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 3pla_1_D DATA FIRST_RESID 7 DATA SEQUENCE ASYVKFEVPQ DLADKVLEAV RKAKESGKIK KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVQPEEIV AHLPLLCDEK KIPYVYVSSK KALGEACGLQ VATASAAILE DATA SEQUENCE PGEAKDLVDE IIKRVNEIKG KT 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.386 177.584 -0.330 0.000 1.274 7 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 7 A CB 0.000 18.713 19.000 -0.479 0.000 0.831 8 S N -0.414 115.139 115.700 -0.246 0.000 2.492 8 S HA 0.015 4.485 4.470 -0.000 0.000 0.218 8 S C 1.380 175.919 174.600 -0.102 0.000 1.016 8 S CA 1.288 59.408 58.200 -0.135 0.000 0.916 8 S CB -0.615 62.567 63.200 -0.030 0.000 0.791 8 S HN 1.707 nan 8.310 nan 0.000 0.513 9 Y N 1.477 121.735 120.300 -0.070 0.000 2.578 9 Y HA 0.551 5.101 4.550 -0.000 0.000 0.297 9 Y C 0.196 176.041 175.900 -0.092 0.000 1.176 9 Y CA -0.730 57.338 58.100 -0.053 0.000 1.315 9 Y CB -0.768 37.674 38.460 -0.029 0.000 1.031 9 Y HN 0.031 nan 8.280 nan 0.000 0.524 10 V N 2.637 122.200 119.914 -0.585 0.000 2.408 10 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 10 V C 0.670 176.501 176.094 -0.438 0.000 1.047 10 V CA -0.364 61.424 62.300 -0.853 0.000 0.937 10 V CB 1.146 32.327 31.823 -1.071 0.000 0.999 10 V HN 0.144 nan 8.190 nan 0.000 0.472 11 K N 4.198 124.466 120.400 -0.220 0.000 2.137 11 K HA 0.202 4.522 4.320 -0.000 0.000 0.202 11 K C 0.213 176.858 176.600 0.074 0.000 1.052 11 K CA 1.076 57.387 56.287 0.040 0.000 0.961 11 K CB 0.067 32.770 32.500 0.339 0.000 0.741 11 K HN 0.704 nan 8.250 nan 0.000 0.452 12 F N -1.803 118.215 119.950 0.113 0.000 2.675 12 F HA 0.608 5.135 4.527 -0.000 0.000 0.324 12 F C -0.684 175.127 175.800 0.017 0.000 1.106 12 F CA -1.751 56.285 58.000 0.060 0.000 0.970 12 F CB 0.876 39.925 39.000 0.082 0.000 1.385 12 F HN -0.371 nan 8.300 nan 0.000 0.489 13 E N 0.852 121.227 120.200 0.292 0.000 2.146 13 E HA 0.547 4.897 4.350 -0.000 0.000 0.282 13 E C -1.500 175.240 176.600 0.233 0.000 0.989 13 E CA -0.522 55.971 56.400 0.155 0.000 0.799 13 E CB 1.413 31.163 29.700 0.083 0.000 1.088 13 E HN 0.599 nan 8.360 nan 0.000 0.397 14 V N 7.316 127.340 119.914 0.183 0.000 2.328 14 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 14 V C -2.009 174.146 176.094 0.100 0.000 1.021 14 V CA -1.762 60.650 62.300 0.186 0.000 0.838 14 V CB 0.916 32.873 31.823 0.224 0.000 0.999 14 V HN 0.741 nan 8.190 nan 0.000 0.447 15 P HA 0.260 nan 4.420 nan 0.000 0.275 15 P C 0.679 178.007 177.300 0.046 0.000 1.228 15 P CA -0.337 62.793 63.100 0.049 0.000 0.786 15 P CB 0.743 32.466 31.700 0.038 0.000 0.927 16 Q N 0.727 120.547 119.800 0.034 0.000 2.234 16 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 16 Q C 1.149 177.167 176.000 0.030 0.000 0.980 16 Q CA 1.453 57.275 55.803 0.031 0.000 0.869 16 Q CB -0.103 28.649 28.738 0.022 0.000 0.912 16 Q HN 0.556 nan 8.270 nan 0.000 0.436 17 D N 0.491 120.906 120.400 0.026 0.000 2.097 17 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 17 D C 1.874 178.190 176.300 0.026 0.000 0.989 17 D CA 0.806 54.819 54.000 0.022 0.000 0.827 17 D CB -0.254 40.556 40.800 0.017 0.000 0.966 17 D HN 0.189 nan 8.370 nan 0.000 0.456 18 L N 1.393 122.637 121.223 0.034 0.000 2.056 18 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 18 L C 2.442 179.342 176.870 0.049 0.000 1.078 18 L CA 1.545 56.409 54.840 0.041 0.000 0.749 18 L CB -0.809 41.282 42.059 0.053 0.000 0.901 18 L HN 0.009 nan 8.230 nan 0.000 0.433 19 A N -0.875 121.979 122.820 0.057 0.000 1.948 19 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 19 A C 1.980 179.590 177.584 0.043 0.000 1.177 19 A CA 2.145 54.218 52.037 0.059 0.000 0.636 19 A CB -0.789 18.247 19.000 0.060 0.000 0.815 19 A HN 0.521 nan 8.150 nan 0.000 0.449 20 D N -0.684 119.736 120.400 0.034 0.000 2.162 20 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 20 D C 1.910 178.224 176.300 0.023 0.000 0.967 20 D CA 1.054 55.070 54.000 0.026 0.000 0.840 20 D CB -0.187 40.625 40.800 0.021 0.000 0.972 20 D HN 0.481 nan 8.370 nan 0.000 0.482 21 K N 0.145 120.559 120.400 0.023 0.000 2.211 21 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 21 K C 1.955 178.567 176.600 0.020 0.000 1.050 21 K CA 0.311 56.609 56.287 0.019 0.000 0.945 21 K CB 0.273 32.782 32.500 0.016 0.000 0.732 21 K HN 0.003 nan 8.250 nan 0.000 