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 1spg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDWTDAERAA IKALWGKIDV GEIGPQALSR LLIVYPWTQR HFKGFGNIST DATA SEQUENCE NAAILGNAKV AEHGKTVMGG LDRAVQNMDN IKNVYKQLSI KHSEKIHVDP DATA SEQUENCE DNFRLLGEII TMCVGAKFGP SAFTPEIHEA WQKFLAVVVS ALGRQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.886 176.094 -0.347 0.000 1.182 1 V CA 0.000 62.149 62.300 -0.251 0.000 1.235 1 V CB 0.000 31.634 31.823 -0.316 0.000 1.184 2 D N 2.022 122.220 120.400 -0.338 0.000 2.357 2 D HA 0.286 4.904 4.640 -0.037 0.000 0.265 2 D C -1.187 174.926 176.300 -0.312 0.000 1.334 2 D CA 0.820 54.671 54.000 -0.248 0.000 0.984 2 D CB -0.023 40.683 40.800 -0.156 0.000 1.077 2 D HN 0.366 nan 8.370 nan 0.000 0.514 3 W N 1.685 122.984 121.300 -0.002 0.000 2.469 3 W HA 0.318 4.955 4.660 -0.039 0.000 0.320 3 W C 0.710 177.229 176.519 0.000 0.000 1.086 3 W CA -0.922 56.426 57.345 0.004 0.000 1.211 3 W CB 1.259 30.722 29.460 0.005 0.000 1.298 3 W HN 0.132 nan 8.180 nan 0.000 0.525 4 T N -1.822 112.898 114.554 0.277 0.000 2.936 4 T HA 0.182 4.510 4.350 -0.037 0.000 0.282 4 T C 0.480 175.258 174.700 0.129 0.000 1.003 4 T CA -0.496 61.695 62.100 0.151 0.000 1.005 4 T CB 1.661 70.591 68.868 0.104 0.000 1.097 4 T HN 0.437 nan 8.240 nan 0.000 0.532 5 D N 0.557 121.003 120.400 0.075 0.000 2.117 5 D HA -0.035 4.582 4.640 -0.037 0.000 0.197 5 D C 2.287 178.609 176.300 0.037 0.000 0.987 5 D CA 1.643 55.669 54.000 0.044 0.000 0.829 5 D CB -0.425 40.392 40.800 0.027 0.000 0.961 5 D HN 0.711 nan 8.370 nan 0.000 0.460 6 A N 0.416 123.263 122.820 0.046 0.000 1.908 6 A HA -0.243 4.055 4.320 -0.037 0.000 0.218 6 A C 2.040 179.653 177.584 0.048 0.000 1.181 6 A CA 1.773 53.833 52.037 0.038 0.000 0.627 6 A CB -0.603 18.421 19.000 0.040 0.000 0.818 6 A HN 0.324 nan 8.150 nan 0.000 0.445 7 E N -0.612 119.646 120.200 0.096 0.000 2.046 7 E HA -0.162 4.166 4.350 -0.037 0.000 0.190 7 E C 2.363 178.961 176.600 -0.004 0.000 0.982 7 E CA 1.054 57.532 56.400 0.131 0.000 0.800 7 E CB -0.197 29.716 29.700 0.356 0.000 0.756 7 E HN 0.556 nan 8.360 nan 0.000 0.449 8 R N 0.869 121.345 120.500 -0.040 0.000 2.083 8 R HA -0.134 4.184 4.340 -0.037 0.000 0.237 8 R C 2.446 178.672 176.300 -0.123 0.000 1.137 8 R CA 1.237 57.235 56.100 -0.169 0.000 0.951 8 R CB -0.458 29.773 30.300 -0.114 0.000 0.851 8 R HN 0.114 nan 8.270 nan 0.000 0.434 9 A N 1.536 124.321 122.820 -0.058 0.000 1.849 9 A HA -0.213 4.085 4.320 -0.037 0.000 0.217 9 A C 2.447 179.999 177.584 -0.054 0.000 1.202 9 A CA 2.024 54.032 52.037 -0.048 0.000 0.629 9 A CB -1.091 17.895 19.000 -0.025 0.000 0.834 9 A HN 0.422 nan 8.150 nan 0.000 0.447 10 A N -0.249 122.550 122.820 -0.035 0.000 1.892 10 A HA -0.166 4.132 4.320 -0.037 0.000 0.218 10 A C 2.182 179.741 177.584 -0.041 0.000 1.188 10 A CA 1.808 53.827 52.037 -0.030 0.000 0.631 10 A CB -0.746 18.256 19.000 0.005 0.000 0.822 10 A HN 0.545 nan 8.150 nan 0.000 0.447 11 I N -0.664 119.870 120.570 -0.060 0.000 2.142 11 I HA -0.265 3.883 4.170 -0.037 0.000 0.240 11 I C 2.462 178.514 176.117 -0.108 0.000 1.078 11 I CA 1.476 62.717 61.300 -0.098 0.000 1.343 11 I CB -0.353 37.439 38.000 -0.346 0.000 1.046 11 I HN 0.207 nan 8.210 nan 0.000 0.405 12 K N 1.090 121.409 120.400 -0.136 0.000 2.032 12 K HA -0.160 4.137 4.320 -0.037 0.000 0.209 12 K C 2.206 178.795 176.600 -0.019 0.000 1.048 12 K CA 1.709 57.956 56.287 -0.067 0.000 0.927 12 K CB -0.655 31.797 32.500 -0.081 0.000 0.712 12 K HN 0.354 nan 8.250 nan 0.000 0.441 13 A N 1.216 124.003 122.820 -0.056 0.000 1.933 13 A HA -0.152 4.146 4.320 -0.037 0.000 0.218 13 A C 2.188 179.698 177.584 -0.122 0.000 1.175 13 A CA 1.237 53.228 52.037 -0.077 0.000 0.628 13 A CB -0.414 18.537 19.000 -0.081 0.000 0.814 13 A HN 0.212 nan 8.150 nan 0.000 0.444 14 L N -1.619 119.527 121.223 -0.128 0.000 2.095 14 L HA 0.010 4.327 4.340 -0.037 0.000 0.204 14 L C 2.175 178.950 176.870 -0.159 0.000 1.080 14 L CA 1.446 56.144 54.840 -0.236 0.000 0.759 14 L CB -0.640 41.257 42.059 -0.270 0.000 0.914 14 L HN 0.674 nan 8.230 nan 0.000 0.439 15 W N 0.195 121.363 121.300 -0.220 0.000 2.374 15 W HA -0.122 4.515 4.660 -0.038 0.000 0.288 15 W C 1.765 178.229 176.519 -0.092 0.000 1.218 15 W CA 1.041 58.314 57.345 -0.121 0.000 1.245 15 W CB -0.112 29.305 29.460 -0.073 0.000 1.126 15 W HN 0.380 nan 8.180 nan 0.000 0.545 16 G N 0.416 109.198 108.800 -0.030 0.000 2.598 16 G HA2 -0.205 3.733 3.960 -0.037 0.000 0.215 16 G HA3 -0.205 3.733 3.960 -0.037 0.000 0.215 16 G C 1.465 176.282 174.900 -0.138 0.000 1.131 16 G CA 0.487 45.533 45.100 -0.090 0.000 0.785 16 G HN 0.260 nan 8.290 nan 0.000 0.539 17 K N -0.329 119.956 120.400 -0.192 0.000 2.244 17 K HA 0.233 4.530 4.320 -0.037 0.000 0.200 17 K C 0.686 177.294 176.600 0.013 0.000 1.052 17 K CA -0.191 56.001 56.287 -0.159 0.000 0.980 17 K CB 0.391 32.612 32.500 -0.464 0.000 0.838 17 K HN 0.231 nan 8.250 nan 0.000 0.481 18 I N 3.254 123.782 120.570 -0.070 0.000 2.775 18 I HA -0.108 4.040 4.170 -0.037 0.000 0.290 18 I C 0.066 176.067 176.117 -0.193 0.000 1.203 18 I CA 0.110 61.383 61.300 -0.044 0.000 1.433 18 I CB 0.098 37.928 38.000 -0.283 0.000 1.354 18 I HN 0.078 nan 8.210 nan 0.000 0.579 19 D N 6.053 126.374 120.400 -0.132 0.000 2.443 19 D HA 0.183 4.800 4.640 -0.037 0.000 0.221 19 D C 0.950 177.146 176.300 -0.172 0.000 1.097 19 D CA -0.614 53.298 54.000 -0.147 0.000 0.865 19 D CB 1.289 42.026 40.800 -0.104 0.000 1.034 19 D HN 0.346 nan 8.370 nan 0.000 0.511 20 V N 2.948 122.731 119.914 -0.218 0.000 2.324 20 V HA -0.115 3.983 4.120 -0.037 0.000 0.250 20 V C 1.999 178.042 176.094 -0.085 0.000 1.060 20 V CA 1.999 64.197 62.300 -0.169 0.000 1.042 20 V CB -1.266 30.473 31.823 -0.140 0.000 0.650 20 V HN 0.514 nan 8.190 nan 0.000 0.450 21 G N -0.444 108.311 108.800 -0.075 0.000 2.625 21 G HA2 -0.151 3.787 3.960 -0.037 0.000 0.214 21 G HA3 -0.151 3.787 3.960 -0.037 0.000 0.214 21 G C 1.475 176.339 174.900 -0.060 0.000 1.132 21 G CA 0.790 45.857 45.100 -0.056 0.000 0.782 21 G HN 0.756 nan 8.290 nan 0.000 0.538 22 E N -0.450 119.705 120.200 -0.075 0.000 2.256 22 E HA 0.049 4.377 4.350 -0.037 0.000 0.198 22 E C 2.039 178.594 176.600 -0.075 0.000 0.908 22 E CA -0.252 56.100 56.400 -0.079 0.000 0.915 22 E CB 0.098 29.737 29.700 -0.100 0.000 0.890 22 E HN 0.215 nan 8.360 nan 0.000 0.484 23 I N 1.586 122.111 120.570 -0.075 0.000 2.406 23 I HA -0.018 4.130 4.170 -0.037 0.000 0.249 23 I C 2.498 178.614 176.117 -0.001 0.000 1.122 23 I CA 1.286 62.557 61.300 -0.047 0.000 1.431 23 I CB -1.408 36.569 38.000 -0.039 0.000 1.087 23 I HN 0.236 nan 8.210 nan 0.000 0.424 24 G N 2.416 111.218 108.800 0.004 0.000 2.545 24 G HA2 -0.208 3.729 3.960 -0.037 0.000 0.217 24 G HA3 -0.208 3.729 3.960 -0.037 0.000 0.217 24 G C -0.416 174.491 174.900 0.011 0.000 1.218 24 G CA 0.772 45.889 45.100 0.029 0.000 0.787 24 G HN 0.258 nan 8.290 nan 0.000 0.571 25 P HA -0.132 nan 4.420 nan 0.000 0.214 25 P C 2.055 179.347 177.300 -0.013 0.000 1.163 25 P CA 1.667 64.753 63.100 -0.023 0.000 0.889 25 P CB -0.113 31.564 31.700 -0.038 0.000 0.790 26 Q N -0.932 118.858 119.800 -0.016 0.000 2.061 26 Q HA -0.176 4.142 4.340 -0.037 0.000 0.204 26 Q C 2.232 178.239 176.000 0.012 0.000 0.984 26 Q CA 1.768 57.563 55.803 -0.013 0.000 0.846 26 Q CB -0.806 27.914 28.738 -0.031 0.000 0.902 26 Q HN 0.185 nan 8.270 nan 0.000 0.421 27 A N 1.065 123.904 122.820 0.033 0.000 1.845 27 A HA -0.189 4.109 4.320 -0.037 0.000 0.215 27 A C 2.087 179.720 177.584 0.083 0.000 1.195 27 A CA 1.378 53.457 52.037 0.071 0.000 0.616 27 A CB -0.806 18.256 19.000 0.105 0.000 0.832 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 L N 0.169 121.435 121.223 0.072 0.000 2.079 28 L HA -0.123 4.195 4.340 -0.037 0.000 0.210 28 L C 2.475 179.379 176.870 0.056 0.000 1.081 28 L CA 2.539 57.424 54.840 0.075 0.000 0.752 28 L CB -0.642 41.441 42.059 0.040 0.000 0.896 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 S N -0.474 115.244 115.700 0.030 0.000 2.356 29 S HA -0.135 4.312 4.470 -0.037 0.000 0.223 29 S C 1.989 176.601 174.600 0.021 0.000 1.032 29 S CA 1.139 59.350 58.200 0.019 0.000 1.005 29 S CB -0.308 62.892 63.200 -0.000 0.000 0.867 29 S HN 0.464 nan 8.310 nan 0.000 0.449 30 R N 0.530 121.044 120.500 0.024 0.000 2.096 30 R HA -0.022 4.296 4.340 -0.037 0.000 0.235 30 R C 2.343 178.658 176.300 0.026 0.000 1.127 30 R CA 0.868 56.973 56.100 0.009 0.000 0.968 30 R CB -0.884 29.428 30.300 0.021 0.000 0.861 30 R HN 0.323 nan 8.270 nan 0.000 0.440 31 L N 1.449 122.731 121.223 0.099 0.000 1.990 31 L HA -0.195 4.123 4.340 -0.037 0.000 0.213 31 L C 2.199 179.120 176.870 0.085 0.000 1.072 31 L CA 1.710 56.651 54.840 0.169 0.000 0.755 31 L CB -0.479 41.706 42.059 0.210 0.000 0.889 31 L HN 0.098 nan 8.230 nan 0.000 0.432 32 L N -1.226 120.044 121.223 0.078 0.000 2.083 32 L HA -0.236 4.081 4.340 -0.037 0.000 0.209 32 L C 2.461 179.311 176.870 -0.032 0.000 1.083 32 L CA 1.478 56.347 54.840 0.049 0.000 0.752 32 L CB -0.544 41.569 42.059 0.090 0.000 0.899 32 L HN 0.320 nan 8.230 nan 0.000 0.433 33 I N -0.891 119.651 120.570 -0.047 0.000 2.141 33 I HA -0.206 3.942 4.170 -0.037 0.000 0.236 33 I C 2.427 178.441 176.117 -0.171 0.000 1.071 33 I CA 0.940 62.190 61.300 -0.084 0.000 1.345 33 I CB -0.245 37.715 38.000 -0.067 0.000 1.066 33 I HN -0.049 nan 8.210 nan 0.000 0.406 34 V N -0.278 119.483 119.914 -0.255 0.000 2.407 34 V HA -0.244 3.853 4.120 -0.037 0.000 0.248 34 V C 0.372 176.015 176.094 -0.752 0.000 1.055 34 V CA 1.569 63.567 62.300 -0.503 0.000 1.049 34 V CB -0.804 30.622 31.823 -0.662 0.000 0.662 34 V HN 0.342 nan 8.190 nan 0.000 0.455 35 Y N 0.345 120.427 120.300 -0.364 0.000 2.747 35 Y HA 0.381 4.922 4.550 -0.015 0.000 0.362 35 Y C -1.543 173.798 175.900 -0.933 0.000 1.026 35 Y CA -2.930 54.627 58.100 -0.906 0.000 1.135 35 Y CB 0.317 38.214 38.460 -0.939 0.000 1.175 35 Y HN 0.143 nan 8.280 nan 0.000 0.643 36 P HA -0.207 nan 4.420 nan 0.000 0.222 36 P C 0.973 178.189 177.300 -0.139 0.000 1.142 36 P CA 1.547 64.520 63.100 -0.212 0.000 0.788 36 P CB -0.073 31.589 31.700 -0.063 0.000 0.767 37 W N 0.937 122.281 121.300 0.073 0.000 2.611 37 W HA -0.005 4.633 4.660 -0.035 0.000 0.251 37 W C 1.455 177.958 176.519 -0.027 0.000 1.265 37 W CA 1.349 58.700 57.345 0.009 0.000 1.295 37 W CB -2.336 