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 2iff_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASPGEKVT MTcSASSSVN YMYWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPVR FSGSGSGTSY SLTISSMETE DAATYYcQQW GRNPTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN EC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 2.217 122.788 120.570 0.002 0.000 2.638 2 I HA 0.249 4.391 4.170 -0.047 0.000 0.286 2 I C -0.061 176.065 176.117 0.014 0.000 1.088 2 I CA -0.375 60.933 61.300 0.012 0.000 1.397 2 I CB 1.095 39.106 38.000 0.018 0.000 1.414 2 I HN -0.091 nan 8.210 nan 0.000 0.566 3 V N 6.709 126.636 119.914 0.022 0.000 2.465 3 V HA 0.382 4.474 4.120 -0.047 0.000 0.279 3 V C 0.023 176.138 176.094 0.034 0.000 1.045 3 V CA -0.627 61.690 62.300 0.028 0.000 0.938 3 V CB 1.019 32.860 31.823 0.030 0.000 0.986 3 V HN 0.380 nan 8.190 nan 0.000 0.467 4 L N 4.869 126.114 121.223 0.038 0.000 2.362 4 L HA 0.734 5.046 4.340 -0.047 0.000 0.275 4 L C -0.113 176.790 176.870 0.055 0.000 0.998 4 L CA -0.436 54.428 54.840 0.040 0.000 0.820 4 L CB 2.315 44.384 42.059 0.017 0.000 1.270 4 L HN 0.727 nan 8.230 nan 0.000 0.415 5 T N -0.739 113.853 114.554 0.063 0.000 2.848 5 T HA 0.483 4.805 4.350 -0.047 0.000 0.285 5 T C -0.630 174.123 174.700 0.088 0.000 0.995 5 T CA -0.907 61.236 62.100 0.072 0.000 0.970 5 T CB 1.950 70.856 68.868 0.064 0.000 0.976 5 T HN 0.495 nan 8.240 nan 0.000 0.441 6 Q N 1.866 121.724 119.800 0.096 0.000 2.325 6 Q HA 0.537 4.849 4.340 -0.047 0.000 0.262 6 Q C -0.714 175.355 176.000 0.114 0.000 0.968 6 Q CA -0.708 55.169 55.803 0.123 0.000 0.877 6 Q CB 1.793 30.611 28.738 0.134 0.000 1.253 6 Q HN 0.737 nan 8.270 nan 0.000 0.448 7 S N 4.519 120.294 115.700 0.125 0.000 2.442 7 S HA 0.534 4.976 4.470 -0.047 0.000 0.297 7 S C -2.146 172.519 174.600 0.109 0.000 1.131 7 S CA -1.064 57.196 58.200 0.100 0.000 1.092 7 S CB 1.088 64.342 63.200 0.089 0.000 0.998 7 S HN 0.480 nan 8.310 nan 0.000 0.478 8 P HA 0.530 nan 4.420 nan 0.000 0.325 8 P C 0.457 177.798 177.300 0.068 0.000 1.298 8 P CA -0.622 62.519 63.100 0.069 0.000 0.771 8 P CB 0.964 32.696 31.700 0.053 0.000 1.389 9 A N -0.473 122.375 122.820 0.047 0.000 1.855 9 A HA 0.146 4.438 4.320 -0.047 0.000 0.213 9 A C 1.142 178.743 177.584 0.029 0.000 1.195 9 A CA 1.338 53.396 52.037 0.035 0.000 0.610 9 A CB -0.647 18.363 19.000 0.017 0.000 0.837 9 A HN 0.430 nan 8.150 nan 0.000 0.444 10 I N -1.018 119.567 120.570 0.026 0.000 2.689 10 I HA 0.570 4.712 4.170 -0.047 0.000 0.299 10 I C -0.622 175.524 176.117 0.049 0.000 1.059 10 I CA -0.338 60.981 61.300 0.031 0.000 1.055 10 I CB 1.379 39.383 38.000 0.006 0.000 1.243 10 I HN 0.259 nan 8.210 nan 0.000 0.425 11 M N 2.824 122.465 119.600 0.068 0.000 2.501 11 M HA 0.468 4.920 4.480 -0.047 0.000 0.293 11 M C -0.564 175.794 176.300 0.096 0.000 1.192 11 M CA -0.371 54.973 55.300 0.074 0.000 0.886 11 M CB 2.820 35.461 32.600 0.069 0.000 1.710 11 M HN 0.484 nan 8.290 nan 0.000 0.457 12 S N 1.206 116.966 115.700 0.101 0.000 2.593 12 S HA 0.960 5.401 4.470 -0.047 0.000 0.297 12 S C -0.925 173.725 174.600 0.082 0.000 1.112 12 S CA -0.844 57.434 58.200 0.130 0.000 1.043 12 S CB 1.973 65.281 63.200 0.181 0.000 1.054 12 S HN 0.781 nan 8.310 nan 0.000 0.516 13 A N 1.205 124.064 122.820 0.064 0.000 2.594 13 A HA 0.719 5.011 4.320 -0.047 0.000 0.296 13 A C -0.631 176.958 177.584 0.009 0.000 1.061 13 A CA -0.777 51.277 52.037 0.028 0.000 0.689 13 A CB 0.984 19.994 19.000 0.017 0.000 1.280 13 A HN 0.613 nan 8.150 nan 0.000 0.406 14 S N 1.531 117.227 115.700 -0.008 0.000 2.672 14 S HA 0.683 5.125 4.470 -0.047 0.000 0.276 14 S C -2.553 172.034 174.600 -0.021 0.000 1.207 14 S CA -1.057 57.129 58.200 -0.023 0.000 1.002 14 S CB 0.749 63.934 63.200 -0.026 0.000 0.998 14 S HN 0.570 nan 8.310 nan 0.000 0.542 15 P HA 0.135 nan 4.420 nan 0.000 0.266 15 P C 1.010 178.293 177.300 -0.028 0.000 1.186 15 P CA 1.269 64.355 63.100 -0.023 0.000 0.767 15 P CB 0.119 31.808 31.700 -0.018 0.000 0.820 16 G N 0.610 109.389 108.800 -0.034 0.000 2.267 16 G HA2 -0.283 3.648 3.960 -0.047 0.000 0.257 16 G HA3 -0.283 3.648 3.960 -0.047 0.000 0.257 16 G C 0.285 175.160 174.900 -0.043 0.000 0.998 16 G CA 0.120 45.198 45.100 -0.037 0.000 0.620 16 G HN 0.601 nan 8.290 nan 0.000 0.529 17 E N 0.520 120.694 120.200 -0.043 0.000 2.318 17 E HA 0.530 4.852 4.350 -0.047 0.000 0.265 17 E C 0.167 176.728 176.600 -0.064 0.000 1.069 17 E CA -0.680 55.694 56.400 -0.044 0.000 0.893 17 E CB 0.532 30.213 29.700 -0.030 0.000 1.076 17 E HN 0.219 nan 8.360 nan 0.000 0.414 18 K N 2.188 122.549 120.400 -0.065 0.000 2.183 18 K HA 0.337 4.629 4.320 -0.047 0.000 0.274 18 K C -1.438 175.111 176.600 -0.085 0.000 1.009 18 K CA -0.572 55.662 56.287 -0.088 0.000 0.888 18 K CB 1.221 33.674 32.500 -0.078 0.000 1.078 18 K HN 0.237 nan 8.250 nan 0.000 0.459 19 V N 2.981 122.824 119.914 -0.119 0.000 2.555 19 V HA 0.406 4.498 4.120 -0.047 0.000 0.302 19 V C -0.686 175.332 176.094 -0.127 0.000 1.038 19 V CA -0.589 61.646 62.300 -0.107 0.000 0.887 19 V CB 2.110 33.860 31.823 -0.121 0.000 0.991 19 V HN 0.873 nan 8.190 nan 0.000 0.434 20 T N 6.236 120.737 114.554 -0.088 0.000 2.928 20 T HA 0.594 4.916 4.350 -0.047 0.000 0.296 20 T C -0.541 174.133 174.700 -0.042 0.000 1.000 20 T CA -0.494 61.553 62.100 -0.088 0.000 0.989 20 T CB 1.233 70.067 68.868 -0.057 0.000 1.005 20 T HN 0.697 nan 8.240 nan 0.000 0.442 21 M N 1.087 120.660 119.600 -0.046 0.000 2.535 21 M HA 0.783 5.234 4.480 -0.047 0.000 0.314 21 M C -0.997 175.415 176.300 0.186 0.000 1.153 21 M CA -0.725 54.619 55.300 0.074 0.000 0.924 21 M CB 2.008 34.676 32.600 0.113 0.000 1.710 21 M HN 0.291 nan 8.290 nan 0.000 0.451 22 T N 1.554 116.259 114.554 0.253 0.000 2.829 22 T HA 0.513 4.835 4.350 -0.047 0.000 0.280 22 T C -1.313 173.589 174.700 0.336 0.000 0.999 22 T CA -0.586 61.693 62.100 0.298 0.000 0.983 22 T CB 1.590 70.562 68.868 0.173 0.000 0.968 22 T HN 0.850 nan 8.240 nan 0.000 0.446 23 c N 3.306 122.131 118.600 0.375 0.000 2.340 23 c HA 0.765 5.307 4.570 -0.047 0.000 0.323 23 c C -0.241 173.982 174.090 0.221 0.000 1.260 23 c CA -0.317 56.146 56.329 0.222 0.000 1.464 23 c CB -0.483 42.056 42.510 0.048 0.000 2.156 23 c HN 0.913 nan 8.230 nan 0.000 0.476 24 S N 3.711 119.504 115.700 0.155 0.000 2.503 24 S HA 0.849 5.290 4.470 -0.047 0.000 0.301 24 S C -0.356 174.315 174.600 0.117 0.000 1.087 24 S CA -0.480 57.810 58.200 0.151 0.000 1.042 24 S CB 1.713 64.981 63.200 0.113 0.000 1.043 24 S HN 1.173 nan 8.310 nan 0.000 0.489 25 A N 1.507 124.404 122.820 0.129 0.000 2.318 25 A HA 0.604 4.896 4.320 -0.047 0.000 0.324 25 A C 1.076 178.705 177.584 0.076 0.000 1.170 25 A CA -0.649 51.443 52.037 0.091 0.000 0.810 25 A CB 0.596 19.657 19.000 0.103 0.000 1.198 25 A HN 0.937 nan 8.150 nan 0.000 0.484 26 S N 1.253 116.986 115.700 0.055 0.000 2.469 26 S HA 0.030 4.472 4.470 -0.047 0.000 0.238 26 S C 0.670 175.296 174.600 0.043 0.000 0.998 26 S CA 1.155 59.383 58.200 0.046 0.000 0.957 26 S CB -0.367 62.854 63.200 0.036 0.000 0.764 26 S HN 0.784 nan 8.310 nan 0.000 0.514 27 S N 0.460 116.189 115.700 0.049 0.000 2.556 27 S HA 0.522 4.964 4.470 -0.047 0.000 0.271 27 S C -0.717 173.921 174.600 0.063 0.000 1.135 27 S CA -0.945 57.282 58.200 0.046 0.000 0.858 27 S CB 1.868 65.089 63.200 0.034 0.000 1.114 27 S HN 0.310 nan 8.310 nan 0.000 0.468 28 S N 1.570 117.308 115.700 