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 3ak8_1_G DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 1.838 123.071 121.223 0.017 0.000 2.461 14 L HA 0.300 4.613 4.340 -0.045 0.000 0.272 14 L C 0.301 177.189 176.870 0.029 0.000 1.197 14 L CA -0.162 54.687 54.840 0.014 0.000 0.836 14 L CB 0.553 42.615 42.059 0.004 0.000 1.105 14 L HN 0.008 nan 8.230 nan 0.000 0.477 15 L N 1.995 123.232 121.223 0.023 0.000 2.417 15 L HA 0.164 4.477 4.340 -0.045 0.000 0.268 15 L C -0.186 176.717 176.870 0.056 0.000 1.158 15 L CA -0.346 54.522 54.840 0.047 0.000 0.819 15 L CB 0.307 42.385 42.059 0.031 0.000 1.112 15 L HN 0.408 nan 8.230 nan 0.000 0.458 16 Y N 2.223 122.520 120.300 -0.005 0.000 2.620 16 Y HA 0.157 4.679 4.550 -0.045 0.000 0.330 16 Y C 0.303 176.199 175.900 -0.007 0.000 1.186 16 Y CA 0.522 58.618 58.100 -0.006 0.000 1.467 16 Y CB 0.707 39.164 38.460 -0.005 0.000 1.262 16 Y HN 0.556 nan 8.280 nan 0.000 0.550 17 T N 5.709 119.722 114.554 -0.903 0.000 2.894 17 T HA 0.356 4.678 4.350 -0.045 0.000 0.309 17 T C 0.514 174.667 174.700 -0.912 0.000 1.208 17 T CA -0.832 60.798 62.100 -0.783 0.000 1.016 17 T CB 1.346 70.023 68.868 -0.318 0.000 1.192 17 T HN 0.813 nan 8.240 nan 0.000 0.491 18 R N 1.446 121.616 120.500 -0.551 0.000 2.235 18 R HA 0.091 4.403 4.340 -0.045 0.000 0.213 18 R C 0.934 177.128 176.300 -0.177 0.000 1.059 18 R CA 0.059 55.996 56.100 -0.271 0.000 0.997 18 R CB -0.055 30.189 30.300 -0.094 0.000 0.884 18 R HN 0.474 nan 8.270 nan 0.000 0.462 19 N N 2.400 120.988 118.700 -0.186 0.000 2.411 19 N HA -0.111 4.601 4.740 -0.045 0.000 0.265 19 N C -0.217 175.225 175.510 -0.113 0.000 1.266 19 N CA 0.515 53.490 53.050 -0.125 0.000 0.889 19 N CB 0.790 39.206 38.487 -0.119 0.000 1.069 19 N HN 0.169 nan 8.380 nan 0.000 0.476 20 D N 2.745 123.100 120.400 -0.075 0.000 2.358 20 D HA 0.001 4.614 4.640 -0.045 0.000 0.224 20 D C 0.113 176.386 176.300 -0.044 0.000 1.123 20 D CA -0.323 53.645 54.000 -0.055 0.000 0.833 20 D CB -0.304 40.474 40.800 -0.036 0.000 0.946 20 D HN 0.104 nan 8.370 nan 0.000 0.505 21 V N 1.984 121.868 119.914 -0.051 0.000 2.720 21 V HA -0.019 4.074 4.120 -0.045 0.000 0.307 21 V C 1.269 177.342 176.094 -0.035 0.000 1.071 21 V CA 0.124 62.398 62.300 -0.042 0.000 1.199 21 V CB 0.334 32.128 31.823 -0.049 0.000 0.900 21 V HN 0.483 nan 8.190 nan 0.000 0.494 22 S N 3.425 119.110 115.700 -0.025 0.000 2.573 22 S HA 0.044 4.486 4.470 -0.045 0.000 0.277 22 S C 1.144 175.734 174.600 -0.017 0.000 1.346 22 S CA 0.323 58.512 58.200 -0.018 0.000 1.034 22 S CB 0.738 63.931 63.200 -0.012 0.000 0.879 22 S HN 0.875 nan 8.310 nan 0.000 0.528 23 E N 1.668 121.862 120.200 -0.011 0.000 2.070 23 E HA -0.239 4.083 4.350 -0.045 0.000 0.197 23 E C 2.028 178.624 176.600 -0.006 0.000 1.004 23 E CA 1.858 58.254 56.400 -0.007 0.000 0.805 23 E CB -0.403 29.298 29.700 0.002 0.000 0.744 23 E HN 0.918 nan 8.360 nan 0.000 0.451 24 S N 0.438 116.135 115.700 -0.004 0.000 2.383 24 S HA -0.156 4.287 4.470 -0.045 0.000 0.227 24 S C 1.624 176.222 174.600 -0.005 0.000 1.026 24 S CA 1.261 59.459 58.200 -0.003 0.000 0.981 24 S CB -0.226 62.974 63.200 -0.001 0.000 0.818 24 S HN 0.233 nan 8.310 nan 0.000 0.472 25 D N 1.933 122.328 120.400 -0.009 0.000 2.117 25 D HA -0.027 4.586 4.640 -0.045 0.000 0.197 25 D C 1.985 178.276 176.300 -0.016 0.000 0.987 25 D CA 1.108 55.101 54.000 -0.012 0.000 0.829 25 D CB -0.226 40.564 40.800 -0.017 0.000 0.961 25 D HN 0.523 nan 8.370 nan 0.000 0.460 26 K N 0.790 121.178 120.400 -0.020 0.000 2.032 26 K HA -0.124 4.168 4.320 -0.045 0.000 0.209 26 K C 2.153 178.744 176.600 -0.015 0.000 1.048 26 K CA 1.019 57.292 56.287 -0.025 0.000 0.927 26 K CB 0.034 32.516 32.500 -0.029 0.000 0.712 26 K HN 0.066 nan 8.250 nan 0.000 0.441 27 K N 0.442 120.837 120.400 -0.008 0.000 2.026 27 K HA -0.125 4.168 4.320 -0.045 0.000 0.208 27 K C 2.265 178.868 176.600 0.004 0.000 1.048 27 K CA 1.343 57.629 56.287 -0.001 0.000 0.929 27 K CB -0.196 32.305 32.500 0.001 0.000 0.713 27 K HN 0.138 nan 8.250 nan 0.000 0.439 28 A N 0.916 123.739 122.820 0.005 0.000 1.933 28 A HA -0.158 4.135 4.320 -0.045 0.000 0.218 28 A C 2.203 179.801 177.584 0.023 0.000 1.175 28 A CA 2.075 54.120 52.037 0.013 0.000 0.628 28 A CB -0.887 18.120 19.000 0.012 0.000 0.814 28 A HN 0.280 nan 8.150 nan 0.000 0.444 29 T N -0.548 114.013 114.554 0.012 0.000 2.812 29 T HA -0.073 4.250 4.350 -0.045 0.000 0.264 29 T C 1.871 176.581 174.700 0.018 0.000 1.042 29 T CA 1.357 63.464 62.100 0.011 0.000 1.140 29 T CB -0.391 68.460 68.868 -0.028 0.000 0.870 29 T HN 0.139 nan 8.240 nan 0.000 0.445 30 V N 1.856 121.772 119.914 0.004 0.000 2.332 30 V HA -0.154 3.939 4.120 -0.045 0.000 0.248 30 V C 2.717 178.826 176.094 0.026 0.000 1.055 30 V CA 1.564 63.868 62.300 0.007 0.000 1.038 30 V CB -0.515 31.306 31.823 -0.002 0.000 0.651 30 V HN 0.400 nan 8.190 nan 0.000 0.450 31 E N 0.100 120.317 120.200 0.027 0.000 2.051 31 E HA -0.174 4.149 4.350 -0.045 0.000 0.192 31 E C 2.226 178.855 176.600 0.049 0.000 0.991 31 E CA 1.215 57.633 56.400 0.031 0.000 0.799 31 E CB -0.430 29.284 29.700 0.022 0.000 0.748 31 E HN 0.521 nan 8.360 nan 0.000 0.449 32 L N 0.302 121.573 121.223 0.079 0.000 2.046 32 L HA -0.190 4.123 4.340 -0.045 0.000 0.208 32 L C 2.636 179.624 176.870 0.196 0.000 1.077 32 L CA 0.890 55.806 54.840 0.126 0.000 0.747 32 L CB -0.485 41.713 42.059 0.233 0.000 0.896 32 L HN 0.102 