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 2zky_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DAVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG 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 0.000 174.748 174.700 0.080 0.000 1.109 2 T CA 0.000 62.133 62.100 0.055 0.000 1.349 2 T CB 0.000 68.897 68.868 0.049 0.000 0.612 3 K N 1.499 121.945 120.400 0.076 0.000 2.527 3 K HA 0.871 5.191 4.320 -0.000 0.000 0.260 3 K C -1.164 175.485 176.600 0.083 0.000 0.937 3 K CA -0.994 55.356 56.287 0.106 0.000 0.826 3 K CB 2.427 34.991 32.500 0.106 0.000 1.359 3 K HN 0.660 nan 8.250 nan 0.000 0.434 4 A N 1.039 123.935 122.820 0.127 0.000 2.532 4 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 4 A C -1.595 176.101 177.584 0.187 0.000 1.143 4 A CA -0.770 51.314 52.037 0.078 0.000 0.728 4 A CB 2.073 21.023 19.000 -0.083 0.000 1.317 4 A HN 0.401 nan 8.150 nan 0.000 0.414 5 V N -1.235 118.762 119.914 0.138 0.000 3.204 5 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 5 V C -1.627 174.536 176.094 0.116 0.000 1.328 5 V CA -0.067 62.319 62.300 0.144 0.000 1.035 5 V CB 1.850 33.693 31.823 0.034 0.000 1.095 5 V HN 1.947 nan 8.190 nan 0.000 0.442 6 C N 4.388 123.751 119.300 0.105 0.000 2.811 6 C HA 0.774 5.234 4.460 -0.000 0.000 0.352 6 C C -1.200 173.803 174.990 0.021 0.000 1.098 6 C CA -0.287 58.776 59.018 0.075 0.000 1.295 6 C CB 0.835 28.675 27.740 0.167 0.000 1.758 6 C HN 0.881 nan 8.230 nan 0.000 0.488 7 V N 6.972 126.887 119.914 0.002 0.000 2.350 7 V HA 0.398 4.518 4.120 -0.000 0.000 0.276 7 V C 0.053 176.140 176.094 -0.011 0.000 1.028 7 V CA -0.249 62.044 62.300 -0.013 0.000 0.860 7 V CB 1.286 33.099 31.823 -0.017 0.000 0.990 7 V HN 0.757 nan 8.190 nan 0.000 0.453 8 L N 6.221 127.437 121.223 -0.012 0.000 2.265 8 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 8 L C 0.142 176.998 176.870 -0.024 0.000 1.058 8 L CA -0.089 54.743 54.840 -0.014 0.000 0.809 8 L CB 0.778 42.837 42.059 0.000 0.000 1.179 8 L HN 0.590 nan 8.230 nan 0.000 0.429 9 K N 1.953 122.335 120.400 -0.030 0.000 2.477 9 K HA 0.815 5.135 4.320 -0.000 0.000 0.255 9 K C -0.399 176.180 176.600 -0.036 0.000 0.952 9 K CA -0.767 55.502 56.287 -0.030 0.000 0.826 9 K CB 2.732 35.216 32.500 -0.025 0.000 1.331 9 K HN 0.684 nan 8.250 nan 0.000 0.437 10 G N 0.120 108.901 108.800 -0.033 0.000 2.827 10 G HA2 0.174 4.134 3.960 -0.000 0.000 0.296 10 G HA3 0.174 4.134 3.960 -0.000 0.000 0.296 10 G C -0.570 174.315 174.900 -0.025 0.000 1.362 10 G CA -0.425 44.655 45.100 -0.034 0.000 0.809 10 G HN 0.472 nan 8.290 nan 0.000 0.522 11 D N -0.349 120.038 120.400 -0.021 0.000 2.162 11 D HA 0.109 4.749 4.640 -0.000 0.000 0.203 11 D C 1.850 178.143 176.300 -0.012 0.000 0.967 11 D CA 1.300 55.291 54.000 -0.014 0.000 0.840 11 D CB -0.197 40.597 40.800 -0.010 0.000 0.972 11 D HN 0.461 nan 8.370 nan 0.000 0.482 12 G N 0.693 109.485 108.800 -0.013 0.000 2.504 12 G HA2 0.217 4.177 3.960 -0.000 0.000 0.257 12 G HA3 0.217 4.177 3.960 -0.000 0.000 0.257 12 G C -1.499 173.392 174.900 -0.015 0.000 1.451 12 G CA -0.319 44.775 45.100 -0.010 0.000 1.059 12 G HN 0.026 nan 8.290 nan 0.000 0.550 13 P HA 0.131 nan 4.420 nan 0.000 0.255 13 P C 0.163 177.447 177.300 -0.027 0.000 1.248 13 P CA -0.070 63.019 63.100 -0.018 0.000 0.807 13 P CB 0.277 31.969 31.700 -0.013 0.000 1.150 14 V N 2.847 122.739 119.914 -0.036 0.000 2.572 14 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 14 V C 0.563 176.633 176.094 -0.040 0.000 1.039 14 V CA 0.513 62.784 62.300 -0.050 0.000 1.055 14 V CB 0.057 31.838 31.823 -0.070 0.000 0.969 14 V HN 0.342 nan 8.190 nan 0.000 0.482 15 Q N 3.880 123.657 119.800 -0.038 0.000 2.527 15 Q HA 0.783 5.123 4.340 -0.000 0.000 0.280 15 Q C -0.646 175.335 176.000 -0.031 0.000 0.977 15 Q CA -0.666 55.118 55.803 -0.031 0.000 0.837 15 Q CB 2.497 31.219 28.738 -0.026 0.000 1.454 15 Q HN 0.881 nan 8.270 nan 0.000 0.387 16 G N 0.677 109.461 108.800 -0.028 0.000 2.349 16 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 16 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 16 G C -1.890 172.986 174.900 -0.041 0.000 1.380 16 G CA -0.856 44.223 45.100 -0.034 0.000 0.811 16 G HN 0.570 nan 8.290 nan 0.000 0.519 17 I N 0.821 121.350 120.570 -0.069 0.000 2.466 17 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 17 I C -0.802 175.211 176.117 -0.172 0.000 1.026 17 I CA -0.838 60.401 61.300 -0.101 0.000 1.078 17 I CB 1.932 39.862 38.000 -0.117 0.000 1.249 17 I HN 0.170 nan 8.210 nan 0.000 0.429 18 I N 5.891 126.364 120.570 -0.161 0.000 2.406 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 18 I C -0.352 175.528 176.117 -0.395 0.000 0.999 18 I CA -0.633 60.495 61.300 -0.286 0.000 1.124 18 I CB 1.609 39.526 38.000 -0.138 0.000 1.289 18 I HN 0.531 nan 8.210 nan 0.000 0.441 19 N N 6.082 124.349 118.700 -0.721 0.000 2.456 19 N HA 0.562 5.302 4.740 -0.000 0.000 0.296 19 N C -1.192 173.979 175.510 -0.565 0.000 1.102 19 N CA -0.226 52.448 53.050 -0.627 0.000 0.924 19 N CB 2.103 39.942 38.487 -1.081 0.000 1.186 19 N HN 0.250 nan 8.380 nan 0.000 0.492 20 F N 0.133 120.035 119.950 -0.080 0.000 2.540 20 F HA 0.360 4.887 4.527 0.000 0.000 0.317 20 F C 0.404 176.263 175.800 0.099 0.000 1.104 20 F CA -0.720 57.304 58.000 0.040 0.000 0.913 20 F CB 2.253 41.268 39.000 0.025 0.000 1.170 20 F HN 0.302 nan 8.300 nan 0.000 0.450 21 E N 2.397 122.787 120.200 0.317 