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 2hgq_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 0.000 176.871 176.870 0.001 0.000 1.165 6 L CA 0.000 54.841 54.840 0.001 0.000 0.813 6 L CB 0.000 42.060 42.059 0.001 0.000 0.961 7 R N -2.869 117.632 120.500 0.001 0.000 3.643 7 R HA 0.321 4.661 4.340 0.000 0.000 0.069 7 R C -1.658 174.642 176.300 0.001 0.000 0.766 7 R CA 0.448 56.548 56.100 0.001 0.000 2.179 7 R CB -2.029 28.271 30.300 0.001 0.000 1.514 7 R HN 0.008 nan 8.270 nan 0.000 0.455 8 P HA -0.094 nan 4.420 nan 0.000 0.299 8 P C -1.023 176.278 177.300 0.002 0.000 1.424 8 P CA 0.485 63.586 63.100 0.002 0.000 0.741 8 P CB -1.079 30.622 31.700 0.002 0.000 1.382 9 N N 0.158 118.859 118.700 0.002 0.000 2.058 9 N HA -0.125 4.615 4.740 0.000 0.000 0.272 9 N C -2.026 173.485 175.510 0.002 0.000 1.224 9 N CA -0.542 52.509 53.050 0.002 0.000 0.826 9 N CB -1.038 37.450 38.487 0.002 0.000 1.062 9 N HN 0.146 nan 8.380 nan 0.000 0.472 10 P HA -0.039 nan 4.420 nan 0.000 0.259 10 P C 1.039 178.340 177.300 0.002 0.000 1.163 10 P CA 0.388 63.489 63.100 0.002 0.000 0.760 10 P CB 0.221 31.922 31.700 0.002 0.000 0.762 11 G N 3.789 112.590 108.800 0.002 0.000 2.768 11 G HA2 -0.176 3.784 3.960 0.000 0.000 0.181 11 G HA3 -0.176 3.784 3.960 0.000 0.000 0.181 11 G C 1.286 176.187 174.900 0.002 0.000 1.477 11 G CA 1.317 46.419 45.100 0.002 0.000 0.826 11 G HN 0.602 nan 8.290 nan 0.000 0.600 12 A N 0.830 123.651 122.820 0.002 0.000 1.952 12 A HA -0.128 4.192 4.320 0.000 0.000 0.206 12 A C 2.081 179.666 177.584 0.002 0.000 1.213 12 A CA 3.128 55.166 52.037 0.002 0.000 0.690 12 A CB -0.920 18.082 19.000 0.002 0.000 0.854 12 A HN 0.840 nan 8.150 nan 0.000 0.485 13 N N -2.735 115.967 118.700 0.002 0.000 2.503 13 N HA 0.025 4.765 4.740 0.000 0.000 0.210 13 N C 1.159 176.671 175.510 0.002 0.000 1.077 13 N CA 0.390 53.441 53.050 0.002 0.000 0.855 13 N CB -0.006 38.482 38.487 0.002 0.000 1.323 13 N HN 0.402 nan 8.380 nan 0.000 0.452 14 K N 0.764 121.165 120.400 0.002 0.000 2.261 14 K HA -0.355 3.965 4.320 0.000 0.000 0.198 14 K C 0.614 177.216 176.600 0.002 0.000 0.749 14 K CA 2.105 58.393 56.287 0.002 0.000 1.080 14 K CB -1.068 31.433 32.500 0.002 0.000 1.044 14 K HN 0.195 nan 8.250 nan 0.000 0.617 15 R N 2.489 122.990 120.500 0.002 0.000 2.598 15 R HA -0.119 4.221 4.340 0.000 0.000 0.266 15 R C -0.176 176.125 176.300 0.002 0.000 0.977 15 R CA 0.397 56.499 56.100 0.002 0.000 1.097 15 R CB 0.266 30.567 30.300 0.002 0.000 0.911 15 R HN 0.245 nan 8.270 nan 0.000 0.419 16 R N 3.005 123.507 120.500 0.002 0.000 3.568 16 R HA -0.243 4.097 4.340 0.000 0.000 0.179 16 R C -0.154 176.148 176.300 0.003 0.000 0.664 16 R CA 1.376 57.477 56.100 0.003 0.000 0.918 16 R CB 0.075 30.376 30.300 0.003 0.000 1.034 16 R HN 0.779 nan 8.270 nan 0.000 0.320 17 K N 3.409 123.810 120.400 0.003 0.000 2.329 17 K HA 0.177 4.497 4.320 0.000 0.000 0.198 17 K C 0.939 177.541 176.600 0.003 0.000 1.085 17 K CA 0.537 56.826 56.287 0.003 0.000 0.961 17 K CB 0.476 32.977 32.500 0.003 0.000 0.971 17 K HN 0.444 nan 8.250 nan 0.000 0.502 18 R N 0.792 121.294 120.500 0.003 0.000 2.615 18 R HA 0.148 4.488 4.340 0.000 0.000 0.448 18 R C -0.269 176.033 176.300 0.004 0.000 1.009 18 R CA 0.191 56.293 56.100 0.004 0.000 1.111 18 R CB 1.285 31.587 30.300 0.004 0.000 1.461 18 R HN 0.106 nan 8.270 nan 0.000 0.587 19 V N -0.812 119.105 119.914 0.004 0.000 2.588 19 V HA 0.314 4.434 4.120 0.000 0.000 0.329 19 V C 0.721 176.817 176.094 0.004 0.000 1.688 19 V CA -0.222 62.080 62.300 0.004 0.000 1.686 19 V CB -0.696 31.129 31.823 0.003 0.000 1.383 19 V HN 0.183 nan 8.190 nan 0.000 0.492 20 G N 2.560 111.362 108.800 0.004 0.000 2.255 20 G HA2 0.169 4.129 3.960 0.000 0.000 0.267 20 G HA3 0.169 4.129 3.960 0.000 0.000 0.267 20 G C 0.362 175.266 174.900 0.005 0.000 1.177 20 G CA -0.465 44.638 45.100 0.005 0.000 1.027 20 G HN 0.701 nan 8.290 nan 0.000 0.437 21 R N 2.463 122.966 120.500 0.005 0.000 2.441 21 R HA 0.476 4.816 4.340 0.000 0.000 0.284 21 R C 1.214 177.518 176.300 0.007 0.000 1.070 21 R CA 0.431 56.534 56.100 0.005 0.000 1.047 21 R CB 0.842 31.145 30.300 0.004 0.000 1.016 21 R HN 0.895 nan 8.270 nan 0.000 0.477 22 G N 3.512 112.316 108.800 0.007 0.000 2.574 22 G HA2 -0.297 3.663 3.960 0.000 0.000 0.282 22 G HA3 -0.297 3.663 3.960 0.000 0.000 0.282 22 G C -1.774 173.132 174.900 0.011 0.000 1.257 22 G CA -0.001 45.104 45.100 0.009 0.000 0.956 22 G HN 0.567 nan 8.290 nan 0.000 0.560 23 P HA 0.463 nan 4.420 nan 0.000 0.280 23 P C 0.263 177.579 177.300 0.026 0.000 1.204 23 P CA 1.308 64.419 63.100 0.019 0.000 0.908 23 P CB 1.527 33.238 31.700 0.019 0.000 1.326 24 G N -0.346 108.476 108.800 0.035 0.000 2.503 24 G HA2 0.329 4.289 3.960 0.000 0.000 0.305 24 G HA3 0.329 4.289 3.960 0.000 0.000 0.305 24 G C 0.540 175.465 174.900 0.042 0.000 1.575 24 G CA 0.220 45.346 45.100 0.042 0.000 0.890 24 G HN -0.081 nan 8.290 nan 0.000 0.612 25 S N 1.278 116.996 115.700 