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 2vjr_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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 K N 3.699 124.112 120.400 0.020 0.000 2.382 2 K HA 0.396 4.715 4.320 -0.001 0.000 0.286 2 K C -0.642 175.957 176.600 -0.002 0.000 1.062 2 K CA 0.542 56.834 56.287 0.008 0.000 1.000 2 K CB 0.486 32.993 32.500 0.013 0.000 0.954 2 K HN 0.653 nan 8.250 nan 0.000 0.470 3 T N -0.508 114.037 114.554 -0.015 0.000 2.901 3 T HA 0.192 4.542 4.350 -0.001 0.000 0.293 3 T C 1.130 175.802 174.700 -0.047 0.000 1.084 3 T CA -0.982 61.098 62.100 -0.033 0.000 1.008 3 T CB 1.371 70.212 68.868 -0.045 0.000 1.170 3 T HN 0.141 nan 8.240 nan 0.000 0.509 4 V N 1.353 121.223 119.914 -0.073 0.000 2.317 4 V HA -0.166 3.954 4.120 -0.001 0.000 0.251 4 V C 2.549 178.588 176.094 -0.091 0.000 1.065 4 V CA 2.127 64.374 62.300 -0.088 0.000 1.049 4 V CB -1.057 30.687 31.823 -0.132 0.000 0.651 4 V HN 0.811 nan 8.190 nan 0.000 0.450 5 I N 0.815 121.316 120.570 -0.116 0.000 2.179 5 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 5 I C 2.791 178.889 176.117 -0.032 0.000 1.088 5 I CA 2.135 63.388 61.300 -0.079 0.000 1.357 5 I CB -0.764 37.192 38.000 -0.074 0.000 1.051 5 I HN 0.544 nan 8.210 nan 0.000 0.409 6 T N -1.914 112.623 114.554 -0.028 0.000 2.867 6 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 6 T C 1.753 176.445 174.700 -0.014 0.000 1.057 6 T CA 0.935 63.026 62.100 -0.014 0.000 1.136 6 T CB -0.246 68.616 68.868 -0.010 0.000 0.874 6 T HN 0.218 nan 8.240 nan 0.000 0.466 7 E N 1.275 121.463 120.200 -0.019 0.000 2.047 7 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 7 E C 2.729 179.323 176.600 -0.011 0.000 0.987 7 E CA 1.514 57.906 56.400 -0.014 0.000 0.799 7 E CB -0.672 29.019 29.700 -0.015 0.000 0.752 7 E HN 0.652 nan 8.360 nan 0.000 0.449 8 V N -0.536 119.370 119.914 -0.013 0.000 2.407 8 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 8 V C 2.384 178.479 176.094 0.001 0.000 1.055 8 V CA 1.330 63.627 62.300 -0.004 0.000 1.049 8 V CB -0.786 31.035 31.823 -0.002 0.000 0.662 8 V HN 0.087 nan 8.190 nan 0.000 0.455 9 I N 1.299 121.868 120.570 -0.001 0.000 2.179 9 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 9 I C 3.029 179.140 176.117 -0.010 0.000 1.088 9 I CA 1.701 63.000 61.300 -0.002 0.000 1.357 9 I CB -0.771 37.230 38.000 0.000 0.000 1.051 9 I HN 0.386 nan 8.210 nan 0.000 0.409 10 A N 0.127 122.942 122.820 -0.010 0.000 1.917 10 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 10 A C 2.506 180.084 177.584 -0.011 0.000 1.182 10 A CA 2.483 54.513 52.037 -0.011 0.000 0.633 10 A CB -0.866 18.129 19.000 -0.009 0.000 0.819 10 A HN 0.467 nan 8.150 nan 0.000 0.448 11 S N -0.529 115.167 115.700 -0.007 0.000 2.406 11 S HA 0.068 4.538 4.470 -0.001 0.000 0.228 11 S C 2.115 176.713 174.600 -0.004 0.000 1.020 11 S CA 1.410 59.608 58.200 -0.004 0.000 0.965 11 S CB -0.467 62.733 63.200 0.000 0.000 0.798 11 S HN 0.833 nan 8.310 nan 0.000 0.488 12 A N 1.389 124.206 122.820 -0.005 0.000 1.855 12 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 12 A C 1.995 179.561 177.584 -0.030 0.000 1.191 12 A CA 1.917 53.949 52.037 -0.009 0.000 0.613 12 A CB -1.345 17.653 19.000 -0.004 0.000 0.829 12 A HN 0.616 nan 8.150 nan 0.000 0.442 13 D N 0.086 120.463 120.400 -0.038 0.000 2.123 13 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 13 D C 2.236 178.512 176.300 -0.039 0.000 0.992 13 D CA 2.023 55.992 54.000 -0.050 0.000 0.833 13 D CB -0.115 40.660 40.800 -0.043 0.000 0.954 13 D HN 0.476 nan 8.370 nan 0.000 0.455 14 S N -1.208 114.477 115.700 -0.025 0.000 2.522 14 S HA -0.059 4.411 4.470 -0.001 0.000 0.227 14 S C 1.527 176.117 174.600 -0.016 0.000 0.986 14 S CA 0.422 58.611 58.200 -0.019 0.000 0.929 14 S CB -0.166 63.026 63.200 -0.013 0.000 0.769 14 S HN 0.337 nan 8.310 nan 0.000 0.529 15 Q N 0.363 120.153 119.800 -0.016 0.000 2.219 15 Q HA 0.346 4.685 4.340 -0.001 0.000 0.209 15 Q C 0.710 176.700 176.000 -0.016 0.000 0.854 15 Q CA 0.081 55.878 55.803 -0.010 0.000 0.960 15 Q CB 0.677 29.414 28.738 -0.000 0.000 1.116 15 Q HN 0.695 nan 8.270 nan 0.000 0.500 16 G N 2.113 110.891 108.800 -0.036 0.000 2.298 16 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.287 16 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.287 16 G C -0.301 174.557 174.900 -0.070 0.000 1.075 16 G CA 0.292 45.358 45.100 -0.057 0.000 0.960 16 G HN 0.199 nan 8.290 nan 0.000 0.502 17 R N -1.334 119.118 120.500 -0.081 0.000 2.621 17 R HA 0.586 4.925 4.340 -0.001 0.000 0.284 17 R C -0.011 176.255 176.300 -0.057 0.000 0.998 17 R CA -0.964 55.122 56.100 -0.023 0.000 0.895 17 R CB 1.068 31.384 30.300 0.026 0.000 1.195 17 R HN 0.060 nan 8.270 nan 0.000 0.450 18 F N 2.643 122.597 119.950 0.007 0.000 2.545 18 F HA 0.111 4.637 4.527 -0.002 0.000 0.348 18 F C 0.847 176.653 175.800 0.010 0.000 1.163 18 F CA 0.025 58.030 58.000 0.009 0.000 1.331 18 F CB 0.465 39.470 39.000 0.009 0.000 1.138 18 F HN 0.206 nan 8.300 nan 0.000 0.602 19 L N 3.243 124.591 121.223 0.209 0.000 2.499 19 L HA 0.021 4.361 4.340 -0.001 0.000 0.273 19 L C 0.063 177.007 176.870 0.123 0.000 1.195 19 L CA -0.153 54.765 54.840 0.129 0.000 0.882 19 L CB -0.141 41.983 42.059 0.108 0.000 1.133 19 L HN 0.717 nan 8.230 nan 0.000 0.483 20 N N 1.315 120.065 118.700 0.085 0.000 2.815 20 N HA 0.143 4.883 4.740 -0.001 0.000 0.315 20 N C 0.346 175.885 175.510 0.047 0.000 1.320 20 N CA -0.886 52.201 53.050 0.063 0.000 0.846 20 N CB 0.255 38.776 38.487 0.057 0.000 1.344 20 N HN 0.405 nan 8.380 nan 0.000 0.593 21 N N -1.095 117.626 118.700 0.035 0.000 2.205 21 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 21 N C 0.505 176.033 175.510 0.031 0.000 1.015 21 N CA 1.826 54.894 53.050 0.031 0.000 0.862 21 N