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 2qry_1_D DATA FIRST_RESID 19 DATA SEQUENCE KPVLTVYTYD SFAADWGPGP VVKKAFEADC NCELKLVALE DGVSLLNRLR DATA SEQUENCE XEGKNSKADV VLGLDNNLLD AASKTGLFAK SGVAADAVNV PGGWNNDTFV DATA SEQUENCE PFDYGYFAFV YDKNKLKNPP QSLKELVESD QNWRVIYQDP RTSTPGLGLL DATA SEQUENCE LWXQKVYGDD APQAWQKLAK KTVTVTKGWS EAYGLFLKGE SDLVLSYTTS DATA SEQUENCE PAYHILEEKK DNYAAANFSE GHYLQVEVAA RTAASKQPEL AQKFLQFXVS DATA SEQUENCE PAFQNAIPTG NWXYPVANVT LPAGFEKLTK PATTLEFTPA EVAAQRQAWI DATA SEQUENCE SEWQRAVSR 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.585 176.600 -0.025 0.000 0.988 19 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 19 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 20 P HA 0.505 nan 4.420 nan 0.000 0.276 20 P C -0.531 176.760 177.300 -0.016 0.000 1.230 20 P CA -0.308 62.780 63.100 -0.020 0.000 0.776 20 P CB 0.980 32.669 31.700 -0.019 0.000 0.888 21 V N 4.078 123.983 119.914 -0.014 0.000 2.567 21 V HA 0.235 4.355 4.120 -0.000 0.000 0.289 21 V C 0.339 176.422 176.094 -0.018 0.000 1.049 21 V CA -0.568 61.723 62.300 -0.014 0.000 0.969 21 V CB 1.311 33.124 31.823 -0.017 0.000 0.995 21 V HN 0.458 nan 8.190 nan 0.000 0.471 22 L N 4.286 125.496 121.223 -0.022 0.000 2.342 22 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 22 L C 0.101 176.906 176.870 -0.109 0.000 0.997 22 L CA 0.379 55.185 54.840 -0.057 0.000 0.838 22 L CB 1.713 43.754 42.059 -0.030 0.000 1.224 22 L HN 0.706 nan 8.230 nan 0.000 0.416 23 T N 4.468 118.954 114.554 -0.114 0.000 2.728 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 23 T C -0.384 174.217 174.700 -0.165 0.000 0.940 23 T CA -0.223 61.814 62.100 -0.105 0.000 1.013 23 T CB 0.828 69.655 68.868 -0.069 0.000 0.912 23 T HN 0.295 nan 8.240 nan 0.000 0.484 24 V N 5.313 125.143 119.914 -0.140 0.000 2.350 24 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 24 V C -0.723 175.413 176.094 0.070 0.000 1.014 24 V CA -1.086 61.121 62.300 -0.155 0.000 0.831 24 V CB 0.540 32.152 31.823 -0.352 0.000 1.000 24 V HN 0.691 nan 8.190 nan 0.000 0.433 25 Y N 3.106 123.363 120.300 -0.073 0.000 2.402 25 Y HA 0.585 5.135 4.550 -0.000 0.000 0.333 25 Y C 0.758 176.626 175.900 -0.053 0.000 1.076 25 Y CA 0.042 58.122 58.100 -0.032 0.000 1.299 25 Y CB 1.467 39.937 38.460 0.017 0.000 1.197 25 Y HN 0.688 nan 8.280 nan 0.000 0.517 26 T N 3.405 117.994 114.554 0.058 0.000 2.681 26 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 26 T C -1.452 173.241 174.700 -0.013 0.000 1.157 26 T CA -0.578 61.470 62.100 -0.087 0.000 1.025 26 T CB 0.535 69.236 68.868 -0.278 0.000 1.441 26 T HN 0.305 nan 8.240 nan 0.000 0.504 27 Y N 0.502 120.855 120.300 0.089 0.000 2.354 27 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 27 Y C 1.440 177.426 175.900 0.143 0.000 1.253 27 Y CA -0.796 57.374 58.100 0.117 0.000 1.272 27 Y CB -0.049 38.496 38.460 0.141 0.000 1.255 27 Y HN 0.696 nan 8.280 nan 0.000 0.500 28 D N 0.162 120.776 120.400 0.355 0.000 2.133 28 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 28 D C 1.794 178.252 176.300 0.263 0.000 0.997 28 D CA 2.255 56.401 54.000 0.243 0.000 0.840 28 D CB -0.932 39.998 40.800 0.217 0.000 0.947 28 D HN 0.599 nan 8.370 nan 0.000 0.452 29 S N -1.203 114.794 115.700 0.495 0.000 2.442 29 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 29 S C 1.853 176.617 174.600 0.274 0.000 1.007 29 S CA 0.438 58.919 58.200 0.468 0.000 0.965 29 S CB -0.939 62.593 63.200 0.554 0.000 0.773 29 S HN 0.356 nan 8.310 nan 0.000 0.504 30 F N 2.256 122.246 119.950 0.066 0.000 2.270 30 F HA 0.408 4.934 4.527 -0.000 0.000 0.295 30 F C 2.410 178.077 175.800 -0.222 0.000 1.087 30 F CA 0.615 58.509 58.000 -0.178 0.000 1.365 30 F CB -0.447 38.226 39.000 -0.544 0.000 1.056 30 F HN 0.280 nan 8.300 nan 0.000 0.506 31 A N 0.555 123.340 122.820 -0.059 0.000 2.123 31 A HA 0.424 4.744 4.320 -0.000 0.000 0.214 31 A C 1.465 178.869 177.584 -0.299 0.000 1.152 31 A CA 0.470 52.419 52.037 -0.146 0.000 0.728 31 A CB -1.324 17.646 19.000 -0.049 0.000 0.814 31 A HN 0.322 nan 8.150 nan 0.000 0.464 32 A N 0.416 122.974 122.820 -0.438 0.000 2.507 32 A HA 0.208 4.528 4.320 -0.000 0.000 0.235 32 A C 0.806 177.919 177.584 -0.785 0.000 1.070 32 A CA 0.350 51.884 52.037 -0.839 0.000 0.768 32 A CB 0.159 18.197 19.000 -1.604 0.000 1.011 32 A HN 0.379 nan 8.150 nan 0.000 0.502 33 D N 0.544 120.529 120.400 -0.691 0.000 2.149 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 33 D C 1.538 177.727 176.300 -0.185 0.000 0.990 33 D CA 2.178 55.991 54.000 -0.311 0.000 0.839 33 D CB -0.270 40.467 40.800 -0.104 0.000 0.948 33 D HN 0.925 nan 8.370 nan 0.000 0.460 34 W N 1.711 123.018 121.300 0.012 0.000 2.905 34 W HA 0.378 5.038 4.660 -0.000 0.000 0.251 34 W C 1.068 177.587 176.519 0.001 0.000 1.305 34 W CA -0.083 57.288 57.345 0.042 0.000 1.465 34 W CB -0.627 28.895 29.460 0.102 0.000 1.122 34 W HN -0.203 nan 8.180 nan 0.000 0.659 35 G N 1.647 110.255 108.800 -0.319 0.000 2.535 35 G HA2 0.278 4.238 3.960 -0.000 0.000 0.282 35 G HA3 0.278 4.238 3.960 -0.000 0.000 0.282 35 G C -1.401 173.263 174.900 -0.393 0.000 1.350 35 G CA -0.740 44.196 45.100 -0.274 0.000 1.039 35 G HN -0.082 nan 8.290 nan 0.000 0.509 36 P HA -0.015 nan 4.420 nan 0.000 0.227 36 P C 1.901 178.730 177.300 -0.784 0.000 1.161 36 P CA 1.180 63.847 63.100 -0.722 0.000 0.788 36 P CB -0.019 31.164 31.700 -0.860 0.000 0.822 37 G N 2.134 110.366 108.800 -0.948 0.000 2.631 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 37 G C -0.734 173.983 174.900 -0.305 0.000 1.214 37 G CA 1.530 46.280 45.100 -0.584 0.000 0.785 37 G HN 0.261 nan 8.290 nan 0.000 0.596 38 P HA -0.099 nan 4.420 nan 0.000 0.215 38 P C 2.233 179.455 177.300 -0.130 0.000 1.163 38 P CA 1.670 64.675 63.100 -0.158 0.000 0.894 38 P CB -0.272 31.340 31.700 -0.147 0.000 0.791 39 V N -0.563 119.248 119.914 -0.173 0.000 2.287 39 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 39 V C 2.480 178.512 176.094 -0.102 0.000 1.053 39 V CA 1.861 64.077 62.300 -0.139 0.000 1.027 39 V CB -1.362 30.347 31.823 -0.190 0.000 0.646 39 V HN -0.025 nan 8.190 nan 0.000 0.447 40 V N -0.293 119.511 119.914 -0.184 0.000 2.490 40 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 40 V C 2.454 178.640 176.094 0.154 0.000 1.061 40 V CA 2.216 64.480 62.300 -0.059 0.000 1.064 40 V CB -0.551 31.093 31.823 -0.298 0.000 0.670 40 V HN 0.563 nan 8.190 nan 0.000 0.461 41 K N 0.348 120.786 120.400 0.062 0.000 2.001 41 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 41 K C 2.335 178.992 176.600 0.095 0.000 1.048 41 K CA 1.851 58.197 56.287 0.099 0.000 0.932 41 K CB -0.193 32.320 32.500 0.022 0.000 0.715 41 K HN 0.349 nan 8.250 nan 0.000 0.437 42 K N 0.252 120.677 120.400 0.041 0.000 2.032 42 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 42 K C 2.006 178.635 176.600 0.048 0.000 1.048 42 K CA 1.472 57.775 56.287 0.026 0.000 0.927 42 K CB -0.247 32.254 32.500 0.002 0.000 0.712 42 K HN 0.231 nan 8.250 nan 0.000 0.441 43 A N 0.779 123.660 122.820 0.103 0.000 1.883 43 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 43 A C 2.033 179.681 177.584 0.106 0.000 1.186 43 A CA 1.576 53.713 52.037 0.167 0.000 0.624 43 A CB -0.915 18.271 19.000 0.310 0.000 0.822 43 A HN 0.539 nan 8.150 nan 0.000 0.444 44 F N 1.003 120.836 119.950 -0.194 0.000 2.216 44 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 44 F C 2.082 177.708 175.800 -0.290 0.000 1.085 44 F CA 1.942 59.567 58.000 -0.624 0.000 1.326 44 F CB -0.224 38.403 39.000 -0.622 0.000 1.027 44 F HN 0.383 nan 8.300 nan 0.000 0.497 45 E N -0.390 119.704 120.200 -0.177 0.000 2.358 45 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 45 E C 2.178 178.660 176.600 -0.196 0.000 1.010 45 E CA 0.600 56.867 56.400 -0.222 0.000 0.856 45 E CB -0.198 29.453 29.700 -0.082 0.000 0.795 45 E HN 0.454 nan 8.360 nan 0.000 0.504 46 A N 1.097 123.834 122.820 -0.139 0.000 2.067 46 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 46 A C 1.747 179.265 177.584 -0.110 0.000 1.156 46 A CA 1.475 53.456 52.037 -0.092 0.000 0.683 46 A CB -0.329 18.650 19.000 -0.035 0.000 0.808 46 A HN 0.329 nan 8.150 nan 0.000 0.455 47 D N -1.996 118.304 120.400 -0.167 0.000 2.501 47 D HA 0.427 5.067 4.640 -0.000 0.000 0.224 47 D C -0.207 175.945 176.300 -0.247 0.000 1.202 47 D CA 0.447 54.362 54.000 -0.143 0.000 0.829 47 D CB -0.306 40.464 40.800 -0.049 0.000 1.023 47 D HN 0.457 nan 8.370 nan 0.000 0.499 48 C N 1.289 120.372 119.300 -0.362 0.000 3.146 48 C HA 0.421 4.881 4.460 -0.000 0.000 0.382 48 C C -0.610 174.150 174.990 -0.382 0.000 1.060 48 C CA -1.230 57.528 59.018 -0.433 0.000 1.304 48 C CB -0.809 26.461 27.740 -0.784 0.000 1.699 48 C HN 0.494 nan 8.230 nan 0.000 0.532 49 N N 3.462 122.028 118.700 -0.223 0.000 2.386 49 N HA 0.396 5.135 4.740 -0.000 0.000 0.273 49 N C -0.048 175.370 175.510 -0.154 0.000 1.331 49 N CA 1.465 54.419 53.050 -0.161 0.000 0.891 49 N CB 0.031 38.455 38.487 -0.104 0.000 1.139 49 N HN 1.137 nan 8.380 nan 0.000 0.487 50 C N 1.300 120.516 119.300 -0.141 0.000 2.986 50 C HA 0.457 4.917 4.460 -0.000 0.000 0.326 50 C C -1.272 173.684 174.990 -0.057 0.000 1.335 50 C CA -1.268 57.698 59.018 -0.087 0.000 1.223 50 C CB 0.443 28.136 27.740 -0.077 0.000 1.354 50 C HN 0.795 nan 8.230 nan 0.000 0.447 51 E N 0.700 120.890 120.200 -0.017 0.000 2.182 51 E HA 0.569 4.919 4.350 -0.000 0.000 0.258 51 E C -1.566 175.047 176.600 0.022 0.000 0.879 51 E CA -0.588 55.810 56.400 -0.002 0.000 0.754 51 E CB 1.344 31.037 29.700 -0.012 0.000 1.162 51 E HN 0.717 nan 8.360 nan 0.000 0.419 52 L N 5.241 126.497 121.223 0.055 0.000 2.283 52 L HA 0.282 4.621 4.340 -0.000 0.000 0.287 52 L C -0.740 176.116 176.870 -0.023 0.000 1.073 52 L CA 0.130 54.988 54.840 0.030 0.000 0.822 52 L CB 0.306 42.434 42.059 0.114 0.000 1.186 52 L HN 0.413 nan 8.230 nan 0.000 0.436 53 K N 6.730 127.099 120.400 -0.052 0.000 2.266 53 K HA 0.339 4.659 4.320 -0.000 0.000 0.274 53 K C -0.929 175.645 176.600 -0.044 0.000 1.090 53 K CA -0.384 55.882 56.287 -0.035 0.000 0.925 53 K CB 0.708 33.199 32.500 -0.015 0.000 1.225 53 K HN 0.579 nan 8.250 nan 0.000 0.458 54 L N 4.123 125.325 121.223 -0.035 0.000 2.283 54 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 54 L C -0.328 176.543 176.870 0.002 0.000 1.073 54 L CA -0.746 54.084 54.840 -0.018 0.000 0.822 54 L CB 0.903 42.966 42.059 0.007 0.000 1.186 54 L HN 0.226 nan 8.230 nan 0.000 0.436 55 V N 3.615 123.547 119.914 0.031 0.000 2.333 55 V HA 0.298 4.418 4.120 -0.000 0.000 0.274 55 V C 0.755 176.836 176.094 -0.020 0.000 1.028 55 V CA -0.680 61.626 62.300 0.010 