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 3hhq_1_I DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGX ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.312 176.300 0.020 0.000 2.045 6 D CA 0.000 54.013 54.000 0.021 0.000 0.868 6 D CB 0.000 40.811 40.800 0.019 0.000 0.688 7 K N -0.406 120.004 120.400 0.016 0.000 2.437 7 K HA 0.473 4.792 4.320 -0.002 0.000 0.198 7 K C 0.363 176.972 176.600 0.014 0.000 1.024 7 K CA 0.212 56.509 56.287 0.016 0.000 1.148 7 K CB 0.039 32.548 32.500 0.015 0.000 0.860 7 K HN 0.160 nan 8.250 nan 0.000 0.515 8 V N 1.463 121.384 119.914 0.011 0.000 2.409 8 V HA 0.369 4.488 4.120 -0.002 0.000 0.291 8 V C -0.657 175.432 176.094 -0.009 0.000 1.020 8 V CA -1.033 61.268 62.300 0.003 0.000 0.848 8 V CB 1.489 33.315 31.823 0.006 0.000 0.990 8 V HN 0.499 nan 8.190 nan 0.000 0.430 9 L N 6.980 128.177 121.223 -0.042 0.000 2.369 9 L HA 0.356 4.695 4.340 -0.002 0.000 0.279 9 L C 0.251 177.090 176.870 -0.052 0.000 1.108 9 L CA 0.330 55.118 54.840 -0.087 0.000 0.852 9 L CB 0.152 42.070 42.059 -0.236 0.000 1.169 9 L HN 0.532 nan 8.230 nan 0.000 0.452 10 K N 6.587 126.992 120.400 0.008 0.000 2.227 10 K HA 0.443 4.762 4.320 -0.002 0.000 0.280 10 K C -0.887 175.751 176.600 0.064 0.000 1.041 10 K CA -0.675 55.627 56.287 0.026 0.000 0.905 10 K CB 1.386 33.907 32.500 0.036 0.000 1.068 10 K HN 0.437 nan 8.250 nan 0.000 0.470 11 I N 3.076 123.668 120.570 0.036 0.000 2.354 11 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 11 I C 0.014 176.158 176.117 0.045 0.000 0.989 11 I CA -0.387 60.952 61.300 0.065 0.000 1.188 11 I CB 1.360 39.373 38.000 0.021 0.000 1.342 11 I HN 0.641 nan 8.210 nan 0.000 0.457 12 Q N 6.809 126.639 119.800 0.050 0.000 2.325 12 Q HA 0.510 4.849 4.340 -0.002 0.000 0.262 12 Q C -1.493 174.516 176.000 0.016 0.000 0.968 12 Q CA -0.668 55.145 55.803 0.016 0.000 0.877 12 Q CB 1.533 30.265 28.738 -0.009 0.000 1.253 12 Q HN 0.573 nan 8.270 nan 0.000 0.448 13 L N 5.033 126.261 121.223 0.008 0.000 2.281 13 L HA 0.363 4.702 4.340 -0.002 0.000 0.285 13 L C 0.993 177.861 176.870 -0.004 0.000 1.074 13 L CA -0.205 54.639 54.840 0.006 0.000 0.817 13 L CB 0.747 42.806 42.059 -0.000 0.000 1.168 13 L HN 0.672 nan 8.230 nan 0.000 0.434 14 R N 1.219 121.716 120.500 -0.004 0.000 2.280 14 R HA 0.096 4.435 4.340 -0.002 0.000 0.195 14 R C 0.351 176.645 176.300 -0.009 0.000 0.935 14 R CA 0.201 56.294 56.100 -0.013 0.000 1.033 14 R CB 0.333 30.621 30.300 -0.019 0.000 0.964 14 R HN 0.755 nan 8.270 nan 0.000 0.489 15 S N -1.986 113.711 115.700 -0.005 0.000 2.615 15 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 15 S C 0.205 174.801 174.600 -0.007 0.000 1.161 15 S CA -0.463 57.733 58.200 -0.006 0.000 0.817 15 S CB 1.535 64.734 63.200 -0.003 0.000 1.131 15 S HN -0.022 nan 8.310 nan 0.000 0.467 16 A N 0.898 123.713 122.820 -0.009 0.000 2.225 16 A HA 0.177 4.496 4.320 -0.002 0.000 0.215 16 A C 1.819 179.395 177.584 -0.014 0.000 1.164 16 A CA 1.510 53.539 52.037 -0.013 0.000 0.710 16 A CB -1.040 17.953 19.000 -0.012 0.000 0.780 16 A HN 0.799 nan 8.150 nan 0.000 0.473 17 S N -0.930 114.766 115.700 -0.008 0.000 2.503 17 S HA 0.422 4.891 4.470 -0.002 0.000 0.217 17 S C 1.070 175.669 174.600 -0.002 0.000 0.999 17 S CA 0.289 58.486 58.200 -0.005 0.000 0.914 17 S CB -0.141 63.061 63.200 0.004 0.000 0.782 17 S HN 0.731 nan 8.310 nan 0.000 0.520 18 A N 1.517 124.337 122.820 -0.000 0.000 2.407 18 A HA 0.529 4.848 4.320 -0.002 0.000 0.248 18 A C 0.126 177.694 177.584 -0.027 0.000 1.082 18 A CA 0.127 52.170 52.037 0.009 0.000 0.785 18 A CB 0.244 19.256 19.000 0.019 0.000 1.020 18 A HN 0.233 nan 8.150 nan 0.000 0.489 19 T N 1.700 116.234 114.554 -0.034 0.000 2.807 19 T HA 0.415 4.764 4.350 -0.002 0.000 0.279 19 T C -0.156 174.509 174.700 -0.060 0.000 0.993 19 T CA -0.415 61.590 62.100 -0.158 0.000 0.970 19 T CB 1.288 69.841 68.868 -0.526 0.000 0.950 19 T HN 0.454 nan 8.240 nan 0.000 0.441 20 V N 6.107 125.984 119.914 -0.062 0.000 2.540 20 V HA 0.129 4.248 4.120 -0.002 0.000 0.297 20 V C -1.905 174.229 176.094 0.068 0.000 1.024 20 V CA -1.209 61.092 62.300 0.002 0.000 1.105 20 V CB -0.042 31.776 31.823 -0.009 0.000 0.938 20 V HN 0.719 nan 8.190 nan 0.000 0.482 21 P HA 0.258 nan 4.420 nan 0.000 0.268 21 P C -0.303 177.154 177.300 0.261 0.000 1.204 21 P CA 0.129 63.362 63.100 0.221 0.000 0.768 21 P CB 0.476 