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_B 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 0.000 176.587 176.600 -0.022 0.000 0.988 19 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 19 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 20 P HA 0.508 nan 4.420 nan 0.000 0.276 20 P C -0.696 176.598 177.300 -0.011 0.000 1.235 20 P CA -0.311 62.779 63.100 -0.016 0.000 0.772 20 P CB 1.062 32.753 31.700 -0.015 0.000 0.871 21 V N 4.703 124.612 119.914 -0.009 0.000 2.370 21 V HA 0.177 4.298 4.120 0.000 0.000 0.279 21 V C 0.303 176.390 176.094 -0.012 0.000 1.029 21 V CA -0.678 61.618 62.300 -0.007 0.000 0.870 21 V CB 1.195 33.013 31.823 -0.009 0.000 0.984 21 V HN 0.471 nan 8.190 nan 0.000 0.451 22 L N 5.605 126.824 121.223 -0.008 0.000 2.265 22 L HA 0.573 4.913 4.340 0.000 0.000 0.289 22 L C 0.309 177.121 176.870 -0.097 0.000 1.033 22 L CA 0.634 55.446 54.840 -0.047 0.000 0.814 22 L CB 1.543 43.591 42.059 -0.019 0.000 1.203 22 L HN 0.680 nan 8.230 nan 0.000 0.423 23 T N 4.620 119.107 114.554 -0.113 0.000 2.767 23 T HA 0.567 4.917 4.350 0.000 0.000 0.288 23 T C -0.553 174.043 174.700 -0.172 0.000 0.963 23 T CA -0.342 61.696 62.100 -0.103 0.000 1.019 23 T CB 1.158 69.993 68.868 -0.056 0.000 0.923 23 T HN 0.331 nan 8.240 nan 0.000 0.468 24 V N 4.586 124.421 119.914 -0.132 0.000 2.407 24 V HA 0.323 4.443 4.120 0.000 0.000 0.291 24 V C -0.960 175.183 176.094 0.081 0.000 1.018 24 V CA -1.127 61.080 62.300 -0.154 0.000 0.842 24 V CB 0.915 32.529 31.823 -0.348 0.000 0.996 24 V HN 0.705 nan 8.190 nan 0.000 0.426 25 Y N 2.879 123.130 120.300 -0.082 0.000 2.359 25 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 25 Y C 0.731 176.594 175.900 -0.062 0.000 1.058 25 Y CA -0.127 57.951 58.100 -0.037 0.000 1.244 25 Y CB 1.587 40.054 38.460 0.012 0.000 1.187 25 Y HN 0.729 nan 8.280 nan 0.000 0.510 26 T N 3.194 117.784 114.554 0.060 0.000 2.671 26 T HA 0.541 4.891 4.350 0.000 0.000 0.300 26 T C -1.406 173.296 174.700 0.003 0.000 1.238 26 T CA -0.593 61.457 62.100 -0.083 0.000 1.020 26 T CB 0.453 69.147 68.868 -0.291 0.000 1.503 26 T HN 0.310 nan 8.240 nan 0.000 0.497 27 Y N 0.625 120.978 120.300 0.090 0.000 2.374 27 Y HA 0.489 5.039 4.550 0.000 0.000 0.322 27 Y C 1.488 177.465 175.900 0.129 0.000 1.275 27 Y CA -0.613 57.555 58.100 0.113 0.000 1.307 27 Y CB -0.116 38.426 38.460 0.136 0.000 1.282 27 Y HN 0.712 nan 8.280 nan 0.000 0.509 28 D N 0.047 120.663 120.400 0.360 0.000 2.123 28 D HA -0.251 4.389 4.640 0.000 0.000 0.196 28 D C 1.739 178.158 176.300 0.198 0.000 0.992 28 D CA 2.163 56.297 54.000 0.223 0.000 0.833 28 D CB -0.865 40.054 40.800 0.199 0.000 0.954 28 D HN 0.582 nan 8.370 nan 0.000 0.455 29 S N -1.377 114.571 115.700 0.415 0.000 2.474 29 S HA -0.101 4.369 4.470 0.000 0.000 0.235 29 S C 1.809 176.498 174.600 0.148 0.000 0.997 29 S CA 0.239 58.635 58.200 0.325 0.000 0.949 29 S CB -0.879 62.611 63.200 0.482 0.000 0.766 29 S HN 0.342 nan 8.310 nan 0.000 0.517 30 F N 2.423 122.401 119.950 0.047 0.000 2.179 30 F HA 0.368 4.895 4.527 0.000 0.000 0.292 30 F C 2.485 178.143 175.800 -0.237 0.000 1.089 30 F CA 0.823 58.710 58.000 -0.188 0.000 1.295 30 F CB -0.577 38.098 39.000 -0.541 0.000 1.041 30 F HN 0.267 nan 8.300 nan 0.000 0.487 31 A N 0.556 123.351 122.820 -0.041 0.000 2.119 31 A HA 0.395 4.715 4.320 0.000 0.000 0.216 31 A C 1.463 178.883 177.584 -0.273 0.000 1.152 31 A CA 0.509 52.475 52.037 -0.117 0.000 0.708 31 A CB -1.411 17.575 19.000 -0.023 0.000 0.805 31 A HN 0.358 nan 8.150 nan 0.000 0.460 32 A N 0.158 122.713 122.820 -0.442 0.000 2.475 32 A HA 0.185 4.505 4.320 0.000 0.000 0.239 32 A C 0.816 177.976 177.584 -0.706 0.000 1.087 32 A CA 0.369 51.921 52.037 -0.809 0.000 0.779 32 A CB 0.131 18.102 19.000 -1.715 0.000 1.036 32 A HN 0.367 nan 8.150 nan 0.000 0.506 33 D N -0.108 119.953 120.400 -0.566 0.000 2.263 33 D HA -0.131 4.510 4.640 0.000 0.000 0.208 33 D C 1.317 177.579 176.300 -0.062 0.000 0.971 33 D CA 1.920 55.809 54.000 -0.185 0.000 0.867 33 D CB -0.087 40.738 40.800 0.041 0.000 0.929 33 D HN 0.875 nan 8.370 nan 0.000 0.492 34 W N 0.933 122.239 121.300 0.010 0.000 3.278 34 W HA 0.478 5.138 4.660 0.000 0.000 0.308 34 W C 0.834 177.351 176.519 -0.003 0.000 1.253 34 W CA -0.417 56.944 57.345 0.027 0.000 1.759 34 W CB -0.282 29.217 29.460 0.065 0.000 1.093 34 W HN -0.259 nan 8.180 nan 0.000 0.648 35 G N 1.610 110.183 108.800 -0.378 0.000 2.531 35 G HA2 0.351 4.311 3.960 0.000 0.000 0.281 35 G HA3 0.351 4.311 3.960 0.000 0.000 0.281 35 G C -1.554 173.095 174.900 -0.418 0.000 1.382 35 G CA -0.992 43.899 45.100 -0.349 0.000 1.045 35 G HN -0.140 nan 8.290 nan 0.000 0.533 36 P HA 0.026 nan 4.420 nan 0.000 0.231 36 P C 1.841 178.707 177.300 -0.723 0.000 1.168 36 P CA 1.027 63.691 63.100 -0.726 0.000 0.779 36 P CB 0.076 31.223 31.700 -0.922 0.000 0.844 37 G N 2.447 110.761 108.800 -0.810 0.000 2.719 37 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 37 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 37 G C -0.731 174.032 174.900 -0.229 0.000 1.234 37 G CA 1.560 46.388 45.100 -0.454 0.000 0.788 37 G HN 0.252 nan 8.290 nan 0.000 0.619 38 P HA -0.100 nan 4.420 nan 0.000 0.216 38 P C 2.172 179.419 177.300 -0.088 0.000 1.157 38 P CA 1.590 64.624 63.100 -0.110 0.000 0.880 38 P CB -0.217 31.421 31.700 -0.104 0.000 0.791 39 V N -0.685 119.145 119.914 -0.140 0.000 2.295 39 V HA -0.192 3.928 4.120 0.000 0.000 0.246 39 V C 2.459 178.516 176.094 -0.061 0.000 1.049 39 V CA 1.765 63.995 62.300 -0.115 0.000 1.024 39 V CB -1.286 30.426 31.823 -0.185 0.000 0.648 39 V HN -0.027 nan 8.190 nan 0.000 0.447 40 V N -0.050 119.796 119.914 -0.113 0.000 2.490 40 V HA -0.260 3.860 4.120 0.000 0.000 0.250 40 V C 2.431 178.679 176.094 0.256 0.000 1.061 40 V CA 2.243 64.580 62.300 0.061 0.000 1.064 40 V CB -0.617 31.177 31.823 -0.049 0.000 0.670 40 V HN 0.572 nan 8.190 nan 0.000 0.461 41 K N 0.392 120.876 120.400 0.140 0.000 2.001 41 K HA -0.237 4.083 4.320 0.000 0.000 0.208 41 K C 2.281 178.957 176.600 0.127 0.000 1.048 41 K CA 1.843 58.224 56.287 0.156 0.000 0.932 41 K CB -0.118 32.424 32.500 0.070 0.000 0.715 41 K HN 0.286 nan 8.250 nan 0.000 0.437 42 K N 0.223 120.665 120.400 0.069 0.000 2.057 42 K HA -0.110 4.210 4.320 0.000 0.000 0.207 42 K C 1.893 178.527 176.600 0.058 0.000 1.049 42 K CA 1.402 57.714 56.287 0.042 0.000 0.931 42 K CB -0.198 32.312 32.500 0.016 0.000 0.714 42 K HN 0.281 nan 8.250 nan 0.000 0.440 43 A N 0.212 123.107 122.820 0.125 0.000 1.858 43 A HA -0.158 4.162 4.320 0.000 0.000 0.216 43 A C 2.071 179.697 177.584 0.071 0.000 1.190 43 A CA 1.448 53.596 52.037 0.186 0.000 0.617 43 A CB -0.892 18.337 19.000 0.382 0.000 0.827 43 A HN 0.459 nan 8.150 nan 0.000 0.443 44 F N 1.210 121.015 119.950 -0.242 0.000 2.134 44 F HA -0.136 4.391 4.527 0.000 0.000 0.299 44 F C 2.095 177.695 175.800 -0.333 0.000 1.097 44 F CA 2.055 59.624 58.000 -0.720 0.000 1.264 44 F CB -0.330 38.343 39.000 -0.544 0.000 1.001 44 F HN 0.384 nan 8.300 nan 0.000 0.479 45 E N -0.370 119.710 120.200 -0.200 0.000 2.418 45 E HA 0.023 4.373 4.350 0.000 0.000 0.197 45 E C 1.088 177.563 176.600 -0.208 0.000 1.026 45 E CA 0.544 56.799 56.400 -0.242 0.000 0.862 45 E CB -0.191 29.458 29.700 -0.086 0.000 0.799 45 E HN 0.357 nan 8.360 nan 0.000 0.518 46 A N 1.019 123.743 122.820 -0.160 0.000 3.003 46 A HA 0.172 4.492 4.320 0.000 0.000 0.301 46 A C 0.316 177.825 177.584 -0.124 0.000 1.280 46 A CA -0.082 51.890 52.037 -0.108 0.000 0.973 46 A CB 0.069 19.041 19.000 -0.047 0.000 1.110 46 A HN 0.099 nan 8.150 nan 0.000 0.590 47 D N -2.559 117.710 120.400 -0.219 0.000 