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 1ic1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTSVSPSKVI LPRGGSVLVT cSTScDQPKL LGIETPLPKK ELLLPGNNRK DATA SEQUENCE VYELSNVQED SQPMcYSNcP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV DATA SEQUENCE GKNLTLRcQV EGGAPRANLT VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DATA SEQUENCE DHHGANFScR TELDLRPQGL ELFENTSAPY QLQTFVLPAT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.014 176.000 0.023 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 T N -0.182 114.388 114.554 0.027 0.000 2.893 2 T HA 0.650 5.000 4.350 0.000 0.000 0.291 2 T C -1.001 173.713 174.700 0.023 0.000 1.028 2 T CA -0.494 61.620 62.100 0.022 0.000 0.995 2 T CB 2.137 71.024 68.868 0.031 0.000 1.051 2 T HN -0.062 nan 8.240 nan 0.000 0.470 3 S N 0.904 116.615 115.700 0.018 0.000 2.541 3 S HA 0.747 5.218 4.470 0.000 0.000 0.271 3 S C -1.577 173.035 174.600 0.020 0.000 1.133 3 S CA -0.592 57.622 58.200 0.024 0.000 0.876 3 S CB 1.683 64.897 63.200 0.024 0.000 1.105 3 S HN 0.606 nan 8.310 nan 0.000 0.470 4 V N 3.222 123.153 119.914 0.029 0.000 2.577 4 V HA 0.880 5.000 4.120 0.000 0.000 0.303 4 V C -0.744 175.374 176.094 0.040 0.000 1.042 4 V CA -0.080 62.236 62.300 0.028 0.000 0.872 4 V CB 1.750 33.583 31.823 0.016 0.000 0.998 4 V HN 0.826 nan 8.190 nan 0.000 0.423 5 S N 8.103 123.826 115.700 0.039 0.000 2.547 5 S HA 0.724 5.194 4.470 0.000 0.000 0.281 5 S C -2.960 171.666 174.600 0.043 0.000 1.118 5 S CA -1.304 56.922 58.200 0.043 0.000 0.947 5 S CB 2.421 65.642 63.200 0.035 0.000 1.053 5 S HN 0.790 nan 8.310 nan 0.000 0.482 6 P HA 0.095 nan 4.420 nan 0.000 0.268 6 P C 0.466 177.808 177.300 0.070 0.000 1.205 6 P CA 0.046 63.180 63.100 0.056 0.000 0.771 6 P CB 1.032 32.767 31.700 0.060 0.000 0.858 7 S N 1.682 117.429 115.700 0.079 0.000 2.402 7 S HA -0.072 4.398 4.470 0.000 0.000 0.229 7 S C 0.836 175.537 174.600 0.168 0.000 1.021 7 S CA 1.124 59.390 58.200 0.110 0.000 0.974 7 S CB -0.251 63.004 63.200 0.092 0.000 0.800 7 S HN 0.454 nan 8.310 nan 0.000 0.484 8 K N 0.230 120.714 120.400 0.140 0.000 2.532 8 K HA 0.569 4.889 4.320 0.000 0.000 0.265 8 K C -1.997 174.679 176.600 0.126 0.000 0.948 8 K CA -0.570 55.821 56.287 0.173 0.000 0.842 8 K CB 2.101 34.686 32.500 0.141 0.000 1.392 8 K HN 0.036 nan 8.250 nan 0.000 0.436 9 V N 3.040 123.035 119.914 0.136 0.000 3.012 9 V HA 0.568 4.689 4.120 0.000 0.000 0.307 9 V C -0.881 175.294 176.094 0.136 0.000 1.166 9 V CA -1.015 61.355 62.300 0.117 0.000 0.974 9 V CB 2.270 34.151 31.823 0.097 0.000 1.040 9 V HN 0.791 nan 8.190 nan 0.000 0.428 10 I N 5.240 125.900 120.570 0.151 0.000 2.478 10 I HA 0.724 4.894 4.170 0.000 0.000 0.287 10 I C -1.665 174.618 176.117 0.278 0.000 1.042 10 I CA -0.419 61.009 61.300 0.213 0.000 1.067 10 I CB 1.303 39.420 38.000 0.196 0.000 1.233 10 I HN 0.596 nan 8.210 nan 0.000 0.431 11 L N 5.940 127.326 121.223 0.272 0.000 2.359 11 L HA 0.844 5.184 4.340 0.000 0.000 0.256 11 L C -2.856 173.906 176.870 -0.180 0.000 1.026 11 L CA -2.722 52.220 54.840 0.169 0.000 0.828 11 L CB 0.068 42.167 42.059 0.065 0.000 1.406 11 L HN 0.245 nan 8.230 nan 0.000 0.413 12 P HA 0.203 nan 4.420 nan 0.000 0.269 12 P C -0.724 176.325 177.300 -0.418 0.000 1.209 12 P CA -0.332 62.237 63.100 -0.885 0.000 0.776 12 P CB 0.436 31.846 31.700 -0.485 0.000 0.876 13 R N 2.416 122.703 120.500 -0.354 0.000 2.446 13 R HA 0.224 4.565 4.340 0.000 0.000 0.325 13 R C 1.038 177.228 176.300 -0.184 0.000 0.997 13 R CA 1.289 57.255 56.100 -0.224 0.000 1.010 13 R CB -1.319 28.831 30.300 -0.249 0.000 0.946 13 R HN 0.862 nan 8.270 nan 0.000 0.422 14 G N 2.534 111.246 108.800 -0.147 0.000 2.238 14 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 14 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 14 G C 0.376 175.225 174.900 -0.086 0.000 0.996 14 G CA -0.306 44.728 45.100 -0.110 0.000 0.632 14 G HN 0.913 nan 8.290 nan 0.000 0.503 15 G N 1.178 109.917 108.800 -0.102 0.000 2.272 15 G HA2 0.508 4.468 3.960 0.000 0.000 0.247 15 G HA3 0.508 4.468 3.960 0.000 0.000 0.247 15 G C 0.590 175.467 174.900 -0.037 0.000 1.272 15 G CA 1.108 46.167 45.100 -0.069 0.000 0.921 15 G HN 1.573 nan 8.290 nan 0.000 0.495 16 S N 1.454 117.143 115.700 -0.019 0.000 2.499 16 S HA 0.422 4.892 4.470 0.000 0.000 0.275 16 S C 0.160 174.767 174.600 0.011 0.000 1.257 16 S CA -0.866 57.331 58.200 -0.005 0.000 1.050 16 S CB 1.865 65.064 63.200 -0.002 0.000 0.937 16 S HN 0.721 nan 8.310 nan 0.000 0.490 17 V N 3.988 123.912 119.914 0.017 0.000 2.837 17 V HA 0.673 4.793 4.120 0.000 0.000 0.310 17 V C -0.778 175.339 176.094 0.038 0.000 1.059 17 V CA -1.074 61.244 62.300 0.031 0.000 1.004 17 V CB 1.629 33.473 31.823 0.034 0.000 1.045 17 V HN 0.893 nan 8.190 nan 0.000 0.465 18 L N 5.636 126.884 121.223 0.042 0.000 2.349 18 L HA 0.747 5.087 4.340 0.000 0.000 0.278 18 L C -0.646 176.256 176.870 0.053 0.000 0.996 18 L CA 0.104 54.971 54.840 0.046 0.000 0.825 18 L CB 1.618 43.698 42.059 0.034 0.000 1.243 18 L HN 0.576 nan 8.230 nan 0.000 0.412 19 V N 3.505 123.463 119.914 0.073 0.000 3.040 19 V HA 0.745 4.865 4.120 0.000 0.000 0.312 19 V C -0.831 175.319 176.094 0.094 0.000 1.115 19 V CA -0.160 62.184 62.300 0.074 0.000 0.998 19 V CB 2.851 34.714 31.823 0.066 0.000 1.042 19 V HN 0.810 nan 8.190 nan 0.000 0.433 20 T N 3.861 118.458 114.554 0.072 0.000 2.890 20 T HA 0.418 4.768 4.350 0.000 0.000 0.295 20 T C -0.619 174.118 174.700 0.060 0.000 0.993 20 T CA -0.220 61.920 62.100 0.066 0.000 0.979 20 T CB 0.703 69.590 68.868 0.031 0.000 0.967 20 T HN 0.820 nan 8.240 nan 0.000 0.441 21 c N 3.426 122.075 118.600 0.082 0.000 2.405 21 c HA 0.884 5.455 4.570 0.000 0.000 0.365 21 c C 0.716 174.818 174.090 0.020 0.000 1.233 21 c CA -0.600 55.753 56.329 0.039 0.000 2.230 21 c CB 0.164 42.688 42.510 0.024 0.000 2.443 21 c HN 1.024 nan 8.230 nan 0.000 0.556 22 S N 0.446 116.149 115.700 0.004 0.000 2.607 22 S HA 0.797 5.267 4.470 0.000 0.000 0.273 22 S C -0.954 173.643 174.600 -0.004 0.000 1.148 22 S CA -0.636 57.564 58.200 -0.000 0.000 0.833 22 S CB 1.804 65.008 63.200 0.006 0.000 1.130 22 S HN 0.874 nan 8.310 nan 0.000 0.470 23 T N 0.399 114.951 114.554 -0.003 0.000 2.993 23 T HA 0.596 4.946 4.350 0.000 0.000 0.312 23 T C -0.905 173.799 174.700 0.005 0.000 1.115 23 T CA -0.442 61.659 62.100 0.001 0.000 1.027 23 T CB 1.256 70.122 68.868 -0.003 0.000 1.116 23 T HN 0.950 nan 8.240 nan 0.000 0.464 24 S N 2.593 118.299 115.700 0.010 0.000 2.438 24 S HA 0.422 4.892 4.470 0.000 