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 1kx5_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGKAPRKQL ATKAARKSAP ATGGVKKPHR YRPGTVALRE DATA SEQUENCE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DLRFQSSAVM ALQEASEAYL DATA SEQUENCE VALFEDTNLC AIHAKRVTIM PKDIQLARRI RGERA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 0.439 120.939 120.500 -0.000 0.000 2.509 2 R HA 0.210 4.550 4.340 -0.000 0.000 0.297 2 R C 0.768 177.068 176.300 -0.000 0.000 0.951 2 R CA 1.320 57.420 56.100 -0.000 0.000 1.103 2 R CB 0.207 30.507 30.300 -0.000 0.000 1.283 2 R HN 1.794 nan 8.270 nan 0.000 0.534 3 T N -1.861 112.693 114.554 -0.000 0.000 8.413 3 T HA -0.316 4.034 4.350 -0.000 0.000 0.334 3 T C 0.712 175.412 174.700 -0.000 0.000 1.928 3 T CA 2.154 64.254 62.100 -0.000 0.000 2.815 3 T CB -0.954 67.914 68.868 -0.000 0.000 2.611 3 T HN 0.247 nan 8.240 nan 0.000 1.239 4 K N 2.090 122.490 120.400 -0.000 0.000 2.879 4 K HA 0.570 4.890 4.320 -0.000 0.000 0.287 4 K C 0.265 176.864 176.600 -0.000 0.000 0.988 4 K CA 0.331 56.618 56.287 -0.000 0.000 1.528 4 K CB 0.308 32.807 32.500 -0.000 0.000 2.046 4 K HN 0.880 nan 8.250 nan 0.000 0.785 5 Q N -0.486 119.313 119.800 -0.000 0.000 2.334 5 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 5 Q C -0.885 175.115 176.000 -0.000 0.000 0.909 5 Q CA -0.305 55.497 55.803 -0.000 0.000 0.823 5 Q CB 1.541 30.279 28.738 -0.000 0.000 1.353 5 Q HN 0.674 nan 8.270 nan 0.000 0.433 6 T N -1.933 112.621 114.554 -0.000 0.000 3.417 6 T HA 0.435 4.785 4.350 -0.000 0.000 0.279 6 T C 1.021 175.720 174.700 -0.000 0.000 0.918 6 T CA 0.758 62.858 62.100 -0.000 0.000 1.005 6 T CB 0.191 69.058 68.868 -0.000 0.000 1.212 6 T HN 1.596 nan 8.240 nan 0.000 0.510 7 A N 1.285 124.104 122.820 -0.000 0.000 2.996 7 A HA -0.185 4.135 4.320 -0.000 0.000 0.257 7 A C 1.227 178.810 177.584 -0.001 0.000 1.394 7 A CA 1.839 53.876 52.037 -0.001 0.000 0.820 7 A CB -2.496 16.504 19.000 -0.001 0.000 1.054 7 A HN 0.729 nan 8.150 nan 0.000 0.619 8 R N 0.303 120.803 120.500 -0.001 0.000 2.048 8 R HA 0.150 4.490 4.340 -0.000 0.000 0.221 8 R C 0.785 177.085 176.300 -0.001 0.000 1.174 8 R CA 1.083 57.183 56.100 -0.001 0.000 0.971 8 R CB -0.167 30.133 30.300 -0.001 0.000 0.863 8 R HN 0.341 nan 8.270 nan 0.000 0.439 9 K N 1.745 122.144 120.400 -0.001 0.000 2.569 9 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 9 K C 0.520 177.120 176.600 -0.001 0.000 0.984 9 K CA 1.247 57.534 56.287 -0.001 0.000 1.064 9 K CB 0.399 32.898 32.500 -0.001 0.000 0.866 9 K HN 0.588 nan 8.250 nan 0.000 0.492 10 S N 1.740 117.440 115.700 -0.001 0.000 4.120 10 S HA -0.294 4.176 4.470 -0.000 0.000 0.625 10 S C 0.244 174.844 174.600 -0.001 0.000 1.925 10 S CA 2.001 60.201 58.200 -0.001 0.000 4.213 10 S CB -1.625 61.575 63.200 -0.001 0.000 0.206 10 S HN 1.041 nan 8.310 nan 0.000 0.523 11 T N 2.557 117.110 114.554 -0.001 0.000 2.465 11 T HA 0.139 4.489 4.350 -0.000 0.000 0.477 11 T C 1.822 176.522 174.700 -0.001 0.000 0.908 11 T CA 2.567 64.667 62.100 -0.001 0.000 3.930 11 T CB -2.133 66.734 68.868 -0.001 0.000 0.568 11 T HN 2.461 nan 8.240 nan 0.000 0.200 12 G N 2.249 111.048 108.800 -0.001 0.000 2.382 12 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.259 12 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.259 12 G C 1.242 176.142 174.900 -0.001 0.000 1.009 12 G CA 0.806 45.905 45.100 -0.001 0.000 0.625 12 G HN 1.302 nan 8.290 nan 0.000 0.541 13 G N 1.128 109.928 108.800 -0.001 0.000 2.632 13 G HA2 0.262 4.222 3.960 -0.000 0.000 0.183 13 G HA3 0.262 4.222 3.960 -0.000 0.000 0.183 13 G C 1.347 176.246 174.900 -0.001 0.000 1.592 13 G CA 2.414 47.514 45.100 -0.001 0.000 0.880 13 G HN 1.599 nan 8.290 nan 0.000 0.399 14 K N -0.362 120.037 120.400 -0.001 0.000 3.013 14 K HA -0.228 4.092 4.320 -0.000 0.000 0.277 14 K C 0.925 177.524 176.600 -0.001 0.000 0.694 14 K CA 2.329 58.616 56.287 -0.001 0.000 1.164 14 K CB -1.451 31.049 32.500 -0.001 0.000 0.824 14 K HN 1.358 nan 8.250 nan 0.000 0.710 15 A N 0.612 123.431 122.820 -0.001 0.000 2.525 15 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 15 A C -2.742 174.841 177.584 -0.001 0.000 1.268 15 A CA -0.776 51.261 52.037 -0.001 0.000 0.712 15 A CB 1.272 20.272 19.000 -0.001 0.000 1.320 15 A HN 0.495 nan 8.150 nan 0.000 0.456 16 P HA 0.642 nan 4.420 nan 0.000 0.284 16 P C -0.872 176.427 177.300 -0.001 0.000 1.258 16 P CA -0.223 62.877 63.100 -0.001 0.000 0.824 16 P CB 1.702 33.401 31.700 -0.001 0.000 1.038 17 R N 0.008 120.508 120.500 -0.001 0.000 2.284 17 R HA 0.174 4.514 4.340 -0.000 0.000 0.204 17 R C -0.332 175.968 176.300 -0.001 0.000 0.736 17 R CA 0.147 56.246 56.100 -0.001 0.000 1.059 17 R CB 0.419 30.718 30.300 -0.001 0.000 1.581 17 R HN 0.455 nan 8.270 nan 0.000 0.450 18 K