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 1lgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.028 0.000 1.109 2 T CA 0.000 62.108 62.100 0.014 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 A N 1.778 124.617 122.820 0.032 0.000 2.599 3 A HA 0.882 5.204 4.320 0.003 0.000 0.290 3 A C -1.567 176.040 177.584 0.038 0.000 1.101 3 A CA -0.846 51.223 52.037 0.054 0.000 0.674 3 A CB 1.007 20.055 19.000 0.079 0.000 1.277 3 A HN 0.764 nan 8.150 nan 0.000 0.419 4 L N 0.724 121.969 121.223 0.037 0.000 2.436 4 L HA 0.400 4.742 4.340 0.003 0.000 0.265 4 L C 0.247 177.142 176.870 0.042 0.000 1.168 4 L CA -0.318 54.532 54.840 0.017 0.000 0.815 4 L CB 1.039 43.085 42.059 -0.022 0.000 1.109 4 L HN 0.730 nan 8.230 nan 0.000 0.462 5 T N 2.292 116.871 114.554 0.041 0.000 2.728 5 T HA 0.367 4.719 4.350 0.003 0.000 0.296 5 T C -0.230 174.514 174.700 0.072 0.000 0.940 5 T CA -0.471 61.661 62.100 0.053 0.000 1.013 5 T CB 0.786 69.681 68.868 0.045 0.000 0.912 5 T HN 0.475 nan 8.240 nan 0.000 0.484 6 Q N 2.794 122.642 119.800 0.080 0.000 2.433 6 Q HA 0.475 4.817 4.340 0.003 0.000 0.279 6 Q C -2.436 173.612 176.000 0.079 0.000 1.105 6 Q CA -2.328 53.538 55.803 0.106 0.000 0.815 6 Q CB 1.924 30.739 28.738 0.128 0.000 1.403 6 Q HN 0.411 nan 8.270 nan 0.000 0.435 7 P HA 0.064 nan 4.420 nan 0.000 0.274 7 P C -0.487 176.840 177.300 0.045 0.000 1.231 7 P CA 0.089 63.221 63.100 0.053 0.000 0.790 7 P CB 1.101 32.828 31.700 0.046 0.000 0.951 8 A N 2.457 125.299 122.820 0.036 0.000 1.969 8 A HA 0.035 4.357 4.320 0.003 0.000 0.218 8 A C 1.061 178.662 177.584 0.029 0.000 1.169 8 A CA 1.608 53.663 52.037 0.029 0.000 0.635 8 A CB -0.627 18.390 19.000 0.029 0.000 0.810 8 A HN 0.775 nan 8.150 nan 0.000 0.445 9 S N -2.242 113.476 115.700 0.031 0.000 2.565 9 S HA 0.611 5.083 4.470 0.003 0.000 0.269 9 S C -0.870 173.745 174.600 0.026 0.000 1.153 9 S CA -0.100 58.120 58.200 0.033 0.000 0.835 9 S CB 1.370 64.591 63.200 0.035 0.000 1.122 9 S HN 1.476 nan 8.310 nan 0.000 0.462 10 V N -1.265 118.663 119.914 0.024 0.000 3.114 10 V HA 1.030 5.151 4.120 0.003 0.000 0.308 10 V C -0.654 175.447 176.094 0.013 0.000 1.168 10 V CA -0.299 62.005 62.300 0.006 0.000 1.015 10 V CB 1.239 33.048 31.823 -0.023 0.000 1.050 10 V HN 1.797 nan 8.190 nan 0.000 0.433 11 S N 0.199 115.901 115.700 0.004 0.000 2.550 11 S HA 1.018 5.490 4.470 0.003 0.000 0.270 11 S C -0.318 174.282 174.600 -0.001 0.000 1.145 11 S CA -0.113 58.096 58.200 0.014 0.000 0.852 11 S CB 1.459 64.677 63.200 0.030 0.000 1.119 11 S HN 2.370 nan 8.310 nan 0.000 0.465 12 G N 0.346 109.147 108.800 0.001 0.000 2.608 12 G HA2 0.638 4.600 3.960 0.003 0.000 0.291 12 G HA3 0.638 4.600 3.960 0.003 0.000 0.291 12 G C -1.296 173.601 174.900 -0.005 0.000 1.425 12 G CA -0.691 44.402 45.100 -0.012 0.000 0.787 12 G HN 0.837 nan 8.290 nan 0.000 0.484 13 S N 0.432 116.123 115.700 -0.014 0.000 2.722 13 S HA 0.711 5.183 4.470 0.003 0.000 0.292 13 S C -2.575 172.008 174.600 -0.030 0.000 1.135 13 S CA -0.941 57.250 58.200 -0.015 0.000 1.003 13 S CB 1.814 65.007 63.200 -0.013 0.000 1.067 13 S HN 0.416 nan 8.310 nan 0.000 0.546 14 P HA 0.225 nan 4.420 nan 0.000 0.266 14 P C 0.890 178.164 177.300 -0.044 0.000 1.195 14 P CA 0.938 64.012 63.100 -0.043 0.000 0.768 14 P CB 0.218 31.889 31.700 -0.048 0.000 0.838 15 G N 1.196 109.965 108.800 -0.052 0.000 2.268 15 G HA2 -0.247 3.715 3.960 0.003 0.000 0.240 15 G HA3 -0.247 3.715 3.960 0.003 0.000 0.240 15 G C 0.335 175.198 174.900 -0.060 0.000 1.010 15 G CA -0.168 44.900 45.100 -0.054 0.000 0.618 15 G HN 0.568 nan 8.290 nan 0.000 0.516 16 Q N 0.202 119.966 119.800 -0.059 0.000 2.397 16 Q HA 0.651 4.993 4.340 0.003 0.000 0.193 16 Q C -0.135 175.813 176.000 -0.087 0.000 1.083 16 Q CA 0.285 56.050 55.803 -0.063 0.000 1.108 16 Q CB 0.752 29.459 28.738 -0.051 0.000 1.172 16 Q HN 0.267 nan 8.270 nan 0.000 0.617 17 S N -0.068 115.578 115.700 -0.090 0.000 2.526 17 S HA 0.611 5.083 4.470 0.003 0.000 0.293 17 S C -0.869 173.662 174.600 -0.115 0.000 1.092 17 S CA -0.600 57.530 58.200 -0.117 0.000 0.980 17 S CB 0.895 64.029 63.200 -0.111 0.000 1.048 17 S HN 0.340 nan 8.310 nan 0.000 0.483 18 I N 1.848 122.328 120.570 -0.150 0.000 2.533 18 I HA 0.367 4.539 4.170 0.003 0.000 0.290 18 I C -0.631 175.376 176.117 -0.183 0.000 1.056 18 I CA -0.370 60.842 61.300 -0.147 0.000 1.057 18 I CB 2.475 40.381 38.000 -0.157 0.000 1.240 18 I HN 0.440 nan 8.210 nan 0.000 0.423 19 T N 5.347 119.811 114.554 -0.151 0.000 2.786 19 T HA 0.449 4.801 4.350 0.003 0.000 0.283 19 T C -0.394 174.216 174.700 -0.150 0.000 0.992 19 T CA -0.403 61.597 62.100 -0.167 0.000 0.954 19 T CB 1.590 70.391 68.868 -0.113 0.000 0.934 19 T HN 0.140 nan 8.240 nan 0.000 0.440 20 V N 4.179 123.961 119.914 -0.221 0.000 2.398 20 V HA 0.537 4.659 4.120 0.003 0.000 0.286 20 V C 0.519 176.619 176.094 0.010 0.000 1.026 20 V CA -0.789 61.443 62.300 -0.113 0.000 0.868 20 V CB 1.549 33.271 31.823 -0.168 0.000 0.982 20 V HN 1.041 nan 8.190 nan 0.000 0.443 21 S N 3.534 119.312 115.700 0.131 0.000 2.654 21 S HA 0.641 5.113 4.470 0.003 0.000 0.283 21 S C -0.429 174.362 174.600 0.317 0.000 1.180 21 S CA -0.689 57.635 58.200 0.206 0.000 1.021 21 S CB 1.687 64.956 63.200 0.115 0.000 1.018 21 S HN 0.942 nan 8.310 nan 0.000 0.532 22 c N 3.292 122.066 118.600 0.290 0.000 2.679 22 c HA 0.721 5.293 4.570 0.003 0.000 0.354 22 c C -0.019 174.134 174.090 0.105 0.000 1.067 22 c CA 0.119 56.557 56.329 0.182 0.000 1.317 22 c CB -0.100 42.478 42.510 0.114 0.000 1.843 22 c HN 1.175 nan 8.230 nan 0.000 0.459 23 T N 1.563 116.160 114.554 0.072 0.000 2.945 23 T HA 0.732 5.084 4.350 0.003 0.000 0.286 23 T C 0.970 175.688 174.700 0.030 0.000 1.025 23 T CA 0.538 62.669 62.100 0.052 0.000 1.039 23 T CB 1.542 70.439 68.868 0.048 0.000 1.068 23 T HN 2.407 nan 8.240 nan 0.000 0.497 24 G N 0.199 109.013 108.800 0.024 0.000 2.131 24 G HA2 -0.274 3.688 3.960 0.003 0.000 0.223 24 G HA3 -0.274 3.688 3.960 0.003 0.000 0.223 24 G C 0.709 175.612 174.900 0.005 0.000 0.990 24 G CA 0.511 45.618 45.100 0.012 0.000 0.671 24 G HN 1.755 nan 8.290 nan 0.000 0.521 25 V N -2.032 117.889 119.914 0.011 0.000 2.453 25 V HA 0.217 4.339 4.120 0.003 0.000 0.247 25 V C 1.797 177.908 176.094 0.029 0.000 1.048 25 V CA 1.442 63.748 62.300 0.009 0.000 1.049 25 V CB -0.756 31.077 31.823 0.016 0.000 0.672 25 V HN 0.647 nan 8.190 nan 0.000 0.457 26 S N 2.780 118.497 115.700 0.029 0.000 3.074 26 S HA 0.065 4.537 4.470 0.003 0.000 0.359 26 S C 0.698 175.320 174.600 0.036 0.000 1.207 26 S CA 0.728 58.946 58.200 0.030 0.000 1.061 26 S CB -0.445 62.763 63.200 0.014 0.000 0.769 26 S HN 1.082 nan 8.310 nan 0.000 0.512 27 S N 4.367 120.107 115.700 0.065 0.000 2.576 27 S HA 0.278 4.750 4.470 0.003 0.000 0.276 27 S C 1.129 175.729 174.600 -0.001 0.000 1.339 27 S CA -0.822 57.440 58.200 0.104 0.000 1.039 27 S CB 0.364 63.726 63.200 0.271 0.000 0.902 27 S HN 0.457 nan 8.310 nan 0.000 0.516 28 I N 2.101 122.681 120.570 0.017 0.000 2.368 28 I HA 0.057 4.229 4.170 0.003 0.000 0.238 28 I C 1.094 177.184 176.117 -0.045 0.000 1.076 28 I CA 0.694 61.986 61.300 -0.014 0.000 1.397 28 I CB -1.470 36.533 38.000 0.004 0.000 1.141 28 I HN 0.751 nan 8.210 nan 0.000 0.430 29 V N 0.810 120.727 119.914 0.004 0.000 2.427 29 V HA 0.726 4.848 4.120 0.003 0.000 0.268 29 V C 0.420 