0.000 0.227 24 S C 0.452 175.059 174.600 0.011 0.000 1.265 24 S CA -0.688 57.518 58.200 0.010 0.000 1.265 24 S CB -1.058 62.148 63.200 0.010 0.000 0.987 24 S HN 0.695 nan 8.310 nan 0.000 0.502 25 c N 1.273 119.880 118.600 0.011 0.000 2.345 25 c HA 0.431 5.001 4.570 0.000 0.000 0.369 25 c C 1.638 175.734 174.090 0.010 0.000 1.273 25 c CA -0.482 55.855 56.329 0.013 0.000 2.310 25 c CB 0.891 43.410 42.510 0.016 0.000 2.219 25 c HN 0.562 nan 8.230 nan 0.000 0.587 26 D N -0.077 120.330 120.400 0.010 0.000 2.077 26 D HA -0.031 4.609 4.640 0.000 0.000 0.196 26 D C 0.513 176.818 176.300 0.008 0.000 0.986 26 D CA 1.510 55.515 54.000 0.008 0.000 0.829 26 D CB -0.018 40.787 40.800 0.008 0.000 0.983 26 D HN 0.439 nan 8.370 nan 0.000 0.453 27 Q N 0.306 120.112 119.800 0.010 0.000 2.786 27 Q HA 0.240 4.580 4.340 0.000 0.000 0.240 27 Q C -2.616 173.392 176.000 0.013 0.000 0.928 27 Q CA -1.392 54.417 55.803 0.010 0.000 0.721 27 Q CB 2.540 31.284 28.738 0.009 0.000 1.318 27 Q HN 0.164 nan 8.270 nan 0.000 0.474 28 P HA 0.107 nan 4.420 nan 0.000 0.274 28 P C 0.511 177.823 177.300 0.020 0.000 1.470 28 P CA -0.187 62.925 63.100 0.019 0.000 1.001 28 P CB 0.324 32.032 31.700 0.013 0.000 1.332 29 K N 2.840 123.256 120.400 0.026 0.000 2.360 29 K HA -0.028 4.292 4.320 0.000 0.000 0.201 29 K C 0.442 177.065 176.600 0.038 0.000 1.046 29 K CA 0.690 56.994 56.287 0.028 0.000 0.940 29 K CB 0.166 32.684 32.500 0.029 0.000 0.748 29 K HN 0.388 nan 8.250 nan 0.000 0.465 30 L N 0.427 121.679 121.223 0.047 0.000 2.466 30 L HA 0.451 4.791 4.340 0.000 0.000 0.258 30 L C -1.871 175.008 176.870 0.015 0.000 0.973 30 L CA -1.237 53.640 54.840 0.061 0.000 0.826 30 L CB 2.330 44.470 42.059 0.135 0.000 1.372 30 L HN 0.033 nan 8.230 nan 0.000 0.409 31 L N 1.838 123.030 121.223 -0.052 0.000 2.434 31 L HA 0.994 5.334 4.340 0.000 0.000 0.260 31 L C -0.455 176.201 176.870 -0.356 0.000 0.983 31 L CA 0.134 54.862 54.840 -0.186 0.000 0.820 31 L CB 2.049 44.060 42.059 -0.081 0.000 1.361 31 L HN 0.709 nan 8.230 nan 0.000 0.410 32 G N 3.003 111.354 108.800 -0.749 0.000 2.342 32 G HA2 0.449 4.409 3.960 0.000 0.000 0.297 32 G HA3 0.449 4.409 3.960 0.000 0.000 0.297 32 G C -2.231 172.151 174.900 -0.864 0.000 1.313 32 G CA -0.265 44.366 45.100 -0.781 0.000 0.830 32 G HN 0.800 nan 8.290 nan 0.000 0.506 33 I N -0.370 119.923 120.570 -0.462 0.000 2.571 33 I HA 0.586 4.756 4.170 0.000 0.000 0.289 33 I C -1.014 175.102 176.117 -0.001 0.000 1.115 33 I CA -0.755 60.385 61.300 -0.267 0.000 1.045 33 I CB 2.240 39.892 38.000 -0.581 0.000 1.238 33 I HN 0.488 nan 8.210 nan 0.000 0.424 34 E N 5.305 125.572 120.200 0.111 0.000 2.122 34 E HA 0.239 4.589 4.350 0.000 0.000 0.288 34 E C -0.617 175.960 176.600 -0.038 0.000 1.260 34 E CA 0.019 56.443 56.400 0.040 0.000 1.344 34 E CB 0.254 29.959 29.700 0.007 0.000 1.337 34 E HN 0.581 nan 8.360 nan 0.000 0.484 35 T N 0.443 114.957 114.554 -0.067 0.000 2.942 35 T HA 0.501 4.851 4.350 0.000 0.000 0.289 35 T C -1.834 172.832 174.700 -0.057 0.000 1.044 35 T CA -1.816 60.240 62.100 -0.073 0.000 1.023 35 T CB 1.241 70.053 68.868 -0.093 0.000 1.123 35 T HN 0.168 nan 8.240 nan 0.000 0.512 36 P HA 0.273 nan 4.420 nan 0.000 0.238 36 P C 0.536 177.816 177.300 -0.034 0.000 1.183 36 P CA -0.016 63.060 63.100 -0.038 0.000 0.813 36 P CB 0.179 31.857 31.700 -0.037 0.000 0.944 37 L N 1.370 122.570 121.223 -0.038 0.000 2.483 37 L HA 0.079 4.419 4.340 0.000 0.000 0.277 37 L C -1.885 174.974 176.870 -0.018 0.000 1.248 37 L CA -1.152 53.670 54.840 -0.030 0.000 0.825 37 L CB -0.970 41.070 42.059 -0.032 0.000 1.096 37 L HN -0.120 nan 8.230 nan 0.000 0.512 38 P HA 0.129 nan 4.420 nan 0.000 0.274 38 P C -1.543 175.771 177.300 0.022 0.000 1.291 38 P CA -0.268 62.834 63.100 0.003 0.000 0.815 38 P CB 0.164 31.862 31.700 -0.003 0.000 0.897 39 K N 2.220 122.647 120.400 0.044 0.000 2.244 39 K HA 0.546 4.866 4.320 0.000 0.000 0.260 39 K C -0.431 176.249 176.600 0.134 0.000 0.951 39 K CA -1.067 55.282 56.287 0.103 0.000 0.826 39 K CB 1.914 34.486 32.500 0.121 0.000 1.108 39 K HN 0.002 nan 8.250 nan 0.000 0.433 40 K N 2.872 123.345 120.400 0.122 0.000 2.293 40 K HA 0.151 4.471 4.320 0.000 0.000 0.267 40 K C -0.840 175.766 176.600 0.009 0.000 1.010 40 K CA -0.418 55.905 56.287 0.060 0.000 0.875 40 K CB 1.820 34.331 32.500 0.019 0.000 1.106 40 K HN 0.774 nan 8.250 nan 0.000 0.450 41 E N 3.799 123.959 120.200 -0.067 0.000 2.343 41 E HA 0.324 4.674 4.350 0.000 0.000 0.269 41 E C -0.692 175.756 176.600 -0.254 0.000 1.047 41 E CA -0.496 55.659 56.400 -0.408 0.000 0.874 41 E CB 0.594 30.104 29.700 -0.315 0.000 1.033 41 E HN 0.401 nan 8.360 nan 0.000 0.409 42 L N 0.726 121.776 121.223 -0.288 0.000 2.341 42 L HA 0.469 4.809 4.340 0.000 0.000 0.254 42 L C -0.791 175.996 176.870 -0.138 0.000 1.040 42 L CA -1.198 53.546 54.840 -0.159 0.000 0.837 42 L CB 0.820 42.814 42.059 -0.109 0.000 1.425 42 L HN 0.411 nan 8.230 nan 0.000 0.414 43 L N 2.225 123.394 121.223 -0.090 0.000 2.433 43 L HA 0.391 4.731 4.340 0.000 0.000 0.284 43 L C -0.856 175.977 176.870 -0.062 0.000 1.120 43 L CA 0.179 54.975 54.840 -0.073 0.000 0.879 43 L CB 0.626 42.653 42.059 -0.054 0.000 1.232 43 L HN 0.443 nan 8.230 nan 0.000 0.454 44 L N 6.332 127.513 121.223 -0.070 0.000 2.381 44 L HA 0.460 4.801 4.340 0.000 0.000 0.274 44 L C -1.259 175.583 176.870 -0.046 0.000 0.988 44 L CA -1.064 53.742 54.840 -0.056 0.000 0.824 44 L CB 2.193 44.213 42.059 -0.064 0.000 1.263 44 L HN 0.269 nan 8.230 nan 0.000 0.410 45 P HA -0.102 nan 4.420 nan 0.000 0.214 45 P C 1.452 178.738 177.300 -0.023 0.000 1.163 45 P CA 1.426 64.511 63.100 -0.025 0.000 0.883 45 P CB -0.012 31.676 31.700 -0.019 0.000 0.788 46 G N 1.141 109.927 108.800 -0.022 0.000 2.985 46 G HA2 -0.425 3.535 3.960 0.000 0.000 0.304 46 G HA3 -0.425 3.535 3.960 0.000 0.000 0.304 46 G C 0.933 175.824 174.900 -0.016 0.000 1.164 46 G CA 1.978 47.067 45.100 -0.018 0.000 0.988 46 G HN 0.386 nan 8.290 nan 0.000 0.737 47 N N -0.401 118.287 118.700 -0.020 0.000 2.741 47 N HA -0.167 4.573 4.740 0.000 0.000 0.251 47 N C 0.756 176.258 175.510 -0.012 0.000 1.112 47 N CA 1.472 54.512 53.050 -0.016 0.000 0.750 47 N CB -1.552 36.928 38.487 -0.012 0.000 1.119 47 N HN 0.881 nan 8.380 nan 0.000 0.561 48 N N -1.169 117.523 118.700 -0.013 0.000 2.026 48 N HA 0.042 4.782 4.740 0.000 0.000 0.239 48 N C -0.273 175.230 175.510 -0.011 0.000 1.283 48 N CA -0.228 52.816 53.050 -0.009 0.000 0.816 48 N CB 0.968 39.452 38.487 -0.005 0.000 1.263 48 N HN 0.062 nan 8.380 nan 