0.063 0.000 2.558 28 S HA 0.313 4.754 4.470 -0.047 0.000 0.293 28 S C 0.308 174.960 174.600 0.086 0.000 1.292 28 S CA -0.643 57.606 58.200 0.081 0.000 1.063 28 S CB -0.196 63.038 63.200 0.057 0.000 0.831 28 S HN 0.864 nan 8.310 nan 0.000 0.499 29 V N 0.605 120.594 119.914 0.124 0.000 2.769 29 V HA 0.553 4.645 4.120 -0.047 0.000 0.312 29 V C 0.347 176.512 176.094 0.118 0.000 1.061 29 V CA -1.051 61.310 62.300 0.102 0.000 0.931 29 V CB 1.879 33.731 31.823 0.048 0.000 1.010 29 V HN 0.601 nan 8.190 nan 0.000 0.433 30 N N 0.927 119.690 118.700 0.106 0.000 2.300 30 N HA 0.210 4.921 4.740 -0.047 0.000 0.179 30 N C -0.656 174.742 175.510 -0.186 0.000 1.016 30 N CA 1.269 54.319 53.050 0.000 0.000 0.876 30 N CB -0.131 38.432 38.487 0.126 0.000 0.979 30 N HN 0.818 nan 8.380 nan 0.000 0.432 31 Y N -1.634 118.741 120.300 0.125 0.000 2.670 31 Y HA 0.512 5.034 4.550 -0.047 0.000 0.334 31 Y C -0.505 175.297 175.900 -0.164 0.000 1.185 31 Y CA -1.032 57.099 58.100 0.052 0.000 1.053 31 Y CB 1.329 39.859 38.460 0.117 0.000 1.298 31 Y HN -0.283 nan 8.280 nan 0.000 0.459 32 M N 1.165 120.656 119.600 -0.182 0.000 2.572 32 M HA 0.458 4.910 4.480 -0.047 0.000 0.299 32 M C -1.928 174.149 176.300 -0.372 0.000 1.205 32 M CA -0.899 54.227 55.300 -0.289 0.000 0.876 32 M CB 2.403 34.699 32.600 -0.506 0.000 1.728 32 M HN 0.694 nan 8.290 nan 0.000 0.458 33 Y N -0.189 120.074 120.300 -0.061 0.000 2.442 33 Y HA 0.485 5.007 4.550 -0.048 0.000 0.344 33 Y C -1.215 174.634 175.900 -0.086 0.000 0.976 33 Y CA -0.544 57.544 58.100 -0.020 0.000 1.040 33 Y CB 1.717 40.137 38.460 -0.067 0.000 1.228 33 Y HN 0.589 nan 8.280 nan 0.000 0.451 34 W N 2.797 124.124 121.300 0.045 0.000 2.702 34 W HA 0.640 5.271 4.660 -0.049 0.000 0.331 34 W C -1.484 175.045 176.519 0.017 0.000 1.049 34 W CA -0.908 56.541 57.345 0.174 0.000 1.230 34 W CB 1.234 30.821 29.460 0.211 0.000 1.408 34 W HN 0.337 nan 8.180 nan 0.000 0.492 35 Y N 1.411 122.007 120.300 0.493 0.000 2.485 35 Y HA 0.416 4.937 4.550 -0.049 0.000 0.345 35 Y C 0.184 176.214 175.900 0.217 0.000 0.998 35 Y CA -1.319 56.993 58.100 0.353 0.000 1.059 35 Y CB 2.081 40.719 38.460 0.297 0.000 1.234 35 Y HN 0.426 nan 8.280 nan 0.000 0.461 36 Q N 1.702 121.550 119.800 0.079 0.000 2.348 36 Q HA 0.628 4.940 4.340 -0.047 0.000 0.271 36 Q C -1.524 174.354 176.000 -0.204 0.000 1.067 36 Q CA -1.106 54.483 55.803 -0.356 0.000 0.839 36 Q CB 2.781 30.933 28.738 -0.977 0.000 1.354 36 Q HN 0.698 nan 8.270 nan 0.000 0.447 37 Q N 1.486 121.116 119.800 -0.283 0.000 2.285 37 Q HA 0.381 4.693 4.340 -0.047 0.000 0.269 37 Q C -1.633 174.243 176.000 -0.207 0.000 1.030 37 Q CA -0.641 55.079 55.803 -0.138 0.000 0.788 37 Q CB 1.975 30.735 28.738 0.038 0.000 1.266 37 Q HN 0.647 nan 8.270 nan 0.000 0.438 38 K N 1.669 121.979 120.400 -0.150 0.000 2.185 38 K HA 0.302 4.594 4.320 -0.047 0.000 0.269 38 K C -0.523 176.035 176.600 -0.070 0.000 0.987 38 K CA -0.514 55.699 56.287 -0.122 0.000 0.865 38 K CB 1.501 33.942 32.500 -0.100 0.000 1.090 38 K HN 0.725 nan 8.250 nan 0.000 0.450 39 S N 1.158 116.824 115.700 -0.055 0.000 2.509 39 S HA 0.278 4.719 4.470 -0.047 0.000 0.287 39 S C 1.008 175.593 174.600 -0.025 0.000 1.248 39 S CA 0.235 58.417 58.200 -0.030 0.000 1.089 39 S CB 0.440 63.629 63.200 -0.018 0.000 0.900 39 S HN 0.966 nan 8.310 nan 0.000 0.496 40 G N 2.419 111.206 108.800 -0.021 0.000 2.551 40 G HA2 -0.032 3.900 3.960 -0.047 0.000 0.186 40 G HA3 -0.032 3.900 3.960 -0.047 0.000 0.186 40 G C 0.066 174.956 174.900 -0.017 0.000 1.002 40 G CA -0.046 45.044 45.100 -0.017 0.000 0.723 40 G HN 1.370 nan 8.290 nan 0.000 0.481 41 T N -0.328 114.214 114.554 -0.021 0.000 2.865 41 T HA 0.711 5.033 4.350 -0.047 0.000 0.294 41 T C 0.189 174.877 174.700 -0.020 0.000 1.119 41 T CA 0.174 62.264 62.100 -0.017 0.000 1.007 41 T CB 1.589 70.449 68.868 -0.012 0.000 1.225 41 T HN 0.994 nan 8.240 nan 0.000 0.515 42 S N 1.151 116.842 115.700 -0.015 0.000 2.579 42 S HA 0.398 4.840 4.470 -0.047 0.000 0.275 42 S C -2.452 172.146 174.600 -0.003 0.000 1.345 42 S CA -0.952 57.237 58.200 -0.019 0.000 1.031 42 S CB -0.892 62.301 63.200 -0.012 0.000 0.892 42 S HN 0.612 nan 8.310 nan 0.000 0.529 43 P HA 0.247 nan 4.420 nan 0.000 0.267 43 P C -0.562 176.818 177.300 0.134 0.000 1.201 43 P CA -0.078 63.059 63.100 0.062 0.000 0.775 43 P CB 0.338 32.052 31.700 0.023 0.000 0.854 44 K N 1.806 122.326 120.400 0.199 0.000 2.378 44 K HA 0.357 4.649 4.320 -0.047 0.000 0.252 44 K C -0.717 176.096 176.600 0.356 0.000 0.931 44 K CA -0.963 55.472 56.287 0.248 0.000 0.794 44 K CB 1.282 33.915 32.500 0.221 0.000 1.181 44 K HN 0.193 nan 8.250 nan 0.000 0.425 45 R N 4.278 124.951 120.500 0.289 0.000 2.370 45 R HA 0.064 4.376 4.340 -0.047 0.000 0.309 45 R C 0.069 176.500 176.300 0.219 0.000 1.059 45 R CA 0.169 56.294 56.100 0.042 0.000 0.981 45 R CB 0.264 30.539 30.300 -0.042 0.000 0.972 45 R HN 0.846 nan 8.270 nan 0.000 0.437 46 W N 4.663 125.902 121.300 -0.102 0.000 2.848 46 W HA 0.183 4.816 4.660 -0.044 0.000 0.288 46 W C 0.032 176.541 176.519 -0.016 0.000 1.060 46 W CA 0.102 57.415 57.345 -0.053 0.000 1.712 46 W CB 0.437 29.881 29.460 -0.026 0.000 1.155 46 W HN 0.389 nan 8.180 nan 0.000 0.540 47 I N 0.614 121.329 120.570 0.242 0.000 2.493 47 I HA 0.243 4.385 4.170 -0.047 0.000 0.298 47 I C -0.745 175.452 176.117 0.134 0.000 0.998 47 I CA -1.108 60.260 61.300 0.113 0.000 1.137 47 I CB 1.820 39.896 38.000 0.128 0.000 1.310 47 I HN -0.048 nan 8.210 nan 0.000 0.445 48 Y N 1.044 121.279 120.300 -0.107 0.000 2.638 48 Y HA 0.495 5.016 4.550 -0.048 0.000 0.339 48 Y C -0.369 175.319 175.900 -0.354 0.000 1.084 48 Y CA -1.672 56.269 58.100 -0.265 0.000 1.068 48 Y CB 0.537 38.977 38.460 -0.033 0.000 1.294 48 Y HN 0.530 nan 8.280 nan 0.000 0.480 49 D N 1.362 121.460 120.400 -0.502 0.000 2.706 49 D HA -0.203 4.409 4.640 -0.047 0.000 0.230 49 D C 0.744 177.024 176.300 -0.032 0.000 1.184 49 D CA 1.921 55.764 54.000 -0.261 0.000 0.628 49 D CB -1.304 39.427 40.800 -0.115 0.000 1.019 49 D HN 0.962 nan 8.370 nan 0.000 0.415 50 T N -3.350 111.151 114.554 -0.089 0.000 12.481 50 T HA -0.352 3.970 4.350 -0.047 0.000 0.418 50 T C 1.234 175.962 174.700 0.048 0.000 1.450 50 T CA 2.396 64.556 62.100 0.099 0.000 2.393 50 T CB -1.418 67.598 68.868 0.246 0.000 2.837 50 T HN 0.558 nan 8.240 nan 0.000 0.792 51 S N 0.050 115.722 115.700 -0.048 0.000 2.666 51 S HA 0.487 4.929 4.470 -0.047 0.000 0.239 51 S C -0.027 174.449 174.600 -0.206 0.000 1.031 51 S CA -0.565 57.583 58.200 -0.087 0.000 1.015 51 S CB 0.662 63.835 63.200 -0.045 0.000 0.981 51 S HN 0.421 nan 8.310 nan 0.000 0.547 52 K N 2.385 122.540 120.400 -0.409 0.000 2.258 52 K HA 0.473 4.765 4.320 -0.047 0.000 0.284 52 K C -0.626 175.621 176.600 -0.588 0.000 1.051 52 K CA -0.173 55.727 56.287 -0.644 0.000 0.923 52 K CB 0.637 32.393 32.500 -1.240 0.000 1.046 52 K HN 0.290 nan 8.250 nan 0.000 0.474 53 L N 2.998 124.030 121.223 -0.317 0.000 2.290 53 L HA 0.377 4.689 4.340 -0.047 0.000 0.284 53 L C 0.531 177.372 176.870 -0.048 0.000 1.078 53 L CA -0.866 53.848 54.840 -0.210 0.000 0.815 53 L CB 1.172 43.107 42.059 -0.207 0.000 1.162 53 L HN 0.675 nan 8.230 nan 0.000 0.435 54 A N 2.494 125.317 122.820 0.005 0.000 2.366 54 A HA 0.295 4.587 4.320 -0.047 0.000 0.249 54 A C 0.715 178.251 177.584 -0.080 0.000 1.084 54 A CA -0.456 51.635 52.037 0.089 0.000 0.794 54 A CB 0.246 19.273 19.000 0.046 