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 3hei_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.487 176.600 -0.188 0.000 1.382 1 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 1 E CB 0.000 29.566 29.700 -0.223 0.000 0.812 2 V N 2.862 122.581 119.914 -0.326 0.000 2.409 2 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 2 V C -0.165 175.847 176.094 -0.138 0.000 1.020 2 V CA -0.779 61.300 62.300 -0.368 0.000 0.848 2 V CB 1.667 33.015 31.823 -0.791 0.000 0.990 2 V HN 0.441 nan 8.190 nan 0.000 0.430 3 V N 6.741 126.652 119.914 -0.005 0.000 2.461 3 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 3 V C 0.804 176.987 176.094 0.148 0.000 1.047 3 V CA 0.045 62.414 62.300 0.116 0.000 0.955 3 V CB 1.438 33.312 31.823 0.085 0.000 0.988 3 V HN 0.757 nan 8.190 nan 0.000 0.471 4 L N 4.766 126.127 121.223 0.230 0.000 2.537 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.224 4 L C -0.007 176.979 176.870 0.194 0.000 1.065 4 L CA 0.550 55.526 54.840 0.227 0.000 0.860 4 L CB 0.565 42.822 42.059 0.330 0.000 1.086 4 L HN 0.464 nan 8.230 nan 0.000 0.482 5 L N -0.678 120.692 121.223 0.245 0.000 2.506 5 L HA 0.567 4.907 4.340 -0.000 0.000 0.257 5 L C -2.090 174.957 176.870 0.295 0.000 0.964 5 L CA -0.188 54.811 54.840 0.265 0.000 0.836 5 L CB 2.245 44.494 42.059 0.316 0.000 1.384 5 L HN -0.193 nan 8.230 nan 0.000 0.410 6 D N 2.514 123.088 120.400 0.289 0.000 2.319 6 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 6 D C 0.147 176.598 176.300 0.251 0.000 1.353 6 D CA -0.334 53.824 54.000 0.263 0.000 0.992 6 D CB 0.543 41.439 40.800 0.160 0.000 1.368 6 D HN 0.399 nan 8.370 nan 0.000 0.564 7 F N 3.833 123.909 119.950 0.209 0.000 2.069 7 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 7 F C 2.011 177.803 175.800 -0.014 0.000 1.113 7 F CA 2.259 60.296 58.000 0.062 0.000 1.214 7 F CB -0.104 38.913 39.000 0.027 0.000 0.978 7 F HN 0.407 nan 8.300 nan 0.000 0.474 8 A N 0.378 123.159 122.820 -0.065 0.000 1.978 8 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 8 A C 2.310 179.780 177.584 -0.190 0.000 1.170 8 A CA 1.670 53.599 52.037 -0.179 0.000 0.636 8 A CB -1.578 17.445 19.000 0.040 0.000 0.810 8 A HN 0.557 nan 8.150 nan 0.000 0.448 9 A N -0.630 122.127 122.820 -0.106 0.000 2.121 9 A HA 0.314 4.634 4.320 -0.000 0.000 0.218 9 A C 2.187 179.690 177.584 -0.136 0.000 1.154 9 A CA 1.453 53.441 52.037 -0.082 0.000 0.679 9 A CB -0.583 18.405 19.000 -0.019 0.000 0.795 9 A HN 0.988 nan 8.150 nan 0.000 0.458 10 A N -1.265 121.412 122.820 -0.238 0.000 2.169 10 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 10 A C 1.755 179.143 177.584 -0.326 0.000 1.153 10 A CA 1.064 52.948 52.037 -0.255 0.000 0.756 10 A CB -0.933 17.886 19.000 -0.302 0.000 0.813 10 A HN 1.802 nan 8.150 nan 0.000 0.471 11 G N -1.471 107.112 108.800 -0.362 0.000 2.295 11 G HA2 0.137 4.097 3.960 -0.000 0.000 0.287 11 G HA3 0.137 4.097 3.960 -0.000 0.000 0.287 11 G C 1.442 175.947 174.900 -0.658 0.000 1.055 11 G CA 0.856 45.781 45.100 -0.291 0.000 0.922 11 G HN 2.037 nan 8.290 nan 0.000 0.503 12 G N -1.113 107.004 108.800 -1.137 0.000 2.184 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 12 G C 0.805 175.255 174.900 -0.749 0.000 0.975 12 G CA 1.163 45.271 45.100 -1.653 0.000 0.642 12 G HN 0.850 nan 8.290 nan 0.000 0.536 13 E N -0.639 119.272 120.200 -0.483 0.000 2.502 13 E HA 0.270 4.620 4.350 -0.000 0.000 0.194 13 E C 0.947 177.445 176.600 -0.171 0.000 1.062 13 E CA -0.087 56.160 56.400 -0.256 0.000 0.867 13 E CB 0.340 29.935 29.700 -0.175 0.000 0.888 13 E HN 0.492 nan 8.360 nan 0.000 0.510 14 L N 1.194 122.282 121.223 -0.225 0.000 2.272 14 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 14 L C -0.206 176.615 176.870 -0.081 0.000 1.032 14 L CA -0.562 54.211 54.840 -0.111 0.000 0.810 14 L CB 1.114 43.090 42.059 -0.138 0.000 1.205 14 L HN -0.056 nan 8.230 nan 0.000 0.422 15 G N 4.158 112.999 108.800 0.067 0.000 2.416 15 G HA2 0.430 4.390 3.960 -0.000 0.000 0.324 15 G HA3 0.430 4.390 3.960 -0.000 0.000 0.324 15 G C -1.659 173.460 174.900 0.365 0.000 1.194 15 G CA -0.357 44.859 45.100 0.194 0.000 0.922 15 G HN 0.476 nan 8.290 nan 0.000 0.467 16 W N 1.787 123.260 121.300 0.288 0.000 2.570 16 W HA 0.482 5.142 4.660 -0.000 0.000 0.337 16 W C 0.233 176.745 176.519 -0.012 0.000 1.067 16 W CA -1.607 55.774 57.345 0.061 0.000 1.229 16 W CB 1.563 30.928 29.460 -0.159 0.000 1.355 16 W HN 0.404 nan 8.180 nan 0.000 0.555 17 L N 3.185 124.529 121.223 0.203 0.000 2.485 17 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 17 L C 0.576 177.432 176.870 -0.024 0.000 1.207 17 L CA 0.829 55.715 54.840 0.076 0.000 0.855 17 L CB 0.437 42.482 42.059 -0.023 0.000 1.114 17 L HN 0.514 nan 8.230 nan 0.000 0.485 18 T N 0.793 115.387 114.554 0.066 0.000 2.876 18 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 18 T C -0.976 173.814 174.700 0.150 0.000 1.014 18 T CA -0.747 61.395 62.100 0.069 0.000 0.986 18 T CB 1.502 70.447 68.868 0.129 0.000 1.021 18 T HN 0.779 nan 8.240 nan 0.000 0.458 19 H N 1.384 120.494 119.070 0.067 0.000 2.865 19 H HA 0.554 5.110 4.556 -0.000 0.000 0.362 19 H C -3.109 172.353 175.328 0.224 0.000 1.114 19 H CA -1.661 54.470 56.048 0.137 0.000 1.208 19 H CB 2.172 32.000 29.762 0.111 0.000 1.727 19 H HN 0.417 nan 8.280 nan 0.000 0.534 20 P HA -0.022 nan 4.420 nan 0.000 0.271 20 P C -1.017 176.229 177.300 -0.089 0.000 1.218 20 P CA -0.015 62.798 63.100 -0.478 0.000 0.780 20 P CB 0.196 31.734 31.700 -0.270 0.000 0.901 21 Y N 2.237 122.481 120.300 -0.094 0.000 2.810 21 Y HA 0.190 4.740 4.550 -0.000 0.000 0.332 21 Y C 1.706 177.610 175.900 0.008 0.000 1.243 21 Y CA 2.013 60.113 58.100 0.001 0.000 1.537 21 Y CB -0.427 38.046 38.460 0.022 0.000 1.265 21 Y HN 0.797 nan 8.280 nan 0.000 0.572 22 G N 3.803 112.090 108.800 -0.856 0.000 2.184 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 22 G C 0.012 174.776 174.900 -0.227 0.000 0.975 22 G CA 0.409 45.169 45.100 -0.566 0.000 0.642 22 G HN 0.590 nan 8.290 nan 0.000 0.536 23 K N -0.546 119.759 120.400 -0.158 0.000 2.340 23 K HA 0.672 4.992 4.320 -0.000 0.000 0.244 23 K C 0.905 177.474 176.600 -0.053 0.000 0.973 