 -0.059 0.000 0.983 75 G CA 0.273 45.334 45.100 -0.066 0.000 0.804 75 G HN 0.562 nan 8.290 nan 0.000 0.531 76 N N 0.504 119.164 118.700 -0.067 0.000 2.104 76 N HA -0.097 4.643 4.740 0.000 0.000 0.190 76 N C 2.452 177.941 175.510 -0.036 0.000 1.024 76 N CA 1.175 54.193 53.050 -0.053 0.000 0.853 76 N CB -0.120 38.333 38.487 -0.057 0.000 1.008 76 N HN 0.478 nan 8.380 nan 0.000 0.424 77 L N 0.362 121.565 121.223 -0.033 0.000 2.109 77 L HA 0.012 4.352 4.340 0.000 0.000 0.207 77 L C 2.269 179.129 176.870 -0.017 0.000 1.086 77 L CA 1.340 56.167 54.840 -0.023 0.000 0.760 77 L CB -1.685 40.362 42.059 -0.021 0.000 0.910 77 L HN 0.165 nan 8.230 nan 0.000 0.437 78 G N -0.590 108.198 108.800 -0.020 0.000 2.421 78 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 78 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 78 G C 1.742 176.637 174.900 -0.008 0.000 1.171 78 G CA 0.894 45.986 45.100 -0.014 0.000 0.775 78 G HN 0.469 nan 8.290 nan 0.000 0.543 79 A N 0.158 122.969 122.820 -0.015 0.000 1.933 79 A HA -0.092 4.228 4.320 0.000 0.000 0.218 79 A C 2.307 179.887 177.584 -0.007 0.000 1.175 79 A CA 2.261 54.291 52.037 -0.010 0.000 0.628 79 A CB -0.445 18.543 19.000 -0.020 0.000 0.814 79 A HN 0.417 nan 8.150 nan 0.000 0.444 80 Q N 0.413 120.206 119.800 -0.012 0.000 2.084 80 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 80 Q C 1.825 177.826 176.000 0.001 0.000 0.978 80 Q CA 2.035 57.832 55.803 -0.011 0.000 0.844 80 Q CB -0.301 28.429 28.738 -0.012 0.000 0.898 80 Q HN 0.659 nan 8.270 nan 0.000 0.426 81 N N -0.256 118.448 118.700 0.006 0.000 2.166 81 N HA -0.122 4.619 4.740 0.000 0.000 0.186 81 N C 1.689 177.223 175.510 0.040 0.000 1.019 81 N CA 1.196 54.257 53.050 0.018 0.000 0.856 81 N CB -0.217 38.276 38.487 0.010 0.000 0.993 81 N HN 0.309 nan 8.380 nan 0.000 0.426 82 L N 0.910 122.160 121.223 0.044 0.000 2.046 82 L HA -0.154 4.186 4.340 0.000 0.000 0.208 82 L C 2.494 179.467 176.870 0.172 0.000 1.077 82 L CA 1.334 56.228 54.840 0.090 0.000 0.747 82 L CB -0.632 41.469 42.059 0.071 0.000 0.896 82 L HN 0.240 nan 8.230 nan 0.000 0.432 83 S N -0.642 115.090 115.700 0.052 0.000 2.423 83 S HA -0.182 4.288 4.470 0.000 0.000 0.231 83 S C 1.603 176.176 174.600 -0.046 0.000 1.014 83 S CA 1.068 59.205 58.200 -0.106 0.000 0.965 83 S CB -0.260 62.870 63.200 -0.117 0.000 0.785 83 S HN 0.510 nan 8.310 nan 0.000 0.495 84 E N 1.024 121.256 120.200 0.052 0.000 2.479 84 E HA 0.182 4.532 4.350 0.000 0.000 0.193 84 E C 0.127 176.794 176.600 0.112 0.000 1.049 84 E CA -0.100 56.339 56.400 0.066 0.000 0.870 84 E CB 0.371 30.091 29.700 0.033 0.000 0.944 84 E HN 0.435 nan 8.360 nan 0.000 0.492 85 S N 0.165 115.961 115.700 0.159 0.000 2.452 85 S HA 0.361 4.831 4.470 0.000 0.000 0.284 85 S C 0.985 175.624 174.600 0.064 0.000 1.171 85 S CA -0.196 58.062 58.200 0.096 0.000 1.064 85 S CB 1.280 64.519 63.200 0.065 0.000 0.967 85 S HN 0.230 nan 8.310 nan 0.000 0.484 86 A N 5.371 128.209 122.820 0.029 0.000 1.933 86 A HA 0.102 4.423 4.320 0.000 0.000 0.218 86 A C 2.325 179.867 177.584 -0.071 0.000 1.175 86 A CA 1.749 53.776 52.037 -0.017 0.000 0.628 86 A CB -1.187 17.812 19.000 -0.002 0.000 0.814 86 A HN 1.171 nan 8.150 nan 0.000 0.444 87 A N -0.515 122.276 122.820 -0.048 0.000 1.902 87 A HA -0.007 4.313 4.320 0.000 0.000 0.217 87 A C 2.217 179.744 177.584 -0.094 0.000 1.181 87 A CA 1.784 53.788 52.037 -0.055 0.000 0.623 87 A CB -0.917 18.067 19.000 -0.028 0.000 0.818 87 A HN 0.390 nan 8.150 nan 0.000 0.443 88 V N 0.398 120.244 119.914 -0.113 0.000 2.343 88 V HA -0.276 3.844 4.120 0.000 0.000 0.247 88 V C 2.544 178.417 176.094 -0.368 0.000 1.051 88 V CA 2.386 64.589 62.300 -0.160 0.000 1.036 88 V CB -0.686 31.105 31.823 -0.054 0.000 0.654 88 V HN 0.728 nan 8.190 nan 0.000 0.451 89 K N 0.198 120.192 120.400 -0.677 0.000 2.063 89 K HA -0.250 4.070 4.320 0.000 0.000 0.208 89 K