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 3cqp_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGCTSAG PHFNPLXXXX XXXXXXXXHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGXXXX XXXXXXGNAG SRLACGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.761 174.700 0.102 0.000 1.109 2 T CA 0.000 62.142 62.100 0.069 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 K N 1.189 121.646 120.400 0.095 0.000 2.422 3 K HA 0.902 5.222 4.320 -0.000 0.000 0.251 3 K C -0.849 175.807 176.600 0.094 0.000 0.933 3 K CA -1.008 55.355 56.287 0.126 0.000 0.798 3 K CB 2.911 35.486 32.500 0.125 0.000 1.238 3 K HN 0.768 nan 8.250 nan 0.000 0.428 4 A N 1.306 124.208 122.820 0.137 0.000 2.527 4 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 4 A C -1.590 176.120 177.584 0.209 0.000 1.117 4 A CA -0.735 51.365 52.037 0.105 0.000 0.723 4 A CB 2.062 21.031 19.000 -0.052 0.000 1.313 4 A HN 0.401 nan 8.150 nan 0.000 0.411 5 V N -0.833 119.175 119.914 0.157 0.000 3.087 5 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 5 V C -1.523 174.654 176.094 0.139 0.000 1.187 5 V CA -0.277 62.104 62.300 0.135 0.000 0.999 5 V CB 1.876 33.706 31.823 0.011 0.000 1.049 5 V HN 1.695 nan 8.190 nan 0.000 0.431 6 C N 5.021 124.401 119.300 0.133 0.000 2.551 6 C HA 0.754 5.214 4.460 -0.000 0.000 0.332 6 C C -0.898 174.117 174.990 0.042 0.000 1.139 6 C CA -0.344 58.739 59.018 0.108 0.000 1.328 6 C CB 0.895 28.766 27.740 0.219 0.000 1.903 6 C HN 0.800 nan 8.230 nan 0.000 0.459 7 V N 7.566 127.491 119.914 0.019 0.000 2.348 7 V HA 0.336 4.456 4.120 -0.000 0.000 0.270 7 V C 0.120 176.217 176.094 0.005 0.000 1.037 7 V CA -0.129 62.172 62.300 0.002 0.000 0.872 7 V CB 1.052 32.871 31.823 -0.006 0.000 1.002 7 V HN 0.736 nan 8.190 nan 0.000 0.464 8 L N 6.580 127.807 121.223 0.006 0.000 2.281 8 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 8 L C 0.226 177.089 176.870 -0.012 0.000 1.074 8 L CA 0.023 54.866 54.840 0.005 0.000 0.817 8 L CB 0.568 42.641 42.059 0.023 0.000 1.168 8 L HN 0.573 nan 8.230 nan 0.000 0.434 9 K N 1.991 122.379 120.400 -0.019 0.000 2.482 9 K HA 0.827 5.147 4.320 -0.000 0.000 0.257 9 K C -0.354 176.227 176.600 -0.031 0.000 0.969 9 K CA -0.808 55.464 56.287 -0.024 0.000 0.842 9 K CB 2.711 35.199 32.500 -0.020 0.000 1.359 9 K HN 0.676 nan 8.250 nan 0.000 0.441 10 G N -0.049 108.732 108.800 -0.032 0.000 2.782 10 G HA2 0.188 4.148 3.960 -0.000 0.000 0.304 10 G HA3 0.188 4.148 3.960 -0.000 0.000 0.304 10 G C -0.881 174.003 174.900 -0.027 0.000 1.315 10 G CA -0.540 44.540 45.100 -0.034 0.000 0.791 10 G HN 0.661 nan 8.290 nan 0.000 0.519 11 D N -0.675 119.710 120.400 -0.025 0.000 2.340 11 D HA 0.295 4.935 4.640 -0.000 0.000 0.217 11 D C 1.011 177.301 176.300 -0.017 0.000 1.081 11 D CA 0.468 54.457 54.000 -0.019 0.000 0.842 11 D CB 0.471 41.261 40.800 -0.016 0.000 0.934 11 D HN 0.599 nan 8.370 nan 0.000 0.511 12 G N 0.965 109.753 108.800 -0.020 0.000 3.119 12 G HA2 0.437 4.397 3.960 -0.000 0.000 0.206 12 G HA3 0.437 4.397 3.960 -0.000 0.000 0.206 12 G C -1.712 173.175 174.900 -0.022 0.000 1.313 12 G CA -0.801 44.288 45.100 -0.018 0.000 1.010 12 G HN -0.042 nan 8.290 nan 0.000 0.578 13 P HA 0.134 nan 4.420 nan 0.000 0.240 13 P C 0.315 177.593 177.300 -0.036 0.000 1.190 13 P CA 0.030 63.115 63.100 -0.026 0.000 0.781 13 P CB 0.217 31.904 31.700 -0.022 0.000 0.931 14 V N 2.792 122.679 119.914 -0.045 0.000 2.521 14 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 14 V C 0.511 176.575 176.094 -0.049 0.000 1.034 14 V CA 0.390 62.653 62.300 -0.061 0.000 1.045 14 V CB -0.228 31.547 31.823 -0.080 0.000 0.974 14 V HN 0.335 nan 8.190 nan 0.000 0.480 15 Q N 3.928 123.698 119.800 -0.049 0.000 2.472 15 Q HA 0.815 5.155 4.340 -0.000 0.000 0.281 15 Q C -0.613 175.364 176.000 -0.039 0.000 0.997 15 Q CA -0.735 55.046 55.803 -0.037 0.000 0.828 15 Q CB 2.541 31.261 28.738 -0.030 0.000 1.443 15 Q HN 0.819 nan 8.270 nan 0.000 0.390 16 G N 0.741 109.524 108.800 -0.030 0.000 2.495 16 G HA2 0.572 4.532 3.960 -0.000 0.000 0.294 16 G HA3 0.572 4.532 3.960 -0.000 0.000 0.294 16 G C -1.833 173.048 174.900 -0.031 0.000 1.397 16 G CA -0.846 44.234 45.100 -0.035 0.000 0.790 16 G HN 0.579 nan 8.290 nan 0.000 0.486 17 I N 0.699 121.237 120.570 -0.052 0.000 2.499 17 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 17 I C -0.930 175.107 176.117 -0.133 0.000 1.048 17 I CA -0.832 60.424 61.300 -0.073 0.000 