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 1kl5_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYIG ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP S 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 16 G C 0.000 174.773 174.900 -0.212 0.000 0.946 16 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 17 I N 2.040 122.326 120.570 -0.473 0.000 2.252 17 I HA -0.013 4.150 4.170 -0.011 0.000 0.245 17 I C 1.317 177.401 176.117 -0.056 0.000 1.102 17 I CA 1.004 62.082 61.300 -0.371 0.000 1.385 17 I CB -0.300 37.318 38.000 -0.637 0.000 1.064 17 I HN -0.014 nan 8.210 nan 0.000 0.414 18 T N 1.810 116.255 114.554 -0.181 0.000 2.871 18 T HA 0.378 4.721 4.350 -0.011 0.000 0.296 18 T C 0.281 174.897 174.700 -0.140 0.000 0.998 18 T CA 0.819 62.816 62.100 -0.172 0.000 1.162 18 T CB 0.439 69.202 68.868 -0.174 0.000 0.947 18 T HN 0.688 nan 8.240 nan 0.000 0.536 19 G N 2.553 111.237 108.800 -0.195 0.000 2.339 19 G HA2 0.268 4.221 3.960 -0.011 0.000 0.275 19 G HA3 0.268 4.221 3.960 -0.011 0.000 0.275 19 G C -0.986 173.686 174.900 -0.381 0.000 1.323 19 G CA -0.938 43.982 45.100 -0.300 0.000 0.927 19 G HN 0.651 nan 8.290 nan 0.000 0.486 20 T N 0.837 115.101 114.554 -0.483 0.000 2.758 20 T HA 0.606 4.950 4.350 -0.011 0.000 0.285 20 T C -1.063 173.238 174.700 -0.666 0.000 0.981 20 T CA 0.177 61.986 62.100 -0.485 0.000 0.965 20 T CB 0.775 69.431 68.868 -0.354 0.000 0.927 20 T HN 0.443 nan 8.240 nan 0.000 0.448 21 W N 1.975 122.977 121.300 -0.498 0.000 2.799 21 W HA 0.670 5.324 4.660 -0.010 0.000 0.349 21 W C -1.134 175.150 176.519 -0.391 0.000 1.100 21 W CA -0.906 56.295 57.345 -0.240 0.000 1.174 21 W CB 1.319 30.805 29.460 0.043 0.000 1.427 21 W HN 0.548 nan 8.180 nan 0.000 0.547 22 Y N 1.976 122.597 120.300 0.536 0.000 2.457 22 Y HA 0.262 4.805 4.550 -0.012 0.000 0.343 22 Y C 0.340 176.423 175.900 0.305 0.000 0.994 22 Y CA -1.433 56.883 58.100 0.361 0.000 1.031 22 Y CB 1.210 39.779 38.460 0.181 0.000 1.246 22 Y HN 0.402 nan 8.280 nan 0.000 0.449 23 N N 1.326 120.179 118.700 0.255 0.000 2.448 23 N HA 0.057 4.790 4.740 -0.011 0.000 0.274 23 N C 0.846 176.378 175.510 0.036 0.000 1.239 23 N CA -0.642 52.328 53.050 -0.134 0.000 0.982 23 N CB 0.554 38.764 38.487 -0.463 0.000 1.199 23 N HN 0.722 nan 8.380 nan 0.000 0.576 24 Q N -0.301 119.496 119.800 -0.005 0.000 2.364 24 Q HA -0.053 4.280 4.340 -0.011 0.000 0.207 24 Q C 0.884 176.915 176.000 0.051 0.000 0.970 24 Q CA 1.355 57.184 55.803 0.043 0.000 0.888 24 Q CB -0.463 28.301 28.738 0.044 0.000 0.951 24 Q HN 0.716 nan 8.270 nan 0.000 0.469 25 L N -0.126 121.132 121.223 0.058 0.000 2.628 25 L HA 0.319 4.652 4.340 -0.011 0.000 0.229 25 L C 1.071 177.988 176.870 0.079 0.000 1.137 25 L CA 0.386 55.264 54.840 0.063 0.000 0.909 25 L CB 0.258 42.357 42.059 0.066 0.000 1.137 25 L HN 0.434 nan 8.230 nan 0.000 0.470 26 G N -0.959 107.903 108.800 0.103 0.000 2.175 26 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.244 26 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.244 26 G C 0.374 175.374 174.900 0.167 0.000 0.982 26 G CA 0.191 45.364 45.100 0.121 0.000 0.641 26 G HN 0.276 nan 8.290 nan 0.000 0.527 27 S N 0.567 116.365 115.700 0.163 0.000 2.585 27 S HA 0.595 5.058 4.470 -0.011 0.000 0.273 27 S C 0.480 175.144 174.600 0.107 0.000 1.339 27 S CA 0.592 58.860 58.200 0.113 0.000 1.028 27 S CB 1.213 64.495 63.200 0.136 0.000 0.906 27 S HN 0.449 nan 8.310 nan 0.000 0.528 28 T N 2.977 117.494 114.554 -0.062 0.000 2.797 28 T HA 0.480 4.824 4.350 -0.011 0.000 0.279 28 T C -1.076 173.449 174.700 -0.291 0.000 0.991 28 T CA -0.308 61.711 62.100 -0.135 0.000 0.979 28 T CB 0.539 69.362 68.868 -0.074 0.000 0.943 28 T HN 0.418 nan 8.240 nan 0.000 0.444 29 F N 4.433 124.153 119.950 -0.383 0.000 2.434 29 F HA 0.601 5.123 4.527 -0.010 0.000 0.355 29 F C -1.202 174.422 175.800 -0.293 0.000 1.115 29 F CA -1.928 55.824 58.000 -0.412 0.000 1.010 29 F CB 0.323 39.027 39.000 -0.494 0.000 1.234 29 F HN 0.445 nan 8.300 nan 0.000 0.439 30 I N 7.547 127.866 120.570 -0.420 0.000 2.307 30 I HA 0.398 4.561 4.170 -0.011 0.000 0.289 30 I C -0.714 175.034 176.117 -0.615 0.000 1.021 30 I CA -0.782 60.251 61.300 -0.444 0.000 1.224 30 I CB 1.256 39.101 38.000 -0.259 0.000 