0.000 0.851 55 V CB 1.338 33.179 31.823 0.031 0.000 1.000 55 V HN 0.823 nan 8.190 nan 0.000 0.456 56 A N 5.076 127.884 122.820 -0.020 0.000 2.899 56 A HA 0.320 4.640 4.320 -0.000 0.000 0.287 56 A C 0.982 178.552 177.584 -0.025 0.000 1.715 56 A CA -0.019 52.020 52.037 0.004 0.000 1.393 56 A CB -0.330 18.683 19.000 0.022 0.000 1.070 56 A HN 0.838 nan 8.150 nan 0.000 0.587 57 L N 0.801 121.975 121.223 -0.083 0.000 2.034 57 L HA 0.179 4.518 4.340 -0.000 0.000 0.203 57 L C 0.862 177.695 176.870 -0.062 0.000 1.074 57 L CA 1.630 56.368 54.840 -0.171 0.000 0.748 57 L CB 0.009 41.794 42.059 -0.456 0.000 0.905 57 L HN 0.608 nan 8.230 nan 0.000 0.439 58 E N -1.327 118.880 120.200 0.011 0.000 2.458 58 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 58 E C -1.326 175.369 176.600 0.158 0.000 1.004 58 E CA -0.741 55.702 56.400 0.070 0.000 0.823 58 E CB 0.837 30.570 29.700 0.054 0.000 1.396 58 E HN 0.006 nan 8.360 nan 0.000 0.463 59 D N -0.134 120.355 120.400 0.150 0.000 2.354 59 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 59 D C 1.305 177.701 176.300 0.160 0.000 1.138 59 D CA 0.278 54.378 54.000 0.167 0.000 0.958 59 D CB 1.141 42.012 40.800 0.119 0.000 1.144 59 D HN 0.620 nan 8.370 nan 0.000 0.458 60 G N 0.586 109.466 108.800 0.134 0.000 2.843 60 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.232 60 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.232 60 G C 1.484 176.463 174.900 0.131 0.000 1.186 60 G CA 2.345 47.532 45.100 0.144 0.000 0.766 60 G HN 0.471 nan 8.290 nan 0.000 0.647 61 V N -2.214 117.751 119.914 0.085 0.000 2.719 61 V HA 0.083 4.203 4.120 -0.000 0.000 0.252 61 V C 2.546 178.693 176.094 0.088 0.000 1.065 61 V CA 2.426 64.772 62.300 0.076 0.000 1.086 61 V CB -0.148 31.698 31.823 0.039 0.000 0.700 61 V HN 0.261 nan 8.190 nan 0.000 0.467 62 S N 0.585 116.338 115.700 0.089 0.000 2.419 62 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 62 S C 1.776 176.439 174.600 0.105 0.000 1.016 62 S CA 1.838 60.090 58.200 0.086 0.000 0.974 62 S CB -0.485 62.761 63.200 0.076 0.000 0.786 62 S HN 0.644 nan 8.310 nan 0.000 0.492 63 L N 0.867 122.171 121.223 0.136 0.000 2.012 63 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 63 L C 2.376 179.366 176.870 0.200 0.000 1.073 63 L CA 1.180 56.124 54.840 0.173 0.000 0.748 63 L CB -0.447 41.742 42.059 0.216 0.000 0.891 63 L HN 0.335 nan 8.230 nan 0.000 0.431 64 L N -0.001 121.336 121.223 0.189 0.000 1.976 64 L HA -0.271 4.069 4.340 -0.000 0.000 0.209 64 L C 2.591 179.553 176.870 0.153 0.000 1.071 64 L CA 1.714 56.676 54.840 0.204 0.000 0.746 64 L CB -0.530 41.630 42.059 0.167 0.000 0.890 64 L HN 0.460 nan 8.230 nan 0.000 0.432 65 N N 0.584 119.353 118.700 0.115 0.000 2.094 65 N HA -0.316 4.424 4.740 -0.000 0.000 0.191 65 N C 2.022 177.583 175.510 0.086 0.000 1.023 65 N CA 2.050 55.153 53.050 0.088 0.000 0.857 65 N CB -0.183 38.347 38.487 0.071 0.000 1.013 65 N HN 0.340 nan 8.380 nan 0.000 0.426 66 R N 0.076 120.633 120.500 0.095 0.000 2.092 66 R HA -0.064 4.275 4.340 -0.000 0.000 0.231 66 R C 2.445 178.814 176.300 0.114 0.000 1.119 66 R CA 0.841 56.994 56.100 0.088 0.000 0.970 66 R CB -0.356 29.985 30.300 0.068 0.000 0.864 66 R HN 0.227 nan 8.270 nan 0.000 0.440 67 L N 1.148 122.462 121.223 0.151 0.000 2.083 67 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 67 L C 0.767 177.671 176.870 0.057 0.000 1.083 67 L CA 1.471 56.390 54.840 0.131 0.000 0.752 67 L CB -0.276 41.863 42.059 0.134 0.000 0.899 67 L HN 0.101 nan 8.230 nan 0.000 0.433 71 G N 3.303 112.098 108.800 -0.008 0.000 2.582 71 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.288 71 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.288 71 G C 0.575 175.443 174.900 -0.053 0.000 1.247 71 G CA 0.917 45.998 45.100 -0.032 0.000 0.972 71 G HN 0.247 nan 8.290 nan 0.000 0.557 72 K N 0.736 121.108 120.400 -0.047 0.000 2.525 72 K HA 0.152 4.472 4.320 -0.000 0.000 0.192 72 K C 1.497 178.072 176.600 -0.043 0.000 1.029 72 K CA 1.240 57.494 56.287 -0.055 0.000 1.029 72 K CB -0.113 32.361 32.500 -0.045 0.000 0.814 72 K HN 0.498 nan 8.250 nan 0.000 0.503 73 N N 1.211 119.895 118.700 -0.027 0.000 2.412 73 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 73 N C 0.017 175.520 175.510 -0.011 0.000 1.101 73 N CA -0.284 52.758 53.050 -0.014 0.000 0.881 73 N CB 0.408 38.895 38.487 0.000 0.000 0.969 73 N HN 0.128 nan 8.380 nan 0.000 0.459 74 S N 1.415 117.098 115.700 -0.028 0.000 2.563 74 S HA -0.036 4.434 4.470 -0.000 0.000 0.284 74 S C 1.086 175.640 174.600 -0.077 0.000 1.331 74 S CA -0.091 58.089 58.200 -0.033 0.000 1.047 74 S CB 0.587 63.730 63.200 -0.095 0.000 0.859 74 S HN 0.316 nan 8.310 nan 0.000 0.514 75 K N 2.569 122.933 120.400 -0.060 0.000 2.387 75 K HA 0.420 4.740 4.320 -0.000 0.000 0.198 75 K C 0.359 176.820 176.600 -0.231 0.000 1.022 75 K CA -0.212 56.028 56.287 -0.078 0.000 1.128 75 K CB 0.183 32.699 32.500 0.027 0.000 0.853 75 K HN 0.454 nan 8.250 nan 0.000 0.523 76 A N 1.375 123.892 122.820 -0.506 0.000 2.354 76 A HA 0.173 4.493 4.320 -0.000 0.000 0.269 76 A C -0.054 177.313 177.584 -0.363 0.000 1.109 76 A CA -0.603 51.005 52.037 -0.717 0.000 0.800 76 A CB 0.497 18.706 19.000 -1.319 0.000 1.045 76 A HN 0.244 nan 8.150 nan 0.000 0.489 77 D N 0.416 120.654 120.400 -0.269 0.000 2.394 77 D HA 0.182 4.822 4.640 -0.000 0.000 0.226 77 D C -0.129 176.101 176.300 -0.117 0.000 0.990 77 D CA 1.117 55.021 54.000 -0.159 0.000 0.902 77 D CB 0.697 41.422 40.800 -0.125 0.000 1.038 77 D HN 0.260 nan 8.370 nan 0.000 0.499 78 V N 1.180 121.010 119.914 -0.140 0.000 2.888 78 V HA 0.315 4.435 4.120 -0.000 0.000 0.309 78 V C -0.562 175.528 176.094 -0.007 0.000 1.114 78 V CA -0.825 61.453 62.300 -0.037 0.000 0.940 78 V CB 3.153 34.939 31.823 -0.062 0.000 1.021 78 V HN -0.248 nan 8.190 nan 0.000 0.426 79 V N 5.038 125.045 119.914 0.155 0.000 2.409 79 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 79 V C -0.474 175.704 176.094 0.140 0.000 1.020 79 V CA -0.471 61.954 62.300 0.208 0.000 0.848 79 V CB 1.626 33.694 31.823 0.409 0.000 0.990 79 V HN 0.684 nan 8.190 nan 0.000 0.430 80 L N 4.686 125.929 121.223 0.033 0.000 2.343 80 L HA 0.848 5.188 4.340 -0.000 0.000 0.278 80 L C 0.602 177.404 176.870 -0.114 0.000 0.996 80 L CA 0.432 55.212 54.840 -0.100 0.000 0.831 80 L CB 1.430 43.285 42.059 -0.339 0.000 1.232 80 L HN 0.846 nan 8.230 nan 0.000 0.413 81 G N 3.972 112.867 108.800 0.159 0.000 2.559 81 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.202 81 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.202 81 G C -0.150 174.965 174.900 0.358 0.000 0.992 81 G CA -0.378 44.943 45.100 0.368 0.000 0.764 81 G HN 0.461 nan 8.290 nan 0.000 0.525 82 L N 0.920 122.280 121.223 0.228 0.000 2.482 82 L HA 0.674 5.014 4.340 -0.000 0.000 0.242 82 L C 0.598 177.521 176.870 0.087 0.000 1.210 82 L CA -0.031 54.887 54.840 0.131 0.000 0.819 82 L CB 0.546 42.629 42.059 0.040 0.000 1.203 82 L HN 0.459 nan 8.230 nan 0.000 0.495 83 D N -1.970 118.448 120.400 0.030 0.000 2.664 83 D HA 0.091 4.730 4.640 -0.000 0.000 0.292 83 D C 0.307 176.630 176.300 0.039 0.000 1.214 83 D CA -0.673 53.347 54.000 0.034 0.000 0.932 83 D CB 0.145 40.996 40.800 0.086 0.000 1.420 83 D HN 0.452 nan 8.370 nan 0.000 0.471 84 N N 0.651 119.426 118.700 0.126 0.000 2.132 84 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 84 N C 0.562 176.141 175.510 0.114 0.000 1.015 84 N CA 1.284 54.443 53.050 0.181 0.000 0.864 84 N CB -0.831 37.809 38.487 0.255 0.000 1.006 84 N HN 0.404 nan 8.380 nan 0.000 0.430 85 N N 0.426 119.213 118.700 0.145 0.000 2.459 85 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 85 N C 1.235 176.772 175.510 0.046 0.000 1.046 85 N CA 0.427 53.558 53.050 0.136 0.000 0.904 85 N CB 0.096 38.673 38.487 0.150 0.000 0.964 85 N HN 0.416 nan 8.380 nan 0.000 0.444 86 L N 0.230 121.445 121.223 -0.014 0.000 2.693 86 L HA 0.240 4.580 4.340 -0.000 0.000 0.235 86 L C 1.781 178.526 176.870 -0.208 0.000 1.127 86 L CA -0.074 54.724 54.840 -0.070 0.000 0.914 86 L CB 0.113 42.144 42.059 -0.046 0.000 1.193 86 L HN -0.007 nan 8.230 nan 0.000 0.502 87 L N 0.146 121.206 121.223 -0.272 0.000 2.012 87 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 87 L C 2.120 178.821 176.870 -0.282 0.000 1.073 87 L CA 1.831 56.365 54.840 -0.510 0.000 0.748 87 L CB -0.403 41.453 42.059 -0.338 0.000 0.891 87 L HN 0.334 nan 8.230 nan 0.000 0.431 88 D N -0.252 120.081 120.400 -0.112 0.000 2.144 88 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 88 D C 2.125 178.428 176.300 0.004 0.000 0.978 88 D CA 1.208 55.192 54.000 -0.026 0.000 0.833 88 D CB 0.190 40.980 40.800 -0.016 0.000 0.961 88 D HN 0.247 nan 8.370 nan 0.000 0.470 89 A N 0.504 123.317 122.820 -0.012 0.000 1.877 89 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 89 A C 2.363 179.998 177.584 0.085 0.000 1.186 89 A CA 2.125 54.178 52.037 0.027 0.000 0.620 89 A CB -1.072 17.938 19.000 0.018 0.000 0.822 89 A HN 0.302 nan 8.150 nan 0.000 0.443 90 A N -0.987 121.873 122.820 0.067 0.000 1.933 90 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 90 A C 2.475 180.308 177.584 0.415 0.000 1.175 90 A CA 2.126 54.313 52.037 0.251 0.000 0.628 90 A CB -0.900 18.113 19.000 0.021 0.000 0.814 90 A HN 0.537 nan 8.150 nan 0.000 0.444 91 S N -0.330 115.555 115.700 0.308 0.000 2.355 91 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 91 S C 1.898 176.631 174.600 0.223 0.000 1.031 91 S CA 1.595 60.005 58.200 0.349 0.000 0.993 91 S CB -0.317 63.053 63.200 0.284 0.000 0.859 91 S HN 0.593 nan 8.310 nan 0.000 0.453 92 K N 0.187 120.677 120.400 0.149 0.000 2.519 92 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 92 K C 1.896 178.559 176.600 0.104 0.000 1.041 92 K CA 1.034 57.382 56.287 0.102 0.000 0.954 92 K CB -0.276 32.263 32.500 0.066 0.000 0.774 92 K HN 0.303 nan 8.250 nan 0.000 0.480 93 T N -0.567 114.075 114.554 0.147 0.000 2.985 93 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 93 T C 1.259 176.013 174.700 0.090 0.000 1.076 93 T CA 1.150 63.321 62.100 0.119 0.000 1.135 93 T CB -0.114 68.850 68.868 0.161 0.000 0.890 93 T HN 0.542 nan 8.240 nan 0.000 0.480 94 G N 0.872 109.748 108.800 0.128 0.000 2.155 94 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.257 94 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.257 94 G C 0.836 175.749 174.900 0.022 0.000 0.983 94 G CA 0.628 45.776 45.100 0.081 0.000 0.676 94 G HN 0.553 nan 8.290 nan 0.000 0.528 95 L N -1.355 119.848 121.223 -0.033 0.000 2.492 95 L HA 0.348 4.688 4.340 -0.000 0.000 0.223 95 L C 0.849 177.462 176.870 -0.429 0.000 1.132 95 L CA 