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 2hgu_1_O DATA FIRST_RESID 6 DATA SEQUENCE LRPNPGANKR RKRVGRGPGS GHGKTATRGH KGQKSRSGGL KDPRRFEGGR DATA SEQUENCE STTLMRLPKR GMQGQVPGEI KRPRYQGVNL KDLARFEGEV TPELLVRAGL DATA SEQUENCE LKKGYRLKIL GEGEAKPLKV VAHAFSKSAL EKLKAAGGEP VLLEA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 0.000 0.000 1.165 6 L CA 0.000 54.840 54.840 0.001 0.000 0.813 6 L CB 0.000 42.059 42.059 0.000 0.000 0.961 7 R N -2.578 117.922 120.500 0.001 0.000 3.262 7 R HA 0.362 4.702 4.340 -0.000 0.000 0.076 7 R C -2.109 174.191 176.300 0.001 0.000 0.789 7 R CA 0.135 56.235 56.100 0.001 0.000 2.301 7 R CB -1.761 28.539 30.300 0.000 0.000 1.525 7 R HN 0.094 nan 8.270 nan 0.000 0.473 8 P HA 0.153 nan 4.420 nan 0.000 0.235 8 P C -0.965 176.335 177.300 0.001 0.000 1.765 8 P CA -0.086 63.014 63.100 0.001 0.000 1.034 8 P CB -0.257 31.443 31.700 0.001 0.000 1.984 9 N N 1.851 120.552 118.700 0.001 0.000 2.168 9 N HA 0.007 4.747 4.740 -0.000 0.000 0.241 9 N C -1.647 173.864 175.510 0.001 0.000 1.239 9 N CA -0.263 52.787 53.050 0.001 0.000 0.906 9 N CB -2.266 36.222 38.487 0.000 0.000 0.948 9 N HN 0.185 nan 8.380 nan 0.000 0.399 10 P HA 0.227 nan 4.420 nan 0.000 0.290 10 P C 0.332 177.632 177.300 0.001 0.000 1.275 10 P CA -0.523 62.577 63.100 0.001 0.000 0.841 10 P CB 1.444 33.144 31.700 0.001 0.000 1.042 11 G N 1.828 110.629 108.800 0.001 0.000 2.611 11 G HA2 0.033 3.993 3.960 -0.000 0.000 0.147 11 G HA3 0.033 3.993 3.960 -0.000 0.000 0.147 11 G C 1.203 176.103 174.900 0.001 0.000 1.798 11 G CA 0.864 45.965 45.100 0.001 0.000 0.973 11 G HN 0.569 nan 8.290 nan 0.000 0.416 12 A N 0.605 123.425 122.820 0.001 0.000 1.844 12 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 12 A C 2.102 179.686 177.584 0.001 0.000 1.217 12 A CA 3.044 55.082 52.037 0.001 0.000 0.644 12 A CB -1.106 17.895 19.000 0.001 0.000 0.850 12 A HN 0.829 nan 8.150 nan 0.000 0.456 13 N N -3.114 115.587 118.700 0.001 0.000 2.638 13 N HA 0.028 4.768 4.740 -0.000 0.000 0.220 13 N C 1.158 176.668 175.510 0.001 0.000 1.031 13 N CA 0.536 53.586 53.050 0.000 0.000 1.062 13 N CB -0.130 38.357 38.487 0.000 0.000 1.406 13 N HN 0.369 nan 8.380 nan 0.000 0.495 14 K N -0.472 119.928 120.400 0.001 0.000 6.893 14 K HA -0.350 3.970 4.320 -0.000 0.000 0.417 14 K C 0.220 176.821 176.600 0.001 0.000 0.669 14 K CA 2.174 58.462 56.287 0.001 0.000 1.404 14 K CB -1.041 31.459 32.500 0.001 0.000 1.255 14 K HN 0.275 nan 8.250 nan 0.000 0.870 15 R N 2.614 123.114 120.500 0.001 0.000 2.449 15 R HA 0.037 4.377 4.340 -0.000 0.000 0.296 15 R C -0.372 175.928 176.300 0.000 0.000 1.047 15 R CA 0.021 56.121 56.100 0.001 0.000 1.018 15 R CB 0.454 30.755 30.300 0.000 0.000 0.962 15 R HN 0.177 nan 8.270 nan 0.000 0.428 16 R N 3.824 124.325 120.500 0.000 0.000 4.217 16 R HA -0.247 4.093 4.340 -0.000 0.000 0.102 16 R C -0.521 175.779 176.300 0.000 0.000 0.393 16 R CA 0.981 57.081 56.100 0.000 0.000 0.769 16 R CB -0.047 30.254 30.300 0.000 0.000 1.245 16 R HN 0.778 nan 8.270 nan 0.000 0.236 17 K N 2.771 123.171 120.400 0.000 0.000 2.361 17 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 17 K C 0.958 177.558 176.600 -0.000 0.000 1.032 17 K CA 0.437 56.724 56.287 0.000 0.000 1.048 17 K CB 0.467 32.967 32.500 0.000 0.000 0.842 17 K HN 0.393 nan 8.250 nan 0.000 0.526 18 R N 0.330 120.830 120.500 -0.000 0.000 2.517 18 R HA 0.100 4.440 4.340 -0.000 0.000 0.434 18 R C -0.886 175.414 176.300 -0.000 0.000 0.884 18 R CA 0.115 56.215 56.100 -0.000 0.000 1.090 18 R CB 0.904 31.204 30.300 -0.001 0.000 1.601 18 R HN 0.023 nan 8.270 nan 0.000 0.579 19 V N -0.649 119.266 119.914 0.000 0.000 2.266 19 V HA 0.278 4.398 4.120 -0.000 0.000 0.240 19 V C 1.591 177.685 176.094 0.001 0.000 1.225 19 V CA 0.504 62.804 62.300 0.000 0.000 1.237 19 V CB -0.040 31.784 31.823 0.001 0.000 1.343 19 V HN 0.301 nan 8.190 nan 0.000 0.496 20 G N 4.334 113.134 108.800 0.000 0.000 2.732 20 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.222 20 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.222 20 G C 1.001 175.902 174.900 0.002 0.000 1.203 20 G CA 0.989 46.090 45.100 0.001 0.000 0.780 20 G HN 0.991 nan 8.290 nan 0.000 0.621 21 R N -0.912 119.589 120.500 0.002 0.000 2.950 21 R HA -0.043 4.297 4.340 -0.000 0.000 0.270 21 R C 0.706 177.008 176.300 0.004 0.000 1.034 21 R CA 0.217 56.319 56.100 0.003 0.000 0.668 21 R CB -2.227 28.075 30.300 0.003 0.000 1.350 21 R HN 1.955 nan 8.270 nan 0.000 0.384 22 G N 0.528 109.330 108.800 0.004 0.000 2.881 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.681 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.681 22 G C -1.127 173.779 174.900 0.009 0.000 1.567 22 G CA -0.298 44.806 45.100 0.006 0.000 1.013 22 G HN 0.217 nan 8.290 nan 0.000 0.580 23 P HA 0.068 nan 4.420 nan 0.000 0.220 23 P C 1.665 178.983 177.300 0.030 0.000 1.148 23 P CA 1.596 64.708 63.100 0.020 0.000 0.803 23 P CB 0.085 31.796 31.700 0.020 0.000 0.782 24 G N -0.356 108.461 108.800 0.028 0.000 3.414 24 G HA2 0.081 4.041 3.960 -0.000 0.000 0.258 