27.125 29.460 0.002 0.000 1.129 37 W HN -0.064 nan 8.180 nan 0.000 0.630 38 T N -2.123 112.286 114.554 -0.241 0.000 3.085 38 T HA -0.081 4.247 4.350 -0.037 0.000 0.263 38 T C 1.499 176.194 174.700 -0.008 0.000 1.127 38 T CA 1.110 63.185 62.100 -0.042 0.000 1.103 38 T CB -0.395 68.479 68.868 0.010 0.000 0.921 38 T HN 0.427 nan 8.240 nan 0.000 0.510 39 Q N 0.634 120.435 119.800 0.001 0.000 2.224 39 Q HA 0.008 4.325 4.340 -0.037 0.000 0.203 39 Q C 2.454 178.415 176.000 -0.064 0.000 0.970 39 Q CA 0.810 56.646 55.803 0.056 0.000 0.865 39 Q CB -0.228 28.535 28.738 0.042 0.000 0.922 39 Q HN 0.515 nan 8.270 nan 0.000 0.445 40 R N -0.005 120.385 120.500 -0.184 0.000 2.200 40 R HA -0.158 4.159 4.340 -0.037 0.000 0.234 40 R C 1.367 177.445 176.300 -0.370 0.000 1.127 40 R CA 1.032 56.972 56.100 -0.266 0.000 0.989 40 R CB 0.101 30.212 30.300 -0.315 0.000 0.869 40 R HN 0.396 nan 8.270 nan 0.000 0.459 41 H N -1.537 117.343 119.070 -0.316 0.000 2.525 41 H HA -0.003 4.528 4.556 -0.042 0.000 0.275 41 H C 0.150 175.078 175.328 -0.667 0.000 0.984 41 H CA 0.655 56.382 56.048 -0.535 0.000 1.264 41 H CB 0.300 29.594 29.762 -0.780 0.000 1.432 41 H HN 0.122 nan 8.280 nan 0.000 0.549 42 F N 0.457 120.261 119.950 -0.244 0.000 2.963 42 F HA 0.287 4.792 4.527 -0.037 0.000 0.321 42 F C 1.587 177.132 175.800 -0.426 0.000 1.234 42 F CA -0.483 57.135 58.000 -0.637 0.000 1.296 42 F CB 0.322 38.706 39.000 -1.028 0.000 0.981 42 F HN -0.185 nan 8.300 nan 0.000 0.507 43 K N 0.397 120.739 120.400 -0.096 0.000 2.281 43 K HA -0.065 4.233 4.320 -0.037 0.000 0.203 43 K C 2.172 178.789 176.600 0.028 0.000 1.046 43 K CA 1.057 57.330 56.287 -0.023 0.000 0.938 43 K CB -0.248 32.236 32.500 -0.028 0.000 0.737 43 K HN 0.488 nan 8.250 nan 0.000 0.458 44 G N -0.951 107.863 108.800 0.024 0.000 3.124 44 G HA2 -0.080 3.858 3.960 -0.037 0.000 0.212 44 G HA3 -0.080 3.858 3.960 -0.037 0.000 0.212 44 G C 0.524 175.623 174.900 0.331 0.000 1.181 44 G CA -0.133 45.044 45.100 0.128 0.000 0.803 44 G HN 0.139 nan 8.290 nan 0.000 0.529 45 F N 0.792 120.771 119.950 0.048 0.000 2.749 45 F HA 0.312 4.817 4.527 -0.036 0.000 0.300 45 F C 1.842 177.650 175.800 0.014 0.000 1.103 45 F CA -0.388 57.623 58.000 0.018 0.000 1.342 45 F CB -0.090 38.914 39.000 0.007 0.000 1.098 45 F HN 0.308 nan 8.300 nan 0.000 0.586 46 G N 0.883 109.806 108.800 0.206 0.000 2.498 46 G HA2 -0.320 3.618 3.960 -0.037 0.000 0.251 46 G HA3 -0.320 3.618 3.960 -0.037 0.000 0.251 46 G C 0.208 175.170 174.900 0.104 0.000 1.170 46 G CA -0.176 44.994 45.100 0.116 0.000 0.944 46 G HN 0.345 nan 8.290 nan 0.000 0.567 47 N N 1.589 120.332 118.700 0.071 0.000 2.416 47 N HA 0.285 5.003 4.740 -0.037 0.000 0.271 47 N C 1.076 176.624 175.510 0.064 0.000 1.245 47 N CA 0.716 53.800 53.050 0.056 0.000 0.940 47 N CB -0.335 38.172 38.487 0.034 0.000 1.175 47 N HN 0.926 nan 8.380 nan 0.000 0.483 48 I N 0.973 121.585 120.570 0.070 0.000 3.820 48 I HA 0.118 4.265 4.170 -0.037 0.000 0.323 48 I C 1.032 177.179 176.117 0.049 0.000 1.482 48 I CA -0.507 60.835 61.300 0.071 0.000 1.048 48 I CB 0.144 38.212 38.000 0.114 0.000 1.436 48 I HN 0.215 nan 8.210 nan 0.000 0.575 49 S N 0.581 116.304 115.700 0.038 0.000 2.447 49 S HA 0.000 4.448 4.470 -0.037 0.000 0.233 49 S C 1.122 175.733 174.600 0.019 0.000 1.006 49 S CA 1.046 59.263 58.200 0.028 0.000 0.957 49 S CB -0.759 62.456 63.200 0.024 0.000 0.773 49 S HN 0.718 nan 8.310 nan 0.000 0.507 50 T N -1.469 113.095 114.554 0.016 0.000 2.907 50 T HA 0.534 4.862 4.350 -0.037 0.000 0.290 50 T C 0.213 174.916 174.700 0.006 0.000 1.066 50 T CA -0.895 61.210 62.100 0.008 0.000 1.012 50 T CB 1.197 70.068 68.868 0.006 0.000 1.184 50 T HN -0.071 nan 8.240 nan 0.000 0.522 51 N N 0.478 119.177 118.700 -0.002 0.000 2.244 51 N HA 0.047 4.764 4.740 -0.037 0.000 0.183 51 N C 1.983 177.489 175.510 -0.006 0.000 1.016 51 N CA 1.388 54.434 53.050 -0.007 0.000 0.866 51 N CB -0.678 37.800 38.487 -0.016 0.000 0.980 51 N HN 0.804 nan 8.380 nan 0.000 0.430 52 A N 0.462 123.278 122.820 -0.005 0.000 2.016 52 A HA 0.273 4.571 4.320 -0.037 0.000 0.217 52 A C 2.264 179.846 177.584 -0.004 0.000 1.162 52 A CA 1.236 53.269 52.037 -0.007 0.000 0.662 52 A CB -0.570 18.426 19.000 -0.007 0.000 0.812 52 A HN 0.261 nan 8.150 nan 0.000 0.450 53 A N 0.545 123.366 122.820 0.003 0.000 1.877 53 A HA -0.110 4.187 4.320 -0.037 0.000 0.216 53 A C 2.091 179.681 177.584 0.010 0.000 1.186 53 A CA 1.577 53.619 52.037 0.008 0.000 0.620 53 A CB -0.633 18.377 19.000 0.017 0.000 0.822 53 A HN 0.488 nan 8.150 nan 0.000 0.443 54 I N -0.354 120.224 120.570 0.014 0.000 2.113 54 I HA -0.277 3.871 4.170 -0.037 0.000 0.238 54 I C 2.317 178.434 176.117 -0.000 0.000 1.070 54 I CA 1.396 62.707 61.300 0.018 0.000 1.332 54 I CB -0.520 37.492 38.000 0.020 0.000 1.044 54 I HN 0.261 nan 8.210 nan 0.000 0.402 55 L N 0.521 121.739 121.223 -0.008 0.000 2.261 55 L HA -0.150 4.168 4.340 -0.037 0.000 0.216 55 L C 2.363 179.219 176.870 -0.023 0.000 1.114 55 L CA 1.366 56.196 54.840 -0.017 0.000 0.777 55 L CB -0.800 41.248 42.059 -0.018 0.000 0.910 55 L HN 0.362 nan 8.230 nan 0.000 0.440 56 G N -1.683 107.105 108.800 -0.020 