0.283 54.957 54.840 -0.277 0.000 0.850 95 L CB -0.033 41.752 42.059 -0.458 0.000 0.966 95 L HN 0.235 nan 8.230 nan 0.000 0.454 96 F N -0.429 119.534 119.950 0.022 0.000 2.458 96 F HA 0.601 5.127 4.527 -0.000 0.000 0.330 96 F C 0.559 176.312 175.800 -0.079 0.000 1.082 96 F CA -0.889 57.086 58.000 -0.041 0.000 0.995 96 F CB 1.078 40.026 39.000 -0.086 0.000 1.170 96 F HN -0.259 nan 8.300 nan 0.000 0.478 97 A N 2.313 125.187 122.820 0.089 0.000 2.269 97 A HA 0.603 4.923 4.320 -0.000 0.000 0.327 97 A C -0.439 177.129 177.584 -0.026 0.000 1.112 97 A CA -0.977 51.071 52.037 0.018 0.000 0.865 97 A CB 0.720 19.723 19.000 0.005 0.000 1.227 97 A HN 0.759 nan 8.150 nan 0.000 0.498 98 K N 0.561 120.942 120.400 -0.033 0.000 2.436 98 K HA 0.103 4.422 4.320 -0.000 0.000 0.275 98 K C 1.336 177.910 176.600 -0.043 0.000 0.999 98 K CA 0.555 56.811 56.287 -0.053 0.000 0.980 98 K CB 0.661 33.144 32.500 -0.028 0.000 0.919 98 K HN 0.804 nan 8.250 nan 0.000 0.484 99 S N 1.809 117.475 115.700 -0.057 0.000 2.368 99 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 99 S C 1.397 175.991 174.600 -0.010 0.000 1.029 99 S CA 0.578 58.757 58.200 -0.034 0.000 0.988 99 S CB -0.484 62.691 63.200 -0.041 0.000 0.838 99 S HN 0.968 nan 8.310 nan 0.000 0.462 100 G N 1.068 109.863 108.800 -0.008 0.000 2.246 100 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.273 100 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.273 100 G C 0.054 174.956 174.900 0.004 0.000 1.055 100 G CA 0.405 45.506 45.100 0.001 0.000 0.851 100 G HN 1.632 nan 8.290 nan 0.000 0.500 101 V N -3.671 116.242 119.914 -0.001 0.000 3.158 101 V HA 0.961 5.080 4.120 -0.000 0.000 0.315 101 V C 0.790 176.883 176.094 -0.002 0.000 1.148 101 V CA -0.762 61.534 62.300 -0.006 0.000 1.042 101 V CB 1.642 33.449 31.823 -0.025 0.000 1.101 101 V HN 1.837 nan 8.190 nan 0.000 0.448 102 A N 1.185 123.999 122.820 -0.010 0.000 2.496 102 A HA 0.574 4.894 4.320 -0.000 0.000 0.278 102 A C 0.955 178.541 177.584 0.003 0.000 1.137 102 A CA 0.351 52.385 52.037 -0.006 0.000 0.805 102 A CB -0.563 18.428 19.000 -0.015 0.000 1.077 102 A HN 2.074 nan 8.150 nan 0.000 0.513 103 A N 2.992 125.826 122.820 0.023 0.000 2.840 103 A HA 0.435 4.755 4.320 -0.000 0.000 0.269 103 A C 0.413 178.026 177.584 0.047 0.000 1.439 103 A CA 0.427 52.495 52.037 0.053 0.000 1.083 103 A CB -0.568 18.470 19.000 0.063 0.000 1.019 103 A HN 0.853 nan 8.150 nan 0.000 0.607 104 D N -3.581 116.833 120.400 0.023 0.000 2.489 104 D HA 0.159 4.799 4.640 -0.000 0.000 0.343 104 D C 0.705 177.004 176.300 -0.002 0.000 1.295 104 D CA 0.488 54.498 54.000 0.016 0.000 0.908 104 D CB -0.407 40.399 40.800 0.010 0.000 1.382 104 D HN 0.162 nan 8.370 nan 0.000 0.468 105 A N 0.548 123.358 122.820 -0.017 0.000 2.415 105 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 105 A C 0.145 177.698 177.584 -0.051 0.000 1.299 105 A CA -0.020 51.995 52.037 -0.035 0.000 0.899 105 A CB 0.173 19.144 19.000 -0.048 0.000 0.997 105 A HN 0.119 nan 8.150 nan 0.000 0.506 106 V N 0.789 120.678 119.914 -0.041 0.000 2.555 106 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 106 V C -0.783 175.292 176.094 -0.031 0.000 1.038 106 V CA -0.773 61.489 62.300 -0.063 0.000 0.887 106 V CB 1.819 33.575 31.823 -0.112 0.000 0.991 106 V HN 0.489 nan 8.190 nan 0.000 0.434 107 N N 3.391 122.070 118.700 -0.035 0.000 2.648 107 N HA 0.481 5.221 4.740 -0.000 0.000 0.261 107 N C -1.454 174.022 175.510 -0.056 0.000 1.138 107 N CA -0.117 52.918 53.050 -0.025 0.000 0.804 107 N CB 1.639 40.120 38.487 -0.010 0.000 1.237 107 N HN 0.452 nan 8.380 nan 0.000 0.532 108 V N 3.414 123.256 119.914 -0.119 0.000 2.960 108 V HA 0.731 4.851 4.120 -0.000 0.000 0.315 108 V C -2.249 173.652 176.094 -0.320 0.000 1.087 108 V CA -2.343 59.758 62.300 -0.332 0.000 0.982 108 V CB 2.002 33.670 31.823 -0.258 0.000 1.039 108 V HN 0.516 nan 8.190 nan 0.000 0.437 109 P HA 0.346 nan 4.420 nan 0.000 0.266 109 P C 0.501 177.707 177.300 -0.157 0.000 1.215 109 P CA 1.399 64.327 63.100 -0.287 0.000 0.763 109 P CB 0.681 32.200 31.700 -0.302 0.000 0.806 110 G N 2.357 111.101 108.800 -0.093 0.000 2.175 110 G HA2 0.063 4.023 3.960 -0.000 0.000 0.244 110 G HA3 0.063 4.023 3.960 -0.000 0.000 0.244 110 G C 0.560 175.441 174.900 -0.031 0.000 0.982 110 G CA 0.122 45.186 45.100 -0.060 0.000 0.641 110 G HN 1.011 nan 8.290 nan 0.000 0.527 111 G N -1.595 107.199 108.800 -0.009 0.000 2.741 111 G HA2 0.128 4.088 3.960 -0.000 0.000 0.222 111 G HA3 0.128 4.088 3.960 -0.000 0.000 0.222 111 G C -0.283 174.715 174.900 0.162 0.000 1.364 111 G CA 0.449 45.575 45.100 0.043 0.000 0.866 111 G HN 1.809 nan 8.290 nan 0.000 0.555 112 W N 1.199 122.462 121.300 -0.062 0.000 3.827 112 W HA 0.571 5.231 4.660 -0.000 0.000 0.307 112 W C -1.326 175.176 176.519 -0.029 0.000 1.204 112 W CA -0.570 56.747 57.345 -0.048 0.000 1.250 112 W CB 1.359 30.786 29.460 -0.055 0.000 1.281 112 W HN 0.830 nan 8.180 nan 0.000 0.494 113 N N 4.665 123.083 118.700 -0.470 0.000 2.707 113 N HA 0.172 4.912 4.740 -0.000 0.000 0.249 113 N C -1.934 173.395 175.510 -0.302 0.000 1.299 113 N CA 0.026 52.939 53.050 -0.228 0.000 0.769 113 N CB 0.659 39.053 38.487 -0.156 0.000 1.236 113 N HN 0.484 nan 8.380 nan 0.000 0.524 114 N N 1.217 119.842 118.700 -0.125 0.000 2.454 114 N HA 0.093 4.832 4.740 -0.000 0.000 0.291 114 N C -0.353 175.232 175.510 0.124 0.000 1.079 114 N CA -0.618 52.436 53.050 0.006 0.000 0.893 114 N CB 1.203 39.749 38.487 0.098 0.000 1.512 114 N HN 0.373 nan 8.380 nan 0.000 0.497 115 D N 1.294 121.721 120.400 0.046 0.000 2.324 115 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 115 D C 0.305 176.582 176.300 -0.038 0.000 1.095 115 D CA 0.610 54.621 54.000 0.018 0.000 0.871 115 D CB 0.333 41.134 40.800 0.001 0.000 0.906 115 D HN 0.465 nan 8.370 nan 0.000 0.522 116 T N -1.305 113.194 114.554 -0.092 0.000 3.313 116 T HA 0.209 4.558 4.350 -0.000 0.000 0.266 116 T C -0.111 174.295 174.700 -0.490 0.000 0.987 116 T CA -0.215 61.667 62.100 -0.364 0.000 1.086 116 T CB 0.063 68.543 68.868 -0.646 0.000 1.159 116 T HN -0.023 nan 8.240 nan 0.000 0.450 117 F N 2.886 122.895 119.950 0.098 0.000 2.411 117 F HA 0.546 5.073 4.527 -0.000 0.000 0.355 117 F C -0.090 175.802 175.800 0.153 0.000 1.117 117 F CA -1.161 56.900 58.000 0.102 0.000 1.139 117 F CB 0.653 39.743 39.000 0.150 0.000 1.120 117 F HN -0.174 nan 8.300 nan 0.000 0.493 118 V N 5.736 125.710 119.914 0.100 0.000 2.370 118 V HA 0.348 4.468 4.120 -0.000 0.000 0.279 118 V C -2.174 173.778 176.094 -0.237 0.000 1.029 118 V CA -2.110 60.136 62.300 -0.089 0.000 0.870 118 V CB 1.270 33.033 31.823 -0.101 0.000 0.984 118 V HN 0.501 nan 8.190 nan 0.000 0.451 119 P HA 0.290 nan 4.420 nan 0.000 0.274 119 P C -0.126 176.963 177.300 -0.351 0.000 1.231 119 P CA -0.127 62.581 63.100 -0.654 0.000 0.790 119 P CB 0.458 31.533 31.700 -1.042 0.000 0.951 120 F N -0.787 118.972 119.950 -0.319 0.000 2.876 120 F HA 0.423 4.949 4.527 -0.000 0.000 0.344 120 F C -0.495 175.232 175.800 -0.121 0.000 1.029 120 F CA -0.313 57.515 58.000 -0.287 0.000 1.154 120 F CB 0.151 38.931 39.000 -0.367 0.000 1.040 120 F HN 0.207 nan 8.300 nan 0.000 0.576 121 D N 0.036 120.124 120.400 -0.521 0.000 2.738 121 D HA 0.397 5.037 4.640 -0.000 0.000 0.308 121 D C -1.301 174.822 176.300 -0.295 0.000 1.311 121 D CA -0.647 53.177 54.000 -0.294 0.000 0.799 121 D CB 1.617 42.330 40.800 -0.146 0.000 1.332 121 D HN 0.187 nan 8.370 nan 0.000 0.441 122 Y N -2.153 117.985 120.300 -0.269 0.000 2.656 122 Y HA 0.815 5.365 4.550 -0.000 0.000 0.334 122 Y C -0.628 175.131 175.900 -0.236 0.000 1.179 122 Y CA -0.546 57.381 58.100 -0.289 0.000 1.050 122 Y CB 1.372 39.671 38.460 -0.269 0.000 1.308 122 Y HN 0.898 nan 8.280 nan 0.000 0.456 123 G N 0.277 108.964 108.800 -0.189 0.000 2.554 123 G HA2 0.526 4.486 3.960 -0.000 0.000 0.306 123 G HA3 0.526 4.486 3.960 -0.000 0.000 0.306 123 G C -2.701 171.833 174.900 -0.610 0.000 1.320 123 G CA -1.152 43.779 45.100 -0.282 0.000 0.800 123 G HN 0.653 nan 8.290 nan 0.000 0.481 124 Y N -0.595 119.708 120.300 0.007 0.000 2.373 124 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 124 Y C -0.412 175.286 175.900 -0.337 0.000 0.979 124 Y CA -0.832 57.145 58.100 -0.206 0.000 1.080 124 Y CB 1.834 40.230 38.460 -0.105 0.000 1.190 124 Y HN 0.396 nan 8.280 nan 0.000 0.446 125 F N 2.107 121.976 119.950 -0.136 0.000 2.506 125 F HA 0.552 5.079 4.527 -0.000 0.000 0.351 125 F C 0.557 176.217 175.800 -0.234 0.000 1.136 125 F CA -0.219 57.543 58.000 -0.396 0.000 1.298 125 F CB 0.510 39.255 39.000 -0.425 0.000 1.145 125 F HN 0.542 nan 8.300 nan 0.000 0.593 126 A N 2.153 125.004 122.820 0.052 0.000 2.594 126 A HA 0.628 4.947 4.320 -0.000 0.000 0.296 126 A C -1.679 175.967 177.584 0.102 0.000 1.056 126 A CA -0.863 51.294 52.037 0.199 0.000 0.693 126 A CB 0.314 19.367 19.000 0.089 0.000 1.278 126 A HN 0.403 nan 8.150 nan 0.000 0.408 127 F N 1.159 121.170 119.950 0.102 0.000 2.427 127 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 127 F C 0.682 176.527 175.800 0.074 0.000 1.100 127 F CA 0.139 58.180 58.000 0.068 0.000 1.191 127 F CB 1.431 40.446 39.000 0.024 0.000 1.128 127 F HN 0.322 nan 8.300 nan 0.000 0.533 128 V N 4.547 124.555 119.914 0.156 0.000 2.716 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 128 V C -0.634 175.499 176.094 0.064 0.000 1.053 128 V CA -0.686 61.663 62.300 0.082 0.000 0.984 128 V CB 1.466 33.275 31.823 -0.023 0.000 1.021 128 V HN 0.666 nan 8.190 nan 0.000 0.467 129 Y N 0.178 120.516 120.300 0.064 0.000 2.655 129 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 129 Y C -1.115 174.983 175.900 0.331 0.000 1.154 129 Y CA -1.851 56.395 58.100 0.243 0.000 1.055 129 Y CB 1.334 39.864 38.460 0.117 0.000 1.295 129 Y HN 0.496 nan 8.280 nan 0.000 0.465 130 D N 1.357 121.919 120.400 0.271 0.000 2.373 130 D HA 0.256 4.896 4.640 -0.000 0.000 0.227 130 D C 0.130 176.378 176.300 -0.087 0.000 1.091 130 D CA -0.339 53.564 54.000 -0.162 0.000 0.840 130 D CB 1.546 42.205 40.800 -0.236 0.000 1.060 130 D HN 0.735 nan 8.370 nan 0.000 0.502 131 K N 2.299 122.554 120.400 -0.241 0.000 2.281 131 K HA -0.126 4.193 4.320 -0.000 0.000 0.203 131 K C 1.133 177.727 176.600 -0.010 0.000 1.046 131 K CA 0.801 57.065 56.287 -0.038 0.000 0.938 131 K CB 0.245 32.687 32.500 -0.097 0.000 0.737 131 K HN 0.363 nan 8.250 nan 0.000 0.458 132 N N 0.744 119.384 118.700 -0.099 0.000 2.354 132 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 132 N C 1.099 176.595 175.510 -0.023 0.000 1.021 132 N CA 1.064 54.071 53.050 -0.071 0.000 0.887 132 N CB 0.215 38.627 38.487 -0.123 0.000 0.974 