24 G HA3 0.081 4.041 3.960 -0.000 0.000 0.258 24 G C 0.989 175.901 174.900 0.020 0.000 1.348 24 G CA 0.181 45.301 45.100 0.033 0.000 1.319 24 G HN 0.295 nan 8.290 nan 0.000 0.555 25 S N 0.279 115.986 115.700 0.013 0.000 2.359 25 S HA 0.146 4.616 4.470 -0.000 0.000 0.186 25 S C 2.333 176.921 174.600 -0.019 0.000 1.163 25 S CA 0.931 59.129 58.200 -0.003 0.000 1.479 25 S CB -1.026 62.171 63.200 -0.004 0.000 0.880 25 S HN 0.362 nan 8.310 nan 0.000 0.395 26 G N 2.358 111.138 108.800 -0.033 0.000 2.771 26 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 26 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 26 G C 1.207 176.035 174.900 -0.120 0.000 1.331 26 G CA 1.309 46.350 45.100 -0.098 0.000 0.812 26 G HN 0.605 nan 8.290 nan 0.000 0.628 27 H N -0.140 118.930 119.070 0.000 0.000 4.373 27 H HA 0.474 5.030 4.556 -0.000 0.000 0.135 27 H C 0.866 176.195 175.328 0.000 0.000 1.480 27 H CA 0.686 56.734 56.048 0.001 0.000 1.286 27 H CB 0.209 29.972 29.762 0.001 0.000 1.282 27 H HN 0.688 nan 8.280 nan 0.000 0.482 28 G N 0.691 109.578 108.800 0.145 0.000 2.372 28 G HA2 0.226 4.186 3.960 -0.000 0.000 0.207 28 G HA3 0.226 4.186 3.960 -0.000 0.000 0.207 28 G C -1.499 173.419 174.900 0.030 0.000 1.473 28 G CA -0.445 44.694 45.100 0.065 0.000 1.183 28 G HN 0.486 nan 8.290 nan 0.000 0.607 29 K N 0.391 120.800 120.400 0.016 0.000 3.230 29 K HA 0.326 4.646 4.320 -0.000 0.000 0.193 29 K C 1.108 177.707 176.600 -0.001 0.000 1.300 29 K CA -0.000 56.288 56.287 0.002 0.000 0.750 29 K CB -0.719 31.774 32.500 -0.011 0.000 1.138 29 K HN 0.731 nan 8.250 nan 0.000 0.524 30 T N -1.214 113.341 114.554 0.001 0.000 3.316 30 T HA -0.391 3.959 4.350 -0.000 0.000 0.238 30 T C 1.221 175.911 174.700 -0.017 0.000 0.981 30 T CA 2.156 64.253 62.100 -0.005 0.000 1.208 30 T CB -0.429 68.436 68.868 -0.004 0.000 0.763 30 T HN 0.696 nan 8.240 nan 0.000 0.529 31 A N 0.510 123.315 122.820 -0.024 0.000 2.597 31 A HA 0.665 4.985 4.320 -0.000 0.000 0.191 31 A C 1.620 179.165 177.584 -0.065 0.000 1.336 31 A CA 0.445 52.451 52.037 -0.051 0.000 1.516 31 A CB -0.180 18.780 19.000 -0.066 0.000 1.849 31 A HN 0.484 nan 8.150 nan 0.000 0.640 32 T N -1.141 113.351 114.554 -0.103 0.000 2.507 32 T HA 0.551 4.901 4.350 -0.000 0.000 0.180 32 T C 0.734 175.496 174.700 0.104 0.000 0.681 32 T CA 0.726 62.770 62.100 -0.093 0.000 1.959 32 T CB -0.318 68.153 68.868 -0.661 0.000 2.896 32 T HN 0.986 nan 8.240 nan 0.000 0.391 33 R N -0.903 119.813 120.500 0.360 0.000 3.288 33 R HA 0.730 5.070 4.340 -0.000 0.000 0.245 33 R C 1.918 178.370 176.300 0.253 0.000 1.436 33 R CA -0.150 56.093 56.100 0.239 0.000 1.036 33 R CB -0.373 29.995 30.300 0.113 0.000 1.500 33 R HN 0.458 nan 8.270 nan 0.000 0.493 34 G N -0.210 108.621 108.800 0.051 0.000 2.845 34 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.224 34 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.224 34 G C 0.513 175.437 174.900 0.041 0.000 1.073 34 G CA 1.793 46.898 45.100 0.009 0.000 0.713 34 G HN 0.729 nan 8.290 nan 0.000 0.625 35 H N 0.356 119.423 119.070 -0.005 0.000 2.289 35 H HA 0.032 4.588 4.556 -0.000 0.000 0.294 35 H C 0.669 175.995 175.328 -0.003 0.000 1.095 35 H CA 1.460 57.506 56.048 -0.004 0.000 1.256 35 H CB -0.015 29.745 29.762 -0.004 0.000 1.359 35 H HN 0.164 nan 8.280 nan 0.000 0.487 36 K N 1.154 121.662 120.400 0.180 0.000 2.394 36 K HA 0.469 4.789 4.320 -0.000 0.000 0.260 36 K C 0.461 177.093 176.600 0.052 0.000 0.967 36 K CA -0.097 56.238 56.287 0.079 0.000 0.855 36 K CB 2.024 34.544 32.500 0.033 0.000 1.101 36 K HN 0.357 nan 8.250 nan 0.000 0.433 37 G N 0.785 109.607 108.800 0.037 0.000 2.890 37 G HA2 0.105 4.065 3.960 -0.000 0.000 0.189 37 G HA3 0.105 4.065 3.960 -0.000 0.000 0.189 37 G C 0.508 175.419 174.900 0.018 0.000 1.342 37 G CA 0.008 45.123 45.100 0.025 0.000 1.026 37 G HN 0.534 nan 8.290 nan 0.000 0.579 38 Q N -0.536 119.272 119.800 0.013 0.000 1.879 38 Q HA -0.031 4.309 4.340 -0.000 0.000 0.214 38 Q C 2.548 178.554 176.000 0.010 0.000 0.973 38 Q CA 0.982 56.791 55.803 0.010 0.000 0.856 38 Q CB -0.222 28.521 28.738 0.008 0.000 0.907 38 Q HN 0.415 nan 8.270 nan 0.000 0.436 39 K N 0.385 120.790 120.400 0.009 0.000 2.117 39 K HA -0.292 4.028 4.320 -0.000 0.000 0.215 39 K C 1.859 178.466 176.600 0.010 0.000 1.053 39 K CA 1.499 57.791 56.287 0.009 0.000 0.935 39 K CB -0.793 31.712 32.500 0.008 0.000 0.719 39 K HN 0.371 nan 8.250 nan 0.000 0.460 40 S N 0.065 115.773 115.700 0.013 0.000 2.338 40 S HA -0.224 4.246 4.470 -0.000 0.000 0.243 40 S C 0.223 174.833 174.600 0.017 0.000 1.354 40 S CA 1.550 59.761 58.200 0.017 0.000 1.754 40 S CB -0.660 62.551 63.200 0.017 0.000 2.425 40 S HN 0.348 nan 8.310 nan 0.000 0.669 41 R N 2.549 123.057 120.500 0.013 0.000 4.796 41 R HA 0.007 4.347 4.340 -0.000 0.000 0.154 41 R C 0.938 177.247 176.300 0.015 0.000 0.343 41 R CA 0.539 56.646 56.100 0.012 0.000 0.919 41 R CB -1.834 28.472 30.300 0.009 0.000 0.944 41 R HN 0.482 nan 8.270 nan 0.000 0.289 42 S N 0.645 116.356 115.700 0.018 0.000 2.817 42 S HA -0.017 4.453 4.470 -0.000 0.000 0.252 42 S C 1.269 175.882 174.600 0.021 0.000 1.397 42 S CA 0.350 58.563 58.200 0.023 0.000 0.986 42 S CB 0.062 63.279 63.200 0.029 0.000 0.947 42 S HN 0.710 nan 8.310 nan 0.000 0.554 43 G N 0.744 109.558 108.800 0.024 0.000 2.595 43 G HA2 0.361 4.321 3.960 -0.000 0.000 0.287 43 G HA3 0.361 4.321 3.960 -0.000 0.000 0.287 43 G C 0.976 175.889 174.900 0.022 0.000 0.660 43 G CA 0.150 45.264 45.100 0.024 0.000 2.101 43 G HN 0.950 nan 8.290 nan 0.000 0.529 44 G N 1.833 110.644 108.800 0.019 0.000 2.683 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.975 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.975 44 G C 1.279 176.189 174.900 0.016 0.000 1.210 44 G CA 0.916 46.026 45.100 0.016 0.000 0.846 44 G HN 0.748 nan 8.290 nan 0.000 0.739 45 L N 0.515 121.748 121.223 0.017 0.000 1.984 45 L HA 0.283 4.623 4.340 -0.000 0.000 0.207 45 L C 1.062 177.944 176.870 0.020 0.000 1.111 45 L CA 2.076 56.926 54.840 0.016 0.000 0.770 45 L CB -0.344 41.724 42.059 0.015 0.000 0.900 45 L HN 0.690 nan 8.230 nan 0.000 0.441 46 K N -0.189 120.227 120.400 0.026 0.000 2.182 46 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 46 K C -0.793 175.837 176.600 0.051 0.000 0.957 46 K CA -0.617 55.691 56.287 0.035 0.000 0.842 46 K CB 1.125 33.648 32.500 0.037 0.000 1.099 46 K HN 0.056 nan 8.250 nan 0.000 0.438 47 D N 2.439 122.870 120.400 0.052 0.000 2.772 47 D HA 0.184 4.824 4.640 -0.000 0.000 0.255 47 D C -1.287 175.071 176.300 0.097 0.000 1.206 47 D CA -0.968 53.076 54.000 0.073 0.000 1.126 47 D CB -0.842 39.983 40.800 0.042 0.000 1.012 47 D HN 0.212 nan 8.370 nan 0.000 0.322 48 P HA -0.236 nan 4.420 nan 0.000 0.228 48 P C 1.027 178.400 177.300 0.121 0.000 1.153 48 P CA 2.039 65.148 63.100 0.015 0.000 0.897 48 P CB 0.055 31.694 31.700 -0.102 0.000 0.782 49 R N -1.492 119.056 120.500 0.081 0.000 2.081 49 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 49 R C 2.385 178.743 176.300 0.097 0.000 1.131 49 R CA 1.423 57.568 56.100 0.075 0.000 0.960 49 R CB -0.748 29.579 30.300 0.045 0.000 0.856 49 R HN 0.078 nan 8.270 nan 0.000 0.436 50 R N -0.343 120.220 120.500 0.105 0.000 2.152 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 50 R C 1.606 177.971 176.300 0.109 0.000 1.117 50 R CA 1.097 57.248 56.100 0.084 0.000 0.981 50 R CB -0.440 29.904 30.300 0.073 0.000 0.870 50 R HN 0.148 nan 8.270 nan 0.000 0.451 51 F N 1.814 121.765 119.950 0.002 0.000 2.046 51 F HA -0.224 4.303 4.527 0.000 0.000 0.297 51 F C 2.382 178.183 175.800 0.002 0.000 1.123 51 F CA 2.201 60.202 58.000 0.002 0.000 1.199 51 F CB -0.233 38.768 39.000 0.002 0.000 0.972 51 F HN 0.156 nan 8.300 nan 0.000 0.474 52 E N -0.219 120.102 120.200 0.202 0.000 2.204 52 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 52 E C 2.457 179.086 176.600 0.048 0.000 0.989 52 E CA 1.112 57.575 56.400 0.104 0.000 0.824 52 E CB -1.486 28.265 29.700 0.084 0.000 0.756 52 E HN 0.456 nan 8.360 nan 0.000 0.477 53 G N 1.691 110.517 108.800 0.043 0.000 2.446 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 53 G C 1.699 176.596 174.900 -0.006 0.000 1.168 53 G CA 1.022 46.132 45.100 0.018 0.000 0.771 53 G HN 0.474 nan 8.290 nan 0.000 0.551 54 G N 0.153 108.935 108.800 -0.029 0.000 2.464 54 G HA2 0.035 3.995 3.960 -0.000 0.000 0.217 54 G HA3 0.035 3.995 3.960 -0.000 0.000 0.217 54 G C 0.971 175.830 174.900 -0.069 0.000 1.138 54 G CA -0.292 44.768 45.100 -0.067 0.000 0.793 54 G HN 0.427 nan 8.290 nan 0.000 0.539 55 R N 0.455 120.927 120.500 -0.048 0.000 2.216 55 R HA 0.581 4.921 4.340 -0.000 0.000 0.332 55 R C -0.552 175.745 176.300 -0.004 0.000 1.056 55 R CA 0.214 56.299 56.100 -0.025 0.000 0.901 55 R CB 1.053 31.359 30.300 0.011 0.000 1.039 55 R HN 0.113 nan 8.270 nan 0.000 0.456 56 S N 0.946 116.640 115.700 -0.009 0.000 3.135 56 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 56 S C 0.598 175.193 174.600 -0.008 0.000 0.534 56 S CA -0.335 57.863 58.200 -0.003 0.000 0.724 56 S CB -0.048 63.154 63.200 0.003 0.000 0.890 56 S HN 0.697 nan 8.310 nan 0.000 0.669 57 T N 2.993 117.544 114.554 -0.005 0.000 2.334 57 T HA 0.127 4.477 4.350 -0.000 0.000 0.224 57 T C 0.284 174.980 174.700 -0.006 0.000 1.464 57 T CA 1.797 63.893 62.100 -0.006 0.000 1.331 57 T CB -0.529 68.337 68.868 -0.004 0.000 0.874 57 T HN 1.670 nan 8.240 nan 0.000 0.385 58 T N 1.010 115.562 114.554 -0.004 0.000 3.350 58 T HA 0.030 4.380 4.350 -0.000 0.000 0.341 58 T C -0.501 174.198 174.700 -0.002 0.000 0.696 58 T CA -0.276 61.822 62.100 -0.003 0.000 1.508 58 T CB -1.078 67.788 68.868 -0.005 0.000 1.484 58 T HN 0.501 nan 8.240 nan 0.000 0.501 59 L N 1.224 122.447 121.223 -0.001 0.000 2.998 59 L HA 0.648 4.988 4.340 -0.000 0.000 0.234 59 L C 0.659 177.529 176.870 -0.000 0.000 1.350 59 L CA 0.053 54.893 54.840 -0.001 0.000 1.202 59 L CB -0.534 41.525 42.059 0.000 0.000 1.583 59 L HN 0.708 nan 8.230 nan 0.000 0.456 60 M N -1.018 118.581 119.600 -0.001 0.000 2.152 60 M HA 0.477 4.957 4.480 -0.000 0.000 0.215 60 M C -1.077 175.223 176.300 -0.001 0.000 0.987 60 M CA -0.435 