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 2ofd_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G 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 0.000 174.591 174.700 -0.181 0.000 1.109 1 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 Y N 0.317 120.621 120.300 0.007 0.000 2.446 2 Y HA 0.773 5.325 4.550 0.005 0.000 0.345 2 Y C 0.244 176.121 175.900 -0.038 0.000 0.984 2 Y CA -0.834 57.267 58.100 0.002 0.000 1.058 2 Y CB 2.293 40.766 38.460 0.021 0.000 1.220 2 Y HN 0.818 nan 8.280 nan 0.000 0.455 3 K N 3.866 124.323 120.400 0.095 0.000 2.378 3 K HA 0.668 4.991 4.320 0.004 0.000 0.252 3 K C -1.792 174.791 176.600 -0.028 0.000 0.931 3 K CA -0.480 55.800 56.287 -0.012 0.000 0.794 3 K CB 1.197 33.668 32.500 -0.049 0.000 1.181 3 K HN 0.737 nan 8.250 nan 0.000 0.425 4 I N 3.088 123.595 120.570 -0.104 0.000 2.410 4 I HA 0.195 4.367 4.170 0.004 0.000 0.286 4 I C -0.591 175.402 176.117 -0.207 0.000 1.009 4 I CA -0.735 60.494 61.300 -0.119 0.000 1.111 4 I CB 2.239 40.202 38.000 -0.063 0.000 1.262 4 I HN 0.495 nan 8.210 nan 0.000 0.443 5 T N 5.809 120.208 114.554 -0.258 0.000 2.758 5 T HA 0.466 4.819 4.350 0.004 0.000 0.285 5 T C -0.147 174.475 174.700 -0.130 0.000 0.981 5 T CA -0.431 61.554 62.100 -0.191 0.000 0.965 5 T CB 1.485 70.198 68.868 -0.257 0.000 0.927 5 T HN 0.172 nan 8.240 nan 0.000 0.448 6 V N 4.912 124.776 119.914 -0.084 0.000 2.417 6 V HA 0.510 4.633 4.120 0.004 0.000 0.291 6 V C 0.146 176.266 176.094 0.045 0.000 1.024 6 V CA -0.986 61.255 62.300 -0.098 0.000 0.861 6 V CB 1.570 33.221 31.823 -0.286 0.000 0.985 6 V HN 0.721 nan 8.190 nan 0.000 0.436 7 R N 2.941 123.486 120.500 0.075 0.000 2.387 7 R HA 0.703 5.045 4.340 0.004 0.000 0.314 7 R C -1.200 175.132 176.300 0.053 0.000 0.958 7 R CA -0.588 55.541 56.100 0.049 0.000 0.846 7 R CB 2.160 32.515 30.300 0.092 0.000 1.147 7 R HN 0.553 nan 8.270 nan 0.000 0.447 8 V N 4.380 124.265 119.914 -0.048 0.000 2.394 8 V HA 0.312 4.434 4.120 0.004 0.000 0.282 8 V C -0.886 175.081 176.094 -0.212 0.000 1.031 8 V CA -0.652 61.637 62.300 -0.017 0.000 0.881 8 V CB 0.824 32.686 31.823 0.065 0.000 0.982 8 V HN 0.600 nan 8.190 nan 0.000 0.451 9 Y N 2.972 123.274 120.300 0.003 0.000 2.328 9 Y HA 0.507 5.060 4.550 0.004 0.000 0.336 9 Y C 0.386 176.270 175.900 -0.026 0.000 0.960 9 Y CA -0.589 57.513 58.100 0.002 0.000 1.134 9 Y CB 1.656 40.113 38.460 -0.006 0.000 1.166 9 Y HN 0.539 nan 8.280 nan 0.000 0.464 10 Q N 1.649 121.521 119.800 0.120 0.000 2.348 10 Q HA 0.253 4.595 4.340 0.004 0.000 0.265 10 Q C 0.354 176.418 176.000 0.107 0.000 0.998 10 Q CA -0.326 55.529 55.803 0.087 0.000 0.831 10 Q CB 1.738 30.536 28.738 0.101 0.000 1.251 10 Q HN 0.898 nan 8.270 nan 0.000 0.456 11 T N -1.562 113.027 114.554 0.058 0.000 3.001 11 T HA 0.091 4.443 4.350 0.004 0.000 0.251 11 T C 0.395 175.118 174.700 0.038 0.000 1.040 11 T CA -0.096 62.030 62.100 0.044 0.000 0.985 11 T CB 0.261 69.127 68.868 -0.004 0.000 1.011 11 T HN 0.275 nan 8.240 nan 0.000 0.509 12 N N 1.995 120.726 118.700 0.051 0.000 2.573 12 N HA 0.400 5.142 4.740 0.004 0.000 0.262 12 N C -2.694 172.876 175.510 0.099 0.000 1.029 12 N CA -2.146 50.934 53.050 0.050 0.000 0.882 12 N CB 2.119 40.614 38.487 0.013 0.000 1.204 12 N HN -0.060 nan 8.380 nan 0.000 0.519 13 P HA 0.002 nan 4.420 nan 0.000 0.244 13 P C 0.586 177.941 177.300 0.092 0.000 1.211 13 P CA 0.481 63.645 63.100 0.107 0.000 0.760 13 P CB 0.019 31.763 31.700 0.074 0.000 0.961 14 N N -0.285 118.462 118.700 0.078 0.000 2.521 14 N HA 0.068 4.810 4.740 0.004 0.000 0.188 14 N C 0.271 175.826 175.510 0.075 0.000 1.146 14 N CA 0.203 53.290 53.050 0.062 0.000 0.893 14 N CB -0.128 38.383 38.487 0.041 0.000 0.975 14 N HN 0.030 nan 8.380 nan 0.000 0.451 15 A N -0.925 121.966 122.820 0.119 0.000 2.602 15 A HA 0.692 5.014 4.320 0.004 0.000 0.290 15 A C -2.063 175.661 177.584 0.233 0.000 1.114 15 A CA -0.825 51.275 52.037 0.104 0.000 0.683 15 A CB 0.957 19.990 19.000 0.055 0.000 1.281 15 A HN 0.147 nan 8.150 nan 0.000 0.416 16 F N 0.597 120.536 119.950 -0.019 0.000 2.617 16 F HA 0.729 5.258 4.527 0.003 0.000 0.325 16 F C -1.742 174.095 175.800 0.063 0.000 1.179 16 F CA -0.932 57.130 58.000 0.102 0.000 0.965 16 F CB 1.165 40.226 39.000 0.101 0.000 1.232 16 F HN 0.448 nan 8.300 nan 0.000 0.461 17 F N 5.421 125.184 119.950 -0.312 0.000 2.397 17 F HA 0.483 5.012 4.527 0.004 0.000 0.331 17 F C 0.272 175.984 175.800 -0.146 0.000 1.090 17 F CA -0.374 57.569 58.000 -0.095 0.000 1.065 17 F CB 1.115 40.160 39.000 0.075 0.000 1.184 17 F HN 0.472 nan 8.300 nan 0.000 0.499 18 H N 0.325 119.520 119.070 0.209 0.000 2.895 18 H HA 0.469 5.028 4.556 0.004 0.000 0.373 18 H C -3.289 172.037 175.328 -0.003 0.000 1.174 18 H CA -2.971 53.173 56.048 0.160 0.000 1.144 18 H CB 1.492 31.336 29.762 0.136 0.000 1.793 18 H HN 0.216 nan 8.280 nan 0.000 0.551 19 P HA 0.006 nan 4.420 nan 0.000 0.276 19 P C 0.877 177.928 