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 1m1k_1_K DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.602 177.584 0.030 0.000 1.274 4 A CA 0.000 52.038 52.037 0.002 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 5 E N -0.073 120.113 120.200 -0.023 0.000 7.054 5 E HA -0.202 4.148 4.350 -0.000 0.000 0.352 5 E C -1.318 175.403 176.600 0.203 0.000 0.918 5 E CA 1.201 57.615 56.400 0.023 0.000 1.185 5 E CB -0.406 29.303 29.700 0.016 0.000 0.924 5 E HN 1.243 nan 8.360 nan 0.000 0.289 6 F N 3.826 123.790 119.950 0.024 0.000 2.828 6 F HA 0.184 4.711 4.527 -0.000 0.000 0.355 6 F C -0.401 175.489 175.800 0.151 0.000 1.200 6 F CA -1.155 56.917 58.000 0.120 0.000 1.062 6 F CB 1.001 40.145 39.000 0.241 0.000 1.351 6 F HN 0.180 nan 8.300 nan 0.000 0.504 7 D N 5.198 125.481 120.400 -0.196 0.000 2.606 7 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 7 D C 0.292 176.411 176.300 -0.302 0.000 1.140 7 D CA 0.383 54.276 54.000 -0.177 0.000 1.182 7 D CB 0.371 41.080 40.800 -0.152 0.000 1.130 7 D HN 0.516 nan 8.370 nan 0.000 0.485 8 A N 1.888 124.602 122.820 -0.177 0.000 2.409 8 A HA 0.052 4.372 4.320 -0.000 0.000 0.267 8 A C 1.179 178.691 177.584 -0.121 0.000 1.127 8 A CA -0.404 51.532 52.037 -0.169 0.000 0.795 8 A CB 0.553 19.533 19.000 -0.035 0.000 1.061 8 A HN 0.265 nan 8.150 nan 0.000 0.502 9 D N 1.033 121.363 120.400 -0.116 0.000 2.269 9 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 9 D C 0.066 176.324 176.300 -0.069 0.000 0.963 9 D CA 1.316 55.268 54.000 -0.081 0.000 0.864 9 D CB 0.205 40.963 40.800 -0.069 0.000 0.936 9 D HN 0.268 nan 8.370 nan 0.000 0.505 10 V N 1.189 121.058 119.914 -0.074 0.000 2.888 10 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 10 V C -0.495 175.534 176.094 -0.108 0.000 1.114 10 V CA -0.743 61.511 62.300 -0.075 0.000 0.940 10 V CB 3.059 34.853 31.823 -0.048 0.000 1.021 10 V HN -0.128 nan 8.190 nan 0.000 0.426 11 I N 3.929 124.412 120.570 -0.145 0.000 2.411 11 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 11 I C -0.693 175.342 176.117 -0.137 0.000 1.012 11 I CA -0.741 60.432 61.300 -0.213 0.000 1.119 11 I CB 1.922 39.708 38.000 -0.358 0.000 1.261 11 I HN 0.291 nan 8.210 nan 0.000 0.448 12 V N 5.142 124.989 119.914 -0.110 0.000 2.427 12 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 12 V C 0.051 176.097 176.094 -0.080 0.000 1.034 12 V CA -0.549 61.703 62.300 -0.080 0.000 0.893 12 V CB 1.831 33.614 31.823 -0.066 0.000 0.982 12 V HN 0.641 nan 8.190 nan 0.000 0.452 13 D N 3.740 124.108 120.400 -0.052 0.000 2.317 13 D HA 0.393 5.033 4.640 -0.000 0.000 0.234 13 D C 0.611 176.903 176.300 -0.014 0.000 1.112 13 D CA -0.203 53.776 54.000 -0.036 0.000 0.840 13 D CB 2.154 42.940 40.800 -0.024 0.000 1.078 13 D HN 0.598 nan 8.370 nan 0.000 0.486 14 A N 4.774 127.589 122.820 -0.007 0.000 2.178 14 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 14 A C 1.362 178.976 177.584 0.051 0.000 1.157 14 A CA -0.099 51.974 52.037 0.059 0.000 0.780 14 A CB -0.100 18.979 19.000 0.132 0.000 0.828 14 A HN 0.633 nan 8.150 nan 0.000 0.476 15 R N 0.877 121.390 120.500 0.021 0.000 2.485 15 R HA -0.019 4.321 4.340 -0.000 0.000 0.304 15 R C -0.770 175.525 176.300 -0.008 0.000 0.934 15 R CA 0.895 57.002 56.100 0.011 0.000 1.102 15 R CB -0.340 29.966 30.300 0.010 0.000 0.906 15 R HN 0.356 nan 8.270 nan 0.000 0.407 16 D N 1.506 121.888 120.400 -0.031 0.000 2.837 16 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 16 D C -1.121 175.121 176.300 -0.097 0.000 1.152 16 D CA 1.155 55.099 54.000 -0.093 0.000 0.736 16 D CB -1.199 39.550 40.800 -0.086 0.000 1.084 16 D HN 0.437 nan 8.370 nan 0.000 0.429 17 C N -0.080 119.190 119.300 -0.050 0.000 2.561 17 C HA 0.580 5.040 4.460 -0.000 0.000 0.319 17 C C 0.974 175.945 174.990 -0.030 0.000 1.198 17 C CA -1.080 57.921 59.018 -0.028 0.000 1.665 17 C CB 1.281 29.036 27.740 0.025 0.000 2.258 17 C HN 0.228 nan 8.230 nan 0.000 0.493 18 I N 3.638 124.186 120.570 -0.037 0.000 2.460 18 I HA -0.037 4.133 4.170 -0.000 0.000 0.297 18 I C 1.728 177.819 176.117 -0.043 0.000 1.139 18 I CA 0.293 61.565 61.300 -0.047 0.000 1.340 18 I CB 0.198 38.176 38.000 -0.037 0.000 1.444 18 I HN 0.842 nan 8.210 nan 0.000 0.557 19 M N 4.920 124.447 119.600 -0.122 0.000 2.147 19 M HA -0.272 4.208 4.480 -0.000 0.000 0.253 19 M C 2.022 178.191 176.300 -0.219 0.000 1.075 19 M CA 2.772 57.876 55.300 -0.327 0.000 1.085 19 M CB -0.346 31.907 32.600 -0.578 0.000 1.305 19 M HN 0.740 nan 8.290 nan 0.000 0.409 20 G N -0.339 108.384 108.800 -0.128 0.000 2.418 20 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 20 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 20 G C 1.492 176.392 174.900 0.000 0.000 1.158 20 G CA 0.861 45.929 45.100 -0.054 0.000 0.771 20 G HN 0.525 nan 8.290 nan 0.000 0.545 21 R N -0.366 120.137 120.500 0.005 0.000 2.115 21 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 21 R C 2.615 178.949 176.300 0.057 0.000 1.111 21 R CA 0.830 56.946 56.100 0.026 0.000 0.976 21 R CB -0.262 30.047 30.300 0.015 0.000 0.870 21 R