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 1rj4_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 L N -0.099 121.134 121.223 0.017 0.000 2.093 3 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 3 L C 1.522 178.404 176.870 0.020 0.000 1.085 3 L CA 1.715 56.566 54.840 0.018 0.000 0.755 3 L CB -0.309 41.757 42.059 0.012 0.000 0.904 3 L HN 0.159 nan 8.230 nan 0.000 0.435 4 V N -0.130 119.792 119.914 0.014 0.000 2.295 4 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 4 V C 2.575 178.681 176.094 0.020 0.000 1.049 4 V CA 2.115 64.417 62.300 0.004 0.000 1.024 4 V CB -0.642 31.174 31.823 -0.011 0.000 0.648 4 V HN 0.619 nan 8.190 nan 0.000 0.447 5 E N -0.161 120.066 120.200 0.044 0.000 2.051 5 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 5 E C 2.208 178.888 176.600 0.134 0.000 0.991 5 E CA 1.935 58.400 56.400 0.109 0.000 0.799 5 E CB -0.153 29.613 29.700 0.110 0.000 0.748 5 E HN 0.610 nan 8.360 nan 0.000 0.449 6 T N 0.022 114.623 114.554 0.079 0.000 2.746 6 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 6 T C 1.866 176.606 174.700 0.067 0.000 1.039 6 T CA 1.644 63.783 62.100 0.065 0.000 1.142 6 T CB -0.407 68.484 68.868 0.039 0.000 0.866 6 T HN 0.227 nan 8.240 nan 0.000 0.444 7 T N 1.150 115.736 114.554 0.053 0.000 2.708 7 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 7 T C 2.306 177.042 174.700 0.060 0.000 1.037 7 T CA 1.169 63.295 62.100 0.042 0.000 1.146 7 T CB -0.675 68.207 68.868 0.023 0.000 0.865 7 T HN 0.426 nan 8.240 nan 0.000 0.435 8 c N 1.376 120.018 118.600 0.069 0.000 2.422 8 c HA 0.002 4.572 4.570 -0.001 0.000 0.279 8 c C 2.653 176.888 174.090 0.242 0.000 1.305 8 c CA 0.422 56.799 56.329 0.080 0.000 1.757 8 c CB -0.799 41.667 42.510 -0.072 0.000 1.962 8 c HN 0.564 nan 8.230 nan 0.000 0.499 9 K N 0.466 121.044 120.400 0.297 0.000 2.280 9 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 9 K C 1.318 177.980 176.600 0.104 0.000 1.047 9 K CA 0.640 57.054 56.287 0.212 0.000 0.942 9 K CB -0.217 32.326 32.500 0.072 0.000 0.739 9 K HN 0.489 nan 8.250 nan 0.000 0.457 10 N N 1.570 120.321 118.700 0.086 0.000 2.378 10 N HA -0.020 4.719 4.740 -0.001 0.000 0.243 10 N C -0.825 174.713 175.510 0.046 0.000 1.137 10 N CA 0.196 53.276 53.050 0.050 0.000 0.862 10 N CB 0.426 38.935 38.487 0.036 0.000 1.116 10 N HN 0.178 nan 8.380 nan 0.000 0.499 11 T N -3.205 111.386 114.554 0.062 0.000 2.907 11 T HA 0.464 4.813 4.350 -0.001 0.000 0.290 11 T C -2.157 172.569 174.700 0.043 0.000 1.066 11 T CA -1.180 60.947 62.100 0.044 0.000 1.012 11 T CB 1.943 70.834 68.868 0.037 0.000 1.184 11 T HN -0.134 nan 8.240 nan 0.000 0.522 12 P HA 0.195 nan 4.420 nan 0.000 0.245 12 P C -0.206 177.106 177.300 0.020 0.000 1.212 12 P CA 0.275 63.385 63.100 0.018 0.000 0.774 12 P CB -0.014 31.688 31.700 0.003 0.000 0.999 13 N N -0.295 118.426 118.700 0.035 0.000 2.751 13 N HA 0.005 4.744 4.740 -0.001 0.000 0.238 13 N C 0.265 175.811 175.510 0.059 0.000 1.351 13 N CA -0.513 52.558 53.050 0.036 0.000 0.751 13 N CB 0.121 38.604 38.487 -0.007 0.000 1.342 13 N HN -0.233 nan 8.380 nan 0.000 0.540 14 Y N 2.478 122.769 120.300 -0.014 0.000 2.040 14 Y HA -0.277 4.272 4.550 -0.001 0.000 0.275 14 Y C 1.914 177.809 175.900 -0.010 0.000 1.171 14 Y CA 2.158 60.252 58.100 -0.010 0.000 1.123 14 Y CB 0.263 38.718 38.460 -0.009 0.000 0.963 14 Y HN 0.466 nan 8.280 nan 0.000 0.493 15 Q N -0.436 119.344 119.800 -0.032 0.000 2.084 15 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 15 Q C 2.384 178.308 176.000 -0.127 0.000 0.978 15 Q CA 1.609 57.340 55.803 -0.121 0.000 0.844 15 Q CB -0.850 27.890 28.738 0.003 0.000 0.898 15 Q HN 0.555 nan 8.270 nan 0.000 0.426 16 L N 0.375 121.553 121.223 -0.074 0.000 2.017 16 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 16 L C 2.538 179.357 176.870 -0.085 0.000 1.073 16 L CA 1.730 56.532 54.840 -0.063 0.000 0.745 16 L CB -1.005 41.030 42.059 -0.040 0.000 0.894 16 L HN 0.325 nan 8.230 nan 0.000 0.432 17 c N -0.888 117.652 118.600 -0.101 0.000 2.413 17 c HA -0.180 4.390 4.570 -0.001 0.000 0.277 17 c C 2.744 176.744 174.090 -0.150 0.000 1.228 17 c CA 1.136 57.402 56.329 -0.105 0.000 1.731 17 c CB -1.143 41.311 42.510 -0.094 0.000 2.042 17 c HN 0.626 nan 8.230 nan 0.000 0.468 18 L N 1.368 122.433 121.223 -0.263 0.000 1.989 18 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 18 L C 2.639 179.418 176.870 -0.151 0.000 1.071 18 L CA 2.055 56.736 54.840 -0.265 0.000 0.749 18 L CB -0.823 40.968 42.059 -0.446 0.000 0.890 18 L HN 0.381 nan 8.230 nan 0.000 0.431 19 K N -1.767 118.556 120.400 -0.128 0.000 2.097 19 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 19 K C 1.873 178.438 176.600 -0.059 0.000 1.049 19 K CA 1.749 57.989 56.287 -0.078 0.000 0.933 19 K CB -0.342 32.121 32.500 -0.061 0.000 0.717 19 K HN 0.371 nan 8.250 nan 0.000 0.442 20 T N 1.771 116.289 114.554 -0.060 0.000 2.770 20 T HA -0.028 4.321 4.350 -0.001 0.000 0.263 20 T C 1.893 176.570 174.700 -0.037 0.000 1.039 20 T CA 0.868 62.943 62.100 -0.041 0.000 1.142 20 T CB -0.112 68.735 68.868 -0.035 0.000 0.868 20 T HN 0.080 nan 8.240 nan 0.000 0.435 21 L N 0.589 121.784 121.223 -0.048 0.000 2.027 21 L HA 0.038 4.377 4.340 -0.001 0.000 0.206 21 L C 2.378 179.227 176.870 -0.034 0.000 1.074 21 L CA 1.124 55.942 54.840 -0.038 0.000 0.745 21 L CB -0.586 41.447 42.059 -0.044 0.000 0.898 21 L HN 0.238 nan 8.230 nan 0.000 0.433 22 L N -0.936 120.260 121.223 -0.044 0.000 2.456 22 L HA -0.097 4.242 4.340 -0.001 0.000 0.224 22 L C 2.203 179.057 176.870 -0.026 0.000 1.148 22 L CA 0.401 55.220 54.840 -0.034 0.000 0.825 22 L CB -0.386 41.648 42.059 -0.041 0.000 0.937 22 L HN 0.170 nan 8.230 nan 0.000 0.450 23 S N -1.541 114.143 115.700 -0.026 0.000 2.603 23 S HA -0.019 4.450 4.470 -0.001 0.000 0.220 23 S C 0.527 175.118 174.600 -0.014 0.000 0.967 23 S CA 0.266 58.455 58.200 -0.019 0.000 0.920 23 S CB -0.192 62.996 63.200 -0.020 0.000 0.773 23 S HN 0.342 nan 8.310 nan 0.000 0.529 24 D N 0.809 121.200 120.400 -0.014 0.000 2.391 24 D HA 0.241 4.880 4.640 -0.001 0.000 0.245 24 D C 0.378 176.673 176.300 -0.008 0.000 1.069 24 D CA -0.331 53.663 54.000 -0.009 0.000 0.831 24 D CB 1.165 41.960 40.800 -0.008 0.000 1.204 24 D HN -0.098 nan 8.370 nan 0.000 0.503 25 K N 2.064 122.460 120.400 -0.006 0.000 2.127 25 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 25 K C 1.780 178.377 176.600 -0.003 0.000 1.047 25 K CA 1.216 57.501 56.287 -0.004 0.000 0.927 25 K CB 0.165 32.663 32.500 -0.003 0.000 0.716 25 K HN 0.345 nan 8.250 nan 0.000 0.450 26 R N 0.719 121.217 120.500 -0.003 0.000 2.200 26 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 26 R C 2.368 178.667 176.300 -0.002 0.000 1.127 26 R CA 1.459 57.558 56.100 -0.001 0.000 0.989 26 R CB -0.316 29.984 30.300 0.000 0.000 0.869 26 R HN 0.297 nan 8.270 nan 0.000 0.459 27 S N 0.216 115.913 115.700 -0.005 0.000 2.474 27 S HA -0.029 4.440 4.470 -0.001 0.000 0.235 27 S C 2.075 176.673 174.600 -0.004 0.000 0.997 27 S CA 0.694 58.890 58.200 -0.006 0.000 0.949 27 S CB 0.060 63.252 63.200 -0.012 0.000 0.766 27 S HN 0.356 nan 8.310 nan 0.000 0.517 28 A N 2.461 125.279 122.820 -0.003 0.000 1.858 28 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 28 A C 2.513 180.098 177.584 0.001 0.000 1.190 28 A CA 2.160 54.196 52.037 -0.001 0.000 0.617 28 A CB -1.301 17.699 19.000 -0.001 0.000 0.827 28 A HN 0.746 nan 8.150 nan 0.000 0.443 29 T N -3.362 111.192 114.554 0.001 0.000 2.971 29 T HA 0.391 4.741 4.350 -0.001 0.000 0.252 29 T C 1.128 175.830 174.700 0.003 0.000 1.022 29 T CA 0.433 62.534 62.100 0.003 0.000 0.980 29 T CB -0.460 68.409 68.868 0.003 0.000 1.044 29 T HN 0.619 nan 8.240 nan 0.000 0.501 30 G N 2.951 111.753 108.800 0.003 0.000 2.474 30 G HA2 0.347 4.307 3.960 -0.001 0.000 0.233 30 G HA3 0.347 4.307 3.960 -0.001 0.000 0.233 30 G C -0.144 174.759 174.900 0.005 0.000 1.278 30 G CA -0.137 44.965 45.100 0.004 0.000 0.861 30 G HN 0.574 nan 8.290 nan 0.000 0.567 31 D N 0.672 121.076 120.400 0.006 0.000 2.511 31 D HA 0.171 4.810 4.640 -0.001 0.000 0.276 31 D C 1.725 178.030 176.300 0.008 0.000 1.220 31 D CA -0.978 53.026 54.000 0.008 0.000 1.077 31 D CB 0.394 41.199 40.800 0.009 0.000 1.126 31 D HN 0.089 nan 8.370 nan 0.000 0.583 32 I N -0.266 120.310 120.570 0.010 0.000 2.163 32 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 32 I C 2.123 178.246 176.117 0.011 0.000 1.085 32 I CA 1.451 62.757 61.300 0.010 0.000 1.347 32 I CB -1.398 36.609 38.000 0.012 0.000 1.044 32 I HN 0.463 nan 8.210 nan 0.000 0.408 33 T N 0.360 114.922 114.554 0.013 0.000 2.720 33 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 33 T C 1.864 176.572 174.700 0.013 0.000 1.037 33 T CA 2.135 64.245 62.100 0.015 0.000 1.144 33 T CB -0.337 68.541 68.868 0.017 0.000 0.864 33 T HN 0.351 nan 8.240 nan 0.000 0.444 34 T N 2.154 116.714 114.554 0.011 0.000 2.821 34 T HA 0.089 4.438 4.350 -0.001 0.000 0.267 34 T C 1.949 176.652 174.700 0.006 0.000 1.046 34 T CA 0.725 62.830 62.100 0.009 0.000 1.139 34 T CB -0.343 68.529 68.868 0.007 0.000 0.871 34 T HN 0.276 nan 8.240 nan 0.000 0.454 35 L N 0.723 121.949 121.223 0.005 0.000 2.093 35 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 35 L C 3.061 179.933 176.870 0.003 0.000 1.085 35 L CA 1.127 55.968 54.840 0.002 0.000 0.755 35 L CB -0.722 41.337 42.059 0.000 0.000 0.904 35 L HN 0.223 nan 8.230 nan 0.000 0.435 36 A N 0.263 123.087 122.820 0.007 0.000 1.902 36 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 36 A C 2.290 179.880 177.584 0.010 0.000 1.181 36 A CA 1.389 53.431 52.037 0.009 0.000 0.623 36 A CB -0.678 18.329 19.000 0.012 0.000 0.818 36 A HN 0.345 nan 8.150 nan 0.000 0.443 37 L N -0.584 120.647 121.223 0.012 0.000 2.083 37 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 37 L C 2.454 179.330 176.870 0.010 0.000 1.083 37 L CA 1.217 56.065 54.840 0.013 0.000 0.752 37 L CB -0.422 41.645 42.059 0.014 0.000 0.899 37 L HN 0.408 nan 8.230 nan 0.000 0.433 38 I N -1.132 119.442 120.570 0.006 0.000 2.226 38 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 38 I C 2.549 178.667 176.117 0.003 0.000 1.100 38 I CA 1.179 62.480 61.300 0.002 0.000 1.374 38 I CB -0.143 37.856 38.000 -0.003 0.000 1.057 38 I HN 0.313 nan 8.210 nan 0.000 0.413 39 M N 0.490 120.091 119.600 0.003 0.000 2.117 39 