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 2fse_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVAPEVTVLS RSPVNLGEPN DATA SEQUENCE ILIcFIDKFS PPVVNVTWLR NGRPVTEGVS ETVFLPRDDH LFRKFHYLTF DATA SEQUENCE LPSTDDFYDc EVDHWGLEEP LRKHWEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.356 176.600 -0.407 0.000 1.382 4 E CA 0.000 56.212 56.400 -0.313 0.000 0.976 4 E CB 0.000 29.555 29.700 -0.242 0.000 0.812 5 H N -0.823 118.197 119.070 -0.082 0.000 2.547 5 H HA 0.596 5.152 4.556 -0.001 0.000 0.362 5 H C 0.157 175.368 175.328 -0.195 0.000 1.181 5 H CA -0.238 55.684 56.048 -0.210 0.000 1.376 5 H CB 1.398 31.072 29.762 -0.148 0.000 1.488 5 H HN -0.078 nan 8.280 nan 0.000 0.583 6 V N 2.689 122.468 119.914 -0.226 0.000 2.841 6 V HA 0.348 4.467 4.120 -0.002 0.000 0.310 6 V C 0.045 176.070 176.094 -0.116 0.000 1.090 6 V CA -0.740 61.478 62.300 -0.137 0.000 0.930 6 V CB 2.364 34.100 31.823 -0.144 0.000 1.014 6 V HN 0.550 nan 8.190 nan 0.000 0.425 7 I N 4.375 124.946 120.570 0.002 0.000 2.509 7 I HA 0.591 4.760 4.170 -0.002 0.000 0.293 7 I C -1.011 175.027 176.117 -0.132 0.000 1.020 7 I CA -0.552 60.771 61.300 0.039 0.000 1.088 7 I CB 2.142 40.211 38.000 0.115 0.000 1.267 7 I HN 0.442 nan 8.210 nan 0.000 0.430 8 I N 5.238 125.669 120.570 -0.231 0.000 2.512 8 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 8 I C -0.415 175.383 176.117 -0.532 0.000 1.069 8 I CA -0.471 60.645 61.300 -0.307 0.000 1.056 8 I CB 2.144 40.031 38.000 -0.188 0.000 1.229 8 I HN 0.571 nan 8.210 nan 0.000 0.429 9 Q N 5.948 125.368 119.800 -0.634 0.000 2.490 9 Q HA 0.547 4.886 4.340 -0.002 0.000 0.226 9 Q C -0.658 175.058 176.000 -0.474 0.000 1.132 9 Q CA -0.492 54.840 55.803 -0.786 0.000 0.928 9 Q CB 0.875 29.210 28.738 -0.672 0.000 1.299 9 Q HN 0.754 nan 8.270 nan 0.000 0.528 10 A N 4.745 127.331 122.820 -0.390 0.000 2.274 10 A HA 0.462 4.781 4.320 -0.002 0.000 0.309 10 A C -0.770 176.701 177.584 -0.188 0.000 1.226 10 A CA -0.535 51.380 52.037 -0.203 0.000 0.853 10 A CB 0.457 19.402 19.000 -0.092 0.000 1.146 10 A HN 0.816 nan 8.150 nan 0.000 0.518 11 E N 1.453 121.606 120.200 -0.078 0.000 2.314 11 E HA 0.727 5.076 4.350 -0.002 0.000 0.272 11 E C -1.218 175.499 176.600 0.196 0.000 0.884 11 E CA -0.686 55.709 56.400 -0.008 0.000 0.753 11 E CB 1.957 31.631 29.700 -0.043 0.000 1.213 11 E HN 0.691 nan 8.360 nan 0.000 0.432 12 F N 0.280 120.325 119.950 0.159 0.000 2.613 12 F HA 0.723 5.249 4.527 -0.001 0.000 0.310 12 F C -2.031 173.892 175.800 0.205 0.000 1.085 12 F CA -1.265 56.842 58.000 0.179 0.000 0.945 12 F CB 1.533 40.668 39.000 0.224 0.000 1.298 12 F HN 0.550 nan 8.300 nan 0.000 0.455 13 Y N 4.196 124.665 120.300 0.282 0.000 2.492 13 Y HA 0.744 5.293 4.550 -0.002 0.000 0.346 13 Y C -1.819 174.209 175.900 0.214 0.000 0.997 13 Y CA -1.384 56.813 58.100 0.162 0.000 1.025 13 Y CB 2.037 40.545 38.460 0.080 0.000 1.263 13 Y HN 1.017 nan 8.280 nan 0.000 0.454 14 L N 5.085 126.052 121.223 -0.427 0.000 2.455 14 L HA 0.714 5.053 4.340 -0.002 0.000 0.264 14 L C -1.967 174.743 176.870 -0.266 0.000 0.968 14 L CA -0.715 54.020 54.840 -0.175 0.000 0.827 14 L CB 2.268 44.287 42.059 -0.067 0.000 1.317 14 L HN 0.597 nan 8.230 nan 0.000 0.407 15 N N 3.262 121.932 118.700 -0.050 0.000 2.443 15 N HA 0.530 5.269 4.740 -0.002 0.000 0.293 15 N C -2.036 173.464 175.510 -0.016 0.000 1.159 15 N CA -1.389 51.661 53.050 -0.001 0.000 0.904 15 N CB 1.865 40.404 38.487 0.087 0.000 1.214 15 N HN 0.555 nan 8.380 nan 0.000 0.513 16 P HA 0.042 nan 4.420 nan 0.000 0.224 16 P C 0.398 177.703 177.300 0.008 0.000 1.157 16 P CA 0.648 63.755 63.100 0.012 0.000 0.799 16 P CB 0.441 32.145 31.700 0.006 0.000 0.809 17 D N 0.547 120.946 120.400 -0.001 0.000 2.263 17 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 17 D C 0.577 176.853 176.300 -0.040 0.000 1.013 17 D CA 1.233 55.235 54.000 0.003 0.000 0.892 17 D CB -0.390 40.420 40.800 0.017 0.000 0.909 17 D HN 0.325 nan 8.370 nan 0.000 0.449 18 Q N -0.768 118.949 119.800 -0.138 0.000 2.487 18 Q HA -0.144 4.195 4.340 -0.002 0.000 0.279 18 Q C -0.860 175.002 176.000 -0.230 0.000 1.228 18 Q CA 0.171 55.868 55.803 -0.177 0.000 0.873 18 Q CB -1.655 27.132 28.738 0.082 0.000 1.260 18 Q HN 0.104 nan 8.270 nan 0.000 0.471 19 S N 0.223 115.732 115.700 -0.318 0.000 2.452 19 S HA 0.581 5.050 4.470 -0.002 0.000 0.284 19 S C 0.391 174.814 174.600 -0.296 0.000 1.171 19 S CA -0.064 58.042 58.200 -0.158 0.000 1.064 19 S CB 1.537 64.729 63.200 -0.013 0.000 0.967 19 S HN 0.418 nan 8.310 nan 0.000 0.484 20 G N 1.894 110.618 108.800 -0.127 0.000 2.452 20 G HA2 0.639 4.598 3.960 -0.002 0.000 0.324 20 G HA3 0.639 4.598 3.960 -0.002 0.000 0.324 20 G C -1.201 173.572 174.900 -0.211 0.000 1.214 20 G CA -0.517 44.550 45.100 -0.056 0.000 0.947 20 G HN 0.586 nan 8.290 nan 0.000 0.478 21 E N 0.388 120.315 120.200 -0.455 0.000 2.331 21 E HA 0.550 4.899 4.350 -0.002 0.000 0.275 21 E C -2.115 174.429 176.600 -0.094 0.000 0.895 21 E CA -0.764 55.411 56.400 -0.374 0.000 0.753 21 E CB 2.441 31.640 29.700 -0.836 0.000 1.216 21 E HN 0.301 nan 8.360 nan 0.000 0.434 22 F N 5.349 125.269 119.950 -0.049 0.000 2.562 22 F HA 0.548 5.074 4.527 -0.002 0.000 0.319 22 F C -1.451 174.352 175.800 0.005 0.000 1.154 22 F CA -0.547 57.463 58.000 0.018 0.000 0.931 22 F CB 1.143 40.191 39.000 0.080 0.000 1.198 22 F HN 0.505 nan 8.300 nan 0.000 0.444 23 M N 4.574 123.984 119.600 -0.317 0.000 2.644 23 M HA 0.634 5.113 4.480 -0.002 0.000 0.273 23 M C -2.420 173.655 176.300 -0.375 0.000 1.253 23 M CA -0.651 54.482 55.300 -0.279 0.000 0.852 23 M CB 1.670 34.236 32.600 -0.058 0.000 1.708 23 M HN 0.256 nan 8.290 nan 0.000 0.471 24 F N 1.149 120.608 119.950 -0.818 0.000 2.436 24 F HA 0.666 5.192 4.527 -0.001 0.000 0.340 24 F C -0.324 175.317 175.800 -0.263 0.000 1.113 24 F CA -0.423 57.233 58.000 -0.574 0.000 1.022 24 F CB 1.281 39.851 39.000 -0.717 0.000 1.128 24 F HN 0.688 nan 8.300 nan 0.000 0.466 25 D N 3.221 123.568 120.400 -0.088 0.000 2.481 25 D HA 0.279 4.918 4.640 -0.002 0.000 0.244 25 D C -1.743 174.623 176.300 0.111 0.000 1.057 25 D CA -0.328 53.684 54.000 0.020 0.000 0.848 25 D CB 2.162 42.942 40.800 -0.033 0.000 1.388 25 D HN 0.343 nan 8.370 nan 0.000 0.475 26 