0.000 2.719 56 G HA2 -0.107 3.831 3.960 -0.037 0.000 0.211 56 G HA3 -0.107 3.831 3.960 -0.037 0.000 0.211 56 G C 0.671 175.552 174.900 -0.032 0.000 1.140 56 G CA -0.322 44.763 45.100 -0.025 0.000 0.790 56 G HN 0.202 nan 8.290 nan 0.000 0.529 57 N N 1.699 120.381 118.700 -0.030 0.000 2.417 57 N HA 0.151 4.869 4.740 -0.037 0.000 0.272 57 N C 1.509 176.967 175.510 -0.086 0.000 1.304 57 N CA 0.476 53.499 53.050 -0.045 0.000 0.906 57 N CB 1.302 39.775 38.487 -0.023 0.000 1.135 57 N HN 0.093 nan 8.380 nan 0.000 0.483 58 A N 5.091 127.857 122.820 -0.090 0.000 2.067 58 A HA -0.110 4.188 4.320 -0.037 0.000 0.219 58 A C 2.016 179.492 177.584 -0.180 0.000 1.158 58 A CA 1.081 53.053 52.037 -0.109 0.000 0.661 58 A CB -0.097 18.855 19.000 -0.081 0.000 0.801 58 A HN 0.778 nan 8.150 nan 0.000 0.452 59 K N -0.460 119.789 120.400 -0.251 0.000 2.148 59 K HA -0.034 4.263 4.320 -0.037 0.000 0.204 59 K C 1.787 177.940 176.600 -0.745 0.000 1.050 59 K CA 1.236 57.239 56.287 -0.474 0.000 0.942 59 K CB -0.224 31.967 32.500 -0.515 0.000 0.724 59 K HN 0.324 nan 8.250 nan 0.000 0.446 60 V N 1.323 120.920 119.914 -0.529 0.000 2.358 60 V HA -0.225 3.872 4.120 -0.037 0.000 0.246 60 V C 2.334 178.315 176.094 -0.188 0.000 1.047 60 V CA 2.001 64.098 62.300 -0.339 0.000 1.035 60 V CB -0.558 31.210 31.823 -0.092 0.000 0.658 60 V HN 0.330 nan 8.190 nan 0.000 0.452 61 A N -0.503 122.226 122.820 -0.151 0.000 1.902 61 A HA -0.272 4.026 4.320 -0.037 0.000 0.217 61 A C 2.282 179.811 177.584 -0.091 0.000 1.181 61 A CA 2.026 54.006 52.037 -0.096 0.000 0.623 61 A CB -0.485 18.466 19.000 -0.081 0.000 0.818 61 A HN 0.620 nan 8.150 nan 0.000 0.443 62 E N -1.287 118.838 120.200 -0.125 0.000 2.051 62 E HA -0.280 4.048 4.350 -0.037 0.000 0.192 62 E C 1.933 178.515 176.600 -0.031 0.000 0.991 62 E CA 1.395 57.745 56.400 -0.084 0.000 0.799 62 E CB -0.241 29.392 29.700 -0.111 0.000 0.748 62 E HN 0.758 nan 8.360 nan 0.000 0.449 63 H N -0.571 118.385 119.070 -0.189 0.000 2.423 63 H HA 0.010 4.543 4.556 -0.039 0.000 0.297 63 H C 1.790 177.123 175.328 0.008 0.000 1.075 63 H CA 1.679 57.692 56.048 -0.058 0.000 1.342 63 H CB -0.423 29.348 29.762 0.014 0.000 1.395 63 H HN 0.263 nan 8.280 nan 0.000 0.530 64 G N 0.194 108.966 108.800 -0.046 0.000 2.432 64 G HA2 -0.253 3.685 3.960 -0.037 0.000 0.219 64 G HA3 -0.253 3.685 3.960 -0.037 0.000 0.219 64 G C 1.586 176.460 174.900 -0.042 0.000 1.135 64 G CA 0.742 45.812 45.100 -0.048 0.000 0.767 64 G HN 0.390 nan 8.290 nan 0.000 0.550 65 K N -0.074 120.304 120.400 -0.038 0.000 2.155 65 K HA -0.012 4.286 4.320 -0.037 0.000 0.203 65 K C 2.671 179.270 176.600 -0.002 0.000 1.052 65 K CA 1.376 57.656 56.287 -0.012 0.000 0.948 65 K CB -0.170 32.322 32.500 -0.014 0.000 0.728 65 K HN 0.186 nan 8.250 nan 0.000 0.448 66 T N 0.910 115.438 114.554 -0.045 0.000 2.867 66 T HA -0.085 4.242 4.350 -0.037 0.000 0.268 66 T C 1.986 176.659 174.700 -0.046 0.000 1.057 66 T CA 0.920 62.998 62.100 -0.036 0.000 1.136 66 T CB -0.105 68.739 68.868 -0.040 0.000 0.874 66 T HN -0.057 nan 8.240 nan 0.000 0.466 67 V N 1.602 121.453 119.914 -0.106 0.000 2.358 67 V HA -0.119 3.978 4.120 -0.037 0.000 0.246 67 V C 2.534 178.700 176.094 0.120 0.000 1.047 67 V CA 1.253 63.544 62.300 -0.014 0.000 1.035 67 V CB -0.490 31.328 31.823 -0.009 0.000 0.658 67 V HN 0.437 nan 8.190 nan 0.000 0.452 68 M N 0.250 119.949 119.600 0.164 0.000 2.296 68 M HA -0.024 4.434 4.480 -0.037 0.000 0.265 68 M C 2.240 178.783 176.300 0.405 0.000 1.064 68 M CA 1.747 57.251 55.300 0.340 0.000 1.109 68 M CB -1.563 31.163 32.600 0.210 0.000 1.396 68 M HN 0.446 nan 8.290 nan 0.000 0.430 69 G N -0.337 108.599 108.800 0.228 0.000 2.421 69 G HA2 -0.047 3.890 3.960 -0.037 0.000 0.217 69 G HA3 -0.047 3.890 3.960 -0.037 0.000 0.217 69 G C 1.560 176.573 174.900 0.187 0.000 1.143 69 G CA 0.811 46.038 45.100 0.211 0.000 0.784 69 G HN 0.537 nan 8.290 nan 0.000 0.541 70 G N 0.677 109.555 108.800 0.130 0.000 2.422 70 G HA2 -0.093 3.845 3.960 -0.037 0.000 0.218 70 G HA3 -0.093 3.845 3.960 -0.037 0.000 0.218 70 G C 1.717 176.698 174.900 0.135 0.000 1.140 70 G CA 0.404 45.540 45.100 0.061 0.000 0.775 70 G HN 0.416 nan 8.290 nan 0.000 0.545 71 L N 0.014 121.346 121.223 0.180 0.000 2.179 71 L HA 0.041 4.359 4.340 -0.037 0.000 0.208 71 L C 2.445 179.237 176.870 -0.130 0.000 1.096 71 L CA 1.175 56.064 54.840 0.081 0.000 0.779 71 L CB -0.114 42.014 42.059 0.116 0.000 0.922 71 L HN 0.260 nan 8.230 nan 0.000 0.443 72 D N -0.055 120.414 120.400 0.115 0.000 2.178 72 D HA -0.231 4.386 4.640 -0.037 0.000 0.202 72 D C 2.314 178.640 176.300 0.044 0.000 0.974 72 D CA 0.909 54.984 54.000 0.126 0.000 0.841 72 D CB 0.136 41.252 40.800 0.526 0.000 0.953 72 D HN 0.008 nan 8.370 nan 0.000 0.478 73 R N -0.504 120.062 120.500 0.110 0.000 2.127 73 R HA -0.110 4.208 4.340 -0.037 0.000 0.238 73 R C 2.021 178.371 176.300 0.083 0.000 1.134 73 R CA 1.308 57.478 56.100 0.116 0.000 0.975 73 R CB -0.137 30.261 30.300 0.164 0.000 0.865 73 R HN 0.265 nan 8.270 nan 0.000 0.447 74 A N -0.328 122.532 122.820 0.066 0.000 1.903 74 A HA -0.023 4.275 4.320 -0.037 0.000 0.213 74 A C 2.110 179.677 177.584 -0.027 