0.030 0.000 2.452 25 S HA -0.205 4.266 4.470 0.000 0.000 0.253 25 S C 2.485 177.094 174.600 0.016 0.000 1.061 25 S CA 2.525 60.736 58.200 0.019 0.000 1.273 25 S CB -1.174 62.035 63.200 0.016 0.000 1.191 25 S HN 1.811 nan 8.310 nan 0.000 0.430 26 G N 3.246 112.058 108.800 0.021 0.000 2.808 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.211 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.211 26 G C 0.992 175.881 174.900 -0.018 0.000 1.364 26 G CA 1.028 46.118 45.100 -0.016 0.000 0.824 26 G HN 0.611 nan 8.290 nan 0.000 0.630 27 H N 0.628 119.696 119.070 -0.003 0.000 1.657 27 H HA 0.398 4.954 4.556 -0.000 0.000 0.298 27 H C 0.946 176.271 175.328 -0.005 0.000 1.966 27 H CA 1.362 57.407 56.048 -0.004 0.000 1.328 27 H CB -0.482 29.277 29.762 -0.004 0.000 1.699 27 H HN 0.723 nan 8.280 nan 0.000 0.477 28 G N -0.982 107.921 108.800 0.171 0.000 2.301 28 G HA2 0.256 4.216 3.960 0.000 0.000 0.290 28 G HA3 0.256 4.216 3.960 0.000 0.000 0.290 28 G C -0.735 174.193 174.900 0.047 0.000 1.669 28 G CA 0.035 45.180 45.100 0.075 0.000 0.945 28 G HN 0.549 nan 8.290 nan 0.000 0.710 29 K N -0.448 119.964 120.400 0.019 0.000 1.602 29 K HA 0.204 4.524 4.320 0.000 0.000 0.104 29 K C 1.213 177.808 176.600 -0.008 0.000 2.223 29 K CA 1.547 57.836 56.287 0.003 0.000 1.027 29 K CB -0.895 31.601 32.500 -0.006 0.000 2.408 29 K HN 2.407 nan 8.250 nan 0.000 0.369 30 T N -2.567 111.983 114.554 -0.007 0.000 11.472 30 T HA -0.293 4.057 4.350 0.000 0.000 0.387 30 T C 0.907 175.599 174.700 -0.013 0.000 1.670 30 T CA 2.367 64.462 62.100 -0.008 0.000 2.698 30 T CB -1.825 67.040 68.868 -0.006 0.000 2.581 30 T HN 1.341 nan 8.240 nan 0.000 0.809 31 A N 0.456 123.262 122.820 -0.024 0.000 4.258 31 A HA 0.805 5.125 4.320 0.000 0.000 0.158 31 A C 1.301 178.857 177.584 -0.045 0.000 0.780 31 A CA 0.968 52.990 52.037 -0.026 0.000 1.200 31 A CB -0.149 18.839 19.000 -0.019 0.000 2.104 31 A HN 1.495 nan 8.150 nan 0.000 0.922 32 T N -0.352 114.158 114.554 -0.073 0.000 5.220 32 T HA 0.464 4.814 4.350 0.000 0.000 0.259 32 T C 0.639 175.216 174.700 -0.204 0.000 0.811 32 T CA 0.844 62.870 62.100 -0.123 0.000 1.845 32 T CB -0.390 68.389 68.868 -0.148 0.000 1.646 32 T HN 0.947 nan 8.240 nan 0.000 0.298 33 R N -0.921 119.320 120.500 -0.431 0.000 2.912 33 R HA 0.716 5.056 4.340 0.000 0.000 0.262 33 R C 1.700 177.738 176.300 -0.438 0.000 1.057 33 R CA -0.569 55.330 56.100 -0.335 0.000 0.981 33 R CB 0.306 30.499 30.300 -0.178 0.000 1.201 33 R HN 0.521 nan 8.270 nan 0.000 0.484 34 G N 0.900 109.582 108.800 -0.197 0.000 2.857 34 G HA2 -0.459 3.501 3.960 0.000 0.000 0.226 34 G HA3 -0.459 3.501 3.960 0.000 0.000 0.226 34 G C 1.160 176.013 174.900 -0.080 0.000 1.100 34 G CA 2.061 47.094 45.100 -0.111 0.000 0.744 34 G HN 1.014 nan 8.290 nan 0.000 0.642 35 H N -0.820 118.250 119.070 0.001 0.000 2.520 35 H HA 0.052 4.608 4.556 0.000 0.000 0.295 35 H C 0.785 176.115 175.328 0.002 0.000 1.096 35 H CA 1.403 57.452 56.048 0.002 0.000 1.249 35 H CB 0.062 29.825 29.762 0.001 0.000 1.365 35 H HN 0.217 nan 8.280 nan 0.000 0.556 36 K N 1.426 121.821 120.400 -0.008 0.000 3.163 36 K HA 0.330 4.650 4.320 0.000 0.000 0.186 36 K C 0.730 177.322 176.600 -0.015 0.000 1.111 36 K CA 0.227 56.534 56.287 0.033 0.000 0.918 36 K CB 0.788 33.326 32.500 0.063 0.000 1.059 36 K HN 0.448 nan 8.250 nan 0.000 0.558 37 G N 0.524 109.319 108.800 -0.009 0.000 2.597 37 G HA2 -0.139 3.821 3.960 0.000 0.000 0.194 37 G HA3 -0.139 3.821 3.960 0.000 0.000 0.194 37 G C 0.831 175.730 174.900 -0.003 0.000 1.625 37 G CA 0.269 45.361 45.100 -0.012 0.000 1.050 37 G HN 0.406 nan 8.290 nan 0.000 0.531 38 Q N -0.819 118.981 119.800 0.000 0.000 1.994 38 Q HA 0.081 4.421 4.340 0.000 0.000 0.197 38 Q C 1.857 177.861 176.000 0.007 0.000 0.981 38 Q CA 0.341 56.146 55.803 0.003 0.000 0.838 38 Q CB -0.057 28.682 28.738 0.001 0.000 0.904 38 Q HN 0.349 nan 8.270 nan 0.000 0.460 39 K N 1.316 121.720 120.400 0.007 0.000 2.795 39 K HA -0.032 4.288 4.320 0.000 0.000 0.223 39 K C 0.824 177.432 176.600 0.013 0.000 0.965 39 K CA 0.406 56.698 56.287 0.009 0.000 1.092 39 K CB -0.217 32.288 32.500 0.008 0.000 0.900 39 K HN 0.099 nan 8.250 nan 0.000 0.483 40 S N 0.809 116.518 115.700 0.014 0.000 2.618 40 S HA 0.070 4.540 4.470 0.000 0.000 0.242 40 S C 0.373 174.988 174.600 0.025 0.000 0.972 40 S CA -0.661 57.552 58.200 0.022 0.000 1.004 40 S CB 0.160 63.373 63.200 0.022 0.000 0.778 40 S HN 0.142 nan 8.310 nan 0.000 0.459 41 R N 2.632 123.143 120.500 0.019 0.000 3.641 41 R HA 0.228 4.568 4.340 0.000 0.000 0.189 41 R C 0.510 176.823 176.300 0.022 0.000 1.706 41 R CA 0.006 56.117 56.100 0.019 0.000 1.311 41 R CB -0.783 29.526 30.300 0.014 0.000 1.330 41 R HN 0.419 nan 8.270 nan 0.000 0.727 42 S N 0.468 116.185 115.700 0.029 0.000 3.184 42 S HA -0.074 4.396 4.470 0.000 0.000 0.264 42 S C 1.185 175.799 174.600 0.023 0.000 1.503 42 S CA 0.312 58.530 58.200 0.030 0.000 1.116 42 S CB -0.046 63.180 63.200 0.043 0.000 0.793 