1.852 47 D HA 0.023 4.663 4.640 0.000 0.000 0.559 47 D C -0.446 175.678 176.300 -0.292 0.000 0.873 47 D CA 0.467 54.345 54.000 -0.203 0.000 1.045 47 D CB 0.400 41.092 40.800 -0.180 0.000 1.579 47 D HN 0.291 nan 8.370 nan 0.000 0.509 48 C N 1.366 120.375 119.300 -0.485 0.000 2.346 48 C HA 0.774 5.234 4.460 0.000 0.000 0.326 48 C C 0.188 174.942 174.990 -0.393 0.000 1.224 48 C CA 0.233 58.943 59.018 -0.513 0.000 1.408 48 C CB -0.774 26.394 27.740 -0.954 0.000 2.089 48 C HN 0.403 nan 8.230 nan 0.000 0.456 49 N N 3.836 122.396 118.700 -0.234 0.000 2.543 49 N HA 0.435 5.175 4.740 0.000 0.000 0.289 49 N C 0.027 175.451 175.510 -0.143 0.000 1.223 49 N CA 0.756 53.711 53.050 -0.160 0.000 1.080 49 N CB -0.445 37.979 38.487 -0.105 0.000 1.450 49 N HN 1.406 nan 8.380 nan 0.000 0.501 50 C N -1.423 117.783 119.300 -0.157 0.000 3.253 50 C HA 0.780 5.240 4.460 0.000 0.000 0.362 50 C C -0.799 174.153 174.990 -0.064 0.000 1.487 50 C CA -1.115 57.846 59.018 -0.094 0.000 1.179 50 C CB 1.082 28.776 27.740 -0.077 0.000 1.660 50 C HN 0.750 nan 8.230 nan 0.000 0.438 51 E N 0.765 120.956 120.200 -0.015 0.000 2.165 51 E HA 0.524 4.874 4.350 0.000 0.000 0.266 51 E C -1.568 175.058 176.600 0.044 0.000 0.889 51 E CA -0.524 55.880 56.400 0.006 0.000 0.756 51 E CB 1.460 31.159 29.700 -0.003 0.000 1.131 51 E HN 0.754 nan 8.360 nan 0.000 0.411 52 L N 4.952 126.223 121.223 0.080 0.000 2.260 52 L HA 0.336 4.676 4.340 0.000 0.000 0.289 52 L C -0.624 176.258 176.870 0.020 0.000 1.057 52 L CA -0.454 54.438 54.840 0.087 0.000 0.811 52 L CB 0.468 42.645 42.059 0.198 0.000 1.184 52 L HN 0.401 nan 8.230 nan 0.000 0.429 53 K N 5.663 126.051 120.400 -0.020 0.000 2.299 53 K HA 0.375 4.695 4.320 0.000 0.000 0.268 53 K C -1.043 175.543 176.600 -0.023 0.000 1.075 53 K CA -0.141 56.139 56.287 -0.013 0.000 0.936 53 K CB 0.505 33.002 32.500 -0.004 0.000 1.228 53 K HN 0.593 nan 8.250 nan 0.000 0.454 54 L N 5.316 126.534 121.223 -0.008 0.000 2.259 54 L HA 0.346 4.686 4.340 0.000 0.000 0.288 54 L C -0.806 176.073 176.870 0.015 0.000 1.051 54 L CA -0.955 53.886 54.840 0.003 0.000 0.824 54 L CB 1.186 43.260 42.059 0.025 0.000 1.206 54 L HN 0.316 nan 8.230 nan 0.000 0.429 55 V N 3.387 123.324 119.914 0.039 0.000 2.370 55 V HA 0.347 4.468 4.120 0.000 0.000 0.279 55 V C 0.672 176.761 176.094 -0.010 0.000 1.029 55 V CA -0.652 61.658 62.300 0.017 0.000 0.870 55 V CB 1.494 33.336 31.823 0.032 0.000 0.984 55 V HN 0.798 nan 8.190 nan 0.000 0.451 56 A N 5.073 127.884 122.820 -0.014 0.000 2.915 56 A HA 0.389 4.710 4.320 0.000 0.000 0.292 56 A C 0.913 178.484 177.584 -0.022 0.000 1.632 56 A CA -0.093 51.948 52.037 0.007 0.000 1.337 56 A CB -0.218 18.795 19.000 0.023 0.000 1.111 56 A HN 0.937 nan 8.150 nan 0.000 0.569 57 L N 0.885 122.061 121.223 -0.079 0.000 2.084 57 L HA 0.224 4.564 4.340 0.000 0.000 0.202 57 L C 0.637 177.474 176.870 -0.055 0.000 1.074 57 L CA 1.315 56.059 54.840 -0.160 0.000 0.757 57 L CB 0.055 41.845 42.059 -0.448 0.000 0.918 57 L HN 0.570 nan 8.230 nan 0.000 0.444 58 E N -0.917 119.294 120.200 0.018 0.000 2.458 58 E HA 0.244 4.594 4.350 0.000 0.000 0.278 58 E C -1.388 175.304 176.600 0.154 0.000 1.004 58 E CA -0.729 55.715 56.400 0.073 0.000 0.823 58 E CB 0.873 30.610 29.700 0.060 0.000 1.396 58 E HN 0.036 nan 8.360 nan 0.000 0.463 59 D N -0.100 120.386 120.400 0.144 0.000 2.358 59 D HA 0.129 4.769 4.640 0.000 0.000 0.244 59 D C 1.320 177.719 176.300 0.164 0.000 1.163 59 D CA 0.289 54.385 54.000 0.159 0.000 0.945 59 D CB 1.022 41.889 40.800 0.113 0.000 1.152 59 D HN 0.629 nan 8.370 nan 0.000 0.451 60 G N 0.439 109.326 108.800 0.145 0.000 2.732 60 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 60 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 60 G C 1.545 176.528 174.900 0.138 0.000 1.203 60 G CA 1.273 46.474 45.100 0.169 0.000 0.780 60 G HN 0.399 nan 8.290 nan 0.000 0.621 61 V N 0.439 120.407 119.914 0.090 0.000 2.379 61 V HA -0.123 3.997 4.120 0.000 0.000 0.245 61 V C 3.040 179.189 176.094 0.090 0.000 1.044 61 V CA 2.131 64.477 62.300 0.077 0.000 1.036 61 V CB -0.510 31.338 31.823 0.040 0.000 0.664 61 V HN 0.381 nan 8.190 nan 0.000 0.453 62 S N 0.041 115.795 115.700 0.090 0.000 2.419 62 S HA -0.107 4.363 4.470 0.000 0.000 0.235 62 S C 1.902 176.567 174.600 0.109 0.000 1.019 62 S CA 1.255 59.508 58.200 0.088 0.000 0.982 62 S CB -0.378 62.869 63.200 0.078 0.000 0.789 62 S HN 0.450 nan 8.310 nan 0.000 0.490 63 L N 0.455 121.761 121.223 0.139 0.000 1.990 63 L HA -0.178 4.162 4.340 0.000 0.000 0.213 63 L C 2.399 179.391 176.870 0.203 0.000 1.072 63 L CA 1.143 56.089 54.840 0.176 0.000 0.755 63 L CB -0.516 41.673 42.059 0.217 0.000 0.889 63 L HN 0.324 nan 8.230 nan 0.000 0.432 64 L N 0.100 121.439 121.223 0.194 0.000 1.994 64 L HA -0.219 4.121 4.340 0.000 0.000 0.208 64 L C 2.043 179.008 176.870 0.159 0.000 1.071 64 L CA 1.963 56.930 54.840 0.212 0.000 0.745 64 L CB -0.843 41.323 42.059 0.178 0.000 0.892 64 L HN 0.265 nan 8.230 nan 0.000 0.431 65 N N -0.820 117.951 118.700 0.119 0.000 2.094 65 N HA -0.285 4.455 4.740 0.000 0.000 0.191 65 N C 1.963 177.525 175.510 0.088 0.000 1.023 65 N CA 1.481 54.585 53.050 0.090 0.000 0.857 65 N CB -0.257 38.273 38.487 0.073 0.000 1.013 65 N HN 0.327 nan 8.380 nan 0.000 0.426 66 R N 0.813 121.371 120.500 0.097 0.000 2.075 66 R HA -0.046 4.294 4.340 0.000 0.000 0.232 66 R C 2.188 178.558 176.300 0.116 0.000 1.126 66 R CA 0.714 56.867 56.100 0.089 0.000 0.963 66 R CB -0.240 30.101 30.300 0.067 0.000 0.858 66 R HN 0.149 nan 8.270 nan 0.000 0.435 67 L N 1.240 122.557 121.223 0.156 0.000 2.083 67 L HA -0.082 4.258 4.340 0.000 0.000 0.209 67 L C 0.699 177.609 176.870 0.066 0.000 1.083 67 L CA 1.497 56.420 54.840 0.138 0.000 0.752 67 L CB -0.341 41.802 42.059 0.141 0.000 0.899 67 L HN 0.105 nan 8.230 nan 0.000 0.433 71 G N 2.894 111.693 108.800 -0.002 0.000 2.596 71 G HA2 -0.385 3.575 3.960 0.000 0.000 0.304 71 G HA3 -0.385 3.575 3.960 0.000 0.000 0.304 71 G C 0.702 175.574 174.900 -0.047 0.000 1.189 71 G CA 0.954 46.038 45.100 -0.027 0.000 0.986 71 G HN 0.064 nan 8.290 nan 0.000 0.548 72 K N 1.344 121.720 120.400 -0.039 0.000 2.361 72 K HA 0.107 4.427 4.320 0.000 0.000 0.196 72 K C 1.885 178.464 176.600 -0.035 0.000 1.039 72 K CA 0.636 56.895 56.287 -0.047 0.000 1.001 72 K CB -0.312 32.165 32.500 -0.039 0.000 0.795 72 K HN 0.400 nan 8.250 nan 0.000 0.495 73 N N 1.132 119.822 118.700 -0.017 0.000 2.521 73 N HA -0.063 4.678 4.740 0.000 0.000 0.188 73 N C 0.277 175.788 175.510 0.002 0.000 1.146 73 N CA 0.187 53.234 53.050 -0.005 0.000 0.893 73 N CB 0.057 38.548 38.487 0.007 0.000 0.975 73 N HN -0.005 nan 8.380 nan 0.000 0.451 74 S N 0.394 116.086 115.700 -0.014 0.000 2.562 74 S HA 0.106 4.576 4.470 0.000 0.000 0.281 74 S C 1.175 175.739 174.600 -0.060 0.000 1.333 74 S CA -0.158 58.033 58.200 -0.015 0.000 1.052 74 S CB 0.911 64.068 63.200 -0.071 0.000 0.884 74 S HN 0.129 nan 8.310 nan 0.000 0.506 75 K N 2.706 123.088 120.400 -0.030 0.000 2.356 75 K HA 0.214 4.534 4.320 0.000 0.000 0.195 75 K C 0.752 177.221 176.600 -0.219 0.000 1.037 75 K CA 0.267 56.519 56.287 -0.058 0.000 1.014 75 K CB 0.062 32.594 32.500 0.053 0.000 0.815 75 K HN 0.686 nan 8.250 nan 0.000 0.507 76 A N 1.920 124.412 122.820 -0.547 0.000 2.520 76 A HA -0.046 4.274 4.320 0.000 0.000 0.245 76 A C 0.215 177.560 177.584 -0.399 0.000 1.072 76 A CA 0.160 51.715 52.037 -0.804 0.000 0.761 76 A CB 0.175 18.277 19.000 -1.495 0.000 1.004 76 A HN 0.124 nan 8.150 nan 0.000 0.499 77 D N 0.798 121.021 120.400 -0.296 0.000 2.394 77 D HA 0.166 4.806 4.640 0.000 0.000 0.226 77 D C -0.057 176.149 