1.376 30 I HN 0.393 nan 8.210 nan 0.000 0.470 31 V N 5.563 125.043 119.914 -0.725 0.000 2.823 31 V HA 0.577 4.690 4.120 -0.011 0.000 0.312 31 V C -0.406 175.436 176.094 -0.420 0.000 1.072 31 V CA -0.066 61.809 62.300 -0.707 0.000 0.937 31 V CB 2.739 33.825 31.823 -1.228 0.000 1.013 31 V HN 0.707 nan 8.190 nan 0.000 0.430 32 T N 5.198 119.559 114.554 -0.322 0.000 2.809 32 T HA 0.693 5.036 4.350 -0.011 0.000 0.284 32 T C -0.382 174.189 174.700 -0.215 0.000 0.992 32 T CA -0.044 61.920 62.100 -0.227 0.000 0.957 32 T CB 1.371 70.147 68.868 -0.154 0.000 0.942 32 T HN 1.041 nan 8.240 nan 0.000 0.439 33 A N 2.865 125.536 122.820 -0.248 0.000 2.253 33 A HA 0.744 5.057 4.320 -0.011 0.000 0.316 33 A C 0.775 178.329 177.584 -0.049 0.000 1.327 33 A CA -0.631 51.230 52.037 -0.294 0.000 0.917 33 A CB 0.197 18.791 19.000 -0.676 0.000 1.162 33 A HN 0.927 nan 8.150 nan 0.000 0.535 34 G N 0.537 109.406 108.800 0.115 0.000 2.507 34 G HA2 0.473 4.427 3.960 -0.011 0.000 0.271 34 G HA3 0.473 4.427 3.960 -0.011 0.000 0.271 34 G C 1.047 176.052 174.900 0.175 0.000 1.189 34 G CA 0.109 45.277 45.100 0.114 0.000 0.859 34 G HN 1.263 nan 8.290 nan 0.000 0.542 35 A N 0.739 123.612 122.820 0.087 0.000 2.019 35 A HA -0.062 4.252 4.320 -0.011 0.000 0.219 35 A C 1.804 179.402 177.584 0.024 0.000 1.164 35 A CA 2.012 54.090 52.037 0.068 0.000 0.644 35 A CB -0.203 18.816 19.000 0.031 0.000 0.805 35 A HN 0.634 nan 8.150 nan 0.000 0.449 36 D N -2.350 118.058 120.400 0.013 0.000 2.328 36 D HA 0.300 4.933 4.640 -0.011 0.000 0.226 36 D C 1.095 177.340 176.300 -0.091 0.000 1.066 36 D CA 0.795 54.776 54.000 -0.032 0.000 0.861 36 D CB -0.504 40.290 40.800 -0.011 0.000 0.912 36 D HN 0.739 nan 8.370 nan 0.000 0.521 37 G N -0.703 108.010 108.800 -0.143 0.000 2.176 37 G HA2 -0.094 3.859 3.960 -0.011 0.000 0.232 37 G HA3 -0.094 3.859 3.960 -0.011 0.000 0.232 37 G C 0.404 175.306 174.900 0.004 0.000 0.986 37 G CA -0.039 44.826 45.100 -0.392 0.000 0.643 37 G HN 0.780 nan 8.290 nan 0.000 0.522 38 A N 0.161 123.063 122.820 0.136 0.000 2.340 38 A HA 0.800 5.114 4.320 -0.011 0.000 0.268 38 A C 0.209 177.918 177.584 0.209 0.000 1.100 38 A CA -0.084 52.045 52.037 0.154 0.000 0.803 38 A CB 0.575 19.622 19.000 0.078 0.000 1.043 38 A HN 0.823 nan 8.150 nan 0.000 0.488 39 L N 2.091 123.401 121.223 0.146 0.000 2.341 39 L HA 0.635 4.969 4.340 -0.011 0.000 0.278 39 L C 0.155 177.024 176.870 -0.002 0.000 1.005 39 L CA -0.447 54.415 54.840 0.038 0.000 0.818 39 L CB 2.181 44.272 42.059 0.053 0.000 1.259 39 L HN 0.936 nan 8.230 nan 0.000 0.418 40 T N -0.696 113.813 114.554 -0.074 0.000 2.896 40 T HA 0.951 5.294 4.350 -0.011 0.000 0.297 40 T C -0.209 174.409 174.700 -0.135 0.000 1.108 40 T CA -0.326 61.735 62.100 -0.064 0.000 1.004 40 T CB 2.682 71.526 68.868 -0.041 0.000 1.159 40 T HN 0.931 nan 8.240 nan 0.000 0.499 41 G N 0.320 109.056 108.800 -0.107 0.000 2.367 41 G HA2 0.494 4.448 3.960 -0.011 0.000 0.272 41 G HA3 0.494 4.448 3.960 -0.011 0.000 0.272 41 G C -1.403 173.456 174.900 -0.068 0.000 1.271 41 G CA -0.441 44.571 45.100 -0.148 0.000 0.893 41 G HN 0.953 nan 8.290 nan 0.000 0.485 42 T N -0.063 114.448 114.554 -0.072 0.000 2.893 42 T HA 0.589 4.933 4.350 -0.011 0.000 0.293 42 T C -1.747 173.014 174.700 0.101 0.000 1.027 42 T CA -0.203 61.914 62.100 0.028 0.000 0.988 42 T CB 1.951 70.812 68.868 -0.011 0.000 1.043 42 T HN 0.559 nan 8.240 nan 0.000 0.461 43 Y N 2.610 122.975 120.300 0.108 0.000 2.352 43 Y HA 0.692 5.235 4.550 -0.011 0.000 0.339 43 Y C -0.811 175.250 175.900 0.269 0.000 0.992 43 Y CA -1.028 57.190 58.100 0.196 0.000 1.100 43 Y CB 0.770 39.362 38.460 0.219 0.000 1.192 43 Y HN 0.526 nan 8.280 nan 0.000 0.458 44 I N 5.755 126.325 120.570 0.000 0.000 2.410 44 I HA 0.427 4.591 4.170 -0.011 0.000 0.286 44 I C 0.601 176.794 176.117 0.128 0.000 1.009 44 I CA -0.867 60.508 61.300 0.125 0.000 1.111 44 I CB 1.593 39.619 38.000 0.044 0.000 1.262 44 I HN 0.768 nan 8.210 nan 0.000 0.443 45 G N 3.237 112.221 108.800 0.307 0.000 2.636 45 G HA2 0.320 4.274 3.960 -0.011 0.000 0.246 45 G HA3 0.320 4.274 3.960 -0.011 0.000 0.246 45 G C 1.059 176.045 174.900 0.144 0.000 1.216 45 G CA 0.140 45.395 45.100 0.259 0.000 0.854 45 G HN 0.837 nan 8.290 nan 0.000 0.572 46 