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 2vml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 K N 3.620 124.037 120.400 0.027 0.000 2.378 2 K HA 0.434 4.755 4.320 0.002 0.000 0.288 2 K C -0.621 175.982 176.600 0.006 0.000 1.057 2 K CA 0.450 56.746 56.287 0.015 0.000 0.971 2 K CB 0.572 33.085 32.500 0.021 0.000 0.975 2 K HN 0.673 nan 8.250 nan 0.000 0.475 3 T N -0.681 113.867 114.554 -0.010 0.000 2.838 3 T HA 0.191 4.542 4.350 0.002 0.000 0.292 3 T C 1.024 175.699 174.700 -0.042 0.000 1.113 3 T CA -0.967 61.117 62.100 -0.026 0.000 1.008 3 T CB 1.236 70.081 68.868 -0.038 0.000 1.259 3 T HN 0.136 nan 8.240 nan 0.000 0.520 4 V N 0.789 120.662 119.914 -0.069 0.000 2.392 4 V HA -0.085 4.036 4.120 0.002 0.000 0.249 4 V C 2.438 178.480 176.094 -0.087 0.000 1.059 4 V CA 1.839 64.089 62.300 -0.083 0.000 1.051 4 V CB -0.944 30.805 31.823 -0.124 0.000 0.658 4 V HN 0.760 nan 8.190 nan 0.000 0.455 5 I N 0.524 121.032 120.570 -0.104 0.000 2.333 5 I HA -0.177 3.994 4.170 0.002 0.000 0.246 5 I C 2.747 178.843 176.117 -0.036 0.000 1.106 5 I CA 1.798 63.050 61.300 -0.080 0.000 1.411 5 I CB -0.604 37.342 38.000 -0.090 0.000 1.082 5 I HN 0.492 nan 8.210 nan 0.000 0.420 6 T N -1.957 112.580 114.554 -0.029 0.000 2.867 6 T HA -0.155 4.196 4.350 0.002 0.000 0.268 6 T C 1.685 176.376 174.700 -0.015 0.000 1.057 6 T CA 1.076 63.166 62.100 -0.016 0.000 1.136 6 T CB -0.324 68.538 68.868 -0.010 0.000 0.874 6 T HN 0.329 nan 8.240 nan 0.000 0.466 7 E N 0.772 120.960 120.200 -0.019 0.000 2.031 7 E HA -0.119 4.232 4.350 0.002 0.000 0.193 7 E C 2.599 179.190 176.600 -0.014 0.000 0.994 7 E CA 1.788 58.179 56.400 -0.015 0.000 0.800 7 E CB -0.303 29.386 29.700 -0.018 0.000 0.752 7 E HN 0.607 nan 8.360 nan 0.000 0.447 8 V N -0.680 119.224 119.914 -0.018 0.000 2.515 8 V HA -0.203 3.918 4.120 0.002 0.000 0.250 8 V C 2.164 178.255 176.094 -0.005 0.000 1.058 8 V CA 1.333 63.627 62.300 -0.010 0.000 1.064 8 V CB -0.645 31.172 31.823 -0.011 0.000 0.675 8 V HN 0.174 nan 8.190 nan 0.000 0.461 9 I N 1.258 121.823 120.570 -0.008 0.000 2.202 9 I HA -0.142 4.029 4.170 0.002 0.000 0.242 9 I C 3.017 179.124 176.117 -0.016 0.000 1.091 9 I CA 1.621 62.915 61.300 -0.010 0.000 1.368 9 I CB -0.734 37.261 38.000 -0.009 0.000 1.058 9 I HN 0.380 nan 8.210 nan 0.000 0.410 10 A N -0.171 122.641 122.820 -0.014 0.000 1.917 10 A HA -0.256 4.065 4.320 0.002 0.000 0.219 10 A C 2.486 180.063 177.584 -0.012 0.000 1.182 10 A CA 2.386 54.415 52.037 -0.014 0.000 0.633 10 A CB -0.838 18.156 19.000 -0.010 0.000 0.819 10 A HN 0.376 nan 8.150 nan 0.000 0.448 11 S N -0.815 114.880 115.700 -0.009 0.000 2.343 11 S HA -0.055 4.416 4.470 0.002 0.000 0.219 11 S C 2.323 176.920 174.600 -0.005 0.000 1.033 11 S CA 1.476 59.673 58.200 -0.005 0.000 1.014 11 S CB -0.490 62.709 63.200 -0.001 0.000 0.915 11 S HN 0.830 nan 8.310 nan 0.000 0.435 12 A N 0.977 123.794 122.820 -0.005 0.000 1.908 12 A HA -0.180 4.141 4.320 0.002 0.000 0.218 12 A C 1.914 179.483 177.584 -0.026 0.000 1.181 12 A CA 2.196 54.228 52.037 -0.007 0.000 0.627 12 A CB -0.993 18.005 19.000 -0.004 0.000 0.818 12 A HN 0.556 nan 8.150 nan 0.000 0.445 13 D N -0.122 120.257 120.400 -0.035 0.000 2.144 13 D HA -0.134 4.507 4.640 0.002 0.000 0.200 13 D C 2.332 178.613 176.300 -0.033 0.000 0.978 13 D CA 1.815 55.787 54.000 -0.046 0.000 0.833 13 D CB -0.127 40.647 40.800 -0.044 0.000 0.961 13 D HN 0.487 nan 8.370 nan 0.000 0.470 14 S N -0.713 114.974 115.700 -0.021 0.000 2.442 14 S HA -0.180 4.291 4.470 0.002 0.000 0.236 14 S C 1.615 176.208 174.600 -0.012 0.000 1.007 14 S CA 0.832 59.023 58.200 -0.015 0.000 0.965 14 S CB -0.382 62.812 63.200 -0.010 0.000 0.773 14 S HN 0.372 nan 8.310 nan 0.000 0.504 15 Q N 0.446 120.240 119.800 -0.010 0.000 2.247 15 Q HA 0.376 4.717 4.340 0.002 0.000 0.204 15 Q C 0.904 176.900 176.000 -0.006 0.000 0.872 15 Q CA 0.109 55.910 55.803 -0.004 0.000 0.951 15 Q CB 0.464 29.205 28.738 0.005 0.000 1.099 15 Q HN 0.710 nan 8.270 nan 0.000 0.501 16 G N 2.041 110.828 108.800 -0.023 0.000 2.246 16 G HA2 -0.321 3.640 3.960 0.002 0.000 0.273 16 G HA3 -0.321 3.640 3.960 0.002 0.000 0.273 16 G C -0.198 174.678 174.900 -0.039 0.000 1.055 16 G CA 0.342 45.421 45.100 -0.035 0.000 0.851 16 G HN 0.241 nan 8.290 nan 0.000 0.500 17 R N -1.273 119.198 120.500 -0.047 0.000 2.686 17 R HA 0.637 4.978 4.340 0.002 0.000 0.286 17 R C -0.008 176.269 176.300 -0.039 0.000 0.969 17 R CA -0.994 55.110 56.100 0.006 0.000 0.898 17 R CB 0.850 31.169 30.300 0.032 0.000 1.183 17 R HN 0.030 nan 8.270 nan 0.000 0.456 18 F N 3.112 123.065 119.950 0.006 0.000 2.563 18 F HA 0.083 4.611 4.527 0.002 0.000 0.363 18 F C 0.694 176.499 175.800 0.009 0.000 1.123 18 F CA 0.123 58.128 58.000 0.008 0.000 1.307 18 F CB 0.474 39.479 39.000 0.008 0.000 1.115 18 F HN 0.259 nan 8.300 nan 0.000 0.592 19 L N 3.942 125.271 121.223 0.176 0.000 2.540 19 L HA -0.026 4.315 4.340 0.002 0.000 0.276 19 L C 0.131 177.077 176.870 0.126 0.000 1.212 19 L CA 0.039 54.950 54.840 0.118 0.000 0.893 19 L CB -0.144 41.972 42.059 0.096 0.000 1.138 19 L HN 0.736 nan 8.230 nan 0.000 0.491 20 N N 1.054 119.805 118.700 0.085 0.000 3.002 20 N HA 0.154 4.895 4.740 0.002 0.000 0.331 20 N C 0.346 175.886 175.510 0.049 0.000 1.384 20 N CA -0.868 52.221 53.050 0.065 0.000 0.780 20 N CB 0.143 38.664 38.487 0.057 0.000 1.492 20 N HN 0.383 nan 8.380 nan 0.000 0.608 21 N N -1.132 117.591 118.700 0.037 0.000 2.205 21 N HA -0.152 4.589 4.740 0.002 0.000 0.186 21 N C 0.495 176.024 175.510 0.031 0.000 1.015 21 N CA 1.661 54.730 53.050 0.033 0.000 0.862 21 N CB -0.152 38.349 38.487 0.024 0.000 0.986 21 N