176.300 -0.157 0.000 0.990 77 D CA 1.153 55.041 54.000 -0.187 0.000 0.902 77 D CB 0.599 41.310 40.800 -0.148 0.000 1.038 77 D HN 0.292 nan 8.370 nan 0.000 0.499 78 V N 1.178 120.976 119.914 -0.193 0.000 2.841 78 V HA 0.340 4.460 4.120 0.000 0.000 0.310 78 V C -0.397 175.654 176.094 -0.071 0.000 1.090 78 V CA -0.828 61.405 62.300 -0.111 0.000 0.930 78 V CB 3.031 34.736 31.823 -0.197 0.000 1.014 78 V HN -0.274 nan 8.190 nan 0.000 0.425 79 V N 5.197 125.163 119.914 0.088 0.000 2.350 79 V HA 0.495 4.615 4.120 0.000 0.000 0.285 79 V C -0.458 175.695 176.094 0.099 0.000 1.014 79 V CA -0.382 62.013 62.300 0.159 0.000 0.831 79 V CB 1.553 33.597 31.823 0.369 0.000 1.000 79 V HN 0.697 nan 8.190 nan 0.000 0.433 80 L N 4.896 126.114 121.223 -0.009 0.000 2.316 80 L HA 0.854 5.194 4.340 0.000 0.000 0.280 80 L C 0.657 177.441 176.870 -0.144 0.000 1.006 80 L CA 0.452 55.213 54.840 -0.131 0.000 0.836 80 L CB 1.269 43.097 42.059 -0.386 0.000 1.221 80 L HN 0.813 nan 8.230 nan 0.000 0.418 81 G N 4.027 112.909 108.800 0.136 0.000 2.870 81 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 81 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 81 G C -0.232 174.870 174.900 0.337 0.000 0.973 81 G CA -0.459 44.824 45.100 0.304 0.000 0.807 81 G HN 0.462 nan 8.290 nan 0.000 0.573 82 L N 0.947 122.298 121.223 0.213 0.000 2.490 82 L HA 0.714 5.054 4.340 0.000 0.000 0.245 82 L C 0.576 177.499 176.870 0.089 0.000 1.185 82 L CA -0.337 54.580 54.840 0.128 0.000 0.813 82 L CB 0.674 42.757 42.059 0.040 0.000 1.233 82 L HN 0.415 nan 8.230 nan 0.000 0.489 83 D N -2.092 118.336 120.400 0.047 0.000 2.744 83 D HA 0.110 4.750 4.640 0.000 0.000 0.304 83 D C 0.289 176.627 176.300 0.063 0.000 1.179 83 D CA -0.700 53.331 54.000 0.051 0.000 1.024 83 D CB 0.104 40.964 40.800 0.100 0.000 1.453 83 D HN 0.448 nan 8.370 nan 0.000 0.529 84 N N 0.196 118.984 118.700 0.145 0.000 2.272 84 N HA -0.195 4.545 4.740 0.000 0.000 0.185 84 N C 0.405 175.988 175.510 0.121 0.000 1.014 84 N CA 0.874 54.038 53.050 0.189 0.000 0.870 84 N CB -0.627 38.014 38.487 0.256 0.000 0.975 84 N HN 0.341 nan 8.380 nan 0.000 0.433 85 N N 0.421 119.215 118.700 0.156 0.000 2.494 85 N HA 0.065 4.805 4.740 0.000 0.000 0.182 85 N C 1.357 176.899 175.510 0.054 0.000 1.076 85 N CA 0.351 53.493 53.050 0.154 0.000 0.908 85 N CB 0.203 38.806 38.487 0.192 0.000 0.967 85 N HN 0.407 nan 8.380 nan 0.000 0.449 86 L N 0.016 121.235 121.223 -0.008 0.000 2.664 86 L HA 0.226 4.566 4.340 0.000 0.000 0.233 86 L C 1.863 178.613 176.870 -0.200 0.000 1.113 86 L CA -0.010 54.788 54.840 -0.069 0.000 0.896 86 L CB 0.021 42.051 42.059 -0.048 0.000 1.163 86 L HN -0.023 nan 8.230 nan 0.000 0.497 87 L N 0.330 121.375 121.223 -0.296 0.000 2.051 87 L HA -0.303 4.037 4.340 0.000 0.000 0.214 87 L C 2.053 178.745 176.870 -0.297 0.000 1.076 87 L CA 1.875 56.391 54.840 -0.540 0.000 0.758 87 L CB -0.546 41.281 42.059 -0.387 0.000 0.890 87 L HN 0.340 nan 8.230 nan 0.000 0.433 88 D N -0.423 119.897 120.400 -0.134 0.000 2.117 88 D HA -0.118 4.522 4.640 0.000 0.000 0.198 88 D C 2.139 178.431 176.300 -0.013 0.000 0.982 88 D CA 1.235 55.205 54.000 -0.050 0.000 0.828 88 D CB 0.143 40.922 40.800 -0.034 0.000 0.967 88 D HN 0.278 nan 8.370 nan 0.000 0.464 89 A N 0.287 123.094 122.820 -0.022 0.000 1.897 89 A HA 0.112 4.433 4.320 0.000 0.000 0.215 89 A C 2.281 179.911 177.584 0.076 0.000 1.181 89 A CA 1.754 53.804 52.037 0.021 0.000 0.620 89 A CB -0.852 18.157 19.000 0.015 0.000 0.821 89 A HN 0.278 nan 8.150 nan 0.000 0.443 90 A N -0.744 122.104 122.820 0.047 0.000 1.930 90 A HA -0.075 4.245 4.320 0.000 0.000 0.217 90 A C 2.461 180.287 177.584 0.402 0.000 1.175 90 A CA 2.071 54.233 52.037 0.210 0.000 0.627 90 A CB -0.842 18.104 19.000 -0.090 0.000 0.815 90 A HN 0.561 nan 8.150 nan 0.000 0.443 91 S N -0.241 115.621 115.700 0.269 0.000 2.368 91 S HA -0.151 4.319 4.470 0.000 0.000 0.224 91 S C 1.857 176.593 174.600 0.227 0.000 1.029 91 S CA 1.624 60.028 58.200 0.340 0.000 0.988 91 S CB -0.323 63.020 63.200 0.240 0.000 0.838 91 S HN 0.593 nan 8.310 nan 0.000 0.462 92 K N 0.656 121.145 120.400 0.149 0.000 2.515 92 K HA -0.028 4.292 4.320 0.000 0.000 0.196 92 K C 1.953 178.616 176.600 0.105 0.000 1.038 92 K CA 1.354 57.703 56.287 0.103 0.000 0.967 92 K CB -0.201 32.338 32.500 0.064 0.000 0.780 92 K HN 0.690 nan 8.250 nan 0.000 0.483 93 T N -3.294 111.350 114.554 0.150 0.000 3.035 93 T HA 0.076 4.426 4.350 0.000 0.000 0.259 93 T C 1.584 176.331 174.700 0.078 0.000 1.078 93 T CA 0.583 62.750 62.100 0.111 0.000 1.132 93 T CB 0.060 69.008 68.868 0.134 0.000 0.900 93 T HN 0.278 nan 8.240 nan 0.000 0.480 94 G N 1.062 109.934 108.800 0.120 0.000 2.153 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 94 G C 0.521 175.416 174.900 -0.008 0.000 0.994 94 G CA 0.394 45.536 45.100 0.071 0.000 0.698 94 G HN 0.486 nan 8.290 nan 0.000 0.521 95 L N -1.005 120.166 121.223 -0.088 0.000 2.492 95 L HA 0.450 4.790 4.340 0.000 0.000 0.223 95 L C 1.052 177.575 176.870 -0.578 0.000 1.132 95 L CA 0.693 55.305 54.840 -0.381 0.000 0.850 95 L CB -0.493 41.213 42.059 -0.588 0.000 0.966 95 L HN 0.306 nan 8.230 nan 0.000 0.454 96 F N -1.070 118.883 119.950 0.006 0.000 2.507 96 F HA 0.685 5.212 4.527 0.000 0.000 0.327 96 F C 0.564 176.303 175.800 -0.102 0.000 1.068 96 F CA -0.963 56.995 58.000 -0.071 0.000 0.965 96 F CB 0.949 39.857 39.000 -0.154 0.000 1.192 96 F HN -0.231 nan 8.300 nan 0.000 0.476 97 A N 1.177 124.035 122.820 0.063 0.000 2.309 97 A HA 0.748 5.069 4.320 0.000 0.000 0.317 97 A C -0.728 176.830 177.584 -0.044 0.000 1.134 97 A CA -0.984 51.053 52.037 -0.001 0.000 0.866 97 A CB 0.829 19.824 19.000 -0.009 0.000 1.329 97 A HN 0.625 nan 8.150 nan 0.000 0.477 98 K N 0.522 120.900 120.400 -0.036 0.000 2.485 98 K HA 0.103 4.423 4.320 0.000 0.000 0.277 98 K C 1.506 178.080 176.600 -0.043 0.000 0.990 98 K CA 0.989 57.250 56.287 -0.044 0.000 0.994 98 K CB 0.587 33.075 32.500 -0.019 0.000 0.906 98 K HN 0.760 nan 8.250 nan 0.000 0.488 99 S N 1.932 117.602 115.700 -0.049 0.000 2.357 99 S HA 0.010 4.480 4.470 0.000 0.000 0.221 99 S C 1.437 176.029 174.600 -0.012 0.000 1.031 99 S CA 0.692 58.871 58.200 -0.035 0.000 0.982 99 S CB -0.513 62.666 63.200 -0.034 0.000 0.853 99 S HN 0.935 nan 8.310 nan 0.000 0.458 100 G N 0.221 109.017 108.800 -0.005 0.000 2.141 100 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 100 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 100 G C -0.054 174.846 174.900 0.001 0.000 0.982 100 G CA 0.056 45.157 45.100 0.001 0.000 0.662 100 G HN 0.795 nan 8.290 nan 0.000 0.527 101 V N 0.970 120.882 119.914 -0.003 0.000 2.483 101 V HA 0.784 4.904 4.120 0.000 0.000 0.295 101 V C 1.009 177.105 176.094 0.004 0.000 1.035 101 V CA -0.403 61.891 62.300 -0.011 0.000 0.896 101 V CB 1.541 33.343 31.823 -0.035 0.000 0.986 101 V HN 1.154 nan 8.190 nan 0.000 0.447 102 A N 3.660 126.481 122.820 0.001 0.000 2.531 102 A HA 0.502 4.822 4.320 0.000 0.000 0.236 102 A C 1.501 179.101 177.584 0.027 0.000 1.062 102 A CA 0.526 52.570 52.037 0.012 0.000 0.760 102 A CB 0.299 19.302 19.000 0.004 0.000 0.995 102 A HN 1.368 nan 8.150 nan 0.000 0.501 103 A N 1.457 124.306 122.820 0.048 0.000 1.968 103 A HA -0.050 4.270 4.320 0.000 0.000 0.217 103 A C 1.192 178.814 177.584 0.064 0.000 1.169 103 A CA 1.746 53.835 52.037 0.087 0.000 0.638 103 A CB -0.560 18.493 19.000 0.088 0.000 0.812 103 A HN 0.867 nan 8.150 nan 0.000 0.446 104 D N -0.319 120.101 120.400 0.032 0.000 2.328 104 D HA 0.335 4.975 4.640 0.000 0.000 0.226 104 D C 0.978 177.278 176.300 -0.000 0.000 1.066 104 D CA 0.622 54.633 54.000 0.018 