A N 0.620 123.511 122.820 0.118 0.000 1.948 46 A HA -0.164 4.149 4.320 -0.011 0.000 0.220 46 A C 2.356 179.977 177.584 0.063 0.000 1.177 46 A CA 2.056 54.144 52.037 0.085 0.000 0.636 46 A CB -0.444 18.598 19.000 0.070 0.000 0.815 46 A HN 0.709 nan 8.150 nan 0.000 0.449 47 R N -1.261 119.274 120.500 0.057 0.000 2.105 47 R HA -0.055 4.278 4.340 -0.011 0.000 0.239 47 R C 1.589 177.907 176.300 0.030 0.000 1.135 47 R CA 1.558 57.679 56.100 0.035 0.000 0.967 47 R CB -0.399 29.918 30.300 0.028 0.000 0.861 47 R HN 0.856 nan 8.270 nan 0.000 0.442 48 G N -0.175 108.651 108.800 0.044 0.000 2.179 48 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.260 48 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.260 48 G C -0.298 174.606 174.900 0.007 0.000 0.977 48 G CA 0.452 45.572 45.100 0.034 0.000 0.641 48 G HN 0.646 nan 8.290 nan 0.000 0.533 49 N N 0.015 118.705 118.700 -0.016 0.000 2.413 49 N HA 0.701 5.434 4.740 -0.011 0.000 0.266 49 N C 1.558 177.011 175.510 -0.096 0.000 1.238 49 N CA 0.574 53.589 53.050 -0.058 0.000 0.972 49 N CB 0.394 38.832 38.487 -0.082 0.000 1.210 49 N HN 0.659 nan 8.380 nan 0.000 0.547 50 A N -0.150 122.586 122.820 -0.141 0.000 1.940 50 A HA -0.196 4.118 4.320 -0.011 0.000 0.219 50 A C 1.563 178.949 177.584 -0.330 0.000 1.176 50 A CA 1.622 53.561 52.037 -0.163 0.000 0.631 50 A CB -0.964 17.969 19.000 -0.112 0.000 0.814 50 A HN 0.821 nan 8.150 nan 0.000 0.446 51 E N 0.474 120.324 120.200 -0.583 0.000 2.472 51 E HA -0.054 4.290 4.350 -0.011 0.000 0.200 51 E C 1.667 178.121 176.600 -0.243 0.000 1.046 51 E CA 0.966 56.950 56.400 -0.693 0.000 0.871 51 E CB -0.174 29.206 29.700 -0.534 0.000 0.806 51 E HN 0.732 nan 8.360 nan 0.000 0.533 52 S N -0.194 115.433 115.700 -0.122 0.000 2.572 52 S HA 0.205 4.668 4.470 -0.011 0.000 0.228 52 S C 0.501 175.172 174.600 0.118 0.000 0.963 52 S CA -0.640 57.616 58.200 0.094 0.000 0.939 52 S CB 0.196 63.470 63.200 0.123 0.000 0.804 52 S HN -0.036 nan 8.310 nan 0.000 0.480 53 R N 0.739 121.160 120.500 -0.131 0.000 2.312 53 R HA 0.611 4.945 4.340 -0.011 0.000 0.311 53 R C -1.549 174.549 176.300 -0.338 0.000 1.004 53 R CA -0.375 55.682 56.100 -0.072 0.000 0.902 53 R CB 0.754 31.036 30.300 -0.031 0.000 1.073 53 R HN 0.344 nan 8.270 nan 0.000 0.457 54 Y N -0.054 120.357 120.300 0.185 0.000 2.562 54 Y HA 0.276 4.820 4.550 -0.010 0.000 0.345 54 Y C -0.094 175.848 175.900 0.069 0.000 1.045 54 Y CA -1.080 57.094 58.100 0.123 0.000 1.028 54 Y CB 1.605 40.118 38.460 0.089 0.000 1.297 54 Y HN 0.183 nan 8.280 nan 0.000 0.463 55 V N 4.164 124.174 119.914 0.159 0.000 2.649 55 V HA 0.375 4.488 4.120 -0.011 0.000 0.292 55 V C -0.329 175.810 176.094 0.075 0.000 1.055 55 V CA -0.321 62.031 62.300 0.087 0.000 1.023 55 V CB 0.862 32.717 31.823 0.054 0.000 0.992 55 V HN 0.577 nan 8.190 nan 0.000 0.480 56 L N 2.822 124.087 121.223 0.070 0.000 2.354 56 L HA 1.014 5.347 4.340 -0.011 0.000 0.264 56 L C -0.480 176.438 176.870 0.080 0.000 1.008 56 L CA -0.221 54.677 54.840 0.097 0.000 0.819 56 L CB 2.313 44.454 42.059 0.136 0.000 1.339 56 L HN 0.556 nan 8.230 nan 0.000 0.420 57 T N 0.184 114.816 114.554 0.130 0.000 2.916 57 T HA 0.909 5.252 4.350 -0.011 0.000 0.305 57 T C -0.499 174.317 174.700 0.193 0.000 1.119 57 T CA 0.191 62.359 62.100 0.113 0.000 1.008 57 T CB 1.492 70.404 68.868 0.074 0.000 1.129 57 T HN 1.373 nan 8.240 nan 0.000 0.480 58 G N 2.557 111.465 108.800 0.180 0.000 2.570 58 G HA2 0.708 4.662 3.960 -0.011 0.000 0.310 58 G HA3 0.708 4.662 3.960 -0.011 0.000 0.310 58 G C -1.973 173.042 174.900 0.191 0.000 1.266 58 G CA -0.723 44.517 45.100 0.233 0.000 0.825 58 G HN 0.722 nan 8.290 nan 0.000 0.483 59 R N -1.211 119.420 120.500 0.218 0.000 2.707 59 R HA 0.617 4.950 4.340 -0.011 0.000 0.272 59 R C -1.681 174.783 176.300 0.273 0.000 1.011 59 R CA -0.657 55.559 56.100 0.193 0.000 0.893 59 R CB 1.507 31.867 30.300 0.101 0.000 1.233 59 R HN 0.910 nan 8.270 nan 0.000 0.464 60 Y N -2.280 118.054 120.300 0.056 0.000 2.625 60 Y HA 0.476 5.018 4.550 -0.012 0.000 0.338 60 Y C -0.837 175.087 175.900 0.040 0.000 1.123 60 Y CA -1.571 56.563 58.100 0.056 0.000 1.046 60 Y CB 1.022 39.503 38.460 0.036 0.000 1.299 60 Y HN 0.393 nan 8.280 nan 0.000 0.464 61 D N 1.345 121.727 120.400 -0.030 0.000 2.344 61 D HA 0.139 4.773 4.640 -0.011 0.000 0.253 61 D C 0.657 176.834 176.300 -0.206 0.000 1.255 61 D CA 0.452 54.384 54.000 -0.113 0.000 0.894 61 D CB 0.959 41.780 40.800 0.036 0.000 1.067 61 D HN 0.689 nan 8.370 nan 0.000 0.492 62 S N 2.263 117.711 115.700 -0.420 0.000 2.603 62 S HA 0.249 4.713 4.470 -0.011 0.000 0.220 62 S C 0.755 175.322 174.600 -0.054 0.000 0.967 62 S CA -0.174 57.847 58.200 -0.298 0.000 0.920 62 S CB 0.307 63.282 63.200 -0.377 0.000 0.773 62 S HN 0.451 nan 8.310 nan 0.000 0.529 63 A N 2.203 125.005 122.820 -0.030 0.000 3.300 63 A HA 0.610 4.923 4.320 -0.011 0.000 0.300 63 A C -2.819 174.783 177.584 0.031 0.000 1.099 63 A CA -1.199 50.844 52.037 0.011 0.000 0.846 63 A CB 0.371 19.367 19.000 -0.006 0.000 1.255 63 A HN 0.339 nan 8.150 nan 0.000 0.519 64 P HA 0.473 nan 4.420 nan 0.000 0.274 64 P C 0.357 177.694 177.300 0.062 0.000 1.256 64 P CA -0.124 63.022 63.100 0.076 0.000 0.795 64 P CB 0.749 32.521 31.700 0.120 0.000 1.038 65 A N 0.615 123.470 122.820 0.058 0.000 2.386 65 A HA 0.360 4.674 4.320 -0.011 0.000 0.248 65 A C 1.051 178.665 177.584 0.051 0.000 1.082 65 A CA 0.188 52.253 52.037 0.046 0.000 0.789 65 A CB -0.561 18.463 19.000 0.041 0.000 1.025 65 A HN 0.625 nan 8.150 nan 0.000 0.490 66 T N -1.534 113.045 114.554 0.042 0.000 3.186 66 T HA 0.139 4.483 4.350 -0.011 0.000 0.257 66 T C 0.142 174.863 174.700 0.036 0.000 1.029 66 T CA 0.474 62.599 62.100 0.042 0.000 0.916 66 T CB -0.305 68.585 68.868 0.036 0.000 1.041 66 T HN 0.702 nan 8.240 nan 0.000 0.562 67 D N 1.036 121.456 120.400 0.034 0.000 2.336 67 D HA 0.262 4.895 4.640 -0.011 0.000 0.228 67 D C 1.517 177.834 176.300 0.029 0.000 1.120 67 D CA -0.020 53.997 54.000 0.029 0.000 0.839 67 D CB -0.732 40.083 40.800 0.025 0.000 0.932 67 D HN 0.442 nan 8.370 nan 0.000 0.509 68 G N -0.558 108.262 108.800 0.034 0.000 2.137 68 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.237 68 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.237 68 G C 0.177 175.096 174.900 0.032 0.000 1.002 68 G CA 0.175 45.294 45.100 0.031 0.000 0.702 68 G HN 0.413 nan 8.290 nan 0.000 0.515 69 S N -0.231 115.493 115.700 0.040 0.000 2.632 69 S HA 0.700 5.164 4.470 -0.011 0.000 0.271 69 S C 1.105 175.740 174.600 0.058 0.000 1.260 69 S CA 0.005 58.231 58.200 0.043 0.000 1.010 69 S CB 1.584 64.812 63.200 0.046 0.000 0.965 69 S HN 1.212 nan 8.310 nan 0.000 0.534 70 G N 0.555 109.390 108.800 0.059 0.000 2.651 70 G HA2 0.406 4.360 3.960 -0.011 0.000 0.260 70 G HA3 0.406 4.360 3.960 -0.011 0.000 0.260 70 G C -0.676 174.306 174.900 0.136 0.000 1.216 70 G CA -0.401 44.749 45.100 0.082 0.000 0.913 70 G HN 0.565 nan 8.290 nan 0.000 0.535 71 T N 0.888 115.571 114.554 0.214 0.000 2.753 71 T HA 0.549 4.892 4.350 -0.011 0.000 0.297 71 T C 0.607 175.438 174.700 0.218 0.000 0.981 71 T CA -0.011 62.232 62.100 0.239 0.000 0.956 71 T CB 1.050 70.124 68.868 0.343 0.000 0.936 71 T HN 0.816 nan 8.240 nan 0.000 0.463 72 A N 3.996 126.917 122.820 0.168 0.000 2.407 72 A HA 0.690 5.004 4.320 -0.011 0.000 0.248 72 A C -0.286 177.411 177.584 0.190 0.000 1.082 72 A CA -0.282 51.846 52.037 0.151 0.000 0.785 72 A CB -0.243 18.820 19.000 0.105 0.000 1.020 72 A HN 0.808 nan 8.150 nan 0.000 0.489 73 L N -1.396 119.942 121.223 0.191 0.000 2.775 73 L HA 0.976 5.309 4.340 -0.011 0.000 0.263 73 L C -0.267 176.736 176.870 0.221 0.000 1.017 73 L CA -0.026 54.960 54.840 0.244 0.000 0.891 73 L CB 0.995 43.230 42.059 0.292 0.000 1.482 73 L HN 1.322 nan 8.230 nan 0.000 0.410 74 G N -1.139 107.822 108.800 0.269 0.000 2.698 74 G HA2 0.723 4.676 3.960 -0.011 0.000 0.293 74 G HA3 0.723 4.676 3.960 -0.011 0.000 0.293 74 G C -2.408 172.708 174.900 0.359 0.000 1.437 74 G CA -0.031 45.190 45.100 0.202 0.000 0.852 74 G HN 1.584 nan 8.290 nan 0.000 0.499 75 W N -0.658 120.706 121.300 0.106 0.000 3.005 75 W HA 0.804 5.458 4.660 -0.009 0.000 0.343 75 W C -1.146 175.463 176.519 0.150 0.000 1.243 75 W CA -1.217 56.182 57.345 0.090 0.000 1.186 75 W CB 0.979 30.459 29.460 0.034 0.000 1.453 75 W HN 0.621 nan 8.180 nan 0.000 0.575 76 T N 1.648 116.388 114.554 0.310 0.000 2.893 76 T HA 0.633 4.976 4.350 -0.011 0.000 0.293 76 T C -1.496 173.289 174.700 0.142 0.000 1.027 76 T CA -0.651 