0.451 22 V N 1.595 121.525 119.914 0.027 0.000 2.283 22 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 22 V C 2.157 178.265 176.094 0.024 0.000 1.039 22 V CA 1.459 63.775 62.300 0.027 0.000 1.016 22 V CB -0.375 31.471 31.823 0.038 0.000 0.650 22 V HN 0.242 nan 8.190 nan 0.000 0.449 23 L N -0.292 120.947 121.223 0.027 0.000 2.043 23 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 23 L C 2.649 179.529 176.870 0.018 0.000 1.075 23 L CA 1.740 56.593 54.840 0.023 0.000 0.752 23 L CB -0.624 41.449 42.059 0.024 0.000 0.891 23 L HN 0.403 nan 8.230 nan 0.000 0.432 24 E N -0.006 120.204 120.200 0.016 0.000 2.058 24 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 24 E C 2.276 178.883 176.600 0.011 0.000 0.997 24 E CA 1.372 57.779 56.400 0.013 0.000 0.801 24 E CB -0.115 29.592 29.700 0.012 0.000 0.746 24 E HN 0.513 nan 8.360 nan 0.000 0.450 25 A N 0.698 123.525 122.820 0.012 0.000 1.940 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 25 A C 2.433 180.023 177.584 0.009 0.000 1.176 25 A CA 1.503 53.546 52.037 0.010 0.000 0.631 25 A CB -0.582 18.424 19.000 0.010 0.000 0.814 25 A HN 0.159 nan 8.150 nan 0.000 0.446 26 V N -0.215 119.706 119.914 0.012 0.000 2.358 26 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 26 V C 2.555 178.655 176.094 0.009 0.000 1.047 26 V CA 2.051 64.358 62.300 0.011 0.000 1.035 26 V CB -0.877 30.954 31.823 0.013 0.000 0.658 26 V HN 0.516 nan 8.190 nan 0.000 0.452 27 R N 0.433 120.939 120.500 0.010 0.000 2.081 27 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 27 R C 2.401 178.705 176.300 0.007 0.000 1.131 27 R CA 1.348 57.453 56.100 0.009 0.000 0.960 27 R CB -0.347 29.959 30.300 0.009 0.000 0.856 27 R HN 0.493 nan 8.270 nan 0.000 0.436 28 K N 0.249 120.653 120.400 0.007 0.000 2.211 28 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 28 K C 2.009 178.612 176.600 0.005 0.000 1.050 28 K CA 1.196 57.486 56.287 0.005 0.000 0.945 28 K CB -0.010 32.493 32.500 0.005 0.000 0.732 28 K HN 0.152 nan 8.250 nan 0.000 0.451 29 A N 1.532 124.356 122.820 0.006 0.000 2.016 29 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 29 A C 1.842 179.429 177.584 0.005 0.000 1.162 29 A CA 1.052 53.092 52.037 0.005 0.000 0.662 29 A CB -0.080 18.923 19.000 0.006 0.000 0.812 29 A HN 0.129 nan 8.150 nan 0.000 0.450 30 K N 0.178 120.582 120.400 0.006 0.000 2.026 30 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 30 K C 1.957 178.560 176.600 0.005 0.000 1.048 30 K CA 1.764 58.054 56.287 0.005 0.000 0.929 30 K CB -0.147 32.356 32.500 0.006 0.000 0.713 30 K HN 0.613 nan 8.250 nan 0.000 0.439 31 E N -0.094 120.108 120.200 0.004 0.000 2.028 31 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 31 E C 1.869 178.471 176.600 0.003 0.000 0.988 31 E CA 1.716 58.118 56.400 0.004 0.000 0.799 31 E CB 0.060 29.762 29.700 0.004 0.000 0.755 31 E HN 0.336 nan 8.360 nan 0.000 0.447 32 S N -0.912 114.790 115.700 0.003 0.000 2.526 32 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 32 S C 0.713 175.314 174.600 0.003 0.000 1.017 32 S CA -0.072 58.130 58.200 0.003 0.000 0.930 32 S CB 1.266 64.468 63.200 0.003 0.000 0.856 32 S HN 0.226 nan 8.310 nan 0.000 0.497 33 G N 0.849 109.651 108.800 0.003 0.000 3.264 33 G HA2 0.619 4.579 3.960 -0.000 0.000 0.168 33 G HA3 0.619 4.579 3.960 -0.000 0.000 0.168 33 G C -1.539 173.363 174.900 0.003 0.000 1.145 33 G CA -0.878 44.224 45.100 0.003 0.000 0.855 33 G HN 0.313 nan 8.290 nan 0.000 0.629 34 K N 0.102 120.505 120.400 0.004 0.000 2.507 34 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 34 K C -1.006 175.597 176.600 0.004 0.000 0.943 34 K CA -0.675 55.614 56.287 0.004 0.000 0.808 34 K CB 1.361 33.863 32.500 0.003 0.000 1.142 34 K HN 0.527 nan 8.250 nan 0.000 0.426 35 I N -0.012 120.561 120.570 0.005 0.000 2.910 35 I HA 0.602 4.772 4.170 -0.000 0.000 0.310 35 I C -0.943 175.176 176.117 0.005 0.000 1.043 35 I CA -0.739 60.564 61.300 0.005 0.000 1.053 35 I CB 1.644 39.648 38.000 0.006 0.000 1.242 35 I HN 0.255 nan 8.210 nan 0.000 0.452 36 K N 2.809 123.212 120.400 0.004 0.000 2.270 36 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 36 K C -1.248 175.354 176.600 0.004 0.000 0.936 36 K CA -0.670 55.620 56.287 0.004 0.000 0.809 36 K CB 2.116 34.619 32.500 0.004 0.000 1.131 36 K HN 0.810 nan 8.250 nan 0.000 0.427 37 K N 0.204 120.606 120.400 