177.300 -0.416 0.000 1.235 19 P CA -0.233 62.350 63.100 -0.861 0.000 0.772 19 P CB 1.536 32.742 31.700 -0.824 0.000 0.871 20 V N -0.348 119.290 119.914 -0.460 0.000 3.432 20 V HA 0.437 4.560 4.120 0.004 0.000 0.298 20 V C 0.300 176.250 176.094 -0.240 0.000 1.464 20 V CA 0.211 62.355 62.300 -0.258 0.000 1.046 20 V CB -0.351 31.332 31.823 -0.233 0.000 0.887 20 V HN 0.519 nan 8.190 nan 0.000 0.441 21 E N 0.710 120.715 120.200 -0.325 0.000 2.378 21 E HA 0.522 4.874 4.350 0.004 0.000 0.283 21 E C -1.794 174.599 176.600 -0.345 0.000 0.979 21 E CA -0.637 55.611 56.400 -0.252 0.000 0.795 21 E CB 2.016 31.610 29.700 -0.178 0.000 1.221 21 E HN 0.433 nan 8.360 nan 0.000 0.428 22 K N 2.437 122.667 120.400 -0.283 0.000 2.637 22 K HA 0.347 4.670 4.320 0.004 0.000 0.248 22 K C -1.069 175.494 176.600 -0.061 0.000 0.971 22 K CA -0.731 55.306 56.287 -0.418 0.000 0.858 22 K CB 1.936 34.018 32.500 -0.697 0.000 1.170 22 K HN 0.577 nan 8.250 nan 0.000 0.443 23 T N -1.699 112.940 114.554 0.140 0.000 2.932 23 T HA 0.689 5.042 4.350 0.004 0.000 0.289 23 T C -0.341 174.627 174.700 0.445 0.000 1.039 23 T CA -0.782 61.479 62.100 0.268 0.000 1.024 23 T CB 1.574 70.563 68.868 0.202 0.000 1.090 23 T HN 0.141 nan 8.240 nan 0.000 0.496 24 V N 2.231 122.331 119.914 0.310 0.000 2.577 24 V HA 0.404 4.526 4.120 0.004 0.000 0.303 24 V C -0.464 175.761 176.094 0.220 0.000 1.042 24 V CA -1.209 61.231 62.300 0.234 0.000 0.872 24 V CB 1.732 33.619 31.823 0.107 0.000 0.998 24 V HN 0.984 nan 8.190 nan 0.000 0.423 25 W N 4.957 126.267 121.300 0.017 0.000 2.126 25 W HA 0.225 4.888 4.660 0.005 0.000 0.346 25 W C 1.073 177.502 176.519 -0.150 0.000 1.279 25 W CA -0.472 56.808 57.345 -0.109 0.000 1.259 25 W CB 1.224 30.555 29.460 -0.214 0.000 1.133 25 W HN 0.828 nan 8.180 nan 0.000 0.592 26 K N 2.302 121.904 120.400 -1.330 0.000 2.459 26 K HA -0.047 4.275 4.320 0.004 0.000 0.193 26 K C -0.014 176.303 176.600 -0.473 0.000 1.030 26 K CA 0.392 56.165 56.287 -0.857 0.000 1.026 26 K CB -0.203 31.749 32.500 -0.912 0.000 0.809 26 K HN 0.142 nan 8.250 nan 0.000 0.504 27 Y N 1.174 121.107 120.300 -0.611 0.000 2.281 27 Y HA 0.306 4.858 4.550 0.005 0.000 0.337 27 Y C 1.157 176.997 175.900 -0.100 0.000 1.304 27 Y CA -1.127 56.832 58.100 -0.234 0.000 1.465 27 Y CB 0.275 38.702 38.460 -0.055 0.000 1.350 27 Y HN 0.221 nan 8.280 nan 0.000 0.575 28 A N 2.090 124.982 122.820 0.120 0.000 2.687 28 A HA -0.310 4.013 4.320 0.004 0.000 0.299 28 A C 0.740 178.351 177.584 0.046 0.000 1.497 28 A CA 0.864 52.946 52.037 0.076 0.000 0.751 28 A CB -2.286 16.779 19.000 0.108 0.000 1.048 28 A HN 0.901 nan 8.150 nan 0.000 0.464 29 N N -2.917 115.792 118.700 0.014 0.000 2.741 29 N HA -0.159 4.584 4.740 0.004 0.000 0.251 29 N C 1.620 177.120 175.510 -0.017 0.000 1.112 29 N CA 2.383 55.430 53.050 -0.005 0.000 0.750 29 N CB -1.612 36.879 38.487 0.007 0.000 1.119 29 N HN 2.618 nan 8.380 nan 0.000 0.561 30 G N -1.333 107.448 108.800 -0.031 0.000 2.566 30 G HA2 0.199 4.161 3.960 0.004 0.000 0.280 30 G HA3 0.199 4.161 3.960 0.004 0.000 0.280 30 G C 0.402 175.287 174.900 -0.026 0.000 1.225 30 G CA 0.808 45.879 45.100 -0.048 0.000 0.966 30 G HN 1.480 nan 8.290 nan 0.000 0.560 31 G N -3.872 104.906 108.800 -0.038 0.000 2.360 31 G HA2 0.680 4.643 3.960 0.004 0.000 0.276 31 G HA3 0.680 4.643 3.960 0.004 0.000 0.276 31 G C -0.914 173.949 174.900 -0.062 0.000 1.256 31 G CA 0.853 45.918 45.100 -0.058 0.000 0.890 31 G HN 1.820 nan 8.290 nan 0.000 0.486 32 T N -0.059 114.426 114.554 -0.115 0.000 3.193 32 T HA 0.482 4.835 4.350 0.004 0.000 0.332 32 T C -1.785 172.842 174.700 -0.122 0.000 1.208 32 T CA -0.256 61.811 62.100 -0.055 0.000 1.080 32 T CB 1.291 70.147 68.868 -0.020 0.000 1.180 32 T HN 0.487 nan 8.240 nan 0.000 0.469 33 W N 1.733 123.044 121.300 0.019 0.000 2.469 33 W HA 0.667 5.330 4.660 0.005 0.000 0.320 33 W C 0.726 177.256 176.519 0.019 0.000 1.086 33 W CA -0.089 57.268 57.345 0.021 0.000 1.211 33 W CB 1.830 31.307 29.460 0.028 0.000 1.298 33 W HN 0.556 nan 8.180 nan 0.000 0.525 34 T N 2.966 117.712 114.554 0.319 0.000 2.778 34 T HA 0.689 5.041 4.350 0.004 0.000 0.293 34 T C -1.458 173.331 174.700 0.148 0.000 1.144 34 T CA -0.606 61.601 62.100 0.179 0.000 1.010 34 T CB 0.796 69.719 68.868 0.090 0.000 1.325 34 T HN 0.219 nan 8.240 nan 0.000 0.515 35 I N 1.797 122.398 120.570 0.050 0.000 2.465 35 I HA 0.509 4.681 4.170 0.004 0.000 0.291 35 I C -0.657 175.444 176.117 -0.026 0.000 1.014 35 I CA -0.586 60.692 61.300 -0.037 0.000 1.093 35 I CB 2.485 40.422 38.000 -0.105 0.000 1.267 35 I HN 0.535 nan 8.210 nan 0.000 0.431 36 T N 3.441 117.973 114.554 -0.037 0.000 3.011 36 T HA 0.228 4.580 4.350 0.004 0.000 0.303 36 T C -0.714 173.970 174.700 -0.026 0.000 0.997 36 T CA -0.505 61.584 62.100 -0.019 0.000 1.007 36 T CB 1.215 70.084 68.868 0.000 0.000 1.017 36 T HN 0.654 nan 8.240 nan 0.000 0.443 37 D N 2.539 122.926 120.400 -0.022 