F N 2.826 122.779 119.950 0.004 0.000 2.553 26 F HA 0.197 4.724 4.527 -0.001 0.000 0.335 26 F C -0.144 175.684 175.800 0.047 0.000 1.148 26 F CA -0.664 57.348 58.000 0.019 0.000 0.963 26 F CB 0.797 39.809 39.000 0.020 0.000 1.217 26 F HN 0.295 nan 8.300 nan 0.000 0.441 27 D N 4.087 124.154 120.400 -0.555 0.000 2.955 27 D HA -0.179 4.460 4.640 -0.002 0.000 0.226 27 D C 1.124 177.348 176.300 -0.128 0.000 1.178 27 D CA 2.105 55.860 54.000 -0.408 0.000 0.808 27 D CB -1.097 39.386 40.800 -0.529 0.000 1.099 27 D HN 1.197 nan 8.370 nan 0.000 0.421 28 G N -1.633 107.137 108.800 -0.051 0.000 2.391 28 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.204 28 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.204 28 G C -0.200 174.759 174.900 0.097 0.000 1.012 28 G CA 0.025 45.142 45.100 0.028 0.000 0.651 28 G HN 0.376 nan 8.290 nan 0.000 0.494 29 D N 1.481 121.959 120.400 0.130 0.000 2.217 29 D HA 0.490 5.129 4.640 -0.002 0.000 0.248 29 D C 0.318 176.722 176.300 0.175 0.000 1.008 29 D CA -0.106 53.990 54.000 0.159 0.000 0.914 29 D CB 1.595 42.503 40.800 0.179 0.000 1.182 29 D HN 0.678 nan 8.370 nan 0.000 0.451 30 E N 0.527 120.830 120.200 0.171 0.000 2.289 30 E HA 0.212 4.561 4.350 -0.002 0.000 0.278 30 E C 0.423 177.160 176.600 0.228 0.000 1.032 30 E CA -0.402 56.098 56.400 0.167 0.000 0.854 30 E CB 1.174 30.970 29.700 0.161 0.000 1.046 30 E HN 0.374 nan 8.360 nan 0.000 0.409 31 I N 2.382 123.055 120.570 0.172 0.000 2.339 31 I HA 0.112 4.281 4.170 -0.002 0.000 0.245 31 I C 0.466 176.846 176.117 0.439 0.000 1.096 31 I CA 0.530 61.946 61.300 0.193 0.000 1.408 31 I CB -0.269 37.853 38.000 0.203 0.000 1.092 31 I HN 0.610 nan 8.210 nan 0.000 0.423 32 F N -0.102 119.926 119.950 0.130 0.000 2.842 32 F HA 0.492 5.019 4.527 -0.001 0.000 0.319 32 F C -1.163 174.661 175.800 0.041 0.000 1.159 32 F CA -1.280 56.709 58.000 -0.018 0.000 0.902 32 F CB 0.835 39.538 39.000 -0.495 0.000 1.311 32 F HN -0.016 nan 8.300 nan 0.000 0.453 33 H N -0.591 118.524 119.070 0.076 0.000 2.985 33 H HA 0.765 5.321 4.556 -0.001 0.000 0.360 33 H C -2.000 173.461 175.328 0.222 0.000 1.221 33 H CA -1.203 54.880 56.048 0.059 0.000 1.121 33 H CB 1.423 31.225 29.762 0.067 0.000 1.854 33 H HN 0.692 nan 8.280 nan 0.000 0.551 34 V N 1.972 122.048 119.914 0.270 0.000 2.364 34 V HA 0.033 4.152 4.120 -0.002 0.000 0.272 34 V C 0.443 176.632 176.094 0.158 0.000 1.036 34 V CA -0.523 61.875 62.300 0.164 0.000 0.880 34 V CB 0.950 32.897 31.823 0.206 0.000 0.991 34 V HN 0.727 nan 8.190 nan 0.000 0.460 35 D N 5.713 126.145 120.400 0.054 0.000 2.346 35 D HA 0.091 4.730 4.640 -0.002 0.000 0.260 35 D C 1.057 177.408 176.300 0.085 0.000 1.252 35 D CA -0.226 53.839 54.000 0.108 0.000 0.895 35 D CB 1.078 41.910 40.800 0.054 0.000 1.097 35 D HN 0.336 nan 8.370 nan 0.000 0.489 36 M N 3.425 123.088 119.600 0.105 0.000 2.091 36 M HA -0.167 4.312 4.480 -0.002 0.000 0.259 36 M C 2.217 178.551 176.300 0.056 0.000 1.076 36 M CA 1.203 56.549 55.300 0.078 0.000 1.111 36 M CB -1.684 30.969 32.600 0.089 0.000 1.291 36 M HN 0.487 nan 8.290 nan 0.000 0.417 37 A N 1.151 124.008 122.820 0.062 0.000 1.870 37 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 37 A C 2.193 179.798 177.584 0.035 0.000 1.224 37 A CA 2.540 54.606 52.037 0.049 0.000 0.650 37 A CB -1.016 18.016 19.000 0.053 0.000 0.836 37 A HN 0.592 nan 8.150 nan 0.000 0.454 38 K N -1.210 119.212 120.400 0.036 0.000 2.442 38 K HA -0.037 4.282 4.320 -0.002 0.000 0.198 38 K C 0.722 177.328 176.600 0.009 0.000 1.042 38 K CA 0.840 57.140 56.287 0.022 0.000 0.958 38 K CB -0.070 32.444 32.500 0.023 0.000 0.766 38 K HN 0.522 nan 8.250 nan 0.000 0.474 39 K N 1.129 121.537 120.400 0.013 0.000 3.088 39 K HA -0.240 4.079 4.320 -0.002 0.000 0.273 39 K C -0.487 176.101 176.600 -0.020 0.000 1.111 39 K CA 1.328 57.614 56.287 -0.003 0.000 0.803 39 K CB -0.891 31.603 32.500 -0.011 0.000 1.226 39 K HN 0.559 nan 8.250 nan 0.000 0.485 40 E N -1.502 118.688 120.200 -0.016 0.000 2.447 40 E HA 0.447 4.796 4.350 -0.002 0.000 0.251 40 E C -0.787 175.775 176.600 -0.063 0.000 0.910 40 E CA -1.121 55.255 56.400 -0.041 0.000 0.841 40 E CB 1.334 31.012 29.700 -0.036 0.000 1.403 40 E HN -0.018 nan 8.360 nan 0.000 0.400 41 T N 0.600 115.076 114.554 -0.129 0.000 2.829 41 T HA 0.427 4.776 4.350 -0.002 0.000 0.282 41 T C -0.700 173.764 174.700 -0.393 0.000 0.990 41 T CA -0.610 61.321 62.100 -0.281 0.000 1.028 41 T CB 1.218 69.803 68.868 -0.471 0.000 0.951 41 T HN 0.296 nan 8.240 nan 0.000 0.460 42 V N 3.431 123.049 119.914 -0.494 0.000 2.376 42 V HA 0.358 4.477 4.120 -0.002 0.000 0.287 42 V C -0.859 175.090 176.094 -0.243 0.000 1.015 42 V CA -1.226 60.843 62.300 -0.385 0.000 0.834 42 V CB 0.860 32.392 31.823 -0.485 0.000 1.001 42 V HN 0.866 nan 8.190 nan 0.000 0.428 43 W N 3.712 125.074 121.300 0.104 0.000 2.287 43 W HA 0.503 5.162 4.660 -0.001 0.000 0.313 43 W C 1.443 178.111 176.519 0.248 0.000 1.267 43 W CA -0.551 56.944 57.345 0.249 0.000 1.201 43 W CB 0.675 30.276 29.460 0.234 0.000 1.196 43 W HN 0.488 nan 8.180 nan 0.000 0.536 44 R N 1.855 122.725 120.500 0.616 0.000 2.120 44 R HA 0.020 4.359 4.340 -0.002 0.000 0.234 44 R C -0.073 176.325 176.300 0.163 0.000 1.123 44 R CA 1.428 57.764 56.100 0.394 0.000 0.975 44 R CB -0.307 30.275 30.300 0.470 0.000 0.866 44 R HN 0.524 nan 8.270 nan 0.000 0.446 45 L N 0.573 121.797 121.223 0.002 0.000 2.406 45 L HA 0.280 4.620 4.340 -0.002 0.000 0.272 45 L C 0.615 177.312 176.870 -0.288 0.000 0.980 45 L CA -0.804 53.785 54.840 -0.419 0.000 0.831 45 L CB 1.992 43.364 42.059 -1.145 0.000 1.253 45 L HN 0.031 nan 8.230 nan 0.000 0.406 46 E N 2.144 122.256 120.200 -0.147 0.000 2.187 46 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 46 E C 1.647 178.111 176.600 -0.226 0.000 1.004 46 E CA 2.089 58.423 56.400 -0.111 0.000 0.813 46 E CB 0.219 29.862 29.700 -0.095 0.000 0.736 46 E HN 0.835 nan 8.360 nan 0.000 0.468 47 E N -0.077 119.956 120.200 -0.278 0.000 2.085 47 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 47 E C 1.908 178.425 176.600 -0.139 0.000 0.994 47 E CA 1.238 57.491 56.400 -0.244 0.000 0.801 47 E CB -0.635 29.013 29.700 -0.086 0.000 0.743 47 E HN 0.124 nan 8.360 nan 0.000 0.453 48 F N 1.952 