61.537 62.100 0.147 0.000 0.988 76 T CB 1.891 70.790 68.868 0.052 0.000 1.043 76 T HN 0.458 nan 8.240 nan 0.000 0.461 77 V N 1.978 121.857 119.914 -0.057 0.000 2.531 77 V HA 0.749 4.863 4.120 -0.011 0.000 0.301 77 V C -0.025 175.682 176.094 -0.646 0.000 1.034 77 V CA -1.023 61.039 62.300 -0.397 0.000 0.865 77 V CB 1.569 32.920 31.823 -0.788 0.000 0.995 77 V HN 1.113 nan 8.190 nan 0.000 0.424 78 A N 3.899 126.461 122.820 -0.431 0.000 2.289 78 A HA 0.565 4.878 4.320 -0.011 0.000 0.298 78 A C -0.547 176.826 177.584 -0.351 0.000 1.208 78 A CA -0.394 51.458 52.037 -0.308 0.000 0.845 78 A CB 0.186 19.134 19.000 -0.086 0.000 1.125 78 A HN 0.948 nan 8.150 nan 0.000 0.517 79 W N 2.691 123.942 121.300 -0.082 0.000 1.694 79 W HA 0.346 4.999 4.660 -0.012 0.000 0.425 79 W C 0.729 177.288 176.519 0.067 0.000 0.615 79 W CA -0.077 57.127 57.345 -0.234 0.000 2.237 79 W CB 0.188 29.457 29.460 -0.319 0.000 1.478 79 W HN 0.611 nan 8.180 nan 0.000 0.427 80 K N 2.742 123.371 120.400 0.382 0.000 2.471 80 K HA 0.262 4.576 4.320 -0.011 0.000 0.252 80 K C -0.507 176.293 176.600 0.333 0.000 0.938 80 K CA -0.494 55.985 56.287 0.320 0.000 0.796 80 K CB 0.922 33.517 32.500 0.159 0.000 1.161 80 K HN 0.190 nan 8.250 nan 0.000 0.425 81 N N 1.534 120.371 118.700 0.228 0.000 3.387 81 N HA 0.218 4.952 4.740 -0.011 0.000 0.322 81 N C -0.092 175.436 175.510 0.031 0.000 1.588 81 N CA -0.743 52.343 53.050 0.061 0.000 0.778 81 N CB 0.060 38.468 38.487 -0.132 0.000 1.883 81 N HN 0.380 nan 8.380 nan 0.000 0.628 82 N N -1.194 117.469 118.700 -0.061 0.000 2.550 82 N HA 0.009 4.743 4.740 -0.011 0.000 0.186 82 N C 0.146 175.489 175.510 -0.278 0.000 1.110 82 N CA 0.791 53.711 53.050 -0.216 0.000 0.912 82 N CB -0.072 38.201 38.487 -0.357 0.000 0.968 82 N HN 0.490 nan 8.380 nan 0.000 0.448 83 Y N 0.190 120.483 120.300 -0.013 0.000 2.535 83 Y HA 0.208 4.752 4.550 -0.011 0.000 0.266 83 Y C 0.987 176.902 175.900 0.025 0.000 1.088 83 Y CA -0.248 57.854 58.100 0.003 0.000 1.285 83 Y CB 0.579 39.034 38.460 -0.008 0.000 1.166 83 Y HN -0.030 nan 8.280 nan 0.000 0.525 84 R N -0.511 120.117 120.500 0.213 0.000 2.734 84 R HA 0.484 4.818 4.340 -0.011 0.000 0.271 84 R C -1.954 174.430 176.300 0.139 0.000 1.021 84 R CA -0.978 55.216 56.100 0.157 0.000 0.893 84 R CB 1.164 31.571 30.300 0.179 0.000 1.244 84 R HN -0.152 nan 8.270 nan 0.000 0.464 85 N N 0.189 118.905 118.700 0.027 0.000 2.533 85 N HA 0.347 5.080 4.740 -0.011 0.000 0.289 85 N C -0.882 174.469 175.510 -0.266 0.000 1.103 85 N CA -0.238 52.755 53.050 -0.095 0.000 0.877 85 N CB 2.233 40.595 38.487 -0.209 0.000 1.419 85 N HN 0.764 nan 8.380 nan 0.000 0.517 86 A N 2.269 125.028 122.820 -0.101 0.000 2.251 86 A HA 0.128 4.441 4.320 -0.011 0.000 0.209 86 A C 0.029 177.584 177.584 -0.049 0.000 1.187 86 A CA 0.080 52.059 52.037 -0.097 0.000 0.823 86 A CB -0.567 18.400 19.000 -0.054 0.000 0.846 86 A HN 0.790 nan 8.150 nan 0.000 0.486 87 H N 0.449 119.571 119.070 0.085 0.000 2.592 87 H HA -0.152 4.397 4.556 -0.011 0.000 0.323 87 H C 0.055 175.417 175.328 0.058 0.000 1.117 87 H CA 0.920 57.003 56.048 0.059 0.000 1.120 87 H CB -2.110 27.669 29.762 0.029 0.000 1.561 87 H HN 0.798 nan 8.280 nan 0.000 0.409 88 S N -1.821 113.988 115.700 0.182 0.000 2.588 88 S HA 0.915 5.378 4.470 -0.011 0.000 0.269 88 S C -0.686 174.054 174.600 0.234 0.000 1.157 88 S CA -0.509 57.797 58.200 0.177 0.000 0.824 88 S CB 3.009 66.289 63.200 0.134 0.000 1.126 88 S HN 0.902 nan 8.310 nan 0.000 0.464 89 A N 0.607 123.518 122.820 0.153 0.000 2.515 89 A HA 0.876 5.190 4.320 -0.011 0.000 0.298 89 A C -0.678 176.908 177.584 0.004 0.000 1.059 89 A CA -0.755 51.286 52.037 0.007 0.000 0.698 89 A CB 1.760 20.726 19.000 -0.058 0.000 1.289 89 A HN 0.843 nan 8.150 nan 0.000 0.404 90 T N 1.859 116.334 114.554 -0.132 0.000 2.841 90 T HA 0.713 5.056 4.350 -0.011 0.000 0.283 90 T C -0.178 174.291 174.700 -0.385 0.000 1.000 90 T CA -0.109 61.813 62.100 -0.297 0.000 0.977 90 T CB 1.433 69.987 68.868 -0.524 0.000 0.979 90 T HN 1.035 nan 8.240 nan 0.000 0.446 91 T N 0.184 114.516 114.554 -0.368 0.000 2.829 91 T HA 0.630 4.974 4.350 -0.011 0.000 0.280 91 T C -0.989 173.484 174.700 -0.379 0.000 0.999 91 T CA -0.884 61.059 62.100 -0.262 0.000 0.983 91 T