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 3cc4_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 1.961 117.656 115.700 -0.009 0.000 2.707 2 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 2 S C 1.410 176.002 174.600 -0.014 0.000 1.179 2 S CA -0.866 57.328 58.200 -0.009 0.000 0.992 2 S CB 1.647 64.844 63.200 -0.005 0.000 1.030 2 S HN 0.774 nan 8.310 nan 0.000 0.554 3 K N 0.659 121.051 120.400 -0.013 0.000 2.057 3 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 3 K C 2.094 178.676 176.600 -0.030 0.000 1.049 3 K CA 1.272 57.547 56.287 -0.020 0.000 0.931 3 K CB -0.302 32.191 32.500 -0.011 0.000 0.714 3 K HN 0.636 nan 8.250 nan 0.000 0.440 4 K N 0.608 121.000 120.400 -0.014 0.000 2.063 4 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 4 K C 2.038 178.623 176.600 -0.026 0.000 1.048 4 K CA 1.562 57.844 56.287 -0.007 0.000 0.928 4 K CB -0.019 32.490 32.500 0.015 0.000 0.713 4 K HN -0.092 nan 8.250 nan 0.000 0.442 5 K N 0.904 121.291 120.400 -0.021 0.000 2.365 5 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 5 K C 1.293 177.869 176.600 -0.040 0.000 1.045 5 K CA 1.159 57.432 56.287 -0.022 0.000 0.962 5 K CB 0.150 32.642 32.500 -0.012 0.000 0.759 5 K HN 0.039 nan 8.250 nan 0.000 0.469 6 R N -0.427 120.039 120.500 -0.057 0.000 2.334 6 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 6 R C 1.111 177.342 176.300 -0.116 0.000 0.905 6 R CA -0.009 56.051 56.100 -0.067 0.000 1.064 6 R CB 0.363 30.633 30.300 -0.051 0.000 1.046 6 R HN 0.163 nan 8.270 nan 0.000 0.508 7 Q N 0.445 120.131 119.800 -0.190 0.000 2.311 7 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 7 Q C 0.342 176.124 176.000 -0.364 0.000 0.954 7 Q CA 0.676 56.237 55.803 -0.403 0.000 0.885 7 Q CB 0.164 28.439 28.738 -0.772 0.000 0.963 7 Q HN 0.064 nan 8.270 nan 0.000 0.471 8 R N 0.698 121.103 120.500 -0.158 0.000 2.446 8 R HA 0.163 4.502 4.340 -0.000 0.000 0.325 8 R C 0.899 177.180 176.300 -0.032 0.000 0.997 8 R CA 0.960 57.038 56.100 -0.038 0.000 1.010 8 R CB -0.206 30.093 30.300 -0.001 0.000 0.946 8 R HN 0.476 nan 8.270 nan 0.000 0.422 9 G N 1.114 109.913 108.800 -0.002 0.000 2.284 9 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.201 9 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.201 9 G C 0.833 175.732 174.900 -0.002 0.000 0.998 9 G CA 0.273 45.372 45.100 -0.001 0.000 0.651 9 G HN 0.563 nan 8.290 nan 0.000 0.489 10 S N 0.369 116.057 115.700 -0.020 0.000 2.489 10 S HA 0.176 4.646 4.470 -0.000 0.000 0.228 10 S C 1.633 176.262 174.600 0.049 0.000 0.995 10 S CA 1.534 59.729 58.200 -0.008 0.000 0.934 10 S CB 0.227 63.390 63.200 -0.061 0.000 0.771 10 S HN 1.564 nan 8.310 nan 0.000 0.522 11 R N 0.095 120.655 120.500 0.100 0.000 1.242 11 R HA -0.277 4.063 4.340 -0.000 0.000 0.031 11 R C 1.404 177.808 176.300 0.173 0.000 0.958 11 R CA 2.531 58.699 56.100 0.112 0.000 1.982 11 R CB -2.679 27.646 30.300 0.042 0.000 0.179 11 R HN 0.652 nan 8.270 nan 0.000 0.729 12 T N -2.126 112.517 114.554 0.148 0.000 3.100 12 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 12 T C 0.594 175.424 174.700 0.216 0.000 1.118 12 T CA 0.859 63.047 62.100 0.147 0.000 1.058 12 T CB -0.361 68.567 68.868 0.101 0.000 0.953 12 T HN 0.638 nan 8.240 nan 0.000 0.515 13 H N 1.072 120.156 119.070 0.023 0.000 2.741 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.305 13 H C 1.509 176.852 175.328 0.024 0.000 1.169 13 H CA 0.428 56.489 56.048 0.021 0.000 1.144 13 H CB -1.646 28.129 29.762 0.022 0.000 1.397 13 H HN 0.811 nan 8.280 nan 0.000 0.409 14 G N -1.396 107.462 108.800 0.097 0.000 2.179 14 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 14 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 14 G C 1.179 176.125 174.900 0.077 0.000 0.977 14 G CA 0.456 45.596 45.100 0.066 0.000 0.641 14 G HN 0.824 nan 8.290 nan 0.000 0.533 15 G N -0.206 108.652 108.800 0.095 0.000 2.920 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.208 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.208 15 G C 1.627 176.570 174.900 0.071 0.000 1.159 15 G CA 1.532 46.687 45.100 0.093 0.000 0.784 15 G HN 2.070 nan 8.290 nan 0.000 0.535 16 G N -0.193 108.643 108.800 0.060 0.000 2.496 16 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.243 16 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.243 16 G C 0.472 175.400 174.900 0.047 0.000 1.176 16 G CA 0.273 45.401 45.100 0.047 0.000 0.940 16 G HN 1.198 nan 8.290 nan 0.000 0.573 17 S N 0.843 116.564 115.700 0.034 0.000 2.560 17 S HA 0.279 4.749 4.470 -0.000 0.000 0.284 17 S C 1.701 176.334 174.600 0.054 0.000 1.327 17 S CA 0.876 59.108 58.200 0.054 0.000 1.055 17 S CB 0.426 63.640 63.200 0.023 0.000 0.868 17 S HN 1.634 nan 8.310 nan 0.000 0.506 18 H N 4.035 123.090 119.070 -0.025 0.000 2.567 18 H HA 0.119 4.675 4.556 -0.000 0.000 0.276 18 H C 0.755 176.050 175.328 -0.055 0.000 1.016 18 H CA 1.009 57.038 56.048 -0.032 0.000 1.186 18 H CB -0.073 29.677 29.762 -0.019 0.000 1.351 18 H HN 0.673 nan 8.280 nan 0.000 0.605 19 K N 0.072 120.241 120.400 -0.385 0.000 2.404 19 