HN 0.316 nan 8.270 nan 0.000 0.445 22 V N 0.721 120.690 119.914 0.092 0.000 2.283 22 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 22 V C 2.419 178.629 176.094 0.194 0.000 1.039 22 V CA 1.888 64.284 62.300 0.160 0.000 1.016 22 V CB -0.709 31.289 31.823 0.291 0.000 0.650 22 V HN 0.366 nan 8.190 nan 0.000 0.449 23 A N -0.263 122.704 122.820 0.245 0.000 1.917 23 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 23 A C 2.574 180.242 177.584 0.140 0.000 1.182 23 A CA 2.480 54.666 52.037 0.249 0.000 0.633 23 A CB -0.929 18.185 19.000 0.190 0.000 0.819 23 A HN 0.506 nan 8.150 nan 0.000 0.448 24 S N -0.972 114.783 115.700 0.093 0.000 2.359 24 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 24 S C 2.175 176.814 174.600 0.066 0.000 1.035 24 S CA 1.939 60.180 58.200 0.067 0.000 1.018 24 S CB -0.362 62.866 63.200 0.046 0.000 0.876 24 S HN 0.692 nan 8.310 nan 0.000 0.448 25 Q N -0.239 119.600 119.800 0.065 0.000 2.123 25 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 25 Q C 2.258 178.292 176.000 0.056 0.000 0.966 25 Q CA 1.496 57.331 55.803 0.052 0.000 0.845 25 Q CB -0.120 28.643 28.738 0.043 0.000 0.907 25 Q HN 0.484 nan 8.270 nan 0.000 0.439 26 V N 0.765 120.723 119.914 0.073 0.000 2.594 26 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 26 V C 2.092 178.233 176.094 0.077 0.000 1.069 26 V CA 1.643 63.983 62.300 0.066 0.000 1.082 26 V CB -0.881 30.985 31.823 0.072 0.000 0.680 26 V HN 0.365 nan 8.190 nan 0.000 0.469 27 A N 0.419 123.294 122.820 0.092 0.000 1.840 27 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 27 A C 2.216 179.845 177.584 0.074 0.000 1.198 27 A CA 1.761 53.857 52.037 0.098 0.000 0.608 27 A CB -0.567 18.491 19.000 0.097 0.000 0.839 27 A HN 0.527 nan 8.150 nan 0.000 0.443 28 E N 0.179 120.414 120.200 0.059 0.000 2.065 28 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 28 E C 2.127 178.750 176.600 0.039 0.000 1.016 28 E CA 2.345 58.772 56.400 0.045 0.000 0.818 28 E CB -0.380 29.342 29.700 0.037 0.000 0.749 28 E HN 0.711 nan 8.360 nan 0.000 0.453 29 Q N -0.626 119.197 119.800 0.037 0.000 2.050 29 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 29 Q C 2.272 178.290 176.000 0.032 0.000 0.980 29 Q CA 1.382 57.201 55.803 0.028 0.000 0.840 29 Q CB -0.265 28.486 28.738 0.021 0.000 0.898 29 Q HN 0.445 nan 8.270 nan 0.000 0.424 30 A N 0.694 123.541 122.820 0.046 0.000 2.019 30 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 30 A C 1.914 179.530 177.584 0.052 0.000 1.164 30 A CA 0.939 53.007 52.037 0.052 0.000 0.644 30 A CB -0.459 18.586 19.000 0.075 0.000 0.805 30 A HN 0.299 nan 8.150 nan 0.000 0.449 31 L N -0.768 120.487 121.223 0.053 0.000 2.478 31 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 31 L C 0.837 177.727 176.870 0.033 0.000 1.140 31 L CA 0.515 55.384 54.840 0.048 0.000 0.842 31 L CB -0.064 42.024 42.059 0.048 0.000 0.953 31 L HN 0.261 nan 8.230 nan 0.000 0.452 32 D N -0.267 120.149 120.400 0.027 0.000 2.340 32 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 32 D C 1.478 177.784 176.300 0.011 0.000 1.081 32 D CA 0.825 54.835 54.000 0.017 0.000 0.842 32 D CB 0.922 41.730 40.800 0.014 0.000 0.934 32 D HN 0.318 nan 8.370 nan 0.000 0.511 33 G N 0.999 109.807 108.800 0.014 0.000 2.175 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 33 G C 0.207 175.103 174.900 -0.006 0.000 0.982 33 G CA -0.337 44.766 45.100 0.006 0.000 0.641 33 G HN 0.184 nan 8.290 nan 0.000 0.527 34 E N 1.026 121.224 120.200 -0.003 0.000 2.331 34 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 34 E C -0.058 176.530 176.600 -0.020 0.000 1.036 34 E CA 0.094 56.484 56.400 -0.017 0.000 0.864 34 E CB 1.043 30.737 29.700 -0.010 0.000 1.035 34 E HN 0.141 nan 8.360 nan 0.000 0.408 35 T N 2.320 116.839 114.554 -0.058 0.000 2.733 35 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 35 T C 0.021 174.703 174.700 -0.030 0.000 0.956 35 T CA -0.479 61.568 62.100 -0.088 0.000 0.987 35 T CB 0.576 69.284 68.868 -0.267 0.000 0.920 35 T HN 0.089 nan 8.240 nan 0.000 0.470 36 V N 2.155 122.118 119.914 0.082 0.000 2.815 36 V HA 0.918 5.038 4.120 -0.000 0.000 0.314 36 V C -0.056 176.175 176.094 0.228 0.000 1.064 36 V CA -1.119 61.237 62.300 0.094 0.000 0.952 36 V CB 1.821 33.667 31.823 0.038 0.000 1.020 36 V HN 0.995 nan 8.190 nan 0.000 0.439 37 A N 2.751 125.651 122.820 0.133 0.000 2.398 37 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 37 A C -1.109 176.476 177.584 0.002 0.000 1.041 37 A CA -0.517 51.625 52.037 0.176 0.000 0.711 37 A CB 1.737 20.915 19.000 0.298 0.000 1.240 37 A HN 0.660 nan 8.150 nan 0.000 0.420 38 V N 2.764 122.635 119.914 -0.070 0.000 2.398 38 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 38 V C -0.042 175.999 176.094 -0.087 0.000 1.026 38 V CA -0.502 61.674 62.300 -0.206 0.000 0.868 38 V CB 1.352 32.847 31.823 -0.547 0.000 0.982 38 V HN 0.671 nan 8.190 nan 0.000 0.443 39 V N 4.527 124.399 119.914 -0.071 0.000 2.667 39 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 39 V C 0.358 176.435 176.094 -0.028 0.000 