176.357 176.094 -0.262 0.000 1.046 29 V CA -0.164 62.124 62.300 -0.020 0.000 0.970 29 V CB -0.321 31.567 31.823 0.109 0.000 1.001 29 V HN 0.702 nan 8.190 nan 0.000 0.476 30 G N 3.946 112.540 108.800 -0.343 0.000 2.582 30 G HA2 -0.050 3.912 3.960 0.003 0.000 0.222 30 G HA3 -0.050 3.912 3.960 0.003 0.000 0.222 30 G C -0.027 174.521 174.900 -0.586 0.000 1.311 30 G CA -0.210 44.510 45.100 -0.634 0.000 0.915 30 G HN 1.543 nan 8.290 nan 0.000 0.528 31 S N 0.240 115.598 115.700 -0.570 0.000 2.665 31 S HA 0.471 4.943 4.470 0.003 0.000 0.235 31 S C 0.047 174.583 174.600 -0.107 0.000 1.084 31 S CA -0.441 57.607 58.200 -0.254 0.000 1.151 31 S CB -0.309 62.820 63.200 -0.119 0.000 1.151 31 S HN 0.556 nan 8.310 nan 0.000 0.461 32 Y N 1.456 121.782 120.300 0.043 0.000 2.805 32 Y HA 0.035 4.587 4.550 0.003 0.000 0.337 32 Y C 1.336 177.260 175.900 0.041 0.000 1.252 32 Y CA -0.148 57.975 58.100 0.038 0.000 1.515 32 Y CB 0.275 38.789 38.460 0.090 0.000 1.305 32 Y HN 0.254 nan 8.280 nan 0.000 0.600 33 N N 3.117 121.936 118.700 0.197 0.000 2.599 33 N HA 0.218 4.960 4.740 0.003 0.000 0.309 33 N C -1.551 174.018 175.510 0.098 0.000 1.743 33 N CA -0.102 53.017 53.050 0.115 0.000 0.918 33 N CB -0.083 38.450 38.487 0.076 0.000 1.339 33 N HN 0.529 nan 8.380 nan 0.000 0.493 34 L N 0.502 121.797 121.223 0.120 0.000 2.589 34 L HA 0.508 4.850 4.340 0.003 0.000 0.244 34 L C -0.548 176.357 176.870 0.059 0.000 1.159 34 L CA -0.746 54.144 54.840 0.082 0.000 1.074 34 L CB 0.399 42.492 42.059 0.056 0.000 1.391 34 L HN -0.173 nan 8.230 nan 0.000 0.423 35 V N 0.539 120.479 119.914 0.044 0.000 2.394 35 V HA 0.464 4.586 4.120 0.003 0.000 0.282 35 V C 0.328 176.414 176.094 -0.013 0.000 1.031 35 V CA -0.061 62.231 62.300 -0.013 0.000 0.881 35 V CB 1.769 33.603 31.823 0.018 0.000 0.982 35 V HN 0.619 nan 8.190 nan 0.000 0.451 36 S N 2.953 118.579 115.700 -0.123 0.000 2.599 36 S HA 0.726 5.198 4.470 0.003 0.000 0.294 36 S C -1.494 172.927 174.600 -0.298 0.000 1.094 36 S CA -0.619 57.511 58.200 -0.116 0.000 0.931 36 S CB 1.696 64.816 63.200 -0.133 0.000 1.093 36 S HN 0.645 nan 8.310 nan 0.000 0.488 37 W N 1.056 122.252 121.300 -0.175 0.000 2.819 37 W HA 0.669 5.331 4.660 0.003 0.000 0.337 37 W C -1.395 174.978 176.519 -0.245 0.000 1.077 37 W CA -0.462 56.872 57.345 -0.018 0.000 1.226 37 W CB 1.086 30.590 29.460 0.073 0.000 1.419 37 W HN 0.558 nan 8.180 nan 0.000 0.502 38 Y N 0.804 121.378 120.300 0.457 0.000 2.545 38 Y HA 0.428 4.980 4.550 0.003 0.000 0.348 38 Y C -0.243 175.789 175.900 0.219 0.000 1.002 38 Y CA -1.499 56.772 58.100 0.284 0.000 1.039 38 Y CB 2.121 40.733 38.460 0.254 0.000 1.271 38 Y HN 0.295 nan 8.280 nan 0.000 0.467 39 Q N 2.160 122.045 119.800 0.142 0.000 2.337 39 Q HA 0.429 4.771 4.340 0.003 0.000 0.266 39 Q C -1.571 174.342 176.000 -0.145 0.000 1.023 39 Q CA -0.847 54.796 55.803 -0.266 0.000 0.829 39 Q CB 1.969 30.510 28.738 -0.328 0.000 1.306 39 Q HN 0.806 nan 8.270 nan 0.000 0.449 40 Q N 2.867 122.519 119.800 -0.247 0.000 2.303 40 Q HA 0.270 4.612 4.340 0.003 0.000 0.267 40 Q C -1.592 174.292 176.000 -0.193 0.000 1.011 40 Q CA -0.531 55.213 55.803 -0.099 0.000 0.740 40 Q CB 1.131 29.903 28.738 0.057 0.000 1.250 40 Q HN 0.765 nan 8.270 nan 0.000 0.458 41 H N 2.749 121.794 119.070 -0.042 0.000 2.505 41 H HA 0.309 4.867 4.556 0.004 0.000 0.351 41 H C -2.160 173.166 175.328 -0.003 0.000 1.151 41 H CA -1.454 54.581 56.048 -0.022 0.000 1.339 41 H CB 0.687 30.438 29.762 -0.019 0.000 1.483 41 H HN 0.466 nan 8.280 nan 0.000 0.558 42 P HA -0.036 nan 4.420 nan 0.000 0.260 42 P C 0.680 178.017 177.300 0.062 0.000 1.172 42 P CA 1.300 64.448 63.100 0.081 0.000 0.760 42 P CB 0.268 32.017 31.700 0.082 0.000 0.773 43 G N 1.814 110.637 108.800 0.038 0.000 2.166 43 G HA2 -0.274 3.688 3.960 0.003 0.000 0.260 43 G HA3 -0.274 3.688 3.960 0.003 0.000 0.260 43 G C 0.072 174.982 174.900 0.016 0.000 0.986 43 G CA 0.151 45.263 45.100 0.020 0.000 0.683 43 G HN 0.560 nan 8.290 nan 0.000 0.527 44 K N -0.415 120.002 120.400 0.028 0.000 2.350 44 K HA 0.774 5.096 4.320 0.003 0.000 0.241 44 K C 0.329 176.933 176.600 0.007 0.000 0.994 44 K CA -0.362 55.939 56.287 0.023 0.000 0.839 44 K CB 1.971 34.501 32.500 0.050 0.000 1.244 44 K HN 0.459 nan 8.250 nan 0.000 0.443 45 A N 1.914 124.733 122.820 -0.002 0.000 2.407 45 A HA 0.374 4.696 4.320 0.003 0.000 0.248 45 A C -2.281 175.300 177.584 -0.005 0.000 1.082 45 A CA -1.041 50.981 52.037 -0.024 0.000 0.785 45 A CB -0.479 18.510 19.000 -0.019 0.000 1.020 45 A HN 0.335 nan 8.150 nan 0.000 0.489 46 P HA 0.194 nan 4.420 nan 0.000 0.269 46 P C -0.598 176.775 177.300 0.122 0.000 1.209 46 P CA 0.034 63.151 63.100 0.028 0.000 0.776 46 P CB 0.493 32.141 31.700 -0.087 0.000 0.876 47 K N 3.069 123.565 120.400 0.160 0.000 2.270 47 K HA 0.395 4.716 4.320 0.003 0.000 0.255 47 K C -0.983 175.712 176.600 0.158 0.000 0.936 47 K CA -0.961 55.406 56.287 0.132 0.000 0.809 47 K CB 0.881 33.417 32.500 0.062 0.000 1.131 47 K HN 0.230 nan 8.250 nan 0.000 0.427 48 L N 5.638 126.922 121.223 0.102 0.000 2.410 48 L HA 0.140 4.482 4.340 0.003 0.000 0.273 48 L C 0.101 176.926 176.870 -0.075 0.000 1.144 48 L CA 0.496 55.285 54.840 -0.086 0.000 0.863 48 L CB 0.480 42.489 42.059 -0.083 0.000 1.140 48 L HN 0.885 nan 8.230 nan 0.000 0.463 49 L N 3.088 124.256 121.223 -0.092 0.000 2.467 49 L HA 0.273 4.614 4.340 0.003 0.000 0.213 49 L C 0.354 177.257 176.870 0.055 0.000 1.053 49 L CA 0.578 55.376 54.840 -0.069 0.000 0.847 49 L CB 0.005 42.000 42.059 -0.106 0.000 1.075 49 L HN 0.813 nan 8.230 nan 0.000 0.479 50 T N -2.262 112.357 114.554 0.109 0.000 2.853 50 T HA 0.557 4.909 4.350 0.003 0.000 0.311 50 T C -1.205 173.628 174.700 0.222 0.000 1.307 50 T CA -0.642 61.564 62.100 0.176 0.000 1.019 50 T CB 2.194 71.165 68.868 0.172 0.000 1.264 50 T HN 0.104 nan 8.240 nan 0.000 0.497 51 Y N -1.446 118.867 120.300 0.022 0.000 2.655 51 Y HA 0.757 5.309 4.550 0.003 0.000 0.336 51 Y C -0.006 175.911 175.900 0.027 0.000 1.154 51 Y CA -1.516 56.583 58.100 -0.002 0.000 1.055 51 Y CB 0.556 38.997 38.460 -0.032 0.000 1.295 51 Y HN 0.887 nan 8.280 nan 0.000 0.465 52 E N 1.083 121.330 120.200 0.079 0.000 2.269 52 E HA -0.223 4.129 4.350 0.003 0.000 0.223 52 E C 0.327 176.902 176.600 -0.042 0.000 1.244 52 E CA 1.018 57.417 56.400 -0.001 0.000 0.713 52 E CB -1.019 28.650 29.700 -0.052 0.000 1.178 52 E HN 0.837 nan 8.360 nan 0.000 0.370 53 V N -1.681 118.249 119.914 0.026 0.000 0.489 53 V HA -0.505 3.617 4.120 0.003 0.000 0.092 53 V C 1.058 177.183 176.094 0.050 0.000 2.367 53 V CA 2.744 65.084 62.300 0.067 0.000 3.630 53 V CB -1.006 30.848 31.823 0.051 0.000 0.914 53 V HN 0.766 nan 8.190 nan 0.000 0.957 54 N N -1.122 117.551 118.700 -0.046 0.000 2.232 54 N HA 0.202 4.944 4.740 0.003 0.000 0.240 54 N C -0.281 175.141 175.510 -0.146 0.000 1.307 54 N CA -0.244 52.770 53.050 -0.059 0.000 0.859 54 N CB 0.350 38.816 38.487 -0.034 0.000 1.260 54 N HN 0.627 nan 8.380 nan 0.000 0.501 55 K N 0.802 121.004 120.400 -0.329 0.000 2.118 55 K HA 0.345 4.667 4.320 0.003 0.000 0.267 55 K C -0.391 175.986 176.600 -0.372 0.000 0.991 55 K CA -0.630 55.370 56.287 -0.479 0.000 0.916 55 K CB 1.983 33.880 32.500 -1.005 0.000 1.041 55 K HN 0.156 nan 8.250 nan 0.000 0.455 56 R N 2.947 123.382 120.500 -0.108 0.000 2.599 56 R HA 0.365 4.707 4.340 0.003 0.000 0.295 