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_A 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 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 1 E CB 0.000 29.603 29.700 -0.162 0.000 0.812 2 V N 2.769 122.548 119.914 -0.226 0.000 2.370 2 V HA 0.268 4.378 4.120 -0.017 0.000 0.283 2 V C -0.070 176.023 176.094 -0.001 0.000 1.023 2 V CA -0.714 61.451 62.300 -0.225 0.000 0.857 2 V CB 1.621 33.115 31.823 -0.547 0.000 0.985 2 V HN 0.467 nan 8.190 nan 0.000 0.443 3 V N 6.968 126.934 119.914 0.085 0.000 2.406 3 V HA 0.280 4.390 4.120 -0.017 0.000 0.272 3 V C 0.818 177.044 176.094 0.220 0.000 1.043 3 V CA -0.034 62.380 62.300 0.190 0.000 0.915 3 V CB 1.458 33.358 31.823 0.128 0.000 0.988 3 V HN 0.755 nan 8.190 nan 0.000 0.466 4 L N 4.883 126.281 121.223 0.292 0.000 2.463 4 L HA 0.365 4.695 4.340 -0.017 0.000 0.219 4 L C 0.034 177.034 176.870 0.218 0.000 1.088 4 L CA 0.637 55.635 54.840 0.263 0.000 0.849 4 L CB 0.437 42.691 42.059 0.325 0.000 1.012 4 L HN 0.458 nan 8.230 nan 0.000 0.468 5 L N -0.619 120.763 121.223 0.265 0.000 2.505 5 L HA 0.552 4.882 4.340 -0.017 0.000 0.259 5 L C -2.092 174.964 176.870 0.310 0.000 0.952 5 L CA -0.201 54.809 54.840 0.284 0.000 0.840 5 L CB 2.197 44.453 42.059 0.329 0.000 1.358 5 L HN -0.197 nan 8.230 nan 0.000 0.409 6 D N 2.790 123.368 120.400 0.297 0.000 2.318 6 D HA 0.109 4.739 4.640 -0.017 0.000 0.233 6 D C 0.064 176.509 176.300 0.242 0.000 1.348 6 D CA -0.334 53.826 54.000 0.267 0.000 0.983 6 D CB 0.595 41.497 40.800 0.170 0.000 1.416 6 D HN 0.389 nan 8.370 nan 0.000 0.558 7 F N 3.942 124.003 119.950 0.184 0.000 2.075 7 F HA -0.041 4.431 4.527 -0.091 0.000 0.297 7 F C 1.994 177.780 175.800 -0.024 0.000 1.113 7 F CA 2.217 60.232 58.000 0.025 0.000 1.218 7 F CB -0.149 38.831 39.000 -0.033 0.000 0.984 7 F HN 0.409 nan 8.300 nan 0.000 0.472 8 A N 0.600 123.417 122.820 -0.005 0.000 1.940 8 A HA -0.112 4.197 4.320 -0.017 0.000 0.219 8 A C 2.366 179.857 177.584 -0.155 0.000 1.176 8 A CA 1.881 53.841 52.037 -0.128 0.000 0.631 8 A CB -1.669 17.373 19.000 0.069 0.000 0.814 8 A HN 0.570 nan 8.150 nan 0.000 0.446 9 A N -0.502 122.276 122.820 -0.070 0.000 2.125 9 A HA 0.227 4.537 4.320 -0.017 0.000 0.219 9 A C 2.199 179.716 177.584 -0.112 0.000 1.156 9 A CA 1.638 53.641 52.037 -0.057 0.000 0.671 9 A CB -0.682 18.317 19.000 -0.002 0.000 0.794 9 A HN 1.081 nan 8.150 nan 0.000 0.459 10 A N -1.150 121.545 122.820 -0.209 0.000 2.206 10 A HA 0.392 4.702 4.320 -0.017 0.000 0.211 10 A C 1.764 179.163 177.584 -0.308 0.000 1.158 10 A CA 1.029 52.921 52.037 -0.241 0.000 0.761 10 A CB -1.108 17.720 19.000 -0.288 0.000 0.801 10 A HN 1.795 nan 8.150 nan 0.000 0.473 11 G N -1.304 107.315 108.800 -0.302 0.000 2.390 11 G HA2 0.106 4.056 3.960 -0.017 0.000 0.299 11 G HA3 0.106 4.056 3.960 -0.017 0.000 0.299 11 G C 1.440 175.983 174.900 -0.596 0.000 1.002 11 G CA 0.967 45.944 45.100 -0.205 0.000 0.979 11 G HN 2.051 nan 8.290 nan 0.000 0.513 12 G N -1.247 106.872 108.800 -1.136 0.000 2.176 12 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.253 12 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.253 12 G C 0.803 175.225 174.900 -0.796 0.000 0.979 12 G CA 1.031 45.065 45.100 -1.777 0.000 0.641 12 G HN 0.789 nan 8.290 nan 0.000 0.530 13 E N -0.600 119.300 120.200 -0.500 0.000 2.482 13 E HA 0.249 4.589 4.350 -0.017 0.000 0.196 13 E C 0.923 177.411 176.600 -0.187 0.000 1.047 13 E CA 0.045 56.282 56.400 -0.271 0.000 0.869 13 E CB 0.384 29.977 29.700 -0.177 0.000 0.836 13 E HN 0.481 nan 8.360 nan 0.000 0.520 14 L N 1.042 122.116 121.223 -0.248 0.000 2.296 14 L HA 0.467 4.797 4.340 -0.017 0.000 0.286 14 L C -0.279 176.533 176.870 -0.096 0.000 1.023 14 L CA -0.538 54.228 54.840 -0.124 0.000 0.812 14 L CB 1.335 43.309 42.059 -0.141 0.000 1.223 14 L HN -0.063 nan 8.230 nan 0.000 0.421 15 G N 3.770 112.609 108.800 0.064 0.000 2.461 15 G HA2 0.482 4.432 3.960 -0.017 0.000 0.323 15 G HA3 0.482 4.432 3.960 -0.017 0.000 0.323 15 G C -1.858 173.270 174.900 0.380 0.000 1.229 15 G CA -0.345 44.874 45.100 0.198 0.000 0.941 15 G HN 0.482 nan 8.290 nan 0.000 0.477 16 W N 1.429 122.867 121.300 0.230 0.000 2.639 16 W HA 0.514 5.182 4.660 0.013 0.000 0.347 16 W C 0.083 176.569 176.519 -0.056 0.000 1.067 16 W CA -1.536 55.820 57.345 0.018 0.000 1.218 16 W CB 1.703 31.030 29.460 -0.221 0.000 1.393 16 W HN 0.432 nan 8.180 nan 0.000 0.557 17 L N 3.145 124.456 121.223 0.146 0.000 2.456 17 L HA 0.379 4.709 4.340 -0.017 0.000 0.272 17 L C 0.557 177.386 176.870 -0.068 0.000 1.189 17 L CA 0.536 55.398 54.840 0.037 0.000 0.846 17 L CB 0.559 42.588 42.059 -0.050 0.000 1.111 17 L HN 0.501 nan 8.230 nan 0.000 0.475 18 T N 0.713 115.283 114.554 0.027 0.000 2.863 18 T HA 0.479 4.819 4.350 -0.017 0.000 0.285 18 T C -0.897 173.880 174.700 0.128 0.000 1.009 18 T CA -0.698 61.435 62.100 0.054 0.000 0.989 18 T CB 1.409 70.352 68.868 0.125 0.000 1.004 18 T HN 0.790 nan 8.240 nan 0.000 0.455 19 H N 1.957 121.062 119.070 0.057 0.000 2.865 19 H HA 0.557 5.102 4.556 -0.019 0.000 0.362 19 H C -2.955 172.505 175.328 0.219 0.000 1.114 19 H CA -1.716 54.411 56.048 0.132 0.000 1.208 19 H CB 2.250 32.081 29.762 0.115 0.000 1.727 19 H HN 0.465 nan 8.280 nan 0.000 0.534 20 P HA 0.017 nan 4.420 nan 0.000 0.272 20 P C -1.024 176.211 177.300 -0.108 0.000 1.223 20 P CA -0.180 62.620 63.100 -0.501 0.000 0.784 20 P CB 0.343 31.871 31.700 -0.286 0.000 0.923 21 Y N 1.639 121.853 120.300 -0.143 0.000 2.620 21 Y HA 0.277 4.822 4.550 -0.008 0.000 0.330 21 Y C 1.512 177.410 175.900 -0.003 0.000 1.186 21 Y CA 1.432 59.519 58.100 -0.022 0.000 1.467 21 Y CB -0.353 38.107 38.460 -0.000 0.000 1.262 21 Y HN 0.838 nan 8.280 nan 0.000 0.550 22 G N 3.729 112.091 108.800 -0.730 0.000 2.148 22 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.254 22 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.254 22 G C -0.111 174.642 174.900 -0.244 0.000 0.981 22 G CA 0.309 45.014 45.100 -0.659 0.000 0.670 22 G HN 0.648 nan 8.290 nan 0.000 0.528 23 K N -0.618 119.694 120.400 -0.147 0.000 2.328 23 K HA 0.678 4.988 4.320 -0.017 0.000 0.246 23 K C 0.852 177.427 176.600 -0.041 0.000 0.955 23 K CA -0.150 56.092 56.287 -0.075 0.000 0.817 23 K CB 2.068 34.541 32.500 -0.045 0.000 1.208 23 K HN 1.256 nan 8.250 nan 0.000 0.432 24 G N 1.179 109.945 108.800 -0.057 0.000 2.503 24 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.235 24 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.235 24 G C -1.267 173.606 174.900 -0.045 0.000 1.179 24 G CA -0.550 44.498 45.100 -0.085 0.000 0.944 24 G HN 0.567 nan 8.290 nan 0.000 0.580 25 W N 2.288 123.597 121.300 0.016 0.000 2.223 25 W HA 0.530 5.151 4.660 -0.065 0.000 0.334 25 W C 0.421 177.025 176.519 0.142 0.000 1.334 25 W CA 0.510 57.896 57.345 0.067 0.000 1.246 25 W CB 0.468 29.945 29.460 0.029 0.000 1.184 25 W HN 0.421 nan 8.180 nan 0.000 0.563 26 D N 2.086 122.735 120.400 0.415 0.000 2.738 26 D HA 0.211 4.841 4.640 -0.017 0.000 0.237 26 D C -1.298 175.139 176.300 0.228 0.000 1.123 26 D CA -0.884 53.283 54.000 0.279 0.000 0.856 26 D CB 2.683 43.558 40.800 0.124 0.000 1.552 26 D HN 0.102 nan 8.370 nan 0.000 0.480 27 L N 3.072 124.322 121.223 0.045 0.000 2.313 27 L HA 0.288 4.618 4.340 -0.017 0.000 0.282 27 L C -0.714 176.115 176.870 -0.069 0.000 1.092 27 L CA 0.205 54.864 54.840 -0.301 0.000 0.831 27 L CB 0.211 42.071 42.059 -0.332 0.000 1.159 27 L HN 0.255 nan 8.230 nan 0.000 0.442 28 M N 4.268 123.840 119.600 -0.047 0.000 2.664 28 M HA 0.490 4.960 4.480 -0.017 0.000 0.314 28 M C -0.737 175.543 176.300 -0.032 0.000 1.200 28 M CA -0.472 54.824 55.300 -0.007 0.000 0.916 28 M CB 1.836 34.440 32.600 0.007 0.000 1.717 28 M HN 0.532 nan 8.290 nan 0.000 0.470 29 Q N 1.195 120.943 119.800 -0.086 0.000 2.337 29 Q HA 0.612 4.941 4.340 -0.017 0.000 0.266 29 Q C -1.003 174.889 176.000 -0.180 0.000 1.023 29 Q CA -0.658 55.002 55.803 -0.237 0.000 0.829 29 Q CB 2.616 31.221 28.738 -0.222 0.000 1.306 29 Q HN 0.564 nan 8.270 nan 0.000 0.449 30 N N 1.349 119.916 118.700 -0.221 0.000 2.934 30 N HA 0.517 5.247 4.740 -0.017 0.000 0.253 30 N C -1.426 173.990 175.510 -0.156 0.000 1.466 30 N CA -0.534 52.430 53.050 -0.142 0.000 0.858 30 N CB 1.692 40.125 38.487 -0.090 0.000 1.459 30 N HN 0.386 nan 8.380 nan 0.000 0.532 31 I N 1.403 121.910 120.570 -0.104 0.000 2.378 31 I HA 0.437 4.597 4.170 -0.017 0.000 0.291 31 I C -0.294 175.784 176.117 -0.066 0.000 0.992 31 I CA -0.210 61.037 61.300 -0.088 0.000 1.154 31 I CB 1.498 39.456 38.000 -0.070 0.000 1.315 31 I HN 0.282 nan 8.210 nan 0.000 0.448 32 M N 6.408 125.972 119.600 -0.060 0.000 2.267 32 M HA 0.402 4.872 4.480 -0.017 0.000 0.289 32 M C -0.776 175.502 176.300 -0.036 0.000 1.043 32 M CA -0.332 54.941 55.300 -0.045 0.000 0.928 32 M CB 1.166 33.740 32.600 -0.043 0.000 1.613 32 M HN 0.585 nan 8.290 nan 0.000 0.450 33 N N 3.489 122.171 118.700 -0.029 0.000 2.740 33 N HA -0.175 4.555 4.740 -0.017 0.000 0.248 33 N C -0.851 174.644 175.510 -0.024 0.000 1.062 33 N CA 1.588 54.624 53.050 -0.022 0.000 0.704 33 N CB -1.147 37.329 38.487 -0.019 0.000 0.968 33 N HN 1.007 nan 8.380 nan 0.000 0.547 34 D N -2.606 117.778 120.400 -0.028 0.000 3.039 34 D HA -0.243 4.387 4.640 -0.017 0.000 0.222 34 D C 0.528 176.808 176.300 -0.032 0.000 1.179 34 D CA 1.549 55.532 54.000 -0.028 0.000 0.880 34 D CB -1.230 39.558 40.800 -0.021 0.000 1.115 34 D HN 0.746 nan 8.370 nan 0.000 0.416 35 M N -2.034 117.543 119.600 -0.039 0.000 2.535 35 M HA 0.622 5.092 4.480 -0.017 0.000 0.314 35 M C -3.059 173.198 176.300 -0.071 0.000 1.153 35 M CA -1.930 53.344 55.300 -0.044 0.000 0.924 35 M CB 3.043 35.624 32.600 -0.031 0.000 1.710 35 M HN -0.401 nan 8.290 nan 0.000 0.451 36 P HA 0.336 nan 4.420 nan 0.000 0.276 36 P C -1.108 176.070 177.300 -0.204 0.000 1.243 36 P CA -0.065 62.934 63.100 -0.170 0.000 0.768 36 P CB 0.274 31.878 31.700 -0.160 0.000 0.856 37 I N 0.348 120.744 120.570 -0.290 0.000 3.002 37 I HA 0.626 4.786 4.170 -0.017 0.000 0.310 37 I C -1.052 174.777 176.117 -0.479 0.000 1.087 37 I CA -1.486 59.674 61.300 -0.235 0.000 1.017 37 I CB 1.930 39.883 38.000 -0.079 0.000 1.226 37 I HN 0.104 nan 8.210 nan 0.000 0.443 38 Y N 2.908 123.167 120.300 -0.068 0.000 2.549 38 Y HA 0.799 5.298 4.550 -0.085 0.000 0.339 38 Y C 0.097 176.059 175.900 0.103 0.000 1.053 38 Y CA -0.854 57.217 58.100 -0.048 0.000 1.105 38 Y CB 2.097 40.463 38.460 -0.157 0.000 1.258 38 Y HN 0.652 nan 8.280 nan 0.000 0.478 39 M N 0.383 120.107 119.600 0.206 0.000 2.534 39 M HA 0.520 4.990 4.480 -0.017 0.000 0.280 39 M C -2.413 173.857 176.300 -0.051 0.000 1.217 39 M CA -0.928 54.460 55.300 0.148 0.000 0.893 39 M CB 2.332 34.993 32.600 0.102 0.000 1.730 39 M HN 0.577 nan 8.290 nan 0.000 0.483 40 Y N 0.883 121.165 120.300 -0.030 0.000 2.326 40 Y HA 0.607 5.243 4.550 0.144 0.000 0.337 40 Y C 0.322 176.369 175.900 0.244 0.000 1.023 40 Y CA 0.222 58.357 58.100 0.058 0.000 1.143 40 Y CB 1.768 40.146 38.460 -0.137 0.000 1.183 40 Y HN 0.813 nan 8.280 nan 0.000 0.485 41 S N 3.172 119.119 115.700 0.412 0.000 2.568 41 S HA 0.839 5.299 4.470 -0.017 0.000 0.293 41 S C -1.734 172.906 174.600 0.066 0.000 1.089 41 S CA -0.588 57.759 58.200 0.245 0.000 0.945 41 S CB 1.607 64.881 63.200 0.124 0.000 1.077 41 S HN 0.526 nan 8.310 nan 0.000 0.485 42 V N 2.551 122.330 119.914 -0.226 0.000 3.120 42 V HA 0.745 4.855 4.120 -0.017 0.000 0.303 42 V C -1.083 174.847 176.094 -0.274 0.000 1.238 42 V CA -0.369 61.696 62.300 -0.392 0.000 1.008 42 V CB 1.919 33.171 31.823 -0.951 0.000 1.064 42 V HN 1.146 nan 8.190 nan 0.000 0.434 43 c N 4.721 123.199 118.600 -0.203 0.000 3.364 43 c HA 0.397 4.957 4.570 -0.017 0.000 0.298 43 c C 0.240 174.223 174.090 -0.178 0.000 2.497 43 c CA -0.485 55.762 56.329 -0.137 0.000 1.389 43 c CB -1.469 41.025 42.510 -0.026 0.000 2.592 43 c HN 0.926 nan 8.230 nan 0.000 0.509 44 N N 1.050 119.633 118.700 -0.195 0.000 3.245 44 N HA 0.127 4.857 4.740 -0.017 0.000 0.296 44 N C 1.281 176.672 175.510 -0.198 0.000 1.254 44 N CA -0.050 52.893 53.050 -0.178 0.000 1.190 44 N CB 0.777 39.176 38.487 -0.147 0.000 1.460 44 N HN 0.605 nan 8.380 nan 0.000 0.538 45 V N -1.712 118.030 119.914 -0.287 0.000 