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 1t5x_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFDA 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 0.000 176.291 176.600 -0.515 0.000 1.382 4 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 4 E CB 0.000 29.512 29.700 -0.313 0.000 0.812 5 H N 0.511 119.543 119.070 -0.063 0.000 2.851 5 H HA 0.660 5.216 4.556 0.000 0.000 0.372 5 H C -1.233 174.009 175.328 -0.143 0.000 1.158 5 H CA -0.688 55.274 56.048 -0.144 0.000 1.159 5 H CB 2.431 32.174 29.762 -0.033 0.000 1.757 5 H HN -0.032 nan 8.280 nan 0.000 0.546 6 V N 4.198 124.044 119.914 -0.115 0.000 2.577 6 V HA 0.390 4.510 4.120 0.000 0.000 0.303 6 V C 0.002 176.034 176.094 -0.102 0.000 1.042 6 V CA -0.601 61.645 62.300 -0.090 0.000 0.872 6 V CB 2.253 34.016 31.823 -0.100 0.000 0.998 6 V HN 0.539 nan 8.190 nan 0.000 0.423 7 I N 5.619 126.190 120.570 0.002 0.000 2.389 7 I HA 0.551 4.722 4.170 0.000 0.000 0.288 7 I C -0.848 175.225 176.117 -0.074 0.000 0.999 7 I CA -0.402 60.930 61.300 0.054 0.000 1.129 7 I CB 1.829 39.938 38.000 0.183 0.000 1.288 7 I HN 0.450 nan 8.210 nan 0.000 0.444 8 I N 5.787 126.261 120.570 -0.161 0.000 2.436 8 I HA 0.294 4.464 4.170 0.000 0.000 0.289 8 I C -0.276 175.491 176.117 -0.584 0.000 1.010 8 I CA -0.618 60.512 61.300 -0.283 0.000 1.098 8 I CB 1.985 39.876 38.000 -0.182 0.000 1.266 8 I HN 0.568 nan 8.210 nan 0.000 0.434 9 Q N 5.641 124.994 119.800 -0.746 0.000 2.360 9 Q HA 0.664 5.005 4.340 0.000 0.000 0.254 9 Q C -1.130 174.505 176.000 -0.609 0.000 0.975 9 Q CA -0.553 54.585 55.803 -1.108 0.000 0.912 9 Q CB 1.372 29.489 28.738 -1.034 0.000 1.212 9 Q HN 0.817 nan 8.270 nan 0.000 0.452 10 A N 4.807 127.307 122.820 -0.533 0.000 2.331 10 A HA 0.650 4.971 4.320 0.000 0.000 0.320 10 A C -1.119 176.307 177.584 -0.263 0.000 1.138 10 A CA -0.629 51.243 52.037 -0.274 0.000 0.790 10 A CB 0.989 19.925 19.000 -0.106 0.000 1.206 10 A HN 0.870 nan 8.150 nan 0.000 0.470 11 E N 0.765 120.900 120.200 -0.109 0.000 2.408 11 E HA 0.803 5.154 4.350 0.000 0.000 0.275 11 E C -1.217 175.483 176.600 0.166 0.000 0.935 11 E CA -0.736 55.639 56.400 -0.042 0.000 0.775 11 E CB 2.128 31.814 29.700 -0.025 0.000 1.277 11 E HN 0.905 nan 8.360 nan 0.000 0.455 12 F N -1.080 118.946 119.950 0.126 0.000 2.741 12 F HA 0.682 5.209 4.527 0.000 0.000 0.311 12 F C -2.253 173.648 175.800 0.169 0.000 1.149 12 F CA -1.199 56.881 58.000 0.133 0.000 0.930 12 F CB 1.239 40.313 39.000 0.124 0.000 1.312 12 F HN 0.548 nan 8.300 nan 0.000 0.450 13 Y N 2.217 122.774 120.300 0.430 0.000 2.433 13 Y HA 0.726 5.276 4.550 0.001 0.000 0.337 13 Y C -2.094 173.971 175.900 0.275 0.000 1.026 13 Y CA -1.198 57.075 58.100 0.288 0.000 1.037 13 Y CB 2.007 40.552 38.460 0.142 0.000 1.245 13 Y HN 0.943 nan 8.280 nan 0.000 0.443 14 L N 6.354 127.489 121.223 -0.147 0.000 2.356 14 L HA 0.601 4.941 4.340 0.000 0.000 0.277 14 L C -1.611 175.223 176.870 -0.060 0.000 0.996 14 L CA -0.316 54.498 54.840 -0.043 0.000 0.822 14 L CB 1.247 43.258 42.059 -0.080 0.000 1.256 14 L HN 0.666 nan 8.230 nan 0.000 0.413 15 N N 4.940 123.694 118.700 0.090 0.000 2.417 15 N HA 0.596 5.336 4.740 0.000 0.000 0.300 15 N C -2.075 173.458 175.510 0.039 0.000 1.102 15 N CA -1.389 51.728 53.050 0.112 0.000 0.886 15 N CB 1.884 40.474 38.487 0.172 0.000 1.203 15 N HN 0.489 nan 8.380 nan 0.000 0.496 16 P HA 0.225 nan 4.420 nan 0.000 0.262 16 P C -0.540 176.785 177.300 0.042 0.000 1.304 16 P CA 0.178 63.305 63.100 0.046 0.000 0.859 16 P CB 0.512 32.222 31.700 0.018 0.000 1.310 17 D N 0.814 121.230 120.400 0.026 0.000 2.218 17 D HA -0.119 4.521 4.640 0.000 0.000 0.204 17 D C 0.623 176.916 176.300 -0.011 0.000 0.976 17 D CA 0.779 54.798 54.000 0.032 0.000 0.853 17 D CB -0.260 40.574 40.800 0.057 0.000 0.939 17 D HN 0.170 nan 8.370 nan 0.000 0.481 18 Q N -0.986 118.764 119.800 -0.083 0.000 2.493 18 Q HA -0.142 4.198 4.340 0.000 0.000 0.278 18 Q C -0.792 175.009 176.000 -0.332 0.000 1.198 18 Q CA 0.093 55.804 55.803 -0.153 0.000 0.880 18 Q CB -1.974 26.809 28.738 0.077 0.000 1.260 18 Q HN 0.155 nan 8.270 nan 0.000 0.470 19 S N -0.305 115.157 115.700 -0.397 0.000 2.562 19 S HA 0.696 5.166 4.470 0.000 0.000 0.275 19 S C 0.389 174.748 174.600 -0.401 0.000 1.281 19 S CA 0.061 58.129 58.200 -0.220 0.000 1.045 19 S CB 1.597 64.790 63.200 -0.011 0.000 0.962 19 S HN 0.429 nan 8.310 nan 0.000 0.503 20 G N 1.401 110.059 108.800 -0.236 0.000 2.701 20 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 20 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 20 G C -1.575 173.114 174.900 -0.351 0.000 1.410 20 G CA -0.506 44.458 45.100 -0.227 0.000 1.014 20 G HN 0.593 nan 8.290 nan 0.000 0.509 21 E N 0.496 120.315 120.200 -0.635 0.000 2.390 21 E HA 0.703 5.053 4.350 0.000 0.000 0.277 21 E C -2.204 174.304 176.600 -0.154 0.000 0.939 21 E CA -0.899 55.211 56.400 -0.482 0.000 0.769 21 E CB 2.644 31.810 29.700 -0.891 0.000 1.251 21 E HN 0.337 nan 8.360 nan 0.000 0.450 22 F N 4.422 124.312 119.950 -0.100 0.000 2.689 22 F HA 0.487 5.014 4.527 0.000 0.000 0.332 22 F C -1.766 174.056 175.800 0.036 0.000 1.209 22 F CA -0.439 57.565 58.000 0.005 0.000 1.028 22 F CB 1.260 40.314 39.000 0.090 0.000 1.291 22 F HN 0.554 nan 8.300 nan 0.000 0.500 23 M N 4.349 123.823 119.600 -0.211 0.000 2.644 23 M HA 0.716 5.196 4.480 0.000 0.000 0.273 23 M C -2.370 173.703 176.300 -0.379 0.000 1.253 23 M CA -0.639 54.551 55.300 -0.183 0.000 0.852 23 M CB 1.846 34.438 32.600 -0.013 0.000 1.708 23 M HN 0.249 nan 8.290 nan 0.000 0.471 24 F N 0.759 120.229 119.950 -0.800 0.000 2.508 24 F HA 0.726 5.253 4.527 0.000 0.000 0.325 24 F C -0.612 175.011 175.800 -0.294 0.000 1.090 24 F CA -0.418 57.219 58.000 -0.605 0.000 0.945 24 F CB 1.627 40.137 39.000 -0.816 0.000 1.156 24 F HN 0.746 nan 8.300 nan 0.000 0.463 25 D N 2.680 123.051 120.400 -0.048 0.000 2.646 25 D HA 0.232 4.872 4.640 0.000 0.000 0.245 25 D C -1.878 174.501 176.300 0.131 0.000 1.099 25 D CA -0.246 53.782 54.000 0.046 0.000 0.849 25 D CB 1.809 42.603 40.800 -0.010 0.000 1.448 25 D HN 0.326 nan 8.370 nan 0.000 0.489 26 F N 3.421 123.392 119.950 0.035 0.000 2.445 26 F HA 0.242 4.769 4.527 0.000 