56 R C -2.654 173.790 176.300 0.240 0.000 0.963 56 R CA -1.692 54.464 56.100 0.092 0.000 0.883 56 R CB 1.202 31.550 30.300 0.079 0.000 1.171 56 R HN 0.304 nan 8.270 nan 0.000 0.450 57 P HA 0.057 nan 4.420 nan 0.000 0.270 57 P C -0.818 176.555 177.300 0.121 0.000 1.223 57 P CA -0.102 63.123 63.100 0.207 0.000 0.785 57 P CB 0.782 32.539 31.700 0.094 0.000 0.923 58 S N 0.600 116.353 115.700 0.088 0.000 2.572 58 S HA 0.399 4.871 4.470 0.003 0.000 0.279 58 S C 1.452 176.084 174.600 0.052 0.000 1.341 58 S CA 0.740 58.979 58.200 0.064 0.000 1.043 58 S CB 0.201 63.430 63.200 0.048 0.000 0.887 58 S HN 0.909 nan 8.310 nan 0.000 0.516 59 G N 0.708 109.539 108.800 0.051 0.000 2.234 59 G HA2 -0.236 3.726 3.960 0.003 0.000 0.235 59 G HA3 -0.236 3.726 3.960 0.003 0.000 0.235 59 G C 0.018 174.954 174.900 0.060 0.000 0.997 59 G CA -0.048 45.080 45.100 0.047 0.000 0.623 59 G HN 0.729 nan 8.290 nan 0.000 0.514 60 V N 1.998 121.956 119.914 0.072 0.000 2.407 60 V HA 0.651 4.773 4.120 0.003 0.000 0.278 60 V C 1.182 177.373 176.094 0.162 0.000 1.037 60 V CA 0.214 62.570 62.300 0.094 0.000 0.900 60 V CB 1.476 33.336 31.823 0.061 0.000 0.983 60 V HN 0.611 nan 8.190 nan 0.000 0.459 61 S N 2.817 118.668 115.700 0.251 0.000 2.558 61 S HA -0.037 4.435 4.470 0.003 0.000 0.288 61 S C 1.168 175.908 174.600 0.233 0.000 1.318 61 S CA -0.014 58.329 58.200 0.239 0.000 1.056 61 S CB 0.357 63.719 63.200 0.270 0.000 0.853 61 S HN 0.962 nan 8.310 nan 0.000 0.505 62 D N 3.729 124.193 120.400 0.106 0.000 2.363 62 D HA -0.045 4.597 4.640 0.003 0.000 0.226 62 D C 1.360 177.654 176.300 -0.010 0.000 1.020 62 D CA 0.420 54.457 54.000 0.061 0.000 0.892 62 D CB -0.192 40.624 40.800 0.027 0.000 0.900 62 D HN 0.570 nan 8.370 nan 0.000 0.531 63 R N -0.734 119.718 120.500 -0.080 0.000 2.237 63 R HA 0.058 4.400 4.340 0.003 0.000 0.219 63 R C -0.052 175.985 176.300 -0.438 0.000 1.080 63 R CA 0.361 56.291 56.100 -0.282 0.000 0.995 63 R CB -0.121 29.924 30.300 -0.425 0.000 0.875 63 R HN 0.168 nan 8.270 nan 0.000 0.462 64 F N 0.641 120.568 119.950 -0.038 0.000 2.404 64 F HA 0.204 4.733 4.527 0.003 0.000 0.354 64 F C 0.351 176.106 175.800 -0.076 0.000 1.122 64 F CA -0.628 57.333 58.000 -0.064 0.000 1.080 64 F CB 1.597 40.587 39.000 -0.015 0.000 1.131 64 F HN -0.185 nan 8.300 nan 0.000 0.471 65 S N 1.808 117.514 115.700 0.011 0.000 2.548 65 S HA 0.867 5.339 4.470 0.003 0.000 0.276 65 S C -0.580 173.972 174.600 -0.080 0.000 1.129 65 S CA -0.811 57.377 58.200 -0.019 0.000 0.931 65 S CB 1.590 64.765 63.200 -0.041 0.000 1.068 65 S HN 0.854 nan 8.310 nan 0.000 0.480 66 G N 1.144 109.921 108.800 -0.038 0.000 2.417 66 G HA2 0.718 4.680 3.960 0.003 0.000 0.334 66 G HA3 0.718 4.680 3.960 0.003 0.000 0.334 66 G C -0.445 174.468 174.900 0.022 0.000 1.150 66 G CA -0.518 44.569 45.100 -0.021 0.000 0.923 66 G HN 1.511 nan 8.290 nan 0.000 0.485 67 S N -0.214 115.520 115.700 0.057 0.000 2.671 67 S HA 0.808 5.280 4.470 0.003 0.000 0.277 67 S C -0.934 173.729 174.600 0.105 0.000 1.165 67 S CA -0.992 57.241 58.200 0.056 0.000 0.822 67 S CB 2.450 65.661 63.200 0.019 0.000 1.150 67 S HN 0.823 nan 8.310 nan 0.000 0.479 68 K N -0.401 120.045 120.400 0.077 0.000 2.508 68 K HA 0.689 5.011 4.320 0.003 0.000 0.260 68 K C -1.809 174.825 176.600 0.056 0.000 0.949 68 K CA -0.461 55.877 56.287 0.084 0.000 0.834 68 K CB 2.183 34.731 32.500 0.079 0.000 1.365 68 K HN 0.705 nan 8.250 nan 0.000 0.437 69 S N 1.982 117.715 115.700 0.056 0.000 2.511 69 S HA 0.495 4.966 4.470 0.003 0.000 0.233 69 S C 0.112 174.734 174.600 0.038 0.000 1.104 69 S CA 0.413 58.636 58.200 0.039 0.000 1.129 69 S CB 0.274 63.495 63.200 0.034 0.000 1.159 69 S HN 1.137 nan 8.310 nan 0.000 0.451 70 G N 5.040 113.859 108.800 0.031 0.000 2.602 70 G HA2 -0.374 3.588 3.960 0.003 0.000 0.310 70 G HA3 -0.374 3.588 3.960 0.003 0.000 0.310 70 G C 0.638 175.557 174.900 0.032 0.000 1.183 70 G CA 0.760 45.876 45.100 0.026 0.000 0.979 70 G HN 0.805 nan 8.290 nan 0.000 0.545 71 N N 1.139 119.857 118.700 0.030 0.000 2.383 71 N HA 0.338 5.080 4.740 0.003 0.000 0.192 71 N C 0.270 175.805 175.510 0.041 0.000 1.141 71 N CA 1.324 54.392 53.050 0.031 0.000 0.851 71 N CB 0.129 38.630 38.487 0.023 0.000 0.976 71 N HN 0.667 nan 8.380 nan 0.000 0.465 72 S N -0.836 114.896 115.700 0.053 0.000 2.526 72 S HA 0.829 5.301 4.470 0.003 0.000 0.293 72 S C -1.108 173.554 174.600 0.104 0.000 1.092 72 S CA -0.615 57.630 58.200 0.075 0.000 0.980 72 S CB 1.180 64.421 63.200 0.069 0.000 1.048 72 S HN 0.264 nan 8.310 nan 0.000 0.483 73 A N 2.722 125.637 122.820 0.158 0.000 2.386 73 A HA 0.928 5.250 4.320 0.003 0.000 0.308 73 A C -0.666 177.137 177.584 0.366 0.000 1.128 73 A CA -0.631 51.553 52.037 0.246 0.000 0.789 73 A CB 1.738 20.899 19.000 0.267 0.000 1.325 73 A HN 0.762 nan 8.150 nan 0.000 0.437 74 S N -0.487 115.415 115.700 0.337 0.000 2.546 74 S HA 0.595 5.067 4.470 0.003 0.000 0.274 74 S C -1.484 172.986 174.600 -0.217 0.000 1.121 74 S CA -0.416 57.864 58.200 0.134 0.000 0.887 74 S CB 1.555 64.762 63.200 0.012 0.000 1.094 74 S HN 1.009 nan 8.310 nan 0.000 0.474 75 L N 2.486 123.237 121.223 -0.786 0.000 2.305 75 L HA 0.694 5.035 4.340 0.003 0.000 0.284 75 L C -0.685 175.863 176.870 -0.538 0.000 1.013 75 L CA 0.324 54.536 54.840 -1.047 0.000 0.819 75 L CB 1.435 42.333 42.059 -1.934 0.000 1.227 75 L HN 0.623 nan 8.230 nan 0.000 0.417 76 T N 6.677 121.026 114.554 -0.342 0.000 2.758 76 T HA 0.569 4.920 4.350 0.003 0.000 0.285 76 T C -0.099 174.442 174.700 -0.265 0.000 0.981 76 T CA -0.054 61.892 62.100 -0.258 0.000 0.965 76 T CB 0.564 69.325 68.868 -0.179 0.000 0.927 76 T HN 0.430 nan 8.240 nan 0.000 0.448 77 I N 2.953 123.342 120.570 -0.302 0.000 2.330 77 I HA 0.290 4.462 4.170 0.003 0.000 0.289 77 I C 0.438 176.360 176.117 -0.326 0.000 1.001 77 I CA -0.429 60.626 61.300 -0.407 0.000 1.193 77 I CB 1.241 38.996 38.000 -0.407 0.000 1.345 77 I HN 0.493 nan 8.210 nan 0.000 0.461 78 S N 3.934 119.437 115.700 -0.328 0.000 2.554 78 S HA 0.518 4.990 4.470 0.003 0.000 0.278 78 S C 0.709 175.180 174.600 -0.215 0.000 1.242 78 S CA -0.205 57.861 58.200 -0.224 0.000 1.051 78 S CB 1.549 64.641 63.200 -0.180 0.000 0.986 78 S HN 1.036 nan 8.310 nan 0.000 0.502 79 G N 1.898 110.608 108.800 -0.150 0.000 2.359 79 G HA2 -0.217 3.745 3.960 0.003 0.000 0.298 79 G HA3 -0.217 3.745 3.960 0.003 0.000 0.298 79 G C -0.175 174.649 174.900 -0.126 0.000 1.030 79 G CA -0.431 44.597 45.100 -0.120 0.000 1.149 79 G HN 0.576 nan 8.290 nan 0.000 0.512 80 L N -0.253 120.897 121.223 -0.121 0.000 2.573 80 L HA 0.254 4.596 4.340 0.003 0.000 0.290 80 L C 0.800 177.634 176.870 -0.059 0.000 1.247 80 L CA 1.128 55.908 54.840 -0.099 0.000 0.876 80 L CB 0.476 42.488 42.059 -0.078 0.000 1.123 80 L HN 0.622 nan 8.230 nan 0.000 0.505 81 Q N 2.338 122.121 119.800 -0.028 0.000 2.433 81 Q HA 0.546 4.888 4.340 0.003 0.000 0.279 81 Q C 0.684 176.698 176.000 0.024 0.000 1.105 81 Q CA -0.262 55.538 55.803 -0.005 0.000 0.815 81 Q CB 1.666 30.409 28.738 0.009 0.000 1.403 81 Q HN 0.756 nan 8.270 nan 0.000 0.435 82 A N 1.207 124.029 122.820 0.003 0.000 1.978 82 A HA -0.220 4.102 4.320 0.003 0.000 0.220 82 A C 1.339 178.965 177.584 0.069 0.000 1.170 82 A CA 1.796 53.840 52.037 0.011 0.000 0.636 82 A CB -0.331 18.638 19.000 -0.051 0.000 0.810 82 A HN 0.804 nan 8.150 nan 0.000 0.448 