0.000 2.308 21 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 21 E C -1.726 174.988 176.600 0.190 0.000 0.890 21 E CA -0.715 55.828 56.400 0.239 0.000 0.754 21 E CB 2.097 31.947 29.700 0.250 0.000 1.207 21 E HN 0.707 nan 8.360 nan 0.000 0.426 22 Q N 4.662 124.548 119.800 0.143 0.000 2.589 22 Q HA 0.246 4.586 4.340 -0.000 0.000 0.245 22 Q C -0.267 175.782 176.000 0.082 0.000 0.931 22 Q CA -0.324 55.545 55.803 0.111 0.000 0.730 22 Q CB 0.996 29.798 28.738 0.107 0.000 1.315 22 Q HN 0.548 nan 8.270 nan 0.000 0.469 23 K N 1.045 121.488 120.400 0.071 0.000 2.026 23 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 23 K C 0.057 176.683 176.600 0.043 0.000 1.048 23 K CA 1.056 57.375 56.287 0.053 0.000 0.929 23 K CB 0.283 32.809 32.500 0.043 0.000 0.713 23 K HN 0.478 nan 8.250 nan 0.000 0.439 24 E N 0.176 120.402 120.200 0.042 0.000 2.191 24 E HA 0.054 4.404 4.350 -0.000 0.000 0.278 24 E C 0.291 176.913 176.600 0.036 0.000 0.972 24 E CA -0.089 56.332 56.400 0.034 0.000 0.804 24 E CB 1.866 31.583 29.700 0.029 0.000 1.110 24 E HN -0.070 nan 8.360 nan 0.000 0.394 25 S N 2.657 118.374 115.700 0.028 0.000 2.423 25 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 25 S C 0.751 175.366 174.600 0.025 0.000 1.028 25 S CA 1.460 59.675 58.200 0.026 0.000 1.000 25 S CB 0.046 63.256 63.200 0.017 0.000 0.797 25 S HN 0.386 nan 8.310 nan 0.000 0.487 26 N N 0.407 119.121 118.700 0.023 0.000 2.235 26 N HA 0.217 4.957 4.740 -0.000 0.000 0.231 26 N C 0.308 175.837 175.510 0.032 0.000 1.177 26 N CA 0.213 53.276 53.050 0.021 0.000 0.874 26 N CB 0.931 39.423 38.487 0.010 0.000 1.097 26 N HN 0.347 nan 8.380 nan 0.000 0.518 27 G N 1.796 110.620 108.800 0.040 0.000 2.547 27 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 27 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 27 G C -2.453 172.484 174.900 0.063 0.000 1.211 27 G CA -0.857 44.271 45.100 0.046 0.000 0.950 27 G HN -0.091 nan 8.290 nan 0.000 0.504 28 P HA 0.206 nan 4.420 nan 0.000 0.272 28 P C -0.527 176.835 177.300 0.103 0.000 1.230 28 P CA -0.243 62.907 63.100 0.082 0.000 0.788 28 P CB 1.300 33.041 31.700 0.070 0.000 0.949 29 V N 2.663 122.657 119.914 0.133 0.000 2.394 29 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 29 V C 0.744 176.946 176.094 0.181 0.000 1.031 29 V CA -0.508 61.899 62.300 0.178 0.000 0.881 29 V CB 0.918 32.885 31.823 0.240 0.000 0.982 29 V HN 0.434 nan 8.190 nan 0.000 0.451 30 K N 3.466 123.978 120.400 0.187 0.000 2.234 30 K HA 0.628 4.948 4.320 -0.000 0.000 0.282 30 K C -1.065 175.660 176.600 0.207 0.000 1.039 30 K CA -0.463 55.935 56.287 0.185 0.000 0.928 30 K CB 1.760 34.368 32.500 0.179 0.000 1.039 30 K HN 0.443 nan 8.250 nan 0.000 0.470 31 V N 4.903 124.901 119.914 0.141 0.000 2.409 31 V HA 0.461 4.581 4.120 -0.000 0.000 0.290 31 V C -0.714 175.410 176.094 0.050 0.000 1.017 31 V CA -0.853 61.402 62.300 -0.074 0.000 0.841 31 V CB 0.593 32.365 31.823 -0.084 0.000 1.003 31 V HN 0.814 nan 8.190 nan 0.000 0.426 32 W N 3.643 124.821 121.300 -0.204 0.000 3.118 32 W HA 0.916 5.576 4.660 -0.000 0.000 0.328 32 W C -0.212 176.230 176.519 -0.129 0.000 1.239 32 W CA -0.596 56.667 57.345 -0.137 0.000 1.176 32 W CB 1.585 30.993 29.460 -0.086 0.000 1.433 32 W HN 0.948 nan 8.180 nan 0.000 0.562 33 G N 0.495 109.266 108.800 -0.049 0.000 2.327 33 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 33 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 33 G C -2.054 172.811 174.900 -0.058 0.000 1.290 33 G CA -0.267 44.700 45.100 -0.221 0.000 0.857 33 G HN 0.843 nan 8.290 nan 0.000 0.520 34 S N -0.868 114.786 115.700 -0.076 0.000 2.521 34 S HA 0.800 5.270 4.470 -0.000 0.000 0.295 34 S C -0.728 173.840 174.600 -0.053 0.000 1.098 34 S CA -0.729 57.446 58.200 -0.042 0.000 0.999 34 S CB 0.835 64.030 63.200 -0.009 0.000 1.034 34 S HN 0.703 nan 8.310 nan 0.000 0.483 35 I N 4.682 125.219 120.570 -0.055 0.000 2.466 35 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 35 I C -0.268 175.818 176.117 -0.052 0.000 1.026 35 I CA -0.838 60.430 61.300 -0.053 0.000 1.078 35 I CB 2.121 40.084 38.000 -0.061 0.000 1.249 35 I HN 0.655 nan 8.210 nan 0.000 0.429 36 K N 3.155 123.528 120.400 -0.045 0.000 2.306 36 K HA 0.819 5.139 4.320 -0.000 0.000 0.236 36 K C 0.619 177.191 176.600 -0.046 0.000 1.013 36 K CA -0.378 55.885 56.287 -0.039 0.000 0.857 36 K CB 1.887 34.372 32.500 -0.025 0.000 1.214 36 K HN 0.735 nan 8.250 nan 0.000 0.449 37 G N 0.306 109.085 108.800 -0.036 0.000 2.148 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 37 G C -0.290 174.579 174.900 -0.051 0.000 0.981 37 G CA 0.267 45.346 45.100 -0.034 0.000 0.670 37 G HN 0.379 nan 8.290 nan 0.000 0.528 38 L N 1.379 122.557 121.223 -0.075 0.000 2.357 38 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 38 L C 1.457 178.341 176.870 0.023 0.000 1.080 38 L CA -0.321 54.443 54.840 -0.127 0.000 0.803 38 L CB 1.363 43.251 42.059 -0.285 0.000 1.174 38 L HN 0.345 nan 8.230 nan 0.000 0.443 39 T N -1.307 113.330 114.554 0.139 0.000 2.919 39 T HA 0.102 4.452 4.350 -0.000 0.000 0.302 39 T C 0.052 174.884 174.700 0.221 0.000 1.031 39 T CA -0.744 61.460 62.100 0.173 0.000 1.127 39 T CB 0.932 69.904 68.868 0.173 0.000 0.952 39 T HN 0.641 nan 8.240 nan 0.000 0.540 40 E N 1.306 121.570 120.200 0.108 0.000 2.502 40 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 40 E C 0.730 177.361 176.600 0.051 