23 K CA -0.338 55.897 56.287 -0.087 0.000 0.828 23 K CB 2.085 34.548 32.500 -0.062 0.000 1.226 23 K HN 1.239 nan 8.250 nan 0.000 0.437 24 G N 1.136 109.897 108.800 -0.065 0.000 2.520 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 24 G C -1.136 173.742 174.900 -0.036 0.000 1.161 24 G CA -0.406 44.637 45.100 -0.094 0.000 0.946 24 G HN 0.584 nan 8.290 nan 0.000 0.565 25 W N 2.276 123.575 121.300 -0.002 0.000 2.181 25 W HA 0.549 5.209 4.660 -0.000 0.000 0.335 25 W C 0.271 176.864 176.519 0.123 0.000 1.310 25 W CA 0.526 57.899 57.345 0.047 0.000 1.226 25 W CB 0.539 29.994 29.460 -0.008 0.000 1.155 25 W HN 0.402 nan 8.180 nan 0.000 0.565 26 D N 2.116 122.782 120.400 0.444 0.000 2.879 26 D HA 0.160 4.799 4.640 -0.000 0.000 0.236 26 D C -1.296 175.160 176.300 0.259 0.000 1.171 26 D CA -0.853 53.327 54.000 0.301 0.000 0.868 26 D CB 2.576 43.457 40.800 0.136 0.000 1.598 26 D HN 0.079 nan 8.370 nan 0.000 0.497 27 L N 3.217 124.487 121.223 0.078 0.000 2.433 27 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 27 L C -0.565 176.270 176.870 -0.059 0.000 1.128 27 L CA 0.417 55.095 54.840 -0.270 0.000 0.875 27 L CB 0.024 41.919 42.059 -0.272 0.000 1.171 27 L HN 0.265 nan 8.230 nan 0.000 0.463 28 M N 4.264 123.837 119.600 -0.045 0.000 2.664 28 M HA 0.486 4.965 4.480 -0.000 0.000 0.314 28 M C -0.609 175.660 176.300 -0.051 0.000 1.200 28 M CA -0.466 54.827 55.300 -0.013 0.000 0.916 28 M CB 1.790 34.391 32.600 0.002 0.000 1.717 28 M HN 0.515 nan 8.290 nan 0.000 0.470 29 Q N 1.015 120.748 119.800 -0.111 0.000 2.353 29 Q HA 0.610 4.950 4.340 -0.000 0.000 0.268 29 Q C -1.025 174.851 176.000 -0.206 0.000 1.045 29 Q CA -0.689 54.941 55.803 -0.289 0.000 0.811 29 Q CB 2.718 31.290 28.738 -0.277 0.000 1.305 29 Q HN 0.551 nan 8.270 nan 0.000 0.447 30 N N 1.229 119.788 118.700 -0.235 0.000 2.825 30 N HA 0.506 5.246 4.740 -0.000 0.000 0.253 30 N C -1.397 174.024 175.510 -0.148 0.000 1.426 30 N CA -0.519 52.446 53.050 -0.140 0.000 0.851 30 N CB 1.810 40.244 38.487 -0.090 0.000 1.470 30 N HN 0.416 nan 8.380 nan 0.000 0.517 31 I N 1.427 121.937 120.570 -0.099 0.000 2.359 31 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 31 I C -0.103 175.978 176.117 -0.059 0.000 0.987 31 I CA -0.238 61.013 61.300 -0.082 0.000 1.225 31 I CB 1.390 39.350 38.000 -0.065 0.000 1.366 31 I HN 0.282 nan 8.210 nan 0.000 0.466 32 M N 6.336 125.905 119.600 -0.053 0.000 2.263 32 M HA 0.378 4.858 4.480 -0.000 0.000 0.295 32 M C -0.766 175.517 176.300 -0.028 0.000 1.028 32 M CA -0.375 54.903 55.300 -0.037 0.000 0.921 32 M CB 1.175 33.756 32.600 -0.033 0.000 1.601 32 M HN 0.572 nan 8.290 nan 0.000 0.440 33 N N 3.460 122.146 118.700 -0.022 0.000 2.725 33 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 33 N C -0.817 174.681 175.510 -0.019 0.000 1.031 33 N CA 1.617 54.657 53.050 -0.017 0.000 0.720 33 N CB -1.317 37.161 38.487 -0.013 0.000 0.930 33 N HN 0.977 nan 8.380 nan 0.000 0.543 34 D N -2.769 117.618 120.400 -0.023 0.000 3.059 34 D HA -0.220 4.420 4.640 -0.000 0.000 0.220 34 D C -0.045 176.239 176.300 -0.027 0.000 1.169 34 D CA 1.091 55.077 54.000 -0.024 0.000 0.902 34 D CB -0.681 40.107 40.800 -0.019 0.000 1.116 34 D HN 0.484 nan 8.370 nan 0.000 0.417 35 M N -0.313 119.268 119.600 -0.032 0.000 2.602 35 M HA 0.394 4.874 4.480 -0.000 0.000 0.312 35 M C -2.556 173.709 176.300 -0.058 0.000 1.181 35 M CA -1.812 53.468 55.300 -0.035 0.000 0.910 35 M CB 1.909 34.494 32.600 -0.024 0.000 1.723 35 M HN -0.350 nan 8.290 nan 0.000 0.459 36 P HA 0.447 nan 4.420 nan 0.000 0.281 36 P C -1.136 176.073 177.300 -0.151 0.000 1.252 36 P CA -0.168 62.848 63.100 -0.139 0.000 0.778 36 P CB 0.287 31.920 31.700 -0.111 0.000 0.895 37 I N 0.321 120.738 120.570 -0.256 0.000 3.042 37 I HA 0.627 4.796 4.170 -0.000 0.000 0.310 37 I C -1.159 174.692 176.117 -0.443 0.000 1.117 37 I CA -1.475 59.715 61.300 -0.182 0.000 1.003 37 I CB 2.040 40.006 38.000 -0.056 0.000 1.228 37 I HN 0.105 nan 8.210 nan 0.000 0.443 38 Y N 3.299 123.559 120.300 -0.068 0.000 2.562 38 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 38 Y C 0.084 176.027 175.900 0.071 0.000 1.025 38 Y CA -0.879 57.191 58.100 -0.051 0.000 1.082 38 Y CB 2.125 40.502 38.460 -0.139 0.000 1.264 38 Y HN 0.690 nan 8.280 nan 0.000 0.478 39 M N 0.287 119.991 119.600 0.174 0.000 2.603 39 M HA 0.535 5.015 4.480 -0.000 0.000 0.275 39 M C -2.398 173.857 176.300 -0.075 0.000 1.226 39 M CA -0.954 54.421 55.300 0.124 0.000 0.870 39 M CB 2.380 35.040 32.600 0.100 0.000 1.716 39 M HN 0.577 nan 8.290 nan 0.000 0.482 40 Y N 0.715 120.990 120.300 -0.041 0.000 2.327 40 Y HA 0.598 5.147 4.550 -0.000 0.000 0.336 40 Y C 0.247 176.291 175.900 0.241 0.000 1.035 40 Y CA 0.214 58.335 58.100 0.036 0.000 1.165 40 Y CB 1.804 40.140 38.460 -0.206 0.000 1.181 40 Y HN 0.786 nan 8.280 nan 0.000 0.494 41 S N 3.055 119.023 115.700 0.446 0.000 2.542 41 S HA 0.814 5.284 4.470 -0.000 0.000 0.293 41 S C -1.674 172.978 174.600 0.087 0.000 1.089 41 S CA -0.595 57.758 58.200 0.255 0.000 0.961 41 S CB 1.424 64.700 63.200 0.127 0.000 1.062 41 S HN 0.495 nan 8.310 nan 0.000 0.483 42 V N 3.264 123.035 119.914 -0.240 0.000 3.087 42 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 42 V C -1.108 174.814 176.094 -0.286 0.000 1.187 42 V CA -0.400 61.655 62.300 -0.408 0.000 0.999 42 V CB 2.016 33.238 31.823 -1.002 0.000 1.049 42 V HN 1.072 nan 8.190 nan 0.000 0.431 43 c N 4.886 123.361 118.600 -0.208 0.000 3.117 43 c HA 0.397 4.967 4.570 -0.000 0.000 0.278 43 c C 0.163 174.148 174.090 -0.175 0.000 2.067 43 c CA -0.551 55.697 56.329 -0.134 0.000 1.202 43 c CB -1.395 41.108 42.510 -0.011 0.000 2.170 43 c HN 0.924 nan 8.230 nan 0.000 0.600 44 N N 1.031 119.611 118.700 -0.201 0.000 3.298 44 N HA 0.137 4.877 4.740 -0.000 0.000 0.292 44 N C 1.306 176.692 175.510 -0.207 0.000 1.271 44 N CA -0.083 52.857 53.050 -0.183 0.000 1.184 44 N CB 0.830 39.224 38.487 -0.155 0.000 1.452 44 N HN 0.615 nan 8.380 nan 0.000 0.534 45 V N -1.866 117.868 119.914 -0.300 0.000 3.541 45 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 45 V C 1.508 177.429 176.094 -0.287 0.000 1.213 45 V CA 0.625 62.718 62.300 -0.345 0.000 1.149 