0.000 0.348 26 F C -0.189 175.646 175.800 0.058 0.000 1.125 26 F CA -0.680 57.342 58.000 0.036 0.000 0.983 26 F CB 0.643 39.651 39.000 0.013 0.000 1.198 26 F HN 0.264 nan 8.300 nan 0.000 0.436 27 D N 4.800 124.896 120.400 -0.507 0.000 2.686 27 D HA -0.191 4.449 4.640 0.000 0.000 0.235 27 D C 1.297 177.549 176.300 -0.080 0.000 1.160 27 D CA 1.792 55.595 54.000 -0.328 0.000 0.645 27 D CB -1.027 39.520 40.800 -0.423 0.000 1.039 27 D HN 1.206 nan 8.370 nan 0.000 0.423 28 G N -0.712 108.076 108.800 -0.020 0.000 2.253 28 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 28 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 28 G C -0.069 174.900 174.900 0.115 0.000 0.998 28 G CA 0.375 45.509 45.100 0.057 0.000 0.621 28 G HN 0.483 nan 8.290 nan 0.000 0.524 29 D N 0.952 121.433 120.400 0.135 0.000 2.168 29 D HA 0.406 5.046 4.640 0.000 0.000 0.246 29 D C 0.234 176.659 176.300 0.208 0.000 1.050 29 D CA -0.336 53.769 54.000 0.174 0.000 0.857 29 D CB 1.529 42.453 40.800 0.205 0.000 1.169 29 D HN 0.486 nan 8.370 nan 0.000 0.453 30 E N 2.342 122.664 120.200 0.202 0.000 2.344 30 E HA 0.051 4.401 4.350 0.000 0.000 0.270 30 E C 0.575 177.348 176.600 0.288 0.000 1.021 30 E CA -0.198 56.326 56.400 0.207 0.000 0.887 30 E CB 0.714 30.540 29.700 0.210 0.000 0.997 30 E HN 0.435 nan 8.360 nan 0.000 0.429 31 I N 4.519 125.227 120.570 0.230 0.000 2.628 31 I HA 0.089 4.259 4.170 0.000 0.000 0.255 31 I C 0.368 176.784 176.117 0.498 0.000 1.119 31 I CA 0.400 61.901 61.300 0.335 0.000 1.448 31 I CB 0.056 38.193 38.000 0.228 0.000 1.133 31 I HN 0.499 nan 8.210 nan 0.000 0.438 32 F N -0.181 119.848 119.950 0.131 0.000 2.842 32 F HA 0.469 4.996 4.527 0.000 0.000 0.319 32 F C -1.113 174.678 175.800 -0.015 0.000 1.159 32 F CA -1.251 56.690 58.000 -0.099 0.000 0.902 32 F CB 0.762 39.389 39.000 -0.622 0.000 1.311 32 F HN -0.016 nan 8.300 nan 0.000 0.453 33 H N -0.615 118.566 119.070 0.185 0.000 3.008 33 H HA 0.805 5.362 4.556 0.000 0.000 0.354 33 H C -2.112 173.371 175.328 0.258 0.000 1.252 33 H CA -1.192 54.957 56.048 0.167 0.000 1.117 33 H CB 1.527 31.351 29.762 0.103 0.000 1.857 33 H HN 0.704 nan 8.280 nan 0.000 0.547 34 V N 1.708 121.860 119.914 0.397 0.000 2.398 34 V HA 0.045 4.166 4.120 0.000 0.000 0.286 34 V C 0.182 176.423 176.094 0.245 0.000 1.026 34 V CA -0.537 61.895 62.300 0.220 0.000 0.868 34 V CB 1.292 33.211 31.823 0.159 0.000 0.982 34 V HN 0.759 nan 8.190 nan 0.000 0.443 35 D N 5.427 125.914 120.400 0.144 0.000 2.344 35 D HA 0.079 4.720 4.640 0.000 0.000 0.253 35 D C 1.036 177.395 176.300 0.098 0.000 1.255 35 D CA -0.268 53.821 54.000 0.148 0.000 0.894 35 D CB 1.140 41.996 40.800 0.093 0.000 1.067 35 D HN 0.332 nan 8.370 nan 0.000 0.492 36 M N 3.022 122.684 119.600 0.103 0.000 2.358 36 M HA -0.089 4.391 4.480 0.000 0.000 0.264 36 M C 1.669 178.006 176.300 0.061 0.000 1.064 36 M CA 0.645 55.990 55.300 0.076 0.000 1.093 36 M CB -0.923 31.726 32.600 0.080 0.000 1.401 36 M HN 0.486 nan 8.290 nan 0.000 0.440 37 A N 0.137 122.994 122.820 0.062 0.000 1.901 37 A HA -0.002 4.319 4.320 0.000 0.000 0.210 37 A C 2.156 179.763 177.584 0.040 0.000 1.208 37 A CA 0.634 52.701 52.037 0.051 0.000 0.644 37 A CB -0.097 18.935 19.000 0.054 0.000 0.863 37 A HN 0.393 nan 8.150 nan 0.000 0.454 38 K N -0.159 120.266 120.400 0.041 0.000 2.418 38 K HA 0.075 4.395 4.320 0.000 0.000 0.195 38 K C -0.524 176.087 176.600 0.017 0.000 1.035 38 K CA 0.267 56.572 56.287 0.029 0.000 1.003 38 K CB 0.051 32.569 32.500 0.031 0.000 0.793 38 K HN 0.376 nan 8.250 nan 0.000 0.494 39 K N 1.983 122.395 120.400 0.019 0.000 3.393 39 K HA -0.210 4.110 4.320 0.000 0.000 0.272 39 K C -0.945 175.648 176.600 -0.012 0.000 1.004 39 K CA 0.963 57.251 56.287 0.002 0.000 0.764 39 K CB -1.675 30.821 32.500 -0.006 0.000 1.373 39 K HN 0.528 nan 8.250 nan 0.000 0.458 40 E N -1.557 118.638 120.200 -0.009 0.000 2.412 40 E HA 0.365 4.715 4.350 0.000 0.000 0.279 40 E C -0.994 175.564 176.600 -0.069 0.000 0.984 40 E CA -1.207 55.174 56.400 -0.032 0.000 0.788 40 E CB 1.341 31.031 29.700 -0.017 0.000 1.277 40 E HN -0.030 nan 8.360 nan 0.000 0.455 41 T N 1.249 115.724 114.554 -0.133 0.000 2.814 41 T HA 0.265 4.615 4.350 0.000 0.000 0.297 41 T C -0.287 174.156 174.700 -0.428 0.000 0.956 41 T CA -0.351 61.541 62.100 -0.347 0.000 1.123 41 T CB 0.537 69.060 68.868 -0.575 0.000 0.902 41 T HN 0.283 nan 8.240 nan 0.000 0.528 42 V N 4.761 124.377 119.914 -0.496 0.000 2.313 42 V HA 0.302 4.422 4.120 0.000 0.000 0.278 42 V C -0.497 175.356 176.094 -0.401 0.000 1.017 42 V CA -1.199 60.855 62.300 -0.410 0.000 0.823 42 V CB 0.405 31.920 31.823 -0.514 0.000 1.010 42 V HN 0.846 nan 8.190 nan 0.000 0.443 43 W N 3.784 125.087 121.300 0.006 0.000 2.272 43 W HA 0.488 5.148 4.660 0.001 0.000 0.318 43 W C 1.464 178.043 176.519 0.101 0.000 1.255 43 W CA -0.533 56.891 57.345 0.131 0.000 1.200 43 W CB 0.520 30.042 29.460 0.103 0.000 1.170 43 W HN 0.456 nan 8.180 nan 0.000 0.549 44 R N 1.787 122.532 120.500 0.407 0.000 2.073 44 R HA 0.021 4.361 4.340 0.000 0.000 0.234 44 R C 0.023 176.342 176.300 0.030 0.000 1.134 44 R CA 1.530 57.773 56.100 0.238 0.000 0.952 44 R CB -0.474 30.015 30.300 0.316 0.000 0.850 44 R HN 0.535 nan 8.270 nan 0.000 0.433 45 L N 0.771 121.867 121.223 -0.212 0.000 2.346 45 L HA 0.259 4.600 4.340 0.000 0.000 0.276 45 L C 1.179 177.799 176.870 -0.416 0.000 1.006 45 L CA -0.695 53.835 54.840 -0.516 0.000 0.817 45 L CB 1.716 43.140 42.059 -1.058 0.000 1.272 45 L HN 0.193 nan 8.230 nan 0.000 0.421 46 E N 2.733 122.767 120.200 -0.276 0.000 2.086 46 E HA -0.254 4.097 4.350 0.000 0.000 0.200 46 E C 1.420 177.810 176.600 -0.349 0.000 1.012 46 E CA 2.197 58.464 56.400 -0.222 0.000 0.812 46 E CB 0.270 29.863 29.700 -0.178 0.000 0.743 46 E HN 0.765 nan 8.360 nan 0.000 0.453 47 E N -0.051 119.895 120.200 -0.423 0.000 2.204 47 E HA -0.185 4.165 4.350 0.000 0.000 0.195 47 E C 2.048 178.267 176.600 -0.635 0.000 0.990 47 E CA 0.729 56.804 56.400 -0.542 0.000 0.821 47 E CB -0.786 28.695 29.700 -0.365 0.000 0.750 47 E HN 0.253 nan 8.360 nan 0.000 0.477 48 F N 2.195 121.883 119.950 -0.436 0.000 2.126 48 F HA 0.026 4.553 4.527 0.000 0.000 0.299 48 F