1.062 17 I CB 2.092 40.045 38.000 -0.079 0.000 1.238 17 I HN 0.162 nan 8.210 nan 0.000 0.426 18 I N 5.534 126.014 120.570 -0.150 0.000 2.436 18 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 18 I C -0.458 175.363 176.117 -0.493 0.000 1.010 18 I CA -0.641 60.476 61.300 -0.306 0.000 1.098 18 I CB 1.664 39.565 38.000 -0.166 0.000 1.266 18 I HN 0.536 nan 8.210 nan 0.000 0.434 19 N N 5.761 123.938 118.700 -0.871 0.000 2.417 19 N HA 0.605 5.345 4.740 -0.000 0.000 0.300 19 N C -1.279 173.600 175.510 -1.051 0.000 1.102 19 N CA -0.284 52.157 53.050 -1.016 0.000 0.886 19 N CB 2.237 39.639 38.487 -1.808 0.000 1.203 19 N HN 0.227 nan 8.380 nan 0.000 0.496 20 F N 0.126 119.885 119.950 -0.318 0.000 2.547 20 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 20 F C 0.375 176.261 175.800 0.144 0.000 1.121 20 F CA -0.769 57.229 58.000 -0.004 0.000 0.911 20 F CB 2.042 41.049 39.000 0.012 0.000 1.179 20 F HN 0.330 nan 8.300 nan 0.000 0.443 21 E N 2.466 122.960 120.200 0.490 0.000 2.275 21 E HA 0.346 4.696 4.350 -0.000 0.000 0.270 21 E C -1.705 175.052 176.600 0.261 0.000 0.882 21 E CA -0.690 55.938 56.400 0.379 0.000 0.758 21 E CB 1.991 31.962 29.700 0.451 0.000 1.195 21 E HN 0.728 nan 8.360 nan 0.000 0.419 22 Q N 4.655 124.566 119.800 0.183 0.000 2.414 22 Q HA 0.242 4.582 4.340 -0.000 0.000 0.256 22 Q C -0.172 175.886 176.000 0.096 0.000 0.974 22 Q CA -0.340 55.543 55.803 0.133 0.000 0.723 22 Q CB 1.032 29.844 28.738 0.123 0.000 1.281 22 Q HN 0.567 nan 8.270 nan 0.000 0.470 23 K N 1.156 121.603 120.400 0.080 0.000 2.148 23 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 23 K C -0.006 176.622 176.600 0.047 0.000 1.050 23 K CA 0.889 57.210 56.287 0.058 0.000 0.942 23 K CB 0.425 32.951 32.500 0.043 0.000 0.724 23 K HN 0.468 nan 8.250 nan 0.000 0.446 24 E N -0.131 120.098 120.200 0.048 0.000 2.222 24 E HA 0.063 4.413 4.350 -0.000 0.000 0.267 24 E C 0.366 176.993 176.600 0.044 0.000 0.884 24 E CA -0.109 56.315 56.400 0.040 0.000 0.764 24 E CB 2.015 31.735 29.700 0.033 0.000 1.169 24 E HN 0.034 nan 8.360 nan 0.000 0.413 25 S N 1.758 117.479 115.700 0.035 0.000 2.419 25 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 25 S C 1.035 175.656 174.600 0.034 0.000 1.016 25 S CA 1.115 59.335 58.200 0.033 0.000 0.974 25 S CB -0.026 63.187 63.200 0.021 0.000 0.786 25 S HN 0.511 nan 8.310 nan 0.000 0.492 26 N N 1.034 119.753 118.700 0.032 0.000 2.230 26 N HA 0.229 4.969 4.740 -0.000 0.000 0.202 26 N C 0.577 176.112 175.510 0.042 0.000 1.119 26 N CA 0.165 53.234 53.050 0.032 0.000 0.851 26 N CB 0.415 38.916 38.487 0.022 0.000 0.990 26 N HN 0.549 nan 8.380 nan 0.000 0.497 27 G N 1.015 109.844 108.800 0.048 0.000 2.705 27 G HA2 0.439 4.399 3.960 -0.000 0.000 0.299 27 G HA3 0.439 4.399 3.960 -0.000 0.000 0.299 27 G C -2.718 172.224 174.900 0.069 0.000 1.315 27 G CA -0.836 44.296 45.100 0.052 0.000 1.045 27 G HN -0.064 nan 8.290 nan 0.000 0.517 28 P HA 0.295 nan 4.420 nan 0.000 0.274 28 P C -0.532 176.835 177.300 0.113 0.000 1.231 28 P CA -0.300 62.853 63.100 0.088 0.000 0.790 28 P CB 1.563 33.309 31.700 0.075 0.000 0.951 29 V N 3.224 123.225 119.914 0.145 0.000 2.406 29 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 29 V C 0.887 177.110 176.094 0.215 0.000 1.043 29 V CA -0.427 61.992 62.300 0.198 0.000 0.915 29 V CB 0.430 32.398 31.823 0.242 0.000 0.988 29 V HN 0.437 nan 8.190 nan 0.000 0.466 30 K N 3.602 124.145 120.400 0.237 0.000 2.297 30 K HA 0.520 4.840 4.320 -0.000 0.000 0.286 30 K C -0.905 175.928 176.600 0.387 0.000 1.053 30 K CA -0.286 56.157 56.287 0.261 0.000 0.940 30 K CB 1.421 34.033 32.500 0.187 0.000 1.019 30 K HN 0.477 nan 8.250 nan 0.000 0.475 31 V N 4.387 124.483 119.914 0.303 0.000 2.407 31 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 31 V C -0.978 175.255 176.094 0.232 0.000 1.018 31 V CA -0.832 61.537 62.300 0.116 0.000 0.842 31 V CB 0.401 32.266 31.823 0.071 0.000 0.996 31 V HN 0.928 nan 8.190 nan 0.000 0.426 32 W N 3.727 124.919 121.300 -0.180 0.000 3.213 32 W HA 0.925 5.585 4.660 -0.000 0.000 0.318 32 W C -0.172 176.272 176.519 -0.125 0.000 1.248 32 W CA -0.036 57.238 57.345 -0.119 0.000 1.187 32 W CB 1.350 30.767 29.460 -0.072 0.000 1.403 32 W HN 0.986 nan 8.180 nan 0.000 0.556 33 G N 1.024 109.793 108.800 -0.051 0.000 2.368 33 G HA2 0.539 4.499 3.960 -0.000 0.000 0.269 33 G HA3 0.539 4.499 3.960 -0.000 0.000 0.269 33 G C -1.141 173.724 174.900 -0.059 0.000 1.291 33 G CA -0.248 44.772 45.100 -0.133 0.000 0.903 33 G HN 1.612 nan 8.290 nan 0.000 0.483 34 S N -1.236 114.417 115.700 -0.078 0.000 2.556 34 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 34 S C -1.150 173.401 174.600 -0.082 0.000 1.135 34 S CA -0.781 57.375 58.200 -0.072 0.000 0.858 34 S CB 1.981 65.156 63.200 -0.041 0.000 1.114 34 S HN 1.007 nan 8.310 nan 0.000 0.468 35 I N 1.432 121.944 120.570 -0.096 0.000 2.498 35 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 35 I C -0.425 175.638 176.117 -0.089 0.000 1.032 35 I CA -0.682 60.563 61.300 -0.093 0.000 1.073 35 I CB 2.223 40.149 38.000 -0.123 0.000 1.251 35 I HN 0.589 nan 8.210 nan 0.000 0.426 36 K N 2.987 123.343 120.400 -0.072 0.000 2.238 36 K HA 0.728 5.048 4.320 -0.000 0.000 0.239 36 K C 0.676 177.234 176.600 -0.070 0.000 0.987 36 K CA -0.605 55.644 56.287 -0.063 0.000 0.857 36 K CB 1.624 34.098 32.500 -0.044 0.000 1.154 36 K HN 0.852 nan 8.250 nan 0.000 0.439 37 G N 0.526 109.290 108.800 -0.059 0.000 2.143 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 37 G C -0.136 174.722 174.900 -0.071 0.000 0.981 37 G CA -0.081 44.987 45.100 -0.053 0.000 0.665 37 G HN 0.316 nan 8.290 nan 0.000 0.528 38 L N 1.270 122.430 121.223 -0.105 0.000 2.421 38 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 38 L C 1.546 178.406 176.870 -0.016 0.000 1.122 38 L CA -0.256 54.488 54.840 -0.160 0.000 0.804 38 L CB 0.999 42.833 42.059 -0.375 0.000 1.150 38 L HN 0.342 nan 8.230 nan 0.000 0.457 39 T N -1.817 112.794 114.554 0.096 0.000 2.918 39 T HA 0.110 4.460 4.350 -0.000 0.000 0.302 39 T C 0.021 174.852 174.700 0.218 0.000 1.045 39 T CA -0.781 61.410 62.100 0.153 0.000 1.114 39 T CB 0.915 69.877 68.868 0.158 0.000 0.965 39 T HN 0.622 nan 8.240 nan 0.000 0.540 40 E N 1.003 121.267 120.200 0.106 0.000 2.465 40 E HA 0.384 4.734 4.350 -0.000 0.000 0.260 40 E C 0.794 177.429 176.600 0.059 0.000 0.980 40 E CA 0.903 57.350 56.400 0.077 0.000 0.927 40 E CB -0.492 29.229 29.700 0.035 0.000 0.934 40 E HN 1.125 nan 8.360 nan 0.000 0.459 41 G N 2.573 111.402 108.800 0.049 0.000 2.352 41 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.324 41 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.324 41 G C -0.987 173.875 174.900 -0.063 0.000 1.249 41 G CA -0.605 44.478 45.100 -0.028 0.000 1.053 41 G HN 0.551 nan 8.290 nan 0.000 0.492 42 L N 1.464 122.597 121.223 -0.150 0.000 2.349 42 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 42 L C 0.211 176.878 176.870 -0.338 0.000 1.115 42 L CA -0.534 54.226 54.840 -0.133 0.000 0.820 42 L CB 0.895 42.909 42.059 -0.075 0.000 1.135 42 L HN 0.532 nan 8.230 nan 0.000 0.445 43 H N 1.827 120.898 119.070 0.001 0.000 2.689 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.346 43 H C 0.049 175.401 175.328 0.040 0.000 1.037 43 H CA -0.711 55.353 56.048 0.026 0.000 1.234 43 H CB 1.977 31.751 29.762 0.020 0.000 1.572 43 H HN 0.763 nan 8.280 nan 0.000 0.524 44 G N 1.783 110.660 108.800 0.127 0.000 2.321 44 G HA2 0.108 4.068 3.960 -0.000 0.000 0.237 44 G HA3 0.108 4.068 3.960 -0.000 0.000 0.237 44 G C -0.877 174.048 174.900 0.041 0.000 1.282 44 G CA 0.263 45.339 45.100 -0.039 0.000 0.886 44 G HN 0.396 nan 8.290 nan 0.000 0.528 45 F N 2.809 122.524 119.950 -0.391 0.000 2.828 45 F HA 0.445 4.972 4.527 -0.000 0.000 0.355 45 F C -0.400 175.365 175.800 -0.057 0.000 1.200 45 F CA -0.985 56.934 58.000 -0.135 0.000 1.062 45 F CB 0.998 39.997 39.000 -0.001 0.000 1.351 45 F HN 0.627 nan 8.300 nan 0.000 0.504 46 H N 3.058 122.146 119.070 0.029 0.000 2.851 46 H HA 0.643 5.199 4.556 -0.000 0.000 0.372 46 H C -1.137 174.222 175.328 0.053 0.000 1.158 46 H CA -1.496 54.608 56.048 0.095 0.000 1.159 46 H CB 2.373 32.269 29.762 0.224 0.000 1.757 46 H HN 0.201 nan 8.280 nan 0.000 0.546 47 V N 3.305 123.334 119.914 0.191 0.000 2.432 47 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 47 V C 0.311 176.505 176.094 0.167 0.000 1.046 47 V CA -0.264 62.114 62.300 0.130 0.000 0.945 47 V CB 0.193 32.055 31.823 0.065 0.000 0.992 47 V HN 0.723 nan 8.190 nan 0.000 0.471 48 H N 2.638 121.745 119.070 0.062 0.000 2.508 48 H HA 0.247 4.803 4.556 -0.000 0.000 0.344 48 H C 0.852 176.123 175.328 -0.095 0.000 1.192 48 H CA -0.466 55.610 56.048 0.047 0.000 1.290 48 H CB 2.183 31.978 29.762 0.054 0.000 1.571 48 H HN 0.739 nan 8.280 nan 0.000 0.555 49 E N 1.560 121.697 120.200 -0.105 0.000 2.077 49 