CB -0.153 38.347 38.487 0.023 0.000 0.986 21 N HN 0.654 nan 8.380 nan 0.000 0.429 22 T N 0.764 115.335 114.554 0.028 0.000 2.635 22 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 22 T C 1.564 176.280 174.700 0.025 0.000 1.040 22 T CA 1.470 63.584 62.100 0.024 0.000 1.156 22 T CB -0.340 68.541 68.868 0.022 0.000 0.863 22 T HN 0.333 nan 8.240 nan 0.000 0.430 23 E N 0.690 120.909 120.200 0.031 0.000 2.107 23 E HA 0.077 4.426 4.350 -0.001 0.000 0.191 23 E C 2.195 178.819 176.600 0.040 0.000 0.982 23 E CA 0.542 56.960 56.400 0.031 0.000 0.809 23 E CB -0.330 29.393 29.700 0.038 0.000 0.756 23 E HN 0.417 nan 8.360 nan 0.000 0.459 24 L N 0.261 121.515 121.223 0.052 0.000 2.109 24 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 24 L C 2.494 179.404 176.870 0.067 0.000 1.086 24 L CA 0.994 55.876 54.840 0.070 0.000 0.760 24 L CB -0.385 41.715 42.059 0.069 0.000 0.910 24 L HN 0.159 nan 8.230 nan 0.000 0.437 25 Q N 0.107 119.935 119.800 0.047 0.000 2.077 25 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 25 Q C 2.434 178.453 176.000 0.031 0.000 0.989 25 Q CA 2.046 57.873 55.803 0.040 0.000 0.853 25 Q CB -0.231 28.523 28.738 0.028 0.000 0.907 25 Q HN 0.565 nan 8.270 nan 0.000 0.418 26 A N 0.861 123.692 122.820 0.017 0.000 1.873 26 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 26 A C 2.291 179.856 177.584 -0.031 0.000 1.193 26 A CA 2.009 54.042 52.037 -0.007 0.000 0.629 26 A CB -1.193 17.800 19.000 -0.011 0.000 0.826 26 A HN 0.492 nan 8.150 nan 0.000 0.447 27 A N 0.177 122.984 122.820 -0.022 0.000 1.917 27 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 27 A C 1.946 179.507 177.584 -0.039 0.000 1.182 27 A CA 2.447 54.429 52.037 -0.091 0.000 0.633 27 A CB -0.961 18.076 19.000 0.061 0.000 0.819 27 A HN 0.707 nan 8.150 nan 0.000 0.448 28 N N -0.150 118.631 118.700 0.134 0.000 2.149 28 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 28 N C 1.700 177.272 175.510 0.104 0.000 1.019 28 N CA 2.041 55.209 53.050 0.197 0.000 0.857 28 N CB -0.598 37.968 38.487 0.131 0.000 0.997 28 N HN 0.326 nan 8.380 nan 0.000 0.426 29 G N 0.806 109.621 108.800 0.024 0.000 2.459 29 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 29 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 29 G C 1.611 176.494 174.900 -0.029 0.000 1.183 29 G CA 0.654 45.754 45.100 0.000 0.000 0.776 29 G HN 0.261 nan 8.290 nan 0.000 0.552 30 R N 0.020 120.444 120.500 -0.127 0.000 2.091 30 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 30 R C 2.328 178.524 176.300 -0.173 0.000 1.136 30 R CA 1.453 57.425 56.100 -0.214 0.000 0.959 30 R CB -0.722 29.333 30.300 -0.408 0.000 0.856 30 R HN 0.379 nan 8.270 nan 0.000 0.437 31 F N 0.895 120.854 119.950 0.015 0.000 2.163 31 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 31 F C 2.708 178.516 175.800 0.013 0.000 1.094 31 F CA 1.357 59.364 58.000 0.013 0.000 1.290 31 F CB -1.020 37.986 39.000 0.010 0.000 1.017 31 F HN 0.119 nan 8.300 nan 0.000 0.483 32 Q N 0.719 120.629 119.800 0.183 0.000 2.170 32 Q HA -0.215 4.124 4.340 -0.001 0.000 0.203 32 Q C 2.100 178.145 176.000 0.076 0.000 0.976 32 Q CA 1.566 57.433 55.803 0.107 0.000 0.858 32 Q CB -0.176 28.608 28.738 0.077 0.000 0.907 32 Q HN 0.102 nan 8.270 nan 0.000 0.433 33 R N -0.504 120.033 120.500 0.061 0.000 2.240 33 R HA 0.250 4.590 4.340 -0.001 0.000 0.203 33 R C 1.781 178.113 176.300 0.054 0.000 1.011 33 R CA 0.976 57.103 56.100 0.044 0.000 1.007 33 R CB -0.591 29.723 30.300 0.024 0.000 0.911 33 R HN 0.357 nan 8.270 nan 0.000 0.468 34 A N -0.615 122.248 122.820 0.071 0.000 1.940 34 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 34 A C 2.006 179.626 177.584 0.060 0.000 1.176 34 A CA 2.172 54.253 52.037 0.074 0.000 0.631 34 A CB -0.957 18.111 19.000 0.114 0.000 0.814 34 A HN 0.407 nan 8.150 nan 0.000 0.446 35 T N 0.268 114.855 114.554 0.056 0.000 2.674 35 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 35 T C 2.253 176.976 174.700 0.038 0.000 1.039 35 T CA 1.798 63.924 62.100 0.043 0.000 1.150 35 T CB -0.515 68.376 68.868 0.037 0.000 0.864 35 T HN 0.629 nan 8.240 nan 0.000 0.427 36 A N 1.221 124.064 122.820 0.040 0.000 1.902 36 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 36 A C 2.643 180.255 177.584 0.047 0.000 1.181 36 A CA 1.962 54.022 52.037 0.039 0.000 0.623 36 A CB -0.975 18.047 19.000 0.037 0.000 0.818 36 A HN 0.419 nan 8.150 nan 0.000 0.443 37 S N -0.412 115.322 115.700 0.057 0.000 2.353 37 S HA -0.173 4.297 4.470 -0.001 0.000 0.222 37 S C 2.002 176.630 174.600 0.047 0.000 1.035 37 S CA 1.876 60.118 58.200 0.069 0.000 1.025 37 S CB -0.382 62.862 63.200 0.073 0.000 0.902 37 S HN 0.571 nan 8.310 nan 0.000 0.440 38 M N 0.618 120.241 119.600 0.039 0.000 2.394 38 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 38 M C 2.224 178.538 176.300 0.023 0.000 1.073 38 M CA 0.871 56.187 55.300 0.028 0.000 1.111 38 M CB -0.313 32.305 32.600 0.029 0.000 1.401 38 M HN 0.394 nan 8.290 nan 0.000 0.448 39 E N 0.787 121.002 120.200 0.026 0.000 2.072 39 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 39 E C 2.007 178.619 176.600 0.021 0.000 0.982 39 E CA 1.096 57.509 56.400 0.021 0.000 0.803 39 E CB 0.121 29.834 29.700 0.022 0.000 0.755 39 E HN 0.441 nan 8.360 nan 0.000 0.453 40 A N 1.372 124.209 122.820 0.029 0.000 1.883 40 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 40 A C 2.412 180.008 177.584 0.020 0.000 1.186 40 A CA 1.918 53.974 52.037 0.032 0.000 0.624 40 A CB -0.888 18.145 19.000 0.055 0.000 0.822 40 A HN 0.408 nan 8.150 nan 0.000 0.444 41 A N -0.356 122.473 122.820 0.016 0.000 1.883 41 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 41 A C 2.278 179.860 177.584 -0.003 0.000 1.186 41 A CA 1.703 53.740 52.037 -0.000 0.000 0.624 41 A CB -0.506 18.494 