132 N HN 0.266 nan 8.380 nan 0.000 0.437 133 K N -0.327 120.072 120.400 -0.001 0.000 2.313 133 K HA 0.236 4.555 4.320 -0.000 0.000 0.197 133 K C 0.360 177.024 176.600 0.106 0.000 1.061 133 K CA 0.054 56.364 56.287 0.039 0.000 0.980 133 K CB 1.053 33.565 32.500 0.020 0.000 0.888 133 K HN -0.012 nan 8.250 nan 0.000 0.502 134 L N 2.486 123.812 121.223 0.172 0.000 2.301 134 L HA 0.212 4.551 4.340 -0.000 0.000 0.278 134 L C 0.549 177.527 176.870 0.180 0.000 1.022 134 L CA -0.335 54.622 54.840 0.195 0.000 0.854 134 L CB 0.689 42.879 42.059 0.218 0.000 1.226 134 L HN 0.018 nan 8.230 nan 0.000 0.429 135 K N 1.949 122.429 120.400 0.133 0.000 2.167 135 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 135 K C 0.011 176.670 176.600 0.098 0.000 1.052 135 K CA 0.653 57.006 56.287 0.111 0.000 0.956 135 K CB 0.249 32.798 32.500 0.082 0.000 0.735 135 K HN 0.547 nan 8.250 nan 0.000 0.451 136 N N 1.772 120.534 118.700 0.102 0.000 2.791 136 N HA 0.191 4.931 4.740 -0.000 0.000 0.265 136 N C -2.645 172.901 175.510 0.061 0.000 1.580 136 N CA -0.932 52.172 53.050 0.090 0.000 0.809 136 N CB 1.549 40.109 38.487 0.122 0.000 1.178 136 N HN 0.086 nan 8.380 nan 0.000 0.499 137 P HA 0.175 nan 4.420 nan 0.000 0.271 137 P C -2.574 174.477 177.300 -0.416 0.000 1.233 137 P CA -0.683 62.082 63.100 -0.560 0.000 0.789 137 P CB 0.031 31.068 31.700 -1.104 0.000 0.951 138 P HA 0.111 nan 4.420 nan 0.000 0.272 138 P C -0.042 177.163 177.300 -0.159 0.000 1.223 138 P CA 0.195 63.016 63.100 -0.464 0.000 0.784 138 P CB 0.696 31.919 31.700 -0.795 0.000 0.923 139 Q N 0.006 119.713 119.800 -0.155 0.000 2.179 139 Q HA 0.201 4.541 4.340 -0.000 0.000 0.213 139 Q C 0.026 175.933 176.000 -0.154 0.000 0.833 139 Q CA -0.070 55.719 55.803 -0.024 0.000 0.990 139 Q CB 0.443 29.183 28.738 0.004 0.000 1.132 139 Q HN 0.621 nan 8.270 nan 0.000 0.493 140 S N -1.791 113.460 115.700 -0.749 0.000 2.578 140 S HA 0.186 4.656 4.470 -0.000 0.000 0.272 140 S C -0.052 173.485 174.600 -1.771 0.000 1.145 140 S CA -0.788 56.824 58.200 -0.980 0.000 0.835 140 S CB 0.704 63.646 63.200 -0.429 0.000 1.104 140 S HN 0.061 nan 8.310 nan 0.000 0.458 141 L N 1.780 122.175 121.223 -1.381 0.000 2.083 141 L HA 0.111 4.450 4.340 -0.000 0.000 0.209 141 L C 2.321 178.819 176.870 -0.619 0.000 1.083 141 L CA 1.862 56.096 54.840 -1.010 0.000 0.752 141 L CB -0.803 40.821 42.059 -0.725 0.000 0.899 141 L HN 0.835 nan 8.230 nan 0.000 0.433 142 K N -0.647 119.469 120.400 -0.474 0.000 2.097 142 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 142 K C 2.046 178.523 176.600 -0.205 0.000 1.049 142 K CA 1.645 57.779 56.287 -0.255 0.000 0.933 142 K CB -0.127 32.207 32.500 -0.277 0.000 0.717 142 K HN 0.514 nan 8.250 nan 0.000 0.442 143 E N 0.971 120.994 120.200 -0.294 0.000 2.072 143 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 143 E C 2.082 178.679 176.600 -0.005 0.000 0.982 143 E CA 0.512 56.830 56.400 -0.135 0.000 0.803 143 E CB 0.039 29.657 29.700 -0.136 0.000 0.755 143 E HN 0.077 nan 8.360 nan 0.000 0.453 144 L N 0.719 121.792 121.223 -0.251 0.000 2.013 144 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 144 L C 2.210 179.070 176.870 -0.017 0.000 1.073 144 L CA 1.595 56.339 54.840 -0.160 0.000 0.753 144 L CB -0.646 41.103 42.059 -0.517 0.000 0.890 144 L HN 0.020 nan 8.230 nan 0.000 0.432 145 V N -0.298 119.526 119.914 -0.151 0.000 2.270 145 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 145 V C 2.444 178.497 176.094 -0.067 0.000 1.043 145 V CA 2.254 64.476 62.300 -0.131 0.000 1.014 145 V CB -0.637 31.076 31.823 -0.183 0.000 0.645 145 V HN 0.517 nan 8.190 nan 0.000 0.447 146 E N -0.217 119.955 120.200 -0.046 0.000 2.250 146 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 146 E C 1.275 177.836 176.600 -0.065 0.000 0.986 146 E CA 0.313 56.685 56.400 -0.047 0.000 0.849 146 E CB 0.102 29.784 29.700 -0.030 0.000 0.797 146 E HN 0.444 nan 8.360 nan 0.000 0.482 147 S N 0.929 116.596 115.700 -0.055 0.000 2.550 147 S HA -0.113 4.356 4.470 -0.000 0.000 0.285 147 S C 0.244 174.690 174.600 -0.257 0.000 1.326 147 S CA 0.050 58.149 58.200 -0.168 0.000 1.037 147 S CB 0.475 63.511 63.200 -0.274 0.000 0.838 147 S HN 0.051 nan 8.310 nan 0.000 0.519 148 D N 1.156 121.389 120.400 -0.277 0.000 2.349 148 D HA 0.072 4.711 4.640 -0.000 0.000 0.215 148 D C 0.325 176.407 176.300 -0.363 0.000 1.016 148 D CA 0.278 54.129 54.000 -0.249 0.000 0.870 148 D CB 0.092 40.786 40.800 -0.178 0.000 0.917 148 D HN 0.430 nan 8.370 nan 0.000 0.524 149 Q N 1.136 120.560 119.800 -0.627 0.000 2.315 149 Q HA 0.042 4.382 4.340 -0.000 0.000 0.289 149 Q C 0.190 175.768 176.000 -0.705 0.000 1.044 149 Q CA 0.442 55.731 55.803 -0.858 0.000 0.920 149 Q CB 0.354 28.059 28.738 -1.723 0.000 1.214 149 Q HN 0.238 nan 8.270 nan 0.000 0.392 150 N N 2.611 121.051 118.700 -0.434 0.000 3.259 150 N HA 0.026 4.766 4.740 -0.000 0.000 0.308 150 N C -0.623 174.850 175.510 -0.061 0.000 1.334 150 N CA 0.052 52.984 53.050 -0.197 0.000 1.202 150 N CB 0.230 38.654 38.487 -0.105 0.000 1.485 150 N HN 0.313 nan 8.380 nan 0.000 0.549 151 W N 1.259 122.558 121.300 -0.002 0.000 2.251 151 W HA 0.173 4.833 4.660 -0.000 0.000 0.327 151 W C 0.930 177.476 176.519 0.044 0.000 1.361 151 W CA -0.445 56.910 57.345 0.016 0.000 1.234 151 W CB 0.255 29.708 29.460 -0.011 0.000 1.212 151 W HN -0.088 nan 8.180 nan 0.000 0.557 152 R N 1.603 122.284 120.500 0.302 0.000 2.368 152 R HA 0.584 4.924 4.340 -0.000 0.000 0.302 152 R C -0.677 175.777 176.300 0.257 0.000 1.002 152 R CA -0.759 55.477 56.100 0.227 0.000 0.929 152 R CB 1.690 32.096 30.300 0.176 0.000 1.073 152 R HN 0.128 nan 8.270 nan 0.000 0.464 153 V N 4.768 124.836 119.914 0.258 0.000 2.876 153 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 153 V C -0.415 175.868 176.094 0.315 0.000 1.085 153 V CA -0.728 61.764 62.300 0.320 0.000 0.945 153 V CB 2.435 34.478 31.823 0.367 0.000 1.017 153 V HN 0.617 nan 8.190 nan 0.000 0.428 154 I N 4.388 125.156 120.570 0.330 0.000 2.582 154 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 154 I C -1.068 175.233 176.117 0.307 0.000 1.066 154 I CA -0.560 60.872 61.300 0.219 0.000 1.053 154 I CB 2.024 40.108 38.000 0.141 0.000 1.241 154 I HN 0.816 nan 8.210 nan 0.000 0.421 155 Y N 3.218 123.630 120.300 0.187 0.000 2.896 155 Y HA 0.767 5.317 4.550 -0.000 0.000 0.317 155 Y C -1.489 174.474 175.900 0.105 0.000 1.444 155 Y CA -1.176 57.006 58.100 0.138 0.000 1.084 155 Y CB 0.663 39.240 38.460 0.195 0.000 1.382 155 Y HN 0.387 nan 8.280 nan 0.000 0.471 156 Q N 0.278 120.263 119.800 0.308 0.000 2.351 156 Q HA 0.295 4.634 4.340 -0.000 0.000 0.273 156 Q C -1.534 174.536 176.000 0.117 0.000 1.077 156 Q CA -0.948 54.938 55.803 0.138 0.000 0.843 156 Q CB 1.367 30.172 28.738 0.113 0.000 1.367 156 Q HN 0.543 nan 8.270 nan 0.000 0.449 157 D N 2.324 122.741 120.400 0.028 0.000 2.382 157 D HA 0.024 4.663 4.640 -0.000 0.000 0.259 157 D C -1.459 174.726 176.300 -0.193 0.000 1.224 157 D CA -1.559 52.401 54.000 -0.066 0.000 0.894 157 D CB 0.973 41.813 40.800 0.067 0.000 1.127 157 D HN 0.270 nan 8.370 nan 0.000 0.487 158 P HA -0.120 nan 4.420 nan 0.000 0.226 158 P C 0.767 177.961 177.300 -0.177 0.000 1.146 158 P CA 0.712 63.597 63.100 -0.357 0.000 0.773 158 P CB 0.313 31.672 31.700 -0.568 0.000 0.772 159 R N -0.432 120.000 120.500 -0.112 0.000 2.297 159 R HA 0.073 4.413 4.340 -0.000 0.000 0.197 159 R C 1.731 178.039 176.300 0.013 0.000 0.943 159 R CA 1.432 57.526 56.100 -0.010 0.000 1.038 159 R CB -0.163 30.170 30.300 0.055 0.000 0.957 159 R HN 0.354 nan 8.270 nan 0.000 0.484 160 T N -5.500 109.056 114.554 0.004 0.000 3.098 160 T HA 0.099 4.449 4.350 -0.000 0.000 0.256 160 T C 0.613 175.334 174.700 0.035 0.000 0.921 160 T CA -0.340 61.781 62.100 0.034 0.000 0.916 160 T CB 0.430 69.329 68.868 0.051 0.000 1.246 160 T HN -0.036 nan 8.240 nan 0.000 0.511 161 S N 1.962 117.668 115.700 0.010 0.000 2.462 161 S HA 0.467 4.937 4.470 -0.000 0.000 0.294 161 S C 1.446 176.027 174.600 -0.031 0.000 1.144 161 S CA 0.103 58.311 58.200 0.013 0.000 1.088 161 S CB 1.397 64.622 63.200 0.041 0.000 1.009 161 S HN 0.483 nan 8.310 nan 0.000 0.484 162 T N 3.099 117.647 114.554 -0.011 0.000 2.821 162 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 162 T C -1.249 173.376 174.700 -0.126 0.000 1.046 162 T CA 0.972 63.066 62.100 -0.010 0.000 1.139 162 T CB -1.530 67.387 68.868 0.082 0.000 0.871 162 T HN 0.473 nan 8.240 nan 0.000 0.454 163 P HA 0.113 nan 4.420 nan 0.000 0.221 163 P C 1.882 178.877 177.300 -0.508 0.000 1.150 163 P CA 1.059 63.916 63.100 -0.406 0.000 0.800 163 P CB -0.593 31.088 31.700 -0.033 0.000 0.787 164 G N -0.040 108.621 108.800 -0.232 0.000 2.402 164 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 164 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 164 G C 1.465 176.183 174.900 -0.304 0.000 1.162 164 G CA 0.199 45.183 45.100 -0.194 0.000 0.777 164 G HN 0.222 nan 8.290 nan 0.000 0.539 165 L N 0.796 121.847 121.223 -0.286 0.000 2.093 165 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 165 L C 2.935 179.588 176.870 -0.361 0.000 1.085 165 L CA 1.515 56.204 54.840 -0.252 0.000 0.755 165 L CB -0.688 41.283 42.059 -0.146 0.000 0.904 165 L HN 0.337 nan 8.230 nan 0.000 0.435 166 G N 0.205 108.609 108.800 -0.659 0.000 2.440 166 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 166 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 166 G C 1.504 176.057 174.900 -0.578 0.000 1.154 166 G CA 0.927 45.415 45.100 -1.020 0.000 0.767 166 G HN 0.356 nan 8.290 nan 0.000 0.552 167 L N 0.393 121.365 121.223 -0.420 0.000 2.093 167 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 167 L C 2.391 179.321 176.870 0.101 0.000 1.085 167 L CA 1.214 56.042 54.840 -0.020 0.000 0.755 167 L CB -0.434 41.587 42.059 -0.063 0.000 0.904 167 L HN 0.166 nan 8.230 nan 0.000 0.435 168 L N -0.508 120.713 121.223 -0.004 0.000 2.042 168 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 168 L C 2.338 179.286 176.870 0.130 0.000 1.076 168 L CA 2.089 56.994 54.840 0.109 0.000 0.749 168 L CB -0.879 41.123 42.059 -0.095 0.000 0.893 168 L HN 0.398 nan 8.230 nan 0.000 0.432 169 L N -2.029 119.222 121.223 0.046 0.000 2.179 169 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 169 L C 1.429 178.473 176.870 0.289 0.000 1.096 169 L CA -0.017 54.917 54.840 0.157 0.000 0.779 169 L CB -0.599 41.454 42.059 -0.009 0.000 0.922 169 L HN 0.331 nan 8.230 nan 0.000 0.443 173 K N 0.289 120.812 120.400 0.204 0.000 2.057 173 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 173 K C 1.739 178.379 176.600 0.066 0.000 1.050 173 K CA 