121.849 119.950 -0.088 0.000 2.115 48 F HA -0.106 4.419 4.527 -0.002 0.000 0.300 48 F C 2.645 177.886 175.800 -0.931 0.000 1.092 48 F CA 1.276 59.122 58.000 -0.257 0.000 1.245 48 F CB -1.467 37.445 39.000 -0.147 0.000 0.995 48 F HN 0.234 nan 8.300 nan 0.000 0.481 49 G N -0.097 108.043 108.800 -1.100 0.000 2.446 49 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 49 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 49 G C 1.817 176.343 174.900 -0.624 0.000 1.168 49 G CA 0.879 45.209 45.100 -1.283 0.000 0.771 49 G HN 0.301 nan 8.290 nan 0.000 0.551 50 R N -0.696 119.484 120.500 -0.533 0.000 2.200 50 R HA -0.005 4.334 4.340 -0.002 0.000 0.234 50 R C 2.148 178.155 176.300 -0.488 0.000 1.127 50 R CA 1.096 56.893 56.100 -0.505 0.000 0.989 50 R CB -0.327 29.583 30.300 -0.650 0.000 0.869 50 R HN 0.426 nan 8.270 nan 0.000 0.459 51 F N -0.343 119.444 119.950 -0.271 0.000 2.446 51 F HA 0.286 4.811 4.527 -0.003 0.000 0.292 51 F C 1.235 176.895 175.800 -0.234 0.000 1.096 51 F CA 0.107 57.981 58.000 -0.210 0.000 1.438 51 F CB 0.008 38.915 39.000 -0.155 0.000 1.107 51 F HN -0.038 nan 8.300 nan 0.000 0.546 52 A N -0.790 121.890 122.820 -0.233 0.000 2.486 52 A HA 0.835 5.154 4.320 -0.002 0.000 0.277 52 A C -0.642 176.938 177.584 -0.005 0.000 1.282 52 A CA 0.003 51.950 52.037 -0.150 0.000 0.784 52 A CB 0.978 19.922 19.000 -0.093 0.000 1.350 52 A HN 0.074 nan 8.150 nan 0.000 0.454 53 S N -1.363 114.498 115.700 0.267 0.000 2.547 53 S HA 0.725 5.194 4.470 -0.002 0.000 0.270 53 S C -1.355 173.364 174.600 0.198 0.000 1.150 53 S CA -0.462 57.921 58.200 0.304 0.000 0.850 53 S CB 1.272 64.538 63.200 0.111 0.000 1.118 53 S HN 1.881 nan 8.310 nan 0.000 0.461 54 F N 1.120 120.974 119.950 -0.159 0.000 2.605 54 F HA 0.461 4.987 4.527 -0.002 0.000 0.320 54 F C -0.673 174.982 175.800 -0.241 0.000 1.159 54 F CA -0.519 57.284 58.000 -0.328 0.000 0.999 54 F CB 1.720 40.244 39.000 -0.794 0.000 1.258 54 F HN 0.882 nan 8.300 nan 0.000 0.464 55 E N 5.200 124.800 120.200 -1.000 0.000 1.944 55 E HA 0.356 4.705 4.350 -0.002 0.000 0.272 55 E C 0.679 176.603 176.600 -1.126 0.000 1.195 55 E CA 0.423 56.348 56.400 -0.792 0.000 0.926 55 E CB 1.045 30.426 29.700 -0.531 0.000 1.051 55 E HN 0.868 nan 8.360 nan 0.000 0.404 56 A N 4.614 127.067 122.820 -0.611 0.000 1.940 56 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 56 A C 1.954 179.388 177.584 -0.249 0.000 1.176 56 A CA 1.310 53.174 52.037 -0.287 0.000 0.631 56 A CB -0.234 18.710 19.000 -0.094 0.000 0.814 56 A HN 0.784 nan 8.150 nan 0.000 0.446 57 Q N -1.024 118.635 119.800 -0.234 0.000 2.173 57 Q HA -0.208 4.131 4.340 -0.002 0.000 0.208 57 Q C 2.101 177.997 176.000 -0.173 0.000 0.989 57 Q CA 1.392 57.097 55.803 -0.165 0.000 0.872 57 Q CB -0.474 28.182 28.738 -0.137 0.000 0.909 57 Q HN 0.730 nan 8.270 nan 0.000 0.420 58 G N 0.044 108.698 108.800 -0.244 0.000 2.471 58 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.219 58 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.219 58 G C 1.389 176.179 174.900 -0.184 0.000 1.125 58 G CA 0.772 45.761 45.100 -0.185 0.000 0.775 58 G HN 0.420 nan 8.290 nan 0.000 0.548 59 A N 0.991 123.630 122.820 -0.302 0.000 1.873 59 A HA 0.098 4.417 4.320 -0.002 0.000 0.215 59 A C 2.373 179.816 177.584 -0.236 0.000 1.186 59 A CA 1.146 52.815 52.037 -0.613 0.000 0.616 59 A CB -0.433 18.085 19.000 -0.803 0.000 0.823 59 A HN 0.336 nan 8.150 nan 0.000 0.442 60 L N -0.512 120.632 121.223 -0.132 0.000 2.137 60 L HA -0.281 4.058 4.340 -0.002 0.000 0.213 60 L C 3.021 179.874 176.870 -0.029 0.000 1.085 60 L CA 1.147 55.959 54.840 -0.046 0.000 0.760 60 L CB -0.823 41.211 42.059 -0.042 0.000 0.893 60 L HN 0.456 nan 8.230 nan 0.000 0.434 61 A N 0.911 123.707 122.820 -0.040 0.000 1.835 61 A HA -0.241 4.078 4.320 -0.002 0.000 0.215 61 A C 2.036 179.627 177.584 0.012 0.000 1.199 61 A CA 2.208 54.235 52.037 -0.017 0.000 0.615 61 A CB -0.767 18.223 19.000 -0.016 0.000 0.838 61 A HN 0.451 nan 8.150 nan 0.000 0.444 62 N N 0.402 119.135 118.700 0.055 0.000 2.060 62 N HA -0.194 4.545 4.740 -0.002 0.000 0.195 62 N C 1.451 177.018 175.510 0.094 0.000 1.028 62 N CA 1.972 55.093 53.050 0.119 0.000 0.861 62 N CB -0.649 37.999 38.487 0.268 0.000 1.029 62 N HN 0.574 nan 8.380 nan 0.000 0.428 63 I N 0.591 121.223 120.570 0.103 0.000 2.264 63 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 63 I C 2.270 178.325 176.117 -0.104 0.000 1.111 63 I CA 1.199 62.535 61.300 0.060 0.000 1.382 63 I CB -0.360 37.704 38.000 0.106 0.000 1.060 63 I HN 0.167 nan 8.210 nan 0.000 0.418 64 A N 0.494 123.263 122.820 -0.085 0.000 1.858 64 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 64 A C 2.421 179.927 177.584 -0.130 0.000 1.190 64 A CA 2.085 54.043 52.037 -0.132 0.000 0.617 64 A CB -1.084 17.874 19.000 -0.070 0.000 0.827 64 A HN 0.231 nan 8.150 nan 0.000 0.443 65 V N 0.725 120.602 119.914 -0.062 0.000 2.392 65 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 65 V C 2.167 178.227 176.094 -0.055 0.000 1.059 65 V CA 2.331 64.606 62.300 -0.042 0.000 1.051 65 V CB -1.050 30.772 31.823 -0.002 0.000 0.658 65 V HN 0.480 nan 8.190 nan 0.000 0.455 66 D N 0.184 120.553 120.400 -0.052 0.000 2.092 66 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 66 D C 2.169 178.396 176.300 -0.122 0.000 0.994 66 D CA 1.617 55.599 54.000 -0.031 0.000 0.828 66 D CB -0.366 40.460 40.800 0.043 0.000 0.963 66 D HN 0.424 nan 8.370 nan 0.000 0.450 67 K N 0.523 120.682 120.400 -0.400 0.000 2.074 67 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 67 K C 1.888 178.361 176.600 -0.212 0.000 1.048 67 K CA 1.585 57.495 56.287 -0.629 0.000 0.926 67 K CB -0.079 31.866 32.500 -0.925 0.000 0.713 67 K HN 0.096 nan 8.250 nan 0.000 0.444 68 A N 1.420 124.150 122.820 -0.150 0.000 1.874 68 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 68 A C 1.792 179.350 177.584 -0.043 0.000 1.189 68 A CA 1.281 53.273 52.037 -0.075 0.000 0.615 68 A CB -0.563 18.400 19.000 -0.061 0.000 0.830 68 A HN 0.386 nan 8.150 nan 0.000 0.443 69 N N 0.005 118.683 118.700 -0.036 0.000 2.192 69 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 69 N C 1.553 177.059 175.510 -0.005 0.000 1.013 69 N CA 1.541 54.583 53.050 -0.014 0.000 0.863 