HN 0.626 nan 8.380 nan 0.000 0.429 22 T N 0.841 115.412 114.554 0.028 0.000 2.635 22 T HA -0.151 4.200 4.350 0.002 0.000 0.267 22 T C 1.498 176.212 174.700 0.023 0.000 1.040 22 T CA 1.460 63.574 62.100 0.023 0.000 1.156 22 T CB -0.273 68.608 68.868 0.021 0.000 0.863 22 T HN 0.328 nan 8.240 nan 0.000 0.430 23 E N 0.696 120.913 120.200 0.028 0.000 2.158 23 E HA 0.131 4.482 4.350 0.002 0.000 0.191 23 E C 2.211 178.830 176.600 0.032 0.000 0.982 23 E CA 0.359 56.774 56.400 0.025 0.000 0.823 23 E CB -0.357 29.361 29.700 0.029 0.000 0.766 23 E HN 0.390 nan 8.360 nan 0.000 0.468 24 L N 0.492 121.743 121.223 0.046 0.000 2.093 24 L HA -0.203 4.138 4.340 0.002 0.000 0.208 24 L C 2.322 179.229 176.870 0.062 0.000 1.085 24 L CA 1.284 56.162 54.840 0.064 0.000 0.755 24 L CB -0.503 41.596 42.059 0.067 0.000 0.904 24 L HN 0.198 nan 8.230 nan 0.000 0.435 25 Q N 0.001 119.828 119.800 0.044 0.000 2.084 25 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 25 Q C 2.466 178.482 176.000 0.026 0.000 0.978 25 Q CA 1.684 57.509 55.803 0.038 0.000 0.844 25 Q CB -0.280 28.474 28.738 0.027 0.000 0.898 25 Q HN 0.554 nan 8.270 nan 0.000 0.426 26 A N 1.290 124.116 122.820 0.011 0.000 1.865 26 A HA -0.193 4.128 4.320 0.002 0.000 0.217 26 A C 2.349 179.907 177.584 -0.044 0.000 1.191 26 A CA 1.793 53.822 52.037 -0.013 0.000 0.623 26 A CB -1.037 17.953 19.000 -0.016 0.000 0.826 26 A HN 0.418 nan 8.150 nan 0.000 0.444 27 A N 0.171 122.966 122.820 -0.042 0.000 1.908 27 A HA -0.271 4.050 4.320 0.002 0.000 0.218 27 A C 1.945 179.470 177.584 -0.099 0.000 1.181 27 A CA 2.315 54.276 52.037 -0.128 0.000 0.627 27 A CB -0.919 18.077 19.000 -0.006 0.000 0.818 27 A HN 0.679 nan 8.150 nan 0.000 0.445 28 N N -0.105 118.656 118.700 0.101 0.000 2.149 28 N HA -0.092 4.649 4.740 0.002 0.000 0.188 28 N C 1.700 177.265 175.510 0.091 0.000 1.019 28 N CA 1.976 55.136 53.050 0.184 0.000 0.857 28 N CB -0.555 38.011 38.487 0.133 0.000 0.997 28 N HN 0.330 nan 8.380 nan 0.000 0.426 29 G N 0.542 109.351 108.800 0.014 0.000 2.422 29 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 29 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 29 G C 1.627 176.505 174.900 -0.037 0.000 1.146 29 G CA 0.459 45.556 45.100 -0.004 0.000 0.769 29 G HN 0.236 nan 8.290 nan 0.000 0.547 30 R N -0.180 120.237 120.500 -0.138 0.000 2.073 30 R HA -0.064 4.277 4.340 0.002 0.000 0.234 30 R C 2.293 178.498 176.300 -0.158 0.000 1.134 30 R CA 1.307 57.271 56.100 -0.226 0.000 0.952 30 R CB -0.639 29.383 30.300 -0.463 0.000 0.850 30 R HN 0.366 nan 8.270 nan 0.000 0.433 31 F N 0.916 120.875 119.950 0.015 0.000 2.206 31 F HA -0.056 4.472 4.527 0.001 0.000 0.298 31 F C 2.659 178.467 175.800 0.013 0.000 1.090 31 F CA 1.103 59.111 58.000 0.013 0.000 1.323 31 F CB -0.743 38.264 39.000 0.010 0.000 1.028 31 F HN 0.128 nan 8.300 nan 0.000 0.492 32 Q N -0.048 119.864 119.800 0.188 0.000 2.224 32 Q HA -0.169 4.172 4.340 0.002 0.000 0.203 32 Q C 2.160 178.207 176.000 0.078 0.000 0.970 32 Q CA 1.133 57.003 55.803 0.111 0.000 0.865 32 Q CB 0.003 28.791 28.738 0.082 0.000 0.922 32 Q HN 0.057 nan 8.270 nan 0.000 0.445 33 R N -0.575 119.963 120.500 0.063 0.000 2.240 33 R HA 0.152 4.493 4.340 0.002 0.000 0.203 33 R C 1.670 178.005 176.300 0.059 0.000 1.011 33 R CA 0.990 57.119 56.100 0.048 0.000 1.007 33 R CB -0.379 29.939 30.300 0.030 0.000 0.911 33 R HN 0.294 nan 8.270 nan 0.000 0.468 34 A N -0.629 122.237 122.820 0.077 0.000 1.940 34 A HA -0.173 4.148 4.320 0.002 0.000 0.219 34 A C 2.003 179.626 177.584 0.065 0.000 1.176 34 A CA 2.147 54.232 52.037 0.080 0.000 0.631 34 A CB -0.927 18.149 19.000 0.127 0.000 0.814 34 A HN 0.413 nan 8.150 nan 0.000 0.446 35 T N 0.246 114.836 114.554 0.060 0.000 2.674 35 T HA -0.014 4.337 4.350 0.002 0.000 0.265 35 T C 2.273 176.997 174.700 0.040 0.000 1.039 35 T CA 1.671 63.798 62.100 0.045 0.000 1.150 35 T CB -0.524 68.367 68.868 0.039 0.000 0.864 35 T HN 0.619 nan 8.240 nan 0.000 0.427 36 A N 1.486 124.331 122.820 0.042 0.000 1.908 36 A HA -0.118 4.203 4.320 0.002 0.000 0.218 36 A C 2.617 180.230 177.584 0.048 0.000 1.181 36 A CA 2.071 54.133 52.037 0.040 0.000 0.627 36 A CB -0.934 18.090 19.000 0.039 0.000 0.818 36 A HN 0.448 nan 8.150 nan 0.000 0.445 37 S N -0.414 115.320 115.700 0.057 0.000 2.368 37 S HA -0.136 4.335 4.470 0.002 0.000 0.225 37 S C 1.986 176.613 174.600 0.045 0.000 1.030 37 S CA 1.775 60.015 58.200 0.066 0.000 0.999 37 S CB -0.379 62.865 63.200 0.073 0.000 0.844 37 S HN 0.580 nan 8.310 nan 0.000 0.459 38 M N 0.824 120.446 119.600 0.038 0.000 2.254 38 M HA -0.053 4.428 4.480 0.002 0.000 0.265 38 M C 2.323 178.637 176.300 0.023 0.000 1.066 38 M CA 1.040 56.356 55.300 0.027 0.000 1.123 38 M CB -0.314 32.303 32.600 0.028 0.000 1.388 38 M HN 0.350 nan 8.290 nan 0.000 0.425 39 E N 0.849 121.064 120.200 0.026 0.000 2.077 39 E HA -0.179 4.172 4.350 0.002 0.000 0.193 39 E C 1.965 178.579 176.600 0.023 0.000 0.989 39 E CA 1.337 57.750 56.400 0.022 0.000 0.800 39 E CB 0.070 29.784 29.700 0.023 0.000 0.746 39 E HN 0.457 nan 8.360 nan 0.000 0.452 40 A N 1.238 124.077 122.820 0.032 0.000 1.877 40 A HA -0.117 4.204 4.320 0.002 0.000 0.216 40 A C 2.424 180.022 177.584 0.024 0.000 1.186 40 A CA 1.876 53.935 52.037 0.036 0.000 0.620 40 A CB -0.912 18.123 19.000 0.059 0.000 0.822 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 A N -0.372 122.458 122.820 0.016 0.000 1.883 41 A HA -0.194 4.127 4.320 0.002 0.000 0.217 41 A C 2.236 179.818 177.584 -0.004 0.000 1.186 41 A CA 1.610 53.646 52.037 -0.002 0.000 0.624 41 A CB -0.565 18.431 19.000 -0.007 0.000 0.822 41 A HN 0.529 nan 8.150 nan 