42 S HN 0.676 nan 8.310 nan 0.000 0.469 43 G N 0.810 109.623 108.800 0.021 0.000 2.576 43 G HA2 0.360 4.320 3.960 0.000 0.000 0.291 43 G HA3 0.360 4.320 3.960 0.000 0.000 0.291 43 G C 0.889 175.800 174.900 0.018 0.000 0.782 43 G CA 0.044 45.156 45.100 0.019 0.000 1.886 43 G HN 0.766 nan 8.290 nan 0.000 0.493 44 G N 2.146 110.957 108.800 0.018 0.000 2.041 44 G HA2 -0.223 3.737 3.960 0.000 0.000 0.187 44 G HA3 -0.223 3.737 3.960 0.000 0.000 0.187 44 G C 1.521 176.431 174.900 0.016 0.000 1.497 44 G CA 0.701 45.810 45.100 0.016 0.000 1.012 44 G HN 0.585 nan 8.290 nan 0.000 0.383 45 L N -0.162 121.070 121.223 0.015 0.000 1.963 45 L HA 0.001 4.341 4.340 0.000 0.000 0.220 45 L C 0.486 177.367 176.870 0.018 0.000 1.076 45 L CA 2.488 57.337 54.840 0.015 0.000 0.772 45 L CB -0.194 41.872 42.059 0.013 0.000 0.892 45 L HN 0.653 nan 8.230 nan 0.000 0.435 46 K N -2.030 118.384 120.400 0.024 0.000 2.587 46 K HA 0.311 4.631 4.320 0.000 0.000 0.256 46 K C -0.716 175.915 176.600 0.053 0.000 0.974 46 K CA -0.413 55.894 56.287 0.033 0.000 0.855 46 K CB 0.957 33.477 32.500 0.032 0.000 1.292 46 K HN -0.032 nan 8.250 nan 0.000 0.444 47 D N 2.213 122.649 120.400 0.060 0.000 1.992 47 D HA 0.152 4.792 4.640 0.000 0.000 0.280 47 D C -1.083 175.320 176.300 0.172 0.000 1.060 47 D CA -0.021 54.042 54.000 0.105 0.000 0.877 47 D CB -0.188 40.657 40.800 0.075 0.000 1.010 47 D HN 0.463 nan 8.370 nan 0.000 0.385 48 P HA -0.178 nan 4.420 nan 0.000 0.219 48 P C 0.785 178.177 177.300 0.153 0.000 1.149 48 P CA 1.463 64.620 63.100 0.094 0.000 0.835 48 P CB 0.087 31.727 31.700 -0.101 0.000 0.778 49 R N -1.079 119.479 120.500 0.097 0.000 2.091 49 R HA -0.136 4.204 4.340 0.000 0.000 0.238 49 R C 2.335 178.694 176.300 0.098 0.000 1.136 49 R CA 1.417 57.562 56.100 0.076 0.000 0.959 49 R CB -0.821 29.506 30.300 0.046 0.000 0.856 49 R HN 0.041 nan 8.270 nan 0.000 0.437 50 R N -0.352 120.214 120.500 0.110 0.000 2.081 50 R HA -0.074 4.266 4.340 0.000 0.000 0.235 50 R C 1.719 178.063 176.300 0.074 0.000 1.131 50 R CA 1.472 57.612 56.100 0.067 0.000 0.960 50 R CB -0.743 29.580 30.300 0.039 0.000 0.856 50 R HN 0.148 nan 8.270 nan 0.000 0.436 51 F N 1.686 121.633 119.950 -0.004 0.000 2.043 51 F HA -0.307 4.220 4.527 0.000 0.000 0.297 51 F C 2.391 178.189 175.800 -0.004 0.000 1.118 51 F CA 2.214 60.211 58.000 -0.004 0.000 1.202 51 F CB -0.489 38.508 39.000 -0.005 0.000 0.965 51 F HN 0.117 nan 8.300 nan 0.000 0.482 52 E N 0.229 120.549 120.200 0.199 0.000 2.026 52 E HA -0.261 4.089 4.350 0.000 0.000 0.206 52 E C 2.585 179.220 176.600 0.059 0.000 1.028 52 E CA 1.376 57.838 56.400 0.103 0.000 0.845 52 E CB -1.750 27.992 29.700 0.071 0.000 0.772 52 E HN 0.442 nan 8.360 nan 0.000 0.462 53 G N 1.341 110.168 108.800 0.045 0.000 2.740 53 G HA2 -0.366 3.594 3.960 0.000 0.000 0.224 53 G HA3 -0.366 3.594 3.960 0.000 0.000 0.224 53 G C 1.730 176.632 174.900 0.003 0.000 1.156 53 G CA 2.221 47.332 45.100 0.018 0.000 0.766 53 G HN 0.492 nan 8.290 nan 0.000 0.623 54 G N 0.109 108.901 108.800 -0.012 0.000 2.396 54 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 54 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 54 G C 1.183 176.080 174.900 -0.005 0.000 1.166 54 G CA 0.117 45.202 45.100 -0.026 0.000 0.793 54 G HN 0.454 nan 8.290 nan 0.000 0.533 55 R N 1.033 121.543 120.500 0.017 0.000 4.227 55 R HA 0.043 4.383 4.340 0.000 0.000 0.139 55 R C -0.356 175.958 176.300 0.024 0.000 0.878 55 R CA 0.750 56.871 56.100 0.036 0.000 0.934 55 R CB -1.240 29.099 30.300 0.064 0.000 1.182 55 R HN 0.231 nan 8.270 nan 0.000 0.458 56 S N -1.769 113.938 115.700 0.013 0.000 2.862 56 S HA -0.021 4.449 4.470 0.000 0.000 0.291 56 S C 0.799 175.401 174.600 0.004 0.000 0.772 56 S CA -0.426 57.780 58.200 0.010 0.000 0.762 56 S CB 0.625 63.832 63.200 0.011 0.000 0.963 56 S HN 0.375 nan 8.310 nan 0.000 0.537 57 T N 3.310 117.866 114.554 0.003 0.000 2.413 57 T HA 0.126 4.476 4.350 0.000 0.000 0.244 57 T C 0.431 175.130 174.700 -0.001 0.000 1.300 57 T CA 1.917 64.018 62.100 0.000 0.000 1.251 57 T CB -0.610 68.258 68.868 0.001 0.000 0.865 57 T HN 1.318 nan 8.240 nan 0.000 0.395 58 T N -0.463 114.092 114.554 0.001 0.000 3.053 58 T HA 0.191 4.541 4.350 0.000 0.000 0.318 58 T C -0.996 173.705 174.700 0.001 0.000 1.714 58 T CA -0.139 61.961 62.100 0.000 0.000 0.996 58 T CB -0.349 68.518 68.868 -0.001 0.000 2.049 58 T HN 0.452 nan 8.240 nan 0.000 0.543 59 L N -1.435 119.789 121.223 0.001 0.000 3.360 59 L HA 0.566 4.906 4.340 0.000 0.000 0.303 59 L C 0.148 177.019 176.870 0.002 0.000 1.218 59 L CA -0.090 54.751 54.840 0.001 0.000 1.059 59 L CB 0.164 42.225 42.059 0.002 0.000 1.468 59 L HN 0.663 nan 8.230 nan 0.000 0.614 60 M N 0.880 120.480 119.600 0.001 0.000 2.036 60 M HA 0.581 5.061 4.480 0.000 0.000 0.337 60 M C -0.893 175.407 176.300 0.001 0.000 1.012 60 M CA -0.158 55.143 55.300 0.002 0.000 0.962 60 M CB 0.477 33.078 32.600 0.002 0.000 1.423 60 M HN 0.194 nan 8.290 nan 0.000 