nan 8.230 nan 0.000 0.432 33 L N -0.493 120.859 121.223 0.216 0.000 2.027 33 L HA -0.198 4.114 4.340 -0.045 0.000 0.206 33 L C 2.417 179.341 176.870 0.091 0.000 1.074 33 L CA 1.061 56.022 54.840 0.201 0.000 0.745 33 L CB -0.616 41.479 42.059 0.060 0.000 0.898 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 N N 0.103 118.835 118.700 0.053 0.000 2.166 34 N HA -0.157 4.555 4.740 -0.045 0.000 0.186 34 N C 1.913 177.442 175.510 0.031 0.000 1.019 34 N CA 1.085 54.155 53.050 0.033 0.000 0.856 34 N CB -0.181 38.321 38.487 0.024 0.000 0.993 34 N HN 0.287 nan 8.380 nan 0.000 0.426 35 R N 0.531 121.047 120.500 0.028 0.000 2.091 35 R HA -0.080 4.232 4.340 -0.045 0.000 0.238 35 R C 1.945 178.257 176.300 0.020 0.000 1.136 35 R CA 1.060 57.168 56.100 0.014 0.000 0.959 35 R CB -0.040 30.255 30.300 -0.008 0.000 0.856 35 R HN 0.289 nan 8.270 nan 0.000 0.437 36 Q N 0.069 119.871 119.800 0.003 0.000 2.083 36 Q HA -0.065 4.248 4.340 -0.045 0.000 0.198 36 Q C 2.335 178.367 176.000 0.053 0.000 0.969 36 Q CA 1.023 56.827 55.803 0.003 0.000 0.838 36 Q CB -0.366 28.285 28.738 -0.144 0.000 0.900 36 Q HN 0.182 nan 8.270 nan 0.000 0.436 37 V N 1.412 121.333 119.914 0.011 0.000 2.282 37 V HA -0.276 3.816 4.120 -0.045 0.000 0.249 37 V C 2.354 178.503 176.094 0.092 0.000 1.057 37 V CA 1.617 63.936 62.300 0.032 0.000 1.032 37 V CB -0.598 31.235 31.823 0.016 0.000 0.645 37 V HN 0.249 nan 8.190 nan 0.000 0.447 38 I N 0.395 121.008 120.570 0.072 0.000 2.127 38 I HA -0.349 3.794 4.170 -0.045 0.000 0.241 38 I C 2.821 178.986 176.117 0.081 0.000 1.075 38 I CA 2.287 63.626 61.300 0.065 0.000 1.334 38 I CB -0.451 37.575 38.000 0.043 0.000 1.040 38 I HN 0.509 nan 8.210 nan 0.000 0.405 39 Q N -0.097 119.764 119.800 0.103 0.000 2.172 39 Q HA -0.157 4.155 4.340 -0.045 0.000 0.200 39 Q C 2.115 178.157 176.000 0.069 0.000 0.964 39 Q CA 1.374 57.219 55.803 0.069 0.000 0.855 39 Q CB -0.534 28.226 28.738 0.036 0.000 0.918 39 Q HN 0.319 nan 8.270 nan 0.000 0.444 40 F N 1.550 121.466 119.950 -0.058 0.000 2.186 40 F HA -0.042 4.458 4.527 -0.045 0.000 0.299 40 F C 2.059 177.833 175.800 -0.043 0.000 1.090 40 F CA 0.782 58.748 58.000 -0.056 0.000 1.307 40 F CB -0.155 38.836 39.000 -0.014 0.000 1.019 40 F HN 0.016 nan 8.300 nan 0.000 0.489 41 I N -0.464 120.199 120.570 0.155 0.000 2.179 41 I HA -0.283 3.860 4.170 -0.045 0.000 0.242 41 I C 2.226 178.355 176.117 0.019 0.000 1.088 41 I CA 1.611 62.956 61.300 0.075 0.000 1.357 41 I CB -0.442 37.597 38.000 0.065 0.000 1.051 41 I HN 0.032 nan 8.210 nan 0.000 0.409 42 D N 0.996 121.402 120.400 0.009 0.000 2.117 42 D HA -0.194 4.419 4.640 -0.045 0.000 0.197 42 D C 2.036 178.293 176.300 -0.073 0.000 0.987 42 D CA 1.169 55.158 54.000 -0.018 0.000 0.829 42 D CB -0.053 40.743 40.800 -0.006 0.000 0.961 42 D HN 0.097 nan 8.370 nan 0.000 0.460 43 L N 0.445 121.588 121.223 -0.133 0.000 2.131 43 L HA -0.140 4.173 4.340 -0.045 0.000 0.210 43 L C 2.400 179.153 176.870 -0.196 0.000 1.092 43 L CA 1.975 56.671 54.840 -0.240 0.000 0.759 43 L CB -0.842 40.933 42.059 -0.473 0.000 0.903 43 L HN 0.151 nan 8.230 nan 0.000 0.435 44 S N -1.189 114.435 115.700 -0.126 0.000 2.368 44 S HA -0.200 4.243 4.470 -0.045 0.000 0.225 44 S C 2.035 176.559 174.600 -0.127 0.000 1.030 44 S CA 1.476 59.622 58.200 -0.091 0.000 0.999 44 S CB -0.875 62.312 63.200 -0.023 0.000 0.844 44 S HN 0.479 nan 8.310 nan 0.000 0.459 45 L N 0.556 121.718 121.223 -0.102 0.000 2.056 45 L HA 0.037 4.350 4.340 -0.045 0.000 0.207 45 L C 2.670 179.423 176.870 -0.195 0.000 1.078 45 L CA 1.278 56.052 54.840 -0.109 0.000 0.749 45 L CB -0.576 41.464 42.059 -0.033 0.000 0.901 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 I N -0.483 119.965 120.570 -0.203 0.000 2.286 46 I HA -0.269 3.874 4.170 -0.045 0.000 0.248 46 I C 2.485 178.352 176.117 -0.417 0.000 1.115 46 I CA 1.343 62.431 61.300 -0.354 0.000 1.392 46 I CB -0.410 37.421 38.000 -0.282 0.000 1.065 46 I HN 0.258 nan 8.210 nan 0.000 0.418 47 T N 0.604 115.007 114.554 -0.251 0.000 2.708 47 T HA -0.158 4.165 4.350 -0.045 0.000 0.266 47 T C 1.989 176.460 174.700 -0.382 0.000 1.037 47 T CA 1.119 63.104 62.100 -0.191 0.000 1.146 47 T CB -0.072 68.766 68.868 -0.051 0.000 0.865 47 T HN 0.193 nan 8.240 nan 0.000 0.435 48 K N 0.859 120.941 120.400 -0.531 0.000 2.057 48 K HA -0.056 4.237 4.320 -0.045 0.000 0.206 48 K C 2.462 178.393 176.600 -1.115 0.000 1.050 48 K CA 1.092 56.807 56.287 -0.953 0.000 0.935 48 K CB -0.447 31.401 32.500 -1.086 0.000 0.715 48 K HN 0.274 nan 8.250 nan 0.000 0.439 49 Q N 1.073 120.461 119.800 -0.686 0.000 2.096 49 Q HA -0.165 4.147 4.340 -0.045 0.000 0.208 49 Q C 1.840 177.741 176.000 -0.164 0.000 0.993 49 Q CA 2.388 58.039 55.803 -0.253 0.000 0.862 49 Q CB -0.406 28.240 28.738 -0.153 0.000 0.915 49 Q HN 0.288 nan 8.270 nan 0.000 0.416 50 A N -0.733 121.897 122.820 -0.316 0.000 1.898 50 A HA -0.200 4.093 4.320 -0.045 0.000 0.216 50 A C 1.994 179.387 177.584 -0.319 0.000 1.181 50 A CA 1.772 53.623 52.037 -0.309 0.000 0.620 50 A CB -1.117 17.785 19.000 -0.164 0.000 0.819 50 A HN 0.790 nan 8.150 nan 0.000 0.442 51 H N -2.292 116.557 119.070 -0.370 0.000 2.387 51 H HA -0.190 4.343 4.556 -0.038 0.000 0.299 51 H C 1.750 177.121 175.328 0.072 0.000 1.090 51 H CA 2.020 57.905 56.048 -0.271 0.000 1.332 51 H CB -0.215 29.248 29.762 -0.499 0.000 1.386 51 H HN 0.580 nan 8.280 nan 0.000 0.516 52 W N 0.742 122.052 