32.214 31.700 0.065 0.000 0.842 22 T N -0.380 114.385 114.554 0.352 0.000 2.900 22 T HA 0.450 4.799 4.350 -0.002 0.000 0.303 22 T C -0.518 174.293 174.700 0.185 0.000 1.142 22 T CA -1.227 61.050 62.100 0.296 0.000 1.007 22 T CB 1.438 70.420 68.868 0.190 0.000 1.156 22 T HN 0.080 nan 8.240 nan 0.000 0.490 23 K N 1.023 121.442 120.400 0.033 0.000 2.202 23 K HA 0.497 4.816 4.320 -0.002 0.000 0.264 23 K C 0.988 177.565 176.600 -0.038 0.000 1.010 23 K CA -0.557 55.658 56.287 -0.120 0.000 0.940 23 K CB 0.805 33.144 32.500 -0.268 0.000 0.983 23 K HN 0.844 nan 8.250 nan 0.000 0.475 27 T N 1.117 115.631 114.554 -0.067 0.000 3.145 27 T HA 0.567 4.916 4.350 -0.002 0.000 0.255 27 T C 0.613 175.263 174.700 -0.084 0.000 1.039 27 T CA 1.003 63.062 62.100 -0.069 0.000 0.928 27 T CB -0.838 68.001 68.868 -0.047 0.000 1.029 27 T HN 1.072 nan 8.240 nan 0.000 0.554 28 A N 0.226 122.983 122.820 -0.106 0.000 2.425 28 A HA 0.688 5.007 4.320 -0.002 0.000 0.242 28 A C 1.738 179.226 177.584 -0.160 0.000 1.077 28 A CA 0.293 52.258 52.037 -0.121 0.000 0.781 28 A CB 0.076 19.000 19.000 -0.127 0.000 1.020 28 A HN 0.482 nan 8.150 nan 0.000 0.494 29 A N 1.754 124.492 122.820 -0.137 0.000 1.930 29 A HA 0.424 4.743 4.320 -0.002 0.000 0.215 29 A C 1.259 178.729 177.584 -0.190 0.000 1.176 29 A CA 1.342 53.296 52.037 -0.138 0.000 0.632 29 A CB -0.518 18.427 19.000 -0.091 0.000 0.819 29 A HN 1.529 nan 8.150 nan 0.000 0.445 30 G N -1.832 106.854 108.800 -0.191 0.000 2.448 30 G HA2 0.521 4.480 3.960 -0.002 0.000 0.324 30 G HA3 0.521 4.480 3.960 -0.002 0.000 0.324 30 G C -1.025 173.727 174.900 -0.247 0.000 1.203 30 G CA -0.611 44.387 45.100 -0.170 0.000 0.954 30 G HN 0.151 nan 8.290 nan 0.000 0.480 31 Y N 0.877 121.131 120.300 -0.076 0.000 2.359 31 Y HA 0.146 4.695 4.550 -0.002 0.000 0.330 31 Y C 0.717 176.585 175.900 -0.053 0.000 1.143 31 Y CA -0.369 57.699 58.100 -0.054 0.000 1.318 31 Y CB 0.776 39.192 38.460 -0.072 0.000 1.234 31 Y HN 0.323 nan 8.280 nan 0.000 0.522 32 D N 3.479 123.932 120.400 0.088 0.000 2.425 32 D HA 0.113 4.752 4.640 -0.002 0.000 0.247 32 D C -0.208 176.056 176.300 -0.060 0.000 1.147 32 D CA 0.362 54.312 54.000 -0.084 0.000 0.879 32 D CB 0.862 41.509 40.800 -0.254 0.000 1.179 32 D HN 0.250 nan 8.370 nan 0.000 0.456 33 I N 2.916 123.414 120.570 -0.120 0.000 2.377 33 I HA 0.220 4.389 4.170 -0.002 0.000 0.293 33 I C -0.259 175.800 176.117 -0.097 0.000 0.987 33 I CA -0.641 60.666 61.300 0.011 0.000 1.185 33 I CB 0.517 38.560 38.000 0.071 0.000 1.341 33 I HN 0.220 nan 8.210 nan 0.000 0.455 34 Y N 3.383 123.722 120.300 0.066 0.000 2.377 34 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 34 Y C 0.744 176.673 175.900 0.048 0.000 1.011 34 Y CA -1.030 57.102 58.100 0.053 0.000 1.093 34 Y CB 1.664 40.150 38.460 0.043 0.000 1.201 34 Y HN 0.647 nan 8.280 nan 0.000 0.455 35 A N 1.168 124.095 122.820 0.177 0.000 2.477 35 A HA 0.272 4.591 4.320 -0.002 0.000 0.246 35 A C 0.954 178.603 177.584 0.109 0.000 1.078 35 A CA 0.312 52.417 52.037 0.113 0.000 0.770 35 A CB 0.016 19.058 19.000 0.069 0.000 1.011 35 A HN 0.924 nan 8.150 nan 0.000 0.494 36 S N 0.815 116.560 115.700 0.076 0.000 2.524 36 S HA 0.226 4.695 4.470 -0.002 0.000 0.215 36 S C 0.385 175.004 174.600 0.032 0.000 0.986 36 S CA 0.271 58.502 58.200 0.052 0.000 0.911 36 S CB -0.028 63.200 63.200 0.046 0.000 0.805 36 S HN 0.851 nan 8.310 nan 0.000 0.501 37 Q N 0.821 120.638 119.800 0.028 0.000 2.345 37 Q HA 0.351 4.690 4.340 -0.002 0.000 0.275 37 Q C -1.891 174.115 176.000 0.009 0.000 1.063 37 Q CA -0.740 55.072 55.803 0.015 0.000 0.819 37 Q CB 1.452 30.198 28.738 0.013 0.000 1.356 37 Q HN 0.118 nan 8.270 nan 0.000 0.418 38 D N 2.053 122.452 120.400 -0.002 0.000 2.449 38 D HA 0.309 4.948 4.640 -0.002 0.000 0.236 38 D C -0.505 175.785 176.300 -0.016 0.000 1.149 38 D CA 0.743 54.732 54.000 -0.017 0.000 0.878 38 D CB 0.714 41.500 40.800 -0.023 0.000 1.198 38 D HN 0.501 nan 8.370 nan 0.000 0.446 39 I N -0.393 120.158 120.570 -0.030 0.000 2.800 39 I HA 0.129 4.298 4.170 -0.002 0.000 0.294 39 I C -1.355 174.738 176.117 -0.040 0.000 1.538 39 I CA -0.128 61.160 61.300 -0.020 0.000 1.010 39 I CB 2.207 40.208 38.000 0.001 0.000 1.381 39 I HN 0.146 nan 8.210 nan 0.000 0.462 40 T N 7.387 121.930 114.554 -0.019 0.000 2.758 40 T HA 0.568 4.917 4.350 -0.002 0.000 0.285 40 T C -0.304 174.422 174.700 0.044 