45 V CB -0.076 31.358 31.823 -0.647 0.000 0.822 45 V HN 0.419 nan 8.190 nan 0.000 0.462 46 M N 1.525 120.980 119.600 -0.243 0.000 2.545 46 M HA 0.299 4.779 4.480 -0.000 0.000 0.264 46 M C 1.170 177.404 176.300 -0.110 0.000 1.155 46 M CA 0.694 55.893 55.300 -0.169 0.000 1.162 46 M CB -0.326 32.186 32.600 -0.147 0.000 1.330 46 M HN 0.659 nan 8.290 nan 0.000 0.479 47 S N 0.095 115.732 115.700 -0.105 0.000 2.541 47 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 47 S C 0.497 175.056 174.600 -0.069 0.000 1.196 47 S CA -0.589 57.567 58.200 -0.074 0.000 1.062 47 S CB 1.808 64.971 63.200 -0.063 0.000 1.009 47 S HN 0.309 nan 8.310 nan 0.000 0.502 48 G N 0.245 109.017 108.800 -0.048 0.000 2.494 48 G HA2 0.405 4.365 3.960 -0.000 0.000 0.270 48 G HA3 0.405 4.365 3.960 -0.000 0.000 0.270 48 G C -0.408 174.476 174.900 -0.026 0.000 1.423 48 G CA -0.531 44.548 45.100 -0.035 0.000 1.055 48 G HN 0.802 nan 8.290 nan 0.000 0.536 49 D N -0.923 119.471 120.400 -0.009 0.000 2.837 49 D HA -0.102 4.538 4.640 -0.000 0.000 0.230 49 D C 0.131 176.435 176.300 0.007 0.000 1.152 49 D CA 0.954 54.957 54.000 0.005 0.000 0.736 49 D CB -0.464 40.338 40.800 0.003 0.000 1.084 49 D HN 0.216 nan 8.370 nan 0.000 0.429 50 Q N 0.461 120.258 119.800 -0.005 0.000 2.261 50 Q HA 0.406 4.746 4.340 -0.000 0.000 0.252 50 Q C 0.041 176.059 176.000 0.030 0.000 0.915 50 Q CA 0.225 56.021 55.803 -0.010 0.000 0.915 50 Q CB 1.533 30.238 28.738 -0.056 0.000 1.204 50 Q HN 0.094 nan 8.270 nan 0.000 0.421 51 D N 2.445 122.890 120.400 0.074 0.000 2.668 51 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 51 D C -1.237 175.226 176.300 0.272 0.000 1.268 51 D CA -0.300 53.804 54.000 0.174 0.000 0.842 51 D CB 0.196 41.148 40.800 0.254 0.000 1.399 51 D HN 0.287 nan 8.370 nan 0.000 0.530 52 N N 1.791 120.570 118.700 0.131 0.000 2.408 52 N HA 0.316 5.056 4.740 -0.000 0.000 0.280 52 N C -0.804 174.897 175.510 0.318 0.000 1.002 52 N CA -0.227 52.959 53.050 0.226 0.000 0.907 52 N CB 1.046 39.526 38.487 -0.011 0.000 1.161 52 N HN 0.202 nan 8.380 nan 0.000 0.488 53 W N 1.769 123.239 121.300 0.285 0.000 2.573 53 W HA 0.508 5.167 4.660 -0.000 0.000 0.326 53 W C -0.266 176.205 176.519 -0.080 0.000 1.049 53 W CA -0.703 56.709 57.345 0.111 0.000 1.220 53 W CB 1.048 30.466 29.460 -0.070 0.000 1.373 53 W HN 0.226 nan 8.180 nan 0.000 0.507 54 L N 4.561 125.694 121.223 -0.151 0.000 2.349 54 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 54 L C -0.542 176.128 176.870 -0.334 0.000 0.996 54 L CA -0.980 53.598 54.840 -0.436 0.000 0.825 54 L CB 1.041 42.462 42.059 -1.063 0.000 1.243 54 L HN 0.451 nan 8.230 nan 0.000 0.412 55 R N 2.737 123.001 120.500 -0.394 0.000 2.562 55 R HA 0.574 4.914 4.340 -0.000 0.000 0.298 55 R C -0.428 175.600 176.300 -0.453 0.000 0.961 55 R CA -0.172 55.686 56.100 -0.404 0.000 0.881 55 R CB 1.493 31.476 30.300 -0.529 0.000 1.159 55 R HN 0.855 nan 8.270 nan 0.000 0.450 56 T N 0.966 115.157 114.554 -0.605 0.000 2.766 56 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 56 T C 0.679 175.265 174.700 -0.189 0.000 1.024 56 T CA -0.785 60.671 62.100 -1.072 0.000 1.018 56 T CB 0.407 68.799 68.868 -0.792 0.000 1.002 56 T HN 0.716 nan 8.240 nan 0.000 0.532 57 N N -0.312 118.387 118.700 -0.001 0.000 2.297 57 N HA -0.062 4.678 4.740 -0.000 0.000 0.232 57 N C -0.572 175.057 175.510 0.199 0.000 1.311 57 N CA -0.506 52.711 53.050 0.277 0.000 0.897 57 N CB 0.066 38.750 38.487 0.329 0.000 1.137 57 N HN 0.840 nan 8.380 nan 0.000 0.449 58 W N 0.876 122.118 121.300 -0.097 0.000 2.266 58 W HA 0.357 5.017 4.660 -0.000 0.000 0.317 58 W C -0.993 175.281 176.519 -0.408 0.000 1.310 58 W CA -0.572 56.416 57.345 -0.596 0.000 1.207 58 W CB 0.296 29.468 29.460 -0.480 0.000 1.199 58 W HN 0.217 nan 8.180 nan 0.000 0.544 59 V N 8.141 127.446 119.914 -1.015 0.000 2.495 59 V HA 0.154 4.274 4.120 -0.000 0.000 0.298 59 V C -0.764 174.640 176.094 -1.151 0.000 1.031 59 V CA -1.224 60.503 62.300 -0.955 0.000 0.871 59 V CB 0.998 32.079 31.823 -1.236 0.000 0.988 59 V HN 0.336 nan 8.190 nan 0.000 0.432 60 Y N 3.942 123.747 120.300 -0.825 0.000 2.402 60 Y HA 0.200 4.750 4.550 -0.000 0.000 0.333 60 Y C 1.536 177.219 175.900 -0.361 0.000 1.076 60 Y CA 0.220 57.909 58.100 -0.686 0.000 1.299 60 Y CB 0.810 39.028 38.460 -0.403 0.000 1.197 60 Y HN 0.666 nan 8.280 nan 0.000 0.517 61 R N 3.626 123.960 120.500 -0.276 0.000 2.115 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 61 R C 1.467 177.785 176.300 0.031 0.000 1.111 61 R CA 1.150 57.260 56.100 0.016 0.000 0.976 61 R CB -0.518 29.760 30.300 -0.036 0.000 0.870 61 R HN 1.112 nan 8.270 nan 0.000 0.445 62 G N 1.028 109.859 108.800 0.051 0.000 2.622 62 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.307 62 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.307 62 G C 0.266 175.141 174.900 -0.042 0.000 1.226 62 G CA 0.652 45.824 45.100 0.119 0.000 0.997 62 G HN 0.634 nan 8.290 nan 0.000 0.551 63 E N 1.108 121.231 120.200 -0.128 0.000 2.465 63 E HA 0.581 4.931 4.350 -0.000 0.000 0.195 63 E C 1.027 177.289 176.600 -0.563 0.000 1.028 63 E CA 0.358 56.606 56.400 -0.254 0.000 0.899 63 E CB 0.281 29.904 29.700 -0.128 0.000 1.032 63 E HN 1.098 nan 8.360 nan 0.000 0.468 64 A N 1.531 123.895 122.820 -0.761 0.000 2.511 64 A HA 0.021 4.341 4.320 -0.000 0.000 0.242 64 A C 0.635 178.007 177.584 -0.353 0.000 1.069 64 A CA -0.044 51.510 52.037 -0.806 0.000 0.763 64 A CB 0.376 19.149 19.000 -0.379 0.000 1.001 64 A HN 0.349 nan 8.150 nan 0.000 0.498 65 E N 0.715 120.765 120.200 -0.250 0.000 2.290 65 E HA 0.076 4.426 4.350 -0.000 0.000 0.199 65 E C 0.709 177.207 176.600 -0.169 0.000 0.912 65 E CA 0.141 56.443 56.400 -0.164 0.000 0.924 65 E CB 0.390 30.023 29.700 -0.111 0.000 0.901 65 E HN 0.685 nan 8.360 nan 0.000 0.487 66 R N 1.720 122.135 120.500 -0.141 0.000 2.534 66 R HA 0.394 4.734 4.340 -0.000 0.000 0.301 66 R C -0.933 175.227 176.300 -0.233 0.000 0.961 66 R CA -0.412 55.550 56.100 -0.230 0.000 0.871 66 R CB 0.884 31.079 30.300 -0.176 0.000 1.170 66 R HN 0.010 nan 8.270 nan 0.000 0.446 67 I N 0.173 120.483 120.570 -0.434 0.000 2.525 67 I HA 0.569 4.739 4.170 -0.000 0.000 0.301 67 I