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 49 E C -0.455 175.806 176.600 -0.564 0.000 0.989 49 E CA 1.091 57.227 56.400 -0.440 0.000 0.800 49 E CB 0.268 29.483 29.700 -0.809 0.000 0.746 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 F N -0.858 119.107 119.950 0.025 0.000 2.469 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.332 50 F C 0.943 176.724 175.800 -0.033 0.000 1.103 50 F CA -0.841 57.151 58.000 -0.014 0.000 0.979 50 F CB 1.792 40.799 39.000 0.011 0.000 1.137 50 F HN -0.165 nan 8.300 nan 0.000 0.463 51 G N 1.086 109.963 108.800 0.129 0.000 3.574 51 G HA2 0.066 4.026 3.960 -0.000 0.000 0.262 51 G HA3 0.066 4.026 3.960 -0.000 0.000 0.262 51 G C -0.694 174.237 174.900 0.053 0.000 1.231 51 G CA -0.134 44.993 45.100 0.045 0.000 1.608 51 G HN 0.495 nan 8.290 nan 0.000 0.628 52 D N 0.341 120.793 120.400 0.088 0.000 2.427 52 D HA 0.193 4.833 4.640 -0.000 0.000 0.226 52 D C 0.197 176.512 176.300 0.025 0.000 1.076 52 D CA -0.615 53.409 54.000 0.040 0.000 0.849 52 D CB 0.877 41.688 40.800 0.018 0.000 1.052 52 D HN -0.022 nan 8.370 nan 0.000 0.515 53 N N 1.384 120.087 118.700 0.004 0.000 2.238 53 N HA -0.012 4.728 4.740 -0.000 0.000 0.222 53 N C 1.395 176.898 175.510 -0.011 0.000 1.133 53 N CA 0.132 53.178 53.050 -0.005 0.000 0.854 53 N CB 0.646 39.127 38.487 -0.010 0.000 1.041 53 N HN 0.481 nan 8.380 nan 0.000 0.510 54 T N -2.974 111.572 114.554 -0.012 0.000 2.962 54 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 54 T C 1.172 175.863 174.700 -0.015 0.000 1.088 54 T CA 0.875 62.966 62.100 -0.016 0.000 1.127 54 T CB 0.040 68.895 68.868 -0.022 0.000 0.883 54 T HN 0.086 nan 8.240 nan 0.000 0.493 55 A N 0.318 123.130 122.820 -0.013 0.000 2.749 55 A HA 0.750 5.069 4.320 -0.000 0.000 0.299 55 A C 1.273 178.849 177.584 -0.014 0.000 1.105 55 A CA 0.044 52.074 52.037 -0.012 0.000 0.987 55 A CB -0.774 18.221 19.000 -0.009 0.000 1.180 55 A HN 1.105 nan 8.150 nan 0.000 0.528 56 G N -0.568 108.221 108.800 -0.017 0.000 2.550 56 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.277 56 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.277 56 G C 1.089 175.969 174.900 -0.033 0.000 1.190 56 G CA 0.212 45.297 45.100 -0.025 0.000 0.971 56 G HN 0.861 nan 8.290 nan 0.000 0.559 57 C N 0.581 119.849 119.300 -0.052 0.000 2.481 57 C HA 0.180 4.640 4.460 -0.000 0.000 0.275 57 C C 3.104 178.050 174.990 -0.073 0.000 1.419 57 C CA 1.720 60.686 59.018 -0.087 0.000 1.773 57 C CB -1.521 26.137 27.740 -0.136 0.000 1.862 57 C HN 0.826 nan 8.230 nan 0.000 0.530 58 T N 1.795 116.328 114.554 -0.035 0.000 2.788 58 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 58 T C 1.867 176.586 174.700 0.030 0.000 1.044 58 T CA 2.010 64.108 62.100 -0.004 0.000 1.139 58 T CB -0.352 68.518 68.868 0.004 0.000 0.867 58 T HN 0.763 nan 8.240 nan 0.000 0.454 59 S N 1.297 117.013 115.700 0.027 0.000 2.607 59 S HA 0.336 4.806 4.470 -0.000 0.000 0.224 59 S C 2.102 176.782 174.600 0.133 0.000 0.969 59 S CA 0.342 58.573 58.200 0.052 0.000 0.927 59 S CB -0.293 62.914 63.200 0.011 0.000 0.772 59 S HN 0.485 nan 8.310 nan 0.000 0.533 60 A N 1.501 124.391 122.820 0.116 0.000 2.168 60 A HA 0.487 4.807 4.320 -0.000 0.000 0.215 60 A C 1.614 179.393 177.584 0.325 0.000 1.152 60 A CA 0.688 52.830 52.037 0.176 0.000 0.716 60 A CB -1.275 17.738 19.000 0.021 0.000 0.794 60 A HN 1.366 nan 8.150 nan 0.000 0.465 61 G N -0.818 108.193 108.800 0.351 0.000 2.645 61 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G C -2.572 172.530 174.900 0.337 0.000 1.331 61 G CA -0.202 45.139 45.100 0.403 0.000 0.890 61 G HN 0.500 nan 8.290 nan 0.000 0.572 62 P HA 0.216 nan 4.420 nan 0.000 0.277 62 P C 0.024 177.280 177.300 -0.075 0.000 1.271 62 P CA -0.426 62.744 63.100 0.118 0.000 0.795 62 P CB 0.317 32.042 31.700 0.042 0.000 1.101 63 H N 0.018 118.790 119.070 -0.497 0.000 3.214 63 H HA -0.108 4.448 4.556 -0.000 0.000 0.291 63 H C -0.267 174.860 175.328 -0.334 0.000 0.926 63 H CA -0.508 55.120 56.048 -0.701 0.000 1.409 63 H CB -0.117 29.117 29.762 -0.881 0.000 1.406 63 H HN 0.195 nan 8.280 nan 0.000 0.561 64 F N 6.013 125.758 119.950 -0.343 0.000 2.541 64 F HA 0.049 4.576 4.527 -0.000 0.000 0.378 64 F C -0.138 175.519 175.800 -0.238 0.000 1.068 64 F CA 0.011 57.854 58.000 -0.262 0.000 1.199 64 F CB -0.035 38.846 39.000 -0.197 0.000 1.091 64 F HN 0.599 nan 8.300 nan 0.000 0.555 65 N N 8.241 126.571 118.700 -0.616 0.000 2.751 