C 2.088 178.518 176.600 -0.284 0.000 1.048 89 K CA 1.984 57.826 56.287 -0.741 0.000 0.928 89 K CB -0.149 32.007 32.500 -0.574 0.000 0.713 89 K HN 0.567 nan 8.250 nan 0.000 0.442 90 E N 0.490 120.578 120.200 -0.187 0.000 2.038 90 E HA -0.205 4.146 4.350 0.000 0.000 0.195 90 E C 2.074 178.629 176.600 -0.075 0.000 1.000 90 E CA 1.752 58.092 56.400 -0.099 0.000 0.803 90 E CB -0.130 29.530 29.700 -0.066 0.000 0.750 90 E HN 0.347 nan 8.360 nan 0.000 0.448 91 I N 0.790 121.315 120.570 -0.075 0.000 2.226 91 I HA -0.284 3.886 4.170 0.000 0.000 0.245 91 I C 2.241 178.339 176.117 -0.032 0.000 1.100 91 I CA 0.982 62.261 61.300 -0.036 0.000 1.374 91 I CB -0.114 37.866 38.000 -0.032 0.000 1.057 91 I HN 0.120 nan 8.210 nan 0.000 0.413 92 L N 0.226 121.413 121.223 -0.061 0.000 2.109 92 L HA -0.195 4.145 4.340 0.000 0.000 0.207 92 L C 2.543 179.399 176.870 -0.022 0.000 1.086 92 L CA 1.251 56.074 54.840 -0.028 0.000 0.760 92 L CB -0.518 41.531 42.059 -0.016 0.000 0.910 92 L HN 0.175 nan 8.230 nan 0.000 0.437 93 K N 0.417 120.790 120.400 -0.047 0.000 2.097 93 K HA -0.169 4.151 4.320 0.000 0.000 0.205 93 K C 1.947 178.534 176.600 -0.022 0.000 1.050 93 K CA 1.183 57.448 56.287 -0.037 0.000 0.938 93 K CB 0.123 32.593 32.500 -0.050 0.000 0.718 93 K HN 0.293 nan 8.250 nan 0.000 0.442 94 E N -0.026 120.163 120.200 -0.018 0.000 2.072 94 E HA -0.245 4.105 4.350 0.000 0.000 0.191 94 E C 2.083 178.687 176.600 0.007 0.000 0.985 94 E CA 1.142 57.539 56.400 -0.005 0.000 0.801 94 E CB 0.042 29.742 29.700 0.000 0.000 0.750 94 E HN 0.256 nan 8.360 nan 0.000 0.452 95 Q N 1.292 121.100 119.800 0.015 0.000 2.079 95 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 95 Q C 1.884 177.897 176.000 0.021 0.000 0.974 95 Q CA 1.663 57.482 55.803 0.027 0.000 0.840 95 Q CB -0.025 28.735 28.738 0.037 0.000 0.898 95 Q HN 0.247 nan 8.270 nan 0.000 0.430 96 E N -0.446 119.763 120.200 0.016 0.000 2.085 96 E HA -0.266 4.084 4.350 0.000 0.000 0.194 96 E C 1.674 178.279 176.600 0.008 0.000 0.994 96 E CA 1.371 57.781 56.400 0.015 0.000 0.801 96 E CB -0.230 29.476 29.700 0.010 0.000 0.743 96 E HN 0.442 nan 8.360 nan 0.000 0.453 97 N N 0.603 119.303 118.700 0.001 0.000 2.223 97 N HA -0.187 4.553 4.740 0.000 0.000 0.185 97 N C 1.724 177.236 175.510 0.002 0.000 1.016 97 N CA 1.545 54.594 53.050 -0.002 0.000 0.863 97 N CB -0.100 38.383 38.487 -0.007 0.000 0.983 97 N HN 0.198 nan 8.380 nan 0.000 0.429 98 R N 0.291 120.795 120.500 0.006 0.000 2.310 98 R HA 0.171 4.511 4.340 0.000 0.000 0.202 98 R C -0.194 176.112 176.300 0.009 0.000 0.933 98 R CA 0.093 56.197 56.100 0.006 0.000 1.054 98 R CB -0.157 30.146 30.300 0.005 0.000 0.985 98 R HN -0.028 nan 8.270 nan 0.000 0.489 99 K N 0.058 120.466 120.400 0.013 0.000 3.161 99 K HA -0.125 4.195 4.320 0.000 0.000 0.270 99 K C -0.143 176.468 176.600 0.018 0.000 1.115 99 K CA 0.560 56.856 56.287 0.015 0.000 0.789 99 K CB -1.659 30.849 32.500 0.012 0.000 1.256 99 K HN 0.623 nan 8.250 nan 0.000 0.492 100 G N 0.470 109.283 108.800 0.022 0.000 2.410 100 G HA2 0.571 4.531 3.960 0.000 0.000 0.330 100 G HA3 0.571 4.531 3.960 0.000 0.000 0.330 100 G C -0.535 174.383 174.900 0.030 0.000 1.142 100 G CA -0.909 44.207 45.100 0.027 0.000 0.902 100 G HN 0.117 nan 8.290 nan 0.000 0.491 101 L N 0.785 122.023 121.223 0.026 0.000 2.456 101 L HA 0.477 4.817 4.340 0.000 0.000 0.272 101 L C -0.198 176.689 176.870 0.028 0.000 1.189 101 L CA 0.161 55.014 54.840 0.022 0.000 0.846 101 L CB 0.361 42.423 42.059 0.006 0.000 1.111 101 L HN 0.338 nan 8.230 nan 0.000 0.475 102 I N 4.867 125.460 120.570 0.037 0.000 2.466 102 I HA 0.626 4.796 4.170 0.000 0.000 0.289 102 I C -0.478 175.679 176.117 0.065 0.000 1.026 102 I CA -0.591 60.739 61.300 0.049 0.000 1.078 102 I CB 1.779 39.816 38.000 0.060 0.000 1.249 102 I HN 0.751 nan 8.210 nan 0.000 0.429 103 A N 5.090 127.960 122.820 0.084 0.000 