0.000 0.470 49 R N 0.824 121.315 120.500 -0.015 0.000 2.902 49 R HA 0.525 4.865 4.340 0.000 0.000 0.258 49 R C -1.175 175.108 176.300 -0.029 0.000 1.071 49 R CA -0.516 55.576 56.100 -0.014 0.000 1.024 49 R CB 2.039 32.332 30.300 -0.012 0.000 1.184 49 R HN -0.063 nan 8.270 nan 0.000 0.492 50 K N 0.513 120.899 120.400 -0.023 0.000 2.525 50 K HA 0.376 4.696 4.320 0.000 0.000 0.254 50 K C -1.679 174.862 176.600 -0.099 0.000 0.934 50 K CA -0.539 55.696 56.287 -0.088 0.000 0.802 50 K CB 2.545 35.045 32.500 -0.001 0.000 1.295 50 K HN 0.220 nan 8.250 nan 0.000 0.433 51 V N 4.096 123.859 119.914 -0.252 0.000 2.448 51 V HA 0.463 4.583 4.120 0.000 0.000 0.295 51 V C -1.206 174.686 176.094 -0.337 0.000 1.025 51 V CA -0.744 61.456 62.300 -0.166 0.000 0.859 51 V CB 0.945 32.708 31.823 -0.100 0.000 0.988 51 V HN 0.619 nan 8.190 nan 0.000 0.431 52 Y N 2.011 122.298 120.300 -0.022 0.000 2.468 52 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 52 Y C 0.217 176.109 175.900 -0.014 0.000 1.021 52 Y CA -0.931 57.157 58.100 -0.020 0.000 1.079 52 Y CB 1.980 40.426 38.460 -0.024 0.000 1.226 52 Y HN 0.692 nan 8.280 nan 0.000 0.460 53 E N 3.360 123.645 120.200 0.142 0.000 2.121 53 E HA 0.411 4.761 4.350 0.000 0.000 0.255 53 E C -1.838 174.809 176.600 0.078 0.000 0.906 53 E CA -0.276 56.170 56.400 0.077 0.000 0.745 53 E CB 0.165 29.887 29.700 0.037 0.000 1.155 53 E HN 0.575 nan 8.360 nan 0.000 0.424 54 L N 3.498 124.758 121.223 0.062 0.000 2.276 54 L HA 0.465 4.805 4.340 0.000 0.000 0.286 54 L C -0.130 176.749 176.870 0.015 0.000 1.061 54 L CA -0.682 54.178 54.840 0.033 0.000 0.807 54 L CB 1.355 43.423 42.059 0.015 0.000 1.177 54 L HN 0.496 nan 8.230 nan 0.000 0.429 55 S N 1.637 117.340 115.700 0.005 0.000 2.664 55 S HA 0.323 4.793 4.470 0.000 0.000 0.304 55 S C 0.096 174.682 174.600 -0.023 0.000 1.099 55 S CA -0.738 57.458 58.200 -0.008 0.000 1.003 55 S CB 1.440 64.636 63.200 -0.005 0.000 1.092 55 S HN 0.744 nan 8.310 nan 0.000 0.525 56 N N 0.492 119.171 118.700 -0.034 0.000 2.671 56 N HA -0.148 4.592 4.740 0.000 0.000 0.261 56 N C -0.604 174.870 175.510 -0.060 0.000 1.053 56 N CA 0.214 53.233 53.050 -0.051 0.000 0.732 56 N CB -1.368 37.090 38.487 -0.047 0.000 0.887 56 N HN 0.409 nan 8.380 nan 0.000 0.546 57 V N 0.830 120.706 119.914 -0.062 0.000 2.924 57 V HA 0.215 4.335 4.120 0.000 0.000 0.305 57 V C 1.323 177.361 176.094 -0.095 0.000 1.073 57 V CA 0.708 62.970 62.300 -0.063 0.000 1.098 57 V CB 1.686 33.481 31.823 -0.046 0.000 1.000 57 V HN 0.675 nan 8.190 nan 0.000 0.484 58 Q N 1.160 120.905 119.800 -0.093 0.000 2.399 58 Q HA 0.226 4.566 4.340 0.000 0.000 0.205 58 Q C 0.026 175.957 176.000 -0.114 0.000 0.733 58 Q CA 0.085 55.807 55.803 -0.135 0.000 0.916 58 Q CB 0.867 29.524 28.738 -0.135 0.000 1.299 58 Q HN 0.755 nan 8.270 nan 0.000 0.455 59 E N 2.031 122.191 120.200 -0.067 0.000 2.227 59 E HA 0.387 4.737 4.350 0.000 0.000 0.268 59 E C -1.232 175.365 176.600 -0.005 0.000 0.907 59 E CA -0.913 55.466 56.400 -0.034 0.000 0.786 59 E CB 1.242 30.924 29.700 -0.030 0.000 1.191 59 E HN 0.038 nan 8.360 nan 0.000 0.411 60 D N 1.961 122.377 120.400 0.027 0.000 2.472 60 D HA 0.034 4.674 4.640 0.000 0.000 0.248 60 D C -0.362 175.956 176.300 0.030 0.000 1.174 60 D CA 0.481 54.513 54.000 0.052 0.000 0.883 60 D CB 0.506 41.358 40.800 0.086 0.000 1.149 60 D HN 0.354 nan 8.370 nan 0.000 0.488 61 S N 2.066 117.773 115.700 0.012 0.000 2.638 61 S HA 0.644 5.114 4.470 0.000 0.000 0.302 61 S C -0.419 174.136 174.600 -0.074 0.000 1.096 61 S CA -0.983 57.200 58.200 -0.027 0.000 0.953 61 S CB 2.103 65.278 63.200 -0.041 0.000 1.107 61 S HN 0.185 nan 8.310 nan 0.000 0.503 62 Q N 0.943 120.657 119.800 -0.144 0.000 3.064 62 Q HA 0.442 4.782 4.340 0.000 0.000 0.258 62 Q C -2.809 173.034 176.000 -0.261 0.000 0.972 62 Q CA -1.308 54.302 55.803 -0.322 0.000 0.761 62 Q CB 1.073 29.558 28.738 -0.422 0.000 1.281 62 Q HN 0.476 nan 8.270 nan 0.000 0.455 63 P HA 0.001 nan 4.420 nan 0.000 0.267 63 P C -0.782 176.429 177.300 -0.148 0.000 1.200 63 P CA 0.110 63.124 63.100 -0.144 0.000 0.772 63 P CB 0.580 32.208 31.700 -0.120 0.000 0.855 64 M N 3.359 122.904 119.600 -0.092 0.000 2.085 64 M HA 0.278 4.759 4.480 0.000 0.000 0.309 64 M C -1.138 175.171 176.300 0.014 0.000 0.947 64 M CA -0.619 54.653 55.300 -0.046 0.000 0.918 64 M CB 0.614 33.202 32.600 -0.021 0.000 1.504 64 M HN 0.317 nan 8.290 nan 0.000 0.420 65 c N 4.801 123.387 118.600 -0.023 0.000 2.657 65 c HA 0.485 5.055 4.570 0.000 0.000 0.404 65 c C -0.479 173.631 174.090 0.033 0.000 1.291 65 c CA -0.007 56.283 56.329 -0.065 0.000 2.218 65 c CB -0.486 41.988 42.510 -0.061 0.000 2.687 65 c HN 0.798 nan 8.230 nan 0.000 0.634 66 Y N -0.191 120.088 120.300 -0.036 0.000 2.519 66 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 66 Y C -0.625 175.272 175.900 -0.005 0.000 1.089 66 Y CA -1.119 56.968 58.100 -0.022 0.000 1.025 66 Y CB 0.742 39.183 38.460 -0.032 0.000 1.318 66 Y HN 0.614 nan 8.280 nan 0.000 0.452 67 S N 2.383 118.161 115.700 0.129 0.000 2.647 67 S HA 0.571 5.041 4.470 0.000 0.000 0.300 67 S C -1.527 173.161 174.600 0.147 0.000 1.129 67 S CA -0.823 57.422 58.200 0.074 0.000 1.029 67 S CB 0.916 64.124 63.200 0.012 0.000 1.007 67 S HN 0.770 nan 8.310 nan 0.000 0.484 68 N N 1.679 120.477 118.700 0.164 0.000 2.434 68 N HA 0.641 5.381 4.740 0.000 0.000 0.272 68 N C -1.031 174.521 175.510 0.070 0.000 1.040 68 N CA -0.222 52.901 53.050 0.120 0.000 0.956 68 N CB 0.955 39.521 38.487 0.132 0.000 1.108 68 N HN 0.718 nan 8.380 nan 0.000 0.481 69 c N 1.921 120.552 118.600 0.051 0.000 3.080 69 c HA 0.481 5.051 4.570 0.000 0.000 0.307 69 c C -1.836 172.270 174.090 0.027 0.000 1.311 69 c CA -1.192 55.158 56.329 0.035 0.000 1.533 69 c CB 2.233 44.761 42.510 0.030 0.000 1.970 69 c HN 0.653 nan 8.230 nan 0.000 0.467 70 P HA 0.021 nan 4.420 nan 0.000 0.286 70 P C -0.082 177.227 177.300 0.014 0.000 1.577 70 P CA 1.487 64.597 63.100 0.016 0.000 0.805 70 P CB 0.084 31.792 31.700 0.014 0.000 1.706 71 D N -1.922 118.487 120.400 0.016 0.000 1.943 71 D HA 0.062 4.703 4.640 0.000 0.000 0.555 71 D C 0.470 176.778 176.300 0.014 0.000 0.861 71 D CA 0.516 54.524 54.000 0.013 0.000 1.048 71 D CB 1.303 42.111 40.800 0.013 0.000 1.518 71 D HN 0.252 nan 8.370 nan 0.000 0.494 72 G N 0.712 109.523 108.800 0.018 0.000 2.321 72 G HA2 0.291 4.251 3.960 0.000 0.000 0.296 72 G HA3 0.291 4.251 3.960 0.000 0.000 0.296 72 G C -1.954 172.962 174.900 0.027 0.000 1.287 72 G CA -0.496 44.615 45.100 0.019 0.000 0.846 72 G HN 