0.000 0.444 42 R N -0.756 119.746 120.500 0.003 0.000 2.113 42 R HA -0.226 4.115 4.340 0.002 0.000 0.244 42 R C 2.442 178.742 176.300 0.001 0.000 1.142 42 R CA 1.585 57.686 56.100 0.002 0.000 0.953 42 R CB -0.493 29.811 30.300 0.006 0.000 0.860 42 R HN 0.554 nan 8.270 nan 0.000 0.438 43 A N 0.415 123.238 122.820 0.005 0.000 1.929 43 A HA -0.094 4.227 4.320 0.002 0.000 0.216 43 A C 2.011 179.597 177.584 0.003 0.000 1.176 43 A CA 0.949 52.989 52.037 0.005 0.000 0.628 43 A CB -0.216 18.790 19.000 0.010 0.000 0.816 43 A HN 0.104 nan 8.150 nan 0.000 0.444 44 L N -0.269 120.956 121.223 0.003 0.000 2.093 44 L HA -0.078 4.263 4.340 0.002 0.000 0.208 44 L C 2.650 179.512 176.870 -0.014 0.000 1.085 44 L CA 2.192 57.032 54.840 -0.000 0.000 0.755 44 L CB -1.041 41.019 42.059 0.002 0.000 0.904 44 L HN 0.335 nan 8.230 nan 0.000 0.435 45 T N -1.302 113.239 114.554 -0.021 0.000 2.737 45 T HA -0.157 4.194 4.350 0.002 0.000 0.265 45 T C 2.039 176.728 174.700 -0.018 0.000 1.038 45 T CA 1.577 63.659 62.100 -0.029 0.000 1.144 45 T CB -0.296 68.555 68.868 -0.028 0.000 0.866 45 T HN 0.517 nan 8.240 nan 0.000 0.434 46 S N 1.815 117.509 115.700 -0.010 0.000 2.453 46 S HA 0.001 4.472 4.470 0.002 0.000 0.231 46 S C 1.580 176.177 174.600 -0.005 0.000 1.005 46 S CA 0.516 58.712 58.200 -0.007 0.000 0.949 46 S CB -0.270 62.928 63.200 -0.003 0.000 0.774 46 S HN 0.346 nan 8.310 nan 0.000 0.510 47 N N 1.375 120.074 118.700 -0.003 0.000 2.268 47 N HA 0.372 5.113 4.740 0.002 0.000 0.204 47 N C 1.478 176.989 175.510 0.002 0.000 1.124 47 N CA 0.677 53.728 53.050 0.001 0.000 0.838 47 N CB 0.288 38.778 38.487 0.004 0.000 0.994 47 N HN 0.561 nan 8.380 nan 0.000 0.489 48 A N 1.353 124.170 122.820 -0.005 0.000 1.883 48 A HA -0.184 4.137 4.320 0.002 0.000 0.217 48 A C 1.786 179.368 177.584 -0.002 0.000 1.186 48 A CA 1.500 53.533 52.037 -0.006 0.000 0.624 48 A CB -0.230 18.758 19.000 -0.020 0.000 0.822 48 A HN 0.073 nan 8.150 nan 0.000 0.444 49 D N -0.084 120.313 120.400 -0.005 0.000 2.104 49 D HA -0.142 4.499 4.640 0.002 0.000 0.194 49 D C 2.513 178.812 176.300 -0.001 0.000 0.994 49 D CA 2.043 56.040 54.000 -0.006 0.000 0.830 49 D CB -0.435 40.361 40.800 -0.007 0.000 0.959 49 D HN 0.589 nan 8.370 nan 0.000 0.452 50 S N -0.084 115.618 115.700 0.004 0.000 2.406 50 S HA -0.032 4.439 4.470 0.002 0.000 0.228 50 S C 2.249 176.864 174.600 0.025 0.000 1.020 50 S CA 0.293 58.499 58.200 0.011 0.000 0.965 50 S CB -0.520 62.688 63.200 0.013 0.000 0.798 50 S HN 0.203 nan 8.310 nan 0.000 0.488 51 L N 1.026 122.265 121.223 0.027 0.000 2.017 51 L HA -0.060 4.281 4.340 0.002 0.000 0.208 51 L C 2.770 179.664 176.870 0.040 0.000 1.073 51 L CA 1.197 56.065 54.840 0.046 0.000 0.745 51 L CB -0.705 41.377 42.059 0.037 0.000 0.894 51 L HN 0.245 nan 8.230 nan 0.000 0.432 52 V N -0.071 119.852 119.914 0.016 0.000 2.261 52 V HA -0.306 3.815 4.120 0.002 0.000 0.246 52 V C 2.481 178.554 176.094 -0.035 0.000 1.047 52 V CA 1.830 64.128 62.300 -0.004 0.000 1.015 52 V CB -0.549 31.270 31.823 -0.007 0.000 0.642 52 V HN 0.414 nan 8.190 nan 0.000 0.446 53 K N 0.249 120.632 120.400 -0.028 0.000 2.032 53 K HA -0.154 4.167 4.320 0.002 0.000 0.209 53 K C 2.238 178.792 176.600 -0.076 0.000 1.048 53 K CA 1.664 57.925 56.287 -0.044 0.000 0.927 53 K CB -0.737 31.749 32.500 -0.022 0.000 0.712 53 K HN 0.561 nan 8.250 nan 0.000 0.441 54 G N 0.859 109.630 108.800 -0.050 0.000 2.422 54 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 54 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 54 G C 1.596 176.290 174.900 -0.343 0.000 1.140 54 G CA 0.862 45.902 45.100 -0.101 0.000 0.775 54 G HN 0.353 nan 8.290 nan 0.000 0.545 55 A N 0.284 122.994 122.820 -0.183 0.000 1.873 55 A HA 0.095 4.416 4.320 0.002 0.000 0.215 55 A C 2.595 179.993 177.584 -0.310 0.000 1.186 55 A CA 1.720 53.630 52.037 -0.211 0.000 0.616 55 A CB -0.691 18.284 19.000 -0.042 0.000 0.823 55 A HN 0.225 nan 8.150 nan 0.000 0.442 56 V N 0.059 119.797 119.914 -0.293 0.000 2.287 56 V HA -0.344 3.777 4.120 0.002 0.000 0.248 56 V C 2.666 178.379 176.094 -0.635 0.000 1.053 56 V CA 2.367 64.392 62.300 -0.457 0.000 1.027 56 V CB -0.928 30.709 31.823 -0.310 0.000 0.646 56 V HN 0.638 nan 8.190 nan 0.000 0.447 57 Q N -0.678 118.899 119.800 -0.371 0.000 2.170 57 Q HA -0.259 4.082 4.340 0.002 0.000 0.203 57 Q C 2.320 178.150 176.000 -0.283 0.000 0.976 57 Q CA 1.695 57.356 55.803 -0.236 0.000 0.858 57 Q CB -0.133 28.522 28.738 -0.139 0.000 0.907 57 Q HN 0.636 nan 8.270 nan 0.000 0.433 58 E N 0.216 120.171 120.200 -0.409 0.000 2.150 58 E HA -0.120 4.231 4.350 0.002 0.000 0.193 58 E C 1.740 178.175 176.600 -0.275 0.000 0.985 58 E CA 0.760 56.938 56.400 -0.371 0.000 0.814 58 E CB -0.034 29.319 29.700 -0.578 0.000 0.752 58 E HN 0.101 nan 8.360 nan 0.000 0.466 59 V N 0.387 120.102 119.914 -0.331 0.000 2.295 59 V HA -0.267 3.854 4.120 0.002 0.000 0.246 59 V C 1.948 177.950 176.094 -0.153 0.000 1.049 59 V CA 2.012 64.171 62.300 -0.234 0.000 1.024 59 V CB -0.782 30.785 31.823 -0.428 0.000 0.648 59 V HN 0.312 nan 8.190 nan 0.000 0.447 60 Y N 0.386 120.586 120.300 -0.166 0.000 2.293 60 Y HA -0.118 4.433 4.550 0.001 0.000 0.291 60 Y C 2.434 178.237 175.900 -0.162 0.000 1.137 60 Y CA 0.975 58.969 58.100 -0.177 0.000 1.202 60 Y CB -1.226 37.133 38.460 -0.168 0.000 0.990 60 Y HN 0.328 nan 8.280 nan 0.000 0.537 61 N N 0.792 119.473 118.700 -0.032 0.000 2.069 61 N HA -0.207 4.534 4.740 0.002 0.000 0.191 61 N C 1.812 177.236 175.510 -0.143 0.000 1.031 61 N CA 1.625 54.627 53.050 -0.079 0.000 0.852 61 N CB -0.097 38.329 38.487 -0.102 0.000 1.018 61 N HN 0.121 nan 8.380 nan 0.000 