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 19 K C 1.055 177.482 176.600 -0.289 0.000 1.023 19 K CA -0.062 55.988 56.287 -0.395 0.000 1.094 19 K CB 0.466 32.805 32.500 -0.267 0.000 0.841 19 K HN 0.230 nan 8.250 nan 0.000 0.523 20 N N 1.582 120.112 118.700 -0.284 0.000 2.124 20 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 20 N C 0.449 175.551 175.510 -0.681 0.000 1.050 20 N CA 0.885 53.637 53.050 -0.497 0.000 0.848 20 N CB -0.118 38.147 38.487 -0.370 0.000 1.027 20 N HN -0.000 nan 8.380 nan 0.000 0.435 21 R N 2.000 122.296 120.500 -0.340 0.000 3.572 21 R HA 0.110 4.450 4.340 -0.000 0.000 0.186 21 R C 0.677 176.929 176.300 -0.080 0.000 1.727 21 R CA 0.227 56.259 56.100 -0.113 0.000 1.267 21 R CB 0.133 30.439 30.300 0.009 0.000 1.318 21 R HN 0.239 nan 8.270 nan 0.000 0.718 22 R N -0.404 120.041 120.500 -0.092 0.000 2.261 22 R HA 0.366 4.705 4.340 -0.000 0.000 0.116 22 R C 1.160 177.466 176.300 0.009 0.000 1.533 22 R CA -0.329 55.740 56.100 -0.051 0.000 1.423 22 R CB -0.122 30.129 30.300 -0.081 0.000 1.225 22 R HN 0.405 nan 8.270 nan 0.000 0.476 23 G N -0.588 108.221 108.800 0.015 0.000 2.630 23 G HA2 0.318 4.277 3.960 -0.000 0.000 0.223 23 G HA3 0.318 4.277 3.960 -0.000 0.000 0.223 23 G C 0.562 175.499 174.900 0.063 0.000 1.434 23 G CA 0.209 45.329 45.100 0.033 0.000 1.057 23 G HN 0.490 nan 8.290 nan 0.000 0.570 24 A N -0.895 121.955 122.820 0.050 0.000 2.178 24 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 24 A C 2.377 180.005 177.584 0.072 0.000 1.157 24 A CA 1.925 53.996 52.037 0.057 0.000 0.689 24 A CB -0.782 18.244 19.000 0.043 0.000 0.787 24 A HN 0.924 nan 8.150 nan 0.000 0.465 25 G N -1.549 107.294 108.800 0.071 0.000 2.443 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 25 G C 1.447 176.420 174.900 0.123 0.000 1.131 25 G CA 1.149 46.291 45.100 0.071 0.000 0.775 25 G HN 0.679 nan 8.290 nan 0.000 0.547 26 H N 0.785 119.862 119.070 0.011 0.000 2.495 26 H HA 0.160 4.716 4.556 -0.000 0.000 0.287 26 H C 2.400 177.743 175.328 0.025 0.000 1.033 26 H CA 0.774 56.829 56.048 0.011 0.000 1.307 26 H CB 0.120 29.883 29.762 0.002 0.000 1.401 26 H HN 0.295 nan 8.280 nan 0.000 0.555 27 R N -1.205 119.320 120.500 0.041 0.000 2.312 27 R HA 0.194 4.534 4.340 -0.000 0.000 0.205 27 R C 0.866 177.198 176.300 0.053 0.000 0.904 27 R CA 0.520 56.612 56.100 -0.014 0.000 1.052 27 R CB 0.704 31.005 30.300 0.002 0.000 1.014 27 R HN 0.378 nan 8.270 nan 0.000 0.503 28 G N 0.957 109.821 108.800 0.108 0.000 2.137 28 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 28 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 28 G C 0.334 175.383 174.900 0.249 0.000 1.002 28 G CA 0.016 45.245 45.100 0.215 0.000 0.702 28 G HN 0.753 nan 8.290 nan 0.000 0.515 29 G N -1.766 107.113 108.800 0.132 0.000 2.497 29 G HA2 0.257 4.216 3.960 -0.000 0.000 0.686 29 G HA3 0.257 4.216 3.960 -0.000 0.000 0.686 29 G C -0.441 174.500 174.900 0.068 0.000 1.288 29 G CA -0.095 45.067 45.100 0.104 0.000 0.899 29 G HN 0.801 nan 8.290 nan 0.000 0.608 30 R N 0.640 121.171 120.500 0.051 0.000 2.347 30 R HA 0.502 4.842 4.340 -0.000 0.000 0.304 30 R C 1.476 177.795 176.300 0.031 0.000 1.072 30 R CA 1.558 57.680 56.100 0.036 0.000 0.980 30 R CB 0.793 31.111 30.300 0.029 0.000 0.986 30 R HN 2.300 nan 8.270 nan 0.000 0.448 31 G N 2.856 111.672 108.800 0.026 0.000 2.565 31 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.295 31 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.295 31 G C 0.228 175.148 174.900 0.034 0.000 1.165 31 G CA 0.344 45.460 45.100 0.026 0.000 0.977 31 G HN 0.641 nan 8.290 nan 0.000 0.546 32 D N 2.578 123.000 120.400 0.036 0.000 2.352 32 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 32 D C 1.351 177.641 176.300 -0.017 0.000 1.148 32 D CA 0.884 54.912 54.000 0.045 0.000 0.844 32 D CB -0.481 40.355 40.800 0.060 0.000 0.933 32 D HN 0.843 nan 8.370 nan 0.000 0.507 33 A N -0.467 122.352 122.820 -0.003 0.000 2.546 33 A HA 0.416 4.735 4.320 -0.000 0.000 0.243 33 A C 1.508 179.045 177.584 -0.079 0.000 1.063 33 A CA 0.686 52.721 52.037 -0.002 0.000 0.757 33 A CB 0.023 19.056 19.000 0.055 0.000 0.991 33 A HN 0.372 nan 8.150 nan 0.000 0.503 34 G N 2.393 111.142 108.800 -0.085 0.000 2.147 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 34 G C 0.694 175.411 174.900 -0.306 0.000 1.005 34 G CA 0.751 45.715 45.100 -0.227 0.000 0.713 34 G HN 1.534 nan 8.290 nan 0.000 0.515 35 R N 0.488 120.799 120.500 -0.314 0.000 2.341 35 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 35 R C 1.541 177.653 176.300 -0.314 0.000 1.082 35 R CA 2.056 57.801 56.100 -0.592 0.000 1.017 35 R CB -0.186 29.661 30.300 -0.756 0.000 0.860 35 R HN 0.483 nan 8.270 nan 0.000 0.473 36 D N -1.612 118.709 120.400 -0.133 0.000 2.502 36 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 36 D C 0.634 176.936 176.300 0.003 0.000 1.137 36 D CA -0.179 53.795 54.000 -0.043 0.000 0.827 36 D CB 0.240 41.004 40.800 -0.060 0.000 1.141 36 D HN -0.038 nan 8.370 nan 0.000 0.517 37 K N 0.923 121.350 120.400 0.044 0.000 3.216 37 