0.004 0.000 2.397 37 K HA 0.743 5.063 4.320 -0.000 0.000 0.253 37 K C -0.142 176.460 176.600 0.004 0.000 0.932 37 K CA -0.901 55.389 56.287 0.004 0.000 0.795 37 K CB 1.824 34.327 32.500 0.006 0.000 1.159 37 K HN 0.622 nan 8.250 nan 0.000 0.424 38 G N 1.423 110.226 108.800 0.004 0.000 2.674 38 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 38 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 38 G C 0.237 175.140 174.900 0.004 0.000 1.195 38 G CA -0.347 44.755 45.100 0.004 0.000 0.776 38 G HN 0.478 nan 8.290 nan 0.000 0.654 39 T N 1.022 115.580 114.554 0.007 0.000 2.746 39 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 39 T C 2.224 176.949 174.700 0.043 0.000 1.039 39 T CA 1.983 64.094 62.100 0.018 0.000 1.142 39 T CB -0.265 68.619 68.868 0.028 0.000 0.866 39 T HN 0.592 nan 8.240 nan 0.000 0.444 40 N N 0.456 119.173 118.700 0.029 0.000 2.142 40 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 40 N C 2.020 177.544 175.510 0.024 0.000 1.023 40 N CA 0.944 54.010 53.050 0.027 0.000 0.852 40 N CB -0.000 38.491 38.487 0.007 0.000 0.998 40 N HN 0.492 nan 8.380 nan 0.000 0.424 41 E N -0.063 120.146 120.200 0.014 0.000 2.106 41 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 41 E C 1.732 178.339 176.600 0.011 0.000 0.984 41 E CA 1.010 57.416 56.400 0.011 0.000 0.806 41 E CB 0.050 29.753 29.700 0.006 0.000 0.750 41 E HN 0.342 nan 8.360 nan 0.000 0.458 42 T N 0.541 115.100 114.554 0.009 0.000 2.746 42 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 42 T C 2.002 176.705 174.700 0.005 0.000 1.039 42 T CA 1.624 63.724 62.100 -0.001 0.000 1.142 42 T CB -0.406 68.451 68.868 -0.018 0.000 0.866 42 T HN 0.166 nan 8.240 nan 0.000 0.444 43 T N 2.292 116.866 114.554 0.034 0.000 2.652 43 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 43 T C 2.000 176.725 174.700 0.041 0.000 1.039 43 T CA 1.224 63.366 62.100 0.070 0.000 1.153 43 T CB -0.247 68.718 68.868 0.161 0.000 0.863 43 T HN 0.457 nan 8.240 nan 0.000 0.428 44 K N 1.202 121.620 120.400 0.029 0.000 2.147 44 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 44 K C 2.581 179.190 176.600 0.014 0.000 1.049 44 K CA 1.086 57.384 56.287 0.018 0.000 0.936 44 K CB -0.237 32.270 32.500 0.012 0.000 0.722 44 K HN 0.299 nan 8.250 nan 0.000 0.446 45 A N 0.969 123.796 122.820 0.012 0.000 1.969 45 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 45 A C 2.305 179.895 177.584 0.009 0.000 1.169 45 A CA 1.081 53.123 52.037 0.009 0.000 0.635 45 A CB -0.278 18.725 19.000 0.006 0.000 0.810 45 A HN 0.059 nan 8.150 nan 0.000 0.445 46 V N -0.607 119.312 119.914 0.009 0.000 2.379 46 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 46 V C 2.337 178.439 176.094 0.015 0.000 1.035 46 V CA 1.830 64.135 62.300 0.009 0.000 1.035 46 V CB -0.692 31.130 31.823 -0.002 0.000 0.673 46 V HN 0.626 nan 8.190 nan 0.000 0.457 47 E N 0.121 120.333 120.200 0.019 0.000 2.130 47 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 47 E C 2.321 178.929 176.600 0.014 0.000 0.998 47 E CA 1.343 57.754 56.400 0.019 0.000 0.806 47 E CB -0.016 29.696 29.700 0.021 0.000 0.738 47 E HN 0.484 nan 8.360 nan 0.000 0.459 48 R N -1.465 119.043 120.500 0.012 0.000 2.276 48 R HA 0.084 4.424 4.340 -0.000 0.000 0.196 48 R C 1.275 177.581 176.300 0.010 0.000 0.961 48 R CA 0.517 56.623 56.100 0.010 0.000 1.024 48 R CB 0.571 30.876 30.300 0.008 0.000 0.940 48 R HN 0.249 nan 8.270 nan 0.000 0.480 49 G N 1.122 109.929 108.800 0.011 0.000 2.148 49 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 49 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 49 G C 0.672 175.579 174.900 0.010 0.000 0.981 49 G CA 0.522 45.629 45.100 0.012 0.000 0.670 49 G HN 0.401 nan 8.290 nan 0.000 0.528 50 Q N -0.223 119.583 119.800 0.009 0.000 2.187 50 Q HA 0.400 4.740 4.340 -0.000 0.000 0.199 50 Q C 1.852 177.857 176.000 0.008 0.000 0.957 50 Q CA 0.821 56.628 55.803 0.008 0.000 0.857 50 Q CB 0.119 28.861 28.738 0.007 0.000 0.929 50 Q HN 0.900 nan 8.270 nan 0.000 0.453 51 A N 1.213 124.039 122.820 0.010 0.000 2.440 51 A HA 0.086 4.406 4.320 -0.000 0.000 0.251 51 A C 0.622 178.214 177.584 0.013 0.000 1.089 51 A CA -0.251 51.792 52.037 0.011 0.000 0.779 51 A CB 0.427 19.433 19.000 0.011 0.000 1.022 51 A HN 0.025 nan 8.150 nan 0.000 0.492 52 K N 0.912 121.318 120.400 0.011 0.000 2.244 52 