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 1xxu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLNVGATAPD FTLRDQNQQL VTLRGYRGAK NVLLVFFPLA FTGICQGELD DATA SEQUENCE QLRDHLPEFE NDDSAALAIS VGPPPTHKIW ATQSGFTFPL LSDFWPHGAV DATA SEQUENCE SQAYGVFNEQ AGIANRGTFV VDRSGIIRFA EMKQPGEVRD QRLWTDALAA DATA SEQUENCE LTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.124 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 L N 4.351 125.678 121.223 0.173 0.000 2.485 2 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 2 L C 0.334 177.314 176.870 0.182 0.000 1.207 2 L CA 0.012 54.908 54.840 0.094 0.000 0.855 2 L CB 0.288 42.301 42.059 -0.076 0.000 1.114 2 L HN 0.670 nan 8.230 nan 0.000 0.485 3 N N 1.112 119.864 118.700 0.087 0.000 2.482 3 N HA 0.257 4.997 4.740 -0.000 0.000 0.279 3 N C -0.566 174.994 175.510 0.082 0.000 1.182 3 N CA -0.597 52.499 53.050 0.076 0.000 0.969 3 N CB 1.727 40.233 38.487 0.032 0.000 1.201 3 N HN 0.163 nan 8.380 nan 0.000 0.523 4 V N 0.774 120.730 119.914 0.069 0.000 2.617 4 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 4 V C 1.474 177.600 176.094 0.054 0.000 1.040 4 V CA 1.556 63.901 62.300 0.076 0.000 1.149 4 V CB 0.244 32.099 31.823 0.054 0.000 0.914 4 V HN 1.059 nan 8.190 nan 0.000 0.487 5 G N 3.529 112.364 108.800 0.058 0.000 2.232 5 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.226 5 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.226 5 G C 0.409 175.321 174.900 0.019 0.000 0.996 5 G CA 0.131 45.253 45.100 0.036 0.000 0.626 5 G HN 1.482 nan 8.290 nan 0.000 0.509 6 A N 0.601 123.429 122.820 0.014 0.000 2.371 6 A HA 0.665 4.985 4.320 -0.000 0.000 0.257 6 A C 0.748 178.311 177.584 -0.036 0.000 1.089 6 A CA 1.029 53.053 52.037 -0.022 0.000 0.794 6 A CB 0.296 19.269 19.000 -0.044 0.000 1.029 6 A HN 0.770 nan 8.150 nan 0.000 0.488 7 T N 2.149 116.670 114.554 -0.056 0.000 2.870 7 T HA 0.420 4.770 4.350 -0.000 0.000 0.300 7 T C 0.644 175.275 174.700 -0.116 0.000 0.989 7 T CA 0.576 62.641 62.100 -0.058 0.000 1.139 7 T CB 0.612 69.447 68.868 -0.055 0.000 0.920 7 T HN 0.993 nan 8.240 nan 0.000 0.537 8 A N 6.077 128.846 122.820 -0.084 0.000 2.491 8 A HA 0.428 4.747 4.320 -0.000 0.000 0.261 8 A C -2.108 175.391 177.584 -0.142 0.000 1.101 8 A CA -1.274 50.685 52.037 -0.131 0.000 0.772 8 A CB -0.403 18.644 19.000 0.078 0.000 1.043 8 A HN 0.494 nan 8.150 nan 0.000 0.501 9 P HA 0.096 nan 4.420 nan 0.000 0.265 9 P C -0.304 177.068 177.300 0.120 0.000 1.193 9 P CA 0.109 63.121 63.100 -0.147 0.000 0.765 9 P CB 0.575 32.109 31.700 -0.278 0.000 0.823 10 D N 2.327 122.763 120.400 0.061 0.000 2.358 10 D HA 0.476 5.116 4.640 -0.000 0.000 0.244 10 D C -0.820 175.568 176.300 0.146 0.000 1.163 10 D CA 0.128 54.130 54.000 0.004 0.000 0.945 10 D CB 0.268 41.037 40.800 -0.052 0.000 1.152 10 D HN 0.252 nan 8.370 nan 0.000 0.451 11 F N -1.944 118.059 119.950 0.088 0.000 2.719 11 F HA 0.527 5.054 4.527 -0.000 0.000 0.309 11 F C -1.488 174.348 175.800 0.060 0.000 1.138 11 F CA -0.949 57.096 58.000 0.076 0.000 0.943 11 F CB 1.226 40.286 39.000 0.100 0.000 1.304 11 F HN 0.091 nan 8.300 nan 0.000 0.445 12 T N 3.667 118.414 114.554 0.323 0.000 2.906 12 T HA 0.725 5.075 4.350 -0.000 0.000 0.302 12 T C -0.863 173.998 174.700 0.269 0.000 1.002 12 T CA -0.415 61.822 62.100 0.227 0.000 0.988 12 T CB 0.835 69.766 68.868 0.105 0.000 0.972 12 T HN 0.647 nan 8.240 nan 0.000 0.447 13 L N 1.998 123.406 121.223 0.308 0.000 2.309 13 L HA 0.679 5.019 4.340 -0.000 0.000 0.261 13 L C 0.104 177.070 176.870 0.161 0.000 1.021 13 L CA -1.443 53.517 54.840 0.200 0.000 0.823 13 L CB 1.677 43.815 42.059 0.131 0.000 1.366 13 L HN 0.240 nan 8.230 nan 0.000 0.423 14 R N 1.371 121.950 120.500 0.131 0.000 2.357 14 R HA 0.234 4.574 4.340 -0.000 0.000 0.296 14 R C -0.868 175.503 176.300 0.117 0.000 1.052 14 R CA -0.617 55.550 56.100 0.112 0.000 0.988 14 R CB 1.138 31.495 30.300 0.095 0.000 1.025 14 R HN 0.634 nan 8.270 nan 0.000 0.469 15 D N 1.465 121.931 120.400 0.110 0.000 2.478 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.269 15 D C 1.104 177.473 176.300 0.114 0.000 1.232 15 D CA -0.399 53.670 54.000 0.114 0.000 1.059 15 D CB 0.449 41.309 40.800 0.100 0.000 1.104 15 D HN 0.373 nan 8.370 nan 0.000 0.566 16 Q N 0.074 119.946 119.800 0.120 0.000 2.297 16 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 16 Q C 0.029 176.072 176.000 0.073 0.000 0.981 16 Q CA 1.486 57.362 55.803 0.121 0.000 0.876 16 Q CB -0.893 27.921 28.738 0.126 0.000 0.921 16 Q HN 0.563 nan 8.270 nan 0.000 0.446 17 N N 0.802 119.537 118.700 0.058 0.000 2.279 17 N HA 0.050 4.790 4.740 -0.000 0.000 0.226 17 N C -0.631 174.903 175.510 0.040 0.000 1.126 17 N CA -0.099 52.976 53.050 0.041 0.000 0.846 17 N CB 0.627 39.135 38.487 0.034 0.000 1.050 17 N HN 0.072 nan 8.380 nan 0.000 0.502 18 Q N -0.749 119.079 119.800 0.046 0.000 2.489 18 Q HA -0.224 4.116 4.340 -0.000 0.000 0.259 18 Q C -0.796 175.234 176.000 0.049 0.000 0.934 18 Q CA 0.953 56.783 55.803 0.044 0.000 1.131 18 Q CB -1.975 26.782 28.738 0.031 0.000 1.472 18 Q HN 0.650 nan 8.270 nan 0.000 0.560 19 Q N 0.328 120.160 119.800 0.055 0.000 2.259 19 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 19 Q C 0.302 176.342 176.000 0.066 0.000 0.914 19 Q CA -0.407 55.427 55.803 0.052 0.000 0.904 19 Q CB 0.914 29.682 28.738 0.049 0.000 1.213 19 Q HN 0.230 nan 8.270 nan 0.000 0.428 20 L N 2.647 123.905 