0.108 nan 8.290 nan 0.000 0.508 73 Q N -0.883 118.935 119.800 0.030 0.000 2.416 73 Q HA 0.774 5.115 4.340 0.000 0.000 0.279 73 Q C -1.029 175.000 176.000 0.048 0.000 1.101 73 Q CA -0.684 55.147 55.803 0.048 0.000 0.830 73 Q CB 2.115 30.881 28.738 0.047 0.000 1.402 73 Q HN 0.593 nan 8.270 nan 0.000 0.445 74 S N 0.210 115.951 115.700 0.068 0.000 2.595 74 S HA 0.750 5.221 4.470 0.000 0.000 0.281 74 S C -1.127 173.524 174.600 0.086 0.000 1.117 74 S CA -0.612 57.623 58.200 0.060 0.000 0.873 74 S CB 1.982 65.210 63.200 0.047 0.000 1.108 74 S HN 0.777 nan 8.310 nan 0.000 0.477 75 T N -1.623 112.973 114.554 0.070 0.000 2.841 75 T HA 0.912 5.262 4.350 0.000 0.000 0.296 75 T C -1.283 173.447 174.700 0.051 0.000 1.166 75 T CA -1.006 61.143 62.100 0.081 0.000 1.007 75 T CB 1.720 70.634 68.868 0.076 0.000 1.253 75 T HN 1.107 nan 8.240 nan 0.000 0.511 76 A N 1.257 124.100 122.820 0.038 0.000 2.513 76 A HA 0.710 5.030 4.320 0.000 0.000 0.296 76 A C -1.092 176.485 177.584 -0.011 0.000 1.052 76 A CA -1.053 51.000 52.037 0.027 0.000 0.714 76 A CB 1.268 20.285 19.000 0.029 0.000 1.279 76 A HN 0.823 nan 8.150 nan 0.000 0.397 77 K N 0.774 121.150 120.400 -0.039 0.000 2.156 77 K HA 0.707 5.028 4.320 0.000 0.000 0.254 77 K C -0.514 175.968 176.600 -0.197 0.000 0.950 77 K CA -0.561 55.614 56.287 -0.187 0.000 0.849 77 K CB 2.224 34.509 32.500 -0.359 0.000 1.100 77 K HN 0.585 nan 8.250 nan 0.000 0.434 78 T N 1.810 116.222 114.554 -0.237 0.000 2.823 78 T HA 0.514 4.864 4.350 0.000 0.000 0.279 78 T C -1.148 173.405 174.700 -0.246 0.000 0.998 78 T CA -0.721 61.330 62.100 -0.081 0.000 0.994 78 T CB 0.242 69.109 68.868 -0.003 0.000 0.960 78 T HN 0.262 nan 8.240 nan 0.000 0.448 79 F N 4.903 124.867 119.950 0.024 0.000 2.411 79 F HA 0.481 5.008 4.527 0.000 0.000 0.355 79 F C 0.271 176.092 175.800 0.035 0.000 1.117 79 F CA -0.991 57.025 58.000 0.027 0.000 1.139 79 F CB 0.814 39.831 39.000 0.028 0.000 1.120 79 F HN 0.262 nan 8.300 nan 0.000 0.493 80 L N 3.807 125.099 121.223 0.116 0.000 2.282 80 L HA 0.500 4.841 4.340 0.000 0.000 0.288 80 L C -0.260 176.682 176.870 0.120 0.000 1.033 80 L CA -0.410 54.490 54.840 0.099 0.000 0.807 80 L CB 1.528 43.611 42.059 0.040 0.000 1.209 80 L HN 0.536 nan 8.230 nan 0.000 0.423 81 T N 2.561 117.198 114.554 0.138 0.000 2.791 81 T HA 0.368 4.718 4.350 0.000 0.000 0.288 81 T C -0.023 174.775 174.700 0.164 0.000 0.999 81 T CA -0.415 61.774 62.100 0.149 0.000 0.952 81 T CB 1.678 70.642 68.868 0.160 0.000 0.938 81 T HN 0.191 nan 8.240 nan 0.000 0.444 82 V N 5.387 125.381 119.914 0.133 0.000 2.461 82 V HA 0.408 4.529 4.120 0.000 0.000 0.275 82 V C -0.311 175.916 176.094 0.221 0.000 1.047 82 V CA -0.817 61.545 62.300 0.102 0.000 0.955 82 V CB -0.501 31.331 31.823 0.015 0.000 0.988 82 V HN 0.844 nan 8.190 nan 0.000 0.471 83 Y N 4.296 124.692 120.300 0.160 0.000 2.509 83 Y HA 0.927 5.478 4.550 0.000 0.000 0.341 83 Y C -0.960 175.108 175.900 0.280 0.000 1.038 83 Y CA -1.757 56.466 58.100 0.206 0.000 1.089 83 Y CB 1.950 40.489 38.460 0.131 0.000 1.241 83 Y HN 0.766 nan 8.280 nan 0.000 0.468 84 W N 1.948 123.296 121.300 0.081 0.000 3.818 84 W HA 0.446 5.106 4.660 0.000 0.000 0.283 84 W C -1.877 174.662 176.519 0.033 0.000 1.265 84 W CA -0.889 56.429 57.345 -0.044 0.000 1.226 84 W CB 0.455 29.854 29.460 -0.101 0.000 1.281 84 W HN 0.951 nan 8.180 nan 0.000 0.539 85 T N 0.974 115.415 114.554 -0.188 0.000 2.898 85 T HA 0.443 4.793 4.350 0.000 0.000 0.301 85 T C -2.114 172.236 174.700 -0.583 0.000 1.049 85 T CA -1.000 60.909 62.100 -0.317 0.000 1.095 85 T CB 1.092 69.876 68.868 -0.140 0.000 0.976 85 T HN 0.155 nan 8.240 nan 0.000 0.539 86 P HA 0.077 nan 4.420 nan 0.000 0.272 86 P C 0.607 177.742 177.300 -0.274 0.000 1.239 86 P CA -0.103 62.694 63.100 -0.506 0.000 0.807 86 P CB 0.434 31.972 31.700 -0.270 0.000 0.951 87 E N -0.554 119.561 120.200 -0.142 0.000 2.434 87 E HA 0.069 4.419 4.350 0.000 0.000 0.207 87 E C 0.432 177.035 176.600 0.005 0.000 0.929 87 E CA 0.172 56.578 56.400 0.011 0.000 1.001 87 E CB 0.515 30.295 29.700 0.134 0.000 1.016 87 E HN 0.196 nan 8.360 nan 0.000 0.502 88 R N 0.668 121.157 120.500 -0.019 0.000 2.605 88 R HA 0.165 4.506 4.340 0.000 0.000 0.291 88 R C -1.698 174.587 176.300 -0.024 0.000 1.226 88 R CA -0.372 55.723 56.100 -0.010 0.000 0.981 88 R CB 0.978 31.281 30.300 0.006 0.000 1.215 88 R HN -0.100 nan 8.270 nan 0.000 0.428 89 V N 0.409 120.309 119.914 -0.023 0.000 2.305 89 V HA 0.729 4.849 4.120 0.000 0.000 0.275 89 V C -0.450 175.637 176.094 -0.011 0.000 1.020 89 V CA -0.497 61.788 62.300 -0.024 0.000 0.811 89 V CB 0.958 32.764 31.823 -0.029 0.000 1.031 89 V HN 0.836 nan 8.190 nan 0.000 0.439 90 E N 2.838 123.031 120.200 -0.012 0.000 2.407 90 E HA 0.654 5.004 4.350 0.000 0.000 0.279 90 E C -1.367 175.221 176.600 -0.020 0.000 1.012 90 E CA -0.801 55.595 56.400 -0.008 0.000 0.800 90 E CB 2.458 32.157 29.700 -0.002 0.000 1.276 90 E HN 0.720 nan 8.360 nan 0.000 0.452 91 L N 1.800 123.008 121.223 -0.025 0.000 2.371 91 L HA 0.519 4.859 4.340 0.000 0.000 0.272 91 L C 0.271 177.091 176.870 -0.084 0.000 1.124 91 L CA -0.553 54.249 54.840 -0.062 0.000 0.816 91 L CB 0.897 42.905 42.059 -0.085 0.000 1.129 91 L HN 0.628 nan 8.230 nan 0.000 0.448 92 A N 5.510 128.269 122.820 -0.102 0.000 2.567 92 A HA 0.199 4.519 4.320 0.000 0.000 0.240 92 A C -1.953 175.551 177.584 -0.134 0.000 1.053 92 A CA -0.855 51.122 52.037 -0.099 0.000 0.755 92 A CB -0.858 18.080 19.000 -0.103 0.000 0.978 92 A HN 0.526 nan 8.150 nan 0.000 0.507 93 P HA 0.187 nan 4.420 nan 0.000 0.264 93 P C -0.816 176.410 177.300 -0.123 0.000 1.179 93 P CA 0.503 63.558 63.100 -0.075 0.000 0.763 93 P CB 0.483 32.165 31.700 -0.030 0.000 0.806 94 L N 3.969 125.119 121.223 -0.121 0.000 2.549 94 L HA 0.345 4.685 4.340 0.000 0.000 0.259 94 L C -2.577 174.365 176.870 0.121 0.000 0.934 94 L CA -1.831 52.927 54.840 -0.137 0.000 0.865 94 L CB 2.709 44.429 42.059 -0.565 0.000 1.352 94 L HN 0.202 nan 8.230 nan 0.000 0.410 95 P HA 0.122 nan 4.420 nan 0.000 0.271 95 P C 0.337 177.832 177.300 0.324 0.000 1.233 95 P CA 0.093 63.334 63.100 0.233 0.000 0.764 95 P CB 1.414 33.233 31.700 0.198 0.000 0.825 96 S N 2.668 118.507 115.700 0.232 0.000 2.370 96 S HA -0.131 4.339 4.470 0.000 0.000 0.226 96 S C 0.157 174.672 174.600 -0.143 0.000 1.033 96 S CA 0.700 58.855 58.200 -0.076 0.000 1.011 96 S CB -0.369 62.708 63.200 -0.205 0.000 0.852 96 S HN 0.408 nan 8.310 nan 0.000 0.457 97 W N 2.912 124.290 121.300 0.130 0.000 2.437 97 W HA 0.438 5.098 