2.343 103 A HA 0.951 5.271 4.320 0.000 0.000 0.308 103 A C -0.896 176.882 177.584 0.323 0.000 1.092 103 A CA -0.492 51.651 52.037 0.178 0.000 0.751 103 A CB 1.526 20.513 19.000 -0.021 0.000 1.203 103 A HN 0.811 nan 8.150 nan 0.000 0.452 104 A N 2.364 125.387 122.820 0.338 0.000 2.455 104 A HA 0.783 5.103 4.320 0.000 0.000 0.300 104 A C -0.822 176.670 177.584 -0.152 0.000 1.040 104 A CA -0.332 51.779 52.037 0.123 0.000 0.697 104 A CB 0.885 19.913 19.000 0.048 0.000 1.265 104 A HN 1.371 nan 8.150 nan 0.000 0.407 108 G N 1.692 110.464 108.800 -0.048 0.000 2.505 108 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 108 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 108 G C -0.248 174.639 174.900 -0.022 0.000 1.145 108 G CA 1.895 46.975 45.100 -0.034 0.000 0.761 108 G HN 0.488 nan 8.290 nan 0.000 0.571 109 P HA -0.049 nan 4.420 nan 0.000 0.225 109 P C 2.127 179.398 177.300 -0.050 0.000 1.148 109 P CA 1.802 64.867 63.100 -0.059 0.000 0.779 109 P CB -0.280 31.356 31.700 -0.105 0.000 0.780 110 T N -3.518 111.022 114.554 -0.023 0.000 3.007 110 T HA -0.006 4.344 4.350 0.000 0.000 0.270 110 T C 1.808 176.509 174.700 0.001 0.000 1.107 110 T CA 0.957 63.057 62.100 -0.000 0.000 1.118 110 T CB -0.890 67.979 68.868 0.002 0.000 0.889 110 T HN -0.001 nan 8.240 nan 0.000 0.506 111 A N 1.613 124.432 122.820 -0.002 0.000 1.969 111 A HA 0.224 4.544 4.320 0.000 0.000 0.218 111 A C 2.357 179.970 177.584 0.048 0.000 1.169 111 A CA 0.955 52.984 52.037 -0.012 0.000 0.635 111 A CB -0.740 18.295 19.000 0.059 0.000 0.810 111 A HN 0.568 nan 8.150 nan 0.000 0.445 112 L N -1.047 120.235 121.223 0.098 0.000 2.046 112 L HA -0.175 4.165 4.340 0.000 0.000 0.208 112 L C 2.544 179.589 176.870 0.292 0.000 1.077 112 L CA 1.194 56.143 54.840 0.182 0.000 0.747 112 L CB -0.708 41.438 42.059 0.144 0.000 0.896 112 L HN 0.454 nan 8.230 nan 0.000 0.432 113 L N 0.656 122.063 121.223 0.307 0.000 1.989 113 L HA -0.177 4.163 4.340 0.000 0.000 0.211 113 L C 2.695 179.701 176.870 0.227 0.000 1.071 113 L CA 2.112 57.220 54.840 0.447 0.000 0.749 113 L CB -0.836 41.427 42.059 0.341 0.000 0.890 113 L HN 0.156 nan 8.230 nan 0.000 0.431 114 A N -1.522 121.304 122.820 0.011 0.000 1.948 114 A HA -0.241 4.079 4.320 0.000 0.000 0.220 114 A C 1.843 179.300 177.584 -0.212 0.000 1.177 114 A CA 1.935 53.868 52.037 -0.172 0.000 0.636 114 A CB -0.886 17.878 19.000 -0.393 0.000 0.815 114 A HN 0.726 nan 8.150 nan 0.000 0.449 115 H N -1.334 117.766 119.070 0.050 0.000 2.520 115 H HA 0.203 4.759 4.556 0.000 0.000 0.284 115 H C 0.247 175.519 175.328 -0.093 0.000 1.037 115 H CA 0.483 56.526 56.048 -0.009 0.000 1.168 115 H CB -0.163 29.599 29.762 0.000 0.000 1.497 115 H HN 0.766 nan 8.280 nan 0.000 0.547 116 E N 1.019 121.162 120.200 -0.095 0.000 2.320 116 E HA -0.168 4.182 4.350 0.000 0.000 0.234 116 E C -0.940 175.361 176.600 -0.498 0.000 1.183 116 E CA -0.127 55.907 56.400 -0.609 0.000 0.713 116 E CB -0.994 28.353 29.700 -0.589 0.000 1.226 116 E HN 0.222 nan 8.360 nan 0.000 0.382 117 I N 0.677 121.169 120.570 -0.129 0.000 2.377 117 I HA 0.350 4.520 4.170 0.000 0.000 0.293 117 I C 1.611 177.852 176.117 0.208 0.000 0.987 117 I CA 0.797 62.107 61.300 0.015 0.000 1.185 117 I CB 0.907 38.973 38.000 0.111 0.000 1.341 117 I HN 0.407 nan 8.210 nan 0.000 0.455 118 G N 5.543 114.436 108.800 0.154 0.000 2.160 118 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 118 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 118 G C 0.311 175.457 174.900 0.411 0.000 1.008 118 G CA -0.295 44.976 45.100 0.285 0.000 0.724 118 G HN 0.545 nan 8.290 nan 0.000 0.514 119 F N -0.012 119.916 119.950 -0.038 0.000 2.602 119 F HA 0.299 4.826 4.527 0.000 0.000 0.367 119 F C 1.806 177.551 175.800 -0.091 0.000 1.126 119 F CA 1.000 58.833 58.000 -0.279 0.000 1.321 119 F CB 0.778 39.620 39.000 -0.264 0.000 1.094 119 F HN 0.625 nan 