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 39 M C 2.151 178.457 176.300 0.011 0.000 1.065 39 M CA 1.788 57.090 55.300 0.004 0.000 1.114 39 M CB -0.348 32.253 32.600 0.003 0.000 1.361 39 M HN -0.020 nan 8.290 nan 0.000 0.408 40 V N 0.503 120.425 119.914 0.013 0.000 2.332 40 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 40 V C 1.909 178.015 176.094 0.020 0.000 1.055 40 V CA 2.084 64.396 62.300 0.019 0.000 1.038 40 V CB -0.996 30.839 31.823 0.021 0.000 0.651 40 V HN 0.421 nan 8.190 nan 0.000 0.450 41 D N 0.182 120.592 120.400 0.016 0.000 2.178 41 D HA -0.101 4.539 4.640 -0.001 0.000 0.201 41 D C 2.183 178.492 176.300 0.015 0.000 0.980 41 D CA 1.526 55.535 54.000 0.015 0.000 0.842 41 D CB -0.149 40.657 40.800 0.010 0.000 0.948 41 D HN 0.470 nan 8.370 nan 0.000 0.472 42 A N 0.569 123.397 122.820 0.013 0.000 1.929 42 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 42 A C 2.322 179.920 177.584 0.023 0.000 1.176 42 A CA 0.613 52.657 52.037 0.012 0.000 0.628 42 A CB -0.522 18.481 19.000 0.005 0.000 0.816 42 A HN 0.186 nan 8.150 nan 0.000 0.444 43 I N -0.487 120.101 120.570 0.031 0.000 2.315 43 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 43 I C 2.473 178.624 176.117 0.058 0.000 1.117 43 I CA 1.641 62.971 61.300 0.049 0.000 1.404 43 I CB -0.280 37.748 38.000 0.048 0.000 1.071 43 I HN 0.339 nan 8.210 nan 0.000 0.419 44 K N 1.598 122.024 120.400 0.044 0.000 2.057 44 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 44 K C 2.256 178.878 176.600 0.037 0.000 1.049 44 K CA 1.539 57.853 56.287 0.045 0.000 0.931 44 K CB -0.097 32.423 32.500 0.034 0.000 0.714 44 K HN 0.301 nan 8.250 nan 0.000 0.440 45 A N 1.682 124.517 122.820 0.024 0.000 1.877 45 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 45 A C 1.985 179.573 177.584 0.006 0.000 1.186 45 A CA 1.510 53.553 52.037 0.010 0.000 0.620 45 A CB -0.367 18.636 19.000 0.005 0.000 0.822 45 A HN 0.168 nan 8.150 nan 0.000 0.443 46 K N -0.165 120.247 120.400 0.020 0.000 2.057 46 K HA -0.023 4.297 4.320 -0.001 0.000 0.207 46 K C 2.256 178.860 176.600 0.007 0.000 1.049 46 K CA 1.359 57.656 56.287 0.015 0.000 0.931 46 K CB -0.827 31.699 32.500 0.044 0.000 0.714 46 K HN 0.455 nan 8.250 nan 0.000 0.440 47 A N 1.923 124.791 122.820 0.081 0.000 1.933 47 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 47 A C 2.017 179.610 177.584 0.014 0.000 1.175 47 A CA 1.460 53.593 52.037 0.159 0.000 0.628 47 A CB -0.383 18.783 19.000 0.277 0.000 0.814 47 A HN 0.277 nan 8.150 nan 0.000 0.444 48 N N -0.492 118.212 118.700 0.006 0.000 2.120 48 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 48 N C 1.974 177.426 175.510 -0.096 0.000 1.024 48 N CA 1.585 54.618 53.050 -0.029 0.000 0.852 48 N CB -0.347 38.134 38.487 -0.010 0.000 1.003 48 N HN 0.759 nan 8.380 nan 0.000 0.424 49 Q N 0.624 120.365 119.800 -0.100 0.000 2.096 49 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 49 Q C 1.896 177.750 176.000 -0.242 0.000 0.982 49 Q CA 1.737 57.461 55.803 -0.132 0.000 0.850 49 Q CB -0.064 28.615 28.738 -0.098 0.000 0.901 49 Q HN 0.344 nan 8.270 nan 0.000 0.422 50 A N 0.669 123.273 122.820 -0.360 0.000 1.902 50 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 50 A C 2.280 179.456 177.584 -0.681 0.000 1.181 50 A CA 1.771 53.396 52.037 -0.686 0.000 0.623 50 A CB -1.033 17.276 19.000 -1.152 0.000 0.818 50 A HN 0.570 nan 8.150 nan 0.000 0.443 51 A N -0.730 121.820 122.820 -0.449 0.000 1.933 51 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 51 A C 2.235 179.697 177.584 -0.204 0.000 1.175 51 A CA 1.710 53.591 52.037 -0.259 0.000 0.628 51 A CB -0.856 18.093 19.000 -0.086 0.000 0.814 51 A HN 0.367 nan 8.150 nan 0.000 0.444 52 V N -0.303 119.504 119.914 -0.178 0.000 2.295 52 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 52 V C 2.766 178.776 176.094 -0.139 0.000 1.049 52 V CA 2.506 64.734 62.300 -0.120 0.000 1.024 52 V CB -1.165 30.602 31.823 -0.094 0.000 0.648 52 V HN 0.608 nan 8.190 nan 0.000 0.447 53 T N 0.266 114.689 114.554 -0.219 0.000 2.746 53 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 53 T C 1.799 176.354 174.700 -0.241 0.000 1.039 53 T CA 1.713 63.679 62.100 -0.223 0.000 1.142 53 T CB -0.264 68.423 68.868 -0.301 0.000 0.866 53 T HN 0.348 nan 8.240 nan 0.000 0.444 54 I N 0.816 121.157 120.570 -0.383 0.000 2.179 54 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 54 I C 2.801 178.866 176.117 -0.086 0.000 1.088 54 I CA 1.010 62.151 61.300 -0.264 0.000 1.357 54 I CB -0.434 37.392 38.000 -0.289 0.000 1.051 54 I HN 0.230 nan 8.210 nan 0.000 0.409 55 S N 0.719 116.374 115.700 -0.075 0.000 2.356 55 S HA -0.255 4.214 4.470 -0.001 0.000 0.223 55 S C 2.163 176.820 174.600 0.096 0.000 1.032 55 S CA 1.696 59.906 58.200 0.016 0.000 1.005 55 S CB -0.194 63.033 63.200 0.044 0.000 0.867 55 S HN 0.299 nan 8.310 nan 0.000 0.449 56 K N 0.391 120.825 120.400 0.056 0.000 2.032 56 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 56 K C 2.146 178.810 176.600 0.106 0.000 1.048 56 K CA 1.700 58.038 56.287 0.085 0.000 0.927 56 K CB -0.343 32.178 32.500 0.035 0.000 0.712 56 K HN 0.411 nan 8.250 nan 0.000 0.441 57 L