19.000 0.001 0.000 0.822 41 A HN 0.549 nan 8.150 nan 0.000 0.444 42 R N -0.850 119.652 120.500 0.003 0.000 2.092 42 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 42 R C 2.506 178.805 176.300 -0.002 0.000 1.119 42 R CA 1.136 57.236 56.100 0.001 0.000 0.970 42 R CB -0.403 29.900 30.300 0.004 0.000 0.864 42 R HN 0.539 nan 8.270 nan 0.000 0.440 43 A N 0.955 123.776 122.820 0.001 0.000 1.873 43 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 43 A C 2.015 179.597 177.584 -0.004 0.000 1.186 43 A CA 1.060 53.097 52.037 -0.000 0.000 0.616 43 A CB -0.393 18.609 19.000 0.004 0.000 0.823 43 A HN 0.098 nan 8.150 nan 0.000 0.442 44 L N -0.203 121.018 121.223 -0.004 0.000 2.127 44 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 44 L C 2.671 179.529 176.870 -0.022 0.000 1.089 44 L CA 2.198 57.032 54.840 -0.010 0.000 0.757 44 L CB -1.087 40.967 42.059 -0.008 0.000 0.899 44 L HN 0.345 nan 8.230 nan 0.000 0.434 45 T N -1.139 113.401 114.554 -0.024 0.000 2.737 45 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 45 T C 2.001 176.688 174.700 -0.022 0.000 1.038 45 T CA 1.649 63.730 62.100 -0.030 0.000 1.144 45 T CB -0.148 68.705 68.868 -0.024 0.000 0.866 45 T HN 0.555 nan 8.240 nan 0.000 0.434 46 S N 1.694 117.386 115.700 -0.014 0.000 2.436 46 S HA 0.034 4.503 4.470 -0.001 0.000 0.228 46 S C 1.688 176.283 174.600 -0.010 0.000 1.014 46 S CA 0.403 58.597 58.200 -0.011 0.000 0.950 46 S CB -0.249 62.947 63.200 -0.007 0.000 0.784 46 S HN 0.382 nan 8.310 nan 0.000 0.504 47 N N 1.957 120.651 118.700 -0.010 0.000 2.461 47 N HA 0.285 5.024 4.740 -0.001 0.000 0.188 47 N C 1.684 177.189 175.510 -0.008 0.000 1.134 47 N CA 0.729 53.774 53.050 -0.008 0.000 0.878 47 N CB -0.273 38.209 38.487 -0.008 0.000 0.972 47 N HN 0.540 nan 8.380 nan 0.000 0.456 48 A N 1.944 124.756 122.820 -0.013 0.000 1.869 48 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 48 A C 1.769 179.348 177.584 -0.008 0.000 1.203 48 A CA 1.990 54.019 52.037 -0.014 0.000 0.638 48 A CB -0.681 18.303 19.000 -0.028 0.000 0.831 48 A HN 0.140 nan 8.150 nan 0.000 0.450 49 D N -0.189 120.205 120.400 -0.010 0.000 2.204 49 D HA -0.219 4.420 4.640 -0.001 0.000 0.189 49 D C 2.468 178.767 176.300 -0.002 0.000 1.006 49 D CA 2.529 56.525 54.000 -0.007 0.000 0.855 49 D CB -0.444 40.352 40.800 -0.007 0.000 0.946 49 D HN 0.631 nan 8.370 nan 0.000 0.448 50 S N -0.359 115.342 115.700 0.002 0.000 2.395 50 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 50 S C 2.219 176.833 174.600 0.023 0.000 1.027 50 S CA 0.278 58.484 58.200 0.011 0.000 0.965 50 S CB -0.600 62.606 63.200 0.010 0.000 0.812 50 S HN 0.254 nan 8.310 nan 0.000 0.482 51 L N 1.208 122.441 121.223 0.017 0.000 2.043 51 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 51 L C 2.747 179.643 176.870 0.043 0.000 1.075 51 L CA 1.318 56.175 54.840 0.027 0.000 0.752 51 L CB -0.832 41.233 42.059 0.010 0.000 0.891 51 L HN 0.261 nan 8.230 nan 0.000 0.432 52 V N -0.608 119.318 119.914 0.021 0.000 2.270 52 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 52 V C 2.555 178.643 176.094 -0.010 0.000 1.043 52 V CA 1.515 63.819 62.300 0.008 0.000 1.014 52 V CB -0.502 31.319 31.823 -0.003 0.000 0.645 52 V HN 0.345 nan 8.190 nan 0.000 0.447 53 K N 0.890 121.285 120.400 -0.008 0.000 2.097 53 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 53 K C 2.172 178.752 176.600 -0.032 0.000 1.049 53 K CA 1.450 57.724 56.287 -0.022 0.000 0.933 53 K CB -1.294 31.201 32.500 -0.009 0.000 0.717 53 K HN 0.529 nan 8.250 nan 0.000 0.442 54 G N 0.879 109.695 108.800 0.025 0.000 2.433 54 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 54 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 54 G C 1.708 176.552 174.900 -0.093 0.000 1.186 54 G CA 1.253 46.399 45.100 0.077 0.000 0.779 54 G HN 0.388 nan 8.290 nan 0.000 0.543 55 A N -0.019 122.835 122.820 0.057 0.000 1.898 55 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 55 A C 2.605 180.055 177.584 -0.224 0.000 1.181 55 A CA 1.710 53.731 52.037 -0.027 0.000 0.620 55 A CB -0.706 18.335 19.000 0.068 0.000 0.819 55 A HN 0.249 nan 8.150 nan 0.000 0.442 56 V N -0.109 119.667 119.914 -0.230 0.000 2.282 56 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 56 V C 2.802 178.498 176.094 -0.664 0.000 1.057 56 V CA 2.564 64.620 62.300 -0.407 0.000 1.032 56 V CB -0.682 30.985 31.823 -0.260 0.000 0.645 56 V HN 0.718 nan 8.190 nan 0.000 0.447 57 Q N -0.006 119.552 119.800 -0.403 0.000 2.124 57 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 57 Q C 2.060 177.845 176.000 -0.359 0.000 0.977 57 Q CA 2.101 57.716 55.803 -0.313 0.000 0.850 57 Q CB -0.321 28.330 28.738 -0.145 0.000 0.901 57 Q HN 0.667 nan 8.270 nan 0.000 0.429 58 E N -1.122 118.834 120.200 -0.407 0.000 2.150 58 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 58 E C 1.705 178.142 176.600 -0.272 0.000 0.985 58 E CA 1.006 57.184 56.400 -0.370 0.000 0.814 58 E CB -0.127 29.244 29.700 -0.548 0.000 0.752 58 E HN 0.248 nan 8.360 nan 0.000 0.466 59 V N 0.433 120.139 119.914 -0.346 0.000 2.332 59 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 59 V C 1.843 177.831 176.094 -0.178 0.000 1.055 59 V CA 1.968 64.114 62.300 -0.257 0.000 1.038 59 V CB -0.737 30.812 31.823 -0.457 0.000 0.651 59 V HN 0.335 nan 8.190 nan 0.000 0.450 60 Y N 0.576 120.781 120.300 -0.158 0.000 2.263 60 Y HA -0.029 4.520 4.550 -0.001 0.000 0.292 60 Y C 2.482 178.306 175.900 -0.128 0.000 1.130 60 Y CA 0.476 58.480 58.100 -0.161 0.000 1.179 60 Y CB -1.114 37.252 38.460 -0.157 0.000 0.998 60 Y HN 0.305 nan 8.280 nan 0.000 0.532 61 N N 0.498 119.193 118.700 -0.008 0.000 2.188 61 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 61 N C 1.801 177.246 175.510 -0.109 0.000 1.018 61 N CA 1.292 54.310 53.050 -0.053 0.000 