4.660 0.000 0.000 0.312 97 W C 0.237 176.984 176.519 0.380 0.000 1.242 97 W CA -0.644 56.853 57.345 0.254 0.000 1.340 97 W CB 0.473 30.071 29.460 0.230 0.000 1.327 97 W HN 0.243 nan 8.180 nan 0.000 0.476 98 Q N 4.160 124.218 119.800 0.429 0.000 2.387 98 Q HA 0.413 4.753 4.340 0.000 0.000 0.273 98 Q C -2.429 173.339 176.000 -0.386 0.000 1.089 98 Q CA -2.476 53.424 55.803 0.162 0.000 0.824 98 Q CB 1.654 30.427 28.738 0.058 0.000 1.367 98 Q HN 0.092 nan 8.270 nan 0.000 0.443 99 P HA 0.066 nan 4.420 nan 0.000 0.276 99 P C -0.348 176.711 177.300 -0.402 0.000 1.243 99 P CA -0.230 62.389 63.100 -0.802 0.000 0.768 99 P CB 0.495 32.031 31.700 -0.273 0.000 0.856 100 V N 4.480 124.166 119.914 -0.382 0.000 2.415 100 V HA 0.261 4.381 4.120 0.000 0.000 0.252 100 V C 1.427 177.462 176.094 -0.098 0.000 1.043 100 V CA 1.535 63.742 62.300 -0.156 0.000 1.149 100 V CB -1.256 30.512 31.823 -0.092 0.000 1.143 100 V HN 1.000 nan 8.190 nan 0.000 0.478 101 G N 4.126 112.886 108.800 -0.065 0.000 2.398 101 G HA2 -0.039 3.921 3.960 0.000 0.000 0.221 101 G HA3 -0.039 3.921 3.960 0.000 0.000 0.221 101 G C -0.414 174.471 174.900 -0.026 0.000 1.112 101 G CA -0.201 44.876 45.100 -0.038 0.000 0.823 101 G HN 0.839 nan 8.290 nan 0.000 0.487 102 K N -0.894 119.495 120.400 -0.017 0.000 2.469 102 K HA 0.595 4.915 4.320 0.000 0.000 0.254 102 K C -0.604 175.993 176.600 -0.005 0.000 0.939 102 K CA -1.218 55.062 56.287 -0.011 0.000 0.812 102 K CB 1.530 34.021 32.500 -0.015 0.000 1.301 102 K HN -0.002 nan 8.250 nan 0.000 0.433 103 N N 2.442 121.137 118.700 -0.007 0.000 2.605 103 N HA 0.051 4.791 4.740 0.000 0.000 0.282 103 N C -0.989 174.506 175.510 -0.025 0.000 1.206 103 N CA -0.352 52.691 53.050 -0.012 0.000 1.074 103 N CB -0.141 38.338 38.487 -0.012 0.000 1.434 103 N HN 0.563 nan 8.380 nan 0.000 0.506 104 L N 2.457 123.658 121.223 -0.036 0.000 2.380 104 L HA 0.299 4.639 4.340 0.000 0.000 0.273 104 L C 0.289 177.104 176.870 -0.090 0.000 1.138 104 L CA 0.192 54.995 54.840 -0.061 0.000 0.832 104 L CB 1.080 43.093 42.059 -0.077 0.000 1.124 104 L HN 0.285 nan 8.230 nan 0.000 0.454 105 T N 6.152 120.649 114.554 -0.095 0.000 2.788 105 T HA 0.446 4.796 4.350 0.000 0.000 0.296 105 T C -0.114 174.498 174.700 -0.147 0.000 1.009 105 T CA -0.589 61.449 62.100 -0.104 0.000 0.949 105 T CB -0.131 68.695 68.868 -0.071 0.000 0.946 105 T HN 0.474 nan 8.240 nan 0.000 0.453 106 L N 4.343 125.462 121.223 -0.173 0.000 2.466 106 L HA 0.631 4.972 4.340 0.000 0.000 0.257 106 L C 0.612 177.397 176.870 -0.141 0.000 1.189 106 L CA -0.676 54.040 54.840 -0.206 0.000 0.813 106 L CB 0.790 42.717 42.059 -0.220 0.000 1.118 106 L HN 0.563 nan 8.230 nan 0.000 0.471 107 R N 0.729 121.146 120.500 -0.138 0.000 2.745 107 R HA 0.227 4.567 4.340 0.000 0.000 0.290 107 R C -1.568 174.685 176.300 -0.078 0.000 1.260 107 R CA -0.381 55.663 56.100 -0.093 0.000 1.045 107 R CB 1.269 31.515 30.300 -0.090 0.000 1.257 107 R HN 0.722 nan 8.270 nan 0.000 0.400 108 c N 4.013 122.582 118.600 -0.052 0.000 2.388 108 c HA 0.484 5.054 4.570 0.000 0.000 0.362 108 c C -0.478 173.592 174.090 -0.032 0.000 1.266 108 c CA -0.109 56.197 56.329 -0.038 0.000 2.028 108 c CB 0.652 43.148 42.510 -0.023 0.000 2.440 108 c HN 0.732 nan 8.230 nan 0.000 0.547 109 Q N 4.539 124.321 119.800 -0.030 0.000 2.330 109 Q HA 0.655 4.995 4.340 0.000 0.000 0.269 109 Q C -1.260 174.727 176.000 -0.021 0.000 1.022 109 Q CA -0.628 55.160 55.803 -0.024 0.000 0.796 109 Q CB 2.183 30.908 28.738 -0.023 0.000 1.271 109 Q HN 0.614 nan 8.270 nan 0.000 0.450 110 V N 2.140 122.042 119.914 -0.021 0.000 2.531 110 V HA 0.387 4.507 4.120 0.000 0.000 0.301 110 V C -0.374 175.706 176.094 -0.024 0.000 1.034 110 V CA -0.759 61.524 62.300 -0.028 0.000 0.865 110 V CB 1.773 33.574 31.823 -0.037 0.000 0.995 110 V HN 0.840 nan 8.190 nan 0.000 0.424 111 E N 3.347 123.533 120.200 -0.024 0.000 2.312 111 E HA 0.830 5.180 4.350 0.000 0.000 0.267 111 E C 0.202 176.784 176.600 -0.029 0.000 0.894 111 E CA -0.199 56.200 56.400 -0.002 0.000 0.773 111 E CB 2.570 32.287 29.700 0.028 0.000 1.241 111 E HN 1.179 nan 8.360 nan 0.000 0.432 112 G N 1.019 109.832 108.800 0.022 0.000 2.527 112 G HA2 0.245 4.205 3.960 0.000 0.000 0.227 112 G HA3 0.245 4.205 3.960 0.000 0.000 0.227 112 G C 0.421 175.126 174.900 -0.325 0.000 1.291 112 G CA -0.052 45.021 45.100 -0.044 0.000 0.904 112 G HN 1.819 nan 8.290 nan 0.000 0.577 113 G N -1.499 106.710 108.800 -0.985 0.000 3.445 113 G HA2 0.529 4.489 3.960 0.000 0.000 0.634 113 G HA3 0.529 4.489 3.960 0.000 0.000 0.634 113 G C 0.121 174.803 174.900 -0.363 0.000 0.909 113 G CA 0.949 45.616 45.100 -0.721 0.000 0.740 113 G HN 2.868 nan 8.290 nan 0.000 0.441 114 A N 4.633 127.226 122.820 -0.378 0.000 2.577 114 A HA 0.897 5.217 4.320 0.000 0.000 0.297 114 A C -3.127 174.535 177.584 0.130 0.000 1.060 114 A CA -1.210 50.870 52.037 0.072 0.000 0.697 114 A CB 2.077 21.357 19.000 0.467 0.000 1.281 114 A HN 0.583 nan 8.150 nan 0.000 0.402 115 P HA 0.286 nan 4.420 nan 0.000 0.281 115 P C 0.603 177.939 177.300 0.060 0.000 1.286 115 P CA -0.259 62.912 63.100 0.118 0.000 0.772 115 P CB 0.695 32.465 31.700 0.117 0.000 0.862 116 R N 3.312 123.843 120.500 0.052 0.000 2.200 116 R HA -0.125 4.215 4.340 0.000 0.000 0.234 116 R C 1.407 177.719 176.300 0.021 0.000 1.127 116 R CA 1.450 57.565 56.100 0.024 0.000 0.989 116 R CB -0.488 29.830 30.300 0.029 0.000 0.869 116 R HN 0.447 nan 8.270 nan 0.000 0.459 117 A N 0.323 123.161 122.820 0.030 0.000 2.302 117 A HA 0.050 4.370 4.320 0.000 0.000 0.219 117 A C 0.726 178.320 177.584 0.016 0.000 1.243 117 A CA 0.274 52.324 52.037 0.021 0.000 0.856 117 A CB -0.118 18.896 19.000 0.024 0.000 0.893 117 A HN 0.348 nan 8.150 nan 0.000 0.491 118 N N -1.028 117.683 118.700 0.018 0.000 2.184 118 N HA 0.203 4.944 4.740 0.000 0.000 0.234 118 N C -1.098 174.416 175.510 0.007 0.000 1.282 118 N CA -0.091 52.967 53.050 0.013 0.000 0.877 118 N CB 0.912 39.416 38.487 0.027 0.000 1.184 118 N HN 0.313 nan 8.380 nan 0.000 0.510 119 L N 2.010 123.234 121.223 0.002 0.000 2.342 119 L HA 0.399 4.739 4.340 0.000 0.000 0.276 119 L C -0.502 176.361 176.870 -0.012 0.000 0.997 119 L CA -0.201 54.634 54.840 -0.010 0.000 0.838 119 L CB 1.251 43.296 42.059 -0.023 0.000 1.224 119 L HN -0.034 nan 8.230 nan 0.000 0.416 120 T N 2.313 116.860 114.554 -0.013 0.000 2.807 120 T HA 0.665 5.015 4.350 0.000 0.000 0.279 120 T C -0.116 174.576 174.700 -0.014 0.000 0.993 120 T CA -0.686 61.407 62.100 -0.012 0.000 0.970 120 T CB 1.422 70.284 