N 0.290 121.568 121.223 0.091 0.000 2.083 57 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 57 L C 2.507 179.454 176.870 0.128 0.000 1.083 57 L CA 1.226 56.158 54.840 0.154 0.000 0.752 57 L CB -0.354 41.846 42.059 0.236 0.000 0.899 57 L HN 0.182 nan 8.230 nan 0.000 0.433 58 R N -1.153 119.374 120.500 0.045 0.000 2.189 58 R HA -0.090 4.250 4.340 -0.001 0.000 0.223 58 R C 1.459 177.657 176.300 -0.171 0.000 1.092 58 R CA 0.632 56.694 56.100 -0.064 0.000 0.989 58 R CB -0.167 30.028 30.300 -0.175 0.000 0.876 58 R HN 0.431 nan 8.270 nan 0.000 0.457 59 H N -1.090 118.006 119.070 0.043 0.000 2.517 59 H HA 0.245 4.801 4.556 -0.001 0.000 0.282 59 H C 0.253 175.600 175.328 0.032 0.000 1.023 59 H CA 0.207 56.272 56.048 0.028 0.000 1.169 59 H CB 0.867 30.636 29.762 0.013 0.000 1.454 59 H HN -0.019 nan 8.280 nan 0.000 0.556 60 S N 0.613 116.388 115.700 0.124 0.000 2.711 60 S HA 0.019 4.489 4.470 -0.001 0.000 0.247 60 S C 0.437 175.074 174.600 0.063 0.000 1.079 60 S CA -0.535 57.721 58.200 0.093 0.000 1.050 60 S CB -0.224 63.033 63.200 0.095 0.000 0.885 60 S HN 0.538 nan 8.310 nan 0.000 0.498 61 N N 2.595 121.327 118.700 0.052 0.000 2.667 61 N HA -0.116 4.624 4.740 -0.001 0.000 0.263 61 N C -2.426 173.089 175.510 0.008 0.000 1.038 61 N CA -0.206 52.858 53.050 0.025 0.000 0.749 61 N CB -0.060 38.435 38.487 0.013 0.000 0.892 61 N HN 0.290 nan 8.380 nan 0.000 0.546 62 P HA 0.273 nan 4.420 nan 0.000 0.274 62 P C -2.589 174.650 177.300 -0.102 0.000 1.256 62 P CA -0.835 62.271 63.100 0.010 0.000 0.795 62 P CB 0.062 31.898 31.700 0.227 0.000 1.038 63 P HA -0.014 nan 4.420 nan 0.000 0.268 63 P C 0.698 177.915 177.300 -0.138 0.000 1.208 63 P CA 0.091 62.995 63.100 -0.327 0.000 0.777 63 P CB 0.229 31.532 31.700 -0.663 0.000 0.875 64 A N 3.119 125.891 122.820 -0.080 0.000 1.940 64 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 64 A C 2.207 179.817 177.584 0.042 0.000 1.176 64 A CA 2.201 54.231 52.037 -0.011 0.000 0.631 64 A CB -1.537 17.454 19.000 -0.014 0.000 0.814 64 A HN 0.594 nan 8.150 nan 0.000 0.446 65 A N -2.118 120.731 122.820 0.048 0.000 2.125 65 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 65 A C 1.676 179.464 177.584 0.340 0.000 1.156 65 A CA 1.276 53.406 52.037 0.156 0.000 0.671 65 A CB -0.620 18.484 19.000 0.174 0.000 0.794 65 A HN 0.753 nan 8.150 nan 0.000 0.459 66 W N -0.069 121.274 121.300 0.071 0.000 2.996 66 W HA 0.230 4.891 4.660 0.001 0.000 0.270 66 W C 1.737 178.268 176.519 0.019 0.000 1.280 66 W CA -0.245 57.170 57.345 0.116 0.000 1.549 66 W CB -0.342 29.274 29.460 0.260 0.000 1.079 66 W HN 0.316 nan 8.180 nan 0.000 0.629 67 K N 0.114 120.640 120.400 0.210 0.000 2.020 67 K HA -0.140 4.179 4.320 -0.001 0.000 0.212 67 K C 2.324 178.932 176.600 0.014 0.000 1.050 67 K CA 1.824 58.170 56.287 0.098 0.000 0.929 67 K CB -0.845 31.687 32.500 0.053 0.000 0.714 67 K HN 0.163 nan 8.250 nan 0.000 0.443 68 G N 1.721 110.503 108.800 -0.030 0.000 2.434 68 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.214 68 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.214 68 G C -1.007 173.767 174.900 -0.211 0.000 1.202 68 G CA 0.528 45.567 45.100 -0.102 0.000 0.788 68 G HN 0.205 nan 8.290 nan 0.000 0.539 69 P HA -0.072 nan 4.420 nan 0.000 0.216 69 P C 2.082 179.166 177.300 -0.360 0.000 1.150 69 P CA 0.726 63.465 63.100 -0.601 0.000 0.843 69 P CB -0.095 30.800 31.700 -1.341 0.000 0.787 70 L N -0.499 120.638 121.223 -0.143 0.000 2.012 70 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 70 L C 2.602 179.501 176.870 0.049 0.000 1.073 70 L CA 1.668 56.585 54.840 0.128 0.000 0.748 70 L CB -0.769 41.406 42.059 0.194 0.000 0.891 70 L HN -0.017 nan 8.230 nan 0.000 0.431 71 K N 0.161 120.541 120.400 -0.033 0.000 2.026 71 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 71 K C 1.819 178.401 176.600 -0.031 0.000 1.048 71 K CA 1.534 57.781 56.287 -0.068 0.000 0.929 71 K CB -0.045 32.426 32.500 -0.048 0.000 0.713 71 K HN 0.356 nan 8.250 nan 0.000 0.439 72 N N 0.652 119.306 118.700 -0.077 0.000 2.270 72 N HA -0.113 4.627 4.740 -0.001 0.000 0.181 72 N C 1.948 177.558 175.510 0.167 0.000 1.016 72 N CA 0.908 53.911 53.050 -0.079 0.000 0.870 72 N CB -0.497 37.503 38.487 -0.813 0.000 0.979 72 N HN 0.248 nan 8.380 nan 0.000 0.431 73 c N 1.075 119.819 118.600 0.239 0.000 2.425 73 c HA 0.019 4.588 4.570 -0.001 0.000 0.277 73 c C 2.888 177.195 174.090 0.361 0.000 1.280 73 c CA 0.588 57.199 56.329 0.471 0.000 1.744 73 c CB -1.129 41.758 42.510 0.629 0.000 1.989 73 c HN 0.464 nan 8.230 nan 0.000 0.491 74 A N -0.215 122.701 122.820 0.159 0.000 1.902 74 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 74 A C 1.810 179.405 177.584 0.019 0.000 1.181 74 A CA 1.571 53.624 52.037 0.025 0.000 0.623 74 A CB -0.736 18.161 19.000 -0.172 0.000 0.818 74 A HN 0.493 nan 8.150 nan 0.000 0.443 75 F N 0.816 120.827 119.950 0.102 0.000 2.146 75 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 75 F C 2.840 178.689 175.800 0.081 0.000 1.096 75 F CA 1.435 59.479 58.000 0.074 0.000 1.275 75 F CB -0.685 38.342 39.000 0.044 0.000 1.008 75 F HN 0.148 nan 8.300 nan 0.000 0.480 76 S N -0.983 114.894 