0.405 61 R N 3.511 124.012 120.500 0.001 0.000 2.393 61 R HA 0.704 5.044 4.340 0.000 0.000 0.315 61 R C -1.164 175.136 176.300 0.001 0.000 0.952 61 R CA -0.830 55.270 56.100 0.000 0.000 0.842 61 R CB 1.560 31.860 30.300 -0.000 0.000 1.163 61 R HN 0.572 nan 8.270 nan 0.000 0.450 62 L N 4.867 126.090 121.223 0.000 0.000 2.504 62 L HA 0.278 4.618 4.340 0.000 0.000 0.249 62 L C -1.459 175.411 176.870 -0.000 0.000 1.120 62 L CA -1.400 53.441 54.840 0.001 0.000 0.997 62 L CB 0.177 42.237 42.059 0.001 0.000 1.349 62 L HN 0.470 nan 8.230 nan 0.000 0.439 63 P HA -0.060 nan 4.420 nan 0.000 0.272 63 P C -0.305 176.995 177.300 -0.001 0.000 1.239 63 P CA -0.570 62.529 63.100 -0.001 0.000 0.807 63 P CB 0.417 32.117 31.700 0.000 0.000 0.951 64 K N 0.846 121.245 120.400 -0.001 0.000 1.882 64 K HA -0.023 4.297 4.320 0.000 0.000 0.205 64 K C 0.256 176.855 176.600 -0.001 0.000 1.100 64 K CA 0.574 56.860 56.287 -0.002 0.000 1.350 64 K CB -1.304 31.195 32.500 -0.002 0.000 0.997 64 K HN 0.522 nan 8.250 nan 0.000 0.251 65 R N -1.120 119.380 120.500 -0.001 0.000 2.835 65 R HA 0.733 5.073 4.340 0.000 0.000 0.271 65 R C -0.451 175.848 176.300 -0.002 0.000 1.013 65 R CA -0.756 55.343 56.100 -0.001 0.000 0.876 65 R CB 0.301 30.601 30.300 0.001 0.000 1.348 65 R HN 0.292 nan 8.270 nan 0.000 0.453 66 G N -0.538 108.261 108.800 -0.002 0.000 4.377 66 G HA2 0.466 4.426 3.960 0.000 0.000 0.251 66 G HA3 0.466 4.426 3.960 0.000 0.000 0.251 66 G C -1.397 173.501 174.900 -0.003 0.000 2.912 66 G CA 0.025 45.123 45.100 -0.003 0.000 0.606 66 G HN 0.576 nan 8.290 nan 0.000 0.282 67 M N 0.559 120.159 119.600 -0.000 0.000 2.732 67 M HA 0.381 4.861 4.480 0.000 0.000 0.120 67 M C -1.587 174.718 176.300 0.008 0.000 0.904 67 M CA -0.611 54.691 55.300 0.002 0.000 0.672 67 M CB 0.431 33.033 32.600 0.003 0.000 3.104 67 M HN 0.220 nan 8.290 nan 0.000 0.307 68 Q N 0.904 120.711 119.800 0.011 0.000 2.215 68 Q HA 0.887 5.227 4.340 0.000 0.000 0.256 68 Q C 0.880 176.901 176.000 0.036 0.000 0.972 68 Q CA 0.400 56.216 55.803 0.022 0.000 0.889 68 Q CB 1.720 30.472 28.738 0.024 0.000 1.281 68 Q HN 0.807 nan 8.270 nan 0.000 0.456 69 G N 0.261 109.089 108.800 0.046 0.000 2.935 69 G HA2 0.350 4.310 3.960 0.000 0.000 0.157 69 G HA3 0.350 4.310 3.960 0.000 0.000 0.157 69 G C -0.834 174.133 174.900 0.111 0.000 1.712 69 G CA 0.048 45.185 45.100 0.061 0.000 1.071 69 G HN 0.614 nan 8.290 nan 0.000 0.539 70 Q N -3.229 116.635 119.800 0.106 0.000 2.791 70 Q HA 0.440 4.780 4.340 0.000 0.000 0.280 70 Q C -1.907 174.099 176.000 0.011 0.000 0.928 70 Q CA -0.845 55.050 55.803 0.154 0.000 0.819 70 Q CB 1.720 30.640 28.738 0.304 0.000 1.552 70 Q HN 0.687 nan 8.270 nan 0.000 0.410 71 V N -0.871 118.970 119.914 -0.121 0.000 5.434 71 V HA 0.145 4.265 4.120 0.000 0.000 0.777 71 V C -2.494 173.366 176.094 -0.391 0.000 2.226 71 V CA -0.704 61.483 62.300 -0.190 0.000 3.896 71 V CB 0.729 32.499 31.823 -0.088 0.000 0.558 71 V HN 0.723 nan 8.190 nan 0.000 0.620 72 P HA -0.173 nan 4.420 nan 0.000 0.044 72 P C 1.174 178.148 177.300 -0.543 0.000 0.521 72 P CA 1.502 63.726 63.100 -1.460 0.000 1.057 72 P CB -0.407 30.587 31.700 -1.177 0.000 1.807 73 G N 1.877 110.526 108.800 -0.251 0.000 3.284 73 G HA2 0.046 4.006 3.960 0.000 0.000 0.251 73 G HA3 0.046 4.006 3.960 0.000 0.000 0.251 73 G C 0.100 174.983 174.900 -0.029 0.000 0.913 73 G CA -0.237 44.804 45.100 -0.097 0.000 1.947 73 G HN 0.385 nan 8.290 nan 0.000 0.635 74 E N 1.995 122.165 120.200 -0.050 0.000 2.052 74 E HA 0.177 4.527 4.350 0.000 0.000 0.283 74 E C 0.852 177.437 176.600 -0.024 0.000 1.071 74 E CA -0.923 55.475 56.400 -0.003 0.000 0.851 74 E CB 0.187 29.901 29.700 0.024 0.000 1.066 74 E HN 0.162 nan 8.360 nan 0.000 0.396 75 I N 4.236 124.799 120.570 -0.012 0.000 2.792 75 I HA 0.019 4.189 4.170 0.000 0.000 0.284 75 I C 0.359 176.468 176.117 -0.014 0.000 1.166 75 I CA 0.562 61.853 61.300 -0.016 0.000 1.375 75 I CB -0.977 37.014 38.000 -0.014 0.000 1.421 75 I HN 0.528 nan 8.210 nan 0.000 0.544 76 K N 7.102 127.496 120.400 -0.009 0.000 2.267 76 K HA 0.624 4.944 4.320 0.000 0.000 0.246 76 K C -0.681 175.912 176.600 -0.011 0.000 0.954 76 K CA -0.943 55.346 56.287 0.004 0.000 0.824 76 K CB 2.095 34.620 32.500 0.041 0.000 1.167 76 K HN 0.570 nan 8.250 nan 0.000 0.431 77 R N 4.028 124.525 120.500 -0.005 0.000 2.388 77 R HA 0.302 4.642 4.340 0.000 0.000 0.314 77 R C -1.958 174.336 176.300 -0.010 0.000 0.959 77 R CA -2.182 53.914 56.100 -0.007 0.000 0.851 77 R CB 1.227 31.529 30.300 0.003 0.000 1.168 77 R HN 0.491 nan 8.270 nan 0.000 0.472 78 P HA -0.194 nan 4.420 nan 0.000 0.223 78 P C 0.637 177.906 177.300 -0.053 0.000 1.144 78 P CA 0.940 63.993 63.100 -0.079 0.000 0.783 78 P CB 0.359 32.002 31.700 -0.095 0.000 0.771 79 R N -0.515 119.976 120.500 -0.015 0.000 2.057 79 R HA -0.150 4.190 4.340 0.000 0.000 0.229 79 R C 2.494 178.818 176.300 0.041 0.000 1.136 79 R CA 1.260 57.362 56.100 0.003 0.000 0.952 79 R CB -1.755 28.554 