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 52 K C -0.197 176.410 176.600 0.012 0.000 1.052 52 K CA 0.536 56.829 56.287 0.010 0.000 0.980 52 K CB -0.254 32.249 32.500 0.005 0.000 0.838 52 K HN 0.554 nan 8.250 nan 0.000 0.481 53 L N 0.463 121.695 121.223 0.014 0.000 2.464 53 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 53 L C -1.539 175.345 176.870 0.023 0.000 0.965 53 L CA -0.799 54.052 54.840 0.018 0.000 0.833 53 L CB 2.380 44.444 42.059 0.010 0.000 1.296 53 L HN -0.257 nan 8.230 nan 0.000 0.405 54 V N 5.942 125.880 119.914 0.040 0.000 2.459 54 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 54 V C -0.406 175.697 176.094 0.016 0.000 1.029 54 V CA -0.314 62.002 62.300 0.027 0.000 0.874 54 V CB 1.674 33.514 31.823 0.029 0.000 0.985 54 V HN 0.602 nan 8.190 nan 0.000 0.438 55 I N 6.306 126.872 120.570 -0.006 0.000 2.355 55 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 55 I C -0.340 175.770 176.117 -0.012 0.000 0.999 55 I CA 0.071 61.365 61.300 -0.011 0.000 1.163 55 I CB 1.395 39.401 38.000 0.010 0.000 1.316 55 I HN 0.383 nan 8.210 nan 0.000 0.454 56 I N 5.289 125.847 120.570 -0.021 0.000 2.433 56 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 56 I C 0.399 176.643 176.117 0.211 0.000 1.001 56 I CA -0.801 60.539 61.300 0.068 0.000 1.119 56 I CB 1.764 39.806 38.000 0.071 0.000 1.289 56 I HN 0.624 nan 8.210 nan 0.000 0.438 57 A N 4.581 127.509 122.820 0.180 0.000 2.351 57 A HA 0.293 4.613 4.320 -0.000 0.000 0.257 57 A C 0.705 178.456 177.584 0.280 0.000 1.087 57 A CA -0.156 51.993 52.037 0.186 0.000 0.798 57 A CB 0.321 19.390 19.000 0.115 0.000 1.033 57 A HN 0.877 nan 8.150 nan 0.000 0.488 58 E N -0.184 120.121 120.200 0.175 0.000 2.447 58 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 58 E C -0.388 176.260 176.600 0.079 0.000 1.028 58 E CA 0.557 56.997 56.400 0.068 0.000 0.876 58 E CB 0.277 29.940 29.700 -0.063 0.000 0.885 58 E HN 0.789 nan 8.360 nan 0.000 0.500 59 D N 0.276 120.745 120.400 0.114 0.000 2.772 59 D HA 0.042 4.682 4.640 -0.000 0.000 0.272 59 D C -0.119 176.243 176.300 0.104 0.000 1.314 59 D CA -0.333 53.718 54.000 0.085 0.000 0.835 59 D CB -0.065 40.763 40.800 0.046 0.000 1.080 59 D HN -0.202 nan 8.370 nan 0.000 0.482 60 V N 0.948 120.963 119.914 0.167 0.000 2.572 60 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 60 V C 0.893 177.035 176.094 0.080 0.000 1.039 60 V CA 0.000 62.357 62.300 0.095 0.000 1.055 60 V CB 1.501 33.334 31.823 0.018 0.000 0.969 60 V HN 0.178 nan 8.190 nan 0.000 0.482 61 Q N 3.733 123.557 119.800 0.040 0.000 2.211 61 Q HA 0.336 4.676 4.340 -0.000 0.000 0.301 61 Q C -2.318 173.693 176.000 0.019 0.000 0.884 61 Q CA -0.967 54.856 55.803 0.034 0.000 1.115 61 Q CB 0.857 29.612 28.738 0.028 0.000 1.217 61 Q HN 0.720 nan 8.270 nan 0.000 0.451 62 P HA 0.373 nan 4.420 nan 0.000 0.310 62 P C 0.119 177.422 177.300 0.005 0.000 1.553 62 P CA -0.459 62.648 63.100 0.012 0.000 1.179 62 P CB 1.888 33.587 31.700 -0.002 0.000 1.175 63 E N 0.918 121.151 120.200 0.054 0.000 2.169 63 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 63 E C 0.628 177.160 176.600 -0.113 0.000 1.016 63 E CA 1.544 57.999 56.400 0.093 0.000 0.817 63 E CB 0.070 29.924 29.700 0.256 0.000 0.736 63 E HN 0.576 nan 8.360 nan 0.000 0.462 64 E N 0.430 120.603 120.200 -0.045 0.000 2.347 64 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 64 E C 1.815 178.371 176.600 -0.073 0.000 1.008 64 E CA 0.343 56.713 56.400 -0.051 0.000 0.852 64 E CB -0.062 29.632 29.700 -0.011 0.000 0.783 64 E HN 0.319 nan 8.360 nan 0.000 0.505 65 I N 0.377 120.892 120.570 -0.091 0.000 2.248 65 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 65 I C 1.723 177.820 176.117 -0.034 0.000 1.107 65 I CA 1.262 62.526 61.300 -0.060 0.000 1.373 65 I CB -0.140 37.823 38.000 -0.062 0.000 1.055 65 I HN 0.136 nan 8.210 nan 0.000 0.418 66 V N -3.093 116.691 119.914 -0.217 0.000 3.427 66 V HA 0.417 4.537 4.120 -0.000 0.000 0.305 66 V C 1.948 177.836 176.094 -0.343 0.000 1.412 66 V CA 0.406 62.534 62.300 -0.286 0.000 1.086 66 V CB -0.131 31.459 31.823 -0.388 0.000 0.964 66 V HN 0.187 nan 8.190 nan 0.000 0.439 67 A N 1.665 124.357 122.820 -0.213 0.000 2.070 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 67 A C 2.108 179.664 177.584 -0.048 0.000 1.159 67 A CA 1.793 53.762 52.037 -0.114 0.000 0.656 67 A