0.000 0.981 40 T CA -0.319 61.774 62.100 -0.012 0.000 0.965 40 T CB 0.632 69.495 68.868 -0.008 0.000 0.927 40 T HN 0.297 nan 8.240 nan 0.000 0.448 41 I N 5.760 126.396 120.570 0.109 0.000 2.337 41 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 41 I C -2.281 173.915 176.117 0.132 0.000 1.046 41 I CA -3.527 57.857 61.300 0.140 0.000 1.324 41 I CB 0.066 38.189 38.000 0.206 0.000 1.409 41 I HN 0.261 nan 8.210 nan 0.000 0.494 42 P HA 0.148 nan 4.420 nan 0.000 0.271 42 P C -0.215 177.135 177.300 0.083 0.000 1.218 42 P CA -0.350 62.795 63.100 0.075 0.000 0.780 42 P CB 0.677 32.409 31.700 0.054 0.000 0.901 43 A N 4.454 127.319 122.820 0.075 0.000 2.546 43 A HA 0.236 4.555 4.320 -0.002 0.000 0.243 43 A C 0.825 178.436 177.584 0.045 0.000 1.063 43 A CA 0.304 52.381 52.037 0.067 0.000 0.757 43 A CB -0.857 18.178 19.000 0.058 0.000 0.991 43 A HN 0.671 nan 8.150 nan 0.000 0.503 44 M N -0.313 119.307 119.600 0.034 0.000 2.818 44 M HA -0.169 4.310 4.480 -0.002 0.000 0.204 44 M C 0.445 176.747 176.300 0.002 0.000 0.552 44 M CA 1.337 56.635 55.300 -0.003 0.000 0.687 44 M CB -2.498 30.098 32.600 -0.006 0.000 2.512 44 M HN 1.314 nan 8.290 nan 0.000 0.563 45 G N -0.598 108.229 108.800 0.046 0.000 3.058 45 G HA2 0.729 4.688 3.960 -0.002 0.000 0.282 45 G HA3 0.729 4.688 3.960 -0.002 0.000 0.282 45 G C -1.246 173.743 174.900 0.148 0.000 1.248 45 G CA -0.084 45.062 45.100 0.077 0.000 0.822 45 G HN 0.316 nan 8.290 nan 0.000 0.579 46 Q N -1.144 118.732 119.800 0.128 0.000 2.379 46 Q HA 0.604 4.943 4.340 -0.002 0.000 0.278 46 Q C -0.938 175.087 176.000 0.042 0.000 1.068 46 Q CA -0.791 55.078 55.803 0.111 0.000 0.816 46 Q CB 2.155 31.000 28.738 0.179 0.000 1.387 46 Q HN 1.043 nan 8.270 nan 0.000 0.413 47 G N 1.386 110.182 108.800 -0.007 0.000 2.694 47 G HA2 0.647 4.606 3.960 -0.002 0.000 0.290 47 G HA3 0.647 4.606 3.960 -0.002 0.000 0.290 47 G C -1.834 173.043 174.900 -0.037 0.000 1.386 47 G CA -0.796 44.304 45.100 -0.001 0.000 0.872 47 G HN 0.528 nan 8.290 nan 0.000 0.475 48 M N 1.671 121.261 119.600 -0.017 0.000 2.022 48 M HA 0.441 4.920 4.480 -0.002 0.000 0.298 48 M C -0.639 175.661 176.300 -0.000 0.000 0.909 48 M CA -0.379 54.908 55.300 -0.022 0.000 0.914 48 M CB 1.508 34.098 32.600 -0.016 0.000 1.486 48 M HN 0.238 nan 8.290 nan 0.000 0.415 49 V N 3.293 123.211 119.914 0.006 0.000 2.555 49 V HA 0.277 4.396 4.120 -0.002 0.000 0.286 49 V C 0.415 176.527 176.094 0.030 0.000 1.044 49 V CA -0.356 61.959 62.300 0.025 0.000 1.026 49 V CB 0.958 32.806 31.823 0.041 0.000 0.981 49 V HN 0.866 nan 8.190 nan 0.000 0.480 50 S N 3.255 118.974 115.700 0.032 0.000 2.565 50 S HA 0.280 4.748 4.470 -0.002 0.000 0.276 50 S C 1.143 175.775 174.600 0.053 0.000 1.326 50 S CA 0.059 58.281 58.200 0.036 0.000 1.045 50 S CB 1.227 64.444 63.200 0.028 0.000 0.918 50 S HN 1.036 nan 8.310 nan 0.000 0.505 51 T N -2.065 112.525 114.554 0.060 0.000 2.954 51 T HA 0.172 4.521 4.350 -0.002 0.000 0.252 51 T C 0.100 174.841 174.700 0.068 0.000 0.983 51 T CA -0.103 62.048 62.100 0.084 0.000 0.941 51 T CB -0.137 68.797 68.868 0.111 0.000 1.141 51 T HN 0.516 nan 8.240 nan 0.000 0.500 52 D N 1.988 122.415 120.400 0.044 0.000 2.792 52 D HA -0.136 4.503 4.640 -0.002 0.000 0.231 52 D C 0.123 176.442 176.300 0.031 0.000 1.160 52 D CA 1.062 55.078 54.000 0.027 0.000 0.697 52 D CB -1.419 39.393 40.800 0.019 0.000 1.070 52 D HN 0.827 nan 8.370 nan 0.000 0.426 53 I N -3.352 117.248 120.570 0.049 0.000 2.562 53 I HA 0.589 4.758 4.170 -0.002 0.000 0.301 53 I C -0.033 176.077 176.117 -0.011 0.000 1.003 53 I CA -0.625 60.709 61.300 0.058 0.000 1.127 53 I CB 2.273 40.362 38.000 0.148 0.000 1.304 53 I HN -0.257 nan 8.210 nan 0.000 0.446 54 S N 4.440 120.115 115.700 -0.041 0.000 2.607 54 S HA 0.873 5.342 4.470 -0.002 0.000 0.303 54 S C -0.830 173.746 174.600 -0.041 0.000 1.086 54 S CA -0.556 57.544 58.200 -0.168 0.000 0.995 54 S CB 1.728 64.819 63.200 -0.181 0.000 1.084 54 S HN 0.680 nan 8.310 nan 0.000 0.507 55 F N -1.523 118.428 119.950 0.002 0.000 2.678 55 F HA 0.681 5.207 4.527 -0.002 0.000 0.308 55 F C -0.872 174.933 175.800 0.009 0.000 1.118 55 F CA -0.871 57.123 58.000 -0.010 0.000 0.959 55 F CB 1.228 40.210 39.000 -0.030 0.000 1.305 55 F HN 0.310 nan 8.300 nan 0.000 0.443 56 T N 3.032 117.762 114.554 0.294 0.000 2.772 56 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 56 T