83 E N 0.742 120.991 120.200 0.081 0.000 2.401 83 E HA -0.108 4.244 4.350 0.003 0.000 0.199 83 E C 0.736 177.508 176.600 0.288 0.000 1.023 83 E CA 1.009 57.495 56.400 0.144 0.000 0.859 83 E CB -0.171 29.598 29.700 0.116 0.000 0.780 83 E HN 0.552 nan 8.360 nan 0.000 0.523 84 D N 0.737 121.284 120.400 0.244 0.000 2.355 84 D HA -0.057 4.585 4.640 0.003 0.000 0.218 84 D C 0.061 176.550 176.300 0.315 0.000 1.004 84 D CA 0.279 54.480 54.000 0.336 0.000 0.880 84 D CB -0.065 40.891 40.800 0.260 0.000 0.911 84 D HN 0.275 nan 8.370 nan 0.000 0.528 85 E N 0.446 120.784 120.200 0.230 0.000 2.415 85 E HA 0.308 4.659 4.350 0.003 0.000 0.260 85 E C -0.405 176.262 176.600 0.112 0.000 1.016 85 E CA -0.212 56.302 56.400 0.190 0.000 0.924 85 E CB 0.380 30.181 29.700 0.168 0.000 0.961 85 E HN 0.141 nan 8.360 nan 0.000 0.459 86 A N 4.373 127.223 122.820 0.050 0.000 2.361 86 A HA 0.263 4.585 4.320 0.003 0.000 0.297 86 A C -1.683 175.814 177.584 -0.145 0.000 1.036 86 A CA -0.941 50.962 52.037 -0.223 0.000 0.589 86 A CB 0.910 19.454 19.000 -0.760 0.000 1.418 86 A HN 0.554 nan 8.150 nan 0.000 0.539 87 D N -0.089 120.158 120.400 -0.255 0.000 2.163 87 D HA 0.643 5.285 4.640 0.003 0.000 0.248 87 D C -1.466 174.603 176.300 -0.384 0.000 1.035 87 D CA 0.680 54.575 54.000 -0.175 0.000 0.872 87 D CB 1.124 41.880 40.800 -0.073 0.000 1.183 87 D HN 0.355 nan 8.370 nan 0.000 0.445 88 Y N 0.697 120.910 120.300 -0.146 0.000 2.446 88 Y HA 0.435 4.987 4.550 0.003 0.000 0.345 88 Y C -0.640 175.224 175.900 -0.061 0.000 0.984 88 Y CA -0.775 57.368 58.100 0.072 0.000 1.058 88 Y CB 1.590 40.150 38.460 0.167 0.000 1.220 88 Y HN 0.248 nan 8.280 nan 0.000 0.455 89 Y N 0.891 121.505 120.300 0.522 0.000 2.492 89 Y HA 0.563 5.114 4.550 0.003 0.000 0.346 89 Y C -0.231 175.825 175.900 0.260 0.000 0.997 89 Y CA -1.369 56.951 58.100 0.367 0.000 1.025 89 Y CB 1.597 40.232 38.460 0.291 0.000 1.263 89 Y HN 0.780 nan 8.280 nan 0.000 0.454 90 c N 0.154 118.707 118.600 -0.078 0.000 2.401 90 c HA 0.984 5.556 4.570 0.003 0.000 0.356 90 c C -0.030 173.924 174.090 -0.227 0.000 1.192 90 c CA -0.852 55.050 56.329 -0.710 0.000 2.028 90 c CB 0.889 42.483 42.510 -1.526 0.000 2.344 90 c HN 0.905 nan 8.230 nan 0.000 0.525 91 S N 0.286 115.792 115.700 -0.323 0.000 2.564 91 S HA 0.812 5.284 4.470 0.003 0.000 0.274 91 S C -0.986 173.437 174.600 -0.296 0.000 1.124 91 S CA -0.248 57.686 58.200 -0.444 0.000 0.869 91 S CB 1.587 64.313 63.200 -0.791 0.000 1.105 91 S HN 1.549 nan 8.310 nan 0.000 0.472 92 S N 0.419 115.967 115.700 -0.253 0.000 2.541 92 S HA 0.540 5.012 4.470 0.003 0.000 0.271 92 S C -1.907 172.647 174.600 -0.076 0.000 1.133 92 S CA -0.672 57.461 58.200 -0.112 0.000 0.876 92 S CB 1.198 64.353 63.200 -0.074 0.000 1.105 92 S HN 0.881 nan 8.310 nan 0.000 0.470 93 Y N 3.491 123.750 120.300 -0.069 0.000 2.452 93 Y HA 0.401 4.954 4.550 0.004 0.000 0.348 93 Y C 0.135 176.061 175.900 0.043 0.000 0.985 93 Y CA -0.184 57.876 58.100 -0.067 0.000 1.214 93 Y CB 0.429 38.796 38.460 -0.156 0.000 1.136 93 Y HN 0.602 nan 8.280 nan 0.000 0.523 94 D N 3.376 123.499 120.400 -0.462 0.000 2.304 94 D HA 0.245 4.887 4.640 0.003 0.000 0.247 94 D C 0.710 176.838 176.300 -0.287 0.000 1.089 94 D CA 0.363 54.220 54.000 -0.239 0.000 0.910 94 D CB 1.909 42.580 40.800 -0.217 0.000 1.199 94 D HN 0.894 nan 8.370 nan 0.000 0.426 95 G N 0.095 108.943 108.800 0.080 0.000 2.743 95 G HA2 -0.110 3.852 3.960 0.003 0.000 0.206 95 G HA3 -0.110 3.852 3.960 0.003 0.000 0.206 95 G C 1.354 176.303 174.900 0.082 0.000 1.115 95 G CA 0.532 45.779 45.100 0.244 0.000 0.782 95 G HN 0.498 nan 8.290 nan 0.000 0.524 96 S N 1.226 116.936 115.700 0.017 0.000 2.423 96 S HA -0.102 4.370 4.470 0.003 0.000 0.231 96 S C 2.150 176.740 174.600 -0.017 0.000 1.014 96 S CA 1.798 59.998 58.200 0.000 0.000 0.965 96 S CB -0.250 62.944 63.200 -0.010 0.000 0.785 96 S HN 0.531 nan 8.310 nan 0.000 0.495 97 S N -1.397 114.268 115.700 -0.057 0.000 2.540 97 S HA 0.271 4.743 4.470 0.003 0.000 0.222 97 S C 0.838 175.385 174.600 -0.089 0.000 1.008 97 S CA 0.549 58.708 58.200 -0.069 0.000 0.939 97 S CB -0.166 62.982 63.200 -0.087 0.000 0.865 97 S HN 0.412 nan 8.310 nan 0.000 0.499 98 T N 0.628 115.116 114.554 -0.109 0.000 8.089 98 T HA -0.205 4.147 4.350 0.003 0.000 0.315 98 T C 0.102 174.678 174.700 -0.208 0.000 2.025 98 T CA 1.425 63.493 62.100 -0.052 0.000 3.021 98 T CB -1.820 67.087 68.868 0.065 0.000 2.356 98 T HN 0.775 nan 8.240 nan 0.000 1.220 99 S N -1.486 113.987 115.700 -0.378 0.000 2.823 99 S HA 0.805 5.277 4.470 0.003 0.000 0.316 99 S C -0.606 173.727 174.600 -0.446 0.000 1.116 99 S CA 0.043 58.062 58.200 -0.301 0.000 0.911 99 S CB 2.025 65.147 63.200 -0.130 0.000 1.276 99 S HN 0.594 nan 8.310 nan 0.000 0.565 100 V N 2.309 122.092 119.914 -0.220 0.000 2.394 100 V HA 0.714 4.836 4.120 0.003 0.000 0.282 100 V C -1.038 174.940 176.094 -0.193 0.000 1.031 100 V CA -0.246 61.921 62.300 -0.222 0.000 0.881 100 V CB 1.015 32.737 31.823 -0.169 0.000 0.982 100 V HN 0.646 nan 8.190 nan 0.000 0.451 101 V N 7.933 127.712 119.914 -0.224 0.000 2.435 101 V HA 0.520 4.642 4.120 0.003 0.000 0.290 101 V C -0.288 175.685 176.094 -0.202 0.000 1.030 101 V CA -0.459 61.763 62.300 -0.130 0.000 0.881 101 V CB 1.441 33.207 31.823 -0.096 0.000 0.983 101 V HN 0.780 nan 8.190 nan 0.000 0.445 102 F N 1.753 121.666 119.950 -0.061 0.000 2.403 102 F HA 0.709 5.238 4.527 0.003 0.000 0.326 102 F C 1.135 176.936 175.800 0.001 0.000 1.081 102 F CA -0.036 57.937 58.000 -0.046 0.000 1.041 102 F CB 1.331 40.279 39.000 -0.087 0.000 1.234 102 F HN 0.602 nan 8.300 nan 0.000 0.503 103 G N 0.059 109.014 108.800 0.258 0.000 2.599 103 G HA2 0.379 4.341 3.960 0.003 0.000 0.264 103 G HA3 0.379 4.341 3.960 0.003 0.000 0.264 103 G C 0.913 175.983 174.900 0.283 0.000 1.200 103 G CA -0.298 44.916 45.100 0.190 0.000 0.896 103 G HN 0.924 nan 8.290 nan 0.000 0.536 104 G N -1.290 107.619 108.800 0.181 0.000 2.776 104 G HA2 0.470 4.431 3.960 0.003 0.000 0.209 104 G HA3 0.470 4.431 3.960 0.003 0.000 0.209 104 G C 0.975 175.969 174.900 0.157 0.000 1.145 104 G CA 0.928 46.134 45.100 0.175 0.000 0.791 104 G HN 1.951 nan 8.290 nan 0.000 0.530 105 G N -1.744 107.060 108.800 0.006 0.000 2.785 105 G HA2 0.148 4.110 3.960 0.003 0.000 0.686 105 G HA3 0.148 4.110 3.960 0.003 0.000 0.686 105 G C -0.588 174.185 174.900 -0.211 0.000 1.155 105 G CA -0.362 44.412 45.100 -0.543 0.000 0.760 105 G HN 0.605 nan 8.290 nan 0.000 0.624 106 T N 2.153 116.591 114.554 -0.192 0.000 2.881 106 T HA 0.518 4.869 4.350 0.003 0.000 0.291 106 T C 0.133 174.851 174.700 0.030 0.000 0.990 106 T CA -0.627 61.469 62.100 -0.007 0.000 0.976 106 T CB 1.662 70.584 68.868 0.090 0.000 0.970 106 T HN 0.709 nan 8.240 nan 0.000 0.438 107 K N 3.721 124.143 120.400 0.036 0.000 2.227 107 K HA 0.535 4.857 4.320 0.003 0.000 0.280 107 K C -0.870 175.793 176.600 0.105 0.000 1.041 107 K CA -0.637 55.691 56.287 0.068 0.000 0.905 107 K CB 0.687 33.216 32.500 0.048 0.000 1.068 107 K HN 0.502 nan 8.250 nan 0.000 0.470 108 L N 4.010 125.333 121.223 0.166 0.000 2.296 108 L HA 0.407 4.749 4.340 0.003 0.000 0.286 108 L C -1.075 175.873 176.870 0.130 0.000 1.023 108 L CA -0.234 54.692 54.840 0.143 0.000 0.812 108 L CB 1.802 43.983 42.059 0.204 0.000 1.223 108 L HN 0.644 nan 8.230 nan 0.000 0.421 109 T N 3.872 118.483 