68.868 -0.011 0.000 0.950 120 T HN 0.544 nan 8.240 nan 0.000 0.441 121 V N 1.063 120.969 119.914 -0.013 0.000 2.567 121 V HA 0.851 4.971 4.120 0.000 0.000 0.289 121 V C -0.125 175.964 176.094 -0.007 0.000 1.049 121 V CA -0.834 61.458 62.300 -0.013 0.000 0.969 121 V CB 1.308 33.122 31.823 -0.015 0.000 0.995 121 V HN 0.861 nan 8.190 nan 0.000 0.471 122 V N 6.216 126.128 119.914 -0.004 0.000 2.525 122 V HA 0.502 4.622 4.120 0.000 0.000 0.299 122 V C -0.303 175.798 176.094 0.012 0.000 1.034 122 V CA -0.531 61.771 62.300 0.002 0.000 0.863 122 V CB 1.564 33.387 31.823 0.000 0.000 0.999 122 V HN 0.954 nan 8.190 nan 0.000 0.423 123 L N 6.942 128.176 121.223 0.019 0.000 2.371 123 L HA 0.527 4.867 4.340 0.000 0.000 0.272 123 L C -0.597 176.306 176.870 0.056 0.000 1.124 123 L CA -0.207 54.657 54.840 0.040 0.000 0.816 123 L CB 1.198 43.278 42.059 0.036 0.000 1.129 123 L HN 0.471 nan 8.230 nan 0.000 0.448 124 L N 4.056 125.330 121.223 0.085 0.000 2.436 124 L HA 0.472 4.812 4.340 0.000 0.000 0.268 124 L C -0.299 176.619 176.870 0.080 0.000 0.974 124 L CA -0.585 54.291 54.840 0.060 0.000 0.826 124 L CB 2.096 44.163 42.059 0.013 0.000 1.291 124 L HN 0.543 nan 8.230 nan 0.000 0.406 125 R N 2.887 123.395 120.500 0.013 0.000 2.391 125 R HA 0.297 4.637 4.340 0.000 0.000 0.310 125 R C 0.503 176.595 176.300 -0.347 0.000 1.174 125 R CA 0.387 56.350 56.100 -0.229 0.000 1.118 125 R CB 0.621 30.921 30.300 -0.000 0.000 1.134 125 R HN 0.899 nan 8.270 nan 0.000 0.524 126 G N 4.191 112.715 108.800 -0.461 0.000 2.356 126 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 126 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 126 G C 0.080 174.883 174.900 -0.161 0.000 1.022 126 G CA 0.749 45.666 45.100 -0.305 0.000 0.961 126 G HN 0.794 nan 8.290 nan 0.000 0.510 127 E N -2.872 117.260 120.200 -0.112 0.000 4.289 127 E HA -0.148 4.202 4.350 0.000 0.000 0.375 127 E C 0.479 177.050 176.600 -0.048 0.000 0.624 127 E CA 1.751 58.112 56.400 -0.066 0.000 1.443 127 E CB -1.598 28.066 29.700 -0.060 0.000 1.807 127 E HN 0.856 nan 8.360 nan 0.000 0.378 128 K N 1.195 121.565 120.400 -0.050 0.000 2.376 128 K HA 0.388 4.708 4.320 0.000 0.000 0.257 128 K C -0.150 176.443 176.600 -0.012 0.000 0.939 128 K CA -0.513 55.757 56.287 -0.028 0.000 0.809 128 K CB 1.811 34.294 32.500 -0.027 0.000 1.121 128 K HN -0.029 nan 8.250 nan 0.000 0.425 129 E N 2.168 122.366 120.200 -0.004 0.000 2.608 129 E HA -0.135 4.215 4.350 0.000 0.000 0.259 129 E C 0.228 176.841 176.600 0.021 0.000 0.951 129 E CA 0.110 56.515 56.400 0.008 0.000 0.945 129 E CB 0.507 30.210 29.700 0.003 0.000 0.916 129 E HN 0.340 nan 8.360 nan 0.000 0.477 130 L N 3.491 124.735 121.223 0.035 0.000 2.515 130 L HA 0.242 4.582 4.340 0.000 0.000 0.202 130 L C 0.136 177.026 176.870 0.033 0.000 1.056 130 L CA 1.335 56.205 54.840 0.050 0.000 0.847 130 L CB 0.282 42.397 42.059 0.093 0.000 1.131 130 L HN 0.288 nan 8.230 nan 0.000 0.484 131 K N -0.293 120.123 120.400 0.026 0.000 2.283 131 K HA 0.686 5.006 4.320 0.000 0.000 0.257 131 K C -1.289 175.316 176.600 0.008 0.000 1.066 131 K CA -0.772 55.523 56.287 0.013 0.000 0.891 131 K CB 1.347 33.853 32.500 0.009 0.000 1.438 131 K HN 0.016 nan 8.250 nan 0.000 0.464 132 R N 1.215 121.716 120.500 0.003 0.000 4.963 132 R HA 0.104 4.445 4.340 0.000 0.000 0.301 132 R C -1.698 174.600 176.300 -0.003 0.000 0.836 132 R CA -0.029 56.071 56.100 -0.001 0.000 1.344 132 R CB -0.009 30.291 30.300 -0.001 0.000 1.336 132 R HN 0.770 nan 8.270 nan 0.000 0.587 133 E N 3.500 123.697 120.200 -0.005 0.000 2.446 133 E HA 0.501 4.851 4.350 0.000 0.000 0.276 133 E C -2.746 173.850 176.600 -0.006 0.000 0.969 133 E CA -2.344 54.053 56.400 -0.005 0.000 0.800 133 E CB 2.891 32.588 29.700 -0.005 0.000 1.341 133 E HN 0.293 nan 8.360 nan 0.000 0.460 134 P HA 0.112 nan 4.420 nan 0.000 0.274 134 P C -1.292 176.005 177.300 -0.006 0.000 1.231 134 P CA -0.211 62.886 63.100 -0.005 0.000 0.790 134 P CB 0.570 32.269 31.700 -0.002 0.000 0.951 135 A N 2.570 125.385 122.820 -0.007 0.000 2.915 135 A HA 0.295 4.615 4.320 0.000 0.000 0.292 135 A C -0.030 177.552 177.584 -0.002 0.000 1.632 135 A CA -0.166 51.866 52.037 -0.009 0.000 1.337 135 A CB -1.110 17.878 19.000 -0.019 0.000 1.111 135 A HN 0.348 nan 8.150 nan 0.000 0.569 136 V N 2.195 122.109 119.914 0.000 0.000 2.465 136 V HA 0.713 4.833 4.120 0.000 0.000 0.279 136 V C 1.053 177.151 176.094 0.007 0.000 1.045 136 V CA 0.898 63.201 62.300 0.006 0.000 0.938 136 V CB 0.280 32.105 31.823 0.004 0.000 0.986 136 V HN 1.593 nan 8.190 nan 0.000 0.467 137 G N 4.347 113.155 108.800 0.013 0.000 2.445 137 G HA2 0.153 4.113 3.960 0.000 0.000 0.212 137 G HA3 0.153 4.113 3.960 0.000 0.000 0.212 137 G C -0.475 174.438 174.900 0.022 0.000 1.217 137 G CA 0.228 45.338 45.100 0.015 0.000 1.002 137 G HN 1.427 nan 8.290 nan 0.000 0.574 138 E N 0.202 120.414 120.200 0.021 0.000 3.349 138 E HA 0.395 4.745 4.350 0.000 0.000 0.381 138 E C -2.538 174.076 176.600 0.023 0.000 1.019 138 E CA -0.334 56.083 56.400 0.028 0.000 0.717 138 E CB 0.226 29.954 29.700 0.047 0.000 1.362 138 E HN 0.738 nan 8.360 nan 0.000 0.458 139 P HA 0.505 nan 4.420 nan 0.000 0.275 139 P C -0.526 176.775 177.300 0.002 0.000 1.227 139 P CA -0.557 62.548 63.100 0.009 0.000 0.781 139 P CB 1.365 33.067 31.700 0.004 0.000 0.906 140 A N 2.734 125.551 122.820 -0.004 0.000 2.454 140 A HA 0.204 4.524 4.320 0.000 0.000 0.260 140 A C 0.339 177.916 177.584 -0.012 0.000 1.106 140 A CA -0.222 51.810 52.037 -0.007 0.000 0.780 140 A CB -0.048 18.945 19.000 -0.012 0.000 1.044 140 A HN 0.629 nan 8.150 nan 0.000 0.498 141 E N 0.819 121.012 120.200 -0.011 0.000 2.207 141 E HA 0.564 4.914 4.350 0.000 0.000 0.270 141 E C -1.492 175.098 176.600 -0.017 0.000 0.927 141 E CA -0.555 55.835 56.400 -0.016 0.000 0.799 141 E CB 2.213 31.903 29.700 -0.016 0.000 1.172 141 E HN 0.484 nan 8.360 nan 0.000 0.404 142 V N 2.128 122.030 119.914 -0.021 0.000 2.932 142 V HA 0.583 4.703 4.120 0.000 0.000 0.307 142 V C -1.337 174.741 176.094 -0.027 0.000 1.147 142 V CA -0.118 62.170 62.300 -0.020 0.000 0.951 142 V CB 2.392 34.206 31.823 -0.016 0.000 1.031 142 V HN 0.773 nan 8.190 nan 0.000 0.426 143 T N 3.405 117.943 114.554 -0.027 0.000 2.883 143 T HA 0.822 5.172 4.350 0.000 0.000 0.296 143 T C -0.680 174.001 174.700 -0.032 0.000 1.117 143 T CA -0.601 61.477 62.100 -0.036 0.000 1.006 143 T CB 1.878 70.724 68.868 -0.037 0.000 1.191 143 T HN 1.023 nan 8.240 nan 0.000 0.508 144 T N 0.887 115.415 114.554 -0.044 0.000 2.775 144 T HA 