1.048 39 V CA -0.741 61.560 62.300 0.002 0.000 0.928 39 V CB 1.793 33.615 31.823 -0.001 0.000 1.004 39 V HN 1.034 nan 8.190 nan 0.000 0.444 40 N N 1.925 120.625 118.700 0.000 0.000 2.758 40 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 40 N C 1.104 176.594 175.510 -0.034 0.000 1.076 40 N CA 0.881 53.925 53.050 -0.012 0.000 0.696 40 N CB -0.983 37.507 38.487 0.005 0.000 0.979 40 N HN 0.928 nan 8.380 nan 0.000 0.550 41 A N 1.114 123.895 122.820 -0.066 0.000 1.917 41 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 41 A C 2.060 179.606 177.584 -0.064 0.000 1.182 41 A CA 1.983 54.010 52.037 -0.018 0.000 0.633 41 A CB -0.287 18.679 19.000 -0.056 0.000 0.819 41 A HN 0.614 nan 8.150 nan 0.000 0.448 42 E N 0.484 120.535 120.200 -0.249 0.000 2.273 42 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 42 E C 1.423 177.941 176.600 -0.138 0.000 1.002 42 E CA 1.425 57.584 56.400 -0.402 0.000 0.828 42 E CB -0.379 28.818 29.700 -0.838 0.000 0.747 42 E HN 0.688 nan 8.360 nan 0.000 0.491 43 R N 0.500 120.971 120.500 -0.048 0.000 2.427 43 R HA 0.357 4.697 4.340 -0.000 0.000 0.262 43 R C 0.591 176.906 176.300 0.025 0.000 0.943 43 R CA 0.231 56.339 56.100 0.014 0.000 1.081 43 R CB 0.657 30.974 30.300 0.030 0.000 1.166 43 R HN 0.132 nan 8.270 nan 0.000 0.534 44 A N 0.832 123.679 122.820 0.045 0.000 2.346 44 A HA 0.398 4.718 4.320 -0.000 0.000 0.252 44 A C -0.162 177.420 177.584 -0.003 0.000 1.089 44 A CA -0.170 51.907 52.037 0.067 0.000 0.797 44 A CB 0.925 20.040 19.000 0.191 0.000 1.047 44 A HN 0.072 nan 8.150 nan 0.000 0.494 45 V N 0.963 120.852 119.914 -0.043 0.000 3.114 45 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 45 V C -1.088 174.969 176.094 -0.060 0.000 1.168 45 V CA -0.552 61.717 62.300 -0.051 0.000 1.015 45 V CB 1.960 33.694 31.823 -0.149 0.000 1.050 45 V HN 1.130 nan 8.190 nan 0.000 0.433 46 I N 2.629 123.196 120.570 -0.005 0.000 2.619 46 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 46 I C -0.249 175.916 176.117 0.079 0.000 1.100 46 I CA -0.118 61.184 61.300 0.004 0.000 1.043 46 I CB 2.454 40.446 38.000 -0.013 0.000 1.239 46 I HN 0.662 nan 8.210 nan 0.000 0.420 47 T N 4.665 119.262 114.554 0.070 0.000 2.882 47 T HA 0.774 5.124 4.350 -0.000 0.000 0.287 47 T C 0.289 175.043 174.700 0.090 0.000 1.014 47 T CA 0.321 62.490 62.100 0.115 0.000 1.049 47 T CB 1.263 70.178 68.868 0.079 0.000 1.001 47 T HN 1.267 nan 8.240 nan 0.000 0.525 48 G N 0.652 109.507 108.800 0.091 0.000 2.334 48 G HA2 0.123 4.083 3.960 -0.000 0.000 0.315 48 G HA3 0.123 4.083 3.960 -0.000 0.000 0.315 48 G C -1.240 173.682 174.900 0.036 0.000 1.284 48 G CA -1.155 43.978 45.100 0.056 0.000 0.985 48 G HN 0.759 nan 8.290 nan 0.000 0.504 49 R N 0.612 121.125 120.500 0.022 0.000 2.210 49 R HA 0.348 4.688 4.340 -0.000 0.000 0.338 49 R C 1.442 177.746 176.300 0.006 0.000 1.062 49 R CA 0.396 56.499 56.100 0.005 0.000 0.902 49 R CB 0.575 30.878 30.300 0.004 0.000 1.050 49 R HN 0.794 nan 8.270 nan 0.000 0.461 50 E N 3.065 123.260 120.200 -0.009 0.000 2.108 50 E HA -0.324 4.026 4.350 -0.000 0.000 0.203 50 E C 0.534 177.135 176.600 0.001 0.000 1.022 50 E CA 2.205 58.600 56.400 -0.009 0.000 0.823 50 E CB 0.268 29.950 29.700 -0.030 0.000 0.744 50 E HN 0.692 nan 8.360 nan 0.000 0.456 51 E N 0.273 120.472 120.200 -0.002 0.000 2.049 51 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 51 E C 2.053 178.661 176.600 0.013 0.000 1.007 51 E CA 2.073 58.475 56.400 0.003 0.000 0.809 51 E CB -0.373 29.325 29.700 -0.003 0.000 0.749 51 E HN 0.546 nan 8.360 nan 0.000 0.450 52 Q N 0.638 120.447 119.800 0.015 0.000 2.046 52 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 52 Q C 2.108 178.136 176.000 0.047 0.000 0.975 52 Q CA 1.658 57.474 55.803 0.021 0.000 0.836 52 Q CB -0.668 28.079 28.738 0.015 0.000 0.896 52 Q HN 0.330 nan 8.270 nan 0.000 0.428 53 I N 0.521 121.127 120.570 0.061 0.000 2.113 53 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 53 I C 2.267 178.484 176.117 0.167 0.000 1.064 53 I CA 1.461 62.831 61.300 0.118 0.000 1.320 53 I CB -0.504 37.538 38.000 0.070 0.000 1.028 53 I HN 0.161 nan 8.210 nan 0.000 0.406 54 V N 0.634 120.597 119.914 0.081 0.000 2.392 54 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 54 V C 2.386 178.536 176.094 0.093 0.000 1.059 54 V CA 1.945 64.291 62.300 0.077 0.000 1.051 54 V CB -0.655 31.186 31.823 0.030 0.000 0.658 54 V HN 0.448 nan 8.190 nan 0.000 0.455 55 E N -0.138 120.095 120.200 0.055 0.000 2.085 55 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 55 E C 2.272 178.875 176.600 0.006 0.000 0.994 55 E CA 1.542 57.955 56.400 0.022 0.000 0.801 55 E CB -0.179 29.522 29.700 0.003 0.000 0.743 55 E HN 0.547 nan 8.360 nan 0.000 0.453 56 K N 0.262 120.673 120.400 0.020 0.000 2.009 56 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 56 K C 1.939 178.435 176.600 -0.173 0.000 1.049 56 K CA 1.550 57.787 56.287 -0.084 0.000 0.929 56 K CB -0.150 32.293 32.500 -0.096 0.000 0.714 56 K HN 0.096 nan 8.250 nan 0.000 0.440 57 Y N 1.139 121.364 120.300 -0.124 0.000 2.263 