115.700 0.294 0.000 2.353 76 S HA -0.241 4.229 4.470 -0.001 0.000 0.222 76 S C 1.890 176.455 174.600 -0.058 0.000 1.035 76 S CA 1.432 59.698 58.200 0.110 0.000 1.025 76 S CB -0.753 62.500 63.200 0.088 0.000 0.902 76 S HN 0.326 nan 8.310 nan 0.000 0.440 77 Y N 1.739 122.108 120.300 0.114 0.000 2.352 77 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 77 Y C 2.374 178.304 175.900 0.050 0.000 1.136 77 Y CA 0.998 59.136 58.100 0.063 0.000 1.227 77 Y CB -0.179 38.298 38.460 0.028 0.000 0.991 77 Y HN 0.157 nan 8.280 nan 0.000 0.545 78 K N -0.089 120.404 120.400 0.155 0.000 2.057 78 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 78 K C 1.892 178.548 176.600 0.094 0.000 1.049 78 K CA 1.567 57.922 56.287 0.114 0.000 0.931 78 K CB -0.272 32.297 32.500 0.115 0.000 0.714 78 K HN 0.138 nan 8.250 nan 0.000 0.440 79 V N 1.743 121.708 119.914 0.085 0.000 2.343 79 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 79 V C 2.302 178.409 176.094 0.021 0.000 1.051 79 V CA 1.697 64.028 62.300 0.051 0.000 1.036 79 V CB -0.342 31.503 31.823 0.038 0.000 0.654 79 V HN 0.319 nan 8.190 nan 0.000 0.451 80 I N -0.405 120.156 120.570 -0.016 0.000 2.127 80 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 80 I C 2.272 178.409 176.117 0.032 0.000 1.075 80 I CA 1.836 63.122 61.300 -0.023 0.000 1.334 80 I CB -0.305 37.642 38.000 -0.088 0.000 1.040 80 I HN 0.253 nan 8.210 nan 0.000 0.405 81 L N -0.190 121.072 121.223 0.066 0.000 2.179 81 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 81 L C 2.505 179.407 176.870 0.054 0.000 1.096 81 L CA 1.538 56.420 54.840 0.069 0.000 0.779 81 L CB -0.576 41.535 42.059 0.086 0.000 0.922 81 L HN 0.402 nan 8.230 nan 0.000 0.443 82 T N -4.593 109.993 114.554 0.054 0.000 3.044 82 T HA 0.338 4.687 4.350 -0.001 0.000 0.250 82 T C 1.168 175.896 174.700 0.046 0.000 1.081 82 T CA 0.510 62.638 62.100 0.048 0.000 1.040 82 T CB 0.679 69.578 68.868 0.052 0.000 0.962 82 T HN 0.215 nan 8.240 nan 0.000 0.506 83 A N 0.992 123.839 122.820 0.045 0.000 1.865 83 A HA 0.487 4.807 4.320 -0.001 0.000 0.204 83 A C 2.265 179.878 177.584 0.048 0.000 1.791 83 A CA 0.600 52.665 52.037 0.047 0.000 1.067 83 A CB -0.373 18.653 19.000 0.045 0.000 1.069 83 A HN 0.338 nan 8.150 nan 0.000 0.556 84 S N 0.916 116.635 115.700 0.032 0.000 2.356 84 S HA -0.075 4.395 4.470 -0.001 0.000 0.223 84 S C 1.873 176.491 174.600 0.029 0.000 1.032 84 S CA 1.655 59.868 58.200 0.022 0.000 1.005 84 S CB -0.524 62.671 63.200 -0.008 0.000 0.867 84 S HN 0.420 nan 8.310 nan 0.000 0.449 85 L N 1.235 122.476 121.223 0.030 0.000 2.027 85 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 85 L C -0.789 176.108 176.870 0.044 0.000 1.074 85 L CA 1.122 55.983 54.840 0.034 0.000 0.745 85 L CB -1.884 40.196 42.059 0.036 0.000 0.898 85 L HN 0.192 nan 8.230 nan 0.000 0.433 86 P HA -0.231 nan 4.420 nan 0.000 0.215 86 P C 1.441 178.779 177.300 0.063 0.000 1.157 86 P CA 1.442 64.571 63.100 0.048 0.000 0.874 86 P CB 0.066 31.792 31.700 0.044 0.000 0.790 87 E N -0.561 119.689 120.200 0.082 0.000 2.118 87 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 87 E C 1.865 178.564 176.600 0.165 0.000 0.992 87 E CA 1.263 57.744 56.400 0.135 0.000 0.804 87 E CB -0.488 29.322 29.700 0.183 0.000 0.741 87 E HN 0.081 nan 8.360 nan 0.000 0.458 88 A N 0.592 123.477 122.820 0.109 0.000 1.929 88 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 88 A C 2.098 179.731 177.584 0.082 0.000 1.176 88 A CA 0.851 52.943 52.037 0.093 0.000 0.628 88 A CB -0.399 18.622 19.000 0.036 0.000 0.816 88 A HN 0.299 nan 8.150 nan 0.000 0.444 89 I N -0.544 120.064 120.570 0.063 0.000 2.179 89 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 89 I C 2.548 178.696 176.117 0.052 0.000 1.088 89 I CA 1.180 62.509 61.300 0.049 0.000 1.357 89 I CB -0.300 37.723 38.000 0.038 0.000 1.051 89 I HN 0.272 nan 8.210 nan 0.000 0.409 90 E N 0.972 121.206 120.200 0.057 0.000 2.070 90 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 90 E C 2.305 178.936 176.600 0.050 0.000 1.004 90 E CA 1.729 58.155 56.400 0.044 0.000 0.805 90 E CB -0.324 29.397 29.700 0.036 0.000 0.744 90 E HN 0.513 nan 8.360 nan 0.000 0.451 91 A N 0.924 123.802 122.820 0.098 0.000 1.883 91 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 91 A C 2.434 180.067 177.584 0.081 0.000 1.186 91 A CA 1.378 53.486 52.037 0.119 0.000 0.624 91 A CB -0.749 18.410 19.000 0.264 0.000 0.822 91 A HN 0.216 nan 8.150 nan 0.000 0.444 92 L N -0.475 120.792 121.223 0.072 0.000 2.141 92 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 92 L C 2.895 179.786 176.870 0.034 0.000 1.094 92 L CA 1.758 56.628 54.840 0.049 0.000 0.763 92 L CB -0.529 41.555 42.059 0.042 0.000 0.908 92 L HN 0.695 nan 8.230 nan 0.000 0.437 93 T N -4.026 110.546 114.554 0.031 0.000 3.033 93 T HA 0.027 4.376 4.350 -0.001 0.000 0.248 93 T C 1.712 176.421 174.700 0.015 0.000 1.040 93 T CA 0.217 62.329 62.100 0.021 0.000 1.133 93 T CB 0.171 69.050 68.868 0.019 0.000 0.895 93 T HN 0.172 nan 8.240 nan 0.000 0.465 94 K N 0.310 120.718 120.400 0.014 0.000 2.425 94 K HA 0.430 4.749 4.320 -0.001 0.000 0.201 94 K C 1.373 177.972 176.600 -0.003 