C 2.713 177.866 175.800 -1.079 0.000 1.096 48 F CA 1.104 58.826 58.000 -0.463 0.000 1.255 48 F CB -1.461 37.498 39.000 -0.069 0.000 0.997 48 F HN 0.199 nan 8.300 nan 0.000 0.479 49 G N -0.577 107.486 108.800 -1.227 0.000 2.586 49 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 49 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 49 G C 1.771 176.177 174.900 -0.824 0.000 1.128 49 G CA 0.177 44.283 45.100 -1.656 0.000 0.774 49 G HN 0.291 nan 8.290 nan 0.000 0.543 50 R N -1.129 118.916 120.500 -0.758 0.000 2.312 50 R HA 0.213 4.553 4.340 0.000 0.000 0.205 50 R C 0.910 176.965 176.300 -0.409 0.000 0.904 50 R CA 0.076 55.822 56.100 -0.591 0.000 1.052 50 R CB 0.125 30.020 30.300 -0.676 0.000 1.014 50 R HN 0.384 nan 8.270 nan 0.000 0.503 51 F N -0.695 119.100 119.950 -0.258 0.000 2.712 51 F HA 0.432 4.959 4.527 0.000 0.000 0.297 51 F C 0.757 176.438 175.800 -0.199 0.000 1.114 51 F CA -0.789 57.099 58.000 -0.186 0.000 1.305 51 F CB 0.352 39.269 39.000 -0.138 0.000 1.086 51 F HN -0.174 nan 8.300 nan 0.000 0.599 52 A N -0.395 122.325 122.820 -0.167 0.000 2.593 52 A HA 0.795 5.115 4.320 0.000 0.000 0.290 52 A C -0.548 176.946 177.584 -0.149 0.000 1.126 52 A CA -0.077 51.890 52.037 -0.117 0.000 0.695 52 A CB 1.143 20.121 19.000 -0.037 0.000 1.290 52 A HN 0.062 nan 8.150 nan 0.000 0.414 53 S N -0.771 114.996 115.700 0.113 0.000 2.661 53 S HA 0.893 5.363 4.470 0.000 0.000 0.285 53 S C -1.182 173.595 174.600 0.294 0.000 1.138 53 S CA -0.575 57.781 58.200 0.261 0.000 0.855 53 S CB 1.663 64.920 63.200 0.095 0.000 1.136 53 S HN 1.815 nan 8.310 nan 0.000 0.484 54 F N 0.408 120.342 119.950 -0.026 0.000 2.615 54 F HA 0.422 4.950 4.527 0.000 0.000 0.312 54 F C -1.263 174.415 175.800 -0.203 0.000 1.119 54 F CA -0.570 57.283 58.000 -0.246 0.000 0.979 54 F CB 1.806 40.364 39.000 -0.737 0.000 1.266 54 F HN 0.787 nan 8.300 nan 0.000 0.444 55 E N 5.109 124.681 120.200 -1.047 0.000 1.932 55 E HA 0.352 4.702 4.350 0.000 0.000 0.275 55 E C 0.724 176.846 176.600 -0.797 0.000 1.159 55 E CA 0.149 56.121 56.400 -0.714 0.000 0.905 55 E CB 1.209 30.588 29.700 -0.534 0.000 1.059 55 E HN 0.762 nan 8.360 nan 0.000 0.400 56 A N 4.532 127.144 122.820 -0.347 0.000 1.948 56 A HA -0.306 4.014 4.320 0.000 0.000 0.220 56 A C 2.166 179.648 177.584 -0.170 0.000 1.177 56 A CA 1.586 53.544 52.037 -0.132 0.000 0.636 56 A CB -0.334 18.626 19.000 -0.065 0.000 0.815 56 A HN 0.682 nan 8.150 nan 0.000 0.449 57 Q N -0.338 119.352 119.800 -0.183 0.000 2.173 57 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 57 Q C 1.934 177.843 176.000 -0.151 0.000 0.989 57 Q CA 2.102 57.822 55.803 -0.139 0.000 0.872 57 Q CB -1.514 27.150 28.738 -0.123 0.000 0.909 57 Q HN 0.520 nan 8.270 nan 0.000 0.420 58 G N 1.108 109.771 108.800 -0.228 0.000 2.422 58 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 58 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 58 G C 1.645 176.456 174.900 -0.148 0.000 1.146 58 G CA 1.426 46.424 45.100 -0.171 0.000 0.769 58 G HN 0.601 nan 8.290 nan 0.000 0.547 59 A N 0.610 123.246 122.820 -0.306 0.000 1.969 59 A HA 0.136 4.456 4.320 0.000 0.000 0.218 59 A C 2.271 179.758 177.584 -0.160 0.000 1.169 59 A CA 0.950 52.641 52.037 -0.577 0.000 0.635 59 A CB -0.259 18.073 19.000 -1.113 0.000 0.810 59 A HN 0.283 nan 8.150 nan 0.000 0.445 60 L N -0.753 120.413 121.223 -0.096 0.000 2.191 60 L HA -0.149 4.192 4.340 0.000 0.000 0.212 60 L C 2.852 179.726 176.870 0.006 0.000 1.103 60 L CA 1.772 56.602 54.840 -0.017 0.000 0.769 60 L CB -1.645 40.404 42.059 -0.018 0.000 0.908 60 L HN 0.481 nan 8.230 nan 0.000 0.438 61 A N 0.121 122.940 122.820 -0.003 0.000 1.872 61 A HA -0.170 4.150 4.320 0.000 0.000 0.214 61 A C 2.093 179.707 177.584 0.051 0.000 1.187 61 A CA 1.414 53.461 52.037 0.017 0.000 0.614 61 A CB -0.449 18.558 19.000 0.012 0.000 0.826 61 A HN 0.360 nan 8.150 nan 0.000 0.442 62 N N 0.388 119.145 118.700 0.094 0.000 2.104 62 N HA -0.118 4.622 4.740 0.000 0.000 0.190 62 N C 1.481 177.075 175.510 0.140 0.000 1.024 62 N CA 1.386 54.530 53.050 0.156 0.000 0.853 62 N CB -0.337 38.334 38.487 0.306 0.000 1.008 62 N HN 0.364 nan 8.380 nan 0.000 0.424 63 I N 0.887 121.543 120.570 0.143 0.000 2.264 63 I HA -0.184 3.986 4.170 0.000 0.000 0.248 63 I C 2.120 178.260 176.117 0.039 0.000 1.111 63 I CA 0.823 62.205 61.300 0.136 0.000 1.382 63 I CB -1.432 36.663 38.000 0.158 0.000 1.060 63 I HN 0.063 nan 8.210 nan 0.000 0.418 64 A N 0.369 123.196 122.820 0.013 0.000 1.902 64 A HA -0.127 4.194 4.320 0.000 0.000 0.217 64 A C 2.534 180.085 177.584 -0.054 0.000 1.181 64 A CA 1.593 53.605 52.037 -0.043 0.000 0.623 64 A CB -0.849 18.140 19.000 -0.018 0.000 0.818 64 A HN 0.247 nan 8.150 nan 0.000 0.443 65 V N 0.622 120.532 119.914 -0.007 0.000 2.453 65 V HA -0.199 3.922 4.120 0.000 0.000 0.247 65 V C 2.066 178.155 176.094 -0.009 0.000 1.048 65 V CA 2.080 64.378 62.300 -0.003 0.000 1.049 65 V CB -0.737 31.102 31.823 0.027 0.000 0.672 65 V HN 0.510 nan 8.190 nan 0.000 0.457 66 D N 0.093 120.503 120.400 0.016 0.000 2.123 66 D HA -0.215 4.425 4.640 0.000 0.000 0.196 66 D C 2.123 178.404 176.300 -0.032 0.000 0.992 66 D CA 1.533 55.558 54.000 0.041 0.000 0.833 66 D CB -0.116 40.759 40.800 0.125 0.000 0.954 66 D HN 0.431 nan 8.370 nan 0.000 0.455 67 K N 0.782 121.052 120.400 -0.217 0.000 2.025 67 K HA -0.064 4.256 4.320 0.000 0.000 0.207 67 K C 2.105 178.581 176.600 -0.207 0.000 1.049 67 K CA 1.157 57.171 56.287 -0.456 0.000 0.933 67 K CB -0.036 31.886 32.500 -0.963 0.000 0.714 67 K HN -0.005 nan 8.250 nan 0.000 0.438 68 A N 1.803 124.538 122.820 -0.142 0.000 1.908 68 A HA -0.214 4.106 4.320 0.000 0.000 0.218 68 A C 1.794 179.351 177.584 -0.045 0.000 1.181 68 A CA 1.942 53.933 52.037 -0.076 0.000 0.627 68 A CB -0.722 18.247 19.000 -0.051 0.000 0.818 68 A HN 0.416 nan 8.150 nan 0.000 0.445 69 N N -0.347 118.334 118.700 -0.032 0.000 2.244 69 N HA -0.116 4.624 4.740 0.000 0.000 0.183 69 N C 1.560 177.066 175.510 -0.007 0.000 1.016 69 N CA 1.343 54.385 53.050 -0.013 0.000 0.866 69 N CB -0.544 37.944 38.487 0.001 0.000 0.980 69 N HN 0.448 nan 8.380 nan 0.000 0.430 70 L N 2.226 123.451 121.223 0.004 0.000 2.017 70 