8.300 nan 0.000 0.594 120 G N 1.875 110.702 108.800 0.044 0.000 2.175 120 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 120 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 120 G C -0.079 174.895 174.900 0.125 0.000 0.982 120 G CA -0.033 45.112 45.100 0.075 0.000 0.641 120 G HN 0.600 nan 8.290 nan 0.000 0.527 121 S N 0.165 115.996 115.700 0.218 0.000 2.610 121 S HA 0.567 5.037 4.470 0.000 0.000 0.273 121 S C 0.346 175.076 174.600 0.217 0.000 1.274 121 S CA -0.382 57.952 58.200 0.223 0.000 1.023 121 S CB 1.342 64.703 63.200 0.269 0.000 0.962 121 S HN 0.419 nan 8.310 nan 0.000 0.523 122 K N 1.585 122.060 120.400 0.124 0.000 2.276 122 K HA 0.484 4.804 4.320 0.000 0.000 0.283 122 K C -0.377 176.237 176.600 0.024 0.000 1.044 122 K CA -0.405 55.924 56.287 0.071 0.000 0.944 122 K CB 0.735 33.256 32.500 0.034 0.000 1.012 122 K HN 0.434 nan 8.250 nan 0.000 0.472 123 V N -1.178 118.709 119.914 -0.045 0.000 3.007 123 V HA 0.666 4.786 4.120 0.000 0.000 0.311 123 V C -0.525 175.368 176.094 -0.336 0.000 1.120 123 V CA -0.707 61.506 62.300 -0.144 0.000 0.980 123 V CB 2.018 33.721 31.823 -0.200 0.000 1.033 123 V HN 0.701 nan 8.190 nan 0.000 0.429 124 T N 1.549 115.906 114.554 -0.329 0.000 2.926 124 T HA 0.927 5.277 4.350 0.000 0.000 0.289 124 T C -0.225 174.351 174.700 -0.207 0.000 1.054 124 T CA 0.502 62.310 62.100 -0.486 0.000 1.015 124 T CB 1.801 70.452 68.868 -0.363 0.000 1.167 124 T HN 1.719 nan 8.240 nan 0.000 0.526 125 T N -0.711 113.805 114.554 -0.063 0.000 2.731 125 T HA 0.417 4.768 4.350 0.000 0.000 0.300 125 T C -0.646 174.107 174.700 0.088 0.000 1.283 125 T CA -0.812 61.325 62.100 0.062 0.000 1.005 125 T CB 0.688 69.658 68.868 0.169 0.000 1.420 125 T HN 0.709 nan 8.240 nan 0.000 0.503 126 H N 1.495 120.572 119.070 0.012 0.000 2.972 126 H HA 0.145 4.701 4.556 0.000 0.000 0.343 126 H C -1.733 173.634 175.328 0.064 0.000 1.054 126 H CA -0.731 55.327 56.048 0.016 0.000 1.412 126 H CB 1.247 31.002 29.762 -0.013 0.000 1.385 126 H HN 0.315 nan 8.280 nan 0.000 0.600 127 P HA -0.168 nan 4.420 nan 0.000 0.217 127 P C 1.634 179.003 177.300 0.113 0.000 1.151 127 P CA 1.303 64.396 63.100 -0.012 0.000 0.849 127 P CB 0.132 31.764 31.700 -0.114 0.000 0.787 128 L N -1.997 119.435 121.223 0.349 0.000 2.478 128 L HA 0.030 4.370 4.340 0.000 0.000 0.223 128 L C 2.055 178.979 176.870 0.090 0.000 1.140 128 L CA 0.763 55.713 54.840 0.182 0.000 0.842 128 L CB -0.660 41.489 42.059 0.149 0.000 0.953 128 L HN -0.055 nan 8.230 nan 0.000 0.452 129 A N -0.548 122.342 122.820 0.115 0.000 2.308 129 A HA -0.015 4.305 4.320 0.000 0.000 0.217 129 A C 2.210 179.807 177.584 0.021 0.000 1.216 129 A CA 0.036 52.106 52.037 0.055 0.000 0.864 129 A CB -0.089 18.953 19.000 0.071 0.000 0.902 129 A HN 0.244 nan 8.150 nan 0.000 0.499 130 K N 0.577 120.955 120.400 -0.036 0.000 2.032 130 K HA -0.224 4.096 4.320 0.000 0.000 0.209 130 K C 0.962 177.445 176.600 -0.196 0.000 1.048 130 K CA 2.008 58.150 56.287 -0.242 0.000 0.927 130 K CB -0.171 31.986 32.500 -0.573 0.000 0.712 130 K HN 0.310 nan 8.250 nan 0.000 0.441 131 D N 0.514 120.834 120.400 -0.134 0.000 2.144 131 D HA -0.160 4.480 4.640 0.000 0.000 0.199 131 D C 1.787 178.059 176.300 -0.047 0.000 0.984 131 D CA 1.074 55.017 54.000 -0.095 0.000 0.834 131 D CB -0.056 40.702 40.800 -0.070 0.000 0.955 131 D HN 0.322 nan 8.370 nan 0.000 0.465 132 K N 0.021 120.407 120.400 -0.024 0.000 2.026 132 K HA -0.151 4.169 4.320 0.000 0.000 0.208 132 K C 2.049 178.669 176.600 0.032 0.000 1.048 132 K CA 1.000 57.290 56.287 0.004 0.000 0.929 132 K CB -0.114 32.388 32.500 0.005 0.000 0.713 132 K HN -0.063 nan 8.250 nan 0.000 0.439 133 M N 0.349 119.969 119.600 0.034 0.000 2.159 133 M HA -0.079 4.401 4.480 0.000 0.000 0.263 133 M C 1.463 177.848 176.300 0.140 0.000 1.063 133 M CA 1.494 56.840 55.300 0.075 0.000 1.110 133 M CB 0.059 32.697 32.600 