30.300 0.015 0.000 0.848 79 R HN 0.018 nan 8.270 nan 0.000 0.430 80 Y N 1.607 121.864 120.300 -0.071 0.000 2.128 80 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 80 Y C 1.936 177.771 175.900 -0.109 0.000 1.154 80 Y CA 2.155 60.212 58.100 -0.070 0.000 1.149 80 Y CB -0.392 38.033 38.460 -0.058 0.000 0.976 80 Y HN 0.232 nan 8.280 nan 0.000 0.505 81 Q N -0.543 119.242 119.800 -0.024 0.000 1.906 81 Q HA -0.283 4.057 4.340 0.000 0.000 0.221 81 Q C 2.456 178.313 176.000 -0.239 0.000 1.021 81 Q CA 1.923 57.594 55.803 -0.220 0.000 0.880 81 Q CB -1.146 27.462 28.738 -0.216 0.000 0.966 81 Q HN 0.620 nan 8.270 nan 0.000 0.418 82 G N 0.454 109.157 108.800 -0.161 0.000 2.421 82 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 82 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 82 G C 1.623 176.452 174.900 -0.119 0.000 1.143 82 G CA 1.083 46.104 45.100 -0.132 0.000 0.784 82 G HN 0.346 nan 8.290 nan 0.000 0.541 83 V N -1.213 118.636 119.914 -0.108 0.000 2.287 83 V HA -0.013 4.107 4.120 0.000 0.000 0.248 83 V C 1.093 177.109 176.094 -0.130 0.000 1.053 83 V CA 2.195 64.440 62.300 -0.091 0.000 1.027 83 V CB -0.495 31.294 31.823 -0.057 0.000 0.646 83 V HN 0.417 nan 8.190 nan 0.000 0.447 84 N N -0.761 117.809 118.700 -0.217 0.000 2.898 84 N HA 0.381 5.121 4.740 0.000 0.000 0.203 84 N C -1.233 174.081 175.510 -0.327 0.000 1.276 84 N CA -0.155 52.758 53.050 -0.229 0.000 1.743 84 N CB 0.534 38.922 38.487 -0.166 0.000 1.505 84 N HN 0.330 nan 8.380 nan 0.000 0.636 85 L N 0.065 121.065 121.223 -0.371 0.000 2.460 85 L HA 0.363 4.703 4.340 0.000 0.000 0.275 85 L C -0.499 176.180 176.870 -0.318 0.000 1.448 85 L CA -0.195 54.434 54.840 -0.352 0.000 0.679 85 L CB 0.398 42.087 42.059 -0.616 0.000 0.945 85 L HN -0.003 nan 8.230 nan 0.000 0.517 86 K N -0.060 120.200 120.400 -0.234 0.000 1.740 86 K HA 0.623 4.943 4.320 0.000 0.000 0.273 86 K C -0.837 175.737 176.600 -0.045 0.000 0.796 86 K CA -0.611 55.506 56.287 -0.283 0.000 0.535 86 K CB 0.857 33.118 32.500 -0.399 0.000 2.513 86 K HN -0.042 nan 8.250 nan 0.000 0.873 87 D N 0.139 120.516 120.400 -0.038 0.000 4.301 87 D HA 0.079 4.719 4.640 0.000 0.000 0.244 87 D C -0.548 175.767 176.300 0.025 0.000 1.450 87 D CA -0.081 53.947 54.000 0.047 0.000 0.805 87 D CB -0.366 40.533 40.800 0.164 0.000 1.354 87 D HN 0.449 nan 8.370 nan 0.000 0.861 88 L N 0.193 121.402 121.223 -0.024 0.000 5.342 88 L HA -0.249 4.091 4.340 0.000 0.000 0.612 88 L C 0.873 177.745 176.870 0.003 0.000 0.891 88 L CA 1.905 56.730 54.840 -0.024 0.000 0.830 88 L CB -0.406 41.636 42.059 -0.027 0.000 1.896 88 L HN 0.504 nan 8.230 nan 0.000 0.822 89 A N -1.119 121.719 122.820 0.030 0.000 1.602 89 A HA 0.267 4.587 4.320 0.000 0.000 0.198 89 A C 0.787 178.415 177.584 0.074 0.000 1.957 89 A CA 0.193 52.257 52.037 0.045 0.000 1.550 89 A CB 0.234 19.257 19.000 0.037 0.000 1.537 89 A HN 0.301 nan 8.150 nan 0.000 0.312 90 R N -0.916 119.643 120.500 0.099 0.000 2.518 90 R HA 0.609 4.949 4.340 0.000 0.000 0.296 90 R C -1.000 175.425 176.300 0.209 0.000 1.080 90 R CA -0.403 55.770 56.100 0.123 0.000 0.922 90 R CB 0.915 31.261 30.300 0.076 0.000 1.184 90 R HN 0.273 nan 8.270 nan 0.000 0.445 91 F N 2.032 121.992 119.950 0.018 0.000 2.455 91 F HA 0.345 4.872 4.527 -0.000 0.000 0.278 91 F C -0.334 175.481 175.800 0.025 0.000 0.887 91 F CA 0.581 58.593 58.000 0.020 0.000 1.104 91 F CB 0.656 39.668 39.000 0.021 0.000 0.949 91 F HN 0.538 nan 8.300 nan 0.000 0.750 92 E N -0.070 120.235 120.200 0.176 0.000 8.039 92 E HA -0.190 4.160 4.350 0.000 0.000 0.466 92 E C 1.052 177.675 176.600 0.038 0.000 0.756 92 E CA 0.820 57.255 56.400 0.058 0.000 1.317 92 E CB -1.157 28.536 29.700 -0.012 0.000 0.985 92 E HN 0.524 nan 8.360 nan 0.000 0.302 93 G N 2.029 110.865 108.800 0.060 0.000 2.574 93 G HA2 -0.415 3.545 3.960 0.000 0.000 0.220 93 G HA3 -0.415 3.545 3.960 0.000 0.000 0.220 93 G C 1.207 176.121 174.900 0.023 0.000 1.173 93 G CA 1.438 46.609 45.100 0.119 0.000 0.772 93 G HN 0.605 nan 8.290 nan 0.000 0.585 94 E N 0.451 120.637 120.200 -0.024 0.000 2.086 94 E HA -0.156 4.194 4.350 0.000 0.000 0.205 94 E C 2.704 179.208 176.600 -0.158 0.000 1.027 94 E CA 1.574 57.934 56.400 -0.066 0.000 0.830 94 E CB -0.656 29.005 29.700 -0.065 0.000 0.751 94 E HN 0.278 nan 8.360 nan 0.000 0.456 95 V N 1.129 120.855 119.914 -0.314 0.000 3.217 95 V HA -0.137 3.983 4.120 0.000 0.000 0.264 95 V C 2.152 177.776 176.094 -0.783 0.000 1.135 95 V CA 1.681 63.607 62.300 -0.623 0.000 1.142 95 V CB -1.071 30.187 31.823 -0.940 0.000 0.754 95 V HN 0.415 nan 8.190 nan 0.000 0.484 96 T N -1.466 112.866 114.554 -0.369 0.000 3.427 96 T HA 0.011 4.361 4.350 0.000 0.000 0.256 96 T C -0.401 174.361 174.700 0.104 0.000 1.172 96 T CA -0.072 62.079 62.100 0.086 0.000 1.018 96 T CB -0.716 68.338 68.868 0.310 0.000 0.981 96 T HN 0.466 nan 8.240 nan 0.000 0.555 97 P HA -0.243 nan 4.420 nan 0.000 0.210 97 P C 1.499 178.859 177.300 0.100 0.000 1.185 97 P CA 1.687 64.816 