121.223 0.059 0.000 2.361 20 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 20 L C -0.566 176.347 176.870 0.071 0.000 1.113 20 L CA -0.497 54.385 54.840 0.071 0.000 0.849 20 L CB 0.539 42.630 42.059 0.054 0.000 1.155 20 L HN 0.322 nan 8.230 nan 0.000 0.452 21 V N 2.692 122.674 119.914 0.114 0.000 2.448 21 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 21 V C 0.072 176.244 176.094 0.130 0.000 1.025 21 V CA -0.472 61.906 62.300 0.129 0.000 0.859 21 V CB 1.911 33.855 31.823 0.203 0.000 0.988 21 V HN 0.730 nan 8.190 nan 0.000 0.431 22 T N 4.952 119.511 114.554 0.008 0.000 2.797 22 T HA 0.338 4.688 4.350 -0.000 0.000 0.279 22 T C 0.743 175.319 174.700 -0.207 0.000 0.991 22 T CA -0.299 61.727 62.100 -0.124 0.000 0.979 22 T CB 1.855 70.658 68.868 -0.108 0.000 0.943 22 T HN 0.530 nan 8.240 nan 0.000 0.444 23 L N 4.126 125.000 121.223 -0.582 0.000 2.046 23 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 23 L C 2.502 179.317 176.870 -0.092 0.000 1.077 23 L CA 1.771 56.360 54.840 -0.418 0.000 0.747 23 L CB -0.433 41.104 42.059 -0.871 0.000 0.896 23 L HN 0.703 nan 8.230 nan 0.000 0.432 24 R N -0.839 119.565 120.500 -0.159 0.000 2.285 24 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 24 R C 1.978 178.231 176.300 -0.078 0.000 1.068 24 R CA 1.074 57.126 56.100 -0.079 0.000 1.004 24 R CB -1.361 28.890 30.300 -0.081 0.000 0.873 24 R HN 0.339 nan 8.270 nan 0.000 0.467 25 G N 0.160 108.869 108.800 -0.152 0.000 2.470 25 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 25 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 25 G C 0.620 175.332 174.900 -0.314 0.000 1.121 25 G CA 0.422 45.365 45.100 -0.260 0.000 0.766 25 G HN 0.444 nan 8.290 nan 0.000 0.553 26 Y N 0.332 120.601 120.300 -0.052 0.000 2.523 26 Y HA 0.259 4.809 4.550 -0.000 0.000 0.279 26 Y C 1.599 177.485 175.900 -0.023 0.000 1.139 26 Y CA -0.389 57.693 58.100 -0.030 0.000 1.296 26 Y CB 0.156 38.601 38.460 -0.026 0.000 1.045 26 Y HN -0.043 nan 8.280 nan 0.000 0.538 27 R N 0.551 121.104 120.500 0.088 0.000 2.538 27 R HA 0.170 4.510 4.340 -0.000 0.000 0.282 27 R C 1.284 177.605 176.300 0.034 0.000 1.009 27 R CA 1.090 57.221 56.100 0.053 0.000 1.063 27 R CB -0.128 30.185 30.300 0.021 0.000 0.945 27 R HN 0.524 nan 8.270 nan 0.000 0.414 28 G N 1.142 109.964 108.800 0.037 0.000 2.205 28 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 28 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 28 G C 0.551 175.471 174.900 0.033 0.000 0.980 28 G CA 0.356 45.472 45.100 0.026 0.000 0.632 28 G HN 0.722 nan 8.290 nan 0.000 0.533 29 A N -0.869 121.982 122.820 0.053 0.000 1.995 29 A HA 0.696 5.016 4.320 -0.000 0.000 0.200 29 A C 0.917 178.551 177.584 0.083 0.000 1.566 29 A CA 1.654 53.727 52.037 0.061 0.000 0.895 29 A CB 0.619 19.653 19.000 0.056 0.000 1.046 29 A HN 0.414 nan 8.150 nan 0.000 0.523 30 K N 0.351 120.825 120.400 0.124 0.000 2.512 30 K HA 0.382 4.702 4.320 -0.000 0.000 0.263 30 K C -1.630 175.008 176.600 0.063 0.000 0.966 30 K CA -0.951 55.397 56.287 0.101 0.000 0.851 30 K CB 1.362 33.946 32.500 0.140 0.000 1.395 30 K HN 0.160 nan 8.250 nan 0.000 0.440 31 N N 0.905 119.620 118.700 0.025 0.000 2.529 31 N HA 0.249 4.989 4.740 -0.000 0.000 0.278 31 N C -0.879 174.594 175.510 -0.062 0.000 1.146 31 N CA -0.198 52.853 53.050 0.003 0.000 0.980 31 N CB 1.417 39.912 38.487 0.013 0.000 1.124 31 N HN 0.170 nan 8.380 nan 0.000 0.458 32 V N 2.603 122.464 119.914 -0.088 0.000 2.448 32 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 32 V C -0.079 175.931 176.094 -0.140 0.000 1.025 32 V CA -0.917 61.268 62.300 -0.192 0.000 0.859 32 V CB 1.685 33.334 31.823 -0.290 0.000 0.988 32 V HN 0.431 nan 8.190 nan 0.000 0.431 33 L N 6.650 127.748 121.223 -0.208 0.000 2.265 33 L HA 0.548 4.887 4.340 -0.000 0.000 0.288 33 L C -0.627 176.053 176.870 -0.316 0.000 1.058 33 L CA 0.314 54.985 54.840 -0.283 0.000 0.809 33 L CB 0.670 42.469 42.059 -0.434 0.000 1.179 33 L HN 0.548 nan 8.230 nan 0.000 0.429 34 L N 6.406 127.497 121.223 -0.220 0.000 2.287 34 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 34 L C -0.804 175.891 176.870 -0.292 0.000 1.022 34 L CA -0.829 53.864 54.840 -0.245 0.000 0.814 34 L CB 1.683 43.678 42.059 -0.108 0.000 1.217 34 L HN 0.310 nan 8.230 nan 0.000 0.420 35 V N 3.958 123.620 119.914 -0.419 0.000 2.304 35 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 35 V C -0.149 175.871 176.094 -0.123 0.000 1.018 35 V CA -0.405 61.695 62.300 -0.334 0.000 0.814 35 V CB 0.789 32.299 31.823 -0.521 0.000 1.021 35 V HN 0.386 nan 8.190 nan 0.000 0.440 36 F N 5.656 125.616 119.950 0.017 0.000 2.399 36 F HA 0.653 5.180 4.527 0.000 0.000 0.342 36 F C 0.169 176.113 175.800 0.240 0.000 1.106 36 F CA -0.201 57.848 58.000 0.081 0.000 1.196 36 F CB 0.907 39.940 39.000 0.055 0.000 1.163 36 F HN 0.536 nan 8.300 nan 0.000 0.547 37 F N 1.863 121.931 119.950 0.196 0.000 2.613 37 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 37 F C -2.739 173.164 175.800 0.172 0.000 1.085 37 F CA -2.651 55.451 58.000 0.170 0.000 0.945 37 F CB 0.912 40.005 39.000 0.154 0.000 1.298 37 F HN 0.123 nan 8.300 nan 0.000 0.455 38 P HA 0.076 nan 4.420 nan 0.000 0.210 38 P C -0.638 176.731 177.300 0.115 0.000 1.192 38 P CA 1.163 64.361 63.100 0.163 0.000 0.913 38 P CB 0.423 32.222 31.700 0.164 0.000 0.774 39 L N -1.860 119.489 121.223 0.209 0.000 2.464 39 