121.300 0.017 0.000 2.418 52 W HA 0.010 4.647 4.660 -0.038 0.000 0.292 52 W C 1.026 177.580 176.519 0.058 0.000 1.213 52 W CA 1.013 58.378 57.345 0.033 0.000 1.283 52 W CB -0.707 28.808 29.460 0.092 0.000 1.119 52 W HN 0.398 nan 8.180 nan 0.000 0.542 53 N N -0.619 118.228 118.700 0.245 0.000 2.214 53 N HA 0.077 4.789 4.740 -0.045 0.000 0.214 53 N C 0.355 175.991 175.510 0.210 0.000 1.132 53 N CA -0.184 53.010 53.050 0.239 0.000 0.856 53 N CB 0.089 38.737 38.487 0.269 0.000 1.020 53 N HN -0.043 nan 8.380 nan 0.000 0.509 54 M N 0.407 120.062 119.600 0.093 0.000 2.342 54 M HA 0.515 4.968 4.480 -0.045 0.000 0.332 54 M C -0.359 176.105 176.300 0.274 0.000 1.166 54 M CA -0.552 54.869 55.300 0.201 0.000 1.086 54 M CB 1.422 34.074 32.600 0.087 0.000 1.541 54 M HN -0.088 nan 8.290 nan 0.000 0.462 55 R N 1.054 121.689 120.500 0.225 0.000 2.663 55 R HA 0.937 5.250 4.340 -0.045 0.000 0.267 55 R C -0.662 175.693 176.300 0.092 0.000 1.038 55 R CA -0.484 55.625 56.100 0.014 0.000 0.886 55 R CB 1.369 31.593 30.300 -0.126 0.000 1.249 55 R HN 1.203 nan 8.270 nan 0.000 0.463 56 G N 0.310 109.139 108.800 0.047 0.000 2.298 56 G HA2 0.324 4.257 3.960 -0.045 0.000 0.309 56 G HA3 0.324 4.257 3.960 -0.045 0.000 0.309 56 G C -1.110 173.844 174.900 0.089 0.000 1.279 56 G CA -0.475 44.660 45.100 0.060 0.000 1.042 56 G HN 0.922 nan 8.290 nan 0.000 0.480 57 A N -0.213 122.647 122.820 0.066 0.000 2.565 57 A HA 0.473 4.766 4.320 -0.045 0.000 0.237 57 A C 1.309 178.936 177.584 0.071 0.000 1.053 57 A CA 1.759 53.830 52.037 0.056 0.000 0.755 57 A CB -0.256 18.765 19.000 0.034 0.000 0.980 57 A HN 2.537 nan 8.150 nan 0.000 0.506 58 N N 0.072 118.807 118.700 0.058 0.000 2.741 58 N HA -0.245 4.468 4.740 -0.045 0.000 0.250 58 N C 0.061 175.600 175.510 0.047 0.000 1.115 58 N CA 1.460 54.527 53.050 0.028 0.000 0.724 58 N CB -1.896 36.585 38.487 -0.010 0.000 1.090 58 N HN 0.823 nan 8.380 nan 0.000 0.558 59 F N 0.573 120.505 119.950 -0.031 0.000 2.069 59 F HA -0.092 4.418 4.527 -0.029 0.000 0.298 59 F C 2.047 177.829 175.800 -0.031 0.000 1.113 59 F CA 1.974 59.952 58.000 -0.035 0.000 1.214 59 F CB -0.554 38.411 39.000 -0.058 0.000 0.978 59 F HN 0.220 nan 8.300 nan 0.000 0.474 60 I N 0.834 121.286 120.570 -0.196 0.000 2.315 60 I HA -0.093 4.050 4.170 -0.045 0.000 0.248 60 I C 2.348 178.297 176.117 -0.281 0.000 1.117 60 I CA 1.670 62.751 61.300 -0.366 0.000 1.404 60 I CB -1.025 36.954 38.000 -0.036 0.000 1.071 60 I HN 0.221 nan 8.210 nan 0.000 0.419 61 A N -0.617 122.090 122.820 -0.188 0.000 1.929 61 A HA -0.084 4.209 4.320 -0.045 0.000 0.216 61 A C 2.341 179.782 177.584 -0.238 0.000 1.176 61 A CA 1.773 53.700 52.037 -0.184 0.000 0.628 61 A CB -1.036 17.872 19.000 -0.154 0.000 0.816 61 A HN 0.297 nan 8.150 nan 0.000 0.444 62 V N -0.571 119.197 119.914 -0.242 0.000 2.379 62 V HA -0.245 3.848 4.120 -0.045 0.000 0.245 62 V C 2.434 178.355 176.094 -0.288 0.000 1.044 62 V CA 2.358 64.507 62.300 -0.252 0.000 1.036 62 V CB -0.981 30.744 31.823 -0.164 0.000 0.664 62 V HN 0.855 nan 8.190 nan 0.000 0.453 63 H N 0.792 119.570 119.070 -0.486 0.000 2.319 63 H HA -0.210 4.323 4.556 -0.038 0.000 0.297 63 H C 2.265 177.470 175.328 -0.205 0.000 1.097 63 H CA 2.467 58.238 56.048 -0.463 0.000 1.285 63 H CB 0.026 29.166 29.762 -1.036 0.000 1.368 63 H HN 0.530 nan 8.280 nan 0.000 0.495 64 E N -0.252 119.799 120.200 -0.248 0.000 2.107 64 E HA -0.166 4.157 4.350 -0.045 0.000 0.191 64 E C 2.375 178.773 176.600 -0.337 0.000 0.982 64 E CA 0.928 57.184 56.400 -0.240 0.000 0.809 64 E CB -0.117 29.497 29.700 -0.144 0.000 0.756 64 E HN 0.552 nan 8.360 nan 0.000 0.459 65 M N 0.868 120.227 119.600 -0.400 0.000 2.108 65 M HA -0.202 4.251 4.480 -0.045 0.000 0.261 65 M C 1.991 177.697 176.300 -0.990 0.000 1.066 65 M CA 1.540 56.480 55.300 -0.599 0.000 1.107 65 M CB -0.022 32.232 32.600 -0.577 0.000 1.356 65 M HN 0.110 nan 8.290 nan 0.000 0.406 66 L N -0.196 120.536 121.223 -0.819 0.000 2.141 66 L HA -0.213 4.100 4.340 -0.045 0.000 0.209 66 L C 1.969 178.472 176.870 -0.612 0.000 1.094 66 L CA 1.260 55.635 54.840 -0.774 0.000 0.763 66 L CB -0.893 40.899 42.059 -0.444 0.000 0.908 66 L HN 0.347 nan 8.230 nan 0.000 0.437 67 D N 0.277 120.317 120.400 -0.600 0.000 2.117 67 D HA -0.154 4.459 4.640 -0.045 0.000 0.197 67 D C 2.180 178.280 176.300 -0.333 0.000 0.987 67 D CA 1.450 55.122 54.000 -0.547 0.000 0.829 67 D CB -0.043 40.481 40.800 -0.460 0.000 0.961 67 D HN 0.218 nan 8.370 nan 0.000 0.460 68 G N -0.704 107.908 108.800 -0.315 0.000 2.408 68 G HA2 -0.229 3.704 3.960 -0.045 0.000 0.217 68 G HA3 -0.229 3.704 3.960 -0.045 0.000 0.217 68 G C 1.295 176.153 174.900 -0.069 0.000 1.150 68 G CA 0.362 45.364 45.100 -0.163 0.000 0.776 68 G HN 0.198 nan 8.290 nan 0.000 0.542 69 F N 1.375 121.075 119.950 -0.415 0.000 2.126 69 F HA -0.021 4.480 4.527 -0.043 0.000 0.299 69 F C 2.630 178.305 175.800 -0.208 0.000 1.096 69 F CA 1.069 58.716 58.000 -0.588 0.000 1.255 69 F CB -0.988 37.653 39.000 -0.599 0.000 0.997 69 F HN 0.140 nan 8.300 nan 0.000 0.479 70 R N 0.646 121.146 120.500 0.000 0.000 2.091 70 R HA -0.144 4.169 4.340 -0.045 0.000 0.238 70 R C 1.941 178.252 176.300 0.019 0.000 1.136 70 R CA 2.289 58.371 56.100 -0.029 0.000 0.959 70 R CB -1.269 28.931 30.300 -0.167 0.000 0.856 70 R HN 0.200 nan 8.270 nan 0.000 0.437 71 T N 0.208 114.765 114.554 0.006 0.000 2.746 71 T HA -0.058 4.265 4.350 -0.045 0.000 0.267 