54.865 55.300 0.000 0.000 0.933 60 M CB 0.724 33.324 32.600 0.001 0.000 2.430 60 M HN 0.175 nan 8.290 nan 0.000 0.373 61 R N 1.426 121.926 120.500 -0.001 0.000 2.357 61 R HA 0.756 5.096 4.340 -0.000 0.000 0.296 61 R C -0.839 175.461 176.300 -0.000 0.000 1.052 61 R CA -0.587 55.512 56.100 -0.001 0.000 0.988 61 R CB 1.432 31.731 30.300 -0.002 0.000 1.025 61 R HN 0.528 nan 8.270 nan 0.000 0.469 62 L N 3.698 124.921 121.223 -0.001 0.000 2.365 62 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 62 L C -1.496 175.374 176.870 -0.001 0.000 1.033 62 L CA -1.155 53.684 54.840 -0.000 0.000 0.802 62 L CB 0.775 42.834 42.059 -0.001 0.000 1.267 62 L HN 0.656 nan 8.230 nan 0.000 0.457 63 P HA 0.382 nan 4.420 nan 0.000 0.290 63 P C -1.347 175.952 177.300 -0.002 0.000 1.258 63 P CA -0.161 62.938 63.100 -0.002 0.000 0.767 63 P CB 1.009 32.708 31.700 -0.001 0.000 1.966 64 K N -0.257 120.142 120.400 -0.002 0.000 3.084 64 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 64 K C 0.387 176.986 176.600 -0.002 0.000 1.137 64 K CA -0.462 55.823 56.287 -0.002 0.000 1.010 64 K CB 0.078 32.577 32.500 -0.003 0.000 0.806 64 K HN 0.160 nan 8.250 nan 0.000 0.460 65 R N -0.735 119.764 120.500 -0.002 0.000 3.287 65 R HA 0.857 5.197 4.340 -0.000 0.000 0.221 65 R C -0.016 176.283 176.300 -0.003 0.000 1.684 65 R CA -0.703 55.396 56.100 -0.002 0.000 0.976 65 R CB -0.288 30.012 30.300 -0.000 0.000 2.102 65 R HN 0.178 nan 8.270 nan 0.000 0.541 66 G N -1.638 107.161 108.800 -0.003 0.000 3.373 66 G HA2 0.367 4.327 3.960 -0.000 0.000 0.235 66 G HA3 0.367 4.327 3.960 -0.000 0.000 0.235 66 G C -0.738 174.159 174.900 -0.005 0.000 3.905 66 G CA -0.312 44.785 45.100 -0.005 0.000 0.462 66 G HN 0.296 nan 8.290 nan 0.000 0.298 67 M N 0.662 120.260 119.600 -0.002 0.000 5.960 67 M HA 0.112 4.592 4.480 -0.000 0.000 0.700 67 M C -0.076 176.227 176.300 0.006 0.000 2.498 67 M CA -0.149 55.151 55.300 -0.000 0.000 0.166 67 M CB -0.057 32.544 32.600 0.001 0.000 1.460 67 M HN 0.528 nan 8.290 nan 0.000 0.744 68 Q N -0.255 119.549 119.800 0.007 0.000 2.382 68 Q HA 0.606 4.946 4.340 -0.000 0.000 0.229 68 Q C 1.354 177.372 176.000 0.029 0.000 1.006 68 Q CA 0.753 56.566 55.803 0.017 0.000 0.916 68 Q CB 0.848 29.596 28.738 0.017 0.000 1.235 68 Q HN 0.523 nan 8.270 nan 0.000 0.512 69 G N 0.745 109.569 108.800 0.039 0.000 2.090 69 G HA2 0.013 3.973 3.960 -0.000 0.000 0.525 69 G HA3 0.013 3.973 3.960 -0.000 0.000 0.525 69 G C -0.829 174.134 174.900 0.105 0.000 1.411 69 G CA 0.497 45.632 45.100 0.058 0.000 1.069 69 G HN 0.707 nan 8.290 nan 0.000 0.522 70 Q N -3.479 116.404 119.800 0.138 0.000 3.244 70 Q HA 0.343 4.683 4.340 -0.000 0.000 0.181 70 Q C -1.651 174.416 176.000 0.113 0.000 0.885 70 Q CA -0.587 55.388 55.803 0.287 0.000 1.331 70 Q CB 0.095 29.063 28.738 0.384 0.000 1.552 70 Q HN 0.509 nan 8.270 nan 0.000 0.646 71 V N 2.689 122.572 119.914 -0.052 0.000 2.315 71 V HA 0.388 4.508 4.120 -0.000 0.000 0.265 71 V C -2.073 173.682 176.094 -0.564 0.000 1.019 71 V CA -1.757 60.404 62.300 -0.232 0.000 0.824 71 V CB 0.944 32.702 31.823 -0.109 0.000 1.072 71 V HN 0.679 nan 8.190 nan 0.000 0.448 72 P HA -0.099 nan 4.420 nan 0.000 0.133 72 P C 1.287 178.197 177.300 -0.651 0.000 1.040 72 P CA 0.663 62.747 63.100 -1.693 0.000 0.897 72 P CB -0.491 30.517 31.700 -1.152 0.000 1.563 73 G N 0.770 109.346 108.800 -0.374 0.000 3.100 73 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.246 73 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.246 73 G C 0.254 175.097 174.900 -0.094 0.000 0.898 73 G CA -0.209 44.781 45.100 -0.182 0.000 1.934 73 G HN 0.271 nan 8.290 nan 0.000 0.600 74 E N 1.254 121.397 120.200 -0.095 0.000 2.366 74 E HA 0.058 4.408 4.350 -0.000 0.000 0.266 74 E C 0.932 177.513 176.600 -0.033 0.000 1.015 74 E CA -0.527 55.862 56.400 -0.019 0.000 0.906 74 E CB 0.287 29.995 29.700 0.014 0.000 0.979 74 E HN 0.212 nan 8.360 nan 0.000 0.443 75 I N 4.588 125.145 120.570 -0.022 0.000 2.471 75 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 75 I C 0.492 176.587 176.117 -0.037 0.000 1.123 75 I CA 0.193 61.474 61.300 -0.030 0.000 1.336 75 I CB -0.562 37.422 38.000 -0.026 0.000 1.430 75 I HN 0.468 nan 8.210 nan 0.000 0.533 76 K N 6.348 126.726 120.400 -0.037 0.000 2.203 76 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 76 K C -0.654 175.922 176.600 -0.040 0.000 0.944 76 K CA -0.920 55.345 56.287 -0.035 0.000 0.829 76 K CB 2.022 34.514 32.500 -0.013 0.000 1.125 76 K HN 0.480 nan 8.250 nan 0.000 0.430 77 R N 4.064 124.547 120.500 -0.028 0.000 2.388 77 R HA 0.249 4.589 4.340 -0.000 0.000 0.314 77 R C -1.865 174.441 176.300 0.011 0.000 0.959 77 R CA -2.043 54.052 56.100 -0.007 0.000 0.851 77 R CB 1.169 31.473 30.300 0.007 0.000 1.168 77 R HN 0.415 nan 8.270 nan 0.000 0.472 78 P HA -0.203 nan 4.420 nan 0.000 0.223 78 P C 0.708 177.992 177.300 -0.026 0.000 1.144 78 P CA 0.877 63.946 63.100 -0.052 0.000 0.783 78 P CB 0.433 32.091 31.700 -0.069 0.000 0.771 79 R N -0.459 120.043 120.500 0.003 0.000 2.070 79 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 