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 39 L C -0.230 176.639 176.870 -0.002 0.000 0.965 39 L CA -1.481 53.423 54.840 0.106 0.000 0.833 39 L CB 1.951 44.051 42.059 0.070 0.000 1.296 39 L HN -0.089 nan 8.230 nan 0.000 0.405 40 A N 2.114 124.794 122.820 -0.233 0.000 2.448 40 A HA 0.491 4.811 4.320 -0.000 0.000 0.239 40 A C 0.282 177.221 177.584 -1.075 0.000 1.080 40 A CA 0.330 51.585 52.037 -1.303 0.000 0.779 40 A CB -0.352 17.840 19.000 -1.347 0.000 1.026 40 A HN 0.828 nan 8.150 nan 0.000 0.499 41 F N -1.424 117.769 119.950 -1.262 0.000 2.988 41 F HA -0.247 4.280 4.527 -0.000 0.000 0.287 41 F C 1.007 176.757 175.800 -0.084 0.000 0.781 41 F CA 0.762 58.517 58.000 -0.407 0.000 1.221 41 F CB -2.452 36.381 39.000 -0.278 0.000 1.392 41 F HN 0.893 nan 8.300 nan 0.000 0.425 42 T N -3.167 111.449 114.554 0.103 0.000 2.926 42 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 42 T C 1.116 175.942 174.700 0.211 0.000 1.054 42 T CA -0.318 61.874 62.100 0.154 0.000 1.015 42 T CB 1.662 70.601 68.868 0.118 0.000 1.167 42 T HN 0.070 nan 8.240 nan 0.000 0.526 43 G N 0.006 108.906 108.800 0.166 0.000 2.404 43 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 43 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 43 G C 1.314 176.308 174.900 0.157 0.000 1.174 43 G CA 0.565 45.760 45.100 0.158 0.000 0.780 43 G HN 0.769 nan 8.290 nan 0.000 0.537 44 I N 0.465 121.121 120.570 0.144 0.000 2.233 44 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 44 I C 2.819 179.034 176.117 0.163 0.000 1.093 44 I CA 0.531 61.910 61.300 0.132 0.000 1.380 44 I CB -0.487 37.584 38.000 0.118 0.000 1.067 44 I HN 0.176 nan 8.210 nan 0.000 0.413 45 C N 0.376 119.805 119.300 0.214 0.000 2.413 45 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 45 C C 2.878 178.046 174.990 0.298 0.000 1.236 45 C CA 0.614 59.786 59.018 0.257 0.000 1.735 45 C CB -1.070 26.872 27.740 0.336 0.000 2.031 45 C HN 0.526 nan 8.230 nan 0.000 0.474 46 Q N 0.547 120.589 119.800 0.404 0.000 2.030 46 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 46 Q C 2.549 178.667 176.000 0.196 0.000 0.986 46 Q CA 2.310 58.338 55.803 0.374 0.000 0.843 46 Q CB -0.969 27.987 28.738 0.364 0.000 0.904 46 Q HN 0.773 nan 8.270 nan 0.000 0.420 47 G N 0.870 109.762 108.800 0.153 0.000 2.440 47 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 47 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 47 G C 1.297 176.233 174.900 0.061 0.000 1.154 47 G CA 0.861 46.019 45.100 0.096 0.000 0.767 47 G HN 0.394 nan 8.290 nan 0.000 0.552 48 E N -0.073 120.162 120.200 0.059 0.000 2.046 48 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 48 E C 2.529 179.121 176.600 -0.012 0.000 0.982 48 E CA 0.395 56.812 56.400 0.029 0.000 0.800 48 E CB -0.176 29.577 29.700 0.089 0.000 0.756 48 E HN 0.347 nan 8.360 nan 0.000 0.449 49 L N 1.201 122.369 121.223 -0.092 0.000 2.291 49 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 49 L C 1.622 178.380 176.870 -0.186 0.000 1.120 49 L CA 0.495 55.137 54.840 -0.329 0.000 0.799 49 L CB -0.192 41.437 42.059 -0.717 0.000 0.925 49 L HN 0.065 nan 8.230 nan 0.000 0.446 50 D N -0.071 120.363 120.400 0.057 0.000 2.149 50 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 50 D C 2.251 178.618 176.300 0.112 0.000 0.972 50 D CA 0.965 55.069 54.000 0.173 0.000 0.835 50 D CB 0.028 40.910 40.800 0.137 0.000 0.966 50 D HN 0.382 nan 8.370 nan 0.000 0.476 51 Q N -0.052 119.792 119.800 0.073 0.000 2.050 51 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 51 Q C 2.153 178.275 176.000 0.204 0.000 0.980 51 Q CA 0.697 56.574 55.803 0.123 0.000 0.840 51 Q CB -0.162 28.593 28.738 0.028 0.000 0.898 51 Q HN 0.202 nan 8.270 nan 0.000 0.424 52 L N 1.277 122.547 121.223 0.078 0.000 2.046 52 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 52 L C 2.276 179.194 176.870 0.080 0.000 1.077 52 L CA 1.858 56.702 54.840 0.006 0.000 0.747 52 L CB -0.729 41.029 42.059 -0.502 0.000 0.896 52 L HN 0.099 nan 8.230 nan 0.000 0.432 53 R N -0.482 120.084 120.500 0.110 0.000 2.073 53 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 53 R C 1.805 178.199 176.300 0.157 0.000 1.134 53 R CA 1.903 58.161 56.100 0.264 0.000 0.952 53 R CB -0.400 30.123 30.300 0.372 0.000 0.850 53 R HN 0.411 nan 8.270 nan 0.000 0.433 54 D N -0.378 120.079 120.400 0.094 0.000 2.218 54 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 54 D C 0.713 176.864 176.300 -0.248 0.000 0.976 54 D CA 1.153 55.112 54.000 -0.069 0.000 0.853 54 D CB -0.059 40.674 40.800 -0.112 0.000 0.939 54 D HN 0.452 nan 8.370 nan 0.000 0.481 55 H N -0.382 118.743 119.070 0.090 0.000 2.475 55 H HA 0.132 4.688 4.556 0.000 0.000 0.276 55 H C 1.497 176.830 175.328 0.008 0.000 1.126 55 H CA -0.320 55.736 56.048 0.012 0.000 1.023 55 H CB 0.574 30.318 29.762 -0.031 0.000 1.669 55 H HN 0.011 nan 8.280 nan 0.000 0.573 56 L N 2.920 124.242 121.223 0.165 0.000 2.081 56 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 56 L C -0.644 176.272 176.870 0.076 0.000 1.080 56 L CA 1.810 56.758 54.840 0.180 0.000 0.754 56 L CB -0.828 41.340 42.059 0.182 0.000 0.893 56 L HN 0.174 nan 8.230 nan 0.000 0.433 57 P HA -0.185 nan 4.420 nan 0.000 0.219 57 P C 0.983 178.234 177.300 -0.081 0.000 1.146 57 P CA 1.483 64.573 63.100 -0.016 0.000 0.808 57 P CB -0.050 31.638 31.700 -0.019 0.000 0.779 58 E N -1.785 118.292 120.200 -0.206 0.000 2.371 58 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 