0.062 0.000 1.374 133 M HN 0.161 nan 8.290 nan 0.000 0.411 134 M N 0.024 119.661 119.600 0.062 0.000 2.561 134 M HA 0.124 4.604 4.480 0.000 0.000 0.238 134 M C 0.315 176.618 176.300 0.005 0.000 1.131 134 M CA 0.064 55.391 55.300 0.045 0.000 1.046 134 M CB -1.614 30.960 32.600 -0.044 0.000 1.532 134 M HN 0.201 nan 8.290 nan 0.000 0.497 135 N N 1.609 120.324 118.700 0.024 0.000 2.438 135 N HA 0.125 4.865 4.740 0.000 0.000 0.267 135 N C 1.143 176.645 175.510 -0.015 0.000 1.222 135 N CA 1.505 54.558 53.050 0.004 0.000 0.930 135 N CB 0.406 38.913 38.487 0.032 0.000 1.083 135 N HN 0.561 nan 8.380 nan 0.000 0.476 136 G N 2.413 111.141 108.800 -0.121 0.000 2.195 136 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 136 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 136 G C 0.752 175.297 174.900 -0.591 0.000 0.984 136 G CA 0.273 45.173 45.100 -0.333 0.000 0.633 136 G HN 1.506 nan 8.290 nan 0.000 0.525 137 G N -0.497 108.086 108.800 -0.361 0.000 2.221 137 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 137 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 137 G C 0.628 175.281 174.900 -0.411 0.000 1.041 137 G CA 1.263 46.184 45.100 -0.299 0.000 0.807 137 G HN 0.974 nan 8.290 nan 0.000 0.502 138 H N -1.725 117.106 119.070 -0.398 0.000 2.548 138 H HA 0.193 4.749 4.556 0.000 0.000 0.268 138 H C 0.682 175.530 175.328 -0.801 0.000 0.975 138 H CA 1.106 56.664 56.048 -0.817 0.000 1.195 138 H CB 0.352 29.058 29.762 -1.760 0.000 1.397 138 H HN 0.636 nan 8.280 nan 0.000 0.572 139 Y N -0.570 119.680 120.300 -0.082 0.000 2.602 139 Y HA 0.337 4.888 4.550 0.000 0.000 0.342 139 Y C 0.359 176.274 175.900 0.025 0.000 1.029 139 Y CA -1.003 57.101 58.100 0.007 0.000 1.080 139 Y CB 1.432 39.923 38.460 0.053 0.000 1.284 139 Y HN -0.311 nan 8.280 nan 0.000 0.485 140 T N 1.093 115.779 114.554 0.220 0.000 2.794 140 T HA 0.251 4.601 4.350 0.000 0.000 0.280 140 T C -1.335 173.469 174.700 0.172 0.000 0.987 140 T CA -0.512 61.680 62.100 0.154 0.000 0.993 140 T CB 0.258 69.182 68.868 0.094 0.000 0.939 140 T HN 0.381 nan 8.240 nan 0.000 0.449 141 Y N 2.171 122.496 120.300 0.042 0.000 2.304 141 Y HA 0.496 5.046 4.550 0.000 0.000 0.327 141 Y C 0.539 176.447 175.900 0.013 0.000 1.209 141 Y CA 0.023 58.136 58.100 0.022 0.000 1.299 141 Y CB 1.054 39.520 38.460 0.009 0.000 1.249 141 Y HN 0.589 nan 8.280 nan 0.000 0.519 142 S N 2.980 118.347 115.700 -0.555 0.000 2.536 142 S HA 0.356 4.826 4.470 0.000 0.000 0.287 142 S C -0.330 174.008 174.600 -0.436 0.000 1.101 142 S CA -0.673 57.321 58.200 -0.343 0.000 0.950 142 S CB 1.155 64.204 63.200 -0.252 0.000 1.056 142 S HN 0.820 nan 8.310 nan 0.000 0.481 143 E N 1.776 121.888 120.200 -0.148 0.000 2.463 143 E HA 0.151 4.501 4.350 0.000 0.000 0.193 143 E C -0.270 176.283 176.600 -0.078 0.000 1.041 143 E CA -0.277 56.076 56.400 -0.079 0.000 0.879 143 E CB 0.181 29.892 29.700 0.019 0.000 0.997 143 E HN 0.492 nan 8.360 nan 0.000 0.478 144 N N 1.349 119.993 118.700 -0.093 0.000 2.441 144 N HA 0.013 4.753 4.740 0.000 0.000 0.251 144 N C 0.918 176.392 175.510 -0.061 0.000 1.242 144 N CA 0.295 53.309 53.050 -0.060 0.000 0.898 144 N CB 0.699 39.156 38.487 -0.049 0.000 1.100 144 N HN 0.122 nan 8.380 nan 0.000 0.443 145 R N 0.326 120.808 120.500 -0.030 0.000 2.092 145 R HA 0.026 4.366 4.340 0.000 0.000 0.231 145 R C 0.024 176.322 176.300 -0.004 0.000 1.119 145 R CA 0.826 56.914 56.100 -0.020 0.000 0.970 145 R CB 0.201 30.503 30.300 0.003 0.000 0.864 145 R HN 0.274 nan 8.270 nan 0.000 0.440 146 V N 0.859 120.781 119.914 0.015 0.000 2.588 146 V HA 0.230 4.350 4.120 0.000 0.000 0.304 146 V C -0.967 175.136 176.094 0.015 0.000 1.042 146 V CA -0.902 61.426 62.300 0.048 0.000 0.877 146 V CB 2.009 33.888 31.823 0.093 0.000 0.996 146 V HN -0.007 nan 8.190 nan 0.000 0.425 147 E N 3.564 123.769 120.200 0.008 0.000 2.210 147 E HA 0.576 4.926 