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 37 K C 2.080 178.843 176.600 0.271 0.000 1.115 37 K CA 0.609 56.981 56.287 0.141 0.000 1.370 37 K CB -1.067 31.564 32.500 0.220 0.000 1.892 37 K HN 0.212 nan 8.250 nan 0.000 0.473 38 H N 0.935 120.096 119.070 0.152 0.000 2.502 38 H HA 0.167 4.723 4.556 -0.000 0.000 0.283 38 H C -0.012 175.447 175.328 0.217 0.000 1.015 38 H CA 0.780 56.939 56.048 0.186 0.000 1.298 38 H CB 0.137 29.966 29.762 0.112 0.000 1.411 38 H HN 0.310 nan 8.280 nan 0.000 0.556 39 E N 0.881 121.000 120.200 -0.134 0.000 2.815 39 E HA 0.104 4.453 4.350 -0.000 0.000 0.211 39 E C 0.412 177.032 176.600 0.033 0.000 1.004 39 E CA -0.478 55.897 56.400 -0.041 0.000 1.173 39 E CB -0.035 29.576 29.700 -0.149 0.000 1.163 39 E HN 0.456 nan 8.360 nan 0.000 0.449 40 F N -0.022 119.897 119.950 -0.052 0.000 2.269 40 F HA -0.056 4.470 4.527 -0.000 0.000 0.301 40 F C 1.047 176.857 175.800 0.016 0.000 1.082 40 F CA 0.371 58.309 58.000 -0.104 0.000 1.360 40 F CB -0.559 38.326 39.000 -0.191 0.000 1.041 40 F HN 0.013 nan 8.300 nan 0.000 0.512 41 H N 2.680 121.338 119.070 -0.686 0.000 3.094 41 H HA -0.040 4.516 4.556 -0.000 0.000 0.320 41 H C 0.458 175.693 175.328 -0.154 0.000 1.000 41 H CA 0.914 56.652 56.048 -0.517 0.000 1.413 41 H CB -0.236 29.212 29.762 -0.523 0.000 1.405 41 H HN 0.481 nan 8.280 nan 0.000 0.586 42 N N 0.462 119.161 118.700 -0.001 0.000 2.753 42 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 42 N C -0.751 174.713 175.510 -0.076 0.000 1.097 42 N CA 0.484 53.514 53.050 -0.033 0.000 0.786 42 N CB -1.174 37.268 38.487 -0.075 0.000 1.137 42 N HN 0.645 nan 8.380 nan 0.000 0.566 43 H N 0.558 119.629 119.070 0.001 0.000 2.472 43 H HA 0.312 4.868 4.556 -0.000 0.000 0.335 43 H C 0.082 175.425 175.328 0.025 0.000 1.136 43 H CA -0.469 55.586 56.048 0.011 0.000 1.264 43 H CB 0.870 30.645 29.762 0.020 0.000 1.486 43 H HN 0.081 nan 8.280 nan 0.000 0.517 44 E N 4.115 124.404 120.200 0.147 0.000 2.360 44 E HA 0.071 4.421 4.350 -0.000 0.000 0.269 44 E C -1.923 174.736 176.600 0.099 0.000 1.022 44 E CA -1.714 54.741 56.400 0.092 0.000 0.887 44 E CB 0.429 30.165 29.700 0.060 0.000 0.990 44 E HN 0.476 nan 8.360 nan 0.000 0.426 45 P HA -0.028 nan 4.420 nan 0.000 0.269 45 P C -0.288 177.032 177.300 0.034 0.000 1.217 45 P CA 0.120 63.251 63.100 0.051 0.000 0.783 45 P CB 0.659 32.382 31.700 0.038 0.000 0.898 46 L N 0.823 122.056 121.223 0.016 0.000 2.452 46 L HA 0.514 4.854 4.340 -0.000 0.000 0.267 46 L C 1.288 178.162 176.870 0.008 0.000 1.188 46 L CA 0.812 55.656 54.840 0.006 0.000 0.821 46 L CB -0.190 41.864 42.059 -0.009 0.000 1.102 46 L HN 0.851 nan 8.230 nan 0.000 0.470 47 G N 1.724 110.529 108.800 0.008 0.000 2.355 47 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.619 47 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.619 47 G C -1.587 173.322 174.900 0.015 0.000 1.337 47 G CA -0.956 44.150 45.100 0.010 0.000 0.993 47 G HN 0.458 nan 8.290 nan 0.000 0.599 48 K N -0.350 120.061 120.400 0.018 0.000 2.164 48 K HA 0.744 5.064 4.320 -0.000 0.000 0.258 48 K C -0.557 176.061 176.600 0.030 0.000 0.951 48 K CA -0.641 55.661 56.287 0.024 0.000 0.844 48 K CB 1.947 34.462 32.500 0.027 0.000 1.099 48 K HN 0.557 nan 8.250 nan 0.000 0.435 49 S N 1.239 116.961 115.700 0.037 0.000 2.677 49 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 49 S C -0.332 174.306 174.600 0.063 0.000 1.159 49 S CA 0.311 58.537 58.200 0.044 0.000 1.001 49 S CB 0.815 64.035 63.200 0.032 0.000 1.032 49 S HN 0.965 nan 8.310 nan 0.000 0.487 50 G N 3.637 112.498 108.800 0.102 0.000 2.698 50 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.233 50 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.233 50 G C -0.614 174.439 174.900 0.254 0.000 1.352 50 G CA 0.224 45.434 45.100 0.184 0.000 0.879 50 G HN 1.827 nan 8.290 nan 0.000 0.567 51 F N -2.033 117.919 119.950 0.003 0.000 2.664 51 F HA 0.916 5.443 4.527 -0.000 0.000 0.317 51 F C -0.503 175.299 175.800 0.003 0.000 1.108 51 F CA -1.434 56.567 58.000 0.003 0.000 0.957 51 F CB 1.632 40.634 39.000 0.003 0.000 1.365 51 F HN 0.580 nan 8.300 nan 0.000 0.475 52 K N 1.540 121.802 120.400 -0.230 0.000 2.371 52 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 52 K C -1.103 175.384 176.600 -0.188 0.000 0.934 52 K CA -0.989 55.106 56.287 -0.319 0.000 0.798 52 K CB 2.632 35.053 32.500 -0.131 0.000 1.204 52 K HN 0.625 nan 8.250 nan 0.000 0.427 53 R N 2.279 122.643 120.500 -0.227 0.000 2.457 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.284 53 R C -2.213 174.076 176.300 -0.018 0.000 1.024 53 R CA -1.843 54.234 56.100 -0.039 0.000 1.025 53 R CB 0.502 30.780 30.300 -0.036 0.000 1.063 53 R HN 0.383 nan 8.270 nan 0.000 0.493 54 P HA -0.057 nan 4.420 nan 0.000 0.264 54 P C -0.247 177.054 177.300 0.001 0.000 1.193 54 P CA 0.264 63.372 63.100 0.012 0.000 0.763 54 P CB 0.658 32.374 31.700 0.025 0.000 0.810 55 Q N 2.509 122.305 119.800 -0.007 0.000 2.268 55 Q HA -0.214 4.126 4.340 -0.000 0.000 0.210 55 Q C 1.544 177.542 176.000 -0.004 0.000 0.988 55 Q CA 1.740 