65 N HA 0.205 4.945 4.740 -0.000 0.000 0.238 65 N C -2.197 173.030 175.510 -0.472 0.000 1.351 65 N CA -1.058 51.671 53.050 -0.535 0.000 0.751 65 N CB 1.146 39.557 38.487 -0.127 0.000 1.342 65 N HN 0.361 nan 8.380 nan 0.000 0.540 66 P HA 0.033 nan 4.420 nan 0.000 0.233 66 P C 0.508 177.716 177.300 -0.153 0.000 1.167 66 P CA 0.278 63.212 63.100 -0.276 0.000 0.770 66 P CB 0.791 32.372 31.700 -0.199 0.000 0.837 81 V N 1.520 121.187 119.914 -0.410 0.000 2.343 81 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 81 V C 2.272 178.262 176.094 -0.174 0.000 1.051 81 V CA 2.597 64.669 62.300 -0.380 0.000 1.036 81 V CB -0.557 30.917 31.823 -0.582 0.000 0.654 81 V HN 1.046 nan 8.190 nan 0.000 0.451 82 G N -0.915 107.785 108.800 -0.166 0.000 2.776 82 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.209 82 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.209 82 G C 0.454 175.388 174.900 0.057 0.000 1.145 82 G CA -0.004 45.102 45.100 0.009 0.000 0.791 82 G HN 0.420 nan 8.290 nan 0.000 0.530 83 D N 0.637 121.018 120.400 -0.032 0.000 2.385 83 D HA 0.121 4.761 4.640 -0.000 0.000 0.260 83 D C 1.093 177.530 176.300 0.229 0.000 1.326 83 D CA 0.164 54.289 54.000 0.208 0.000 1.023 83 D CB 0.677 41.542 40.800 0.108 0.000 1.083 83 D HN 0.153 nan 8.370 nan 0.000 0.517 84 L N 2.661 124.081 121.223 0.329 0.000 2.667 84 L HA 0.185 4.525 4.340 -0.000 0.000 0.232 84 L C 1.386 178.448 176.870 0.320 0.000 1.138 84 L CA -0.203 54.808 54.840 0.285 0.000 0.921 84 L CB 0.067 42.278 42.059 0.253 0.000 1.180 84 L HN 0.326 nan 8.230 nan 0.000 0.487 85 R N -0.292 120.404 120.500 0.325 0.000 4.063 85 R HA -0.174 4.166 4.340 -0.000 0.000 0.274 85 R C -0.274 176.155 176.300 0.214 0.000 0.242 85 R CA 1.224 57.472 56.100 0.247 0.000 0.950 85 R CB -0.901 29.503 30.300 0.174 0.000 1.029 85 R HN 0.227 nan 8.270 nan 0.000 0.546 86 N N 0.639 119.436 118.700 0.162 0.000 2.229 86 N HA 0.469 5.209 4.740 -0.000 0.000 0.298 86 N C -0.923 174.616 175.510 0.047 0.000 1.114 86 N CA -0.153 52.962 53.050 0.108 0.000 0.776 86 N CB 2.473 40.997 38.487 0.061 0.000 1.501 86 N HN 0.353 nan 8.380 nan 0.000 0.474 87 V N -1.146 118.755 119.914 -0.021 0.000 2.713 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.307 87 V C 0.111 176.195 176.094 -0.017 0.000 1.052 87 V CA -0.343 61.878 62.300 -0.132 0.000 0.967 87 V CB 1.560 33.150 31.823 -0.387 0.000 1.019 87 V HN 0.559 nan 8.190 nan 0.000 0.459 88 T N 3.533 118.070 114.554 -0.028 0.000 2.772 88 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 88 T C 0.107 174.819 174.700 0.019 0.000 0.994 88 T CA 0.157 62.266 62.100 0.015 0.000 0.951 88 T CB 1.035 69.903 68.868 -0.001 0.000 0.933 88 T HN 1.306 nan 8.240 nan 0.000 0.447 89 A N 3.953 126.824 122.820 0.085 0.000 2.320 89 A HA 0.498 4.818 4.320 -0.000 0.000 0.287 89 A C 0.339 177.944 177.584 0.036 0.000 1.181 89 A CA -0.688 51.379 52.037 0.051 0.000 0.831 89 A CB 0.241 19.294 19.000 0.088 0.000 1.102 89 A HN 0.742 nan 8.150 nan 0.000 0.513 90 D N 1.156 121.562 120.400 0.010 0.000 2.414 90 D HA 0.060 4.700 4.640 -0.000 0.000 0.251 90 D C 1.077 177.383 176.300 0.011 0.000 1.252 90 D CA -0.250 53.755 54.000 0.007 0.000 0.999 90 D CB 0.731 41.530 40.800 -0.002 0.000 1.093 90 D HN 0.675 nan 8.370 nan 0.000 0.515 91 K N 0.317 120.722 120.400 0.008 0.000 2.211 91 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 91 K C 0.951 177.555 176.600 0.006 0.000 1.047 91 K CA 1.422 57.714 56.287 0.008 0.000 0.935 91 K CB 0.078 32.581 32.500 0.005 0.000 0.728 91 K HN 0.354 nan 8.250 nan 0.000 0.452 92 D N -1.136 119.264 120.400 0.001 0.000 2.349 92 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 92 D C 1.018 177.314 176.300 -0.006 0.000 1.029 92 D CA 0.822 54.820 54.000 -0.003 0.000 0.879 92 D CB -0.033 40.764 40.800 -0.005 0.000 0.906 92 D HN 0.362 nan 8.370 nan 0.000 0.528 93 G N -0.634 108.164 108.800 -0.003 0.000 2.162 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 93 G C 0.060 174.940 174.900 -0.033 0.000 0.976 93 G CA 0.307 45.401 45.100 -0.011 0.000 0.655 93 G HN 0.404 nan 8.290 nan 0.000 0.533 94 V N 0.712 120.609 119.914 -0.029 0.000 2.427 94 V HA 0.775 4.895 4.120 -0.000 0.000 0.286 94 V C 0.608 176.674 176.094 -0.046 0.000 1.034 94 V CA -0.183 62.092 62.300 -0.042 0.000 0.893 94 V CB 1.696 33.500 31.823 -0.032 0.000 0.982 94 V HN 1.107 nan 8.190 nan 0.000 0.452 95 A N 3.487 126.264 122.820 -0.073 0.000 2.258 