114.554 0.095 0.000 2.829 109 T HA 0.398 4.750 4.350 0.003 0.000 0.280 109 T C -0.494 174.259 174.700 0.089 0.000 0.999 109 T CA -0.368 61.795 62.100 0.105 0.000 0.983 109 T CB 1.870 70.796 68.868 0.098 0.000 0.968 109 T HN 0.280 nan 8.240 nan 0.000 0.446 110 V N 5.401 125.376 119.914 0.102 0.000 2.304 110 V HA 0.326 4.448 4.120 0.003 0.000 0.269 110 V C 0.227 176.371 176.094 0.084 0.000 1.036 110 V CA -0.488 61.852 62.300 0.067 0.000 0.840 110 V CB -0.165 31.688 31.823 0.049 0.000 1.036 110 V HN 0.694 nan 8.190 nan 0.000 0.466 111 L N 3.231 124.498 121.223 0.073 0.000 2.567 111 L HA 0.660 5.002 4.340 0.003 0.000 0.238 111 L C 1.668 178.571 176.870 0.054 0.000 1.168 111 L CA 0.205 55.102 54.840 0.095 0.000 0.817 111 L CB 0.030 42.133 42.059 0.073 0.000 1.409 111 L HN 0.712 nan 8.230 nan 0.000 0.502 112 G N -0.615 108.226 108.800 0.070 0.000 2.180 112 G HA2 -0.272 3.690 3.960 0.003 0.000 0.263 112 G HA3 -0.272 3.690 3.960 0.003 0.000 0.263 112 G C 0.238 175.135 174.900 -0.004 0.000 0.989 112 G CA 0.166 45.289 45.100 0.038 0.000 0.692 112 G HN 0.606 nan 8.290 nan 0.000 0.526 113 Q N 0.698 120.463 119.800 -0.060 0.000 2.354 113 Q HA 0.410 4.752 4.340 0.003 0.000 0.244 113 Q C -1.804 174.122 176.000 -0.124 0.000 0.969 113 Q CA -1.255 54.402 55.803 -0.242 0.000 0.885 113 Q CB 0.742 29.050 28.738 -0.716 0.000 1.241 113 Q HN 0.339 nan 8.270 nan 0.000 0.461 114 P HA -0.019 nan 4.420 nan 0.000 0.271 114 P C -0.916 176.478 177.300 0.157 0.000 1.220 114 P CA 0.016 63.134 63.100 0.029 0.000 0.768 114 P CB 0.635 32.340 31.700 0.007 0.000 0.848 115 K N 2.701 123.236 120.400 0.226 0.000 2.448 115 K HA 0.348 4.670 4.320 0.003 0.000 0.278 115 K C -0.647 176.120 176.600 0.278 0.000 1.009 115 K CA -0.255 56.224 56.287 0.319 0.000 0.995 115 K CB 0.067 32.694 32.500 0.212 0.000 0.917 115 K HN 0.571 nan 8.250 nan 0.000 0.481 116 A N 3.390 126.424 122.820 0.356 0.000 2.353 116 A HA 0.596 4.918 4.320 0.003 0.000 0.299 116 A C -0.771 176.937 177.584 0.207 0.000 1.089 116 A CA -0.706 51.475 52.037 0.240 0.000 0.736 116 A CB 1.398 20.524 19.000 0.211 0.000 1.195 116 A HN 0.857 nan 8.150 nan 0.000 0.447 117 A N 4.326 127.233 122.820 0.145 0.000 2.407 117 A HA 0.672 4.994 4.320 0.003 0.000 0.248 117 A C -2.083 175.493 177.584 -0.013 0.000 1.082 117 A CA -1.156 50.923 52.037 0.070 0.000 0.785 117 A CB -0.304 18.745 19.000 0.083 0.000 1.020 117 A HN 0.631 nan 8.150 nan 0.000 0.489 118 P HA 0.148 nan 4.420 nan 0.000 0.275 118 P C -0.359 176.937 177.300 -0.007 0.000 1.228 118 P CA -0.064 63.003 63.100 -0.054 0.000 0.786 118 P CB 0.924 32.451 31.700 -0.289 0.000 0.927 119 S N 0.965 116.696 115.700 0.052 0.000 2.537 119 S HA 0.369 4.841 4.470 0.003 0.000 0.275 119 S C -0.070 174.548 174.600 0.029 0.000 1.272 119 S CA -0.475 57.748 58.200 0.038 0.000 1.050 119 S CB 0.444 63.680 63.200 0.060 0.000 0.961 119 S HN 0.239 nan 8.310 nan 0.000 0.496 120 V N 3.671 123.586 119.914 0.002 0.000 2.483 120 V HA 0.487 4.609 4.120 0.003 0.000 0.297 120 V C -0.380 175.711 176.094 -0.005 0.000 1.027 120 V CA -0.653 61.643 62.300 -0.007 0.000 0.855 120 V CB 2.025 33.814 31.823 -0.056 0.000 0.995 120 V HN 0.900 nan 8.190 nan 0.000 0.424 121 T N 6.051 120.628 114.554 0.038 0.000 2.812 121 T HA 0.622 4.974 4.350 0.003 0.000 0.282 121 T C -0.872 173.844 174.700 0.026 0.000 0.990 121 T CA -0.346 61.733 62.100 -0.036 0.000 0.960 121 T CB 1.599 70.457 68.868 -0.017 0.000 0.948 121 T HN 0.393 nan 8.240 nan 0.000 0.438 122 L N 4.061 125.226 121.223 -0.097 0.000 2.313 122 L HA 0.741 5.083 4.340 0.003 0.000 0.283 122 L C -1.760 175.109 176.870 -0.002 0.000 1.013 122 L CA -0.746 54.142 54.840 0.080 0.000 0.816 122 L CB 0.405 42.496 42.059 0.054 0.000 1.236 122 L HN 0.496 nan 8.230 nan 0.000 0.419 123 F N 6.481 126.476 119.950 0.076 0.000 2.444 123 F HA 0.648 5.177 4.527 0.003 0.000 0.342 123 F C -1.961 173.835 175.800 -0.006 0.000 1.121 123 F CA -2.126 55.897 58.000 0.038 0.000 0.997 123 F CB 1.064 40.074 39.000 0.016 0.000 1.130 123 F HN 0.417 nan 8.300 nan 0.000 0.454 124 P HA 0.280 nan 4.420 nan 0.000 0.277 124 P C -2.790 174.391 177.300 -0.199 0.000 1.271 124 P CA -1.851 61.192 63.100 -0.095 0.000 0.795 124 P CB 0.343 32.092 31.700 0.081 0.000 1.101 125 P HA 0.053 nan 4.420 nan 0.000 0.268 125 P C 0.229 177.426 177.300 -0.171 0.000 1.205 125 P CA 0.252 63.122 63.100 -0.384 0.000 0.771 125 P CB 0.121 31.436 31.700 -0.641 0.000 0.858 126 S N 0.939 116.586 115.700 -0.089 0.000 2.632 126 S HA 0.186 4.658 4.470 0.003 0.000 0.267 126 S C 1.317 175.914 174.600 -0.004 0.000 1.276 126 S CA -0.312 57.877 58.200 -0.017 0.000 0.998 126 S CB 0.603 63.799 63.200 -0.008 0.000 0.953 126 S HN 0.288 nan 8.310 nan 0.000 0.547 127 S N 0.903 116.620 115.700 0.029 0.000 2.383 127 S HA -0.114 4.358 4.470 0.003 0.000 0.229 127 S C 1.872 176.482 174.600 0.017 0.000 1.030 127 S CA 1.240 59.462 58.200 0.038 0.000 1.002 127 S CB -0.523 62.704 63.200 0.044 0.000 0.829 127 S HN 0.752 nan 8.310 nan 0.000 0.467 128 E N 0.875 121.078 120.200 0.005 0.000 2.077 128 E HA -0.177 4.175 4.350 0.003 0.000 0.193 128 E C 2.101 178.691 176.600 -0.017 0.000 0.989 128 E CA 0.840 57.237 56.400 -0.005 0.000 0.800 128 E CB -0.203 29.491 29.700 -0.011 0.000 0.746 128 E HN 0.614 nan 8.360 nan 0.000 0.452 129 E N 0.639 120.820 120.200 -0.032 0.000 2.107 129 E HA -0.100 4.251 4.350 0.003 0.000 0.191 129 E C 2.328 178.906 176.600 -0.037 0.000 0.982 129 E CA 0.260 56.630 56.400 -0.050 0.000 0.809 129 E CB 0.060 29.709 29.700 -0.085 0.000 0.756 129 E HN 0.171 nan 8.360 nan 0.000 0.459 130 L N 0.696 121.906 121.223 -0.022 0.000 2.131 130 L HA -0.213 4.128 4.340 0.003 0.000 0.210 130 L C 2.483 179.364 176.870 0.017 0.000 1.092 130 L CA 1.095 55.941 54.840 0.010 0.000 0.759 130 L CB -0.331 41.760 42.059 0.054 0.000 0.903 130 L HN 0.187 nan 8.230 nan 0.000 0.435 131 Q N -0.281 119.526 119.800 0.011 0.000 2.291 131 Q HA -0.088 4.253 4.340 0.003 0.000 0.205 131 Q C 1.893 177.895 176.000 0.004 0.000 0.970 131 Q CA 1.153 56.963 55.803 0.011 0.000 0.876 131 Q CB -0.062 28.681 28.738 0.009 0.000 0.935 131 Q HN 0.529 nan 8.270 nan 0.000 0.455 132 A N 0.922 123.739 122.820 -0.005 0.000 2.337 132 A HA 0.055 4.377 4.320 0.003 0.000 0.227 132 A C 0.384 177.963 177.584 -0.007 0.000 1.259 132 A CA 0.030 52.062 52.037 -0.010 0.000 0.870 132 A CB -0.120 18.868 19.000 -0.020 0.000 0.927 132 A HN 0.445 nan 8.150 nan 0.000 0.497 133 N N -0.428 118.272 118.700 0.001 0.000 2.754 133 N HA -0.182 4.560 4.740 0.003 0.000 0.248 133 N C -0.237 175.271 175.510 -0.003 0.000 1.093 133 N CA 1.564 54.618 53.050 0.007 0.000 0.699 133 N CB -1.307 37.184 38.487 0.008 0.000 1.016 133 N HN 0.860 nan 8.380 nan 0.000 0.552 134 K N -1.539 118.850 120.400 -0.019 0.000 2.512 134 K HA 0.848 5.170 4.320 0.003 0.000 0.263 134 K C -1.527 175.027 176.600 -0.076 0.000 0.966 134 K CA -0.637 55.626 56.287 -0.039 0.000 0.851 134 K CB 1.903 34.375 32.500 -0.046 0.000 1.395 134 K HN 0.146 nan 8.250 nan 0.000 0.440 135 A N 1.475 124.225 122.820 -0.116 0.000 2.414 135 A HA 0.530 4.852 4.320 0.003 0.000 0.286 135 A C -1.248 176.174 177.584 -0.269 0.000 1.073 135 A CA -0.617 51.280 52.037 -0.234 0.000 0.727 135 A CB 1.619 20.473 19.000 -0.242 0.000 1.215 135 A HN 0.614 nan 8.150 nan 0.000 0.430 136 T N 3.282 117.669 114.554 -0.278 