0.000 1.034 54 A HN 0.818 nan 8.150 nan 0.000 0.491 55 S N 0.616 116.297 115.700 -0.032 0.000 3.205 55 S HA 0.339 4.780 4.470 -0.047 0.000 0.381 55 S C 1.102 175.646 174.600 -0.094 0.000 1.122 55 S CA 0.207 58.375 58.200 -0.052 0.000 1.485 55 S CB -0.803 62.382 63.200 -0.025 0.000 1.058 55 S HN 2.476 nan 8.310 nan 0.000 0.570 56 G N 1.210 109.927 108.800 -0.138 0.000 2.192 56 G HA2 -0.202 3.730 3.960 -0.047 0.000 0.193 56 G HA3 -0.202 3.730 3.960 -0.047 0.000 0.193 56 G C -0.043 174.675 174.900 -0.303 0.000 0.999 56 G CA -0.349 44.668 45.100 -0.138 0.000 0.659 56 G HN 0.962 nan 8.290 nan 0.000 0.503 57 V N 2.676 122.253 119.914 -0.562 0.000 2.470 57 V HA 0.365 4.457 4.120 -0.047 0.000 0.276 57 V C -1.252 174.621 176.094 -0.369 0.000 1.040 57 V CA -0.994 60.715 62.300 -0.985 0.000 1.008 57 V CB 0.982 32.027 31.823 -1.296 0.000 0.990 57 V HN 0.154 nan 8.190 nan 0.000 0.477 58 P HA 0.051 nan 4.420 nan 0.000 0.266 58 P C 1.043 178.406 177.300 0.105 0.000 1.195 58 P CA -0.076 63.071 63.100 0.079 0.000 0.768 58 P CB 0.598 32.427 31.700 0.215 0.000 0.838 59 V N 3.557 123.489 119.914 0.031 0.000 2.660 59 V HA -0.271 3.821 4.120 -0.047 0.000 0.257 59 V C 2.150 178.249 176.094 0.009 0.000 1.088 59 V CA 2.116 64.419 62.300 0.004 0.000 1.106 59 V CB -1.336 30.478 31.823 -0.015 0.000 0.686 59 V HN 0.657 nan 8.190 nan 0.000 0.481 60 R N -0.591 119.911 120.500 0.004 0.000 2.328 60 R HA -0.041 4.271 4.340 -0.047 0.000 0.207 60 R C 0.385 176.557 176.300 -0.214 0.000 1.056 60 R CA 0.632 56.666 56.100 -0.111 0.000 1.016 60 R CB -0.413 29.784 30.300 -0.172 0.000 0.872 60 R HN 0.397 nan 8.270 nan 0.000 0.471 61 F N 1.575 121.482 119.950 -0.071 0.000 2.399 61 F HA 0.328 4.825 4.527 -0.050 0.000 0.334 61 F C 0.437 176.160 175.800 -0.130 0.000 1.097 61 F CA -0.331 57.615 58.000 -0.089 0.000 1.076 61 F CB 1.742 40.712 39.000 -0.051 0.000 1.162 61 F HN 0.048 nan 8.300 nan 0.000 0.495 62 S N 0.763 116.478 115.700 0.025 0.000 2.556 62 S HA 0.886 5.327 4.470 -0.047 0.000 0.271 62 S C -0.709 173.833 174.600 -0.095 0.000 1.135 62 S CA -0.957 57.216 58.200 -0.044 0.000 0.858 62 S CB 1.675 64.836 63.200 -0.066 0.000 1.114 62 S HN 0.934 nan 8.310 nan 0.000 0.468 63 G N 0.473 109.220 108.800 -0.088 0.000 2.495 63 G HA2 0.740 4.672 3.960 -0.047 0.000 0.318 63 G HA3 0.740 4.672 3.960 -0.047 0.000 0.318 63 G C -0.652 174.255 174.900 0.012 0.000 1.257 63 G CA -0.574 44.474 45.100 -0.087 0.000 0.962 63 G HN 1.391 nan 8.290 nan 0.000 0.483 64 S N -0.441 115.303 115.700 0.073 0.000 2.705 64 S HA 0.984 5.426 4.470 -0.047 0.000 0.280 64 S C 0.020 174.669 174.600 0.080 0.000 1.174 64 S CA -0.160 58.074 58.200 0.057 0.000 0.823 64 S CB 1.705 64.896 63.200 -0.015 0.000 1.162 64 S HN 2.515 nan 8.310 nan 0.000 0.487 65 G N -0.460 108.256 108.800 -0.141 0.000 2.347 65 G HA2 0.443 4.375 3.960 -0.047 0.000 0.341 65 G HA3 0.443 4.375 3.960 -0.047 0.000 0.341 65 G C -0.791 173.654 174.900 -0.759 0.000 1.287 65 G CA -0.044 44.722 45.100 -0.557 0.000 0.984 65 G HN 1.837 nan 8.290 nan 0.000 0.526 66 S N -1.542 113.526 115.700 -1.052 0.000 2.578 66 S HA 0.666 5.108 4.470 -0.047 0.000 0.285 66 S C 1.050 175.441 174.600 -0.348 0.000 1.126 66 S CA 1.311 59.184 58.200 -0.544 0.000 0.878 66 S CB 0.811 63.862 63.200 -0.248 0.000 1.091 66 S HN 2.961 nan 8.310 nan 0.000 0.450 67 G N 3.391 112.173 108.800 -0.030 0.000 5.059 67 G HA2 -0.356 3.575 3.960 -0.047 0.000 0.336 67 G HA3 -0.356 3.575 3.960 -0.047 0.000 0.336 67 G C 0.998 176.011 174.900 0.188 0.000 1.364 67 G CA 1.579 46.721 45.100 0.070 0.000 1.020 67 G HN 1.268 nan 8.290 nan 0.000 0.807 68 T N 0.300 114.915 114.554 0.102 0.000 2.987 68 T HA 0.441 4.763 4.350 -0.047 0.000 0.248 68 T C 0.677 175.493 174.700 0.192 0.000 0.997 68 T CA 1.104 63.300 62.100 0.161 0.000 1.013 68 T CB 0.357 69.274 68.868 0.082 0.000 1.077 68 T HN 0.570 nan 8.240 nan 0.000 0.483 69 S N 1.502 117.215 115.700 0.021 0.000 2.456 69 S HA 0.723 5.165 4.470 -0.047 0.000 0.316 69 S C -1.500 173.059 174.600 -0.068 0.000 1.089 69 S CA -0.658 57.576 58.200 0.056 0.000 1.101 69 S CB 0.866 64.067 63.200 0.003 0.000 0.995 69 S HN 0.270 nan 8.310 nan 0.000 0.468 70 Y N 0.727 121.123 120.300 0.161 0.000 2.605 70 Y HA 0.733 5.255 4.550 -0.047 0.000 0.343 70 Y C 0.449 176.544 175.900 0.325 0.000 1.036 70 Y CA -0.757 57.483 58.100 0.232 0.000 1.065 70 Y CB 2.081 40.720 38.460 0.298 0.000 1.288 70 Y HN 0.750 nan 8.280 nan 0.000 0.481 71 S N 0.743 116.698 115.700 0.425 0.000 2.596 71 S HA 0.722 5.164 4.470 -0.047 0.000 0.270 71 S C -1.958 172.503 174.600 -0.231 0.000 1.155 71 S CA -0.935 57.375 58.200 0.182 0.000 0.827 71 S CB 1.930 65.168 63.200 0.063 0.000 1.130 71 S HN 0.736 nan 8.310 nan 0.000 0.467 72 L N 1.095 121.960 121.223 -0.597 0.000 2.362 72 L HA 0.817 5.129 4.340 -0.047 0.000 0.275 72 L C -1.372 175.276 176.870 -0.370 0.000 0.998 72 L CA 0.026 54.427 54.840 -0.732 0.000 0.820 72 L CB 2.018 43.315 42.059 -1.270 0.000 1.270 72 L HN 0.910 nan 8.230 nan 0.000 0.415 73 T N 5.957 120.362 114.554 -0.249 0.000 2.879 73 T HA 0.556 4.878 4.350 -0.047 0.000 0.290 73 T C -0.421 174.107 174.700 -0.287 0.000 0.993 73 T CA -0.257 61.711 62.100 -0.220 0.000 0.975 73 T CB 1.234 70.008 68.868 -0.156 0.000 0.981 73 T HN 0.382 nan 8.240 nan 0.000 0.439 74 I N 2.536 122.879 120.570 -0.377 0.000 2.359 74 I HA 0.290 4.432 4.170 -0.047 0.000 0.294 74 I C 1.434 177.360 176.117 -0.319 0.000 0.987 74 I CA -0.647 60.318 61.300 -0.559 0.000 1.225 74 I CB 1.862 39.485 38.000 -0.628 0.000 1.366 74 I HN 0.736 nan 8.210 nan 0.000 0.466 75 S N 3.732 119.270 115.700 -0.270 0.000 2.294 75 S HA -0.013 4.428 4.470 -0.047 0.000 0.203 75 S C 0.870 175.380 174.600 -0.150 0.000 1.022 75 S CA 0.214 58.312 58.200 -0.170 0.000 0.955 75 S CB -0.468 62.651 63.200 -0.135 0.000 0.943 75 S HN 0.696 nan 8.310 nan 0.000 0.472 76 S N 2.655 118.274 115.700 -0.136 0.000 2.422 76 S HA 0.448 4.889 4.470 -0.047 0.000 0.283 76 S C -0.014 174.514 174.600 -0.121 0.000 1.163 76 S CA -0.735 57.405 58.200 -0.101 0.000 1.054 76 S CB -0.029 63.129 63.200 -0.069 0.000 0.967 76 S HN 0.451 nan 8.310 nan 0.000 0.499 77 M N 2.600 122.137 119.600 -0.104 0.000 2.245 77 M HA 0.312 4.764 4.480 -0.047 0.000 0.344 77 M C -0.062 176.213 176.300 -0.042 0.000 1.170 77 M CA 0.571 55.818 55.300 -0.088 0.000 1.135 77 M CB 0.536 33.100 32.600 -0.060 0.000 1.574 77 M HN 0.961 nan 8.290 nan 0.000 0.452 78 E N 0.221 120.416 120.200 -0.007 0.000 2.369 78 E HA 0.297 4.619 4.350 -0.047 0.000 0.270 78 E C 0.813 177.440 176.600 0.045 0.000 0.909 78 E CA -0.208 56.205 56.400 0.021 0.000 0.775 78 E CB 1.687 31.413 29.700 0.043 0.000 1.270 78 E HN 0.779 nan 8.360 nan 0.000 0.445 79 T N -0.608 113.968 114.554 0.036 0.000 2.803 79 T HA -0.195 4.127 4.350 -0.047 0.000 0.269 79 T C 0.973 175.708 174.700 0.057 0.000 1.052 79 T CA 1.385 63.505 62.100 0.034 0.000 1.136 79 T CB -0.142 68.735 68.868 0.015 0.000 0.864 79 T HN 0.545 nan 8.240 nan 0.000 0.467 80 E N 1.494 121.744 120.200 0.083 0.000 2.416 80 E HA 0.016 4.338 4.350 -0.047 0.000 0.189 80 E C 0.162 176.859 176.600 0.162 0.000 1.091 80 E CA 0.187 56.648 56.400 0.102 0.000 0.889 80 E CB -0.198 29.569 29.700 0.111 0.000 1.015 80 E HN 0.544 nan 8.360 nan 0.000 0.479 81 D N 1.077 121.596 120.400 0.198 0.000 2.363 81 D HA 0.139 4.751 4.640 -0.047 0.000 0.214 81 D C 0.135 176.601 176.300 0.277 0.000 1.093 