CB 1.224 70.015 68.868 -0.128 0.000 0.968 91 T HN 0.536 nan 8.240 nan 0.000 0.446 92 W N 1.642 122.575 121.300 -0.611 0.000 2.478 92 W HA 0.588 5.241 4.660 -0.012 0.000 0.318 92 W C 0.066 176.261 176.519 -0.541 0.000 1.062 92 W CA -0.842 56.100 57.345 -0.673 0.000 1.210 92 W CB 2.186 30.799 29.460 -1.411 0.000 1.325 92 W HN 0.705 nan 8.180 nan 0.000 0.496 93 S N 1.853 117.514 115.700 -0.066 0.000 2.532 93 S HA 0.873 5.336 4.470 -0.011 0.000 0.299 93 S C -0.153 174.470 174.600 0.038 0.000 1.105 93 S CA -0.084 58.105 58.200 -0.019 0.000 1.018 93 S CB 1.360 64.552 63.200 -0.013 0.000 1.021 93 S HN 0.741 nan 8.310 nan 0.000 0.483 94 G N 2.597 111.443 108.800 0.076 0.000 2.500 94 G HA2 0.575 4.529 3.960 -0.011 0.000 0.299 94 G HA3 0.575 4.529 3.960 -0.011 0.000 0.299 94 G C -2.104 172.878 174.900 0.135 0.000 1.242 94 G CA -0.684 44.484 45.100 0.114 0.000 0.859 94 G HN 0.874 nan 8.290 nan 0.000 0.481 95 Q N -1.269 118.619 119.800 0.146 0.000 2.345 95 Q HA 0.614 4.947 4.340 -0.011 0.000 0.275 95 Q C -1.932 174.174 176.000 0.176 0.000 1.063 95 Q CA -1.050 54.847 55.803 0.157 0.000 0.819 95 Q CB 2.608 31.417 28.738 0.118 0.000 1.356 95 Q HN 0.748 nan 8.270 nan 0.000 0.418 96 Y N 1.748 122.085 120.300 0.062 0.000 2.310 96 Y HA 0.573 5.117 4.550 -0.010 0.000 0.326 96 Y C -1.390 174.560 175.900 0.084 0.000 1.151 96 Y CA -0.520 57.605 58.100 0.041 0.000 1.195 96 Y CB 1.441 39.911 38.460 0.018 0.000 1.210 96 Y HN 0.502 nan 8.280 nan 0.000 0.483 97 V N 7.126 126.712 119.914 -0.546 0.000 2.409 97 V HA 0.529 4.642 4.120 -0.011 0.000 0.290 97 V C 0.526 176.243 176.094 -0.628 0.000 1.017 97 V CA -0.390 61.663 62.300 -0.411 0.000 0.841 97 V CB 0.818 32.554 31.823 -0.143 0.000 1.003 97 V HN 1.094 nan 8.190 nan 0.000 0.426 98 G N 2.400 110.866 108.800 -0.558 0.000 2.508 98 G HA2 0.759 4.712 3.960 -0.011 0.000 0.278 98 G HA3 0.759 4.712 3.960 -0.011 0.000 0.278 98 G C 0.419 175.266 174.900 -0.087 0.000 1.389 98 G CA 0.293 45.201 45.100 -0.320 0.000 1.050 98 G HN 1.603 nan 8.290 nan 0.000 0.522 99 G N -1.846 106.961 108.800 0.011 0.000 2.416 99 G HA2 0.319 4.272 3.960 -0.011 0.000 0.203 99 G HA3 0.319 4.272 3.960 -0.011 0.000 0.203 99 G C 1.200 176.120 174.900 0.033 0.000 1.227 99 G CA 0.968 46.081 45.100 0.023 0.000 1.041 99 G HN 1.738 nan 8.290 nan 0.000 0.546 100 A N 0.302 123.138 122.820 0.027 0.000 1.852 100 A HA 0.195 4.509 4.320 -0.011 0.000 0.217 100 A C 1.456 179.062 177.584 0.036 0.000 1.215 100 A CA 2.874 54.928 52.037 0.028 0.000 0.641 100 A CB -0.772 18.243 19.000 0.024 0.000 0.838 100 A HN 1.995 nan 8.150 nan 0.000 0.450 101 E N -0.376 119.850 120.200 0.044 0.000 2.121 101 E HA 0.632 4.976 4.350 -0.011 0.000 0.255 101 E C -0.346 176.307 176.600 0.090 0.000 0.906 101 E CA -0.184 56.255 56.400 0.064 0.000 0.745 101 E CB 0.830 30.569 29.700 0.065 0.000 1.155 101 E HN 0.503 nan 8.360 nan 0.000 0.424 102 A N 4.637 127.527 122.820 0.116 0.000 2.445 102 A HA 0.515 4.828 4.320 -0.011 0.000 0.242 102 A C 0.100 177.884 177.584 0.333 0.000 1.075 102 A CA -0.310 51.830 52.037 0.171 0.000 0.777 102 A CB 0.283 19.453 19.000 0.284 0.000 1.013 102 A HN 0.859 nan 8.150 nan 0.000 0.493 103 R N 0.517 121.178 120.500 0.268 0.000 2.710 103 R HA 0.727 5.060 4.340 -0.011 0.000 0.270 103 R C -1.921 174.492 176.300 0.189 0.000 1.021 103 R CA -0.824 55.496 56.100 0.366 0.000 0.889 103 R CB 1.146 31.585 30.300 0.232 0.000 1.243 103 R HN 0.448 nan 8.270 nan 0.000 0.464 104 I N 1.461 122.139 120.570 0.180 0.000 2.389 104 I HA 0.314 4.477 4.170 -0.011 0.000 0.288 104 I C -0.830 175.449 176.117 0.269 0.000 0.999 104 I CA -0.848 60.523 61.300 0.118 0.000 1.129 104 I CB 2.037 39.972 38.000 -0.108 0.000 1.288 104 I HN 0.588 nan 8.210 nan 0.000 0.444 105 N N 4.432 123.257 118.700 0.209 0.000 2.425 105 N HA 0.535 5.268 4.740 -0.011 0.000 0.268 105 N C -0.621 175.021 175.510 0.220 0.000 0.991 105 N CA -0.481 52.690 53.050 0.203 0.000 0.931 105 N CB 1.613 40.175 38.487 0.125 0.000 1.130 105 N HN 0.643 nan 8.380 nan 0.000 0.493 106 T N -0.959 113.762 114.554 0.280 0.000 2.901 106 T HA 0.402 4.745 4.350 -0.011 0.000 0.293 106 T C -1.035 173.798 174.700 0.222 0.000 1.084 106 T CA -0.972 61.289 62.100 0.269 0.000 1.008 106 T CB 1.967 71.088 