C -1.204 174.526 176.117 -0.645 0.000 0.992 67 I CA -0.876 60.209 61.300 -0.358 0.000 1.162 67 I CB 1.500 39.254 38.000 -0.410 0.000 1.332 67 I HN 0.363 nan 8.210 nan 0.000 0.458 68 F N 4.844 124.531 119.950 -0.438 0.000 2.495 68 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 68 F C -0.170 175.433 175.800 -0.328 0.000 1.103 68 F CA -0.573 57.122 58.000 -0.508 0.000 0.949 68 F CB 1.925 40.329 39.000 -0.993 0.000 1.142 68 F HN 0.284 nan 8.300 nan 0.000 0.457 69 I N 2.678 123.257 120.570 0.015 0.000 2.448 69 I HA 0.258 4.427 4.170 -0.000 0.000 0.281 69 I C -0.691 175.567 176.117 0.236 0.000 1.027 69 I CA -0.421 60.959 61.300 0.133 0.000 1.111 69 I CB 1.638 39.678 38.000 0.067 0.000 1.236 69 I HN 0.571 nan 8.210 nan 0.000 0.452 70 E N 7.639 128.037 120.200 0.329 0.000 2.166 70 E HA 0.615 4.965 4.350 -0.000 0.000 0.275 70 E C -1.550 175.255 176.600 0.342 0.000 0.941 70 E CA -0.627 55.973 56.400 0.333 0.000 0.784 70 E CB 1.517 31.430 29.700 0.355 0.000 1.115 70 E HN 0.533 nan 8.360 nan 0.000 0.399 71 L N 4.050 125.492 121.223 0.366 0.000 2.346 71 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 71 L C -0.335 176.826 176.870 0.486 0.000 1.006 71 L CA -0.887 54.209 54.840 0.426 0.000 0.817 71 L CB 1.797 44.140 42.059 0.474 0.000 1.272 71 L HN 0.400 nan 8.230 nan 0.000 0.421 72 K N 4.139 124.786 120.400 0.411 0.000 2.376 72 K HA 0.742 5.062 4.320 -0.000 0.000 0.257 72 K C -1.283 175.529 176.600 0.353 0.000 0.939 72 K CA -0.505 55.954 56.287 0.286 0.000 0.809 72 K CB 2.170 34.764 32.500 0.157 0.000 1.121 72 K HN 0.450 nan 8.250 nan 0.000 0.425 73 F N -1.785 118.225 119.950 0.099 0.000 2.693 73 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 73 F C -0.637 175.205 175.800 0.070 0.000 1.129 73 F CA -1.127 56.919 58.000 0.077 0.000 0.948 73 F CB 1.221 40.287 39.000 0.110 0.000 1.315 73 F HN 0.399 nan 8.300 nan 0.000 0.447 74 T N -0.466 114.176 114.554 0.147 0.000 2.940 74 T HA 0.875 5.224 4.350 -0.000 0.000 0.288 74 T C -1.278 173.554 174.700 0.220 0.000 1.033 74 T CA -0.857 61.273 62.100 0.049 0.000 1.033 74 T CB 1.844 70.703 68.868 -0.016 0.000 1.079 74 T HN 0.828 nan 8.240 nan 0.000 0.496 75 V N 1.118 121.136 119.914 0.173 0.000 2.808 75 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 75 V C -0.240 175.941 176.094 0.145 0.000 1.099 75 V CA -1.118 61.318 62.300 0.227 0.000 0.920 75 V CB 2.061 34.081 31.823 0.327 0.000 1.014 75 V HN 1.058 nan 8.190 nan 0.000 0.425 76 R N 2.390 122.992 120.500 0.170 0.000 2.428 76 R HA 0.329 4.669 4.340 -0.000 0.000 0.294 76 R C -0.181 176.192 176.300 0.122 0.000 1.000 76 R CA -0.514 55.665 56.100 0.131 0.000 0.960 76 R CB 1.057 31.456 30.300 0.164 0.000 1.076 76 R HN 0.862 nan 8.270 nan 0.000 0.475 77 D N 3.095 123.522 120.400 0.045 0.000 2.425 77 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 77 D C 0.590 176.938 176.300 0.081 0.000 1.147 77 D CA -0.052 53.982 54.000 0.056 0.000 0.879 77 D CB 0.922 41.734 40.800 0.020 0.000 1.179 77 D HN 0.642 nan 8.370 nan 0.000 0.456 78 c N 3.303 122.018 118.600 0.192 0.000 2.409 78 c HA -0.126 4.443 4.570 -0.000 0.000 0.284 78 c C 1.952 176.192 174.090 0.249 0.000 1.354 78 c CA 0.481 56.996 56.329 0.311 0.000 1.787 78 c CB -1.398 41.235 42.510 0.206 0.000 1.900 78 c HN 0.679 nan 8.230 nan 0.000 0.520 79 N N 0.577 119.339 118.700 0.104 0.000 2.398 79 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 79 N C 1.508 177.017 175.510 -0.002 0.000 1.122 79 N CA 0.709 53.797 53.050 0.063 0.000 0.866 79 N CB 0.023 38.533 38.487 0.038 0.000 0.970 79 N HN 0.613 nan 8.380 nan 0.000 0.462 80 S N -0.284 115.340 115.700 -0.125 0.000 2.593 80 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 80 S C 0.059 174.407 174.600 -0.420 0.000 0.966 80 S CA -0.364 57.663 58.200 -0.288 0.000 0.914 80 S CB -0.313 62.681 63.200 -0.343 0.000 0.776 80 S HN 0.052 nan 8.310 nan 0.000 0.523 81 F N 2.326 122.253 119.950 -0.037 0.000 2.405 81 F HA 0.439 4.966 4.527 -0.000 0.000 0.355 81 F C -1.390 174.381 175.800 -0.049 0.000 1.121 81 F CA -2.339 55.626 58.000 -0.058 0.000 1.112 81 F CB 1.143 40.117 39.000 -0.042 0.000 1.126 81 F HN -0.022 nan 8.300 nan 0.000 0.481 82 P HA -0.175 nan 4.420 nan 0.000 0.215 82 P C 1.881 179.211 177.300 0.049 0.000 1.157 82 P CA 1.782 64.901 63.100 0.032 0.000 0.874 82 P CB -0.029 31.674 31.700 0.004 0.000 0.790 83 G N -0.990 107.847 108.800 0.063 0.000 2.808 83 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 83 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 83 G C 1.373 176.303 174.900 0.050 0.000 1.210 83 G CA 2.472 47.599 45.100 0.047 0.000 0.777 83 G HN 0.579 nan 8.290 nan 0.000 0.640 84 G N -2.006 106.847 108.800 0.089 0.000 3.180 84 G HA2 0.367 4.327 3.960 -0.000 0.000 0.197 84 G HA3 0.367 4.327 3.960 -0.000 0.000 0.197 84 G C 0.731 175.683 174.900 0.087 0.000 1.149 84 G CA 1.187 46.333 45.100 0.076 0.000 0.847 84 G HN 2.286 nan 8.290 nan 0.000 0.469 85 A N -0.637 122.198 122.820 0.026 0.000 2.451 85 A HA 0.240 4.560 4.320 -0.000 0.000 0.273 85 A C 1.195 178.753 177.584 -0.043 0.000 1.384 85 A CA 1.367 53.367 52.037 -0.061 0.000 0.719 85 A CB -1.767 17.163 19.000 -0.117 0.000 1.146 85 A HN 2.081 nan 8.150 nan 0.000 0.353 86 S N 0.226 115.899 115.700 -0.044 0.000 2.522 86 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 86 S C 1.331 175.915 174.600 -0.027 0.000 0.986 86 S CA 1.490 59.676 58.200 -0.023 0.000 0.929 86 S CB -0.327 62.863 63.200 -0.017 0.000 0.769 86 S HN 2.240 nan 8.310 nan 0.000 0.529 87 S N 0.038 115.708 115.700 -0.049 0.000 2.668 87 S HA 0.357 4.827 4.470 -0.000 0.000 0.244 87 S C -0.116 174.451 174.600 -0.054 0.000 1.140 87 S CA -0.686 57.489 58.200 -0.042 0.000 1.134 87 S CB -0.659 62.515 63.200 -0.044 0.000 0.954 87 S HN 0.381 nan 8.310 nan 0.000 0.490 88 c N 2.345 120.916 118.600 -0.047 0.000 2.466 88 c HA 0.787 5.357 4.570 -0.000 0.000 0.379 88 c C -0.282 173.816 174.090 0.014 0.000 1.251 88 c CA -0.072 56.233 56.329 -0.041 0.000 2.263 88 c CB 0.312 42.810 42.510 -0.021 0.000 2.511 88 c HN 0.609 nan 8.230 nan 0.000 0.573 89 K N 2.886 123.303 120.400 0.027 0.000 2.395 89 K HA 0.417 4.737 4.320 -0.000 0.000 0.247 89 