CB -0.892 18.094 19.000 -0.024 0.000 0.800 67 A HN 0.929 nan 8.150 nan 0.000 0.453 68 H N -0.709 118.296 119.070 -0.109 0.000 2.502 68 H HA 0.116 4.672 4.556 -0.000 0.000 0.283 68 H C 1.708 176.974 175.328 -0.104 0.000 1.015 68 H CA 0.994 56.992 56.048 -0.083 0.000 1.298 68 H CB -0.684 29.037 29.762 -0.069 0.000 1.411 68 H HN 0.436 nan 8.280 nan 0.000 0.556 69 L N 0.770 121.590 121.223 -0.673 0.000 2.017 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 69 L C -0.232 176.367 176.870 -0.452 0.000 1.073 69 L CA 1.241 55.745 54.840 -0.560 0.000 0.745 69 L CB -1.527 40.206 42.059 -0.543 0.000 0.894 69 L HN 0.293 nan 8.230 nan 0.000 0.432 70 P HA -0.189 nan 4.420 nan 0.000 0.215 70 P C 1.957 179.121 177.300 -0.228 0.000 1.153 70 P CA 1.424 64.150 63.100 -0.623 0.000 0.853 70 P CB 0.034 31.525 31.700 -0.350 0.000 0.788 71 L N -1.689 119.466 121.223 -0.113 0.000 2.083 71 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 71 L C 2.513 179.375 176.870 -0.014 0.000 1.083 71 L CA 1.304 56.132 54.840 -0.021 0.000 0.752 71 L CB -0.821 41.243 42.059 0.008 0.000 0.899 71 L HN 0.017 nan 8.230 nan 0.000 0.433 72 L N -1.234 119.959 121.223 -0.049 0.000 2.095 72 L HA -0.198 4.142 4.340 -0.000 0.000 0.204 72 L C 2.644 179.510 176.870 -0.008 0.000 1.080 72 L CA 0.858 55.689 54.840 -0.015 0.000 0.759 72 L CB -0.091 41.962 42.059 -0.012 0.000 0.914 72 L HN 0.383 nan 8.230 nan 0.000 0.439 73 C N -0.118 119.161 119.300 -0.034 0.000 2.425 73 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 73 C C 2.277 177.330 174.990 0.105 0.000 1.280 73 C CA 0.651 59.695 59.018 0.043 0.000 1.744 73 C CB -0.758 27.030 27.740 0.081 0.000 1.989 73 C HN 0.556 nan 8.230 nan 0.000 0.491 74 D N 0.501 120.969 120.400 0.114 0.000 2.144 74 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 74 D C 2.125 178.469 176.300 0.072 0.000 0.978 74 D CA 1.039 55.112 54.000 0.121 0.000 0.833 74 D CB -0.401 40.480 40.800 0.135 0.000 0.961 74 D HN 0.595 nan 8.370 nan 0.000 0.470 75 E N 0.243 120.475 120.200 0.052 0.000 2.077 75 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 75 E C 1.607 178.228 176.600 0.035 0.000 0.989 75 E CA 0.776 57.199 56.400 0.038 0.000 0.800 75 E CB 0.157 29.876 29.700 0.031 0.000 0.746 75 E HN 0.071 nan 8.360 nan 0.000 0.452 76 K N 0.455 120.877 120.400 0.036 0.000 2.404 76 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 76 K C -0.115 176.506 176.600 0.036 0.000 1.023 76 K CA 0.160 56.466 56.287 0.032 0.000 1.094 76 K CB 0.478 32.994 32.500 0.027 0.000 0.841 76 K HN 0.054 nan 8.250 nan 0.000 0.523 77 K N 0.763 121.192 120.400 0.048 0.000 3.096 77 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 77 K C -0.363 176.264 176.600 0.046 0.000 1.043 77 K CA 0.675 56.991 56.287 0.047 0.000 0.758 77 K CB -2.220 30.298 32.500 0.030 0.000 1.260 77 K HN 0.236 nan 8.250 nan 0.000 0.481 78 I N 2.132 122.742 120.570 0.067 0.000 2.321 78 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 78 I C -1.686 174.495 176.117 0.106 0.000 0.998 78 I CA -2.434 58.905 61.300 0.065 0.000 1.227 78 I CB 1.222 39.255 38.000 0.056 0.000 1.368 78 I HN -0.108 nan 8.210 nan 0.000 0.466 79 P HA 0.121 nan 4.420 nan 0.000 0.271 79 P C -1.534 175.812 177.300 0.075 0.000 1.218 79 P CA 0.139 63.243 63.100 0.006 0.000 0.780 79 P CB 0.423 32.093 31.700 -0.049 0.000 0.901 80 Y N -0.343 119.962 120.300 0.008 0.000 2.576 80 Y HA 0.807 5.357 4.550 -0.000 0.000 0.346 80 Y C -1.182 174.681 175.900 -0.061 0.000 1.018 80 Y CA -1.405 56.654 58.100 -0.068 0.000 1.050 80 Y CB 1.112 39.488 38.460 -0.140 0.000 1.280 80 Y HN 0.137 nan 8.280 nan 0.000 0.474 81 V N 1.558 121.430 119.914 -0.070 0.000 3.114 81 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 81 V C -1.411 174.484 176.094 -0.331 0.000 1.168 81 V CA -1.313 60.913 62.300 -0.122 0.000 1.015 81 V CB 2.337 34.175 31.823 0.025 0.000 1.050 81 V HN 0.817 nan 8.190 nan 0.000 0.433 82 Y N 1.190 121.534 120.300 0.074 0.000 2.457 82 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 82 Y C 0.205 176.129 175.900 0.039 0.000 1.119 82 Y CA -0.879 57.239 58.100 0.030 0.000 1.143 82 Y CB 2.041 40.465 38.460 -0.059 0.000 1.230 82 Y HN 0.529 nan 8.280 nan 0.000 0.469 83 V N -1.578 118.458 119.914 0.202 0.000 3.074 83 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 83 V C 0.264 176.422 176.094 0.106 