0.000 0.861 104 D CB -0.017 40.790 40.800 0.012 0.000 0.912 104 D HN 0.316 nan 8.370 nan 0.000 0.521 105 A N 0.151 122.965 122.820 -0.010 0.000 2.302 105 A HA 0.380 4.700 4.320 0.000 0.000 0.219 105 A C 0.257 177.811 177.584 -0.051 0.000 1.243 105 A CA -0.158 51.860 52.037 -0.032 0.000 0.856 105 A CB 0.196 19.171 19.000 -0.042 0.000 0.893 105 A HN 0.170 nan 8.150 nan 0.000 0.491 106 V N 0.394 120.284 119.914 -0.040 0.000 2.686 106 V HA 0.341 4.462 4.120 0.000 0.000 0.306 106 V C -1.356 174.716 176.094 -0.037 0.000 1.065 106 V CA -0.848 61.412 62.300 -0.067 0.000 0.894 106 V CB 2.139 33.882 31.823 -0.134 0.000 1.004 106 V HN 0.454 nan 8.190 nan 0.000 0.424 107 N N 3.835 122.513 118.700 -0.037 0.000 2.569 107 N HA 0.641 5.381 4.740 0.000 0.000 0.254 107 N C -1.457 174.014 175.510 -0.065 0.000 1.004 107 N CA -0.126 52.907 53.050 -0.029 0.000 0.904 107 N CB 1.624 40.106 38.487 -0.009 0.000 1.165 107 N HN 0.359 nan 8.380 nan 0.000 0.513 108 V N 4.200 124.042 119.914 -0.120 0.000 2.823 108 V HA 0.591 4.711 4.120 0.000 0.000 0.312 108 V C -2.110 173.808 176.094 -0.293 0.000 1.072 108 V CA -1.913 60.216 62.300 -0.285 0.000 0.937 108 V CB 2.150 33.859 31.823 -0.190 0.000 1.013 108 V HN 0.597 nan 8.190 nan 0.000 0.430 109 P HA 0.285 nan 4.420 nan 0.000 0.263 109 P C 0.797 177.997 177.300 -0.166 0.000 1.195 109 P CA 1.269 64.189 63.100 -0.300 0.000 0.762 109 P CB 0.483 31.977 31.700 -0.344 0.000 0.799 110 G N 2.236 110.977 108.800 -0.099 0.000 2.175 110 G HA2 0.067 4.027 3.960 0.000 0.000 0.244 110 G HA3 0.067 4.027 3.960 0.000 0.000 0.244 110 G C 0.540 175.426 174.900 -0.023 0.000 0.982 110 G CA 0.119 45.183 45.100 -0.059 0.000 0.641 110 G HN 1.027 nan 8.290 nan 0.000 0.527 111 G N -1.682 107.117 108.800 -0.002 0.000 2.828 111 G HA2 0.142 4.102 3.960 0.000 0.000 0.463 111 G HA3 0.142 4.102 3.960 0.000 0.000 0.463 111 G C -0.328 174.682 174.900 0.184 0.000 1.394 111 G CA 0.411 45.545 45.100 0.055 0.000 0.862 111 G HN 1.777 nan 8.290 nan 0.000 0.540 112 W N 0.919 122.186 121.300 -0.055 0.000 3.615 112 W HA 0.559 5.219 4.660 0.000 0.000 0.319 112 W C -1.307 175.199 176.519 -0.022 0.000 1.172 112 W CA -0.667 56.654 57.345 -0.040 0.000 1.240 112 W CB 1.902 31.337 29.460 -0.042 0.000 1.313 112 W HN 0.868 nan 8.180 nan 0.000 0.487 113 N N 4.336 122.820 118.700 -0.360 0.000 2.710 113 N HA 0.212 4.952 4.740 0.000 0.000 0.244 113 N C -2.141 173.202 175.510 -0.279 0.000 1.321 113 N CA -0.026 52.916 53.050 -0.179 0.000 0.758 113 N CB 0.621 39.037 38.487 -0.118 0.000 1.284 113 N HN 0.443 nan 8.380 nan 0.000 0.530 114 N N 0.666 119.275 118.700 -0.151 0.000 2.478 114 N HA 0.161 4.901 4.740 0.000 0.000 0.291 114 N C -0.721 174.870 175.510 0.135 0.000 1.090 114 N CA -0.641 52.390 53.050 -0.032 0.000 0.911 114 N CB 1.108 39.563 38.487 -0.053 0.000 1.546 114 N HN 0.333 nan 8.380 nan 0.000 0.500 115 D N 0.912 121.351 120.400 0.064 0.000 2.336 115 D HA 0.049 4.690 4.640 0.000 0.000 0.229 115 D C 0.479 176.775 176.300 -0.007 0.000 1.061 115 D CA 0.627 54.652 54.000 0.042 0.000 0.875 115 D CB 0.364 41.173 40.800 0.016 0.000 0.904 115 D HN 0.440 nan 8.370 nan 0.000 0.525 116 T N -1.242 113.286 114.554 -0.044 0.000 3.174 116 T HA 0.217 4.568 4.350 0.000 0.000 0.252 116 T C -0.064 174.364 174.700 -0.453 0.000 0.984 116 T CA -0.156 61.755 62.100 -0.314 0.000 1.113 116 T CB 0.052 68.582 68.868 -0.563 0.000 1.088 116 T HN -0.006 nan 8.240 nan 0.000 0.442 117 F N 2.778 122.799 119.950 0.119 0.000 2.405 117 F HA 0.541 5.068 4.527 0.000 0.000 0.355 117 F C -0.180 175.731 175.800 0.186 0.000 1.121 117 F CA -1.178 56.898 58.000 0.127 0.000 1.112 117 F CB 0.738 39.836 39.000 0.164 0.000 1.126 117 F HN -0.189 nan 8.300 nan 0.000 0.481 118 V N 5.547 125.530 119.914 0.114 0.000 2.350 118 V HA 0.320 4.440 4.120 0.000 0.000 0.276 118 V C -2.185 173.769 176.094 -0.233 0.000 1.028 118 V CA -2.198 60.052 62.300 -0.083 0.000 0.860 118 V CB 1.066 32.834 31.823 -0.092 0.000 0.990 118 V HN 0.496 nan 8.190 nan 0.000 0.453 119 P HA 0.182 nan 4.420 nan 0.000 0.269 119 P C -0.038 177.094 177.300 -0.279 0.000 1.209 119 P CA 0.016 62.749 63.100 -0.612 0.000 0.776 119 P CB 0.348 31.474 31.700 -0.957 0.000 0.876 120 F N -0.181 119.616 119.950 -0.255 0.000 2.834 120 F HA 0.416 4.943 4.527 0.000 0.000 0.332 120 F C -0.508 175.264 175.800 -0.047 0.000 1.056 120 F CA -0.328 57.563 58.000 -0.181 0.000 1.178 120 F CB 0.184 39.063 39.000 -0.202 0.000 1.037 120 F HN 0.201 nan 8.300 nan 0.000 0.580 121 D N -0.050 120.112 120.400 -0.397 0.000 2.710 121 D HA 0.351 4.991 4.640 0.000 0.000 0.276 121 D C -1.291 174.851 176.300 -0.264 0.000 1.267 121 D CA -0.693 53.164 54.000 -0.237 0.000 0.772 121 D CB 1.399 42.122 40.800 -0.128 0.000 1.299 121 D HN 0.191 nan 8.370 nan 0.000 0.421 122 Y N -1.862 118.308 120.300 -0.218 0.000 2.625 122 Y HA 0.896 5.446 4.550 0.000 0.000 0.338 122 Y C -0.383 175.399 175.900 -0.196 0.000 1.123 122 Y CA -0.632 57.315 58.100 -0.255 0.000 1.046 122 Y CB 1.557 39.866 38.460 -0.251 0.000 1.299 122 Y HN 0.886 nan 8.280 nan 0.000 0.464 123 G N -0.006 108.689 108.800 -0.175 0.000 2.489 123 G HA2 0.502 4.462 3.960 0.000 0.000 0.305 123 G HA3 0.502 4.462 3.960 0.000 0.000 0.305 123 G C -2.718 171.839 174.900 -0.571 0.000 1.311 123 G CA -1.177 43.783 45.100 -0.233 0.000 0.813 123 G HN 0.655 nan 8.290 nan 0.000 0.480 124 Y N -0.545 119.748 120.300 -0.011 0.000 2.373 124 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 124 Y C -0.348 175.360 175.900 -0.319 0.000 0.979 124 Y CA -0.851 57.112 58.100 -0.227 0.000 1.080 124 Y CB 1.816 40.211 38.460 -0.108 0.000 1.190 124 Y HN 0.403 nan 8.280 nan 0.000 0.446 125 F N 2.092 121.947 119.950 -0.158 0.000 2.506 125 F HA 0.535 5.062 4.527 0.000 0.000 0.351 125 F C 0.588 176.213 175.800 -0.292 0.000 1.136 125 F CA -0.282 57.461 58.000 -0.429 0.000 1.298 125 F CB 0.389 39.103 39.000 -0.477 0.000 1.145 125 F HN 0.551 nan 8.300 nan 0.000 0.593 126 A N 1.855 124.680 122.820 0.008 0.000 2.590 126 A HA 0.623 4.943 4.320 0.000 0.000 0.294 126 A C -1.777 175.832 177.584 0.041 0.000 1.046 126 A CA -0.909 51.222 52.037 0.157 0.000 0.684 126 A CB 0.260 19.344 19.000 0.140 0.000 1.279 126 A HN 0.386 nan 8.150 nan 0.000 0.415 127 F N 1.009 121.040 119.950 0.135 0.000 2.420 127 F HA 0.494 5.021 4.527 0.000 0.000 0.352 127 F C 0.612 176.477 175.800 0.109 0.000 1.108 127 F CA -0.040 58.025 58.000 0.108 0.000 1.162 127 F CB 1.603 40.663 39.000 0.099 0.000 1.118 127 F HN 0.311 nan 8.300 nan 0.000 0.510 128 V N 4.824 124.840 119.914 0.171 0.000 2.539 128 V HA 0.426 4.546 4.120 0.000 0.000 0.292 128 V C -0.602 175.562 176.094 0.116 0.000 1.045 128 V CA -0.662 61.711 62.300 0.120 0.000 0.945 128 V CB 1.222 33.079 31.823 0.056 0.000 0.993 128 V HN 0.660 nan 8.190 nan 0.000 0.464 129 Y N 0.706 121.104 120.300 0.163 0.000 2.677 129 Y HA 0.705 5.256 4.550 0.000 0.000 0.334 129 Y C -0.930 175.166 175.900 0.326 0.000 1.154 129 Y CA -1.943 56.342 58.100 0.310 0.000 1.070 129 Y CB 1.279 39.822 38.460 0.139 0.000 1.294 129 Y HN 0.485 nan 8.280 nan 0.000 0.475 130 D N 1.288 121.828 120.400 0.234 0.000 2.373 130 D HA 0.241 4.881 4.640 0.000 0.000 0.227 130 D C 0.165 176.433 176.300 -0.053 0.000 1.091 130 D CA -0.279 53.629 54.000 -0.155 0.000 0.840 130 D CB 1.483 42.150 40.800 -0.220 0.000 1.060 130 D HN 0.736 nan 8.370 nan 0.000 0.502 131 K N 2.284 122.569 120.400 -0.193 0.000 2.211 131 K HA -0.119 4.201 4.320 0.000 0.000 0.204 131 K C 1.194 177.795 176.600 0.002 0.000 1.047 131 K CA 0.784 57.071 56.287 0.000 0.000 0.935 131 K CB 0.263 32.724 32.500 -0.065 0.000 0.728 131 K HN 0.361 nan 