N 0.707 121.106 120.400 -0.001 0.000 2.565 18 K HA 0.349 4.669 4.320 -0.000 0.000 0.249 18 K C -0.659 175.940 176.600 -0.001 0.000 0.958 18 K CA -0.340 55.947 56.287 -0.001 0.000 0.806 18 K CB 2.291 34.790 32.500 -0.001 0.000 1.194 18 K HN 0.045 nan 8.250 nan 0.000 0.434 19 Q N 2.674 122.473 119.800 -0.001 0.000 2.415 19 Q HA -0.006 4.334 4.340 -0.000 0.000 0.183 19 Q C -0.062 175.937 176.000 -0.002 0.000 0.511 19 Q CA -0.014 55.788 55.803 -0.002 0.000 1.092 19 Q CB -0.308 28.429 28.738 -0.001 0.000 1.358 19 Q HN 0.754 nan 8.270 nan 0.000 0.407 20 L N -0.903 120.319 121.223 -0.002 0.000 2.209 20 L HA 0.630 4.970 4.340 -0.000 0.000 0.191 20 L C 1.034 177.902 176.870 -0.002 0.000 1.082 20 L CA 0.173 55.012 54.840 -0.002 0.000 0.870 20 L CB -0.559 41.499 42.059 -0.002 0.000 1.200 20 L HN 0.314 nan 8.230 nan 0.000 0.574 21 A N -0.928 121.891 122.820 -0.002 0.000 4.818 21 A HA -0.175 4.145 4.320 -0.000 0.000 0.625 21 A C 0.542 178.124 177.584 -0.003 0.000 2.028 21 A CA 0.900 52.935 52.037 -0.002 0.000 2.232 21 A CB -2.480 16.518 19.000 -0.002 0.000 1.362 21 A HN 1.008 nan 8.150 nan 0.000 0.662 22 T N 1.168 115.720 114.554 -0.003 0.000 2.724 22 T HA 0.273 4.623 4.350 -0.000 0.000 0.324 22 T C 1.503 176.201 174.700 -0.004 0.000 1.071 22 T CA 0.611 62.709 62.100 -0.004 0.000 1.061 22 T CB 0.275 69.141 68.868 -0.004 0.000 0.990 22 T HN 0.615 nan 8.240 nan 0.000 0.543 23 K N -0.356 120.041 120.400 -0.004 0.000 2.329 23 K HA 0.443 4.763 4.320 -0.000 0.000 0.198 23 K C 0.703 177.301 176.600 -0.004 0.000 1.085 23 K CA 0.294 56.578 56.287 -0.004 0.000 0.961 23 K CB 0.517 33.015 32.500 -0.004 0.000 0.971 23 K HN 0.633 nan 8.250 nan 0.000 0.502 24 A N -0.281 122.536 122.820 -0.005 0.000 2.566 24 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 24 A C -1.150 176.431 177.584 -0.006 0.000 1.278 24 A CA 0.002 52.036 52.037 -0.005 0.000 0.711 24 A CB 0.762 19.759 19.000 -0.005 0.000 1.332 24 A HN 0.319 nan 8.150 nan 0.000 0.478 25 A N -1.038 121.778 122.820 -0.007 0.000 2.919 25 A HA -0.049 4.271 4.320 -0.000 0.000 0.280 25 A C 0.528 178.108 177.584 -0.008 0.000 1.379 25 A CA 1.289 53.321 52.037 -0.008 0.000 0.729 25 A CB -1.841 17.154 19.000 -0.010 0.000 1.084 25 A HN 1.338 nan 8.150 nan 0.000 0.420 26 R N -0.098 120.399 120.500 -0.006 0.000 2.502 26 R HA 0.352 4.692 4.340 -0.000 0.000 0.174 26 R C 1.721 178.018 176.300 -0.005 0.000 1.201 26 R CA 0.750 56.846 56.100 -0.005 0.000 1.151 26 R CB 0.121 30.418 30.300 -0.004 0.000 1.202 26 R HN 0.512 nan 8.270 nan 0.000 0.509 27 K N -1.484 118.913 120.400 -0.004 0.000 2.511 27 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 27 K C 0.530 177.127 176.600 -0.004 0.000 1.301 27 K CA 0.722 57.007 56.287 -0.004 0.000 0.967 27 K CB 0.846 33.344 32.500 -0.002 0.000 1.109 27 K HN 0.165 nan 8.250 nan 0.000 0.561 28 S N -1.134 114.563 115.700 -0.005 0.000 6.971 28 S HA 0.083 4.553 4.470 -0.000 0.000 0.065 28 S C -1.049 173.548 174.600 -0.005 0.000 1.372 28 S CA 0.589 58.786 58.200 -0.005 0.000 1.208 28 S CB -0.585 62.613 63.200 -0.004 0.000 1.531 28 S HN 0.542 nan 8.310 nan 0.000 0.542 29 A N 2.236 125.054 122.820 -0.004 0.000 2.364 29 A HA -0.084 4.236 4.320 -0.000 0.000 0.288 29 A C -2.294 175.287 177.584 -0.004 0.000 1.433 29 A CA 0.787 52.822 52.037 -0.004 0.000 0.757 29 A CB -1.872 17.125 19.000 -0.004 0.000 1.098 29 A HN 0.430 nan 8.150 nan 0.000 0.380 30 P HA 0.269 nan 4.420 nan 0.000 0.248 30 P C 0.746 178.044 177.300 -0.003 0.000 1.254 30 P CA 1.390 64.487 63.100 -0.004 0.000 1.252 30 P CB 0.159 31.857 31.700 -0.003 0.000 1.465 31 A N 1.647 124.464 122.820 -0.004 0.000 2.606 31 A HA 0.331 4.651 4.320 -0.000 0.000 0.230 31 A C 0.050 177.632 177.584 -0.004 0.000 1.279 31 A CA 0.108 52.143 52.037 -0.003 0.000 1.010 31 A CB 0.012 19.010 19.000 -0.003 0.000 1.271 31 A HN 0.305 nan 8.150 nan 0.000 0.584 32 T N -0.751 113.800 114.554 -0.004 0.000 0.643 32 T HA 0.303 4.653 4.350 -0.000 0.000 0.764 32 T C 0.243 174.940 174.700 -0.005 0.000 0.990 32 T CA 0.871 62.968 62.100 -0.005 0.000 4.027 32 T CB -1.444 67.422 68.868 -0.004 0.000 2.276 32 T HN 2.063 nan 8.240 nan 0.000 0.395 33 G N 0.916 109.712 108.800 -0.006 0.000 3.715 33 G HA2 0.541 4.501 3.960 -0.000 0.000 0.228 33 G HA3 0.541 4.501 3.960 -0.000 0.000 0.228 33 G C 0.366 175.262 174.900 -0.008 0.000 1.825 33 G CA 0.642 45.738 45.100 -0.006 0.000 1.134 33 G HN 2.058 nan 8.290 nan 0.000 0.556 34 G N -0.781 108.014 108.800 -0.009 0.000 4.553 34 G HA2 0.424 4.384 3.960 -0.000 0.000 0.222 34 G HA3 0.424 4.384 3.960 -0.000 0.000 0.222 34 G C 0.661 175.553 174.900 -0.013 0.000 0.795 34 G CA 0.849 45.942 45.100 -0.011 0.000 1.181 34 G HN 1.687 nan 8.290 nan 0.000 0.766 35 V N -0.819 119.088 119.914 -0.012 0.000 0.692 35 V HA -0.340 