0.000 0.974 40 E CA 0.817 57.262 56.400 0.076 0.000 0.936 40 E CB -0.535 29.188 29.700 0.038 0.000 0.926 40 E HN 1.146 nan 8.360 nan 0.000 0.459 41 G N 2.494 111.313 108.800 0.032 0.000 2.316 41 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.349 41 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.349 41 G C -1.115 173.729 174.900 -0.093 0.000 1.274 41 G CA -0.664 44.407 45.100 -0.048 0.000 1.018 41 G HN 0.539 nan 8.290 nan 0.000 0.486 42 L N 1.242 122.360 121.223 -0.174 0.000 2.350 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 42 L C 0.023 176.677 176.870 -0.359 0.000 1.099 42 L CA -0.701 54.047 54.840 -0.154 0.000 0.808 42 L CB 1.121 43.133 42.059 -0.078 0.000 1.149 42 L HN 0.542 nan 8.230 nan 0.000 0.442 43 H N 1.592 120.682 119.070 0.034 0.000 2.782 43 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 43 H C -0.012 175.376 175.328 0.099 0.000 1.038 43 H CA -0.675 55.420 56.048 0.078 0.000 1.255 43 H CB 2.024 31.828 29.762 0.071 0.000 1.623 43 H HN 0.763 nan 8.280 nan 0.000 0.525 44 G N 1.725 110.674 108.800 0.249 0.000 2.414 44 G HA2 0.147 4.107 3.960 -0.000 0.000 0.236 44 G HA3 0.147 4.107 3.960 -0.000 0.000 0.236 44 G C -0.910 174.033 174.900 0.072 0.000 1.293 44 G CA 0.149 45.325 45.100 0.126 0.000 0.869 44 G HN 0.387 nan 8.290 nan 0.000 0.556 45 F N 2.601 122.235 119.950 -0.527 0.000 2.577 45 F HA 0.512 5.039 4.527 0.000 0.000 0.344 45 F C -0.408 175.099 175.800 -0.489 0.000 1.145 45 F CA -0.928 56.883 58.000 -0.314 0.000 0.996 45 F CB 1.260 40.190 39.000 -0.116 0.000 1.248 45 F HN 0.625 nan 8.300 nan 0.000 0.447 46 H N 2.600 121.668 119.070 -0.003 0.000 2.928 46 H HA 0.662 5.218 4.556 -0.000 0.000 0.371 46 H C -1.277 174.024 175.328 -0.046 0.000 1.186 46 H CA -1.306 54.686 56.048 -0.094 0.000 1.134 46 H CB 1.939 31.513 29.762 -0.314 0.000 1.824 46 H HN 0.222 nan 8.280 nan 0.000 0.554 47 V N 2.729 122.693 119.914 0.085 0.000 2.383 47 V HA 0.141 4.261 4.120 -0.000 0.000 0.275 47 V C 0.105 176.287 176.094 0.146 0.000 1.036 47 V CA -0.385 61.965 62.300 0.085 0.000 0.889 47 V CB 0.285 32.143 31.823 0.058 0.000 0.985 47 V HN 0.725 nan 8.190 nan 0.000 0.459 48 H N 2.569 121.653 119.070 0.024 0.000 2.508 48 H HA 0.250 4.806 4.556 -0.000 0.000 0.344 48 H C 0.846 176.115 175.328 -0.097 0.000 1.192 48 H CA -0.493 55.583 56.048 0.046 0.000 1.290 48 H CB 2.203 32.014 29.762 0.082 0.000 1.571 48 H HN 0.731 nan 8.280 nan 0.000 0.555 49 E N 1.566 121.715 120.200 -0.084 0.000 2.070 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 49 E C -0.439 175.779 176.600 -0.636 0.000 1.004 49 E CA 1.281 57.410 56.400 -0.451 0.000 0.805 49 E CB 0.221 29.463 29.700 -0.763 0.000 0.744 49 E HN 0.235 nan 8.360 nan 0.000 0.451 50 F N -0.992 118.956 119.950 -0.004 0.000 2.450 50 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 50 F C 0.985 176.753 175.800 -0.054 0.000 1.093 50 F CA -0.711 57.264 58.000 -0.041 0.000 1.003 50 F CB 1.726 40.717 39.000 -0.016 0.000 1.151 50 F HN -0.146 nan 8.300 nan 0.000 0.474 51 G N 0.974 109.847 108.800 0.122 0.000 3.574 51 G HA2 0.079 4.039 3.960 -0.000 0.000 0.262 51 G HA3 0.079 4.039 3.960 -0.000 0.000 0.262 51 G C -0.749 174.179 174.900 0.047 0.000 1.231 51 G CA -0.115 45.006 45.100 0.035 0.000 1.608 51 G HN 0.488 nan 8.290 nan 0.000 0.628 52 D N 0.243 120.693 120.400 0.084 0.000 2.441 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 52 D C 0.270 176.581 176.300 0.018 0.000 1.073 52 D CA -0.541 53.481 54.000 0.037 0.000 0.850 52 D CB 0.577 41.389 40.800 0.021 0.000 1.062 52 D HN 0.228 nan 8.370 nan 0.000 0.524 53 N N 2.529 121.227 118.700 -0.003 0.000 2.238 53 N HA -0.062 4.678 4.740 -0.000 0.000 0.222 53 N C 1.073 176.574 175.510 -0.016 0.000 1.133 53 N CA 0.099 53.142 53.050 -0.013 0.000 0.854 53 N CB 0.526 39.002 38.487 -0.019 0.000 1.041 53 N HN 0.416 nan 8.380 nan 0.000 0.510 54 T N -2.330 112.214 114.554 -0.017 0.000 2.803 54 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 54 T C 1.213 175.902 174.700 -0.018 0.000 1.052 54 T CA 1.066 63.154 62.100 -0.020 0.000 1.136 54 T CB -0.090 68.762 68.868 -0.027 0.000 0.864 54 T HN 0.175 nan 8.240 nan 0.000 0.467 55 A N 0.676 123.487 122.820 -0.015 0.000 2.911 55 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 55 A C 1.195 178.771 177.584 -0.012 0.000 1.144 55 A CA 0.006 52.035 52.037 -0.012 0.000 0.988 55 A CB -0.814 18.181 19.000 -0.009 0.000 1.141 55 A HN 1.177 nan 8.150 nan 0.000 0.552 56 G N -0.716 108.074 108.800 -0.017 0.000 2.569 56 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.259 56 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.259 56 G C 1.014 175.896 174.900 -0.030 0.000 1.263 56 G CA -0.012 45.074 45.100 -0.024 0.000 0.928 56 G HN 0.869 nan 8.290 nan 0.000 0.572 57 c N 0.311 118.883 118.600 -0.047 0.000 2.437 57 c HA 0.103 4.673 4.570 -0.000 0.000 0.283 57 c C 3.105 177.159 174.090 -0.059 0.000 1.424 57 c CA 1.760 58.041 56.329 -0.079 0.000 1.782 57 c CB -1.672 40.765 42.510 -0.123 0.000 1.833 57 c HN 0.836 nan 8.230 nan 0.000 0.532 58 T N 1.586 116.128 114.554 -0.021 0.000 2.788 58 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 58 T C 1.826 176.548 174.700 0.037 0.000 1.044 58 T CA 1.908 64.014 62.100 0.011 0.000 1.139 58 T CB -0.339 68.537 68.868 0.014 0.000 0.867 58 T HN 0.762 nan 8.240 nan 0.000 0.454 59 S N 1.325 117.041 115.700 0.027 0.000 2.607 59 S HA 0.326 