71 T C 1.796 176.551 174.700 0.091 0.000 1.039 71 T CA 1.471 63.590 62.100 0.031 0.000 1.142 71 T CB -0.480 68.394 68.868 0.010 0.000 0.866 71 T HN 0.448 nan 8.240 nan 0.000 0.444 72 A N 1.194 124.119 122.820 0.176 0.000 1.898 72 A HA 0.084 4.376 4.320 -0.045 0.000 0.216 72 A C 2.303 180.102 177.584 0.360 0.000 1.181 72 A CA 0.983 53.189 52.037 0.281 0.000 0.620 72 A CB -0.797 18.547 19.000 0.573 0.000 0.819 72 A HN 0.455 nan 8.150 nan 0.000 0.442 73 L N 0.073 121.519 121.223 0.371 0.000 2.042 73 L HA -0.200 4.113 4.340 -0.045 0.000 0.210 73 L C 3.034 180.104 176.870 0.332 0.000 1.076 73 L CA 1.961 57.034 54.840 0.388 0.000 0.749 73 L CB -0.983 41.189 42.059 0.188 0.000 0.893 73 L HN 0.670 nan 8.230 nan 0.000 0.432 74 T N -4.385 110.278 114.554 0.181 0.000 2.857 74 T HA -0.144 4.179 4.350 -0.045 0.000 0.266 74 T C 1.499 176.248 174.700 0.081 0.000 1.048 74 T CA 1.081 63.252 62.100 0.119 0.000 1.139 74 T CB -0.312 68.595 68.868 0.065 0.000 0.874 74 T HN 0.173 nan 8.240 nan 0.000 0.455 75 D N 0.956 121.382 120.400 0.043 0.000 2.104 75 D HA -0.114 4.499 4.640 -0.045 0.000 0.194 75 D C 2.210 178.465 176.300 -0.075 0.000 0.994 75 D CA 1.245 55.215 54.000 -0.051 0.000 0.830 75 D CB -0.456 40.266 40.800 -0.130 0.000 0.959 75 D HN 0.508 nan 8.370 nan 0.000 0.452 76 H N 0.159 119.278 119.070 0.082 0.000 2.357 76 H HA -0.053 4.476 4.556 -0.046 0.000 0.301 76 H C 2.367 177.636 175.328 -0.099 0.000 1.082 76 H CA 1.075 57.128 56.048 0.009 0.000 1.342 76 H CB -0.308 29.507 29.762 0.089 0.000 1.389 76 H HN 0.199 nan 8.280 nan 0.000 0.511 77 L N 0.240 121.515 121.223 0.086 0.000 2.141 77 L HA -0.046 4.267 4.340 -0.045 0.000 0.209 77 L C 1.626 178.487 176.870 -0.014 0.000 1.094 77 L CA 1.708 56.531 54.840 -0.029 0.000 0.763 77 L CB -0.449 41.658 42.059 0.080 0.000 0.908 77 L HN -0.157 nan 8.230 nan 0.000 0.437 78 D N 0.448 120.852 120.400 0.008 0.000 2.123 78 D HA -0.160 4.452 4.640 -0.045 0.000 0.196 78 D C 2.180 178.463 176.300 -0.028 0.000 0.992 78 D CA 2.027 56.022 54.000 -0.008 0.000 0.833 78 D CB -0.445 40.351 40.800 -0.007 0.000 0.954 78 D HN 0.444 nan 8.370 nan 0.000 0.455 79 T N 0.665 115.198 114.554 -0.036 0.000 2.720 79 T HA -0.135 4.188 4.350 -0.045 0.000 0.268 79 T C 2.117 176.774 174.700 -0.071 0.000 1.037 79 T CA 1.046 63.116 62.100 -0.050 0.000 1.144 79 T CB -0.139 68.704 68.868 -0.041 0.000 0.864 79 T HN 0.165 nan 8.240 nan 0.000 0.444 80 M N 0.676 120.228 119.600 -0.079 0.000 2.156 80 M HA 0.032 4.485 4.480 -0.045 0.000 0.264 80 M C 2.865 179.125 176.300 -0.068 0.000 1.067 80 M CA 1.336 56.578 55.300 -0.098 0.000 1.131 80 M CB -0.434 32.106 32.600 -0.101 0.000 1.368 80 M HN 0.299 nan 8.290 nan 0.000 0.416 81 A N 0.491 123.283 122.820 -0.046 0.000 1.908 81 A HA -0.198 4.095 4.320 -0.045 0.000 0.218 81 A C 1.927 179.490 177.584 -0.034 0.000 1.181 81 A CA 1.854 53.874 52.037 -0.028 0.000 0.627 81 A CB -0.729 18.262 19.000 -0.014 0.000 0.818 81 A HN 0.529 nan 8.150 nan 0.000 0.445 82 E N -1.172 119.004 120.200 -0.040 0.000 2.106 82 E HA -0.202 4.120 4.350 -0.045 0.000 0.192 82 E C 2.287 178.856 176.600 -0.053 0.000 0.984 82 E CA 1.144 57.520 56.400 -0.041 0.000 0.806 82 E CB -0.098 29.578 29.700 -0.040 0.000 0.750 82 E HN 0.470 nan 8.360 nan 0.000 0.458 83 R N 1.192 121.649 120.500 -0.071 0.000 2.075 83 R HA -0.068 4.245 4.340 -0.045 0.000 0.232 83 R C 1.980 178.234 176.300 -0.076 0.000 1.126 83 R CA 1.567 57.613 56.100 -0.090 0.000 0.963 83 R CB -0.615 29.604 30.300 -0.136 0.000 0.858 83 R HN 0.130 nan 8.270 nan 0.000 0.435 84 A N -0.290 122.493 122.820 -0.062 0.000 1.902 84 A HA -0.096 4.197 4.320 -0.045 0.000 0.217 84 A C 2.278 179.839 177.584 -0.037 0.000 1.181 84 A CA 1.798 53.809 52.037 -0.043 0.000 0.623 84 A CB -0.663 18.322 19.000 -0.025 0.000 0.818 84 A HN 0.187 nan 8.150 nan 0.000 0.443 85 V N -0.245 119.649 119.914 -0.035 0.000 2.515 85 V HA -0.278 3.815 4.120 -0.045 0.000 0.250 85 V C 2.528 178.598 176.094 -0.040 0.000 1.058 85 V CA 2.090 64.372 62.300 -0.030 0.000 1.064 85 V CB -0.899 30.911 31.823 -0.023 0.000 0.675 85 V HN 0.638 nan 8.190 nan 0.000 0.461 86 Q N -0.280 119.490 119.800 -0.049 0.000 2.226 86 Q HA -0.069 4.244 4.340 -0.045 0.000 0.204 86 Q C 1.826 177.786 176.000 -0.068 0.000 0.975 86 Q CA 1.207 56.974 55.803 -0.059 0.000 0.866 86 Q CB -0.128 28.572 28.738 -0.063 0.000 0.915 86 Q HN 0.539 nan 8.270 nan 0.000 0.440 87 L N -0.974 120.212 121.223 -0.062 0.000 2.629 87 L HA 0.200 4.513 4.340 -0.045 0.000 0.230 87 L C 0.949 177.787 176.870 -0.054 0.000 1.151 87 L CA 0.324 55.127 54.840 -0.062 0.000 0.924 87 L CB 0.069 42.094 42.059 -0.057 0.000 1.137 87 L HN 0.422 nan 8.230 nan 0.000 0.457 88 G N -0.435 108.335 108.800 -0.050 0.000 2.175 88 G HA2 -0.217 3.716 3.960 -0.045 0.000 0.244 88 G HA3 -0.217 3.716 3.960 -0.045 0.000 0.244 88 G C 0.543 175.432 174.900 -0.018 0.000 0.982 88 G CA -0.202 44.877 45.100 -0.036 0.000 0.641 88 G HN 0.506 nan 8.290 nan 0.000 0.527 89 G N -1.106 107.683 108.800 -0.019 0.000 2.557 89 G HA2 0.616 4.548 3.960 -0.045 0.000 0.292 89 G HA3 0.616 4.548 3.960 -0.045 0.000 0.292 89 G C -0.254 174.643 174.900 -0.006 0.000 1.237 89 G CA 0.050 45.144 45.100 -0.010 0.000 0.978 89 G HN 0.922 nan 8.290 nan 0.000 0.498 90 V N 0.797 120.710 119.914 -0.000 0.000 2.347 90 V HA 0.556 4.649 4.120 -0.045 0.000 0.280 90 V C 0.703 176.799 176.094 0.003 0.000 1.021 90 V CA -0.772 