63.100 0.047 0.000 0.924 97 P CB -0.067 31.640 31.700 0.011 0.000 0.786 98 E N 0.094 120.366 120.200 0.120 0.000 2.169 98 E HA -0.198 4.152 4.350 0.000 0.000 0.202 98 E C 0.977 177.713 176.600 0.227 0.000 1.016 98 E CA 0.303 56.802 56.400 0.166 0.000 0.817 98 E CB -0.656 29.162 29.700 0.197 0.000 0.736 98 E HN 0.134 nan 8.360 nan 0.000 0.462 99 L N 1.902 123.304 121.223 0.298 0.000 2.615 99 L HA -0.112 4.228 4.340 0.000 0.000 0.284 99 L C 0.855 177.789 176.870 0.106 0.000 1.237 99 L CA -0.040 54.985 54.840 0.307 0.000 0.905 99 L CB 0.433 42.716 42.059 0.373 0.000 1.149 99 L HN 0.357 nan 8.230 nan 0.000 0.499 100 L N 6.263 127.437 121.223 -0.081 0.000 2.713 100 L HA 0.011 4.351 4.340 0.000 0.000 0.245 100 L C 0.856 177.659 176.870 -0.110 0.000 1.169 100 L CA -0.079 54.659 54.840 -0.170 0.000 0.962 100 L CB -0.698 41.114 42.059 -0.413 0.000 1.161 100 L HN 0.600 nan 8.230 nan 0.000 0.427 101 V N -1.646 118.254 119.914 -0.023 0.000 2.843 101 V HA 0.368 4.488 4.120 0.000 0.000 0.366 101 V C 0.863 176.986 176.094 0.048 0.000 1.283 101 V CA -0.247 62.057 62.300 0.007 0.000 1.303 101 V CB -0.304 31.535 31.823 0.028 0.000 1.418 101 V HN 0.725 nan 8.190 nan 0.000 0.598 102 R N -0.476 120.048 120.500 0.040 0.000 1.964 102 R HA 0.305 4.645 4.340 0.000 0.000 0.068 102 R C 0.769 177.089 176.300 0.033 0.000 0.690 102 R CA 0.330 56.461 56.100 0.051 0.000 2.117 102 R CB -0.416 29.929 30.300 0.075 0.000 1.033 102 R HN 0.501 nan 8.270 nan 0.000 0.513 103 A N 1.513 124.347 122.820 0.023 0.000 3.163 103 A HA 0.701 5.021 4.320 0.000 0.000 0.283 103 A C 0.405 177.989 177.584 0.000 0.000 1.412 103 A CA 0.315 52.362 52.037 0.015 0.000 1.053 103 A CB 0.010 19.024 19.000 0.023 0.000 1.082 103 A HN 0.529 nan 8.150 nan 0.000 0.639 104 G N -0.989 107.811 108.800 -0.000 0.000 3.003 104 G HA2 0.576 4.536 3.960 0.000 0.000 0.243 104 G HA3 0.576 4.536 3.960 0.000 0.000 0.243 104 G C -1.426 173.472 174.900 -0.003 0.000 1.176 104 G CA -0.515 44.581 45.100 -0.007 0.000 0.812 104 G HN 0.472 nan 8.290 nan 0.000 0.584 105 L N 0.102 121.322 121.223 -0.005 0.000 2.596 105 L HA 0.611 4.951 4.340 0.000 0.000 0.265 105 L C -0.499 176.367 176.870 -0.007 0.000 0.962 105 L CA -0.255 54.581 54.840 -0.006 0.000 0.891 105 L CB 1.400 43.453 42.059 -0.009 0.000 1.248 105 L HN 0.579 nan 8.230 nan 0.000 0.410 106 L N 3.767 124.986 121.223 -0.007 0.000 5.787 106 L HA 0.045 4.385 4.340 0.000 0.000 0.587 106 L C 0.073 176.937 176.870 -0.010 0.000 0.591 106 L CA 0.287 55.123 54.840 -0.007 0.000 2.491 106 L CB 0.050 42.112 42.059 0.006 0.000 1.936 106 L HN 0.642 nan 8.230 nan 0.000 0.568 107 K N 0.222 120.620 120.400 -0.004 0.000 3.351 107 K HA 0.009 4.329 4.320 0.000 0.000 0.110 107 K C 1.079 177.707 176.600 0.047 0.000 0.911 107 K CA 0.251 56.538 56.287 0.001 0.000 0.974 107 K CB -0.107 32.475 32.500 0.137 0.000 0.631 107 K HN -0.060 nan 8.250 nan 0.000 0.348 108 K N 1.612 122.026 120.400 0.023 0.000 2.067 108 K HA -0.211 4.109 4.320 0.000 0.000 0.226 108 K C 0.521 177.163 176.600 0.069 0.000 1.046 108 K CA 2.580 58.890 56.287 0.038 0.000 0.967 108 K CB -1.264 31.247 32.500 0.018 0.000 0.749 108 K HN 0.399 nan 8.250 nan 0.000 0.456 109 G N -0.284 108.554 108.800 0.064 0.000 2.547 109 G HA2 0.483 4.443 3.960 0.000 0.000 0.327 109 G HA3 0.483 4.443 3.960 0.000 0.000 0.327 109 G C -0.307 174.708 174.900 0.191 0.000 1.118 109 G CA -0.490 44.672 45.100 0.103 0.000 1.022 109 G HN 0.579 nan 8.290 nan 0.000 0.464 110 Y N 1.998 122.317 120.300 0.031 0.000 3.213 110 Y HA 0.349 4.899 4.550 0.000 0.000 0.208 110 Y C 0.541 176.452 175.900 0.018 0.000 1.044 110 Y CA -0.566 57.546 58.100 0.020 0.000 1.520 110 Y CB 1.132 39.593 38.460 0.001 0.000 1.447 110 Y HN 0.487 nan 8.280 nan 0.000 0.393 111 R N 1.092 121.605 120.500 0.022 0.000 3.737 111 R HA 0.275 4.615 4.340 0.000 0.000 0.240 111 R C -2.623 173.479 176.300 -0.329 0.000 1.044 111 R CA -0.457 55.498 56.100 -0.242 0.000 1.164 111 R CB 0.482 30.516 30.300 -0.444 0.000 1.244 111 R HN 0.199 nan 8.270 nan 0.000 0.537 112 L N 4.961 125.902 121.223 -0.469 0.000 2.270 112 L HA 0.438 4.778 4.340 0.000 0.000 0.286 112 L C 0.355 177.186 176.870 -0.063 0.000 1.059 112 L CA -0.726 54.075 54.840 -0.064 0.000 0.839 112 L CB 0.981 43.231 42.059 0.318 0.000 1.221 112 L HN 0.437 nan 8.230 nan 0.000 0.431 113 K N 3.247 123.602 120.400 -0.075 0.000 2.118 113 K HA 0.279 4.599 4.320 0.000 0.000 0.264 113 K C -0.217 176.383 176.600 -0.001 0.000 1.000 113 K CA -0.671 55.615 56.287 -0.002 0.000 0.929 113 K CB 1.466 33.950 32.500 -0.027 0.000 1.021 113 K HN 0.300 nan 8.250 nan 0.000 0.463 114 I N 4.648 125.209 120.570 -0.014 0.000 2.352 114 I HA 0.009 4.179 4.170 0.000 0.000 0.303 114 I C 0.386 176.471 176.117 -0.053 0.000 1.194 114 I CA -0.476 60.763 61.300 -0.101 0.000 1.518 114 I CB -1.076 36.821 38.000 -0.171 0.000 1.489 114 I HN 0.393 nan 8.210 nan 0.000 0.702 115 L N 5.245 126.441 121.223 -0.045 0.000 2.679 115 L HA 