1.643 58.021 56.287 0.150 0.000 0.935 173 K CB -0.088 32.482 32.500 0.116 0.000 0.715 173 K HN 0.218 nan 8.250 nan 0.000 0.439 174 V N -0.339 119.590 119.914 0.026 0.000 2.649 174 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 174 V C 1.521 177.423 176.094 -0.319 0.000 1.054 174 V CA 1.382 63.580 62.300 -0.171 0.000 1.073 174 V CB -0.332 31.316 31.823 -0.290 0.000 0.699 174 V HN 0.191 nan 8.190 nan 0.000 0.463 175 Y N -0.526 119.719 120.300 -0.093 0.000 2.483 175 Y HA 0.477 5.026 4.550 -0.000 0.000 0.258 175 Y C 1.857 177.727 175.900 -0.050 0.000 1.083 175 Y CA 0.473 58.519 58.100 -0.090 0.000 1.283 175 Y CB 0.369 38.747 38.460 -0.137 0.000 1.178 175 Y HN 0.292 nan 8.280 nan 0.000 0.515 176 G N 1.102 109.955 108.800 0.088 0.000 2.622 176 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.307 176 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.307 176 G C 0.590 175.528 174.900 0.064 0.000 1.226 176 G CA 0.794 45.928 45.100 0.057 0.000 0.997 176 G HN 0.284 nan 8.290 nan 0.000 0.551 177 D N 1.523 121.978 120.400 0.092 0.000 2.350 177 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 177 D C 1.457 177.813 176.300 0.093 0.000 0.968 177 D CA 1.202 55.262 54.000 0.101 0.000 0.894 177 D CB -0.108 40.751 40.800 0.098 0.000 0.909 177 D HN 0.424 nan 8.370 nan 0.000 0.520 178 D N -0.329 120.134 120.400 0.106 0.000 2.342 178 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 178 D C 1.708 178.013 176.300 0.008 0.000 1.101 178 D CA -0.013 54.040 54.000 0.089 0.000 0.837 178 D CB 0.406 41.296 40.800 0.150 0.000 0.938 178 D HN 0.055 nan 8.370 nan 0.000 0.508 179 A N 1.761 124.602 122.820 0.035 0.000 1.933 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 179 A C -0.237 177.389 177.584 0.071 0.000 1.175 179 A CA 1.046 53.061 52.037 -0.035 0.000 0.628 179 A CB -1.122 17.934 19.000 0.094 0.000 0.814 179 A HN 0.149 nan 8.150 nan 0.000 0.444 180 P HA -0.202 nan 4.420 nan 0.000 0.214 180 P C 1.520 178.873 177.300 0.087 0.000 1.163 180 P CA 1.611 64.811 63.100 0.166 0.000 0.889 180 P CB -0.124 31.642 31.700 0.109 0.000 0.790 181 Q N -0.996 118.800 119.800 -0.007 0.000 2.119 181 Q HA -0.104 4.235 4.340 -0.000 0.000 0.201 181 Q C 2.231 178.140 176.000 -0.153 0.000 0.972 181 Q CA 1.496 57.267 55.803 -0.053 0.000 0.847 181 Q CB -0.696 28.010 28.738 -0.052 0.000 0.903 181 Q HN 0.170 nan 8.270 nan 0.000 0.433 182 A N 0.351 122.953 122.820 -0.363 0.000 1.902 182 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 182 A C 1.611 178.943 177.584 -0.420 0.000 1.181 182 A CA 1.124 52.752 52.037 -0.681 0.000 0.623 182 A CB -1.042 17.011 19.000 -1.580 0.000 0.818 182 A HN 0.524 nan 8.150 nan 0.000 0.443 183 W N 0.015 121.198 121.300 -0.195 0.000 2.374 183 W HA -0.139 4.521 4.660 -0.000 0.000 0.288 183 W C 2.643 179.138 176.519 -0.040 0.000 1.218 183 W CA 1.264 58.574 57.345 -0.059 0.000 1.245 183 W CB -0.073 29.406 29.460 0.032 0.000 1.126 183 W HN 0.448 nan 8.180 nan 0.000 0.545 184 Q N 0.213 120.102 119.800 0.149 0.000 2.119 184 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 184 Q C 1.988 178.017 176.000 0.049 0.000 0.972 184 Q CA 1.284 57.135 55.803 0.081 0.000 0.847 184 Q CB -0.221 28.536 28.738 0.031 0.000 0.903 184 Q HN 0.339 nan 8.270 nan 0.000 0.433 185 K N 0.490 120.886 120.400 -0.007 0.000 2.062 185 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 185 K C 2.065 178.670 176.600 0.008 0.000 1.051 185 K CA 0.654 56.925 56.287 -0.027 0.000 0.941 185 K CB -0.071 32.377 32.500 -0.086 0.000 0.719 185 K HN 0.171 nan 8.250 nan 0.000 0.440 186 L N 0.877 122.104 121.223 0.006 0.000 2.131 186 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 186 L C 2.394 179.392 176.870 0.214 0.000 1.092 186 L CA 0.976 55.859 54.840 0.072 0.000 0.759 186 L CB -0.439 41.622 42.059 0.003 0.000 0.903 186 L HN 0.204 nan 8.230 nan 0.000 0.435 187 A N 0.036 123.002 122.820 0.244 0.000 1.940 187 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 187 A C 2.162 179.834 177.584 0.148 0.000 1.176 187 A CA 1.714 53.891 52.037 0.234 0.000 0.631 187 A CB -0.352 18.747 19.000 0.166 0.000 0.814 187 A HN 0.395 nan 8.150 nan 0.000 0.446 188 K N -0.475 119.985 120.400 0.099 0.000 2.362 188 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 188 K C 1.114 177.760 176.600 0.077 0.000 1.046 188 K CA 1.202 57.528 56.287 0.065 0.000 0.952 188 K CB -0.038 32.480 32.500 0.031 0.000 0.753 188 K HN 0.435 nan 8.250 nan 0.000 0.466 189 K N 0.206 120.674 120.400 0.113 0.000 2.358 189 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 189 K C -0.228 176.481 176.600 0.182 0.000 1.030 189 K CA 0.082 56.450 56.287 0.134 0.000 1.097 189 K CB 1.088 33.676 32.500 0.148 0.000 0.862 189 K HN -0.103 nan 8.250 nan 0.000 0.534 190 T N 1.373 116.045 114.554 0.197 0.000 2.723 190 T HA 0.075 4.425 4.350 -0.000 0.000 0.297 190 T C 1.500 176.280 174.700 0.133 0.000 0.925 190 T CA -0.268 61.964 62.100 0.219 0.000 1.030 190 T CB 1.595 70.630 68.868 0.278 0.000 0.905 190 T HN -0.189 nan 8.240 nan 0.000 0.502 191 V N 3.059 123.048 119.914 0.124 0.000 2.283 191 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 191 V C 1.449 177.569 176.094 0.044 0.000 1.039 191 V CA 1.412 63.761 62.300 0.082 0.000 1.016 191 V CB -0.102 31.775 31.823 0.090 0.000 0.650 191 V HN 0.933 nan 8.190 nan 0.000 0.449 192 T N -2.136 112.429 114.554 0.019 0.000 2.718 192 T HA 0.529 4.879 4.350 -0.000 0.000 0.306 192 T C -2.051 172.573 174.700 -0.127 0.000 1.485 192 T CA -0.326 61.755 62.100 -0.030 0.000 0.997 192 T CB 1.816 70.677 68.868 -0.011 0.000 1.504 192 T HN -0.135 nan 8.240 nan 0.000 0.497 193 V N 2.791 122.618 119.914 -0.144 0.000 2.588 193 V HA 0.719 4.838 4.120 -0.000 0.000 0.304 193 V C 0.342 176.391 176.094 -0.075 0.000 1.042 193 V CA -0.631 61.529 62.300 -0.233 0.000 0.877 193 V CB 1.732 33.420 31.823 -0.225 0.000 0.996 193 V HN 1.145 nan 8.190 nan 0.000 0.425 194 T N 0.764 115.290 114.554 -0.046 0.000 2.950 194 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 194 T C 0.655 175.379 174.700 0.039 0.000 1.035 194 T CA -0.755 61.350 62.100 0.009 0.000 1.028 194 T CB 2.162 71.039 68.868 0.014 0.000 1.109 194 T HN 0.488 nan 8.240 nan 0.000 0.514 195 K N 0.330 120.762 120.400 0.053 0.000 2.155 195 K HA 0.205 4.524 4.320 -0.000 0.000 0.203 195 K C 1.104 177.752 176.600 0.081 0.000 1.052 195 K CA 0.838 57.164 56.287 0.065 0.000 0.948 195 K CB -0.152 32.387 32.500 0.065 0.000 0.728 195 K HN 0.801 nan 8.250 nan 0.000 0.448 196 G N -1.413 107.445 108.800 0.097 0.000 2.642 196 G HA2 0.160 4.119 3.960 -0.000 0.000 0.293 196 G HA3 0.160 4.119 3.960 -0.000 0.000 0.293 196 G C -0.728 174.282 174.900 0.184 0.000 1.341 196 G CA -0.795 44.394 45.100 0.147 0.000 0.916 196 G HN 0.257 nan 8.290 nan 0.000 0.474 197 W N 1.263 122.602 121.300 0.065 0.000 2.333 197 W HA -0.155 4.505 4.660 -0.000 0.000 0.316 197 W C 2.465 179.070 176.519 0.143 0.000 1.215 197 W CA 2.429 59.832 57.345 0.096 0.000 1.278 197 W CB -0.178 29.328 29.460 0.078 0.000 1.154 197 W HN 0.446 nan 8.180 nan 0.000 0.486 198 S N 0.150 115.937 115.700 0.144 0.000 2.372 198 S HA -0.357 4.113 4.470 -0.000 0.000 0.227 198 S C 1.712 176.188 174.600 -0.206 0.000 1.044 198 S CA 1.901 60.013 58.200 -0.146 0.000 1.050 198 S CB -0.773 62.574 63.200 0.244 0.000 0.901 198 S HN 0.530 nan 8.310 nan 0.000 0.447 199 E N 0.961 121.126 120.200 -0.058 0.000 2.051 199 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 199 E C 2.281 178.829 176.600 -0.086 0.000 0.991 199 E CA 0.961 57.335 56.400 -0.043 0.000 0.799 199 E CB -0.275 29.430 29.700 0.008 0.000 0.748 199 E HN 0.465 nan 8.360 nan 0.000 0.449 200 A N 0.400 123.160 122.820 -0.100 0.000 1.892 200 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 200 A C 2.079 179.600 177.584 -0.105 0.000 1.188 200 A CA 1.711 53.703 52.037 -0.075 0.000 0.631 200 A CB -1.096 17.881 19.000 -0.038 0.000 0.822 200 A HN 0.568 nan 8.150 nan 0.000 0.447 201 Y N 0.375 120.384 120.300 -0.484 0.000 2.242 201 Y HA -0.020 4.529 4.550 -0.000 0.000 0.291 201 Y C 2.552 178.347 175.900 -0.176 0.000 1.137 201 Y CA 1.245 59.090 58.100 -0.424 0.000 1.181 201 Y CB -0.453 37.392 38.460 -1.026 0.000 0.989 201 Y HN 0.302 nan 8.280 nan 0.000 0.527 202 G N -0.004 108.718 108.800 -0.131 0.000 2.418 202 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 202 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 202 G C 1.609 176.465 174.900 -0.073 0.000 1.158 202 G CA 1.142 46.187 45.100 -0.092 0.000 0.771 202 G HN 0.411 nan 8.290 nan 0.000 0.545 203 L N -0.643 120.553 121.223 -0.046 0.000 2.083 203 L HA -0.018 4.321 4.340 -0.000 0.000 0.209 203 L C 2.551 179.414 176.870 -0.012 0.000 1.083 203 L CA 1.088 55.916 54.840 -0.019 0.000 0.752 203 L CB -0.446 41.617 42.059 0.007 0.000 0.899 203 L HN 0.271 nan 8.230 nan 0.000 0.433 204 F N 0.865 120.722 119.950 -0.156 0.000 2.102 204 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 204 F C 2.161 177.866 175.800 -0.160 0.000 1.105 204 F CA 1.535 59.435 58.000 -0.167 0.000 1.239 204 F CB -0.328 38.492 39.000 -0.301 0.000 0.991 204 F HN -0.138 nan 8.300 nan 0.000 0.474 205 L N 0.214 121.197 121.223 -0.401 0.000 2.191 205 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 205 L C 1.927 178.627 176.870 -0.284 0.000 1.103 205 L CA 1.362 55.955 54.840 -0.411 0.000 0.769 205 L CB -0.662 41.289 42.059 -0.179 0.000 0.908 205 L HN 0.123 nan 8.230 nan 0.000 0.438 206 K N 0.012 120.291 120.400 -0.201 0.000 2.458 206 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 206 K C 1.178 177.695 176.600 -0.138 0.000 1.024 206 K CA 0.516 56.724 56.287 -0.131 0.000 1.108 206 K CB 0.213 32.666 32.500 -0.078 0.000 0.846 206 K HN 0.365 nan 8.250 nan 0.000 0.518 207 G N 1.690 110.356 108.800 -0.223 0.000 2.148 207 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 207 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 207 G C 0.546 175.401 174.900 -0.074 0.000 0.981 207 G CA 0.200 45.195 45.100 -0.174 0.000 0.670 207 G HN 0.299 nan 8.290 nan 0.000 0.528 208 E N 0.036 120.210 120.200 -0.044 0.000 2.478 208 E HA 0.124 4.473 4.350 -0.000 0.000 0.198 208 E C 1.426 178.069 176.600 0.072 0.000 1.046 208 E CA 1.229 57.639 56.400 0.016 0.000 0.870 208 E CB 0.148 29.860 29.700 0.019 0.000 0.818 208 E HN 1.093 nan 8.360 nan 0.000 0.527 209 S N -1.148 114.621 115.700 0.115 0.000 2.596 209 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 209 S C -0.067 174.704 174.600 0.285 0.000 1.155 209 S CA -0.878 57.447 58.200 0.208 0.000 0.827 209 S CB 1.632 64.987 63.200 0.259 0.000 1.130 209 S HN -0.242 nan 8.310 nan 0.000 