3.780 4.120 -0.000 0.000 0.092 35 V C 1.574 177.660 176.094 -0.013 0.000 0.767 35 V CA 2.045 64.337 62.300 -0.012 0.000 3.096 35 V CB -1.136 30.678 31.823 -0.015 0.000 0.181 35 V HN 0.670 nan 8.190 nan 0.000 0.060 36 K N -0.463 119.929 120.400 -0.015 0.000 2.711 36 K HA 0.541 4.861 4.320 -0.000 0.000 0.305 36 K C 0.856 177.445 176.600 -0.017 0.000 0.974 36 K CA -0.133 56.146 56.287 -0.014 0.000 1.394 36 K CB 0.003 32.496 32.500 -0.012 0.000 1.670 36 K HN 0.575 nan 8.250 nan 0.000 0.748 37 K N -0.648 119.742 120.400 -0.017 0.000 2.648 37 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 37 K C -2.282 174.308 176.600 -0.017 0.000 1.721 37 K CA -0.149 56.127 56.287 -0.019 0.000 1.183 37 K CB -0.679 31.815 32.500 -0.010 0.000 1.618 37 K HN 0.347 nan 8.250 nan 0.000 0.595 38 P HA -0.154 nan 4.420 nan 0.000 0.263 38 P C -0.242 177.057 177.300 -0.002 0.000 1.145 38 P CA 0.732 63.835 63.100 0.005 0.000 0.755 38 P CB 0.098 31.799 31.700 0.001 0.000 0.746 39 H N 4.682 123.705 119.070 -0.079 0.000 2.803 39 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 39 H C 0.016 175.249 175.328 -0.157 0.000 1.057 39 H CA 0.274 56.241 56.048 -0.135 0.000 1.458 39 H CB 0.519 30.181 29.762 -0.166 0.000 1.470 39 H HN 0.360 nan 8.280 nan 0.000 0.560 40 R N 4.542 124.723 120.500 -0.532 0.000 2.621 40 R HA 0.185 4.525 4.340 -0.000 0.000 0.284 40 R C -1.015 175.023 176.300 -0.438 0.000 0.998 40 R CA -0.791 55.139 56.100 -0.284 0.000 0.895 40 R CB 1.792 32.012 30.300 -0.133 0.000 1.195 40 R HN 0.513 nan 8.270 nan 0.000 0.450 41 Y N 1.393 121.674 120.300 -0.031 0.000 2.301 41 Y HA 0.243 4.793 4.550 -0.000 0.000 0.328 41 Y C 1.161 177.042 175.900 -0.031 0.000 1.242 41 Y CA -0.132 57.963 58.100 -0.008 0.000 1.323 41 Y CB 0.825 39.324 38.460 0.066 0.000 1.266 41 Y HN 0.224 nan 8.280 nan 0.000 0.527 42 R N 2.316 122.896 120.500 0.132 0.000 2.679 42 R HA 0.189 4.528 4.340 -0.000 0.000 0.269 42 R C -2.493 173.848 176.300 0.068 0.000 1.076 42 R CA -1.692 54.444 56.100 0.061 0.000 1.160 42 R CB -0.220 30.104 30.300 0.039 0.000 1.054 42 R HN 0.337 nan 8.270 nan 0.000 0.507 43 P HA -0.005 nan 4.420 nan 0.000 0.262 43 P C 0.384 177.700 177.300 0.025 0.000 1.199 43 P CA 0.991 64.109 63.100 0.030 0.000 0.763 43 P CB 0.687 32.397 31.700 0.017 0.000 0.790 44 G N 2.447 111.260 108.800 0.022 0.000 2.284 44 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G C 1.313 176.215 174.900 0.004 0.000 1.009 44 G CA 0.395 45.501 45.100 0.010 0.000 0.625 44 G HN 0.423 nan 8.290 nan 0.000 0.501 45 T N 1.092 115.657 114.554 0.018 0.000 2.777 45 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 45 T C 2.464 177.122 174.700 -0.070 0.000 1.040 45 T CA 2.025 64.120 62.100 -0.008 0.000 1.141 45 T CB -0.175 68.723 68.868 0.051 0.000 0.868 45 T HN 0.329 nan 8.240 nan 0.000 0.444 46 V N 1.473 121.354 119.914 -0.054 0.000 2.591 46 V HA -0.015 4.105 4.120 -0.000 0.000 0.249 46 V C 2.820 178.887 176.094 -0.045 0.000 1.053 46 V CA 1.260 63.511 62.300 -0.083 0.000 1.068 46 V CB -1.099 30.707 31.823 -0.029 0.000 0.689 46 V HN 0.484 nan 8.190 nan 0.000 0.462 47 A N 0.082 122.890 122.820 -0.020 0.000 1.902 47 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 47 A C 2.216 179.791 177.584 -0.016 0.000 1.181 47 A CA 1.722 53.753 52.037 -0.010 0.000 0.623 47 A CB -0.505 18.489 19.000 -0.010 0.000 0.818 47 A HN 0.489 nan 8.150 nan 0.000 0.443 48 L N -1.104 120.103 121.223 -0.027 0.000 2.093 48 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 48 L C 2.779 179.620 176.870 -0.048 0.000 1.085 48 L CA 1.577 56.399 54.840 -0.030 0.000 0.755 48 L CB -0.398 41.644 42.059 -0.029 0.000 0.904 48 L HN 0.472 nan 8.230 nan 0.000 0.435 49 R N 0.503 120.958 120.500 -0.076 0.000 2.096 49 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 49 R C 2.015 178.254 176.300 -0.102 0.000 1.127 49 R CA 1.675 57.712 56.100 -0.105 0.000 0.968 49 R CB -0.068 30.140 30.300 -0.153 0.000 0.861 49 R HN 0.435 nan 8.270 nan 0.000 0.440 50 E N 0.250 120.413 120.200 -0.062 0.000 2.106 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 50 E C 2.078 178.700 176.600 0.037 0.000 0.984 50 E CA 1.290 57.673 56.400 -0.029 0.000 0.806 50 E CB -0.088 29.683 29.700 0.118 0.000 0.750 50 E HN 0.398 nan 8.360 nan 0.000 0.458 51 I N 1.045 121.639 120.570 0.039 0.000 2.163 51 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 51 I C 2.496 178.621 176.117 0.013 0.000 1.085 51 I CA 1.332 62.661 61.300 0.049 0.000 1.347 51 I CB -0.235 37.775 38.000 0.016 0.000 1.044 51 I HN 0.037 nan 8.210 nan 0.000 0.408 52 R N 0.087 120.567 120.500 -0.034 0.000 2.096 52 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 52 R C 2.445 178.691 176.300 -0.089 0.000 1.127 52 R CA 1.312 57.381 56.100 -0.051 0.000 0.968 52 R CB -0.406 29.857 30.300 -0.061 0.000 0.861 52 R HN 0.361 nan 8.270 nan 0.000 0.440 53 R N 0.322 120.718 120.500 -0.172 0.000 2.070 53 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 53 R C 1.710 177.831 176.300 -0.298 0.000 1.137 53 R CA 1.695 57.614 56.100 -0.302 0.000 0.945 53 R CB -0.321 29.661 30.300 -0.530 0.000 0.845 53 R HN 0.273 nan 8.270 nan 0.000 0.430 54 Y N 0.534 120.816 120.300 -0.030 0.000 2.439 54 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 54 Y C 2.293 178.181 175.900 -0.020 0.000 1.130 54 Y CA 0.824 58.909 58.100 -0.026 0.000 1.254 54 Y CB 0.170 38.611 38.460 -0.031 0.000 1.000 54 Y HN 0.230 nan 8.280 nan 0.000 0.554 55 Q N 0.216 120.069 119.800 0.089 0.000 2.435 55 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 55 Q C 1.926 177.941 176.000 0.025 0.000 0.956 55 Q CA 0.704 56.539 55.803 0.054 0.000 0.917 55 Q CB 0.101 28.859 28.738 0.033 0.000 0.997 55 Q HN 0.424 nan 8.270 nan 0.000 0.497 56 K N 0.735 121.136 120.400 0.003 0.000 2.323 56 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 56 K C 0.586 177.185 176.600 -0.001 0.000 1.043 56 K CA 0.382 56.663 56.287 -0.011 0.000 0.997 56 K CB 0.482 32.960 32.500 -0.037 0.000 0.807 56 K HN 0.078 nan 8.250 nan 0.000 0.497 57 S N -0.790 114.919 115.700 0.016 0.000 2.745 57 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 57 S C 0.656 175.285 174.600 0.048 0.000 1.133 57 S CA -0.182 58.036 58.200 0.030 0.000 0.998 57 S CB 1.495 64.717 63.200 0.037 0.000 1.087 57 S HN 0.216 nan 8.310 nan 0.000 0.551 58 T N -3.055 111.522 114.554 0.039 0.000 3.058 58 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 58 T C 0.388 175.103 174.700 0.025 0.000 0.974 58 T CA -0.198 61.920 62.100 0.030 0.000 0.893 58 T CB -0.333 68.545 68.868 0.016 0.000 1.138 58 T HN 0.806 nan 8.240 nan 0.000 0.529 59 E N 2.534 122.755 120.200 0.035 0.000 2.437 59 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 59 E C -0.370 176.233 176.600 0.005 0.000 1.030 59 E CA -0.533 55.880 56.400 0.022 0.000 0.934 59 E CB 0.494 30.216 29.700 0.037 0.000 0.943 59 E HN 0.106 nan 8.360 nan 0.000 0.444 60 L N 2.975 124.183 121.223 -0.025 0.000 2.485 60 L HA -0.036 4.304 4.340 -0.000 0.000 0.275 60 L C 1.372 178.207 176.870 -0.058 0.000 1.207 60 L CA 0.442 55.244 54.840 -0.062 0.000 0.855 60 L CB -0.115 41.883 42.059 -0.101 0.000 1.114 60 L HN 0.685 nan 8.230 nan 0.000 0.485 61 L N 3.399 124.570 121.223 -0.086 0.000 2.590 61 L HA 0.260 4.600 4.340 -0.000 0.000 0.227 61 L C 0.548 177.367 176.870 -0.085 0.000 1.099 61 L CA 0.081 54.857 54.840 -0.107 0.000 0.872 61 L CB 0.108 42.063 42.059 -0.174 0.000 1.088 61 L HN 0.426 nan 8.230 nan 0.000 0.479 62 I N 0.373 120.896 120.570 -0.078 0.000 2.428 62 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 62 I C 0.356 176.462 176.117 -0.020 0.000 0.985 62 I CA -0.743 60.538 61.300 -0.031 0.000 1.260 62 I CB 0.979 38.971 38.000 -0.013 0.000 1.389 62 I HN 0.024 nan 8.210 nan 0.000 0.484 63 R N 4.693 125.205 120.500 0.019 0.000 2.590 63 R HA 0.083 4.423 4.340 -0.000 0.000 0.274 63 R C 0.890 177.221 176.300 0.053 0.000 1.061 63 R CA -0.351 55.765 56.100 0.026 0.000 1.081 63 R CB 0.458 30.777 30.300 0.032 0.000 0.984 63 R HN 0.514 nan 8.270 nan 0.000 0.448 64 K N 1.755 122.178 120.400 0.037 0.000 2.002 64 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 64 K C 1.904 178.561 176.600 0.095 0.000 1.048 64 K CA 1.095 57.417 56.287 0.059 0.000 0.930 64 K CB -0.393 32.125 32.500 0.030 0.000 0.714 64 K HN 0.319 nan 8.250 nan 0.000 0.438 65 L N 1.806 123.064 121.223 0.058 0.000 2.017 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 65 L C -1.101 175.795 176.870 0.044 0.000 1.073 65 L CA 1.760 56.625 54.840 0.042 0.000 0.745 65 L CB -1.449 40.624 42.059 0.024 0.000 0.894 65 L HN 0.046 nan 8.230 nan 0.000 0.432 66 P HA -0.216 nan 4.420 nan 0.000 0.215 66 P C 1.695 179.027 177.300 0.054 0.000 1.153 66 P CA 1.543 64.667 63.100 0.040 0.000 0.853 66 P CB -0.248 31.482 31.700 0.050 0.000 0.788 67 F N 0.386 120.314 119.950 -0.036 0.000 2.171 67 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 67 F C 2.440 178.195 175.800 -0.075 0.000 1.090 67 F CA 1.516 59.489 58.000 -0.045 0.000 1.293 67 F CB -0.618 38.361 39.000 -0.035 0.000 1.013 67 F HN -0.123 nan 8.300 nan 0.000 0.486 68 Q N 0.116 119.952 119.800 0.059 0.000 2.124 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 68 Q C 2.309 178.190 176.000 -0.199 0.000 0.977 68 Q CA 1.533 57.284 55.803 -0.086 0.000 0.850 68 Q CB -0.085 28.642 28.738 -0.018 0.000 0.901 68 Q HN 0.408 nan 8.270 nan 0.000 0.429 69 R N -0.171 120.246 120.500 -0.138 0.000 2.092 69 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 69 R C 2.342 178.527 176.300 -0.191 0.000 1.119 69 R CA 0.951 56.969 56.100 -0.136 0.000 0.970 69 R CB -0.275 29.977 30.300 -0.081 0.000 0.864 69 R HN 0.251 nan 8.270 nan 0.000 0.440 70 L N 0.747 121.818 121.223 -0.253 0.000 2.056 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 70 L C 2.059 178.715 176.870 -0.355 0.000 1.078 70 L CA 1.520 56.186 54.840 -0.290 0.000 0.749 70 L CB -0.333 41.522 42.059 -0.340 0.000 0.901 70 L HN -0.124 nan 8.230 nan 0.000 0.433 71 V N 0.085 119.691 119.914 -0.512 0.000 2.287 71 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 71 V C 2.757 178.635 176.094 -0.359 0.000 1.053 71 V CA 2.231 64.243 62.300 -0.480 0.000 1.027 71 V CB -0.636 30.823 31.823 -0.606 0.000 0.646 71 V HN 0.465 nan 8.190 nan 0.000 0.447 72 R N -0.364 119.923 120.500 -0.355 0.000 2.081 72 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 72 R C 2.400 178.647 176.300 -0.089 0.000 1.131 72 R CA 1.812 57.798 56.100 -0.191 0.000 0.960 72 R CB -0.345 29.870 30.300 -0.140 0.000 0.856 72 R HN 0.678 nan 8.270 nan 0.000 0.436 73 E N 1.096 121.221 120.200 -0.126 0.000 2.051 73 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 73 E C 1.957 178.479 176.600 -0.130 0.000 0.991 73 E CA 1.191 57.526 56.400 -0.108 0.000 0.799 73 E CB -0.036 29.594 29.700 -0.117 0.000 0.748 73 E HN 0.285 nan 8.360 nan 0.000 0.449 74 I N 1.056 121.530 120.570 -0.160 0.000 2.226 74 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 74 I C 2.637 178.633 176.117 -0.202 0.000 1.100 74 I CA 1.068 62.234 61.300 -0.223 0.000 1.374 74 I CB -0.362 37.535 38.000 -0.171 0.000 1.057 74 I HN 0.206 nan 8.210 nan 0.000 0.413 75 A N 0.103 122.942 122.820 0.031 0.000 1.902 75 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 75 A C 2.317 179.997 177.584 0.160 0.000 1.181 75 A CA 1.903 54.092 52.037 0.253 0.000 0.623 75 A CB -0.773 18.496 19.000 0.450 0.000 0.818 75 A HN 0.523 nan 8.150 nan 0.000 0.443 76 Q N -0.440 119.403 119.800 0.072 0.000 2.135 76 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 76 Q C 1.088 177.083 176.000 -0.008 0.000 0.981 76 Q CA 1.919 57.746 55.803 0.041 0.000 0.856 76 Q CB -0.203 28.541 28.738 0.011 0.000 0.902 76 Q HN 0.588 nan 8.270 nan 0.000 0.425 77 D N -0.633 119.700 120.400 -0.112 0.000 2.264 77 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 77 D C 1.350 177.575 176.300 -0.124 0.000 0.966 77 D CA 0.909 54.805 54.000 -0.172 0.000 0.864 77 D CB -0.115 40.504 40.800 -0.301 0.000 0.933 77 D HN 0.359 nan 8.370 nan 0.000 0.499 78 F N -0.110 119.845 119.950 0.010 0.000 2.262 78 F HA 0.034 4.561 4.527 -0.000 0.000 0.292 78 F C 1.042 176.845 175.800 0.004 0.000 1.081 78 F CA 0.024 58.028 58.000 0.006 0.000 1.355 78 F CB 0.499 39.505 39.000 0.011 0.000 1.069 78 F HN -0.254 nan 8.300 nan 0.000 0.506 79 K N 0.673 121.199 120.400 0.211 0.000 2.588 79 K HA 0.204 4.524 4.320 -0.000 0.000 0.250 79 K C -0.482 176.164 176.600 0.077 0.000 0.972 79 K CA -0.539 55.815 56.287 0.111 0.000 0.821 79 K CB 0.839 33.388 32.500 0.081 0.000 1.249 79 K HN 0.063 nan 8.250 nan 0.000 0.442 80 T N 0.569 115.152 114.554 0.049 0.000 2.813 80 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 80 T C -0.273 174.445 174.700 0.031 0.000 1.036 80 T CA 0.159 62.281 62.100 0.037 0.000 1.044 80 T CB 0.285 69.167 68.868 0.024 0.000 0.993 80 T HN 0.687 nan 8.240 nan 0.000 0.535 81 D N -0.662 119.757 120.400 0.030 0.000 3.012 81 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 81 D C -0.229 176.080 176.300 0.015 0.000 1.167 81 D CA 0.509 54.522 54.000 0.022 0.000 0.854 81 D CB -1.669 39.138 40.800 0.011 0.000 1.107 81 D HN 0.588 nan 8.370 nan 0.000 0.421 82 L N -0.168 121.071 121.223 0.028 0.000 2.399 82 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 82 L C 1.246 178.128 176.870 0.019 0.000 1.114 82 L CA -0.220 54.608 54.840 -0.021 0.000 0.804 82 L CB 0.913 42.941 42.059 -0.053 0.000 1.146 82 L HN -0.201 nan 8.230 nan 0.000 0.451 83 R N 1.018 121.483 120.500 -0.059 0.000 2.873 83 R HA 0.666 5.006 4.340 -0.000 0.000 0.264 83 R C -1.553 174.697 176.300 -0.083 0.000 1.026 83 R CA -0.658 55.460 56.100 0.030 0.000 1.002 83 R CB 1.884 32.191 30.300 0.012 0.000 1.174 83 R HN 0.255 nan 8.270 nan 0.000 0.488 84 F N 0.469 120.429 119.950 0.017 0.000 2.556 84 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 84 F C 0.162 175.976 175.800 0.023 0.000 1.106 84 F CA -0.704 57.310 58.000 0.022 0.000 0.911 84 F CB 2.130 41.147 39.000 0.028 0.000 1.190 84 F HN 0.203 nan 8.300 nan 0.000 0.448 85 Q N 0.998 120.900 119.800 0.169 0.000 2.392 85 Q HA 0.109 4.449 4.340 -0.000 0.000 0.262 85 Q C 1.189 177.287 176.000 0.164 0.000 1.003 85 Q CA 0.373 56.249 55.803 0.122 0.000 0.888 85 Q CB 1.246 30.030 28.738 0.078 0.000 1.260 85 Q HN 0.885 nan 8.270 nan 0.000 0.435 86 S N 0.260 116.028 115.700 0.114 0.000 2.402 86 