61.529 62.300 0.002 0.000 0.847 90 V CB 0.877 32.703 31.823 0.006 0.000 0.990 90 V HN 0.999 nan 8.190 nan 0.000 0.444 91 A N 6.662 129.482 122.820 0.001 0.000 2.409 91 A HA 0.679 4.972 4.320 -0.045 0.000 0.262 91 A C -0.426 177.163 177.584 0.009 0.000 1.113 91 A CA -0.130 51.909 52.037 0.003 0.000 0.790 91 A CB 0.024 19.023 19.000 -0.001 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 3.026 124.257 121.223 0.013 0.000 2.294 92 L HA 0.599 4.912 4.340 -0.045 0.000 0.283 92 L C 0.946 177.829 176.870 0.022 0.000 1.015 92 L CA -0.075 54.776 54.840 0.017 0.000 0.831 92 L CB 1.896 43.965 42.059 0.017 0.000 1.217 92 L HN 0.884 nan 8.230 nan 0.000 0.420 93 G N 0.591 109.404 108.800 0.023 0.000 4.530 93 G HA2 0.088 4.021 3.960 -0.045 0.000 0.284 93 G HA3 0.088 4.021 3.960 -0.045 0.000 0.284 93 G C 0.252 175.169 174.900 0.028 0.000 1.008 93 G CA 0.033 45.150 45.100 0.028 0.000 0.770 93 G HN 0.501 nan 8.290 nan 0.000 0.424 94 T N -2.659 111.910 114.554 0.026 0.000 2.882 94 T HA 0.362 4.684 4.350 -0.045 0.000 0.287 94 T C 1.574 176.291 174.700 0.028 0.000 1.014 94 T CA 0.472 62.587 62.100 0.026 0.000 1.049 94 T CB 1.602 70.483 68.868 0.023 0.000 1.001 94 T HN -0.143 nan 8.240 nan 0.000 0.525 95 T N 1.513 116.085 114.554 0.030 0.000 2.759 95 T HA -0.151 4.171 4.350 -0.045 0.000 0.269 95 T C 2.027 176.744 174.700 0.029 0.000 1.042 95 T CA 1.742 63.862 62.100 0.032 0.000 1.140 95 T CB -0.349 68.539 68.868 0.034 0.000 0.864 95 T HN 0.643 nan 8.240 nan 0.000 0.455 96 Q N 0.403 120.219 119.800 0.026 0.000 2.079 96 Q HA 0.009 4.321 4.340 -0.045 0.000 0.200 96 Q C 2.523 178.537 176.000 0.023 0.000 0.974 96 Q CA 0.863 56.680 55.803 0.024 0.000 0.840 96 Q CB -0.698 28.052 28.738 0.021 0.000 0.898 96 Q HN 0.350 nan 8.270 nan 0.000 0.430 97 V N 0.539 120.466 119.914 0.023 0.000 2.295 97 V HA -0.228 3.865 4.120 -0.045 0.000 0.246 97 V C 1.984 178.093 176.094 0.024 0.000 1.049 97 V CA 1.300 63.613 62.300 0.022 0.000 1.024 97 V CB -0.530 31.306 31.823 0.022 0.000 0.648 97 V HN 0.347 nan 8.190 nan 0.000 0.447 98 I N 0.882 121.468 120.570 0.027 0.000 2.179 98 I HA -0.233 3.909 4.170 -0.045 0.000 0.242 98 I C 2.374 178.508 176.117 0.028 0.000 1.088 98 I CA 2.071 63.388 61.300 0.029 0.000 1.357 98 I CB -1.740 36.279 38.000 0.032 0.000 1.051 98 I HN 0.438 nan 8.210 nan 0.000 0.409 99 N N 0.686 119.403 118.700 0.029 0.000 2.104 99 N HA -0.206 4.507 4.740 -0.045 0.000 0.190 99 N C 2.070 177.595 175.510 0.025 0.000 1.024 99 N CA 1.896 54.963 53.050 0.029 0.000 0.853 99 N CB -0.070 38.435 38.487 0.030 0.000 1.008 99 N HN 0.210 nan 8.380 nan 0.000 0.424 100 S N -0.901 114.813 115.700 0.022 0.000 2.368 100 S HA 0.020 4.462 4.470 -0.045 0.000 0.224 100 S C 1.346 175.956 174.600 0.018 0.000 1.029 100 S CA 0.909 59.120 58.200 0.019 0.000 0.988 100 S CB -0.077 63.134 63.200 0.018 0.000 0.838 100 S HN 0.236 nan 8.310 nan 0.000 0.462 101 K N 0.913 121.325 120.400 0.019 0.000 2.355 101 K HA 0.206 4.498 4.320 -0.045 0.000 0.198 101 K C 0.626 177.236 176.600 0.017 0.000 1.039 101 K CA 0.056 56.353 56.287 0.017 0.000 1.075 101 K CB -0.252 32.258 32.500 0.018 0.000 0.870 101 K HN 0.329 nan 8.250 nan 0.000 0.540 102 T N 3.794 118.360 114.554 0.020 0.000 2.916 102 T HA 0.096 4.419 4.350 -0.045 0.000 0.303 102 T C -1.561 173.148 174.700 0.014 0.000 1.025 102 T CA -1.131 60.980 62.100 0.018 0.000 1.142 102 T CB 0.854 69.734 68.868 0.021 0.000 0.947 102 T HN 0.004 nan 8.240 nan 0.000 0.544 103 P HA 0.177 nan 4.420 nan 0.000 0.245 103 P C 0.012 177.317 177.300 0.008 0.000 1.206 103 P CA 0.149 63.253 63.100 0.005 0.000 0.781 103 P CB 0.162 31.860 31.700 -0.002 0.000 0.994 104 L N 0.811 122.040 121.223 0.012 0.000 2.331 104 L HA 0.275 4.588 4.340 -0.045 0.000 0.278 104 L C 0.989 177.883 176.870 0.039 0.000 1.106 104 L CA -0.765 54.088 54.840 0.022 0.000 0.824 104 L CB 0.582 42.651 42.059 0.016 0.000 1.142 104 L HN -0.123 nan 8.230 nan 0.000 0.443 105 K N 2.377 122.803 120.400 0.044 0.000 2.448 105 K HA 0.012 4.305 4.320 -0.045 0.000 0.278 105 K C 0.340 176.982 176.600 0.070 0.000 1.009 105 K CA -0.135 56.178 56.287 0.043 0.000 0.995 105 K CB 0.722 33.239 32.500 0.029 0.000 0.917 105 K HN 0.592 nan 8.250 nan 0.000 0.481 106 S N 3.523 119.259 115.700 0.060 0.000 2.593 106 S HA -0.153 4.290 4.470 -0.045 0.000 0.300 106 S C -0.653 174.011 174.600 0.107 0.000 1.267 106 S CA -0.146 58.105 58.200 0.084 0.000 1.065 106 S CB -0.047 63.187 63.200 0.057 0.000 0.807 106 S HN 0.457 nan 8.310 nan 0.000 0.499 107 Y N 7.260 127.579 120.300 0.032 0.000 2.359 107 Y HA 0.377 4.899 4.550 -0.048 0.000 0.330 107 Y C -1.672 174.248 175.900 0.034 0.000 1.143 107 Y CA -1.929 56.194 58.100 0.039 0.000 1.318 107 Y CB 0.601 39.094 38.460 0.056 0.000 1.234 107 Y HN 0.538 nan 8.280 nan 0.000 0.522 108 P HA 0.027 nan 4.420 nan 0.000 0.268 108 P C -0.089 177.189 177.300 -0.038 0.000 1.204 108 P CA 0.271 63.246 63.100 -0.209 0.000 0.768 108 P CB 1.140 32.642 31.700 -0.330 0.000 0.842 109 L N 1.585 122.819 121.223 0.019 0.000 2.607 109 L HA 0.069 4.382 4.340 -0.045 0.000 0.228 109 L C 0.927 177.805 176.870 0.014 0.000 1.123 109 L CA 0.470 55.359 54.840 0.081 0.000 0.890 109 L CB -0.259 41.854 42.059 0.091 0.000 1.103 109 L HN 0.379 nan 8.230 nan 0.000 0.468 110 D N 0.279 120.643 120.400 -0.060 0.000 2.501 110 D HA 0.121 4.734 4.640 -0.045 0.000 0.224 110 D C 0.441 176.617 176.300 -0.206 0.000 