58 E C 1.237 177.573 176.600 -0.440 0.000 1.012 58 E CA 0.633 56.807 56.400 -0.376 0.000 0.860 58 E CB -0.266 29.086 29.700 -0.580 0.000 0.811 58 E HN 0.288 nan 8.360 nan 0.000 0.502 59 F N 0.861 120.803 119.950 -0.013 0.000 2.622 59 F HA 0.236 4.763 4.527 -0.000 0.000 0.288 59 F C 0.842 176.606 175.800 -0.061 0.000 1.120 59 F CA 0.116 58.080 58.000 -0.059 0.000 1.423 59 F CB 0.611 39.547 39.000 -0.107 0.000 1.127 59 F HN -0.225 nan 8.300 nan 0.000 0.588 60 E N 1.499 121.778 120.200 0.132 0.000 2.149 60 E HA 0.304 4.654 4.350 -0.000 0.000 0.255 60 E C -1.018 175.620 176.600 0.064 0.000 0.888 60 E CA -0.321 56.136 56.400 0.095 0.000 0.742 60 E CB 0.642 30.412 29.700 0.116 0.000 1.164 60 E HN 0.348 nan 8.360 nan 0.000 0.422 61 N N 0.494 119.225 118.700 0.052 0.000 3.449 61 N HA 0.134 4.874 4.740 -0.000 0.000 0.312 61 N C -0.037 175.499 175.510 0.043 0.000 1.582 61 N CA -0.605 52.467 53.050 0.037 0.000 0.850 61 N CB 0.312 38.806 38.487 0.012 0.000 1.822 61 N HN -0.086 nan 8.380 nan 0.000 0.577 62 D N -0.776 119.643 120.400 0.032 0.000 2.264 62 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 62 D C -0.102 176.222 176.300 0.039 0.000 0.966 62 D CA 1.128 55.150 54.000 0.036 0.000 0.864 62 D CB -0.083 40.732 40.800 0.025 0.000 0.933 62 D HN 0.479 nan 8.370 nan 0.000 0.499 63 D N -0.545 119.873 120.400 0.031 0.000 2.423 63 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 63 D C 0.203 176.522 176.300 0.031 0.000 1.068 63 D CA 0.343 54.360 54.000 0.029 0.000 0.860 63 D CB 0.835 41.644 40.800 0.015 0.000 0.992 63 D HN -0.038 nan 8.370 nan 0.000 0.504 64 S N -0.209 115.510 115.700 0.031 0.000 2.595 64 S HA 0.789 5.259 4.470 -0.000 0.000 0.281 64 S C -0.828 173.781 174.600 0.014 0.000 1.117 64 S CA -0.872 57.340 58.200 0.018 0.000 0.873 64 S CB 2.817 66.036 63.200 0.032 0.000 1.108 64 S HN 0.185 nan 8.310 nan 0.000 0.477 65 A N 0.699 123.480 122.820 -0.066 0.000 2.498 65 A HA 0.967 5.287 4.320 -0.000 0.000 0.298 65 A C -1.052 176.420 177.584 -0.187 0.000 1.075 65 A CA -0.800 51.163 52.037 -0.124 0.000 0.714 65 A CB 1.526 20.321 19.000 -0.341 0.000 1.299 65 A HN 1.355 nan 8.150 nan 0.000 0.407 66 A N 1.128 123.849 122.820 -0.164 0.000 2.393 66 A HA 0.761 5.081 4.320 -0.000 0.000 0.306 66 A C -1.251 176.203 177.584 -0.217 0.000 1.050 66 A CA -0.365 51.510 52.037 -0.270 0.000 0.724 66 A CB 0.850 19.630 19.000 -0.367 0.000 1.248 66 A HN 0.889 nan 8.150 nan 0.000 0.424 67 L N 1.881 122.954 121.223 -0.250 0.000 2.381 67 L HA 0.730 5.070 4.340 -0.000 0.000 0.274 67 L C 0.262 177.003 176.870 -0.216 0.000 0.988 67 L CA -0.696 54.058 54.840 -0.143 0.000 0.824 67 L CB 2.027 44.035 42.059 -0.087 0.000 1.263 67 L HN 0.803 nan 8.230 nan 0.000 0.410 68 A N 4.893 127.664 122.820 -0.081 0.000 2.306 68 A HA 0.893 5.213 4.320 -0.000 0.000 0.314 68 A C -0.565 177.005 177.584 -0.024 0.000 1.164 68 A CA -0.373 51.651 52.037 -0.023 0.000 0.822 68 A CB 0.689 19.763 19.000 0.123 0.000 1.130 68 A HN 0.678 nan 8.150 nan 0.000 0.496 69 I N 1.827 122.315 120.570 -0.136 0.000 2.533 69 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 69 I C 0.049 175.842 176.117 -0.540 0.000 1.056 69 I CA -0.278 60.789 61.300 -0.389 0.000 1.057 69 I CB 2.381 39.882 38.000 -0.832 0.000 1.240 69 I HN 0.788 nan 8.210 nan 0.000 0.423 70 S N 3.685 119.057 115.700 -0.547 0.000 2.625 70 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 70 S C 0.272 174.783 174.600 -0.148 0.000 1.161 70 S CA -0.515 57.327 58.200 -0.595 0.000 0.820 70 S CB 1.713 64.103 63.200 -1.349 0.000 1.137 70 S HN 0.568 nan 8.310 nan 0.000 0.470 71 V N -0.338 119.516 119.914 -0.099 0.000 3.510 71 V HA 0.382 4.502 4.120 -0.000 0.000 0.270 71 V C 1.064 177.152 176.094 -0.009 0.000 1.201 71 V CA 0.733 62.985 62.300 -0.080 0.000 1.166 71 V CB -1.589 30.122 31.823 -0.187 0.000 0.825 71 V HN 1.008 nan 8.190 nan 0.000 0.484 72 G N 2.145 110.891 108.800 -0.090 0.000 2.527 72 G HA2 0.479 4.439 3.960 -0.000 0.000 0.248 72 G HA3 0.479 4.439 3.960 -0.000 0.000 0.248 72 G C -2.380 172.235 174.900 -0.475 0.000 1.231 72 G CA -0.851 44.069 45.100 -0.299 0.000 0.838 72 G HN 0.432 nan 8.290 nan 0.000 0.570 73 P HA 0.217 nan 4.420 nan 0.000 0.276 73 P C -2.194 174.835 177.300 -0.452 0.000 1.261 73 P CA -1.562 61.110 63.100 -0.714 0.000 0.800 73 P CB 1.737 32.703 31.700 -1.223 0.000 1.066 74 P HA -0.122 nan 4.420 nan 0.000 0.215 74 P C -1.103 176.165 177.300 -0.053 0.000 1.157 74 P CA 2.813 65.871 63.100 -0.071 0.000 0.874 74 P CB -1.846 29.838 31.700 -0.027 0.000 0.790 75 P HA -0.163 nan 4.420 nan 0.000 0.215 75 P C 1.416 178.728 177.300 0.019 0.000 1.153 75 P CA 1.908 64.987 63.100 -0.035 0.000 0.853 75 P CB -0.711 30.950 31.700 -0.064 0.000 0.788 76 T N -0.701 113.826 114.554 -0.046 0.000 2.674 76 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 76 T C 1.713 176.493 174.700 0.133 0.000 1.039 76 T CA 1.543 63.674 62.100 0.053 0.000 1.150 76 T CB -1.086 67.732 68.868 -0.083 0.000 0.864 76 T HN 0.385 nan 8.240 nan 0.000 0.427 77 H N 0.339 119.467 119.070 0.096 0.000 2.387 77 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 77 H C 2.510 177.944 175.328 0.178 0.000 1.090 77 H CA 1.092 57.254 56.048 0.189 0.000 1.332 77 H CB 0.104 29.979 29.762 0.188 0.000 1.386 77 H HN 0.228 nan 8.280 nan 0.000 0.516 78 K N 0.853 121.392 120.400 0.232 0.000 2.026 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 