0.858 61 N CB -0.176 38.260 38.487 -0.086 0.000 0.989 61 N HN 0.239 nan 8.380 nan 0.000 0.426 62 K N 0.126 120.417 120.400 -0.181 0.000 2.243 62 K HA 0.088 4.407 4.320 -0.001 0.000 0.201 62 K C -0.300 175.941 176.600 -0.599 0.000 1.051 62 K CA 0.687 56.745 56.287 -0.383 0.000 0.970 62 K CB 0.033 32.259 32.500 -0.458 0.000 0.755 62 K HN -0.011 nan 8.250 nan 0.000 0.465 63 F N 0.865 120.784 119.950 -0.053 0.000 2.471 63 F HA 0.360 4.886 4.527 -0.001 0.000 0.318 63 F C -1.955 173.694 175.800 -0.250 0.000 1.308 63 F CA -2.608 55.317 58.000 -0.125 0.000 1.162 63 F CB 1.369 40.229 39.000 -0.234 0.000 1.383 63 F HN -0.036 nan 8.300 nan 0.000 0.552 64 P HA -0.296 nan 4.420 nan 0.000 0.217 64 P C 1.722 179.017 177.300 -0.007 0.000 1.158 64 P CA 1.956 65.071 63.100 0.025 0.000 0.887 64 P CB -0.253 31.488 31.700 0.069 0.000 0.792 65 Y N -1.166 119.182 120.300 0.079 0.000 2.315 65 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 65 Y C 2.069 177.982 175.900 0.022 0.000 1.154 65 Y CA 0.685 58.813 58.100 0.047 0.000 1.229 65 Y CB -1.894 36.608 38.460 0.071 0.000 0.980 65 Y HN -0.150 nan 8.280 nan 0.000 0.540 66 L N 0.844 121.675 121.223 -0.654 0.000 2.089 66 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 66 L C 2.375 179.100 176.870 -0.242 0.000 1.079 66 L CA 2.290 56.864 54.840 -0.443 0.000 0.758 66 L CB -0.970 40.785 42.059 -0.506 0.000 0.891 66 L HN 0.570 nan 8.230 nan 0.000 0.433 67 T N -4.041 110.372 114.554 -0.236 0.000 3.148 67 T HA 0.031 4.380 4.350 -0.001 0.000 0.253 67 T C 0.930 175.578 174.700 -0.087 0.000 1.134 67 T CA -0.132 61.836 62.100 -0.220 0.000 1.051 67 T CB 0.030 68.726 68.868 -0.286 0.000 0.959 67 T HN 0.094 nan 8.240 nan 0.000 0.525 68 Q N 2.162 121.902 119.800 -0.100 0.000 2.312 68 Q HA 0.374 4.713 4.340 -0.001 0.000 0.236 68 Q C -2.539 173.227 176.000 -0.389 0.000 0.965 68 Q CA -2.537 53.161 55.803 -0.174 0.000 0.894 68 Q CB 0.443 29.136 28.738 -0.075 0.000 1.225 68 Q HN 0.200 nan 8.270 nan 0.000 0.478 69 P HA 0.048 nan 4.420 nan 0.000 0.269 69 P C 0.445 177.546 177.300 -0.331 0.000 1.215 69 P CA 0.706 63.272 63.100 -0.891 0.000 0.780 69 P CB 0.363 31.657 31.700 -0.676 0.000 0.898 70 G N -0.500 108.194 108.800 -0.177 0.000 2.184 70 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.264 70 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.264 70 G C 0.140 175.056 174.900 0.026 0.000 0.975 70 G CA -0.092 44.990 45.100 -0.030 0.000 0.642 70 G HN 0.548 nan 8.290 nan 0.000 0.536 71 Q N -1.185 118.631 119.800 0.027 0.000 2.333 71 Q HA 0.670 5.009 4.340 -0.001 0.000 0.266 71 Q C 1.394 177.438 176.000 0.074 0.000 1.053 71 Q CA -0.904 54.941 55.803 0.070 0.000 0.890 71 Q CB 0.892 29.664 28.738 0.057 0.000 1.337 71 Q HN 0.292 nan 8.270 nan 0.000 0.474 72 M N -0.031 119.596 119.600 0.045 0.000 2.495 72 M HA 0.156 4.635 4.480 -0.001 0.000 0.237 72 M C 0.972 177.197 176.300 -0.124 0.000 1.131 72 M CA 0.335 55.642 55.300 0.011 0.000 1.032 72 M CB 0.439 33.100 32.600 0.101 0.000 1.513 72 M HN 0.681 nan 8.290 nan 0.000 0.488 73 G N -0.602 108.089 108.800 -0.181 0.000 3.707 73 G HA2 0.094 4.053 3.960 -0.001 0.000 0.286 73 G HA3 0.094 4.053 3.960 -0.001 0.000 0.286 73 G C -0.840 173.909 174.900 -0.252 0.000 1.112 73 G CA -0.088 44.848 45.100 -0.274 0.000 0.861 73 G HN 0.283 nan 8.290 nan 0.000 0.534 74 Y N 0.854 121.020 120.300 -0.223 0.000 2.446 74 Y HA 0.560 5.109 4.550 -0.001 0.000 0.345 74 Y C 0.448 176.278 175.900 -0.117 0.000 0.984 74 Y CA -0.152 57.840 58.100 -0.179 0.000 1.058 74 Y CB 1.925 40.312 38.460 -0.122 0.000 1.220 74 Y HN 0.596 nan 8.280 nan 0.000 0.455 75 G N 4.408 112.688 108.800 -0.866 0.000 2.733 75 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 75 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 75 G C -0.121 174.594 174.900 -0.308 0.000 1.373 75 G CA -0.226 44.503 45.100 -0.618 0.000 0.838 75 G HN 0.653 nan 8.290 nan 0.000 0.588 76 D N 0.181 120.443 120.400 -0.230 0.000 2.178 76 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 76 D C 2.514 178.757 176.300 -0.094 0.000 0.980 76 D CA 2.026 55.941 54.000 -0.142 0.000 0.842 76 D CB -0.145 40.590 40.800 -0.107 0.000 0.948 76 D HN 0.489 nan 8.370 nan 0.000 0.472 77 T N 0.794 115.299 114.554 -0.083 0.000 2.894 77 T HA -0.039 4.310 4.350 -0.001 0.000 0.258 77 T C 1.655 176.338 174.700 -0.029 0.000 1.043 77 T CA 0.504 62.579 62.100 -0.042 0.000 1.141 77 T CB 0.009 68.862 68.868 -0.025 0.000 0.873 77 T HN 0.069 nan 8.240 nan 0.000 0.449 78 N N 1.795 120.472 118.700 -0.038 0.000 2.039 78 N HA -0.069 4.670 4.740 -0.001 0.000 0.193 78 N C 2.066 177.562 175.510 -0.022 0.000 1.044 78 N CA 1.154 54.190 53.050 -0.023 0.000 0.847 78 N CB -0.408 38.058 38.487 -0.035 0.000 1.030 78 N HN 0.482 nan 8.380 nan 0.000 0.422 79 Q N 0.382 120.157 119.800 -0.041 0.000 2.181 79 Q HA -0.031 4.308 4.340 -0.001 0.000 0.205 79 Q C 1.992 177.998 176.000 0.009 0.000 0.980 79 Q CA 1.359 57.174 55.803 0.019 0.000 0.862 79 Q CB -0.142 28.582 28.738 -0.024 0.000 0.905 79 Q HN 0.397 nan 8.270 nan 0.000 0.429 80 A N 1.461 124.270 122.820 -0.019 0.000 1.873 80 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 80 A C 1.922 179.497 177.584 -0.016 0.000 1.186 80 A CA 1.281 53.306 52.037 -0.019 0.000 0.616 80 A CB -0.232 18.753 19.000 -0.024 0.000 0.823 80 A HN 0.140 nan 8.150 nan 0.000 0.442 81 K N -1.107 119.289 120.400 -0.007 0.000 2.365 81 K HA -0.070 4.249 4.320 -0.001 0.000 0.199 81 K C 1.982 178.594 176.600 0.021 0.000 1.045 81 K CA 0.812 57.102 56.287 0.004 0.000 0.962 81 K CB -0.373 32.137 32.500 0.016 0.000 0.759 81 K HN 0.598 nan 8.250 nan 0.000 0.469 82 C N 0.381 119.688 119.300 0.011 0.000 2.508 82 C HA 0.012 4.471 4.460 -0.001 0.000 0.280 82 C C 2.787 177.767 174.990 -0.016 0.000 1.262 82 C CA 1.146 