K C -0.154 176.503 176.600 0.096 0.000 0.973 89 K CA -0.425 55.895 56.287 0.054 0.000 0.828 89 K CB 1.412 33.938 32.500 0.043 0.000 1.272 89 K HN 0.737 nan 8.250 nan 0.000 0.439 90 E N 0.128 120.393 120.200 0.109 0.000 2.660 90 E HA 0.082 4.431 4.350 -0.000 0.000 0.216 90 E C -0.413 176.288 176.600 0.169 0.000 0.986 90 E CA -0.046 56.443 56.400 0.149 0.000 1.037 90 E CB 1.139 30.917 29.700 0.131 0.000 1.041 90 E HN 0.707 nan 8.360 nan 0.000 0.480 91 T N -1.518 113.120 114.554 0.140 0.000 2.907 91 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 91 T C -0.477 174.340 174.700 0.195 0.000 1.066 91 T CA -0.928 61.237 62.100 0.108 0.000 1.012 91 T CB 1.455 70.328 68.868 0.009 0.000 1.184 91 T HN 0.092 nan 8.240 nan 0.000 0.522 92 F N -1.225 118.731 119.950 0.010 0.000 2.685 92 F HA 0.792 5.319 4.527 -0.000 0.000 0.315 92 F C -1.353 174.453 175.800 0.009 0.000 1.126 92 F CA -1.316 56.702 58.000 0.029 0.000 0.950 92 F CB 1.209 40.269 39.000 0.100 0.000 1.360 92 F HN 0.442 nan 8.300 nan 0.000 0.469 93 N N 1.520 120.289 118.700 0.115 0.000 2.361 93 N HA 0.561 5.301 4.740 -0.000 0.000 0.302 93 N C -1.807 173.719 175.510 0.026 0.000 1.074 93 N CA -0.483 52.531 53.050 -0.060 0.000 0.850 93 N CB 2.306 40.797 38.487 0.007 0.000 1.228 93 N HN 0.794 nan 8.380 nan 0.000 0.491 94 L N 2.375 123.497 121.223 -0.169 0.000 2.322 94 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 94 L C -1.580 175.178 176.870 -0.187 0.000 1.014 94 L CA -0.396 54.383 54.840 -0.102 0.000 0.815 94 L CB 0.623 42.631 42.059 -0.085 0.000 1.247 94 L HN 0.435 nan 8.230 nan 0.000 0.421 95 Y N 3.868 124.154 120.300 -0.024 0.000 2.605 95 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 95 Y C -0.820 175.289 175.900 0.349 0.000 1.036 95 Y CA -0.420 57.810 58.100 0.217 0.000 1.065 95 Y CB 1.977 40.649 38.460 0.353 0.000 1.288 95 Y HN 0.636 nan 8.280 nan 0.000 0.481 96 Y N -0.556 119.987 120.300 0.405 0.000 2.644 96 Y HA 0.993 5.543 4.550 -0.000 0.000 0.338 96 Y C -1.571 174.402 175.900 0.122 0.000 1.119 96 Y CA -1.686 56.603 58.100 0.316 0.000 1.060 96 Y CB 1.607 40.120 38.460 0.088 0.000 1.294 96 Y HN 0.692 nan 8.280 nan 0.000 0.472 97 A N 1.374 124.005 122.820 -0.316 0.000 2.520 97 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 97 A C -1.554 176.005 177.584 -0.043 0.000 1.051 97 A CA -0.943 50.728 52.037 -0.610 0.000 0.690 97 A CB 1.629 19.870 19.000 -1.265 0.000 1.281 97 A HN 0.797 nan 8.150 nan 0.000 0.402 98 E N 0.730 120.911 120.200 -0.031 0.000 2.242 98 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 98 E C -0.257 176.446 176.600 0.171 0.000 1.002 98 E CA -0.332 56.169 56.400 0.168 0.000 0.841 98 E CB 1.711 31.483 29.700 0.120 0.000 1.109 98 E HN 0.806 nan 8.360 nan 0.000 0.394 99 S N 0.720 116.578 115.700 0.263 0.000 2.565 99 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 99 S C -0.377 174.351 174.600 0.213 0.000 1.153 99 S CA -0.863 57.456 58.200 0.199 0.000 0.835 99 S CB 1.458 64.757 63.200 0.165 0.000 1.122 99 S HN 0.374 nan 8.310 nan 0.000 0.462 100 D N 0.420 120.854 120.400 0.056 0.000 2.348 100 D HA 0.228 4.868 4.640 -0.000 0.000 0.211 100 D C 0.544 176.807 176.300 -0.061 0.000 0.998 100 D CA 0.636 54.674 54.000 0.063 0.000 0.873 100 D CB 0.122 40.922 40.800 0.001 0.000 0.925 100 D HN 0.634 nan 8.370 nan 0.000 0.524 101 L N -1.423 119.560 121.223 -0.401 0.000 2.388 101 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 101 L C -0.722 175.291 176.870 -1.429 0.000 0.998 101 L CA -1.042 53.323 54.840 -0.792 0.000 0.817 101 L CB 2.453 44.174 42.059 -0.562 0.000 1.338 101 L HN -0.412 nan 8.230 nan 0.000 0.414 102 D N 1.143 120.550 120.400 -1.655 0.000 2.343 102 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 102 D C 0.116 176.050 176.300 -0.609 0.000 1.187 102 D CA 0.315 53.526 54.000 -1.315 0.000 0.875 102 D CB 0.678 40.993 40.800 -0.808 0.000 1.136 102 D HN 0.552 nan 8.370 nan 0.000 0.469 103 Y N 3.071 123.284 120.300 -0.145 0.000 2.529 103 Y HA 0.168 4.718 4.550 -0.000 0.000 0.290 103 Y C 2.077 177.965 175.900 -0.020 0.000 1.177 103 Y CA 0.483 58.541 58.100 -0.069 0.000 1.305 103 Y CB -0.225 38.207 38.460 -0.047 0.000 1.047 103 Y HN 0.700 nan 8.280 nan 0.000 0.522 104 G N 0.694 109.577 108.800 0.139 0.000 2.629 104 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.313 104 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.313 104 G C 1.321 176.310 174.900 0.149 0.000 1.217 104 G CA 1.378 46.559 45.100 0.135 0.000 0.994 104 G HN 0.448 nan 8.290 nan 0.000 0.549 105 T N -1.100 113.519 114.554 0.109 0.000 3.148 105 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 105 T C 1.018 175.772 174.700 0.089 0.000 1.134 105 T CA 1.230 63.389 62.100 0.097 0.000 1.051 105 T CB -0.200 68.712 68.868 0.073 0.000 0.959 105 T HN 0.744 nan 8.240 nan 0.000 0.525 106 N N 0.971 119.718 118.700 0.078 0.000 2.968 106 N HA 0.109 4.849 4.740 -0.000 0.000 0.271 106 N C -0.999 174.482 175.510 -0.049 0.000 1.174 106 N CA -0.628 52.428 53.050 0.011 0.000 1.096 106 N CB -0.202 38.283 38.487 -0.003 0.000 1.403 106 N HN 0.321 nan 8.380 nan 0.000 0.522 107 F N 3.006 122.832 119.950 -0.207 0.000 2.445 107 F HA 0.253 4.780 4.527 -0.000 0.000 0.359 107 F C -0.540 175.015 175.800 -0.408 0.000 1.101 107 F CA -0.326 57.488 58.000 -0.311 0.000 1.177 107 F CB 0.775 39.584 39.000 -0.319 0.000 1.110 107 F HN 0.291 nan 8.300 nan 0.000 0.522 108 Q N 6.805 126.044 119.800 -0.935 0.000 2.347 108 Q HA 0.167 4.507 4.340 -0.000 0.000 0.265 108 Q C 0.637 176.019 176.000 -1.030 0.000 1.024 108 Q CA -0.441 54.802 55.803 -0.934 0.000 0.731 108 Q CB 1.839 30.215 28.738 -0.603 0.000 1.245 108 Q HN 0.827 nan 8.270 nan 0.000 0.472 109 K N 0.944 120.456 120.400 -1.480 0.000 2.152 109 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 109 K C 1.568 177.831 176.600 -0.562 0.000 1.048 109 K CA 1.101 56.594 56.287 -1.324 0.000 0.933 109 K CB 0.274 31.909 32.500 -1.442 0.000 0.721 109 K HN 0.331 nan 8.250 nan 0.000 0.447 110 R N 0.510 120.740 120.500 -0.450 0.000 2.193 110 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 110 R C 1.681 177.881 176.300 -0.167 0.000 1.110 110 R CA 0.793 56.745 