78 K C 1.813 178.502 176.600 0.148 0.000 1.048 78 K CA 1.338 57.713 56.287 0.146 0.000 0.929 78 K CB 0.116 32.670 32.500 0.090 0.000 0.713 78 K HN 0.144 nan 8.250 nan 0.000 0.439 79 I N 0.069 120.758 120.570 0.198 0.000 2.252 79 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 79 I C 2.178 178.478 176.117 0.305 0.000 1.102 79 I CA 0.956 62.392 61.300 0.226 0.000 1.385 79 I CB -1.482 36.676 38.000 0.264 0.000 1.064 79 I HN 0.419 nan 8.210 nan 0.000 0.414 80 W N 2.125 123.484 121.300 0.099 0.000 2.381 80 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 80 W C 2.674 179.081 176.519 -0.186 0.000 1.205 80 W CA 2.034 59.342 57.345 -0.062 0.000 1.285 80 W CB -0.447 28.807 29.460 -0.343 0.000 1.133 80 W HN 0.137 nan 8.180 nan 0.000 0.521 81 A N -0.619 122.214 122.820 0.022 0.000 1.877 81 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 81 A C 1.988 179.415 177.584 -0.260 0.000 1.186 81 A CA 2.589 54.522 52.037 -0.173 0.000 0.620 81 A CB -1.304 17.685 19.000 -0.018 0.000 0.822 81 A HN 0.250 nan 8.150 nan 0.000 0.443 82 T N 0.251 114.741 114.554 -0.106 0.000 2.708 82 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 82 T C 2.013 176.632 174.700 -0.135 0.000 1.037 82 T CA 1.769 63.813 62.100 -0.093 0.000 1.146 82 T CB -0.302 68.553 68.868 -0.021 0.000 0.865 82 T HN 0.618 nan 8.240 nan 0.000 0.435 83 Q N 0.522 120.260 119.800 -0.103 0.000 2.297 83 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 83 Q C 2.131 177.981 176.000 -0.250 0.000 0.962 83 Q CA 0.897 56.642 55.803 -0.096 0.000 0.879 83 Q CB 0.060 28.825 28.738 0.044 0.000 0.947 83 Q HN 0.360 nan 8.270 nan 0.000 0.462 84 S N -1.066 114.299 115.700 -0.558 0.000 2.524 84 S HA 0.196 4.666 4.470 -0.000 0.000 0.215 84 S C 0.905 175.047 174.600 -0.763 0.000 0.986 84 S CA 0.449 58.112 58.200 -0.895 0.000 0.911 84 S CB 1.075 63.074 63.200 -2.002 0.000 0.805 84 S HN 0.568 nan 8.310 nan 0.000 0.501 85 G N 1.919 110.407 108.800 -0.520 0.000 2.204 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 85 G C -0.403 174.441 174.900 -0.093 0.000 1.062 85 G CA -0.506 44.451 45.100 -0.239 0.000 0.798 85 G HN 0.308 nan 8.290 nan 0.000 0.496 86 F N 0.759 120.511 119.950 -0.330 0.000 2.415 86 F HA 0.617 5.144 4.527 -0.000 0.000 0.348 86 F C 1.408 176.898 175.800 -0.516 0.000 1.119 86 F CA -0.854 56.803 58.000 -0.571 0.000 1.069 86 F CB 1.756 40.187 39.000 -0.949 0.000 1.124 86 F HN 0.163 nan 8.300 nan 0.000 0.472 87 T N -1.218 113.194 114.554 -0.235 0.000 3.040 87 T HA 0.240 4.590 4.350 -0.000 0.000 0.266 87 T C 0.148 174.794 174.700 -0.090 0.000 1.005 87 T CA -0.134 61.894 62.100 -0.120 0.000 0.906 87 T CB -0.738 68.131 68.868 0.002 0.000 1.082 87 T HN 0.181 nan 8.240 nan 0.000 0.531 88 F N 1.076 121.030 119.950 0.007 0.000 2.370 88 F HA 0.789 5.316 4.527 0.000 0.000 0.319 88 F C -3.025 172.758 175.800 -0.028 0.000 1.129 88 F CA -3.713 54.273 58.000 -0.023 0.000 1.109 88 F CB -0.695 38.258 39.000 -0.079 0.000 1.262 88 F HN -0.274 nan 8.300 nan 0.000 0.534 89 P HA 0.229 nan 4.420 nan 0.000 0.271 89 P C -1.095 176.283 177.300 0.130 0.000 1.220 89 P CA 0.048 63.222 63.100 0.124 0.000 0.768 89 P CB 0.789 32.573 31.700 0.140 0.000 0.848 90 L N 4.513 125.761 121.223 0.042 0.000 2.298 90 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 90 L C -0.198 176.690 176.870 0.029 0.000 1.013 90 L CA 0.026 54.861 54.840 -0.010 0.000 0.824 90 L CB 0.807 42.791 42.059 -0.126 0.000 1.221 90 L HN 0.204 nan 8.230 nan 0.000 0.418 91 L N 1.834 123.059 121.223 0.004 0.000 2.325 91 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 91 L C 0.259 177.190 176.870 0.103 0.000 1.054 91 L CA -0.502 54.365 54.840 0.045 0.000 0.804 91 L CB 1.486 43.520 42.059 -0.041 0.000 1.200 91 L HN 0.502 nan 8.230 nan 0.000 0.436 92 S N 0.997 116.788 115.700 0.152 0.000 2.399 92 S HA 0.080 4.550 4.470 -0.000 0.000 0.301 92 S C -0.121 174.540 174.600 0.102 0.000 1.093 92 S CA -0.386 57.909 58.200 0.158 0.000 1.077 92 S CB 0.422 63.691 63.200 0.115 0.000 0.980 92 S HN 0.510 nan 8.310 nan 0.000 0.494 93 D N 2.454 122.882 120.400 0.046 0.000 2.943 93 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 93 D C 0.295 176.608 176.300 0.022 0.000 1.231 93 D CA -0.402 53.595 54.000 -0.004 0.000 0.979 93 D CB -0.353 40.411 40.800 -0.060 0.000 1.053 93 D HN 0.486 nan 8.370 nan 0.000 0.504 94 F N 0.406 120.330 119.950 -0.045 0.000 2.343 94 F HA 0.299 4.826 4.527 0.000 0.000 0.286 94 F C 0.006 175.927 175.800 0.202 0.000 1.057 94 F CA 0.107 58.094 58.000 -0.022 0.000 1.365 94 F CB 0.463 39.455 39.000 -0.013 0.000 1.114 94 F HN 0.141 nan 8.300 nan 0.000 0.545 95 W N 3.373 124.542 121.300 -0.218 0.000 2.957 95 W HA 0.295 4.955 4.660 -0.000 0.000 0.327 95 W C -2.704 173.771 176.519 -0.073 0.000 1.039 95 W CA -1.893 55.294 57.345 -0.263 0.000 1.257 95 W CB 0.600 29.890 29.460 -0.284 0.000 1.238 95 W HN -0.171 nan 8.180 nan 0.000 0.406 96 P HA -0.059 nan 4.420 nan 0.000 0.265 96 P C -0.307 176.866 177.300 -0.210 0.000 1.187 96 P CA 0.607 63.386 63.100 -0.534 0.000 0.766 96 P CB 0.343 31.795 31.700 -0.413 0.000 0.820 97 H N 2.412 121.336 119.070 -0.244 0.000 3.026 97 H HA 0.194 4.750 4.556 0.000 0.000 0.289 97 H C 1.469 176.624 175.328 -0.287 0.000 1.022 97 H CA 1.229 57.198 56.048 -0.131 0.000 1.477 97 H CB -0.361 29.406 29.762 0.009 0.000 1.510 97 H HN 0.812 nan 8.280 nan 0.000 0.535 98 G N 3.655 112.347 