4.350 0.000 0.000 0.266 147 E C -0.968 175.643 176.600 0.018 0.000 0.883 147 E CA -0.631 55.761 56.400 -0.012 0.000 0.761 147 E CB 1.785 31.446 29.700 -0.065 0.000 1.156 147 E HN 0.605 nan 8.360 nan 0.000 0.412 148 K N 3.495 123.905 120.400 0.017 0.000 2.545 148 K HA 0.321 4.641 4.320 0.000 0.000 0.252 148 K C -1.612 175.003 176.600 0.025 0.000 0.948 148 K CA -0.643 55.660 56.287 0.027 0.000 0.827 148 K CB 1.046 33.560 32.500 0.024 0.000 1.128 148 K HN 0.402 nan 8.250 nan 0.000 0.429 149 D N 3.824 124.246 120.400 0.036 0.000 2.438 149 D HA 0.330 4.970 4.640 0.000 0.000 0.257 149 D C 0.682 177.010 176.300 0.047 0.000 1.148 149 D CA 0.847 54.872 54.000 0.042 0.000 0.902 149 D CB 0.943 41.776 40.800 0.055 0.000 1.062 149 D HN 0.850 nan 8.370 nan 0.000 0.518 150 G N 3.042 111.864 108.800 0.036 0.000 2.596 150 G HA2 -0.328 3.632 3.960 0.000 0.000 0.304 150 G HA3 -0.328 3.632 3.960 0.000 0.000 0.304 150 G C 0.881 175.801 174.900 0.034 0.000 1.189 150 G CA 0.450 45.570 45.100 0.034 0.000 0.986 150 G HN 0.527 nan 8.290 nan 0.000 0.548 151 L N 1.120 122.367 121.223 0.040 0.000 2.627 151 L HA 0.353 4.694 4.340 0.000 0.000 0.232 151 L C 0.296 177.197 176.870 0.051 0.000 1.150 151 L CA -0.093 54.771 54.840 0.039 0.000 0.917 151 L CB -0.055 42.026 42.059 0.037 0.000 1.104 151 L HN 0.229 nan 8.230 nan 0.000 0.445 152 I N 1.400 122.008 120.570 0.062 0.000 2.382 152 I HA 0.283 4.453 4.170 0.000 0.000 0.285 152 I C -0.553 175.602 176.117 0.064 0.000 1.007 152 I CA -0.254 61.090 61.300 0.074 0.000 1.142 152 I CB 1.893 39.954 38.000 0.102 0.000 1.289 152 I HN -0.023 nan 8.210 nan 0.000 0.453 153 L N 7.892 129.160 121.223 0.076 0.000 2.325 153 L HA 0.609 4.950 4.340 0.000 0.000 0.281 153 L C -0.060 176.916 176.870 0.178 0.000 1.004 153 L CA -0.012 54.886 54.840 0.098 0.000 0.823 153 L CB 1.555 43.650 42.059 0.060 0.000 1.236 153 L HN 0.771 nan 8.230 nan 0.000 0.415 154 T N 0.497 115.131 114.554 0.133 0.000 2.916 154 T HA 0.783 5.133 4.350 0.000 0.000 0.292 154 T C -0.543 174.181 174.700 0.040 0.000 1.064 154 T CA -0.713 61.434 62.100 0.079 0.000 1.011 154 T CB 2.025 70.871 68.868 -0.038 0.000 1.152 154 T HN 0.521 nan 8.240 nan 0.000 0.510 155 S N -1.416 114.207 115.700 -0.128 0.000 2.672 155 S HA 0.496 4.966 4.470 0.000 0.000 0.271 155 S C 0.054 174.536 174.600 -0.196 0.000 1.171 155 S CA -0.852 57.253 58.200 -0.159 0.000 0.817 155 S CB 1.619 64.705 63.200 -0.189 0.000 1.150 155 S HN 0.796 nan 8.310 nan 0.000 0.478 156 R N 0.071 120.486 120.500 -0.143 0.000 2.167 156 R HA 0.400 4.740 4.340 0.000 0.000 0.201 156 R C 0.935 177.212 176.300 -0.039 0.000 1.024 156 R CA 0.550 56.593 56.100 -0.095 0.000 1.053 156 R CB 0.275 30.512 30.300 -0.104 0.000 0.987 156 R HN 0.653 nan 8.270 nan 0.000 0.493 157 G N -0.317 108.459 108.800 -0.040 0.000 2.488 157 G HA2 0.206 4.166 3.960 0.000 0.000 0.301 157 G HA3 0.206 4.166 3.960 0.000 0.000 0.301 157 G C -2.589 172.310 174.900 -0.002 0.000 1.339 157 G CA -0.852 44.279 45.100 0.052 0.000 0.803 157 G HN -0.322 nan 8.290 nan 0.000 0.482 158 P HA -0.020 nan 4.420 nan 0.000 0.216 158 P C 1.899 179.215 177.300 0.028 0.000 1.153 158 P CA 1.958 65.059 63.100 0.003 0.000 0.858 158 P CB 0.133 31.843 31.700 0.017 0.000 0.789 159 G N -1.420 107.410 108.800 0.050 0.000 2.776 159 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 159 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 159 G C 1.032 175.984 174.900 0.087 0.000 1.145 159 G CA 1.127 46.274 45.100 0.078 0.000 0.791 159 G HN 0.389 nan 8.290 nan 0.000 0.530 160 T N -3.569 111.017 114.554 0.054 0.000 3.085 160 T HA 0.240 4.590 4.350 0.000 0.000 0.264 160 T C 2.053 176.808 174.700 0.093 0.000 1.019 160 T CA 0.605 62.745 62.100 0.066 0.000 0.910 160 T CB 0.451 69.330 68.868 0.017 0.000 1.059 160 T HN -0.007 nan 8.240 nan 0.000 0.542 161 S N 1.117 116.849 115.700 0.053 0.000 2.383 