0.423 62 K N -1.025 119.215 120.400 -0.266 0.000 2.116 62 K HA 0.094 4.415 4.320 0.002 0.000 0.203 62 K C -0.368 175.828 176.600 -0.673 0.000 1.052 62 K CA 0.940 56.910 56.287 -0.529 0.000 0.952 62 K CB -0.008 32.022 32.500 -0.783 0.000 0.729 62 K HN 0.174 nan 8.250 nan 0.000 0.446 63 F N 0.338 120.223 119.950 -0.108 0.000 2.523 63 F HA 0.355 4.883 4.527 0.002 0.000 0.322 63 F C -2.067 173.446 175.800 -0.478 0.000 1.361 63 F CA -2.534 55.285 58.000 -0.300 0.000 1.151 63 F CB 1.473 40.239 39.000 -0.391 0.000 1.391 63 F HN -0.044 nan 8.300 nan 0.000 0.566 64 P HA -0.220 nan 4.420 nan 0.000 0.218 64 P C 1.625 178.876 177.300 -0.082 0.000 1.148 64 P CA 1.499 64.561 63.100 -0.063 0.000 0.822 64 P CB -0.241 31.470 31.700 0.019 0.000 0.784 65 Y N -1.108 119.240 120.300 0.080 0.000 2.384 65 Y HA -0.125 4.427 4.550 0.002 0.000 0.289 65 Y C 1.945 177.861 175.900 0.027 0.000 1.152 65 Y CA 0.583 58.714 58.100 0.052 0.000 1.258 65 Y CB -2.026 36.477 38.460 0.072 0.000 0.979 65 Y HN -0.142 nan 8.280 nan 0.000 0.549 66 L N 0.782 121.784 121.223 -0.369 0.000 2.131 66 L HA -0.161 4.180 4.340 0.002 0.000 0.210 66 L C 2.392 179.169 176.870 -0.155 0.000 1.092 66 L CA 1.963 56.659 54.840 -0.240 0.000 0.759 66 L CB -0.811 41.024 42.059 -0.373 0.000 0.903 66 L HN 0.539 nan 8.230 nan 0.000 0.435 67 T N -4.067 110.374 114.554 -0.189 0.000 3.129 67 T HA 0.051 4.402 4.350 0.002 0.000 0.251 67 T C 0.887 175.617 174.700 0.051 0.000 1.117 67 T CA -0.230 61.765 62.100 -0.174 0.000 1.034 67 T CB 0.026 68.691 68.868 -0.339 0.000 0.968 67 T HN 0.063 nan 8.240 nan 0.000 0.526 68 Q N 2.260 122.066 119.800 0.010 0.000 2.299 68 Q HA 0.337 4.678 4.340 0.002 0.000 0.246 68 Q C -2.573 173.252 176.000 -0.292 0.000 0.935 68 Q CA -2.585 53.184 55.803 -0.057 0.000 0.887 68 Q CB 0.686 29.408 28.738 -0.027 0.000 1.223 68 Q HN 0.196 nan 8.270 nan 0.000 0.439 69 P HA -0.073 nan 4.420 nan 0.000 0.263 69 P C 0.630 177.647 177.300 -0.472 0.000 1.175 69 P CA 1.346 63.782 63.100 -1.106 0.000 0.761 69 P CB 0.283 31.570 31.700 -0.688 0.000 0.794 70 G N 0.811 109.401 108.800 -0.349 0.000 2.225 70 G HA2 -0.206 3.755 3.960 0.002 0.000 0.254 70 G HA3 -0.206 3.755 3.960 0.002 0.000 0.254 70 G C 0.207 175.099 174.900 -0.014 0.000 0.988 70 G CA -0.208 44.828 45.100 -0.107 0.000 0.625 70 G HN 0.539 nan 8.290 nan 0.000 0.527 71 Q N -0.642 119.156 119.800 -0.005 0.000 2.180 71 Q HA 0.641 4.982 4.340 0.002 0.000 0.241 71 Q C 1.586 177.636 176.000 0.083 0.000 0.970 71 Q CA -0.708 55.136 55.803 0.069 0.000 0.919 71 Q CB 0.678 29.464 28.738 0.080 0.000 1.222 71 Q HN 0.358 nan 8.270 nan 0.000 0.482 72 M N 0.126 119.768 119.600 0.069 0.000 2.618 72 M HA 0.084 4.565 4.480 0.002 0.000 0.240 72 M C 1.051 177.290 176.300 -0.102 0.000 1.123 72 M CA 0.484 55.803 55.300 0.032 0.000 1.060 72 M CB 0.232 32.916 32.600 0.139 0.000 1.535 72 M HN 0.688 nan 8.290 nan 0.000 0.507 73 G N -1.044 107.675 108.800 -0.135 0.000 3.393 73 G HA2 0.017 3.978 3.960 0.002 0.000 0.255 73 G HA3 0.017 3.978 3.960 0.002 0.000 0.255 73 G C -0.536 174.239 174.900 -0.208 0.000 1.097 73 G CA -0.198 44.792 45.100 -0.183 0.000 0.780 73 G HN 0.307 nan 8.290 nan 0.000 0.540 74 Y N 1.543 121.734 120.300 -0.182 0.000 2.328 74 Y HA 0.500 5.051 4.550 0.002 0.000 0.337 74 Y C 0.553 176.393 175.900 -0.099 0.000 1.008 74 Y CA 0.145 58.155 58.100 -0.152 0.000 1.129 74 Y CB 1.230 39.632 38.460 -0.097 0.000 1.185 74 Y HN 0.473 nan 8.280 nan 0.000 0.476 75 G N 4.837 113.239 108.800 -0.664 0.000 2.663 75 G HA2 -0.217 3.744 3.960 0.002 0.000 0.686 75 G HA3 -0.217 3.744 3.960 0.002 0.000 0.686 75 G C -0.106 174.652 174.900 -0.238 0.000 1.246 75 G CA -0.352 44.475 45.100 -0.455 0.000 0.795 75 G HN 0.579 nan 8.290 nan 0.000 0.627 76 D N 0.114 120.407 120.400 -0.179 0.000 2.149 76 D HA -0.084 4.557 4.640 0.002 0.000 0.198 76 D C 2.602 178.865 176.300 -0.062 0.000 0.990 76 D CA 2.129 56.064 54.000 -0.107 0.000 0.839 76 D CB -0.155 40.595 40.800 -0.083 0.000 0.948 76 D HN 0.504 nan 8.370 nan 0.000 0.460 77 T N 0.985 115.512 114.554 -0.045 0.000 2.770 77 T HA -0.083 4.268 4.350 0.002 0.000 0.263 77 T C 1.677 176.377 174.700 -0.000 0.000 1.039 77 T CA 0.755 62.847 62.100 -0.013 0.000 1.142 77 T CB -0.136 68.735 68.868 0.005 0.000 0.868 77 T HN 0.069 nan 8.240 nan 0.000 0.435 78 N N 1.580 120.279 118.700 -0.003 0.000 2.069 78 N HA -0.093 4.648 4.740 0.002 0.000 0.191 78 N C 2.071 177.587 175.510 0.010 0.000 1.031 78 N CA 1.236 54.293 53.050 0.012 0.000 0.852 78 N CB -0.331 38.159 38.487 0.005 0.000 1.018 78 N HN 0.544 nan 8.380 nan 0.000 0.423 79 Q N 0.121 119.917 119.800 -0.007 0.000 2.167 79 Q HA 0.063 4.404 4.340 0.002 0.000 0.202 79 Q C 2.052 178.062 176.000 0.018 0.000 0.970 79 Q CA 1.200 57.026 55.803 0.039 0.000 0.855 79 Q CB -0.093 28.651 28.738 0.009 0.000 0.911 79 Q HN 0.379 nan 8.270 nan 0.000 0.438 80 A N 1.784 124.601 122.820 -0.004 0.000 1.898 80 A HA -0.192 4.129 4.320 0.002 0.000 0.216 80 A C 1.951 179.531 177.584 -0.007 0.000 1.181 80 A CA 1.359 53.391 52.037 -0.009 0.000 0.620 80 A CB -0.267 18.726 19.000 -0.012 0.000 0.819 80 A HN 0.158 nan 8.150 nan 0.000 0.442 81 K N -0.997 119.407 120.400 0.007 0.000 2.147 81 K HA -0.153 4.168 4.320 0.002 0.000 0.205 81 K C 2.101 178.723 176.600 0.036 0.000 1.049 81 K CA 1.169 57.468 56.287 0.020 0.000 0.936 81 K CB -0.530 31.996 32.500 0.043 0.000 0.722 81 K HN 0.578 nan 8.250 nan 0.000 0.446 82 C N 0.742 120.058 119.300 0.026 0.000 2.413 82 C HA -0.129 4.332 4.460 0.002 0.000 0.277 82 C C 2.873 177.855 174.990 -0.012 0.000 1.228 82 C CA 1.348 60.366 59.018 -0.000 0.000 1.731 82 C CB -0.818 26.877 