81 D CA -0.020 54.182 54.000 0.338 0.000 0.837 81 D CB 0.535 41.538 40.800 0.338 0.000 0.948 81 D HN 0.194 nan 8.370 nan 0.000 0.507 82 A N 0.868 123.767 122.820 0.132 0.000 2.347 82 A HA 0.645 4.937 4.320 -0.047 0.000 0.287 82 A C 0.300 177.870 177.584 -0.024 0.000 1.199 82 A CA 0.071 52.156 52.037 0.080 0.000 0.851 82 A CB 0.241 19.269 19.000 0.047 0.000 1.118 82 A HN 0.177 nan 8.150 nan 0.000 0.525 83 A N 2.054 124.811 122.820 -0.105 0.000 2.457 83 A HA 0.772 5.064 4.320 -0.047 0.000 0.305 83 A C -0.374 176.973 177.584 -0.395 0.000 1.110 83 A CA -0.431 51.415 52.037 -0.317 0.000 0.616 83 A CB 0.238 18.895 19.000 -0.571 0.000 1.371 83 A HN 0.793 nan 8.150 nan 0.000 0.525 84 T N 1.005 115.258 114.554 -0.502 0.000 2.771 84 T HA 0.615 4.937 4.350 -0.047 0.000 0.281 84 T C -1.503 172.769 174.700 -0.713 0.000 0.982 84 T CA 0.280 62.075 62.100 -0.508 0.000 0.978 84 T CB 0.307 68.870 68.868 -0.508 0.000 0.930 84 T HN 0.339 nan 8.240 nan 0.000 0.447 85 Y N 2.147 122.313 120.300 -0.223 0.000 2.328 85 Y HA 0.506 5.029 4.550 -0.046 0.000 0.337 85 Y C -0.361 175.524 175.900 -0.026 0.000 1.008 85 Y CA -0.900 57.196 58.100 -0.008 0.000 1.129 85 Y CB 0.822 39.398 38.460 0.192 0.000 1.185 85 Y HN 0.569 nan 8.280 nan 0.000 0.476 86 Y N 1.891 122.396 120.300 0.342 0.000 2.446 86 Y HA 0.570 5.092 4.550 -0.047 0.000 0.338 86 Y C 0.298 176.264 175.900 0.109 0.000 1.055 86 Y CA -1.404 56.823 58.100 0.211 0.000 1.101 86 Y CB 1.319 39.884 38.460 0.175 0.000 1.221 86 Y HN 0.723 nan 8.280 nan 0.000 0.460 87 c N 1.300 119.865 118.600 -0.058 0.000 2.486 87 c HA 0.866 5.408 4.570 -0.047 0.000 0.348 87 c C -0.757 173.293 174.090 -0.068 0.000 1.203 87 c CA -0.737 55.294 56.329 -0.495 0.000 1.911 87 c CB 1.424 43.212 42.510 -1.202 0.000 2.340 87 c HN 0.898 nan 8.230 nan 0.000 0.511 88 Q N 1.149 120.905 119.800 -0.073 0.000 2.320 88 Q HA 0.476 4.788 4.340 -0.047 0.000 0.272 88 Q C -1.650 174.343 176.000 -0.012 0.000 1.023 88 Q CA -0.126 55.615 55.803 -0.103 0.000 0.855 88 Q CB 2.155 30.748 28.738 -0.242 0.000 1.367 88 Q HN 0.929 nan 8.270 nan 0.000 0.406 89 Q N 2.009 121.779 119.800 -0.050 0.000 2.257 89 Q HA 0.350 4.662 4.340 -0.047 0.000 0.255 89 Q C -1.184 174.868 176.000 0.087 0.000 0.920 89 Q CA -0.341 55.494 55.803 0.055 0.000 0.927 89 Q CB 0.973 29.714 28.738 0.005 0.000 1.229 89 Q HN 0.656 nan 8.270 nan 0.000 0.433 90 W N 4.087 125.334 121.300 -0.088 0.000 1.788 90 W HA 0.630 5.263 4.660 -0.045 0.000 0.318 90 W C -0.114 176.341 176.519 -0.106 0.000 0.785 90 W CA -0.825 56.390 57.345 -0.217 0.000 2.625 90 W CB 0.401 29.562 29.460 -0.498 0.000 2.210 90 W HN 0.917 nan 8.180 nan 0.000 0.591 91 G N 0.726 109.499 108.800 -0.045 0.000 2.783 91 G HA2 0.039 3.971 3.960 -0.047 0.000 0.182 91 G HA3 0.039 3.971 3.960 -0.047 0.000 0.182 91 G C 0.943 175.741 174.900 -0.169 0.000 1.516 91 G CA -0.422 44.624 45.100 -0.091 0.000 1.079 91 G HN 0.198 nan 8.290 nan 0.000 0.573 92 R N 0.162 120.597 120.500 -0.108 0.000 2.117 92 R HA -0.123 4.189 4.340 -0.047 0.000 0.243 92 R C -0.272 175.959 176.300 -0.116 0.000 1.143 92 R CA 1.771 57.805 56.100 -0.110 0.000 0.968 92 R CB -0.244 30.016 30.300 -0.066 0.000 0.863 92 R HN 0.645 nan 8.270 nan 0.000 0.444 93 N N -1.532 117.111 118.700 -0.096 0.000 2.655 93 N HA 0.248 4.960 4.740 -0.047 0.000 0.277 93 N C -3.060 172.406 175.510 -0.074 0.000 1.177 93 N CA -1.781 51.218 53.050 -0.086 0.000 0.882 93 N CB 1.686 40.139 38.487 -0.057 0.000 1.481 93 N HN -0.234 nan 8.380 nan 0.000 0.547 94 P HA 0.124 nan 4.420 nan 0.000 0.267 94 P C -0.462 176.753 177.300 -0.141 0.000 1.201 94 P CA 0.347 63.381 63.100 -0.109 0.000 0.775 94 P CB 0.515 32.167 31.700 -0.080 0.000 0.854 95 T N -0.922 113.511 114.554 -0.201 0.000 2.916 95 T HA 0.691 5.013 4.350 -0.047 0.000 0.305 95 T C -0.948 173.613 174.700 -0.232 0.000 1.119 95 T CA -0.627 61.395 62.100 -0.131 0.000 1.008 95 T CB 0.821 69.669 68.868 -0.033 0.000 1.129 95 T HN 0.008 nan 8.240 nan 0.000 0.480 96 F N 0.323 120.242 119.950 -0.051 0.000 2.507 96 F HA 0.734 5.234 4.527 -0.045 0.000 0.327 96 F C 1.171 176.959 175.800 -0.019 0.000 1.068 96 F CA -0.612 57.353 58.000 -0.059 0.000 0.965 96 F CB 1.641 40.545 39.000 -0.161 0.000 1.192 96 F HN 0.984 nan 8.300 nan 0.000 0.476 97 G N -0.166 108.766 108.800 0.221 0.000 2.562 97 G HA2 0.401 4.332 3.960 -0.047 0.000 0.275 97 G HA3 0.401 4.332 3.960 -0.047 0.000 0.275 97 G C 0.888 175.946 174.900 0.263 0.000 1.196 97 G CA -0.378 44.824 45.100 0.169 0.000 0.908 97 G HN 0.942 nan 8.290 nan 0.000 0.524 98 G N -1.182 107.738 108.800 0.201 0.000 2.776 98 G HA2 0.457 4.389 3.960 -0.047 0.000 0.209 98 G HA3 0.457 4.389 3.960 -0.047 0.000 0.209 98 G C 1.058 176.117 174.900 0.266 0.000 1.145 98 G CA 0.970 46.202 45.100 0.219 0.000 0.791 98 G HN 1.918 nan 8.290 nan 0.000 0.530 99 G N -1.594 107.342 108.800 0.226 0.000 2.787 99 G HA2 0.081 4.013 3.960 -0.047 0.000 0.685 99 G HA3 0.081 4.013 3.960 -0.047 0.000 0.685 99 G C -0.473 174.414 174.900 -0.023 0.000 1.437 99 G CA -0.289 44.728 45.100 -0.138 0.000 0.872 99 G HN 0.739 nan 8.290 nan 0.000 0.566 100 T N 2.431 116.970 114.554 -0.025 0.000 2.949 100 T HA 0.473 4.795 4.350 -0.047 0.000 0.300 100 T C -0.011 174.711 174.700 0.036 0.000 0.988 100 T CA -0.747 61.393 62.100 0.066 0.000 0.993 100 T CB 1.640 70.613 68.868 0.175 0.000 0.984 100 T HN 0.641 nan 8.240 nan 0.000 0.442 101 K N 2.988 123.392 120.400 0.007 0.000 2.276 101 K HA 0.429 4.720 4.320 -0.047 0.000 0.283 101 K C -1.000 175.642 176.600 0.070 0.000 1.044 101 K CA -0.761 55.525 56.287 -0.002 0.000 0.944 101 K CB 0.906 33.399 32.500 -0.011 0.000 1.012 101 K HN 0.446 nan 8.250 nan 0.000 0.472 102 L N 4.535 125.814 121.223 0.093 0.000 2.343 102 L HA 0.305 4.617 4.340 -0.047 0.000 0.278 102 L C -1.183 175.753 176.870 0.110 0.000 0.996 102 L CA -0.290 54.632 54.840 0.136 0.000 0.831 102 L CB 1.310 43.515 42.059 0.244 0.000 1.232 102 L HN 0.603 nan 8.230 nan 0.000 0.413 103 E N 4.779 125.053 120.200 0.123 0.000 2.288 103 E HA 0.600 4.922 4.350 -0.047 0.000 0.268 103 E C -0.692 175.993 176.600 0.141 0.000 0.885 103 E CA -0.739 55.746 56.400 0.142 0.000 0.767 103 E CB 1.589 31.423 29.700 0.223 0.000 1.220 103 E HN 0.485 nan 8.360 nan 0.000 0.427 104 I N -0.588 120.043 120.570 0.101 0.000 2.472 104 I HA 0.395 4.537 4.170 -0.047 0.000 0.290 104 I C 0.015 176.142 176.117 0.016 0.000 1.016 104 I CA -1.203 60.126 61.300 0.048 0.000 1.348 104 I CB 0.841 38.839 38.000 -0.003 0.000 1.417 104 I HN 0.511 nan 8.210 nan 0.000 0.521 105 K N 4.560 124.936 120.400 -0.039 0.000 2.143 105 K HA 0.579 4.871 4.320 -0.047 0.000 0.272 105 K C -0.354 176.018 176.600 -0.381 0.000 1.001 105 K CA -0.876 55.279 56.287 -0.219 0.000 0.915 105 K CB 1.468 33.968 32.500 -0.000 0.000 1.047 105 K HN 0.846 nan 8.250 nan 0.000 0.458 106 R N 0.872 120.934 120.500 -0.730 0.000 2.582 106 R HA 0.399 4.711 4.340 -0.047 0.000 0.453 106 R C -0.786 175.340 176.300 -0.289 0.000 0.969 106 R CA -0.042 55.807 56.100 -0.418 0.000 1.113 106 R CB -0.163 29.923 30.300 -0.356 0.000 1.507 106 R HN 0.938 nan 8.270 nan 0.000 0.587 107 A N 0.160 122.844 122.820 -0.228 0.000 2.436 107 A HA -0.089 4.203 4.320 -0.047 0.000 0.686 107 A C -1.336 176.321 177.584 0.122 0.000 0.139 107 A CA 0.064 52.091 52.037 -0.016 0.000 0.025 107 A CB -1.225 17.775 19.000 -0.001 0.000 3.974 107 A HN 0.529 nan 8.150 nan 0.000 0.548 108 