C -0.125 174.696 174.700 0.203 0.000 0.994 56 T CA -0.670 61.557 62.100 0.211 0.000 0.951 56 T CB 1.083 70.011 68.868 0.100 0.000 0.933 56 T HN 0.784 nan 8.240 nan 0.000 0.447 57 V N 2.913 122.965 119.914 0.231 0.000 3.051 57 V HA 0.512 4.631 4.120 -0.002 0.000 0.306 57 V C -2.511 173.625 176.094 0.070 0.000 1.083 57 V CA -2.324 60.041 62.300 0.108 0.000 1.104 57 V CB -0.237 31.657 31.823 0.118 0.000 1.027 57 V HN 0.495 nan 8.190 nan 0.000 0.483 58 P HA 0.144 nan 4.420 nan 0.000 0.267 58 P C -0.241 177.088 177.300 0.049 0.000 1.200 58 P CA -0.159 62.961 63.100 0.034 0.000 0.772 58 P CB 0.282 31.994 31.700 0.021 0.000 0.855 59 V N 2.590 122.531 119.914 0.045 0.000 2.644 59 V HA 0.197 4.316 4.120 -0.002 0.000 0.305 59 V C 1.611 177.734 176.094 0.048 0.000 1.053 59 V CA 2.049 64.377 62.300 0.048 0.000 1.186 59 V CB -0.686 31.160 31.823 0.038 0.000 0.895 59 V HN 1.046 nan 8.190 nan 0.000 0.490 60 G N 3.305 112.141 108.800 0.060 0.000 2.131 60 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.223 60 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.223 60 G C 0.139 175.084 174.900 0.075 0.000 0.990 60 G CA 0.297 45.433 45.100 0.061 0.000 0.671 60 G HN 1.421 nan 8.290 nan 0.000 0.521 61 T N -2.116 112.494 114.554 0.094 0.000 2.864 61 T HA 0.787 5.136 4.350 -0.002 0.000 0.299 61 T C -0.535 174.278 174.700 0.188 0.000 1.166 61 T CA -0.201 61.957 62.100 0.097 0.000 1.007 61 T CB 2.689 71.571 68.868 0.024 0.000 1.219 61 T HN 1.600 nan 8.240 nan 0.000 0.506 62 Y N -0.684 119.652 120.300 0.059 0.000 2.633 62 Y HA 0.869 5.418 4.550 -0.002 0.000 0.339 62 Y C -0.136 175.819 175.900 0.091 0.000 1.045 62 Y CA -1.652 56.498 58.100 0.084 0.000 1.098 62 Y CB 0.937 39.440 38.460 0.071 0.000 1.296 62 Y HN 0.984 nan 8.280 nan 0.000 0.494 63 G N 2.022 110.851 108.800 0.048 0.000 2.377 63 G HA2 0.461 4.420 3.960 -0.002 0.000 0.316 63 G HA3 0.461 4.420 3.960 -0.002 0.000 0.316 63 G C -1.209 173.666 174.900 -0.043 0.000 1.115 63 G CA -1.046 44.030 45.100 -0.039 0.000 0.952 63 G HN 0.797 nan 8.290 nan 0.000 0.441 64 R N 3.238 123.574 120.500 -0.273 0.000 2.254 64 R HA 0.320 4.659 4.340 -0.002 0.000 0.318 64 R C -0.136 176.182 176.300 0.031 0.000 1.031 64 R CA -0.808 55.257 56.100 -0.059 0.000 0.905 64 R CB 0.607 30.831 30.300 -0.126 0.000 1.050 64 R HN 0.260 nan 8.270 nan 0.000 0.456 65 I N 4.196 124.827 120.570 0.101 0.000 2.337 65 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 65 I C 0.317 176.466 176.117 0.053 0.000 1.046 65 I CA 0.048 61.396 61.300 0.081 0.000 1.324 65 I CB 0.435 38.491 38.000 0.094 0.000 1.409 65 I HN 0.682 nan 8.210 nan 0.000 0.494 66 A N 9.594 132.432 122.820 0.030 0.000 2.423 66 A HA 0.956 5.275 4.320 -0.002 0.000 0.304 66 A C -2.695 174.891 177.584 0.005 0.000 1.104 66 A CA -1.480 50.569 52.037 0.019 0.000 0.757 66 A CB 1.747 20.749 19.000 0.004 0.000 1.313 66 A HN 0.419 nan 8.150 nan 0.000 0.423 67 P HA 0.356 nan 4.420 nan 0.000 0.276 67 P C -0.909 176.373 177.300 -0.029 0.000 1.244 67 P CA -0.421 62.669 63.100 -0.018 0.000 0.801 67 P CB 0.510 32.196 31.700 -0.022 0.000 1.006 68 R N 0.888 121.365 120.500 -0.039 0.000 2.298 68 R HA 0.222 4.561 4.340 -0.002 0.000 0.310 68 R C 1.310 177.581 176.300 -0.049 0.000 1.068 68 R CA -0.187 55.887 56.100 -0.044 0.000 0.957 68 R CB 0.094 30.369 30.300 -0.042 0.000 1.003 68 R HN 0.469 nan 8.270 nan 0.000 0.454 69 S N 2.234 117.908 115.700 -0.044 0.000 2.359 69 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 69 S C 1.962 176.533 174.600 -0.049 0.000 1.035 69 S CA 1.679 59.852 58.200 -0.045 0.000 1.018 69 S CB -0.149 63.028 63.200 -0.038 0.000 0.876 69 S HN 0.927 nan 8.310 nan 0.000 0.448 70 G N 1.234 110.009 108.800 -0.042 0.000 2.422 70 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.218 70 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.218 70 G C 1.304 176.173 174.900 -0.052 0.000 1.140 70 G CA 0.374 45.452 45.100 -0.036 0.000 0.775 70 G HN 0.418 nan 8.290 nan 0.000 0.545 71 L N 0.394 121.572 121.223 -0.076 0.000 2.109 71 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 71 L C 3.394 180.147 176.870 -0.194 0.000 1.086 71 L CA 0.767 55.513 54.840 -0.157 0.000 0.760 71 L CB -0.488 41.456 42.059 -0.190 0.000 0.910 71 L HN 0.298 nan 8.230 nan 0.000 0.437 72 A N 0.284 123.022 122.820 -0.138 0.000 1.873 72 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 