L HA -0.125 4.215 4.340 0.000 0.000 0.208 70 L C 1.916 178.791 176.870 0.009 0.000 1.073 70 L CA 1.754 56.615 54.840 0.035 0.000 0.745 70 L CB -0.574 41.548 42.059 0.106 0.000 0.894 70 L HN 0.086 nan 8.230 nan 0.000 0.432 71 E N -0.134 120.064 120.200 -0.002 0.000 2.118 71 E HA -0.244 4.106 4.350 0.000 0.000 0.195 71 E C 2.367 178.949 176.600 -0.030 0.000 0.992 71 E CA 1.841 58.241 56.400 0.000 0.000 0.804 71 E CB -0.357 29.345 29.700 0.002 0.000 0.741 71 E HN 0.615 nan 8.360 nan 0.000 0.458 72 I N 0.405 120.955 120.570 -0.033 0.000 2.202 72 I HA -0.250 3.920 4.170 0.000 0.000 0.242 72 I C 2.539 178.612 176.117 -0.075 0.000 1.091 72 I CA 0.858 62.131 61.300 -0.045 0.000 1.368 72 I CB -0.132 37.850 38.000 -0.030 0.000 1.058 72 I HN 0.075 nan 8.210 nan 0.000 0.410 73 M N 0.350 119.912 119.600 -0.064 0.000 2.175 73 M HA -0.146 4.334 4.480 0.000 0.000 0.264 73 M C 2.274 178.495 176.300 -0.132 0.000 1.063 73 M CA 1.969 57.223 55.300 -0.077 0.000 1.119 73 M CB -0.663 31.910 32.600 -0.044 0.000 1.377 73 M HN 0.096 nan 8.290 nan 0.000 0.415 74 T N -0.067 114.399 114.554 -0.147 0.000 2.684 74 T HA -0.213 4.137 4.350 0.000 0.000 0.267 74 T C 1.812 176.161 174.700 -0.585 0.000 1.036 74 T CA 1.860 63.812 62.100 -0.248 0.000 1.148 74 T CB -0.253 68.531 68.868 -0.140 0.000 0.863 74 T HN 0.435 nan 8.240 nan 0.000 0.436 75 K N 0.676 120.735 120.400 -0.568 0.000 2.057 75 K HA -0.052 4.268 4.320 0.000 0.000 0.206 75 K C 2.503 178.875 176.600 -0.380 0.000 1.050 75 K CA 1.129 57.005 56.287 -0.684 0.000 0.935 75 K CB -0.065 32.294 32.500 -0.235 0.000 0.715 75 K HN 0.080 nan 8.250 nan 0.000 0.439 76 R N 0.455 120.820 120.500 -0.224 0.000 2.096 76 R HA -0.079 4.262 4.340 0.000 0.000 0.235 76 R C 2.007 178.230 176.300 -0.127 0.000 1.127 76 R CA 1.853 57.874 56.100 -0.132 0.000 0.968 76 R CB -0.130 30.116 30.300 -0.089 0.000 0.861 76 R HN 0.335 nan 8.270 nan 0.000 0.440 77 S N -0.528 115.074 115.700 -0.162 0.000 2.650 77 S HA 0.040 4.510 4.470 0.000 0.000 0.219 77 S C 0.066 174.603 174.600 -0.105 0.000 0.960 77 S CA 0.313 58.445 58.200 -0.112 0.000 0.925 77 S CB -0.372 62.770 63.200 -0.097 0.000 0.775 77 S HN 0.490 nan 8.310 nan 0.000 0.525 78 N N 0.663 119.267 118.700 -0.159 0.000 2.756 78 N HA -0.208 4.532 4.740 0.000 0.000 0.248 78 N C -1.187 174.376 175.510 0.090 0.000 1.062 78 N CA 0.569 53.612 53.050 -0.012 0.000 0.696 78 N CB -2.071 36.447 38.487 0.053 0.000 0.946 78 N HN 0.561 nan 8.380 nan 0.000 0.548 79 Y N -3.412 116.885 120.300 -0.005 0.000 3.078 79 Y HA -0.275 4.275 4.550 0.000 0.000 0.202 79 Y C 0.320 176.213 175.900 -0.011 0.000 1.322 79 Y CA 0.885 58.980 58.100 -0.008 0.000 1.118 79 Y CB -2.500 35.953 38.460 -0.011 0.000 1.343 79 Y HN 0.131 nan 8.280 nan 0.000 0.499 80 T N 3.381 117.945 114.554 0.017 0.000 2.738 80 T HA 0.283 4.633 4.350 0.000 0.000 0.293 80 T C -1.171 173.538 174.700 0.015 0.000 0.913 80 T CA -0.969 61.141 62.100 0.017 0.000 1.103 80 T CB 0.803 69.666 68.868 -0.008 0.000 0.880 80 T HN 0.215 nan 8.240 nan 0.000 0.526 81 P HA 0.374 nan 4.420 nan 0.000 0.276 81 P C -0.087 177.214 177.300 0.002 0.000 1.252 81 P CA -0.764 62.340 63.100 0.007 0.000 0.802 81 P CB 1.099 32.794 31.700 -0.008 0.000 1.035 82 I N 0.255 120.826 120.570 0.001 0.000 2.581 82 I HA 0.091 4.261 4.170 0.000 0.000 0.288 82 I C -0.015 176.116 176.117 0.023 0.000 1.047 82 I CA -0.132 61.178 61.300 0.016 0.000 1.374 82 I CB 0.861 38.879 38.000 0.030 0.000 1.423 82 I HN 0.278 nan 8.210 nan 0.000 0.549 83 T N 6.517 121.093 114.554 0.036 0.000 2.780 83 T HA 0.193 4.543 4.350 0.000 0.000 0.294 83 T C -0.031 174.722 174.700 0.089 0.000 0.949 83 T CA -0.510 61.617 62.100 0.046 0.000 1.074 83 T CB -0.022 68.868 68.868 0.036 0.000 0.910 83 T HN 0.483 nan 8.240 nan 0.000 0.501 84 N N 2.630 121.399 118.700 0.116 0.000 2.468 84 N HA 0.149 4.890 4.740 0.000 0.000 0.265 84 N C -0.694 174.935 175.510 0.198 0.000 1.199 84 N CA 0.021 53.201 53.050 0.217 0.000 0.928 84 N CB 0.970 39.602 38.487 0.241 0.000 1.059 84 N HN 0.279 nan 8.380 nan 0.000 0.467 85 V N 5.347 125.399 119.914 0.231 0.000 2.376 85 V HA 0.289 4.409 4.120 0.000 0.000 0.287 85 V C -1.982 174.137 176.094 0.042 0.000 1.015 85 V CA -1.674 60.695 62.300 0.116 0.000 0.834 85 V CB 1.871 33.735 31.823 0.069 0.000 1.001 85 V HN 0.545 nan 8.190 nan 0.000 0.428 86 P HA 0.227 nan 4.420 nan 0.000 0.271 86 P C -2.613 174.578 177.300 -0.181 0.000 1.216 86 P CA -1.261 61.750 63.100 -0.148 0.000 0.776 86 P CB 0.557 32.235 31.700 -0.038 0.000 0.881 87 P HA 0.188 nan 4.420 nan 0.000 0.274 87 P C -0.406 176.785 177.300 -0.182 0.000 1.237 87 P CA -0.071 62.899 63.100 -0.216 0.000 0.793 87 P CB 0.976 32.361 31.700 -0.524 0.000 0.977 88 E N 0.766 120.870 120.200 -0.160 0.000 2.146 88 E HA 0.359 4.709 4.350 0.000 0.000 0.282 88 E C -1.011 175.460 176.600 -0.214 0.000 0.989 88 E CA -0.781 55.530 56.400 -0.149 0.000 0.799 88 E CB 0.915 30.541 29.700 -0.122 0.000 1.088 88 E HN 0.146 nan 8.360 nan 0.000 0.397 89 V N 3.813 123.627 119.914 -0.167 0.000 2.513 89 V HA 0.470 4.590 4.120 0.000 0.000 0.299 89 V C -0.165 175.890 176.094 -0.066 0.000 1.035 89 V CA -0.560 61.637 62.300 -0.171 0.000 0.889 89 V CB 1.965 33.676 31.823 -0.186 0.000 0.988 89 V HN 0.725 nan 8.190 nan 0.000 0.440 90 T N 3.251 117.801 114.554 -0.007 0.000 2.912 90 T HA 0.654 5.005 4.350 0.000 0.000 0.299 90 T C -0.870 173.900 174.700 0.118 0.000 1.052 90 T CA -0.509 61.647 62.100 0.094 0.000 0.996 90 T CB 2.061 71.043 68.868 0.190 0.000 1.070 90 T HN 0.345 nan 8.240 nan 0.000 0.465 91 V N 3.642 123.639 119.914 0.138 0.000 2.540 91 V HA 0.717 4.838 4.120 0.000 0.000 0.302 91 V C -0.622 175.573 176.094 0.168 0.000 1.035 91 V CA -0.639 61.752 62.300 0.152 0.000 0.873 91 V CB 1.509 33.437 31.823 0.175 0.000 0.992 91 V HN 0.719 nan 8.190 nan 0.000 0.428 92 L N 2.666 123.949 121.223 0.100 0.000 2.600 92 L HA 0.689 5.029 4.340 0.000 0.000 0.257 92 L C -0.086 176.765 176.870 -0.032 0.000 1.048 92 L CA -0.704 54.187 54.840 0.084 0.000 0.869 92 L CB 3.014 45.147 42.059 0.123 0.000 1.482 92 L HN 0.740 nan 8.230 nan 0.000 0.408 93 T N -3.123 111.434 114.554 0.005 0.000 2.943 93 T HA 0.235 4.585 4.350 