56.100 -0.246 0.000 0.988 110 R CB -0.083 30.082 30.300 -0.226 0.000 0.871 110 R HN 0.180 nan 8.270 nan 0.000 0.458 111 L N -0.070 121.038 121.223 -0.192 0.000 2.599 111 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 111 L C -0.080 176.637 176.870 -0.257 0.000 1.141 111 L CA -0.122 54.589 54.840 -0.214 0.000 0.877 111 L CB 0.033 41.910 42.059 -0.303 0.000 1.009 111 L HN -0.036 nan 8.230 nan 0.000 0.447 112 F N -0.401 119.435 119.950 -0.190 0.000 2.379 112 F HA 0.301 4.828 4.527 -0.000 0.000 0.332 112 F C 0.772 176.624 175.800 0.087 0.000 1.096 112 F CA -0.327 57.640 58.000 -0.054 0.000 1.105 112 F CB 1.330 40.324 39.000 -0.010 0.000 1.189 112 F HN -0.304 nan 8.300 nan 0.000 0.515 113 T N 2.445 117.116 114.554 0.194 0.000 2.829 113 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 113 T C -0.568 174.301 174.700 0.282 0.000 0.999 113 T CA -0.956 61.246 62.100 0.170 0.000 0.983 113 T CB 1.387 70.201 68.868 -0.091 0.000 0.968 113 T HN 0.415 nan 8.240 nan 0.000 0.446 114 K N 2.853 123.285 120.400 0.054 0.000 2.322 114 K HA 0.215 4.535 4.320 -0.000 0.000 0.283 114 K C 0.426 176.934 176.600 -0.154 0.000 1.042 114 K CA -0.562 55.457 56.287 -0.447 0.000 0.958 114 K CB 0.331 32.501 32.500 -0.550 0.000 0.984 114 K HN 0.278 nan 8.250 nan 0.000 0.473 115 I N 2.095 122.573 120.570 -0.154 0.000 2.429 115 I HA 0.104 4.274 4.170 -0.000 0.000 0.247 115 I C 0.493 176.519 176.117 -0.151 0.000 1.099 115 I CA 0.797 62.039 61.300 -0.097 0.000 1.422 115 I CB -0.737 37.206 38.000 -0.096 0.000 1.112 115 I HN 0.735 nan 8.210 nan 0.000 0.430 116 D N -1.990 118.283 120.400 -0.212 0.000 2.694 116 D HA 0.197 4.837 4.640 -0.000 0.000 0.260 116 D C -1.144 175.015 176.300 -0.236 0.000 1.250 116 D CA -0.319 53.569 54.000 -0.186 0.000 0.763 116 D CB 1.326 42.039 40.800 -0.145 0.000 1.311 116 D HN -0.197 nan 8.370 nan 0.000 0.420 117 T N 1.979 116.417 114.554 -0.194 0.000 2.743 117 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 117 T C 0.107 174.652 174.700 -0.257 0.000 0.945 117 T CA -0.493 61.480 62.100 -0.213 0.000 1.030 117 T CB 0.222 69.013 68.868 -0.128 0.000 0.912 117 T HN 0.165 nan 8.240 nan 0.000 0.483 118 I N 3.313 123.602 120.570 -0.469 0.000 2.331 118 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 118 I C 0.488 176.387 176.117 -0.364 0.000 0.998 118 I CA -0.776 60.200 61.300 -0.540 0.000 1.267 118 I CB 0.654 37.922 38.000 -1.219 0.000 1.386 118 I HN 0.643 nan 8.210 nan 0.000 0.476 119 A N 9.175 131.952 122.820 -0.071 0.000 2.413 119 A HA 0.901 5.221 4.320 -0.000 0.000 0.307 119 A C -2.648 175.105 177.584 0.282 0.000 1.087 119 A CA -1.385 50.711 52.037 0.098 0.000 0.750 119 A CB 1.681 20.720 19.000 0.065 0.000 1.296 119 A HN 0.493 nan 8.150 nan 0.000 0.423 120 P HA 0.257 nan 4.420 nan 0.000 0.286 120 P C -0.615 176.754 177.300 0.115 0.000 1.269 120 P CA -0.042 63.223 63.100 0.275 0.000 0.787 120 P CB 1.289 33.139 31.700 0.250 0.000 0.920 121 D N 0.823 121.253 120.400 0.049 0.000 2.183 121 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 121 D C 0.269 176.572 176.300 0.005 0.000 0.969 121 D CA 1.588 55.604 54.000 0.027 0.000 0.842 121 D CB 0.289 41.096 40.800 0.011 0.000 0.957 121 D HN 0.401 nan 8.370 nan 0.000 0.484 122 E N 0.435 120.617 120.200 -0.030 0.000 2.186 122 E HA 0.287 4.637 4.350 -0.000 0.000 0.255 122 E C -0.535 176.040 176.600 -0.040 0.000 0.881 122 E CA -0.536 55.840 56.400 -0.040 0.000 0.752 122 E CB 1.970 31.626 29.700 -0.072 0.000 1.176 122 E HN 0.125 nan 8.360 nan 0.000 0.421 123 I N 1.612 122.178 120.570 -0.007 0.000 2.532 123 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 123 I C 0.069 176.171 176.117 -0.024 0.000 1.014 123 I CA 0.102 61.408 61.300 0.009 0.000 1.340 123 I CB 1.056 39.082 38.000 0.042 0.000 1.422 123 I HN 0.190 nan 8.210 nan 0.000 0.528 124 T N 6.833 121.373 114.554 -0.023 0.000 2.780 124 T HA 0.435 4.785 4.350 -0.000 0.000 0.294 124 T C -0.266 174.441 174.700 0.012 0.000 0.949 124 T CA -0.466 61.598 62.100 -0.060 0.000 1.074 124 T CB 0.762 69.559 68.868 -0.117 0.000 0.910 124 T HN 0.446 nan 8.240 nan 0.000 0.501 125 V N 1.118 121.044 119.914 0.021 0.000 3.096 125 V HA 0.585 4.705 4.120 -0.000 0.000 0.319 125 V C 1.313 177.503 176.094 0.160 0.000 1.103 125 V CA -0.685 61.652 62.300 0.062 0.000 1.016 125 V CB 1.540 33.383 31.823 0.032 0.000 1.090 125 V HN 0.698 nan 8.190 nan 0.000 0.449 126 S N 1.045 116.809 115.700 0.106 0.000 2.383 126 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 126 S C 1.924 176.659 174.600 0.225 0.000 1.030 126 S CA 2.120 60.404 58.200 0.139 0.000 1.002 126 S CB -0.467 62.719 63.200 -0.024 0.000 0.829 126 S HN 1.227 nan 8.310 nan 0.000 0.467 127 S N 1.000 116.777 115.700 0.128 0.000 2.515 127 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 127 S C 1.137 175.804 174.600 0.110 0.000 0.987 127 S CA 0.639 58.901 58.200 0.103 0.000 0.936 127 S CB -0.251 62.986 63.200 0.061 0.000 0.766 127 S HN 0.356 nan 8.310 nan 0.000 0.528 128 D N 1.297 121.757 120.400 0.100 0.000 2.219 128 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 128 D C 1.315 177.560 176.300 -0.091 0.000 0.970 128 D CA 0.744 54.736 54.000 -0.013 0.000 0.851 128 D CB -0.385 40.314 40.800 -0.168 0.000 0.943 128 D HN 0.475 nan 8.370 nan 0.000 0.488 129 F N 1.164 121.105 119.950 -0.015 0.000 2.095 129 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 129 F C 2.540 178.338 175.800 -0.003 0.000 1.104 129 F CA 0.902 58.892 58.000 -0.016 0.000 1.232 129 F CB -0.261 38.720 39.000 -0.032 0.000 0.987 129 F HN -0.126 nan 8.300 nan 0.000 0.475 130 E N 0.535 120.839 120.200 0.173 0.000 2.106 130 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 130 E C 1.986 178.619 176.600 0.055 0.000 0.984 130 E CA 1.118 57.573 56.400 0.092 0.000 0.806 130 E CB -0.347 29.394 29.700 0.068 0.000 0.750 130 E HN 0.242 nan 8.360 nan 0.000 0.458 131 A N 0.000 122.850 122.820 0.050 0.000 2.238 131 A HA 0.086 4.406 4.320 -0.000 0.000 0.208 131 A C 0.464 178.066 177.584 0.029 0.000 1.177 131 A CA 0.431 52.486 52.037 0.031 0.000 0.804 131 A CB -0.319 18.701 19.000 0.033 0.000 0.823 131 A HN 0.248 nan 8.150 nan 0.000 0.482 132 R N -0.065 120.443 120.500 0.013 0.000 3.322 132 R HA -0.207 4.132 4.340 -0.000 0.000 0.253 132 R C -0.202 176.108 176.300 0.017 0.000 0.987 132 R CA 0.960 57.050 56.100 -0.016 0.000 0.666 132 R CB -2.279 28.018 30.300 -0.005 0.000 1.072 132 R HN 0.872 nan 8.270 nan 0.000 0.447 133 H N -0.218 118.778 119.070 -0.122 0.000 2.519 133 H HA 0.326 4.882 4.556 -0.000 0.000 0.316 133 H C -0.484 174.754 175.328 -0.150 0.000 1.065 133 H CA -0.827 55.154 56.048 -0.112 0.000 1.264 133 H CB 0.935 30.645 29.762 -0.087 0.000 1.413 133 H HN -0.053 nan 8.280 nan 0.000 0.465 134 V N 7.042 126.845 119.914 -0.186 0.000 2.348 134 V HA 0.096 4.216 4.120 -0.000 0.000 0.270 134 V C -0.163 175.707 176.094 -0.373 0.000 1.037 134 V CA -0.464 61.682 62.300 -0.256 0.000 0.872 134 V CB 0.798 32.550 31.823 -0.119 0.000 1.002 134 V HN 0.724 nan 8.190 nan 0.000 0.464 135 K N 5.202 125.343 120.400 -0.433 0.000 2.257 135 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 135 K C -0.701 175.760 176.600 -0.232 0.000 1.098 135 K CA -0.513 55.568 56.287 -0.344 0.000 0.943 135 K CB 1.019 33.320 32.500 -0.331 0.000 1.316 135 K HN 0.427 nan 8.250 nan 0.000 0.447 136 L N 4.174 125.287 121.223 -0.183 0.000 2.259 136 L HA 0.205 4.545 4.340 -0.000 0.000 0.288 136 L C -0.481 176.249 176.870 -0.234 0.000 1.051 136 L CA -0.184 54.550 54.840 -0.178 0.000 0.824 136 L CB 0.135 42.135 42.059 -0.098 0.000 1.206 136 L HN 0.480 nan 8.230 nan 0.000 0.429 137 N N 3.657 122.096 118.700 -0.436 0.000 2.508 137 N HA 0.270 5.010 4.740 -0.000 0.000 0.264 137 N C -0.951 174.304 175.510 -0.424 0.000 1.216 137 N CA -0.150 52.565 53.050 -0.558 0.000 0.943 137 N CB 1.765 39.555 38.487 -1.163 0.000 1.113 137 N HN 0.326 nan 8.380 nan 0.000 0.447 138 V N 1.681 121.505 119.914 -0.150 0.000 2.531 138 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 138 V C -0.258 175.942 176.094 0.178 0.000 1.034 138 V CA -0.656 61.680 62.300 0.060 0.000 0.865 138 V CB 1.985 33.848 31.823 0.066 0.000 0.995 138 V HN 0.529 nan 8.190 nan 0.000 0.424 139 E N 3.032 123.440 120.200 0.346 0.000 2.293 139 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 139 E C -1.067 175.691 176.600 0.262 0.000 0.879 139 E CA -0.548 56.039 56.400 0.310 0.000 0.756 139 E CB 3.326 33.268 29.700 0.403 0.000 1.208 139 E HN 0.811 nan 8.360 nan 0.000 0.428 140 E N 2.317 122.637 120.200 0.199 0.000 2.272 140 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 140 E C -0.860 175.819 176.600 0.132 0.000 0.877 140 E CA -0.712 55.808 56.400 0.201 0.000 0.755 140 E CB 1.290 31.137 29.700 0.246 0.000 1.192 140 E HN 0.172 nan 8.360 nan 0.000 0.422 141 R N 1.021 121.568 120.500 0.078 0.000 2.867 141 R HA 0.543 4.883 4.340 -0.000 0.000 0.268 141 R C -1.000 175.199 176.300 -0.168 0.000 1.014 141 R CA -0.813 55.267 56.100 -0.034 0.000 0.946 141 R CB 1.846 32.108 30.300 -0.063 0.000 1.208 141 R HN 0.726 nan 8.270 nan 0.000 0.477 142 S N -0.837 114.671 115.700 -0.320 0.000 2.570 142 S HA 0.804 5.274 4.470 -0.000 0.000 0.286 142 S C -0.774 173.508 174.600 -0.530 0.000 1.099 142 S CA -0.703 57.113 58.200 -0.640 0.000 0.913 142 S CB 2.089 64.606 63.200 -1.138 0.000 1.085 142 S HN 0.198 nan 8.310 nan 0.000 0.480 143 V N 0.539 120.083 119.914 -0.616 0.000 2.888 143 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 143 V C 0.351 176.133 176.094 -0.520 0.000 1.114 143 V CA 0.286 62.233 62.300 -0.587 0.000 0.940 143 V CB 1.698 32.974 31.823 -0.911 0.000 1.021 143 V HN 1.552 nan 8.190 nan 0.000 0.426 144 G N 3.499 112.074 108.800 -0.375 0.000 2.328 144 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 144 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 144 G C -3.412 171.388 174.900 -0.166 0.000 1.413 144 G CA -0.631 44.308 45.100 -0.268 0.000 0.817 144 G HN 0.589 nan 8.290 nan 0.000 0.546 145 P HA 0.543 nan 4.420 nan 0.000 0.280 145 P C -0.342 176.893 177.300 -0.108 0.000 1.244 145 P CA -0.367 62.665 63.100 -0.113 0.000 0.784 145 P CB 1.178 32.833 31.700 -0.075 0.000 0.913 146 L N 2.021 123.162 121.223 -0.136 0.000 2.357 146 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 146 L C 1.439 178.270 176.870 -0.064 0.000 1.080 146 L CA -0.204 54.578 54.840 -0.095 0.000 0.803 146 L CB 1.114 43.086 42.059 -0.145 0.000 1.174 146 L HN 0.545 nan 8.230 nan 0.000 0.443 147 T N -3.166 111.371 114.554 -0.028 0.000 3.009 147 T HA 0.249 4.599 4.350 -0.000 0.000 0.267 147 T C 0.727 175.411 174.700 -0.026 0.000 0.942 147 T CA -0.536 61.545 62.100 -0.032 0.000 0.883 147 T CB 0.347 69.201 68.868 -0.022 0.000 1.192 147 T HN 0.339 nan 8.240 nan 0.000 0.524 148 R N 1.230 121.727 120.500 -0.005 0.000 2.606 148 R HA 0.539 4.879 4.340 -0.000 0.000 0.249 148 R C 1.175 177.441 176.300 -0.056 0.000 1.127 148 R CA -0.708 55.390 56.100 -0.002 0.000 1.133 148 R CB 0.841 31.171 30.300 0.050 0.000 1.243 148 R HN 0.056 nan 8.270 nan 0.000 0.558 149 K N -0.208 120.152 120.400 -0.066 0.000 2.103 149 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 149 K C 0.780 177.065 176.600 -0.525 0.000 1.048 149 K CA 1.789 57.925 56.287 -0.252 0.000 0.930 149 K CB 0.018 32.469 32.500 -0.082 0.000 0.716 149 K HN 0.711 nan 8.250 nan 0.000 0.444 150 G N -1.592 107.002 108.800 -0.344 0.000 2.663 150 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 150 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 150 G C -1.543 173.201 174.900 -0.260 0.000 1.372 150 G CA -0.721 43.865 45.100 -0.856 0.000 0.781 150 G HN 0.192 nan 8.290 nan 0.000 0.491 151 F N -2.386 117.270 119.950 -0.489 0.000 2.713 151 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 151 F C -1.968 173.739 175.800 -0.154 0.000 1.141 151 F CA -1.942 55.989 58.000 -0.115 0.000 0.939 151 F CB 1.140 40.151 39.000 0.019 0.000 1.325 151 F HN 0.513 nan 8.300 nan 0.000 0.453 152 Y N 1.078 121.623 120.300 0.408 0.000 2.562 152 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 152 Y C -0.810 175.373 175.900 0.472 0.000 1.025 152 Y CA -1.245 57.069 58.100 0.358 0.000 1.082 152 Y CB 1.724 40.457 38.460 0.454 0.000 1.264 152 Y HN 0.439 nan 8.280 nan 0.000 0.478 153 L N 1.578 123.071 121.223 0.451 0.000 2.334 153 L HA 0.868 5.207 4.340 -0.000 0.000 