0.467 210 D N 0.259 120.841 120.400 0.303 0.000 2.305 210 D HA 0.297 4.936 4.640 -0.000 0.000 0.206 210 D C 0.071 176.630 176.300 0.431 0.000 0.974 210 D CA 0.883 55.083 54.000 0.334 0.000 0.871 210 D CB 0.095 41.062 40.800 0.278 0.000 0.947 210 D HN 0.396 nan 8.370 nan 0.000 0.516 211 L N 0.125 121.564 121.223 0.359 0.000 2.434 211 L HA 0.401 4.740 4.340 -0.000 0.000 0.260 211 L C -0.887 176.120 176.870 0.228 0.000 0.983 211 L CA -1.016 53.977 54.840 0.257 0.000 0.820 211 L CB 2.881 45.066 42.059 0.210 0.000 1.361 211 L HN -0.276 nan 8.230 nan 0.000 0.410 212 V N -0.003 119.915 119.914 0.007 0.000 2.841 212 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 212 V C -0.696 175.393 176.094 -0.008 0.000 1.090 212 V CA -0.959 61.355 62.300 0.022 0.000 0.930 212 V CB 1.947 33.654 31.823 -0.194 0.000 1.014 212 V HN 0.617 nan 8.190 nan 0.000 0.425 213 L N 3.348 124.519 121.223 -0.088 0.000 2.369 213 L HA 0.675 5.014 4.340 -0.000 0.000 0.279 213 L C 0.434 177.302 176.870 -0.004 0.000 1.108 213 L CA 1.443 56.055 54.840 -0.381 0.000 0.852 213 L CB 0.633 42.458 42.059 -0.389 0.000 1.169 213 L HN 1.086 nan 8.230 nan 0.000 0.452 214 S N 2.997 118.706 115.700 0.016 0.000 4.294 214 S HA 0.588 5.058 4.470 -0.000 0.000 0.254 214 S C -1.490 173.065 174.600 -0.076 0.000 1.087 214 S CA -0.394 57.932 58.200 0.211 0.000 1.452 214 S CB 0.252 63.761 63.200 0.515 0.000 1.502 214 S HN 0.438 nan 8.310 nan 0.000 0.698 215 Y N 0.751 121.101 120.300 0.083 0.000 2.545 215 Y HA 0.327 4.876 4.550 -0.000 0.000 0.348 215 Y C 1.539 177.436 175.900 -0.005 0.000 1.002 215 Y CA -0.148 57.950 58.100 -0.004 0.000 1.039 215 Y CB 1.494 39.885 38.460 -0.116 0.000 1.271 215 Y HN 0.715 nan 8.280 nan 0.000 0.467 216 T N -4.400 110.244 114.554 0.151 0.000 2.977 216 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 216 T C 1.166 175.893 174.700 0.045 0.000 1.105 216 T CA 1.799 63.937 62.100 0.063 0.000 1.116 216 T CB -0.588 68.304 68.868 0.040 0.000 0.878 216 T HN 0.794 nan 8.240 nan 0.000 0.509 217 T N -1.464 113.106 114.554 0.027 0.000 3.060 217 T HA 0.233 4.583 4.350 -0.000 0.000 0.249 217 T C 2.065 176.697 174.700 -0.113 0.000 1.079 217 T CA 0.320 62.337 62.100 -0.139 0.000 1.013 217 T CB -0.282 68.421 68.868 -0.274 0.000 0.975 217 T HN 0.293 nan 8.240 nan 0.000 0.518 218 S N 2.945 118.643 115.700 -0.003 0.000 2.383 218 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 218 S C -0.634 173.970 174.600 0.005 0.000 1.030 218 S CA 1.185 59.380 58.200 -0.007 0.000 1.002 218 S CB -1.102 62.184 63.200 0.143 0.000 0.829 218 S HN 0.468 nan 8.310 nan 0.000 0.467 219 P HA 0.003 nan 4.420 nan 0.000 0.218 219 P C 1.373 178.610 177.300 -0.106 0.000 1.149 219 P CA 1.188 64.334 63.100 0.077 0.000 0.817 219 P CB -0.091 31.625 31.700 0.026 0.000 0.785 220 A N -1.104 121.539 122.820 -0.295 0.000 1.978 220 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 220 A C 2.211 179.392 177.584 -0.671 0.000 1.170 220 A CA 1.560 53.330 52.037 -0.446 0.000 0.636 220 A CB -1.878 16.651 19.000 -0.785 0.000 0.810 220 A HN 0.195 nan 8.150 nan 0.000 0.448 221 Y N 0.595 120.164 120.300 -1.218 0.000 2.114 221 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 221 Y C 2.298 177.620 175.900 -0.963 0.000 1.143 221 Y CA 2.392 59.346 58.100 -1.910 0.000 1.135 221 Y CB -0.803 36.578 38.460 -1.798 0.000 0.980 221 Y HN 0.546 nan 8.280 nan 0.000 0.499 222 H N -0.461 118.212 119.070 -0.660 0.000 2.389 222 H HA -0.078 4.477 4.556 -0.000 0.000 0.299 222 H C 2.302 177.435 175.328 -0.324 0.000 1.081 222 H CA 1.930 57.683 56.048 -0.492 0.000 1.345 222 H CB -0.292 29.387 29.762 -0.137 0.000 1.393 222 H HN 0.356 nan 8.280 nan 0.000 0.520 223 I N -0.115 120.368 120.570 -0.145 0.000 2.142 223 I HA -0.249 3.920 4.170 -0.000 0.000 0.240 223 I C 1.489 177.552 176.117 -0.090 0.000 1.078 223 I CA 1.206 62.456 61.300 -0.083 0.000 1.343 223 I CB -0.138 37.824 38.000 -0.063 0.000 1.046 223 I HN 0.153 nan 8.210 nan 0.000 0.405 224 L N -0.233 120.926 121.223 -0.106 0.000 2.162 224 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 224 L C 2.365 179.211 176.870 -0.040 0.000 1.086 224 L CA 1.465 56.315 54.840 0.017 0.000 0.778 224 L CB -0.616 41.593 42.059 0.250 0.000 0.928 224 L HN 0.144 nan 8.230 nan 0.000 0.446 225 E N -0.081 119.971 120.200 -0.246 0.000 2.250 225 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 225 E C 1.079 177.526 176.600 -0.256 0.000 0.986 225 E CA 0.583 56.825 56.400 -0.264 0.000 0.849 225 E CB 0.245 29.630 29.700 -0.525 0.000 0.797 225 E HN 0.580 nan 8.360 nan 0.000 0.482 226 E N 0.389 120.415 120.200 -0.291 0.000 2.660 226 E HA 0.100 4.450 4.350 -0.000 0.000 0.216 226 E C -0.306 176.255 176.600 -0.065 0.000 0.986 226 E CA -0.280 56.032 56.400 -0.148 0.000 1.037 226 E CB 0.550 30.175 29.700 -0.125 0.000 1.041 226 E HN -0.170 nan 8.360 nan 0.000 0.480 227 K N 1.479 121.841 120.400 -0.064 0.000 2.975 227 K HA -0.200 4.119 4.320 -0.000 0.000 0.257 227 K C -0.790 175.805 176.600 -0.008 0.000 1.005 227 K CA 0.884 57.155 56.287 -0.025 0.000 0.738 227 K CB -1.401 31.091 32.500 -0.013 0.000 1.236 227 K HN 0.141 nan 8.250 nan 0.000 0.483 228 K N -0.012 120.392 120.400 0.005 0.000 2.235 228 K HA 0.232 4.552 4.320 -0.000 0.000 0.266 228 K C -0.334 176.297 176.600 0.052 0.000 0.980 228 K CA -0.536 55.777 56.287 0.043 0.000 0.849 228 K CB 1.184 33.756 32.500 0.120 0.000 1.098 228 K HN -0.004 nan 8.250 nan 0.000 0.445 229 D N 0.615 121.021 120.400 0.009 0.000 2.462 229 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 229 D C 0.987 177.257 176.300 -0.051 0.000 1.173 229 D CA 0.037 54.035 54.000 -0.004 0.000 0.831 229 D CB 0.386 41.179 40.800 -0.011 0.000 1.001 229 D HN 0.465 nan 8.370 nan 0.000 0.499 230 N N 0.090 118.722 118.700 -0.112 0.000 2.463 230 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 230 N C -0.182 175.090 175.510 -0.396 0.000 1.078 230 N CA 0.239 53.136 53.050 -0.256 0.000 0.902 230 N CB -0.094 38.192 38.487 -0.335 0.000 0.970 230 N HN 0.191 nan 8.380 nan 0.000 0.451 231 Y N 0.959 121.142 120.300 -0.194 0.000 2.310 231 Y HA 0.578 5.127 4.550 -0.000 0.000 0.326 231 Y C 0.678 176.433 175.900 -0.243 0.000 1.151 231 Y CA -0.564 57.390 58.100 -0.244 0.000 1.195 231 Y CB 1.469 39.742 38.460 -0.311 0.000 1.210 231 Y HN 0.148 nan 8.280 nan 0.000 0.483 232 A N 1.393 124.064 122.820 -0.248 0.000 2.587 232 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 232 A C -1.550 175.944 177.584 -0.150 0.000 1.087 232 A CA -0.702 51.185 52.037 -0.250 0.000 0.692 232 A CB 0.924 19.700 19.000 -0.372 0.000 1.291 232 A HN 0.807 nan 8.150 nan 0.000 0.407 233 A N 0.725 123.560 122.820 0.026 0.000 2.260 233 A HA 0.709 5.029 4.320 -0.000 0.000 0.314 233 A C 0.459 178.172 177.584 0.213 0.000 1.257 233 A CA 0.166 52.276 52.037 0.121 0.000 0.871 233 A CB 0.169 19.204 19.000 0.059 0.000 1.166 233 A HN 2.301 nan 8.150 nan 0.000 0.522 234 A N 3.709 126.724 122.820 0.325 0.000 2.488 234 A HA 0.404 4.724 4.320 -0.000 0.000 0.249 234 A C 0.117 177.788 177.584 0.145 0.000 1.083 234 A CA -0.354 51.843 52.037 0.268 0.000 0.768 234 A CB -0.107 18.966 19.000 0.123 0.000 1.017 234 A HN 0.788 nan 8.150 nan 0.000 0.496 235 N N 2.001 120.857 118.700 0.261 0.000 2.419 235 N HA 0.349 5.089 4.740 -0.000 0.000 0.264 235 N C -1.353 174.524 175.510 0.612 0.000 1.031 235 N CA 0.112 53.392 53.050 0.383 0.000 0.951 235 N CB 0.753 39.387 38.487 0.245 0.000 1.101 235 N HN 0.400 nan 8.380 nan 0.000 0.488 236 F N 0.909 121.113 119.950 0.423 0.000 2.420 236 F HA 0.154 4.681 4.527 -0.000 0.000 0.342 236 F C 2.020 177.875 175.800 0.092 0.000 1.113 236 F CA -1.737 56.346 58.000 0.137 0.000 1.059 236 F CB 1.052 40.090 39.000 0.063 0.000 1.128 236 F HN 0.401 nan 8.300 nan 0.000 0.475 237 S N 1.368 117.184 115.700 0.192 0.000 2.419 237 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 237 S C 1.255 175.903 174.600 0.079 0.000 1.019 237 S CA 1.458 59.718 58.200 0.100 0.000 0.982 237 S CB -0.428 62.785 63.200 0.022 0.000 0.789 237 S HN 0.644 nan 8.310 nan 0.000 0.490 238 E N 1.372 121.619 120.200 0.078 0.000 2.347 238 E HA 0.391 4.741 4.350 -0.000 0.000 0.196 238 E C 1.138 177.818 176.600 0.134 0.000 1.008 238 E CA 0.563 57.007 56.400 0.072 0.000 0.852 238 E CB -0.321 29.404 29.700 0.041 0.000 0.783 238 E HN 0.755 nan 8.360 nan 0.000 0.505 239 G N -0.385 108.517 108.800 0.169 0.000 2.479 239 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 239 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 239 G C -1.303 173.613 174.900 0.027 0.000 1.295 239 G CA -0.882 44.298 45.100 0.135 0.000 0.922 239 G HN 0.153 nan 8.290 nan 0.000 0.582 240 H N -1.032 118.023 119.070 -0.024 0.000 2.637 240 H HA 0.462 5.018 4.556 -0.000 0.000 0.363 240 H C -0.958 174.217 175.328 -0.254 0.000 1.131 240 H CA -0.464 55.395 56.048 -0.315 0.000 1.183 240 H CB 2.110 31.728 29.762 -0.241 0.000 1.637 240 H HN 0.518 nan 8.280 nan 0.000 0.531 241 Y N 2.269 122.304 120.300 -0.441 0.000 2.377 241 Y HA 0.067 4.616 4.550 -0.000 0.000 0.330 241 Y C -0.125 175.751 175.900 -0.041 0.000 1.108 241 Y CA -0.069 57.941 58.100 -0.150 0.000 1.308 241 Y CB 0.455 38.880 38.460 -0.059 0.000 1.216 241 Y HN 0.400 nan 8.280 nan 0.000 0.518 242 L N 6.602 127.752 121.223 -0.120 0.000 2.350 242 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 242 L C -0.739 176.117 176.870 -0.023 0.000 1.099 242 L CA -0.367 54.383 54.840 -0.150 0.000 0.808 242 L CB 1.160 43.112 42.059 -0.179 0.000 1.149 242 L HN 0.727 nan 8.230 nan 0.000 0.442 243 Q N 3.442 123.114 119.800 -0.213 0.000 2.337 243 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 243 Q C -1.985 173.959 176.000 -0.092 0.000 1.043 243 Q CA -0.706 55.050 55.803 -0.079 0.000 0.794 243 Q CB 2.449 31.057 28.738 -0.216 0.000 1.281 243 Q HN 0.513 nan 8.270 nan 0.000 0.446 244 V N 4.281 124.175 119.914 -0.033 0.000 2.380 244 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 244 V C -0.606 175.356 176.094 -0.220 0.000 1.015 244 V CA -0.678 61.544 62.300 -0.131 0.000 0.834 244 V CB 1.456 33.237 31.823 -0.069 0.000 1.009 244 V HN 0.810 nan 8.190 nan 0.000 0.428 245 E N 3.231 123.181 120.200 -0.416 0.000 2.338 245 E HA 0.471 4.820 4.350 -0.000 0.000 0.272 245 E C -0.245 175.977 176.600 -0.630 0.000 1.029 245 E CA -0.153 55.935 56.400 -0.520 0.000 0.872 245 E CB 2.065 31.273 29.700 -0.820 0.000 1.015 245 E HN 0.595 nan 8.360 nan 0.000 0.417 246 V N -1.334 118.482 119.914 -0.164 0.000 3.155 246 V HA 0.953 5.073 4.120 -0.000 0.000 0.313 246 V C -0.734 175.518 176.094 0.263 0.000 1.162 246 V CA -0.864 61.449 62.300 0.021 0.000 1.048 