0.000 0.000 0.284 93 T C 0.450 175.188 174.700 0.063 0.000 1.015 93 T CA -0.622 61.477 62.100 -0.001 0.000 1.042 93 T CB 1.286 70.201 68.868 0.078 0.000 1.055 93 T HN 0.689 nan 8.240 nan 0.000 0.500 94 N N 0.167 118.903 118.700 0.060 0.000 2.461 94 N HA 0.099 4.839 4.740 0.000 0.000 0.188 94 N C 0.070 175.605 175.510 0.041 0.000 1.134 94 N CA 0.018 53.101 53.050 0.054 0.000 0.878 94 N CB -0.029 38.478 38.487 0.034 0.000 0.972 94 N HN 0.830 nan 8.380 nan 0.000 0.456 95 S N -2.231 113.500 115.700 0.051 0.000 2.552 95 S HA 0.424 4.894 4.470 0.000 0.000 0.272 95 S C -3.318 171.329 174.600 0.078 0.000 1.150 95 S CA -1.364 56.865 58.200 0.049 0.000 0.849 95 S CB 1.464 64.677 63.200 0.022 0.000 1.113 95 S HN -0.016 nan 8.310 nan 0.000 0.458 96 P HA 0.003 nan 4.420 nan 0.000 0.259 96 P C 0.162 177.543 177.300 0.135 0.000 1.163 96 P CA 0.192 63.356 63.100 0.108 0.000 0.760 96 P CB 0.262 32.009 31.700 0.079 0.000 0.762 97 V N 3.727 123.772 119.914 0.218 0.000 2.614 97 V HA 0.118 4.239 4.120 0.000 0.000 0.291 97 V C 0.188 176.480 176.094 0.329 0.000 1.049 97 V CA 0.300 62.782 62.300 0.303 0.000 1.038 97 V CB 0.204 32.364 31.823 0.562 0.000 0.980 97 V HN 0.550 nan 8.190 nan 0.000 0.481 98 E N 4.592 124.939 120.200 0.245 0.000 2.290 98 E HA 0.444 4.795 4.350 0.000 0.000 0.274 98 E C -0.987 175.638 176.600 0.040 0.000 0.889 98 E CA -0.626 55.893 56.400 0.198 0.000 0.760 98 E CB 1.903 31.662 29.700 0.098 0.000 1.206 98 E HN 0.760 nan 8.360 nan 0.000 0.419 99 L N 4.152 125.324 121.223 -0.085 0.000 2.615 99 L HA -0.083 4.257 4.340 0.000 0.000 0.284 99 L C 0.827 177.609 176.870 -0.146 0.000 1.237 99 L CA 0.776 55.455 54.840 -0.268 0.000 0.905 99 L CB -0.066 41.811 42.059 -0.304 0.000 1.149 99 L HN 0.753 nan 8.230 nan 0.000 0.499 100 R N 0.292 120.699 120.500 -0.154 0.000 4.000 100 R HA -0.194 4.147 4.340 0.000 0.000 0.362 100 R C 0.212 176.443 176.300 -0.115 0.000 1.183 100 R CA 1.107 57.137 56.100 -0.116 0.000 1.011 100 R CB -1.066 29.183 30.300 -0.085 0.000 1.501 100 R HN 0.674 nan 8.270 nan 0.000 0.553 101 E N 1.916 122.039 120.200 -0.127 0.000 2.109 101 E HA 0.230 4.580 4.350 0.000 0.000 0.278 101 E C -2.383 174.100 176.600 -0.196 0.000 0.954 101 E CA -2.368 53.961 56.400 -0.119 0.000 0.779 101 E CB 1.085 30.744 29.700 -0.068 0.000 1.093 101 E HN -0.120 nan 8.360 nan 0.000 0.401 102 P HA -0.054 nan 4.420 nan 0.000 0.259 102 P C -0.595 176.543 177.300 -0.270 0.000 1.163 102 P CA 0.575 63.533 63.100 -0.237 0.000 0.760 102 P CB 0.385 31.995 31.700 -0.150 0.000 0.762 103 N N 1.816 120.260 118.700 -0.426 0.000 3.157 103 N HA 0.569 5.310 4.740 0.000 0.000 0.291 103 N C -1.876 173.521 175.510 -0.187 0.000 1.515 103 N CA -0.488 52.365 53.050 -0.327 0.000 0.807 103 N CB 1.922 40.160 38.487 -0.415 0.000 1.672 103 N HN -0.043 nan 8.380 nan 0.000 0.592 104 V N 1.553 121.486 119.914 0.032 0.000 2.668 104 V HA 0.454 4.574 4.120 0.000 0.000 0.304 104 V C -0.364 175.761 176.094 0.053 0.000 1.071 104 V CA -0.686 61.668 62.300 0.090 0.000 0.894 104 V CB 1.987 33.819 31.823 0.015 0.000 1.008 104 V HN 0.468 nan 8.190 nan 0.000 0.425 105 L N 5.450 126.543 121.223 -0.218 0.000 2.305 105 L HA 0.563 4.904 4.340 0.000 0.000 0.281 105 L C -0.621 176.212 176.870 -0.062 0.000 1.085 105 L CA -0.228 54.334 54.840 -0.464 0.000 0.813 105 L CB 1.252 42.629 42.059 -1.137 0.000 1.157 105 L HN 0.500 nan 8.230 nan 0.000 0.436 106 I N 2.945 123.591 120.570 0.127 0.000 2.378 106 I HA 0.216 4.386 4.170 0.000 0.000 0.291 106 I C -0.415 175.884 176.117 0.304 0.000 0.992 106 I CA -0.375 61.092 61.300 0.279 0.000 1.154 106 I CB 1.968 40.135 38.000 0.278 0.000 1.315 106 I HN 0.538 nan 8.210 nan 0.000 0.448 107 c N 7.668 126.433 118.600 0.275 0.000 2.239 107 c HA 0.437 5.007 4.570 0.000 0.000 0.323 107 c C -0.282 173.838 174.090 0.049 0.000 1.205 107 c CA -0.592 55.753 56.329 0.027 0.000 1.584 107 c CB -0.578 41.678 42.510 -0.423 0.000 2.201 107 c HN 0.603 nan 8.230 nan 0.000 0.475 108 F N 7.906 127.782 119.950 -0.124 0.000 2.390 108 F HA 0.604 5.131 4.527 0.000 0.000 0.361 108 F C -0.126 175.537 175.800 -0.229 0.000 1.124 108 F CA -1.346 56.504 58.000 -0.250 0.000 1.149 108 F CB 0.434 39.335 39.000 -0.166 0.000 1.160 108 F HN 0.477 nan 8.300 nan 0.000 0.501 109 I N 6.006 126.248 120.570 -0.546 0.000 2.328 109 I HA 0.272 4.442 4.170 0.000 0.000 0.287 109 I C -0.685 175.125 176.117 -0.511 0.000 1.012 109 I CA -0.463 60.550 61.300 -0.477 0.000 1.195 109 I CB 1.112 38.915 38.000 -0.330 0.000 1.350 109 I HN 0.451 nan 8.210 nan 0.000 0.464 110 D N 5.097 125.158 120.400 -0.566 0.000 2.531 110 D HA 0.366 5.006 4.640 0.000 0.000 0.244 110 D C -0.612 175.636 176.300 -0.086 0.000 1.090 110 D CA -0.615 53.108 54.000 -0.463 0.000 0.989 110 D CB 1.481 41.683 40.800 -0.997 0.000 1.433 110 D HN 0.351 nan 8.370 nan 0.000 0.492 111 K N 0.500 120.820 120.400 -0.134 0.000 3.257 111 K HA -0.191 4.129 4.320 0.000 0.000 0.270 111 K C -0.844 175.743 176.600 -0.021 0.000 0.984 111 K CA 0.722 56.946 56.287 -0.106 0.000 0.739 111 K CB -1.823 30.629 32.500 -0.081 0.000 1.351 111 K HN 0.379 nan 8.250 nan 0.000 0.463 112 F N -2.908 116.977 119.950 -0.108 0.000 2.650 112 F HA 0.841 5.368 4.527 0.000 0.000 0.320 112 F C -0.308 175.531 175.800 0.066 0.000 1.091 112 F CA -0.933 56.987 58.000 -0.134 0.000 0.962 112 F CB 2.404 41.189 39.000 -0.358 0.000 1.363 112 F HN -0.129 nan 8.300 nan 0.000 0.482 113 T N 1.617 116.357 114.554 0.310 0.000 3.003 113 T HA 0.405 4.756 4.350 0.000 0.000 0.354 113 T C -3.251 171.720 174.700 0.452 0.000 1.651 113 T CA -1.022 61.287 62.100 0.349 0.000 1.103 113 T CB 1.829 70.820 68.868 0.205 0.000 1.450 113 T HN 0.672 nan 8.240 nan 0.000 0.484 114 P HA 0.308 nan 4.420 nan 0.000 0.272 114 P C -2.657 174.644 177.300 0.001 0.000 1.240 114 P CA -1.323 61.857 63.100 0.134 0.000 0.791 114 P CB -0.280 31.491 31.700 0.119 0.000 0.978 115 P HA 0.107 nan 4.420 nan 0.000 0.237 115 P C -0.808 175.846 177.300 -1.075 0.000 1.788 115 P CA 0.178 62.506 63.100 -1.287 0.000 1.061 115 P CB -0.239 29.892 31.700 -2.615 0.000 1.967 116 V N 3.424 123.134 119.914 -0.340 0.000 2.653 116 V HA 0.326 4.446 4.120 0.000 0.000 0.298 116 V