72 A C 2.328 179.846 177.584 -0.110 0.000 1.193 72 A CA 2.243 54.203 52.037 -0.127 0.000 0.629 72 A CB -0.981 17.958 19.000 -0.102 0.000 0.826 72 A HN 0.185 nan 8.150 nan 0.000 0.447 73 V N 0.333 120.198 119.914 -0.082 0.000 2.295 73 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 73 V C 2.387 178.450 176.094 -0.051 0.000 1.049 73 V CA 2.353 64.617 62.300 -0.060 0.000 1.024 73 V CB -0.614 31.183 31.823 -0.043 0.000 0.648 73 V HN 0.557 nan 8.190 nan 0.000 0.447 74 K N -0.230 120.138 120.400 -0.054 0.000 2.284 74 K HA 0.121 4.440 4.320 -0.002 0.000 0.198 74 K C 0.948 177.524 176.600 -0.039 0.000 1.048 74 K CA 0.652 56.921 56.287 -0.030 0.000 0.987 74 K CB 0.047 32.544 32.500 -0.005 0.000 0.800 74 K HN 0.475 nan 8.250 nan 0.000 0.486 75 N N -0.261 118.375 118.700 -0.106 0.000 2.143 75 N HA 0.044 4.783 4.740 -0.002 0.000 0.222 75 N C 0.577 175.992 175.510 -0.159 0.000 1.264 75 N CA 0.639 53.598 53.050 -0.152 0.000 0.897 75 N CB 1.818 40.086 38.487 -0.365 0.000 1.092 75 N HN 0.269 nan 8.380 nan 0.000 0.516 76 G N 1.583 110.312 108.800 -0.118 0.000 2.153 76 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.252 76 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.252 76 G C 0.015 174.892 174.900 -0.039 0.000 0.994 76 G CA -0.094 44.969 45.100 -0.061 0.000 0.698 76 G HN 0.218 nan 8.290 nan 0.000 0.521 77 I N 0.283 120.762 120.570 -0.152 0.000 2.474 77 I HA 0.514 4.683 4.170 -0.002 0.000 0.287 77 I C 0.451 176.543 176.117 -0.042 0.000 1.048 77 I CA -0.281 60.947 61.300 -0.119 0.000 1.383 77 I CB 1.332 39.124 38.000 -0.347 0.000 1.412 77 I HN 0.363 nan 8.210 nan 0.000 0.531 78 Q N 4.423 124.277 119.800 0.089 0.000 2.347 78 Q HA 0.415 4.754 4.340 -0.002 0.000 0.271 78 Q C -0.659 175.404 176.000 0.106 0.000 1.064 78 Q CA -0.666 55.212 55.803 0.125 0.000 0.800 78 Q CB 1.774 30.680 28.738 0.279 0.000 1.304 78 Q HN 0.784 nan 8.270 nan 0.000 0.438 79 T N 0.443 115.027 114.554 0.050 0.000 2.919 79 T HA 0.699 5.048 4.350 -0.002 0.000 0.302 79 T C 0.543 175.251 174.700 0.014 0.000 1.031 79 T CA -0.113 61.976 62.100 -0.018 0.000 1.127 79 T CB 1.078 69.946 68.868 0.001 0.000 0.952 79 T HN 0.653 nan 8.240 nan 0.000 0.540 80 G N 0.122 108.803 108.800 -0.198 0.000 2.705 80 G HA2 0.698 4.657 3.960 -0.002 0.000 0.299 80 G HA3 0.698 4.657 3.960 -0.002 0.000 0.299 80 G C 0.491 175.382 174.900 -0.014 0.000 1.315 80 G CA -0.411 44.659 45.100 -0.051 0.000 1.045 80 G HN 1.486 nan 8.290 nan 0.000 0.517 81 A N -1.236 121.612 122.820 0.047 0.000 5.318 81 A HA 0.241 4.560 4.320 -0.002 0.000 0.329 81 A C 2.294 179.903 177.584 0.041 0.000 1.789 81 A CA 3.543 55.594 52.037 0.024 0.000 0.711 81 A CB -1.379 17.605 19.000 -0.027 0.000 1.398 81 A HN 2.921 nan 8.150 nan 0.000 0.392 82 G N -4.381 104.438 108.800 0.031 0.000 2.201 82 G HA2 0.124 4.083 3.960 -0.002 0.000 0.212 82 G HA3 0.124 4.083 3.960 -0.002 0.000 0.212 82 G C 0.351 175.350 174.900 0.164 0.000 0.994 82 G CA 0.653 45.804 45.100 0.085 0.000 0.644 82 G HN 1.963 nan 8.290 nan 0.000 0.508 83 V N 2.363 122.352 119.914 0.124 0.000 2.339 83 V HA 0.480 4.599 4.120 -0.002 0.000 0.261 83 V C 0.570 176.744 176.094 0.133 0.000 1.058 83 V CA -0.496 61.916 62.300 0.187 0.000 0.897 83 V CB 1.374 33.160 31.823 -0.063 0.000 1.052 83 V HN 0.290 nan 8.190 nan 0.000 0.480 84 V N 4.939 125.026 119.914 0.287 0.000 2.348 84 V HA 0.285 4.404 4.120 -0.002 0.000 0.270 84 V C 0.361 176.613 176.094 0.262 0.000 1.037 84 V CA -0.718 61.692 62.300 0.183 0.000 0.872 84 V CB 0.871 32.844 31.823 0.250 0.000 1.002 84 V HN 0.731 nan 8.190 nan 0.000 0.464 85 D N 3.296 123.782 120.400 0.144 0.000 2.357 85 D HA 0.094 4.733 4.640 -0.002 0.000 0.242 85 D C 1.159 177.579 176.300 0.201 0.000 1.153 85 D CA -0.264 53.831 54.000 0.160 0.000 0.918 85 D CB 1.433 42.287 40.800 0.091 0.000 1.181 85 D HN 0.435 nan 8.370 nan 0.000 0.435 86 R N 0.812 121.417 120.500 0.175 0.000 2.152 86 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 86 R C 0.893 177.268 176.300 0.125 0.000 1.117 86 R CA 1.436 57.631 56.100 0.158 0.000 0.981 86 R CB 0.157 30.532 30.300 0.126 0.000 0.870 86 R HN 0.425 nan 8.270 nan 0.000 0.451 87 D N -1.455 119.013 120.400 0.114 0.000 2.349 87 D HA -0.131 4.508 4.640 -0.002 0.000 0.214 87 D C -0.253 176.105 176.300 0.097 0.000 1.063 87 D CA -0.317 53.732 54.000 0.082 0.000 0.847 87 D CB -0.469 