3.623 45 V HA 0.114 4.224 4.120 -0.017 0.000 0.271 45 V C 1.358 177.289 176.094 -0.272 0.000 1.248 45 V CA 0.605 62.714 62.300 -0.319 0.000 1.156 45 V CB -0.059 31.418 31.823 -0.577 0.000 0.870 45 V HN 0.434 nan 8.190 nan 0.000 0.453 46 M N 1.296 120.757 119.600 -0.231 0.000 2.567 46 M HA 0.327 4.797 4.480 -0.017 0.000 0.261 46 M C 1.236 177.474 176.300 -0.103 0.000 1.180 46 M CA 0.682 55.884 55.300 -0.162 0.000 1.143 46 M CB -0.112 32.399 32.600 -0.148 0.000 1.319 46 M HN 0.674 nan 8.290 nan 0.000 0.490 47 S N -0.187 115.456 115.700 -0.096 0.000 2.693 47 S HA 0.720 5.180 4.470 -0.017 0.000 0.276 47 S C 0.688 175.259 174.600 -0.048 0.000 1.192 47 S CA -0.521 57.641 58.200 -0.064 0.000 0.994 47 S CB 1.008 64.173 63.200 -0.057 0.000 1.012 47 S HN 0.324 nan 8.310 nan 0.000 0.550 48 G N -0.470 108.311 108.800 -0.032 0.000 2.750 48 G HA2 0.310 4.260 3.960 -0.017 0.000 0.250 48 G HA3 0.310 4.260 3.960 -0.017 0.000 0.250 48 G C -0.403 174.487 174.900 -0.017 0.000 1.230 48 G CA -0.123 44.965 45.100 -0.020 0.000 0.883 48 G HN 0.910 nan 8.290 nan 0.000 0.573 49 D N -0.793 119.605 120.400 -0.004 0.000 2.705 49 D HA -0.104 4.525 4.640 -0.017 0.000 0.240 49 D C 0.059 176.368 176.300 0.015 0.000 1.137 49 D CA 0.938 54.945 54.000 0.012 0.000 0.677 49 D CB -0.396 40.413 40.800 0.015 0.000 1.049 49 D HN 0.295 nan 8.370 nan 0.000 0.427 50 Q N 0.674 120.476 119.800 0.004 0.000 2.243 50 Q HA 0.413 4.743 4.340 -0.017 0.000 0.252 50 Q C 0.056 176.081 176.000 0.042 0.000 0.909 50 Q CA 0.090 55.893 55.803 -0.000 0.000 0.922 50 Q CB 1.694 30.401 28.738 -0.050 0.000 1.215 50 Q HN 0.152 nan 8.270 nan 0.000 0.427 51 D N 2.302 122.757 120.400 0.091 0.000 2.668 51 D HA 0.165 4.795 4.640 -0.017 0.000 0.247 51 D C -1.263 175.208 176.300 0.286 0.000 1.268 51 D CA -0.312 53.799 54.000 0.184 0.000 0.842 51 D CB 0.202 41.162 40.800 0.266 0.000 1.399 51 D HN 0.276 nan 8.370 nan 0.000 0.530 52 N N 2.047 120.838 118.700 0.152 0.000 2.417 52 N HA 0.319 5.049 4.740 -0.017 0.000 0.274 52 N C -0.829 174.905 175.510 0.374 0.000 0.987 52 N CA -0.252 52.947 53.050 0.248 0.000 0.912 52 N CB 1.006 39.483 38.487 -0.017 0.000 1.177 52 N HN 0.216 nan 8.380 nan 0.000 0.490 53 W N 1.779 123.256 121.300 0.294 0.000 2.573 53 W HA 0.515 5.164 4.660 -0.018 0.000 0.326 53 W C -0.201 176.250 176.519 -0.114 0.000 1.049 53 W CA -0.712 56.690 57.345 0.094 0.000 1.220 53 W CB 1.023 30.410 29.460 -0.123 0.000 1.373 53 W HN 0.230 nan 8.180 nan 0.000 0.507 54 L N 4.498 125.592 121.223 -0.215 0.000 2.349 54 L HA 0.582 4.912 4.340 -0.017 0.000 0.278 54 L C -0.560 176.057 176.870 -0.422 0.000 0.996 54 L CA -0.974 53.566 54.840 -0.500 0.000 0.825 54 L CB 1.064 42.476 42.059 -1.079 0.000 1.243 54 L HN 0.447 nan 8.230 nan 0.000 0.412 55 R N 2.905 123.117 120.500 -0.480 0.000 2.534 55 R HA 0.523 4.853 4.340 -0.017 0.000 0.301 55 R C -0.397 175.583 176.300 -0.534 0.000 0.961 55 R CA -0.160 55.650 56.100 -0.485 0.000 0.871 55 R CB 1.468 31.405 30.300 -0.604 0.000 1.170 55 R HN 0.874 nan 8.270 nan 0.000 0.446 56 T N 1.152 115.267 114.554 -0.732 0.000 2.680 56 T HA 0.031 4.371 4.350 -0.017 0.000 0.314 56 T C 0.700 175.267 174.700 -0.222 0.000 1.045 56 T CA -0.679 60.724 62.100 -1.163 0.000 1.025 56 T CB 0.289 68.716 68.868 -0.735 0.000 1.000 56 T HN 0.713 nan 8.240 nan 0.000 0.535 57 N N -0.408 118.295 118.700 0.005 0.000 2.307 57 N HA -0.083 4.647 4.740 -0.017 0.000 0.230 57 N C -0.516 175.137 175.510 0.237 0.000 1.297 57 N CA -0.477 52.746 53.050 0.289 0.000 0.884 57 N CB 0.044 38.726 38.487 0.326 0.000 1.115 57 N HN 0.845 nan 8.380 nan 0.000 0.436 58 W N 1.213 122.494 121.300 -0.032 0.000 2.251 58 W HA 0.252 4.900 4.660 -0.020 0.000 0.327 58 W C -0.807 175.486 176.519 -0.376 0.000 1.361 58 W CA -0.397 56.624 57.345 -0.540 0.000 1.234 58 W CB 0.259 29.458 29.460 -0.436 0.000 1.212 58 W HN 0.217 nan 8.180 nan 0.000 0.557 59 V N 8.997 128.322 119.914 -0.981 0.000 2.357 59 V HA 0.059 4.169 4.120 -0.017 0.000 0.284 59 V C -0.440 174.943 176.094 -1.185 0.000 1.018 59 V CA -1.199 60.518 62.300 -0.971 0.000 0.841 59 V CB 0.399 31.484 31.823 -1.230 0.000 0.991 59 V HN 0.334 nan 8.190 nan 0.000 0.437 60 Y N 4.756 124.537 120.300 -0.865 0.000 2.632 60 Y HA 0.090 4.629 4.550 -0.018 0.000 0.329 60 Y C 1.536 177.191 175.900 -0.407 0.000 1.174 60 Y CA 0.345 58.013 58.100 -0.719 0.000 1.469 60 Y CB 0.495 38.730 38.460 -0.374 0.000 1.242 60 Y HN 0.682 nan 8.280 nan 0.000 0.540 61 R N 4.221 124.320 120.500 -0.668 0.000 2.115 61 R HA 0.074 4.404 4.340 -0.017 0.000 0.226 61 R C 1.631 177.693 176.300 -0.397 0.000 1.100 61 R CA 1.093 56.987 56.100 -0.343 0.000 0.980 61 R CB -0.585 29.543 30.300 -0.286 0.000 0.875 61 R HN 1.139 nan 8.270 nan 0.000 0.445 62 G N 1.197 109.586 108.800 -0.687 0.000 2.665 62 G HA2 -0.462 3.488 3.960 -0.017 0.000 0.326 62 G HA3 -0.462 3.488 3.960 -0.017 0.000 0.326 62 G C 0.419 175.160 174.900 -0.266 0.000 1.231 62 G CA 0.830 45.733 45.100 -0.328 0.000 0.992 62 G HN 0.651 nan 8.290 nan 0.000 0.549 63 E N 1.084 121.161 120.200 -0.205 0.000 2.476 63 E HA 0.594 4.934 4.350 -0.017 0.000 0.196 63 E C 1.072 177.428 176.600 -0.407 0.000 1.029 63 E CA 0.456 56.732 56.400 -0.206 0.000 0.896 63 E CB 0.273 29.938 29.700 -0.057 0.000 1.012 63 E HN 1.064 nan 8.360 nan 0.000 0.475 64 A N 1.321 123.722 122.820 -0.698 0.000 2.477 64 A HA 0.087 4.397 4.320 -0.017 0.000 0.246 64 A C 0.580 177.911 177.584 -0.421 0.000 1.078 64 A CA -0.080 51.416 52.037 -0.902 0.000 0.770 64 A CB 0.662 19.118 19.000 -0.906 0.000 1.011 64 A HN 0.350 nan 8.150 nan 0.000 0.494 65 E N 0.414 120.431 120.200 -0.305 0.000 2.354 65 E HA 0.122 4.462 4.350 -0.017 0.000 0.203 65 E C 0.704 177.162 176.600 -0.237 0.000 0.841 65 E CA 0.030 56.300 56.400 -0.216 0.000 1.046 65 E CB 0.396 30.013 29.700 -0.140 0.000 1.040 65 E HN 0.675 nan 8.360 nan 0.000 0.504 66 R N 1.493 121.859 120.500 -0.225 0.000 2.437 66 R HA 0.412 4.742 4.340 -0.017 0.000 0.310 66 R C -0.929 175.153 176.300 -0.363 0.000 0.955 66 R CA -0.435 55.474 56.100 -0.318 0.000 0.851 66 R CB 0.835 30.964 30.300 -0.285 