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 86 S C 1.829 176.486 174.600 0.095 0.000 1.021 86 S CA 1.407 59.667 58.200 0.101 0.000 0.974 86 S CB -0.228 63.013 63.200 0.068 0.000 0.800 86 S HN 0.684 nan 8.310 nan 0.000 0.484 87 S N 2.094 117.844 115.700 0.083 0.000 2.447 87 S HA 0.204 4.674 4.470 -0.000 0.000 0.233 87 S C 2.004 176.663 174.600 0.098 0.000 1.006 87 S CA 0.625 58.869 58.200 0.072 0.000 0.957 87 S CB -0.770 62.462 63.200 0.054 0.000 0.773 87 S HN 0.792 nan 8.310 nan 0.000 0.507 88 A N 1.637 124.543 122.820 0.142 0.000 1.898 88 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 88 A C 2.362 180.076 177.584 0.217 0.000 1.181 88 A CA 1.514 53.669 52.037 0.197 0.000 0.620 88 A CB -0.984 18.189 19.000 0.288 0.000 0.819 88 A HN 0.444 nan 8.150 nan 0.000 0.442 89 V N -0.082 119.948 119.914 0.193 0.000 2.358 89 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 89 V C 2.618 178.801 176.094 0.148 0.000 1.047 89 V CA 1.834 64.215 62.300 0.135 0.000 1.035 89 V CB -0.686 31.170 31.823 0.055 0.000 0.658 89 V HN 0.471 nan 8.190 nan 0.000 0.452 90 M N 0.121 119.776 119.600 0.091 0.000 2.175 90 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 90 M C 2.395 178.712 176.300 0.028 0.000 1.063 90 M CA 1.963 57.284 55.300 0.035 0.000 1.119 90 M CB -1.622 30.993 32.600 0.026 0.000 1.377 90 M HN 0.391 nan 8.290 nan 0.000 0.415 91 A N 0.395 123.253 122.820 0.064 0.000 1.877 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 91 A C 2.349 179.977 177.584 0.075 0.000 1.186 91 A CA 1.346 53.419 52.037 0.060 0.000 0.620 91 A CB -0.943 18.100 19.000 0.072 0.000 0.822 91 A HN 0.461 nan 8.150 nan 0.000 0.443 92 L N -1.052 120.253 121.223 0.137 0.000 2.083 92 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 92 L C 2.910 179.883 176.870 0.173 0.000 1.083 92 L CA 1.844 56.808 54.840 0.206 0.000 0.752 92 L CB -0.445 41.795 42.059 0.301 0.000 0.899 92 L HN 0.580 nan 8.230 nan 0.000 0.433 93 Q N -0.319 119.464 119.800 -0.028 0.000 2.079 93 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 93 Q C 2.146 177.961 176.000 -0.308 0.000 0.974 93 Q CA 1.137 56.559 55.803 -0.634 0.000 0.840 93 Q CB 0.204 28.439 28.738 -0.838 0.000 0.898 93 Q HN 0.382 nan 8.270 nan 0.000 0.430 94 E N 0.199 120.316 120.200 -0.138 0.000 2.051 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 94 E C 1.865 178.450 176.600 -0.025 0.000 0.991 94 E CA 1.199 57.555 56.400 -0.072 0.000 0.799 94 E CB -0.241 29.441 29.700 -0.030 0.000 0.748 94 E HN 0.455 nan 8.360 nan 0.000 0.449 95 A N 0.960 123.786 122.820 0.010 0.000 1.902 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 95 A C 2.511 180.148 177.584 0.089 0.000 1.181 95 A CA 1.784 53.851 52.037 0.051 0.000 0.623 95 A CB -0.475 18.559 19.000 0.056 0.000 0.818 95 A HN 0.167 nan 8.150 nan 0.000 0.443 96 S N -0.249 115.503 115.700 0.086 0.000 2.368 96 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 96 S C 1.861 176.540 174.600 0.132 0.000 1.030 96 S CA 1.469 59.760 58.200 0.153 0.000 0.999 96 S CB -0.295 63.050 63.200 0.243 0.000 0.844 96 S HN 0.688 nan 8.310 nan 0.000 0.459 97 E N 1.178 121.384 120.200 0.010 0.000 2.106 97 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 97 E C 2.360 178.981 176.600 0.035 0.000 0.984 97 E CA 0.899 57.303 56.400 0.005 0.000 0.806 97 E CB -0.225 29.436 29.700 -0.066 0.000 0.750 97 E HN 0.498 nan 8.360 nan 0.000 0.458 98 A N 1.013 123.858 122.820 0.042 0.000 1.933 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 98 A C 2.031 179.649 177.584 0.056 0.000 1.175 98 A CA 1.266 53.329 52.037 0.043 0.000 0.628 98 A CB -0.702 18.325 19.000 0.045 0.000 0.814 98 A HN 0.397 nan 8.150 nan 0.000 0.444 99 Y N 0.571 120.864 120.300 -0.011 0.000 2.145 99 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 99 Y C 1.902 177.770 175.900 -0.054 0.000 1.145 99 Y CA 1.885 59.971 58.100 -0.023 0.000 1.148 99 Y CB -0.352 38.099 38.460 -0.014 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.115 120.008 121.223 -0.166 0.000 2.056 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 100 L C 2.412 179.149 176.870 -0.222 0.000 1.078 100 L CA 1.111 55.763 54.840 -0.314 0.000 0.749 100 L CB -0.795 41.237 42.059 -0.045 0.000 0.901 100 L HN 0.128 nan 8.230 nan 0.000 0.433 101 V N 0.253 120.154 119.914 -0.021 0.000 2.287 101 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 101 V C 2.762 178.855 176.094 -0.001 0.000 1.053 101 V CA 1.939 64.284 62.300 0.076 0.000 1.027 101 V CB -0.860 30.995 31.823 0.053 0.000 0.646 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 A N -0.430 122.336 122.820 -0.089 0.000 1.933 102 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 102 A C 2.140 179.621 177.584 -0.171 0.000 1.175 102 A CA 2.000 53.977 52.037 -0.100 