8.250 nan 0.000 0.452 132 N N 0.729 119.375 118.700 -0.090 0.000 2.354 132 N HA -0.078 4.662 4.740 0.000 0.000 0.179 132 N C 0.900 176.398 175.510 -0.020 0.000 1.021 132 N CA 1.043 54.053 53.050 -0.066 0.000 0.887 132 N CB 0.237 38.651 38.487 -0.121 0.000 0.974 132 N HN 0.232 nan 8.380 nan 0.000 0.437 133 K N -0.291 120.109 120.400 0.000 0.000 2.355 133 K HA 0.279 4.599 4.320 0.000 0.000 0.198 133 K C 0.011 176.679 176.600 0.114 0.000 1.039 133 K CA 0.034 56.346 56.287 0.042 0.000 1.075 133 K CB 1.421 33.932 32.500 0.018 0.000 0.870 133 K HN -0.018 nan 8.250 nan 0.000 0.540 134 L N 1.542 122.864 121.223 0.165 0.000 2.485 134 L HA 0.259 4.599 4.340 0.000 0.000 0.260 134 L C 0.296 177.274 176.870 0.179 0.000 0.998 134 L CA -0.253 54.706 54.840 0.197 0.000 0.883 134 L CB 1.174 43.371 42.059 0.229 0.000 1.196 134 L HN -0.033 nan 8.230 nan 0.000 0.443 135 K N 1.410 121.892 120.400 0.137 0.000 2.116 135 K HA 0.120 4.440 4.320 0.000 0.000 0.203 135 K C 0.249 176.912 176.600 0.104 0.000 1.052 135 K CA 0.698 57.052 56.287 0.113 0.000 0.952 135 K CB 0.302 32.852 32.500 0.084 0.000 0.729 135 K HN 0.470 nan 8.250 nan 0.000 0.446 136 N N 1.959 120.731 118.700 0.120 0.000 2.918 136 N HA 0.189 4.929 4.740 0.000 0.000 0.270 136 N C -2.686 172.900 175.510 0.127 0.000 1.536 136 N CA -0.939 52.182 53.050 0.118 0.000 0.877 136 N CB 1.339 39.908 38.487 0.137 0.000 1.190 136 N HN 0.120 nan 8.380 nan 0.000 0.492 137 P HA 0.196 nan 4.420 nan 0.000 0.272 137 P C -2.623 174.458 177.300 -0.366 0.000 1.230 137 P CA -0.834 61.972 63.100 -0.490 0.000 0.788 137 P CB 0.113 31.217 31.700 -0.993 0.000 0.949 138 P HA 0.094 nan 4.420 nan 0.000 0.268 138 P C -0.049 177.200 177.300 -0.085 0.000 1.205 138 P CA 0.274 63.125 63.100 -0.416 0.000 0.771 138 P CB 0.706 31.956 31.700 -0.750 0.000 0.858 139 Q N 0.355 120.100 119.800 -0.091 0.000 2.179 139 Q HA 0.194 4.534 4.340 0.000 0.000 0.213 139 Q C 0.130 176.129 176.000 -0.002 0.000 0.833 139 Q CA -0.061 55.790 55.803 0.080 0.000 0.990 139 Q CB 0.459 29.232 28.738 0.057 0.000 1.132 139 Q HN 0.632 nan 8.270 nan 0.000 0.493 140 S N -1.629 113.706 115.700 -0.607 0.000 2.578 140 S HA 0.216 4.686 4.470 0.000 0.000 0.272 140 S C -0.058 173.588 174.600 -1.590 0.000 1.145 140 S CA -0.780 56.959 58.200 -0.769 0.000 0.835 140 S CB 0.818 63.813 63.200 -0.340 0.000 1.104 140 S HN 0.065 nan 8.310 nan 0.000 0.458 141 L N 1.661 122.218 121.223 -1.110 0.000 2.141 141 L HA 0.197 4.537 4.340 0.000 0.000 0.209 141 L C 2.261 178.755 176.870 -0.626 0.000 1.094 141 L CA 1.811 56.078 54.840 -0.955 0.000 0.763 141 L CB -0.766 40.836 42.059 -0.761 0.000 0.908 141 L HN 0.854 nan 8.230 nan 0.000 0.437 142 K N -0.664 119.442 120.400 -0.490 0.000 2.097 142 K HA -0.221 4.099 4.320 0.000 0.000 0.205 142 K C 2.009 178.485 176.600 -0.206 0.000 1.050 142 K CA 1.584 57.709 56.287 -0.271 0.000 0.938 142 K CB -0.087 32.242 32.500 -0.285 0.000 0.718 142 K HN 0.475 nan 8.250 nan 0.000 0.442 143 E N 1.478 121.502 120.200 -0.292 0.000 2.028 143 E HA -0.187 4.163 4.350 0.000 0.000 0.191 143 E C 2.106 178.672 176.600 -0.055 0.000 0.988 143 E CA 0.729 57.037 56.400 -0.154 0.000 0.799 143 E CB -0.077 29.529 29.700 -0.155 0.000 0.755 143 E HN 0.228 nan 8.360 nan 0.000 0.447 144 L N 0.544 121.592 121.223 -0.291 0.000 2.043 144 L HA -0.210 4.130 4.340 0.000 0.000 0.212 144 L C 2.261 179.101 176.870 -0.050 0.000 1.075 144 L CA 1.355 56.079 54.840 -0.194 0.000 0.752 144 L CB -0.169 41.550 42.059 -0.566 0.000 0.891 144 L HN 0.130 nan 8.230 nan 0.000 0.432 145 V N 0.105 119.920 119.914 -0.165 0.000 2.239 145 V HA -0.241 3.879 4.120 0.000 0.000 0.242 145 V C 2.277 178.327 176.094 -0.073 0.000 1.038 145 V CA 2.217 64.437 62.300 -0.133 0.000 1.002 145 V CB -0.508 31.209 31.823 -0.177 0.000 0.641 145 V HN 0.488 nan 8.190 nan 0.000 0.449 146 E N 0.033 120.200 120.200 -0.055 0.000 2.299 146 E HA 0.008 4.358 4.350 0.000 0.000 0.193 146 E C 1.247 177.811 176.600 -0.061 0.000 0.998 146 E CA 0.341 56.711 56.400 -0.052 0.000 0.851 146 E CB 0.043 29.726 29.700 -0.028 0.000 0.795 146 E HN 0.442 nan 8.360 nan 0.000 0.492 147 S N 1.037 116.706 115.700 -0.051 0.000 2.559 147 S HA -0.089 4.381 4.470 0.000 0.000 0.282 147 S C 0.254 174.731 174.600 -0.205 0.000 1.336 147 S CA -0.216 57.908 58.200 -0.126 0.000 1.037 147 S CB 0.532 63.638 63.200 -0.155 0.000 0.853 147 S HN 0.009 nan 8.310 nan 0.000 0.523 148 D N 1.521 121.786 120.400 -0.225 0.000 2.349 148 D HA 0.087 4.727 4.640 0.000 0.000 0.224 148 D C 0.270 176.375 176.300 -0.325 0.000 1.029 148 D CA 0.376 54.247 54.000 -0.215 0.000 0.879 148 D CB 0.109 40.814 40.800 -0.158 0.000 0.906 148 D HN 0.412 nan 8.370 nan 0.000 0.528 149 Q N 0.877 120.339 119.800 -0.562 0.000 2.332 149 Q HA 0.121 4.461 4.340 0.000 0.000 0.263 149 Q C 0.172 175.765 176.000 -0.677 0.000 0.979 149 Q CA 0.224 55.511 55.803 -0.862 0.000 0.885 149 Q CB 0.602 28.186 28.738 -1.922 0.000 1.218 149 Q HN 0.181 nan 8.270 nan 0.000 0.405 150 N N 2.495 120.917 118.700 -0.463 0.000 3.052 150 N HA 0.043 4.783 4.740 0.000 0.000 0.302 150 N C -0.599 174.859 175.510 -0.086 0.000 1.332 150 N CA 0.043 52.963 53.050 -0.216 0.000 1.129 150 N CB 0.246 38.659 38.487 -0.122 0.000 1.436 150 N HN 0.320 nan 8.380 nan 0.000 0.536 151 W N 1.194 122.488 121.300 -0.010 0.000 2.210 151 W HA 0.181 4.841 4.660 0.000 0.000 0.330 151 W C 0.884 177.423 176.519 0.033 0.000 1.334 151 W CA -0.445 56.905 57.345 0.008 0.000 1.227 151 W CB 0.339 29.788 29.460 -0.019 0.000 1.178 151 W HN -0.090 nan 8.180 nan 0.000 0.560 152 R N 1.546 122.227 120.500 0.302 0.000 2.312 152 R HA 0.553 4.893 4.340 0.000 0.000 0.311 152 R C -0.613 175.834 176.300 0.246 0.000 1.004 152 R CA -0.689 55.544 56.100 0.222 0.000 0.902 152 R CB 1.476 31.883 30.300 0.178 0.000 1.073 152 R HN 0.102 nan 8.270 nan 0.000 0.457 153 V N 4.686 124.747 119.914 0.244 0.000 2.823 153 V HA 0.554 4.674 4.120 0.000 0.000 0.312 153 V C -0.205 176.079 176.094 0.316 0.000 1.072 153 V CA -0.783 61.698 62.300 0.302 0.000 0.937 153 V CB 2.353 34.366 31.823 0.316 0.000 1.013 153 V HN 0.631 nan 8.190 nan 0.000 0.430 154 I N 3.747 124.525 120.570 0.347 0.000 2.582 154 I HA 0.636 4.806 4.170 0.000 0.000 0.292 154 I C -1.077 175.246 176.117 0.344 0.000 1.066 154 I CA -0.556 60.887 61.300 0.239 0.000 1.053 154 I CB 2.112 40.206 38.000 0.156 0.000 1.241 154 I HN 0.851 nan 8.210 nan 0.000 0.421 155 Y N 3.158 123.582 120.300 0.207 0.000 2.896 155 Y HA 0.729 5.279 4.550 0.000 0.000 0.317 155 Y C -1.561 174.415 175.900 0.127 0.000 1.444 155 Y CA -1.190 57.010 58.100 0.167 0.000 1.084 155 Y CB 0.659 39.264 38.460 0.241 0.000 1.382 155 Y HN 0.379 nan 8.280 nan 0.000 0.471 156 Q N 0.539 120.530 119.800 0.318 0.000 2.301 156 Q HA 0.290 4.630 4.340 0.000 0.000 0.267 156 Q C -1.456 174.632 176.000 0.146 0.000 1.035 156 Q CA -0.918 54.976 55.803 0.152 0.000 0.856 156 Q CB 1.350 30.161 28.738 0.122 0.000 1.337 156 Q HN 0.532 nan 8.270 nan 0.000 0.450 157 D N 2.446 122.882 120.400 0.060 0.000 2.382 157 D HA 0.016 4.656 4.640 0.000 0.000 0.259 157 D C -1.507 174.713 176.300 -0.134 0.000 1.224 157 D CA -1.518 52.486 54.000 0.007 0.000 0.894 157 D CB 0.994 41.853 40.800 0.098 0.000 1.127 157 D HN 0.279 nan 8.370 nan 0.000 0.487 158 P HA -0.088 nan 4.420 nan 0.000 0.228 158 P C 0.885 178.082 177.300 -0.171 0.000 1.151 158 P CA 0.599 63.501 63.100 -0.330 0.000 0.770 158 P CB 0.362 31.727 31.700 -0.559 0.000 0.786 159 R N -0.279 120.158 120.500 -0.106 0.000 2.240 159 R HA 0.033 4.373 4.340 0.000 0.000 0.203 159 R C 1.984 178.294 176.300 0.018 0.000 1.011 159 R CA 1.723 57.819 56.100 -0.006 0.000 