0.000 1.161 66 R HN 0.066 nan 8.270 nan 0.000 0.446 67 I N 0.297 120.555 120.570 -0.520 0.000 2.562 67 I HA 0.560 4.720 4.170 -0.017 0.000 0.301 67 I C -1.191 174.502 176.117 -0.707 0.000 1.003 67 I CA -0.964 60.071 61.300 -0.443 0.000 1.127 67 I CB 1.553 39.290 38.000 -0.437 0.000 1.304 67 I HN 0.352 nan 8.210 nan 0.000 0.446 68 F N 4.617 124.290 119.950 -0.463 0.000 2.450 68 F HA 0.648 5.164 4.527 -0.019 0.000 0.332 68 F C -0.111 175.488 175.800 -0.335 0.000 1.093 68 F CA -0.595 57.099 58.000 -0.510 0.000 1.003 68 F CB 1.833 40.259 39.000 -0.957 0.000 1.151 68 F HN 0.276 nan 8.300 nan 0.000 0.474 69 I N 2.331 122.918 120.570 0.029 0.000 2.439 69 I HA 0.246 4.406 4.170 -0.017 0.000 0.283 69 I C -0.707 175.554 176.117 0.239 0.000 1.023 69 I CA -0.413 60.970 61.300 0.138 0.000 1.100 69 I CB 1.674 39.717 38.000 0.072 0.000 1.238 69 I HN 0.576 nan 8.210 nan 0.000 0.445 70 E N 7.859 128.257 120.200 0.331 0.000 2.158 70 E HA 0.591 4.931 4.350 -0.017 0.000 0.271 70 E C -1.567 175.232 176.600 0.333 0.000 0.911 70 E CA -0.596 56.002 56.400 0.331 0.000 0.767 70 E CB 1.348 31.261 29.700 0.355 0.000 1.120 70 E HN 0.540 nan 8.360 nan 0.000 0.405 71 L N 3.969 125.402 121.223 0.351 0.000 2.334 71 L HA 0.565 4.895 4.340 -0.017 0.000 0.276 71 L C -0.237 176.897 176.870 0.440 0.000 1.014 71 L CA -0.918 54.165 54.840 0.405 0.000 0.815 71 L CB 1.745 44.084 42.059 0.466 0.000 1.268 71 L HN 0.412 nan 8.230 nan 0.000 0.428 72 K N 3.696 124.330 120.400 0.388 0.000 2.397 72 K HA 0.737 5.047 4.320 -0.017 0.000 0.253 72 K C -1.373 175.418 176.600 0.318 0.000 0.932 72 K CA -0.551 55.901 56.287 0.275 0.000 0.795 72 K CB 2.455 35.041 32.500 0.143 0.000 1.159 72 K HN 0.472 nan 8.250 nan 0.000 0.424 73 F N -1.838 118.170 119.950 0.096 0.000 2.719 73 F HA 0.470 4.980 4.527 -0.028 0.000 0.309 73 F C -0.740 175.106 175.800 0.076 0.000 1.138 73 F CA -1.078 56.971 58.000 0.080 0.000 0.943 73 F CB 1.238 40.310 39.000 0.120 0.000 1.304 73 F HN 0.401 nan 8.300 nan 0.000 0.445 74 T N -0.229 114.427 114.554 0.169 0.000 2.918 74 T HA 0.873 5.213 4.350 -0.017 0.000 0.286 74 T C -1.300 173.547 174.700 0.245 0.000 1.026 74 T CA -0.836 61.304 62.100 0.066 0.000 1.031 74 T CB 1.822 70.690 68.868 0.000 0.000 1.046 74 T HN 0.826 nan 8.240 nan 0.000 0.479 75 V N 1.428 121.461 119.914 0.198 0.000 2.888 75 V HA 0.622 4.731 4.120 -0.017 0.000 0.309 75 V C -0.264 175.930 176.094 0.167 0.000 1.114 75 V CA -1.146 61.304 62.300 0.250 0.000 0.940 75 V CB 2.161 34.187 31.823 0.339 0.000 1.021 75 V HN 1.071 nan 8.190 nan 0.000 0.426 76 R N 2.380 122.991 120.500 0.186 0.000 2.407 76 R HA 0.341 4.671 4.340 -0.017 0.000 0.303 76 R C -0.222 176.158 176.300 0.133 0.000 0.981 76 R CA -0.548 55.641 56.100 0.148 0.000 0.905 76 R CB 1.149 31.564 30.300 0.191 0.000 1.099 76 R HN 0.843 nan 8.270 nan 0.000 0.459 77 D N 3.064 123.497 120.400 0.055 0.000 2.458 77 D HA -0.052 4.577 4.640 -0.017 0.000 0.243 77 D C 0.502 176.842 176.300 0.067 0.000 1.146 77 D CA 0.070 54.103 54.000 0.055 0.000 0.877 77 D CB 0.895 41.704 40.800 0.016 0.000 1.176 77 D HN 0.626 nan 8.370 nan 0.000 0.461 78 c N 3.233 121.940 118.600 0.178 0.000 2.432 78 c HA -0.080 4.480 4.570 -0.017 0.000 0.282 78 c C 1.917 176.151 174.090 0.240 0.000 1.388 78 c CA 0.272 56.787 56.329 0.310 0.000 1.777 78 c CB -1.354 41.279 42.510 0.204 0.000 1.882 78 c HN 0.672 nan 8.230 nan 0.000 0.520 79 N N 0.772 119.530 118.700 0.097 0.000 2.461 79 N HA -0.064 4.666 4.740 -0.017 0.000 0.188 79 N C 1.416 176.911 175.510 -0.024 0.000 1.134 79 N CA 0.749 53.831 53.050 0.053 0.000 0.878 79 N CB 0.019 38.525 38.487 0.032 0.000 0.972 79 N HN 0.610 nan 8.380 nan 0.000 0.456 80 S N -0.351 115.245 115.700 -0.173 0.000 2.556 80 S HA 0.163 4.623 4.470 -0.017 0.000 0.216 80 S C 0.041 174.352 174.600 -0.481 0.000 0.970 80 S CA -0.527 57.476 58.200 -0.327 0.000 0.912 80 S CB -0.250 62.726 63.200 -0.373 0.000 0.790 80 S HN 0.046 nan 8.310 nan 0.000 0.504 81 F N 1.960 121.891 119.950 -0.033 0.000 2.408 81 F HA 0.465 4.977 4.527 -0.024 0.000 0.344 81 F C -1.375 174.400 175.800 -0.042 0.000 1.112 81 F CA -2.391 55.578 58.000 -0.052 0.000 1.096 81 F CB 0.990 39.967 39.000 -0.039 0.000 1.129 81 F HN -0.055 nan 8.300 nan 0.000 0.486 82 P HA -0.133 nan 4.420 nan 0.000 0.216 82 P C 1.735 179.070 177.300 0.058 0.000 1.150 82 P CA 1.430 64.561 63.100 0.052 0.000 0.837 82 P CB 0.085 31.802 31.700 0.028 0.000 0.786 83 G N -0.854 107.989 108.800 0.072 0.000 2.480 83 G HA2 0.027 3.977 3.960 -0.017 0.000 0.216 83 G HA3 0.027 3.977 3.960 -0.017 0.000 0.216 83 G C 1.105 176.035 174.900 0.050 0.000 1.200 83 G CA 1.202 46.327 45.100 0.041 0.000 0.782 83 G HN 0.504 nan 8.290 nan 0.000 0.554 84 G N -1.526 107.327 108.800 0.087 0.000 2.147 84 G HA2 0.299 4.249 3.960 -0.017 0.000 0.128 84 G HA3 0.299 4.249 3.960 -0.017 0.000 0.128 84 G C 0.436 175.377 174.900 0.069 0.000 1.026 84 G CA 0.541 45.692 45.100 0.086 0.000 0.693 84 G HN 1.687 nan 8.290 nan 0.000 0.499 85 A N 0.395 123.240 122.820 0.042 0.000 1.773 85 A HA 0.213 4.523 4.320 -0.017 0.000 0.341 85 A C 1.768 179.345 177.584 -0.010 0.000 0.848 85 A CA 1.725 53.740 52.037 -0.036 0.000 1.539 85 A CB -0.774 18.133 19.000 -0.155 0.000 0.635 85 A HN 1.974 nan 8.150 nan 0.000 0.205 86 S N 1.089 116.783 115.700 -0.010 0.000 2.660 86 S HA 0.116 4.576 4.470 -0.017 0.000 0.223 86 S C 1.080 175.674 174.600 -0.010 0.000 0.963 86 S CA 0.520 58.719 58.200 -0.001 0.000 0.932 86 S CB -0.223 62.978 63.200 0.003 0.000 0.775 86 S HN 1.809 nan 8.310 nan 0.000 0.531 87 S N -0.396 115.286 115.700 -0.031 0.000 2.624 87 S HA 0.351 4.811 4.470 -0.017 0.000 0.246 87 S C 0.088 174.662 174.600 -0.044 0.000 1.072 87 S CA -0.673 57.508 58.200 -0.032 0.000 1.045 87 S CB -0.627 62.550 63.200 -0.039 0.000 0.851 87 S HN 0.501 nan 8.310 nan 0.000 0.480 88 c N 2.482 121.063 118.600 -0.032 0.000 2.370 88 c HA 0.807 5.367 4.570 -0.017 0.000 0.354 88 c C -0.401 173.702 174.090 0.022 0.000 1.218 88 c CA -0.280 56.032 56.329 -0.028 0.000 2.154 88 c CB 0.476 42.981 42.510 -0.008 0.000 2.391 88 c HN 0.565 nan 