0.626 4.976 4.350 0.000 0.000 0.320 144 T C -1.781 172.883 174.700 -0.059 0.000 1.597 144 T CA -0.612 61.465 62.100 -0.039 0.000 1.022 144 T CB 1.469 70.320 68.868 -0.027 0.000 1.485 144 T HN 0.919 nan 8.240 nan 0.000 0.494 145 T N 0.939 115.465 114.554 -0.047 0.000 2.809 145 T HA 0.656 5.006 4.350 0.000 0.000 0.284 145 T C -0.538 174.132 174.700 -0.050 0.000 0.992 145 T CA -0.693 61.373 62.100 -0.056 0.000 0.957 145 T CB 1.186 70.032 68.868 -0.035 0.000 0.942 145 T HN 0.455 nan 8.240 nan 0.000 0.439 146 V N 5.217 125.075 119.914 -0.093 0.000 2.364 146 V HA 0.299 4.419 4.120 0.000 0.000 0.272 146 V C 0.284 176.373 176.094 -0.009 0.000 1.036 146 V CA -0.843 61.409 62.300 -0.080 0.000 0.880 146 V CB 0.669 32.337 31.823 -0.258 0.000 0.991 146 V HN 0.800 nan 8.190 nan 0.000 0.460 147 L N 5.767 127.031 121.223 0.067 0.000 2.325 147 L HA 0.356 4.697 4.340 0.000 0.000 0.284 147 L C 0.012 176.981 176.870 0.164 0.000 1.089 147 L CA -0.567 54.315 54.840 0.071 0.000 0.836 147 L CB 0.631 42.719 42.059 0.049 0.000 1.184 147 L HN 0.320 nan 8.230 nan 0.000 0.444 148 V N 5.060 125.055 119.914 0.135 0.000 2.434 148 V HA 0.051 4.171 4.120 0.000 0.000 0.281 148 V C 0.973 177.102 176.094 0.057 0.000 1.005 148 V CA 0.199 62.640 62.300 0.235 0.000 1.089 148 V CB -0.352 31.534 31.823 0.104 0.000 0.978 148 V HN 0.763 nan 8.190 nan 0.000 0.474 149 R N 3.565 123.957 120.500 -0.181 0.000 2.524 149 R HA 0.450 4.790 4.340 0.000 0.000 0.236 149 R C 1.480 177.684 176.300 -0.160 0.000 1.240 149 R CA -0.810 55.105 56.100 -0.308 0.000 1.111 149 R CB 0.846 30.794 30.300 -0.588 0.000 1.436 149 R HN 0.539 nan 8.270 nan 0.000 0.573 150 R N 0.878 121.309 120.500 -0.115 0.000 2.140 150 R HA -0.073 4.267 4.340 0.000 0.000 0.213 150 R C 1.051 177.358 176.300 0.011 0.000 1.059 150 R CA 1.350 57.438 56.100 -0.020 0.000 1.000 150 R CB -0.020 30.274 30.300 -0.011 0.000 0.910 150 R HN 0.694 nan 8.270 nan 0.000 0.455 151 D N -0.655 119.712 120.400 -0.055 0.000 2.371 151 D HA -0.156 4.484 4.640 0.000 0.000 0.234 151 D C 0.583 176.935 176.300 0.087 0.000 1.049 151 D CA 0.753 54.751 54.000 -0.003 0.000 0.907 151 D CB -0.335 40.443 40.800 -0.037 0.000 0.891 151 D HN 0.524 nan 8.370 nan 0.000 0.531 152 H N -1.431 117.676 119.070 0.061 0.000 2.548 152 H HA 0.039 4.596 4.556 0.000 0.000 0.265 152 H C 0.211 175.552 175.328 0.022 0.000 0.969 152 H CA -0.366 55.720 56.048 0.064 0.000 1.155 152 H CB 0.152 29.957 29.762 0.072 0.000 1.394 152 H HN 0.250 nan 8.280 nan 0.000 0.570 153 H N -0.360 118.754 119.070 0.072 0.000 2.897 153 H HA 0.080 4.636 4.556 0.000 0.000 0.347 153 H C 1.408 176.702 175.328 -0.056 0.000 1.068 153 H CA 1.248 57.279 56.048 -0.029 0.000 1.426 153 H CB 0.360 30.119 29.762 -0.005 0.000 1.410 153 H HN 0.487 nan 8.280 nan 0.000 0.597 154 G N 2.175 110.664 108.800 -0.518 0.000 2.189 154 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 154 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 154 G C 0.447 175.242 174.900 -0.175 0.000 0.975 154 G CA 0.467 45.429 45.100 -0.230 0.000 0.644 154 G HN 0.956 nan 8.290 nan 0.000 0.537 155 A N -0.346 122.378 122.820 -0.160 0.000 2.351 155 A HA 0.670 4.990 4.320 0.000 0.000 0.257 155 A C 0.319 177.717 177.584 -0.312 0.000 1.087 155 A CA 0.138 52.047 52.037 -0.214 0.000 0.798 155 A CB 0.395 19.302 19.000 -0.154 0.000 1.033 155 A HN 0.391 nan 8.150 nan 0.000 0.488 156 N N -0.828 117.569 118.700 -0.506 0.000 2.381 156 N HA 0.794 5.534 4.740 0.000 0.000 0.294 156 N C -1.505 173.509 175.510 -0.828 0.000 1.216 156 N CA -0.202 52.602 53.050 -0.411 0.000 0.803 156 N CB 1.326 39.678 38.487 -0.226 0.000 1.372 156 N HN 0.442 nan 8.380 nan 0.000 0.500 157 F N -0.360 119.588 119.950 -0.003 0.000 2.601 157 F HA 0.606 5.133 4.527 0.000 0.000 0.309 157 F C 0.068 175.894 175.800 0.042 0.000 1.089 157 F CA -0.710 57.307 58.000 0.028 0.000 0.940 157 F CB 1.940 40.983 39.000 0.070 0.000 1.273 157 F HN 0.433 nan 8.300 nan 0.000 0.450 158 S N -0.285 115.510 115.700 0.159 0.000 2.579 158 S HA 0.603 5.073 4.470 0.000 0.000 0.272 158 S C -1.734 172.908 174.600 0.070 0.000 1.141 158 S CA -0.941 57.316 58.200 0.095 0.000 0.843 158 S CB 1.537 64.763 63.200 0.042 0.000 1.122 158 S HN 0.950 nan 8.310 nan 0.000 0.468 159 c N 2.298 120.924 118.600 0.044 0.000 2.281 159 c HA 0.765 5.335 4.570 0.000 0.000 0.323 159 c C 0.112 174.209 174.090 0.012 0.000 1.270 159 c CA -0.304 56.039 56.329 0.024 0.000 1.559 159 c CB -0.451 42.065 42.510 0.010 0.000 2.239 159 c HN 0.994 nan 8.230 nan 0.000 0.488 160 R N 3.566 124.071 120.500 0.008 0.000 2.532 160 R HA 0.609 4.949 4.340 0.000 0.000 0.295 160 R C -0.284 176.014 176.300 -0.004 0.000 0.968 160 R CA -0.157 55.944 56.100 0.002 0.000 0.916 160 R CB 1.728 32.029 30.300 0.001 0.000 1.124 160 R HN 0.772 nan 8.270 nan 0.000 0.463 161 T N 1.504 116.054 114.554 -0.007 0.000 2.925 161 T HA 0.350 4.700 4.350 0.000 0.000 0.285 161 T C -1.184 173.512 174.700 -0.006 0.000 1.021 161 T CA -0.551 61.540 62.100 -0.014 0.000 1.042 161 T CB 1.007 69.857 68.868 -0.029 0.000 1.037 161 T HN 0.629 nan 8.240 nan 0.000 0.481 162 E N 2.742 122.937 120.200 -0.008 0.000 2.316 162 E HA 0.319 4.669 4.350 0.000 0.000 0.254 162 E C -1.465 175.135 176.600 0.000 0.000 0.902 162 E CA -0.691 55.706 56.400 -0.004 0.000 0.801 162 E CB 1.662 31.353 29.700 -0.015 0.000 1.270 162 E HN 0.246 nan 8.360 nan 0.000 0.414 163 L N 4.345 125.586 121.223 0.030 0.000 2.270 163 L HA 0.245 4.585 4.340 0.000 0.000 0.286 163 L C -0.980 175.894 176.870 0.007 0.000 1.059 163 L CA -0.476 54.397 54.840 0.054 0.000 0.839 163 L CB 0.339 42.490 42.059 0.153 0.000 1.221 163 L HN 0.340 nan 8.230 nan 0.000 0.431 164 D N 6.693 127.074 120.400 -0.032 0.000 2.380 164 D HA 0.151 4.791 4.640 0.000 0.000 0.230 164 D C 0.228 176.469 176.300 -0.098 0.000 1.154 164 D CA 0.024 53.972 54.000 -0.087 0.000 0.859 164 D CB 1.454 42.214 40.800 -0.066 0.000 1.045 164 D HN 0.430 nan 8.370 nan 0.000 0.495 165 L N 3.082 124.197 121.223 -0.180 0.000 2.719 165 L HA 0.140 4.480 4.340 0.000 0.000 0.236 165 L C 0.845 177.625 176.870 -0.149 0.000 1.285 165 L CA -0.576 54.170 54.840 -0.157 0.000 1.222 165 L CB -0.201 41.737 42.059 -0.202 0.000 1.493 165 L HN 0.102 nan 8.230 nan 0.000 0.415 166 R N 0.109 120.544 120.500 -0.107 0.000 2.370 166 R HA 0.211 4.551 4.340 0.000 0.000 0.309 166 R C -1.909 174.352 176.300 -0.065 0.000 1.059 166 R CA -1.245 54.802 56.100 -0.088 0.000 0.981 166 R CB -0.243 30.016 30.300 -0.069 0.000 0.972 166 R HN 0.067 nan 8.270 nan 