0.000 1.185 74 A CA 0.730 52.746 52.037 -0.035 0.000 0.628 74 A CB -0.243 18.645 19.000 -0.187 0.000 0.830 74 A HN 0.168 nan 8.150 nan 0.000 0.446 75 V N 0.500 120.320 119.914 -0.155 0.000 2.720 75 V HA -0.217 3.881 4.120 -0.037 0.000 0.256 75 V C 2.435 178.389 176.094 -0.233 0.000 1.082 75 V CA 1.870 63.928 62.300 -0.403 0.000 1.101 75 V CB -0.596 30.736 31.823 -0.819 0.000 0.693 75 V HN 0.534 nan 8.190 nan 0.000 0.479 76 Q N -0.256 119.473 119.800 -0.118 0.000 2.354 76 Q HA 0.063 4.381 4.340 -0.037 0.000 0.203 76 Q C 0.561 176.536 176.000 -0.041 0.000 0.933 76 Q CA 0.646 56.419 55.803 -0.050 0.000 0.901 76 Q CB -0.073 28.669 28.738 0.007 0.000 1.007 76 Q HN 0.708 nan 8.270 nan 0.000 0.495 77 N N -0.358 118.317 118.700 -0.041 0.000 2.642 77 N HA 0.245 4.963 4.740 -0.037 0.000 0.308 77 N C 0.433 175.927 175.510 -0.027 0.000 1.914 77 N CA -0.032 53.005 53.050 -0.022 0.000 0.893 77 N CB 0.512 39.001 38.487 0.003 0.000 1.322 77 N HN -0.016 nan 8.380 nan 0.000 0.490 78 M N -0.389 119.170 119.600 -0.068 0.000 2.435 78 M HA -0.116 4.342 4.480 -0.037 0.000 0.262 78 M C 0.149 176.546 176.300 0.163 0.000 1.065 78 M CA 1.458 56.714 55.300 -0.073 0.000 1.076 78 M CB 0.090 32.431 32.600 -0.432 0.000 1.403 78 M HN 0.268 nan 8.290 nan 0.000 0.454 79 D N -0.911 119.564 120.400 0.124 0.000 2.402 79 D HA 0.108 4.726 4.640 -0.037 0.000 0.216 79 D C 0.513 176.865 176.300 0.087 0.000 1.128 79 D CA 0.206 54.309 54.000 0.172 0.000 0.833 79 D CB 0.115 40.998 40.800 0.138 0.000 0.971 79 D HN 0.466 nan 8.370 nan 0.000 0.503 80 N N 0.599 119.330 118.700 0.051 0.000 2.110 80 N HA 0.079 4.797 4.740 -0.037 0.000 0.230 80 N C 1.579 177.078 175.510 -0.018 0.000 1.353 80 N CA -0.049 53.011 53.050 0.017 0.000 0.807 80 N CB 1.171 39.669 38.487 0.018 0.000 1.244 80 N HN -0.072 nan 8.380 nan 0.000 0.504 81 I N 1.604 122.143 120.570 -0.053 0.000 2.141 81 I HA -0.413 3.734 4.170 -0.037 0.000 0.243 81 I C 1.902 177.893 176.117 -0.210 0.000 1.035 81 I CA 1.814 62.989 61.300 -0.208 0.000 1.302 81 I CB -0.144 37.701 38.000 -0.259 0.000 1.006 81 I HN 0.157 nan 8.210 nan 0.000 0.413 82 K N 0.708 121.034 120.400 -0.123 0.000 2.026 82 K HA -0.172 4.125 4.320 -0.037 0.000 0.208 82 K C 1.700 178.297 176.600 -0.006 0.000 1.048 82 K CA 1.966 58.212 56.287 -0.070 0.000 0.929 82 K CB -0.334 32.133 32.500 -0.055 0.000 0.713 82 K HN 0.356 nan 8.250 nan 0.000 0.439 83 N N -0.172 118.527 118.700 -0.002 0.000 2.216 83 N HA -0.113 4.604 4.740 -0.037 0.000 0.183 83 N C 1.530 177.068 175.510 0.046 0.000 1.017 83 N CA 1.172 54.232 53.050 0.018 0.000 0.861 83 N CB -0.041 38.453 38.487 0.011 0.000 0.986 83 N HN 0.144 nan 8.380 nan 0.000 0.428 84 V N -2.323 117.627 119.914 0.061 0.000 3.217 84 V HA 0.001 4.099 4.120 -0.037 0.000 0.264 84 V C 0.648 176.876 176.094 0.222 0.000 1.135 84 V CA 1.123 63.488 62.300 0.109 0.000 1.142 84 V CB -0.778 31.104 31.823 0.099 0.000 0.754 84 V HN 0.191 nan 8.190 nan 0.000 0.484 85 Y N 0.765 121.032 120.300 -0.055 0.000 2.532 85 Y HA 0.394 4.920 4.550 -0.041 0.000 0.283 85 Y C 2.071 177.928 175.900 -0.071 0.000 1.181 85 Y CA -0.530 57.522 58.100 -0.079 0.000 1.256 85 Y CB -0.226 38.158 38.460 -0.127 0.000 1.112 85 Y HN 0.311 nan 8.280 nan 0.000 0.521 86 K N -0.160 120.284 120.400 0.073 0.000 2.074 86 K HA -0.271 4.027 4.320 -0.037 0.000 0.209 86 K C 1.672 178.263 176.600 -0.015 0.000 1.048 86 K CA 1.867 58.164 56.287 0.017 0.000 0.926 86 K CB 0.323 32.830 32.500 0.012 0.000 0.713 86 K HN 0.188 nan 8.250 nan 0.000 0.444 87 Q N 0.316 120.102 119.800 -0.022 0.000 2.096 87 Q HA 0.029 4.347 4.340 -0.037 0.000 0.197 87 Q C 1.972 177.944 176.000 -0.046 0.000 0.964 87 Q CA 1.093 56.875 55.803 -0.035 0.000 0.838 87 Q CB -0.014 28.709 28.738 -0.026 0.000 0.906 87 Q HN 0.298 nan 8.270 nan 0.000 0.444 88 L N -0.171 120.992 121.223 -0.101 0.000 2.131 88 L HA -0.164 4.153 4.340 -0.037 0.000 0.210 88 L C 2.375 179.218 176.870 -0.046 0.000 1.092 88 L CA 1.168 55.949 54.840 -0.099 0.000 0.759 88 L CB -0.577 41.212 42.059 -0.451 0.000 0.903 88 L HN 0.224 nan 8.230 nan 0.000 0.435 89 S N 0.689 116.329 115.700 -0.099 0.000 2.344 89 S HA -0.175 4.273 4.470 -0.037 0.000 0.217 89 S C 2.011 176.561 174.600 -0.083 0.000 1.033 89 S CA 1.264 59.403 58.200 -0.101 0.000 1.017 89 S CB -0.232 62.914 63.200 -0.090 0.000 0.941 89 S HN 0.283 nan 8.310 nan 0.000 0.430 90 I N 1.609 122.128 120.570 -0.084 0.000 2.113 90 I HA -0.285 3.863 4.170 -0.037 0.000 0.242 90 I C 2.621 178.679 176.117 -0.097 0.000 1.064 90 I CA 2.035 63.273 61.300 -0.102 0.000 1.320 90 I CB -0.564 37.390 38.000 -0.075 0.000 1.028 90 I HN 0.379 nan 8.210 nan 0.000 0.406 91 K N 0.933 121.303 120.400 -0.050 0.000 1.971 91 K HA -0.260 4.038 4.320 -0.037 0.000 0.221 91 K C 2.137 178.677 176.600 -0.101 0.000 1.050 91 K CA 2.152 58.390 56.287 -0.082 0.000 0.967 91 K CB -0.461 31.991 32.500 -0.081 0.000 0.733 91 K HN 0.310 nan 8.250 nan 0.000 0.445 92 H N -0.891 118.145 119.070 -0.056 0.000 2.387 92 H HA -0.024 4.510 4.556 -0.038 0.000 0.299 92 H C 1.698 177.051 175.328 0.040 0.000 1.099 92 H CA 1.963 58.032 56.048 0.035 0.000 1.315 92 H CB 0.039 29.922 29.762 0.203 