8.230 nan 0.000 0.540 89 K N 3.179 123.598 120.400 0.033 0.000 2.400 89 K HA 0.427 4.737 4.320 -0.017 0.000 0.246 89 K C -0.202 176.455 176.600 0.096 0.000 0.995 89 K CA -0.470 55.852 56.287 0.057 0.000 0.840 89 K CB 1.401 33.928 32.500 0.044 0.000 1.293 89 K HN 0.741 nan 8.250 nan 0.000 0.445 90 E N 0.228 120.492 120.200 0.107 0.000 2.676 90 E HA 0.070 4.410 4.350 -0.017 0.000 0.222 90 E C -0.344 176.350 176.600 0.155 0.000 0.968 90 E CA -0.032 56.455 56.400 0.144 0.000 1.090 90 E CB 1.267 31.044 29.700 0.129 0.000 1.066 90 E HN 0.705 nan 8.360 nan 0.000 0.496 91 T N -1.152 113.475 114.554 0.122 0.000 2.926 91 T HA 0.705 5.045 4.350 -0.017 0.000 0.289 91 T C -0.424 174.381 174.700 0.175 0.000 1.054 91 T CA -0.914 61.233 62.100 0.078 0.000 1.015 91 T CB 1.409 70.269 68.868 -0.013 0.000 1.167 91 T HN 0.097 nan 8.240 nan 0.000 0.526 92 F N -1.234 118.714 119.950 -0.004 0.000 2.643 92 F HA 0.764 5.294 4.527 0.005 0.000 0.314 92 F C -1.224 174.572 175.800 -0.007 0.000 1.096 92 F CA -1.358 56.651 58.000 0.015 0.000 0.953 92 F CB 1.270 40.321 39.000 0.085 0.000 1.345 92 F HN 0.416 nan 8.300 nan 0.000 0.468 93 N N 1.902 120.703 118.700 0.169 0.000 2.400 93 N HA 0.466 5.196 4.740 -0.017 0.000 0.288 93 N C -1.656 173.901 175.510 0.079 0.000 1.024 93 N CA -0.463 52.575 53.050 -0.020 0.000 0.894 93 N CB 2.339 40.801 38.487 -0.040 0.000 1.173 93 N HN 0.760 nan 8.380 nan 0.000 0.487 94 L N 2.880 124.042 121.223 -0.102 0.000 2.289 94 L HA 0.503 4.833 4.340 -0.017 0.000 0.285 94 L C -1.417 175.365 176.870 -0.147 0.000 1.049 94 L CA -0.247 54.556 54.840 -0.061 0.000 0.804 94 L CB 0.200 42.237 42.059 -0.036 0.000 1.195 94 L HN 0.414 nan 8.230 nan 0.000 0.428 95 Y N 4.161 124.438 120.300 -0.038 0.000 2.634 95 Y HA 0.633 5.171 4.550 -0.019 0.000 0.340 95 Y C -0.775 175.339 175.900 0.357 0.000 1.058 95 Y CA -0.416 57.813 58.100 0.214 0.000 1.081 95 Y CB 1.918 40.588 38.460 0.349 0.000 1.295 95 Y HN 0.628 nan 8.280 nan 0.000 0.487 96 Y N -0.642 119.907 120.300 0.415 0.000 2.644 96 Y HA 0.981 5.520 4.550 -0.019 0.000 0.338 96 Y C -1.642 174.345 175.900 0.145 0.000 1.119 96 Y CA -1.606 56.689 58.100 0.324 0.000 1.060 96 Y CB 1.542 40.059 38.460 0.096 0.000 1.294 96 Y HN 0.709 nan 8.280 nan 0.000 0.472 97 A N 1.419 124.084 122.820 -0.259 0.000 2.549 97 A HA 0.611 4.921 4.320 -0.017 0.000 0.297 97 A C -1.668 175.856 177.584 -0.099 0.000 1.061 97 A CA -0.967 50.723 52.037 -0.579 0.000 0.690 97 A CB 1.820 20.175 19.000 -1.075 0.000 1.287 97 A HN 0.798 nan 8.150 nan 0.000 0.402 98 E N 0.625 120.759 120.200 -0.110 0.000 2.214 98 E HA 0.676 5.016 4.350 -0.017 0.000 0.274 98 E C -0.414 176.269 176.600 0.139 0.000 0.977 98 E CA -0.519 55.938 56.400 0.095 0.000 0.827 98 E CB 1.929 31.662 29.700 0.055 0.000 1.130 98 E HN 0.796 nan 8.360 nan 0.000 0.394 99 S N 0.723 116.571 115.700 0.247 0.000 2.570 99 S HA 0.260 4.720 4.470 -0.017 0.000 0.270 99 S C -0.352 174.389 174.600 0.235 0.000 1.149 99 S CA -0.855 57.474 58.200 0.215 0.000 0.837 99 S CB 1.482 64.812 63.200 0.218 0.000 1.124 99 S HN 0.368 nan 8.310 nan 0.000 0.465 100 D N 0.450 120.901 120.400 0.085 0.000 2.348 100 D HA 0.223 4.853 4.640 -0.017 0.000 0.211 100 D C 0.543 176.827 176.300 -0.026 0.000 0.998 100 D CA 0.700 54.758 54.000 0.098 0.000 0.873 100 D CB -0.015 40.805 40.800 0.033 0.000 0.925 100 D HN 0.635 nan 8.370 nan 0.000 0.524 101 L N -1.655 119.355 121.223 -0.354 0.000 2.409 101 L HA 0.562 4.891 4.340 -0.017 0.000 0.262 101 L C -0.691 175.419 176.870 -1.266 0.000 0.992 101 L CA -1.204 53.196 54.840 -0.733 0.000 0.817 101 L CB 2.280 44.028 42.059 -0.518 0.000 1.350 101 L HN -0.408 nan 8.230 nan 0.000 0.411 102 D N 0.969 120.432 120.400 -1.562 0.000 2.383 102 D HA 0.132 4.762 4.640 -0.017 0.000 0.252 102 D C 0.144 176.132 176.300 -0.520 0.000 1.166 102 D CA 0.333 53.628 54.000 -1.174 0.000 0.879 102 D CB 0.702 40.982 40.800 -0.867 0.000 1.164 102 D HN 0.544 nan 8.370 nan 0.000 0.462 103 Y N 3.139 123.411 120.300 -0.047 0.000 2.546 103 Y HA 0.170 4.709 4.550 -0.018 0.000 0.287 103 Y C 2.108 178.011 175.900 0.006 0.000 1.158 103 Y CA 0.548 58.634 58.100 -0.022 0.000 1.307 103 Y CB -0.206 38.252 38.460 -0.004 0.000 1.036 103 Y HN 0.714 nan 8.280 nan 0.000 0.532 104 G N 0.700 109.602 108.800 0.170 0.000 2.596 104 G HA2 -0.466 3.484 3.960 -0.017 0.000 0.304 104 G HA3 -0.466 3.484 3.960 -0.017 0.000 0.304 104 G C 1.328 176.317 174.900 0.147 0.000 1.189 104 G CA 1.353 46.538 45.100 0.142 0.000 0.986 104 G HN 0.446 nan 8.290 nan 0.000 0.548 105 T N -0.906 113.716 114.554 0.114 0.000 3.148 105 T HA 0.132 4.472 4.350 -0.017 0.000 0.253 105 T C 1.016 175.782 174.700 0.109 0.000 1.134 105 T CA 1.263 63.429 62.100 0.110 0.000 1.051 105 T CB -0.222 68.699 68.868 0.089 0.000 0.959 105 T HN 0.752 nan 8.240 nan 0.000 0.525 106 N N 0.946 119.704 118.700 0.096 0.000 2.605 106 N HA 0.108 4.838 4.740 -0.017 0.000 0.258 106 N C -1.127 174.377 175.510 -0.010 0.000 1.156 106 N CA -0.587 52.485 53.050 0.037 0.000 1.008 106 N CB -0.159 38.341 38.487 0.022 0.000 1.354 106 N HN 0.303 nan 8.380 nan 0.000 0.509 107 F N 3.222 123.073 119.950 -0.165 0.000 2.411 107 F HA 0.308 4.831 4.527 -0.007 0.000 0.355 107 F C -0.634 174.945 175.800 -0.369 0.000 1.117 107 F CA -0.527 57.310 58.000 -0.272 0.000 1.139 107 F CB 0.986 39.816 39.000 -0.284 0.000 1.120 107 F HN 0.299 nan 8.300 nan 0.000 0.493 108 Q N 6.812 125.997 119.800 -1.026 0.000 2.363 108 Q HA 0.195 4.525 4.340 -0.017 0.000 0.265 108 Q C 0.781 176.125 176.000 -1.092 0.000 1.032 108 Q CA -0.436 54.785 55.803 -0.971 0.000 0.746 108 Q CB 1.794 30.167 28.738 -0.609 0.000 1.237 108 Q HN 0.820 nan 8.270 nan 0.000 0.475 109 K N 1.015 120.545 120.400 -1.449 0.000 2.089 109 K HA -0.193 4.117 4.320 -0.017 0.000 0.210 109 K C 1.567 177.839 176.600 -0.546 0.000 1.048 109 K CA 1.441 56.964 56.287 -1.273 0.000 0.926 109 K CB 0.188 31.990 32.500 -1.164 0.000 0.714 109 K HN 0.337 nan 8.250 nan 0.000 0.448 110 R N 0.711 120.955 120.500 -0.428 0.000 2.193 110 R HA -0.044 4.286 4.340 -0.017 0.000 0.229 110 R C 1.921 178.118 