57.537 55.803 -0.011 0.000 0.883 55 Q CB -0.303 28.427 28.738 -0.014 0.000 0.911 55 Q HN 0.633 nan 8.270 nan 0.000 0.430 56 K N -0.547 119.854 120.400 0.003 0.000 2.444 56 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 56 K C 1.072 177.679 176.600 0.013 0.000 1.024 56 K CA 0.466 56.757 56.287 0.007 0.000 1.077 56 K CB 0.547 33.052 32.500 0.007 0.000 0.833 56 K HN -0.040 nan 8.250 nan 0.000 0.517 57 V N 0.999 120.921 119.914 0.015 0.000 3.483 57 V HA 0.073 4.193 4.120 -0.000 0.000 0.301 57 V C 0.166 176.274 176.094 0.022 0.000 1.389 57 V CA -0.148 62.165 62.300 0.022 0.000 1.101 57 V CB -0.305 31.536 31.823 0.030 0.000 0.971 57 V HN 0.266 nan 8.190 nan 0.000 0.434 58 Q N 1.027 120.835 119.800 0.012 0.000 2.257 58 Q HA 0.451 4.791 4.340 -0.000 0.000 0.255 58 Q C -0.509 175.500 176.000 0.015 0.000 0.920 58 Q CA -0.118 55.690 55.803 0.007 0.000 0.927 58 Q CB 1.849 30.578 28.738 -0.013 0.000 1.229 58 Q HN 0.530 nan 8.270 nan 0.000 0.433 59 E N 1.739 121.956 120.200 0.028 0.000 2.191 59 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 59 E C -0.966 175.623 176.600 -0.018 0.000 0.972 59 E CA -0.417 56.009 56.400 0.042 0.000 0.804 59 E CB 1.639 31.421 29.700 0.137 0.000 1.110 59 E HN 0.377 nan 8.360 nan 0.000 0.394 60 E N 2.176 122.338 120.200 -0.063 0.000 2.141 60 E HA 0.420 4.770 4.350 -0.000 0.000 0.259 60 E C -1.476 174.975 176.600 -0.248 0.000 0.883 60 E CA -0.656 55.669 56.400 -0.125 0.000 0.744 60 E CB 1.081 30.730 29.700 -0.086 0.000 1.150 60 E HN 0.565 nan 8.360 nan 0.000 0.420 61 A N 3.196 125.781 122.820 -0.391 0.000 2.309 61 A HA 0.652 4.971 4.320 -0.000 0.000 0.298 61 A C -0.150 177.221 177.584 -0.355 0.000 1.165 61 A CA -0.269 51.384 52.037 -0.641 0.000 0.821 61 A CB 1.081 19.488 19.000 -0.988 0.000 1.102 61 A HN 0.642 nan 8.150 nan 0.000 0.500 62 A N 2.710 125.350 122.820 -0.300 0.000 2.302 62 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 62 A C 0.687 178.173 177.584 -0.163 0.000 1.235 62 A CA 0.215 52.146 52.037 -0.178 0.000 0.876 62 A CB -0.434 18.489 19.000 -0.128 0.000 1.133 62 A HN 1.326 nan 8.150 nan 0.000 0.533 63 T N 0.286 114.763 114.554 -0.128 0.000 2.943 63 T HA 0.750 5.100 4.350 -0.000 0.000 0.284 63 T C -0.280 174.376 174.700 -0.075 0.000 1.015 63 T CA -0.667 61.372 62.100 -0.102 0.000 1.042 63 T CB 1.238 70.054 68.868 -0.085 0.000 1.055 63 T HN 0.857 nan 8.240 nan 0.000 0.500 64 I N 0.711 121.243 120.570 -0.063 0.000 2.743 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 64 I C -1.656 174.444 176.117 -0.028 0.000 1.343 64 I CA -0.769 60.504 61.300 -0.046 0.000 1.038 64 I CB 2.076 40.047 38.000 -0.048 0.000 1.311 64 I HN 0.669 nan 8.210 nan 0.000 0.426 65 D N 5.538 125.929 120.400 -0.017 0.000 2.283 65 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 65 D C 1.338 177.643 176.300 0.008 0.000 1.072 65 D CA -0.157 53.843 54.000 -0.000 0.000 0.929 65 D CB 2.275 43.075 40.800 -0.000 0.000 1.182 65 D HN 0.447 nan 8.370 nan 0.000 0.433 66 V N 1.375 121.305 119.914 0.027 0.000 2.469 66 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 66 V C 2.221 178.326 176.094 0.019 0.000 1.064 66 V CA 1.614 63.937 62.300 0.037 0.000 1.066 66 V CB -0.690 31.168 31.823 0.058 0.000 0.667 66 V HN 0.564 nan 8.190 nan 0.000 0.461 67 R N 0.609 121.117 120.500 0.014 0.000 2.096 67 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 67 R C 2.403 178.697 176.300 -0.009 0.000 1.127 67 R CA 1.999 58.103 56.100 0.007 0.000 0.968 67 R CB -0.382 29.922 30.300 0.008 0.000 0.861 67 R HN 0.725 nan 8.270 nan 0.000 0.440 68 E N 0.363 120.554 120.200 -0.015 0.000 2.107 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 68 E C 1.970 178.543 176.600 -0.046 0.000 0.982 68 E CA 1.160 57.543 56.400 -0.029 0.000 0.809 68 E CB 0.026 29.709 29.700 -0.027 0.000 0.756 68 E HN 0.462 nan 8.360 nan 0.000 0.459 69 I N 0.585 121.129 120.570 -0.042 0.000 2.233 69 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 69 I C 2.223 178.271 176.117 -0.116 0.000 1.093 69 I CA 1.260 62.521 61.300 -0.066 0.000 1.380 69 I CB -0.255 37.725 38.000 -0.034 0.000 1.067 69 I HN 0.033 nan 8.210 nan 0.000 0.413 70 D N 0.887 121.238 120.400 -0.081 0.000 2.178 70 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 70 D C 2.041 178.267 176.300 -0.124 0.000 0.980 70 D CA 1.179 55.120 54.000 -0.097 0.000 0.842 70 D CB 0.126 40.941 40.800 0.024 0.000 0.948 70 D HN 0.305 nan 8.370 nan 0.000 0.472 71 E N -0.673 119.482 120.200 -0.074 0.000 2.285 71 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 71 E C 0.627 177.166 176.600 -0.102 0.000 0.997 71 E CA 0.380 56.745 56.400 -0.057 0.000 0.845 71 E CB 0.173 29.856 29.700 -0.029 0.000 0.782 71 E HN 0.310 nan 8.360 nan 0.000 0.491 72 N N 0.575 119.189 118.700 -0.143 0.000 2.275 72 N HA 0.005 4.745 4.740 -0.000 0.000 0.236 72 N C 1.453 176.818 175.510 -0.240 0.000 1.154 72 N CA 0.202 53.161 53.050 -0.152 0.000 0.866 72 N CB 1.321 39.746 38.487 -0.104 0.000 1.093 72 N HN 0.050 nan 8.380 nan 0.000 0.515 73 V N -0.971 118.699 119.914 -0.406 0.000 2.427 73 