161 S HA 0.100 4.570 4.470 0.000 0.000 0.227 161 S C 1.217 175.839 174.600 0.038 0.000 1.026 161 S CA 0.845 59.058 58.200 0.023 0.000 0.981 161 S CB -0.503 62.626 63.200 -0.119 0.000 0.818 161 S HN 0.556 nan 8.310 nan 0.000 0.472 162 F N 1.886 121.893 119.950 0.095 0.000 2.134 162 F HA -0.078 4.449 4.527 0.000 0.000 0.299 162 F C 2.437 178.285 175.800 0.080 0.000 1.097 162 F CA 1.096 59.141 58.000 0.075 0.000 1.264 162 F CB -0.457 38.570 39.000 0.045 0.000 1.001 162 F HN 0.196 nan 8.300 nan 0.000 0.479 163 E N -0.325 120.035 120.200 0.267 0.000 2.077 163 E HA -0.246 4.104 4.350 0.000 0.000 0.193 163 E C 1.962 178.671 176.600 0.182 0.000 0.989 163 E CA 1.502 58.010 56.400 0.180 0.000 0.800 163 E CB -0.436 29.348 29.700 0.139 0.000 0.746 163 E HN 0.392 nan 8.360 nan 0.000 0.452 164 F N 1.498 121.465 119.950 0.029 0.000 2.075 164 F HA -0.200 4.328 4.527 0.000 0.000 0.297 164 F C 2.177 177.978 175.800 0.002 0.000 1.113 164 F CA 1.583 59.584 58.000 0.003 0.000 1.218 164 F CB -0.528 38.463 39.000 -0.015 0.000 0.984 164 F HN -0.031 nan 8.300 nan 0.000 0.472 165 A N 0.620 123.440 122.820 -0.001 0.000 1.902 165 A HA -0.125 4.195 4.320 0.000 0.000 0.217 165 A C 2.311 179.840 177.584 -0.090 0.000 1.181 165 A CA 1.815 53.769 52.037 -0.139 0.000 0.623 165 A CB -1.238 17.739 19.000 -0.038 0.000 0.818 165 A HN 0.510 nan 8.150 nan 0.000 0.443 166 L N -0.888 120.341 121.223 0.009 0.000 2.141 166 L HA -0.146 4.194 4.340 0.000 0.000 0.209 166 L C 3.015 179.873 176.870 -0.021 0.000 1.094 166 L CA 0.821 55.671 54.840 0.016 0.000 0.763 166 L CB -0.437 41.659 42.059 0.063 0.000 0.908 166 L HN 0.441 nan 8.230 nan 0.000 0.437 167 A N 0.361 123.159 122.820 -0.036 0.000 1.930 167 A HA -0.146 4.175 4.320 0.000 0.000 0.217 167 A C 2.198 179.723 177.584 -0.099 0.000 1.175 167 A CA 1.283 53.291 52.037 -0.047 0.000 0.627 167 A CB -0.536 18.453 19.000 -0.019 0.000 0.815 167 A HN 0.332 nan 8.150 nan 0.000 0.443 168 I N -0.458 119.997 120.570 -0.191 0.000 2.179 168 I HA -0.228 3.942 4.170 0.000 0.000 0.242 168 I C 2.352 178.405 176.117 -0.106 0.000 1.088 168 I CA 1.219 62.403 61.300 -0.195 0.000 1.357 168 I CB -0.441 37.371 38.000 -0.314 0.000 1.051 168 I HN 0.145 nan 8.210 nan 0.000 0.409 169 V N 0.715 120.578 119.914 -0.086 0.000 2.287 169 V HA -0.336 3.784 4.120 0.000 0.000 0.248 169 V C 2.501 178.576 176.094 -0.031 0.000 1.053 169 V CA 2.288 64.561 62.300 -0.045 0.000 1.027 169 V CB -0.673 31.134 31.823 -0.025 0.000 0.646 169 V HN 0.479 nan 8.190 nan 0.000 0.447 170 E N 0.064 120.246 120.200 -0.029 0.000 2.058 170 E HA -0.237 4.113 4.350 0.000 0.000 0.194 170 E C 2.227 178.816 176.600 -0.019 0.000 0.997 170 E CA 1.466 57.855 56.400 -0.018 0.000 0.801 170 E CB -0.304 29.388 29.700 -0.012 0.000 0.746 170 E HN 0.576 nan 8.360 nan 0.000 0.450 171 A N 0.064 122.867 122.820 -0.029 0.000 1.933 171 A HA -0.141 4.179 4.320 0.000 0.000 0.218 171 A C 1.972 179.544 177.584 -0.019 0.000 1.175 171 A CA 1.098 53.121 52.037 -0.023 0.000 0.628 171 A CB -0.287 18.694 19.000 -0.032 0.000 0.814 171 A HN 0.262 nan 8.150 nan 0.000 0.444 172 L N -0.821 120.388 121.223 -0.024 0.000 2.168 172 L HA 0.118 4.458 4.340 0.000 0.000 0.203 172 L C 1.329 178.192 176.870 -0.011 0.000 1.078 172 L CA 1.419 56.250 54.840 -0.016 0.000 0.780 172 L CB -0.462 41.586 42.059 -0.018 0.000 0.939 172 L HN 0.282 nan 8.230 nan 0.000 0.451 173 N N -0.900 117.793 118.700 -0.012 0.000 2.181 173 N HA 0.351 5.091 4.740 0.000 0.000 0.207 173 N C 0.469 175.975 175.510 -0.006 0.000 1.182 173 N CA 0.808 53.854 53.050 -0.007 0.000 0.893 173 N CB 1.136 39.619 38.487 -0.006 0.000 1.032 173 N HN 0.232 nan 8.380 nan 0.000 0.513 174 G N 0.911 109.707 108.800 -0.007 0.000 2.707 174 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 174 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 174 G C 0.340 175.238 174.900 -0.003 