4.796 4.470 -0.000 0.000 0.224 59 S C 2.033 176.704 174.600 0.118 0.000 0.969 59 S CA 0.321 58.550 58.200 0.048 0.000 0.927 59 S CB -0.307 62.899 63.200 0.009 0.000 0.772 59 S HN 0.493 nan 8.310 nan 0.000 0.533 60 A N 1.397 124.282 122.820 0.109 0.000 2.167 60 A HA 0.518 4.838 4.320 -0.000 0.000 0.214 60 A C 1.561 179.319 177.584 0.289 0.000 1.151 60 A CA 0.565 52.695 52.037 0.156 0.000 0.735 60 A CB -1.147 17.853 19.000 0.001 0.000 0.802 60 A HN 1.314 nan 8.150 nan 0.000 0.467 61 G N -0.696 108.288 108.800 0.307 0.000 2.642 61 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 61 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 61 G C -2.459 172.610 174.900 0.283 0.000 1.338 61 G CA -0.200 45.094 45.100 0.324 0.000 0.883 61 G HN 0.495 nan 8.290 nan 0.000 0.570 62 P HA 0.282 nan 4.420 nan 0.000 0.293 62 P C -0.148 177.097 177.300 -0.091 0.000 1.304 62 P CA -0.504 62.603 63.100 0.011 0.000 0.767 62 P CB 0.387 32.015 31.700 -0.119 0.000 1.247 63 H N -0.872 117.932 119.070 -0.443 0.000 2.928 63 H HA 0.019 4.575 4.556 -0.000 0.000 0.338 63 H C 0.163 175.323 175.328 -0.280 0.000 1.047 63 H CA -0.469 55.293 56.048 -0.477 0.000 1.435 63 H CB -0.132 29.409 29.762 -0.368 0.000 1.428 63 H HN 0.344 nan 8.280 nan 0.000 0.590 64 F N 3.707 123.544 119.950 -0.187 0.000 2.571 64 F HA -0.112 4.415 4.527 -0.000 0.000 0.390 64 F C 0.437 176.116 175.800 -0.203 0.000 1.043 64 F CA -0.174 57.705 58.000 -0.203 0.000 1.164 64 F CB 0.175 39.084 39.000 -0.151 0.000 1.049 64 F HN 0.542 nan 8.300 nan 0.000 0.552 65 N N 8.427 126.897 118.700 -0.385 0.000 2.672 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.295 65 N C -1.859 173.411 175.510 -0.399 0.000 1.924 65 N CA -1.831 50.955 53.050 -0.441 0.000 0.851 65 N CB 0.355 38.585 38.487 -0.429 0.000 1.281 65 N HN 0.281 nan 8.380 nan 0.000 0.494 66 P HA -0.115 nan 4.420 nan 0.000 0.221 66 P C 0.568 177.767 177.300 -0.168 0.000 1.145 66 P CA 0.945 63.846 63.100 -0.331 0.000 0.795 66 P CB 0.496 31.965 31.700 -0.385 0.000 0.775 67 L N -1.014 120.104 121.223 -0.175 0.000 2.818 67 L HA 0.200 4.540 4.340 -0.000 0.000 0.243 67 L C 0.408 177.247 176.870 -0.052 0.000 1.185 67 L CA -0.211 54.583 54.840 -0.077 0.000 0.988 67 L CB -0.424 41.601 42.059 -0.056 0.000 1.292 67 L HN -0.221 nan 8.230 nan 0.000 0.519 68 S N 0.983 116.645 115.700 -0.063 0.000 3.447 68 S HA -0.194 4.276 4.470 -0.000 0.000 0.371 68 S C 0.502 175.107 174.600 0.008 0.000 0.951 68 S CA 0.765 58.948 58.200 -0.029 0.000 1.269 68 S CB -1.056 62.132 63.200 -0.020 0.000 0.919 68 S HN 0.485 nan 8.310 nan 0.000 0.516 69 R N 0.259 120.787 120.500 0.047 0.000 2.875 69 R HA 0.517 4.857 4.340 -0.000 0.000 0.251 69 R C 0.186 176.551 176.300 0.108 0.000 1.123 69 R CA -1.010 55.120 56.100 0.049 0.000 1.064 69 R CB 0.915 31.218 30.300 0.004 0.000 1.205 69 R HN 0.165 nan 8.270 nan 0.000 0.503 70 K N 0.603 121.001 120.400 -0.002 0.000 2.154 70 K HA 0.083 4.403 4.320 -0.000 0.000 0.264 70 K C -0.321 176.065 176.600 -0.356 0.000 1.008 70 K CA -0.398 55.858 56.287 -0.051 0.000 0.937 70 K CB 0.618 33.091 32.500 -0.044 0.000 1.002 70 K HN 0.446 nan 8.250 nan 0.000 0.469 71 H N -0.219 118.494 119.070 -0.596 0.000 2.928 71 H HA 0.206 4.762 4.556 -0.000 0.000 0.338 71 H C 0.025 175.139 175.328 -0.356 0.000 1.047 71 H CA 1.102 56.654 56.048 -0.826 0.000 1.435 71 H CB 0.493 30.027 29.762 -0.381 0.000 1.428 71 H HN 0.667 nan 8.280 nan 0.000 0.590 72 G N 1.961 110.194 108.800 -0.945 0.000 2.827 72 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 72 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 72 G C -0.462 174.142 174.900 -0.493 0.000 1.362 72 G CA -0.552 44.232 45.100 -0.527 0.000 0.809 72 G HN 0.885 nan 8.290 nan 0.000 0.522 73 G N -0.728 107.944 108.800 -0.215 0.000 2.477 73 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 73 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 73 G C -0.880 173.972 174.900 -0.080 0.000 1.175 73 G CA -0.972 44.067 45.100 -0.102 0.000 0.907 73 G HN 0.332 nan 8.290 nan 0.000 0.509 74 P HA -0.144 nan 4.420 nan 0.000 0.216 74 P C 1.213 178.509 177.300 -0.008 0.000 1.150 74 P CA 1.341 64.440 63.100 -0.001 0.000 0.843 74 P CB 0.280 32.004 31.700 0.039 0.000 0.787 75 K N -0.818 119.577 120.400 -0.008 0.000 2.288 75 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 75 K C 0.626 177.214 176.600 -0.019 0.000 1.048 75 K CA 0.382 56.665 56.287 -0.007 0.000 0.956 75 K CB -0.357 32.141 32.500 -0.004 0.000 0.746 75 K HN 0.216 nan 8.250 nan 0.000 0.461 76 D N 1.063 121.440 120.400 -0.039 0.000 2.399 76 D HA -0.063 4.577 4.640 -0.000 0.000 0.241 76 D C 0.887 177.159 176.300 -0.047 0.000 1.133 76 D CA 0.263 54.234 54.000 -0.049 0.000 0.890 76 D CB 1.232 41.984 40.800 -0.080 0.000 1.201 76 D HN 0.160 nan 8.370 nan 0.000 0.432 77 E N 0.905 121.082 120.200 -0.039 0.000 2.112 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 77 E C 0.040 176.612 176.600 -0.047 0.000 0.979 77 E CA 0.445 56.826 56.400 -0.031 0.000 0.814 77 E CB 0.297 29.985 29.700 -0.021 0.000 0.762 77 E HN 0.263 nan 8.360 nan 0.000 0.460 78 E N 0.878 121.041 120.200 -0.061 0.000 2.044 78 E HA 0.164 4.514 4.350 -0.000 0.000 0.282 78 E C -1.140 175.379 176.600 -0.136 0.000 1.031 78 E CA -0.269 56.084 56.400 -0.080 0.000 0.824 78 E CB 0.346 30.004 29.700 -0.070 0.000 1.076 78 E HN 0.252 nan 8.360 nan 0.000 0.395 79 R N 1.587 121.999 120.500 -0.147 0.000 2.728 79 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 79 R C -1.107 175.108 176.300 -0.142 0.000 1.032 79 R CA -0.816 55.142 56.100 -0.236 0.000 0.866 79 R CB 0.272 30.449 30.300 -0.205 0.000 1.263 79 R HN 0.400 nan 8.270 nan 0.000 0.475 80 H N -0.183 118.811 119.070 -0.127 0.000 2.615 80 H HA 0.151 4.707 4.556 0.000 0.000 0.363 80 H C 0.788 176.003 175.328 -0.188 0.000 1.148 80 H CA -0.532 55.435 56.048 -0.136 0.000 1.401 80 H CB 1.467 31.215 29.762 -0.024 0.000 1.461 80 H HN 0.274 nan 8.280 nan 0.000 0.588 81 V N 2.340 122.134 119.914 -0.199 0.000 2.392 81 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 81 V C 2.225 178.279 176.094 -0.066 0.000 1.059 81 V CA 2.333 64.458 62.300 -0.292 0.000 1.051 81 V CB -0.614 30.796 31.823 -0.689 0.000 0.658 81 V HN 1.060 nan 8.190 nan 0.000 0.455 82 G N -0.685 108.126 108.800 0.018 0.000 3.026 82 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.208 82 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.208 82 G C 0.087 175.034 174.900 0.078 0.000 1.169 82 G CA -0.134 45.025 45.100 0.098 0.000 0.788 82 G HN 0.443 nan 8.290 nan 0.000 0.533 83 D N 0.939 121.384 120.400 0.076 0.000 2.435 83 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 83 D C 1.205 177.575 176.300 0.117 0.000 1.215 83 D CA -0.033 54.032 54.000 0.109 0.000 0.947 83 D CB 1.147 41.907 40.800 -0.065 0.000 1.048 83 D HN 0.139 nan 8.370 nan 0.000 0.512 84 L N 1.156 122.483 121.223 0.172 0.000 2.628 84 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 84 L C 1.558 178.539 176.870 0.185 0.000 1.137 84 L CA -0.180 54.773 54.840 0.189 0.000 0.909 84 L CB -0.338 41.889 42.059 0.280 0.000 1.137 84 L HN 0.521 nan 8.230 nan 0.000 0.470 85 G N 0.914 109.810 108.800 0.161 0.000 2.509 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 85 G C -0.233 174.732 174.900 0.109 0.000 1.169 85 G CA -0.386 44.792 45.100 0.131 0.000 0.953 85 G HN 0.281 nan 8.290 nan 0.000 0.563 86 N N -0.064 118.680 118.700 0.073 0.000 2.432 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.292 86 N C 0.001 175.489 175.510 -0.037 0.000 1.193 86 N CA 0.288 53.365 53.050 0.045 0.000 0.878 86 N CB 2.103 40.611 38.487 0.035 0.000 1.252 86 N HN 1.322 nan 8.380 nan 0.000 0.520 87 V N -2.105 117.764 119.914 -0.076 0.000 2.864 87 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 87 V C -0.104 175.964 176.094 -0.043 0.000 1.073 87 V CA -0.563 61.626 62.300 -0.186 0.000 0.956 87 V CB 1.687 33.249 31.823 -0.435 0.000 1.023 87 V HN 0.534 nan 8.190 nan 0.000 0.435 88 T N 2.829 117.356 114.554 -0.044 0.000 2.792 88 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 88 T C 0.018 174.732 174.700 0.024 0.000 0.990 88 T CA 0.089 62.195 62.100 0.009 0.000 0.960 88 T CB 1.318 70.180 68.868 -0.010 0.000 0.939 88 T HN 1.339 nan 8.240 nan 0.000 0.439 89 A N 3.329 126.200 122.820 0.085 0.000 2.306 89 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 89 A C 0.245 177.853 177.584 0.041 0.000 1.164 89 A CA -0.868 51.205 52.037 0.060 0.000 0.822 89 A CB 0.325 19.387 19.000 0.103 0.000 1.130 89 A HN 0.865 nan 8.150 nan 0.000 0.496 90 D N 0.927 121.339 120.400 0.020 0.000 2.433 90 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 90 D C 1.013 177.324 176.300 0.018 0.000 1.226 90 D CA -0.300 53.709 54.000 0.014 0.000 1.015 90 D CB 0.430 41.233 40.800 0.005 0.000 1.091 90 D HN 0.546 nan 8.370 nan 0.000 0.527 91 K N -1.031 119.377 120.400 0.013 0.000 2.442 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.198 91 K C -0.013 176.595 176.600 0.013 0.000 1.044 91 K CA 1.020 57.315 56.287 0.014 0.000 0.948 91 K CB -0.196 32.310 32.500 0.009 0.000 0.762 91 K HN 0.211 nan 8.250 nan 0.000 0.472 92 D N 0.647 121.052 120.400 0.010 0.000 2.325 92 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 92 D C 0.323 176.627 176.300 0.006 0.000 1.096 92 D CA 0.708 54.712 54.000 0.007 0.000 0.844 92 D CB 0.751 41.553 40.800 0.004 0.000 0.925 92 D HN 0.341 nan 8.370 nan 0.000 0.513 93 A N -0.612 122.215 122.820 0.012 0.000 2.945 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.251 93 A C 0.198 177.778 177.584 -0.007 0.000 1.355 93 A CA 0.499 52.541 52.037 0.009 0.000 0.905 93 A CB -1.965 17.038 19.000 0.004 0.000 1.104 93 A HN 0.158 nan 8.150 nan 0.000 0.733 94 V N -0.491 119.420 119.914 -0.005 0.000 2.495 94 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 94 V C 0.465 176.548 176.094 -0.018 0.000 1.031 94 V CA -0.159 62.131 62.300 -0.016 0.000 0.871 94 V CB 1.789 33.606 31.823 -0.010 0.000 0.988 94 V HN 1.469 nan 8.190 nan 0.000 0.432 95 A N 2.846 125.643 122.820 -0.038 0.000 2.267 95 A HA 0.597 4.917 4.320 -0.000 0.000 0.315 95 A C -0.390 177.158 177.584 -0.059 0.000 1.297 95 A CA -0.553 51.453 52.037 -0.052 0.000 0.865 95 A CB 0.240 19.190 19.000 -0.083 0.000 1.165 95 A HN 0.753 nan 8.150 nan 0.000 0.513 96 D N 3.040 123.417 120.400 -0.039 0.000 2.517 96 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 96 D C 0.296 176.574 176.300 -0.036 0.000 1.158 96 D CA 0.269 54.259 54.000 -0.017 0.000 0.992 96 D CB 0.775 41.577 40.800 0.004 0.000 1.058 96 D HN 0.241 nan 8.370 nan 0.000 0.516 97 V N 1.469 121.335 119.914 -0.079 0.000 2.694 97 V HA 0.084 4.204 4.120 -0.000 0.000 0.306 97 V C 0.907 176.992 176.094 -0.015 0.000 1.054 97 V CA 0.492 62.711 62.300 -0.136 0.000 1.161 97 V CB 1.150 32.809 31.823 -0.273 0.000 