60.162 59.018 -0.003 0.000 1.706 82 C CB -0.756 26.950 27.740 -0.056 0.000 2.078 82 C HN 0.550 nan 8.230 nan 0.000 0.480 83 A N 0.906 123.706 122.820 -0.033 0.000 1.903 83 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 83 A C 2.381 179.936 177.584 -0.049 0.000 1.191 83 A CA 2.290 54.303 52.037 -0.040 0.000 0.638 83 A CB -0.962 18.018 19.000 -0.033 0.000 0.823 83 A HN 0.761 nan 8.150 nan 0.000 0.451 84 R N -0.572 119.881 120.500 -0.079 0.000 2.083 84 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 84 R C 1.549 177.667 176.300 -0.303 0.000 1.137 84 R CA 2.146 58.126 56.100 -0.201 0.000 0.951 84 R CB -0.498 29.688 30.300 -0.191 0.000 0.851 84 R HN 0.483 nan 8.270 nan 0.000 0.434 85 D N 0.306 120.663 120.400 -0.072 0.000 2.117 85 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 85 D C 1.942 178.448 176.300 0.342 0.000 0.987 85 D CA 1.289 55.389 54.000 0.167 0.000 0.829 85 D CB -0.159 40.886 40.800 0.408 0.000 0.961 85 D HN 0.312 nan 8.370 nan 0.000 0.460 86 I N 0.234 120.939 120.570 0.225 0.000 2.226 86 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 86 I C 2.450 178.684 176.117 0.194 0.000 1.100 86 I CA 0.815 62.239 61.300 0.207 0.000 1.374 86 I CB -0.195 37.844 38.000 0.065 0.000 1.057 86 I HN -0.074 nan 8.210 nan 0.000 0.413 87 S N -0.149 115.597 115.700 0.076 0.000 2.370 87 S HA -0.261 4.208 4.470 -0.001 0.000 0.226 87 S C 1.984 176.651 174.600 0.111 0.000 1.033 87 S CA 1.622 59.844 58.200 0.037 0.000 1.011 87 S CB -0.471 62.705 63.200 -0.041 0.000 0.852 87 S HN 0.522 nan 8.310 nan 0.000 0.457 88 H N -1.529 117.630 119.070 0.148 0.000 2.319 88 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 88 H C 1.980 177.439 175.328 0.218 0.000 1.092 88 H CA 2.117 58.264 56.048 0.166 0.000 1.302 88 H CB -0.231 29.662 29.762 0.217 0.000 1.373 88 H HN 0.484 nan 8.280 nan 0.000 0.497 89 Y N 0.043 120.510 120.300 0.277 0.000 2.145 89 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 89 Y C 2.564 178.537 175.900 0.121 0.000 1.145 89 Y CA 0.796 59.025 58.100 0.216 0.000 1.148 89 Y CB -0.229 38.338 38.460 0.178 0.000 0.981 89 Y HN 0.120 nan 8.280 nan 0.000 0.507 90 L N 0.248 121.601 121.223 0.217 0.000 2.083 90 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 90 L C 2.513 179.323 176.870 -0.100 0.000 1.083 90 L CA 1.581 56.461 54.840 0.066 0.000 0.752 90 L CB -0.484 41.597 42.059 0.036 0.000 0.899 90 L HN 0.065 nan 8.230 nan 0.000 0.433 91 R N -1.610 118.766 120.500 -0.206 0.000 2.073 91 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 91 R C 2.132 177.839 176.300 -0.988 0.000 1.134 91 R CA 1.940 57.664 56.100 -0.626 0.000 0.952 91 R CB -0.349 29.539 30.300 -0.687 0.000 0.850 91 R HN 0.308 nan 8.270 nan 0.000 0.433 92 F N 0.112 119.798 119.950 -0.439 0.000 2.456 92 F HA 0.022 4.548 4.527 -0.001 0.000 0.298 92 F C 1.914 177.585 175.800 -0.215 0.000 1.104 92 F CA 0.653 58.446 58.000 -0.345 0.000 1.435 92 F CB -0.058 38.828 39.000 -0.189 0.000 1.078 92 F HN 0.012 nan 8.300 nan 0.000 0.546 93 I N -0.188 120.368 120.570 -0.022 0.000 2.179 93 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 93 I C 2.701 178.722 176.117 -0.160 0.000 1.088 93 I CA 1.901 63.173 61.300 -0.047 0.000 1.357 93 I CB -0.801 37.237 38.000 0.062 0.000 1.051 93 I HN 0.214 nan 8.210 nan 0.000 0.409 94 T N -1.014 113.436 114.554 -0.173 0.000 2.759 94 T HA -0.238 4.111 4.350 -0.001 0.000 0.269 94 T C 1.914 176.571 174.700 -0.070 0.000 1.042 94 T CA 1.329 63.345 62.100 -0.140 0.000 1.140 94 T CB -0.650 68.125 68.868 -0.155 0.000 0.864 94 T HN 0.181 nan 8.240 nan 0.000 0.455 95 Y N 2.130 122.314 120.300 -0.193 0.000 2.145 95 Y HA 0.069 4.618 4.550 -0.002 0.000 0.286 95 Y C 3.289 179.066 175.900 -0.205 0.000 1.145 95 Y CA 0.297 58.284 58.100 -0.188 0.000 1.148 95 Y CB -1.219 37.122 38.460 -0.199 0.000 0.981 95 Y HN 0.260 nan 8.280 nan 0.000 0.507 96 S N 0.249 115.876 115.700 -0.121 0.000 2.383 96 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 96 S C 2.234 176.482 174.600 -0.588 0.000 1.030 96 S CA 1.171 59.120 58.200 -0.419 0.000 1.002 96 S CB -0.664 62.093 63.200 -0.737 0.000 0.829 96 S HN 0.325 nan 8.310 nan 0.000 0.467 97 L N 0.874 121.794 121.223 -0.504 0.000 1.994 97 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 97 L C 2.323 179.146 176.870 -0.079 0.000 1.071 97 L CA 1.059 55.762 54.840 -0.229 0.000 0.745 97 L CB -0.646 41.360 42.059 -0.088 0.000 0.892 97 L HN 0.201 nan 8.230 nan 0.000 0.431 98 V N -0.299 119.581 119.914 -0.057 0.000 2.515 98 V HA -0.222 3.898 4.120 -0.001 0.000 0.250 98 V C 2.534 178.614 176.094 -0.024 0.000 1.058 98 V CA 1.661 63.951 62.300 -0.017 0.000 1.064 98 V CB -0.813 31.011 31.823 0.002 0.000 0.675 98 V HN 0.479 nan 8.190 nan 0.000 0.461 99 A N -0.499 122.292 122.820 -0.049 0.000 2.021 99 A HA 0.369 4.688 4.320 -0.001 0.000 0.216 99 A C 1.930 179.490 177.584 -0.041 0.000 1.163 99 A CA 1.114 53.124 52.037 -0.045 0.000 0.676 99 A CB -0.372 18.599 19.000 -0.048 0.000 0.818 99 A HN 1.311 nan 8.150 nan 0.000 0.453 100 G N -2.191 106.592 108.800 -0.028 0.000 2.203 100 G HA2 0.371 4.330 3.960 -0.001 0.000 0.231 100 G HA3 0.371 4.330 3.960 -0.001 0.000 0.231 100 G C 0.596 175.508 174.900 0.018 0.000 1.058 100 G CA 0.331 45.427 45.100 -0.006 0.000 0.781 100 G HN 2.059 nan 8.290 nan 0.000 0.496 101 G N -2.287 106.547 108.800 0.057 0.000 2.316 101 G HA2 0.639 4.599 3.960 -0.001 0.000 0.296 101 G HA3 0.639 4.599 3.960 -0.001 0.000 0.296 101 G C 0.515 175.448 174.900 0.055 0.000 1.399 101 G CA 0.814 45.957 45.100 0.071 0.000 0.833 101 G HN 1.488 nan 8.290 nan 0.000 0.565 102 T N -1.799 112.762 114.554 0.011 0.000 3.129 102 T HA 0.268 4.618 4.350 -0.001 0.000 0.251 102 T C 2.334 177.026 174.700 -0.012 0.000 1.117 102 T CA 1.593 63.643 62.100 -0.082 0.000 