0.000 1.117 83 V CA -0.437 61.938 62.300 0.124 0.000 1.014 83 V CB 1.629 33.503 31.823 0.085 0.000 1.057 83 V HN 0.850 nan 8.190 nan 0.000 0.438 84 S N 0.285 116.025 115.700 0.066 0.000 2.439 84 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 84 S C 1.018 175.643 174.600 0.041 0.000 1.029 84 S CA 0.727 58.951 58.200 0.041 0.000 0.946 84 S CB -0.029 63.184 63.200 0.022 0.000 0.797 84 S HN 1.139 nan 8.310 nan 0.000 0.504 85 S N 1.421 117.148 115.700 0.044 0.000 2.473 85 S HA 0.407 4.877 4.470 -0.000 0.000 0.307 85 S C 0.738 175.364 174.600 0.044 0.000 1.094 85 S CA -0.899 57.324 58.200 0.039 0.000 1.070 85 S CB 1.351 64.568 63.200 0.029 0.000 1.019 85 S HN 0.488 nan 8.310 nan 0.000 0.480 86 K N 4.042 124.469 120.400 0.045 0.000 2.167 86 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 86 K C 1.725 178.343 176.600 0.030 0.000 1.052 86 K CA 0.618 56.930 56.287 0.042 0.000 0.956 86 K CB -0.093 32.433 32.500 0.042 0.000 0.735 86 K HN 0.474 nan 8.250 nan 0.000 0.451 87 K N 0.806 121.221 120.400 0.026 0.000 2.097 87 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 87 K C 2.177 178.789 176.600 0.020 0.000 1.050 87 K CA 1.136 57.435 56.287 0.020 0.000 0.938 87 K CB -0.147 32.363 32.500 0.017 0.000 0.718 87 K HN 0.290 nan 8.250 nan 0.000 0.442 88 A N 0.826 123.660 122.820 0.023 0.000 1.969 88 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 88 A C 1.937 179.535 177.584 0.023 0.000 1.169 88 A CA 0.961 53.011 52.037 0.022 0.000 0.635 88 A CB -0.371 18.644 19.000 0.024 0.000 0.810 88 A HN 0.322 nan 8.150 nan 0.000 0.445 89 L N -0.096 121.144 121.223 0.028 0.000 2.072 89 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 89 L C 2.347 179.229 176.870 0.021 0.000 1.079 89 L CA 2.185 57.041 54.840 0.027 0.000 0.752 89 L CB -1.055 41.024 42.059 0.034 0.000 0.906 89 L HN 0.269 nan 8.230 nan 0.000 0.436 90 G N -1.150 107.661 108.800 0.019 0.000 2.418 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 90 G C 1.460 176.367 174.900 0.013 0.000 1.158 90 G CA 0.714 45.823 45.100 0.015 0.000 0.771 90 G HN 0.507 nan 8.290 nan 0.000 0.545 91 E N 0.391 120.599 120.200 0.014 0.000 2.204 91 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 91 E C 2.864 179.471 176.600 0.012 0.000 0.989 91 E CA 0.496 56.904 56.400 0.012 0.000 0.824 91 E CB -0.086 29.621 29.700 0.012 0.000 0.756 91 E HN 0.417 nan 8.360 nan 0.000 0.477 92 A N 0.774 123.603 122.820 0.014 0.000 1.858 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 92 A C 2.325 179.916 177.584 0.011 0.000 1.190 92 A CA 1.169 53.214 52.037 0.013 0.000 0.617 92 A CB -0.920 18.090 19.000 0.016 0.000 0.827 92 A HN 0.392 nan 8.150 nan 0.000 0.443 93 C N -1.214 118.093 119.300 0.012 0.000 2.399 93 C HA 0.216 4.676 4.460 -0.000 0.000 0.296 93 C C 2.006 177.001 174.990 0.008 0.000 1.415 93 C CA 0.888 59.912 59.018 0.010 0.000 1.798 93 C CB -1.599 26.146 27.740 0.010 0.000 1.802 93 C HN 1.249 nan 8.230 nan 0.000 0.549 94 G N -0.752 108.053 108.800 0.008 0.000 2.134 94 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 94 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 94 G C -0.150 174.754 174.900 0.006 0.000 0.993 94 G CA -0.165 44.939 45.100 0.007 0.000 0.669 94 G HN 0.485 nan 8.290 nan 0.000 0.519 95 L N -0.798 120.429 121.223 0.007 0.000 2.332 95 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 95 L C 1.366 178.240 176.870 0.007 0.000 1.016 95 L CA -0.870 53.974 54.840 0.007 0.000 0.809 95 L CB 1.488 43.552 42.059 0.007 0.000 1.280 95 L HN 0.074 nan 8.230 nan 0.000 0.447 96 Q N 0.213 120.016 119.800 0.006 0.000 2.282 96 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 96 Q C -0.546 175.458 176.000 0.007 0.000 0.878 96 Q CA -0.085 55.722 55.803 0.006 0.000 0.944 96 Q CB 1.002 29.743 28.738 0.005 0.000 1.100 96 Q HN 0.517 nan 8.270 nan 0.000 0.509 97 V N -1.201 118.717 119.914 0.007 0.000 3.103 97 V HA 0.714 4.834 4.120 -0.000 0.000 0.318 97 V C 0.128 176.228 176.094 0.009 0.000 1.114 97 V CA -1.346 60.959 62.300 0.008 0.000 1.020 97 V CB 1.303 33.130 31.823 0.006 0.000 1.085 97 V HN 0.072 nan 8.190 nan 0.000 0.446 98 A N 0.351 123.177 122.820 0.011 0.000 2.346 98 A HA 0.631 4.951 4.320 -0.000 0.000 0.252 98 A C 0.220 177.812 177.584 0.013 0.000 1.089 98 A CA 0.186 52.231 52.037 0.013 0.000 0.797 98 A CB 0.531 19.540 19.000 0.015 0.000 