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 73 V C 2.550 178.277 176.094 -0.612 0.000 1.051 73 V CA 2.029 63.925 62.300 -0.674 0.000 1.048 73 V CB -1.566 29.531 31.823 -1.210 0.000 0.666 73 V HN 0.246 nan 8.190 nan 0.000 0.456 74 T N -0.708 113.607 114.554 -0.399 0.000 2.951 74 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 74 T C 1.847 176.503 174.700 -0.074 0.000 1.073 74 T CA 1.631 63.647 62.100 -0.141 0.000 1.134 74 T CB -0.608 68.241 68.868 -0.031 0.000 0.884 74 T HN 0.486 nan 8.240 nan 0.000 0.479 75 L N -0.203 120.959 121.223 -0.102 0.000 2.313 75 L HA 0.322 4.662 4.340 -0.000 0.000 0.214 75 L C 1.340 178.175 176.870 -0.058 0.000 1.119 75 L CA 0.450 55.253 54.840 -0.062 0.000 0.809 75 L CB -0.364 41.658 42.059 -0.062 0.000 0.933 75 L HN 0.219 nan 8.230 nan 0.000 0.449 76 L N 0.893 122.059 121.223 -0.095 0.000 2.536 76 L HA 0.222 4.562 4.340 -0.000 0.000 0.242 76 L C 1.460 178.320 176.870 -0.018 0.000 1.280 76 L CA -0.388 54.411 54.840 -0.068 0.000 1.221 76 L CB 0.458 42.455 42.059 -0.104 0.000 1.449 76 L HN 0.081 nan 8.230 nan 0.000 0.405 77 A N 0.688 123.515 122.820 0.012 0.000 2.169 77 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 77 A C 2.165 179.777 177.584 0.046 0.000 1.153 77 A CA 1.006 53.076 52.037 0.054 0.000 0.756 77 A CB 0.014 19.043 19.000 0.049 0.000 0.813 77 A HN 0.576 nan 8.150 nan 0.000 0.471 78 A N -0.382 122.454 122.820 0.025 0.000 2.235 78 A HA 0.238 4.558 4.320 -0.000 0.000 0.208 78 A C -0.029 177.571 177.584 0.027 0.000 1.172 78 A CA 0.522 52.571 52.037 0.021 0.000 0.786 78 A CB -0.192 18.814 19.000 0.009 0.000 0.804 78 A HN 0.454 nan 8.150 nan 0.000 0.479 79 D N -0.312 120.111 120.400 0.038 0.000 2.350 79 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 79 D C -1.116 175.234 176.300 0.084 0.000 0.989 79 D CA -0.606 53.423 54.000 0.049 0.000 0.921 79 D CB 0.761 41.583 40.800 0.036 0.000 1.297 79 D HN -0.011 nan 8.370 nan 0.000 0.490 80 D N 0.043 120.490 120.400 0.078 0.000 2.648 80 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 80 D C -0.547 175.828 176.300 0.126 0.000 1.119 80 D CA 0.539 54.589 54.000 0.083 0.000 0.850 80 D CB 0.405 41.243 40.800 0.064 0.000 1.169 80 D HN -0.084 nan 8.370 nan 0.000 0.489 81 V N 2.391 122.344 119.914 0.066 0.000 2.284 81 V HA 0.555 4.675 4.120 -0.000 0.000 0.274 81 V C 0.730 176.773 176.094 -0.084 0.000 1.023 81 V CA -0.641 61.645 62.300 -0.023 0.000 0.808 81 V CB 0.746 32.539 31.823 -0.050 0.000 1.035 81 V HN 0.689 nan 8.190 nan 0.000 0.445 82 A N 4.434 127.201 122.820 -0.089 0.000 2.829 82 A HA 0.697 5.017 4.320 -0.000 0.000 0.248 82 A C 0.618 178.131 177.584 -0.120 0.000 1.654 82 A CA -0.450 51.544 52.037 -0.071 0.000 0.860 82 A CB 0.245 19.232 19.000 -0.021 0.000 1.696 82 A HN 0.852 nan 8.150 nan 0.000 0.576 90 R N 2.295 122.927 120.500 0.220 0.000 2.513 90 R HA 0.874 5.214 4.340 -0.000 0.000 0.301 90 R C -2.342 174.030 176.300 0.120 0.000 0.968 90 R CA -0.710 55.470 56.100 0.133 0.000 0.872 90 R CB 2.222 32.572 30.300 0.083 0.000 1.177 90 R HN 0.608 nan 8.270 nan 0.000 0.444 91 V N 3.916 123.889 119.914 0.097 0.000 2.668 91 V HA 0.225 4.345 4.120 -0.000 0.000 0.304 91 V C -1.503 174.631 176.094 0.066 0.000 1.071 91 V CA -0.781 61.560 62.300 0.068 0.000 0.894 91 V CB 2.120 33.966 31.823 0.038 0.000 1.008 91 V HN 0.832 nan 8.190 nan 0.000 0.425 92 D N 4.556 124.987 120.400 0.051 0.000 2.352 92 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 92 D C 1.046 177.363 176.300 0.028 0.000 1.224 92 D CA 0.077 54.105 54.000 0.047 0.000 0.879 92 D CB 1.754 42.576 40.800 0.037 0.000 1.057 92 D HN 0.316 nan 8.370 nan 0.000 0.491 93 V N 5.058 124.988 119.914 0.027 0.000 2.568 93 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 93 V C 2.319 178.402 176.094 -0.018 0.000 1.072 93 V CA 1.527 63.825 62.300 -0.004 0.000 1.084 93 V CB -0.589 31.217 31.823 -0.029 0.000 0.676 93 V HN 0.569 nan 8.190 nan 0.000 0.469 94 R N 0.339 120.832 120.500 -0.011 0.000 2.193 94 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 94 R C 1.446 177.740 176.300 -0.010 0.000 1.110 94 R CA 1.342 57.435 56.100 -0.012 0.000 0.988 94 R CB -0.235 30.065 30.300 -0.000 0.000 0.871 94 R HN 0.542 nan 8.270 nan 0.000 0.458 95 D N -0.650 119.747 120.400 -0.005 0.000 2.339 95 D HA 0.012 4.651 4.640 -0.000 0.000 0.217 95 D C 1.402 177.695 176.300 -0.012 0.000 1.050 95 D CA 0.424 54.420 54.000 -0.005 0.000 0.856 95 D CB 0.646 41.448 40.800 0.002 0.000 0.922 95 D HN 0.033 nan 8.370 nan 0.000 0.518 96 V N 0.029 119.932 119.914 -0.017 0.000 2.690 96 V HA 0.025 4.145 4.120 -0.000 0.000 0.240 96 V C 1.097 177.174 176.094 -0.029 0.000 1.078 96 V CA 0.245 62.530 62.300 -0.025 0.000 1.102 96 V CB 0.244 32.050 31.823 -0.028 0.000 0.800 96 V HN -0.092 nan 8.190 nan 0.000 0.479 97 V N 1.884 121.778 119.914 -0.033 0.000 2.655 97 V HA 0.086 4.205 4.120 -0.000 0.000 0.300 97 V C 0.314 176.387 176.094 -0.035 0.000 1.044 97 V CA -0.211 62.066 62.300 -0.039 0.000 1.095 97 V CB 0.144 31.937 31.823 -0.050 0.000 0.952 97 V HN 0.487 nan 8.190 nan 0.000 