0.270 153 L C -0.345 176.535 176.870 0.015 0.000 1.018 153 L CA -1.030 53.936 54.840 0.211 0.000 0.811 153 L CB 1.468 43.486 42.059 -0.068 0.000 1.271 153 L HN 0.783 nan 8.230 nan 0.000 0.443 154 A N 1.384 124.107 122.820 -0.162 0.000 2.515 154 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 154 A C -1.641 175.566 177.584 -0.628 0.000 1.059 154 A CA -0.407 51.415 52.037 -0.358 0.000 0.698 154 A CB 1.068 19.948 19.000 -0.201 0.000 1.289 154 A HN 0.357 nan 8.150 nan 0.000 0.404 155 F N 0.840 120.709 119.950 -0.135 0.000 2.444 155 F HA 0.592 5.119 4.527 -0.000 0.000 0.342 155 F C 0.496 176.209 175.800 -0.146 0.000 1.121 155 F CA -0.243 57.708 58.000 -0.081 0.000 0.997 155 F CB 2.088 40.897 39.000 -0.318 0.000 1.130 155 F HN 0.647 nan 8.300 nan 0.000 0.454 156 Q N 2.928 122.715 119.800 -0.021 0.000 2.322 156 Q HA 0.296 4.636 4.340 -0.000 0.000 0.265 156 Q C -1.688 174.346 176.000 0.058 0.000 0.985 156 Q CA -0.792 54.746 55.803 -0.441 0.000 0.849 156 Q CB 1.819 29.963 28.738 -0.991 0.000 1.274 156 Q HN 0.774 nan 8.270 nan 0.000 0.449 157 D N 3.517 123.973 120.400 0.094 0.000 2.168 157 D HA 0.289 4.929 4.640 -0.000 0.000 0.246 157 D C 0.167 176.430 176.300 -0.061 0.000 1.050 157 D CA -0.593 53.406 54.000 -0.003 0.000 0.857 157 D CB 0.883 41.468 40.800 -0.359 0.000 1.169 157 D HN 0.640 nan 8.370 nan 0.000 0.453 158 I N 0.777 121.331 120.570 -0.026 0.000 3.707 158 I HA 0.611 4.781 4.170 -0.000 0.000 0.330 158 I C 0.732 176.829 176.117 -0.032 0.000 1.572 158 I CA -0.673 60.618 61.300 -0.015 0.000 1.104 158 I CB 0.528 38.541 38.000 0.021 0.000 1.240 158 I HN 0.574 nan 8.210 nan 0.000 0.475 159 G N 0.990 109.744 108.800 -0.076 0.000 2.157 159 G HA2 0.091 4.051 3.960 -0.000 0.000 0.118 159 G HA3 0.091 4.051 3.960 -0.000 0.000 0.118 159 G C 0.055 174.907 174.900 -0.080 0.000 1.032 159 G CA -0.233 44.814 45.100 -0.088 0.000 0.697 159 G HN 0.800 nan 8.290 nan 0.000 0.495 160 A N -1.042 121.733 122.820 -0.075 0.000 2.247 160 A HA 0.820 5.140 4.320 -0.000 0.000 0.313 160 A C 0.487 178.036 177.584 -0.058 0.000 1.109 160 A CA -0.021 52.005 52.037 -0.018 0.000 0.890 160 A CB 1.484 20.521 19.000 0.061 0.000 1.239 160 A HN 1.558 nan 8.150 nan 0.000 0.506 161 c N 1.131 119.763 118.600 0.053 0.000 2.437 161 c HA 0.674 5.244 4.570 -0.000 0.000 0.307 161 c C -1.023 173.126 174.090 0.098 0.000 1.093 161 c CA -0.225 56.155 56.329 0.085 0.000 1.463 161 c CB -1.448 41.259 42.510 0.327 0.000 1.926 161 c HN 0.586 nan 8.230 nan 0.000 0.420 162 V N 4.797 124.708 119.914 -0.006 0.000 2.760 162 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 162 V C 0.082 176.216 176.094 0.066 0.000 1.077 162 V CA -0.416 61.909 62.300 0.042 0.000 0.910 162 V CB 1.798 33.579 31.823 -0.071 0.000 1.008 162 V HN 0.950 nan 8.190 nan 0.000 0.424 163 A N 4.246 127.148 122.820 0.138 0.000 2.304 163 A HA 0.841 5.161 4.320 -0.000 0.000 0.314 163 A C -1.137 176.541 177.584 0.157 0.000 1.187 163 A CA -0.482 51.645 52.037 0.151 0.000 0.810 163 A CB 1.113 20.177 19.000 0.106 0.000 1.183 163 A HN 0.889 nan 8.150 nan 0.000 0.487 164 L N 4.086 125.372 121.223 0.105 0.000 2.262 164 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 164 L C 0.145 177.030 176.870 0.025 0.000 1.035 164 L CA -0.078 54.753 54.840 -0.014 0.000 0.820 164 L CB 0.554 42.395 42.059 -0.363 0.000 1.204 164 L HN 0.741 nan 8.230 nan 0.000 0.424 165 L N 2.327 123.626 121.223 0.128 0.000 2.463 165 L HA 0.304 4.644 4.340 -0.000 0.000 0.219 165 L C 0.525 177.575 176.870 0.299 0.000 1.088 165 L CA 0.403 55.359 54.840 0.194 0.000 0.849 165 L CB 0.132 42.280 42.059 0.148 0.000 1.012 165 L HN 0.700 nan 8.230 nan 0.000 0.468 166 S N -0.412 115.442 115.700 0.257 0.000 2.543 166 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 166 S C -1.213 173.572 174.600 0.309 0.000 1.148 166 S CA -0.377 58.018 58.200 0.325 0.000 0.914 166 S CB 2.095 65.442 63.200 0.246 0.000 1.096 166 S HN -0.177 nan 8.310 nan 0.000 0.471 167 V N 5.161 125.316 119.914 0.401 0.000 2.509 167 V HA 0.560 4.680 4.120 -0.000 0.000 0.289 167 V C -0.326 176.034 176.094 0.443 0.000 1.026 167 V CA -0.637 61.925 62.300 0.437 0.000 0.872 167 V CB 1.536 33.703 31.823 0.574 0.000 1.017 167 V HN 0.818 nan 8.190 nan 0.000 0.436 168 R N 3.752 124.483 120.500 0.385 0.000 2.439 168 R HA 0.794 5.134 4.340 -0.000 0.000 0.310 168 R C -1.723 174.830 176.300 0.422 0.000 0.955 168 R CA -0.362 55.960 56.100 0.370 0.000 0.853 168 R CB 1.995 32.474 30.300 0.300 0.000 1.171 168 R HN 0.505 nan 8.270 nan 0.000 0.449 169 V N 6.175 126.332 119.914 0.404 0.000 2.459 169 V HA 0.517 4.636 4.120 -0.000 0.000 0.295 169 V C -0.986 175.356 176.094 0.415 0.000 1.029 169 V CA -0.579 61.939 62.300 0.363 0.000 0.874 169 V CB 1.172 33.218 31.823 0.372 0.000 0.985 169 V HN 0.788 nan 8.190 nan 0.000 0.438 170 Y N 3.717 124.168 120.300 0.251 0.000 2.625 170 Y HA 0.832 5.382 4.550 -0.000 0.000 0.338 170 Y C -1.090 174.994 175.900 0.306 0.000 1.123 170 Y CA -1.815 56.401 58.100 0.193 0.000 1.046 170 Y CB 1.412 39.920 38.460 0.080 0.000 1.299 170 Y HN 0.653 nan 8.280 nan 0.000 0.464 171 Y N -0.613 119.845 120.300 0.263 0.000 2.587 171 Y HA 0.790 5.340 4.550 -0.000 0.000 0.337 171 Y C -1.159 174.896 175.900 0.258 0.000 1.065 171 Y CA -1.917 56.315 58.100 0.221 0.000 1.126 171 Y CB 1.602 40.147 38.460 0.141 0.000 1.279 171 Y HN 0.556 nan 8.280 nan 0.000 0.489 172 K N 1.700 122.301 120.400 0.336 0.000 2.159 172 K HA 0.299 4.619 4.320 -0.000 0.000 0.266 172 K C 0.304 177.027 176.600 0.205 0.000 0.975 172 K CA -0.979 55.403 56.287 0.158 0.000 0.865 172 K CB 1.787 34.324 32.500 0.060 0.000 1.087 172 K HN 0.656 nan 8.250 nan 0.000 0.446 173 K N 0.597 121.053 120.400 0.092 0.000 2.097 173 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 173 K C 0.946 177.603 176.600 0.095 0.000 1.050 173 K CA 0.857 57.209 56.287 0.109 0.000 0.938 173 K CB 0.015 32.541 32.500 0.043 0.000 0.718 173 K HN 0.561 nan 8.250 nan 0.000 0.442 174 C N 0.000 119.338 119.300 0.063 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.047 59.018 0.048 0.000 1.963 174 C CB 0.000 27.754 27.740 0.024 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568