0.000 1.315 174 G CA -0.399 44.699 45.100 -0.004 0.000 0.832 174 G HN 0.082 nan 8.290 nan 0.000 0.573 175 K N -0.064 120.335 120.400 -0.002 0.000 2.097 175 K HA -0.099 4.221 4.320 0.000 0.000 0.206 175 K C 2.321 178.922 176.600 0.001 0.000 1.049 175 K CA 1.764 58.051 56.287 0.000 0.000 0.933 175 K CB -0.007 32.493 32.500 0.001 0.000 0.717 175 K HN 0.646 nan 8.250 nan 0.000 0.442 176 E N 0.868 121.068 120.200 0.001 0.000 2.072 176 E HA -0.151 4.199 4.350 0.000 0.000 0.191 176 E C 1.905 178.506 176.600 0.002 0.000 0.985 176 E CA 0.935 57.335 56.400 0.001 0.000 0.801 176 E CB 0.160 29.861 29.700 0.001 0.000 0.750 176 E HN -0.020 nan 8.360 nan 0.000 0.452 177 V N 1.371 121.285 119.914 0.001 0.000 2.343 177 V HA -0.282 3.838 4.120 0.000 0.000 0.247 177 V C 2.492 178.589 176.094 0.004 0.000 1.051 177 V CA 1.826 64.128 62.300 0.002 0.000 1.036 177 V CB -0.848 30.976 31.823 0.001 0.000 0.654 177 V HN 0.488 nan 8.190 nan 0.000 0.451 178 A N 0.040 122.863 122.820 0.004 0.000 1.908 178 A HA -0.176 4.144 4.320 0.000 0.000 0.218 178 A C 2.429 180.019 177.584 0.011 0.000 1.181 178 A CA 2.299 54.340 52.037 0.008 0.000 0.627 178 A CB -0.834 18.169 19.000 0.005 0.000 0.818 178 A HN 0.591 nan 8.150 nan 0.000 0.445 179 A N -0.843 121.981 122.820 0.007 0.000 1.933 179 A HA -0.196 4.124 4.320 0.000 0.000 0.218 179 A C 2.115 179.701 177.584 0.005 0.000 1.175 179 A CA 1.677 53.718 52.037 0.005 0.000 0.628 179 A CB -0.547 18.455 19.000 0.003 0.000 0.814 179 A HN 0.665 nan 8.150 nan 0.000 0.444 180 Q N -0.573 119.230 119.800 0.005 0.000 2.079 180 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 180 Q C 2.079 178.084 176.000 0.008 0.000 0.974 180 Q CA 1.600 57.406 55.803 0.005 0.000 0.840 180 Q CB -0.326 28.415 28.738 0.005 0.000 0.898 180 Q HN 0.475 nan 8.270 nan 0.000 0.430 181 V N 1.266 121.188 119.914 0.013 0.000 2.427 181 V HA -0.259 3.861 4.120 0.000 0.000 0.248 181 V C 2.230 178.339 176.094 0.025 0.000 1.051 181 V CA 1.799 64.113 62.300 0.022 0.000 1.048 181 V CB -0.458 31.381 31.823 0.027 0.000 0.666 181 V HN 0.312 nan 8.190 nan 0.000 0.456 182 K N 0.344 120.755 120.400 0.019 0.000 2.057 182 K HA -0.146 4.174 4.320 0.000 0.000 0.206 182 K C 2.224 178.817 176.600 -0.011 0.000 1.050 182 K CA 1.435 57.728 56.287 0.011 0.000 0.935 182 K CB -0.314 32.191 32.500 0.008 0.000 0.715 182 K HN 0.408 nan 8.250 nan 0.000 0.439 183 A N 1.664 124.479 122.820 -0.008 0.000 1.883 183 A HA -0.084 4.236 4.320 0.000 0.000 0.217 183 A C -0.544 177.028 177.584 -0.020 0.000 1.186 183 A CA 1.227 53.254 52.037 -0.016 0.000 0.624 183 A CB -1.509 17.485 19.000 -0.010 0.000 0.822 183 A HN 0.370 nan 8.150 nan 0.000 0.444 184 P HA 0.017 nan 4.420 nan 0.000 0.239 184 P C 0.915 178.205 177.300 -0.018 0.000 1.184 184 P CA 0.499 63.594 63.100 -0.010 0.000 0.760 184 P CB -0.041 31.660 31.700 0.003 0.000 0.884 185 L N -1.674 119.529 121.223 -0.034 0.000 2.418 185 L HA -0.005 4.335 4.340 0.000 0.000 0.218 185 L C 0.468 177.263 176.870 -0.125 0.000 1.125 185 L CA 0.087 54.883 54.840 -0.072 0.000 0.835 185 L CB -0.474 41.520 42.059 -0.108 0.000 0.953 185 L HN -0.253 nan 8.230 nan 0.000 0.454 186 V N -0.148 119.706 119.914 -0.100 0.000 5.925 186 V HA -0.268 3.852 4.120 0.000 0.000 0.321 186 V C 0.350 176.355 176.094 -0.150 0.000 0.499 186 V CA 0.314 62.554 62.300 -0.099 0.000 0.667 186 V CB -2.578 29.202 31.823 -0.072 0.000 0.336 186 V HN 0.233 nan 8.190 nan 0.000 1.132 187 L N 0.046 121.163 121.223 -0.177 0.000 2.453 187 L HA 0.404 4.744 4.340 0.000 0.000 0.261 187 L C 0.785 177.589 176.870 -0.110 0.000 1.179 187 L CA 0.196 54.918 54.840 -0.196 0.000 0.813 187 L CB 0.718 42.649 42.059 -0.212 0.000 1.110 187 L HN 0.336 nan 8.230 nan 0.000 0.466 188 K N 0.000 120.347 120.400 -0.088 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 188 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543