0.916 97 V HN 0.445 nan 8.190 nan 0.000 0.490 98 S N 5.692 121.375 115.700 -0.029 0.000 2.387 98 S HA 0.567 5.037 4.470 -0.000 0.000 0.211 98 S C -1.049 173.562 174.600 0.018 0.000 1.055 98 S CA -0.528 57.696 58.200 0.041 0.000 1.133 98 S CB 0.011 63.227 63.200 0.026 0.000 1.235 98 S HN 0.525 nan 8.310 nan 0.000 0.425 99 I N 2.654 123.251 120.570 0.044 0.000 2.740 99 I HA 0.572 4.742 4.170 -0.000 0.000 0.303 99 I C -0.263 175.906 176.117 0.087 0.000 1.044 99 I CA -0.689 60.645 61.300 0.058 0.000 1.064 99 I CB 2.268 40.318 38.000 0.083 0.000 1.249 99 I HN 0.538 nan 8.210 nan 0.000 0.433 100 E N 3.576 123.824 120.200 0.080 0.000 2.241 100 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 100 E C -1.866 174.789 176.600 0.091 0.000 0.882 100 E CA -0.524 55.928 56.400 0.087 0.000 0.769 100 E CB 1.917 31.654 29.700 0.061 0.000 1.185 100 E HN 0.584 nan 8.360 nan 0.000 0.415 101 D N 1.619 122.087 120.400 0.114 0.000 2.738 101 D HA 0.342 4.982 4.640 -0.000 0.000 0.237 101 D C -0.512 175.852 176.300 0.106 0.000 1.123 101 D CA -0.525 53.541 54.000 0.109 0.000 0.856 101 D CB 1.867 42.747 40.800 0.134 0.000 1.552 101 D HN 0.238 nan 8.370 nan 0.000 0.480 102 S N 1.230 116.983 115.700 0.088 0.000 2.559 102 S HA 0.107 4.577 4.470 -0.000 0.000 0.226 102 S C 1.164 175.828 174.600 0.106 0.000 1.000 102 S CA -0.320 57.932 58.200 0.088 0.000 0.948 102 S CB 0.714 63.953 63.200 0.065 0.000 0.870 102 S HN 0.381 nan 8.310 nan 0.000 0.497 103 V N 2.100 122.079 119.914 0.110 0.000 2.672 103 V HA 0.241 4.361 4.120 -0.000 0.000 0.242 103 V C 0.935 177.129 176.094 0.167 0.000 1.059 103 V CA 0.362 62.741 62.300 0.131 0.000 1.081 103 V CB -0.188 31.663 31.823 0.046 0.000 0.752 103 V HN 0.535 nan 8.190 nan 0.000 0.472 104 I N -1.224 119.426 120.570 0.134 0.000 3.004 104 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 104 I C 0.150 176.373 176.117 0.177 0.000 1.144 104 I CA 0.470 61.864 61.300 0.157 0.000 1.353 104 I CB 0.917 39.011 38.000 0.157 0.000 1.417 104 I HN 0.089 nan 8.210 nan 0.000 0.602 105 S N 2.506 118.308 115.700 0.170 0.000 2.638 105 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 105 S C -0.196 174.445 174.600 0.069 0.000 1.157 105 S CA -0.881 57.396 58.200 0.127 0.000 0.826 105 S CB 1.604 64.882 63.200 0.131 0.000 1.139 105 S HN 0.696 nan 8.310 nan 0.000 0.474 106 L N 2.406 123.658 121.223 0.048 0.000 2.818 106 L HA 0.388 4.728 4.340 -0.000 0.000 0.243 106 L C 0.063 176.939 176.870 0.010 0.000 1.185 106 L CA -0.083 54.760 54.840 0.005 0.000 0.988 106 L CB -0.113 41.957 42.059 0.018 0.000 1.292 106 L HN 0.702 nan 8.230 nan 0.000 0.519 107 S N -1.888 113.829 115.700 0.028 0.000 2.578 107 S HA 0.757 5.227 4.470 -0.000 0.000 0.272 107 S C -0.177 174.443 174.600 0.033 0.000 1.145 107 S CA -0.167 58.046 58.200 0.023 0.000 0.835 107 S CB 1.995 65.205 63.200 0.017 0.000 1.104 107 S HN 0.366 nan 8.310 nan 0.000 0.458 108 G N 1.614 110.430 108.800 0.025 0.000 2.741 108 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.222 108 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.222 108 G C 0.033 174.969 174.900 0.060 0.000 1.364 108 G CA 0.439 45.551 45.100 0.020 0.000 0.866 108 G HN 0.848 nan 8.290 nan 0.000 0.555 109 D N -0.403 120.022 120.400 0.041 0.000 2.220 109 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 109 D C 1.761 178.258 176.300 0.328 0.000 1.001 109 D CA 1.863 55.937 54.000 0.122 0.000 0.875 109 D CB -0.183 40.641 40.800 0.040 0.000 0.921 109 D HN 0.656 nan 8.370 nan 0.000 0.454 110 H N -1.458 117.686 119.070 0.124 0.000 2.529 110 H HA 0.184 4.740 4.556 -0.000 0.000 0.277 110 H C 0.561 176.036 175.328 0.246 0.000 1.004 110 H CA -0.931 55.236 56.048 0.198 0.000 1.167 110 H CB 0.369 30.186 29.762 0.092 0.000 1.445 110 H HN 0.036 nan 8.280 nan 0.000 0.554 111 C N 2.203 121.650 119.300 0.244 0.000 2.563 111 C HA -0.038 4.422 4.460 -0.000 0.000 0.411 111 C C 2.007 176.982 174.990 -0.025 0.000 1.386 111 C CA 0.087 59.155 59.018 0.083 0.000 1.703 111 C CB -1.027 26.724 27.740 0.018 0.000 2.596 111 C HN 0.671 nan 8.230 nan 0.000 0.605 112 I N 3.835 124.334 120.570 -0.118 0.000 4.082 112 I HA 0.383 4.553 4.170 -0.000 0.000 0.337 112 I C 0.436 176.369 176.117 -0.308 0.000 1.352 112 I CA -0.161 60.979 61.300 -0.267 0.000 1.097 112 I CB -0.347 37.514 38.000 -0.231 0.000 1.048 112 I HN 0.437 nan 8.210 nan 0.000 0.393 113 I N 3.447 123.874 120.570 -0.238 0.000 2.648 113 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 113 I C 1.465 177.474 176.117 -0.179 0.000 1.153 113 I CA 1.273 62.450 61.300 -0.206 0.000 1.426 113 I CB 0.731 38.648 38.000 -0.139 0.000 1.381 113 I HN 0.546 nan 8.210 nan 0.000 0.571 114 G N 5.021 113.728 108.800 -0.155 0.000 2.176 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 114 G C 0.391 175.209 174.900 -0.136 0.000 0.979 114 G CA -0.280 44.749 45.100 -0.119 0.000 0.641 114 G HN 0.599 nan 8.290 nan 0.000 0.530 115 R N -0.657 119.724 120.500 -0.198 0.000 2.981 115 R HA 0.727 5.067 4.340 -0.000 0.000 0.228 115 R C -0.615 175.604 176.300 -0.135 0.000 1.421 115 R CA -0.349 55.628 56.100 -0.205 0.000 1.073 115 R CB 0.730 30.806 30.300 -0.373 0.000 1.568 115 R HN 0.113 nan 8.270 nan 0.000 0.514 116 T N 1.667 116.167 114.554 -0.090 0.000 2.792 116 T HA 0.302 4.652 4.350 -0.000 0.000 0.280 116 T C -0.913 173.766 174.700 -0.034 0.000 0.990 116 T CA -0.607 61.461 62.100 -0.054 0.000 