0.000 2.689 37 D HA -0.151 4.492 4.640 0.004 0.000 0.237 37 D C 0.256 176.532 176.300 -0.039 0.000 1.148 37 D CA 1.078 55.067 54.000 -0.019 0.000 0.656 37 D CB -0.838 39.961 40.800 -0.001 0.000 1.050 37 D HN 0.846 nan 8.370 nan 0.000 0.426 38 D N -0.947 119.414 120.400 -0.066 0.000 3.059 38 D HA -0.214 4.429 4.640 0.004 0.000 0.220 38 D C -0.034 176.177 176.300 -0.147 0.000 1.169 38 D CA 1.276 55.216 54.000 -0.101 0.000 0.902 38 D CB -0.772 39.993 40.800 -0.059 0.000 1.116 38 D HN 0.619 nan 8.370 nan 0.000 0.417 39 Q N -0.234 119.485 119.800 -0.135 0.000 2.309 39 Q HA 0.389 4.732 4.340 0.004 0.000 0.264 39 Q C -0.139 175.766 176.000 -0.157 0.000 1.008 39 Q CA -0.673 55.067 55.803 -0.105 0.000 0.853 39 Q CB 1.759 30.488 28.738 -0.015 0.000 1.314 39 Q HN 0.281 nan 8.270 nan 0.000 0.448 40 H N 1.264 120.361 119.070 0.045 0.000 2.668 40 H HA 0.238 4.797 4.556 0.005 0.000 0.303 40 H C -0.707 174.745 175.328 0.207 0.000 1.074 40 H CA -0.101 56.022 56.048 0.125 0.000 1.406 40 H CB 0.792 30.572 29.762 0.031 0.000 1.442 40 H HN 0.249 nan 8.280 nan 0.000 0.482 41 V N 5.903 126.008 119.914 0.318 0.000 2.409 41 V HA 0.089 4.211 4.120 0.004 0.000 0.291 41 V C -0.124 175.956 176.094 -0.023 0.000 1.020 41 V CA -0.772 61.589 62.300 0.103 0.000 0.848 41 V CB 1.857 33.697 31.823 0.027 0.000 0.990 41 V HN 0.419 nan 8.190 nan 0.000 0.430 42 L N 5.346 126.336 121.223 -0.388 0.000 2.272 42 L HA 0.704 5.046 4.340 0.004 0.000 0.289 42 L C 0.129 176.769 176.870 -0.384 0.000 1.032 42 L CA 0.707 55.073 54.840 -0.790 0.000 0.810 42 L CB 1.669 42.901 42.059 -1.380 0.000 1.205 42 L HN 0.677 nan 8.230 nan 0.000 0.422 43 T N 6.620 121.005 114.554 -0.282 0.000 2.797 43 T HA 0.651 5.003 4.350 0.004 0.000 0.279 43 T C -0.272 174.359 174.700 -0.116 0.000 0.991 43 T CA -0.300 61.716 62.100 -0.140 0.000 0.979 43 T CB 1.042 69.861 68.868 -0.082 0.000 0.943 43 T HN 0.570 nan 8.240 nan 0.000 0.444 44 M N 1.313 120.894 119.600 -0.033 0.000 2.530 44 M HA 0.447 4.930 4.480 0.004 0.000 0.307 44 M C 1.419 177.760 176.300 0.067 0.000 1.161 44 M CA -0.820 54.487 55.300 0.012 0.000 0.903 44 M CB 1.980 34.603 32.600 0.039 0.000 1.711 44 M HN 0.746 nan 8.290 nan 0.000 0.451 45 G N 0.764 109.598 108.800 0.056 0.000 2.679 45 G HA2 0.402 4.365 3.960 0.004 0.000 0.212 45 G HA3 0.402 4.365 3.960 0.004 0.000 0.212 45 G C 0.442 175.407 174.900 0.110 0.000 1.137 45 G CA 0.655 45.792 45.100 0.061 0.000 0.787 45 G HN 0.917 nan 8.290 nan 0.000 0.534 46 G N -1.325 107.581 108.800 0.176 0.000 2.321 46 G HA2 0.385 4.348 3.960 0.004 0.000 0.296 46 G HA3 0.385 4.348 3.960 0.004 0.000 0.296 46 G C -0.949 174.090 174.900 0.232 0.000 1.287 46 G CA 0.148 45.407 45.100 0.265 0.000 0.846 46 G HN 0.397 nan 8.290 nan 0.000 0.508 47 S N -0.882 114.905 115.700 0.146 0.000 2.549 47 S HA 0.509 4.981 4.470 0.004 0.000 0.279 47 S C 1.300 175.857 174.600 -0.073 0.000 1.321 47 S CA 1.530 59.621 58.200 -0.180 0.000 1.054 47 S CB 0.527 63.436 63.200 -0.486 0.000 0.899 47 S HN 2.568 nan 8.310 nan 0.000 0.497 48 G N 2.298 111.104 108.800 0.010 0.000 2.183 48 G HA2 -0.127 3.836 3.960 0.004 0.000 0.168 48 G HA3 -0.127 3.836 3.960 0.004 0.000 0.168 48 G C 0.162 175.302 174.900 0.399 0.000 1.008 48 G CA 0.165 45.384 45.100 0.198 0.000 0.677 48 G HN 0.994 nan 8.290 nan 0.000 0.498 49 T N -0.583 114.174 114.554 0.338 0.000 2.693 49 T HA 0.890 5.243 4.350 0.004 0.000 0.278 49 T C -0.119 174.826 174.700 0.409 0.000 0.994 49 T CA 1.062 63.400 62.100 0.398 0.000 1.033 49 T CB 1.764 70.777 68.868 0.242 0.000 1.342 49 T HN 1.626 nan 8.240 nan 0.000 0.538 50 S N -1.293 114.619 115.700 0.352 0.000 2.636 50 S HA 0.770 5.243 4.470 0.004 0.000 0.266 50 S C -0.669 174.043 174.600 0.187 0.000 1.147 50 S CA -0.464 57.866 58.200 0.217 0.000 0.815 50 S CB 1.097 64.494 63.200 0.327 0.000 1.119 50 S HN 1.233 nan 8.310 nan 0.000 0.470 51 G N -0.203 108.690 108.800 0.155 0.000 2.667 51 G HA2 0.634 4.596 3.960 0.004 0.000 0.298 51 G HA3 0.634 4.596 3.960 0.004 0.000 0.298 51 G C -1.448 173.783 174.900 0.552 0.000 1.377 51 G CA -0.593 44.742 45.100 0.392 0.000 0.964 51 G HN 0.741 nan 8.290 nan 0.000 0.493 52 T N 1.573 116.428 114.554 0.502 0.000 2.807 52 T HA 0.534 4.887 4.350 0.004 0.000 0.279 52 T C -0.114 174.634 174.700 0.080 0.000 0.993 52 T CA -0.255 62.018 62.100 0.289 0.000 0.970 52 T CB 1.093 70.085 68.868 0.207 0.000 0.950 52 T HN 0.303 nan 8.240 nan 0.000 0.441 53 L N 3.332 124.552 121.223 -0.005 0.000 2.287 53 L HA 0.580 4.922 4.340 0.004 0.000 0.287 53 L C 0.408 177.122 176.870 -0.260 0.000 1.022 53 L CA -0.821 53.832 54.840 -0.312 0.000 0.814 53 L CB 1.372 43.244 42.059 -0.312 0.000 1.217 53 L HN 0.381 nan 8.230 nan 0.000 0.420 54 R N 2.636 122.892 120.500 -0.407 0.000 2.407 54 R HA 0.600 4.942 4.340 0.004 0.000 0.303 54 R C -1.469 174.457 176.300 -0.624 0.000 0.981 54 R CA -0.395 55.478 56.100 -0.378 0.000 0.905 54 R CB 1.007 31.165 