D N 0.831 121.353 120.400 0.204 0.000 2.351 108 D HA 0.546 5.158 4.640 -0.047 0.000 0.251 108 D C 0.364 176.814 176.300 0.250 0.000 1.137 108 D CA 1.219 55.394 54.000 0.292 0.000 0.879 108 D CB 1.202 42.099 40.800 0.163 0.000 1.181 108 D HN 1.324 nan 8.370 nan 0.000 0.448 109 A N 1.474 124.507 122.820 0.355 0.000 2.386 109 A HA 0.746 5.037 4.320 -0.047 0.000 0.311 109 A C -0.468 177.347 177.584 0.385 0.000 1.068 109 A CA -0.894 51.320 52.037 0.295 0.000 0.743 109 A CB 1.403 20.559 19.000 0.259 0.000 1.258 109 A HN 0.627 nan 8.150 nan 0.000 0.429 110 A N 3.350 126.329 122.820 0.264 0.000 2.401 110 A HA 0.662 4.954 4.320 -0.047 0.000 0.259 110 A C -2.214 175.486 177.584 0.194 0.000 1.103 110 A CA -1.327 50.853 52.037 0.239 0.000 0.789 110 A CB -0.361 18.724 19.000 0.142 0.000 1.035 110 A HN 0.612 nan 8.150 nan 0.000 0.491 111 P HA 0.146 nan 4.420 nan 0.000 0.271 111 P C -0.473 176.867 177.300 0.066 0.000 1.216 111 P CA 0.143 63.293 63.100 0.083 0.000 0.776 111 P CB 0.603 32.128 31.700 -0.292 0.000 0.881 112 T N 2.560 117.176 114.554 0.104 0.000 2.762 112 T HA 0.271 4.592 4.350 -0.047 0.000 0.303 112 T C 0.368 175.107 174.700 0.066 0.000 0.977 112 T CA -0.329 61.814 62.100 0.072 0.000 0.961 112 T CB 0.097 69.016 68.868 0.084 0.000 0.944 112 T HN 0.094 nan 8.240 nan 0.000 0.481 113 V N 3.426 123.348 119.914 0.014 0.000 2.686 113 V HA 0.605 4.697 4.120 -0.047 0.000 0.295 113 V C 0.323 176.412 176.094 -0.008 0.000 1.057 113 V CA -0.432 61.864 62.300 -0.006 0.000 1.012 113 V CB 1.670 33.445 31.823 -0.080 0.000 1.006 113 V HN 0.919 nan 8.190 nan 0.000 0.477 114 S N 3.476 119.171 115.700 -0.007 0.000 2.536 114 S HA 0.673 5.115 4.470 -0.047 0.000 0.271 114 S C -0.851 173.599 174.600 -0.250 0.000 1.134 114 S CA -0.423 57.695 58.200 -0.136 0.000 0.897 114 S CB 1.988 65.145 63.200 -0.071 0.000 1.094 114 S HN 0.660 nan 8.310 nan 0.000 0.473 115 I N 2.148 122.484 120.570 -0.390 0.000 2.569 115 I HA 0.673 4.814 4.170 -0.047 0.000 0.296 115 I C -1.962 173.895 176.117 -0.434 0.000 1.028 115 I CA -1.038 60.142 61.300 -0.199 0.000 1.082 115 I CB 1.117 39.151 38.000 0.056 0.000 1.264 115 I HN 0.598 nan 8.210 nan 0.000 0.429 116 F N 6.794 126.764 119.950 0.033 0.000 2.518 116 F HA 0.523 5.020 4.527 -0.050 0.000 0.323 116 F C -2.288 173.433 175.800 -0.131 0.000 1.129 116 F CA -2.237 55.716 58.000 -0.077 0.000 0.920 116 F CB 1.386 40.312 39.000 -0.124 0.000 1.160 116 F HN 0.231 nan 8.300 nan 0.000 0.440 117 P HA 0.070 nan 4.420 nan 0.000 0.269 117 P C -2.375 174.782 177.300 -0.237 0.000 1.209 117 P CA -0.786 61.959 63.100 -0.592 0.000 0.776 117 P CB -0.114 31.053 31.700 -0.888 0.000 0.876 118 P HA -0.037 nan 4.420 nan 0.000 0.264 118 P C -0.228 176.961 177.300 -0.185 0.000 1.183 118 P CA 0.306 63.249 63.100 -0.262 0.000 0.763 118 P CB 0.195 31.610 31.700 -0.475 0.000 0.807 119 S N 1.612 117.230 115.700 -0.138 0.000 2.579 119 S HA 0.065 4.506 4.470 -0.047 0.000 0.275 119 S C 1.489 176.037 174.600 -0.086 0.000 1.345 119 S CA -0.325 57.817 58.200 -0.096 0.000 1.031 119 S CB 0.050 63.202 63.200 -0.080 0.000 0.892 119 S HN 0.443 nan 8.310 nan 0.000 0.529 120 S N 1.601 117.267 115.700 -0.057 0.000 2.365 120 S HA -0.211 4.231 4.470 -0.047 0.000 0.225 120 S C 1.700 176.274 174.600 -0.043 0.000 1.039 120 S CA 1.702 59.879 58.200 -0.040 0.000 1.033 120 S CB -0.692 62.493 63.200 -0.025 0.000 0.887 120 S HN 0.855 nan 8.310 nan 0.000 0.447 121 E N 0.916 121.089 120.200 -0.044 0.000 2.097 121 E HA -0.278 4.043 4.350 -0.047 0.000 0.196 121 E C 2.339 178.908 176.600 -0.051 0.000 1.000 121 E CA 1.419 57.794 56.400 -0.042 0.000 0.804 121 E CB -0.186 29.489 29.700 -0.041 0.000 0.740 121 E HN 0.593 nan 8.360 nan 0.000 0.454 122 Q N 0.488 120.245 119.800 -0.071 0.000 2.083 122 Q HA -0.093 4.219 4.340 -0.047 0.000 0.198 122 Q C 2.260 178.207 176.000 -0.088 0.000 0.969 122 Q CA 0.658 56.410 55.803 -0.085 0.000 0.838 122 Q CB 0.076 28.745 28.738 -0.114 0.000 0.900 122 Q HN 0.272 nan 8.270 nan 0.000 0.436 123 L N 0.131 121.297 121.223 -0.096 0.000 2.191 123 L HA -0.165 4.147 4.340 -0.047 0.000 0.212 123 L C 2.138 178.986 176.870 -0.036 0.000 1.103 123 L CA 1.176 55.973 54.840 -0.072 0.000 0.769 123 L CB -0.294 41.733 42.059 -0.053 0.000 0.908 123 L HN 0.269 nan 8.230 nan 0.000 0.438 124 T N -1.283 113.251 114.554 -0.033 0.000 2.995 124 T HA -0.099 4.223 4.350 -0.047 0.000 0.269 124 T C 2.028 176.715 174.700 -0.023 0.000 1.091 124 T CA 1.298 63.385 62.100 -0.022 0.000 1.128 124 T CB -0.055 68.801 68.868 -0.021 0.000 0.891 124 T HN 0.544 nan 8.240 nan 0.000 0.492 125 S N 0.318 116.000 115.700 -0.031 0.000 2.446 125 S HA 0.323 4.765 4.470 -0.047 0.000 0.225 125 S C 1.914 176.499 174.600 -0.025 0.000 1.016 125 S CA 0.674 58.857 58.200 -0.028 0.000 0.943 125 S CB -0.119 63.060 63.200 -0.034 0.000 0.786 125 S HN 0.637 nan 8.310 nan 0.000 0.508 126 G N 0.157 108.939 108.800 -0.029 0.000 2.168 126 G HA2 0.044 3.976 3.960 -0.047 0.000 0.197 126 G HA3 0.044 3.976 3.960 -0.047 0.000 0.197 126 G C 0.232 175.112 174.900 -0.033 0.000 0.997 126 G CA -0.299 44.788 45.100 -0.021 0.000 0.658 126 G HN 1.029 nan 8.290 nan 0.000 0.513 127 G N -0.759 108.006 108.800 -0.058 0.000 2.509 127 G HA2 0.891 4.823 3.960 -0.047 0.000 0.328 127 G HA3 0.891 4.823 3.960 -0.047 0.000 0.328 127 G C -0.308 174.508 174.900 -0.140 0.000 1.194 127 G CA -0.127 44.926 45.100 -0.078 0.000 0.967 127 G HN 1.664 nan 8.290 nan 0.000 0.488 128 A N 0.397 123.104 122.820 -0.188 0.000 2.547 128 A HA 0.670 4.962 4.320 -0.047 0.000 0.279 128 A C -0.350 177.055 177.584 -0.298 0.000 1.088 128 A CA -0.456 51.371 52.037 -0.350 0.000 0.796 128 A CB 1.098 19.716 19.000 -0.637 0.000 1.308 128 A HN 0.727 nan 8.150 nan 0.000 0.415 129 S N 0.922 116.475 115.700 -0.246 0.000 2.462 129 S HA 0.582 5.024 4.470 -0.047 0.000 0.294 129 S C -0.094 174.396 174.600 -0.183 0.000 1.144 129 S CA -0.520 57.564 58.200 -0.193 0.000 1.088 129 S CB 1.519 64.639 63.200 -0.133 0.000 1.009 129 S HN 0.644 nan 8.310 nan 0.000 0.484 130 V N 4.017 123.830 119.914 -0.168 0.000 2.370 130 V HA 0.389 4.481 4.120 -0.047 0.000 0.279 130 V C -0.130 176.013 176.094 0.082 0.000 1.029 130 V CA -0.612 61.682 62.300 -0.009 0.000 0.870 130 V CB 1.359 33.181 31.823 -0.001 0.000 0.984 130 V HN 0.671 nan 8.190 nan 0.000 0.451 131 V N 4.171 124.165 119.914 0.134 0.000 2.472 131 V HA 0.464 4.556 4.120 -0.047 0.000 0.290 131 V C -0.100 176.063 176.094 0.114 0.000 1.037 131 V CA -0.424 61.899 62.300 0.039 0.000 0.908 131 V CB 1.725 33.419 31.823 -0.215 0.000 0.985 131 V HN 1.006 nan 8.190 nan 0.000 0.454 132 c N 6.309 124.923 118.600 0.023 0.000 2.431 132 c HA 0.734 5.276 4.570 -0.047 0.000 0.321 132 c C -1.139 172.929 174.090 -0.036 0.000 1.202 132 c CA -0.632 55.686 56.329 -0.019 0.000 1.398 132 c CB 0.163 42.626 42.510 -0.079 0.000 2.047 132 c HN 0.668 nan 8.230 nan 0.000 0.465 133 F N 6.232 126.286 119.950 0.173 0.000 2.426 133 F HA 0.618 5.129 4.527 -0.028 0.000 0.348 133 F C -0.148 175.691 175.800 0.066 0.000 1.124 133 F CA -1.051 57.030 58.000 0.134 0.000 1.008 133 F CB 1.431 40.561 39.000 0.217 0.000 1.139 133 F HN 0.313 nan 8.300 nan 0.000 0.452 134 L N 5.158 126.524 121.223 0.239 0.000 2.283 134 L HA 0.377 4.689 4.340 -0.047 0.000 0.281 134 L C -0.035 177.031 176.870 0.327 0.000 1.033 134 L CA -0.168 54.758 54.840 0.143 0.000 0.848 134 L CB 0.108 42.125 42.059 -0.069 