57 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 57 Y C 2.131 177.936 175.900 -0.159 0.000 1.130 57 Y CA 1.245 59.240 58.100 -0.174 0.000 1.179 57 Y CB -0.052 38.373 38.460 -0.059 0.000 0.998 57 Y HN 0.208 nan 8.280 nan 0.000 0.532 58 E N -0.009 120.229 120.200 0.063 0.000 2.110 58 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 58 E C 2.021 178.589 176.600 -0.053 0.000 0.988 58 E CA 1.171 57.581 56.400 0.017 0.000 0.804 58 E CB -0.046 29.667 29.700 0.022 0.000 0.745 58 E HN 0.170 nan 8.360 nan 0.000 0.458 59 K N 1.502 121.843 120.400 -0.100 0.000 2.002 59 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 59 K C 1.923 178.395 176.600 -0.213 0.000 1.048 59 K CA 1.377 57.579 56.287 -0.142 0.000 0.930 59 K CB -0.079 32.326 32.500 -0.158 0.000 0.714 59 K HN -0.047 nan 8.250 nan 0.000 0.438 60 R N -0.200 120.107 120.500 -0.322 0.000 2.117 60 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 60 R C 2.215 178.366 176.300 -0.248 0.000 1.143 60 R CA 1.572 57.400 56.100 -0.453 0.000 0.968 60 R CB -0.597 29.181 30.300 -0.869 0.000 0.863 60 R HN 0.063 nan 8.270 nan 0.000 0.444 61 V N 1.544 121.378 119.914 -0.133 0.000 2.307 61 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 61 V C 1.618 177.717 176.094 0.009 0.000 1.045 61 V CA 1.909 64.222 62.300 0.021 0.000 1.024 61 V CB -0.386 31.474 31.823 0.062 0.000 0.651 61 V HN 0.284 nan 8.190 nan 0.000 0.449 62 D N -0.153 120.226 120.400 -0.036 0.000 2.219 62 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 62 D C 0.997 177.266 176.300 -0.052 0.000 0.970 62 D CA 0.550 54.531 54.000 -0.030 0.000 0.851 62 D CB -0.060 40.716 40.800 -0.039 0.000 0.943 62 D HN 0.353 nan 8.370 nan 0.000 0.488 63 I N 0.580 121.075 120.570 -0.126 0.000 2.892 63 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 63 I C 1.282 177.359 176.117 -0.067 0.000 1.205 63 I CA 0.624 61.814 61.300 -0.184 0.000 1.409 63 I CB 0.623 38.355 38.000 -0.447 0.000 1.367 63 I HN 0.061 nan 8.210 nan 0.000 0.597 64 G N 3.766 112.551 108.800 -0.025 0.000 2.368 64 G HA2 0.286 4.246 3.960 -0.000 0.000 0.302 64 G HA3 0.286 4.246 3.960 -0.000 0.000 0.302 64 G C -1.708 173.229 174.900 0.061 0.000 1.329 64 G CA -0.352 44.799 45.100 0.086 0.000 0.935 64 G HN 0.933 nan 8.290 nan 0.000 0.590 65 N N -2.315 116.434 118.700 0.082 0.000 3.465 65 N HA 0.283 5.023 4.740 -0.000 0.000 0.332 65 N C 0.094 175.642 175.510 0.064 0.000 1.492 65 N CA 0.103 53.188 53.050 0.058 0.000 0.867 65 N CB -0.068 38.448 38.487 0.049 0.000 1.899 65 N HN 0.295 nan 8.380 nan 0.000 0.502 66 D N -0.588 119.842 120.400 0.050 0.000 2.144 66 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 66 D C 0.991 177.322 176.300 0.051 0.000 0.984 66 D CA 0.978 55.005 54.000 0.045 0.000 0.834 66 D CB -0.243 40.577 40.800 0.033 0.000 0.955 66 D HN 0.539 nan 8.370 nan 0.000 0.465 67 N N 0.642 119.375 118.700 0.056 0.000 2.188 67 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 67 N C 0.725 176.280 175.510 0.075 0.000 1.018 67 N CA 1.495 54.579 53.050 0.057 0.000 0.858 67 N CB 0.552 39.074 38.487 0.058 0.000 0.989 67 N HN 0.198 nan 8.380 nan 0.000 0.426 68 G N -0.299 108.564 108.800 0.104 0.000 2.712 68 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 68 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 68 G C -1.473 173.545 174.900 0.196 0.000 1.181 68 G CA -0.207 44.978 45.100 0.141 0.000 0.762 68 G HN 0.397 nan 8.290 nan 0.000 0.641 69 Y N 1.724 122.089 120.300 0.109 0.000 2.520 69 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 69 Y C 0.068 176.063 175.900 0.158 0.000 1.113 69 Y CA -1.224 56.943 58.100 0.111 0.000 1.255 69 Y CB 0.417 38.913 38.460 0.060 0.000 1.099 69 Y HN 0.991 nan 8.280 nan 0.000 0.628 70 F N 5.943 125.889 119.950 -0.007 0.000 2.487 70 F HA 0.290 4.817 4.527 -0.000 0.000 0.364 70 F C -1.494 174.341 175.800 0.059 0.000 1.126 70 F CA -0.085 57.940 58.000 0.041 0.000 1.135 70 F CB -0.046 38.943 39.000 -0.017 0.000 1.127 70 F HN 0.413 nan 8.300 nan 0.000 0.559 71 Y N 9.009 128.972 120.300 -0.563 0.000 2.364 71 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 71 Y C -2.241 173.242 175.900 -0.696 0.000 0.975 71 Y CA -2.805 54.967 58.100 -0.546 0.000 1.089 71 Y CB 1.182 39.600 38.460 -0.070 0.000 1.192 71 Y HN 0.519 nan 8.280 nan 0.000 0.454 72 P HA 0.142 nan 4.420 nan 0.000 0.271 72 P C -0.984 176.189 177.300 -0.211 0.000 1.218 72 P CA -0.037 62.694 63.100 -0.615 0.000 0.780 72 P CB 1.746 33.123 31.700 -0.539 0.000 0.901 73 K N 0.881 121.261 120.400 -0.033 0.000 2.399 73 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 73 K C 0.950 177.597 176.600 0.078 0.000 1.117 73 K CA -0.167 56.170 56.287 0.083 0.000 0.965 73 K CB 0.308 32.874 32.500 0.110 0.000 0.983 73 K HN 0.335 nan 8.250 nan 0.000 0.531 74 R N 2.369 122.902 120.500 0.055 0.000 2.594 74 R HA 0.055 4.395 4.340 -0.000 0.000 0.272 74 R C -1.885 174.371 176.300 -0.074 0.000 1.074 74 R CA -1.237 54.884 56.100 0.036 0.000 1.105 74 R CB -0.022 30.310 30.300 0.053 0.000 1.008 74 R HN -0.001 nan 8.270 nan 0.000 0.472 75 