1.202 110 D CA -0.245 53.706 54.000 -0.081 0.000 0.829 110 D CB -0.185 40.609 40.800 -0.010 0.000 1.023 110 D HN 0.321 nan 8.370 nan 0.000 0.499 111 I N -2.865 117.503 120.570 -0.337 0.000 2.577 111 I HA 0.570 4.713 4.170 -0.045 0.000 0.305 111 I C 0.060 175.830 176.117 -0.578 0.000 0.986 111 I CA -0.771 60.285 61.300 -0.407 0.000 1.189 111 I CB 1.584 39.297 38.000 -0.478 0.000 1.355 111 I HN -0.273 nan 8.210 nan 0.000 0.476 112 H N 0.569 119.643 119.070 0.007 0.000 2.602 112 H HA 0.206 4.737 4.556 -0.042 0.000 0.222 112 H C 0.409 175.879 175.328 0.235 0.000 0.886 112 H CA -0.247 55.920 56.048 0.197 0.000 1.008 112 H CB 0.229 30.059 29.762 0.114 0.000 1.380 112 H HN 0.610 nan 8.280 nan 0.000 0.417 113 N N 1.748 120.580 118.700 0.220 0.000 2.454 113 N HA -0.074 4.639 4.740 -0.045 0.000 0.254 113 N C 1.408 177.062 175.510 0.240 0.000 1.228 113 N CA 0.247 53.404 53.050 0.180 0.000 0.900 113 N CB 1.287 39.829 38.487 0.092 0.000 1.089 113 N HN 0.017 nan 8.380 nan 0.000 0.449 114 V N 3.264 123.312 119.914 0.223 0.000 2.324 114 V HA -0.257 3.835 4.120 -0.045 0.000 0.250 114 V C 2.353 178.544 176.094 0.161 0.000 1.060 114 V CA 1.627 64.056 62.300 0.214 0.000 1.042 114 V CB -0.427 31.491 31.823 0.158 0.000 0.650 114 V HN 0.664 nan 8.190 nan 0.000 0.450 115 Q N -0.514 119.349 119.800 0.105 0.000 2.079 115 Q HA -0.192 4.120 4.340 -0.045 0.000 0.200 115 Q C 2.089 178.125 176.000 0.060 0.000 0.974 115 Q CA 1.611 57.456 55.803 0.069 0.000 0.840 115 Q CB -0.572 28.193 28.738 0.044 0.000 0.898 115 Q HN 0.640 nan 8.270 nan 0.000 0.430 116 D N -0.082 120.340 120.400 0.036 0.000 2.104 116 D HA -0.142 4.471 4.640 -0.045 0.000 0.194 116 D C 1.899 178.179 176.300 -0.034 0.000 0.994 116 D CA 1.203 55.181 54.000 -0.037 0.000 0.830 116 D CB -0.378 40.353 40.800 -0.116 0.000 0.959 116 D HN 0.443 nan 8.370 nan 0.000 0.452 117 H N -0.016 119.100 119.070 0.077 0.000 2.352 117 H HA 0.001 4.529 4.556 -0.046 0.000 0.299 117 H C 2.248 177.656 175.328 0.133 0.000 1.097 117 H CA 0.716 56.852 56.048 0.146 0.000 1.311 117 H CB -0.090 29.772 29.762 0.167 0.000 1.377 117 H HN 0.055 nan 8.280 nan 0.000 0.504 118 L N 0.353 121.694 121.223 0.198 0.000 2.083 118 L HA -0.214 4.099 4.340 -0.045 0.000 0.209 118 L C 2.120 179.050 176.870 0.100 0.000 1.083 118 L CA 1.446 56.354 54.840 0.114 0.000 0.752 118 L CB -0.207 41.890 42.059 0.064 0.000 0.899 118 L HN 0.268 nan 8.230 nan 0.000 0.433 119 K N -0.693 119.757 120.400 0.083 0.000 2.062 119 K HA -0.117 4.175 4.320 -0.045 0.000 0.205 119 K C 2.082 178.728 176.600 0.076 0.000 1.051 119 K CA 0.841 57.164 56.287 0.061 0.000 0.941 119 K CB -0.003 32.514 32.500 0.029 0.000 0.719 119 K HN 0.168 nan 8.250 nan 0.000 0.440 120 E N 1.158 121.407 120.200 0.082 0.000 2.072 120 E HA -0.125 4.197 4.350 -0.045 0.000 0.191 120 E C 2.137 178.905 176.600 0.280 0.000 0.985 120 E CA 0.936 57.396 56.400 0.100 0.000 0.801 120 E CB -0.237 29.405 29.700 -0.097 0.000 0.750 120 E HN 0.273 nan 8.360 nan 0.000 0.452 121 L N 0.655 122.088 121.223 0.350 0.000 2.042 121 L HA -0.191 4.122 4.340 -0.045 0.000 0.210 121 L C 2.556 179.581 176.870 0.258 0.000 1.076 121 L CA 1.309 56.344 54.840 0.325 0.000 0.749 121 L CB -0.594 41.578 42.059 0.188 0.000 0.893 121 L HN 0.068 nan 8.230 nan 0.000 0.432 122 A N -0.182 122.727 122.820 0.148 0.000 1.902 122 A HA -0.243 4.050 4.320 -0.045 0.000 0.217 122 A C 1.925 179.597 177.584 0.148 0.000 1.181 122 A CA 2.051 54.161 52.037 0.121 0.000 0.623 122 A CB -0.551 18.498 19.000 0.082 0.000 0.818 122 A HN 0.357 nan 8.150 nan 0.000 0.443 123 D N -0.547 119.930 120.400 0.129 0.000 2.123 123 D HA -0.126 4.487 4.640 -0.045 0.000 0.196 123 D C 2.221 178.589 176.300 0.113 0.000 0.992 123 D CA 1.334 55.395 54.000 0.101 0.000 0.833 123 D CB -0.266 40.578 40.800 0.075 0.000 0.954 123 D HN 0.470 nan 8.370 nan 0.000 0.455 124 R N -0.960 119.637 120.500 0.160 0.000 2.093 124 R HA -0.025 4.288 4.340 -0.045 0.000 0.224 124 R C 2.253 178.594 176.300 0.068 0.000 1.101 124 R CA 0.458 56.627 56.100 0.115 0.000 0.979 124 R CB -0.259 30.130 30.300 0.147 0.000 0.877 124 R HN 0.224 nan 8.270 nan 0.000 0.441 125 Y N 0.660 120.958 120.300 -0.002 0.000 2.224 125 Y HA -0.174 4.348 4.550 -0.046 0.000 0.289 125 Y C 2.405 178.275 175.900 -0.050 0.000 1.146 125 Y CA 1.387 59.461 58.100 -0.044 0.000 1.182 125 Y CB -0.269 38.184 38.460 -0.011 0.000 0.983 125 Y HN 0.116 nan 8.280 nan 0.000 0.524 126 A N -0.946 121.954 122.820 0.133 0.000 1.929 126 A HA -0.104 4.189 4.320 -0.045 0.000 0.216 126 A C 2.389 179.980 177.584 0.011 0.000 1.176 126 A CA 1.556 53.630 52.037 0.063 0.000 0.628 126 A CB -1.097 17.942 19.000 0.064 0.000 0.816 126 A HN 0.227 nan 8.150 nan 0.000 0.444 127 V N -0.271 119.645 119.914 0.004 0.000 2.255 127 V HA -0.255 3.838 4.120 -0.045 0.000 0.247 127 V C 2.590 178.649 176.094 -0.058 0.000 1.051 127 V CA 2.198 64.485 62.300 -0.022 0.000 1.018 127 V CB -0.798 31.016 31.823 -0.015 0.000 0.641 127 V HN 0.381 nan 8.190 nan 0.000 0.445 128 V N 0.111 119.959 119.914 -0.110 0.000 2.307 128 V HA -0.221 3.872 4.120 -0.045 0.000 0.245 128 V C 2.692 178.705 176.094 -0.135 0.000 1.045 128 V CA 1.916 64.116 62.300 -0.168 0.000 1.024 128 V CB -1.187 30.414 31.823 -0.370 0.000 0.651 128 V HN 0.553 nan 8.190 nan 0.000 0.449 129 A N 0.680 123.426 122.820 -0.122 0.000 1.883 129 A HA -0.253 4.040 4.320 -0.045 0.000 0.217 129 A C 2.061 179.607 