0.000 1.128 94 K CA 0.151 56.441 56.287 0.004 0.000 1.000 94 K CB 1.116 33.616 32.500 0.000 0.000 0.961 94 K HN 0.397 nan 8.250 nan 0.000 0.555 95 G N 0.817 109.618 108.800 0.001 0.000 3.341 95 G HA2 0.028 3.987 3.960 -0.001 0.000 0.177 95 G HA3 0.028 3.987 3.960 -0.001 0.000 0.177 95 G C -1.251 173.653 174.900 0.006 0.000 1.236 95 G CA -0.161 44.931 45.100 -0.014 0.000 0.888 95 G HN 0.046 nan 8.290 nan 0.000 0.644 96 D N 0.372 120.779 120.400 0.012 0.000 2.428 96 D HA 0.423 5.063 4.640 -0.001 0.000 0.221 96 D C -1.546 174.814 176.300 0.099 0.000 1.123 96 D CA -2.174 51.855 54.000 0.047 0.000 0.869 96 D CB 1.673 42.501 40.800 0.048 0.000 1.032 96 D HN -0.140 nan 8.370 nan 0.000 0.506 97 P HA -0.184 nan 4.420 nan 0.000 0.218 97 P C 0.871 178.222 177.300 0.086 0.000 1.146 97 P CA 1.319 64.464 63.100 0.076 0.000 0.820 97 P CB 0.250 31.978 31.700 0.047 0.000 0.778 98 K N -1.760 118.693 120.400 0.090 0.000 2.097 98 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 98 K C 1.863 178.516 176.600 0.088 0.000 1.049 98 K CA 1.097 57.430 56.287 0.075 0.000 0.933 98 K CB -0.718 31.825 32.500 0.071 0.000 0.717 98 K HN 0.127 nan 8.250 nan 0.000 0.442 99 F N 1.822 121.774 119.950 0.003 0.000 2.373 99 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 99 F C 2.001 177.802 175.800 0.003 0.000 1.080 99 F CA 0.789 58.790 58.000 0.003 0.000 1.417 99 F CB -0.169 38.832 39.000 0.002 0.000 1.070 99 F HN -0.021 nan 8.300 nan 0.000 0.546 100 A N -0.301 122.533 122.820 0.024 0.000 2.070 100 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 100 A C 2.219 179.737 177.584 -0.110 0.000 1.159 100 A CA 1.631 53.654 52.037 -0.024 0.000 0.656 100 A CB -0.861 18.157 19.000 0.030 0.000 0.800 100 A HN 0.562 nan 8.150 nan 0.000 0.453 101 E N 0.013 120.139 120.200 -0.124 0.000 2.085 101 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 101 E C 1.267 177.760 176.600 -0.179 0.000 0.994 101 E CA 1.551 57.881 56.400 -0.117 0.000 0.801 101 E CB -0.144 29.499 29.700 -0.095 0.000 0.743 101 E HN 0.573 nan 8.360 nan 0.000 0.453 102 D N -0.499 119.704 120.400 -0.329 0.000 2.123 102 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 102 D C 1.795 177.943 176.300 -0.254 0.000 0.992 102 D CA 1.432 55.213 54.000 -0.365 0.000 0.833 102 D CB -0.683 39.690 40.800 -0.711 0.000 0.954 102 D HN 0.366 nan 8.370 nan 0.000 0.455 103 G N 0.234 108.888 108.800 -0.243 0.000 2.422 103 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 103 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 103 G C 1.488 176.342 174.900 -0.077 0.000 1.146 103 G CA 0.635 45.665 45.100 -0.116 0.000 0.769 103 G HN 0.114 nan 8.290 nan 0.000 0.547 104 M N 0.335 119.891 119.600 -0.073 0.000 2.132 104 M HA 0.022 4.502 4.480 -0.001 0.000 0.263 104 M C 2.776 179.048 176.300 -0.047 0.000 1.065 104 M CA 0.705 55.980 55.300 -0.042 0.000 1.122 104 M CB -1.063 31.519 32.600 -0.030 0.000 1.365 104 M HN 0.110 nan 8.290 nan 0.000 0.411 105 V N 0.458 120.330 119.914 -0.069 0.000 2.343 105 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 105 V C 2.655 178.702 176.094 -0.079 0.000 1.051 105 V CA 2.120 64.379 62.300 -0.069 0.000 1.036 105 V CB -1.613 30.163 31.823 -0.080 0.000 0.654 105 V HN 0.566 nan 8.190 nan 0.000 0.451 106 G N 0.177 108.926 108.800 -0.084 0.000 2.418 106 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 106 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 106 G C 1.849 176.698 174.900 -0.085 0.000 1.158 106 G CA 1.314 46.366 45.100 -0.081 0.000 0.771 106 G HN 0.640 nan 8.290 nan 0.000 0.545 107 S N 0.455 116.112 115.700 -0.070 0.000 2.383 107 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 107 S C 2.400 176.950 174.600 -0.084 0.000 1.026 107 S CA 1.616 59.772 58.200 -0.074 0.000 0.981 107 S CB -0.500 62.681 63.200 -0.031 0.000 0.818 107 S HN 0.335 nan 8.310 nan 0.000 0.472 108 S N 1.955 117.614 115.700 -0.068 0.000 2.368 108 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 108 S C 2.072 176.546 174.600 -0.210 0.000 1.030 108 S CA 1.482 59.620 58.200 -0.104 0.000 0.999 108 S CB -1.291 61.869 63.200 -0.067 0.000 0.844 108 S HN 0.710 nan 8.310 nan 0.000 0.459 109 G N 0.761 109.460 108.800 -0.169 0.000 2.418 109 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 109 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 109 G C 1.187 175.981 174.900 -0.175 0.000 1.158 109 G CA 1.058 46.054 45.100 -0.174 0.000 0.771 109 G HN 0.527 nan 8.290 nan 0.000 0.545 110 D N 0.672 120.971 120.400 -0.169 0.000 2.277 110 D HA 0.108 4.748 4.640 -0.001 0.000 0.208 110 D C 2.701 178.855 176.300 -0.243 0.000 0.962 110 D CA 0.852 54.737 54.000 -0.192 0.000 0.865 110 D CB -0.118 40.567 40.800 -0.193 0.000 0.939 110 D HN 0.303 nan 8.370 nan 0.000 0.510 111 A N 0.794 123.480 122.820 -0.223 0.000 1.873 111 A HA -0.196 4.123 4.320 -0.001 0.000 0.215 111 A C 2.102 179.653 177.584 -0.055 0.000 1.186 111 A CA 1.180 53.152 52.037 -0.108 0.000 0.616 111 A CB -0.542 18.464 19.000 0.010 0.000 0.823 111 A HN 0.157 nan 8.150 nan 0.000 0.442 112 Q N -0.789 118.923 119.800 -0.146 0.000 2.167 112 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 