0.000 2.824 136 T HA 0.590 4.942 4.350 0.003 0.000 0.282 136 T C -0.426 174.116 174.700 -0.264 0.000 0.993 136 T CA -0.304 61.659 62.100 -0.228 0.000 0.967 136 T CB 0.937 69.727 68.868 -0.130 0.000 0.960 136 T HN 0.491 nan 8.240 nan 0.000 0.441 137 L N 2.965 124.032 121.223 -0.261 0.000 2.317 137 L HA 0.758 5.100 4.340 0.003 0.000 0.281 137 L C -0.256 176.670 176.870 0.092 0.000 1.024 137 L CA -1.135 53.628 54.840 -0.128 0.000 0.810 137 L CB 1.721 43.690 42.059 -0.151 0.000 1.240 137 L HN 0.343 nan 8.230 nan 0.000 0.427 138 V N 3.464 123.511 119.914 0.222 0.000 2.448 138 V HA 0.400 4.522 4.120 0.003 0.000 0.295 138 V C -0.862 175.494 176.094 0.436 0.000 1.025 138 V CA -0.454 62.016 62.300 0.283 0.000 0.859 138 V CB 1.755 33.589 31.823 0.018 0.000 0.988 138 V HN 0.926 nan 8.190 nan 0.000 0.431 139 c N 8.252 127.118 118.600 0.443 0.000 2.264 139 c HA 0.679 5.251 4.570 0.003 0.000 0.322 139 c C -0.419 173.805 174.090 0.224 0.000 1.210 139 c CA -0.855 55.639 56.329 0.275 0.000 1.539 139 c CB -0.123 42.404 42.510 0.029 0.000 2.167 139 c HN 0.963 nan 8.230 nan 0.000 0.463 140 L N 7.917 129.299 121.223 0.265 0.000 2.265 140 L HA 0.652 4.994 4.340 0.003 0.000 0.288 140 L C -0.481 176.485 176.870 0.159 0.000 1.058 140 L CA 0.261 55.233 54.840 0.219 0.000 0.809 140 L CB 0.655 42.898 42.059 0.307 0.000 1.179 140 L HN 0.636 nan 8.230 nan 0.000 0.429 141 I N 5.250 125.911 120.570 0.150 0.000 2.382 141 I HA 0.468 4.640 4.170 0.003 0.000 0.285 141 I C -0.205 176.097 176.117 0.309 0.000 1.007 141 I CA -0.176 61.204 61.300 0.133 0.000 1.142 141 I CB 1.299 39.300 38.000 0.002 0.000 1.289 141 I HN 0.727 nan 8.210 nan 0.000 0.453 142 S N 2.668 118.535 115.700 0.278 0.000 2.667 142 S HA 0.485 4.957 4.470 0.003 0.000 0.292 142 S C -0.347 174.422 174.600 0.282 0.000 1.126 142 S CA -0.780 57.591 58.200 0.284 0.000 0.881 142 S CB 1.930 65.224 63.200 0.156 0.000 1.132 142 S HN 0.700 nan 8.310 nan 0.000 0.492 143 D N 0.126 120.612 120.400 0.143 0.000 2.811 143 D HA -0.152 4.490 4.640 0.003 0.000 0.231 143 D C -0.258 176.139 176.300 0.162 0.000 1.157 143 D CA 1.250 55.307 54.000 0.094 0.000 0.716 143 D CB -1.975 38.877 40.800 0.086 0.000 1.077 143 D HN 0.560 nan 8.370 nan 0.000 0.428 144 F N -0.858 119.116 119.950 0.039 0.000 2.403 144 F HA 0.717 5.245 4.527 0.003 0.000 0.326 144 F C -0.302 175.610 175.800 0.185 0.000 1.081 144 F CA -1.466 56.493 58.000 -0.068 0.000 1.041 144 F CB 1.016 39.769 39.000 -0.411 0.000 1.234 144 F HN -0.083 nan 8.300 nan 0.000 0.503 145 Y N 2.528 123.003 120.300 0.292 0.000 2.436 145 Y HA 0.443 4.995 4.550 0.003 0.000 0.327 145 Y C -2.956 173.222 175.900 0.465 0.000 1.138 145 Y CA -2.522 55.779 58.100 0.336 0.000 1.042 145 Y CB 2.183 40.778 38.460 0.224 0.000 1.302 145 Y HN 0.535 nan 8.280 nan 0.000 0.439 146 P HA 0.156 nan 4.420 nan 0.000 0.273 146 P C 0.241 177.360 177.300 -0.302 0.000 1.250 146 P CA 0.052 62.618 63.100 -0.889 0.000 0.793 146 P CB 0.882 32.199 31.700 -0.639 0.000 1.011 147 G N -0.377 107.939 108.800 -0.806 0.000 3.392 147 G HA2 0.381 4.343 3.960 0.003 0.000 0.247 147 G HA3 0.381 4.343 3.960 0.003 0.000 0.247 147 G C 0.133 174.855 174.900 -0.296 0.000 1.161 147 G CA -0.034 44.413 45.100 -1.089 0.000 1.739 147 G HN 0.719 nan 8.290 nan 0.000 0.619 148 A N -0.313 122.535 122.820 0.047 0.000 2.374 148 A HA 0.807 5.129 4.320 0.003 0.000 0.305 148 A C -1.132 176.510 177.584 0.096 0.000 1.053 148 A CA -0.682 51.383 52.037 0.046 0.000 0.726 148 A CB 2.498 21.469 19.000 -0.049 0.000 1.229 148 A HN 0.818 nan 8.150 nan 0.000 0.431 149 V N 1.420 121.333 119.914 -0.000 0.000 3.147 149 V HA 0.823 4.945 4.120 0.003 0.000 0.306 149 V C -0.839 175.204 176.094 -0.085 0.000 1.209 149 V CA -0.247 61.983 62.300 -0.117 0.000 1.023 149 V CB 2.717 34.283 31.823 -0.428 0.000 1.059 149 V HN 1.033 nan 8.190 nan 0.000 0.435 150 T N 3.468 117.967 114.554 -0.093 0.000 2.841 150 T HA 0.717 5.069 4.350 0.003 0.000 0.283 150 T C -1.024 173.621 174.700 -0.092 0.000 1.000 150 T CA -0.421 61.640 62.100 -0.066 0.000 0.977 150 T CB 1.588 70.424 68.868 -0.053 0.000 0.979 150 T HN 0.599 nan 8.240 nan 0.000 0.446 151 V N 2.102 121.975 119.914 -0.068 0.000 2.487 151 V HA 0.849 4.971 4.120 0.003 0.000 0.298 151 V C -0.173 175.876 176.094 -0.075 0.000 1.028 151 V CA -0.771 61.464 62.300 -0.108 0.000 0.860 151 V CB 1.377 33.157 31.823 -0.071 0.000 0.991 151 V HN 1.136 nan 8.190 nan 0.000 0.427 152 A N 4.038 126.766 122.820 -0.152 0.000 2.413 152 A HA 0.931 5.253 4.320 0.003 0.000 0.307 152 A C -1.812 175.667 177.584 -0.175 0.000 1.087 152 A CA -0.584 51.422 52.037 -0.053 0.000 0.750 152 A CB 1.313 20.299 19.000 -0.024 0.000 1.296 152 A HN 0.760 nan 8.150 nan 0.000 0.423 153 W N 0.749 122.055 121.300 0.011 0.000 2.689 153 W HA 0.670 5.332 4.660 0.003 0.000 0.340 153 W C 0.005 176.536 176.519 0.020 0.000 1.060 153 W CA -0.230 57.138 57.345 0.038 0.000 1.218 153 W CB 2.050 31.548 29.460 0.064 0.000 1.410 153 W HN 0.562 nan 8.180 nan 0.000 0.528 154 K N 1.630 122.196 120.400 0.277 0.000 2.422 154 K HA 0.780 5.102 4.320 0.003 0.000 0.251 154 K C -1.069 175.489 176.600 -0.071 0.000 0.933 154 K CA -1.116 55.218 56.287 0.078 0.000 0.798 154 K CB 2.222 34.724 32.500 0.004 0.000 1.238 154 K HN 0.431 nan 8.250 nan 0.000 0.428 155 A N 3.075 125.675 122.820 -0.367 0.000 2.256 155 A HA 0.431 4.753 4.320 0.003 0.000 0.317 155 A C -0.168 177.056 177.584 -0.601 0.000 1.318 155 A CA -0.225 51.160 52.037 -1.088 0.000 0.894 155 A CB 0.129 18.416 19.000 -1.188 0.000 1.165 155 A HN 0.895 nan 8.150 nan 0.000 0.525 156 D N 1.349 121.481 120.400 -0.446 0.000 3.996 156 D HA -0.258 4.384 4.640 0.003 0.000 0.140 156 D C 1.288 177.523 176.300 -0.109 0.000 0.829 156 D CA 2.644 56.553 54.000 -0.153 0.000 1.111 156 D CB -1.125 39.651 40.800 -0.040 0.000 0.516 156 D HN 1.044 nan 8.370 nan 0.000 0.517 157 S N -0.916 114.743 115.700 -0.068 0.000 2.593 157 S HA 0.417 4.889 4.470 0.003 0.000 0.236 157 S C 0.141 174.717 174.600 -0.041 0.000 0.991 157 S CA -0.078 58.095 58.200 -0.045 0.000 0.963 157 S CB 0.622 63.807 63.200 -0.025 0.000 0.865 157 S HN 0.290 nan 8.310 nan 0.000 0.488 158 S N 3.639 119.302 115.700 -0.060 0.000 2.578 158 S HA 0.581 5.053 4.470 0.003 0.000 0.283 158 S C -2.782 171.798 174.600 -0.033 0.000 1.195 158 S CA -1.155 57.022 58.200 -0.039 0.000 1.050 158 S CB 1.006 64.189 63.200 -0.029 0.000 1.012 158 S HN 0.211 nan 8.310 nan 0.000 0.511 159 P HA 0.150 nan 4.420 nan 0.000 0.268 159 P C -1.049 176.272 177.300 0.035 0.000 1.204 159 P CA -0.267 62.848 63.100 0.025 0.000 0.768 159 P CB 0.362 32.076 31.700 0.024 0.000 0.842 160 V N 5.586 125.550 119.914 0.083 0.000 2.406 160 V HA 0.081 4.203 4.120 0.003 0.000 0.272 160 V C 1.396 177.527 176.094 0.062 0.000 1.043 160 V CA 0.020 62.369 62.300 0.081 0.000 0.915 160 V CB 1.054 32.965 31.823 0.147 0.000 0.988 160 V HN 0.505 nan 8.190 nan 0.000 0.466 161 K N 3.197 123.619 120.400 0.037 0.000 2.305 161 K HA 0.321 4.643 4.320 0.003 0.000 0.199 161 K C 0.544 177.146 176.600 0.004 0.000 1.047 161 K CA 0.728 57.029 56.287 0.023 0.000 0.976 161 K CB 0.344 32.856 32.500 0.020 0.000 0.765 161 K HN 0.734 nan 8.250 nan 0.000 0.474 162 A N -1.546 121.267 122.820 -0.011 0.000 2.530 162 A HA 0.614 4.936 4.320 0.003 0.000 0.288 162 A C 0.475 178.002 177.584 -0.095 0.000 1.172 162 A