0.000 1.226 134 L HN 0.435 nan 8.230 nan 0.000 0.429 135 N N 2.347 121.206 118.700 0.264 0.000 2.492 135 N HA 0.250 4.962 4.740 -0.047 0.000 0.289 135 N C -0.172 175.498 175.510 0.266 0.000 1.133 135 N CA -0.641 52.541 53.050 0.220 0.000 0.961 135 N CB 1.211 39.769 38.487 0.117 0.000 1.186 135 N HN 0.410 nan 8.380 nan 0.000 0.493 136 N N 0.099 118.873 118.700 0.123 0.000 2.696 136 N HA -0.206 4.506 4.740 -0.047 0.000 0.256 136 N C -1.384 174.234 175.510 0.180 0.000 1.031 136 N CA 0.753 53.847 53.050 0.072 0.000 0.730 136 N CB -1.452 37.077 38.487 0.070 0.000 0.894 136 N HN 0.430 nan 8.380 nan 0.000 0.544 137 F N -2.017 117.991 119.950 0.098 0.000 2.575 137 F HA 0.823 5.334 4.527 -0.027 0.000 0.330 137 F C -0.283 175.690 175.800 0.288 0.000 1.056 137 F CA -1.472 56.597 58.000 0.115 0.000 0.964 137 F CB 1.276 40.191 39.000 -0.143 0.000 1.258 137 F HN 0.015 nan 8.300 nan 0.000 0.484 138 Y N 2.074 122.635 120.300 0.435 0.000 2.504 138 Y HA 0.561 5.078 4.550 -0.055 0.000 0.344 138 Y C -2.918 173.309 175.900 0.544 0.000 1.023 138 Y CA -2.528 55.827 58.100 0.424 0.000 1.020 138 Y CB 2.696 41.308 38.460 0.253 0.000 1.282 138 Y HN 0.508 nan 8.280 nan 0.000 0.454 139 P HA 0.090 nan 4.420 nan 0.000 0.276 139 P C -0.172 177.151 177.300 0.037 0.000 1.252 139 P CA -0.168 62.641 63.100 -0.485 0.000 0.802 139 P CB 1.547 32.998 31.700 -0.415 0.000 1.035 140 K N 1.838 122.028 120.400 -0.351 0.000 2.207 140 K HA -0.229 4.063 4.320 -0.047 0.000 0.208 140 K C 0.066 176.753 176.600 0.145 0.000 1.046 140 K CA 1.887 57.975 56.287 -0.333 0.000 0.929 140 K CB -1.361 30.630 32.500 -0.849 0.000 0.720 140 K HN 0.662 nan 8.250 nan 0.000 0.463 141 D N -0.042 120.426 120.400 0.115 0.000 2.434 141 D HA 0.204 4.816 4.640 -0.047 0.000 0.252 141 D C -0.356 176.079 176.300 0.224 0.000 1.185 141 D CA -0.063 54.029 54.000 0.153 0.000 0.886 141 D CB 0.462 41.317 40.800 0.091 0.000 1.148 141 D HN 0.201 nan 8.370 nan 0.000 0.483 142 I N 1.927 122.598 120.570 0.168 0.000 2.722 142 I HA 0.367 4.509 4.170 -0.047 0.000 0.292 142 I C -1.922 174.228 176.117 0.055 0.000 1.267 142 I CA -0.683 60.613 61.300 -0.006 0.000 1.036 142 I CB 2.242 40.098 38.000 -0.241 0.000 1.281 142 I HN 0.605 nan 8.210 nan 0.000 0.423 143 N N 5.412 124.101 118.700 -0.017 0.000 2.321 143 N HA 0.750 5.462 4.740 -0.047 0.000 0.299 143 N C -2.034 173.432 175.510 -0.074 0.000 1.048 143 N CA -0.407 52.643 53.050 -0.001 0.000 0.836 143 N CB 2.103 40.591 38.487 0.002 0.000 1.269 143 N HN 0.304 nan 8.380 nan 0.000 0.486 144 V N 2.871 122.744 119.914 -0.067 0.000 2.409 144 V HA 0.408 4.499 4.120 -0.047 0.000 0.290 144 V C -0.535 175.489 176.094 -0.117 0.000 1.017 144 V CA -0.678 61.527 62.300 -0.158 0.000 0.841 144 V CB 1.058 32.772 31.823 -0.181 0.000 1.003 144 V HN 0.646 nan 8.190 nan 0.000 0.426 145 K N 3.778 124.083 120.400 -0.159 0.000 2.221 145 K HA 0.550 4.842 4.320 -0.047 0.000 0.258 145 K C -1.575 174.943 176.600 -0.138 0.000 0.944 145 K CA -0.394 55.854 56.287 -0.065 0.000 0.823 145 K CB 1.216 33.690 32.500 -0.043 0.000 1.113 145 K HN 0.517 nan 8.250 nan 0.000 0.431 146 W N 4.122 125.404 121.300 -0.029 0.000 2.478 146 W HA 0.442 5.073 4.660 -0.048 0.000 0.318 146 W C -0.197 176.289 176.519 -0.056 0.000 1.062 146 W CA -0.657 56.669 57.345 -0.031 0.000 1.210 146 W CB 1.423 30.879 29.460 -0.008 0.000 1.325 146 W HN 0.089 nan 8.180 nan 0.000 0.496 147 K N 4.710 125.222 120.400 0.187 0.000 2.270 147 K HA 0.610 4.902 4.320 -0.047 0.000 0.255 147 K C -0.988 175.580 176.600 -0.053 0.000 0.936 147 K CA -0.895 55.408 56.287 0.027 0.000 0.809 147 K CB 2.225 34.701 32.500 -0.040 0.000 1.131 147 K HN 0.492 nan 8.250 nan 0.000 0.427 148 I N 1.826 122.278 120.570 -0.197 0.000 2.466 148 I HA 0.113 4.255 4.170 -0.047 0.000 0.289 148 I C -0.026 175.824 176.117 -0.444 0.000 1.026 148 I CA -0.402 60.617 61.300 -0.469 0.000 1.078 148 I CB 1.592 39.264 38.000 -0.546 0.000 1.249 148 I HN 0.628 nan 8.210 nan 0.000 0.429 149 D N 5.068 125.189 120.400 -0.466 0.000 2.792 149 D HA -0.194 4.417 4.640 -0.047 0.000 0.231 149 D C 0.576 176.763 176.300 -0.189 0.000 1.160 149 D CA 1.559 55.381 54.000 -0.296 0.000 0.697 149 D CB -0.413 40.228 40.800 -0.266 0.000 1.070 149 D HN 1.115 nan 8.370 nan 0.000 0.426 150 G N -0.901 107.794 108.800 -0.174 0.000 2.378 150 G HA2 -0.167 3.765 3.960 -0.047 0.000 0.198 150 G HA3 -0.167 3.765 3.960 -0.047 0.000 0.198 150 G C -0.385 174.452 174.900 -0.105 0.000 1.223 150 G CA -0.089 44.942 45.100 -0.116 0.000 1.088 150 G HN 0.331 nan 8.290 nan 0.000 0.530 151 S N 1.789 117.443 115.700 -0.076 0.000 2.519 151 S HA 0.450 4.892 4.470 -0.047 0.000 0.310 151 S C 0.341 174.903 174.600 -0.063 0.000 1.201 151 S CA 0.928 59.093 58.200 -0.058 0.000 1.179 151 S CB 0.470 63.645 63.200 -0.043 0.000 1.104 151 S HN 0.570 nan 8.310 nan 0.000 0.527 152 E N 1.486 121.649 120.200 -0.061 0.000 2.390 152 E HA 0.601 4.923 4.350 -0.047 0.000 0.242 152 E C -0.421 176.171 176.600 -0.012 0.000 0.907 152 E CA -0.962 55.405 56.400 -0.056 0.000 0.884 152 E CB 1.557 31.188 29.700 -0.116 0.000 1.788 152 E HN 0.332 nan 8.360 nan 0.000 0.427 153 R N 0.574 121.075 120.500 0.002 0.000 2.728 153 R HA 0.294 4.606 4.340 -0.047 0.000 0.274 153 R C -1.712 174.605 176.300 0.029 0.000 1.030 153 R CA -0.370 55.756 56.100 0.043 0.000 0.876 153 R CB 2.005 32.324 30.300 0.032 0.000 1.259 153 R HN 0.504 nan 8.270 nan 0.000 0.468 154 Q N 0.407 120.230 119.800 0.038 0.000 2.648 154 Q HA 0.323 4.635 4.340 -0.047 0.000 0.300 154 Q C -0.843 175.154 176.000 -0.005 0.000 0.954 154 Q CA -0.507 55.292 55.803 -0.007 0.000 0.757 154 Q CB 2.050 30.750 28.738 -0.064 0.000 1.482 154 Q HN 0.832 nan 8.270 nan 0.000 0.437 155 N N -1.337 117.351 118.700 -0.020 0.000 2.239 155 N HA 0.102 4.814 4.740 -0.047 0.000 0.208 155 N C 0.405 175.901 175.510 -0.023 0.000 1.200 155 N CA 0.285 53.332 53.050 -0.007 0.000 0.895 155 N CB 0.693 39.183 38.487 0.005 0.000 1.085 155 N HN 0.600 nan 8.380 nan 0.000 0.500 156 G N 1.736 110.501 108.800 -0.057 0.000 3.455 156 G HA2 0.277 4.208 3.960 -0.047 0.000 0.250 156 G HA3 0.277 4.208 3.960 -0.047 0.000 0.250 156 G C -0.233 174.608 174.900 -0.098 0.000 1.071 156 G CA 0.023 45.083 45.100 -0.065 0.000 1.812 156 G HN -0.045 nan 8.290 nan 0.000 0.643 157 V N 2.263 122.145 119.914 -0.054 0.000 2.347 157 V HA 0.324 4.416 4.120 -0.047 0.000 0.280 157 V C -0.442 175.677 176.094 0.041 0.000 1.021 157 V CA -0.856 61.429 62.300 -0.025 0.000 0.847 157 V CB 1.618 33.471 31.823 0.051 0.000 0.990 157 V HN 0.169 nan 8.190 nan 0.000 0.444 158 L N 5.053 126.303 121.223 0.044 0.000 2.295 158 L HA 0.544 4.856 4.340 -0.047 0.000 0.281 158 L C -0.143 176.779 176.870 0.087 0.000 1.018 158 L CA -0.261 54.620 54.840 0.068 0.000 0.841 158 L CB 1.267 43.354 42.059 0.047 0.000 1.218 158 L HN 0.565 nan 8.230 nan 0.000 0.424 159 N N 1.521 120.283 118.700 0.104 0.000 2.473 159 N HA 0.565 5.277 4.740 -0.047 0.000 0.291 159 N C -0.463 175.112 175.510 0.109 0.000 1.083 159 N CA -0.057 53.018 53.050 0.041 0.000 0.951 159 N CB 1.957 40.461 38.487 0.028 0.000 1.164 159 N HN 0.505 nan 8.380 nan 0.000 0.480 160 S N 0.791 116.500 115.700 0.015 0.000 2.537 160 S HA 0.616 5.058 4.470 -0.047 0.000 0.270 160 S C -1.860 172.819 174.600 0.132 0.000 1.142 160 S CA -0.712 57.606 58.200 0.196 0.000 0.870 160 S CB 0.663 63.952 63.200 0.149 0.000 1.112 160 S HN 0.424 nan 8.310 