P HA -0.152 nan 4.420 nan 0.000 0.228 75 P C 0.458 177.691 177.300 -0.111 0.000 1.151 75 P CA 0.872 63.850 63.100 -0.204 0.000 0.770 75 P CB 0.346 31.801 31.700 -0.407 0.000 0.786 76 D N 0.878 121.196 120.400 -0.136 0.000 2.106 76 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 76 D C 2.396 178.670 176.300 -0.043 0.000 0.988 76 D CA 1.967 55.910 54.000 -0.095 0.000 0.845 76 D CB -1.015 39.738 40.800 -0.077 0.000 0.990 76 D HN 0.080 nan 8.370 nan 0.000 0.448 77 G N 1.187 109.962 108.800 -0.041 0.000 2.418 77 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 77 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 77 G C 1.784 176.643 174.900 -0.068 0.000 1.158 77 G CA 0.617 45.690 45.100 -0.044 0.000 0.771 77 G HN 0.240 nan 8.290 nan 0.000 0.545 78 I N 0.361 120.881 120.570 -0.084 0.000 2.091 78 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 78 I C 2.483 178.630 176.117 0.050 0.000 1.046 78 I CA 1.483 62.758 61.300 -0.042 0.000 1.306 78 I CB -1.318 36.696 38.000 0.022 0.000 1.018 78 I HN 0.210 nan 8.210 nan 0.000 0.404 79 F N 1.076 120.998 119.950 -0.046 0.000 2.126 79 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 79 F C 2.752 178.549 175.800 -0.005 0.000 1.096 79 F CA 1.866 59.852 58.000 -0.024 0.000 1.255 79 F CB -0.042 38.925 39.000 -0.056 0.000 0.997 79 F HN 0.006 nan 8.300 nan 0.000 0.479 80 K N 0.049 120.599 120.400 0.250 0.000 2.097 80 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 80 K C 2.206 178.951 176.600 0.241 0.000 1.050 80 K CA 1.170 57.587 56.287 0.218 0.000 0.938 80 K CB -0.098 32.465 32.500 0.104 0.000 0.718 80 K HN -0.008 nan 8.250 nan 0.000 0.442 81 R N 0.390 120.943 120.500 0.088 0.000 2.092 81 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 81 R C 1.769 178.074 176.300 0.009 0.000 1.119 81 R CA 2.155 58.238 56.100 -0.028 0.000 0.970 81 R CB -0.904 29.299 30.300 -0.162 0.000 0.864 81 R HN 0.130 nan 8.270 nan 0.000 0.440 82 T N 0.724 115.317 114.554 0.066 0.000 2.803 82 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 82 T C 1.701 176.453 174.700 0.086 0.000 1.052 82 T CA 1.678 63.811 62.100 0.054 0.000 1.136 82 T CB -0.167 68.689 68.868 -0.021 0.000 0.864 82 T HN 0.196 nan 8.240 nan 0.000 0.467 83 I N 0.268 120.944 120.570 0.175 0.000 2.277 83 I HA -0.053 4.117 4.170 -0.000 0.000 0.243 83 I C 2.743 178.928 176.117 0.114 0.000 1.094 83 I CA 0.895 62.317 61.300 0.204 0.000 1.393 83 I CB -0.336 37.847 38.000 0.305 0.000 1.078 83 I HN 0.063 nan 8.210 nan 0.000 0.417 84 R N 1.245 121.739 120.500 -0.010 0.000 2.170 84 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 84 R C 2.139 178.300 176.300 -0.231 0.000 1.145 84 R CA 1.557 57.407 56.100 -0.417 0.000 0.984 84 R CB -0.439 29.335 30.300 -0.877 0.000 0.869 84 R HN 0.455 nan 8.270 nan 0.000 0.455 85 G N -0.236 108.500 108.800 -0.107 0.000 2.534 85 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 85 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 85 G C 1.084 175.995 174.900 0.019 0.000 1.128 85 G CA 0.276 45.355 45.100 -0.036 0.000 0.784 85 G HN 0.293 nan 8.290 nan 0.000 0.542 86 M N 0.119 119.741 119.600 0.036 0.000 2.475 86 M HA 0.438 4.918 4.480 -0.000 0.000 0.283 86 M C -0.567 175.774 176.300 0.069 0.000 1.165 86 M CA 0.229 55.561 55.300 0.055 0.000 0.976 86 M CB 0.654 33.293 32.600 0.065 0.000 1.428 86 M HN -0.074 nan 8.290 nan 0.000 0.495 87 L N 0.893 122.162 121.223 0.076 0.000 2.409 87 L HA 0.498 4.838 4.340 -0.000 0.000 0.262 87 L C -2.186 174.747 176.870 0.106 0.000 0.992 87 L CA -1.805 53.091 54.840 0.093 0.000 0.817 87 L CB 2.378 44.513 42.059 0.126 0.000 1.350 87 L HN -0.156 nan 8.230 nan 0.000 0.411 88 P HA 0.037 nan 4.420 nan 0.000 0.220 88 P C 0.411 177.669 177.300 -0.071 0.000 1.806 88 P CA -0.141 62.946 63.100 -0.021 0.000 0.976 88 P CB -0.397 31.292 31.700 -0.018 0.000 1.952 89 H N 0.564 119.593 119.070 -0.068 0.000 2.566 89 H HA -0.001 4.555 4.556 0.000 0.000 0.285 89 H C 0.418 175.715 175.328 -0.053 0.000 1.041 89 H CA 0.691 56.685 56.048 -0.091 0.000 1.207 89 H CB -0.216 29.379 29.762 -0.278 0.000 1.353 89 H HN 0.278 nan 8.280 nan 0.000 0.604 90 K N 0.315 120.439 120.400 -0.460 0.000 2.355 90 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 90 K C 0.359 176.883 176.600 -0.126 0.000 1.039 90 K CA -0.163 55.958 56.287 -0.276 0.000 1.075 90 K CB 0.919 33.218 32.500 -0.334 0.000 0.870 90 K HN 0.136 nan 8.250 nan 0.000 0.540 91 K N 1.075 121.415 120.400 -0.099 0.000 2.087 91 K HA 0.079 4.399 4.320 -0.000 0.000 0.255 91 K C 0.872 177.467 176.600 -0.008 0.000 0.988 91 K CA -0.198 56.063 56.287 -0.045 0.000 0.915 91 K CB 1.340 33.818 32.500 -0.035 0.000 1.043 91 K HN -0.030 nan 8.250 nan 0.000 0.457 92 Q N 2.473 122.274 119.800 0.002 0.000 2.045 92 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 92 Q C 2.011 178.030 176.000 0.033 0.000 0.991 92 Q CA 1.823 57.637 55.803 0.018 0.000 0.851 92 Q CB 0.030 28.777 28.738 0.014 0.000 0.911 92 Q HN 0.534 nan 8.270 nan 0.000 0.418 93 R N -0.632 119.884 120.500 0.027 0.000 2.096 93 