1.034 102 T CB 0.177 68.784 68.868 -0.435 0.000 0.968 102 T HN 1.437 nan 8.240 nan 0.000 0.526 103 G N 3.010 111.818 108.800 0.014 0.000 2.599 103 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 103 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 103 G C -0.590 174.373 174.900 0.105 0.000 1.193 103 G CA 1.033 46.164 45.100 0.052 0.000 0.778 103 G HN 0.470 nan 8.290 nan 0.000 0.589 104 P HA -0.023 nan 4.420 nan 0.000 0.216 104 P C 2.101 179.486 177.300 0.143 0.000 1.150 104 P CA 0.699 63.936 63.100 0.228 0.000 0.837 104 P CB -0.111 31.761 31.700 0.286 0.000 0.786 105 L N -0.604 120.679 121.223 0.099 0.000 2.027 105 L HA -0.173 4.167 4.340 -0.001 0.000 0.206 105 L C 2.064 178.965 176.870 0.051 0.000 1.074 105 L CA 1.557 56.429 54.840 0.054 0.000 0.745 105 L CB -1.021 41.153 42.059 0.190 0.000 0.898 105 L HN -0.045 nan 8.230 nan 0.000 0.433 106 D N 0.086 120.557 120.400 0.118 0.000 2.104 106 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 106 D C 1.717 178.022 176.300 0.008 0.000 0.994 106 D CA 1.470 55.528 54.000 0.098 0.000 0.830 106 D CB -0.253 40.613 40.800 0.111 0.000 0.959 106 D HN 0.327 nan 8.370 nan 0.000 0.452 107 D N -1.145 119.265 120.400 0.016 0.000 2.194 107 D HA -0.052 4.588 4.640 -0.001 0.000 0.204 107 D C 1.568 177.729 176.300 -0.231 0.000 0.964 107 D CA 0.706 54.656 54.000 -0.083 0.000 0.846 107 D CB -0.175 40.596 40.800 -0.049 0.000 0.962 107 D HN 0.371 nan 8.370 nan 0.000 0.490 108 Y N -0.867 119.219 120.300 -0.355 0.000 2.462 108 Y HA 0.353 4.902 4.550 -0.001 0.000 0.253 108 Y C 1.866 177.400 175.900 -0.609 0.000 1.095 108 Y CA 0.037 57.802 58.100 -0.559 0.000 1.283 108 Y CB 0.910 38.724 38.460 -1.076 0.000 1.138 108 Y HN -0.122 nan 8.280 nan 0.000 0.522 109 I N -2.541 117.798 120.570 -0.385 0.000 4.033 109 I HA -0.050 4.119 4.170 -0.001 0.000 0.296 109 I C 1.626 177.619 176.117 -0.207 0.000 1.210 109 I CA 0.213 61.292 61.300 -0.368 0.000 1.341 109 I CB 0.138 37.816 38.000 -0.535 0.000 1.369 109 I HN -0.174 nan 8.210 nan 0.000 0.453 110 V N 1.689 121.528 119.914 -0.124 0.000 2.283 110 V HA -0.022 4.097 4.120 -0.001 0.000 0.243 110 V C 1.447 177.501 176.094 -0.066 0.000 1.039 110 V CA 1.116 63.378 62.300 -0.064 0.000 1.016 110 V CB -0.799 31.023 31.823 -0.001 0.000 0.650 110 V HN 0.380 nan 8.190 nan 0.000 0.449 111 A N 0.381 123.160 122.820 -0.069 0.000 2.553 111 A HA 0.396 4.715 4.320 -0.001 0.000 0.258 111 A C 1.546 179.087 177.584 -0.073 0.000 1.069 111 A CA 0.856 52.853 52.037 -0.067 0.000 0.767 111 A CB -0.979 17.974 19.000 -0.079 0.000 0.997 111 A HN 1.478 nan 8.150 nan 0.000 0.512 112 G N 1.506 110.274 108.800 -0.052 0.000 2.195 112 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 112 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 112 G C 0.864 175.745 174.900 -0.030 0.000 0.984 112 G CA 0.662 45.739 45.100 -0.040 0.000 0.633 112 G HN 1.456 nan 8.290 nan 0.000 0.525 113 L N 1.057 122.253 121.223 -0.046 0.000 1.978 113 L HA -0.030 4.309 4.340 -0.001 0.000 0.218 113 L C 2.785 179.643 176.870 -0.021 0.000 1.075 113 L CA 3.276 58.090 54.840 -0.044 0.000 0.767 113 L CB -0.771 41.255 42.059 -0.054 0.000 0.890 113 L HN 0.479 nan 8.230 nan 0.000 0.434 114 R N -0.772 119.715 120.500 -0.022 0.000 2.075 114 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 114 R C 2.100 178.398 176.300 -0.003 0.000 1.126 114 R CA 1.559 57.648 56.100 -0.017 0.000 0.963 114 R CB -0.334 29.952 30.300 -0.023 0.000 0.858 114 R HN 0.484 nan 8.270 nan 0.000 0.435 115 E N 0.103 120.302 120.200 -0.002 0.000 2.051 115 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 115 E C 2.016 178.637 176.600 0.035 0.000 0.991 115 E CA 1.396 57.798 56.400 0.003 0.000 0.799 115 E CB -0.084 29.615 29.700 -0.002 0.000 0.748 115 E HN 0.051 nan 8.360 nan 0.000 0.449 116 V N 1.680 121.639 119.914 0.075 0.000 2.261 116 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 116 V C 1.730 177.974 176.094 0.250 0.000 1.047 116 V CA 1.923 64.341 62.300 0.197 0.000 1.015 116 V CB -0.578 31.349 31.823 0.173 0.000 0.642 116 V HN 0.269 nan 8.190 nan 0.000 0.446 117 N N 0.000 118.779 118.700 0.131 0.000 2.166 117 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 117 N C 1.927 177.489 175.510 0.087 0.000 1.019 117 N CA 1.305 54.425 53.050 0.117 0.000 0.856 117 N CB -0.457 38.046 38.487 0.026 0.000 0.993 117 N HN 0.417 nan 8.380 nan 0.000 0.426 118 R N 0.239 120.761 120.500 0.037 0.000 2.075 118 R HA -0.009 4.330 4.340 -0.001 0.000 0.232 118 R C 1.421 177.709 176.300 -0.020 0.000 1.126 118 R CA 1.423 57.521 56.100 -0.002 0.000 0.963 118 R CB -0.161 30.128 30.300 -0.018 0.000 0.858 118 R HN 0.156 nan 8.270 nan 0.000 0.435 119 T N 0.037 114.557 114.554 -0.056 0.000 2.867 119 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 119 T C 0.900 175.416 174.700 -0.307 0.000 1.057 119 T CA 1.078 63.045 62.100 -0.223 0.000 1.136 119 T CB -0.105 68.531 68.868 -0.387 0.000 0.874 119 T HN 0.151 nan 8.240 nan 0.000 0.466 120 F N 1.412 121.385 119.950 0.039 0.000 2.727 120 F HA 0.334 4.861 4.527 -0.001 0.000 0.302 120 F C 0.823 176.672 175.800 0.082 0.000 1.097 120 F CA -0.705 57.335 58.000 0.068 0.000 1.330 120 F CB -0.418 38.636 39.000 0.090 0.000 1.084 120 F HN 0.061 nan 8.300 nan 0.000 0.578 121 N N 1.338 120.133 118.700 0.159 0.000 2.740 121 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 121 N C -0.829 174.736 175.510 0.091 0.000 1.062 121 N CA 0.460 53.572 53.050 0.103 0.000 0.704 121 N CB -1.713 36.846 38.487 0.120 0.000 0.968 121 N HN 0.292 nan 8.380 nan 0.000 0.547 122 L N 0.755 122.005 121.223 0.046 0.000 2.257 122 L HA 0.285 4.624 4.340 -0.001 0.000 0.290 122 L C 0.519 177.099 176.870 -0.483 0.000 1.044 122 L CA -0.498 54.257 54.840 -0.143 0.000 0.810 122 L CB 1.355 43.551 