246 V CB 1.766 33.621 31.823 0.054 0.000 1.092 246 V HN 0.744 nan 8.190 nan 0.000 0.447 247 A N 0.448 123.392 122.820 0.208 0.000 2.527 247 A HA 1.113 5.432 4.320 -0.000 0.000 0.293 247 A C -0.358 177.290 177.584 0.107 0.000 1.117 247 A CA -0.335 51.791 52.037 0.149 0.000 0.723 247 A CB 1.681 20.724 19.000 0.072 0.000 1.313 247 A HN 2.733 nan 8.150 nan 0.000 0.411 248 A N 0.577 123.452 122.820 0.092 0.000 2.605 248 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 248 A C -0.653 177.046 177.584 0.191 0.000 1.062 248 A CA -0.568 51.481 52.037 0.021 0.000 0.682 248 A CB 0.977 19.788 19.000 -0.316 0.000 1.278 248 A HN 1.517 nan 8.150 nan 0.000 0.410 249 R N 0.167 120.758 120.500 0.152 0.000 2.486 249 R HA 0.720 5.060 4.340 -0.000 0.000 0.286 249 R C -0.007 176.393 176.300 0.167 0.000 0.999 249 R CA 0.153 56.334 56.100 0.134 0.000 0.993 249 R CB 0.967 31.303 30.300 0.060 0.000 1.084 249 R HN 0.790 nan 8.270 nan 0.000 0.487 250 T N -1.007 113.563 114.554 0.026 0.000 2.910 250 T HA 0.330 4.679 4.350 -0.000 0.000 0.293 250 T C 1.270 175.925 174.700 -0.076 0.000 1.015 250 T CA -0.361 61.670 62.100 -0.116 0.000 1.094 250 T CB 1.668 70.406 68.868 -0.217 0.000 0.968 250 T HN 0.700 nan 8.240 nan 0.000 0.521 251 A N 1.774 124.539 122.820 -0.092 0.000 2.014 251 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 251 A C 2.442 179.991 177.584 -0.059 0.000 1.163 251 A CA 1.135 53.139 52.037 -0.055 0.000 0.652 251 A CB -1.116 17.856 19.000 -0.046 0.000 0.808 251 A HN 1.187 nan 8.150 nan 0.000 0.449 252 A N -0.625 122.144 122.820 -0.085 0.000 2.169 252 A HA 0.286 4.606 4.320 -0.000 0.000 0.212 252 A C 1.474 179.017 177.584 -0.068 0.000 1.153 252 A CA 0.753 52.746 52.037 -0.073 0.000 0.756 252 A CB -0.638 18.311 19.000 -0.085 0.000 0.813 252 A HN 0.505 nan 8.150 nan 0.000 0.471 253 S N 0.052 115.706 115.700 -0.076 0.000 2.571 253 S HA -0.025 4.445 4.470 -0.000 0.000 0.298 253 S C 0.789 175.361 174.600 -0.046 0.000 1.280 253 S CA 0.308 58.468 58.200 -0.067 0.000 1.052 253 S CB 0.236 63.401 63.200 -0.059 0.000 0.799 253 S HN 0.474 nan 8.310 nan 0.000 0.501 254 K N 2.222 122.596 120.400 -0.043 0.000 2.397 254 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 254 K C -0.028 176.559 176.600 -0.022 0.000 1.022 254 K CA 0.007 56.277 56.287 -0.030 0.000 1.141 254 K CB 0.316 32.798 32.500 -0.029 0.000 0.857 254 K HN 0.505 nan 8.250 nan 0.000 0.514 255 Q N 0.266 120.054 119.800 -0.021 0.000 2.506 255 Q HA 0.125 4.465 4.340 -0.000 0.000 0.380 255 Q C -2.158 173.845 176.000 0.005 0.000 0.867 255 Q CA -1.418 54.381 55.803 -0.007 0.000 1.093 255 Q CB 1.097 29.831 28.738 -0.007 0.000 1.388 255 Q HN 0.089 nan 8.270 nan 0.000 0.400 256 P HA -0.202 nan 4.420 nan 0.000 0.214 256 P C 0.727 178.045 177.300 0.030 0.000 1.163 256 P CA 1.409 64.516 63.100 0.011 0.000 0.889 256 P CB 0.612 32.314 31.700 0.004 0.000 0.790 257 E N -0.297 119.921 120.200 0.029 0.000 2.058 257 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 257 E C 2.080 178.722 176.600 0.071 0.000 0.997 257 E CA 0.855 57.279 56.400 0.040 0.000 0.801 257 E CB -1.215 28.502 29.700 0.028 0.000 0.746 257 E HN 0.092 nan 8.360 nan 0.000 0.450 258 L N 0.078 121.345 121.223 0.074 0.000 2.141 258 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 258 L C 1.961 178.940 176.870 0.182 0.000 1.094 258 L CA 1.743 56.660 54.840 0.128 0.000 0.763 258 L CB -0.736 41.377 42.059 0.091 0.000 0.908 258 L HN 0.132 nan 8.230 nan 0.000 0.437 259 A N -1.516 121.369 122.820 0.109 0.000 1.898 259 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 259 A C 2.192 179.861 177.584 0.142 0.000 1.181 259 A CA 1.427 53.527 52.037 0.104 0.000 0.620 259 A CB -0.444 18.583 19.000 0.044 0.000 0.819 259 A HN 0.559 nan 8.150 nan 0.000 0.442 260 Q N -0.295 119.568 119.800 0.106 0.000 2.084 260 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 260 Q C 2.073 178.147 176.000 0.124 0.000 0.978 260 Q CA 1.675 57.531 55.803 0.088 0.000 0.844 260 Q CB -0.198 28.576 28.738 0.060 0.000 0.898 260 Q HN 0.637 nan 8.270 nan 0.000 0.426 261 K N -0.016 120.493 120.400 0.180 0.000 2.063 261 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 261 K C 1.855 178.656 176.600 0.334 0.000 1.048 261 K CA 1.362 57.802 56.287 0.256 0.000 0.928 261 K CB -0.265 32.410 32.500 0.291 0.000 0.713 261 K HN 0.131 nan 8.250 nan 0.000 0.442 262 F N 1.704 121.726 119.950 0.119 0.000 2.134 262 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 262 F C 1.799 177.553 175.800 -0.076 0.000 1.097 262 F CA 1.233 59.091 58.000 -0.238 0.000 1.264 262 F CB -0.059 38.660 39.000 -0.468 0.000 1.001 262 F HN -0.091 nan 8.300 nan 0.000 0.479 263 L N -0.125 121.073 121.223 -0.042 0.000 2.046 263 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 263 L C 2.504 179.254 176.870 -0.199 0.000 1.077 263 L CA 1.634 56.380 54.840 -0.156 0.000 0.747 263 L CB -0.855 41.187 42.059 -0.030 0.000 0.896 263 L HN 0.222 nan 8.230 nan 0.000 0.432 264 Q N 0.218 119.977 119.800 -0.068 0.000 2.079 264 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 264 Q C 1.008 176.969 176.000 -0.066 0.000 0.974 264 Q CA 1.047 56.821 55.803 -0.048 0.000 0.840 264 Q CB -0.285 28.471 28.738 0.029 0.000 0.898 264 Q HN 0.326 nan 8.270 nan 0.000 0.430 268 S N 0.970 116.493 115.700 -0.295 0.000 2.645 268 S HA 0.448 4.917 4.470 -0.000 0.000 0.266 268 S C -1.405 173.074 174.600 -0.201 0.000 1.258 268 S CA -0.661 57.411 58.200 -0.213 0.000 0.990 268 S CB 1.518 64.600 63.200 -0.197 0.000 0.967 268 S HN 0.092 nan 8.310 nan 0.000 0.556 269 P HA -0.004 nan 4.420 nan 0.000 0.218 269 P C 1.570 178.801 177.300 -0.115 0.000 1.149 269 P CA 1.726 64.766 63.100 -0.100 0.000 0.817 269 P CB -0.252 31.409 31.700 -0.066 0.000 0.785 270 A N -1.201 121.536 122.820 -0.139 0.000 1.892 270 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 270 A C 2.139 179.612 177.584 -0.186 0.000 1.188 270 A CA 1.665 53.641 52.037 -0.103 0.000 0.631 270 A CB -1.760 17.263 19.000 0.039 0.000 0.822 270 A HN 0.205 nan 8.150 nan 0.000 0.447 271 F N -0.167 119.429 119.950 -0.590 0.000 2.118 271 F HA -0.110 4.417 4.527 -0.000 0.000 0.293 271 F C 2.615 178.251 175.800 -0.273 0.000 1.102 271 F CA 1.535 59.240 58.000 -0.492 0.000 1.247 271 F CB -0.120 38.422 39.000 -0.762 0.000 1.017 271 F HN 0.134 nan 8.300 nan 0.000 0.475 272 Q N 0.616 120.494 119.800 0.130 0.000 2.197 272 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 272 Q C 1.674 177.636 176.000 -0.063 0.000 0.984 272 Q CA 1.227 57.074 55.803 0.073 0.000 0.869 272 Q CB -0.876 27.855 28.738 -0.011 0.000 0.906 272 Q HN 0.511 nan 8.270 nan 0.000 0.426 273 N N -0.049 118.586 118.700 -0.109 0.000 2.512 273 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 273 N C 1.198 176.594 175.510 -0.190 0.000 1.073 273 N CA 0.847 53.813 53.050 -0.140 0.000 0.911 273 N CB 0.225 38.644 38.487 -0.113 0.000 0.964 273 N HN 0.215 nan 8.380 nan 0.000 0.447 274 A N 0.279 122.956 122.820 -0.238 0.000 2.147 274 A HA 0.105 4.425 4.320 -0.000 0.000 0.211 274 A C 2.016 179.394 177.584 -0.343 0.000 1.160 274 A CA -0.025 51.827 52.037 -0.309 0.000 0.781 274 A CB 0.102 18.866 19.000 -0.395 0.000 0.842 274 A HN 0.017 nan 8.150 nan 0.000 0.475 275 I N 0.745 121.157 120.570 -0.264 0.000 2.099 275 I HA -0.147 4.023 4.170 -0.000 0.000 0.239 275 I C -0.366 175.552 176.117 -0.331 0.000 1.066 275 I CA 1.509 62.685 61.300 -0.206 0.000 1.324 275 I CB -2.251 35.731 38.000 -0.031 0.000 1.037 275 I HN 0.120 nan 8.210 nan 0.000 0.401 276 P HA -0.154 nan 4.420 nan 0.000 0.214 276 P C 1.443 178.306 177.300 -0.728 0.000 1.169 276 P CA 2.482 65.311 63.100 -0.451 0.000 0.908 276 P CB -0.212 31.161 31.700 -0.545 0.000 0.791 277 T N -5.475 108.594 114.554 -0.808 0.000 3.122 277 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 277 T C 1.590 175.644 174.700 -1.076 0.000 1.067 277 T CA 0.497 61.825 62.100 -1.287 0.000 0.966 277 T CB -0.446 68.120 68.868 -0.503 0.000 1.002 277 T HN 0.082 nan 8.240 nan 0.000 0.542 278 G N 1.279 109.582 108.800 -0.828 0.000 2.763 278 G HA2 0.103 4.063 3.960 -0.000 0.000 0.205 278 G HA3 0.103 4.063 3.960 -0.000 0.000 0.205 278 G C 1.339 175.974 174.900 -0.441 0.000 1.137 278 G CA -0.188 44.604 45.100 -0.513 0.000 0.839 278 G HN 0.445 nan 8.290 nan 0.000 0.596 279 N N -1.059 117.395 118.700 -0.411 0.000 2.220 279 N HA 0.157 4.897 4.740 -0.000 0.000 0.195 279 N C -0.283 175.151 175.510 -0.126 0.000 1.123 279 N CA -0.751 52.209 53.050 -0.150 0.000 0.874 279 N CB 0.304 38.820 38.487 0.049 0.000 0.995 279 N HN 0.401 nan 8.380 nan 0.000 0.498 283 P HA 0.091 nan 4.420 nan 0.000 0.269 283 P C 0.538 177.842 177.300 0.006 0.000 1.215 283 P CA -0.002 63.056 63.100 -0.070 0.000 0.780 283 P CB 1.296 32.950 31.700 -0.076 0.000 0.898 284 V N 1.515 121.441 119.914 0.019 0.000 3.506 284 V HA 0.218 4.338 4.120 -0.000 0.000 0.263 284 V C 0.520 176.613 176.094 -0.002 0.000 1.203 284 V CA 0.877 63.203 62.300 0.044 0.000 1.133 284 V CB -0.671 31.108 31.823 -0.072 0.000 0.802 284 V HN 0.596 nan 8.190 nan 0.000 0.459 285 A N 0.421 123.227 122.820 -0.023 0.000 2.312 285 A HA 0.498 4.818 4.320 -0.000 0.000 0.326 285 A C 0.060 177.629 177.584 -0.026 0.000 1.172 285 A CA -0.642 51.372 52.037 -0.038 0.000 0.821 285 A CB 0.283 19.245 19.000 -0.063 0.000 1.166 285 A HN 0.358 nan 8.150 nan 0.000 0.493 286 N N 1.485 120.171 118.700 -0.024 0.000 2.598 286 N HA 0.069 4.809 4.740 -0.000 0.000 0.300 286 N C -0.346 175.143 175.510 -0.035 0.000 1.224 286 N CA 0.445 53.482 53.050 -0.021 0.000 1.125 286 N CB 0.311 38.787 38.487 -0.018 0.000 1.468 286 N HN 0.463 nan 8.380 nan 0.000 0.504 287 V N 0.645 120.531 119.914 -0.047 0.000 2.994 287 V HA 0.366 4.486 4.120 -0.000 0.000 0.318 287 V C 0.378 176.428 176.094 -0.074 0.000 1.085 287 V CA -0.632 61.630 62.300 -0.063 0.000 0.998 287 V CB 2.216 33.991 31.823 -0.080 0.000 1.063 287 V HN 0.343 nan 8.190 nan 0.000 0.447 288 T N 5.320 119.828 114.554 -0.078 0.000 2.832 288 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 288 T C -0.381 174.238 174.700 -0.134 0.000 0.968 288 T CA -0.194 61.858 62.100 -0.081 0.000 1.107 288 T CB -0.195 68.639 68.868 -0.057 0.000 0.916 288 T HN 0.533 nan 8.240 nan 0.000 0.517 289 L N 8.071 129.202 121.223 -0.153 0.000 2.292 289 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 289 L C -1.314 175.456 176.870 -0.167 0.000 1.065 289 L CA -1.960 52.707 54.840 -0.288 0.000 0.806 289 L CB 0.944 42.792 42.059 -0.352 0.000 1.175 289 L HN 0.575 nan 8.230 nan 0.000 0.431 290 P HA 0.101 nan 4.420 nan 0.000 0.271 290 P C -0.662 176.720 177.300 0.136 0.000 1.233 