30.300 -0.236 0.000 1.099 54 R HN 0.318 nan 8.270 nan 0.000 0.459 55 F N 1.766 121.342 119.950 -0.624 0.000 2.522 55 F HA 0.371 4.900 4.527 0.003 0.000 0.324 55 F C -0.116 175.562 175.800 -0.202 0.000 1.077 55 F CA -0.583 57.117 58.000 -0.500 0.000 0.944 55 F CB 1.867 40.399 39.000 -0.779 0.000 1.175 55 F HN 0.574 nan 8.300 nan 0.000 0.468 56 H N 0.843 119.865 119.070 -0.079 0.000 2.771 56 H HA 0.785 5.343 4.556 0.003 0.000 0.361 56 H C -1.394 173.798 175.328 -0.227 0.000 1.108 56 H CA -0.630 55.351 56.048 -0.112 0.000 1.201 56 H CB 1.569 31.188 29.762 -0.240 0.000 1.681 56 H HN 0.805 nan 8.280 nan 0.000 0.534 57 A N 2.989 125.376 122.820 -0.722 0.000 2.320 57 A HA 0.275 4.598 4.320 0.004 0.000 0.334 57 A C 0.382 177.769 177.584 -0.328 0.000 1.147 57 A CA -0.551 51.079 52.037 -0.678 0.000 0.820 57 A CB 0.732 18.940 19.000 -1.320 0.000 1.218 57 A HN 0.956 nan 8.150 nan 0.000 0.482 58 D N 0.620 120.988 120.400 -0.054 0.000 2.221 58 D HA -0.167 4.475 4.640 0.004 0.000 0.204 58 D C 1.352 177.649 176.300 -0.006 0.000 0.982 58 D CA 1.982 56.016 54.000 0.057 0.000 0.857 58 D CB -0.025 40.825 40.800 0.084 0.000 0.934 58 D HN 0.693 nan 8.370 nan 0.000 0.475 59 N N -0.420 118.225 118.700 -0.092 0.000 2.461 59 N HA 0.030 4.772 4.740 0.004 0.000 0.188 59 N C 1.373 176.841 175.510 -0.069 0.000 1.134 59 N CA 1.007 54.020 53.050 -0.062 0.000 0.878 59 N CB 0.331 38.784 38.487 -0.057 0.000 0.972 59 N HN 0.231 nan 8.380 nan 0.000 0.456 60 G N -0.664 108.047 108.800 -0.148 0.000 2.238 60 G HA2 -0.250 3.713 3.960 0.004 0.000 0.217 60 G HA3 -0.250 3.713 3.960 0.004 0.000 0.217 60 G C -0.372 174.413 174.900 -0.192 0.000 0.996 60 G CA -0.089 44.942 45.100 -0.114 0.000 0.632 60 G HN 0.460 nan 8.290 nan 0.000 0.503 61 E N 1.179 121.266 120.200 -0.188 0.000 2.392 61 E HA 0.490 4.843 4.350 0.004 0.000 0.264 61 E C 0.443 177.057 176.600 0.023 0.000 1.024 61 E CA 0.808 57.217 56.400 0.016 0.000 0.903 61 E CB 0.975 30.812 29.700 0.229 0.000 0.963 61 E HN 0.732 nan 8.360 nan 0.000 0.432 62 S N 1.734 117.570 115.700 0.225 0.000 2.565 62 S HA 0.734 5.206 4.470 0.004 0.000 0.269 62 S C -1.126 173.606 174.600 0.220 0.000 1.153 62 S CA -1.079 57.270 58.200 0.248 0.000 0.835 62 S CB 1.030 64.326 63.200 0.159 0.000 1.122 62 S HN 0.529 nan 8.310 nan 0.000 0.462 63 F N -1.454 118.465 119.950 -0.051 0.000 2.741 63 F HA 0.836 5.365 4.527 0.003 0.000 0.311 63 F C -0.886 174.873 175.800 -0.069 0.000 1.149 63 F CA -0.518 57.358 58.000 -0.207 0.000 0.930 63 F CB 1.056 39.656 39.000 -0.667 0.000 1.312 63 F HN 0.836 nan 8.300 nan 0.000 0.450 64 T N 0.030 114.608 114.554 0.040 0.000 2.888 64 T HA 0.880 5.233 4.350 0.004 0.000 0.284 64 T C -0.758 174.048 174.700 0.176 0.000 1.017 64 T CA -0.380 61.729 62.100 0.014 0.000 1.022 64 T CB 1.558 70.458 68.868 0.055 0.000 1.013 64 T HN 1.431 nan 8.240 nan 0.000 0.465 65 A N 2.275 125.178 122.820 0.137 0.000 2.319 65 A HA 0.707 5.030 4.320 0.004 0.000 0.310 65 A C -0.008 177.494 177.584 -0.136 0.000 1.152 65 A CA -0.776 51.284 52.037 0.039 0.000 0.783 65 A CB 1.004 20.141 19.000 0.228 0.000 1.184 65 A HN 0.853 nan 8.150 nan 0.000 0.474 66 T N 2.189 116.491 114.554 -0.419 0.000 2.856 66 T HA 0.728 5.081 4.350 0.004 0.000 0.283 66 T C -1.063 173.072 174.700 -0.940 0.000 1.008 66 T CA 0.032 61.877 62.100 -0.425 0.000 0.997 66 T CB 0.516 69.183 68.868 -0.335 0.000 0.992 66 T HN 0.361 nan 8.240 nan 0.000 0.454 67 F N 0.777 120.465 119.950 -0.436 0.000 2.569 67 F HA 0.799 5.328 4.527 0.004 0.000 0.312 67 F C 0.658 176.047 175.800 -0.684 0.000 1.109 67 F CA -0.597 57.113 58.000 -0.483 0.000 0.919 67 F CB 2.431 41.359 39.000 -0.120 0.000 1.211 67 F HN 0.873 nan 8.300 nan 0.000 0.446 68 G N 0.468 108.814 108.800 -0.756 0.000 2.561 68 G HA2 0.583 4.546 3.960 0.004 0.000 0.310 68 G HA3 0.583 4.546 3.960 0.004 0.000 0.310 68 G C -2.397 172.355 174.900 -0.247 0.000 1.292 68 G CA -0.727 44.086 45.100 -0.478 0.000 0.811 68 G HN 0.474 nan 8.290 nan 0.000 0.482 69 V N 0.582 120.524 119.914 0.047 0.000 2.531 69 V HA 0.610 4.733 4.120 0.004 0.000 0.301 69 V C -1.052 175.164 176.094 0.202 0.000 1.034 69 V CA -0.633 61.671 62.300 0.006 0.000 0.865 69 V CB 1.481 33.015 31.823 -0.481 0.000 0.995 69 V HN 0.965 nan 8.190 nan 0.000 0.424 70 H N 4.774 123.908 119.070 0.106 0.000 2.658 70 H HA 0.404 4.962 4.556 0.005 0.000 0.337 70 H C 0.481 175.715 175.328 -0.156 0.000 1.009 70 H CA -0.180 55.846 56.048 -0.038 0.000 1.231 70 H CB 0.798 30.480 29.762 -0.133 0.000 1.508 70 H HN 0.769 nan 8.280 nan 0.000 0.517 71 N N 4.568 122.779 118.700 -0.815 0.000 2.727 71 N HA -0.294 4.448 4.740 0.004 0.000 0.249 71 N C -0.762 174.525 175.510 -0.373 0.000 1.048 71 N CA 1.099 53.715 53.050 -0.724 0.000 0.714 71 N CB -0.618 37.532 38.487 -0.563 0.000 0.959 71 N HN 0.856 nan 8.380 nan 0.000 0.544 72 Y N -3.630 116.583 120.300 -0.145 0.000 4.841 72 Y HA -0.294 4.259 4.550 0.005 0.000 0.242 