68.868 0.422 0.000 1.170 106 T HN 0.168 nan 8.240 nan 0.000 0.509 107 Q N 0.962 120.837 119.800 0.124 0.000 2.377 107 Q HA 0.462 4.796 4.340 -0.011 0.000 0.271 107 Q C -1.100 174.896 176.000 -0.007 0.000 1.077 107 Q CA -0.763 55.035 55.803 -0.009 0.000 0.820 107 Q CB 2.697 31.394 28.738 -0.067 0.000 1.347 107 Q HN 0.889 nan 8.270 nan 0.000 0.444 108 W N 1.807 122.991 121.300 -0.194 0.000 2.962 108 W HA 0.718 5.376 4.660 -0.003 0.000 0.341 108 W C -1.862 174.459 176.519 -0.329 0.000 1.155 108 W CA -1.011 56.074 57.345 -0.432 0.000 1.165 108 W CB 0.802 29.743 29.460 -0.864 0.000 1.435 108 W HN 0.395 nan 8.180 nan 0.000 0.546 109 L N 3.274 124.535 121.223 0.063 0.000 2.381 109 L HA 0.523 4.856 4.340 -0.011 0.000 0.274 109 L C -0.647 176.257 176.870 0.056 0.000 0.988 109 L CA -0.943 53.930 54.840 0.055 0.000 0.824 109 L CB 2.235 44.274 42.059 -0.033 0.000 1.263 109 L HN 0.438 nan 8.230 nan 0.000 0.410 110 L N 3.111 124.417 121.223 0.139 0.000 2.316 110 L HA 0.563 4.897 4.340 -0.011 0.000 0.280 110 L C -0.803 176.078 176.870 0.017 0.000 1.006 110 L CA 0.068 54.922 54.840 0.023 0.000 0.836 110 L CB 1.501 43.544 42.059 -0.028 0.000 1.221 110 L HN 0.566 nan 8.230 nan 0.000 0.418 111 T N 2.566 117.121 114.554 0.002 0.000 2.797 111 T HA 0.428 4.772 4.350 -0.011 0.000 0.279 111 T C -0.309 174.395 174.700 0.007 0.000 0.991 111 T CA -0.356 61.742 62.100 -0.004 0.000 0.979 111 T CB 1.620 70.482 68.868 -0.009 0.000 0.943 111 T HN 0.563 nan 8.240 nan 0.000 0.444 112 S N 1.472 117.163 115.700 -0.014 0.000 2.565 112 S HA 0.669 5.132 4.470 -0.011 0.000 0.290 112 S C 0.700 175.294 174.600 -0.010 0.000 1.150 112 S CA -0.899 57.299 58.200 -0.002 0.000 1.058 112 S CB 1.442 64.624 63.200 -0.030 0.000 1.032 112 S HN 0.892 nan 8.310 nan 0.000 0.510 113 G N 1.659 110.470 108.800 0.017 0.000 2.403 113 G HA2 0.489 4.443 3.960 -0.011 0.000 0.259 113 G HA3 0.489 4.443 3.960 -0.011 0.000 0.259 113 G C -0.009 174.864 174.900 -0.045 0.000 1.244 113 G CA -0.258 44.834 45.100 -0.013 0.000 0.849 113 G HN 0.730 nan 8.290 nan 0.000 0.532 114 T N -1.524 112.993 114.554 -0.062 0.000 2.812 114 T HA 0.732 5.075 4.350 -0.011 0.000 0.294 114 T C 0.452 175.111 174.700 -0.067 0.000 1.159 114 T CA -0.232 61.818 62.100 -0.084 0.000 1.008 114 T CB 1.368 70.157 68.868 -0.131 0.000 1.289 114 T HN 0.799 nan 8.240 nan 0.000 0.514 115 T N -1.028 113.487 114.554 -0.065 0.000 2.754 115 T HA 0.349 4.692 4.350 -0.011 0.000 0.286 115 T C 1.144 175.826 174.700 -0.030 0.000 0.997 115 T CA -0.445 61.631 62.100 -0.039 0.000 0.982 115 T CB 0.359 69.213 68.868 -0.024 0.000 1.027 115 T HN 0.719 nan 8.240 nan 0.000 0.529 116 E N 0.615 120.810 120.200 -0.007 0.000 2.097 116 E HA -0.157 4.187 4.350 -0.011 0.000 0.196 116 E C 2.385 179.009 176.600 0.041 0.000 1.000 116 E CA 1.277 57.684 56.400 0.013 0.000 0.804 116 E CB -0.445 29.265 29.700 0.017 0.000 0.740 116 E HN 0.781 nan 8.360 nan 0.000 0.454 117 A N 1.117 123.967 122.820 0.051 0.000 2.066 117 A HA -0.081 4.233 4.320 -0.011 0.000 0.218 117 A C 1.491 179.178 177.584 0.172 0.000 1.157 117 A CA 0.903 53.007 52.037 0.112 0.000 0.670 117 A CB 0.023 19.082 19.000 0.098 0.000 0.804 117 A HN 0.077 nan 8.150 nan 0.000 0.453 118 N N -0.452 118.249 118.700 0.002 0.000 2.214 118 N HA 0.272 5.005 4.740 -0.011 0.000 0.214 118 N C 1.256 176.505 175.510 -0.434 0.000 1.132 118 N CA 0.694 53.581 53.050 -0.273 0.000 0.856 118 N CB 0.285 38.616 38.487 -0.260 0.000 1.020 118 N HN 0.387 nan 8.380 nan 0.000 0.509 119 A N 0.865 123.596 122.820 -0.148 0.000 2.076 119 A HA -0.128 4.186 4.320 -0.011 0.000 0.220 119 A C 1.874 179.404 177.584 -0.090 0.000 1.160 119 A CA 0.775 52.752 52.037 -0.101 0.000 0.653 119 A CB -0.860 18.140 19.000 -0.000 0.000 0.801 119 A HN 0.646 nan 8.150 nan 0.000 0.455 120 W N 0.999 122.296 121.300 -0.005 0.000 2.465 120 W HA -0.084 4.568 4.660 -0.013 0.000 0.268 120 W C 0.751 177.266 176.519 -0.006 0.000 1.242 120 W CA 1.089 58.430 57.345 -0.007 0.000 1.248 120 W CB -0.469 28.987 29.460 -0.007 0.000 1.118 120 W HN 0.474 nan 8.180 nan 0.000 0.587 121 K N 1.543 121.498 120.400 -0.742 0.000 2.493 121 K HA 0.190 4.503 4.320 -0.011 0.000 0.207 121 K C 1.554 177.964 176.600 -0.316 0.000 1.033 121 K CA 0.661 56.617 