0.149 4.489 4.340 0.000 0.000 0.241 115 L C 1.387 178.235 176.870 -0.036 0.000 1.441 115 L CA 0.057 54.879 54.840 -0.030 0.000 1.181 115 L CB -1.048 40.997 42.059 -0.024 0.000 1.451 115 L HN 0.600 nan 8.230 nan 0.000 0.446 116 G N 1.503 110.281 108.800 -0.037 0.000 2.298 116 G HA2 0.295 4.255 3.960 0.000 0.000 0.263 116 G HA3 0.295 4.255 3.960 0.000 0.000 0.263 116 G C 0.506 175.392 174.900 -0.022 0.000 1.229 116 G CA -0.174 44.904 45.100 -0.036 0.000 0.976 116 G HN 0.540 nan 8.290 nan 0.000 0.459 117 E N 2.617 122.803 120.200 -0.023 0.000 4.498 117 E HA 0.383 4.733 4.350 0.000 0.000 0.200 117 E C 1.086 177.677 176.600 -0.015 0.000 1.108 117 E CA -0.084 56.307 56.400 -0.015 0.000 0.970 117 E CB -0.528 29.164 29.700 -0.013 0.000 2.109 117 E HN 0.570 nan 8.360 nan 0.000 0.453 118 G N 1.116 109.909 108.800 -0.013 0.000 2.464 118 G HA2 0.157 4.117 3.960 0.000 0.000 0.231 118 G HA3 0.157 4.117 3.960 0.000 0.000 0.231 118 G C 0.094 174.985 174.900 -0.016 0.000 1.267 118 G CA 1.000 46.092 45.100 -0.012 0.000 0.863 118 G HN 0.439 nan 8.290 nan 0.000 0.559 119 E N -0.688 119.504 120.200 -0.014 0.000 3.365 119 E HA -0.252 4.098 4.350 0.000 0.000 0.286 119 E C 1.287 177.878 176.600 -0.016 0.000 1.466 119 E CA 1.171 57.562 56.400 -0.015 0.000 1.995 119 E CB -1.702 27.987 29.700 -0.019 0.000 1.981 119 E HN 1.508 nan 8.360 nan 0.000 0.495 120 A N 0.776 123.584 122.820 -0.019 0.000 2.454 120 A HA 0.203 4.523 4.320 0.000 0.000 0.256 120 A C 0.532 178.102 177.584 -0.024 0.000 1.132 120 A CA 1.413 53.438 52.037 -0.018 0.000 0.810 120 A CB 0.096 19.083 19.000 -0.022 0.000 1.083 120 A HN 0.380 nan 8.150 nan 0.000 0.516 121 K N -0.138 120.248 120.400 -0.024 0.000 3.257 121 K HA 0.235 4.555 4.320 0.000 0.000 0.196 121 K C -2.758 173.817 176.600 -0.041 0.000 1.089 121 K CA -0.831 55.439 56.287 -0.030 0.000 0.959 121 K CB 1.718 34.209 32.500 -0.015 0.000 0.719 121 K HN 0.614 nan 8.250 nan 0.000 0.446 122 P HA 0.459 nan 4.420 nan 0.000 0.327 122 P C -1.248 175.894 177.300 -0.264 0.000 1.165 122 P CA -0.470 62.566 63.100 -0.107 0.000 0.749 122 P CB 2.276 33.953 31.700 -0.038 0.000 1.763 123 L N -0.148 120.880 121.223 -0.325 0.000 2.795 123 L HA 0.263 4.603 4.340 0.000 0.000 0.260 123 L C 0.288 177.095 176.870 -0.104 0.000 0.935 123 L CA -0.293 54.262 54.840 -0.475 0.000 0.985 123 L CB 2.356 43.566 42.059 -1.414 0.000 1.433 123 L HN 0.278 nan 8.230 nan 0.000 0.447 124 K N 1.991 122.375 120.400 -0.028 0.000 2.437 124 K HA 0.276 4.596 4.320 0.000 0.000 0.198 124 K C -0.306 176.354 176.600 0.100 0.000 1.024 124 K CA 0.103 56.425 56.287 0.059 0.000 1.148 124 K CB 0.738 33.250 32.500 0.020 0.000 0.860 124 K HN 0.206 nan 8.250 nan 0.000 0.515 125 V N 1.597 121.595 119.914 0.139 0.000 2.487 125 V HA 0.133 4.253 4.120 0.000 0.000 0.298 125 V C 0.261 176.531 176.094 0.292 0.000 1.028 125 V CA -1.214 61.187 62.300 0.169 0.000 0.860 125 V CB 1.695 33.613 31.823 0.157 0.000 0.991 125 V HN 0.012 nan 8.190 nan 0.000 0.427 126 V N 4.974 124.992 119.914 0.173 0.000 3.524 126 V HA 0.566 4.686 4.120 0.000 0.000 0.303 126 V C 0.660 176.806 176.094 0.087 0.000 1.130 126 V CA 1.421 63.776 62.300 0.092 0.000 1.225 126 V CB 1.102 32.924 31.823 -0.001 0.000 1.056 126 V HN 1.766 nan 8.190 nan 0.000 0.495 127 A N 1.854 124.604 122.820 -0.117 0.000 3.413 127 A HA 0.395 4.715 4.320 0.000 0.000 0.077 127 A C 0.522 177.854 177.584 -0.420 0.000 1.337 127 A CA 1.109 52.943 52.037 -0.338 0.000 1.494 127 A CB -0.664 18.191 19.000 -0.242 0.000 1.306 127 A HN 2.076 nan 8.150 nan 0.000 0.583 128 H N -2.005 117.049 119.070 -0.027 0.000 2.957 128 H HA 0.634 5.190 4.556 0.000 0.000 0.122 128 H C 0.778 176.088 175.328 -0.030 0.000 1.223 128 H CA 0.611 56.608 56.048 -0.085 0.000 1.153 128 H CB -0.702 29.064 29.762 0.007 0.000 0.756 128 H HN 1.415 nan 8.280 nan 0.000 0.228 129 A N 1.991 125.244 122.820 0.721 0.000 2.906 129 A HA 0.434 4.754 4.320 0.000 0.000 0.289 129 A C -0.959 177.059 177.584 0.723 0.000 1.675 129 A CA -0.178 52.089 52.037 0.383 0.000 1.372 129 A CB -1.773 17.172 19.000 -0.091 0.000 1.091 129 A HN 0.364 nan 8.150 nan 0.000 0.579 130 F N 2.232 122.228 119.950 0.076 0.000 2.445 130 F HA 0.248 4.775 4.527 0.000 0.000 0.348 130 F C 1.073 176.888 175.800 0.024 0.000 1.125 130 F CA -0.894 57.138 58.000 0.052 0.000 0.983 130 F CB 1.740 40.771 39.000 0.051 0.000 1.198 130 F HN 0.572 nan 8.300 nan 0.000 0.436 131 S N 2.207 118.011 115.700 0.172 0.000 2.553 131 S HA -0.024 4.446 4.470 0.000 0.000 0.271 131 S C 1.079 175.743 174.600 0.108 0.000 1.362 131 S CA -0.517 57.741 58.200 0.097 0.000 1.010 131 S CB 0.950 64.179 63.200 0.048 0.000 0.865 131 S HN 0.721 nan 8.310 nan 0.000 0.543 132 K N 0.731 121.172 120.400 0.068 0.000 2.057 132 K HA -0.090 4.230 4.320 0.000 0.000 0.206 132 K C 2.571 179.206 176.600 0.058 0.000 1.050 132 K CA 1.240 57.563 56.287 0.060 0.000 0.935 132 K CB -0.536 31.986 32.500 0.037 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.439 