72 Y C 0.310 176.173 175.900 -0.061 0.000 1.002 72 Y CA 1.269 59.319 58.100 -0.083 0.000 2.011 72 Y CB -1.832 36.655 38.460 0.045 0.000 1.554 72 Y HN 0.268 nan 8.280 nan 0.000 0.618 73 K N 1.330 121.720 120.400 -0.017 0.000 2.318 73 K HA 0.532 4.855 4.320 0.004 0.000 0.249 73 K C 0.149 176.733 176.600 -0.027 0.000 0.942 73 K CA -1.318 54.971 56.287 0.004 0.000 0.808 73 K CB 1.787 34.307 32.500 0.033 0.000 1.189 73 K HN 0.061 nan 8.250 nan 0.000 0.428 74 R N 2.689 123.126 120.500 -0.104 0.000 2.694 74 R HA 0.194 4.537 4.340 0.004 0.000 0.268 74 R C -0.687 175.587 176.300 -0.043 0.000 1.061 74 R CA 0.023 56.002 56.100 -0.201 0.000 1.133 74 R CB 0.355 30.264 30.300 -0.652 0.000 1.020 74 R HN 0.768 nan 8.270 nan 0.000 0.475 75 W N 1.513 122.739 121.300 -0.123 0.000 3.029 75 W HA 0.590 5.253 4.660 0.004 0.000 0.339 75 W C -1.516 175.021 176.519 0.030 0.000 1.198 75 W CA -1.244 56.054 57.345 -0.079 0.000 1.148 75 W CB 0.725 30.116 29.460 -0.115 0.000 1.451 75 W HN 0.901 nan 8.180 nan 0.000 0.564 76 C N 0.813 120.224 119.300 0.186 0.000 3.288 76 C HA 0.815 5.278 4.460 0.004 0.000 0.318 76 C C -1.396 173.587 174.990 -0.011 0.000 1.356 76 C CA -0.427 58.516 59.018 -0.126 0.000 1.359 76 C CB 1.632 29.362 27.740 -0.016 0.000 1.688 76 C HN 0.828 nan 8.230 nan 0.000 0.467 77 D N -0.392 119.905 120.400 -0.173 0.000 2.663 77 D HA 0.704 5.347 4.640 0.004 0.000 0.233 77 D C -1.609 174.688 176.300 -0.005 0.000 1.240 77 D CA -0.316 53.619 54.000 -0.107 0.000 0.774 77 D CB 1.654 42.492 40.800 0.062 0.000 1.443 77 D HN 0.775 nan 8.370 nan 0.000 0.441 78 I N 1.785 122.441 120.570 0.143 0.000 2.498 78 I HA 0.490 4.663 4.170 0.004 0.000 0.290 78 I C -0.711 175.515 176.117 0.181 0.000 1.032 78 I CA -1.029 60.384 61.300 0.188 0.000 1.073 78 I CB 2.135 40.249 38.000 0.191 0.000 1.251 78 I HN 0.123 nan 8.210 nan 0.000 0.426 79 V N 4.470 124.462 119.914 0.131 0.000 2.448 79 V HA 0.545 4.667 4.120 0.004 0.000 0.295 79 V C 0.287 176.406 176.094 0.042 0.000 1.025 79 V CA -0.451 61.898 62.300 0.080 0.000 0.859 79 V CB 1.709 33.564 31.823 0.054 0.000 0.988 79 V HN 0.903 nan 8.190 nan 0.000 0.431 80 T N 0.611 115.170 114.554 0.009 0.000 2.870 80 T HA 0.452 4.805 4.350 0.004 0.000 0.277 80 T C 0.318 175.034 174.700 0.027 0.000 1.000 80 T CA -0.557 61.529 62.100 -0.023 0.000 0.982 80 T CB 1.087 69.911 68.868 -0.073 0.000 1.249 80 T HN 0.582 nan 8.240 nan 0.000 0.589 81 N N 0.213 118.942 118.700 0.049 0.000 2.721 81 N HA -0.125 4.618 4.740 0.004 0.000 0.249 81 N C -0.541 174.996 175.510 0.045 0.000 1.072 81 N CA 0.353 53.437 53.050 0.056 0.000 0.710 81 N CB -1.851 36.664 38.487 0.048 0.000 0.993 81 N HN 0.684 nan 8.380 nan 0.000 0.547 82 L N 0.151 121.404 121.223 0.050 0.000 2.455 82 L HA 0.296 4.638 4.340 0.004 0.000 0.272 82 L C 1.425 178.318 176.870 0.039 0.000 1.174 82 L CA -0.119 54.743 54.840 0.038 0.000 0.869 82 L CB 0.361 42.444 42.059 0.039 0.000 1.130 82 L HN 0.243 nan 8.230 nan 0.000 0.474 83 A N 3.024 125.858 122.820 0.024 0.000 2.346 83 A HA 0.471 4.794 4.320 0.004 0.000 0.252 83 A C 1.273 178.870 177.584 0.021 0.000 1.089 83 A CA 0.343 52.393 52.037 0.022 0.000 0.797 83 A CB 0.512 19.518 19.000 0.010 0.000 1.047 83 A HN 0.934 nan 8.150 nan 0.000 0.494 84 A N 0.371 123.203 122.820 0.020 0.000 1.978 84 A HA -0.136 4.186 4.320 0.004 0.000 0.220 84 A C 1.327 178.911 177.584 0.000 0.000 1.170 84 A CA 2.030 54.074 52.037 0.012 0.000 0.636 84 A CB -0.584 18.422 19.000 0.010 0.000 0.810 84 A HN 0.881 nan 8.150 nan 0.000 0.448 85 D N -0.267 120.133 120.400 -0.001 0.000 2.328 85 D HA 0.014 4.657 4.640 0.004 0.000 0.221 85 D C 0.081 176.376 176.300 -0.009 0.000 1.072 85 D CA 0.137 54.134 54.000 -0.005 0.000 0.850 85 D CB -0.399 40.398 40.800 -0.005 0.000 0.922 85 D HN 0.519 nan 8.370 nan 0.000 0.516 86 E N 1.167 121.363 120.200 -0.008 0.000 2.282 86 E HA 0.141 4.493 4.350 0.004 0.000 0.247 86 E C 0.057 176.649 176.600 -0.013 0.000 1.113 86 E CA -0.290 56.102 56.400 -0.013 0.000 1.095 86 E CB 0.467 30.160 29.700 -0.013 0.000 1.328 86 E HN 0.310 nan 8.360 nan 0.000 0.463 87 T N -2.707 111.838 114.554 -0.014 0.000 2.754 87 T HA 0.191 4.544 4.350 0.004 0.000 0.286 87 T C 1.511 176.203 174.700 -0.013 0.000 0.997 87 T CA -0.263 61.825 62.100 -0.020 0.000 0.982 87 T CB 1.464 70.320 68.868 -0.020 0.000 1.027 87 T HN 0.251 nan 8.240 nan 0.000 0.529 88 G N 0.398 109.185 108.800 -0.022 0.000 2.422 88 G HA2 -0.175 3.787 3.960 0.004 0.000 0.218 88 G HA3 -0.175 3.787 3.960 0.004 0.000 0.218 88 G C 1.528 176.458 174.900 0.050 0.000 1.146 88 G CA 1.140 46.241 45.100 0.001 0.000 0.769 88 G HN 0.907 nan 8.290 nan 0.000 0.547 89 M N -0.104 119.525 119.600 0.048 0.000 2.229 89 M HA 0.095 4.578 4.480 0.004 0.000 0.264 89 M C 2.256 178.602 176.300 0.076 0.000 1.063 89 M CA 1.225 56.578 55.300 0.088 0.000 1.114 89 M CB -0.554 32.095 32.600 0.082 0.000 1.387 89 M HN -0.037 nan 8.290 nan 0.000 