69 N CB -0.499 37.988 38.487 -0.000 0.000 0.990 69 N HN 0.452 nan 8.380 nan 0.000 0.430 70 L N 1.690 122.918 121.223 0.009 0.000 1.993 70 L HA -0.065 4.274 4.340 -0.002 0.000 0.206 70 L C 1.953 178.820 176.870 -0.006 0.000 1.074 70 L CA 1.722 56.583 54.840 0.035 0.000 0.746 70 L CB -0.993 41.139 42.059 0.122 0.000 0.896 70 L HN -0.020 nan 8.230 nan 0.000 0.435 71 E N -0.267 119.929 120.200 -0.006 0.000 2.147 71 E HA -0.276 4.073 4.350 -0.002 0.000 0.199 71 E C 2.158 178.720 176.600 -0.063 0.000 1.005 71 E CA 2.233 58.613 56.400 -0.034 0.000 0.810 71 E CB -0.285 29.405 29.700 -0.016 0.000 0.736 71 E HN 0.589 nan 8.360 nan 0.000 0.460 72 I N -0.156 120.387 120.570 -0.045 0.000 2.202 72 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 72 I C 2.194 178.272 176.117 -0.066 0.000 1.091 72 I CA 0.762 62.033 61.300 -0.047 0.000 1.368 72 I CB -0.213 37.770 38.000 -0.029 0.000 1.058 72 I HN 0.216 nan 8.210 nan 0.000 0.410 73 M N 0.046 119.612 119.600 -0.058 0.000 2.175 73 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 73 M C 2.384 178.615 176.300 -0.114 0.000 1.063 73 M CA 1.714 56.976 55.300 -0.064 0.000 1.119 73 M CB -1.560 31.018 32.600 -0.037 0.000 1.377 73 M HN 0.197 nan 8.290 nan 0.000 0.415 74 T N 0.319 114.784 114.554 -0.147 0.000 2.869 74 T HA -0.187 4.162 4.350 -0.002 0.000 0.270 74 T C 1.886 176.278 174.700 -0.514 0.000 1.082 74 T CA 1.397 63.339 62.100 -0.263 0.000 1.123 74 T CB -0.027 68.695 68.868 -0.242 0.000 0.856 74 T HN 0.399 nan 8.240 nan 0.000 0.499 75 K N 1.070 121.244 120.400 -0.377 0.000 2.102 75 K HA 0.058 4.377 4.320 -0.002 0.000 0.206 75 K C 2.079 178.598 176.600 -0.136 0.000 1.031 75 K CA 0.190 56.261 56.287 -0.361 0.000 0.962 75 K CB 0.085 32.486 32.500 -0.164 0.000 0.811 75 K HN 0.233 nan 8.250 nan 0.000 0.453 76 R N 0.960 121.416 120.500 -0.074 0.000 2.386 76 R HA 0.047 4.386 4.340 -0.002 0.000 0.216 76 R C 0.565 176.855 176.300 -0.016 0.000 1.119 76 R CA 0.825 56.912 56.100 -0.021 0.000 1.158 76 R CB -0.076 30.216 30.300 -0.014 0.000 1.057 76 R HN 0.073 nan 8.270 nan 0.000 0.489 77 S N -0.443 115.236 115.700 -0.035 0.000 2.523 77 S HA 0.032 4.501 4.470 -0.002 0.000 0.217 77 S C 0.388 175.008 174.600 0.033 0.000 0.996 77 S CA -0.088 58.103 58.200 -0.014 0.000 0.921 77 S CB 0.022 63.196 63.200 -0.042 0.000 0.829 77 S HN 0.550 nan 8.310 nan 0.000 0.495 78 N N 0.956 119.705 118.700 0.082 0.000 2.783 78 N HA -0.245 4.494 4.740 -0.002 0.000 0.247 78 N C -0.856 174.831 175.510 0.295 0.000 1.089 78 N CA 0.668 53.835 53.050 0.196 0.000 0.690 78 N CB -2.594 35.957 38.487 0.106 0.000 0.991 78 N HN 0.467 nan 8.380 nan 0.000 0.552 79 Y N -2.908 117.391 120.300 -0.003 0.000 3.617 79 Y HA -0.300 4.249 4.550 -0.001 0.000 0.215 79 Y C 0.660 176.554 175.900 -0.009 0.000 1.178 79 Y CA 1.187 59.283 58.100 -0.005 0.000 1.517 79 Y CB -2.595 35.860 38.460 -0.009 0.000 1.457 79 Y HN 0.309 nan 8.280 nan 0.000 0.615 80 T N 3.343 117.948 114.554 0.084 0.000 2.758 80 T HA 0.159 4.508 4.350 -0.002 0.000 0.281 80 T C -1.152 173.567 174.700 0.031 0.000 0.963 80 T CA -0.735 61.394 62.100 0.049 0.000 1.201 80 T CB 0.531 69.413 68.868 0.024 0.000 0.906 80 T HN 0.206 nan 8.240 nan 0.000 0.528 81 P HA 0.371 nan 4.420 nan 0.000 0.278 81 P C -0.013 177.288 177.300 0.001 0.000 1.258 81 P CA -0.891 62.214 63.100 0.008 0.000 0.811 81 P CB 0.736 32.433 31.700 -0.004 0.000 1.063 82 I N 0.524 121.090 120.570 -0.006 0.000 2.648 82 I HA 0.054 4.223 4.170 -0.002 0.000 0.284 82 I C -0.087 176.039 176.117 0.015 0.000 1.153 82 I CA 0.762 62.067 61.300 0.009 0.000 1.426 82 I CB 0.092 38.099 38.000 0.011 0.000 1.381 82 I HN 0.198 nan 8.210 nan 0.000 0.571 83 T N 7.662 122.237 114.554 0.034 0.000 2.762 83 T HA 0.275 4.625 4.350 -0.002 0.000 0.303 83 T C 0.020 174.771 174.700 0.085 0.000 0.977 83 T CA -0.505 61.622 62.100 0.045 0.000 0.961 83 T CB -0.458 68.433 68.868 0.038 0.000 0.944 83 T HN 0.558 nan 8.240 nan 0.000 0.481 84 N N 2.360 121.127 118.700 0.113 0.000 2.294 84 N HA 0.060 4.800 4.740 -0.002 0.000 0.248 84 N C -0.445 175.183 175.510 0.197 0.000 1.242 84 N CA 0.154 53.334 53.050 0.216 0.000 0.848 84 N CB 0.553 39.202 38.487 0.270 0.000 1.084 84 N HN 0.279 nan 8.380 nan 0.000 0.457 85 V N 0.909 120.966 119.914 0.238 0.000 2.483 85 V HA 0.453 4.572 4.120 -0.002 0.000 0.297 85 V C 0.334 176.449 176.094 0.034 0.000 1.027 85 V CA -1.288 61.086 62.300 0.122 0.000 0.855 85 V CB 1.325 33.204 31.823 0.094 0.000 0.995 85 V HN 0.782 nan 8.190 nan 0.000 0.424 86 A N 7.712 130.532 122.820 -0.001 0.000 2.540 86 A HA 0.512 4.831 4.320 -0.002 0.000 0.239 86 A C -2.022 175.475 177.584 -0.146 0.000 1.061 86 A CA -0.572 51.404 52.037 -0.101 0.000 0.758 86 A CB -0.118 18.865 19.000 -0.028 0.000 0.991 86 A HN 0.637 nan 8.150 nan 0.000 0.502 87 P HA 0.222 nan 4.420 nan 0.000 0.292 87 P C -0.647 176.579 177.300 -0.124 0.000 1.287 87 P CA -0.409 62.574 63.100 -0.195 0.000 0.800 87 P CB 1.207 32.580 31.700 -0.545 0.000 0.945 88 E N 2.236 122.408 120.200 -0.047 0.000 2.289 88 E HA 0.294 4.643 4.350 -0.002 0.000 0.278 88 E C -0.868 175.696 176.600 -0.060 0.000 1.032 88 E CA -0.529 55.843 56.400 -0.047 0.000 0.854 88 E CB 1.054 30.739 29.700 -0.026 0.000 1.046 88 E HN 0.203 nan 8.360 nan 0.000 0.409 89 V N 3.491 123.365 119.914 -0.067 0.000 2.680 89 V HA 0.500 4.619 4.120 -0.002 0.000 0.309 89 V C -0.074 176.009 176.094 -0.019 0.000 1.052 89 V CA -0.512 61.749 62.300 -0.065 0.000 0.908 89 V CB 2.092 33.846 31.823 -0.115 0.000 1.001 89 V HN 0.908 nan 8.190 nan 0.000 0.431 90 T N 0.748 115.322 114.554 0.034 0.000 2.821 90 T HA 0.788 5.137 4.350 -0.002 0.000 0.306 90 T C -1.263 173.575 174.700 0.230 0.000 1.313 90 T CA -0.751 61.394 62.100 0.075 0.000 1.012 90 T CB 1.817 70.660 68.868 -0.041 0.000 1.298 90 T HN 0.360 nan 8.240 nan 0.000 0.502 91 V N 1.510 121.563 119.914 0.232 0.000 2.709 91 V HA 0.765 4.884 4.120 -0.002 0.000 0.308 91 V C -0.802 175.467 176.094 0.293 0.000 1.062 91 V CA -0.717 61.767 62.300 0.306 0.000 0.901 91 V CB 1.562 33.538 31.823 0.255 0.000 1.003 91 V HN 0.903 nan 8.190 nan 0.000 0.425 92 L N 2.528 123.954 121.223 0.339 0.000 2.479 92 L HA 0.655 4.994 4.340 -0.002 0.000 0.255 92 L C -0.193 176.721 176.870 0.074 0.000 