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 93 R C 2.276 178.611 176.300 0.058 0.000 1.139 93 R CA 1.774 57.895 56.100 0.036 0.000 0.952 93 R CB -0.669 29.647 30.300 0.026 0.000 0.854 93 R HN 0.452 nan 8.270 nan 0.000 0.436 94 G N 0.202 109.035 108.800 0.056 0.000 2.402 94 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 94 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 94 G C 1.489 176.481 174.900 0.154 0.000 1.162 94 G CA 0.638 45.792 45.100 0.091 0.000 0.777 94 G HN 0.331 nan 8.290 nan 0.000 0.539 95 R N 0.435 121.014 120.500 0.132 0.000 2.096 95 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 95 R C 2.371 178.783 176.300 0.187 0.000 1.127 95 R CA 1.643 57.859 56.100 0.193 0.000 0.968 95 R CB -0.268 30.110 30.300 0.130 0.000 0.861 95 R HN 0.470 nan 8.270 nan 0.000 0.440 96 E N -0.220 120.052 120.200 0.121 0.000 2.031 96 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 96 E C 1.940 178.601 176.600 0.103 0.000 0.994 96 E CA 1.438 57.893 56.400 0.092 0.000 0.800 96 E CB -0.141 29.596 29.700 0.062 0.000 0.752 96 E HN 0.480 nan 8.360 nan 0.000 0.447 97 A N 0.689 123.579 122.820 0.116 0.000 1.908 97 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 97 A C 2.007 179.683 177.584 0.153 0.000 1.181 97 A CA 1.317 53.424 52.037 0.116 0.000 0.627 97 A CB -0.803 18.265 19.000 0.114 0.000 0.818 97 A HN 0.388 nan 8.150 nan 0.000 0.445 98 F N 0.878 120.865 119.950 0.062 0.000 2.095 98 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 98 F C 2.037 177.870 175.800 0.055 0.000 1.104 98 F CA 2.172 60.206 58.000 0.058 0.000 1.232 98 F CB -0.463 38.576 39.000 0.066 0.000 0.987 98 F HN 0.355 nan 8.300 nan 0.000 0.475 99 E N -0.559 119.614 120.200 -0.045 0.000 2.409 99 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 99 E C 1.430 178.020 176.600 -0.017 0.000 1.024 99 E CA 0.890 57.224 56.400 -0.111 0.000 0.861 99 E CB -0.171 29.544 29.700 0.027 0.000 0.788 99 E HN 0.401 nan 8.360 nan 0.000 0.521 100 S N -0.499 115.223 115.700 0.037 0.000 2.573 100 S HA 0.252 4.722 4.470 -0.000 0.000 0.244 100 S C -0.033 174.686 174.600 0.197 0.000 0.984 100 S CA -0.639 57.645 58.200 0.141 0.000 1.001 100 S CB 0.521 63.757 63.200 0.059 0.000 0.788 100 S HN -0.113 nan 8.310 nan 0.000 0.456 101 V N 1.546 121.486 119.914 0.044 0.000 2.623 101 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 101 V C -0.475 175.450 176.094 -0.280 0.000 1.054 101 V CA -0.690 61.590 62.300 -0.032 0.000 0.882 101 V CB 1.955 33.727 31.823 -0.085 0.000 1.002 101 V HN 0.428 nan 8.190 nan 0.000 0.424 102 R N 2.821 123.122 120.500 -0.333 0.000 2.673 102 R HA 0.815 5.155 4.340 -0.000 0.000 0.281 102 R C -1.557 174.368 176.300 -0.625 0.000 0.991 102 R CA -0.719 54.987 56.100 -0.656 0.000 0.896 102 R CB 2.739 32.371 30.300 -1.112 0.000 1.201 102 R HN 0.497 nan 8.270 nan 0.000 0.457 103 V N 2.664 122.163 119.914 -0.692 0.000 2.630 103 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 103 V C -0.974 174.702 176.094 -0.696 0.000 1.046 103 V CA -0.770 61.199 62.300 -0.552 0.000 0.934 103 V CB 1.377 32.966 31.823 -0.389 0.000 1.003 103 V HN 0.610 nan 8.190 nan 0.000 0.451 104 Y N 2.089 122.293 120.300 -0.159 0.000 2.524 104 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 104 Y C -0.191 175.650 175.900 -0.099 0.000 1.005 104 Y CA -0.924 57.116 58.100 -0.099 0.000 1.025 104 Y CB 1.874 40.314 38.460 -0.033 0.000 1.275 104 Y HN 0.397 nan 8.280 nan 0.000 0.460 105 L N 3.170 124.448 121.223 0.092 0.000 2.313 105 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 105 L C 0.869 177.780 176.870 0.068 0.000 1.092 105 L CA 0.292 55.134 54.840 0.005 0.000 0.831 105 L CB 0.073 42.145 42.059 0.021 0.000 1.159 105 L HN 1.019 nan 8.230 nan 0.000 0.442 106 G N 3.967 112.789 108.800 0.037 0.000 2.598 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 106 G C -0.444 174.494 174.900 0.063 0.000 1.302 106 G CA -0.108 45.027 45.100 0.059 0.000 0.903 106 G HN 0.784 nan 8.290 nan 0.000 0.575 107 N N 1.067 119.798 118.700 0.053 0.000 2.531 107 N HA 0.566 5.306 4.740 -0.000 0.000 0.268 107 N C -1.372 174.153 175.510 0.025 0.000 1.023 107 N CA -1.333 51.754 53.050 0.060 0.000 0.896 107 N CB 1.795 40.318 38.487 0.059 0.000 1.233 107 N HN 0.422 nan 8.380 nan 0.000 0.512 108 P HA 0.065 nan 4.420 nan 0.000 0.249 108 P C -0.705 176.415 177.300 -0.301 0.000 1.229 108 P CA 0.278 63.250 63.100 -0.214 0.000 0.788 108 P CB 0.131 31.588 31.700 -0.405 0.000 1.072 109 Y N 0.105 120.316 120.300 -0.149 0.000 2.496 109 Y HA 0.208 4.758 4.550 0.000 0.000 0.325 109 Y C 1.848 177.710 175.900 -0.064 0.000 1.271 109 Y CA -0.446 57.591 58.100 -0.105 0.000 1.368 109 Y CB 0.609 39.012 38.460 -0.096 0.000 1.415 109 Y HN -0.276 nan 8.280 nan 0.000 0.527 110 D N -0.363 120.118 120.400 0.135 0.000 2.290 110 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 110 D C -0.219 176.120 176.300 0.065 0.000 0.967 110 D CA 0.664 54.703 54.000 0.064 0.000 0.893 110 D CB 0.031 40.854 40.800 0.038 0.000 1.037 110 D HN 0.610 nan 8.370 nan 0.000 0.477 111 E N 1.438 