1.007 159 R CB -0.300 30.037 30.300 0.061 0.000 0.911 159 R HN 0.350 nan 8.270 nan 0.000 0.468 160 T N -4.925 109.638 114.554 0.015 0.000 3.010 160 T HA 0.118 4.468 4.350 0.000 0.000 0.252 160 T C 0.702 175.426 174.700 0.039 0.000 0.963 160 T CA -0.327 61.797 62.100 0.040 0.000 0.952 160 T CB 0.487 69.388 68.868 0.056 0.000 1.182 160 T HN -0.037 nan 8.240 nan 0.000 0.495 161 S N 1.722 117.431 115.700 0.015 0.000 2.489 161 S HA 0.467 4.937 4.470 0.000 0.000 0.291 161 S C 1.451 176.033 174.600 -0.029 0.000 1.151 161 S CA 0.054 58.262 58.200 0.013 0.000 1.082 161 S CB 1.459 64.683 63.200 0.039 0.000 1.019 161 S HN 0.490 nan 8.310 nan 0.000 0.492 162 T N 2.798 117.342 114.554 -0.016 0.000 2.857 162 T HA 0.058 4.408 4.350 0.000 0.000 0.266 162 T C -1.231 173.383 174.700 -0.143 0.000 1.048 162 T CA 0.909 63.003 62.100 -0.010 0.000 1.139 162 T CB -1.557 67.363 68.868 0.087 0.000 0.874 162 T HN 0.463 nan 8.240 nan 0.000 0.455 163 P HA 0.076 nan 4.420 nan 0.000 0.218 163 P C 1.921 178.889 177.300 -0.553 0.000 1.149 163 P CA 1.228 64.016 63.100 -0.520 0.000 0.817 163 P CB -0.624 30.995 31.700 -0.135 0.000 0.785 164 G N -0.040 108.618 108.800 -0.238 0.000 2.404 164 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 164 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 164 G C 1.507 176.241 174.900 -0.277 0.000 1.174 164 G CA 0.263 45.260 45.100 -0.172 0.000 0.780 164 G HN 0.225 nan 8.290 nan 0.000 0.537 165 L N 0.754 121.823 121.223 -0.256 0.000 2.042 165 L HA -0.034 4.306 4.340 0.000 0.000 0.210 165 L C 2.963 179.655 176.870 -0.297 0.000 1.076 165 L CA 1.601 56.310 54.840 -0.218 0.000 0.749 165 L CB -0.654 41.336 42.059 -0.115 0.000 0.893 165 L HN 0.337 nan 8.230 nan 0.000 0.432 166 G N 0.015 108.492 108.800 -0.538 0.000 2.442 166 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 166 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 166 G C 1.492 176.096 174.900 -0.493 0.000 1.141 166 G CA 0.938 45.560 45.100 -0.798 0.000 0.763 166 G HN 0.364 nan 8.290 nan 0.000 0.554 167 L N 0.087 121.087 121.223 -0.373 0.000 2.093 167 L HA 0.168 4.508 4.340 0.000 0.000 0.208 167 L C 2.499 179.418 176.870 0.081 0.000 1.085 167 L CA 1.428 56.258 54.840 -0.016 0.000 0.755 167 L CB -0.564 41.467 42.059 -0.045 0.000 0.904 167 L HN 0.190 nan 8.230 nan 0.000 0.435 168 L N -0.649 120.568 121.223 -0.009 0.000 1.989 168 L HA -0.220 4.120 4.340 0.000 0.000 0.211 168 L C 2.311 179.236 176.870 0.092 0.000 1.071 168 L CA 2.012 56.909 54.840 0.096 0.000 0.749 168 L CB -0.569 41.431 42.059 -0.100 0.000 0.890 168 L HN 0.300 nan 8.230 nan 0.000 0.431 169 L N -2.067 119.161 121.223 0.008 0.000 2.083 169 L HA -0.173 4.167 4.340 0.000 0.000 0.209 169 L C 1.387 178.377 176.870 0.200 0.000 1.083 169 L CA 0.250 55.142 54.840 0.088 0.000 0.752 169 L CB -0.786 41.237 42.059 -0.059 0.000 0.899 169 L HN 0.408 nan 8.230 nan 0.000 0.433 173 K N 0.398 120.860 120.400 0.104 0.000 2.097 173 K HA 0.033 4.353 4.320 0.000 0.000 0.206 173 K C 1.801 178.400 176.600 -0.003 0.000 1.049 173 K CA 1.672 57.988 56.287 0.049 0.000 0.933 173 K CB -0.126 32.404 32.500 0.050 0.000 0.717 173 K HN 0.238 nan 8.250 nan 0.000 0.442 174 V N -0.403 119.483 119.914 -0.046 0.000 2.446 174 V HA -0.164 3.956 4.120 0.000 0.000 0.244 174 V C 1.710 177.592 176.094 -0.353 0.000 1.039 174 V CA 1.438 63.597 62.300 -0.235 0.000 1.045 174 V CB -0.385 31.199 31.823 -0.398 0.000 0.681 174 V HN 0.186 nan 8.190 nan 0.000 0.459 175 Y N -0.293 119.933 120.300 -0.124 0.000 2.507 175 Y HA 0.441 4.991 4.550 0.000 0.000 0.263 175 Y C 1.949 177.812 175.900 -0.061 0.000 1.093 175 Y CA 0.495 58.528 58.100 -0.112 0.000 1.285 175 Y CB 0.175 38.537 38.460 -0.163 0.000 1.115 175 Y HN 0.314 nan 8.280 nan 0.000 0.533 176 G N 1.151 110.001 108.800 0.083 0.000 2.660 176 G HA2 -0.429 3.531 3.960 0.000 0.000 0.321 176 G HA3 -0.429 3.531 3.960 0.000 0.000 0.321 176 G C 0.825 175.781 174.900 0.094 0.000 1.246 176 G CA 0.908 46.051 45.100 0.072 0.000 1.000 176 G HN 0.311 nan 8.290 nan 0.000 0.550 177 D N 1.331 121.795 120.400 0.107 0.000 2.309 177 D HA -0.002 4.638 4.640 0.000 0.000 0.212 177 D C 1.600 177.956 176.300 0.093 0.000 0.968 177 D CA 1.295 55.360 54.000 0.107 0.000 0.882 177 D CB -0.175 40.682 40.800 0.094 0.000 0.918 177 D HN 0.435 nan 8.370 nan 0.000 0.503 178 D N -0.026 120.435 120.400 0.101 0.000 2.339 178 D HA 0.110 4.750 4.640 0.000 0.000 0.217 178 D C 1.887 178.167 176.300 -0.034 0.000 1.050 178 D CA 0.027 54.066 54.000 0.064 0.000 0.856 178 D CB 0.318 41.198 40.800 0.133 0.000 0.922 178 D HN 0.039 nan 8.370 nan 0.000 0.518 179 A N 2.053 124.888 122.820 0.025 0.000 1.892 179 A HA -0.159 4.161 4.320 0.000 0.000 0.218 179 A C -0.200 177.412 177.584 0.047 0.000 1.188 179 A CA 1.378 53.394 52.037 -0.037 0.000 0.631 179 A CB -1.417 17.639 19.000 0.093 0.000 0.822 179 A HN 0.178 nan 8.150 nan 0.000 0.447 180 P HA -0.196 nan 4.420 nan 0.000 0.215 180 P C 1.775 179.120 177.300 0.075 0.000 1.157 180 P CA 1.652 64.856 63.100 0.173 0.000 0.868 180 P CB -0.096 31.675 31.700 0.120 0.000 0.788 181 Q N -0.710 119.077 119.800 -0.022 0.000 2.084 181 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 181 Q C 2.072 177.971 176.000 -0.169 0.000 0.978 181 Q CA 1.732 57.492 55.803 -0.071 0.000 0.844 181 Q CB -0.623 28.068 28.738 -0.077 0.000 0.898 181 Q HN 0.078 nan 8.270 nan 0.000 0.426 182 A N -0.095 122.492 122.820 -0.388 0.000 1.908 182 A HA -0.208 4.112 4.320 0.000 0.000 0.218 182 A C 1.653 178.994 177.584 -0.405 0.000 1.181 182 A CA 1.364 52.985 52.037 -0.693 0.000 0.627 182 A CB -1.230 16.798 19.000 -1.620 0.000 0.818 182 A HN 0.656 nan 8.150 nan 0.000 0.445 183 W N -0.029 121.148 121.300 -0.205 0.000 2.363 183 W HA -0.180 4.480 4.660 0.000 0.000 0.296 183 W C 2.732 179.219 176.519 -0.055 0.000 1.212 183 W CA 1.365 58.670 57.345 -0.066 0.000 1.260 183 W CB -0.140 29.337 29.460 0.028 0.000 1.131 183 W HN 0.446 nan 8.180 nan 0.000 0.530 184 Q N 0.279 120.170 119.800 0.153 0.000 2.050 184 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 184 Q C 2.054 178.079 176.000 0.042 0.000 0.980 184 Q CA 1.581 57.428 55.803 0.074 0.000 0.840 184 Q CB -0.334 28.417 28.738 0.023 0.000 0.898 184 Q HN 0.309 nan 8.270 nan 0.000 0.424 185 K N 0.260 120.650 120.400 -0.017 0.000 2.057 185 K HA -0.161 4.159 4.320 0.000 0.000 0.207 185 K C 2.038 178.636 176.600 -0.004 0.000 1.049 185 K CA 0.941 57.205 56.287 -0.039 0.000 0.931 185 K CB -0.183 32.255 32.500 -0.104 0.000 0.714 185 K HN 0.071 nan 8.250 nan 0.000 0.440 186 L N 1.076 122.300 121.223 0.001 0.000 2.093 186 L HA -0.086 4.254 4.340 0.000 0.000 0.208 186 L C 2.135 179.121 176.870 0.193 0.000 1.085 186 L CA 1.605 56.484 54.840 0.065 0.000 0.755 186 L CB -0.642 41.424 42.059 0.010 0.000 0.904 186 L HN 0.120 nan 8.230 nan 0.000 0.435 187 A N -0.576 122.380 122.820 0.228 0.000 1.948 187 A HA -0.274 4.046 4.320 0.000 0.000 0.220 187 A C 2.319 179.981 177.584 0.130 0.000 1.177 187 A CA 2.043 54.205 52.037 0.209 0.000 0.636 187 A CB -0.572 18.510 19.000 0.137 0.000 0.815 187 A HN 0.523 nan 8.150 nan 0.000 0.449 188 K N -0.553 119.898 120.400 0.085 0.000 2.280 188 K HA -0.087 4.233 4.320 0.000 0.000 0.202 188 K C 1.284 177.924 176.600 0.067 0.000 1.047 188 K CA 1.353 57.672 56.287 0.054 0.000 0.942 188 K CB -0.064 32.450 32.500 0.022 0.000 0.739 188 K HN 0.453 nan 8.250 nan 0.000 0.457 189 K N 0.051 120.510 120.400 0.099 0.000 2.358 189 K HA 0.076 4.396 4.320 0.000 0.000 0.197 189 K C -0.169 176.530 176.600 0.166 0.000 1.025 189 K CA 0.110 56.469 56.287 0.120 0.000 1.104 189 K CB 1.032 33.609 32.500 