0.960 116 T CB 1.181 70.028 68.868 -0.035 0.000 0.939 116 T HN 0.158 nan 8.240 nan 0.000 0.439 117 L N 5.140 126.329 121.223 -0.056 0.000 2.305 117 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 117 L C -0.965 175.840 176.870 -0.107 0.000 1.085 117 L CA -0.068 54.722 54.840 -0.084 0.000 0.813 117 L CB 0.754 42.781 42.059 -0.053 0.000 1.157 117 L HN 0.442 nan 8.230 nan 0.000 0.436 118 V N 5.618 125.463 119.914 -0.115 0.000 2.638 118 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 118 V C -0.665 175.373 176.094 -0.093 0.000 1.052 118 V CA -0.806 61.397 62.300 -0.162 0.000 0.885 118 V CB 1.858 33.467 31.823 -0.357 0.000 0.999 118 V HN 0.551 nan 8.190 nan 0.000 0.424 119 V N 4.997 124.875 119.914 -0.060 0.000 2.398 119 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 119 V C -0.168 175.914 176.094 -0.020 0.000 1.026 119 V CA -0.165 62.198 62.300 0.105 0.000 0.868 119 V CB 1.109 33.022 31.823 0.150 0.000 0.982 119 V HN 0.900 nan 8.190 nan 0.000 0.443 120 H N 3.640 122.824 119.070 0.190 0.000 2.499 120 H HA 0.271 4.827 4.556 -0.000 0.000 0.352 120 H C 0.735 176.222 175.328 0.266 0.000 1.237 120 H CA 0.033 56.210 56.048 0.215 0.000 1.343 120 H CB 1.735 31.663 29.762 0.278 0.000 1.578 120 H HN 0.804 nan 8.280 nan 0.000 0.577 121 E N 0.893 121.313 120.200 0.365 0.000 2.077 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 121 E C -0.271 176.504 176.600 0.292 0.000 0.989 121 E CA 1.247 57.828 56.400 0.303 0.000 0.800 121 E CB 0.362 30.182 29.700 0.200 0.000 0.746 121 E HN 0.447 nan 8.360 nan 0.000 0.452 122 K N -0.910 119.613 120.400 0.205 0.000 2.279 122 K HA 0.587 4.907 4.320 -0.000 0.000 0.238 122 K C -0.784 175.836 176.600 0.033 0.000 1.084 122 K CA -0.652 55.665 56.287 0.050 0.000 0.885 122 K CB 1.211 33.738 32.500 0.045 0.000 1.319 122 K HN -0.007 nan 8.250 nan 0.000 0.494 123 A N 1.184 123.988 122.820 -0.027 0.000 2.462 123 A HA 0.044 4.364 4.320 -0.000 0.000 0.243 123 A C -0.345 177.277 177.584 0.064 0.000 1.076 123 A CA 0.033 52.071 52.037 0.000 0.000 0.773 123 A CB 0.008 18.995 19.000 -0.022 0.000 1.010 123 A HN 0.645 nan 8.150 nan 0.000 0.493 124 D N 1.169 121.634 120.400 0.107 0.000 2.312 124 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 124 D C 0.189 176.568 176.300 0.131 0.000 1.150 124 D CA -0.243 53.861 54.000 0.173 0.000 0.870 124 D CB 1.075 42.046 40.800 0.285 0.000 1.153 124 D HN 0.528 nan 8.370 nan 0.000 0.457 125 D N 3.833 124.302 120.400 0.114 0.000 2.336 125 D HA -0.059 4.581 4.640 -0.000 0.000 0.229 125 D C 1.183 177.543 176.300 0.100 0.000 1.061 125 D CA -0.130 53.919 54.000 0.082 0.000 0.875 125 D CB -0.609 40.221 40.800 0.051 0.000 0.904 125 D HN 0.562 nan 8.370 nan 0.000 0.525 126 L N -1.183 120.139 121.223 0.164 0.000 3.976 126 L HA -0.245 4.095 4.340 -0.000 0.000 0.418 126 L C 1.275 178.182 176.870 0.062 0.000 1.177 126 L CA 0.293 55.196 54.840 0.105 0.000 0.968 126 L CB -2.281 39.803 42.059 0.040 0.000 1.933 126 L HN 0.431 nan 8.230 nan 0.000 0.976 127 G N -0.362 108.535 108.800 0.162 0.000 2.147 127 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 127 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 127 G C 0.506 175.430 174.900 0.040 0.000 1.005 127 G CA 0.641 45.804 45.100 0.107 0.000 0.713 127 G HN 0.559 nan 8.290 nan 0.000 0.515 128 K N -0.150 120.272 120.400 0.037 0.000 2.514 128 K HA 0.375 4.695 4.320 -0.000 0.000 0.207 128 K C 1.983 178.593 176.600 0.017 0.000 1.035 128 K CA 0.278 56.576 56.287 0.018 0.000 1.113 128 K CB 0.772 33.279 32.500 0.013 0.000 0.846 128 K HN 0.252 nan 8.250 nan 0.000 0.491 129 G N 0.365 109.177 108.800 0.021 0.000 2.813 129 G HA2 0.090 4.050 3.960 -0.000 0.000 0.209 129 G HA3 0.090 4.050 3.960 -0.000 0.000 0.209 129 G C 1.003 175.907 174.900 0.007 0.000 1.150 129 G CA 0.360 45.468 45.100 0.013 0.000 0.785 129 G HN 0.390 nan 8.290 nan 0.000 0.535 130 G N -0.081 108.722 108.800 0.006 0.000 2.159 130 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 130 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 130 G C 0.152 175.052 174.900 0.000 0.000 0.977 130 G CA 0.615 45.717 45.100 0.002 0.000 0.652 130 G HN 1.084 nan 8.290 nan 0.000 0.531 131 N N -1.544 117.155 118.700 -0.001 0.000 2.831 131 N HA 0.521 5.261 4.740 -0.000 0.000 0.276 131 N C 0.623 176.129 175.510 -0.007 0.000 1.416 131 N CA -0.353 52.694 53.050 -0.004 0.000 0.799 131 N CB 0.271 38.754 38.487 -0.006 0.000 1.554 131 N HN 0.011 nan 8.380 nan 0.000 0.541 132 E N -0.638 119.556 120.200 -0.010 0.000 2.110 132 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 132 E C 0.674 177.258 176.600 -0.026 0.000 0.988 132 E CA 1.209 57.601 56.400 -0.014 0.000 0.804 132 E CB 0.020 29.712 29.700 -0.013 0.000 0.745 132 E HN 0.653 nan 8.360 nan 0.000 0.458 133 E N 0.674 120.855 120.200 -0.032 0.000 2.058 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 133 E C 2.034 178.591 176.600 -0.073 0.000 0.997 133 E CA 1.374 57.741 56.400 -0.055 0.000 0.801 133 E CB -0.351 29.323 29.700 -0.043 0.000 0.746 133 E HN 0.045 nan 8.360 nan 0.000 0.450 134 S N -0.962 114.715 115.700 -0.038 0.000 2.374 134 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 134 S C 1.793 176.401 174.600 0.014 0.000 1.037 134 S CA 2.150 60.340 58.200 -0.015 0.000 1.024 134 S CB -0.696 62.512 63.200 0.013 0.000 0.861 134 S HN 0.563 nan 8.310 nan 0.000 0.456 135 T N -1.627 112.935 114.554 