40.368 40.800 0.062 0.000 0.933 87 D HN 0.154 nan 8.370 nan 0.000 0.513 88 Y N 2.227 122.517 120.300 -0.017 0.000 2.496 88 Y HA 0.262 4.811 4.550 -0.001 0.000 0.334 88 Y C 1.295 177.139 175.900 -0.094 0.000 1.080 88 Y CA 0.281 58.345 58.100 -0.059 0.000 1.355 88 Y CB 1.027 39.438 38.460 -0.082 0.000 1.193 88 Y HN -0.013 nan 8.280 nan 0.000 0.523 89 T N 1.220 115.398 114.554 -0.628 0.000 3.040 89 T HA 0.346 4.695 4.350 -0.002 0.000 0.266 89 T C 0.922 175.202 174.700 -0.699 0.000 1.005 89 T CA 0.143 61.932 62.100 -0.517 0.000 0.906 89 T CB -0.295 68.417 68.868 -0.260 0.000 1.082 89 T HN 0.737 nan 8.240 nan 0.000 0.531 90 G N 1.082 109.128 108.800 -1.257 0.000 2.683 90 G HA2 0.331 4.290 3.960 -0.002 0.000 0.260 90 G HA3 0.331 4.290 3.960 -0.002 0.000 0.260 90 G C -0.402 174.213 174.900 -0.474 0.000 1.238 90 G CA -0.645 43.991 45.100 -0.774 0.000 0.934 90 G HN 0.556 nan 8.290 nan 0.000 0.534 91 E N -1.226 118.895 120.200 -0.132 0.000 2.384 91 E HA 0.172 4.521 4.350 -0.002 0.000 0.266 91 E C -0.416 176.257 176.600 0.122 0.000 1.012 91 E CA -0.444 55.941 56.400 -0.025 0.000 0.901 91 E CB 0.700 30.402 29.700 0.004 0.000 0.967 91 E HN 0.047 nan 8.360 nan 0.000 0.435 92 V N 6.291 126.242 119.914 0.061 0.000 2.356 92 V HA 0.143 4.262 4.120 -0.002 0.000 0.258 92 V C 0.208 176.341 176.094 0.066 0.000 1.065 92 V CA -0.084 62.259 62.300 0.073 0.000 0.935 92 V CB 0.451 32.230 31.823 -0.073 0.000 1.061 92 V HN 0.595 nan 8.190 nan 0.000 0.484 93 K N 3.314 123.746 120.400 0.052 0.000 2.123 93 K HA 0.711 5.030 4.320 -0.002 0.000 0.248 93 K C -0.940 175.670 176.600 0.017 0.000 0.969 93 K CA -0.822 55.486 56.287 0.036 0.000 0.882 93 K CB 2.381 34.897 32.500 0.025 0.000 1.080 93 K HN 0.357 nan 8.250 nan 0.000 0.441 94 V N 2.440 122.361 119.914 0.012 0.000 2.370 94 V HA 0.150 4.269 4.120 -0.002 0.000 0.283 94 V C -0.213 175.845 176.094 -0.060 0.000 1.023 94 V CA -0.957 61.338 62.300 -0.008 0.000 0.857 94 V CB 1.453 33.286 31.823 0.017 0.000 0.985 94 V HN 0.441 nan 8.190 nan 0.000 0.443 95 V N 7.120 126.964 119.914 -0.118 0.000 2.455 95 V HA 0.346 4.465 4.120 -0.002 0.000 0.273 95 V C 0.047 175.938 176.094 -0.337 0.000 1.045 95 V CA -0.115 62.041 62.300 -0.241 0.000 0.976 95 V CB 0.929 32.572 31.823 -0.300 0.000 0.993 95 V HN 0.600 nan 8.190 nan 0.000 0.475 96 L N 5.632 126.659 121.223 -0.326 0.000 2.346 96 L HA 0.615 4.954 4.340 -0.002 0.000 0.276 96 L C -0.780 175.862 176.870 -0.380 0.000 1.006 96 L CA -0.332 54.336 54.840 -0.285 0.000 0.817 96 L CB 1.815 43.838 42.059 -0.061 0.000 1.272 96 L HN 0.460 nan 8.230 nan 0.000 0.421 97 F N 1.451 121.432 119.950 0.052 0.000 2.420 97 F HA 0.330 4.857 4.527 0.000 0.000 0.342 97 F C 0.526 176.371 175.800 0.075 0.000 1.113 97 F CA -0.631 57.391 58.000 0.036 0.000 1.059 97 F CB 1.258 40.271 39.000 0.022 0.000 1.128 97 F HN 0.417 nan 8.300 nan 0.000 0.475 98 N N 2.026 120.859 118.700 0.222 0.000 2.546 98 N HA 0.163 4.902 4.740 -0.002 0.000 0.238 98 N C -0.032 175.557 175.510 0.130 0.000 0.984 98 N CA -0.381 52.763 53.050 0.157 0.000 0.935 98 N CB 0.227 38.786 38.487 0.120 0.000 1.122 98 N HN 0.511 nan 8.380 nan 0.000 0.510 99 H N -0.286 118.808 119.070 0.040 0.000 2.547 99 H HA 0.106 4.661 4.556 -0.002 0.000 0.266 99 H C 0.848 176.180 175.328 0.008 0.000 0.988 99 H CA 0.153 56.212 56.048 0.017 0.000 1.147 99 H CB 0.250 30.013 29.762 0.001 0.000 1.365 99 H HN 0.510 nan 8.280 nan 0.000 0.589 100 S N -0.185 115.587 115.700 0.121 0.000 2.681 100 S HA 0.049 4.518 4.470 -0.002 0.000 0.270 100 S C 1.111 175.747 174.600 0.059 0.000 1.209 100 S CA -0.743 57.500 58.200 0.072 0.000 0.988 100 S CB 1.315 64.544 63.200 0.050 0.000 1.006 100 S HN 0.168 nan 8.310 nan 0.000 0.558 101 Q N 0.319 120.147 119.800 0.047 0.000 2.365 101 Q HA 0.248 4.587 4.340 -0.002 0.000 0.203 101 Q C -0.321 175.708 176.000 0.048 0.000 0.929 101 Q CA 0.426 56.254 55.803 0.041 0.000 0.948 101 Q CB -0.089 28.668 28.738 0.032 0.000 1.043 101 Q HN 0.543 nan 8.270 nan 0.000 0.505 102 R N 0.443 120.981 120.500 0.063 0.000 2.621 102 R HA 0.278 4.617 4.340 -0.002 0.000 0.292 102 R C -0.867 175.496 176.300 0.105 0.000 0.969 102 R CA -0.739 55.405 56.100 0.075 0.000 0.887 102 R CB 1.341 31.688 30.300 0.078 0.000 1.180 102 R HN -0.083 nan 8.270 nan 0.000 0.450 103 D N 1.851 122.308 120.400 0.095 0.000 2.443 103 D HA -0.047 4.592 4.640 -0.002 0.000 