79 R C 2.460 178.789 176.300 0.048 0.000 1.137 79 R CA 1.536 57.646 56.100 0.017 0.000 0.945 79 R CB -1.869 28.448 30.300 0.028 0.000 0.845 79 R HN 0.070 nan 8.270 nan 0.000 0.430 80 Y N 1.573 121.835 120.300 -0.063 0.000 2.053 80 Y HA -0.349 4.201 4.550 -0.000 0.000 0.277 80 Y C 2.036 177.875 175.900 -0.102 0.000 1.159 80 Y CA 2.165 60.226 58.100 -0.064 0.000 1.125 80 Y CB -0.492 37.937 38.460 -0.052 0.000 0.969 80 Y HN 0.194 nan 8.280 nan 0.000 0.492 81 Q N -0.664 119.133 119.800 -0.006 0.000 1.880 81 Q HA -0.290 4.050 4.340 -0.000 0.000 0.243 81 Q C 2.398 178.274 176.000 -0.206 0.000 1.047 81 Q CA 2.101 57.796 55.803 -0.180 0.000 0.893 81 Q CB -1.392 27.249 28.738 -0.161 0.000 0.999 81 Q HN 0.612 nan 8.270 nan 0.000 0.419 82 G N 0.380 109.097 108.800 -0.138 0.000 2.551 82 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 82 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 82 G C 1.637 176.475 174.900 -0.103 0.000 1.137 82 G CA 0.955 45.986 45.100 -0.115 0.000 0.798 82 G HN 0.323 nan 8.290 nan 0.000 0.536 83 V N -1.203 118.653 119.914 -0.096 0.000 2.282 83 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 83 V C 0.905 176.930 176.094 -0.115 0.000 1.057 83 V CA 1.964 64.214 62.300 -0.084 0.000 1.032 83 V CB -0.599 31.186 31.823 -0.063 0.000 0.645 83 V HN 0.427 nan 8.190 nan 0.000 0.447 84 N N -0.810 117.781 118.700 -0.181 0.000 3.823 84 N HA 0.252 4.992 4.740 -0.000 0.000 0.116 84 N C -0.945 174.398 175.510 -0.280 0.000 1.023 84 N CA -0.006 52.931 53.050 -0.188 0.000 2.421 84 N CB 0.118 38.524 38.487 -0.135 0.000 1.535 84 N HN 0.315 nan 8.380 nan 0.000 0.759 85 L N -0.409 120.611 121.223 -0.338 0.000 3.447 85 L HA 0.352 4.692 4.340 -0.000 0.000 0.353 85 L C -0.074 176.605 176.870 -0.320 0.000 1.338 85 L CA -0.181 54.423 54.840 -0.392 0.000 0.899 85 L CB 0.293 41.826 42.059 -0.876 0.000 1.332 85 L HN 0.066 nan 8.230 nan 0.000 0.608 86 K N -0.167 120.061 120.400 -0.287 0.000 1.785 86 K HA 0.577 4.897 4.320 -0.000 0.000 0.302 86 K C -0.851 175.648 176.600 -0.169 0.000 0.913 86 K CA -0.513 55.542 56.287 -0.387 0.000 0.566 86 K CB 0.651 32.788 32.500 -0.604 0.000 3.296 86 K HN -0.120 nan 8.250 nan 0.000 1.168 87 D N 0.366 120.665 120.400 -0.168 0.000 3.785 87 D HA 0.067 4.707 4.640 -0.000 0.000 0.241 87 D C -1.140 175.143 176.300 -0.029 0.000 1.488 87 D CA -0.098 53.885 54.000 -0.029 0.000 0.912 87 D CB -0.301 40.556 40.800 0.095 0.000 1.418 87 D HN 0.386 nan 8.370 nan 0.000 0.749 88 L N 1.276 122.461 121.223 -0.063 0.000 7.424 88 L HA 0.069 4.409 4.340 -0.000 0.000 0.300 88 L C 0.661 177.529 176.870 -0.003 0.000 1.766 88 L CA 1.483 56.297 54.840 -0.044 0.000 0.644 88 L CB -0.513 41.519 42.059 -0.046 0.000 1.413 88 L HN 0.581 nan 8.230 nan 0.000 0.272 89 A N 2.166 125.000 122.820 0.023 0.000 1.889 89 A HA 0.186 4.506 4.320 -0.000 0.000 0.204 89 A C 0.497 178.126 177.584 0.075 0.000 1.739 89 A CA -0.048 52.015 52.037 0.044 0.000 1.589 89 A CB 0.121 19.143 19.000 0.037 0.000 1.485 89 A HN 0.426 nan 8.150 nan 0.000 0.472 90 R N -0.853 119.706 120.500 0.099 0.000 2.483 90 R HA 0.646 4.986 4.340 -0.000 0.000 0.303 90 R C -0.867 175.573 176.300 0.233 0.000 0.987 90 R CA -0.392 55.787 56.100 0.131 0.000 0.881 90 R CB 1.084 31.437 30.300 0.088 0.000 1.177 90 R HN 0.398 nan 8.270 nan 0.000 0.451 91 F N 1.883 121.845 119.950 0.020 0.000 2.244 91 F HA 0.343 4.870 4.527 -0.000 0.000 0.272 91 F C -0.423 175.390 175.800 0.023 0.000 0.882 91 F CA 0.627 58.639 58.000 0.021 0.000 1.101 91 F CB 0.578 39.591 39.000 0.022 0.000 1.097 91 F HN 0.566 nan 8.300 nan 0.000 0.762 92 E N -0.263 120.037 120.200 0.167 0.000 8.367 92 E HA -0.177 4.173 4.350 -0.000 0.000 0.467 92 E C 1.003 177.600 176.600 -0.004 0.000 0.968 92 E CA 0.859 57.288 56.400 0.047 0.000 1.684 92 E CB -1.222 28.472 29.700 -0.009 0.000 0.997 92 E HN 0.507 nan 8.360 nan 0.000 0.275 93 G N 1.523 110.336 108.800 0.022 0.000 2.529 93 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.219 93 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.219 93 G C 1.190 176.071 174.900 -0.031 0.000 1.177 93 G CA 1.394 46.522 45.100 0.046 0.000 0.773 93 G HN 0.602 nan 8.290 nan 0.000 0.573 94 E N 0.574 120.742 120.200 -0.053 0.000 2.086 94 E HA -0.165 4.185 4.350 -0.000 0.000 0.205 94 E C 2.674 179.171 176.600 -0.171 0.000 1.027 94 E CA 1.683 58.033 56.400 -0.082 0.000 0.830 94 E CB -0.627 29.031 29.700 -0.069 0.000 0.751 94 E HN 0.268 nan 8.360 nan 0.000 0.456 95 V N 1.227 120.954 119.914 -0.311 0.000 2.970 95 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 95 V C 2.159 177.812 176.094 -0.735 0.000 1.100 95 V CA 1.793 63.743 62.300 -0.583 0.000 1.122 95 V CB -1.053 30.241 31.823 -0.882 0.000 0.721 95 V HN 0.426 nan 8.190 nan 0.000 0.483 96 T N -1.525 112.756 114.554 -0.454 0.000 3.496 96 T HA 0.028 4.378 4.350 -0.000 0.000 0.253 96 T C -0.604 174.101 174.700 0.007 0.000 1.134 96 T CA -0.207 61.830 62.100 -0.105 0.000 0.993 96 T CB -0.614 68.333 68.868 0.133 0.000 1.018 96 T HN 0.465 nan 8.240 nan 0.000 