0.000 1.380 92 H HN 0.239 nan 8.280 nan 0.000 0.513 93 S N -1.285 114.426 115.700 0.017 0.000 2.523 93 S HA 0.059 4.507 4.470 -0.037 0.000 0.217 93 S C 1.483 175.795 174.600 -0.480 0.000 0.996 93 S CA 0.095 58.104 58.200 -0.319 0.000 0.921 93 S CB 0.958 63.642 63.200 -0.860 0.000 0.829 93 S HN 0.451 nan 8.310 nan 0.000 0.495 94 E N 0.416 120.371 120.200 -0.408 0.000 2.421 94 E HA 0.187 4.514 4.350 -0.037 0.000 0.209 94 E C 1.313 177.622 176.600 -0.485 0.000 0.871 94 E CA 0.317 56.463 56.400 -0.425 0.000 1.064 94 E CB 0.310 29.873 29.700 -0.229 0.000 1.075 94 E HN 0.046 nan 8.360 nan 0.000 0.513 95 K N -0.009 120.176 120.400 -0.359 0.000 2.216 95 K HA 0.279 4.576 4.320 -0.037 0.000 0.207 95 K C 1.764 178.246 176.600 -0.196 0.000 1.041 95 K CA 0.585 56.735 56.287 -0.230 0.000 0.966 95 K CB 0.172 32.592 32.500 -0.134 0.000 0.955 95 K HN 0.016 nan 8.250 nan 0.000 0.468 96 I N 0.009 120.468 120.570 -0.185 0.000 2.406 96 I HA -0.117 4.030 4.170 -0.037 0.000 0.249 96 I C -0.222 175.909 176.117 0.024 0.000 1.122 96 I CA 0.564 61.802 61.300 -0.103 0.000 1.431 96 I CB -0.212 37.666 38.000 -0.204 0.000 1.087 96 I HN 0.379 nan 8.210 nan 0.000 0.424 97 H N 0.561 119.663 119.070 0.053 0.000 2.904 97 H HA -0.075 4.457 4.556 -0.041 0.000 0.333 97 H C -0.493 174.870 175.328 0.060 0.000 1.271 97 H CA -0.071 56.067 56.048 0.151 0.000 1.183 97 H CB -1.773 28.065 29.762 0.126 0.000 1.519 97 H HN 0.050 nan 8.280 nan 0.000 0.441 98 V N 1.275 121.226 119.914 0.062 0.000 2.508 98 V HA -0.010 4.088 4.120 -0.037 0.000 0.281 98 V C 1.174 177.131 176.094 -0.228 0.000 1.041 98 V CA -0.105 62.087 62.300 -0.181 0.000 1.016 98 V CB 1.260 32.937 31.823 -0.243 0.000 0.984 98 V HN 0.413 nan 8.190 nan 0.000 0.478 99 D N 6.635 126.894 120.400 -0.235 0.000 2.493 99 D HA 0.075 4.693 4.640 -0.037 0.000 0.240 99 D C -1.385 174.558 176.300 -0.594 0.000 1.142 99 D CA -0.830 52.924 54.000 -0.409 0.000 0.872 99 D CB 1.324 41.976 40.800 -0.247 0.000 1.173 99 D HN 0.284 nan 8.370 nan 0.000 0.467 100 P HA -0.211 nan 4.420 nan 0.000 0.217 100 P C 0.685 177.777 177.300 -0.347 0.000 1.158 100 P CA 1.307 64.127 63.100 -0.465 0.000 0.887 100 P CB 0.096 31.705 31.700 -0.152 0.000 0.792 101 D N -1.810 118.454 120.400 -0.226 0.000 2.311 101 D HA -0.158 4.460 4.640 -0.037 0.000 0.212 101 D C 1.635 177.869 176.300 -0.110 0.000 0.972 101 D CA 0.779 54.709 54.000 -0.116 0.000 0.887 101 D CB -0.423 40.319 40.800 -0.097 0.000 0.915 101 D HN 0.067 nan 8.370 nan 0.000 0.497 102 N N -0.587 117.991 118.700 -0.204 0.000 2.331 102 N HA -0.113 4.604 4.740 -0.037 0.000 0.180 102 N C 1.227 176.741 175.510 0.008 0.000 1.019 102 N CA 0.516 53.504 53.050 -0.104 0.000 0.881 102 N CB -0.155 38.281 38.487 -0.086 0.000 0.972 102 N HN 0.270 nan 8.380 nan 0.000 0.435 103 F N 1.682 121.652 119.950 0.034 0.000 2.134 103 F HA -0.042 4.469 4.527 -0.028 0.000 0.299 103 F C 2.558 178.364 175.800 0.010 0.000 1.097 103 F CA 0.637 58.649 58.000 0.020 0.000 1.264 103 F CB -0.793 38.213 39.000 0.010 0.000 1.001 103 F HN 0.020 nan 8.300 nan 0.000 0.479 104 R N 0.634 121.249 120.500 0.191 0.000 2.066 104 R HA -0.125 4.192 4.340 -0.037 0.000 0.232 104 R C 2.222 178.566 176.300 0.074 0.000 1.131 104 R CA 1.208 57.370 56.100 0.104 0.000 0.955 104 R CB -0.473 29.866 30.300 0.065 0.000 0.851 104 R HN 0.284 nan 8.270 nan 0.000 0.432 105 L N 0.566 121.798 121.223 0.015 0.000 2.012 105 L HA -0.221 4.097 4.340 -0.037 0.000 0.210 105 L C 2.482 179.399 176.870 0.079 0.000 1.073 105 L CA 0.857 55.664 54.840 -0.054 0.000 0.748 105 L CB -0.521 41.331 42.059 -0.344 0.000 0.891 105 L HN 0.287 nan 8.230 nan 0.000 0.431 106 L N 0.320 121.617 121.223 0.123 0.000 2.093 106 L HA -0.050 4.267 4.340 -0.037 0.000 0.208 106 L C 2.370 179.339 176.870 0.165 0.000 1.085 106 L CA 1.958 56.901 54.840 0.172 0.000 0.755 106 L CB -1.225 40.959 42.059 0.207 0.000 0.904 106 L HN 0.147 nan 8.230 nan 0.000 0.435 107 G N -1.070 107.813 108.800 0.138 0.000 2.440 107 G HA2 -0.260 3.677 3.960 -0.037 0.000 0.218 107 G HA3 -0.260 3.677 3.960 -0.037 0.000 0.218 107 G C 1.445 176.437 174.900 0.153 0.000 1.154 107 G CA 0.810 45.975 45.100 0.109 0.000 0.767 107 G HN 0.525 nan 8.290 nan 0.000 0.552 108 E N 0.015 120.307 120.200 0.153 0.000 2.072 108 E HA -0.041 4.286 4.350 -0.037 0.000 0.191 108 E C 2.534 179.247 176.600 0.188 0.000 0.985 108 E CA 0.570 57.077 56.400 0.178 0.000 0.801 108 E CB -0.139 29.661 29.700 0.167 0.000 0.750 108 E HN 0.481 nan 8.360 nan 0.000 0.452 109 I N 1.037 121.721 120.570 0.190 0.000 2.226 109 I HA -0.265 3.883 4.170 -0.037 0.000 0.245 109 I C 2.341 178.550 176.117 0.154 0.000 1.100 109 I CA 1.024 62.427 61.300 0.171 0.000 1.374 109 I CB -0.256 37.854 38.000 0.184 0.000 1.057 109 I HN 0.101 nan 8.210 nan 0.000 0.413 110 I N 0.366 121.053 120.570 0.195 0.000 2.179 110 I HA -0.267 3.881 4.170 -0.037 0.000 0.242 110 I C 2.553 178.816 176.117 0.242 0.000 1.088 110 I CA 1.570 63.010 61.300 0.232 0.000 1.357 110 I CB -0.730 37.470 38.000 0.333 0.000 1.051 110 I HN 0.203 nan 8.210 nan 0.000 0.409 111 T N 0.923 115.671 114.554 0.324 0.000 2.720 111 T HA -0.252 4.076 4.350 -0.037 0.000 