0.127 0.000 0.855 189 K HN -0.077 nan 8.250 nan 0.000 0.531 190 T N 1.069 115.733 114.554 0.184 0.000 2.749 190 T HA 0.084 4.434 4.350 0.000 0.000 0.295 190 T C 1.391 176.167 174.700 0.127 0.000 0.936 190 T CA -0.331 61.894 62.100 0.209 0.000 1.060 190 T CB 1.896 70.932 68.868 0.280 0.000 0.904 190 T HN -0.204 nan 8.240 nan 0.000 0.500 191 V N 2.618 122.603 119.914 0.119 0.000 2.446 191 V HA 0.141 4.261 4.120 0.000 0.000 0.244 191 V C 1.322 177.441 176.094 0.042 0.000 1.039 191 V CA 1.090 63.437 62.300 0.079 0.000 1.045 191 V CB 0.155 32.033 31.823 0.093 0.000 0.681 191 V HN 0.980 nan 8.190 nan 0.000 0.459 192 T N -1.573 112.991 114.554 0.018 0.000 2.770 192 T HA 0.474 4.824 4.350 0.000 0.000 0.323 192 T C -2.108 172.508 174.700 -0.139 0.000 1.683 192 T CA -0.302 61.776 62.100 -0.035 0.000 1.024 192 T CB 1.757 70.618 68.868 -0.011 0.000 1.557 192 T HN -0.176 nan 8.240 nan 0.000 0.494 193 V N 3.491 123.311 119.914 -0.157 0.000 2.483 193 V HA 0.666 4.786 4.120 0.000 0.000 0.297 193 V C 0.507 176.555 176.094 -0.076 0.000 1.027 193 V CA -0.659 61.495 62.300 -0.244 0.000 0.855 193 V CB 1.515 33.197 31.823 -0.235 0.000 0.995 193 V HN 1.105 nan 8.190 nan 0.000 0.424 194 T N 1.089 115.617 114.554 -0.044 0.000 2.943 194 T HA 0.466 4.816 4.350 0.000 0.000 0.284 194 T C 0.771 175.498 174.700 0.044 0.000 1.015 194 T CA -0.785 61.322 62.100 0.012 0.000 1.042 194 T CB 2.019 70.899 68.868 0.021 0.000 1.055 194 T HN 0.520 nan 8.240 nan 0.000 0.500 195 K N 0.722 121.157 120.400 0.058 0.000 2.103 195 K HA 0.148 4.468 4.320 0.000 0.000 0.204 195 K C 1.189 177.842 176.600 0.087 0.000 1.052 195 K CA 0.900 57.229 56.287 0.071 0.000 0.945 195 K CB -0.208 32.334 32.500 0.069 0.000 0.722 195 K HN 0.787 nan 8.250 nan 0.000 0.443 196 G N -0.962 107.901 108.800 0.105 0.000 2.569 196 G HA2 0.183 4.143 3.960 0.000 0.000 0.300 196 G HA3 0.183 4.143 3.960 0.000 0.000 0.300 196 G C -0.678 174.342 174.900 0.200 0.000 1.269 196 G CA -0.772 44.421 45.100 0.156 0.000 0.959 196 G HN 0.288 nan 8.290 nan 0.000 0.478 197 W N 1.198 122.536 121.300 0.064 0.000 2.363 197 W HA -0.091 4.569 4.660 0.000 0.000 0.296 197 W C 2.370 178.981 176.519 0.153 0.000 1.212 197 W CA 1.959 59.364 57.345 0.099 0.000 1.260 197 W CB 0.042 29.550 29.460 0.080 0.000 1.131 197 W HN 0.442 nan 8.180 nan 0.000 0.530 198 S N 0.275 116.119 115.700 0.240 0.000 2.359 198 S HA -0.343 4.127 4.470 0.000 0.000 0.223 198 S C 1.710 176.225 174.600 -0.142 0.000 1.039 198 S CA 1.908 60.102 58.200 -0.011 0.000 1.042 198 S CB -0.739 62.644 63.200 0.305 0.000 0.915 198 S HN 0.535 nan 8.310 nan 0.000 0.439 199 E N 0.913 121.100 120.200 -0.021 0.000 2.110 199 E HA -0.129 4.221 4.350 0.000 0.000 0.193 199 E C 2.134 178.693 176.600 -0.068 0.000 0.988 199 E CA 0.931 57.316 56.400 -0.025 0.000 0.804 199 E CB -0.226 29.487 29.700 0.021 0.000 0.745 199 E HN 0.481 nan 8.360 nan 0.000 0.458 200 A N 0.203 122.967 122.820 -0.094 0.000 1.873 200 A HA -0.190 4.130 4.320 0.000 0.000 0.215 200 A C 2.019 179.531 177.584 -0.119 0.000 1.186 200 A CA 1.326 53.317 52.037 -0.076 0.000 0.616 200 A CB -0.952 18.027 19.000 -0.035 0.000 0.823 200 A HN 0.530 nan 8.150 nan 0.000 0.442 201 Y N 0.518 120.513 120.300 -0.508 0.000 2.242 201 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 201 Y C 2.547 178.343 175.900 -0.173 0.000 1.137 201 Y CA 1.229 59.051 58.100 -0.463 0.000 1.181 201 Y CB -0.388 37.397 38.460 -1.124 0.000 0.989 201 Y HN 0.314 nan 8.280 nan 0.000 0.527 202 G N -0.040 108.679 108.800 -0.136 0.000 2.421 202 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 202 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 202 G C 1.621 176.476 174.900 -0.075 0.000 1.171 202 G CA 1.128 46.169 45.100 -0.097 0.000 0.775 202 G HN 0.397 nan 8.290 nan 0.000 0.543 203 L N -0.582 120.615 121.223 -0.043 0.000 2.042 203 L HA -0.062 4.278 4.340 0.000 0.000 0.210 203 L C 2.579 179.446 176.870 -0.005 0.000 1.076 203 L CA 1.310 56.141 54.840 -0.015 0.000 0.749 203 L CB -0.486 41.580 42.059 0.011 0.000 0.893 203 L HN 0.278 nan 8.230 nan 0.000 0.432 204 F N 0.875 120.736 119.950 -0.148 0.000 2.069 204 F HA -0.241 4.286 4.527 0.000 0.000 0.298 204 F C 2.206 177.915 175.800 -0.153 0.000 1.113 204 F CA 1.606 59.514 58.000 -0.154 0.000 1.214 204 F CB -0.385 38.453 39.000 -0.269 0.000 0.978 204 F HN -0.138 nan 8.300 nan 0.000 0.474 205 L N 0.297 121.280 121.223 -0.399 0.000 2.187 205 L HA -0.222 4.118 4.340 0.000 0.000 0.213 205 L C 2.285 178.992 176.870 -0.271 0.000 1.100 205 L CA 1.362 55.952 54.840 -0.416 0.000 0.765 205 L CB -0.701 41.240 42.059 -0.196 0.000 0.904 205 L HN 0.134 nan 8.230 nan 0.000 0.437 206 K N -0.018 120.269 120.400 -0.188 0.000 2.486 206 K HA 0.026 4.346 4.320 0.000 0.000 0.194 206 K C 1.177 177.699 176.600 -0.129 0.000 1.033 206 K CA 0.683 56.897 56.287 -0.121 0.000 1.004 206 K CB 0.165 32.620 32.500 -0.075 0.000 0.798 206 K HN 0.454 nan 8.250 nan 0.000 0.495 207 G N 1.584 110.262 108.800 -0.204 0.000 2.131 207 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 207 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 207 G C 0.365 175.223 174.900 -0.070 0.000 0.990 207 G CA 0.141 45.142 45.100 -0.165 0.000 0.671 207 G HN 0.415 nan 8.290 nan 0.000 0.521 208 E N -0.048 120.130 120.200 -0.037 0.000 2.482 208 E HA 0.198 4.548 4.350 0.000 0.000 0.196 208 E C 1.204 177.855 176.600 0.084 0.000 1.047 208 E CA 0.892 57.306 56.400 0.024 0.000 0.869 208 E CB 0.108 29.823 29.700 0.025 0.000 0.836 208 E HN 0.804 nan 8.360 nan 0.000 0.520 209 S N -1.282 114.501 115.700 0.137 0.000 2.625 209 S HA 0.202 4.672 4.470 0.000 0.000 0.271 209 S C -0.140 174.641 174.600 0.302 0.000 1.161 209 S CA -0.950 57.385 58.200 0.225 0.000 0.820 209 S CB 1.601 64.965 63.200 0.273 0.000 1.137 209 S HN -0.178 nan 8.310 nan 0.000 0.470 210 D N 0.176 120.760 120.400 0.307 0.000 2.271 210 D HA 0.262 4.902 4.640 0.000 0.000 0.206 210 D C 0.055 176.613 176.300 0.429 0.000 0.967 210 D CA 1.036 55.235 54.000 0.333 0.000 0.867 210 D CB -0.045 40.928 40.800 0.287 0.000 0.960 210 D HN 0.371 nan 8.370 nan 0.000 0.509 211 L N -0.016 121.417 121.223 0.350 0.000 2.409 211 L HA 0.400 4.740 4.340 0.000 0.000 0.262 211 L C -0.730 176.268 176.870 0.212 0.000 0.992 211 L CA -1.050 53.947 54.840 0.262 0.000 0.817 211 L CB 2.679 44.870 42.059 0.221 0.000 1.350 211 L HN -0.275 nan 8.230 nan 0.000 0.411 212 V N -0.166 119.721 119.914 -0.045 0.000 2.789 212 V HA 0.605 4.725 4.120 0.000 0.000 0.311 212 V C -0.605 175.475 176.094 -0.023 0.000 1.073 212 V CA -0.975 61.305 62.300 -0.034 0.000 0.921 212 V CB 1.842 33.457 31.823 -0.346 0.000 1.009 212 V HN 0.616 nan 8.190 nan 0.000 0.426 213 L N 3.428 124.592 121.223 -0.099 0.000 2.418 213 L HA 0.697 5.037 4.340 0.000 0.000 0.274 213 L C 0.347 177.192 176.870 -0.042 0.000 1.135 213 L CA 1.568 56.130 54.840 -0.463 0.000 0.870 213 L CB 0.578 42.404 42.059 -0.389 0.000 1.154 213 L HN 1.085 nan 8.230 nan 0.000 0.462 214 S N 2.859 118.539 115.700 -0.033 0.000 4.140 214 S HA 0.606 5.076 4.470 0.000 0.000 0.286 214 S C -1.472 173.087 174.600 -0.068 0.000 1.074 214 S CA -0.400 57.920 58.200 0.200 0.000 1.289 214 S CB 0.167 63.681 63.200 0.525 0.000 1.584 214 S HN 0.455 nan 8.310 nan 0.000 0.675 215 Y N 0.650 121.009 120.300 0.098 0.000 2.602 215 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 215 Y C 1.637 177.536 175.900 -0.002 0.000 1.029 215 Y CA -0.121 57.990 58.100 0.019 0.000 1.080 215 Y CB 1.107 39.514 38.460 -0.088 0.000 1.284 215 Y HN 0.708 nan 8.280 nan 0.000 0.485 216 T N -4.689 109.952 114.554 0.145 0.000 3.072 216 T HA -0.104 4.246 