290 P CA -0.543 62.562 63.100 0.008 0.000 0.789 290 P CB 0.708 32.433 31.700 0.042 0.000 0.951 291 A N 0.385 123.280 122.820 0.125 0.000 2.520 291 A HA 0.449 4.769 4.320 -0.000 0.000 0.245 291 A C 1.305 179.007 177.584 0.197 0.000 1.072 291 A CA 0.782 52.903 52.037 0.140 0.000 0.761 291 A CB -1.039 18.015 19.000 0.089 0.000 1.004 291 A HN 0.917 nan 8.150 nan 0.000 0.499 292 G N 0.632 109.549 108.800 0.196 0.000 2.428 292 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.199 292 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.199 292 G C 0.647 175.637 174.900 0.149 0.000 1.005 292 G CA 0.437 45.630 45.100 0.156 0.000 0.671 292 G HN 0.572 nan 8.290 nan 0.000 0.485 293 F N 2.356 122.360 119.950 0.090 0.000 2.407 293 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 293 F C 2.394 178.261 175.800 0.111 0.000 1.097 293 F CA 1.804 59.867 58.000 0.106 0.000 1.422 293 F CB 0.140 39.209 39.000 0.117 0.000 1.067 293 F HN 0.313 nan 8.300 nan 0.000 0.539 294 E N -0.073 120.271 120.200 0.241 0.000 2.418 294 E HA -0.118 4.231 4.350 -0.000 0.000 0.197 294 E C 1.508 178.171 176.600 0.104 0.000 1.026 294 E CA 0.710 57.205 56.400 0.159 0.000 0.862 294 E CB -0.531 29.239 29.700 0.118 0.000 0.799 294 E HN 0.264 nan 8.360 nan 0.000 0.518 295 K N 0.345 120.793 120.400 0.080 0.000 2.366 295 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 295 K C 0.452 177.070 176.600 0.031 0.000 1.044 295 K CA 0.199 56.512 56.287 0.043 0.000 0.973 295 K CB -0.034 32.479 32.500 0.022 0.000 0.767 295 K HN 0.148 nan 8.250 nan 0.000 0.475 296 L N 0.357 121.603 121.223 0.039 0.000 2.482 296 L HA 0.147 4.487 4.340 -0.000 0.000 0.242 296 L C 0.304 177.207 176.870 0.056 0.000 1.210 296 L CA -0.287 54.575 54.840 0.035 0.000 0.819 296 L CB 0.691 42.773 42.059 0.040 0.000 1.203 296 L HN -0.132 nan 8.230 nan 0.000 0.495 297 T N 0.308 114.883 114.554 0.035 0.000 2.812 297 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 297 T C -0.509 174.163 174.700 -0.048 0.000 0.990 297 T CA -0.783 61.319 62.100 0.003 0.000 0.960 297 T CB 1.329 70.192 68.868 -0.007 0.000 0.948 297 T HN 0.343 nan 8.240 nan 0.000 0.438 298 K N 4.217 124.572 120.400 -0.075 0.000 2.227 298 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 298 K C -2.097 174.342 176.600 -0.267 0.000 1.041 298 K CA -1.849 54.309 56.287 -0.215 0.000 0.905 298 K CB 0.739 33.135 32.500 -0.174 0.000 1.068 298 K HN 0.393 nan 8.250 nan 0.000 0.470 299 P HA -0.084 nan 4.420 nan 0.000 0.262 299 P C -0.010 177.205 177.300 -0.142 0.000 1.182 299 P CA 0.172 63.126 63.100 -0.244 0.000 0.761 299 P CB 1.091 32.618 31.700 -0.288 0.000 0.795 300 A N 3.786 126.588 122.820 -0.031 0.000 1.930 300 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 300 A C 1.072 178.646 177.584 -0.017 0.000 1.175 300 A CA 1.304 53.330 52.037 -0.018 0.000 0.627 300 A CB -0.569 18.441 19.000 0.016 0.000 0.815 300 A HN 0.602 nan 8.150 nan 0.000 0.443 301 T N 0.500 115.060 114.554 0.009 0.000 2.807 301 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 301 T C -0.755 173.941 174.700 -0.007 0.000 0.993 301 T CA -0.234 61.867 62.100 0.002 0.000 0.970 301 T CB 1.565 70.447 68.868 0.023 0.000 0.950 301 T HN 0.111 nan 8.240 nan 0.000 0.441 302 T N 4.337 118.872 114.554 -0.033 0.000 2.779 302 T HA 0.590 4.939 4.350 -0.000 0.000 0.280 302 T C -0.218 174.416 174.700 -0.110 0.000 0.987 302 T CA -0.581 61.498 62.100 -0.035 0.000 0.966 302 T CB 0.468 69.340 68.868 0.006 0.000 0.933 302 T HN 0.312 nan 8.240 nan 0.000 0.442 303 L N 2.845 123.955 121.223 -0.189 0.000 2.331 303 L HA 0.794 5.133 4.340 -0.000 0.000 0.275 303 L C 0.136 176.536 176.870 -0.782 0.000 1.022 303 L CA -0.711 53.917 54.840 -0.354 0.000 0.812 303 L CB 1.571 43.494 42.059 -0.226 0.000 1.257 303 L HN 0.647 nan 8.230 nan 0.000 0.435 304 E N 1.417 121.155 120.200 -0.770 0.000 2.431 304 E HA 0.394 4.744 4.350 -0.000 0.000 0.287 304 E C -1.952 174.432 176.600 -0.361 0.000 1.032 304 E CA -0.532 55.363 56.400 -0.842 0.000 0.839 304 E CB 1.579 30.987 29.700 -0.486 0.000 1.218 304 E HN 0.344 nan 8.360 nan 0.000 0.424 305 F N 0.743 120.769 119.950 0.126 0.000 2.509 305 F HA 0.449 4.976 4.527 -0.000 0.000 0.334 305 F C 0.966 176.848 175.800 0.136 0.000 1.060 305 F CA -0.625 57.493 58.000 0.197 0.000 0.997 305 F CB 1.852 41.055 39.000 0.338 0.000 1.271 305 F HN 0.405 nan 8.300 nan 0.000 0.488 306 T N -1.276 113.472 114.554 0.324 0.000 2.904 306 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 306 T C -2.179 172.608 174.700 0.144 0.000 1.018 306 T CA -1.630 60.564 62.100 0.157 0.000 1.075 306 T CB 1.390 70.312 68.868 0.090 0.000 0.986 306 T HN 0.222 nan 8.240 nan 0.000 0.523 307 P HA -0.076 nan 4.420 nan 0.000 0.215 307 P C 1.711 179.023 177.300 0.019 0.000 1.153 307 P CA 1.559 64.683 63.100 0.040 0.000 0.853 307 P CB -0.266 31.419 31.700 -0.024 0.000 0.788 308 A N -0.146 122.678 122.820 0.006 0.000 1.933 308 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 308 A C 2.332 179.897 177.584 -0.031 0.000 1.175 308 A CA 1.895 53.925 52.037 -0.012 0.000 0.628 308 A CB -1.300 17.694 19.000 -0.009 0.000 0.814 308 A HN 0.259 nan 8.150 nan 0.000 0.444 309 E N 0.297 120.491 120.200 -0.011 0.000 2.072 309 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 309 E C 1.936 178.441 176.600 -0.158 0.000 0.985 309 E CA 1.928 58.288 56.400 -0.067 0.000 0.801 309 E CB -0.276 29.428 29.700 0.007 0.000 0.750 309 E HN 0.533 nan 8.360 nan 0.000 0.452 310 V N -1.015 118.869 119.914 -0.050 0.000 2.515 310 V HA -0.046 4.074 4.120 -0.000 0.000 0.250 310 V C 2.358 178.385 176.094 -0.111 0.000 1.058 310 V CA 1.535 63.803 62.300 -0.053 0.000 1.064 310 V CB -0.877 31.012 31.823 0.111 0.000 0.675 310 V HN 0.338 nan 8.190 nan 0.000 0.461 311 A N 0.793 123.567 122.820 -0.076 0.000 1.933 311 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 311 A C 2.435 179.944 177.584 -0.124 0.000 1.175 311 A CA 2.254 54.247 52.037 -0.073 0.000 0.628 311 A CB -0.968 18.007 19.000 -0.042 0.000 0.814 311 A HN 0.990 nan 8.150 nan 0.000 0.444 312 A N -1.871 120.849 122.820 -0.166 0.000 2.016 312 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 312 A C 2.033 179.416 177.584 -0.335 0.000 1.162 312 A CA 1.297 53.214 52.037 -0.200 0.000 0.662 312 A CB -0.124 18.774 19.000 -0.169 0.000 0.812 312 A HN 0.456 nan 8.150 nan 0.000 0.450 313 Q N -0.652 118.826 119.800 -0.537 0.000 2.378 313 Q HA 0.007 4.347 4.340 -0.000 0.000 0.229 313 Q C 2.047 177.561 176.000 -0.809 0.000 0.882 313 Q CA 0.874 56.084 55.803 -0.988 0.000 0.936 313 Q CB -0.128 27.374 28.738 -2.061 0.000 1.092 313 Q HN 0.917 nan 8.270 nan 0.000 0.535 314 R N 1.008 121.276 120.500 -0.387 0.000 2.139 314 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 314 R C 2.003 178.281 176.300 -0.038 0.000 1.145 314 R CA 1.811 57.860 56.100 -0.085 0.000 0.976 314 R CB -0.446 29.847 30.300 -0.010 0.000 0.866 314 R HN 0.203 nan 8.270 nan 0.000 0.449 315 Q N 0.944 120.689 119.800 -0.092 0.000 2.030 315 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 315 Q C 2.196 178.193 176.000 -0.005 0.000 0.986 315 Q CA 2.044 57.827 55.803 -0.034 0.000 0.843 315 Q CB -0.250 28.458 28.738 -0.051 0.000 0.904 315 Q HN 0.491 nan 8.270 nan 0.000 0.420 316 A N 0.116 122.893 122.820 -0.073 0.000 1.873 316 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 316 A C 1.732 179.417 177.584 0.168 0.000 1.186 316 A CA 1.242 53.277 52.037 -0.003 0.000 0.616 316 A CB -1.132 17.818 19.000 -0.084 0.000 0.823 316 A HN 0.683 nan 8.150 nan 0.000 0.442 317 W N -0.074 121.251 121.300 0.042 0.000 2.363 317 W HA -0.051 4.608 4.660 -0.000 0.000 0.296 317 W C 2.044 178.620 176.519 0.094 0.000 1.212 317 W CA 0.382 57.771 57.345 0.073 0.000 1.260 317 W CB -1.080 28.416 29.460 0.060 0.000 1.131 317 W HN 0.284 nan 8.180 nan 0.000 0.530 318 I N -0.320 120.427 120.570 0.295 0.000 2.394 318 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 318 I C 2.653 178.938 176.117 0.279 0.000 1.136 318 I CA 1.427 62.881 61.300 0.256 0.000 1.425 318 I CB -0.579 37.519 38.000 0.163 0.000 1.079 318 I HN -0.147 nan 8.210 nan 0.000 0.425 319 S N 0.487 116.297 115.700 0.182 0.000 2.383 319 S HA -0.194 4.275 4.470 -0.000 0.000 0.227 319 S C 1.861 176.515 174.600 0.090 0.000 1.026 319 S CA 1.477 59.745 58.200 0.114 0.000 0.981 319 S CB -0.113 63.134 63.200 0.079 0.000 0.818 319 S HN 0.428 nan 8.310 nan 0.000 0.472 320 E N -0.414 119.872 120.200 0.143 0.000 2.047 320 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 320 E C 1.668 178.293 176.600 0.042 0.000 0.987 320 E CA 1.372 57.843 56.400 0.118 0.000 0.799 320 E CB -0.308 29.513 29.700 0.201 0.000 0.752 320 E HN 0.779 nan 8.360 nan 0.000 0.449 321 W N 2.287 123.488 121.300 -0.165 0.000 2.332 321 W HA -0.272 4.388 4.660 -0.000 0.000 0.321 321 W C 2.326 178.652 176.519 -0.321 0.000 1.219 321 W CA 2.113 59.160 57.345 -0.496 0.000 1.277 321 W CB -0.472 28.580 29.460 -0.681 0.000 1.161 321 W HN 0.009 nan 8.180 nan 0.000 0.476 322 Q N 0.456 119.917 119.800 -0.564 0.000 2.096 322 Q HA -0.314 4.026 4.340 -0.000 0.000 0.204 322 Q C 2.530 178.221 176.000 -0.514 0.000 0.982 322 Q CA 2.335 57.643 55.803 -0.826 0.000 0.850 322 Q CB -0.524 28.021 28.738 -0.322 0.000 0.901 322 Q HN 0.450 nan 8.270 nan 0.000 0.422 323 R N -0.484 119.853 120.500 -0.273 0.000 2.092 323 R HA -0.106 4.233 4.340 -0.000 0.000 0.231 323 R C 2.087 178.282 176.300 -0.175 0.000 1.119 323 R CA 1.227 57.224 56.100 -0.172 0.000 0.970 323 R CB -0.264 29.989 30.300 -0.079 0.000 0.864 323 R HN 0.314 nan 8.270 nan 0.000 0.440 324 A N 0.381 123.087 122.820 -0.190 0.000 1.968 324 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 324 A C 1.936 179.443 177.584 -0.127 0.000 1.169 324 A CA 1.388 53.364 52.037 -0.102 0.000 0.638 324 A CB -0.155 18.858 19.000 0.022 0.000 0.812 324 A HN 0.335 nan 8.150 nan 0.000 0.446 325 V N -3.422 116.299 119.914 -0.321 0.000 3.621 325 V HA 0.310 4.429 4.120 -0.000 0.000 0.285 325 V C 0.323 176.285 176.094 -0.219 0.000 1.346 325 V CA 0.210 62.372 62.300 -0.229 0.000 1.104 325 V CB -0.339 31.311 31.823 -0.289 0.000 0.913 325 V HN 0.202 nan 8.190 nan 0.000 0.432 326 S N 1.192 116.746 115.700 -0.243 0.000 2.501 326 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 326 S C 0.445 174.980 174.600 -0.108 0.000 1.096 326 S CA -0.094 57.999 58.200 -0.178 0.000 1.063 326 S CB 1.664 64.735 63.200 -0.216 0.000 1.042 326 S HN 0.940 nan 8.310 nan 0.000 0.494 327 R N 0.000 120.455 120.500 -0.076 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 327 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535