0.013 0.000 3.219 135 T HA 0.324 4.674 4.350 -0.000 0.000 0.249 135 T C 1.172 175.898 174.700 0.043 0.000 1.099 135 T CA 0.121 62.246 62.100 0.040 0.000 0.988 135 T CB 0.243 69.118 68.868 0.012 0.000 0.999 135 T HN 0.384 nan 8.240 nan 0.000 0.550 136 K N 1.198 121.577 120.400 -0.035 0.000 2.354 136 K HA 0.063 4.383 4.320 -0.000 0.000 0.210 136 K C 1.916 178.338 176.600 -0.297 0.000 1.184 136 K CA 1.041 57.290 56.287 -0.063 0.000 0.880 136 K CB 0.425 32.868 32.500 -0.095 0.000 1.328 136 K HN 0.340 nan 8.250 nan 0.000 0.466 137 T N -3.665 110.610 114.554 -0.464 0.000 3.043 137 T HA 0.247 4.597 4.350 -0.000 0.000 0.272 137 T C 1.059 175.306 174.700 -0.755 0.000 0.990 137 T CA 0.586 62.257 62.100 -0.714 0.000 0.897 137 T CB 0.986 69.599 68.868 -0.425 0.000 1.111 137 T HN 0.389 nan 8.240 nan 0.000 0.529 138 G N 2.583 111.017 108.800 -0.611 0.000 2.155 138 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 138 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 138 G C 0.429 175.279 174.900 -0.085 0.000 0.983 138 G CA 0.126 45.093 45.100 -0.223 0.000 0.676 138 G HN 0.646 nan 8.290 nan 0.000 0.528 139 N N -2.113 116.517 118.700 -0.117 0.000 2.725 139 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 139 N C 1.400 176.899 175.510 -0.019 0.000 1.103 139 N CA 1.477 54.496 53.050 -0.051 0.000 0.707 139 N CB -1.355 37.122 38.487 -0.017 0.000 1.043 139 N HN 1.570 nan 8.380 nan 0.000 0.553 140 A N -0.053 122.742 122.820 -0.043 0.000 2.235 140 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 140 A C 1.536 179.181 177.584 0.101 0.000 1.172 140 A CA 1.656 53.710 52.037 0.028 0.000 0.786 140 A CB -0.200 18.814 19.000 0.023 0.000 0.804 140 A HN 1.211 nan 8.150 nan 0.000 0.479 141 G N -0.503 108.346 108.800 0.081 0.000 2.642 141 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.231 141 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.231 141 G C 0.311 175.378 174.900 0.279 0.000 1.338 141 G CA 0.161 45.350 45.100 0.148 0.000 0.883 141 G HN 1.741 nan 8.290 nan 0.000 0.570 142 S N -0.458 115.371 115.700 0.215 0.000 2.572 142 S HA 0.452 4.922 4.470 -0.000 0.000 0.267 142 S C 0.541 175.258 174.600 0.195 0.000 1.361 142 S CA 0.648 58.962 58.200 0.190 0.000 1.009 142 S CB 0.671 63.935 63.200 0.106 0.000 0.888 142 S HN 0.833 nan 8.310 nan 0.000 0.553 143 R N 1.512 122.041 120.500 0.048 0.000 2.196 143 R HA 0.342 4.682 4.340 -0.000 0.000 0.340 143 R C 0.569 176.817 176.300 -0.087 0.000 1.043 143 R CA -0.330 55.679 56.100 -0.151 0.000 0.883 143 R CB 0.342 30.518 30.300 -0.207 0.000 1.078 143 R HN 0.632 nan 8.270 nan 0.000 0.462 144 L N 1.406 122.583 121.223 -0.077 0.000 2.179 144 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 144 L C 0.837 177.668 176.870 -0.064 0.000 1.096 144 L CA 0.612 55.424 54.840 -0.046 0.000 0.779 144 L CB -0.012 42.026 42.059 -0.035 0.000 0.922 144 L HN 0.643 nan 8.230 nan 0.000 0.443 145 A N -1.124 121.643 122.820 -0.089 0.000 2.605 145 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 145 A C -1.069 176.459 177.584 -0.094 0.000 1.062 145 A CA -0.585 51.408 52.037 -0.074 0.000 0.682 145 A CB 1.066 20.035 19.000 -0.052 0.000 1.278 145 A HN 0.225 nan 8.150 nan 0.000 0.410 146 c N -0.927 117.625 118.600 -0.080 0.000 3.336 146 c HA 1.082 5.652 4.570 -0.000 0.000 0.339 146 c C 0.159 174.217 174.090 -0.054 0.000 1.468 146 c CA -0.194 56.083 56.329 -0.087 0.000 1.287 146 c CB 1.198 43.634 42.510 -0.124 0.000 1.682 146 c HN 2.584 nan 8.230 nan 0.000 0.451 147 G N -0.447 108.324 108.800 -0.049 0.000 2.579 147 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 147 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 147 G C -1.801 173.078 174.900 -0.036 0.000 1.484 147 G CA -0.408 44.672 45.100 -0.033 0.000 0.813 147 G HN 1.253 nan 8.290 nan 0.000 0.515 148 V N 1.446 121.339 119.914 -0.035 0.000 2.546 148 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 148 V C 0.621 176.681 176.094 -0.056 0.000 1.050 148 V CA -0.419 61.852 62.300 -0.048 0.000 0.981 148 V CB 1.305 33.104 31.823 -0.041 0.000 0.990 148 V HN 0.558 nan 8.190 nan 0.000 0.474 149 I N 4.320 124.830 120.570 -0.100 0.000 2.452 149 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 149 I C 0.963 177.006 176.117 -0.124 0.000 1.079 149 I CA 0.545 61.759 61.300 -0.144 0.000 1.387 149 I CB 0.621 38.433 38.000 -0.313 0.000 1.404 149 I HN 0.740 nan 8.210 nan 0.000 0.522 150 G N 6.496 115.250 108.800 -0.077 0.000 2.473 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.321 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.321 150 G C -0.410 174.465 174.900 -0.043 0.000 1.200 150 G CA -0.859 44.207 45.100 -0.056 0.000 0.963 150 G HN 0.475 nan 8.290 nan 0.000 0.483 151 I N 0.861 121.411 120.570 -0.033 0.000 2.692 151 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 151 I C 0.849 176.968 176.117 0.003 0.000 1.159 151 I CA 0.153 61.443 61.300 -0.016 0.000 1.423 151 I CB 1.048 39.041 38.000 -0.013 0.000 1.380 151 I HN 0.540 nan 8.210 nan 0.000 0.580 152 A N 5.996 128.828 122.820 0.020 0.000 2.486 152 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 152 A C -0.777 176.829 177.584 0.036 0.000 1.176 152 A CA -0.629 51.426 52.037 0.029 0.000 0.757 152 A CB 1.873 20.898 19.000 0.042 0.000 1.337 152 A HN 0.743 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 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