27.740 -0.075 0.000 2.042 82 C HN 0.562 nan 8.230 nan 0.000 0.468 83 A N 0.165 122.966 122.820 -0.032 0.000 1.902 83 A HA -0.180 4.141 4.320 0.002 0.000 0.217 83 A C 2.361 179.914 177.584 -0.052 0.000 1.181 83 A CA 1.742 53.755 52.037 -0.040 0.000 0.623 83 A CB -0.790 18.189 19.000 -0.035 0.000 0.818 83 A HN 0.733 nan 8.150 nan 0.000 0.443 84 R N -0.227 120.223 120.500 -0.083 0.000 2.080 84 R HA -0.202 4.139 4.340 0.002 0.000 0.236 84 R C 1.476 177.556 176.300 -0.368 0.000 1.137 84 R CA 2.148 58.121 56.100 -0.211 0.000 0.943 84 R CB -0.486 29.703 30.300 -0.186 0.000 0.846 84 R HN 0.439 nan 8.270 nan 0.000 0.431 85 D N 0.416 120.736 120.400 -0.133 0.000 2.097 85 D HA -0.144 4.497 4.640 0.002 0.000 0.195 85 D C 1.967 178.455 176.300 0.314 0.000 0.989 85 D CA 1.368 55.429 54.000 0.102 0.000 0.827 85 D CB -0.213 40.835 40.800 0.414 0.000 0.966 85 D HN 0.340 nan 8.370 nan 0.000 0.456 86 I N 0.282 120.994 120.570 0.238 0.000 2.286 86 I HA -0.241 3.930 4.170 0.002 0.000 0.248 86 I C 2.465 178.695 176.117 0.189 0.000 1.115 86 I CA 0.728 62.166 61.300 0.230 0.000 1.392 86 I CB -0.188 37.859 38.000 0.079 0.000 1.065 86 I HN -0.056 nan 8.210 nan 0.000 0.418 87 S N 0.044 115.788 115.700 0.074 0.000 2.359 87 S HA -0.239 4.232 4.470 0.002 0.000 0.224 87 S C 2.149 176.820 174.600 0.117 0.000 1.035 87 S CA 1.426 59.651 58.200 0.042 0.000 1.018 87 S CB -0.315 62.867 63.200 -0.030 0.000 0.876 87 S HN 0.415 nan 8.310 nan 0.000 0.448 88 H N -0.078 119.070 119.070 0.130 0.000 2.265 88 H HA -0.129 4.428 4.556 0.001 0.000 0.293 88 H C 1.992 177.446 175.328 0.209 0.000 1.089 88 H CA 2.143 58.291 56.048 0.167 0.000 1.244 88 H CB -1.209 28.658 29.762 0.175 0.000 1.355 88 H HN 0.556 nan 8.280 nan 0.000 0.485 89 Y N -0.124 120.354 120.300 0.297 0.000 2.128 89 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 89 Y C 2.738 178.717 175.900 0.131 0.000 1.154 89 Y CA 1.133 59.362 58.100 0.215 0.000 1.149 89 Y CB -0.517 38.050 38.460 0.179 0.000 0.976 89 Y HN 0.080 nan 8.280 nan 0.000 0.505 90 L N 0.180 121.541 121.223 0.231 0.000 2.046 90 L HA -0.178 4.163 4.340 0.002 0.000 0.208 90 L C 2.504 179.322 176.870 -0.086 0.000 1.077 90 L CA 1.656 56.545 54.840 0.081 0.000 0.747 90 L CB -0.627 41.464 42.059 0.053 0.000 0.896 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 R N -1.576 118.801 120.500 -0.205 0.000 2.083 91 R HA -0.202 4.139 4.340 0.002 0.000 0.237 91 R C 2.215 177.907 176.300 -1.013 0.000 1.137 91 R CA 2.031 57.749 56.100 -0.637 0.000 0.951 91 R CB -0.406 29.475 30.300 -0.699 0.000 0.851 91 R HN 0.323 nan 8.270 nan 0.000 0.434 92 F N 0.182 119.851 119.950 -0.469 0.000 2.407 92 F HA -0.030 4.498 4.527 0.002 0.000 0.299 92 F C 1.936 177.632 175.800 -0.173 0.000 1.097 92 F CA 0.738 58.549 58.000 -0.315 0.000 1.422 92 F CB -0.060 38.841 39.000 -0.166 0.000 1.067 92 F HN 0.037 nan 8.300 nan 0.000 0.539 93 I N -0.304 120.265 120.570 -0.003 0.000 2.286 93 I HA -0.269 3.902 4.170 0.002 0.000 0.245 93 I C 2.649 178.679 176.117 -0.146 0.000 1.104 93 I CA 1.767 63.056 61.300 -0.019 0.000 1.397 93 I CB -0.748 37.308 38.000 0.093 0.000 1.072 93 I HN 0.198 nan 8.210 nan 0.000 0.417 94 T N -1.352 113.100 114.554 -0.170 0.000 2.788 94 T HA -0.209 4.142 4.350 0.002 0.000 0.268 94 T C 1.901 176.556 174.700 -0.075 0.000 1.044 94 T CA 1.162 63.177 62.100 -0.142 0.000 1.139 94 T CB -0.570 68.205 68.868 -0.155 0.000 0.867 94 T HN 0.165 nan 8.240 nan 0.000 0.454 95 Y N 2.193 122.370 120.300 -0.205 0.000 2.163 95 Y HA 0.079 4.629 4.550 0.001 0.000 0.288 95 Y C 3.239 179.013 175.900 -0.209 0.000 1.136 95 Y CA 0.237 58.214 58.100 -0.205 0.000 1.147 95 Y CB -1.126 37.188 38.460 -0.244 0.000 0.987 95 Y HN 0.266 nan 8.280 nan 0.000 0.509 96 S N 0.252 115.878 115.700 -0.123 0.000 2.368 96 S HA -0.162 4.309 4.470 0.002 0.000 0.225 96 S C 2.251 176.502 174.600 -0.581 0.000 1.030 96 S CA 1.141 59.099 58.200 -0.402 0.000 0.999 96 S CB -0.712 62.077 63.200 -0.684 0.000 0.844 96 S HN 0.314 nan 8.310 nan 0.000 0.459 97 L N 1.040 121.915 121.223 -0.579 0.000 1.971 97 L HA -0.149 4.192 4.340 0.002 0.000 0.215 97 L C 2.384 179.199 176.870 -0.090 0.000 1.072 97 L CA 1.193 55.877 54.840 -0.260 0.000 0.758 97 L CB -0.765 41.228 42.059 -0.111 0.000 0.889 97 L HN 0.197 nan 8.230 nan 0.000 0.433 98 V N -0.251 119.624 119.914 -0.066 0.000 2.407 98 V HA -0.254 3.867 4.120 0.002 0.000 0.248 98 V C 2.559 178.639 176.094 -0.023 0.000 1.055 98 V CA 1.721 64.009 62.300 -0.020 0.000 1.049 98 V CB -0.841 30.981 31.823 -0.002 0.000 0.662 98 V HN 0.502 nan 8.190 nan 0.000 0.455 99 A N -0.505 122.286 122.820 -0.050 0.000 2.119 99 A HA 0.313 4.634 4.320 0.002 0.000 0.216 99 A C 1.971 179.533 177.584 -0.037 0.000 1.152 99 A CA 1.121 53.133 52.037 -0.042 0.000 0.708 99 A CB -0.551 18.421 19.000 -0.046 0.000 0.805 99 A HN 1.311 nan 8.150 nan 0.000 0.460 100 G N -2.288 106.495 108.800 -0.028 0.000 2.182 100 G HA2 0.301 4.262 3.960 0.002 0.000 0.248 100 G HA3 0.301 4.262 3.960 0.002 0.000 0.248 100 G C 0.607 175.517 174.900 0.015 0.000 1.042 100 G CA 0.432 45.526 45.100 -0.009 0.000 0.775 100 G HN 2.013 nan 8.290 nan 0.000 0.501 101 G N -2.518 106.310 108.800 0.047 0.000 2.356 101 G HA2 0.654 4.615 3.960 0.002 0.000 0.294 101 G HA3 0.654 4.615 3.960 0.002 0.000 0.294 101 G C 0.580 175.521 174.900 0.069 0.000 1.423 101 G CA 0.808 45.950 45.100 0.070 0.000 0.806 101 G HN 1.355 nan 8.290 nan 0.000 0.527 102 T N -1.837 112.743 114.554 0.044 0.000 3.085 102 T HA 0.167 4.518 4.350 0.002 0.000 0.263 102 T C 2.451 177.171 174.700 0.033 0.000 1.127 102 T CA 1.775 63.852 62.100 -0.038 0.000 1.103 102 T CB -0.100 