0.485 98 E N 2.772 122.950 120.200 -0.036 0.000 2.349 98 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 98 E C 0.091 176.669 176.600 -0.037 0.000 1.064 98 E CA -0.392 55.989 56.400 -0.032 0.000 0.886 98 E CB 0.460 30.142 29.700 -0.030 0.000 1.036 98 E HN 0.762 nan 8.360 nan 0.000 0.413 99 E N -0.203 119.978 120.200 -0.033 0.000 2.513 99 E HA -0.272 4.078 4.350 -0.000 0.000 0.257 99 E C -0.010 176.565 176.600 -0.041 0.000 1.098 99 E CA 0.443 56.822 56.400 -0.035 0.000 0.752 99 E CB -1.378 28.298 29.700 -0.039 0.000 1.324 99 E HN 0.558 nan 8.360 nan 0.000 0.403 100 A N -0.077 122.722 122.820 -0.036 0.000 2.275 100 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 100 A C 1.420 178.989 177.584 -0.024 0.000 1.201 100 A CA 0.479 52.494 52.037 -0.036 0.000 0.843 100 A CB 0.255 19.235 19.000 -0.033 0.000 0.873 100 A HN 0.292 nan 8.150 nan 0.000 0.492 101 D N 0.967 121.354 120.400 -0.021 0.000 2.202 101 D HA -0.119 4.521 4.640 -0.000 0.000 0.214 101 D C 0.740 177.031 176.300 -0.014 0.000 0.967 101 D CA 1.194 55.186 54.000 -0.014 0.000 0.871 101 D CB -0.544 40.248 40.800 -0.012 0.000 1.020 101 D HN 0.657 nan 8.370 nan 0.000 0.474 102 D N 1.208 121.596 120.400 -0.020 0.000 2.349 102 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 102 D C 0.542 176.825 176.300 -0.028 0.000 1.029 102 D CA -0.066 53.922 54.000 -0.020 0.000 0.879 102 D CB 0.269 41.056 40.800 -0.022 0.000 0.906 102 D HN 0.011 nan 8.370 nan 0.000 0.528 103 A N 0.602 123.401 122.820 -0.036 0.000 2.279 103 A HA 0.257 4.577 4.320 -0.000 0.000 0.303 103 A C 0.480 178.046 177.584 -0.029 0.000 1.108 103 A CA -0.473 51.530 52.037 -0.057 0.000 0.830 103 A CB 1.167 20.114 19.000 -0.088 0.000 1.106 103 A HN -0.145 nan 8.150 nan 0.000 0.493 104 D N -1.317 119.063 120.400 -0.035 0.000 2.137 104 D HA 0.125 4.765 4.640 -0.000 0.000 0.202 104 D C 0.002 176.408 176.300 0.177 0.000 0.970 104 D CA 2.385 56.425 54.000 0.067 0.000 0.837 104 D CB 0.027 40.897 40.800 0.117 0.000 0.981 104 D HN 0.617 nan 8.370 nan 0.000 0.475 105 Y N -3.489 116.791 120.300 -0.033 0.000 2.689 105 Y HA 0.575 5.125 4.550 -0.000 0.000 0.333 105 Y C -1.493 174.371 175.900 -0.060 0.000 1.208 105 Y CA -1.512 56.562 58.100 -0.043 0.000 1.055 105 Y CB 0.943 39.378 38.460 -0.042 0.000 1.304 105 Y HN -0.381 nan 8.280 nan 0.000 0.455 106 V N 2.292 122.264 119.914 0.097 0.000 2.398 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 106 V C -0.534 175.542 176.094 -0.029 0.000 1.026 106 V CA -0.781 61.497 62.300 -0.037 0.000 0.868 106 V CB 1.268 33.061 31.823 -0.051 0.000 0.982 106 V HN 0.738 nan 8.190 nan 0.000 0.443 107 K N 3.621 123.959 120.400 -0.104 0.000 2.397 107 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 107 K C -1.506 174.993 176.600 -0.168 0.000 0.932 107 K CA -0.566 55.650 56.287 -0.119 0.000 0.795 107 K CB 2.170 34.660 32.500 -0.017 0.000 1.159 107 K HN 0.468 nan 8.250 nan 0.000 0.424 108 V N 5.966 125.722 119.914 -0.264 0.000 2.383 108 V HA 0.333 4.452 4.120 -0.000 0.000 0.275 108 V C 0.029 176.113 176.094 -0.017 0.000 1.036 108 V CA -0.732 61.483 62.300 -0.142 0.000 0.889 108 V CB 0.944 32.683 31.823 -0.141 0.000 0.985 108 V HN 0.695 nan 8.190 nan 0.000 0.459 109 L N 3.394 124.619 121.223 0.005 0.000 2.352 109 L HA 0.625 4.964 4.340 -0.000 0.000 0.269 109 L C 1.245 178.145 176.870 0.050 0.000 1.034 109 L CA -0.437 54.421 54.840 0.030 0.000 0.806 109 L CB 1.297 43.361 42.059 0.008 0.000 1.244 109 L HN 0.734 nan 8.230 nan 0.000 0.447 110 G N 0.879 109.711 108.800 0.054 0.000 3.782 110 G HA2 0.453 4.413 3.960 -0.000 0.000 0.288 110 G HA3 0.453 4.413 3.960 -0.000 0.000 0.288 110 G C 0.086 175.008 174.900 0.036 0.000 1.300 110 G CA -0.063 45.069 45.100 0.054 0.000 1.261 110 G HN 0.608 nan 8.290 nan 0.000 0.591 111 A N 0.231 123.067 122.820 0.027 0.000 2.301 111 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 111 A C 0.909 178.505 177.584 0.019 0.000 1.185 111 A CA 0.373 52.421 52.037 0.019 0.000 0.830 111 A CB 0.459 19.466 19.000 0.011 0.000 1.112 111 A HN 1.860 nan 8.150 nan 0.000 0.508 112 G N 1.490 110.301 108.800 0.018 0.000 2.549 112 G HA2 0.011 3.971 3.960 -0.000 0.000 0.404 112 G HA3 0.011 3.971 3.960 -0.000 0.000 0.404 112 G C -0.675 174.239 174.900 0.024 0.000 1.292 112 G CA -0.364 44.747 45.100 0.019 0.000 0.935 112 G HN 0.996 nan 8.290 nan 0.000 0.512 113 Q N -1.412 118.404 119.800 0.027 0.000 2.257 113 Q HA 0.651 4.991 4.340 -0.000 0.000 0.262 113 Q C -0.392 175.635 176.000 0.046 0.000 0.997 113 Q CA -0.915 54.907 55.803 0.032 0.000 0.873 113 Q CB 2.601 31.355 28.738 0.027 0.000 1.312 113 Q HN 0.660 nan 8.270 nan 0.000 0.450 114 V N 2.275 122.221 119.914 0.052 0.000 2.305 114 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 114 V C 0.329 176.470 176.094 0.077 0.000 1.020 114 V CA -0.516 61.831 62.300 0.077 0.000 0.811 114 V CB 0.838 32.704 31.823 0.073 0.000 1.031 114 V HN 0.723 nan 8.190 nan 0.000 0.439 115 R N 1.246 121.806 120.500 0.101 0.000 2.276 115 R HA 0.237 4.577 4.340 -0.000 0.000 0.196 115 R C 0.462 176.700 176.300 -0.103 0.000 0.961 115 R CA 0.386 56.485 56.100 -0.003 0.000 1.024 115 R CB 0.192 30.463 30.300 -0.048 0.000 0.940 115 R HN 0.689 nan 8.270 nan 0.000 0.480 116 H N 0.509 119.615 119.070 0.060 0.000 2.754 116 H HA 0.167 4.723 4.556 -0.000 0.000 0.352 116 H C -0.404 174.991 175.328 0.111 0.000 1.213 116 H CA -0.891 55.225 56.048 0.114 0.000 1.244 116 H CB 1.463 31.320 29.762 0.158 0.000 1.843 116 H HN 0.103 nan 8.280 nan 0.000 0.587 117 E N 1.885 122.252 120.200 0.278 0.000 2.046 117 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 117 E C -0.854 175.873 176.600 0.212 0.000 0.989 117 E CA -0.379 56.126 56.400 0.175 0.000 0.798 117 E CB 0.536 30.298 29.700 0.104 0.000 1.086 117 E HN 0.265 nan 8.360 nan 0.000 0.399 118 L N 2.598 123.919 121.223 0.163 0.000 2.334 118 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 118 L C -0.160 176.769 176.870 0.098 0.000 1.013 118 L CA -1.037 53.893 54.840 0.151 0.000 0.816 118 L CB 2.133 44.264 42.059 0.121 0.000 1.278 118 L HN 0.485 nan 8.230 nan 0.000 0.431 119 T N 3.671 118.285 114.554 0.100 0.000 2.977 119 T HA 0.503 4.853 4.350 -0.000 0.000 0.346 119 T C -0.225 174.531 174.700 0.094 0.000 1.140 119 T CA -0.373 61.768 62.100 0.069 0.000 1.040 119 T CB 0.249 69.151 68.868 0.057 0.000 1.046 119 T HN 0.258 nan 8.240 nan 0.000 0.494 120 L N 4.125 125.416 121.223 0.113 0.000 2.289 120 L HA 0.608 4.948 4.340 -0.000 0.000 0.285 120 L C -0.151 176.898 176.870 0.299 0.000 1.049 120 L CA -0.868 54.096 54.840 0.208 0.000 0.804 120 L CB 1.106 43.359 42.059 0.322 0.000 1.195 120 L HN 0.490 nan 8.230 nan 0.000 0.428 121 I N 3.194 123.910 120.570 0.244 0.000 2.354 121 I HA 0.701 4.871 4.170 -0.000 0.000 0.286 121 I C 0.039 176.258 176.117 0.170 0.000 1.007 121 I CA -0.118 61.323 61.300 0.235 0.000 1.167 121 I CB 1.477 39.553 38.000 0.126 0.000 1.320 121 I HN 0.708 nan 8.210 nan 0.000 0.458 122 A N 4.413 127.334 122.820 0.167 0.000 2.593 122 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 122 A C -0.096 177.433 177.584 -0.092 0.000 1.126 122 A CA -0.608 51.348 52.037 -0.135 0.000 0.695 122 A CB 1.327 19.992 19.000 -0.558 0.000 1.290 122 A HN 0.623 nan 8.150 nan 0.000 0.414 123 D N -0.096 120.242 120.400 -0.102 0.000 2.234 123 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 123 D C -0.470 175.795 176.300 -0.058 0.000 0.962 123 D CA 1.469 55.452 54.000 -0.028 0.000 0.855 123 D CB 0.407 41.231 40.800 0.040 0.000 0.951 123 D HN 0.508 nan 8.370 nan 0.000 0.500 124 D N -1.502 118.797 120.400 -0.169 0.000 2.655 124 D HA 0.362 5.002 4.640 -0.000 0.000 0.229 124 D C -1.641 174.441 176.300 -0.365 0.000 1.229 124 D CA -0.563 53.377 54.000 -0.099 0.000 0.807 124 D CB 1.451 42.284 40.800 0.055 0.000 1.514 124 D HN -0.277 nan 8.370 nan 0.000 0.444 125 F N 0.457 120.439 119.950 0.054 0.000 2.588 125 F HA 0.437 4.964 4.527 -0.000 0.000 0.310 125 F C 0.627 176.450 175.800 0.039 0.000 1.082 125 F CA -0.766 57.260 58.000 0.043 0.000 0.929 125 F CB 2.094 41.112 39.000 0.030 0.000 1.254 125 F HN 0.190 nan 8.300 nan 0.000 0.455 126 S N -0.021 115.813 115.700 0.223 0.000 2.646 126 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 126 S C 0.900 175.576 174.600 0.127 0.000 1.222 126 S CA -0.591 57.691 58.200 0.137 0.000 1.014 126 S CB 1.594 64.850 63.200 0.093 0.000 0.991 126 S HN 0.860 nan 8.310 nan 0.000 0.533 127 E N 1.545 121.795 120.200 0.083 0.000 2.118 127 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 127 E C 1.852 178.482 176.600 0.051 0.000 0.992 127 E CA 1.386 57.820 56.400 0.058 0.000 0.804 127 E CB -0.833 28.893 29.700 0.042 0.000 0.741 127 E HN 0.920 nan 8.360 nan 0.000 0.458 128 G N 0.036 108.869 108.800 0.055 0.000 2.464 128 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 128 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 128 G C 1.538 176.474 174.900 0.061 0.000 1.138 128 G CA 0.571 45.700 45.100 0.048 0.000 0.793 128 G HN 0.366 nan 8.290 nan 0.000 0.539 129 A N 0.642 123.518 122.820 0.094 0.000 1.968 129 A HA 0.124 4.443 4.320 -0.000 0.000 0.217 129 A C 2.374 180.016 177.584 0.097 0.000 1.169 129 A CA 1.200 53.316 52.037 0.132 0.000 0.638 129 A CB -0.267 18.872 19.000 0.232 0.000 0.812 129 A HN 0.306 nan 8.150 nan 0.000 0.446 130 R N -0.445 120.086 120.500 0.053 0.000 2.057 130 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 130 R C 2.128 178.416 176.300 -0.020 0.000 1.136 130 R CA 1.446 57.523 56.100 -0.038 0.000 0.952 130 R CB -0.318 29.948 30.300 -0.056 0.000 0.848 130 R HN 0.641 nan 8.270 nan 0.000 0.430 131 E N 0.505 120.707 120.200 0.003 0.000 2.130 131 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 131 E C 1.870 178.475 176.600 0.010 0.000 0.998 131 E CA 1.414 57.817 56.400 0.005 0.000 0.806 131 E CB 0.055 29.763 29.700 0.013 0.000 0.738 131 E HN 0.282 nan 8.360 nan 0.000 0.459 132 K N 0.062 120.475 120.400 0.021 0.000 2.167 132 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 132 K C 2.075 178.692 176.600 0.028 0.000 1.052 132 K CA 0.600 56.903 56.287 0.027 0.000 0.956 132 K CB 0.285 32.807 32.500 0.037 