42.059 0.227 0.000 1.193 122 L HN -0.034 nan 8.230 nan 0.000 0.425 123 S N 4.462 119.394 115.700 -1.280 0.000 2.505 123 S HA 0.172 4.641 4.470 -0.001 0.000 0.276 123 S C -1.450 172.744 174.600 -0.676 0.000 1.274 123 S CA -1.096 56.509 58.200 -0.992 0.000 1.053 123 S CB 0.996 63.450 63.200 -1.242 0.000 0.919 123 S HN 0.488 nan 8.310 nan 0.000 0.490 124 P HA -0.108 nan 4.420 nan 0.000 0.218 124 P C 1.165 178.452 177.300 -0.022 0.000 1.146 124 P CA 1.011 64.096 63.100 -0.025 0.000 0.813 124 P CB -0.054 31.627 31.700 -0.032 0.000 0.778 125 S N -0.965 114.639 115.700 -0.159 0.000 2.383 125 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 125 S C 1.674 176.359 174.600 0.142 0.000 1.030 125 S CA 1.129 59.327 58.200 -0.003 0.000 1.002 125 S CB -0.913 62.276 63.200 -0.019 0.000 0.829 125 S HN 0.221 nan 8.310 nan 0.000 0.467 126 W N 0.867 122.084 121.300 -0.139 0.000 2.333 126 W HA -0.063 4.596 4.660 -0.001 0.000 0.316 126 W C 2.094 178.505 176.519 -0.179 0.000 1.215 126 W CA 0.321 57.545 57.345 -0.201 0.000 1.278 126 W CB -1.755 27.431 29.460 -0.458 0.000 1.154 126 W HN 0.381 nan 8.180 nan 0.000 0.486 127 Y N 0.047 120.434 120.300 0.144 0.000 2.224 127 Y HA -0.150 4.399 4.550 -0.001 0.000 0.289 127 Y C 2.531 178.394 175.900 -0.062 0.000 1.146 127 Y CA 1.370 59.444 58.100 -0.045 0.000 1.182 127 Y CB -1.180 37.186 38.460 -0.157 0.000 0.983 127 Y HN -0.160 nan 8.280 nan 0.000 0.524 128 I N -0.392 120.267 120.570 0.148 0.000 2.286 128 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 128 I C 2.183 178.363 176.117 0.106 0.000 1.115 128 I CA 1.449 62.812 61.300 0.106 0.000 1.392 128 I CB -0.178 37.884 38.000 0.103 0.000 1.065 128 I HN 0.129 nan 8.210 nan 0.000 0.418 129 E N 0.808 121.094 120.200 0.144 0.000 2.112 129 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 129 E C 2.189 178.839 176.600 0.083 0.000 0.979 129 E CA 1.138 57.616 56.400 0.131 0.000 0.814 129 E CB -0.167 29.660 29.700 0.212 0.000 0.762 129 E HN 0.411 nan 8.360 nan 0.000 0.460 130 A N 0.270 123.118 122.820 0.046 0.000 1.908 130 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 130 A C 2.155 179.777 177.584 0.063 0.000 1.181 130 A CA 1.399 53.444 52.037 0.013 0.000 0.627 130 A CB -0.669 18.300 19.000 -0.051 0.000 0.818 130 A HN 0.282 nan 8.150 nan 0.000 0.445 131 L N -1.093 120.159 121.223 0.049 0.000 2.131 131 L HA -0.108 4.231 4.340 -0.001 0.000 0.206 131 L C 2.537 179.448 176.870 0.069 0.000 1.087 131 L CA 1.279 56.154 54.840 0.057 0.000 0.767 131 L CB -0.364 41.726 42.059 0.051 0.000 0.917 131 L HN 0.301 nan 8.230 nan 0.000 0.441 132 K N -0.853 119.593 120.400 0.077 0.000 2.063 132 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 132 K C 2.176 178.821 176.600 0.076 0.000 1.048 132 K CA 1.436 57.765 56.287 0.070 0.000 0.928 132 K CB -0.350 32.193 32.500 0.072 0.000 0.713 132 K HN 0.402 nan 8.250 nan 0.000 0.442 133 H N 0.960 120.032 119.070 0.002 0.000 2.321 133 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 133 H C 2.086 177.413 175.328 -0.002 0.000 1.087 133 H CA 1.506 57.548 56.048 -0.008 0.000 1.319 133 H CB 0.050 29.796 29.762 -0.027 0.000 1.379 133 H HN 0.117 nan 8.280 nan 0.000 0.501 134 I N 0.885 121.440 120.570 -0.026 0.000 2.264 134 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 134 I C 2.808 178.876 176.117 -0.082 0.000 1.111 134 I CA 1.224 62.480 61.300 -0.073 0.000 1.382 134 I CB -0.269 37.744 38.000 0.022 0.000 1.060 134 I HN 0.240 nan 8.210 nan 0.000 0.418 135 K N 0.990 121.369 120.400 -0.034 0.000 2.097 135 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 135 K C 2.136 178.705 176.600 -0.051 0.000 1.050 135 K CA 1.430 57.706 56.287 -0.018 0.000 0.938 135 K CB -0.308 32.201 32.500 0.015 0.000 0.718 135 K HN 0.391 nan 8.250 nan 0.000 0.442 136 G N 1.714 110.461 108.800 -0.087 0.000 2.446 136 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 136 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 136 G C 1.431 176.257 174.900 -0.123 0.000 1.168 136 G CA 0.671 45.713 45.100 -0.097 0.000 0.771 136 G HN 0.185 nan 8.290 nan 0.000 0.551 137 K N 0.251 120.525 120.400 -0.210 0.000 2.103 137 K HA 0.056 4.376 4.320 -0.001 0.000 0.204 137 K C 2.510 179.057 176.600 -0.088 0.000 1.052 137 K CA 0.503 56.691 56.287 -0.164 0.000 0.945 137 K CB -0.789 31.573 32.500 -0.230 0.000 0.722 137 K HN 0.264 nan 8.250 nan 0.000 0.443 138 V N 1.344 121.215 119.914 -0.073 0.000 3.026 138 V HA -0.141 3.978 4.120 -0.001 0.000 0.265 138 V C 2.257 178.338 176.094 -0.021 0.000 1.121 138 V CA 1.769 64.049 62.300 -0.033 0.000 1.142 138 V CB -1.078 30.738 31.823 -0.013 0.000 0.730 138 V HN 0.391 nan 8.190 nan 0.000 0.503 139 G N -0.346 108.437 108.800 -0.029 0.000 2.470 139 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 139 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 139 G C 1.494 176.385 174.900 -0.014 0.000 1.121 139 G CA 1.193 46.282 45.100 -0.018 0.000 0.766 139 G HN 0.593 nan 8.290 nan 0.000 0.553 140 S N -0.882 114.806 115.700 -0.019 0.000 2.603 140 S HA 0.153 4.622 4.470 -0.001 0.000 0.232 140 S C 1.727 176.321 174.600 -0.011 0.000 1.016 140 S CA -0.215 57.977 58.200 -0.014 0.000 0.976 140 S CB 0.602 63.792 63.200 -0.016 0.000 0.921 140 S HN 0.398 nan 8.310 nan 0.000 0.516 141 Q N 0.548 120.341 119.800 -0.012 0.000 2.302 141 Q HA 0.314 4.653 4.340 -0.001 0.000 0.202 141 Q C 0.056 176.055 176.000 -0.001 0.000 0.936 141 Q CA 0.713 56.512 55.803 -0.007 0.000 0.886 141 Q CB 0.330 29.062 28.738 -0.009 0.000 0.986 141 Q HN 0.417 nan 8.270 nan 0.000 0.487 142 L N -1.126 120.098 121.223 0.001 0.000 2.303 142 L HA 0.610 4.950 4.340 -0.001 0.000 0.256 142 L C -0.504 176.369 176.870 0.006 0.000 1.034 142 L CA -0.871 53.973 54.840 0.006 0.000 0.832 142 L CB 2.249 44.315 42.059 