0.571 97 P HA -0.213 nan 4.420 nan 0.000 0.210 97 P C 1.576 178.910 177.300 0.057 0.000 1.191 97 P CA 1.450 64.556 63.100 0.010 0.000 0.917 97 P CB -0.045 31.650 31.700 -0.009 0.000 0.778 98 E N 0.280 120.528 120.200 0.079 0.000 2.233 98 E HA -0.215 4.135 4.350 -0.000 0.000 0.210 98 E C 0.896 177.600 176.600 0.172 0.000 1.046 98 E CA 0.554 57.032 56.400 0.130 0.000 0.844 98 E CB -0.660 29.145 29.700 0.174 0.000 0.741 98 E HN 0.170 nan 8.360 nan 0.000 0.465 99 L N 1.220 122.572 121.223 0.215 0.000 2.499 99 L HA -0.089 4.251 4.340 -0.000 0.000 0.281 99 L C 1.198 178.066 176.870 -0.004 0.000 1.234 99 L CA -0.071 54.874 54.840 0.175 0.000 0.839 99 L CB 0.482 42.696 42.059 0.257 0.000 1.104 99 L HN 0.293 nan 8.230 nan 0.000 0.500 100 L N 4.637 125.741 121.223 -0.198 0.000 2.645 100 L HA 0.077 4.417 4.340 -0.000 0.000 0.234 100 L C 0.596 177.392 176.870 -0.124 0.000 1.165 100 L CA -0.168 54.559 54.840 -0.188 0.000 0.944 100 L CB -0.590 41.270 42.059 -0.333 0.000 1.149 100 L HN 0.507 nan 8.230 nan 0.000 0.446 101 V N -1.131 118.744 119.914 -0.065 0.000 2.737 101 V HA 0.451 4.571 4.120 -0.000 0.000 0.320 101 V C 0.746 176.856 176.094 0.028 0.000 1.174 101 V CA -0.196 62.093 62.300 -0.018 0.000 1.355 101 V CB -0.347 31.474 31.823 -0.003 0.000 1.558 101 V HN 0.749 nan 8.190 nan 0.000 0.618 102 R N 0.026 120.539 120.500 0.021 0.000 2.048 102 R HA 0.179 4.519 4.340 -0.000 0.000 0.038 102 R C 0.911 177.223 176.300 0.020 0.000 0.661 102 R CA 0.416 56.538 56.100 0.037 0.000 2.197 102 R CB -0.913 29.416 30.300 0.049 0.000 0.854 102 R HN 0.597 nan 8.270 nan 0.000 0.552 103 A N 1.228 124.052 122.820 0.007 0.000 2.423 103 A HA 0.581 4.901 4.320 -0.000 0.000 0.246 103 A C 1.255 178.834 177.584 -0.009 0.000 1.278 103 A CA 0.479 52.517 52.037 0.002 0.000 0.903 103 A CB 0.335 19.339 19.000 0.007 0.000 0.997 103 A HN 0.481 nan 8.150 nan 0.000 0.510 104 G N -0.688 108.105 108.800 -0.013 0.000 2.548 104 G HA2 0.472 4.432 3.960 -0.000 0.000 0.221 104 G HA3 0.472 4.432 3.960 -0.000 0.000 0.221 104 G C -0.014 174.881 174.900 -0.008 0.000 1.796 104 G CA 0.319 45.409 45.100 -0.016 0.000 0.889 104 G HN 0.806 nan 8.290 nan 0.000 0.599 105 L N -0.598 120.622 121.223 -0.005 0.000 5.519 105 L HA 0.147 4.487 4.340 -0.000 0.000 0.238 105 L C -0.755 176.112 176.870 -0.005 0.000 1.203 105 L CA -0.287 54.550 54.840 -0.006 0.000 0.939 105 L CB -0.183 41.870 42.059 -0.009 0.000 1.577 105 L HN 0.421 nan 8.230 nan 0.000 0.387 106 L N 3.133 124.354 121.223 -0.003 0.000 5.542 106 L HA 0.097 4.437 4.340 -0.000 0.000 0.566 106 L C 0.408 177.276 176.870 -0.003 0.000 0.655 106 L CA 0.527 55.366 54.840 -0.002 0.000 2.390 106 L CB 0.074 42.139 42.059 0.012 0.000 2.032 106 L HN 0.564 nan 8.230 nan 0.000 0.577 107 K N 0.257 120.660 120.400 0.006 0.000 2.974 107 K HA 0.075 4.395 4.320 -0.000 0.000 0.144 107 K C 1.129 177.756 176.600 0.044 0.000 1.066 107 K CA 0.005 56.297 56.287 0.008 0.000 1.110 107 K CB 0.074 32.709 32.500 0.225 0.000 0.748 107 K HN -0.073 nan 8.250 nan 0.000 0.389 108 K N 1.794 122.204 120.400 0.016 0.000 2.195 108 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 108 K C 0.316 176.945 176.600 0.048 0.000 1.039 108 K CA 2.511 58.812 56.287 0.023 0.000 0.940 108 K CB -0.757 31.744 32.500 0.002 0.000 0.778 108 K HN 0.425 nan 8.250 nan 0.000 0.475 109 G N -0.613 108.213 108.800 0.044 0.000 2.660 109 G HA2 0.526 4.486 3.960 -0.000 0.000 0.305 109 G HA3 0.526 4.486 3.960 -0.000 0.000 0.305 109 G C -0.558 174.438 174.900 0.161 0.000 1.329 109 G CA -0.536 44.612 45.100 0.079 0.000 1.000 109 G HN 0.471 nan 8.290 nan 0.000 0.514 110 Y N 2.234 122.551 120.300 0.028 0.000 3.297 110 Y HA 0.296 4.846 4.550 -0.000 0.000 0.165 110 Y C 0.435 176.358 175.900 0.038 0.000 0.957 110 Y CA -0.436 57.676 58.100 0.021 0.000 1.825 110 Y CB 1.036 39.495 38.460 -0.002 0.000 1.403 110 Y HN 0.628 nan 8.280 nan 0.000 0.297 111 R N 0.819 121.372 120.500 0.088 0.000 3.466 111 R HA 0.271 4.611 4.340 -0.000 0.000 0.262 111 R C -2.682 173.544 176.300 -0.123 0.000 0.997 111 R CA -0.624 55.469 56.100 -0.011 0.000 0.978 111 R CB 0.064 30.119 30.300 -0.408 0.000 1.256 111 R HN 0.187 nan 8.270 nan 0.000 0.536 112 L N 3.009 124.286 121.223 0.092 0.000 2.272 112 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 112 L C 0.078 177.002 176.870 0.091 0.000 1.032 112 L CA -0.980 53.965 54.840 0.174 0.000 0.810 112 L CB 1.240 43.475 42.059 0.295 0.000 1.205 112 L HN 0.520 nan 8.230 nan 0.000 0.422 113 K N 3.340 123.721 120.400 -0.030 0.000 2.138 113 K HA 0.322 4.642 4.320 -0.000 0.000 0.263 113 K C -0.398 176.152 176.600 -0.084 0.000 0.965 113 K CA -0.823 55.435 56.287 -0.047 0.000 0.868 113 K CB 1.686 34.150 32.500 -0.060 0.000 1.083 113 K HN 0.360 nan 8.250 nan 0.000 0.443 114 I N 5.332 125.826 120.570 -0.127 0.000 2.668 114 I HA -0.054 4.116 4.170 -0.000 0.000 0.309 114 I C 0.960 177.031 176.117 -0.076 0.000 1.195 114 I CA 0.001 61.205 61.300 -0.160 0.000 1.919 114 I CB -0.900 36.997 38.000 -0.172 0.000 1.551 114 I HN 0.420 nan 8.210 nan 0.000 