0.420 90 V N 1.652 121.586 119.914 0.034 0.000 2.261 90 V HA -0.238 3.885 4.120 0.004 0.000 0.246 90 V C 2.756 178.831 176.094 -0.032 0.000 1.047 90 V CA 1.608 63.910 62.300 0.003 0.000 1.015 90 V CB -0.700 31.115 31.823 -0.012 0.000 0.642 90 V HN 0.487 nan 8.190 nan 0.000 0.446 91 I N 0.662 121.216 120.570 -0.027 0.000 2.163 91 I HA -0.234 3.938 4.170 0.004 0.000 0.243 91 I C 2.447 178.552 176.117 -0.021 0.000 1.085 91 I CA 1.760 63.017 61.300 -0.071 0.000 1.347 91 I CB -1.595 36.405 38.000 -0.001 0.000 1.044 91 I HN 0.409 nan 8.210 nan 0.000 0.408 92 N N 1.171 119.957 118.700 0.144 0.000 2.104 92 N HA -0.264 4.478 4.740 0.004 0.000 0.190 92 N C 1.903 177.469 175.510 0.093 0.000 1.024 92 N CA 1.676 54.896 53.050 0.283 0.000 0.853 92 N CB -0.232 38.429 38.487 0.290 0.000 1.008 92 N HN 0.476 nan 8.380 nan 0.000 0.424 93 Q N 0.155 119.912 119.800 -0.071 0.000 2.167 93 Q HA -0.080 4.262 4.340 0.004 0.000 0.202 93 Q C 1.863 177.670 176.000 -0.320 0.000 0.970 93 Q CA 1.108 56.696 55.803 -0.358 0.000 0.855 93 Q CB -0.003 28.680 28.738 -0.092 0.000 0.911 93 Q HN 0.474 nan 8.270 nan 0.000 0.438 94 Q N -0.757 118.884 119.800 -0.265 0.000 2.234 94 Q HA -0.194 4.148 4.340 0.004 0.000 0.206 94 Q C 1.213 176.939 176.000 -0.457 0.000 0.980 94 Q CA 1.281 56.880 55.803 -0.340 0.000 0.869 94 Q CB -0.043 28.471 28.738 -0.372 0.000 0.912 94 Q HN 0.530 nan 8.270 nan 0.000 0.436 95 Y N -1.760 118.310 120.300 -0.383 0.000 2.574 95 Y HA -0.174 4.378 4.550 0.005 0.000 0.294 95 Y C 0.654 175.937 175.900 -1.029 0.000 1.142 95 Y CA 0.802 58.487 58.100 -0.691 0.000 1.314 95 Y CB 0.081 38.102 38.460 -0.732 0.000 0.991 95 Y HN 0.195 nan 8.280 nan 0.000 0.555 96 Y N -3.443 116.654 120.300 -0.338 0.000 2.588 96 Y HA 0.237 4.790 4.550 0.004 0.000 0.247 96 Y C 1.521 177.331 175.900 -0.150 0.000 1.157 96 Y CA -0.098 57.839 58.100 -0.272 0.000 1.215 96 Y CB 0.620 38.780 38.460 -0.500 0.000 1.245 96 Y HN -0.094 nan 8.280 nan 0.000 0.534 97 S N -1.391 114.250 115.700 -0.099 0.000 2.784 97 S HA 0.050 4.523 4.470 0.004 0.000 0.266 97 S C 0.268 174.813 174.600 -0.091 0.000 1.079 97 S CA -0.350 57.817 58.200 -0.054 0.000 0.989 97 S CB 0.847 64.019 63.200 -0.047 0.000 0.926 97 S HN 0.255 nan 8.310 nan 0.000 0.497 98 Q N 1.710 121.416 119.800 -0.156 0.000 2.314 98 Q HA 0.375 4.718 4.340 0.004 0.000 0.259 98 Q C 0.559 176.459 176.000 -0.167 0.000 0.951 98 Q CA -0.305 55.405 55.803 -0.155 0.000 0.909 98 Q CB 1.212 29.836 28.738 -0.190 0.000 1.236 98 Q HN -0.009 nan 8.270 nan 0.000 0.444 99 K N 3.296 123.621 120.400 -0.125 0.000 2.044 99 K HA -0.236 4.087 4.320 0.004 0.000 0.210 99 K C 1.472 177.986 176.600 -0.143 0.000 1.049 99 K CA 2.567 58.782 56.287 -0.121 0.000 0.927 99 K CB -0.049 32.400 32.500 -0.086 0.000 0.713 99 K HN 0.810 nan 8.250 nan 0.000 0.443 100 N N 0.487 119.105 118.700 -0.136 0.000 2.166 100 N HA -0.193 4.549 4.740 0.004 0.000 0.186 100 N C 1.482 176.890 175.510 -0.170 0.000 1.019 100 N CA 1.406 54.376 53.050 -0.134 0.000 0.856 100 N CB -0.415 38.007 38.487 -0.107 0.000 0.993 100 N HN 0.215 nan 8.380 nan 0.000 0.426 101 R N 0.642 121.004 120.500 -0.229 0.000 2.090 101 R HA 0.039 4.382 4.340 0.004 0.000 0.228 101 R C 2.028 178.189 176.300 -0.232 0.000 1.110 101 R CA 0.977 56.905 56.100 -0.287 0.000 0.973 101 R CB -0.271 29.661 30.300 -0.614 0.000 0.869 101 R HN 0.504 nan 8.270 nan 0.000 0.440 102 E N 1.058 121.082 120.200 -0.293 0.000 2.070 102 E HA -0.219 4.134 4.350 0.004 0.000 0.197 102 E C 1.903 178.276 176.600 -0.379 0.000 1.004 102 E CA 1.435 57.618 56.400 -0.362 0.000 0.805 102 E CB -0.032 29.506 29.700 -0.270 0.000 0.744 102 E HN 0.444 nan 8.360 nan 0.000 0.451 103 E N 0.356 120.394 120.200 -0.269 0.000 2.110 103 E HA -0.169 4.183 4.350 0.004 0.000 0.193 103 E C 2.088 178.530 176.600 -0.264 0.000 0.988 103 E CA 0.754 57.011 56.400 -0.239 0.000 0.804 103 E CB -0.110 29.495 29.700 -0.159 0.000 0.745 103 E HN 0.245 nan 8.360 nan 0.000 0.458 104 A N 1.754 124.426 122.820 -0.246 0.000 1.908 104 A HA -0.244 4.078 4.320 0.004 0.000 0.218 104 A C 2.119 179.475 177.584 -0.380 0.000 1.181 104 A CA 1.735 53.629 52.037 -0.239 0.000 0.627 104 A CB -0.494 18.429 19.000 -0.128 0.000 0.818 104 A HN 0.130 nan 8.150 nan 0.000 0.445 105 R N -0.063 120.016 120.500 -0.702 0.000 2.066 105 R HA -0.131 4.212 4.340 0.004 0.000 0.232 105 R C 1.867 177.567 176.300 -1.000 0.000 1.131 105 R CA 1.727 56.972 56.100 -1.426 0.000 0.955 105 R CB -0.359 28.716 30.300 -2.042 0.000 0.851 105 R HN 0.616 nan 8.270 nan 0.000 0.432 106 E N 0.040 119.761 120.200 -0.798 0.000 2.265 106 E HA -0.147 4.205 4.350 0.004 0.000 0.196 106 E C 2.017 178.463 176.600 -0.256 0.000 0.996 106 E CA 0.724 56.737 56.400 -0.644 0.000 0.832 106 E CB 0.027 29.452 29.700 -0.458 0.000 0.756 106 E HN 0.347 nan 8.360 nan 0.000 0.491 107 R N 0.553 120.923 120.500 -0.217 0.000 2.241 107 R HA -0.094 4.248 4.340 0.004 0.000 0.224 