0.268 111 T C 1.917 176.609 174.700 -0.014 0.000 1.037 111 T CA 1.498 63.785 62.100 0.312 0.000 1.144 111 T CB -0.244 68.884 68.868 0.434 0.000 0.864 111 T HN 0.312 nan 8.240 nan 0.000 0.444 112 M N 0.550 120.179 119.600 0.048 0.000 2.086 112 M HA -0.119 4.338 4.480 -0.037 0.000 0.261 112 M C 2.281 178.542 176.300 -0.066 0.000 1.067 112 M CA 1.588 56.884 55.300 -0.007 0.000 1.116 112 M CB -0.679 31.953 32.600 0.052 0.000 1.348 112 M HN 0.345 nan 8.290 nan 0.000 0.407 113 C N -0.213 119.069 119.300 -0.029 0.000 2.422 113 C HA -0.099 4.338 4.460 -0.037 0.000 0.279 113 C C 2.744 177.651 174.990 -0.139 0.000 1.305 113 C CA 0.654 59.634 59.018 -0.063 0.000 1.757 113 C CB -1.008 26.722 27.740 -0.017 0.000 1.962 113 C HN 0.465 nan 8.230 nan 0.000 0.499 114 V N 1.133 120.949 119.914 -0.164 0.000 2.427 114 V HA -0.070 4.028 4.120 -0.037 0.000 0.248 114 V C 2.599 178.486 176.094 -0.345 0.000 1.051 114 V CA 2.317 64.473 62.300 -0.239 0.000 1.048 114 V CB -1.298 30.278 31.823 -0.412 0.000 0.666 114 V HN 0.653 nan 8.190 nan 0.000 0.456 115 G N -0.295 108.224 108.800 -0.467 0.000 2.404 115 G HA2 -0.177 3.761 3.960 -0.037 0.000 0.215 115 G HA3 -0.177 3.761 3.960 -0.037 0.000 0.215 115 G C 1.708 176.518 174.900 -0.150 0.000 1.174 115 G CA 0.860 45.741 45.100 -0.365 0.000 0.780 115 G HN 0.595 nan 8.290 nan 0.000 0.537 116 A N 0.007 122.741 122.820 -0.142 0.000 2.121 116 A HA 0.100 4.397 4.320 -0.037 0.000 0.218 116 A C 2.172 179.654 177.584 -0.170 0.000 1.154 116 A CA 2.176 54.145 52.037 -0.114 0.000 0.679 116 A CB -0.221 18.721 19.000 -0.095 0.000 0.795 116 A HN 0.335 nan 8.150 nan 0.000 0.458 117 K N -0.927 119.304 120.400 -0.282 0.000 2.067 117 K HA 0.146 4.444 4.320 -0.037 0.000 0.203 117 K C 1.108 177.385 176.600 -0.538 0.000 1.048 117 K CA 1.354 57.337 56.287 -0.507 0.000 0.954 117 K CB -0.397 31.614 32.500 -0.815 0.000 0.737 117 K HN 0.371 nan 8.250 nan 0.000 0.444 118 F N -0.245 119.643 119.950 -0.104 0.000 2.530 118 F HA 0.347 4.851 4.527 -0.039 0.000 0.292 118 F C 1.202 176.993 175.800 -0.015 0.000 1.109 118 F CA 0.575 58.538 58.000 -0.060 0.000 1.450 118 F CB -0.045 38.916 39.000 -0.065 0.000 1.114 118 F HN 0.203 nan 8.300 nan 0.000 0.560 119 G N 0.454 109.342 108.800 0.147 0.000 2.712 119 G HA2 -0.159 3.778 3.960 -0.037 0.000 0.683 119 G HA3 -0.159 3.778 3.960 -0.037 0.000 0.683 119 G C -2.331 172.673 174.900 0.172 0.000 1.320 119 G CA -0.690 44.482 45.100 0.121 0.000 0.847 119 G HN -0.014 nan 8.290 nan 0.000 0.553 120 P HA 0.120 nan 4.420 nan 0.000 0.234 120 P C 1.386 178.747 177.300 0.101 0.000 1.167 120 P CA 1.572 64.751 63.100 0.132 0.000 0.763 120 P CB 0.218 31.976 31.700 0.096 0.000 0.835 121 S N -1.795 113.960 115.700 0.091 0.000 2.556 121 S HA 0.363 4.811 4.470 -0.037 0.000 0.216 121 S C 1.497 176.128 174.600 0.052 0.000 0.970 121 S CA 0.415 58.651 58.200 0.060 0.000 0.912 121 S CB 0.132 63.362 63.200 0.050 0.000 0.790 121 S HN 0.155 nan 8.310 nan 0.000 0.504 122 A N 0.432 123.302 122.820 0.082 0.000 1.964 122 A HA 0.475 4.773 4.320 -0.037 0.000 0.198 122 A C 0.294 177.923 177.584 0.076 0.000 1.599 122 A CA -0.154 51.906 52.037 0.039 0.000 0.968 122 A CB -0.125 18.891 19.000 0.028 0.000 1.029 122 A HN 0.374 nan 8.150 nan 0.000 0.508 123 F N 3.791 123.733 119.950 -0.013 0.000 2.573 123 F HA 0.344 4.847 4.527 -0.040 0.000 0.349 123 F C 0.972 176.798 175.800 0.044 0.000 1.213 123 F CA -0.306 57.688 58.000 -0.010 0.000 1.300 123 F CB -0.249 38.749 39.000 -0.003 0.000 1.661 123 F HN 0.199 nan 8.300 nan 0.000 0.616 124 T N 1.363 115.846 114.554 -0.118 0.000 2.816 124 T HA 0.287 4.614 4.350 -0.037 0.000 0.282 124 T C -1.694 172.931 174.700 -0.125 0.000 0.993 124 T CA -1.671 60.382 62.100 -0.077 0.000 0.994 124 T CB 1.199 70.041 68.868 -0.044 0.000 1.025 124 T HN 0.120 nan 8.240 nan 0.000 0.529 125 P HA -0.085 nan 4.420 nan 0.000 0.218 125 P C 1.541 178.792 177.300 -0.081 0.000 1.148 125 P CA 0.868 63.946 63.100 -0.037 0.000 0.822 125 P CB 0.083 31.774 31.700 -0.014 0.000 0.784 126 E N -0.667 119.495 120.200 -0.064 0.000 2.072 126 E HA -0.123 4.205 4.350 -0.037 0.000 0.191 126 E C 2.035 178.607 176.600 -0.047 0.000 0.985 126 E CA 1.028 57.400 56.400 -0.046 0.000 0.801 126 E CB -0.855 28.827 29.700 -0.029 0.000 0.750 126 E HN 0.239 nan 8.360 nan 0.000 0.452 127 I N 0.832 121.343 120.570 -0.098 0.000 2.163 127 I HA -0.235 3.913 4.170 -0.037 0.000 0.240 127 I C 2.580 178.640 176.117 -0.095 0.000 1.081 127 I CA 1.228 62.468 61.300 -0.101 0.000 1.353 127 I CB -1.581 36.313 38.000 -0.178 0.000 1.054 127 I HN 0.287 nan 8.210 nan 0.000 0.407 128 H N 0.859 119.594 119.070 -0.558 0.000 2.400 128 H HA -0.270 4.262 4.556 -0.040 0.000 0.295 128 H C 2.290 177.619 175.328 0.001 0.000 1.118 128 H CA 2.060 57.777 56.048 -0.551 0.000 1.256 128 H CB 0.255 29.640 29.762 -0.628 0.000 1.365 128 H HN 0.437 nan 8.280 nan 0.000 0.502 129 E N 0.078 120.271 120.200 -0.013 0.000 2.028 129 E HA -0.148 4.179 4.350 -0.037 0.000 0.191 129 E C 2.423 179.113 176.600 0.150 0.000 0.988 129 E CA 0.813 57.212 56.400 -0.001 0.000 0.799 129 E CB -0.170 29.505 29.700 -0.041 0.000 0.755 129 E HN 0.572 nan 8.360 