0.000 0.628 102 A CB -0.516 18.430 19.000 -0.091 0.000 0.814 102 A HN 0.469 nan 8.150 nan 0.000 0.444 103 L N -1.476 119.531 121.223 -0.360 0.000 2.093 103 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 103 L C 2.120 178.815 176.870 -0.291 0.000 1.085 103 L CA 1.703 56.290 54.840 -0.422 0.000 0.755 103 L CB -0.694 40.927 42.059 -0.730 0.000 0.904 103 L HN 0.396 nan 8.230 nan 0.000 0.435 104 F N 0.085 119.953 119.950 -0.137 0.000 2.216 104 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 104 F C 2.339 178.103 175.800 -0.061 0.000 1.085 104 F CA 1.183 59.134 58.000 -0.082 0.000 1.326 104 F CB -0.120 38.839 39.000 -0.069 0.000 1.027 104 F HN 0.194 nan 8.300 nan 0.000 0.497 105 E N 0.182 120.443 120.200 0.101 0.000 2.077 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 105 E C 1.648 178.263 176.600 0.026 0.000 0.989 105 E CA 1.439 57.871 56.400 0.054 0.000 0.800 105 E CB -0.145 29.569 29.700 0.023 0.000 0.746 105 E HN 0.329 nan 8.360 nan 0.000 0.452 106 D N -0.073 120.320 120.400 -0.012 0.000 2.144 106 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 106 D C 1.939 178.236 176.300 -0.006 0.000 0.978 106 D CA 1.170 55.156 54.000 -0.023 0.000 0.833 106 D CB -0.429 40.339 40.800 -0.055 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.470 107 T N 0.670 115.227 114.554 0.006 0.000 2.746 107 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 107 T C 1.746 176.486 174.700 0.066 0.000 1.039 107 T CA 1.257 63.380 62.100 0.039 0.000 1.142 107 T CB -0.286 68.632 68.868 0.083 0.000 0.866 107 T HN 0.057 nan 8.240 nan 0.000 0.444 108 N N 0.799 119.548 118.700 0.081 0.000 2.120 108 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 108 N C 1.608 177.148 175.510 0.050 0.000 1.024 108 N CA 0.793 53.882 53.050 0.064 0.000 0.852 108 N CB -0.515 38.007 38.487 0.058 0.000 1.003 108 N HN 0.092 nan 8.380 nan 0.000 0.424 109 L N 0.283 121.530 121.223 0.039 0.000 2.079 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 109 L C 2.363 179.265 176.870 0.053 0.000 1.081 109 L CA 1.058 55.919 54.840 0.036 0.000 0.752 109 L CB -1.142 40.923 42.059 0.011 0.000 0.896 109 L HN 0.323 nan 8.230 nan 0.000 0.433 110 C N -1.522 117.802 119.300 0.040 0.000 2.440 110 C HA -0.067 4.393 4.460 -0.000 0.000 0.278 110 C C 2.944 177.992 174.990 0.097 0.000 1.295 110 C CA 0.430 59.481 59.018 0.056 0.000 1.738 110 C CB -1.236 26.519 27.740 0.025 0.000 1.987 110 C HN 0.615 nan 8.230 nan 0.000 0.492 111 A N 0.574 123.438 122.820 0.073 0.000 1.877 111 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 111 A C 2.010 179.633 177.584 0.065 0.000 1.186 111 A CA 1.567 53.641 52.037 0.063 0.000 0.620 111 A CB -0.599 18.431 19.000 0.050 0.000 0.822 111 A HN 0.580 nan 8.150 nan 0.000 0.443 112 I N -1.377 119.234 120.570 0.069 0.000 2.286 112 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 112 I C 2.461 178.627 176.117 0.082 0.000 1.115 112 I CA 1.718 63.054 61.300 0.061 0.000 1.392 112 I CB -0.404 37.629 38.000 0.056 0.000 1.065 112 I HN 0.544 nan 8.210 nan 0.000 0.418 113 H N 1.183 120.258 119.070 0.009 0.000 2.387 113 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 113 H C 1.924 177.257 175.328 0.007 0.000 1.099 113 H CA 1.606 57.658 56.048 0.008 0.000 1.315 113 H CB 0.096 29.862 29.762 0.007 0.000 1.380 113 H HN 0.307 nan 8.280 nan 0.000 0.513 114 A N -0.031 122.811 122.820 0.037 0.000 2.302 114 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 114 A C 0.568 178.134 177.584 -0.031 0.000 1.243 114 A CA 0.348 52.373 52.037 -0.021 0.000 0.856 114 A CB -0.289 18.733 19.000 0.036 0.000 0.893 114 A HN 0.541 nan 8.150 nan 0.000 0.491 115 K N -1.095 119.286 120.400 -0.032 0.000 3.192 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.278 115 K C -0.258 176.339 176.600 -0.005 0.000 1.164 115 K CA 0.884 57.157 56.287 -0.023 0.000 0.816 115 K CB -1.260 31.218 32.500 -0.036 0.000 1.256 115 K HN 0.659 nan 8.250 nan 0.000 0.497 116 R N -0.330 120.174 120.500 0.008 0.000 2.892 116 R HA 0.444 4.784 4.340 -0.000 0.000 0.265 116 R C 1.093 177.403 176.300 0.015 0.000 1.025 116 R CA -0.226 55.881 56.100 0.012 0.000 0.982 116 R CB 1.539 31.849 30.300 0.017 0.000 1.185 116 R HN 0.050 nan 8.270 nan 0.000 0.484 117 V N -3.146 116.775 119.914 0.012 0.000 3.477 117 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 117 V C 0.063 176.163 176.094 0.010 0.000 1.433 117 V CA -0.002 62.304 62.300 0.011 0.000 1.052 117 V CB 1.086 32.912 31.823 0.006 0.000 0.895 117 V HN 0.551 nan 8.190 nan 0.000 0.438 118 T N 4.674 119.235 114.554 0.012 0.000 2.758 118 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 118 T C 0.022 174.736 174.700 0.023 0.000 0.981 118 T CA -0.135 61.972 62.100 0.011 0.000 0.965 118 T CB 1.473 70.346 68.868 0.010 0.000 