0.012 0.000 1.403 142 L HN -0.085 nan 8.230 nan 0.000 0.419 143 S N -0.800 114.905 115.700 0.008 0.000 2.636 143 S HA 0.843 5.313 4.470 -0.001 0.000 0.268 143 S C -0.222 174.384 174.600 0.010 0.000 1.159 143 S CA -0.002 58.202 58.200 0.008 0.000 0.815 143 S CB 1.293 64.496 63.200 0.005 0.000 1.130 143 S HN 1.575 nan 8.310 nan 0.000 0.471 144 G N 1.613 110.418 108.800 0.009 0.000 2.575 144 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.267 144 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.267 144 G C 0.495 175.403 174.900 0.013 0.000 1.264 144 G CA 0.716 45.822 45.100 0.010 0.000 0.935 144 G HN 0.918 nan 8.290 nan 0.000 0.568 145 Q N 0.690 120.499 119.800 0.014 0.000 2.226 145 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 145 Q C 0.432 176.447 176.000 0.025 0.000 0.975 145 Q CA 2.391 58.204 55.803 0.017 0.000 0.866 145 Q CB -1.334 27.415 28.738 0.018 0.000 0.915 145 Q HN 0.519 nan 8.270 nan 0.000 0.440 146 P HA -0.133 nan 4.420 nan 0.000 0.217 146 P C 1.533 178.855 177.300 0.037 0.000 1.150 146 P CA 0.727 63.848 63.100 0.035 0.000 0.832 146 P CB -0.049 31.668 31.700 0.028 0.000 0.787 147 L N -0.652 120.587 121.223 0.026 0.000 2.056 147 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 147 L C 2.037 178.923 176.870 0.025 0.000 1.078 147 L CA 2.202 57.057 54.840 0.024 0.000 0.749 147 L CB -1.785 40.283 42.059 0.015 0.000 0.901 147 L HN -0.073 nan 8.230 nan 0.000 0.433 148 T N -0.276 114.288 114.554 0.017 0.000 2.759 148 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 148 T C 1.749 176.450 174.700 0.002 0.000 1.042 148 T CA 1.554 63.657 62.100 0.006 0.000 1.140 148 T CB -0.146 68.721 68.868 -0.001 0.000 0.864 148 T HN 0.377 nan 8.240 nan 0.000 0.455 149 E N 0.933 121.150 120.200 0.029 0.000 2.047 149 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 149 E C 2.658 179.340 176.600 0.137 0.000 0.987 149 E CA 1.126 57.565 56.400 0.066 0.000 0.799 149 E CB -0.507 29.264 29.700 0.119 0.000 0.752 149 E HN 0.485 nan 8.360 nan 0.000 0.449 150 A N 2.188 125.083 122.820 0.125 0.000 1.892 150 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 150 A C 1.963 179.621 177.584 0.123 0.000 1.188 150 A CA 1.888 54.008 52.037 0.139 0.000 0.631 150 A CB -0.645 18.404 19.000 0.081 0.000 0.822 150 A HN 0.172 nan 8.150 nan 0.000 0.447 151 N N 0.437 119.177 118.700 0.066 0.000 2.069 151 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 151 N C 1.933 177.460 175.510 0.029 0.000 1.031 151 N CA 1.724 54.801 53.050 0.045 0.000 0.852 151 N CB -0.785 37.714 38.487 0.021 0.000 1.018 151 N HN 0.481 nan 8.380 nan 0.000 0.423 152 A N 0.508 123.301 122.820 -0.045 0.000 1.884 152 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 152 A C 1.964 179.457 177.584 -0.151 0.000 1.197 152 A CA 1.589 53.523 52.037 -0.172 0.000 0.637 152 A CB -1.105 17.665 19.000 -0.384 0.000 0.827 152 A HN 0.379 nan 8.150 nan 0.000 0.450 153 Y N -0.506 119.840 120.300 0.076 0.000 2.337 153 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 153 Y C 2.228 178.230 175.900 0.171 0.000 1.123 153 Y CA 0.756 58.922 58.100 0.109 0.000 1.201 153 Y CB -0.354 38.143 38.460 0.062 0.000 1.011 153 Y HN 0.212 nan 8.280 nan 0.000 0.545 154 I N -0.137 120.586 120.570 0.254 0.000 2.142 154 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 154 I C 1.837 178.062 176.117 0.180 0.000 1.078 154 I CA 1.525 62.946 61.300 0.202 0.000 1.343 154 I CB -0.364 37.717 38.000 0.135 0.000 1.046 154 I HN 0.160 nan 8.210 nan 0.000 0.405 155 D N 0.092 120.574 120.400 0.138 0.000 2.182 155 D HA -0.249 4.390 4.640 -0.001 0.000 0.201 155 D C 1.897 178.281 176.300 0.141 0.000 0.986 155 D CA 1.386 55.452 54.000 0.110 0.000 0.847 155 D CB -0.271 40.572 40.800 0.073 0.000 0.942 155 D HN 0.393 nan 8.370 nan 0.000 0.467 156 Y N 0.825 121.166 120.300 0.068 0.000 2.242 156 Y HA -0.225 4.324 4.550 -0.001 0.000 0.291 156 Y C 2.406 178.372 175.900 0.110 0.000 1.137 156 Y CA 1.154 59.300 58.100 0.077 0.000 1.181 156 Y CB -0.259 38.259 38.460 0.097 0.000 0.989 156 Y HN -0.003 nan 8.280 nan 0.000 0.527 157 C N 0.166 119.622 119.300 0.261 0.000 2.446 157 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 157 C C 2.723 177.779 174.990 0.110 0.000 1.275 157 C CA 1.112 60.261 59.018 0.218 0.000 1.727 157 C CB -1.304 26.651 27.740 0.359 0.000 2.010 157 C HN 0.586 nan 8.230 nan 0.000 0.486 158 I N 1.526 122.153 120.570 0.095 0.000 2.208 158 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 158 I C 2.264 178.387 176.117 0.010 0.000 1.097 158 I CA 1.419 62.753 61.300 0.057 0.000 1.363 158 I CB -0.660 37.376 38.000 0.059 0.000 1.051 158 I HN 0.471 nan 8.210 nan 0.000 0.413 159 N N 1.170 119.851 118.700 -0.031 0.000 2.188 159 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 159 N C 1.974 177.411 175.510 -0.121 0.000 1.018 159 N CA 1.487 54.490 53.050 -0.079 0.000 0.858 159 N CB -0.199 38.225 38.487 -0.106 0.000 0.989 159 N HN 0.331 nan 8.380 nan 0.000 0.426 160 A N 1.044 123.753 122.820 -0.185 0.000 1.986 160 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 160 A C 2.115 179.663 177.584 -0.061 0.000 1.171 160 A CA 1.115 53.058 52.037 -0.157 0.000 0.640 160 A CB -0.536 18.366 19.000 -0.163 0.000 0.811 160 A HN 0.230 nan 8.150 nan 0.000 0.451 161 L N -0.316 120.896 121.223 -0.018 0.000 2.592 161 L HA 0.116 4.455 4.340 -0.001 0.000 0.227 161 L C 0.527 177.394 176.870 -0.007 0.000 1.127 161 L CA -0.140 54.701 54.840 0.002 0.000 0.884 161 L CB 0.172 42.254 42.059 0.039 0.000 1.065 161 L HN 0.200 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.690 115.700 -0.016 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 162 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 162 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517