1.026 92 L CA -0.588 54.398 54.840 0.244 0.000 0.842 92 L CB 2.940 45.225 42.059 0.376 0.000 1.444 92 L HN 0.752 nan 8.230 nan 0.000 0.409 93 S N -0.514 115.217 115.700 0.052 0.000 2.578 93 S HA 0.400 4.869 4.470 -0.002 0.000 0.283 93 S C 0.554 175.222 174.600 0.112 0.000 1.195 93 S CA -0.732 57.481 58.200 0.021 0.000 1.050 93 S CB 2.095 65.339 63.200 0.072 0.000 1.012 93 S HN 0.735 nan 8.310 nan 0.000 0.511 94 R N 1.500 122.056 120.500 0.093 0.000 2.096 94 R HA -0.013 4.326 4.340 -0.002 0.000 0.235 94 R C -0.026 176.327 176.300 0.088 0.000 1.127 94 R CA 1.411 57.573 56.100 0.103 0.000 0.968 94 R CB -0.108 30.230 30.300 0.064 0.000 0.861 94 R HN 0.774 nan 8.270 nan 0.000 0.440 95 S N -0.010 115.733 115.700 0.071 0.000 2.627 95 S HA 0.454 4.923 4.470 -0.002 0.000 0.283 95 S C -2.836 171.815 174.600 0.086 0.000 1.127 95 S CA -1.574 56.665 58.200 0.065 0.000 0.863 95 S CB 2.161 65.380 63.200 0.031 0.000 1.121 95 S HN 0.063 nan 8.310 nan 0.000 0.479 96 P HA 0.133 nan 4.420 nan 0.000 0.265 96 P C -0.271 177.104 177.300 0.126 0.000 1.193 96 P CA -0.164 63.002 63.100 0.110 0.000 0.765 96 P CB 0.267 32.017 31.700 0.083 0.000 0.823 97 V N 1.077 121.112 119.914 0.202 0.000 2.465 97 V HA 0.482 4.601 4.120 -0.002 0.000 0.279 97 V C -0.175 176.116 176.094 0.328 0.000 1.045 97 V CA -0.470 61.996 62.300 0.276 0.000 0.938 97 V CB 0.639 32.780 31.823 0.530 0.000 0.986 97 V HN 0.468 nan 8.190 nan 0.000 0.467 98 N N 4.318 123.155 118.700 0.229 0.000 2.295 98 N HA 0.464 5.203 4.740 -0.002 0.000 0.293 98 N C -0.899 174.656 175.510 0.074 0.000 1.040 98 N CA -0.713 52.460 53.050 0.206 0.000 0.840 98 N CB 2.500 41.050 38.487 0.106 0.000 1.468 98 N HN 0.670 nan 8.380 nan 0.000 0.478 99 L N 1.224 122.452 121.223 0.008 0.000 2.578 99 L HA -0.031 4.308 4.340 -0.002 0.000 0.279 99 L C 1.630 178.448 176.870 -0.087 0.000 1.227 99 L CA 0.837 55.582 54.840 -0.158 0.000 0.900 99 L CB -0.046 41.900 42.059 -0.189 0.000 1.144 99 L HN 0.991 nan 8.230 nan 0.000 0.496 100 G N 2.456 111.192 108.800 -0.107 0.000 2.184 100 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.264 100 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.264 100 G C 0.225 175.076 174.900 -0.081 0.000 0.975 100 G CA 0.299 45.352 45.100 -0.079 0.000 0.642 100 G HN 0.634 nan 8.290 nan 0.000 0.536 101 E N 1.766 121.911 120.200 -0.093 0.000 2.035 101 E HA 0.538 4.887 4.350 -0.002 0.000 0.271 101 E C -2.170 174.332 176.600 -0.164 0.000 0.953 101 E CA -2.201 54.144 56.400 -0.092 0.000 0.777 101 E CB 0.835 30.505 29.700 -0.051 0.000 1.104 101 E HN 0.212 nan 8.360 nan 0.000 0.408 102 P HA -0.070 nan 4.420 nan 0.000 0.263 102 P C -0.700 176.441 177.300 -0.265 0.000 1.168 102 P CA 0.359 63.323 63.100 -0.227 0.000 0.759 102 P CB 0.493 32.106 31.700 -0.145 0.000 0.782 103 N N 2.218 120.661 118.700 -0.429 0.000 3.278 103 N HA 0.544 5.283 4.740 -0.002 0.000 0.307 103 N C -1.486 173.890 175.510 -0.223 0.000 1.551 103 N CA -0.544 52.302 53.050 -0.340 0.000 0.794 103 N CB 1.448 39.695 38.487 -0.400 0.000 1.770 103 N HN 0.129 nan 8.380 nan 0.000 0.612 104 I N 1.641 122.196 120.570 -0.025 0.000 2.569 104 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 104 I C -0.607 175.543 176.117 0.055 0.000 1.088 104 I CA -0.589 60.749 61.300 0.063 0.000 1.047 104 I CB 2.515 40.517 38.000 0.003 0.000 1.237 104 I HN 0.289 nan 8.210 nan 0.000 0.421 105 L N 6.578 127.687 121.223 -0.190 0.000 2.292 105 L HA 0.547 4.886 4.340 -0.002 0.000 0.284 105 L C -0.462 176.269 176.870 -0.231 0.000 1.065 105 L CA -0.501 54.052 54.840 -0.477 0.000 0.806 105 L CB 1.331 42.709 42.059 -1.136 0.000 1.175 105 L HN 0.422 nan 8.230 nan 0.000 0.431 106 I N 2.434 122.974 120.570 -0.050 0.000 2.493 106 I HA 0.298 4.467 4.170 -0.002 0.000 0.298 106 I C -0.509 175.646 176.117 0.062 0.000 0.998 106 I CA -0.524 60.735 61.300 -0.068 0.000 1.137 106 I CB 2.134 39.970 38.000 -0.274 0.000 1.310 106 I HN 0.521 nan 8.210 nan 0.000 0.445 107 c N 6.896 125.468 118.600 -0.047 0.000 2.356 107 c HA 0.550 5.119 4.570 -0.002 0.000 0.324 107 c C -0.630 173.332 174.090 -0.213 0.000 1.167 107 c CA -0.663 55.635 56.329 -0.052 0.000 1.420 107 c CB -0.692 41.597 42.510 -0.368 0.000 2.036 107 c HN 0.533 nan 8.230 nan 0.000 0.435 108 F N 6.683 126.544 119.950 -0.147 0.000 2.404 108 F HA 0.510 5.036 4.527 -0.002 0.000 0.358 108 F C 0.470 176.122 175.800 -0.246 0.000 1.120 108 F CA -0.924 56.911 58.000 -0.275 0.000 1.144 108 F CB 0.397 39.266 39.000 -0.218 0.000 1.133 108 F HN 0.341 nan 8.300 nan 0.000 0.495 109 I N 3.372 123.870 120.570 -0.121 0.000 2.306 109 I HA 0.275 4.444 4.170 -0.002 0.000 0.288 109 I C -0.648 175.531 176.117 0.103 0.000 1.036 109 I CA -0.234 61.004 61.300 -0.104 0.000 1.221 109 I CB 0.919 38.778 38.000 -0.235 0.000 1.385 109 I HN 0.477 nan 8.210 nan 0.000 0.472 110 D N 5.505 125.978 120.400 0.121 0.000 2.575 110 D HA 0.407 5.046 4.640 -0.002 0.000 0.236 110 D C -0.673 175.750 176.300 0.205 0.000 1.075 110 D CA -0.626 53.478 54.000 0.174 0.000 0.860 110 D CB 1.251 42.074 40.800 0.038 0.000 1.475 110 D HN 0.360 nan 8.370 nan 0.000 0.474 111 K N 1.392 121.871 120.400 0.133 0.000 3.181 111 K HA -0.161 4.158 4.320 -0.002 0.000 0.269 111 K C -0.857 175.811 176.600 0.113 0.000 1.097 111 K CA 0.776 57.090 56.287 0.044 0.000 0.783 111 K CB -1.940 30.569 32.500 0.014 0.000 1.267 111 K HN 0.433 nan 8.250 nan 0.000 0.484 112 F N -2.693 117.248 119.950 -0.014 0.000 2.679 112 F HA 0.857 5.383 4.527 -0.002 0.000 0.341 112 F C -0.050 175.823 175.800 0.122 0.000 1.095 112 F CA -1.109 56.860 58.000 -0.052 0.000 1.004 112 F CB 2.207 41.065 39.000 -0.237 0.000 1.388 112 F HN -0.117 nan 8.300 nan 0.000 0.505 113 S N 0.925 116.817 115.700 0.320 0.000 2.608 113 S HA 0.463 4.932 4.470 -0.002 0.000 0.285 113 S C -3.229 171.627 174.600 0.428 0.000 1.108 113 S CA -0.968 57.399 58.200 0.278 0.000 0.858 113 S CB 1.702 65.019 63.200 0.196 0.000 1.077 113 S HN 0.665 nan 8.310 nan 0.000 0.450 114 P HA 0.326 nan 4.420 nan 0.000 0.274 114 P C -2.695 174.383 177.300 -0.370 0.000 1.256 114 P CA -1.402 61.661 63.100 -0.062 0.000 0.795 114 P CB -0.280 31.413 31.700 -0.012 0.000 1.038 115 P HA 0.083 nan 4.420 nan 0.000 0.231 115 P C -0.754 175.444 177.300 -1.837 0.000 1.756 115 P CA 0.262 62.141 63.100 -2.036 0.000 0.990 115 P CB -0.379 29.578 31.700 -2.905 0.000 1.973 116 V N 1.411 120.784 119.914 -0.902 0.000 2.711 116 V HA 0.531 4.650 4.120 -0.002 0.000 0.304 116 V C -0.218 175.783 176.094 -0.155 0.000 1.097 116 V CA -0.817 61.251 62.300 -0.387 0.000 0.906 116 V CB 2.562 34.178 31.823 -0.346 0.000 1.015 116 V HN 0.133 nan 8.190 nan 0.000 0.427 117 V N 3.739 123.722 119.914 0.115 0.000 3.264 117 V HA 0.582 4.701 4.120 -0.002 0.000 0.294 117 V C -1.635 174.392 176.094 -0.112 0.000 1.429 117 V CA -0.512 61.749 62.300 -0.065 0.000 1.053 117 V CB 2.941 34.776 31.823 0.020 0.000 1.128 117 V HN 0.982 nan 8.190 nan 0.000 0.452 118 N N 1.810 120.383 118.700 -0.211 0.000 2.448 118 N HA 0.695 5.434 4.740 -0.002 0.000 0.279 118 N C -1.408 173.947 175.510 -0.258 0.000 1.025 118 N CA -0.386 52.548 53.050 -0.193 0.000 0.898 118 N CB 2.105 40.482 38.487 -0.185 0.000 1.303 118 N HN 0.455 nan 8.380 nan 0.000 0.495 119 V N 1.339 121.073 119.914 -0.300 0.000 2.715 119 V HA 0.644 4.763 4.120 -0.002 0.000 0.310 119 V C 0.067 175.944 176.094 -0.362 0.000 1.054 119 V CA -0.393 61.613 62.300 -0.491 0.000 0.928 119 V CB 2.010 33.214 31.823 -1.032 0.000 1.007 119 V HN 0.571 nan 8.190 nan 0.000 0.437 120 T N 1.824 116.133 114.554 -0.407 0.000 3.041 120 T HA 0.405 4.754 4.350 -0.002 0.000 0.321 120 T C -1.434 173.104 174.700 -0.271 0.000 1.184 120 T CA -0.428 61.535 62.100 -0.228 0.000 1.050 120 T CB 1.252 70.053 68.868 -0.112 0.000 1.159 120 T HN 0.612 nan 8.240 nan 0.000 0.469 121 W N 2.644 123.929 121.300 -0.024 0.000 2.438 121 W HA 0.729 5.388 4.660 -0.002 0.000 0.324 121 W C -0.601 175.926 176.519 0.012 0.000 1.119 121 W CA -0.826 56.515 57.345 -0.007 0.000 1.221 121 W CB 1.008 30.470 29.460 0.004 0.000 1.253 121 W HN 0.294 nan 8.180 nan 0.000 0.555 122 L N 3.784 125.213 121.223 0.343 0.000 2.381 122 L HA 0.516 4.855 4.340 -0.002 0.000 0.274 122 L C -0.208 176.727 176.870 0.110 0.000 0.988 122 L CA -1.093 53.849 54.840 0.169 0.000 0.824 122 L CB 1.945 44.065 42.059 0.101 0.000 1.263 122 L HN 0.354 nan 8.230 nan 0.000 0.410 123 R N 4.356 124.831 120.500 -0.041 0.000 2.275 123 R HA 0.304 4.643 4.340 -0.002 0.000 0.326 123 R C -0.452 175.516 176.300 -0.553 0.000 0.973 123 R CA -0.326 55.568 56.100 -0.342 0.000 0.854 123 R CB 0.416 30.652 30.300 -0.106 0.000 1.156 123 R HN 0.746 nan 8.270 nan 0.000 0.487 124 N N 3.367 121.390 118.700 -1.129 0.000 2.758 124 N HA -0.205 4.534 4.740 -0.002 0.000 0.248 124 N C 0.609 175.801 175.510 -0.530 0.000 1.076 124 N CA 1.472 53.656 53.050 -1.444 0.000 0.696 124 N CB -1.270 36.783 38.487 -0.723 0.000 0.979 124 N HN 1.068 nan 8.380 nan 0.000 0.550 125 G N -0.998 107.620 108.800 -0.304 0.000 2.317 125 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.227 125 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.227 125 G C 0.076 174.963 174.900 -0.021 0.000 1.042 125 G CA 0.374 45.465 45.100 -0.015 0.000 0.623 125 G HN 0.526 nan 8.290 nan 0.000 0.509 126 R N 1.534 121.995 120.500 -0.064 0.000 2.357 126 R HA 0.461 4.800 4.340 -0.002 0.000 0.296 126 R C -2.693 173.610 176.300 0.005 0.000 1.052 126 R CA -1.723 54.364 56.100 -0.022 0.000 0.988 126 R CB 0.791 31.075 30.300 -0.027 0.000 1.025 126 R HN 0.150 nan 8.270 nan 0.000 0.469 127 P HA -0.007 nan 4.420 nan 0.000 0.268 127 P C -0.608 176.739 177.300 0.077 0.000 1.204 127 P CA -0.030 63.106 63.100 0.061 0.000 0.768 127 P CB 0.641 32.368 31.700 0.046 0.000 0.842 128 V N 3.780 123.772 119.914 0.130 0.000 2.481 128 V HA 0.210 4.329 4.120 -0.002 0.000 0.286 128 V C 1.059 177.227 176.094 0.122 0.000 1.042 128 V CA 0.377 62.751 62.300 0.122 0.000 0.928 128 V CB 1.302 33.212 31.823 0.145 0.000 0.986 128 V HN 0.588 nan 8.190 nan 0.000 0.462 129 T N 2.341 116.945 114.554 0.084 0.000 2.955 129 T HA 0.198 4.547 4.350 -0.002 0.000 0.251 129 T C 0.332 175.070 174.700 0.063 0.000 1.002 129 T CA 0.051 62.197 62.100 0.078 0.000 0.970 129 T CB 0.360 69.262 68.868 0.057 0.000 1.091 129 T HN 0.573 nan 8.240 nan 0.000 0.495 130 E N 0.474 120.702 120.200 0.046 0.000 2.212 130 E HA 0.582 4.931 4.350 -0.002 0.000 0.270 130 E C 0.476 177.085 176.600 0.016 0.000 0.956 130 E CA 0.098 56.516 56.400 0.030 0.000 0.825 130 E CB 1.257 30.971 29.700 0.022 0.000 1.167 130 E HN 0.228 nan 8.360 nan 0.000 0.400 131 G N 0.684 109.488 108.800 0.006 0.000 2.298 131 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.287 131 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.287 131 G C -0.321 174.560 174.900 -0.031 0.000 1.075 131 G CA 0.357 45.446 45.100 -0.018 0.000 0.960 131 G HN 0.825 nan 8.290 nan 0.000 0.502 132 V N -3.006 116.918 119.914 0.017 0.000 3.012 132 V HA 0.997 5.116 4.120 -0.002 0.000 0.307 132 V C -0.071 176.081 176.094 0.097 0.000 1.166 132 V CA 0.178 62.518 62.300 0.066 0.000 0.974 132 V CB 1.772 33.691 31.823 0.161 0.000 1.040 132 V HN 1.863 nan 8.190 nan 0.000 0.428 133 S N 1.948 117.732 115.700 0.140 0.000 2.840 133 S HA 0.954 5.423 4.470 -0.002 0.000 0.307 133 S C -0.833 173.794 174.600 0.046 0.000 1.180 133 S CA 0.040 58.298 58.200 0.097 0.000 0.846 133 S CB 2.509 65.759 63.200 0.084 0.000 1.233 133 S HN 1.765 nan 8.310 nan 0.000 0.548 134 E N -0.794 119.396 120.200 -0.017 0.000 2.357 134 E HA 0.534 4.883 4.350 -0.002 0.000 0.264 134 E C -1.712 174.864 176.600 -0.040 0.000 1.164 134 E CA -1.013 55.254 56.400 -0.221 0.000 0.893 134 E CB 0.816 30.042 29.700 -0.791 0.000 1.619 134 E HN 0.888 nan 8.360 nan 0.000 0.464 135 T N -1.255 113.253 114.554 -0.077 0.000 2.900 135 T HA 0.580 4.929 4.350 -0.002 0.000 0.295 135 T C 0.686 175.315 174.700 -0.118 0.000 1.044 135 T CA -0.330 61.768 62.100 -0.004 0.000 0.995 135 T CB 1.328 70.283 68.868 0.146 0.000 1.072 135 T HN 0.806 nan 8.240 nan 0.000 0.473 136 V N -0.677 119.135 119.914 -0.169 0.000 3.843 136 V HA 0.439 4.558 4.120 -0.002 0.000 0.289 136 V C 0.104 176.139 176.094 -0.098 0.000 1.065 136 V CA -0.710 61.471 62.300 -0.197 0.000 1.079 136 V CB -0.562 31.102 31.823 -0.267 0.000 1.192 136 V HN 0.717 nan 8.190 nan 0.000 0.464 137 F N 1.590 121.658 119.950 0.196 0.000 2.466 137 F HA 0.488 5.014 4.527 -0.002 0.000 0.363 137 F C 0.437 176.442 175.800 0.342 