95 A HA 0.560 4.880 4.320 -0.000 0.000 0.316 95 A C -0.369 177.161 177.584 -0.090 0.000 1.279 95 A CA -0.624 51.362 52.037 -0.085 0.000 0.876 95 A CB 0.199 19.122 19.000 -0.130 0.000 1.170 95 A HN 0.770 nan 8.150 nan 0.000 0.520 96 D N 2.093 122.455 120.400 -0.063 0.000 2.317 96 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 96 D C -0.339 175.919 176.300 -0.070 0.000 1.174 96 D CA 0.405 54.376 54.000 -0.048 0.000 0.866 96 D CB 1.595 42.383 40.800 -0.020 0.000 1.127 96 D HN 0.184 nan 8.370 nan 0.000 0.467 97 V N 2.002 121.872 119.914 -0.074 0.000 2.370 97 V HA 0.404 4.524 4.120 -0.000 0.000 0.283 97 V C 0.286 176.397 176.094 0.027 0.000 1.023 97 V CA -0.431 61.812 62.300 -0.095 0.000 0.857 97 V CB 1.611 33.306 31.823 -0.214 0.000 0.985 97 V HN 0.476 nan 8.190 nan 0.000 0.443 98 S N 5.982 121.702 115.700 0.034 0.000 2.673 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.256 98 S C -1.052 173.591 174.600 0.072 0.000 1.141 98 S CA -0.343 57.906 58.200 0.082 0.000 1.109 98 S CB 0.231 63.458 63.200 0.044 0.000 1.101 98 S HN 0.575 nan 8.310 nan 0.000 0.471 99 I N 3.071 123.709 120.570 0.113 0.000 2.647 99 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 99 I C -0.418 175.776 176.117 0.129 0.000 1.078 99 I CA -0.565 60.806 61.300 0.119 0.000 1.048 99 I CB 2.326 40.424 38.000 0.164 0.000 1.239 99 I HN 0.473 nan 8.210 nan 0.000 0.421 100 E N 3.955 124.218 120.200 0.105 0.000 2.155 100 E HA 0.340 4.690 4.350 -0.000 0.000 0.264 100 E C -1.633 175.032 176.600 0.108 0.000 0.886 100 E CA -0.588 55.875 56.400 0.105 0.000 0.752 100 E CB 2.300 32.042 29.700 0.070 0.000 1.133 100 E HN 0.418 nan 8.360 nan 0.000 0.414 101 D N 0.872 121.350 120.400 0.129 0.000 2.649 101 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 101 D C -0.027 176.337 176.300 0.107 0.000 1.112 101 D CA -0.455 53.615 54.000 0.117 0.000 0.850 101 D CB 1.232 42.117 40.800 0.142 0.000 1.399 101 D HN 0.261 nan 8.370 nan 0.000 0.503 102 S N 1.635 117.384 115.700 0.081 0.000 2.575 102 S HA 0.159 4.629 4.470 -0.000 0.000 0.237 102 S C 0.867 175.510 174.600 0.072 0.000 0.975 102 S CA -0.353 57.895 58.200 0.079 0.000 0.960 102 S CB 0.354 63.593 63.200 0.065 0.000 0.822 102 S HN 0.288 nan 8.310 nan 0.000 0.472 103 V N 1.733 121.673 119.914 0.044 0.000 2.788 103 V HA 0.304 4.424 4.120 -0.000 0.000 0.241 103 V C 1.211 177.275 176.094 -0.049 0.000 1.083 103 V CA 0.378 62.653 62.300 -0.041 0.000 1.103 103 V CB -0.199 31.565 31.823 -0.098 0.000 0.800 103 V HN 0.728 nan 8.190 nan 0.000 0.476 104 I N -1.248 119.346 120.570 0.040 0.000 3.004 104 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 104 I C 0.101 176.311 176.117 0.155 0.000 1.144 104 I CA 0.499 61.863 61.300 0.107 0.000 1.353 104 I CB 0.924 39.000 38.000 0.128 0.000 1.417 104 I HN 0.094 nan 8.210 nan 0.000 0.602 105 S N 2.393 118.188 115.700 0.158 0.000 2.579 105 S HA 0.551 5.021 4.470 -0.000 0.000 0.272 105 S C 0.045 174.678 174.600 0.056 0.000 1.141 105 S CA -0.855 57.420 58.200 0.125 0.000 0.843 105 S CB 1.687 64.973 63.200 0.145 0.000 1.122 105 S HN 0.700 nan 8.310 nan 0.000 0.468 106 L N 1.730 122.977 121.223 0.040 0.000 2.607 106 L HA 0.390 4.730 4.340 -0.000 0.000 0.228 106 L C 0.231 177.099 176.870 -0.003 0.000 1.123 106 L CA 0.163 55.000 54.840 -0.006 0.000 0.890 106 L CB 0.393 42.461 42.059 0.014 0.000 1.103 106 L HN 0.364 nan 8.230 nan 0.000 0.468 107 S N -1.490 114.219 115.700 0.015 0.000 2.685 107 S HA 0.788 5.258 4.470 -0.000 0.000 0.282 107 S C 0.140 174.744 174.600 0.007 0.000 1.159 107 S CA -0.056 58.148 58.200 0.007 0.000 0.833 107 S CB 2.074 65.279 63.200 0.009 0.000 1.151 107 S HN 0.378 nan 8.310 nan 0.000 0.485 108 G N 1.529 110.325 108.800 -0.006 0.000 2.539 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 108 G C -0.173 174.714 174.900 -0.022 0.000 1.233 108 G CA 0.571 45.656 45.100 -0.026 0.000 0.936 108 G HN 0.670 nan 8.290 nan 0.000 0.571 109 D N -0.087 120.264 120.400 -0.082 0.000 2.249 109 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 109 D C 1.644 177.984 176.300 0.067 0.000 0.962 109 D CA 1.161 55.125 54.000 -0.061 0.000 0.860 109 D CB -0.105 40.603 40.800 -0.153 0.000 0.955 109 D HN 0.645 nan 8.370 nan 0.000 0.505 110 H N -0.481 118.644 119.070 0.091 0.000 2.567 110 H HA 0.184 4.740 4.556 -0.000 0.000 0.294 110 H C 0.362 175.802 175.328 0.187 0.000 1.050 110 H CA -0.772 55.371 56.048 0.158 0.000 1.168 110 