CA -0.089 51.923 52.037 -0.041 0.000 0.733 162 A CB 1.020 20.006 19.000 -0.023 0.000 1.320 162 A HN 0.210 nan 8.150 nan 0.000 0.419 163 G N -1.459 107.271 108.800 -0.117 0.000 2.168 163 G HA2 -0.095 3.867 3.960 0.003 0.000 0.263 163 G HA3 -0.095 3.867 3.960 0.003 0.000 0.263 163 G C 0.160 174.874 174.900 -0.310 0.000 0.977 163 G CA 0.375 45.366 45.100 -0.181 0.000 0.659 163 G HN 1.513 nan 8.290 nan 0.000 0.533 164 V N 0.935 120.678 119.914 -0.286 0.000 2.439 164 V HA 0.627 4.749 4.120 0.003 0.000 0.282 164 V C -0.079 175.817 176.094 -0.330 0.000 1.039 164 V CA -0.554 61.531 62.300 -0.359 0.000 0.913 164 V CB 1.739 33.458 31.823 -0.172 0.000 0.983 164 V HN 0.280 nan 8.190 nan 0.000 0.460 165 E N 2.442 122.330 120.200 -0.520 0.000 2.246 165 E HA 0.512 4.864 4.350 0.003 0.000 0.266 165 E C -0.955 175.520 176.600 -0.208 0.000 0.880 165 E CA -0.425 55.722 56.400 -0.422 0.000 0.762 165 E CB 2.383 31.664 29.700 -0.699 0.000 1.180 165 E HN 0.630 nan 8.360 nan 0.000 0.416 166 T N 1.571 116.116 114.554 -0.016 0.000 2.848 166 T HA 0.361 4.713 4.350 0.003 0.000 0.285 166 T C 0.116 174.877 174.700 0.102 0.000 0.995 166 T CA -0.714 61.439 62.100 0.088 0.000 0.970 166 T CB 1.376 70.302 68.868 0.096 0.000 0.976 166 T HN 0.497 nan 8.240 nan 0.000 0.441 167 T N 1.020 115.659 114.554 0.141 0.000 2.882 167 T HA 0.517 4.868 4.350 0.003 0.000 0.287 167 T C 0.007 174.780 174.700 0.122 0.000 1.014 167 T CA -0.926 61.251 62.100 0.129 0.000 1.049 167 T CB 0.358 69.308 68.868 0.138 0.000 1.001 167 T HN 0.232 nan 8.240 nan 0.000 0.525 168 K N 2.983 123.447 120.400 0.108 0.000 2.368 168 K HA 0.365 4.687 4.320 0.003 0.000 0.282 168 K C -2.362 174.326 176.600 0.147 0.000 1.035 168 K CA -1.615 54.738 56.287 0.110 0.000 0.973 168 K CB -0.054 32.498 32.500 0.088 0.000 0.957 168 K HN 0.482 nan 8.250 nan 0.000 0.474 169 P HA -0.028 nan 4.420 nan 0.000 0.265 169 P C -0.968 176.489 177.300 0.262 0.000 1.187 169 P CA -0.183 63.074 63.100 0.261 0.000 0.766 169 P CB 0.663 32.526 31.700 0.272 0.000 0.820 170 S N 1.177 117.019 115.700 0.237 0.000 2.526 170 S HA 0.446 4.918 4.470 0.003 0.000 0.293 170 S C -0.550 174.040 174.600 -0.016 0.000 1.092 170 S CA -1.135 57.158 58.200 0.155 0.000 0.980 170 S CB 1.574 64.819 63.200 0.075 0.000 1.048 170 S HN 0.356 nan 8.310 nan 0.000 0.483 171 K N 1.984 122.241 120.400 -0.239 0.000 2.383 171 K HA 0.152 4.474 4.320 0.003 0.000 0.286 171 K C -0.114 176.306 176.600 -0.299 0.000 1.051 171 K CA -0.121 55.796 56.287 -0.617 0.000 0.974 171 K CB 0.334 32.462 32.500 -0.619 0.000 0.968 171 K HN 0.587 nan 8.250 nan 0.000 0.475 172 Q N 1.167 120.805 119.800 -0.269 0.000 2.207 172 Q HA 0.067 4.409 4.340 0.003 0.000 0.237 172 Q C 1.348 177.268 176.000 -0.133 0.000 0.998 172 Q CA 0.014 55.727 55.803 -0.149 0.000 0.951 172 Q CB 1.295 29.973 28.738 -0.099 0.000 1.213 172 Q HN 0.873 nan 8.270 nan 0.000 0.499 173 S N 0.668 116.312 115.700 -0.092 0.000 2.423 173 S HA -0.217 4.255 4.470 0.003 0.000 0.238 173 S C 0.912 175.469 174.600 -0.073 0.000 1.028 173 S CA 1.933 60.086 58.200 -0.079 0.000 1.000 173 S CB -0.359 62.808 63.200 -0.055 0.000 0.797 173 S HN 0.704 nan 8.310 nan 0.000 0.487 174 N N 1.468 120.124 118.700 -0.072 0.000 2.276 174 N HA 0.080 4.822 4.740 0.003 0.000 0.212 174 N C -0.214 175.250 175.510 -0.076 0.000 1.127 174 N CA 0.186 53.201 53.050 -0.059 0.000 0.834 174 N CB -0.967 37.497 38.487 -0.038 0.000 1.014 174 N HN 0.392 nan 8.380 nan 0.000 0.491 175 N N -0.577 118.055 118.700 -0.114 0.000 2.753 175 N HA -0.180 4.562 4.740 0.003 0.000 0.251 175 N C -0.877 174.546 175.510 -0.145 0.000 1.097 175 N CA 0.910 53.876 53.050 -0.139 0.000 0.786 175 N CB -1.080 37.353 38.487 -0.090 0.000 1.137 175 N HN 0.608 nan 8.380 nan 0.000 0.566 176 K N -0.438 119.870 120.400 -0.153 0.000 2.306 176 K HA 0.500 4.822 4.320 0.003 0.000 0.236 176 K C -0.483 175.934 176.600 -0.307 0.000 1.013 176 K CA -0.553 55.683 56.287 -0.085 0.000 0.857 176 K CB 0.990 33.489 32.500 -0.001 0.000 1.214 176 K HN -0.094 nan 8.250 nan 0.000 0.449 177 Y N -0.039 120.000 120.300 -0.435 0.000 2.419 177 Y HA 0.542 5.094 4.550 0.003 0.000 0.328 177 Y C 0.105 175.566 175.900 -0.732 0.000 1.162 177 Y CA -0.634 57.062 58.100 -0.672 0.000 1.174 177 Y CB 1.847 39.697 38.460 -1.016 0.000 1.228 177 Y HN 0.587 nan 8.280 nan 0.000 0.473 178 A N 1.065 123.808 122.820 -0.128 0.000 2.454 178 A HA 0.985 5.307 4.320 0.003 0.000 0.302 178 A C -1.325 176.425 177.584 0.276 0.000 1.079 178 A CA -0.227 51.897 52.037 0.144 0.000 0.731 178 A CB 1.384 20.436 19.000 0.086 0.000 1.299 178 A HN 1.026 nan 8.150 nan 0.000 0.413 179 A N 0.325 123.356 122.820 0.351 0.000 2.610 179 A HA 0.909 5.231 4.320 0.003 0.000 0.291 179 A C -0.429 177.278 177.584 0.205 0.000 1.086 179 A CA 0.161 52.360 52.037 0.269 0.000 0.677 179 A CB 1.020 20.212 19.000 0.320 0.000 1.278 179 A HN 2.340 nan 8.150 nan 0.000 0.414 180 S N -0.352 115.455 115.700 0.179 0.000 2.595 180 S HA 0.890 5.362 4.470 0.003 0.000 0.281 180 S C -0.580 174.160 174.600 0.233 0.000 1.117 180 S CA -0.288 58.023 58.200 0.186 0.000 0.873 180 S CB 1.700 64.990 63.200 0.150 0.000 1.108 180 S HN 1.902 nan 8.310 nan 0.000 0.477 181 S N 0.740 116.618 115.700 0.298 0.000 2.541 181 S HA 0.782 5.254 4.470 0.003 0.000 0.280 181 S C -1.752 173.151 174.600 0.504 0.000 1.112 181 S CA -0.728 57.690 58.200 0.363 0.000 0.925 181 S CB 0.810 64.252 63.200 0.405 0.000 1.067 181 S HN 1.049 nan 8.310 nan 0.000 0.479 182 Y N 2.322 122.726 120.300 0.172 0.000 2.512 182 Y HA 0.850 5.402 4.550 0.003 0.000 0.348 182 Y C -1.433 174.284 175.900 -0.305 0.000 0.990 182 Y CA -1.570 56.526 58.100 -0.006 0.000 1.033 182 Y CB 1.048 39.479 38.460 -0.048 0.000 1.259 182 Y HN 0.520 nan 8.280 nan 0.000 0.461 183 L N 2.742 123.635 121.223 -0.549 0.000 2.343 183 L HA 0.656 4.998 4.340 0.003 0.000 0.278 183 L C -1.021 175.602 176.870 -0.412 0.000 0.996 183 L CA -0.346 54.023 54.840 -0.784 0.000 0.831 183 L CB 1.775 42.941 42.059 -1.488 0.000 1.232 183 L HN 0.755 nan 8.230 nan 0.000 0.413 184 S N 6.188 121.724 115.700 -0.272 0.000 2.465 184 S HA 0.710 5.182 4.470 0.003 0.000 0.279 184 S C -0.269 174.232 174.600 -0.165 0.000 1.201 184 S CA -0.350 57.761 58.200 -0.149 0.000 1.053 184 S CB 0.264 63.425 63.200 -0.066 0.000 0.953 184 S HN 0.554 nan 8.310 nan 0.000 0.488 185 L N 2.092 123.220 121.223 -0.158 0.000 2.283 185 L HA 0.607 4.949 4.340 0.003 0.000 0.259 185 L C 0.500 177.347 176.870 -0.039 0.000 1.027 185 L CA -1.050 53.732 54.840 -0.097 0.000 0.828 185 L CB 2.181 44.157 42.059 -0.138 0.000 1.380 185 L HN 0.556 nan 8.230 nan 0.000 0.425 186 T N -3.288 111.281 114.554 0.024 0.000 2.918 186 T HA 0.321 4.673 4.350 0.003 0.000 0.283 186 T C -2.222 172.533 174.700 0.092 0.000 1.001 186 T CA -1.799 60.326 62.100 0.041 0.000 1.041 186 T CB 1.601 70.500 68.868 0.053 0.000 1.028 186 T HN 0.279 nan 8.240 nan 0.000 0.511 187 P HA -0.047 nan 4.420 nan 0.000 0.217 187 P C 1.241 178.659 177.300 0.196 0.000 1.150 187 P CA 0.879 64.084 63.100 0.175 0.000 0.832 187 P CB 0.083 31.856 31.700 0.123 0.000 0.787 188 E N -0.243 120.032 120.200 0.125 0.000 2.058 188 E HA -0.219 4.133 4.350 0.003 0.000 0.194 188 E C 2.145 178.824 176.600 0.132 0.000 0.997 188 E CA 1.404 57.862 56.400 0.097 0.000 0.801 188 E CB -0.928 28.811 29.700 0.065 0.000 0.746 188 