1.047 98 A HN 0.994 nan 8.150 nan 0.000 0.494 99 T N -0.851 113.712 114.554 0.016 0.000 2.933 99 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 99 T C 0.683 175.394 174.700 0.018 0.000 1.092 99 T CA 0.243 62.351 62.100 0.014 0.000 1.008 99 T CB 1.440 70.315 68.868 0.012 0.000 1.102 99 T HN 1.157 nan 8.240 nan 0.000 0.469 100 A N 2.861 125.688 122.820 0.011 0.000 2.021 100 A HA 0.484 4.804 4.320 -0.000 0.000 0.216 100 A C 0.858 178.447 177.584 0.009 0.000 1.163 100 A CA 0.943 52.987 52.037 0.010 0.000 0.676 100 A CB -0.169 18.825 19.000 -0.010 0.000 0.818 100 A HN 1.265 nan 8.150 nan 0.000 0.453 101 S N -2.946 112.753 115.700 -0.001 0.000 2.547 101 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 101 S C -0.701 173.895 174.600 -0.007 0.000 1.150 101 S CA -0.118 58.076 58.200 -0.010 0.000 0.850 101 S CB 1.199 64.372 63.200 -0.046 0.000 1.118 101 S HN 1.539 nan 8.310 nan 0.000 0.461 102 A N 0.698 123.515 122.820 -0.006 0.000 2.569 102 A HA 1.054 5.374 4.320 -0.000 0.000 0.290 102 A C -0.793 176.789 177.584 -0.004 0.000 1.136 102 A CA -0.619 51.417 52.037 -0.002 0.000 0.710 102 A CB 1.152 20.155 19.000 0.006 0.000 1.303 102 A HN 2.251 nan 8.150 nan 0.000 0.413 103 A N 0.064 122.884 122.820 0.000 0.000 2.486 103 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 103 A C -1.171 176.416 177.584 0.005 0.000 1.048 103 A CA -0.342 51.697 52.037 0.002 0.000 0.696 103 A CB 0.841 19.841 19.000 0.000 0.000 1.278 103 A HN 0.748 nan 8.150 nan 0.000 0.405 104 I N 3.335 123.909 120.570 0.007 0.000 2.312 104 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 104 I C 0.620 176.741 176.117 0.006 0.000 1.008 104 I CA -0.242 61.062 61.300 0.006 0.000 1.226 104 I CB 1.269 39.273 38.000 0.007 0.000 1.371 104 I HN 0.686 nan 8.210 nan 0.000 0.468 105 L N 4.666 125.892 121.223 0.005 0.000 2.200 105 L HA 0.230 4.570 4.340 -0.000 0.000 0.200 105 L C 0.292 177.164 176.870 0.004 0.000 1.072 105 L CA 0.817 55.660 54.840 0.005 0.000 0.787 105 L CB -0.033 42.029 42.059 0.005 0.000 0.957 105 L HN 0.575 nan 8.230 nan 0.000 0.459 106 E N -0.553 119.649 120.200 0.004 0.000 2.241 106 E HA 0.194 4.544 4.350 -0.000 0.000 0.263 106 E C -1.947 174.655 176.600 0.003 0.000 0.882 106 E CA -1.581 54.821 56.400 0.003 0.000 0.769 106 E CB 2.368 32.070 29.700 0.003 0.000 1.185 106 E HN -0.111 nan 8.360 nan 0.000 0.415 107 P HA -0.025 nan 4.420 nan 0.000 0.224 107 P C 0.929 178.231 177.300 0.002 0.000 1.157 107 P CA 1.008 64.110 63.100 0.003 0.000 0.799 107 P CB 0.324 32.025 31.700 0.002 0.000 0.809 108 G N 1.108 109.909 108.800 0.002 0.000 2.665 108 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.326 108 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.326 108 G C 0.389 175.290 174.900 0.002 0.000 1.231 108 G CA 0.438 45.539 45.100 0.002 0.000 0.992 108 G HN 0.370 nan 8.290 nan 0.000 0.549 109 E N 2.025 122.226 120.200 0.002 0.000 2.351 109 E HA 0.492 4.842 4.350 -0.000 0.000 0.236 109 E C 0.993 177.594 176.600 0.002 0.000 1.341 109 E CA 0.396 56.797 56.400 0.002 0.000 1.579 109 E CB 0.016 29.717 29.700 0.002 0.000 1.393 109 E HN 0.857 nan 8.360 nan 0.000 0.438 110 A N 0.219 123.040 122.820 0.002 0.000 2.716 110 A HA 0.097 4.417 4.320 -0.000 0.000 0.252 110 A C 1.448 179.033 177.584 0.001 0.000 1.144 110 A CA -0.376 51.662 52.037 0.002 0.000 0.995 110 A CB 0.324 19.326 19.000 0.003 0.000 1.252 110 A HN 0.034 nan 8.150 nan 0.000 0.593 111 K N 0.785 121.186 120.400 0.000 0.000 2.020 111 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 111 K C 0.984 177.582 176.600 -0.002 0.000 1.050 111 K CA 2.056 58.342 56.287 -0.001 0.000 0.929 111 K CB -0.101 32.398 32.500 -0.001 0.000 0.714 111 K HN 0.455 nan 8.250 nan 0.000 0.443 112 D N 0.740 121.139 120.400 -0.002 0.000 2.117 112 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 112 D C 1.862 178.160 176.300 -0.003 0.000 0.987 112 D CA 0.738 54.736 54.000 -0.003 0.000 0.829 112 D CB -0.185 40.614 40.800 -0.002 0.000 0.961 112 D HN 0.065 nan 8.370 nan 0.000 0.460 113 L N 0.609 121.831 121.223 -0.001 0.000 2.056 113 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 113 L C 2.240 179.110 176.870 -0.001 0.000 1.078 113 L CA 1.227 56.066 54.840 -0.000 0.000 0.749 113 L CB -0.492 41.568 42.059 0.002 0.000 0.901 113 L HN -0.138 nan 8.230 nan 0.000 0.433 114 V N -0.260 119.653 