68.539 68.868 -0.381 0.000 0.921 102 T HN 1.416 nan 8.240 nan 0.000 0.510 103 G N 3.021 111.847 108.800 0.044 0.000 2.606 103 G HA2 -0.219 3.742 3.960 0.002 0.000 0.221 103 G HA3 -0.219 3.742 3.960 0.002 0.000 0.221 103 G C -0.548 174.440 174.900 0.147 0.000 1.152 103 G CA 1.068 46.216 45.100 0.080 0.000 0.765 103 G HN 0.478 nan 8.290 nan 0.000 0.595 104 P HA -0.019 nan 4.420 nan 0.000 0.216 104 P C 2.095 179.560 177.300 0.274 0.000 1.153 104 P CA 0.675 63.959 63.100 0.306 0.000 0.848 104 P CB -0.108 31.781 31.700 0.315 0.000 0.787 105 L N -0.680 120.658 121.223 0.192 0.000 2.027 105 L HA -0.161 4.180 4.340 0.002 0.000 0.206 105 L C 2.050 178.983 176.870 0.104 0.000 1.074 105 L CA 1.506 56.425 54.840 0.132 0.000 0.745 105 L CB -0.971 41.246 42.059 0.263 0.000 0.898 105 L HN -0.061 nan 8.230 nan 0.000 0.433 106 D N 0.134 120.635 120.400 0.169 0.000 2.104 106 D HA -0.202 4.439 4.640 0.002 0.000 0.194 106 D C 1.725 178.041 176.300 0.028 0.000 0.994 106 D CA 1.473 55.548 54.000 0.126 0.000 0.830 106 D CB -0.232 40.648 40.800 0.133 0.000 0.959 106 D HN 0.289 nan 8.370 nan 0.000 0.452 107 D N -1.360 119.063 120.400 0.039 0.000 2.234 107 D HA -0.047 4.594 4.640 0.002 0.000 0.205 107 D C 1.558 177.706 176.300 -0.252 0.000 0.962 107 D CA 0.689 54.639 54.000 -0.082 0.000 0.855 107 D CB -0.078 40.687 40.800 -0.059 0.000 0.951 107 D HN 0.374 nan 8.370 nan 0.000 0.500 108 Y N -0.884 119.231 120.300 -0.309 0.000 2.535 108 Y HA 0.336 4.887 4.550 0.001 0.000 0.264 108 Y C 1.955 177.502 175.900 -0.587 0.000 1.087 108 Y CA 0.017 57.795 58.100 -0.537 0.000 1.285 108 Y CB 0.872 38.682 38.460 -1.084 0.000 1.200 108 Y HN -0.128 nan 8.280 nan 0.000 0.514 109 I N -2.027 118.331 120.570 -0.354 0.000 3.366 109 I HA -0.062 4.109 4.170 0.002 0.000 0.267 109 I C 1.697 177.698 176.117 -0.194 0.000 1.149 109 I CA 0.299 61.389 61.300 -0.350 0.000 1.436 109 I CB -0.069 37.632 38.000 -0.499 0.000 1.379 109 I HN -0.153 nan 8.210 nan 0.000 0.460 110 V N 1.682 121.529 119.914 -0.111 0.000 2.379 110 V HA -0.009 4.112 4.120 0.002 0.000 0.245 110 V C 1.366 177.422 176.094 -0.063 0.000 1.044 110 V CA 0.954 63.218 62.300 -0.061 0.000 1.036 110 V CB -0.846 30.972 31.823 -0.008 0.000 0.664 110 V HN 0.365 nan 8.190 nan 0.000 0.453 111 A N 0.345 123.124 122.820 -0.070 0.000 2.444 111 A HA 0.474 4.795 4.320 0.002 0.000 0.273 111 A C 1.455 178.992 177.584 -0.078 0.000 1.136 111 A CA 0.668 52.664 52.037 -0.068 0.000 0.799 111 A CB -0.626 18.327 19.000 -0.078 0.000 1.081 111 A HN 1.328 nan 8.150 nan 0.000 0.509 112 G N 1.474 110.240 108.800 -0.056 0.000 2.175 112 G HA2 -0.222 3.739 3.960 0.002 0.000 0.244 112 G HA3 -0.222 3.739 3.960 0.002 0.000 0.244 112 G C 0.800 175.678 174.900 -0.037 0.000 0.982 112 G CA 0.576 45.650 45.100 -0.044 0.000 0.641 112 G HN 1.323 nan 8.290 nan 0.000 0.527 113 L N 0.761 121.954 121.223 -0.050 0.000 1.989 113 L HA 0.097 4.438 4.340 0.002 0.000 0.211 113 L C 2.793 179.645 176.870 -0.030 0.000 1.071 113 L CA 3.141 57.951 54.840 -0.050 0.000 0.749 113 L CB -0.658 41.367 42.059 -0.056 0.000 0.890 113 L HN 0.430 nan 8.230 nan 0.000 0.431 114 R N -0.700 119.783 120.500 -0.028 0.000 2.075 114 R HA -0.147 4.194 4.340 0.002 0.000 0.232 114 R C 2.064 178.357 176.300 -0.012 0.000 1.126 114 R CA 1.522 57.608 56.100 -0.024 0.000 0.963 114 R CB -0.358 29.925 30.300 -0.028 0.000 0.858 114 R HN 0.436 nan 8.270 nan 0.000 0.435 115 E N 0.232 120.426 120.200 -0.009 0.000 2.049 115 E HA -0.187 4.164 4.350 0.002 0.000 0.198 115 E C 2.024 178.641 176.600 0.028 0.000 1.007 115 E CA 1.559 57.958 56.400 -0.002 0.000 0.809 115 E CB -0.333 29.364 29.700 -0.005 0.000 0.749 115 E HN 0.039 nan 8.360 nan 0.000 0.450 116 V N 1.673 121.625 119.914 0.063 0.000 2.261 116 V HA -0.278 3.843 4.120 0.002 0.000 0.246 116 V C 1.759 177.986 176.094 0.222 0.000 1.047 116 V CA 2.012 64.417 62.300 0.175 0.000 1.015 116 V CB -0.600 31.303 31.823 0.134 0.000 0.642 116 V HN 0.274 nan 8.190 nan 0.000 0.446 117 N N -0.151 118.613 118.700 0.106 0.000 2.223 117 N HA -0.160 4.581 4.740 0.002 0.000 0.185 117 N C 1.917 177.462 175.510 0.058 0.000 1.016 117 N CA 1.239 54.340 53.050 0.087 0.000 0.863 117 N CB -0.445 38.043 38.487 0.001 0.000 0.983 117 N HN 0.427 nan 8.380 nan 0.000 0.429 118 R N 0.194 120.705 120.500 0.019 0.000 2.075 118 R HA -0.013 4.328 4.340 0.002 0.000 0.232 118 R C 1.544 177.824 176.300 -0.034 0.000 1.126 118 R CA 1.474 57.564 56.100 -0.017 0.000 0.963 118 R CB -0.164 30.119 30.300 -0.028 0.000 0.858 118 R HN 0.144 nan 8.270 nan 0.000 0.435 119 T N 0.086 114.601 114.554 -0.065 0.000 2.777 119 T HA -0.082 4.269 4.350 0.002 0.000 0.266 119 T C 0.986 175.484 174.700 -0.337 0.000 1.040 119 T CA 1.199 63.159 62.100 -0.235 0.000 1.141 119 T CB -0.125 68.524 68.868 -0.365 0.000 0.868 119 T HN 0.164 nan 8.240 nan 0.000 0.444 120 F N 1.334 121.306 119.950 0.036 0.000 2.732 120 F HA 0.343 4.871 4.527 0.002 0.000 0.303 120 F C 0.859 176.710 175.800 0.085 0.000 1.110 120 F CA -0.556 57.485 58.000 0.068 0.000 1.355 120 F CB -0.448 38.606 39.000 0.089 0.000 1.081 120 F HN 0.026 nan 8.300 nan 0.000 0.565 121 N N 1.470 120.254 118.700 0.140 0.000 2.738 121 N HA -0.196 4.545 4.740 0.002 0.000 0.249 121 N C -0.905 174.640 175.510 0.057 0.000 1.047 121 N CA 0.472 53.573 53.050 0.085 0.000 0.707 121 N CB -1.519 37.038 38.487 0.115 0.000 0.937 121 N HN 0.292 nan 8.380 nan 0.000 0.545 122 L N 0.680 121.906 121.223 0.005 0.000 2.272 122 L HA 0.300 4.641 4.340 0.002 0.000 0.289 122 L C 0.585 177.142 176.870 -0.522 0.000 1.032 122 L CA -0.487 54.261 54.840 -0.154 0.000 0.810 122 L CB 1.527 43.732 42.059 