107 R C 0.269 176.555 176.300 -0.023 0.000 1.101 107 R CA 0.553 56.597 56.100 -0.093 0.000 0.995 107 R CB -0.135 30.114 30.300 -0.086 0.000 0.870 107 R HN 0.215 nan 8.270 nan 0.000 0.463 108 Q N 0.418 120.213 119.800 -0.008 0.000 2.451 108 Q HA -0.171 4.172 4.340 0.004 0.000 0.305 108 Q C -0.997 175.047 176.000 0.075 0.000 1.345 108 Q CA 0.233 56.091 55.803 0.091 0.000 0.854 108 Q CB -1.641 27.150 28.738 0.089 0.000 1.162 108 Q HN 0.382 nan 8.270 nan 0.000 0.440 109 L N 0.373 121.653 121.223 0.095 0.000 2.380 109 L HA 0.115 4.458 4.340 0.004 0.000 0.273 109 L C 1.563 178.493 176.870 0.100 0.000 1.138 109 L CA 0.573 55.472 54.840 0.098 0.000 0.832 109 L CB 0.842 42.973 42.059 0.119 0.000 1.124 109 L HN 0.367 nan 8.230 nan 0.000 0.454 110 S N 1.207 116.960 115.700 0.088 0.000 2.575 110 S HA 0.040 4.512 4.470 0.004 0.000 0.215 110 S C 0.342 175.137 174.600 0.325 0.000 0.966 110 S CA -0.404 57.870 58.200 0.124 0.000 0.911 110 S CB -0.158 63.069 63.200 0.046 0.000 0.780 110 S HN 0.841 nan 8.310 nan 0.000 0.514 111 N N -0.891 117.959 118.700 0.250 0.000 2.431 111 N HA 0.279 5.021 4.740 0.004 0.000 0.275 111 N C -2.397 173.269 175.510 0.259 0.000 1.091 111 N CA -0.337 52.849 53.050 0.227 0.000 0.922 111 N CB 1.911 40.489 38.487 0.151 0.000 1.666 111 N HN 0.202 nan 8.380 nan 0.000 0.484 112 Y N 1.705 122.044 120.300 0.066 0.000 2.480 112 Y HA 0.285 4.837 4.550 0.004 0.000 0.329 112 Y C -1.760 174.149 175.900 0.014 0.000 1.127 112 Y CA -0.517 57.605 58.100 0.038 0.000 1.037 112 Y CB 1.279 39.764 38.460 0.043 0.000 1.320 112 Y HN 0.653 nan 8.280 nan 0.000 0.446 113 E N 4.590 124.370 120.200 -0.699 0.000 2.369 113 E HA 0.808 5.161 4.350 0.004 0.000 0.270 113 E C -2.116 174.024 176.600 -0.766 0.000 0.909 113 E CA -1.221 54.834 56.400 -0.575 0.000 0.775 113 E CB 3.086 32.617 29.700 -0.281 0.000 1.270 113 E HN 0.524 nan 8.360 nan 0.000 0.445 114 V N 0.672 120.349 119.914 -0.395 0.000 3.167 114 V HA 0.395 4.518 4.120 0.004 0.000 0.293 114 V C -1.827 174.253 176.094 -0.024 0.000 1.379 114 V CA -0.767 61.405 62.300 -0.214 0.000 1.019 114 V CB 2.357 34.107 31.823 -0.123 0.000 1.115 114 V HN 0.753 nan 8.190 nan 0.000 0.442 115 K N 3.466 123.866 120.400 0.001 0.000 2.156 115 K HA 0.541 4.864 4.320 0.004 0.000 0.254 115 K C -0.567 176.107 176.600 0.123 0.000 0.950 115 K CA -0.771 55.544 56.287 0.047 0.000 0.849 115 K CB 1.450 33.938 32.500 -0.020 0.000 1.100 115 K HN 0.840 nan 8.250 nan 0.000 0.434 116 N N 0.338 119.164 118.700 0.210 0.000 2.448 116 N HA 0.142 4.885 4.740 0.004 0.000 0.274 116 N C 0.660 176.233 175.510 0.105 0.000 1.239 116 N CA -0.321 52.839 53.050 0.182 0.000 0.982 116 N CB 0.226 38.885 38.487 0.287 0.000 1.199 116 N HN 0.512 nan 8.380 nan 0.000 0.576 117 A N -0.232 122.641 122.820 0.090 0.000 2.024 117 A HA -0.156 4.166 4.320 0.004 0.000 0.220 117 A C 1.704 179.319 177.584 0.052 0.000 1.164 117 A CA 1.325 53.398 52.037 0.059 0.000 0.643 117 A CB -0.676 18.356 19.000 0.053 0.000 0.806 117 A HN 0.747 nan 8.150 nan 0.000 0.451 118 K N -1.730 118.711 120.400 0.069 0.000 2.459 118 K HA 0.202 4.525 4.320 0.004 0.000 0.193 118 K C 1.105 177.720 176.600 0.025 0.000 1.030 118 K CA 0.488 56.805 56.287 0.051 0.000 1.026 118 K CB -0.030 32.511 32.500 0.069 0.000 0.809 118 K HN 0.664 nan 8.250 nan 0.000 0.504 119 G N 2.044 110.855 108.800 0.020 0.000 2.175 119 G HA2 -0.300 3.663 3.960 0.004 0.000 0.244 119 G HA3 -0.300 3.663 3.960 0.004 0.000 0.244 119 G C -0.028 174.828 174.900 -0.073 0.000 0.982 119 G CA -0.139 44.950 45.100 -0.019 0.000 0.641 119 G HN 0.323 nan 8.290 nan 0.000 0.527 120 R N 0.530 120.976 120.500 -0.089 0.000 2.442 120 R HA 0.376 4.719 4.340 0.004 0.000 0.291 120 R C 0.182 176.184 176.300 -0.496 0.000 1.069 120 R CA -0.230 55.694 56.100 -0.293 0.000 1.022 120 R CB 0.148 30.256 30.300 -0.321 0.000 0.976 120 R HN 0.239 nan 8.270 nan 0.000 0.443 121 N N 2.642 121.001 118.700 -0.567 0.000 2.518 121 N HA 0.253 4.995 4.740 0.004 0.000 0.283 121 N C -1.667 173.284 175.510 -0.931 0.000 1.119 121 N CA -0.017 52.716 53.050 -0.529 0.000 0.983 121 N CB 0.574 38.869 38.487 -0.319 0.000 1.139 121 N HN 0.301 nan 8.380 nan 0.000 0.465 122 F N 0.249 119.985 119.950 -0.356 0.000 2.556 122 F HA 0.412 4.941 4.527 0.003 0.000 0.314 122 F C 0.171 175.771 175.800 -0.334 0.000 1.106 122 F CA -0.818 56.900 58.000 -0.470 0.000 0.911 122 F CB 1.902 40.450 39.000 -0.753 0.000 1.190 122 F HN 0.356 nan 8.300 nan 0.000 0.448 123 E N 3.188 123.324 120.200 -0.106 0.000 2.292 123 E HA 0.633 4.985 4.350 0.004 0.000 0.272 123 E C -1.743 174.851 176.600 -0.009 0.000 0.881 123 E CA -0.583 55.772 56.400 -0.076 0.000 0.754 123 E CB 2.077 31.720 29.700 -0.095 0.000 1.201 123 E HN 0.646 nan 8.360 nan 0.000 0.425 124 I N 3.923 124.517 120.570 0.041 0.000 2.404 124 I HA 0.427 4.600 4.170 0.004 0.000 0.293 124 I C -0.750 175.425 176.117 0.098 0.000 0.992 124 I CA -1.042 60.304 