119.914 -0.001 0.000 2.358 114 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 114 V C 2.230 178.319 176.094 -0.008 0.000 1.047 114 V CA 1.891 64.189 62.300 -0.003 0.000 1.035 114 V CB -0.701 31.121 31.823 -0.002 0.000 0.658 114 V HN 0.427 nan 8.190 nan 0.000 0.452 115 D N -0.504 119.890 120.400 -0.009 0.000 2.178 115 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 115 D C 2.189 178.478 176.300 -0.017 0.000 0.980 115 D CA 1.088 55.080 54.000 -0.013 0.000 0.842 115 D CB -0.059 40.734 40.800 -0.011 0.000 0.948 115 D HN 0.524 nan 8.370 nan 0.000 0.472 116 E N 0.116 120.307 120.200 -0.014 0.000 2.107 116 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 116 E C 2.299 178.888 176.600 -0.019 0.000 0.982 116 E CA 0.301 56.692 56.400 -0.015 0.000 0.809 116 E CB 0.118 29.812 29.700 -0.010 0.000 0.756 116 E HN 0.277 nan 8.360 nan 0.000 0.459 117 I N 1.613 122.175 120.570 -0.015 0.000 2.163 117 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 117 I C 2.637 178.733 176.117 -0.035 0.000 1.081 117 I CA 0.966 62.257 61.300 -0.016 0.000 1.353 117 I CB -0.462 37.536 38.000 -0.003 0.000 1.054 117 I HN 0.208 nan 8.210 nan 0.000 0.407 118 I N -1.064 119.485 120.570 -0.036 0.000 3.010 118 I HA -0.182 3.988 4.170 -0.000 0.000 0.271 118 I C 1.935 178.011 176.117 -0.069 0.000 1.293 118 I CA 1.525 62.793 61.300 -0.054 0.000 1.452 118 I CB -0.330 37.646 38.000 -0.040 0.000 1.082 118 I HN 0.144 nan 8.210 nan 0.000 0.484 119 K N 0.396 120.761 120.400 -0.058 0.000 2.365 119 K HA 0.200 4.519 4.320 -0.000 0.000 0.195 119 K C 2.185 178.743 176.600 -0.071 0.000 1.079 119 K CA -0.120 56.130 56.287 -0.061 0.000 0.979 119 K CB 0.169 32.644 32.500 -0.043 0.000 0.929 119 K HN 0.169 nan 8.250 nan 0.000 0.523 120 R N 0.947 121.409 120.500 -0.064 0.000 2.090 120 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 120 R C 2.180 178.412 176.300 -0.115 0.000 1.110 120 R CA 1.467 57.527 56.100 -0.068 0.000 0.973 120 R CB -0.070 30.207 30.300 -0.038 0.000 0.869 120 R HN 0.136 nan 8.270 nan 0.000 0.440 121 V N -0.934 118.890 119.914 -0.150 0.000 2.970 121 V HA -0.063 4.057 4.120 -0.000 0.000 0.260 121 V C 1.475 177.342 176.094 -0.378 0.000 1.100 121 V CA 1.390 63.509 62.300 -0.301 0.000 1.122 121 V CB -0.416 31.235 31.823 -0.287 0.000 0.721 121 V HN 0.123 nan 8.190 nan 0.000 0.483 122 N N 1.051 119.610 118.700 -0.234 0.000 2.171 122 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 122 N C 1.849 177.256 175.510 -0.171 0.000 1.021 122 N CA 1.704 54.637 53.050 -0.196 0.000 0.854 122 N CB -0.242 38.169 38.487 -0.126 0.000 0.994 122 N HN 0.574 nan 8.380 nan 0.000 0.426 123 E N 1.027 121.144 120.200 -0.138 0.000 2.047 123 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 123 E C 1.768 178.299 176.600 -0.115 0.000 0.987 123 E CA 0.571 56.909 56.400 -0.103 0.000 0.799 123 E CB -0.404 29.253 29.700 -0.073 0.000 0.752 123 E HN 0.602 nan 8.360 nan 0.000 0.449 124 I N -1.764 118.716 120.570 -0.151 0.000 3.684 124 I HA 0.194 4.364 4.170 -0.000 0.000 0.308 124 I C 1.575 177.563 176.117 -0.216 0.000 1.263 124 I CA 0.502 61.719 61.300 -0.140 0.000 1.174 124 I CB 0.067 38.010 38.000 -0.094 0.000 1.021 124 I HN -0.123 nan 8.210 nan 0.000 0.451 125 K N 0.714 120.968 120.400 -0.244 0.000 2.474 125 K HA 0.413 4.733 4.320 -0.000 0.000 0.204 125 K C 0.906 177.432 176.600 -0.123 0.000 1.220 125 K CA 0.607 56.742 56.287 -0.253 0.000 0.966 125 K CB 0.825 33.096 32.500 -0.382 0.000 1.049 125 K HN 0.566 nan 8.250 nan 0.000 0.554 126 G N 0.357 109.095 108.800 -0.103 0.000 2.013 126 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.076 126 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.076 126 G C -0.934 173.929 174.900 -0.063 0.000 1.053 126 G CA -0.157 44.904 45.100 -0.064 0.000 1.230 126 G HN 0.059 nan 8.290 nan 0.000 0.431 127 K N -1.015 119.353 120.400 -0.053 0.000 3.126 127 K HA -0.175 4.145 4.320 -0.000 0.000 0.255 127 K C 0.904 177.481 176.600 -0.037 0.000 1.579 127 K CA 3.040 59.298 56.287 -0.049 0.000 0.540 127 K CB -2.048 30.413 32.500 -0.065 0.000 0.812 127 K HN 2.905 nan 8.250 nan 0.000 0.690 128 T N 0.000 114.531 114.554 -0.038 0.000 3.816 128 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 128 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 128 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658