108.800 -0.181 0.000 2.179 98 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 98 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 98 G C 1.336 175.900 174.900 -0.561 0.000 1.010 98 G CA 0.722 45.508 45.100 -0.523 0.000 0.736 98 G HN 0.872 nan 8.290 nan 0.000 0.513 99 A N -0.771 121.867 122.820 -0.303 0.000 1.883 99 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 99 A C 2.600 180.118 177.584 -0.111 0.000 1.186 99 A CA 2.723 54.635 52.037 -0.209 0.000 0.624 99 A CB -0.485 18.431 19.000 -0.141 0.000 0.822 99 A HN 1.117 nan 8.150 nan 0.000 0.444 100 V N -0.246 119.641 119.914 -0.046 0.000 2.453 100 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 100 V C 2.728 178.910 176.094 0.147 0.000 1.048 100 V CA 2.134 64.487 62.300 0.087 0.000 1.049 100 V CB -0.773 31.032 31.823 -0.030 0.000 0.672 100 V HN 0.550 nan 8.190 nan 0.000 0.457 101 S N -0.414 115.311 115.700 0.041 0.000 2.383 101 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 101 S C 2.004 176.575 174.600 -0.047 0.000 1.030 101 S CA 1.623 59.784 58.200 -0.064 0.000 1.002 101 S CB -0.289 62.949 63.200 0.063 0.000 0.829 101 S HN 0.662 nan 8.310 nan 0.000 0.467 102 Q N 0.724 120.461 119.800 -0.105 0.000 2.079 102 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 102 Q C 2.536 178.530 176.000 -0.010 0.000 0.974 102 Q CA 1.286 57.064 55.803 -0.041 0.000 0.840 102 Q CB -0.378 28.278 28.738 -0.137 0.000 0.898 102 Q HN 0.592 nan 8.270 nan 0.000 0.430 103 A N 0.021 122.840 122.820 -0.002 0.000 1.940 103 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 103 A C 1.452 178.966 177.584 -0.117 0.000 1.176 103 A CA 1.298 53.317 52.037 -0.031 0.000 0.631 103 A CB -0.734 18.284 19.000 0.030 0.000 0.814 103 A HN 0.458 nan 8.150 nan 0.000 0.446 104 Y N -0.839 119.365 120.300 -0.159 0.000 2.490 104 Y HA 0.303 4.853 4.550 0.000 0.000 0.281 104 Y C 1.784 177.627 175.900 -0.096 0.000 1.174 104 Y CA 0.456 58.406 58.100 -0.249 0.000 1.295 104 Y CB 0.081 38.255 38.460 -0.478 0.000 1.062 104 Y HN 0.474 nan 8.280 nan 0.000 0.522 105 G N 0.681 109.506 108.800 0.041 0.000 2.176 105 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 105 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 105 G C 0.344 175.285 174.900 0.068 0.000 1.024 105 G CA 0.549 45.685 45.100 0.060 0.000 0.755 105 G HN 0.612 nan 8.290 nan 0.000 0.507 106 V N -3.484 116.441 119.914 0.018 0.000 2.915 106 V HA 0.746 4.866 4.120 -0.000 0.000 0.364 106 V C 0.073 176.205 176.094 0.062 0.000 1.354 106 V CA -0.891 61.393 62.300 -0.026 0.000 1.213 106 V CB -0.146 31.555 31.823 -0.204 0.000 1.268 106 V HN 0.602 nan 8.190 nan 0.000 0.557 107 F N 2.308 122.222 119.950 -0.060 0.000 2.436 107 F HA 0.531 5.058 4.527 -0.000 0.000 0.340 107 F C 0.260 176.059 175.800 -0.002 0.000 1.113 107 F CA -1.390 56.598 58.000 -0.020 0.000 1.022 107 F CB 1.533 40.530 39.000 -0.005 0.000 1.128 107 F HN 0.262 nan 8.300 nan 0.000 0.466 108 N N 4.422 122.778 118.700 -0.574 0.000 2.521 108 N HA 0.045 4.785 4.740 -0.000 0.000 0.236 108 N C 0.786 175.812 175.510 -0.807 0.000 1.067 108 N CA -0.062 52.701 53.050 -0.478 0.000 0.939 108 N CB 0.579 38.892 38.487 -0.291 0.000 1.201 108 N HN 0.775 nan 8.380 nan 0.000 0.511 109 E N 2.242 122.141 120.200 -0.503 0.000 2.268 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 109 E C 1.662 178.128 176.600 -0.223 0.000 0.995 109 E CA 1.240 57.441 56.400 -0.332 0.000 0.836 109 E CB 0.176 29.853 29.700 -0.038 0.000 0.763 109 E HN 0.759 nan 8.360 nan 0.000 0.491 110 Q N -0.903 118.779 119.800 -0.197 0.000 2.096 110 Q HA -0.004 4.336 4.340 -0.000 0.000 0.197 110 Q C 1.737 177.660 176.000 -0.127 0.000 0.964 110 Q CA 1.241 56.970 55.803 -0.123 0.000 0.838 110 Q CB -0.085 28.601 28.738 -0.087 0.000 0.906 110 Q HN 0.295 nan 8.270 nan 0.000 0.444 111 A N -0.447 122.270 122.820 -0.171 0.000 2.147 111 A HA 0.353 4.673 4.320 -0.000 0.000 0.211 111 A C 1.435 178.951 177.584 -0.115 0.000 1.160 111 A CA 0.726 52.692 52.037 -0.117 0.000 0.781 111 A CB -0.044 18.903 19.000 -0.089 0.000 0.842 111 A HN 0.630 nan 8.150 nan 0.000 0.475 112 G N -0.200 108.447 108.800 -0.256 0.000 2.149 112 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 112 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 112 G C 0.098 175.106 174.900 0.179 0.000 1.018 112 G CA 0.473 45.513 45.100 -0.101 0.000 0.728 112 G HN 1.449 nan 8.290 nan 0.000 0.508 113 I N -3.479 117.010 120.570 -0.136 0.000 3.074 113 I HA 0.916 5.086 4.170 -0.000 0.000 0.310 113 I C 0.200 176.346 176.117 0.048 0.000 1.153 113 I CA -1.293 60.070 61.300 0.105 0.000 0.993 113 I CB 1.973 40.012 38.000 0.066 0.000 1.237 113 I HN 0.473 nan 8.210 nan 0.000 0.443 114 A N 2.832 125.789 122.820 0.228 0.000 2.322 114 A HA 0.518 4.838 4.320 -0.000 0.000 0.269 114 A C -0.230 177.428 177.584 0.122 0.000 1.094 114 A CA -0.628 51.547 52.037 0.230 0.000 0.807 114 A CB 0.168 19.341 19.000 0.288 0.000 1.047 114 A HN 0.819 nan 8.150 nan 0.000 0.487 115 N N 0.208 118.958 118.700 0.083 0.000 2.413 115 N HA 0.205 4.945 4.740 -0.000 0.000 0.266 115 N C -0.330 175.256 175.510 0.127 0.000 1.238 115 N CA -0.248 52.845 53.050 0.072 0.000 0.972 115 N CB 0.473 38.977 38.487 0.027 0.000 1.210 115 N HN 0.538 nan 8.380 nan 0.000 0.547 116 R N 0.327 120.904 120.500 0.128 0.000 3.268 116 R HA 0.230 4.570 4.340 -0.000 0.000 0.217 116 R C 0.400 176.776 176.300 0.126 0.000 1.568 116 R CA -0.262 55.942 56.100 0.172 0.000 1.322 116 R CB -0.458 29.942 30.300 0.168 0.000 1.280 116 R HN 0.439 nan 8.270 nan 0.000 0.667 117 G N 0.482 109.355 108.800 0.121 0.000 2.389 117 G HA2 0.433 4.393 3.960 -0.000 0.000 0.328 117 G HA3 0.433 4.393 3.960 -0.000 0.000 0.328 117 G C -0.597 174.307 174.900 0.006 0.000 1.133 117 G CA -0.219 44.863 45.100 -0.030 0.000 0.891 117 G HN 0.206 nan 8.290 nan 0.000 0.485 118 T N 0.549 114.950 114.554 -0.255 0.000 2.912 118 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 118 T C -1.319 173.159 174.700 -0.371 0.000 1.052 118 T CA -0.151 61.846 62.100 -0.172 0.000 0.996 118 T CB 1.268 70.129 68.868 -0.013 0.000 1.070 118 T HN 0.324 nan 8.240 nan 0.000 0.465 119 F N 0.649 120.688 119.950 0.149 0.000 2.599 119 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 119 F C -0.532 175.355 175.800 0.145 0.000 1.076 119 F CA -1.088 57.050 58.000 0.230 0.000 0.937 119 F CB 1.905 41.061 39.000 0.261 0.000 1.282 119 F HN 0.210 nan 8.300 nan 0.000 0.460 120 V N 3.028 123.194 119.914 0.420 0.000 2.487 120 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 120 V C -0.802 175.423 176.094 0.219 0.000 1.028 120 V CA -0.831 61.589 62.300 0.199 0.000 0.860 120 V CB 1.833 33.721 31.823 0.109 0.000 0.991 120 V HN 0.521 nan 8.190 nan 0.000 0.427 121 V N 4.780 124.777 119.914 0.138 0.000 2.398 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 121 V C -0.029 176.108 176.094 0.072 0.000 1.026 121 V CA -0.690 61.680 62.300 0.117 0.000 0.868 121 V CB 1.709 33.597 31.823 0.108 0.000 0.982 121 V HN 1.070 nan 8.190 nan 0.000 0.443 122 D N 4.642 125.086 120.400 0.075 0.000 2.447 122 D HA 0.162 4.802 4.640 -0.000 0.000 0.265 122 D C 0.972 177.302 176.300 0.050 0.000 1.250 122 D CA -0.626 53.408 54.000 0.057 0.000 1.046 122 D CB 0.684 41.519 40.800 0.058 0.000 1.095 122 D HN 0.298 nan 8.370 nan 0.000 0.555 123 R N -0.778 119.750 120.500 0.046 0.000 2.328 123 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 123 R C 1.194 177.518 176.300 0.039 0.000 1.056 123 R CA 0.599 56.727 56.100 0.047 0.000 1.016 123 R CB -0.161 30.164 30.300 0.042 0.000 0.872 123 R HN 0.316 nan 8.270 nan 0.000 0.471 124 S N -0.889 114.831 115.700 0.035 0.000 2.535 124 S HA 0.149 4.619 4.470 -0.000 0.000 0.214 124 S C 1.098 175.712 174.600 0.023 0.000 0.980 124 S CA 0.533 58.748 58.200 0.026 0.000 0.907 124 S CB 1.275 64.489 63.200 0.023 0.000 0.790 124 S HN 0.619 nan 8.310 nan 0.000 0.510 125 G N 1.609 110.428 108.800 0.032 0.000 2.141 125 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 125 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 125 G C -0.104 174.813 174.900 0.029 0.000 0.984 125 G CA -0.369 44.748 45.100 0.029 0.000 0.660 125 G HN 0.389 nan 8.290 nan 0.000 0.525 126 I N 1.213 121.806 120.570 0.039 0.000 2.437 126 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 126 I C 1.155 177.317 176.117 0.077 0.000 0.984 126 I CA -1.567 59.758 61.300 0.042 0.000 1.214 126 I CB 1.326 39.349 38.000 0.039 0.000 1.365 126 I HN -0.006 nan 8.210 nan 0.000 0.469 127 I N 6.198 126.819 120.570 0.084 0.000 2.533 127 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 127 I C 1.249 177.460 176.117 0.157 0.000 1.109 127 I CA 0.033 61.426 61.300 0.155 0.000 1.412 127 I CB 0.534 38.631 38.000 0.161 0.000 1.396 127 I HN 0.491 nan 8.210 nan 0.000 0.543 128 R N 5.281 125.903 120.500 0.202 0.000 2.394 128 R HA 0.283 4.623 4.340 -0.000 0.000 0.220 128 R C -0.503 175.960 176.300 0.273 0.000 0.887 128 R CA 0.120 56.334 56.100 0.189 0.000 1.034 128 R CB 0.647 31.042 30.300 0.158 0.000 1.179 128 R HN 0.545 nan 8.270 nan 0.000 0.561 129 F N 0.267 120.293 119.950 0.127 0.000 2.608 129 F HA 0.648 5.175 4.527 0.000 0.000 0.309 129 F C -1.869 174.005 175.800 0.123 0.000 1.103 129 F CA -0.945 57.119 58.000 0.106 0.000 0.954 129 F CB 1.970 41.022 39.000 0.086 0.000 1.267 129 F HN -0.064 nan 8.300 nan 0.000 0.444 130 A N 4.778 127.172 122.820 -0.710 0.000 2.488 130 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 130 A C -1.605 175.519 177.584 -0.767 0.000 1.045 130 A CA -0.378 51.316 52.037 -0.573 0.000 0.703 130 A CB 1.525 20.430 19.000 -0.159 0.000 1.271 130 A HN 0.925 nan 8.150 nan 0.000 0.400 131 E N 1.371 121.203 120.200 -0.612 0.000 2.390 131 E HA 0.758 5.108 4.350 -0.000 0.000 0.277 131 E C -1.381 175.081 176.600 -0.230 0.000 0.939 131 E CA -0.909 55.282 56.400 -0.347 0.000 0.769 131 E CB 1.928 31.530 29.700 -0.164 0.000 1.251 131 E HN 0.712 nan 8.360 nan 0.000 0.450 132 M N 3.102 122.629 119.600 -0.121 0.000 2.302 132 M HA 0.273 4.753 4.480 -0.000 0.000 0.207 132 M C -1.350 174.939 176.300 -0.019 0.000 1.016 132 M CA -0.455 54.806 55.300 -0.065 0.000 0.941 132 M CB 0.942 33.494 32.600 -0.080 0.000 2.701 132 M HN 0.640 nan 8.290 nan 0.000 0.377 133 K N 1.778 122.187 120.400 0.016 0.000 2.234 133 K HA 0.145 4.465 4.320 -0.000 0.000 0.251 133 K C -0.136 176.477 176.600 0.022 0.000 1.011 133 K CA 0.246 56.546 56.287 0.022 0.000 0.889 133 K CB 0.689 33.214 32.500 0.041 0.000 1.011 133 K HN 0.673 nan 8.250 nan 0.000 0.505 134 Q N 1.756 121.567 119.800 0.018 0.000 2.193 134 Q HA 0.429 4.769 4.340 -0.000 0.000 0.246 134 Q C -2.340 173.675 176.000 0.026 0.000 0.959 134 Q CA -2.266 53.547 55.803 0.017 0.000 0.904 134 Q CB 0.714 29.458 28.738 0.010 0.000 1.238 134 Q HN 0.401 nan 8.270 nan 0.000 0.469 135 P HA -0.122 nan 4.420 nan 0.000 0.267 