C 0.055 176.008 176.094 -0.236 0.000 1.097 116 V CA -0.731 61.416 62.300 -0.255 0.000 0.908 116 V CB 2.444 33.998 31.823 -0.448 0.000 1.024 116 V HN 0.311 nan 8.190 nan 0.000 0.435 117 V N 1.658 121.541 119.914 -0.051 0.000 3.114 117 V HA 0.778 4.898 4.120 0.000 0.000 0.308 117 V C -1.036 174.940 176.094 -0.196 0.000 1.168 117 V CA -0.897 61.281 62.300 -0.204 0.000 1.015 117 V CB 2.490 34.157 31.823 -0.260 0.000 1.050 117 V HN 0.771 nan 8.190 nan 0.000 0.433 118 N N 1.250 119.793 118.700 -0.262 0.000 2.443 118 N HA 0.703 5.444 4.740 0.000 0.000 0.269 118 N C -1.339 173.993 175.510 -0.295 0.000 0.985 118 N CA -0.336 52.579 53.050 -0.224 0.000 0.921 118 N CB 1.842 40.212 38.487 -0.194 0.000 1.195 118 N HN 0.780 nan 8.380 nan 0.000 0.492 119 V N 2.370 122.068 119.914 -0.360 0.000 2.540 119 V HA 0.664 4.784 4.120 0.000 0.000 0.302 119 V C -0.153 175.698 176.094 -0.406 0.000 1.035 119 V CA -0.663 61.314 62.300 -0.538 0.000 0.873 119 V CB 1.476 32.657 31.823 -1.070 0.000 0.992 119 V HN 0.847 nan 8.190 nan 0.000 0.428 120 T N 0.076 114.408 114.554 -0.369 0.000 2.909 120 T HA 0.660 5.010 4.350 0.000 0.000 0.299 120 T C -1.249 173.327 174.700 -0.207 0.000 1.073 120 T CA -0.690 61.293 62.100 -0.194 0.000 0.999 120 T CB 1.465 70.289 68.868 -0.075 0.000 1.098 120 T HN 0.454 nan 8.240 nan 0.000 0.477 121 W N 1.190 122.489 121.300 -0.003 0.000 2.449 121 W HA 0.725 5.385 4.660 0.000 0.000 0.331 121 W C -0.543 176.011 176.519 0.058 0.000 1.119 121 W CA -1.078 56.287 57.345 0.033 0.000 1.240 121 W CB 1.396 30.890 29.460 0.057 0.000 1.251 121 W HN 0.492 nan 8.180 nan 0.000 0.576 122 L N 3.256 124.707 121.223 0.381 0.000 2.376 122 L HA 0.486 4.826 4.340 0.000 0.000 0.275 122 L C -0.161 176.811 176.870 0.171 0.000 0.987 122 L CA -1.071 53.901 54.840 0.222 0.000 0.828 122 L CB 1.853 43.999 42.059 0.144 0.000 1.249 122 L HN 0.371 nan 8.230 nan 0.000 0.409 123 R N 4.654 125.179 120.500 0.043 0.000 2.239 123 R HA 0.281 4.621 4.340 0.000 0.000 0.332 123 R C -0.450 175.764 176.300 -0.143 0.000 0.988 123 R CA -0.317 55.648 56.100 -0.224 0.000 0.859 123 R CB 0.328 30.534 30.300 -0.158 0.000 1.148 123 R HN 0.720 nan 8.270 nan 0.000 0.482 124 N N 3.533 122.144 118.700 -0.149 0.000 2.727 124 N HA -0.192 4.548 4.740 0.000 0.000 0.251 124 N C 0.574 176.082 175.510 -0.004 0.000 1.040 124 N CA 1.381 54.400 53.050 -0.052 0.000 0.712 124 N CB -1.215 37.237 38.487 -0.059 0.000 0.912 124 N HN 1.086 nan 8.380 nan 0.000 0.545 125 G N -1.349 107.466 108.800 0.025 0.000 2.220 125 G HA2 -0.381 3.579 3.960 0.000 0.000 0.269 125 G HA3 -0.381 3.579 3.960 0.000 0.000 0.269 125 G C 0.113 175.032 174.900 0.032 0.000 0.977 125 G CA 1.194 46.314 45.100 0.034 0.000 0.634 125 G HN 0.563 nan 8.290 nan 0.000 0.539 126 K N 1.456 121.873 120.400 0.028 0.000 2.207 126 K HA 0.523 4.843 4.320 0.000 0.000 0.255 126 K C -2.377 174.260 176.600 0.062 0.000 0.941 126 K CA -2.142 54.166 56.287 0.036 0.000 0.825 126 K CB 2.409 34.923 32.500 0.024 0.000 1.119 126 K HN 0.013 nan 8.250 nan 0.000 0.430 127 P HA 0.017 nan 4.420 nan 0.000 0.271 127 P C -0.723 176.643 177.300 0.111 0.000 1.216 127 P CA -0.217 62.941 63.100 0.097 0.000 0.771 127 P CB 0.826 32.569 31.700 0.071 0.000 0.864 128 V N 3.712 123.724 119.914 0.163 0.000 2.459 128 V HA 0.295 4.415 4.120 0.000 0.000 0.295 128 V C 1.136 177.322 176.094 0.153 0.000 1.029 128 V CA -0.027 62.362 62.300 0.148 0.000 0.874 128 V CB 1.377 33.299 31.823 0.166 0.000 0.985 128 V HN 0.566 nan 8.190 nan 0.000 0.438 129 T N 0.685 115.304 114.554 0.108 0.000 2.954 129 T HA 0.051 4.401 4.350 0.000 0.000 0.252 129 T C 0.834 175.583 174.700 0.081 0.000 0.983 129 T CA 0.481 62.644 62.100 0.104 0.000 0.941 129 T CB 0.338 69.255 68.868 0.082 0.000 1.141 129 T HN 0.814 nan 8.240 nan 0.000 0.500 130 T N 0.603 115.194 114.554 0.062 0.000 2.799 130 T HA 0.472 4.822 4.350 0.000 0.000 0.296 130 T C 1.549 176.265 174.700 0.026 0.000 0.947 130 T CA 0.378 62.503 62.100 0.042 0.000 1.141 130 T CB 0.731 69.621 68.868 0.036 0.000 0.891 130 T HN 0.416 nan 8.240 nan 0.000 0.533 131 G N 2.164 110.979 108.800 0.026 0.000 2.184 131 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 131 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 131 G C 0.277 175.190 174.900 0.023 0.000 0.975 131 G CA 0.160 45.267 45.100 0.012 0.000 0.642 131 G HN 1.936 nan 8.290 nan 0.000 0.536 132 V N -0.278 119.668 119.914 0.053 0.000 2.811 132 V HA 0.796 4.916 4.120 0.000 0.000 0.302 132 V C 0.355 176.546 176.094 0.161 0.000 1.063 132 V CA 0.412 62.783 62.300 0.118 0.000 1.088 132 V CB 1.488 33.449 31.823 0.231 0.000 0.982 132 V HN 1.781 nan 8.190 nan 0.000 0.485 133 S N 2.467 118.305 115.700 0.230 0.000 2.607 133 S HA 0.817 5.288 4.470 0.000 0.000 0.273 133 S C -0.922 173.802 174.600 0.207 0.000 1.148 133 S CA -0.383 57.936 58.200 0.198 0.000 0.833 133 S CB 2.146 65.444 63.200 0.162 0.000 1.130 133 S HN 1.367 nan 8.310 nan 0.000 0.470 134 E N -0.310 119.920 120.200 0.050 0.000 2.433 134 E HA 0.674 5.024 4.350 0.000 0.000 0.278 134 E C -0.932 175.620 176.600 -0.081 0.000 0.976 134 E CA -1.096 55.156 56.400 -0.246 0.000 0.793 134 E CB 1.587 30.817 29.700 -0.784 0.000 1.311 134 E HN 0.775 nan 8.360 nan 0.000 0.460 135 T N -1.697 112.793 114.554 -0.107 0.000 2.937 135 T HA 0.614 4.964 4.350 0.000 0.000 0.283 135 T C 0.808 175.416 174.700 -0.153 0.000 1.012 135 T CA -0.244 61.861 62.100 0.008 0.000 0.997 135 T CB 1.163 70.136 68.868 0.176 0.000 1.136 135 T HN 0.689 nan 8.240 nan 0.000 0.551 136 V N -1.401 118.422 119.914 -0.152 0.000 3.653 136 V HA 0.587 4.708 4.120 0.000 0.000 0.282 136 V C -0.058 175.917 176.094 -0.198 0.000 0.993 136 V CA -1.175 60.964 62.300 -0.267 0.000 0.986 136 V CB -0.524 31.115 31.823 -0.307 0.000 1.249 136 V HN 0.743 nan 8.190 nan 0.000 0.423 137 F N 1.308 121.329 119.950 0.118 0.000 2.438 137 F HA 0.571 5.099 4.527 0.001 0.000 0.356 137 F C 0.320 176.284 175.800 0.273 0.000 1.099 137 F CA -0.159 57.947 58.000 0.176 0.000 1.185 137 F CB 0.249 39.263 39.000 0.024 0.000 1.115 137 F HN 0.255 nan 8.300 nan 0.000 0.526 138 L N 6.013 127.485 121.223 0.416 0.000 2.322 138 L HA 0.484 4.824 4.340 0.000 