0.908 115 L N 4.276 125.461 121.223 -0.064 0.000 2.798 115 L HA 0.165 4.505 4.340 -0.000 0.000 0.254 115 L C 1.649 178.498 176.870 -0.034 0.000 1.176 115 L CA -0.039 54.778 54.840 -0.038 0.000 0.991 115 L CB -1.454 40.586 42.059 -0.031 0.000 1.225 115 L HN 0.615 nan 8.230 nan 0.000 0.420 116 G N 0.280 109.054 108.800 -0.044 0.000 2.497 116 G HA2 0.130 4.090 3.960 -0.000 0.000 0.228 116 G HA3 0.130 4.090 3.960 -0.000 0.000 0.228 116 G C 0.681 175.570 174.900 -0.018 0.000 1.190 116 G CA 0.694 45.775 45.100 -0.033 0.000 0.857 116 G HN 0.500 nan 8.290 nan 0.000 0.526 117 E N 0.638 120.829 120.200 -0.015 0.000 3.016 117 E HA 0.043 4.393 4.350 -0.000 0.000 0.275 117 E C 1.104 177.700 176.600 -0.008 0.000 1.124 117 E CA 0.145 56.539 56.400 -0.009 0.000 1.928 117 E CB -0.641 29.055 29.700 -0.008 0.000 2.292 117 E HN 1.209 nan 8.360 nan 0.000 1.055 118 G N 2.086 110.881 108.800 -0.008 0.000 2.305 118 G HA2 0.254 4.214 3.960 -0.000 0.000 0.243 118 G HA3 0.254 4.214 3.960 -0.000 0.000 0.243 118 G C 0.466 175.360 174.900 -0.010 0.000 1.288 118 G CA 0.996 46.092 45.100 -0.008 0.000 0.901 118 G HN 0.391 nan 8.290 nan 0.000 0.516 119 E N 0.423 120.618 120.200 -0.009 0.000 3.317 119 E HA -0.337 4.013 4.350 -0.000 0.000 0.436 119 E C 1.479 178.074 176.600 -0.009 0.000 1.571 119 E CA 1.854 58.249 56.400 -0.009 0.000 1.219 119 E CB -1.648 28.044 29.700 -0.012 0.000 1.424 119 E HN 1.331 nan 8.360 nan 0.000 0.457 120 A N 1.749 124.562 122.820 -0.012 0.000 2.520 120 A HA 0.178 4.498 4.320 -0.000 0.000 0.235 120 A C 0.689 178.265 177.584 -0.012 0.000 1.065 120 A CA 1.038 53.068 52.037 -0.012 0.000 0.764 120 A CB 0.155 19.144 19.000 -0.018 0.000 1.002 120 A HN 0.323 nan 8.150 nan 0.000 0.502 121 K N 1.561 121.956 120.400 -0.007 0.000 2.792 121 K HA 0.228 4.548 4.320 -0.000 0.000 0.207 121 K C -2.560 174.037 176.600 -0.004 0.000 1.103 121 K CA -0.944 55.340 56.287 -0.006 0.000 1.048 121 K CB 1.457 33.957 32.500 0.001 0.000 0.777 121 K HN 0.670 nan 8.250 nan 0.000 0.468 122 P HA 0.489 nan 4.420 nan 0.000 0.312 122 P C -1.280 175.977 177.300 -0.071 0.000 1.149 122 P CA -0.406 62.690 63.100 -0.007 0.000 0.727 122 P CB 2.389 34.104 31.700 0.025 0.000 1.777 123 L N -0.739 120.449 121.223 -0.059 0.000 3.882 123 L HA 0.170 4.511 4.340 -0.000 0.000 0.266 123 L C -0.850 176.064 176.870 0.074 0.000 1.003 123 L CA -0.401 54.338 54.840 -0.169 0.000 1.166 123 L CB 1.654 43.351 42.059 -0.603 0.000 1.952 123 L HN 0.396 nan 8.230 nan 0.000 0.567 124 K N 2.187 122.645 120.400 0.098 0.000 3.084 124 K HA 0.500 4.820 4.320 -0.000 0.000 0.210 124 K C -0.694 176.003 176.600 0.161 0.000 1.137 124 K CA -0.342 56.050 56.287 0.176 0.000 1.010 124 K CB 1.514 34.071 32.500 0.094 0.000 0.806 124 K HN 0.169 nan 8.250 nan 0.000 0.460 125 V N 1.782 121.823 119.914 0.212 0.000 2.454 125 V HA 0.059 4.179 4.120 -0.000 0.000 0.267 125 V C 0.129 176.380 176.094 0.262 0.000 0.993 125 V CA -1.132 61.274 62.300 0.178 0.000 0.836 125 V CB 1.179 33.090 31.823 0.145 0.000 1.055 125 V HN 0.398 nan 8.190 nan 0.000 0.452 126 V N 4.469 124.509 119.914 0.211 0.000 3.065 126 V HA 0.098 4.218 4.120 -0.000 0.000 0.240 126 V C 0.717 176.915 176.094 0.173 0.000 1.907 126 V CA 2.145 64.525 62.300 0.134 0.000 1.722 126 V CB 0.386 32.220 31.823 0.017 0.000 0.892 126 V HN 1.685 nan 8.190 nan 0.000 0.502 127 A N 2.901 125.743 122.820 0.037 0.000 3.276 127 A HA 0.515 4.835 4.320 -0.000 0.000 0.118 127 A C 0.679 178.003 177.584 -0.434 0.000 1.367 127 A CA 1.456 53.356 52.037 -0.228 0.000 1.698 127 A CB -0.378 18.720 19.000 0.163 0.000 1.577 127 A HN 2.444 nan 8.150 nan 0.000 0.692 128 H N -2.666 116.562 119.070 0.263 0.000 1.795 128 H HA 0.295 4.851 4.556 0.000 0.000 0.115 128 H C 0.648 176.102 175.328 0.211 0.000 1.185 128 H CA 0.342 56.416 56.048 0.042 0.000 0.416 128 H CB -1.142 28.657 29.762 0.062 0.000 0.314 128 H HN 1.459 nan 8.280 nan 0.000 0.207 129 A N 2.051 125.359 122.820 0.813 0.000 3.037 129 A HA 0.501 4.821 4.320 -0.000 0.000 0.272 129 A C -0.833 177.088 177.584 0.562 0.000 1.723 129 A CA -0.216 52.048 52.037 0.377 0.000 1.413 129 A CB -1.682 17.285 19.000 -0.056 0.000 1.112 129 A HN 0.315 nan 8.150 nan 0.000 0.606 130 F N 1.631 121.616 119.950 0.059 0.000 2.427 130 F HA 0.301 4.828 4.527 0.000 0.000 0.348 130 F C 1.085 176.896 175.800 0.018 0.000 1.125 130 F CA -0.892 57.133 58.000 0.041 0.000 0.989 130 F CB 1.741 40.768 39.000 0.045 0.000 1.165 130 F HN 0.483 nan 8.300 nan 0.000 0.442 131 S N 2.172 117.970 115.700 0.163 0.000 2.592 131 S HA 0.090 4.560 4.470 -0.000 0.000 0.256 131 S C 1.025 175.686 174.600 0.102 0.000 1.369 131 S CA -0.653 57.604 58.200 0.095 0.000 0.984 131 S CB 0.936 64.165 63.200 0.048 0.000 0.919 131 S HN 0.720 nan 8.310 nan 0.000 0.576 132 K N 0.659 121.098 120.400 0.064 0.000 2.057 132 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 132 K C 2.522 179.154 176.600 0.053 0.000 1.050 132 K CA 1.232 57.551 56.287 0.054 0.000 0.935 132 K CB -0.542 31.978 32.500 0.033 0.000 0.715 132 K HN 0.560 nan 8.250 nan 0.000 