E HN 0.385 nan 8.360 nan 0.000 0.450 189 Q N -0.501 119.406 119.800 0.178 0.000 2.050 189 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 189 Q C 2.081 178.348 176.000 0.444 0.000 0.980 189 Q CA 1.379 57.350 55.803 0.281 0.000 0.840 189 Q CB -0.471 28.433 28.738 0.278 0.000 0.898 189 Q HN 0.523 nan 8.270 nan 0.000 0.424 190 W N 1.948 123.329 121.300 0.135 0.000 2.335 190 W HA -0.234 4.428 4.660 0.003 0.000 0.311 190 W C 1.310 177.948 176.519 0.198 0.000 1.213 190 W CA 1.179 58.593 57.345 0.114 0.000 1.274 190 W CB 0.025 29.475 29.460 -0.017 0.000 1.148 190 W HN 0.037 nan 8.180 nan 0.000 0.498 191 K N 0.363 120.792 120.400 0.048 0.000 2.366 191 K HA -0.095 4.227 4.320 0.003 0.000 0.198 191 K C 1.988 178.522 176.600 -0.111 0.000 1.044 191 K CA 1.301 57.487 56.287 -0.168 0.000 0.973 191 K CB -0.199 32.259 32.500 -0.069 0.000 0.767 191 K HN 0.098 nan 8.250 nan 0.000 0.475 192 S N 0.218 115.890 115.700 -0.047 0.000 2.650 192 S HA 0.010 4.482 4.470 0.003 0.000 0.219 192 S C 0.280 174.655 174.600 -0.376 0.000 0.960 192 S CA -0.283 57.806 58.200 -0.185 0.000 0.925 192 S CB -0.189 62.888 63.200 -0.204 0.000 0.775 192 S HN 0.138 nan 8.310 nan 0.000 0.525 193 H N 0.468 119.526 119.070 -0.020 0.000 2.747 193 H HA 0.455 5.013 4.556 0.003 0.000 0.371 193 H C 0.447 175.711 175.328 -0.106 0.000 1.161 193 H CA -0.913 55.099 56.048 -0.060 0.000 1.167 193 H CB 1.390 31.090 29.762 -0.103 0.000 1.732 193 H HN 0.036 nan 8.280 nan 0.000 0.544 194 R N 0.684 121.201 120.500 0.029 0.000 2.148 194 R HA -0.006 4.336 4.340 0.003 0.000 0.223 194 R C 0.518 176.808 176.300 -0.016 0.000 1.088 194 R CA 0.588 56.673 56.100 -0.024 0.000 0.985 194 R CB 0.005 30.296 30.300 -0.016 0.000 0.880 194 R HN 0.660 nan 8.270 nan 0.000 0.451 195 S N -2.028 113.689 115.700 0.029 0.000 2.636 195 S HA 0.538 5.010 4.470 0.003 0.000 0.266 195 S C -1.512 173.173 174.600 0.140 0.000 1.147 195 S CA -1.009 57.254 58.200 0.106 0.000 0.815 195 S CB 1.329 64.577 63.200 0.079 0.000 1.119 195 S HN 0.049 nan 8.310 nan 0.000 0.470 196 Y N -0.064 120.365 120.300 0.216 0.000 2.576 196 Y HA 0.789 5.341 4.550 0.003 0.000 0.346 196 Y C 0.080 176.115 175.900 0.226 0.000 1.018 196 Y CA -0.326 57.924 58.100 0.251 0.000 1.050 196 Y CB 2.802 41.510 38.460 0.413 0.000 1.280 196 Y HN 0.929 nan 8.280 nan 0.000 0.474 197 S N 0.517 116.415 115.700 0.329 0.000 2.569 197 S HA 0.521 4.993 4.470 0.003 0.000 0.280 197 S C -1.694 172.872 174.600 -0.057 0.000 1.111 197 S CA -0.686 57.591 58.200 0.127 0.000 0.887 197 S CB 1.831 65.051 63.200 0.033 0.000 1.095 197 S HN 0.716 nan 8.310 nan 0.000 0.476 198 c N 2.560 120.967 118.600 -0.322 0.000 2.319 198 c HA 0.615 5.187 4.570 0.003 0.000 0.323 198 c C -0.812 173.028 174.090 -0.417 0.000 1.277 198 c CA -0.254 55.610 56.329 -0.775 0.000 1.517 198 c CB -0.143 41.898 42.510 -0.782 0.000 2.206 198 c HN 0.893 nan 8.230 nan 0.000 0.486 199 Q N 4.151 123.722 119.800 -0.381 0.000 2.333 199 Q HA 0.597 4.939 4.340 0.003 0.000 0.265 199 Q C -1.092 174.776 176.000 -0.220 0.000 0.989 199 Q CA -0.444 55.226 55.803 -0.222 0.000 0.842 199 Q CB 2.238 30.890 28.738 -0.144 0.000 1.262 199 Q HN 0.662 nan 8.270 nan 0.000 0.451 200 V N 2.616 122.419 119.914 -0.184 0.000 2.384 200 V HA 0.388 4.510 4.120 0.003 0.000 0.287 200 V C -0.212 175.804 176.094 -0.130 0.000 1.020 200 V CA -0.527 61.665 62.300 -0.181 0.000 0.850 200 V CB 1.804 33.501 31.823 -0.210 0.000 0.987 200 V HN 0.734 nan 8.190 nan 0.000 0.436 201 T N 4.618 119.106 114.554 -0.110 0.000 2.771 201 T HA 0.421 4.773 4.350 0.003 0.000 0.281 201 T C -0.638 174.048 174.700 -0.024 0.000 0.982 201 T CA -0.238 61.826 62.100 -0.060 0.000 0.978 201 T CB 0.348 69.184 68.868 -0.054 0.000 0.930 201 T HN 0.746 nan 8.240 nan 0.000 0.447 202 H N 3.166 122.163 119.070 -0.123 0.000 2.823 202 H HA 0.159 4.717 4.556 0.003 0.000 0.332 202 H C -0.482 174.809 175.328 -0.061 0.000 0.980 202 H CA -0.501 55.478 56.048 -0.115 0.000 1.286 202 H CB 0.689 30.377 29.762 -0.123 0.000 1.541 202 H HN 0.637 nan 8.280 nan 0.000 0.521 203 E N 3.654 123.660 120.200 -0.323 0.000 2.252 203 E HA -0.201 4.151 4.350 0.003 0.000 0.218 203 E C 1.010 177.535 176.600 -0.125 0.000 1.253 203 E CA 1.075 57.303 56.400 -0.288 0.000 0.705 203 E CB -1.734 27.711 29.700 -0.426 0.000 1.172 203 E HN 1.156 nan 8.360 nan 0.000 0.369 204 G N -0.726 108.025 108.800 -0.082 0.000 2.196 204 G HA2 -0.379 3.583 3.960 0.003 0.000 0.268 204 G HA3 -0.379 3.583 3.960 0.003 0.000 0.268 204 G C 0.304 175.188 174.900 -0.028 0.000 0.975 204 G CA 0.781 45.852 45.100 -0.048 0.000 0.648 204 G HN 0.456 nan 8.290 nan 0.000 0.538 205 S N 0.409 116.101 115.700 -0.014 0.000 2.451 205 S HA 0.648 5.120 4.470 0.003 0.000 0.301 205 S C 0.057 174.656 174.600 -0.002 0.000 1.116 205 S CA -0.225 57.975 58.200 0.001 0.000 1.093 205 S CB 1.898 65.112 63.200 0.023 0.000 1.017 205 S HN 0.328 nan 8.310 nan 0.000 0.482 206 T N 3.075 117.619 114.554 -0.017 0.000 2.749 206 T HA 0.463 4.815 4.350 0.003 0.000 0.287 206 T C -0.248 174.429 174.700 -0.038 0.000 0.970 206 T CA -0.391 61.689 62.100 -0.034 0.000 0.980 206 T CB 0.789 69.633 68.868 -0.039 0.000 0.924 206 T HN 0.318 nan 8.240 nan 0.000 0.456 207 V N 3.669 123.550 119.914 -0.055 0.000 2.483 207 V HA 0.567 4.689 4.120 0.003 0.000 0.295 207 V C 0.067 176.112 176.094 -0.082 0.000 1.035 207 V CA -0.725 61.539 62.300 -0.059 0.000 0.896 207 V CB 1.759 33.543 31.823 -0.064 0.000 0.986 207 V HN 0.865 nan 8.190 nan 0.000 0.447 208 E N 3.518 123.676 120.200 -0.070 0.000 2.292 208 E HA 0.551 4.902 4.350 0.003 0.000 0.272 208 E C -1.466 175.094 176.600 -0.067 0.000 0.881 208 E CA -0.853 55.497 56.400 -0.083 0.000 0.754 208 E CB 1.788 31.449 29.700 -0.065 0.000 1.201 208 E HN 0.492 nan 8.360 nan 0.000 0.425 209 K N 1.855 122.209 120.400 -0.077 0.000 2.385 209 K HA 0.568 4.890 4.320 0.003 0.000 0.248 209 K C -1.037 175.556 176.600 -0.011 0.000 0.955 209 K CA -0.785 55.475 56.287 -0.044 0.000 0.816 209 K CB 2.201 34.671 32.500 -0.051 0.000 1.250 209 K HN 0.588 nan 8.250 nan 0.000 0.434 210 T N -0.129 114.441 114.554 0.027 0.000 2.906 210 T HA 0.556 4.908 4.350 0.003 0.000 0.295 210 T C -1.114 173.661 174.700 0.124 0.000 1.061 210 T CA -0.698 61.452 62.100 0.083 0.000 1.000 210 T CB 2.166 71.072 68.868 0.064 0.000 1.103 210 T HN 0.295 nan 8.240 nan 0.000 0.486 211 V N 0.398 120.442 119.914 0.217 0.000 3.147 211 V HA 0.920 5.042 4.120 0.003 0.000 0.306 211 V C -1.594 174.700 176.094 0.334 0.000 1.209 211 V CA -0.580 61.876 62.300 0.260 0.000 1.023 211 V CB 2.044 34.041 31.823 0.289 0.000 1.059 211 V HN 1.282 nan 8.190 nan 0.000 0.435 212 A N 5.137 128.118 122.820 0.267 0.000 2.515 212 A HA 1.018 5.339 4.320 0.003 0.000 0.296 212 A C -3.072 174.513 177.584 0.002 0.000 1.094 212 A CA -1.649 50.430 52.037 0.070 0.000 0.718 212 A CB 1.926 20.932 19.000 0.010 0.000 1.307 212 A HN 0.650 nan 8.150 nan 0.000 0.408 213 P HA 0.374 nan 4.420 nan 0.000 0.269 213 P C 0.052 177.341 177.300 -0.020 0.000 1.217 213 P CA 0.392 63.315 63.100 -0.295 0.000 0.783 213 P CB 0.677 31.974 31.700 -0.670 0.000 0.898 214 T N 0.000 114.608 114.554 0.090 0.000 3.816 214 T HA 0.000 4.352 4.350 0.003 0.000 0.228 214 T CA 0.000 62.142 62.100 0.070 0.000 1.349 214 T CB 0.000 68.924 68.868 0.092 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658