0.000 0.735 132 K HN -0.024 nan 8.250 nan 0.000 0.451 133 V N 1.221 121.148 119.914 0.022 0.000 2.446 133 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 133 V C 1.835 177.930 176.094 0.002 0.000 1.039 133 V CA 1.541 63.852 62.300 0.019 0.000 1.045 133 V CB -0.167 31.661 31.823 0.009 0.000 0.681 133 V HN 0.257 nan 8.190 nan 0.000 0.459 134 E N 0.365 120.555 120.200 -0.017 0.000 2.152 134 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 134 E C 2.195 178.792 176.600 -0.006 0.000 0.983 134 E CA 0.946 57.333 56.400 -0.021 0.000 0.818 134 E CB -0.305 29.375 29.700 -0.034 0.000 0.758 134 E HN 0.605 nan 8.360 nan 0.000 0.467 135 G N -0.006 108.794 108.800 0.000 0.000 2.679 135 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.212 135 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.212 135 G C 0.812 175.718 174.900 0.009 0.000 1.137 135 G CA 0.550 45.653 45.100 0.004 0.000 0.787 135 G HN 0.235 nan 8.290 nan 0.000 0.534 136 A N -0.321 122.508 122.820 0.015 0.000 2.812 136 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 136 A C 1.235 178.835 177.584 0.026 0.000 1.014 136 A CA 0.516 52.566 52.037 0.021 0.000 1.024 136 A CB -0.405 18.614 19.000 0.032 0.000 1.162 136 A HN 1.421 nan 8.150 nan 0.000 0.511 137 G N -0.559 108.251 108.800 0.016 0.000 2.314 137 G HA2 0.167 4.127 3.960 -0.000 0.000 0.292 137 G HA3 0.167 4.127 3.960 -0.000 0.000 0.292 137 G C 0.504 175.416 174.900 0.020 0.000 1.059 137 G CA 0.538 45.647 45.100 0.014 0.000 0.982 137 G HN 1.672 nan 8.290 nan 0.000 0.505 138 G N -1.234 107.574 108.800 0.014 0.000 2.733 138 G HA2 0.980 4.940 3.960 -0.000 0.000 0.288 138 G HA3 0.980 4.940 3.960 -0.000 0.000 0.288 138 G C -0.223 174.667 174.900 -0.016 0.000 1.373 138 G CA 0.430 45.538 45.100 0.014 0.000 0.895 138 G HN 1.550 nan 8.290 nan 0.000 0.479 139 S N -1.824 113.862 115.700 -0.024 0.000 2.638 139 S HA 0.790 5.260 4.470 -0.000 0.000 0.302 139 S C -1.247 173.282 174.600 -0.117 0.000 1.096 139 S CA -0.851 57.311 58.200 -0.063 0.000 0.953 139 S CB 2.113 65.287 63.200 -0.042 0.000 1.107 139 S HN 0.772 nan 8.310 nan 0.000 0.503 140 V N 1.338 121.124 119.914 -0.214 0.000 2.483 140 V HA 0.465 4.584 4.120 -0.000 0.000 0.297 140 V C -0.821 175.093 176.094 -0.301 0.000 1.027 140 V CA -0.420 61.612 62.300 -0.447 0.000 0.855 140 V CB 1.481 32.823 31.823 -0.803 0.000 0.995 140 V HN 0.985 nan 8.190 nan 0.000 0.424 141 E N 4.249 124.368 120.200 -0.134 0.000 2.145 141 E HA 0.426 4.775 4.350 -0.000 0.000 0.270 141 E C -1.196 175.518 176.600 0.189 0.000 0.906 141 E CA -0.836 55.577 56.400 0.022 0.000 0.761 141 E CB 2.342 32.073 29.700 0.052 0.000 1.116 141 E HN 0.355 nan 8.360 nan 0.000 0.408 142 L N 2.844 124.159 121.223 0.153 0.000 2.326 142 L HA 0.236 4.576 4.340 -0.000 0.000 0.278 142 L C 0.184 177.126 176.870 0.121 0.000 1.092 142 L CA 0.266 55.230 54.840 0.208 0.000 0.810 142 L CB 1.352 43.497 42.059 0.145 0.000 1.153 142 L HN 0.495 nan 8.230 nan 0.000 0.439 143 T N 2.014 116.631 114.554 0.105 0.000 2.754 143 T HA 0.099 4.449 4.350 -0.000 0.000 0.286 143 T C 0.858 175.581 174.700 0.038 0.000 0.997 143 T CA -0.486 61.651 62.100 0.061 0.000 0.982 143 T CB 0.419 69.315 68.868 0.048 0.000 1.027 143 T HN 0.556 nan 8.240 nan 0.000 0.529 144 D N -0.097 120.318 120.400 0.026 0.000 2.269 144 D HA -0.033 4.606 4.640 -0.000 0.000 0.208 144 D C 1.936 178.240 176.300 0.006 0.000 0.963 144 D CA 0.569 54.578 54.000 0.015 0.000 0.864 144 D CB 0.126 40.934 40.800 0.013 0.000 0.936 144 D HN 0.280 nan 8.370 nan 0.000 0.505 145 L N 0.575 121.802 121.223 0.005 0.000 2.209 145 L HA 0.075 4.414 4.340 -0.000 0.000 0.207 145 L C 2.180 179.032 176.870 -0.031 0.000 1.094 145 L CA 0.804 55.639 54.840 -0.008 0.000 0.790 145 L CB -0.014 42.047 42.059 0.003 0.000 0.932 145 L HN -0.057 nan 8.230 nan 0.000 0.447 146 G N -1.005 107.785 108.800 -0.016 0.000 2.848 146 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.208 146 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.208 146 G C 0.622 175.510 174.900 -0.020 0.000 1.152 146 G CA -0.175 44.909 45.100 -0.027 0.000 0.789 146 G HN 0.410 nan 8.290 nan 0.000 0.531 147 E N 0.431 120.622 120.200 -0.014 0.000 2.515 147 E HA 0.136 4.486 4.350 -0.000 0.000 0.315 147 E C 0.540 177.124 176.600 -0.026 0.000 1.523 147 E CA -0.064 56.330 56.400 -0.010 0.000 1.704 147 E CB 0.152 29.851 29.700 -0.002 0.000 1.395 147 E HN 0.531 nan 8.360 nan 0.000 0.490 148 E N 0.170 120.343 120.200 -0.045 0.000 2.514 148 E HA 0.088 4.437 4.350 -0.000 0.000 0.215 148 E C 0.317 176.889 176.600 -0.047 0.000 0.946 148 E CA -0.130 56.236 56.400 -0.057 0.000 1.038 148 E CB 0.636 30.275 29.700 -0.102 0.000 1.069 148 E HN 0.044 nan 8.360 nan 0.000 0.503 149 R N 2.124 122.603 120.500 -0.034 0.000 4.154 149 R HA 0.149 4.489 4.340 -0.000 0.000 0.186 149 R C -0.056 176.239 176.300 -0.009 0.000 1.750 149 R CA 0.371 56.459 56.100 -0.019 0.000 1.431 149 R CB -0.113 30.186 30.300 -0.003 0.000 1.383 149 R HN 0.153 nan 8.270 nan 0.000 0.788 150 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481