0.244 0.000 1.205 122 L HN -0.051 nan 8.230 nan 0.000 0.422 123 S N 4.630 119.472 115.700 -1.430 0.000 2.505 123 S HA 0.153 4.624 4.470 0.002 0.000 0.276 123 S C -1.427 172.808 174.600 -0.608 0.000 1.274 123 S CA -1.019 56.518 58.200 -1.104 0.000 1.053 123 S CB 1.025 63.293 63.200 -1.553 0.000 0.919 123 S HN 0.485 nan 8.310 nan 0.000 0.490 124 P HA -0.153 nan 4.420 nan 0.000 0.219 124 P C 1.552 178.858 177.300 0.009 0.000 1.146 124 P CA 1.142 64.236 63.100 -0.009 0.000 0.808 124 P CB -0.188 31.490 31.700 -0.036 0.000 0.779 125 S N -1.834 113.788 115.700 -0.131 0.000 2.382 125 S HA -0.173 4.298 4.470 0.002 0.000 0.228 125 S C 1.859 176.555 174.600 0.161 0.000 1.027 125 S CA 0.736 58.942 58.200 0.009 0.000 0.991 125 S CB -1.510 61.669 63.200 -0.036 0.000 0.823 125 S HN 0.075 nan 8.310 nan 0.000 0.469 126 W N 1.238 122.442 121.300 -0.160 0.000 2.355 126 W HA 0.034 4.695 4.660 0.001 0.000 0.309 126 W C 2.242 178.618 176.519 -0.239 0.000 1.206 126 W CA 0.273 57.477 57.345 -0.236 0.000 1.284 126 W CB -1.739 27.419 29.460 -0.503 0.000 1.145 126 W HN 0.384 nan 8.180 nan 0.000 0.502 127 Y N -0.115 120.270 120.300 0.141 0.000 2.242 127 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 127 Y C 2.514 178.361 175.900 -0.088 0.000 1.137 127 Y CA 1.170 59.229 58.100 -0.069 0.000 1.181 127 Y CB -1.200 37.144 38.460 -0.192 0.000 0.989 127 Y HN -0.172 nan 8.280 nan 0.000 0.527 128 I N -0.185 120.462 120.570 0.129 0.000 2.226 128 I HA -0.273 3.898 4.170 0.002 0.000 0.245 128 I C 2.442 178.616 176.117 0.095 0.000 1.100 128 I CA 1.666 63.021 61.300 0.091 0.000 1.374 128 I CB -0.199 37.859 38.000 0.097 0.000 1.057 128 I HN 0.152 nan 8.210 nan 0.000 0.413 129 E N 1.297 121.582 120.200 0.142 0.000 2.072 129 E HA -0.184 4.167 4.350 0.002 0.000 0.191 129 E C 2.119 178.760 176.600 0.069 0.000 0.985 129 E CA 1.587 58.059 56.400 0.121 0.000 0.801 129 E CB -0.187 29.632 29.700 0.198 0.000 0.750 129 E HN 0.405 nan 8.360 nan 0.000 0.452 130 A N 0.431 123.267 122.820 0.026 0.000 1.883 130 A HA -0.172 4.149 4.320 0.002 0.000 0.217 130 A C 2.322 179.931 177.584 0.042 0.000 1.186 130 A CA 1.644 53.674 52.037 -0.012 0.000 0.624 130 A CB -0.824 18.131 19.000 -0.075 0.000 0.822 130 A HN 0.345 nan 8.150 nan 0.000 0.444 131 L N -0.955 120.283 121.223 0.025 0.000 2.093 131 L HA -0.163 4.178 4.340 0.002 0.000 0.208 131 L C 2.573 179.479 176.870 0.060 0.000 1.085 131 L CA 1.558 56.421 54.840 0.038 0.000 0.755 131 L CB -0.353 41.717 42.059 0.018 0.000 0.904 131 L HN 0.334 nan 8.230 nan 0.000 0.435 132 K N -1.162 119.276 120.400 0.063 0.000 2.097 132 K HA -0.223 4.098 4.320 0.002 0.000 0.206 132 K C 2.190 178.818 176.600 0.047 0.000 1.049 132 K CA 1.138 57.456 56.287 0.053 0.000 0.933 132 K CB -0.279 32.253 32.500 0.054 0.000 0.717 132 K HN 0.358 nan 8.250 nan 0.000 0.442 133 H N 0.997 120.062 119.070 -0.008 0.000 2.357 133 H HA -0.012 4.545 4.556 0.002 0.000 0.301 133 H C 2.001 177.323 175.328 -0.009 0.000 1.082 133 H CA 1.297 57.335 56.048 -0.017 0.000 1.342 133 H CB 0.091 29.831 29.762 -0.036 0.000 1.389 133 H HN 0.114 nan 8.280 nan 0.000 0.511 134 I N 0.838 121.460 120.570 0.086 0.000 2.208 134 I HA -0.279 3.892 4.170 0.002 0.000 0.245 134 I C 2.833 178.945 176.117 -0.008 0.000 1.097 134 I CA 1.285 62.612 61.300 0.045 0.000 1.363 134 I CB -0.243 37.801 38.000 0.073 0.000 1.051 134 I HN 0.181 nan 8.210 nan 0.000 0.413 135 K N 1.013 121.414 120.400 0.001 0.000 2.057 135 K HA -0.162 4.159 4.320 0.002 0.000 0.207 135 K C 2.144 178.720 176.600 -0.041 0.000 1.049 135 K CA 1.570 57.856 56.287 -0.002 0.000 0.931 135 K CB -0.383 32.126 32.500 0.015 0.000 0.714 135 K HN 0.397 nan 8.250 nan 0.000 0.440 136 G N 1.658 110.404 108.800 -0.090 0.000 2.446 136 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 136 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 136 G C 1.446 176.269 174.900 -0.129 0.000 1.168 136 G CA 0.678 45.702 45.100 -0.126 0.000 0.771 136 G HN 0.194 nan 8.290 nan 0.000 0.551 137 K N 0.179 120.481 120.400 -0.164 0.000 2.062 137 K HA 0.052 4.373 4.320 0.002 0.000 0.205 137 K C 2.622 179.192 176.600 -0.050 0.000 1.051 137 K CA 0.595 56.816 56.287 -0.111 0.000 0.941 137 K CB -0.817 31.621 32.500 -0.103 0.000 0.719 137 K HN 0.264 nan 8.250 nan 0.000 0.440 138 V N 1.131 121.026 119.914 -0.032 0.000 2.594 138 V HA -0.162 3.959 4.120 0.002 0.000 0.253 138 V C 2.351 178.441 176.094 -0.008 0.000 1.069 138 V CA 2.028 64.324 62.300 -0.007 0.000 1.082 138 V CB -0.953 30.877 31.823 0.011 0.000 0.680 138 V HN 0.419 nan 8.190 nan 0.000 0.469 139 G N -0.525 108.265 108.800 -0.018 0.000 2.479 139 G HA2 -0.193 3.768 3.960 0.002 0.000 0.220 139 G HA3 -0.193 3.768 3.960 0.002 0.000 0.220 139 G C 1.611 176.502 174.900 -0.014 0.000 1.115 139 G CA 1.220 46.312 45.100 -0.014 0.000 0.757 139 G HN 0.587 nan 8.290 nan 0.000 0.560 140 S N -0.351 115.337 115.700 -0.019 0.000 2.503 140 S HA 0.065 4.536 4.470 0.002 0.000 0.215 140 S C 2.023 176.618 174.600 -0.009 0.000 1.003 140 S CA 0.177 58.368 58.200 -0.015 0.000 0.910 140 S CB 0.246 63.434 63.200 -0.020 0.000 0.790 140 S HN 0.486 nan 8.310 nan 0.000 0.514 141 Q N 0.337 120.133 119.800 -0.006 0.000 2.269 141 Q HA 0.282 4.623 4.340 0.002 0.000 0.201 141 Q C 0.068 176.070 176.000 0.004 0.000 0.946 141 Q CA 0.638 56.440 55.803 -0.001 0.000 0.877 141 Q CB 0.218 28.957 28.738 0.001 0.000 0.963 141 Q HN 0.405 nan 8.270 nan 0.000 0.472 142 L N -0.387 120.840 121.223 0.005 0.000 2.333 142 L HA 0.520 4.861 4.340 0.002 0.000 0.263 142 L C -0.423 176.452 176.870 0.008 0.000 1.014 142 L CA -0.791 54.054 54.840 0.010 0.000 0.820 142 L