0.000 0.437 167 P HA -0.384 nan 4.420 nan 0.000 0.170 167 P C 0.879 178.161 177.300 -0.030 0.000 0.913 167 P CA 2.547 65.620 63.100 -0.044 0.000 0.674 167 P CB -0.291 31.387 31.700 -0.038 0.000 0.452 168 Q N -0.620 119.164 119.800 -0.026 0.000 2.234 168 Q HA -0.043 4.297 4.340 0.000 0.000 0.206 168 Q C 1.330 177.324 176.000 -0.011 0.000 0.980 168 Q CA 1.111 56.908 55.803 -0.009 0.000 0.869 168 Q CB -1.138 27.599 28.738 -0.003 0.000 0.912 168 Q HN 0.320 nan 8.270 nan 0.000 0.436 169 G N 0.650 109.426 108.800 -0.040 0.000 3.227 169 G HA2 -0.155 3.806 3.960 0.000 0.000 0.235 169 G HA3 -0.155 3.806 3.960 0.000 0.000 0.235 169 G C -0.107 174.758 174.900 -0.058 0.000 0.739 169 G CA 0.600 45.657 45.100 -0.071 0.000 1.073 169 G HN 0.366 nan 8.290 nan 0.000 0.352 170 L N -0.010 121.142 121.223 -0.118 0.000 3.099 170 L HA 0.516 4.856 4.340 0.000 0.000 0.165 170 L C 0.815 177.545 176.870 -0.234 0.000 1.151 170 L CA 0.134 54.928 54.840 -0.076 0.000 0.878 170 L CB 0.332 42.392 42.059 0.002 0.000 1.615 170 L HN 0.611 nan 8.230 nan 0.000 0.545 171 E N -0.338 119.492 120.200 -0.617 0.000 2.439 171 E HA 0.335 4.685 4.350 0.000 0.000 0.279 171 E C -1.930 174.017 176.600 -1.090 0.000 1.077 171 E CA -0.631 55.262 56.400 -0.846 0.000 0.849 171 E CB 2.321 31.467 29.700 -0.924 0.000 1.408 171 E HN -0.072 nan 8.360 nan 0.000 0.457 172 L N 2.234 123.029 121.223 -0.713 0.000 2.270 172 L HA 0.430 4.770 4.340 0.000 0.000 0.286 172 L C -1.333 175.279 176.870 -0.429 0.000 1.059 172 L CA -0.021 54.543 54.840 -0.460 0.000 0.839 172 L CB -0.518 41.400 42.059 -0.235 0.000 1.221 172 L HN 0.243 nan 8.230 nan 0.000 0.431 173 F N 3.474 123.388 119.950 -0.061 0.000 2.390 173 F HA 0.477 5.004 4.527 0.000 0.000 0.361 173 F C 0.661 176.439 175.800 -0.037 0.000 1.124 173 F CA -0.406 57.571 58.000 -0.039 0.000 1.149 173 F CB 0.439 39.422 39.000 -0.030 0.000 1.160 173 F HN 0.489 nan 8.300 nan 0.000 0.501 174 E N 2.266 122.538 120.200 0.121 0.000 2.235 174 E HA 0.480 4.830 4.350 0.000 0.000 0.265 174 E C -1.071 175.561 176.600 0.052 0.000 0.940 174 E CA -1.226 55.208 56.400 0.057 0.000 0.819 174 E CB 2.055 31.767 29.700 0.020 0.000 1.206 174 E HN 0.561 nan 8.360 nan 0.000 0.409 175 N N 0.138 118.853 118.700 0.024 0.000 2.371 175 N HA 0.295 5.035 4.740 0.000 0.000 0.291 175 N C -1.723 173.791 175.510 0.006 0.000 1.053 175 N CA -0.447 52.611 53.050 0.013 0.000 0.870 175 N CB 2.049 40.533 38.487 -0.005 0.000 1.503 175 N HN 0.222 nan 8.380 nan 0.000 0.485 176 T N 0.506 115.066 114.554 0.009 0.000 2.779 176 T HA 0.329 4.679 4.350 0.000 0.000 0.280 176 T C 0.554 175.260 174.700 0.010 0.000 0.987 176 T CA -0.780 61.325 62.100 0.008 0.000 0.966 176 T CB 1.055 69.927 68.868 0.007 0.000 0.933 176 T HN 0.520 nan 8.240 nan 0.000 0.442 177 S N 2.510 118.218 115.700 0.012 0.000 2.596 177 S HA 0.525 4.995 4.470 0.000 0.000 0.260 177 S C 0.633 175.248 174.600 0.025 0.000 1.336 177 S CA -0.798 57.412 58.200 0.016 0.000 0.993 177 S CB 0.230 63.440 63.200 0.017 0.000 0.923 177 S HN 0.979 nan 8.310 nan 0.000 0.567 178 A N 2.417 125.254 122.820 0.029 0.000 2.488 178 A HA 0.506 4.826 4.320 0.000 0.000 0.249 178 A C -1.781 175.838 177.584 0.059 0.000 1.083 178 A CA -1.433 50.626 52.037 0.037 0.000 0.768 178 A CB -0.725 18.297 19.000 0.037 0.000 1.017 178 A HN 0.792 nan 8.150 nan 0.000 0.496 179 P HA 0.087 nan 4.420 nan 0.000 0.272 179 P C -1.156 176.233 177.300 0.149 0.000 1.223 179 P CA 0.271 63.420 63.100 0.081 0.000 0.784 179 P CB 0.420 32.134 31.700 0.024 0.000 0.923 180 Y N 2.100 122.430 120.300 0.050 0.000 2.352 180 Y HA 0.289 4.839 4.550 0.000 0.000 0.339 180 Y C -0.131 175.809 175.900 0.068 0.000 0.992 180 Y CA -0.835 57.298 58.100 0.054 0.000 1.100 180 Y CB 1.685 40.188 38.460 0.071 0.000 1.192 180 Y HN 0.364 nan 8.280 nan 0.000 0.458 181 Q N 6.742 126.255 119.800 -0.478 0.000 2.347 181 Q HA 0.427 4.767 4.340 0.000 0.000 0.262 181 Q C -1.673 173.834 176.000 -0.822 0.000 0.980 181 Q CA -0.738 54.767 55.803 -0.497 0.000 0.867 181 Q CB 1.924 30.461 28.738 -0.334 0.000 1.242 181 Q HN 0.859 nan 8.270 nan 0.000 0.453 182 L N 3.785 124.655 121.223 -0.588 0.000 2.283 182 L HA 0.220 4.561 4.340 0.000 0.000 0.287 182 L C -0.567 175.939 176.870 -0.607 0.000 1.073 182 L CA -0.166 54.355 54.840 -0.532 0.000 0.822 182 L CB 0.847 42.828 42.059 -0.131 0.000 1.186 182 L HN 0.708 nan 8.230 nan 0.000 0.436 183 Q N 4.142 123.458 119.800 -0.807 0.000 2.347 183 Q HA 0.311 4.651 4.340 0.000 0.000 0.262 183 Q C -0.294 175.398 176.000 -0.512 0.000 0.980 183 Q CA -0.514 54.530 55.803 -1.265 0.000 0.867 183 Q CB 1.879 29.111 28.738 -2.510 0.000 1.242 183 Q HN 0.638 nan 8.270 nan 0.000 0.453 184 T N -0.407 114.115 114.554 -0.053 0.000 2.934 184 T HA 0.800 5.150 4.350 0.000 0.000 0.283 184 T C -0.223 174.832 174.700 0.592 0.000 1.005 184 T CA -0.575 61.652 62.100 0.212 0.000 1.041 184 T CB 0.687 69.635 68.868 0.134 0.000 1.042 184 T HN 0.448 nan 8.240 nan 0.000 0.505 185 F N -1.040 119.133 119.950 0.372 0.000 2.693 185 F HA 0.746 5.273 4.527 0.000 0.000 0.309 185 F C -0.633 175.266 175.800 0.165 0.000 1.129 185 F CA -1.378 56.801 58.000 0.298 0.000 0.948 185 F CB 0.458 39.635 39.000 0.294 0.000 1.315 185 F HN 0.382 nan 8.300 nan 0.000 0.447 186 V N 0.463 120.548 119.914 0.284 0.000 3.608 186 V HA 0.432 4.552 4.120 0.000 0.000 0.203 186 V C 0.402 176.628 176.094 0.221 0.000 1.154 186 V CA 0.787 63.179 62.300 0.153 0.000 1.386 186 V CB 0.309 32.184 31.823 0.088 0.000 1.486 186 V HN 0.956 nan 8.190 nan 0.000 0.491 187 L N -2.662 118.658 121.223 0.162 0.000 2.010 187 L HA -0.012 4.328 4.340 0.000 0.000 0.479 187 L C -1.827 175.084 176.870 0.069 0.000 1.081 187 L CA 0.822 55.737 54.840 0.125 0.000 3.102 187 L CB -2.916 39.243 42.059 0.167 0.000 1.003 187 L HN 0.575 nan 8.230 nan 0.000 0.760 188 P HA 0.245 nan 4.420 nan 0.000 0.297 188 P C -0.298 177.018 177.300 0.027 0.000 1.920 188 P CA 1.906 65.029 63.100 0.040 0.000 1.687 188 P CB -0.134 31.588 31.700 0.037 0.000 0.351 189 A N -2.828 120.006 122.820 0.023 0.000 2.270 189 A HA 0.336 4.656 4.320 0.000 0.000 0.224 189 A C 0.053 177.645 177.584 0.015 0.000 2.887 189 A CA 0.377 52.424 52.037 0.016 0.000 1.757 189 A CB -1.093 17.916 19.000 0.016 0.000 0.184 189 A HN 0.736 nan 8.150 nan 0.000 0.693 190 T N 0.000 114.563 114.554 0.015 0.000 3.816 190 T HA 0.000 4.350 4.350 0.000 0.000 0.228 190 T CA 0.000 62.109 62.100 0.014 0.000 1.349 190 T CB 0.000 68.879 68.868 0.018 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658