177.584 -0.063 0.000 1.186 129 A CA 2.233 54.218 52.037 -0.086 0.000 0.624 129 A CB -0.732 18.243 19.000 -0.042 0.000 0.822 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 N N -0.181 118.491 118.700 -0.047 0.000 2.244 130 N HA -0.130 4.583 4.740 -0.045 0.000 0.183 130 N C 1.404 176.881 175.510 -0.055 0.000 1.016 130 N CA 1.638 54.663 53.050 -0.042 0.000 0.866 130 N CB -0.437 38.035 38.487 -0.026 0.000 0.980 130 N HN 0.682 nan 8.380 nan 0.000 0.430 131 D N 0.104 120.466 120.400 -0.063 0.000 2.137 131 D HA -0.042 4.571 4.640 -0.045 0.000 0.202 131 D C 1.842 178.066 176.300 -0.126 0.000 0.970 131 D CA 0.292 54.244 54.000 -0.080 0.000 0.837 131 D CB 0.068 40.827 40.800 -0.069 0.000 0.981 131 D HN -0.073 nan 8.370 nan 0.000 0.475 132 V N 0.305 120.149 119.914 -0.116 0.000 2.515 132 V HA -0.119 3.974 4.120 -0.045 0.000 0.250 132 V C 2.364 178.357 176.094 -0.167 0.000 1.058 132 V CA 1.595 63.781 62.300 -0.189 0.000 1.064 132 V CB -0.434 31.364 31.823 -0.041 0.000 0.675 132 V HN 0.173 nan 8.190 nan 0.000 0.461 133 R N -0.270 120.170 120.500 -0.099 0.000 2.096 133 R HA -0.160 4.153 4.340 -0.045 0.000 0.235 133 R C 2.329 178.587 176.300 -0.070 0.000 1.127 133 R CA 1.793 57.850 56.100 -0.071 0.000 0.968 133 R CB -0.115 30.150 30.300 -0.058 0.000 0.861 133 R HN 0.485 nan 8.270 nan 0.000 0.440 134 K N -0.496 119.854 120.400 -0.084 0.000 2.167 134 K HA 0.022 4.315 4.320 -0.045 0.000 0.203 134 K C 1.929 178.476 176.600 -0.088 0.000 1.052 134 K CA 0.909 57.154 56.287 -0.070 0.000 0.956 134 K CB 0.052 32.515 32.500 -0.062 0.000 0.735 134 K HN 0.150 nan 8.250 nan 0.000 0.451 135 A N 1.476 124.188 122.820 -0.180 0.000 2.024 135 A HA -0.150 4.143 4.320 -0.045 0.000 0.220 135 A C 2.014 179.573 177.584 -0.042 0.000 1.164 135 A CA 1.171 53.050 52.037 -0.264 0.000 0.643 135 A CB -0.632 17.904 19.000 -0.773 0.000 0.806 135 A HN 0.178 nan 8.150 nan 0.000 0.451 136 I N -0.343 120.236 120.570 0.014 0.000 2.127 136 I HA -0.245 3.897 4.170 -0.045 0.000 0.241 136 I C 2.695 178.869 176.117 0.095 0.000 1.075 136 I CA 1.380 62.764 61.300 0.141 0.000 1.334 136 I CB -0.662 37.382 38.000 0.072 0.000 1.040 136 I HN 0.387 nan 8.210 nan 0.000 0.405 137 G N 0.033 108.856 108.800 0.038 0.000 2.422 137 G HA2 -0.184 3.749 3.960 -0.045 0.000 0.218 137 G HA3 -0.184 3.749 3.960 -0.045 0.000 0.218 137 G C 1.503 176.421 174.900 0.031 0.000 1.140 137 G CA 0.405 45.520 45.100 0.024 0.000 0.775 137 G HN 0.434 nan 8.290 nan 0.000 0.545 138 E N 0.413 120.634 120.200 0.035 0.000 2.208 138 E HA 0.134 4.456 4.350 -0.045 0.000 0.193 138 E C 1.442 178.084 176.600 0.070 0.000 0.988 138 E CA 0.255 56.678 56.400 0.039 0.000 0.828 138 E CB 0.043 29.755 29.700 0.020 0.000 0.763 138 E HN 0.354 nan 8.360 nan 0.000 0.478 139 A N 1.622 124.515 122.820 0.121 0.000 2.376 139 A HA 0.080 4.373 4.320 -0.045 0.000 0.298 139 A C 0.689 178.301 177.584 0.045 0.000 1.271 139 A CA -0.136 51.971 52.037 0.116 0.000 0.926 139 A CB 0.251 19.358 19.000 0.179 0.000 1.141 139 A HN 0.039 nan 8.150 nan 0.000 0.539 140 K N 1.462 121.876 120.400 0.023 0.000 2.228 140 K HA -0.080 4.213 4.320 -0.045 0.000 0.202 140 K C 0.056 176.648 176.600 -0.014 0.000 1.051 140 K CA 0.755 57.045 56.287 0.004 0.000 0.960 140 K CB 0.036 32.538 32.500 0.002 0.000 0.743 140 K HN 0.827 nan 8.250 nan 0.000 0.458 141 D N 1.337 121.721 120.400 -0.027 0.000 2.358 141 D HA -0.019 4.593 4.640 -0.045 0.000 0.258 141 D C 0.354 176.615 176.300 -0.065 0.000 1.223 141 D CA 0.166 54.135 54.000 -0.052 0.000 0.886 141 D CB 1.011 41.767 40.800 -0.072 0.000 1.120 141 D HN -0.003 nan 8.370 nan 0.000 0.482 142 E N 2.082 122.249 120.200 -0.055 0.000 2.110 142 E HA -0.139 4.184 4.350 -0.045 0.000 0.193 142 E C 1.143 177.697 176.600 -0.077 0.000 0.988 142 E CA 0.999 57.367 56.400 -0.053 0.000 0.804 142 E CB 0.119 29.795 29.700 -0.040 0.000 0.745 142 E HN 0.530 nan 8.360 nan 0.000 0.458 143 D N -0.169 120.177 120.400 -0.091 0.000 2.123 143 D HA -0.119 4.493 4.640 -0.045 0.000 0.196 143 D C 1.815 178.009 176.300 -0.177 0.000 0.992 143 D CA 1.453 55.386 54.000 -0.112 0.000 0.833 143 D CB -0.414 40.324 40.800 -0.103 0.000 0.954 143 D HN 0.151 nan 8.370 nan 0.000 0.455 144 T N 0.454 114.870 114.554 -0.230 0.000 2.812 144 T HA -0.021 4.301 4.350 -0.045 0.000 0.264 144 T C 2.016 176.418 174.700 -0.497 0.000 1.042 144 T CA 1.191 63.031 62.100 -0.434 0.000 1.140 144 T CB -0.214 68.400 68.868 -0.424 0.000 0.870 144 T HN 0.177 nan 8.240 nan 0.000 0.445 145 A N 1.625 124.316 122.820 -0.214 0.000 1.940 145 A HA -0.180 4.113 4.320 -0.045 0.000 0.219 145 A C 2.055 179.611 177.584 -0.047 0.000 1.176 145 A CA 2.134 54.136 52.037 -0.059 0.000 0.631 145 A CB -0.791 18.209 19.000 -0.001 0.000 0.814 145 A HN 0.529 nan 8.150 nan 0.000 0.446 146 D N -0.277 120.071 120.400 -0.087 0.000 2.117 146 D HA -0.112 4.500 4.640 -0.045 0.000 0.198 146 D C 1.710 177.972 176.300 -0.063 0.000 0.982 146 D CA 1.335 55.300 54.000 -0.059 0.000 0.828 146 D CB -0.222 40.542 40.800 -0.060 0.000 0.967 146 D HN 0.476 nan 8.370 nan 0.000 0.464 147 I N -0.258 120.224 120.570 -0.146 0.000 2.208 147 I HA -0.270 3.873 4.170 -0.045 0.000 0.245 147 I C 1.707 177.801 176.117 -0.039 0.000 1.097 147 I CA 0.713 61.930 61.300 -0.139 0.000 1.363 147 I CB -0.274 37.556 38.000 -0.284 0.000 1.051 147 I HN 0.061 nan 8.210 nan 0.000 0.413 148 F N 0.713 120.614 119.950 -0.082 0.000 2.293 148 F HA -0.133 4.366 4.527 -0.046 0.000 0.300 148 F C 2.694 178.438 175.800 -0.093 0.000 1.086 148 F CA 1.111 59.050 58.000 -0.102 0.000 1.375 148 F CB -1.632 37.320 39.000 -0.081 0.000 1.045 148 F HN 0.030 nan 8.300 nan 0.000 0.516 149 T N -0.112 114.505 114.554 0.106 0.000 2.777 149 T HA -0.096 4.227 4.350 -0.045 0.000 0.266 149 T C 2.357 177.051 174.700 -0.011 0.000 1.040 149 T CA 1.253 63.372 62.100 0.030 0.000 1.141 149 T CB -0.561 68.316 68.868 0.014 0.000 0.868 149 T HN 0.236 nan 8.240 nan 0.000 0.444 150 A N 1.555 124.378 122.820 0.005 0.000 1.902 150 A HA 0.127 4.419 4.320 -0.045 0.000 0.217 150 A C 2.635 180.156 177.584 -0.105 0.000 1.181 150 A CA 1.880 53.934 52.037 0.027 0.000 0.623 150 A CB -1.119 17.955 19.000 0.124 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.854 121.817 122.820 -0.248 0.000 1.902 151 A HA -0.095 4.198 4.320 -0.045 0.000 0.217 151 A C 2.509 179.907 177.584 -0.310 0.000 1.181 151 A CA 2.206 53.863 52.037 -0.632 0.000 0.623 151 A CB -0.972 17.846 19.000 -0.304 0.000 0.818 151 A HN 0.613 nan 8.150 nan 0.000 0.443 152 S N -0.659 114.956 115.700 -0.140 0.000 2.368 152 S HA -0.180 4.263 4.470 -0.045 0.000 0.224 152 S C 2.180 176.678 174.600 -0.171 0.000 1.029 152 S CA 1.363 59.492 58.200 -0.118 0.000 0.988 152 S CB -0.371 62.790 63.200 -0.065 0.000 0.838 152 S HN 0.591 nan 8.310 nan 0.000 0.462 153 R N 0.626 121.030 120.500 -0.160 0.000 2.096 153 R HA -0.098 4.215 4.340 -0.045 0.000 0.240 153 R C 2.019 178.145 176.300 -0.291 0.000 1.139 153 R CA 1.838 57.834 56.100 -0.173 0.000 0.952 153 R CB -0.488 29.745 30.300 -0.113 0.000 0.854 153 R HN 0.442 nan 8.270 nan 0.000 0.436 154 D N 0.314 120.477 120.400 -0.395 0.000 2.097 154 D HA -0.120 4.492 4.640 -0.045 0.000 0.195 154 D C 1.938 177.584 176.300 -1.090 0.000 0.989 154 D CA 0.798 54.320 54.000 -0.797 0.000 0.827 154 D CB -0.092 40.307 40.800 -0.669 0.000 0.966 154 D HN 0.045 nan 8.370 nan 0.000 0.456 155 L N 1.085 121.939 121.223 -0.614 0.000 2.042 155 L HA -0.183 4.129 4.340 -0.045 0.000 0.210 155 L C 1.722 178.463 176.870 -0.216 0.000 1.076 155 L CA 1.649 56.268 54.840 -0.367 0.000 0.749 155 L CB -0.845 41.072 42.059 -0.236 0.000 0.893 155 L HN 0.014 nan 8.230 nan 0.000 0.432 156 D N -0.554 119.724 120.400 -0.204 0.000 2.144 156 D HA -0.175 4.438 4.640 -0.045 0.000 0.200 156 D C 2.164 178.429 176.300 -0.059 0.000 0.978 156 D CA 0.897 54.838 54.000 -0.098 0.000 0.833 156 D CB 0.072 40.812 40.800 -0.100 0.000 0.961 156 D HN 0.234 nan 8.370 nan 0.000 0.470 157 K N -0.186 120.105 120.400 -0.181 0.000 2.026 157 K HA -0.137 4.156 4.320 -0.045 0.000 0.208 157 K C 1.886 178.422 176.600 -0.107 0.000 1.048 157 K CA 0.952 57.175 56.287 -0.106 0.000 0.929 157 K CB -0.114 32.225 32.500 -0.269 0.000 0.713 157 K HN -0.044 nan 8.250 nan 0.000 0.439 158 F N 1.281 120.993 119.950 -0.396 0.000 2.134 158 F HA -0.159 4.343 4.527 -0.043 0.000 0.299 158 F C 2.204 177.811 175.800 -0.322 0.000 1.097 158 F CA 0.581 58.170 58.000 -0.685 0.000 1.264 158 F CB -1.250 37.168 39.000 -0.969 0.000 1.001 158 F HN 0.089 nan 8.300 nan 0.000 0.479 159 L N -0.406 120.862 121.223 0.074 0.000 2.012 159 L HA -0.221 4.091 4.340 -0.045 0.000 0.210 159 L C 2.297 179.276 176.870 0.182 0.000 1.073 159 L CA 1.811 56.714 54.840 0.105 0.000 0.748 159 L CB -1.150 40.986 42.059 0.128 0.000 0.891 159 L HN 0.313 nan 8.230 nan 0.000 0.431 160 W N -0.446 120.877 121.300 0.038 0.000 2.355 160 W HA -0.252 4.382 4.660 -0.043 0.000 0.309 160 W C 2.180 178.855 176.519 0.260 0.000 1.206 160 W CA 1.514 58.922 57.345 0.105 0.000 1.284 160 W CB -0.708 28.791 29.460 0.066 0.000 1.145 160 W HN 0.165 nan 8.180 nan 0.000 0.502 161 F N 0.649 120.463 119.950 -0.227 0.000 2.134 161 F HA -0.169 4.331 4.527 -0.046 0.000 0.299 161 F C 2.367 178.070 175.800 -0.162 0.000 1.097 161 F CA 1.340 59.129 58.000 -0.352 0.000 1.264 161 F CB -1.376 37.614 39.000 -0.018 0.000 1.001 161 F HN -0.105 nan 8.300 nan 0.000 0.479 162 I N -0.195 120.462 120.570 0.145 0.000 2.142 162 I HA -0.293 3.850 4.170 -0.045 0.000 0.240 162 I C 2.300 178.428 176.117 0.018 0.000 1.078 162 I CA 1.465 62.789 61.300 0.041 0.000 1.343 162 I CB -0.486 37.487 38.000 -0.045 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.374 120.604 120.200 0.051 0.000 2.118 163 E HA -0.185 4.138 4.350 -0.045 0.000 0.195 163 E C 2.233 178.857 176.600 0.041 0.000 0.992 163 E CA 1.501 57.941 56.400 0.066 0.000 0.804 163 E CB -0.070 29.703 29.700 0.123 0.000 0.741 163 E HN 0.373 nan 8.360 nan 0.000 0.458 164 S N 0.911 116.606 115.700 -0.009 0.000 2.474 164 S HA -0.035 4.407 4.470 -0.045 0.000 0.235 164 S C 1.356 175.910 174.600 -0.076 0.000 0.997 164 S CA 0.435 58.602 58.200 -0.055 0.000 0.949 164 S CB -0.045 63.029 63.200 -0.211 0.000 0.766 164 S HN 0.263 nan 8.310 nan 0.000 0.517 165 N N 0.844 119.496 118.700 -0.080 0.000 2.412 165 N HA 0.187 4.899 4.740 -0.045 0.000 0.184 165 N C 0.005 175.499 175.510 -0.026 0.000 1.101 165 N CA 0.203 53.210 53.050 -0.072 0.000 0.881 165 N CB 0.237 38.669 38.487 -0.092 0.000 0.969 165 N HN 0.405 nan 8.380 nan 0.000 0.459 166 I N 1.996 122.563 120.570 -0.004 0.000 2.471 166 I HA 0.010 4.152 4.170 -0.045 0.000 0.286 166 I C 0.914 177.040 176.117 0.014 0.000 1.079 166 I CA -0.056 61.253 61.300 0.014 0.000 1.398 166 I CB 0.696 38.712 38.000 0.027 0.000 1.403 166 I HN -0.090 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440