CB 2.253 44.322 42.059 0.017 0.000 1.352 142 L HN -0.017 nan 8.230 nan 0.000 0.421 143 S N -0.645 115.061 115.700 0.010 0.000 2.705 143 S HA 0.911 5.382 4.470 0.002 0.000 0.280 143 S C -0.017 174.590 174.600 0.011 0.000 1.174 143 S CA -0.167 58.038 58.200 0.009 0.000 0.823 143 S CB 1.501 64.704 63.200 0.006 0.000 1.162 143 S HN 1.301 nan 8.310 nan 0.000 0.487 144 G N 1.140 109.945 108.800 0.010 0.000 2.582 144 G HA2 -0.267 3.694 3.960 0.002 0.000 0.288 144 G HA3 -0.267 3.694 3.960 0.002 0.000 0.288 144 G C 0.513 175.421 174.900 0.014 0.000 1.247 144 G CA 0.751 45.858 45.100 0.011 0.000 0.972 144 G HN 0.775 nan 8.290 nan 0.000 0.557 145 Q N 0.844 120.653 119.800 0.016 0.000 2.172 145 Q HA 0.017 4.358 4.340 0.002 0.000 0.200 145 Q C 0.488 176.505 176.000 0.027 0.000 0.964 145 Q CA 2.214 58.028 55.803 0.019 0.000 0.855 145 Q CB -1.245 27.504 28.738 0.019 0.000 0.918 145 Q HN 0.478 nan 8.270 nan 0.000 0.444 146 P HA -0.166 nan 4.420 nan 0.000 0.216 146 P C 1.605 178.929 177.300 0.040 0.000 1.153 146 P CA 0.857 63.979 63.100 0.037 0.000 0.858 146 P CB -0.095 31.623 31.700 0.030 0.000 0.789 147 L N -0.754 120.486 121.223 0.029 0.000 2.012 147 L HA -0.151 4.190 4.340 0.002 0.000 0.210 147 L C 2.089 178.976 176.870 0.028 0.000 1.073 147 L CA 2.249 57.105 54.840 0.027 0.000 0.748 147 L CB -1.713 40.356 42.059 0.017 0.000 0.891 147 L HN -0.042 nan 8.230 nan 0.000 0.431 148 T N -0.495 114.072 114.554 0.020 0.000 2.720 148 T HA -0.164 4.187 4.350 0.002 0.000 0.268 148 T C 1.757 176.461 174.700 0.006 0.000 1.037 148 T CA 1.474 63.579 62.100 0.009 0.000 1.144 148 T CB -0.193 68.676 68.868 0.002 0.000 0.864 148 T HN 0.373 nan 8.240 nan 0.000 0.444 149 E N 1.078 121.298 120.200 0.033 0.000 2.038 149 E HA -0.101 4.250 4.350 0.002 0.000 0.195 149 E C 2.630 179.314 176.600 0.140 0.000 1.000 149 E CA 1.311 57.756 56.400 0.075 0.000 0.803 149 E CB -0.549 29.224 29.700 0.121 0.000 0.750 149 E HN 0.493 nan 8.360 nan 0.000 0.448 150 A N 2.001 124.898 122.820 0.128 0.000 1.883 150 A HA -0.233 4.088 4.320 0.002 0.000 0.217 150 A C 1.982 179.642 177.584 0.128 0.000 1.186 150 A CA 1.813 53.938 52.037 0.146 0.000 0.624 150 A CB -0.635 18.418 19.000 0.089 0.000 0.822 150 A HN 0.170 nan 8.150 nan 0.000 0.444 151 N N 0.353 119.094 118.700 0.069 0.000 2.149 151 N HA -0.133 4.608 4.740 0.002 0.000 0.188 151 N C 1.869 177.399 175.510 0.034 0.000 1.019 151 N CA 1.593 54.672 53.050 0.048 0.000 0.857 151 N CB -0.613 37.889 38.487 0.024 0.000 0.997 151 N HN 0.490 nan 8.380 nan 0.000 0.426 152 A N 0.182 122.981 122.820 -0.035 0.000 1.883 152 A HA -0.163 4.159 4.320 0.002 0.000 0.217 152 A C 1.880 179.379 177.584 -0.141 0.000 1.186 152 A CA 1.253 53.198 52.037 -0.154 0.000 0.624 152 A CB -0.948 17.840 19.000 -0.354 0.000 0.822 152 A HN 0.327 nan 8.150 nan 0.000 0.444 153 Y N -0.295 120.055 120.300 0.084 0.000 2.314 153 Y HA -0.000 4.551 4.550 0.002 0.000 0.293 153 Y C 2.160 178.171 175.900 0.185 0.000 1.129 153 Y CA 0.847 59.020 58.100 0.122 0.000 1.201 153 Y CB -0.415 38.089 38.460 0.074 0.000 0.999 153 Y HN 0.216 nan 8.280 nan 0.000 0.541 154 I N -0.201 120.524 120.570 0.259 0.000 2.202 154 I HA -0.284 3.887 4.170 0.002 0.000 0.242 154 I C 1.778 177.998 176.117 0.172 0.000 1.091 154 I CA 1.473 62.893 61.300 0.200 0.000 1.368 154 I CB -0.298 37.783 38.000 0.134 0.000 1.058 154 I HN 0.125 nan 8.210 nan 0.000 0.410 155 D N -0.020 120.462 120.400 0.136 0.000 2.144 155 D HA -0.217 4.424 4.640 0.002 0.000 0.200 155 D C 1.925 178.307 176.300 0.137 0.000 0.978 155 D CA 1.179 55.243 54.000 0.106 0.000 0.833 155 D CB -0.332 40.510 40.800 0.070 0.000 0.961 155 D HN 0.323 nan 8.370 nan 0.000 0.470 156 Y N 1.216 121.550 120.300 0.056 0.000 2.128 156 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 156 Y C 2.421 178.386 175.900 0.109 0.000 1.154 156 Y CA 1.195 59.338 58.100 0.072 0.000 1.149 156 Y CB -0.446 38.071 38.460 0.096 0.000 0.976 156 Y HN 0.016 nan 8.280 nan 0.000 0.505 157 C N -0.067 119.362 119.300 0.216 0.000 2.432 157 C HA -0.169 4.292 4.460 0.002 0.000 0.277 157 C C 2.774 177.819 174.990 0.092 0.000 1.249 157 C CA 1.151 60.283 59.018 0.190 0.000 1.725 157 C CB -1.393 26.549 27.740 0.338 0.000 2.028 157 C HN 0.590 nan 8.230 nan 0.000 0.477 158 I N 1.307 121.925 120.570 0.079 0.000 2.208 158 I HA -0.246 3.925 4.170 0.002 0.000 0.245 158 I C 2.431 178.553 176.117 0.008 0.000 1.097 158 I CA 1.495 62.822 61.300 0.045 0.000 1.363 158 I CB -0.619 37.411 38.000 0.050 0.000 1.051 158 I HN 0.476 nan 8.210 nan 0.000 0.413 159 N N 0.863 119.547 118.700 -0.025 0.000 2.142 159 N HA -0.123 4.618 4.740 0.002 0.000 0.186 159 N C 1.901 177.348 175.510 -0.105 0.000 1.023 159 N CA 1.563 54.573 53.050 -0.067 0.000 0.852 159 N CB -0.105 38.326 38.487 -0.092 0.000 0.998 159 N HN 0.340 nan 8.380 nan 0.000 0.424 160 A N 0.796 123.518 122.820 -0.164 0.000 2.070 160 A HA -0.028 4.293 4.320 0.002 0.000 0.220 160 A C 2.109 179.657 177.584 -0.059 0.000 1.159 160 A CA 0.822 52.767 52.037 -0.153 0.000 0.656 160 A CB -0.375 18.510 19.000 -0.193 0.000 0.800 160 A HN 0.221 nan 8.150 nan 0.000 0.453 161 L N -0.427 120.784 121.223 -0.019 0.000 2.592 161 L HA 0.100 4.441 4.340 0.002 0.000 0.227 161 L C 0.641 177.506 176.870 -0.008 0.000 1.127 161 L CA -0.192 54.649 54.840 0.002 0.000 0.884 161 L CB 0.133 42.213 42.059 0.035 0.000 1.065 161 L HN 0.193 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.690 115.700 -0.017 0.000 2.498 162 S HA 0.000 4.471 4.470 0.002 0.000 0.327 162 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 162 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517