0.000 0.279 138 L C -2.114 174.934 176.870 0.296 0.000 1.036 138 L CA -2.211 52.827 54.840 0.331 0.000 0.807 138 L CB 1.290 43.535 42.059 0.310 0.000 1.226 138 L HN 0.359 nan 8.230 nan 0.000 0.433 139 P HA 0.258 nan 4.420 nan 0.000 0.274 139 P C -1.131 176.132 177.300 -0.062 0.000 1.237 139 P CA -0.407 62.696 63.100 0.005 0.000 0.793 139 P CB 1.162 32.869 31.700 0.012 0.000 0.977 140 R N 0.377 120.767 120.500 -0.182 0.000 2.744 140 R HA 0.156 4.496 4.340 0.000 0.000 0.279 140 R C 1.079 177.259 176.300 -0.199 0.000 0.977 140 R CA -0.575 55.426 56.100 -0.166 0.000 0.906 140 R CB 1.331 31.502 30.300 -0.216 0.000 1.197 140 R HN 0.356 nan 8.270 nan 0.000 0.463 141 E N 1.410 121.497 120.200 -0.187 0.000 2.118 141 E HA -0.216 4.134 4.350 0.000 0.000 0.195 141 E C 0.661 176.947 176.600 -0.524 0.000 0.992 141 E CA 2.286 58.533 56.400 -0.253 0.000 0.804 141 E CB 0.027 29.624 29.700 -0.172 0.000 0.741 141 E HN 0.651 nan 8.360 nan 0.000 0.458 142 D N -1.729 118.415 120.400 -0.426 0.000 2.363 142 D HA -0.088 4.552 4.640 0.000 0.000 0.226 142 D C -0.156 175.836 176.300 -0.514 0.000 1.020 142 D CA 0.705 54.422 54.000 -0.472 0.000 0.892 142 D CB -0.595 40.054 40.800 -0.253 0.000 0.900 142 D HN 0.561 nan 8.370 nan 0.000 0.531 143 H N -2.379 116.540 119.070 -0.253 0.000 3.257 143 H HA -0.139 4.417 4.556 0.001 0.000 0.222 143 H C -0.016 174.954 175.328 -0.597 0.000 1.143 143 H CA 0.362 56.190 56.048 -0.366 0.000 1.152 143 H CB -1.823 27.794 29.762 -0.242 0.000 1.188 143 H HN 0.232 nan 8.280 nan 0.000 0.315 144 L N -0.342 120.592 121.223 -0.482 0.000 2.657 144 L HA 0.570 4.910 4.340 0.000 0.000 0.240 144 L C 0.445 176.754 176.870 -0.934 0.000 1.151 144 L CA -0.697 53.796 54.840 -0.579 0.000 0.831 144 L CB 0.352 42.229 42.059 -0.305 0.000 1.539 144 L HN -0.082 nan 8.230 nan 0.000 0.511 145 F N -1.340 118.277 119.950 -0.556 0.000 2.631 145 F HA 0.657 5.184 4.527 0.000 0.000 0.328 145 F C -0.106 175.328 175.800 -0.610 0.000 1.067 145 F CA -0.808 56.854 58.000 -0.563 0.000 0.969 145 F CB 1.569 40.196 39.000 -0.622 0.000 1.332 145 F HN 0.173 nan 8.300 nan 0.000 0.490 146 R N 0.437 120.921 120.500 -0.025 0.000 2.912 146 R HA 0.824 5.164 4.340 0.000 0.000 0.262 146 R C -1.488 174.903 176.300 0.151 0.000 1.057 146 R CA -1.313 54.792 56.100 0.008 0.000 0.981 146 R CB 2.534 32.910 30.300 0.127 0.000 1.201 146 R HN 0.629 nan 8.270 nan 0.000 0.484 147 K N 0.983 121.390 120.400 0.011 0.000 2.622 147 K HA 0.344 4.664 4.320 0.000 0.000 0.273 147 K C -1.934 174.595 176.600 -0.119 0.000 0.957 147 K CA -0.540 55.784 56.287 0.061 0.000 0.861 147 K CB 1.126 33.691 32.500 0.108 0.000 1.405 147 K HN 0.349 nan 8.250 nan 0.000 0.406 148 F N 1.818 121.788 119.950 0.032 0.000 2.520 148 F HA 0.459 4.986 4.527 0.000 0.000 0.322 148 F C -0.300 175.245 175.800 -0.425 0.000 1.103 148 F CA -0.560 57.361 58.000 -0.132 0.000 0.926 148 F CB 1.841 40.699 39.000 -0.237 0.000 1.154 148 F HN 0.457 nan 8.300 nan 0.000 0.453 149 H N 1.175 120.090 119.070 -0.258 0.000 2.538 149 H HA 0.565 5.121 4.556 0.000 0.000 0.353 149 H C -1.456 173.860 175.328 -0.021 0.000 1.109 149 H CA -0.932 55.048 56.048 -0.114 0.000 1.192 149 H CB 1.492 31.201 29.762 -0.088 0.000 1.555 149 H HN 0.478 nan 8.280 nan 0.000 0.518 150 Y N 1.741 122.331 120.300 0.484 0.000 2.485 150 Y HA 0.474 5.024 4.550 0.000 0.000 0.345 150 Y C -0.932 174.959 175.900 -0.016 0.000 0.998 150 Y CA -1.189 57.070 58.100 0.266 0.000 1.059 150 Y CB 1.897 40.418 38.460 0.101 0.000 1.234 150 Y HN 0.377 nan 8.280 nan 0.000 0.461 151 L N 5.127 126.173 121.223 -0.295 0.000 2.504 151 L HA 0.629 4.969 4.340 0.000 0.000 0.265 151 L C -3.144 173.510 176.870 -0.359 0.000 0.975 151 L CA -2.373 52.063 54.840 -0.673 0.000 0.864 151 L CB 1.723 42.721 42.059 -1.769 0.000 1.212 151 L HN 0.261 nan 8.230 nan 0.000 0.416 152 P HA 0.412 nan 4.420 nan 0.000 0.276 152 P C -1.390 175.936 177.300 0.042 0.000 1.243 152 P CA 0.166 63.243 63.100 -0.039 0.000 0.768 152 P CB 0.502 32.171 31.700 -0.052 0.000 0.856 153 F N 2.531 122.335 119.950 -0.243 0.000 2.715 153 F HA 0.733 5.260 4.527 0.000 0.000 0.318 153 F C -2.219 173.518 175.800 -0.103 0.000 1.141 153 F CA -1.882 56.010 58.000 -0.180 0.000 0.950 153 F CB 0.669 39.479 39.000 -0.315 0.000 1.374 153 F HN 0.007 nan 8.300 nan 0.000 0.477 154 L N 3.391 124.503 121.223 -0.186 0.000 2.318 154 L HA 0.666 5.006 4.340 0.000 0.000 0.277 154 L C -2.608 174.178 176.870 -0.140 0.000 1.008 154 L CA -2.256 52.422 54.840 -0.269 0.000 0.846 154 L CB 0.969 42.974 42.059 -0.089 0.000 1.220 154 L HN 0.421 nan 8.230 nan 0.000 0.423 155 P HA 0.244 nan 4.420 nan 0.000 0.267 155 P C -1.164 176.127 177.300 -0.015 0.000 1.201 155 P CA 0.120 63.255 63.100 0.059 0.000 0.775 155 P CB 0.692 32.397 31.700 0.008 0.000 0.854 156 S N -1.253 114.455 115.700 0.013 0.000 2.578 156 S HA 0.289 4.759 4.470 0.000 0.000 0.272 156 S C 0.652 175.207 174.600 -0.074 0.000 1.145 156 S CA -0.041 58.093 58.200 -0.109 0.000 0.835 156 S CB 0.459 63.667 63.200 0.013 0.000 1.104 156 S HN 0.441 nan 8.310 nan 0.000 0.458 157 T N -0.978 113.516 114.554 -0.100 0.000 3.055 157 T HA 0.139 4.489 4.350 0.000 0.000 0.265 157 T C 1.031 175.779 174.700 0.079 0.000 1.111 157 T CA 1.152 63.283 62.100 0.051 0.000 1.118 157 T CB -0.498 68.404 68.868 0.056 0.000 0.909 157 T HN 0.704 nan 8.240 nan 0.000 0.501 158 E N 1.065 121.297 120.200 0.053 0.000 2.102 158 E HA 0.038 4.388 4.350 0.000 0.000 0.190 158 E C 0.089 176.721 176.600 0.055 0.000 0.971 158 E CA 0.333 56.763 56.400 0.049 0.000 0.821 158 E CB 0.109 29.826 29.700 0.029 0.000 0.777 158 E HN 0.536 nan 8.360 nan 0.000 0.460 159 D N 1.433 121.882 120.400 0.081 0.000 2.345 159 D HA 0.135 4.776 4.640 0.000 0.000 0.247 159 D C -0.104 176.234 176.300 0.064 0.000 1.108 159 D CA 0.102 54.120 54.000 0.030 0.000 0.894 159 D CB 1.861 42.709 40.800 0.080 0.000 1.203 159 D HN -0.090 nan 8.370 nan 0.000 0.430 160 V N -0.285 119.562 119.914 -0.112 0.000 2.876 160 V HA 0.683 4.803 4.120 0.000 0.000 0.312 160 V C -1.336 174.635 176.094 -0.205 0.000 1.085 160 V CA -0.817 61.481 62.300 -0.003 0.000 0.945 160 V CB 1.479 33.382 31.823 0.134 0.000 1.017 160 V HN 