61.300 0.078 0.000 1.149 124 I CB 1.890 39.919 38.000 0.047 0.000 1.315 124 I HN 0.283 nan 8.210 nan 0.000 0.446 125 V N 7.507 127.467 119.914 0.078 0.000 2.623 125 V HA 0.420 4.543 4.120 0.004 0.000 0.304 125 V C -1.391 174.767 176.094 0.107 0.000 1.054 125 V CA -0.382 61.989 62.300 0.118 0.000 0.882 125 V CB 1.689 33.556 31.823 0.073 0.000 1.002 125 V HN 0.485 nan 8.190 nan 0.000 0.424 126 Y N 4.649 125.029 120.300 0.134 0.000 2.436 126 Y HA 0.312 4.865 4.550 0.004 0.000 0.343 126 Y C 1.873 177.842 175.900 0.115 0.000 1.008 126 Y CA 0.623 58.809 58.100 0.143 0.000 1.241 126 Y CB 1.738 40.281 38.460 0.139 0.000 1.153 126 Y HN 0.828 nan 8.280 nan 0.000 0.521 127 T N -1.708 112.985 114.554 0.232 0.000 3.057 127 T HA 0.050 4.402 4.350 0.004 0.000 0.254 127 T C 0.298 175.094 174.700 0.160 0.000 1.094 127 T CA 0.248 62.441 62.100 0.156 0.000 1.088 127 T CB 0.094 69.023 68.868 0.100 0.000 0.934 127 T HN 0.400 nan 8.240 nan 0.000 0.497 128 E N 0.713 121.062 120.200 0.248 0.000 2.325 128 E HA 0.671 5.024 4.350 0.004 0.000 0.248 128 E C -0.067 176.704 176.600 0.285 0.000 0.912 128 E CA -0.582 55.958 56.400 0.232 0.000 0.782 128 E CB 1.058 30.905 29.700 0.244 0.000 1.264 128 E HN 0.147 nan 8.360 nan 0.000 0.417 129 A N 4.428 127.361 122.820 0.189 0.000 2.430 129 A HA 0.326 4.649 4.320 0.004 0.000 0.243 129 A C -0.111 177.505 177.584 0.054 0.000 1.254 129 A CA -0.173 51.925 52.037 0.102 0.000 0.914 129 A CB 0.119 19.161 19.000 0.070 0.000 0.998 129 A HN 0.507 nan 8.150 nan 0.000 0.515 130 E N -1.284 118.976 120.200 0.099 0.000 2.312 130 E HA 0.587 4.939 4.350 0.004 0.000 0.267 130 E C 0.425 177.097 176.600 0.121 0.000 0.894 130 E CA -0.308 56.148 56.400 0.093 0.000 0.773 130 E CB 1.736 31.482 29.700 0.076 0.000 1.241 130 E HN 0.668 nan 8.360 nan 0.000 0.432 131 G N 1.706 110.586 108.800 0.132 0.000 2.632 131 G HA2 -0.295 3.668 3.960 0.004 0.000 0.224 131 G HA3 -0.295 3.668 3.960 0.004 0.000 0.224 131 G C -0.026 174.981 174.900 0.179 0.000 1.341 131 G CA 0.034 45.210 45.100 0.127 0.000 0.880 131 G HN 0.558 nan 8.290 nan 0.000 0.566 132 N N 0.415 119.145 118.700 0.049 0.000 2.299 132 N HA 0.254 4.997 4.740 0.004 0.000 0.187 132 N C 0.058 175.590 175.510 0.036 0.000 1.099 132 N CA 0.868 53.871 53.050 -0.077 0.000 0.867 132 N CB 0.522 38.772 38.487 -0.394 0.000 0.974 132 N HN 0.554 nan 8.380 nan 0.000 0.477 133 D N 0.613 121.059 120.400 0.077 0.000 2.458 133 D HA 0.276 4.918 4.640 0.004 0.000 0.258 133 D C -1.054 175.331 176.300 0.142 0.000 1.134 133 D CA -0.299 53.747 54.000 0.078 0.000 0.915 133 D CB 0.180 41.038 40.800 0.096 0.000 1.028 133 D HN -0.025 nan 8.370 nan 0.000 0.508 134 L N 3.051 124.324 121.223 0.083 0.000 2.334 134 L HA 0.529 4.871 4.340 0.004 0.000 0.275 134 L C 0.140 177.014 176.870 0.008 0.000 1.036 134 L CA -0.828 54.127 54.840 0.192 0.000 0.807 134 L CB 1.716 43.943 42.059 0.280 0.000 1.231 134 L HN 0.314 nan 8.230 nan 0.000 0.438 135 H N 1.680 120.888 119.070 0.230 0.000 2.667 135 H HA 0.731 5.289 4.556 0.004 0.000 0.353 135 H C -0.997 174.359 175.328 0.046 0.000 1.072 135 H CA -0.683 55.432 56.048 0.112 0.000 1.214 135 H CB 2.270 32.090 29.762 0.097 0.000 1.600 135 H HN 0.709 nan 8.280 nan 0.000 0.527 136 A N 3.245 126.050 122.820 -0.026 0.000 2.475 136 A HA 0.435 4.758 4.320 0.004 0.000 0.301 136 A C -0.787 176.799 177.584 0.003 0.000 1.059 136 A CA -0.982 50.948 52.037 -0.178 0.000 0.710 136 A CB 1.493 20.099 19.000 -0.657 0.000 1.288 136 A HN 0.650 nan 8.150 nan 0.000 0.408 137 N N 0.625 119.364 118.700 0.064 0.000 2.430 137 N HA 0.510 5.253 4.740 0.004 0.000 0.292 137 N C -1.304 174.304 175.510 0.164 0.000 1.051 137 N CA -0.382 52.772 53.050 0.173 0.000 0.917 137 N CB 1.940 40.510 38.487 0.138 0.000 1.164 137 N HN 0.551 nan 8.380 nan 0.000 0.484 138 L N 3.172 124.523 121.223 0.214 0.000 2.276 138 L HA 0.573 4.916 4.340 0.004 0.000 0.286 138 L C -1.041 175.902 176.870 0.122 0.000 1.024 138 L CA -0.309 54.629 54.840 0.164 0.000 0.826 138 L CB 0.297 42.469 42.059 0.189 0.000 1.211 138 L HN 0.443 nan 8.230 nan 0.000 0.422 139 I N 6.468 127.059 120.570 0.035 0.000 2.362 139 I HA 0.395 4.567 4.170 0.004 0.000 0.289 139 I C -0.439 175.594 176.117 -0.139 0.000 0.994 139 I CA -0.408 60.886 61.300 -0.010 0.000 1.158 139 I CB 1.418 39.380 38.000 -0.064 0.000 1.315 139 I HN 0.484 nan 8.210 nan 0.000 0.451 140 I N 5.358 125.826 120.570 -0.170 0.000 2.336 140 I HA 0.434 4.607 4.170 0.004 0.000 0.292 140 I C 0.936 176.858 176.117 -0.325 0.000 0.991 140 I CA -0.250 60.838 61.300 -0.353 0.000 1.227 140 I CB 1.475 39.266 38.000 -0.348 0.000 1.366 140 I HN 0.637 nan 8.210 nan 0.000 0.466 141 G N 0.000 108.502 108.800 -0.496 0.000 5.446 141 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 141 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 141 G CA 0.000 44.895 45.100 -0.342 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925