0.000 1.109 137 F CA -0.004 58.150 58.000 0.257 0.000 1.161 137 F CB -0.223 38.842 39.000 0.110 0.000 1.117 137 F HN 0.276 nan 8.300 nan 0.000 0.539 138 L N 6.733 128.202 121.223 0.411 0.000 2.350 138 L HA 0.401 4.740 4.340 -0.002 0.000 0.275 138 L C -1.940 175.054 176.870 0.206 0.000 1.099 138 L CA -2.023 52.999 54.840 0.304 0.000 0.808 138 L CB 0.570 42.798 42.059 0.282 0.000 1.149 138 L HN 0.358 nan 8.230 nan 0.000 0.442 139 P HA 0.241 nan 4.420 nan 0.000 0.276 139 P C -1.195 176.004 177.300 -0.168 0.000 1.261 139 P CA -0.613 62.381 63.100 -0.176 0.000 0.800 139 P CB 1.406 33.046 31.700 -0.100 0.000 1.066 140 R N 0.295 120.633 120.500 -0.270 0.000 2.698 140 R HA 0.192 4.531 4.340 -0.002 0.000 0.275 140 R C 0.761 176.919 176.300 -0.236 0.000 1.001 140 R CA -0.552 55.426 56.100 -0.204 0.000 0.896 140 R CB 1.194 31.363 30.300 -0.218 0.000 1.218 140 R HN 0.266 nan 8.270 nan 0.000 0.462 141 D N 1.571 121.850 120.400 -0.202 0.000 2.239 141 D HA -0.196 4.443 4.640 -0.002 0.000 0.202 141 D C 0.644 176.650 176.300 -0.491 0.000 0.993 141 D CA 1.762 55.611 54.000 -0.252 0.000 0.874 141 D CB 0.123 40.815 40.800 -0.180 0.000 0.922 141 D HN 0.614 nan 8.370 nan 0.000 0.464 142 D N -1.254 118.874 120.400 -0.453 0.000 2.328 142 D HA -0.111 4.528 4.640 -0.002 0.000 0.226 142 D C 0.266 176.206 176.300 -0.600 0.000 1.066 142 D CA 0.111 53.780 54.000 -0.552 0.000 0.861 142 D CB -0.274 40.361 40.800 -0.275 0.000 0.912 142 D HN 0.153 nan 8.370 nan 0.000 0.521 143 H N -1.915 117.019 119.070 -0.227 0.000 3.257 143 H HA -0.138 4.417 4.556 -0.002 0.000 0.222 143 H C -0.029 175.026 175.328 -0.454 0.000 1.143 143 H CA 0.591 56.457 56.048 -0.303 0.000 1.152 143 H CB -2.147 27.506 29.762 -0.183 0.000 1.188 143 H HN 0.315 nan 8.280 nan 0.000 0.315 144 L N -0.710 120.276 121.223 -0.396 0.000 2.635 144 L HA 0.610 4.949 4.340 -0.002 0.000 0.250 144 L C 0.547 176.923 176.870 -0.824 0.000 1.117 144 L CA -0.824 53.759 54.840 -0.429 0.000 0.834 144 L CB 0.522 42.450 42.059 -0.218 0.000 1.544 144 L HN -0.151 nan 8.230 nan 0.000 0.511 145 F N -0.740 118.885 119.950 -0.542 0.000 2.579 145 F HA 0.631 5.157 4.527 -0.002 0.000 0.324 145 F C -0.062 175.396 175.800 -0.570 0.000 1.058 145 F CA -0.673 56.967 58.000 -0.601 0.000 0.944 145 F CB 1.683 40.222 39.000 -0.767 0.000 1.245 145 F HN 0.181 nan 8.300 nan 0.000 0.477 146 R N 1.730 122.226 120.500 -0.006 0.000 2.670 146 R HA 0.679 5.018 4.340 -0.002 0.000 0.289 146 R C -1.624 174.819 176.300 0.238 0.000 0.965 146 R CA -0.852 55.312 56.100 0.106 0.000 0.899 146 R CB 1.747 32.089 30.300 0.071 0.000 1.173 146 R HN 0.681 nan 8.270 nan 0.000 0.456 147 K N 3.181 123.693 120.400 0.187 0.000 2.464 147 K HA 0.445 4.764 4.320 -0.002 0.000 0.253 147 K C -1.891 174.628 176.600 -0.135 0.000 0.933 147 K CA -0.406 55.961 56.287 0.133 0.000 0.801 147 K CB 1.098 33.726 32.500 0.212 0.000 1.271 147 K HN 0.316 nan 8.250 nan 0.000 0.430 148 F N 1.689 121.625 119.950 -0.024 0.000 2.546 148 F HA 0.495 5.021 4.527 -0.001 0.000 0.320 148 F C -0.222 175.404 175.800 -0.289 0.000 1.076 148 F CA -0.492 57.369 58.000 -0.232 0.000 0.928 148 F CB 1.986 40.805 39.000 -0.302 0.000 1.189 148 F HN 0.532 nan 8.300 nan 0.000 0.465 149 H N 0.241 119.066 119.070 -0.408 0.000 2.851 149 H HA 0.588 5.143 4.556 -0.001 0.000 0.372 149 H C -1.660 173.474 175.328 -0.323 0.000 1.158 149 H CA -1.039 54.877 56.048 -0.219 0.000 1.159 149 H CB 1.783 31.469 29.762 -0.126 0.000 1.757 149 H HN 0.442 nan 8.280 nan 0.000 0.546 150 Y N 1.544 122.069 120.300 0.374 0.000 2.406 150 Y HA 0.426 4.975 4.550 -0.001 0.000 0.340 150 Y C -1.108 174.702 175.900 -0.149 0.000 0.975 150 Y CA -0.963 57.206 58.100 0.116 0.000 1.056 150 Y CB 1.741 40.193 38.460 -0.014 0.000 1.210 150 Y HN 0.386 nan 8.280 nan 0.000 0.448 151 L N 2.196 123.115 121.223 -0.508 0.000 2.346 151 L HA 0.794 5.133 4.340 -0.002 0.000 0.274 151 L C -0.600 176.026 176.870 -0.407 0.000 1.007 151 L CA -0.112 54.225 54.840 -0.837 0.000 0.818 151 L CB 2.217 43.162 42.059 -1.856 0.000 1.284 151 L HN 0.638 nan 8.230 nan 0.000 0.424 152 T N 5.439 119.855 114.554 -0.229 0.000 2.779 152 T HA 0.694 5.043 4.350 -0.002 0.000 0.280 152 T C -0.837 173.880 174.700 0.029 0.000 0.987 152 T CA -0.050 62.009 62.100 -0.069 0.000 0.966 152 T CB 0.534 69.361 68.868 -0.069 0.000 0.933 152 T HN 0.466 nan 8.240 nan 0.000 0.442 153 F N 1.913 121.702 119.950 -0.268 0.000 2.726 153 F HA 0.868 5.394 4.527 -0.002 0.000 0.324 153 F C -1.931 173.805 175.800 -0.107 0.000 1.140 153 F CA -2.251 55.628 58.000 -0.201 0.000 0.964 153 F CB 0.892 39.684 39.000 -0.347 0.000 1.399 153 F HN 0.300 nan 8.300 nan 0.000 0.491 154 L N 3.009 124.145 121.223 -0.145 0.000 2.433 154 L HA 0.626 4.965 4.340 -0.002 0.000 0.256 154 L C -2.663 174.133 176.870 -0.123 0.000 1.063 154 L CA -2.143 52.564 54.840 -0.221 0.000 0.922 154 L CB 0.338 42.350 42.059 -0.078 0.000 1.238 154 L HN 0.393 nan 8.230 nan 0.000 0.466 155 P HA -0.045 nan 4.420 nan 0.000 0.263 155 P C -0.745 176.500 177.300 -0.090 0.000 1.145 155 P CA 0.778 63.869 63.100 -0.015 0.000 0.755 155 P CB 0.390 32.032 31.700 -0.096 0.000 0.746 156 S N 0.763 116.450 115.700 -0.022 0.000 2.556 156 S HA 0.429 4.898 4.470 -0.002 0.000 0.271 156 S C 1.192 175.742 174.600 -0.082 0.000 1.135 156 S CA 0.068 58.220 58.200 -0.080 0.000 0.858 156 S CB 0.869 64.091 63.200 0.035 0.000 1.114 156 S HN 0.514 nan 8.310 nan 0.000 0.468 157 T N 0.204 114.706 114.554 -0.088 0.000 2.857 157 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 157 T C 0.888 175.634 174.700 0.077 0.000 1.048 157 T CA 1.533 63.636 62.100 0.005 0.000 1.139 157 T CB -0.534 68.345 68.868 0.018 0.000 0.874 157 T HN 0.627 nan 8.240 nan 0.000 0.455 158 D N 1.706 122.148 120.400 0.070 0.000 2.123 158 D HA -0.001 4.638 4.640 -0.002 0.000 0.200 158 D C 0.560 176.962 176.300 0.171 0.000 0.976 158 D CA 0.576 54.640 54.000 0.105 0.000 0.831 158 D CB -0.490 40.355 40.800 0.075 0.000 0.974 158 D HN 0.455 nan 8.370 nan 0.000 0.469 159 D N 0.439 120.905 120.400 0.110 0.000 2.419 159 D HA 0.188 4.827 4.640 -0.002 0.000 0.236 159 D C 0.081 176.431 176.300 0.083 0.000 1.165 159 D CA 0.558 54.559 54.000 0.002 0.000 0.882 159 D CB 0.729 41.538 40.800 