0.396 nan 8.190 nan 0.000 0.428 161 Y N 0.058 120.400 120.300 0.069 0.000 2.634 161 Y HA 0.828 5.379 4.550 0.000 0.000 0.340 161 Y C -0.358 175.612 175.900 0.117 0.000 1.058 161 Y CA -0.875 57.295 58.100 0.117 0.000 1.081 161 Y CB 2.225 40.745 38.460 0.100 0.000 1.295 161 Y HN 0.722 nan 8.280 nan 0.000 0.487 162 D N 0.043 120.675 120.400 0.386 0.000 2.859 162 D HA 0.228 4.869 4.640 0.000 0.000 0.223 162 D C -1.678 174.735 176.300 0.188 0.000 1.218 162 D CA -0.304 53.857 54.000 0.268 0.000 0.850 162 D CB 2.736 43.665 40.800 0.214 0.000 1.656 162 D HN 0.557 nan 8.370 nan 0.000 0.484 163 c N 2.669 121.261 118.600 -0.015 0.000 2.251 163 c HA 0.484 5.054 4.570 0.000 0.000 0.323 163 c C 0.201 174.129 174.090 -0.270 0.000 1.241 163 c CA -0.584 55.522 56.329 -0.373 0.000 1.601 163 c CB -0.474 41.679 42.510 -0.594 0.000 2.251 163 c HN 0.524 nan 8.230 nan 0.000 0.488 164 R N 5.124 125.462 120.500 -0.269 0.000 2.207 164 R HA 0.653 4.994 4.340 0.000 0.000 0.334 164 R C -1.305 174.829 176.300 -0.276 0.000 1.013 164 R CA -0.224 55.755 56.100 -0.202 0.000 0.858 164 R CB 0.779 31.004 30.300 -0.125 0.000 1.094 164 R HN 0.668 nan 8.270 nan 0.000 0.457 165 V N 4.457 124.216 119.914 -0.258 0.000 2.495 165 V HA 0.342 4.462 4.120 0.000 0.000 0.298 165 V C -0.414 175.541 176.094 -0.232 0.000 1.031 165 V CA -0.711 61.411 62.300 -0.298 0.000 0.871 165 V CB 1.803 33.420 31.823 -0.344 0.000 0.988 165 V HN 0.816 nan 8.190 nan 0.000 0.432 166 E N 3.619 123.674 120.200 -0.241 0.000 2.187 166 E HA 0.579 4.930 4.350 0.000 0.000 0.268 166 E C -1.196 175.260 176.600 -0.239 0.000 0.896 166 E CA -0.625 55.652 56.400 -0.204 0.000 0.766 166 E CB 2.162 31.746 29.700 -0.193 0.000 1.142 166 E HN 0.723 nan 8.360 nan 0.000 0.408 167 H N 2.682 121.554 119.070 -0.329 0.000 3.085 167 H HA 0.043 4.599 4.556 0.000 0.000 0.356 167 H C -0.172 175.023 175.328 -0.221 0.000 1.178 167 H CA -0.615 55.196 56.048 -0.396 0.000 1.214 167 H CB 0.831 30.382 29.762 -0.353 0.000 1.881 167 H HN 0.698 nan 8.280 nan 0.000 0.538 168 W N 2.554 123.592 121.300 -0.438 0.000 2.359 168 W HA -0.080 4.581 4.660 0.001 0.000 0.275 168 W C 1.797 178.311 176.519 -0.009 0.000 1.217 168 W CA 1.557 58.779 57.345 -0.204 0.000 1.196 168 W CB -0.989 28.319 29.460 -0.254 0.000 1.129 168 W HN 0.761 nan 8.180 nan 0.000 0.566 169 G N -0.265 108.791 108.800 0.427 0.000 2.813 169 G HA2 0.136 4.097 3.960 0.000 0.000 0.209 169 G HA3 0.136 4.097 3.960 0.000 0.000 0.209 169 G C 0.423 175.423 174.900 0.167 0.000 1.150 169 G CA -0.200 45.090 45.100 0.316 0.000 0.785 169 G HN -0.006 nan 8.290 nan 0.000 0.535 170 L N 1.026 122.331 121.223 0.137 0.000 2.272 170 L HA 0.315 4.655 4.340 0.000 0.000 0.289 170 L C 0.308 177.203 176.870 0.041 0.000 1.032 170 L CA -0.906 53.963 54.840 0.048 0.000 0.810 170 L CB 1.808 43.866 42.059 -0.002 0.000 1.205 170 L HN -0.071 nan 8.230 nan 0.000 0.422 171 D N 1.240 121.658 120.400 0.029 0.000 2.178 171 D HA -0.080 4.560 4.640 0.000 0.000 0.201 171 D C 0.426 176.733 176.300 0.011 0.000 0.980 171 D CA 1.425 55.440 54.000 0.024 0.000 0.842 171 D CB 0.400 41.209 40.800 0.016 0.000 0.948 171 D HN 0.446 nan 8.370 nan 0.000 0.472 172 E N -0.482 119.717 120.200 -0.003 0.000 2.393 172 E HA 0.393 4.743 4.350 0.000 0.000 0.273 172 E C -2.563 174.017 176.600 -0.033 0.000 0.918 172 E CA -2.068 54.323 56.400 -0.015 0.000 0.773 172 E CB 1.788 31.479 29.700 -0.015 0.000 1.275 172 E HN -0.152 nan 8.360 nan 0.000 0.451 173 P HA 0.073 nan 4.420 nan 0.000 0.268 173 P C -0.578 176.682 177.300 -0.068 0.000 1.204 173 P CA -0.356 62.703 63.100 -0.068 0.000 0.768 173 P CB 0.320 31.980 31.700 -0.066 0.000 0.842 174 L N 5.046 126.214 121.223 -0.092 0.000 2.289 174 L HA 0.427 4.767 4.340 0.000 0.000 0.285 174 L C -1.247 175.570 176.870 -0.087 0.000 1.049 174 L CA -0.269 54.520 54.840 -0.084 0.000 0.804 174 L CB 0.479 42.477 42.059 -0.102 0.000 1.195 174 L HN 0.139 nan 8.230 nan 0.000 0.428 175 L N 5.986 127.180 121.223 -0.049 0.000 2.319 175 L HA 0.521 4.861 4.340 0.000 0.000 0.281 175 L C -0.438 176.444 176.870 0.019 0.000 1.005 175 L CA -0.341 54.486 54.840 -0.022 0.000 0.828 175 L CB 1.348 43.413 42.059 0.010 0.000 1.227 175 L HN 0.410 nan 8.230 nan 0.000 0.415 176 K N 2.114 122.524 120.400 0.018 0.000 2.263 176 K HA 0.356 4.676 4.320 0.000 0.000 0.272 176 K C -0.615 176.090 176.600 0.174 0.000 1.033 176 K CA -0.689 55.642 56.287 0.074 0.000 0.884 176 K CB 1.108 33.624 32.500 0.028 0.000 1.107 176 K HN 0.443 nan 8.250 nan 0.000 0.460 177 H N 1.062 120.198 119.070 0.111 0.000 2.505 177 H HA 0.414 4.970 4.556 0.000 0.000 0.351 177 H C -1.248 174.234 175.328 0.258 0.000 1.151 177 H CA -0.009 56.136 56.048 0.161 0.000 1.339 177 H CB 0.783 30.598 29.762 0.088 0.000 1.483 177 H HN 0.646 nan 8.280 nan 0.000 0.558 178 W N 4.510 125.514 121.300 -0.493 0.000 3.274 178 W HA 0.356 5.016 4.660 0.000 0.000 0.327 178 W C -1.744 174.591 176.519 -0.307 0.000 1.172 178 W CA -0.503 56.695 57.345 -0.245 0.000 1.217 178 W CB 1.218 30.634 29.460 -0.075 0.000 1.376 178 W HN 0.789 nan 8.180 nan 0.000 0.507 179 E N 4.255 123.779 120.200 -1.126 0.000 2.390 179 E HA 0.306 4.657 4.350 0.000 0.000 0.280 179 E C -1.719 174.198 176.600 -1.138 0.000 0.992 179 E CA -1.166 54.743 56.400 -0.818 0.000 0.790 179 E CB 1.701 31.249 29.700 -0.252 0.000 1.248 179 E HN 0.293 nan 8.360 nan 0.000 0.447 180 F N 2.764 122.300 119.950 -0.690 0.000 2.538 180 F HA 0.077 4.604 4.527 0.000 0.000 0.382 180 F C 0.119 175.775 175.800 -0.240 0.000 1.069 180 F CA 0.716 58.502 58.000 -0.356 0.000 1.138 180 F CB 0.435 39.426 39.000 -0.016 0.000 1.068 180 F HN 0.512 nan 8.300 nan 0.000 0.556 181 D N 3.967 123.906 120.400 -0.768 0.000 2.626 181 D HA 0.171 4.811 4.640 0.000 0.000 0.274 181 D C 0.982 176.890 176.300 -0.653 0.000 1.045 181 D CA 0.423 54.095 54.000 -0.547 0.000 0.925 181 D CB 0.016 40.608 40.800 -0.347 0.000 1.260 181 D HN 0.517 nan 8.370 nan 0.000 0.490 182 A N 0.000 122.377 122.820 -0.738 0.000 2.254 182 A HA 0.000 4.320 4.320 0.000 0.000 0.244 182 A CA 0.000 51.742 52.037 -0.492 0.000 0.836 182 A CB 0.000 18.856 19.000 -0.241 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486