176.300 -0.172 0.000 1.110 110 R CA 0.775 56.734 56.100 -0.235 0.000 0.988 110 R CB -0.130 30.038 30.300 -0.221 0.000 0.871 110 R HN 0.186 nan 8.270 nan 0.000 0.458 111 L N -0.091 121.005 121.223 -0.212 0.000 2.610 111 L HA 0.041 4.371 4.340 -0.017 0.000 0.232 111 L C -0.014 176.663 176.870 -0.322 0.000 1.149 111 L CA 0.027 54.716 54.840 -0.251 0.000 0.872 111 L CB -0.033 41.824 42.059 -0.337 0.000 0.992 111 L HN -0.038 nan 8.230 nan 0.000 0.447 112 F N -0.481 119.362 119.950 -0.177 0.000 2.379 112 F HA 0.301 4.820 4.527 -0.013 0.000 0.332 112 F C 0.763 176.637 175.800 0.123 0.000 1.096 112 F CA -0.387 57.597 58.000 -0.026 0.000 1.105 112 F CB 1.229 40.231 39.000 0.003 0.000 1.189 112 F HN -0.319 nan 8.300 nan 0.000 0.515 113 T N 2.491 117.199 114.554 0.257 0.000 2.829 113 T HA 0.248 4.588 4.350 -0.017 0.000 0.280 113 T C -0.518 174.396 174.700 0.356 0.000 0.999 113 T CA -0.945 61.289 62.100 0.224 0.000 0.983 113 T CB 1.335 70.184 68.868 -0.031 0.000 0.968 113 T HN 0.408 nan 8.240 nan 0.000 0.446 114 K N 3.083 123.547 120.400 0.108 0.000 2.368 114 K HA 0.194 4.504 4.320 -0.017 0.000 0.282 114 K C 0.602 177.131 176.600 -0.118 0.000 1.035 114 K CA -0.494 55.560 56.287 -0.388 0.000 0.973 114 K CB 0.286 32.510 32.500 -0.460 0.000 0.957 114 K HN 0.321 nan 8.250 nan 0.000 0.474 115 I N 1.920 122.413 120.570 -0.128 0.000 2.429 115 I HA 0.082 4.242 4.170 -0.017 0.000 0.247 115 I C 0.411 176.447 176.117 -0.136 0.000 1.099 115 I CA 0.876 62.124 61.300 -0.086 0.000 1.422 115 I CB -0.715 37.227 38.000 -0.096 0.000 1.112 115 I HN 0.708 nan 8.210 nan 0.000 0.430 116 D N -1.433 118.853 120.400 -0.191 0.000 2.685 116 D HA 0.184 4.814 4.640 -0.017 0.000 0.236 116 D C -1.044 175.124 176.300 -0.221 0.000 1.233 116 D CA -0.249 53.647 54.000 -0.173 0.000 0.760 116 D CB 1.589 42.309 40.800 -0.135 0.000 1.410 116 D HN -0.217 nan 8.370 nan 0.000 0.439 117 T N 2.513 116.955 114.554 -0.187 0.000 2.737 117 T HA 0.392 4.732 4.350 -0.017 0.000 0.296 117 T C 0.232 174.778 174.700 -0.257 0.000 0.922 117 T CA -0.424 61.553 62.100 -0.206 0.000 1.079 117 T CB 0.125 68.916 68.868 -0.128 0.000 0.892 117 T HN 0.157 nan 8.240 nan 0.000 0.514 118 I N 3.106 123.396 120.570 -0.467 0.000 2.359 118 I HA 0.628 4.788 4.170 -0.017 0.000 0.294 118 I C 0.407 176.267 176.117 -0.428 0.000 0.987 118 I CA -0.973 59.988 61.300 -0.565 0.000 1.225 118 I CB 0.895 38.200 38.000 -1.159 0.000 1.366 118 I HN 0.628 nan 8.210 nan 0.000 0.466 119 A N 8.741 131.485 122.820 -0.126 0.000 2.386 119 A HA 0.852 5.162 4.320 -0.017 0.000 0.311 119 A C -2.632 175.101 177.584 0.247 0.000 1.068 119 A CA -1.394 50.674 52.037 0.052 0.000 0.743 119 A CB 1.602 20.626 19.000 0.040 0.000 1.258 119 A HN 0.506 nan 8.150 nan 0.000 0.429 120 P HA 0.194 nan 4.420 nan 0.000 0.276 120 P C -0.578 176.795 177.300 0.120 0.000 1.243 120 P CA 0.066 63.331 63.100 0.275 0.000 0.768 120 P CB 1.129 32.974 31.700 0.242 0.000 0.856 121 D N 1.005 121.442 120.400 0.062 0.000 2.219 121 D HA -0.079 4.551 4.640 -0.017 0.000 0.205 121 D C 0.311 176.618 176.300 0.011 0.000 0.970 121 D CA 1.684 55.702 54.000 0.031 0.000 0.851 121 D CB 0.223 41.031 40.800 0.013 0.000 0.943 121 D HN 0.390 nan 8.370 nan 0.000 0.488 122 E N 0.047 120.238 120.200 -0.016 0.000 2.244 122 E HA 0.316 4.656 4.350 -0.017 0.000 0.260 122 E C -0.835 175.754 176.600 -0.018 0.000 0.884 122 E CA -0.690 55.699 56.400 -0.019 0.000 0.777 122 E CB 2.075 31.748 29.700 -0.046 0.000 1.197 122 E HN 0.047 nan 8.360 nan 0.000 0.416 123 I N 1.533 122.111 120.570 0.013 0.000 2.499 123 I HA 0.197 4.357 4.170 -0.017 0.000 0.296 123 I C -0.007 176.113 176.117 0.005 0.000 0.992 123 I CA 0.099 61.418 61.300 0.032 0.000 1.297 123 I CB 1.217 39.250 38.000 0.055 0.000 1.410 123 I HN 0.214 nan 8.210 nan 0.000 0.507 124 T N 6.978 121.535 114.554 0.005 0.000 2.794 124 T HA 0.420 4.760 4.350 -0.017 0.000 0.296 124 T C -0.184 174.537 174.700 0.035 0.000 0.949 124 T CA -0.394 61.692 62.100 -0.024 0.000 1.101 124 T CB 0.557 69.382 68.868 -0.072 0.000 0.905 124 T HN 0.476 nan 8.240 nan 0.000 0.516 125 V N 1.397 121.336 119.914 0.041 0.000 3.093 125 V HA 0.567 4.677 4.120 -0.017 0.000 0.320 125 V C 1.426 177.619 176.094 0.165 0.000 1.093 125 V CA -0.630 61.712 62.300 0.069 0.000 1.016 125 V CB 1.386 33.234 31.823 0.041 0.000 1.096 125 V HN 0.715 nan 8.190 nan 0.000 0.452 126 S N 1.361 117.127 115.700 0.110 0.000 2.381 126 S HA -0.217 4.243 4.470 -0.017 0.000 0.230 126 S C 2.008 176.737 174.600 0.214 0.000 1.052 126 S CA 2.573 60.859 58.200 0.143 0.000 1.068 126 S CB -0.600 62.607 63.200 0.012 0.000 0.918 126 S HN 1.341 nan 8.310 nan 0.000 0.448 127 S N 1.185 116.956 115.700 0.118 0.000 2.474 127 S HA -0.099 4.360 4.470 -0.017 0.000 0.235 127 S C 1.177 175.833 174.600 0.094 0.000 0.997 127 S CA 1.045 59.300 58.200 0.092 0.000 0.949 127 S CB -0.393 62.837 63.200 0.051 0.000 0.766 127 S HN 0.408 nan 8.310 nan 0.000 0.517 128 D N 1.111 121.561 120.400 0.084 0.000 2.178 128 D HA 0.015 4.645 4.640 -0.017 0.000 0.202 128 D C 1.345 177.569 176.300 -0.127 0.000 0.974 128 D CA 0.777 54.764 54.000 -0.021 0.000 0.841 128 D CB -0.421 40.298 40.800 -0.135 0.000 0.953 128 D HN 0.469 nan 8.370 nan 0.000 0.478 129 F N 1.332 121.280 119.950 -0.004 0.000 2.075 129 F HA -0.133 4.379 4.527 -0.025 0.000 0.297 129 F C 2.475 178.276 175.800 0.001 0.000 1.113 129 F CA 1.012 59.007 58.000 -0.007 0.000 1.218 129 F CB -0.251 38.735 39.000 -0.023 0.000 0.984 129 F HN -0.162 nan 8.300 nan 0.000 0.472 130 E N -0.011 120.286 120.200 0.162 0.000 2.208 130 E HA -0.027 4.313 4.350 -0.017 0.000 0.193 130 E C 2.008 178.636 176.600 0.047 0.000 0.988 130 E CA 0.853 57.306 56.400 0.088 0.000 0.828 130 E CB -0.479 29.265 29.700 0.072 0.000 0.763 130 E HN 0.280 nan 8.360 nan 0.000 0.478 131 A N 0.588 123.431 122.820 0.038 0.000 2.238 131 A HA -0.016 4.294 4.320 -0.017 0.000 0.208 131 A C 0.201 177.796 177.584 0.018 0.000 1.177 131 A CA 0.151 52.199 52.037 0.018 0.000 0.804 131 A CB -0.493 18.512 19.000 0.009 0.000 0.823 131 A HN 0.219 nan 8.150 nan 0.000 0.482 132 R N -0.016 120.484 120.500 0.001 0.000 3.301 132 R HA -0.215 4.115 4.340 -0.017 0.000 0.249 132 R C -0.164 176.138 176.300 0.003 0.000 0.964 132 R CA 1.001 57.085 56.100 -0.027 0.000 0.653 132 R CB -2.521 27.771 30.300 -0.013 0.000 1.043 132 R HN 0.833 nan 8.270 nan 0.000 0.454 133 H N 0.262 119.250 119.070 -0.135 0.000 2.519 133 H HA 0.355 4.904 4.556 -0.013 0.000 0.316 133 H C -0.517 174.720 175.328 -0.151 0.000 1.065 133 H CA -0.830 55.147 56.048 -0.117 0.000 1.264 133 H CB 1.028 30.735 29.762 -0.092 0.000 1.413 133 H HN -0.013 nan 8.280 nan 0.000 0.465 134 V N 6.952 126.651 119.914 -0.357 0.000 2.348 134 V HA 0.141 4.251 4.120 -0.017 0.000 0.270 134 V C -0.023 175.779 176.094 -0.487 0.000 1.037 134 V CA -0.535 61.548 62.300 -0.362 0.000 0.872 134 V CB 0.962 32.671 31.823 -0.190 0.000 1.002 134 V HN 0.704 nan 8.190 nan 0.000 0.464 135 K N 4.796 124.929 120.400 -0.446 0.000 2.300 135 K HA 0.442 4.752 4.320 -0.017 0.000 0.264 135 K C -0.876 175.576 176.600 -0.246 0.000 1.083 135 K CA -0.621 55.449 56.287 -0.362 0.000 0.958 135 K CB 1.192 33.521 32.500 -0.284 0.000 1.318 135 K HN 0.445 nan 8.250 nan 0.000 0.448 136 L N 4.315 125.412 121.223 -0.210 0.000 2.255 136 L HA 0.251 4.581 4.340 -0.017 0.000 0.289 136 L C -0.501 176.220 176.870 -0.247 0.000 1.046 136 L CA -0.222 54.499 54.840 -0.197 0.000 0.816 136 L CB 0.370 42.356 42.059 -0.121 0.000 1.197 136 L HN 0.468 nan 8.230 nan 0.000 0.427 137 N N 3.633 122.066 118.700 -0.446 0.000 2.503 137 N HA 0.347 5.077 4.740 -0.017 0.000 0.267 137 N C -1.014 174.261 175.510 -0.392 0.000 1.214 137 N CA -0.246 52.483 53.050 -0.534 0.000 0.959 137 N CB 1.928 39.756 38.487 -1.099 0.000 1.142 137 N HN 0.334 nan 8.380 nan 0.000 0.455 138 V N 1.531 121.361 119.914 -0.139 0.000 2.588 138 V HA 0.344 4.454 4.120 -0.017 0.000 0.304 138 V C -0.313 175.881 176.094 0.167 0.000 1.042 138 V CA -0.640 61.692 62.300 0.053 0.000 0.877 138 V CB 1.994 33.848 31.823 0.052 0.000 0.996 138 V HN 0.535 nan 8.190 nan 0.000 0.425 139 E N 2.932 123.318 120.200 0.311 0.000 2.314 139 E HA 0.548 4.888 4.350 -0.017 0.000 0.272 139 E C -1.108 175.640 176.600 0.247 0.000 0.884 139 E CA -0.551 56.018 56.400 0.282 0.000 0.753 139 E CB 3.266 33.178 29.700 0.354 0.000 1.213 139 E HN 0.805 nan 8.360 nan 0.000 0.432 140 E N 2.185 122.498 120.200 0.189 0.000 2.272 140 E HA 0.470 4.810 4.350 -0.017 0.000 0.269 140 E C -0.868 175.814 176.600 0.137 0.000 0.877 140 E CA -0.702 55.814 56.400 0.193 0.000 0.755 140 E CB 1.256 31.089 29.700 0.221 0.000 1.192 140 E HN 0.168 nan 8.360 nan 0.000 0.422 141 R N 1.016 121.575 120.500 0.098 0.000 2.867 141 R HA 0.563 4.893 4.340 -0.017 0.000 0.268 141 R C -1.026 175.219 176.300 -0.092 0.000 1.014 141 R CA -0.833 55.268 56.100 0.003 0.000 0.946 141 R CB 1.759 32.034 30.300 -0.042 0.000 1.208 141 R HN 0.720 nan 8.270 nan 0.000 0.477 142 S N -0.958 114.609 115.700 -0.222 0.000 2.599 142 S HA 0.790 5.250 4.470 -0.017 0.000 0.287 142 S C -0.832 173.484 174.600 -0.473 0.000 1.105 142 S CA -0.718 57.187 58.200 -0.493 0.000 0.899 142 S CB 2.104 64.801 63.200 -0.838 0.000 1.100 142 S HN 0.200 nan 8.310 nan 0.000 0.482 143 V N 0.584 120.150 119.914 -0.581 0.000 2.808 143 V HA 0.944 5.054 4.120 -0.017 0.000 0.308 143 V C 0.348 176.131 176.094 -0.519 0.000 1.099 143 V CA 0.499 62.443 62.300 -0.592 0.000 0.920 143 V CB 1.656 32.932 31.823 -0.912 0.000 1.014 143 V HN 1.602 nan 8.190 nan 0.000 0.425 144 G N 4.156 112.733 108.800 -0.372 0.000 2.316 144 G HA2 0.524 4.474 3.960 -0.017 0.000 0.296 144 G HA3 0.524 4.474 3.960 -0.017 0.000 0.296 144 G C -3.342 171.457 174.900 -0.168 0.000 1.399 144 G CA -0.591 44.344 45.100 -0.274 0.000 0.833 144 G HN 0.618 nan 8.290 nan 0.000 0.565 145 P HA 0.489 nan 4.420 nan 0.000 0.276 145 P C -0.144 177.085 177.300 -0.119 0.000 1.230 145 P CA -0.267 62.756 63.100 -0.129 0.000 0.776 145 P CB 1.013 32.659 31.700 -0.090 0.000 0.888 146 L N 2.250 123.379 121.223 -0.158 0.000 2.418 146 L HA 0.352 4.682 4.340 -0.017 0.000 0.265 146 L C 1.585 178.397 176.870 -0.096 0.000 1.143 146 L CA -0.057 54.710 54.840 -0.121 0.000 0.809 146 L CB 0.871 42.818 42.059 -0.187 0.000 1.124 146 L HN 0.592 nan 8.230 nan 0.000 0.456 147 T N -3.210 111.308 114.554 -0.060 0.000 3.028 147 T HA 0.217 4.557 4.350 -0.017 0.000 0.262 147 T C 0.793 175.465 174.700 -0.047 0.000 0.916 147 T CA -0.528 61.538 62.100 -0.057 0.000 0.873 147 T CB 0.374 69.219 68.868 -0.038 0.000 1.232 147 T HN 0.336 nan 8.240 nan 0.000 0.529 148 R N 1.336 121.820 120.500 -0.026 0.000 2.531 148 R HA 0.479 4.809 4.340 -0.017 0.000 0.260 148 R C 1.333 177.606 176.300 -0.045 0.000 1.144 148 R CA -0.532 55.566 56.100 -0.003 0.000 1.171 148 R CB 0.749 31.078 30.300 0.048 0.000 1.199 148 R HN 0.192 nan 8.270 nan 0.000 0.594 149 K N -0.190 120.214 120.400 0.007 0.000 2.155 149 K HA -0.019 4.291 4.320 -0.017 0.000 0.203 149 K C 0.602 177.004 176.600 -0.330 0.000 1.052 149 K CA 1.330 57.570 56.287 -0.079 0.000 0.948 149 K CB 0.139 32.740 32.500 0.168 0.000 0.728 149 K HN 0.656 nan 8.250 nan 0.000 0.448 150 G N -0.540 108.102 108.800 -0.262 0.000 2.721 150 G HA2 0.509 4.459 3.960 -0.017 0.000 0.296 150 G HA3 0.509 4.459 3.960 -0.017 0.000 0.296 150 G C -1.480 173.174 174.900 -0.410 0.000 1.383 150 G CA -0.841 43.716 45.100 -0.906 0.000 0.788 150 G HN 0.218 nan 8.290 nan 0.000 0.500 151 F N -2.277 117.265 119.950 -0.679 0.000 2.685 151 F HA 0.851 5.367 4.527 -0.018 0.000 0.315 151 F C -1.959 173.651 175.800 -0.317 0.000 1.126 151 F CA -2.037 55.792 58.000 -0.286 0.000 0.950 151 F CB 1.230 40.181 39.000 -0.081 0.000 1.360 151 F HN 0.493 nan 8.300 nan 0.000 0.469 152 Y N 0.930 121.433 120.300 0.338 0.000 2.562 152 Y HA 0.715 5.253 4.550 -0.019 0.000 0.343 152 Y C -0.917 175.240 175.900 0.428 0.000 1.025 152 Y CA -1.222 57.058 58.100 0.300 0.000 1.082 152 Y CB 1.799 40.517 38.460 0.430 0.000 1.264 152 Y HN 0.446 nan 8.280 nan 0.000 0.478 153 L N 1.683 123.143 121.223 0.395 0.000 2.334 153 L HA 0.885 5.215 4.340 -0.017 0.000 0.270 153 L C -0.296 176.544 176.870 -0.050 0.000 1.018 153 L CA -0.945 54.001 54.840 0.177 0.000 0.811 153 L CB 1.521 43.540 42.059 -0.067 0.000 1.271 153 L HN 0.803 nan 8.230 nan 0.000 0.443 154 A N 1.399 124.080 122.820 -0.232 0.000 2.539 154 A HA 0.854 5.164 4.320 -0.017 0.000 0.296 154 A C -1.738 175.405 177.584 -0.736 0.000 1.073 154 A CA -0.397 51.357 52.037 -0.472 0.000 0.700 154 A CB 1.189 19.994 19.000 -0.325 0.000 1.296 154 A HN 0.361 nan 8.150 nan 0.000 0.405 155 F N 0.632 120.466 119.950 -0.193 0.000 2.493 155 F HA 0.582 5.111 4.527 0.004 0.000 0.329 155 F C 0.293 175.958 175.800 -0.225 0.000 1.126 155 F CA -0.281 57.626 58.000 -0.155 0.000 0.937 155 F CB 2.299 41.042 39.000 -0.428 0.000 1.146 155 F HN 0.640 nan 8.300 nan 0.000 0.442 156 Q N 3.089 122.825 119.800 -0.106 0.000 2.333 156 Q HA 0.295 4.625 4.340 -0.017 0.000 0.268 156 Q C -1.686 174.332 176.000 0.030 0.000 1.007 156 Q CA -0.757 54.754 55.803 -0.486 0.000 0.810 156 Q CB 1.881 29.914 28.738 -1.175 0.000 1.264 156 Q HN 0.772 nan 8.270 nan 0.000 0.452 157 D N 3.656 124.114 120.400 0.097 0.000 2.177 157 D HA 0.263 4.893 4.640 -0.017 0.000 0.247 157 D C 0.288 176.558 176.300 -0.050 0.000 1.063 157 D CA -0.532 53.467 54.000 -0.002 0.000 0.867 157 D CB 0.824 41.416 40.800 -0.347 0.000 1.168 157 D HN 0.646 nan 8.370 nan 0.000 0.445 158 I N 0.708 121.268 120.570 -0.017 0.000 3.707 158 I HA 0.599 4.759 4.170 -0.017 0.000 0.330 158 I C 0.687 176.790 176.117 -0.023 0.000 1.572 158 I CA -0.685 60.611 61.300 -0.006 0.000 1.104 158 I CB 0.476 38.491 38.000 0.025 0.000 1.240 158 I HN 0.557 nan 8.210 nan 0.000 0.475 159 G N 1.143 109.904 108.800 -0.064 0.000 2.188 159 G HA2 0.134 4.084 3.960 -0.017 0.000 0.112 159 G HA3 0.134 4.084 3.960 -0.017 0.000 0.112 159 G C -0.018 174.838 174.900 -0.074 0.000 1.048 159 G CA -0.245 44.806 45.100 -0.082 0.000 0.720 159 G HN 0.775 nan 8.290 nan 0.000 0.487 160 A N -1.003 121.774 122.820 -0.071 0.000 2.247 160 A HA 0.833 5.143 4.320 -0.017 0.000 0.313 160 A C 0.510 178.066 177.584 -0.048 0.000 1.109 160 A CA -0.060 51.970 52.037 -0.012 0.000 0.890 160 A CB 1.499 20.538 19.000 0.065 0.000 1.239 160 A HN 1.603 nan 8.150 nan 0.000 0.506 161 c N 1.145 119.781 118.600 0.060 0.000 2.362 161 c HA 0.679 5.239 4.570 -0.017 0.000 0.309 161 c C -1.003 173.152 174.090 0.108 0.000 1.110 161 c CA -0.227 56.156 56.329 0.089 0.000 1.485 161 c CB -1.466 41.224 42.510 0.299 0.000 1.949 161 c HN 0.580 nan 8.230 nan 0.000 0.419 162 V N 4.979 124.900 119.914 0.010 0.000 2.760 162 V HA 0.858 4.968 4.120 -0.017 0.000 0.309 162 V C 0.095 176.234 176.094 0.076 0.000 1.077 162 V CA -0.339 61.995 62.300 0.056 0.000 0.910 162 V CB 1.802 33.597 31.823 -0.048 0.000 1.008 162 V HN 0.979 nan 8.190 nan 0.000 0.424 163 A N 4.212 127.119 122.820 0.145 0.000 2.343 163 A HA 0.887 5.197 4.320 -0.017 0.000 0.316 163 A C -1.298 176.381 177.584 0.159 0.000 1.104 163 A CA -0.528 51.601 52.037 0.153 0.000 0.768 163 A CB 1.390 20.456 19.000 0.111 0.000 1.213 163 A HN 0.893 nan 8.150 nan 0.000 0.456 164 L N 3.865 125.152 121.223 0.106 0.000 2.295 164 L HA 0.434 4.763 4.340 -0.017 0.000 0.281 164 L C -0.249 176.624 176.870 0.005 0.000 1.018 164 L CA -0.281 54.552 54.840 -0.011 0.000 0.841 164 L CB 0.916 42.780 42.059 -0.325 0.000 1.218 164 L HN 0.636 nan 8.230 nan 0.000 0.424 165 L N 2.161 123.448 121.223 0.107 0.000 2.470 165 L HA 0.367 4.697 4.340 -0.017 0.000 0.219 165 L C 0.618 177.659 176.870 0.285 0.000 1.071 165 L CA 0.643 55.594 54.840 0.184 0.000 0.850 165 L CB -0.250 41.892 42.059 0.138 0.000 1.040 165 L HN 0.684 nan 8.230 nan 0.000 0.475 166 S N -0.663 115.177 115.700 0.234 0.000 2.548 166 S HA 0.676 5.136 4.470 -0.017 0.000 0.276 166 S C -1.199 173.574 174.600 0.288 0.000 1.129 166 S CA -0.375 58.005 58.200 0.300 0.000 0.931 166 S CB 1.941 65.279 63.200 0.230 0.000 1.068 166 S HN -0.184 nan 8.310 nan 0.000 0.480 167 V N 5.535 125.677 119.914 0.380 0.000 2.488 167 V HA 0.573 4.683 4.120 -0.017 0.000 0.293 167 V C -0.474 175.882 176.094 0.437 0.000 1.027 167 V CA -0.633 61.921 62.300 0.424 0.000 0.862 167 V CB 1.574 33.732 31.823 0.558 0.000 1.008 167 V HN 0.828 nan 8.190 nan 0.000 0.428 168 R N 3.076 123.807 120.500 0.385 0.000 2.480 168 R HA 0.805 5.135 4.340 -0.017 0.000 0.306 168 R C -1.435 175.121 176.300 0.428 0.000 0.958 168 R CA -0.633 55.694 56.100 0.378 0.000 0.861 168 R CB 2.599 33.092 30.300 0.321 0.000 1.171 168 R HN 0.508 nan 8.270 nan 0.000 0.445 169 V N 4.836 125.001 119.914 0.417 0.000 2.448 169 V HA 0.499 4.609 4.120 -0.017 0.000 0.295 169 V C -0.964 175.393 176.094 0.439 0.000 1.025 169 V CA -0.814 61.714 62.300 0.380 0.000 0.859 169 V CB 1.116 33.163 31.823 0.372 0.000 0.988 169 V HN 0.754 nan 8.190 nan 0.000 0.431 170 Y N 3.907 124.378 120.300 0.285 0.000 2.615 170 Y HA 0.857 5.396 4.550 -0.019 0.000 0.341 170 Y C -1.069 175.073 175.900 0.403 0.000 1.089 170 Y CA -1.757 56.510 58.100 0.278 0.000 1.049 170 Y CB 1.553 40.106 38.460 0.155 0.000 1.296 170 Y HN 0.669 nan 8.280 nan 0.000 0.470 171 Y N -0.633 119.833 120.300 0.275 0.000 2.598 171 Y HA 0.793 5.332 4.550 -0.018 0.000 0.340 171 Y C -1.305 174.768 175.900 0.288 0.000 1.038 171 Y CA -1.827 56.415 58.100 0.236 0.000 1.100 171 Y CB 1.790 40.323 38.460 0.122 0.000 1.281 171 Y HN 0.549 nan 8.280 nan 0.000 0.488 172 K N 1.956 122.547 120.400 0.317 0.000 2.159 172 K HA 0.336 4.646 4.320 -0.017 0.000 0.266 172 K C -1.131 175.533 176.600 0.105 0.000 0.975 172 K CA -1.003 55.369 56.287 0.141 0.000 0.865 172 K CB 1.777 34.347 32.500 0.117 0.000 1.087 172 K HN 0.547 nan 8.250 nan 0.000 0.446 173 K N 3.625 124.022 120.400 -0.005 0.000 2.293 173 K HA 0.210 4.520 4.320 -0.017 0.000 0.267 173 K C -0.431 176.190 176.600 0.034 0.000 1.010 173 K CA -0.427 55.883 56.287 0.039 0.000 0.875 173 K CB 0.351 32.851 32.500 0.000 0.000 1.106 173 K HN 0.911 nan 8.250 nan 0.000 0.450 174 C N 0.000 119.334 119.300 0.056 0.000 2.653 174 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 174 C CA 0.000 59.042 59.018 0.040 0.000 1.963 174 C CB 0.000 27.761 27.740 0.035 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568