112 Q C 2.081 177.973 176.000 -0.179 0.000 0.970 112 Q CA 1.442 57.152 55.803 -0.155 0.000 0.855 112 Q CB -0.146 28.443 28.738 -0.248 0.000 0.911 112 Q HN 0.872 nan 8.270 nan 0.000 0.438 113 E N 0.337 120.396 120.200 -0.235 0.000 2.051 113 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 113 E C 2.144 178.378 176.600 -0.611 0.000 0.991 113 E CA 1.359 57.517 56.400 -0.404 0.000 0.799 113 E CB -0.199 29.297 29.700 -0.340 0.000 0.748 113 E HN 0.422 nan 8.360 nan 0.000 0.449 114 c N 1.004 119.452 118.600 -0.254 0.000 2.432 114 c HA -0.123 4.447 4.570 -0.001 0.000 0.277 114 c C 2.695 176.857 174.090 0.120 0.000 1.249 114 c CA 1.588 57.951 56.329 0.056 0.000 1.725 114 c CB -0.934 41.813 42.510 0.395 0.000 2.028 114 c HN 0.593 nan 8.230 nan 0.000 0.477 115 E N 0.915 121.153 120.200 0.063 0.000 2.118 115 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 115 E C 2.062 178.691 176.600 0.048 0.000 0.992 115 E CA 1.794 58.223 56.400 0.047 0.000 0.804 115 E CB -0.466 29.230 29.700 -0.007 0.000 0.741 115 E HN 0.766 nan 8.360 nan 0.000 0.458 116 E N -1.190 118.965 120.200 -0.077 0.000 2.347 116 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 116 E C 1.409 177.998 176.600 -0.018 0.000 1.008 116 E CA 0.465 56.816 56.400 -0.082 0.000 0.852 116 E CB -0.132 29.468 29.700 -0.167 0.000 0.783 116 E HN 0.405 nan 8.360 nan 0.000 0.505 117 Y N -0.200 120.109 120.300 0.015 0.000 2.352 117 Y HA -0.055 4.494 4.550 -0.001 0.000 0.292 117 Y C 0.800 176.585 175.900 -0.191 0.000 1.136 117 Y CA 0.273 58.312 58.100 -0.102 0.000 1.227 117 Y CB -0.340 38.009 38.460 -0.184 0.000 0.991 117 Y HN -0.100 nan 8.280 nan 0.000 0.545 118 F N 1.055 121.046 119.950 0.068 0.000 2.399 118 F HA 0.217 4.743 4.527 -0.001 0.000 0.342 118 F C 0.734 176.536 175.800 0.003 0.000 1.106 118 F CA -0.891 57.098 58.000 -0.018 0.000 1.196 118 F CB 0.482 39.379 39.000 -0.172 0.000 1.163 118 F HN -0.317 nan 8.300 nan 0.000 0.547 119 K N 2.574 123.101 120.400 0.211 0.000 2.379 119 K HA 0.479 4.798 4.320 -0.001 0.000 0.284 119 K C 0.476 177.153 176.600 0.127 0.000 1.044 119 K CA 0.306 56.678 56.287 0.143 0.000 0.974 119 K CB 0.352 32.933 32.500 0.135 0.000 0.962 119 K HN 0.913 nan 8.250 nan 0.000 0.474 120 G N 0.967 109.817 108.800 0.083 0.000 2.549 120 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.404 120 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.404 120 G C 0.227 175.147 174.900 0.033 0.000 1.292 120 G CA -0.167 44.967 45.100 0.056 0.000 0.935 120 G HN 0.568 nan 8.290 nan 0.000 0.512 121 S N -1.153 114.554 115.700 0.011 0.000 2.539 121 S HA 0.475 4.944 4.470 -0.001 0.000 0.221 121 S C 0.523 175.099 174.600 -0.040 0.000 0.987 121 S CA 0.900 59.096 58.200 -0.008 0.000 0.929 121 S CB 0.283 63.481 63.200 -0.003 0.000 0.832 121 S HN 0.656 nan 8.310 nan 0.000 0.492 122 K N 2.240 122.600 120.400 -0.066 0.000 2.652 122 K HA 0.337 4.656 4.320 -0.001 0.000 0.249 122 K C -0.867 175.580 176.600 -0.254 0.000 0.986 122 K CA -0.139 56.069 56.287 -0.133 0.000 0.867 122 K CB 2.189 34.634 32.500 -0.092 0.000 1.201 122 K HN 0.353 nan 8.250 nan 0.000 0.450 123 S N 1.574 116.998 115.700 -0.460 0.000 2.693 123 S HA 0.415 4.885 4.470 -0.001 0.000 0.276 123 S C -1.824 172.231 174.600 -0.907 0.000 1.192 123 S CA -1.122 56.485 58.200 -0.988 0.000 0.994 123 S CB 1.111 63.410 63.200 -1.502 0.000 1.012 123 S HN 0.262 nan 8.310 nan 0.000 0.550 124 P HA 0.057 nan 4.420 nan 0.000 0.223 124 P C 0.126 177.226 177.300 -0.333 0.000 1.144 124 P CA 0.933 63.615 63.100 -0.695 0.000 0.783 124 P CB -0.278 30.884 31.700 -0.896 0.000 0.771 125 F N -4.387 115.318 119.950 -0.408 0.000 2.677 125 F HA 0.550 5.076 4.527 -0.002 0.000 0.388 125 F C 1.394 177.085 175.800 -0.181 0.000 1.400 125 F CA -0.730 57.127 58.000 -0.239 0.000 1.162 125 F CB -0.860 38.014 39.000 -0.209 0.000 1.135 125 F HN -0.346 nan 8.300 nan 0.000 0.516 126 S N 1.399 116.946 115.700 -0.256 0.000 2.374 126 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 126 S C 2.371 176.950 174.600 -0.036 0.000 1.037 126 S CA 2.023 60.119 58.200 -0.172 0.000 1.024 126 S CB -0.339 62.758 63.200 -0.173 0.000 0.861 126 S HN 0.669 nan 8.310 nan 0.000 0.456 127 A N 1.256 124.068 122.820 -0.015 0.000 1.908 127 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 127 A C 2.255 179.866 177.584 0.046 0.000 1.181 127 A CA 1.603 53.648 52.037 0.012 0.000 0.627 127 A CB -0.796 18.207 19.000 0.006 0.000 0.818 127 A HN 0.592 nan 8.150 nan 0.000 0.445 128 L N -0.524 120.746 121.223 0.078 0.000 2.093 128 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 128 L C 2.323 179.289 176.870 0.160 0.000 1.085 128 L CA 1.029 55.923 54.840 0.090 0.000 0.755 128 L CB -0.623 41.464 42.059 0.046 0.000 0.904 128 L HN 0.389 nan 8.230 nan 0.000 0.435 129 N N 0.504 119.328 118.700 0.206 0.000 2.120 129 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 129 N C 1.910 177.531 175.510 0.185 0.000 1.024 129 N CA 1.349 54.547 53.050 0.247 0.000 0.852 129 N CB -0.157 38.445 38.487 0.191 0.000 1.003 129 N HN 0.314 nan 8.380 nan 0.000 0.424 130 I N 1.110 121.751 120.570 0.119 0.000 2.226 130 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 