0.927 118 T HN 0.535 nan 8.240 nan 0.000 0.448 119 I N 1.341 121.927 120.570 0.027 0.000 2.638 119 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 119 I C -0.230 175.918 176.117 0.052 0.000 1.088 119 I CA -0.513 60.818 61.300 0.052 0.000 1.397 119 I CB 0.519 38.572 38.000 0.087 0.000 1.414 119 I HN 0.472 nan 8.210 nan 0.000 0.566 120 M N 4.565 124.199 119.600 0.057 0.000 2.658 120 M HA 0.403 4.883 4.480 -0.000 0.000 0.295 120 M C -2.018 174.314 176.300 0.053 0.000 1.248 120 M CA -1.438 53.891 55.300 0.049 0.000 0.843 120 M CB 2.209 34.830 32.600 0.036 0.000 1.749 120 M HN 0.252 nan 8.290 nan 0.000 0.464 121 P HA -0.213 nan 4.420 nan 0.000 0.216 121 P C 0.653 177.971 177.300 0.031 0.000 1.150 121 P CA 1.562 64.686 63.100 0.040 0.000 0.843 121 P CB -0.106 31.614 31.700 0.033 0.000 0.787 122 K N -1.051 119.367 120.400 0.030 0.000 2.211 122 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 122 K C 1.253 177.869 176.600 0.026 0.000 1.050 122 K CA 1.454 57.757 56.287 0.026 0.000 0.945 122 K CB -0.668 31.848 32.500 0.026 0.000 0.732 122 K HN 0.102 nan 8.250 nan 0.000 0.451 123 D N 1.589 122.009 120.400 0.033 0.000 2.123 123 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 123 D C 2.100 178.410 176.300 0.017 0.000 0.976 123 D CA 0.949 54.968 54.000 0.033 0.000 0.831 123 D CB -0.087 40.742 40.800 0.049 0.000 0.974 123 D HN 0.248 nan 8.370 nan 0.000 0.469 124 I N 1.038 121.618 120.570 0.016 0.000 2.226 124 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 124 I C 2.460 178.566 176.117 -0.018 0.000 1.100 124 I CA 1.178 62.467 61.300 -0.018 0.000 1.374 124 I CB -0.213 37.774 38.000 -0.023 0.000 1.057 124 I HN -0.030 nan 8.210 nan 0.000 0.413 125 Q N 0.144 119.944 119.800 -0.000 0.000 2.084 125 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 125 Q C 2.246 178.246 176.000 0.000 0.000 0.978 125 Q CA 1.514 57.319 55.803 0.003 0.000 0.844 125 Q CB -0.244 28.500 28.738 0.010 0.000 0.898 125 Q HN 0.377 nan 8.270 nan 0.000 0.426 126 L N 0.513 121.737 121.223 0.001 0.000 2.017 126 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 126 L C 2.133 178.994 176.870 -0.015 0.000 1.073 126 L CA 2.081 56.919 54.840 -0.004 0.000 0.745 126 L CB -0.806 41.253 42.059 0.000 0.000 0.894 126 L HN 0.135 nan 8.230 nan 0.000 0.432 127 A N -0.310 122.497 122.820 -0.021 0.000 1.902 127 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 127 A C 2.418 179.987 177.584 -0.026 0.000 1.181 127 A CA 1.841 53.858 52.037 -0.033 0.000 0.623 127 A CB -0.567 18.404 19.000 -0.050 0.000 0.818 127 A HN 0.520 nan 8.150 nan 0.000 0.443 128 R N -1.161 119.328 120.500 -0.019 0.000 2.115 128 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 128 R C 2.472 178.777 176.300 0.007 0.000 1.111 128 R CA 1.388 57.490 56.100 0.003 0.000 0.976 128 R CB -0.247 30.062 30.300 0.015 0.000 0.870 128 R HN 0.593 nan 8.270 nan 0.000 0.445 129 R N 1.073 121.574 120.500 0.001 0.000 2.075 129 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 129 R C 2.081 178.379 176.300 -0.002 0.000 1.126 129 R CA 1.218 57.319 56.100 0.002 0.000 0.963 129 R CB -0.130 30.171 30.300 0.001 0.000 0.858 129 R HN 0.132 nan 8.270 nan 0.000 0.435 130 I N 0.415 120.979 120.570 -0.010 0.000 2.315 130 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 130 I C 2.247 178.359 176.117 -0.008 0.000 1.117 130 I CA 1.192 62.483 61.300 -0.014 0.000 1.404 130 I CB -0.178 37.805 38.000 -0.027 0.000 1.071 130 I HN 0.163 nan 8.210 nan 0.000 0.419 131 R N 0.726 121.224 120.500 -0.004 0.000 2.193 131 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 131 R C 1.530 177.838 176.300 0.013 0.000 1.110 131 R CA 0.918 57.022 56.100 0.006 0.000 0.988 131 R CB -0.251 30.060 30.300 0.017 0.000 0.871 131 R HN 0.555 nan 8.270 nan 0.000 0.458 132 G N 0.474 109.280 108.800 0.010 0.000 2.141 132 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.231 132 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.231 132 G C 0.481 175.390 174.900 0.015 0.000 0.984 132 G CA 0.354 45.460 45.100 0.010 0.000 0.660 132 G HN 0.432 nan 8.290 nan 0.000 0.525 133 E N -0.932 119.282 120.200 0.024 0.000 2.299 133 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 133 E C 2.599 179.212 176.600 0.021 0.000 0.998 133 E CA 0.408 56.826 56.400 0.029 0.000 0.851 133 E CB 0.075 29.810 29.700 0.058 0.000 0.795 133 E HN 0.300 nan 8.360 nan 0.000 0.492 134 R N -0.804 119.706 120.500 0.017 0.000 2.215 134 R HA 0.390 4.730 4.340 -0.000 0.000 0.190 134 R C 0.199 176.505 176.300 0.009 0.000 0.968 134 R CA 0.788 56.896 56.100 0.013 0.000 1.122 134 R CB 1.077 31.385 30.300 0.013 0.000 1.151 134 R HN 0.047 nan 8.270 nan 0.000 0.582 135 A N 0.000 122.824 122.820 0.007 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486