H CB 0.177 29.989 29.762 0.083 0.000 1.422 110 H HN -0.018 nan 8.280 nan 0.000 0.562 111 C N 2.279 121.698 119.300 0.197 0.000 2.648 111 C HA 0.044 4.504 4.460 -0.000 0.000 0.415 111 C C 1.984 176.928 174.990 -0.076 0.000 1.366 111 C CA -0.247 58.800 59.018 0.048 0.000 1.756 111 C CB -1.491 26.248 27.740 -0.001 0.000 2.549 111 C HN 0.746 nan 8.230 nan 0.000 0.597 112 I N 4.321 124.802 120.570 -0.148 0.000 3.956 112 I HA 0.358 4.528 4.170 -0.000 0.000 0.333 112 I C 0.509 176.428 176.117 -0.330 0.000 1.302 112 I CA -0.106 61.006 61.300 -0.314 0.000 1.122 112 I CB -0.298 37.538 38.000 -0.273 0.000 1.013 112 I HN 0.465 nan 8.210 nan 0.000 0.405 113 I N 3.513 123.935 120.570 -0.248 0.000 2.618 113 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 113 I C 1.486 177.497 176.117 -0.177 0.000 1.146 113 I CA 1.349 62.524 61.300 -0.209 0.000 1.425 113 I CB 0.626 38.541 38.000 -0.142 0.000 1.383 113 I HN 0.550 nan 8.210 nan 0.000 0.562 114 G N 5.063 113.771 108.800 -0.153 0.000 2.176 114 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.253 114 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.253 114 G C 0.417 175.242 174.900 -0.124 0.000 0.979 114 G CA -0.257 44.776 45.100 -0.111 0.000 0.641 114 G HN 0.600 nan 8.290 nan 0.000 0.530 115 R N -0.526 119.857 120.500 -0.195 0.000 2.719 115 R HA 0.708 5.048 4.340 -0.000 0.000 0.233 115 R C -0.529 175.694 176.300 -0.129 0.000 1.257 115 R CA -0.329 55.648 56.100 -0.205 0.000 1.109 115 R CB 0.621 30.678 30.300 -0.406 0.000 1.447 115 R HN 0.113 nan 8.270 nan 0.000 0.537 116 T N 1.528 116.037 114.554 -0.076 0.000 2.797 116 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 116 T C -0.900 173.801 174.700 0.002 0.000 0.991 116 T CA -0.602 61.484 62.100 -0.024 0.000 0.979 116 T CB 1.175 70.047 68.868 0.007 0.000 0.943 116 T HN 0.158 nan 8.240 nan 0.000 0.444 117 L N 4.990 126.208 121.223 -0.008 0.000 2.292 117 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 117 L C -0.956 175.898 176.870 -0.027 0.000 1.065 117 L CA -0.147 54.683 54.840 -0.018 0.000 0.806 117 L CB 0.878 42.949 42.059 0.019 0.000 1.175 117 L HN 0.423 nan 8.230 nan 0.000 0.431 118 V N 5.602 125.497 119.914 -0.031 0.000 2.588 118 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 118 V C -0.644 175.429 176.094 -0.035 0.000 1.042 118 V CA -0.783 61.461 62.300 -0.093 0.000 0.877 118 V CB 1.990 33.666 31.823 -0.246 0.000 0.996 118 V HN 0.543 nan 8.190 nan 0.000 0.425 119 V N 4.825 124.723 119.914 -0.026 0.000 2.435 119 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 119 V C -0.429 175.614 176.094 -0.084 0.000 1.030 119 V CA -0.223 62.125 62.300 0.080 0.000 0.881 119 V CB 1.399 33.304 31.823 0.136 0.000 0.983 119 V HN 0.895 nan 8.190 nan 0.000 0.445 120 H N 3.784 122.907 119.070 0.087 0.000 2.525 120 H HA 0.302 4.858 4.556 -0.000 0.000 0.340 120 H C 0.663 176.107 175.328 0.194 0.000 1.168 120 H CA -0.008 56.096 56.048 0.094 0.000 1.247 120 H CB 2.108 31.907 29.762 0.062 0.000 1.568 120 H HN 0.848 nan 8.280 nan 0.000 0.536 121 E N 1.759 122.128 120.200 0.282 0.000 2.051 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 121 E C -0.306 176.410 176.600 0.193 0.000 0.991 121 E CA 1.164 57.707 56.400 0.238 0.000 0.799 121 E CB 0.367 30.151 29.700 0.141 0.000 0.748 121 E HN 0.435 nan 8.360 nan 0.000 0.449 122 K N -0.408 120.063 120.400 0.118 0.000 2.280 122 K HA 0.544 4.864 4.320 -0.000 0.000 0.234 122 K C -0.736 175.840 176.600 -0.041 0.000 1.028 122 K CA -0.542 55.738 56.287 -0.012 0.000 0.882 122 K CB 1.648 34.147 32.500 -0.001 0.000 1.194 122 K HN 0.069 nan 8.250 nan 0.000 0.458 123 A N 1.130 123.897 122.820 -0.088 0.000 2.425 123 A HA 0.034 4.354 4.320 -0.000 0.000 0.249 123 A C -0.381 177.188 177.584 -0.025 0.000 1.084 123 A CA -0.062 51.938 52.037 -0.062 0.000 0.781 123 A CB 0.123 19.083 19.000 -0.066 0.000 1.019 123 A HN 0.667 nan 8.150 nan 0.000 0.490 124 D N 1.407 121.809 120.400 0.003 0.000 2.339 124 D HA 0.104 4.744 4.640 -0.000 0.000 0.256 124 D C 0.342 176.663 176.300 0.035 0.000 1.214 124 D CA -0.178 53.844 54.000 0.037 0.000 0.877 124 D CB 0.853 41.737 40.800 0.141 0.000 1.111 124 D HN 0.516 nan 8.370 nan 0.000 0.478 125 D N 4.183 124.594 120.400 0.018 0.000 2.352 125 D HA -0.099 4.541 4.640 -0.000 0.000 0.232 125 D C 1.135 177.453 176.300 0.030 0.000 1.055 125 D CA -0.119 53.890 54.000 0.016 0.000 0.891 125 D CB -0.589 40.214 40.800 0.005 