56.287 -0.551 0.000 1.161 121 K CB 0.037 31.962 32.500 -0.958 0.000 0.873 121 K HN 0.003 nan 8.250 nan 0.000 0.491 122 S N 0.011 115.580 115.700 -0.218 0.000 2.414 122 S HA -0.032 4.432 4.470 -0.011 0.000 0.227 122 S C 0.689 175.245 174.600 -0.073 0.000 1.022 122 S CA 0.265 58.383 58.200 -0.136 0.000 0.958 122 S CB -0.151 62.991 63.200 -0.096 0.000 0.797 122 S HN 0.184 nan 8.310 nan 0.000 0.493 123 T N 2.314 116.841 114.554 -0.045 0.000 2.841 123 T HA 0.607 4.950 4.350 -0.011 0.000 0.285 123 T C -0.729 173.971 174.700 -0.000 0.000 0.991 123 T CA -0.605 61.486 62.100 -0.016 0.000 0.966 123 T CB 1.576 70.436 68.868 -0.013 0.000 0.962 123 T HN 0.187 nan 8.240 nan 0.000 0.438 124 L N 2.853 124.096 121.223 0.034 0.000 2.343 124 L HA 0.797 5.131 4.340 -0.011 0.000 0.275 124 L C -0.129 176.743 176.870 0.003 0.000 1.056 124 L CA -0.949 53.927 54.840 0.061 0.000 0.804 124 L CB 1.569 43.731 42.059 0.171 0.000 1.203 124 L HN 0.336 nan 8.230 nan 0.000 0.440 125 V N 1.561 121.355 119.914 -0.200 0.000 2.823 125 V HA 0.994 5.107 4.120 -0.011 0.000 0.312 125 V C -0.185 175.317 176.094 -0.986 0.000 1.072 125 V CA 0.135 62.147 62.300 -0.480 0.000 0.937 125 V CB 1.862 33.515 31.823 -0.284 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.621 111.407 108.800 -1.690 0.000 2.554 126 G HA2 0.674 4.628 3.960 -0.011 0.000 0.306 126 G HA3 0.674 4.628 3.960 -0.011 0.000 0.306 126 G C -1.672 172.401 174.900 -1.379 0.000 1.320 126 G CA -0.163 43.883 45.100 -1.756 0.000 0.800 126 G HN 1.590 nan 8.290 nan 0.000 0.481 127 H N -1.537 117.109 119.070 -0.706 0.000 2.894 127 H HA 0.809 5.362 4.556 -0.005 0.000 0.367 127 H C -1.954 173.487 175.328 0.189 0.000 1.144 127 H CA -0.928 54.992 56.048 -0.213 0.000 1.180 127 H CB 2.689 32.370 29.762 -0.134 0.000 1.758 127 H HN 0.335 nan 8.280 nan 0.000 0.541 128 D N 1.389 122.040 120.400 0.418 0.000 2.738 128 D HA 0.385 5.019 4.640 -0.011 0.000 0.237 128 D C -0.735 175.667 176.300 0.171 0.000 1.123 128 D CA -0.458 53.713 54.000 0.284 0.000 0.856 128 D CB 2.699 43.724 40.800 0.375 0.000 1.552 128 D HN 0.644 nan 8.370 nan 0.000 0.480 129 T N 1.878 116.444 114.554 0.021 0.000 2.792 129 T HA 0.500 4.844 4.350 -0.011 0.000 0.280 129 T C -0.538 174.145 174.700 -0.028 0.000 0.990 129 T CA -0.414 61.743 62.100 0.095 0.000 0.960 129 T CB 0.331 69.281 68.868 0.135 0.000 0.939 129 T HN 0.061 nan 8.240 nan 0.000 0.439 130 F N 2.307 122.410 119.950 0.254 0.000 2.443 130 F HA 0.651 5.171 4.527 -0.012 0.000 0.335 130 F C 1.073 177.177 175.800 0.507 0.000 1.104 130 F CA -0.708 57.499 58.000 0.345 0.000 1.013 130 F CB 1.936 41.106 39.000 0.284 0.000 1.136 130 F HN 0.529 nan 8.300 nan 0.000 0.470 131 T N -1.685 113.313 114.554 0.740 0.000 2.901 131 T HA 0.405 4.748 4.350 -0.011 0.000 0.293 131 T C 0.241 175.222 174.700 0.469 0.000 1.084 131 T CA -1.048 61.415 62.100 0.605 0.000 1.008 131 T CB 2.078 71.150 68.868 0.339 0.000 1.170 131 T HN 0.573 nan 8.240 nan 0.000 0.509 132 K N 0.045 120.509 120.400 0.106 0.000 2.459 132 K HA 0.263 4.577 4.320 -0.011 0.000 0.193 132 K C 0.005 176.684 176.600 0.132 0.000 1.030 132 K CA 0.128 56.344 56.287 -0.118 0.000 1.026 132 K CB 0.244 32.493 32.500 -0.418 0.000 0.809 132 K HN 0.365 nan 8.250 nan 0.000 0.504 133 V N 2.110 122.122 119.914 0.163 0.000 2.427 133 V HA 0.143 4.256 4.120 -0.011 0.000 0.286 133 V C -0.046 176.040 176.094 -0.012 0.000 1.034 133 V CA -0.935 61.402 62.300 0.061 0.000 0.893 133 V CB 1.471 33.314 31.823 0.035 0.000 0.982 133 V HN 0.049 nan 8.190 nan 0.000 0.452 134 K N 6.103 126.293 120.400 -0.349 0.000 2.276 134 K HA 0.433 4.747 4.320 -0.011 0.000 0.283 134 K C -2.170 174.312 176.600 -0.196 0.000 1.044 134 K CA -1.084 54.891 56.287 -0.520 0.000 0.944 134 K CB 1.021 32.954 32.500 -0.946 0.000 1.012 134 K HN 0.495 nan 8.250 nan 0.000 0.472 135 P HA 0.249 nan 4.420 nan 0.000 0.306 135 P C -1.002 176.272 177.300 -0.044 0.000 1.309 135 P CA -0.736 62.344 63.100 -0.033 0.000 0.759 135 P CB 1.243 32.953 31.700 0.016 0.000 1.314 136 S N 0.000 115.688 115.700 -0.020 0.000 2.498 136 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 136 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 136 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517