121.683 120.200 0.075 0.000 2.436 111 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 111 E C -0.743 175.867 176.600 0.017 0.000 1.063 111 E CA 0.269 56.686 56.400 0.029 0.000 0.944 111 E CB 0.478 30.180 29.700 0.004 0.000 0.950 111 E HN 0.032 nan 8.360 nan 0.000 0.444 112 D N 0.724 121.122 120.400 -0.003 0.000 2.232 112 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 112 D C 0.176 176.455 176.300 -0.035 0.000 1.093 112 D CA -0.113 53.881 54.000 -0.009 0.000 0.845 112 D CB 1.331 42.129 40.800 -0.004 0.000 1.124 112 D HN 0.449 nan 8.370 nan 0.000 0.467 113 G N 1.599 110.367 108.800 -0.054 0.000 2.732 113 G HA2 0.238 4.198 3.960 -0.000 0.000 0.244 113 G HA3 0.238 4.198 3.960 -0.000 0.000 0.244 113 G C 0.028 174.898 174.900 -0.050 0.000 1.226 113 G CA -0.478 44.576 45.100 -0.077 0.000 0.860 113 G HN 0.588 nan 8.290 nan 0.000 0.583 114 E N -1.565 118.604 120.200 -0.052 0.000 2.250 114 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 114 E C -1.020 175.564 176.600 -0.027 0.000 1.018 114 E CA -0.991 55.388 56.400 -0.034 0.000 0.873 114 E CB 1.796 31.476 29.700 -0.032 0.000 1.134 114 E HN 0.132 nan 8.360 nan 0.000 0.403 115 V N 3.053 122.957 119.914 -0.017 0.000 2.350 115 V HA 0.179 4.298 4.120 -0.000 0.000 0.276 115 V C 0.162 176.252 176.094 -0.007 0.000 1.028 115 V CA -0.666 61.628 62.300 -0.010 0.000 0.860 115 V CB 0.647 32.465 31.823 -0.009 0.000 0.990 115 V HN 0.569 nan 8.190 nan 0.000 0.453 116 L N 3.884 125.106 121.223 -0.001 0.000 2.467 116 L HA 0.256 4.596 4.340 -0.000 0.000 0.270 116 L C 0.555 177.428 176.870 0.004 0.000 1.205 116 L CA -0.251 54.592 54.840 0.003 0.000 0.828 116 L CB 0.218 42.285 42.059 0.013 0.000 1.101 116 L HN 0.545 nan 8.230 nan 0.000 0.479 117 D N 1.726 122.128 120.400 0.003 0.000 2.414 117 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 117 D C 1.031 177.333 176.300 0.004 0.000 1.129 117 D CA 1.062 55.063 54.000 0.002 0.000 0.885 117 D CB 1.219 42.020 40.800 0.002 0.000 1.198 117 D HN 0.834 nan 8.370 nan 0.000 0.437 118 G N 1.872 110.673 108.800 0.001 0.000 2.198 118 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 118 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 118 G C 0.833 175.733 174.900 -0.000 0.000 1.025 118 G CA 1.065 46.165 45.100 0.000 0.000 0.769 118 G HN 0.647 nan 8.290 nan 0.000 0.507 119 T N -4.290 110.263 114.554 -0.001 0.000 2.975 119 T HA 0.553 4.903 4.350 -0.000 0.000 0.261 119 T C 0.948 175.638 174.700 -0.016 0.000 0.984 119 T CA 0.989 63.089 62.100 -0.000 0.000 0.911 119 T CB 0.717 69.597 68.868 0.019 0.000 1.127 119 T HN 0.543 nan 8.240 nan 0.000 0.514 120 S N 1.612 117.299 115.700 -0.021 0.000 2.528 120 S HA 0.599 5.069 4.470 -0.000 0.000 0.277 120 S C -0.529 174.035 174.600 -0.059 0.000 1.297 120 S CA -0.719 57.458 58.200 -0.038 0.000 1.052 120 S CB 0.386 63.569 63.200 -0.028 0.000 0.917 120 S HN 0.498 nan 8.310 nan 0.000 0.492 121 L N 4.603 125.765 121.223 -0.101 0.000 2.307 121 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 121 L C -0.428 176.363 176.870 -0.132 0.000 1.023 121 L CA -0.275 54.480 54.840 -0.142 0.000 0.810 121 L CB 1.510 43.409 42.059 -0.266 0.000 1.231 121 L HN 0.467 nan 8.230 nan 0.000 0.423 122 D N 4.043 124.394 120.400 -0.081 0.000 2.422 122 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 122 D C 1.049 177.339 176.300 -0.016 0.000 1.190 122 D CA 0.001 53.977 54.000 -0.040 0.000 0.905 122 D CB 0.735 41.529 40.800 -0.010 0.000 1.034 122 D HN 0.586 nan 8.370 nan 0.000 0.507 123 R N 2.396 122.887 120.500 -0.014 0.000 2.211 123 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 123 R C 1.821 178.198 176.300 0.128 0.000 1.144 123 R CA 0.847 57.009 56.100 0.102 0.000 0.992 123 R CB 0.162 30.536 30.300 0.123 0.000 0.869 123 R HN 0.504 nan 8.270 nan 0.000 0.462 124 L N -0.089 121.177 121.223 0.070 0.000 2.313 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 124 L C 1.190 178.096 176.870 0.060 0.000 1.119 124 L CA 0.914 55.790 54.840 0.061 0.000 0.809 124 L CB 0.022 42.103 42.059 0.038 0.000 0.933 124 L HN 0.164 nan 8.230 nan 0.000 0.449 125 S N -2.038 113.699 115.700 0.062 0.000 2.664 125 S HA 0.283 4.753 4.470 -0.000 0.000 0.245 125 S C 0.137 174.786 174.600 0.082 0.000 1.019 125 S CA -0.628 57.606 58.200 0.056 0.000 0.996 125 S CB 0.073 63.294 63.200 0.036 0.000 0.878 125 S HN 0.219 nan 8.310 nan 0.000 0.493 126 N N 0.790 119.573 118.700 0.139 0.000 2.519 126 N HA 0.439 5.179 4.740 -0.000 0.000 0.291 126 N C -0.526 175.174 175.510 0.317 0.000 1.107 126 N CA -0.286 52.896 53.050 0.220 0.000 0.904 126 N CB 1.992 40.616 38.487 0.228 0.000 1.500 126 N HN 0.114 nan 8.380 nan 0.000 0.510 127 I N 0.670 121.321 120.570 0.136 0.000 4.139 127 I HA 0.109 4.279 4.170 -0.000 0.000 0.320 127 I C 0.086 176.067 176.117 -0.228 0.000 1.290 127 I CA 0.440 61.703 61.300 -0.061 0.000 1.253 127 I CB 0.566 38.537 38.000 -0.049 0.000 1.122 127 I HN 0.069 nan 8.210 nan 0.000 0.421 128 K N 2.692 123.071 120.400 -0.036 0.000 2.231 128 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 128 