0.000 0.897 125 D HN 0.591 nan 8.370 nan 0.000 0.529 126 L N -1.833 119.421 121.223 0.052 0.000 4.001 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.413 126 L C 0.775 177.677 176.870 0.053 0.000 1.185 126 L CA 0.504 55.384 54.840 0.066 0.000 0.963 126 L CB -2.085 40.010 42.059 0.059 0.000 1.976 126 L HN 0.540 nan 8.230 nan 0.000 0.939 139 N N -0.900 117.760 118.700 -0.066 0.000 2.741 139 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 139 N C 1.430 176.910 175.510 -0.050 0.000 1.115 139 N CA 1.310 54.336 53.050 -0.041 0.000 0.724 139 N CB -1.091 37.383 38.487 -0.022 0.000 1.090 139 N HN 1.121 nan 8.380 nan 0.000 0.558 140 A N -0.418 122.338 122.820 -0.106 0.000 2.218 140 A HA 0.511 4.831 4.320 -0.000 0.000 0.209 140 A C 1.591 179.164 177.584 -0.018 0.000 1.168 140 A CA 1.531 53.486 52.037 -0.137 0.000 0.804 140 A CB -0.078 18.691 19.000 -0.386 0.000 0.834 140 A HN 1.194 nan 8.150 nan 0.000 0.482 141 G N -0.493 108.323 108.800 0.026 0.000 2.562 141 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.250 141 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.250 141 G C 0.206 175.245 174.900 0.231 0.000 1.269 141 G CA -0.165 44.999 45.100 0.107 0.000 0.919 141 G HN 0.931 nan 8.290 nan 0.000 0.574 142 S N 0.618 116.420 115.700 0.170 0.000 2.573 142 S HA 0.423 4.892 4.470 -0.000 0.000 0.277 142 S C 0.780 175.441 174.600 0.102 0.000 1.346 142 S CA 0.001 58.276 58.200 0.125 0.000 1.034 142 S CB 0.612 63.852 63.200 0.065 0.000 0.879 142 S HN 0.652 nan 8.310 nan 0.000 0.528 143 R N 1.875 122.353 120.500 -0.038 0.000 2.196 143 R HA 0.282 4.621 4.340 -0.000 0.000 0.340 143 R C 0.539 176.758 176.300 -0.135 0.000 1.043 143 R CA -0.280 55.676 56.100 -0.241 0.000 0.883 143 R CB 0.282 30.415 30.300 -0.279 0.000 1.078 143 R HN 0.589 nan 8.270 nan 0.000 0.462 144 L N 1.345 122.493 121.223 -0.125 0.000 2.168 144 L HA 0.243 4.583 4.340 -0.000 0.000 0.203 144 L C 0.820 177.645 176.870 -0.075 0.000 1.078 144 L CA 0.538 55.336 54.840 -0.070 0.000 0.780 144 L CB 0.052 42.080 42.059 -0.052 0.000 0.939 144 L HN 0.626 nan 8.230 nan 0.000 0.451 145 A N -0.890 121.875 122.820 -0.091 0.000 2.604 145 A HA 0.615 4.935 4.320 -0.000 0.000 0.295 145 A C -1.112 176.428 177.584 -0.074 0.000 1.067 145 A CA -0.559 51.437 52.037 -0.068 0.000 0.683 145 A CB 1.358 20.329 19.000 -0.047 0.000 1.281 145 A HN 0.280 nan 8.150 nan 0.000 0.407 146 C N -0.804 118.463 119.300 -0.056 0.000 3.321 146 C HA 1.060 5.520 4.460 -0.000 0.000 0.329 146 C C 0.086 175.061 174.990 -0.025 0.000 1.394 146 C CA -0.021 58.967 59.018 -0.051 0.000 1.291 146 C CB 1.225 28.911 27.740 -0.089 0.000 1.606 146 C HN 2.456 nan 8.230 nan 0.000 0.463 147 G N -0.144 108.648 108.800 -0.013 0.000 2.646 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 147 G C -1.644 173.251 174.900 -0.008 0.000 1.445 147 G CA -0.480 44.617 45.100 -0.005 0.000 0.814 147 G HN 1.306 nan 8.290 nan 0.000 0.495 148 V N 1.123 121.029 119.914 -0.013 0.000 2.583 148 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 148 V C 0.531 176.604 176.094 -0.036 0.000 1.051 148 V CA -0.329 61.953 62.300 -0.029 0.000 1.010 148 V CB 1.281 33.088 31.823 -0.026 0.000 0.988 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.374 124.894 120.570 -0.083 0.000 2.379 149 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 149 I C 0.959 177.006 176.117 -0.118 0.000 1.063 149 I CA 0.516 61.737 61.300 -0.131 0.000 1.351 149 I CB 0.576 38.382 38.000 -0.323 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.483 115.244 108.800 -0.065 0.000 2.454 150 G HA2 0.683 4.643 3.960 -0.000 0.000 0.329 150 G HA3 0.683 4.643 3.960 -0.000 0.000 0.329 150 G C -0.458 174.419 174.900 -0.038 0.000 1.177 150 G CA -0.811 44.260 45.100 -0.048 0.000 0.951 150 G HN 0.470 nan 8.290 nan 0.000 0.485 151 I N 1.156 121.708 120.570 -0.031 0.000 2.618 151 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 151 I C 0.911 177.031 176.117 0.005 0.000 1.146 151 I CA 0.174 61.465 61.300 -0.014 0.000 1.425 151 I CB 1.113 39.105 38.000 -0.013 0.000 1.383 151 I HN 0.504 nan 8.210 nan 0.000 0.562 152 A N 6.148 128.981 122.820 0.021 0.000 2.350 152 A HA 0.523 4.843 4.320 -0.000 0.000 0.318 152 A C -0.428 177.177 177.584 0.035 0.000 1.132 152 A CA -0.587 51.467 52.037 0.028 0.000 0.811 152 A CB 1.415 20.436 19.000 0.036 0.000 1.313 152 A HN 0.716 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481