0.015 0.000 1.201 159 D HN 0.081 nan 8.370 nan 0.000 0.443 160 F N -0.663 119.041 119.950 -0.410 0.000 2.654 160 F HA 0.561 5.087 4.527 -0.002 0.000 0.308 160 F C -1.742 173.668 175.800 -0.650 0.000 1.108 160 F CA -1.134 56.681 58.000 -0.308 0.000 0.957 160 F CB 0.911 39.864 39.000 -0.077 0.000 1.309 160 F HN 0.137 nan 8.300 nan 0.000 0.446 161 Y N -0.487 119.862 120.300 0.082 0.000 2.665 161 Y HA 0.710 5.259 4.550 -0.001 0.000 0.336 161 Y C -1.011 174.915 175.900 0.044 0.000 1.085 161 Y CA -1.150 56.961 58.100 0.019 0.000 1.096 161 Y CB 1.867 40.347 38.460 0.033 0.000 1.301 161 Y HN 0.569 nan 8.280 nan 0.000 0.493 162 D N 0.016 120.617 120.400 0.335 0.000 2.927 162 D HA 0.202 4.841 4.640 -0.002 0.000 0.219 162 D C -1.743 174.669 176.300 0.187 0.000 1.248 162 D CA -0.308 53.850 54.000 0.262 0.000 0.861 162 D CB 2.648 43.595 40.800 0.245 0.000 1.677 162 D HN 0.586 nan 8.370 nan 0.000 0.511 163 c N 2.574 121.164 118.600 -0.017 0.000 2.258 163 c HA 0.347 4.916 4.570 -0.002 0.000 0.321 163 c C 0.224 174.139 174.090 -0.292 0.000 1.168 163 c CA -0.416 55.651 56.329 -0.437 0.000 1.531 163 c CB -0.601 41.459 42.510 -0.751 0.000 2.095 163 c HN 0.528 nan 8.230 nan 0.000 0.449 164 E N 3.956 123.998 120.200 -0.262 0.000 2.194 164 E HA 0.523 4.872 4.350 -0.002 0.000 0.284 164 E C -0.943 175.496 176.600 -0.268 0.000 1.035 164 E CA -0.164 56.124 56.400 -0.188 0.000 0.836 164 E CB 0.974 30.604 29.700 -0.117 0.000 1.070 164 E HN 0.659 nan 8.360 nan 0.000 0.401 165 V N 4.466 124.238 119.914 -0.236 0.000 2.540 165 V HA 0.313 4.432 4.120 -0.002 0.000 0.302 165 V C -0.334 175.640 176.094 -0.201 0.000 1.035 165 V CA -0.901 61.236 62.300 -0.272 0.000 0.873 165 V CB 1.886 33.522 31.823 -0.311 0.000 0.992 165 V HN 0.687 nan 8.190 nan 0.000 0.428 166 D N 1.907 122.183 120.400 -0.206 0.000 2.340 166 D HA 0.558 5.197 4.640 -0.002 0.000 0.240 166 D C -1.248 174.945 176.300 -0.177 0.000 1.001 166 D CA -0.104 53.797 54.000 -0.166 0.000 0.888 166 D CB 1.764 42.463 40.800 -0.168 0.000 1.310 166 D HN 0.725 nan 8.370 nan 0.000 0.474 167 H N 2.787 121.690 119.070 -0.278 0.000 3.153 167 H HA -0.007 4.548 4.556 -0.002 0.000 0.323 167 H C 0.256 175.489 175.328 -0.159 0.000 1.096 167 H CA -0.437 55.416 56.048 -0.326 0.000 1.385 167 H CB 0.379 29.976 29.762 -0.276 0.000 2.027 167 H HN 0.444 nan 8.280 nan 0.000 0.499 168 W N 2.978 124.069 121.300 -0.347 0.000 2.296 168 W HA -0.126 4.532 4.660 -0.002 0.000 0.296 168 W C 1.855 178.420 176.519 0.077 0.000 1.220 168 W CA 1.885 59.145 57.345 -0.141 0.000 1.223 168 W CB -1.143 28.183 29.460 -0.223 0.000 1.139 168 W HN 0.769 nan 8.180 nan 0.000 0.534 169 G N -0.153 109.006 108.800 0.598 0.000 2.990 169 G HA2 0.239 4.198 3.960 -0.002 0.000 0.206 169 G HA3 0.239 4.198 3.960 -0.002 0.000 0.206 169 G C 0.273 175.292 174.900 0.198 0.000 1.169 169 G CA -0.060 45.267 45.100 0.378 0.000 0.819 169 G HN 0.026 nan 8.290 nan 0.000 0.517 170 L N -1.315 120.012 121.223 0.172 0.000 2.333 170 L HA 0.429 4.768 4.340 -0.002 0.000 0.263 170 L C 0.773 177.686 176.870 0.071 0.000 1.014 170 L CA -0.948 53.941 54.840 0.083 0.000 0.820 170 L CB 1.971 44.055 42.059 0.042 0.000 1.352 170 L HN 0.019 nan 8.230 nan 0.000 0.421 171 E N 0.174 120.400 120.200 0.044 0.000 2.042 171 E HA 0.022 4.371 4.350 -0.002 0.000 0.189 171 E C -0.266 176.351 176.600 0.028 0.000 0.974 171 E CA 0.722 57.145 56.400 0.038 0.000 0.806 171 E CB 0.389 30.104 29.700 0.025 0.000 0.769 171 E HN 0.423 nan 8.360 nan 0.000 0.451 172 E N 0.741 120.949 120.200 0.015 0.000 2.256 172 E HA 0.351 4.700 4.350 -0.002 0.000 0.267 172 E C -2.478 174.116 176.600 -0.010 0.000 0.892 172 E CA -2.710 53.693 56.400 0.004 0.000 0.775 172 E CB 1.191 30.892 29.700 0.001 0.000 1.207 172 E HN -0.121 nan 8.360 nan 0.000 0.420 173 P HA -0.113 nan 4.420 nan 0.000 0.269 173 P C -0.455 176.816 177.300 -0.048 0.000 1.185 173 P CA -0.051 63.019 63.100 -0.049 0.000 0.769 173 P CB 0.370 32.038 31.700 -0.053 0.000 0.809 174 L N 3.255 124.435 121.223 -0.073 0.000 2.312 174 L HA 0.395 4.734 4.340 -0.002 0.000 0.281 174 L C 0.403 177.234 176.870 -0.065 0.000 1.070 174 L CA 0.012 54.812 54.840 -0.067 0.000 0.805 174 L CB 0.459 42.463 42.059 -0.092 0.000 1.174 174 L HN 0.261 nan 8.230 nan 0.000 0.434 175 R N 4.443 124.926 120.500 -0.028 0.000 2.407 175 R HA 0.324 4.663 4.340 -0.002 0.000 0.298 175 R C -1.035 175.296 176.300 0.051 0.000 1.166 175 R CA -0.704 55.398 56.100 0.003 0.000 1.006 175 R CB 0.570 30.888 30.300 0.029 0.000 1.145 175 R HN 0.430 nan 8.270 nan 0.000 0.538 176 K N 2.328 122.756 120.400 0.047 0.000 2.172 176 K HA 0.176 4.495 4.320 -0.002 0.000 0.276 176 K C -0.528 176.207 176.600 0.224 0.000 1.013 176 K CA -0.556 55.799 56.287 0.114 0.000 0.913 176 K CB 1.312 33.857 32.500 0.075 0.000 1.055 176 K HN 0.526 nan 8.250 nan 0.000 0.461 177 H N 0.261 119.428 119.070 0.160 0.000 2.544 177 H HA 0.534 5.089 4.556 -0.002 0.000 0.342 177 H C -1.357 174.184 175.328 0.356 0.000 1.185 177 H CA -0.186 56.004 56.048 0.237 0.000 1.264 177 H CB 1.089 30.945 29.762 0.156 0.000 1.607 177 H HN 0.631 nan 8.280 nan 0.000 0.550 178 W N 2.641 123.834 121.300 -0.179 0.000 3.818 178 W HA 0.311 4.970 4.660 -0.001 0.000 0.283 178 W C -1.977 174.551 176.519 0.014 0.000 1.265 178 W CA -0.434 56.916 57.345 0.008 0.000 1.226 178 W CB 0.983 30.485 29.460 0.071 0.000 1.281 178 W HN 0.757 nan 8.180 nan 0.000 0.539 179 E N 4.782 124.406 120.200 -0.960 0.000 2.380 179 E HA 0.276 4.625 4.350 -0.002 0.000 0.281 179 E C -1.346 174.662 176.600 -0.987 0.000 0.999 179 E CA -1.193 54.733 56.400 -0.791 0.000 0.800 179 E CB 1.212 30.839 29.700 -0.123 0.000 1.228 179 E HN 0.278 nan 8.360 nan 0.000 0.436 180 F N 3.319 122.820 119.950 -0.749 0.000 2.224 180 F HA -0.126 4.400 4.527 -0.002 0.000 0.374 180 F C 0.204 175.872 175.800 -0.220 0.000 1.019 180 F CA 1.806 59.608 58.000 -0.331 0.000 0.917 180 F CB -1.095 37.888 39.000 -0.028 0.000 0.799 180 F HN 0.698 nan 8.300 nan 0.000 0.506 181 E N 0.000 119.883 120.200 -0.528 0.000 2.725 181 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 181 E CA 0.000 56.162 56.400 -0.397 0.000 0.976 181 E CB 0.000 29.421 29.700 -0.464 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440