nan 0.000 0.466 161 W N 2.315 123.677 121.300 0.103 0.000 2.864 161 W HA 0.405 5.030 4.660 -0.057 0.000 0.343 161 W C -0.037 176.534 176.519 0.086 0.000 1.109 161 W CA -0.769 56.641 57.345 0.109 0.000 1.192 161 W CB 1.972 31.488 29.460 0.094 0.000 1.426 161 W HN 0.776 nan 8.180 nan 0.000 0.529 162 T N -1.256 113.479 114.554 0.303 0.000 2.918 162 T HA 0.166 4.488 4.350 -0.047 0.000 0.283 162 T C -0.063 174.780 174.700 0.238 0.000 1.001 162 T CA -0.647 61.564 62.100 0.184 0.000 1.041 162 T CB 2.121 71.029 68.868 0.067 0.000 1.028 162 T HN 0.234 nan 8.240 nan 0.000 0.511 163 D N 0.139 120.619 120.400 0.135 0.000 2.371 163 D HA 0.006 4.617 4.640 -0.047 0.000 0.242 163 D C 0.185 176.473 176.300 -0.019 0.000 1.218 163 D CA -0.182 53.889 54.000 0.117 0.000 0.945 163 D CB 0.769 41.598 40.800 0.048 0.000 1.137 163 D HN 0.635 nan 8.370 nan 0.000 0.464 164 Q N 1.517 121.242 119.800 -0.124 0.000 2.255 164 Q HA -0.051 4.261 4.340 -0.047 0.000 0.280 164 Q C -0.675 175.158 176.000 -0.280 0.000 1.068 164 Q CA -0.205 55.287 55.803 -0.517 0.000 0.911 164 Q CB 0.456 28.980 28.738 -0.355 0.000 1.157 164 Q HN 0.266 nan 8.270 nan 0.000 0.380 165 D N 1.980 122.199 120.400 -0.301 0.000 2.458 165 D HA -0.052 4.560 4.640 -0.047 0.000 0.243 165 D C 0.637 176.858 176.300 -0.131 0.000 1.146 165 D CA 0.559 54.456 54.000 -0.171 0.000 0.877 165 D CB 1.013 41.718 40.800 -0.157 0.000 1.176 165 D HN 0.589 nan 8.370 nan 0.000 0.461 166 S N 3.012 118.660 115.700 -0.086 0.000 2.355 166 S HA -0.173 4.268 4.470 -0.047 0.000 0.222 166 S C 0.584 175.151 174.600 -0.055 0.000 1.031 166 S CA 0.789 58.952 58.200 -0.062 0.000 0.993 166 S CB -0.298 62.876 63.200 -0.043 0.000 0.859 166 S HN 0.464 nan 8.310 nan 0.000 0.453 167 K N 2.790 123.159 120.400 -0.052 0.000 2.150 167 K HA 0.534 4.826 4.320 -0.047 0.000 0.261 167 K C -0.949 175.620 176.600 -0.051 0.000 1.127 167 K CA 0.084 56.345 56.287 -0.043 0.000 0.989 167 K CB -0.423 32.057 32.500 -0.033 0.000 1.475 167 K HN 0.406 nan 8.250 nan 0.000 0.391 168 D N 1.185 121.550 120.400 -0.057 0.000 7.320 168 D HA -0.146 4.466 4.640 -0.047 0.000 0.246 168 D C -1.086 175.157 176.300 -0.095 0.000 2.057 168 D CA 0.215 54.175 54.000 -0.066 0.000 1.893 168 D CB -0.088 40.683 40.800 -0.049 0.000 0.755 168 D HN 0.421 nan 8.370 nan 0.000 0.463 169 S N 3.344 118.977 115.700 -0.112 0.000 4.120 169 S HA 0.354 4.796 4.470 -0.047 0.000 0.215 169 S C 0.537 175.058 174.600 -0.131 0.000 1.347 169 S CA 0.148 58.257 58.200 -0.152 0.000 0.889 169 S CB -0.285 62.838 63.200 -0.128 0.000 1.585 169 S HN 0.510 nan 8.310 nan 0.000 0.447 170 T N -0.273 114.178 114.554 -0.172 0.000 2.923 170 T HA 0.678 4.999 4.350 -0.047 0.000 0.281 170 T C -0.598 173.802 174.700 -0.499 0.000 0.995 170 T CA -0.644 61.361 62.100 -0.158 0.000 0.985 170 T CB 0.582 69.410 68.868 -0.067 0.000 1.114 170 T HN 0.309 nan 8.240 nan 0.000 0.548 171 Y N -0.859 119.236 120.300 -0.341 0.000 2.570 171 Y HA 0.663 5.204 4.550 -0.015 0.000 0.345 171 Y C 0.286 175.718 175.900 -0.781 0.000 1.014 171 Y CA -0.822 56.963 58.100 -0.525 0.000 1.063 171 Y CB 2.712 40.775 38.460 -0.663 0.000 1.272 171 Y HN 0.736 nan 8.280 nan 0.000 0.477 172 S N 2.421 117.975 115.700 -0.244 0.000 2.569 172 S HA 0.707 5.148 4.470 -0.047 0.000 0.280 172 S C -1.304 173.346 174.600 0.084 0.000 1.111 172 S CA -0.847 57.313 58.200 -0.066 0.000 0.887 172 S CB 1.926 65.107 63.200 -0.031 0.000 1.095 172 S HN 0.626 nan 8.310 nan 0.000 0.476 173 M N 1.673 121.377 119.600 0.173 0.000 2.531 173 M HA 0.578 5.030 4.480 -0.047 0.000 0.286 173 M C -1.543 174.781 176.300 0.040 0.000 1.232 173 M CA -0.382 54.871 55.300 -0.078 0.000 0.877 173 M CB 2.280 34.734 32.600 -0.244 0.000 1.726 173 M HN 0.642 nan 8.290 nan 0.000 0.463 174 S N 1.092 116.782 115.700 -0.018 0.000 2.557 174 S HA 0.683 5.124 4.470 -0.047 0.000 0.291 174 S C -1.548 173.074 174.600 0.037 0.000 1.116 174 S CA -0.414 57.894 58.200 0.179 0.000 0.992 174 S CB 1.846 65.210 63.200 0.273 0.000 1.028 174 S HN 0.667 nan 8.310 nan 0.000 0.484 175 S N 2.460 118.221 115.700 0.101 0.000 2.557 175 S HA 0.774 5.216 4.470 -0.047 0.000 0.291 175 S C -1.273 173.496 174.600 0.282 0.000 1.116 175 S CA -0.356 57.958 58.200 0.190 0.000 0.992 175 S CB 1.389 64.735 63.200 0.243 0.000 1.028 175 S HN 0.710 nan 8.310 nan 0.000 0.484 176 T N 4.372 119.041 114.554 0.191 0.000 2.879 176 T HA 0.447 4.769 4.350 -0.047 0.000 0.290 176 T C -1.276 173.352 174.700 -0.120 0.000 0.993 176 T CA -0.451 61.682 62.100 0.056 0.000 0.975 176 T CB 1.251 70.126 68.868 0.012 0.000 0.981 176 T HN 0.485 nan 8.240 nan 0.000 0.439 177 L N 3.709 124.691 121.223 -0.403 0.000 2.276 177 L HA 0.599 4.911 4.340 -0.047 0.000 0.286 177 L C -0.345 176.329 176.870 -0.326 0.000 1.024 177 L CA 0.168 54.656 54.840 -0.587 0.000 0.826 177 L CB 0.765 42.097 42.059 -1.212 0.000 1.211 177 L HN 0.590 nan 8.230 nan 0.000 0.422 178 T N 5.954 120.387 114.554 -0.202 0.000 2.767 178 T HA 0.648 4.969 4.350 -0.047 0.000 0.284 178 T C -0.582 174.056 174.700 -0.103 0.000 0.973 178 T CA -0.246 61.769 62.100 -0.142 0.000 0.996 178 T CB 1.132 69.942 68.868 -0.098 0.000 0.927 178 T HN 0.344 nan 8.240 nan 0.000 0.456 179 L N 2.816 123.987 121.223 -0.086 0.000 2.309 179 L HA 0.663 4.975 4.340 -0.047 0.000 0.261 179 L C 0.596 177.458 176.870 -0.015 0.000 1.021 179 L CA -0.569 54.263 54.840 -0.013 0.000 0.823 179 L CB 2.145 44.244 42.059 0.067 0.000 1.366 179 L HN 0.777 nan 8.230 nan 0.000 0.423 180 T N -2.319 112.251 114.554 0.027 0.000 2.922 180 T HA 0.280 4.602 4.350 -0.047 0.000 0.285 180 T C 0.987 175.723 174.700 0.060 0.000 1.005 180 T CA -0.596 61.516 62.100 0.020 0.000 1.061 180 T CB 1.089 69.970 68.868 0.021 0.000 1.007 180 T HN 0.604 nan 8.240 nan 0.000 0.502 181 K N 0.632 121.058 120.400 0.043 0.000 2.089 181 K HA -0.263 4.029 4.320 -0.047 0.000 0.210 181 K C 1.628 178.310 176.600 0.136 0.000 1.048 181 K CA 2.197 58.542 56.287 0.096 0.000 0.926 181 K CB -0.300 32.231 32.500 0.053 0.000 0.714 181 K HN 0.754 nan 8.250 nan 0.000 0.448 182 D N 0.023 120.466 120.400 0.072 0.000 2.183 182 D HA -0.087 4.524 4.640 -0.047 0.000 0.203 182 D C 1.448 177.761 176.300 0.022 0.000 0.969 182 D CA 0.954 54.978 54.000 0.040 0.000 0.842 182 D CB 0.209 41.016 40.800 0.011 0.000 0.957 182 D HN 0.299 nan 8.370 nan 0.000 0.484 183 E N -1.072 119.161 120.200 0.054 0.000 2.110 183 E HA -0.200 4.122 4.350 -0.047 0.000 0.193 183 E C 1.526 178.197 176.600 0.119 0.000 0.988 183 E CA 0.597 57.025 56.400 0.046 0.000 0.804 183 E CB -0.117 29.659 29.700 0.128 0.000 0.745 183 E HN 0.414 nan 8.360 nan 0.000 0.458 184 Y N 2.384 122.737 120.300 0.088 0.000 2.092 184 Y HA -0.203 4.319 4.550 -0.047 0.000 0.282 184 Y C 2.158 178.158 175.900 0.166 0.000 1.126 184 Y CA 2.083 60.294 58.100 0.185 0.000 1.111 184 Y CB -0.188 38.313 38.460 0.069 0.000 0.987 184 Y HN 0.014 nan 8.280 nan 0.000 0.489 185 E N -0.062 120.149 120.200 0.017 0.000 2.409 185 E HA -0.201 4.121 4.350 -0.047 0.000 0.198 185 E C 1.828 178.363 176.600 -0.108 0.000 1.024 185 E CA 0.787 57.138 56.400 -0.081 0.000 0.861 185 E CB -0.476 29.237 29.700 0.023 0.000 0.788 185 E HN 0.387 nan 8.360 nan 0.000 0.521 186 R N 0.344 120.735 120.500 -0.181 0.000 2.363 186 R HA 0.051 4.363 4.340 -0.047 0.000 0.236 186 R C -0.165 175.896 176.300 -0.398 0.000 0.966 186 R CA 0.085 56.012 56.100 -0.287 0.000 1.100 186 R CB 0.098 