K C -1.226 175.435 176.600 0.102 0.000 1.108 128 K CA -0.167 56.095 56.287 -0.041 0.000 0.997 128 K CB 0.284 32.791 32.500 0.011 0.000 1.549 128 K HN 0.054 nan 8.250 nan 0.000 0.419 129 F N -1.708 118.241 119.950 -0.002 0.000 2.773 129 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 129 F C -1.592 174.202 175.800 -0.010 0.000 1.160 129 F CA -1.332 56.664 58.000 -0.007 0.000 0.920 129 F CB 0.783 39.780 39.000 -0.005 0.000 1.323 129 F HN -0.113 nan 8.300 nan 0.000 0.457 130 V N 0.430 120.554 119.914 0.351 0.000 3.007 130 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 130 V C -0.531 175.680 176.094 0.195 0.000 1.120 130 V CA -0.781 61.635 62.300 0.193 0.000 0.980 130 V CB 2.119 33.969 31.823 0.045 0.000 1.033 130 V HN 0.990 nan 8.190 nan 0.000 0.429 131 T N 3.244 117.887 114.554 0.148 0.000 2.856 131 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 131 T C 1.345 176.057 174.700 0.020 0.000 0.980 131 T CA -0.258 61.901 62.100 0.098 0.000 1.091 131 T CB 0.901 69.845 68.868 0.127 0.000 0.936 131 T HN 0.500 nan 8.240 nan 0.000 0.503 132 L N 2.774 123.979 121.223 -0.030 0.000 2.043 132 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 132 L C 2.814 179.650 176.870 -0.056 0.000 1.075 132 L CA 1.722 56.508 54.840 -0.091 0.000 0.752 132 L CB -0.877 41.117 42.059 -0.107 0.000 0.891 132 L HN 0.866 nan 8.230 nan 0.000 0.432 133 G N -0.416 108.370 108.800 -0.022 0.000 2.440 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 133 G C 1.407 176.481 174.900 0.290 0.000 1.154 133 G CA 0.682 45.877 45.100 0.157 0.000 0.767 133 G HN 0.442 nan 8.290 nan 0.000 0.552 134 E N 0.032 120.330 120.200 0.163 0.000 2.051 134 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 134 E C 2.544 179.190 176.600 0.077 0.000 0.991 134 E CA 0.671 57.142 56.400 0.118 0.000 0.799 134 E CB -0.168 29.576 29.700 0.072 0.000 0.748 134 E HN 0.491 nan 8.360 nan 0.000 0.449 135 I N 1.086 121.666 120.570 0.017 0.000 2.163 135 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 135 I C 2.401 178.535 176.117 0.028 0.000 1.085 135 I CA 1.042 62.316 61.300 -0.043 0.000 1.347 135 I CB -0.268 37.610 38.000 -0.203 0.000 1.044 135 I HN 0.007 nan 8.210 nan 0.000 0.408 136 S N 0.186 115.937 115.700 0.084 0.000 2.399 136 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 136 S C 1.790 176.512 174.600 0.204 0.000 1.022 136 S CA 1.148 59.447 58.200 0.166 0.000 0.983 136 S CB -0.301 63.041 63.200 0.238 0.000 0.803 136 S HN 0.479 nan 8.310 nan 0.000 0.480 137 E N 0.770 121.098 120.200 0.213 0.000 2.106 137 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 137 E C 2.029 178.676 176.600 0.079 0.000 0.984 137 E CA 1.387 57.865 56.400 0.130 0.000 0.806 137 E CB -0.331 29.427 29.700 0.097 0.000 0.750 137 E HN 0.393 nan 8.360 nan 0.000 0.458 138 T N 1.757 116.353 114.554 0.070 0.000 2.777 138 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 138 T C 1.867 176.600 174.700 0.056 0.000 1.040 138 T CA 0.682 62.811 62.100 0.048 0.000 1.141 138 T CB -0.110 68.778 68.868 0.034 0.000 0.868 138 T HN 0.103 nan 8.240 nan 0.000 0.444 139 L N 0.320 121.587 121.223 0.074 0.000 2.450 139 L HA 0.081 4.421 4.340 -0.000 0.000 0.224 139 L C 2.067 178.985 176.870 0.081 0.000 1.149 139 L CA 0.892 55.783 54.840 0.085 0.000 0.816 139 L CB -0.622 41.505 42.059 0.114 0.000 0.932 139 L HN 0.568 nan 8.230 nan 0.000 0.449 140 G N -0.829 108.016 108.800 0.076 0.000 2.179 140 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 140 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 140 G C 0.428 175.373 174.900 0.076 0.000 0.990 140 G CA -0.113 45.025 45.100 0.063 0.000 0.646 140 G HN 0.498 nan 8.290 nan 0.000 0.517 141 A N -0.039 122.849 122.820 0.114 0.000 2.492 141 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 141 A C 0.693 178.331 177.584 0.091 0.000 1.078 141 A CA 0.572 52.699 52.037 0.151 0.000 0.773 141 A CB 0.201 19.363 19.000 0.270 0.000 1.023 141 A HN 0.592 nan 8.150 nan 0.000 0.504 142 N N 0.847 119.596 118.700 0.083 0.000 2.437 142 N HA 0.043 4.783 4.740 -0.000 0.000 0.243 142 N C -0.369 175.046 175.510 -0.159 0.000 1.041 142 N CA -0.125 52.914 53.050 -0.018 0.000 0.940 142 N CB 0.500 38.997 38.487 0.017 0.000 1.133 142 N HN 0.599 nan 8.380 nan 0.000 0.506 143 K N 2.873 123.015 120.400 -0.431 0.000 1.916 143 K HA -0.073 4.247 4.320 -0.000 0.000 0.229 143 K C 0.608 176.784 176.600 -0.708 0.000 1.141 143 K CA 0.363 56.001 56.287 -1.082 0.000 1.235 143 K CB -0.214 31.737 32.500 -0.916 0.000 1.022 143 K HN 0.362 nan 8.250 nan 0.000 0.309 144 T N 4.536 118.875 114.554 -0.360 0.000 3.312 144 T HA 0.171 4.521 4.350 -0.000 0.000 0.251 144 T C -0.853 173.966 174.700 0.198 0.000 1.012 144 T CA -0.559 61.552 62.100 0.018 0.000 0.925 144 T CB -0.134 68.844 68.868 0.184 0.000 1.049 144 T HN 0.621 nan 8.240 nan 0.000 0.583 145 W N 0.000 121.315 121.300 0.024 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.361 57.345 0.026 0.000 1.226 145 W CB 0.000 29.480 29.460 0.033 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535