nan 0.000 0.447 130 A N 1.762 124.694 122.820 0.186 0.000 1.902 130 A HA -0.198 4.100 4.320 -0.037 0.000 0.217 130 A C 2.053 179.880 177.584 0.406 0.000 1.181 130 A CA 1.250 53.452 52.037 0.274 0.000 0.623 130 A CB -1.326 17.795 19.000 0.203 0.000 0.818 130 A HN 0.742 nan 8.150 nan 0.000 0.443 131 W N 0.401 121.827 121.300 0.209 0.000 2.358 131 W HA -0.249 4.392 4.660 -0.032 0.000 0.303 131 W C 2.117 178.871 176.519 0.392 0.000 1.208 131 W CA 2.110 59.647 57.345 0.320 0.000 1.274 131 W CB -0.108 29.594 29.460 0.404 0.000 1.138 131 W HN 0.479 nan 8.180 nan 0.000 0.515 132 Q N 1.337 121.362 119.800 0.375 0.000 2.119 132 Q HA -0.220 4.098 4.340 -0.037 0.000 0.201 132 Q C 2.196 178.268 176.000 0.119 0.000 0.972 132 Q CA 2.215 58.133 55.803 0.192 0.000 0.847 132 Q CB -0.625 28.250 28.738 0.228 0.000 0.903 132 Q HN 0.268 nan 8.270 nan 0.000 0.433 133 K N -1.138 119.381 120.400 0.198 0.000 2.148 133 K HA -0.140 4.157 4.320 -0.037 0.000 0.204 133 K C 1.809 178.585 176.600 0.294 0.000 1.050 133 K CA 1.048 57.442 56.287 0.178 0.000 0.942 133 K CB -0.299 32.318 32.500 0.194 0.000 0.724 133 K HN 0.261 nan 8.250 nan 0.000 0.446 134 F N 1.391 121.487 119.950 0.243 0.000 2.060 134 F HA -0.190 4.318 4.527 -0.032 0.000 0.295 134 F C 1.602 177.324 175.800 -0.131 0.000 1.120 134 F CA 1.154 59.233 58.000 0.132 0.000 1.205 134 F CB -0.379 38.528 39.000 -0.156 0.000 0.986 134 F HN -0.061 nan 8.300 nan 0.000 0.470 135 L N 0.724 121.662 121.223 -0.475 0.000 2.079 135 L HA -0.153 4.164 4.340 -0.037 0.000 0.210 135 L C 2.793 179.477 176.870 -0.309 0.000 1.081 135 L CA 1.804 56.326 54.840 -0.530 0.000 0.752 135 L CB -2.451 39.367 42.059 -0.401 0.000 0.896 135 L HN 0.327 nan 8.230 nan 0.000 0.433 136 A N -0.581 122.138 122.820 -0.168 0.000 1.940 136 A HA -0.166 4.132 4.320 -0.037 0.000 0.219 136 A C 2.472 179.973 177.584 -0.139 0.000 1.176 136 A CA 1.968 53.944 52.037 -0.102 0.000 0.631 136 A CB -0.718 18.250 19.000 -0.052 0.000 0.814 136 A HN 0.244 nan 8.150 nan 0.000 0.446 137 V N -0.740 119.065 119.914 -0.182 0.000 2.323 137 V HA -0.200 3.898 4.120 -0.037 0.000 0.244 137 V C 2.545 178.458 176.094 -0.302 0.000 1.041 137 V CA 1.777 63.958 62.300 -0.197 0.000 1.025 137 V CB -0.852 30.907 31.823 -0.107 0.000 0.656 137 V HN 0.357 nan 8.190 nan 0.000 0.451 138 V N -0.030 119.600 119.914 -0.475 0.000 2.255 138 V HA -0.271 3.827 4.120 -0.037 0.000 0.247 138 V C 2.487 178.413 176.094 -0.281 0.000 1.051 138 V CA 2.240 64.239 62.300 -0.500 0.000 1.018 138 V CB -0.531 30.950 31.823 -0.570 0.000 0.641 138 V HN 0.397 nan 8.190 nan 0.000 0.445 139 V N -0.658 119.121 119.914 -0.226 0.000 2.282 139 V HA -0.317 3.780 4.120 -0.037 0.000 0.249 139 V C 2.635 178.684 176.094 -0.077 0.000 1.057 139 V CA 2.561 64.787 62.300 -0.124 0.000 1.032 139 V CB -0.787 31.035 31.823 -0.002 0.000 0.645 139 V HN 0.571 nan 8.190 nan 0.000 0.447 140 S N -0.807 114.850 115.700 -0.072 0.000 2.383 140 S HA -0.121 4.327 4.470 -0.037 0.000 0.227 140 S C 2.079 176.651 174.600 -0.048 0.000 1.026 140 S CA 1.338 59.522 58.200 -0.027 0.000 0.981 140 S CB -0.306 62.867 63.200 -0.045 0.000 0.818 140 S HN 0.647 nan 8.310 nan 0.000 0.472 141 A N 0.493 123.248 122.820 -0.108 0.000 2.066 141 A HA 0.153 4.451 4.320 -0.037 0.000 0.218 141 A C 2.002 179.565 177.584 -0.034 0.000 1.157 141 A CA 0.772 52.762 52.037 -0.079 0.000 0.670 141 A CB -0.425 18.471 19.000 -0.173 0.000 0.804 141 A HN 0.532 nan 8.150 nan 0.000 0.453 142 L N -1.034 120.095 121.223 -0.155 0.000 2.240 142 L HA 0.107 4.424 4.340 -0.037 0.000 0.211 142 L C 1.576 178.281 176.870 -0.277 0.000 1.106 142 L CA 0.417 55.009 54.840 -0.414 0.000 0.793 142 L CB -0.140 41.257 42.059 -1.103 0.000 0.927 142 L HN 0.464 nan 8.230 nan 0.000 0.446 143 G N -2.162 106.632 108.800 -0.010 0.000 2.552 143 G HA2 0.551 4.489 3.960 -0.037 0.000 0.324 143 G HA3 0.551 4.489 3.960 -0.037 0.000 0.324 143 G C -0.027 174.859 174.900 -0.022 0.000 1.217 143 G CA -0.229 44.999 45.100 0.214 0.000 0.989 143 G HN 0.015 nan 8.290 nan 0.000 0.490 144 R N -1.837 118.506 120.500 -0.262 0.000 4.352 144 R HA -0.130 4.188 4.340 -0.037 0.000 0.030 144 R C 1.847 177.866 176.300 -0.469 0.000 0.818 144 R CA 0.458 56.425 56.100 -0.222 0.000 2.622 144 R CB -1.062 29.139 30.300 -0.166 0.000 0.951 144 R HN 0.529 nan 8.270 nan 0.000 0.498 145 Q N 1.370 120.862 119.800 -0.514 0.000 2.421 145 Q HA -0.235 4.082 4.340 -0.037 0.000 0.215 145 Q C 1.650 177.480 176.000 -0.283 0.000 0.994 145 Q CA 2.418 57.963 55.803 -0.429 0.000 0.909 145 Q CB -0.541 28.010 28.738 -0.312 0.000 0.920 145 Q HN 0.610 nan 8.270 nan 0.000 0.451 146 Y N -0.781 119.491 120.300 -0.047 0.000 2.176 146 Y HA 0.156 4.697 4.550 -0.015 0.000 0.291 146 Y C 1.003 176.967 175.900 0.105 0.000 1.122 146 Y CA 0.544 58.703 58.100 0.099 0.000 1.128 146 Y CB -0.901 37.666 38.460 0.178 0.000 1.005 146 Y HN 0.200 nan 8.280 nan 0.000 0.509 147 H N 0.000 119.326 119.070 0.426 0.000 2.539 147 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 147 H CA 0.000 56.176 56.048 0.214 0.000 1.023 147 H CB 0.000 29.839 29.762 0.128 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496