130 I C 2.334 178.493 176.117 0.070 0.000 1.100 130 I CA 0.961 62.314 61.300 0.087 0.000 1.374 130 I CB -0.302 37.714 38.000 0.025 0.000 1.057 130 I HN 0.056 nan 8.210 nan 0.000 0.413 131 A N 0.517 123.379 122.820 0.070 0.000 1.858 131 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 131 A C 2.451 180.085 177.584 0.084 0.000 1.190 131 A CA 1.683 53.753 52.037 0.054 0.000 0.617 131 A CB -1.014 18.013 19.000 0.046 0.000 0.827 131 A HN 0.210 nan 8.150 nan 0.000 0.443 132 V N -0.098 119.897 119.914 0.135 0.000 2.332 132 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 132 V C 2.464 178.656 176.094 0.162 0.000 1.055 132 V CA 2.430 64.822 62.300 0.153 0.000 1.038 132 V CB -1.045 30.916 31.823 0.231 0.000 0.651 132 V HN 0.857 nan 8.190 nan 0.000 0.450 133 H N -0.263 118.835 119.070 0.048 0.000 2.293 133 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 133 H C 2.432 177.766 175.328 0.011 0.000 1.082 133 H CA 1.584 57.644 56.048 0.019 0.000 1.308 133 H CB 0.256 30.027 29.762 0.015 0.000 1.375 133 H HN 0.370 nan 8.280 nan 0.000 0.495 134 E N 0.727 120.910 120.200 -0.029 0.000 2.077 134 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 134 E C 2.593 179.184 176.600 -0.015 0.000 0.989 134 E CA 0.756 57.091 56.400 -0.108 0.000 0.800 134 E CB -0.128 29.507 29.700 -0.108 0.000 0.746 134 E HN 0.555 nan 8.360 nan 0.000 0.452 135 L N 0.699 121.933 121.223 0.019 0.000 2.093 135 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 135 L C 2.551 179.441 176.870 0.033 0.000 1.085 135 L CA 0.888 55.741 54.840 0.021 0.000 0.755 135 L CB -0.258 41.818 42.059 0.029 0.000 0.904 135 L HN -0.002 nan 8.230 nan 0.000 0.435 136 S N -0.466 115.270 115.700 0.059 0.000 2.368 136 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 136 S C 1.514 176.144 174.600 0.050 0.000 1.030 136 S CA 1.316 59.548 58.200 0.053 0.000 0.999 136 S CB -0.238 63.000 63.200 0.064 0.000 0.844 136 S HN 0.427 nan 8.310 nan 0.000 0.459 137 D N 0.883 121.327 120.400 0.074 0.000 2.178 137 D HA -0.017 4.623 4.640 -0.001 0.000 0.202 137 D C 1.970 178.283 176.300 0.023 0.000 0.974 137 D CA 0.512 54.544 54.000 0.054 0.000 0.841 137 D CB -0.370 40.465 40.800 0.058 0.000 0.953 137 D HN 0.168 nan 8.370 nan 0.000 0.478 138 V N 0.744 120.666 119.914 0.013 0.000 2.307 138 V HA -0.138 3.981 4.120 -0.001 0.000 0.245 138 V C 2.522 178.620 176.094 0.007 0.000 1.045 138 V CA 2.034 64.337 62.300 0.006 0.000 1.024 138 V CB -0.925 30.895 31.823 -0.004 0.000 0.651 138 V HN 0.250 nan 8.190 nan 0.000 0.449 139 G N -0.069 108.736 108.800 0.008 0.000 2.442 139 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.219 139 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.219 139 G C 1.641 176.543 174.900 0.003 0.000 1.141 139 G CA 1.146 46.249 45.100 0.006 0.000 0.763 139 G HN 0.473 nan 8.290 nan 0.000 0.554 140 R N 0.942 121.444 120.500 0.003 0.000 2.073 140 R HA 0.096 4.435 4.340 -0.001 0.000 0.234 140 R C 2.744 179.044 176.300 -0.000 0.000 1.134 140 R CA 1.915 58.013 56.100 -0.004 0.000 0.952 140 R CB -0.727 29.572 30.300 -0.002 0.000 0.850 140 R HN 0.218 nan 8.270 nan 0.000 0.433 141 A N 0.501 123.325 122.820 0.006 0.000 1.933 141 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 141 A C 2.265 179.855 177.584 0.009 0.000 1.175 141 A CA 1.548 53.590 52.037 0.009 0.000 0.628 141 A CB -0.557 18.451 19.000 0.014 0.000 0.814 141 A HN 0.413 nan 8.150 nan 0.000 0.444 142 I N -0.556 120.019 120.570 0.009 0.000 2.226 142 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 142 I C 2.294 178.416 176.117 0.008 0.000 1.100 142 I CA 1.041 62.347 61.300 0.009 0.000 1.374 142 I CB -0.272 37.733 38.000 0.007 0.000 1.057 142 I HN 0.144 nan 8.210 nan 0.000 0.413 143 V N 0.783 120.700 119.914 0.005 0.000 2.407 143 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 143 V C 2.429 178.526 176.094 0.005 0.000 1.055 143 V CA 1.697 64.000 62.300 0.005 0.000 1.049 143 V CB -0.777 31.045 31.823 -0.002 0.000 0.662 143 V HN 0.374 nan 8.190 nan 0.000 0.455 144 R N 0.181 120.683 120.500 0.003 0.000 2.241 144 R HA -0.142 4.198 4.340 -0.001 0.000 0.224 144 R C 1.928 178.233 176.300 0.008 0.000 1.101 144 R CA 1.395 57.497 56.100 0.003 0.000 0.995 144 R CB -0.452 29.848 30.300 0.001 0.000 0.870 144 R HN 0.641 nan 8.270 nan 0.000 0.463 145 N N 0.413 119.119 118.700 0.010 0.000 2.289 145 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 145 N C 1.232 176.750 175.510 0.012 0.000 1.016 145 N CA 0.729 53.785 53.050 0.011 0.000 0.872 145 N CB 0.034 38.529 38.487 0.012 0.000 0.973 145 N HN 0.161 nan 8.380 nan 0.000 0.433 146 L N 0.380 121.611 121.223 0.013 0.000 2.492 146 L HA 0.089 4.429 4.340 -0.001 0.000 0.223 146 L C 0.560 177.440 176.870 0.016 0.000 1.132 146 L CA 0.065 54.915 54.840 0.016 0.000 0.850 146 L CB -0.248 41.822 42.059 0.019 0.000 0.966 146 L HN 0.127 nan 8.230 nan 0.000 0.454 147 L N 0.000 121.231 121.223 0.014 0.000 2.949 147 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 147 L CA 0.000 54.848 54.840 0.014 0.000 0.813 147 L CB 0.000 42.065 42.059 0.011 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502