0.239 103 D C -0.814 175.592 176.300 0.177 0.000 1.136 103 D CA 0.549 54.617 54.000 0.114 0.000 0.879 103 D CB 0.494 41.335 40.800 0.069 0.000 1.195 103 D HN 0.314 nan 8.370 nan 0.000 0.443 104 F N 1.541 121.506 119.950 0.025 0.000 2.332 104 F HA 0.451 4.977 4.527 -0.001 0.000 0.368 104 F C -0.019 175.792 175.800 0.017 0.000 1.110 104 F CA -0.901 57.112 58.000 0.022 0.000 1.087 104 F CB 0.635 39.652 39.000 0.027 0.000 1.235 104 F HN 0.310 nan 8.300 nan 0.000 0.470 105 A N 7.507 130.091 122.820 -0.393 0.000 2.409 105 A HA 0.589 4.908 4.320 -0.002 0.000 0.262 105 A C -0.629 176.577 177.584 -0.630 0.000 1.113 105 A CA -0.214 51.593 52.037 -0.383 0.000 0.790 105 A CB 0.154 19.027 19.000 -0.211 0.000 1.046 105 A HN 0.802 nan 8.150 nan 0.000 0.496 106 I N 3.062 123.403 120.570 -0.382 0.000 2.499 106 I HA 0.291 4.460 4.170 -0.002 0.000 0.288 106 I C -0.434 175.598 176.117 -0.141 0.000 1.048 106 I CA -0.764 60.359 61.300 -0.296 0.000 1.062 106 I CB 2.101 39.991 38.000 -0.183 0.000 1.238 106 I HN 0.531 nan 8.210 nan 0.000 0.426 107 K N 5.328 125.669 120.400 -0.099 0.000 2.123 107 K HA 0.359 4.678 4.320 -0.002 0.000 0.259 107 K C -0.310 176.287 176.600 -0.005 0.000 0.960 107 K CA -0.987 55.274 56.287 -0.044 0.000 0.872 107 K CB 1.573 34.052 32.500 -0.035 0.000 1.079 107 K HN 0.472 nan 8.250 nan 0.000 0.440 108 K N 0.337 120.741 120.400 0.007 0.000 2.548 108 K HA -0.178 4.141 4.320 -0.002 0.000 0.277 108 K C 0.754 177.385 176.600 0.050 0.000 1.001 108 K CA 1.777 58.082 56.287 0.030 0.000 1.102 108 K CB -0.193 32.317 32.500 0.017 0.000 0.848 108 K HN 0.848 nan 8.250 nan 0.000 0.487 109 G N 3.059 111.917 108.800 0.097 0.000 2.217 109 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.246 109 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.246 109 G C -0.359 174.681 174.900 0.234 0.000 0.990 109 G CA 0.220 45.409 45.100 0.149 0.000 0.627 109 G HN 0.717 nan 8.290 nan 0.000 0.522 110 D N 1.001 121.485 120.400 0.139 0.000 2.345 110 D HA 0.443 5.082 4.640 -0.002 0.000 0.247 110 D C 1.012 177.345 176.300 0.055 0.000 1.108 110 D CA -0.121 53.933 54.000 0.090 0.000 0.894 110 D CB 0.507 41.322 40.800 0.025 0.000 1.203 110 D HN 0.358 nan 8.370 nan 0.000 0.430 111 R N 1.100 121.564 120.500 -0.061 0.000 2.347 111 R HA 0.214 4.553 4.340 -0.002 0.000 0.304 111 R C 0.801 177.071 176.300 -0.050 0.000 1.072 111 R CA -0.269 55.698 56.100 -0.221 0.000 0.980 111 R CB 0.904 31.018 30.300 -0.309 0.000 0.986 111 R HN 0.318 nan 8.270 nan 0.000 0.448 112 V N -1.606 118.285 119.914 -0.038 0.000 3.485 112 V HA 0.562 4.681 4.120 -0.002 0.000 0.280 112 V C 0.288 176.393 176.094 0.019 0.000 1.495 112 V CA 0.520 62.851 62.300 0.051 0.000 1.018 112 V CB 0.365 32.239 31.823 0.084 0.000 0.818 112 V HN 0.765 nan 8.190 nan 0.000 0.436 113 A N 0.786 123.594 122.820 -0.020 0.000 2.457 113 A HA 0.783 5.102 4.320 -0.002 0.000 0.305 113 A C -1.639 175.929 177.584 -0.028 0.000 1.110 113 A CA -0.214 51.814 52.037 -0.014 0.000 0.616 113 A CB 1.001 20.009 19.000 0.013 0.000 1.371 113 A HN 0.678 nan 8.150 nan 0.000 0.525 114 Q N -0.536 119.259 119.800 -0.008 0.000 2.456 114 Q HA 0.771 5.110 4.340 -0.002 0.000 0.283 114 Q C -1.702 174.312 176.000 0.023 0.000 1.084 114 Q CA -0.888 54.914 55.803 -0.002 0.000 0.801 114 Q CB 2.041 30.763 28.738 -0.027 0.000 1.434 114 Q HN 1.104 nan 8.270 nan 0.000 0.419 115 L N 2.093 123.346 121.223 0.050 0.000 2.305 115 L HA 0.595 4.934 4.340 -0.002 0.000 0.284 115 L C -1.612 175.286 176.870 0.047 0.000 1.013 115 L CA -0.509 54.347 54.840 0.026 0.000 0.819 115 L CB 1.220 43.238 42.059 -0.068 0.000 1.227 115 L HN 0.726 nan 8.230 nan 0.000 0.417 116 I N 5.820 126.368 120.570 -0.037 0.000 2.404 116 I HA 0.288 4.457 4.170 -0.002 0.000 0.293 116 I C -0.383 175.655 176.117 -0.131 0.000 0.992 116 I CA -0.698 60.565 61.300 -0.063 0.000 1.149 116 I CB 1.847 39.795 38.000 -0.087 0.000 1.315 116 I HN 0.477 nan 8.210 nan 0.000 0.446 117 L N 6.320 127.497 121.223 -0.076 0.000 2.387 117 L HA 0.202 4.541 4.340 -0.002 0.000 0.267 117 L C 0.210 176.998 176.870 -0.136 0.000 1.197 117 L CA -0.256 54.520 54.840 -0.106 0.000 1.070 117 L CB -0.484 41.568 42.059 -0.012 0.000 1.349 117 L HN 0.519 nan 8.230 nan 0.000 0.422 118 E N 3.427 123.462 120.200 -0.275 0.000 2.257 118 E HA 0.134 4.483 4.350 -0.002 0.000 0.278 118 E C -0.196 176.370 176.600 -0.057 