133 S N 0.797 116.522 115.700 0.043 0.000 2.387 133 S HA -0.222 4.248 4.470 0.000 0.000 0.230 133 S C 1.922 176.545 174.600 0.039 0.000 1.035 133 S CA 1.309 59.527 58.200 0.031 0.000 1.014 133 S CB -0.213 62.998 63.200 0.018 0.000 0.836 133 S HN 0.385 nan 8.310 nan 0.000 0.466 134 A N 1.743 124.598 122.820 0.059 0.000 1.829 134 A HA -0.010 4.310 4.320 0.000 0.000 0.216 134 A C 1.978 179.635 177.584 0.121 0.000 1.207 134 A CA 1.792 53.871 52.037 0.070 0.000 0.622 134 A CB -1.312 17.764 19.000 0.127 0.000 0.846 134 A HN 0.483 nan 8.150 nan 0.000 0.447 135 L N -0.034 121.300 121.223 0.186 0.000 2.095 135 L HA -0.346 3.994 4.340 0.000 0.000 0.229 135 L C 2.375 179.304 176.870 0.098 0.000 1.097 135 L CA 2.692 57.628 54.840 0.160 0.000 0.813 135 L CB -1.395 40.724 42.059 0.100 0.000 0.907 135 L HN 0.579 nan 8.230 nan 0.000 0.445 136 E N -0.865 119.375 120.200 0.066 0.000 2.007 136 E HA -0.188 4.162 4.350 0.000 0.000 0.194 136 E C 2.026 178.646 176.600 0.034 0.000 0.999 136 E CA 1.204 57.629 56.400 0.042 0.000 0.811 136 E CB -0.160 29.558 29.700 0.030 0.000 0.762 136 E HN 0.297 nan 8.360 nan 0.000 0.450 137 K N 1.089 121.504 120.400 0.025 0.000 2.439 137 K HA -0.045 4.275 4.320 0.000 0.000 0.197 137 K C 1.970 178.577 176.600 0.011 0.000 1.041 137 K CA 0.289 56.583 56.287 0.011 0.000 0.970 137 K CB -0.185 32.314 32.500 -0.002 0.000 0.773 137 K HN 0.237 nan 8.250 nan 0.000 0.479 138 L N 1.058 122.300 121.223 0.031 0.000 1.988 138 L HA -0.146 4.194 4.340 0.000 0.000 0.207 138 L C 1.672 178.571 176.870 0.048 0.000 1.071 138 L CA 1.840 56.708 54.840 0.045 0.000 0.744 138 L CB -0.592 41.543 42.059 0.127 0.000 0.893 138 L HN 0.031 nan 8.230 nan 0.000 0.433 139 K N 0.385 120.818 120.400 0.054 0.000 2.113 139 K HA -0.152 4.168 4.320 0.000 0.000 0.208 139 K C 2.188 178.803 176.600 0.025 0.000 1.047 139 K CA 1.650 57.962 56.287 0.040 0.000 0.928 139 K CB -0.243 32.279 32.500 0.037 0.000 0.716 139 K HN 0.562 nan 8.250 nan 0.000 0.446 140 A N 1.494 124.326 122.820 0.019 0.000 1.854 140 A HA -0.046 4.274 4.320 0.000 0.000 0.214 140 A C 2.413 180.001 177.584 0.007 0.000 1.192 140 A CA 1.621 53.665 52.037 0.011 0.000 0.611 140 A CB -0.740 18.264 19.000 0.007 0.000 0.832 140 A HN 0.310 nan 8.150 nan 0.000 0.442 141 A N -1.253 121.569 122.820 0.003 0.000 1.940 141 A HA 0.328 4.648 4.320 0.000 0.000 0.219 141 A C 1.619 179.204 177.584 0.002 0.000 1.176 141 A CA 1.796 53.831 52.037 -0.004 0.000 0.631 141 A CB -1.037 17.954 19.000 -0.014 0.000 0.814 141 A HN 2.182 nan 8.150 nan 0.000 0.446 142 G N -2.342 106.465 108.800 0.011 0.000 2.599 142 G HA2 0.496 4.456 3.960 0.000 0.000 0.440 142 G HA3 0.496 4.456 3.960 0.000 0.000 0.440 142 G C -0.070 174.843 174.900 0.023 0.000 1.018 142 G CA -0.155 44.955 45.100 0.015 0.000 1.311 142 G HN 1.532 nan 8.290 nan 0.000 0.604 143 G N 0.030 108.852 108.800 0.038 0.000 2.706 143 G HA2 0.695 4.655 3.960 0.000 0.000 0.297 143 G HA3 0.695 4.655 3.960 0.000 0.000 0.297 143 G C -0.713 174.229 174.900 0.070 0.000 1.403 143 G CA -0.680 44.453 45.100 0.055 0.000 0.954 143 G HN 0.368 nan 8.290 nan 0.000 0.500 144 E N 2.309 122.552 120.200 0.072 0.000 2.042 144 E HA 0.264 4.614 4.350 0.000 0.000 0.260 144 E C -2.359 174.294 176.600 0.089 0.000 0.975 144 E CA -1.452 54.986 56.400 0.063 0.000 0.799 144 E CB 2.175 31.901 29.700 0.043 0.000 1.131 144 E HN 0.285 nan 8.360 nan 0.000 0.423 145 P HA 0.331 nan 4.420 nan 0.000 0.293 145 P C -0.599 176.675 177.300 -0.044 0.000 1.291 145 P CA -0.512 62.642 63.100 0.090 0.000 0.867 145 P CB 2.033 33.844 31.700 0.185 0.000 1.074 146 V N 2.264 122.119 119.914 -0.099 0.000 3.159 146 V HA 0.499 4.619 4.120 0.000 0.000 0.308 146 V C -0.845 175.157 176.094 -0.154 0.000 1.190 146 V CA -0.751 61.486 62.300 -0.105 0.000 1.037 146 V CB 2.563 34.354 31.823 -0.053 0.000 1.060 146 V HN 0.365 nan 8.190 nan 0.000 0.437 147 L N 2.753 123.904 121.223 -0.120 0.000 2.564 147 L HA 0.514 4.854 4.340 0.000 0.000 0.259 147 L C -0.810 176.019 176.870 -0.068 0.000 1.101 147 L CA 0.259 55.032 54.840 -0.112 0.000 0.900 147 L CB 0.878 42.852 42.059 -0.142 0.000 1.110 147 L HN 0.573 nan 8.230 nan 0.000 0.468 148 L N 1.333 122.525 121.223 -0.051 0.000 2.454 148 L HA 0.549 4.889 4.340 0.000 0.000 0.256 148 L C 0.765 177.621 176.870 -0.024 0.000 1.136 148 L CA -0.343 54.477 54.840 -0.033 0.000 0.804 148 L CB 1.193 43.237 42.059 -0.026 0.000 1.181 148 L HN 0.458 nan 8.230 nan 0.000 0.469 149 E N -0.202 119.988 120.200 -0.016 0.000 2.604 149 E HA 0.602 4.952 4.350 0.000 0.000 0.201 149 E C -0.790 175.808 176.600 -0.003 0.000 0.728 149 E CA -0.619 55.776 56.400 -0.008 0.000 1.030 149 E CB 1.566 31.260 29.700 -0.009 0.000 1.759 149 E HN 0.577 nan 8.360 nan 0.000 0.377 150 A N 0.000 122.820 122.820 0.001 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.039 52.037 0.003 0.000 0.836 150 A CB 0.000 19.004 19.000 0.007 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486