30.182 30.300 -0.360 0.000 1.125 186 R HN 0.207 nan 8.270 nan 0.000 0.514 187 H N -2.384 116.647 119.070 -0.064 0.000 3.476 187 H HA 0.337 4.865 4.556 -0.047 0.000 0.317 187 H C -0.071 175.183 175.328 -0.125 0.000 1.674 187 H CA -0.812 55.163 56.048 -0.121 0.000 1.247 187 H CB 1.218 30.880 29.762 -0.167 0.000 1.740 187 H HN -0.107 nan 8.280 nan 0.000 0.667 188 N N -1.315 117.353 118.700 -0.053 0.000 2.223 188 N HA -0.059 4.653 4.740 -0.047 0.000 0.309 188 N C -0.745 174.708 175.510 -0.096 0.000 0.844 188 N CA 0.753 53.790 53.050 -0.022 0.000 0.672 188 N CB 0.402 38.881 38.487 -0.013 0.000 2.157 188 N HN 0.414 nan 8.380 nan 0.000 0.984 189 S N -0.314 115.218 115.700 -0.281 0.000 2.525 189 S HA 0.653 5.095 4.470 -0.047 0.000 0.290 189 S C -1.163 173.076 174.600 -0.602 0.000 1.152 189 S CA -0.358 57.670 58.200 -0.287 0.000 1.072 189 S CB 1.276 64.358 63.200 -0.197 0.000 1.027 189 S HN 0.175 nan 8.310 nan 0.000 0.500 190 Y N 0.311 120.359 120.300 -0.419 0.000 2.373 190 Y HA 0.520 5.042 4.550 -0.047 0.000 0.336 190 Y C 0.081 175.836 175.900 -0.242 0.000 0.979 190 Y CA -0.615 57.278 58.100 -0.345 0.000 1.080 190 Y CB 2.711 40.798 38.460 -0.622 0.000 1.190 190 Y HN 0.750 nan 8.280 nan 0.000 0.446 191 T N 2.307 116.889 114.554 0.047 0.000 2.881 191 T HA 0.290 4.612 4.350 -0.047 0.000 0.290 191 T C -1.165 173.431 174.700 -0.173 0.000 1.000 191 T CA -0.524 61.545 62.100 -0.052 0.000 0.978 191 T CB 1.157 69.975 68.868 -0.083 0.000 0.997 191 T HN 0.737 nan 8.240 nan 0.000 0.443 192 c N 3.467 121.841 118.600 -0.375 0.000 2.330 192 c HA 0.664 5.206 4.570 -0.047 0.000 0.344 192 c C 0.042 173.875 174.090 -0.428 0.000 1.273 192 c CA -0.261 55.623 56.329 -0.743 0.000 1.879 192 c CB -0.547 41.564 42.510 -0.665 0.000 2.376 192 c HN 1.009 nan 8.230 nan 0.000 0.534 193 E N 3.479 123.435 120.200 -0.408 0.000 2.241 193 E HA 0.646 4.968 4.350 -0.047 0.000 0.263 193 E C -1.122 175.342 176.600 -0.227 0.000 0.882 193 E CA -0.315 55.938 56.400 -0.245 0.000 0.769 193 E CB 1.675 31.270 29.700 -0.175 0.000 1.185 193 E HN 0.896 nan 8.360 nan 0.000 0.415 194 A N 3.175 125.883 122.820 -0.186 0.000 2.330 194 A HA 0.668 4.959 4.320 -0.047 0.000 0.327 194 A C -0.631 176.885 177.584 -0.112 0.000 1.155 194 A CA -0.518 51.413 52.037 -0.177 0.000 0.803 194 A CB 1.725 20.594 19.000 -0.218 0.000 1.208 194 A HN 0.514 nan 8.150 nan 0.000 0.477 195 T N 1.793 116.296 114.554 -0.085 0.000 2.807 195 T HA 0.666 4.987 4.350 -0.047 0.000 0.279 195 T C -0.984 173.730 174.700 0.023 0.000 0.993 195 T CA -0.050 62.032 62.100 -0.031 0.000 0.970 195 T CB 0.833 69.686 68.868 -0.025 0.000 0.950 195 T HN 0.873 nan 8.240 nan 0.000 0.441 196 H N 0.699 119.717 119.070 -0.086 0.000 3.121 196 H HA 0.311 4.840 4.556 -0.045 0.000 0.337 196 H C 0.798 176.107 175.328 -0.032 0.000 1.198 196 H CA -0.723 55.279 56.048 -0.077 0.000 1.274 196 H CB 1.056 30.731 29.762 -0.145 0.000 1.954 196 H HN 0.413 nan 8.280 nan 0.000 0.531 197 K N 1.103 121.270 120.400 -0.389 0.000 2.159 197 K HA -0.243 4.049 4.320 -0.047 0.000 0.217 197 K C 1.019 177.471 176.600 -0.247 0.000 1.048 197 K CA 2.708 58.796 56.287 -0.332 0.000 0.941 197 K CB -0.500 31.779 32.500 -0.368 0.000 0.738 197 K HN 0.751 nan 8.250 nan 0.000 0.469 198 T N -0.404 113.949 114.554 -0.334 0.000 3.051 198 T HA -0.031 4.291 4.350 -0.047 0.000 0.269 198 T C 0.927 175.607 174.700 -0.033 0.000 1.127 198 T CA 0.518 62.556 62.100 -0.104 0.000 1.107 198 T CB 0.116 68.991 68.868 0.011 0.000 0.898 198 T HN 0.059 nan 8.240 nan 0.000 0.517 199 S N -1.168 114.511 115.700 -0.034 0.000 2.550 199 S HA 0.395 4.837 4.470 -0.047 0.000 0.270 199 S C 0.772 175.360 174.600 -0.020 0.000 1.145 199 S CA -0.713 57.479 58.200 -0.013 0.000 0.852 199 S CB 1.737 64.940 63.200 0.004 0.000 1.119 199 S HN 0.084 nan 8.310 nan 0.000 0.465 200 T N 1.918 116.463 114.554 -0.016 0.000 2.770 200 T HA 0.048 4.369 4.350 -0.047 0.000 0.258 200 T C 0.763 175.452 174.700 -0.018 0.000 1.039 200 T CA 0.963 63.054 62.100 -0.016 0.000 1.143 200 T CB -0.370 68.490 68.868 -0.013 0.000 0.866 200 T HN 0.774 nan 8.240 nan 0.000 0.428 201 S N 3.155 118.845 115.700 -0.017 0.000 2.516 201 S HA 0.286 4.728 4.470 -0.047 0.000 0.282 201 S C -2.752 171.831 174.600 -0.028 0.000 1.286 201 S CA -1.388 56.799 58.200 -0.021 0.000 1.066 201 S CB 0.287 63.477 63.200 -0.018 0.000 0.884 201 S HN 0.103 nan 8.310 nan 0.000 0.491 202 P HA 0.179 nan 4.420 nan 0.000 0.264 202 P C -0.668 176.596 177.300 -0.061 0.000 1.193 202 P CA -0.246 62.822 63.100 -0.053 0.000 0.763 202 P CB 0.158 31.821 31.700 -0.061 0.000 0.810 203 I N 4.013 124.539 120.570 -0.073 0.000 2.471 203 I HA 0.119 4.261 4.170 -0.047 0.000 0.286 203 I C 0.393 176.448 176.117 -0.103 0.000 1.079 203 I CA 0.074 61.328 61.300 -0.076 0.000 1.398 203 I CB 0.337 38.288 38.000 -0.082 0.000 1.403 203 I HN 0.099 nan 8.210 nan 0.000 0.530 204 V N 3.876 123.737 119.914 -0.089 0.000 2.680 204 V HA 0.768 4.859 4.120 -0.047 0.000 0.309 204 V C -0.485 175.554 176.094 -0.091 0.000 1.052 204 V CA -0.816 61.421 62.300 -0.105 0.000 0.908 204 V CB 1.960 33.732 31.823 -0.085 0.000 1.001 204 V HN 0.520 nan 8.190 nan 0.000 0.431 205 K N 2.624 122.959 120.400 -0.108 0.000 2.482 205 K HA 0.792 5.084 4.320 -0.047 0.000 0.251 205 K C -0.920 175.647 176.600 -0.055 0.000 0.936 205 K CA -0.267 55.975 56.287 -0.074 0.000 0.791 205 K CB 2.319 34.765 32.500 -0.090 0.000 1.213 205 K HN 1.147 nan 8.250 nan 0.000 0.428 206 S N 0.970 116.668 115.700 -0.003 0.000 2.556 206 S HA 0.790 5.232 4.470 -0.047 0.000 0.271 206 S C -0.910 173.763 174.600 0.123 0.000 1.135 206 S CA -1.069 57.136 58.200 0.007 0.000 0.858 206 S CB 1.073 64.248 63.200 -0.041 0.000 1.114 206 S HN 0.455 nan 8.310 nan 0.000 0.468 207 F N -0.405 119.604 119.950 0.097 0.000 2.547 207 F HA 0.726 5.224 4.527 -0.048 0.000 0.316 207 F C -0.879 175.007 175.800 0.144 0.000 1.121 207 F CA -1.104 56.953 58.000 0.094 0.000 0.911 207 F CB 1.568 40.623 39.000 0.091 0.000 1.179 207 F HN 0.563 nan 8.300 nan 0.000 0.443 208 N N 4.244 123.075 118.700 0.220 0.000 2.904 208 N HA 0.330 5.042 4.740 -0.047 0.000 0.257 208 N C -0.826 174.796 175.510 0.186 0.000 1.363 208 N CA -0.565 52.561 53.050 0.127 0.000 0.856 208 N CB 1.254 39.758 38.487 0.028 0.000 1.166 208 N HN 0.871 nan 8.380 nan 0.000 0.499 209 R N 1.552 122.243 120.500 0.318 0.000 2.986 209 R HA 0.056 4.368 4.340 -0.047 0.000 0.193 209 R C 0.066 176.499 176.300 0.221 0.000 1.533 209 R CA -0.061 56.169 56.100 0.216 0.000 1.112 209 R CB 0.013 30.413 30.300 0.166 0.000 1.546 209 R HN 0.539 nan 8.270 nan 0.000 0.605 210 N N -0.328 118.468 118.700 0.160 0.000 2.412 210 N HA -0.064 4.648 4.740 -0.047 0.000 0.184 210 N C 0.348 175.857 175.510 -0.002 0.000 1.101 210 N CA 0.101 53.153 53.050 0.002 0.000 0.881 210 N CB 0.842 39.025 38.487 -0.505 0.000 0.969 210 N HN 0.369 nan 8.380 nan 0.000 0.459 211 E N 0.850 121.067 120.200 0.029 0.000 2.355 211 E HA 0.432 4.754 4.350 -0.047 0.000 0.261 211 E C -1.259 175.365 176.600 0.041 0.000 0.943 211 E CA -0.549 55.866 56.400 0.024 0.000 0.806 211 E CB 2.264 31.970 29.700 0.009 0.000 1.286 211 E HN 0.102 nan 8.360 nan 0.000 0.424 212 C N 0.000 119.319 119.300 0.031 0.000 2.653 212 C HA 0.000 4.432 4.460 -0.047 0.000 0.325 212 C CA 0.000 59.037 59.018 0.032 0.000 1.963 212 C CB 0.000 27.758 27.740 0.030 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568