135 P C 0.494 177.812 177.300 0.029 0.000 1.195 135 P CA 1.350 64.469 63.100 0.031 0.000 0.773 135 P CB 0.125 31.840 31.700 0.025 0.000 0.837 136 G N 1.088 109.909 108.800 0.036 0.000 2.168 136 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 136 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 136 G C -0.214 174.702 174.900 0.027 0.000 0.997 136 G CA 0.211 45.330 45.100 0.032 0.000 0.708 136 G HN 0.675 nan 8.290 nan 0.000 0.520 137 E N -0.456 119.762 120.200 0.029 0.000 2.302 137 E HA 0.422 4.772 4.350 -0.000 0.000 0.263 137 E C 0.311 176.925 176.600 0.024 0.000 0.897 137 E CA -0.749 55.664 56.400 0.020 0.000 0.809 137 E CB 2.394 32.103 29.700 0.015 0.000 1.270 137 E HN 0.608 nan 8.360 nan 0.000 0.410 138 V N 0.994 120.916 119.914 0.012 0.000 2.715 138 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 138 V C 0.518 176.591 176.094 -0.035 0.000 1.054 138 V CA -0.655 61.646 62.300 0.002 0.000 1.077 138 V CB 0.621 32.436 31.823 -0.014 0.000 0.972 138 V HN 0.597 nan 8.190 nan 0.000 0.484 139 R N 1.742 122.220 120.500 -0.037 0.000 2.738 139 R HA 0.210 4.550 4.340 -0.000 0.000 0.268 139 R C -0.220 175.877 176.300 -0.340 0.000 1.062 139 R CA -0.266 55.773 56.100 -0.102 0.000 1.158 139 R CB 0.277 30.618 30.300 0.069 0.000 1.046 139 R HN 0.932 nan 8.270 nan 0.000 0.493 140 D N 1.254 121.410 120.400 -0.406 0.000 2.347 140 D HA 0.002 4.642 4.640 -0.000 0.000 0.235 140 D C 0.611 176.359 176.300 -0.919 0.000 1.149 140 D CA -0.262 53.457 54.000 -0.470 0.000 0.850 140 D CB 1.348 42.002 40.800 -0.243 0.000 1.061 140 D HN 0.468 nan 8.370 nan 0.000 0.487 141 Q N 3.464 122.740 119.800 -0.874 0.000 2.311 141 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 141 Q C 1.332 177.129 176.000 -0.337 0.000 0.954 141 Q CA 0.960 56.229 55.803 -0.890 0.000 0.885 141 Q CB 0.072 28.538 28.738 -0.454 0.000 0.963 141 Q HN 0.347 nan 8.270 nan 0.000 0.471 142 R N 0.281 120.594 120.500 -0.311 0.000 2.152 142 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 142 R C 2.176 178.399 176.300 -0.128 0.000 1.117 142 R CA 1.196 57.177 56.100 -0.198 0.000 0.981 142 R CB -0.325 29.870 30.300 -0.174 0.000 0.870 142 R HN 0.309 nan 8.270 nan 0.000 0.451 143 L N -0.362 120.763 121.223 -0.164 0.000 2.072 143 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 143 L C 1.944 178.787 176.870 -0.045 0.000 1.079 143 L CA 1.160 55.959 54.840 -0.069 0.000 0.752 143 L CB -0.271 41.786 42.059 -0.003 0.000 0.906 143 L HN 0.323 nan 8.230 nan 0.000 0.436 144 W N 0.359 121.541 121.300 -0.196 0.000 2.338 144 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 144 W C 2.836 179.330 176.519 -0.042 0.000 1.212 144 W CA 1.723 58.928 57.345 -0.234 0.000 1.264 144 W CB -1.814 27.572 29.460 -0.123 0.000 1.142 144 W HN 0.334 nan 8.180 nan 0.000 0.512 145 T N -2.142 112.573 114.554 0.268 0.000 2.777 145 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 145 T C 1.430 176.119 174.700 -0.018 0.000 1.040 145 T CA 1.671 63.800 62.100 0.049 0.000 1.141 145 T CB -0.647 68.127 68.868 -0.157 0.000 0.868 145 T HN -0.024 nan 8.240 nan 0.000 0.444 146 D N 1.933 122.315 120.400 -0.030 0.000 2.117 146 D HA 0.045 4.685 4.640 -0.000 0.000 0.197 146 D C 2.346 178.628 176.300 -0.030 0.000 0.987 146 D CA 1.274 55.254 54.000 -0.032 0.000 0.829 146 D CB -0.570 40.215 40.800 -0.025 0.000 0.961 146 D HN 0.489 nan 8.370 nan 0.000 0.460 147 A N -0.055 122.720 122.820 -0.076 0.000 1.933 147 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 147 A C 2.365 179.922 177.584 -0.045 0.000 1.175 147 A CA 1.038 53.015 52.037 -0.099 0.000 0.628 147 A CB -0.741 18.017 19.000 -0.403 0.000 0.814 147 A HN 0.358 nan 8.150 nan 0.000 0.444 148 L N -1.063 120.138 121.223 -0.036 0.000 2.109 148 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 148 L C 3.042 179.909 176.870 -0.005 0.000 1.086 148 L CA 0.806 55.644 54.840 -0.005 0.000 0.760 148 L CB -0.457 41.620 42.059 0.029 0.000 0.910 148 L HN 0.425 nan 8.230 nan 0.000 0.437 149 A N 0.191 123.001 122.820 -0.016 0.000 1.933 149 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 149 A C 2.483 180.065 177.584 -0.003 0.000 1.175 149 A CA 1.565 53.591 52.037 -0.017 0.000 0.628 149 A CB -0.604 18.379 19.000 -0.028 0.000 0.814 149 A HN 0.376 nan 8.150 nan 0.000 0.444 150 A N -0.702 122.121 122.820 0.005 0.000 2.067 150 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 150 A C 1.832 179.431 177.584 0.023 0.000 1.158 150 A CA 1.158 53.205 52.037 0.017 0.000 0.661 150 A CB -0.416 18.602 19.000 0.030 0.000 0.801 150 A HN 0.464 nan 8.150 nan 0.000 0.452 151 L N -1.166 120.071 121.223 0.023 0.000 2.607 151 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 151 L C 1.773 178.656 176.870 0.021 0.000 1.123 151 L CA 0.541 55.398 54.840 0.028 0.000 0.890 151 L CB 0.139 42.219 42.059 0.034 0.000 1.103 151 L HN 0.300 nan 8.230 nan 0.000 0.468 152 T N -0.974 113.588 114.554 0.014 0.000 3.114 152 T HA 0.387 4.737 4.350 -0.000 0.000 0.240 152 T C 0.608 175.314 174.700 0.009 0.000 0.983 152 T CA 0.560 62.667 62.100 0.011 0.000 1.151 152 T CB 0.674 69.545 68.868 0.005 0.000 0.974 152 T HN 0.262 nan 8.240 nan 0.000 0.442 153 A N 0.000 122.824 122.820 0.007 0.000 2.254 153 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 153 A CA 0.000 52.041 52.037 0.006 0.000 0.836 153 A CB 0.000 19.001 19.000 0.002 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486