0.439 133 S N 0.808 116.533 115.700 0.042 0.000 2.400 133 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 133 S C 1.943 176.569 174.600 0.045 0.000 1.025 133 S CA 1.140 59.360 58.200 0.033 0.000 0.993 133 S CB -0.258 62.955 63.200 0.021 0.000 0.808 133 S HN 0.369 nan 8.310 nan 0.000 0.478 134 A N 2.327 125.186 122.820 0.066 0.000 1.827 134 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 134 A C 2.015 179.679 177.584 0.132 0.000 1.212 134 A CA 1.742 53.834 52.037 0.091 0.000 0.624 134 A CB -1.296 17.794 19.000 0.150 0.000 0.853 134 A HN 0.489 nan 8.150 nan 0.000 0.450 135 L N 0.199 121.529 121.223 0.178 0.000 2.058 135 L HA -0.320 4.020 4.340 -0.000 0.000 0.226 135 L C 2.331 179.254 176.870 0.087 0.000 1.089 135 L CA 2.525 57.448 54.840 0.138 0.000 0.799 135 L CB -1.953 40.154 42.059 0.081 0.000 0.900 135 L HN 0.591 nan 8.230 nan 0.000 0.442 136 E N -0.538 119.700 120.200 0.063 0.000 2.023 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 136 E C 2.021 178.644 176.600 0.038 0.000 1.003 136 E CA 1.212 57.637 56.400 0.042 0.000 0.809 136 E CB -0.169 29.549 29.700 0.031 0.000 0.755 136 E HN 0.381 nan 8.360 nan 0.000 0.449 137 K N 0.951 121.373 120.400 0.035 0.000 2.362 137 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 137 K C 2.139 178.756 176.600 0.029 0.000 1.046 137 K CA 0.352 56.654 56.287 0.025 0.000 0.952 137 K CB -0.251 32.258 32.500 0.014 0.000 0.753 137 K HN 0.268 nan 8.250 nan 0.000 0.466 138 L N 1.222 122.475 121.223 0.051 0.000 1.988 138 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 138 L C 1.996 178.896 176.870 0.051 0.000 1.071 138 L CA 1.606 56.486 54.840 0.066 0.000 0.744 138 L CB -0.269 41.869 42.059 0.130 0.000 0.893 138 L HN 0.033 nan 8.230 nan 0.000 0.433 139 K N 0.539 120.969 120.400 0.049 0.000 2.015 139 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 139 K C 2.179 178.794 176.600 0.025 0.000 1.052 139 K CA 1.978 58.285 56.287 0.034 0.000 0.937 139 K CB -0.657 31.860 32.500 0.028 0.000 0.719 139 K HN 0.572 nan 8.250 nan 0.000 0.446 140 A N 1.563 124.396 122.820 0.022 0.000 1.849 140 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 140 A C 2.452 180.043 177.584 0.011 0.000 1.202 140 A CA 2.326 54.371 52.037 0.014 0.000 0.629 140 A CB -1.145 17.862 19.000 0.012 0.000 0.834 140 A HN 0.405 nan 8.150 nan 0.000 0.447 141 A N -1.684 121.142 122.820 0.010 0.000 2.070 141 A HA 0.367 4.687 4.320 -0.000 0.000 0.220 141 A C 1.537 179.125 177.584 0.007 0.000 1.159 141 A CA 1.612 53.651 52.037 0.004 0.000 0.656 141 A CB -1.069 17.930 19.000 -0.002 0.000 0.800 141 A HN 2.320 nan 8.150 nan 0.000 0.453 142 G N -2.422 106.386 108.800 0.014 0.000 3.017 142 G HA2 0.517 4.477 3.960 -0.000 0.000 0.680 142 G HA3 0.517 4.477 3.960 -0.000 0.000 0.680 142 G C -0.084 174.829 174.900 0.022 0.000 1.179 142 G CA -0.282 44.828 45.100 0.016 0.000 1.142 142 G HN 1.794 nan 8.290 nan 0.000 0.489 143 G N 0.299 109.119 108.800 0.032 0.000 2.579 143 G HA2 0.747 4.707 3.960 -0.000 0.000 0.292 143 G HA3 0.747 4.707 3.960 -0.000 0.000 0.292 143 G C -1.141 173.791 174.900 0.054 0.000 1.484 143 G CA -0.539 44.588 45.100 0.045 0.000 0.813 143 G HN 0.576 nan 8.290 nan 0.000 0.515 144 E N 1.519 121.756 120.200 0.061 0.000 2.460 144 E HA 0.311 4.661 4.350 -0.000 0.000 0.249 144 E C -2.641 174.000 176.600 0.069 0.000 0.962 144 E CA -1.450 54.981 56.400 0.053 0.000 0.787 144 E CB 3.145 32.864 29.700 0.032 0.000 1.341 144 E HN 0.389 nan 8.360 nan 0.000 0.407 145 P HA 0.431 nan 4.420 nan 0.000 0.283 145 P C -0.536 176.734 177.300 -0.050 0.000 1.278 145 P CA -0.533 62.616 63.100 0.083 0.000 0.834 145 P CB 1.809 33.632 31.700 0.205 0.000 1.150 146 V N -0.119 119.735 119.914 -0.099 0.000 3.181 146 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 146 V C -0.789 175.204 176.094 -0.168 0.000 1.214 146 V CA -0.815 61.415 62.300 -0.116 0.000 1.053 146 V CB 2.478 34.267 31.823 -0.057 0.000 1.069 146 V HN 0.487 nan 8.190 nan 0.000 0.441 147 L N 2.392 123.537 121.223 -0.130 0.000 2.588 147 L HA 0.729 5.069 4.340 -0.000 0.000 0.263 147 L C -1.655 175.176 176.870 -0.065 0.000 0.935 147 L CA 0.043 54.816 54.840 -0.112 0.000 0.891 147 L CB 1.535 43.512 42.059 -0.136 0.000 1.318 147 L HN 0.756 nan 8.230 nan 0.000 0.409 148 L N 2.543 123.739 121.223 -0.044 0.000 2.510 148 L HA 0.602 4.942 4.340 -0.000 0.000 0.252 148 L C 0.255 177.118 176.870 -0.012 0.000 1.091 148 L CA -0.498 54.327 54.840 -0.026 0.000 0.888 148 L CB 2.377 44.422 42.059 -0.023 0.000 1.507 148 L HN 0.601 nan 8.230 nan 0.000 0.407 149 E N -0.170 120.028 120.200 -0.004 0.000 3.863 149 E HA 0.480 4.830 4.350 -0.000 0.000 0.197 149 E C -0.681 175.925 176.600 0.009 0.000 1.299 149 E CA 0.661 57.066 56.400 0.007 0.000 1.522 149 E CB 1.788 31.493 29.700 0.009 0.000 1.732 149 E HN 0.659 nan 8.360 nan 0.000 0.560 150 A N 0.000 122.824 122.820 0.006 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.041 52.037 0.007 0.000 0.836 150 A CB 0.000 19.006 19.000 0.011 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486