0.000 1.049 118 E CA -0.134 56.142 56.400 -0.206 0.000 0.876 118 E CB 1.140 30.606 29.700 -0.390 0.000 1.035 118 E HN 0.362 nan 8.360 nan 0.000 0.419 119 K N 3.269 123.672 120.400 0.006 0.000 2.270 119 K HA 0.390 4.709 4.320 -0.002 0.000 0.276 119 K C 0.523 177.177 176.600 0.090 0.000 1.023 119 K CA -0.039 56.276 56.287 0.046 0.000 0.955 119 K CB 0.578 33.097 32.500 0.030 0.000 0.975 119 K HN 0.490 nan 8.250 nan 0.000 0.471 120 I N -2.354 118.280 120.570 0.105 0.000 3.102 120 I HA 0.338 4.507 4.170 -0.002 0.000 0.310 120 I C -0.870 175.291 176.117 0.074 0.000 1.246 120 I CA -1.407 59.961 61.300 0.113 0.000 0.979 120 I CB 1.844 39.948 38.000 0.174 0.000 1.267 120 I HN 0.096 nan 8.210 nan 0.000 0.451 121 V N 3.260 123.207 119.914 0.055 0.000 2.353 121 V HA 0.182 4.301 4.120 -0.002 0.000 0.264 121 V C -0.092 176.023 176.094 0.035 0.000 1.049 121 V CA 0.014 62.338 62.300 0.039 0.000 0.896 121 V CB 0.336 32.176 31.823 0.028 0.000 1.025 121 V HN 0.895 nan 8.190 nan 0.000 0.475 122 D N 2.577 123.000 120.400 0.039 0.000 2.501 122 D HA 0.067 4.706 4.640 -0.002 0.000 0.226 122 D C 0.266 176.581 176.300 0.025 0.000 1.198 122 D CA -0.226 53.793 54.000 0.032 0.000 0.830 122 D CB 0.352 41.180 40.800 0.046 0.000 1.014 122 D HN 0.617 nan 8.370 nan 0.000 0.496 123 D N -0.406 120.007 120.400 0.022 0.000 3.007 123 D HA 0.286 4.925 4.640 -0.002 0.000 0.363 123 D C -0.089 176.220 176.300 0.014 0.000 1.474 123 D CA -0.645 53.365 54.000 0.017 0.000 0.767 123 D CB -0.291 40.520 40.800 0.019 0.000 1.227 123 D HN 0.164 nan 8.370 nan 0.000 0.471 124 A N 0.288 123.115 122.820 0.012 0.000 2.332 124 A HA 0.441 4.760 4.320 -0.002 0.000 0.258 124 A C 0.325 177.914 177.584 0.007 0.000 1.087 124 A CA -0.408 51.635 52.037 0.010 0.000 0.802 124 A CB 0.660 19.665 19.000 0.008 0.000 1.042 124 A HN 0.204 nan 8.150 nan 0.000 0.489 125 Q N 1.090 120.894 119.800 0.007 0.000 2.296 125 Q HA 0.308 4.647 4.340 -0.002 0.000 0.257 125 Q C -0.623 175.380 176.000 0.004 0.000 0.942 125 Q CA -0.175 55.631 55.803 0.005 0.000 0.939 125 Q CB 1.249 29.991 28.738 0.005 0.000 1.198 125 Q HN 0.634 nan 8.270 nan 0.000 0.429 126 I N 3.178 123.750 120.570 0.003 0.000 2.533 126 I HA 0.091 4.260 4.170 -0.002 0.000 0.284 126 I C -0.116 176.002 176.117 0.002 0.000 1.109 126 I CA 0.103 61.403 61.300 0.001 0.000 1.412 126 I CB 0.644 38.644 38.000 0.000 0.000 1.396 126 I HN 0.238 nan 8.210 nan 0.000 0.543 127 V N 7.582 127.497 119.914 0.001 0.000 2.623 127 V HA 0.281 4.400 4.120 -0.002 0.000 0.304 127 V C -0.208 175.887 176.094 0.001 0.000 1.054 127 V CA -0.643 61.658 62.300 0.001 0.000 0.882 127 V CB 2.573 34.397 31.823 0.002 0.000 1.002 127 V HN 0.368 nan 8.190 nan 0.000 0.424 128 V N 6.180 126.094 119.914 0.001 0.000 2.370 128 V HA 0.550 4.669 4.120 -0.002 0.000 0.279 128 V C -0.043 176.051 176.094 0.000 0.000 1.029 128 V CA -0.275 62.025 62.300 0.000 0.000 0.870 128 V CB 1.717 33.541 31.823 0.000 0.000 0.984 128 V HN 0.734 nan 8.190 nan 0.000 0.451 129 V N 1.575 121.490 119.914 0.000 0.000 2.960 129 V HA 0.648 4.767 4.120 -0.002 0.000 0.315 129 V C 0.504 176.598 176.094 0.000 0.000 1.087 129 V CA -0.595 61.706 62.300 0.001 0.000 0.982 129 V CB 2.148 33.971 31.823 0.001 0.000 1.039 129 V HN 0.562 nan 8.190 nan 0.000 0.437 130 D N 1.017 121.417 120.400 0.000 0.000 2.194 130 D HA 0.106 4.745 4.640 -0.002 0.000 0.204 130 D C 0.874 177.174 176.300 0.000 0.000 0.964 130 D CA 1.813 55.813 54.000 0.000 0.000 0.846 130 D CB 0.647 41.447 40.800 0.000 0.000 0.962 130 D HN 0.767 nan 8.370 nan 0.000 0.490 131 S N -0.804 114.896 115.700 0.000 0.000 2.546 131 S HA 0.305 4.774 4.470 -0.002 0.000 0.272 131 S C 0.528 175.129 174.600 0.000 0.000 1.140 131 S CA -0.727 57.473 58.200 0.000 0.000 0.920 131 S CB 0.801 64.001 63.200 0.000 0.000 1.083 131 S HN -0.031 nan 8.310 nan 0.000 0.476 132 L N 2.143 123.366 121.223 0.000 0.000 2.240 132 L HA 0.247 4.586 4.340 -0.002 0.000 0.211 132 L C 1.671 178.541 176.870 0.001 0.000 1.106 132 L CA 1.212 56.052 54.840 0.001 0.000 0.793 132 L CB -0.740 41.319 42.059 0.001 0.000 0.927 132 L HN 0.866 nan 8.230 nan 0.000 0.446 133 E N 0.000 120.200 120.200 0.001 0.000 2.725 133 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 133 E CA 0.000 56.401 56.400 0.001 0.000 0.976 133 E CB 0.000 29.700 29.700 0.001 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440