4.350 0.000 0.000 0.266 216 T C 1.086 175.764 174.700 -0.036 0.000 1.127 216 T CA 1.522 63.641 62.100 0.031 0.000 1.107 216 T CB -0.620 68.247 68.868 -0.002 0.000 0.910 216 T HN 0.779 nan 8.240 nan 0.000 0.513 217 T N -1.399 113.104 114.554 -0.084 0.000 3.060 217 T HA 0.226 4.576 4.350 0.000 0.000 0.249 217 T C 2.060 176.661 174.700 -0.164 0.000 1.079 217 T CA 0.260 62.172 62.100 -0.313 0.000 1.013 217 T CB -0.268 68.278 68.868 -0.537 0.000 0.975 217 T HN 0.284 nan 8.240 nan 0.000 0.518 218 S N 3.090 118.781 115.700 -0.016 0.000 2.374 218 S HA -0.038 4.432 4.470 0.000 0.000 0.227 218 S C -0.576 174.056 174.600 0.053 0.000 1.037 218 S CA 1.380 59.592 58.200 0.020 0.000 1.024 218 S CB -1.260 62.049 63.200 0.182 0.000 0.861 218 S HN 0.453 nan 8.310 nan 0.000 0.456 219 P HA -0.074 nan 4.420 nan 0.000 0.217 219 P C 1.389 178.706 177.300 0.028 0.000 1.148 219 P CA 1.391 64.585 63.100 0.156 0.000 0.828 219 P CB -0.120 31.625 31.700 0.076 0.000 0.783 220 A N -1.165 121.597 122.820 -0.098 0.000 1.940 220 A HA -0.261 4.059 4.320 0.000 0.000 0.219 220 A C 2.234 179.599 177.584 -0.366 0.000 1.176 220 A CA 1.653 53.647 52.037 -0.071 0.000 0.631 220 A CB -1.906 17.107 19.000 0.021 0.000 0.814 220 A HN 0.208 nan 8.150 nan 0.000 0.446 221 Y N 0.667 120.318 120.300 -1.082 0.000 2.097 221 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 221 Y C 2.277 177.689 175.900 -0.813 0.000 1.152 221 Y CA 2.389 59.407 58.100 -1.805 0.000 1.136 221 Y CB -0.840 36.475 38.460 -1.907 0.000 0.975 221 Y HN 0.546 nan 8.280 nan 0.000 0.498 222 H N -0.431 118.247 119.070 -0.652 0.000 2.389 222 H HA -0.084 4.472 4.556 0.000 0.000 0.299 222 H C 2.302 177.463 175.328 -0.279 0.000 1.081 222 H CA 2.010 57.772 56.048 -0.476 0.000 1.345 222 H CB -0.302 29.399 29.762 -0.101 0.000 1.393 222 H HN 0.361 nan 8.280 nan 0.000 0.520 223 I N -0.019 120.512 120.570 -0.065 0.000 2.142 223 I HA -0.250 3.920 4.170 0.000 0.000 0.240 223 I C 2.388 178.486 176.117 -0.031 0.000 1.078 223 I CA 1.252 62.546 61.300 -0.010 0.000 1.343 223 I CB -0.182 37.840 38.000 0.037 0.000 1.046 223 I HN 0.219 nan 8.210 nan 0.000 0.405 224 L N 0.250 121.453 121.223 -0.033 0.000 2.034 224 L HA -0.141 4.199 4.340 0.000 0.000 0.203 224 L C 2.754 179.610 176.870 -0.024 0.000 1.074 224 L CA 1.437 56.307 54.840 0.051 0.000 0.748 224 L CB -0.295 41.918 42.059 0.257 0.000 0.905 224 L HN 0.154 nan 8.230 nan 0.000 0.439 225 E N 0.375 120.480 120.200 -0.158 0.000 2.047 225 E HA -0.210 4.140 4.350 0.000 0.000 0.191 225 E C 1.909 178.385 176.600 -0.206 0.000 0.987 225 E CA 1.543 57.833 56.400 -0.184 0.000 0.799 225 E CB -0.178 29.333 29.700 -0.316 0.000 0.752 225 E HN 0.654 nan 8.360 nan 0.000 0.449 226 E N 0.413 120.422 120.200 -0.318 0.000 2.472 226 E HA 0.032 4.382 4.350 0.000 0.000 0.196 226 E C -0.062 176.502 176.600 -0.059 0.000 1.033 226 E CA -0.150 56.156 56.400 -0.156 0.000 0.886 226 E CB 0.358 29.973 29.700 -0.142 0.000 0.944 226 E HN -0.038 nan 8.360 nan 0.000 0.492 227 K N 0.819 121.185 120.400 -0.056 0.000 3.160 227 K HA -0.164 4.156 4.320 0.000 0.000 0.280 227 K C -0.678 175.928 176.600 0.010 0.000 1.154 227 K CA 0.890 57.169 56.287 -0.012 0.000 0.822 227 K CB -1.887 30.610 32.500 -0.005 0.000 1.239 227 K HN 0.219 nan 8.250 nan 0.000 0.489 228 K N 0.367 120.788 120.400 0.034 0.000 2.274 228 K HA 0.265 4.585 4.320 0.000 0.000 0.262 228 K C 0.016 176.664 176.600 0.080 0.000 0.961 228 K CA -0.509 55.819 56.287 0.069 0.000 0.833 228 K CB 1.049 33.642 32.500 0.155 0.000 1.102 228 K HN -0.068 nan 8.250 nan 0.000 0.436 229 D N 0.380 120.794 120.400 0.023 0.000 2.398 229 D HA -0.079 4.561 4.640 0.000 0.000 0.210 229 D C 1.085 177.356 176.300 -0.048 0.000 1.094 229 D CA 0.084 54.091 54.000 0.012 0.000 0.839 229 D CB 0.318 41.119 40.800 0.002 0.000 0.963 229 D HN 0.478 nan 8.370 nan 0.000 0.506 230 N N 0.465 119.084 118.700 -0.135 0.000 2.550 230 N HA -0.161 4.579 4.740 0.000 0.000 0.186 230 N C -0.373 174.863 175.510 -0.456 0.000 1.110 230 N CA 0.322 53.195 53.050 -0.295 0.000 0.912 230 N CB -0.194 38.065 38.487 -0.380 0.000 0.968 230 N HN 0.216 nan 8.380 nan 0.000 0.448 231 Y N 0.794 120.984 120.300 -0.184 0.000 2.323 231 Y HA 0.600 5.151 4.550 0.000 0.000 0.331 231 Y C 0.624 176.388 175.900 -0.226 0.000 1.092 231 Y CA -0.690 57.267 58.100 -0.238 0.000 1.150 231 Y CB 1.569 39.836 38.460 -0.321 0.000 1.200 231 Y HN 0.135 nan 8.280 nan 0.000 0.472 232 A N 1.644 124.307 122.820 -0.262 0.000 2.556 232 A HA 0.898 5.218 4.320 0.000 0.000 0.294 232 A C -1.487 175.989 177.584 -0.180 0.000 1.091 232 A CA -0.757 51.127 52.037 -0.254 0.000 0.704 232 A CB 1.000 19.795 19.000 -0.341 0.000 1.300 232 A HN 0.791 nan 8.150 nan 0.000 0.406 233 A N 0.726 123.559 122.820 0.021 0.000 2.271 233 A HA 0.709 5.029 4.320 0.000 0.000 0.317 233 A C 0.474 178.188 177.584 0.217 0.000 1.245 233 A CA 0.150 52.263 52.037 0.127 0.000 0.857 233 A CB 0.155 19.191 19.000 0.060 0.000 1.175 233 A HN 2.303 nan 8.150 nan 0.000 0.512 234 A N 3.622 126.643 122.820 0.335 0.000 2.511 234 A HA 0.385 4.705 4.320 0.000 0.000 0.242 234 A C 0.155 177.752 177.584 0.022 0.000 1.069 234 A CA -0.219 51.944 52.037 0.209 0.000 0.763 234 A CB -0.078 18.955 19.000 0.056 0.000 1.001 234 A HN 0.800 nan 8.150 nan 0.000 0.498 235 N N 1.758 120.552 118.700 0.156 0.000 2.425 235 N HA 0.413 5.153 4.740 0.000 0.000 0.268 235 N C -1.475 174.339 175.510 0.506 0.000 0.991 235 N CA 0.000 53.208 53.050 0.262 0.000 0.931 235 N CB 0.976 39.563 38.487 0.167 0.000 1.130 235 N HN 0.402 nan 8.380 nan 0.000 0.493 236 F N 0.756 120.975 119.950 0.449 0.000 2.421 236 F HA 0.181 4.708 4.527 0.000 0.000 0.337 236 F C 2.036 177.920 175.800 0.141 0.000 1.105 236 F CA -1.729 56.380 58.000 0.181 0.000 1.049 236 F CB 1.157 40.218 39.000 0.103 0.000 1.139 236 F HN 0.401 nan 8.300 nan 0.000 0.479 237 S N 0.958 116.804 115.700 0.245 0.000 2.419 237 S HA -0.209 4.261 4.470 0.000 0.000 0.235 237 S C 1.144 175.809 174.600 0.107 0.000 1.019 237 S CA 1.354 59.635 58.200 0.135 0.000 0.982 237 S CB -0.484 62.750 63.200 0.057 0.000 0.789 237 S HN 0.646 nan 8.310 nan 0.000 0.490 238 E N 1.461 121.723 120.200 0.104 0.000 2.478 238 E HA 0.410 4.760 4.350 0.000 0.000 0.198 238 E C 1.139 177.821 176.600 0.138 0.000 1.046 238 E CA 0.482 56.930 56.400 0.080 0.000 0.870 238 E CB -0.393 29.328 29.700 0.034 0.000 0.818 238 E HN 0.741 nan 8.360 nan 0.000 0.527 239 G N -0.155 108.753 108.800 0.181 0.000 2.592 239 G HA2 -0.149 3.811 3.960 0.000 0.000 0.684 239 G HA3 -0.149 3.811 3.960 0.000 0.000 0.684 239 G C -1.220 173.710 174.900 0.049 0.000 1.291 239 G CA -0.856 44.343 45.100 0.165 0.000 0.891 239 G HN 0.194 nan 8.290 nan 0.000 0.544 240 H N -1.129 117.928 119.070 -0.022 0.000 2.637 240 H HA 0.445 5.001 4.556 0.000 0.000 0.363 240 H C -1.006 174.198 175.328 -0.208 0.000 1.131 240 H CA -0.465 55.438 56.048 -0.240 0.000 1.183 240 H CB 2.121 31.755 29.762 -0.215 0.000 1.637 240 H HN 0.524 nan 8.280 nan 0.000 0.531 241 Y N 3.055 123.081 120.300 -0.456 0.000 2.377 241 Y HA 0.025 4.575 4.550 0.000 0.000 0.330 241 Y C -0.196 175.609 175.900 -0.158 0.000 1.108 241 Y CA -0.285 57.690 58.100 -0.209 0.000 1.308 241 Y CB 0.482 38.863 38.460 -0.132 0.000 1.216 241 Y HN 0.369 nan 8.280 nan 0.000 0.518 242 L N 7.435 128.469 121.223 -0.315 0.000 2.305 242 L HA 0.361 4.701 4.340 0.000 0.000 0.281 242 L C -0.958 175.774 176.870 -0.229 0.000 1.085 242 L CA -0.278 54.360 54.840 -0.337 0.000 0.813 242 L CB 1.091 42.975 42.059 -0.291 0.000 1.157 242 L HN 0.819 nan 8.230 nan 0.000 0.436 243 Q N 4.123 123.717 119.800 -0.343 0.000 2.333 243 Q HA 0.539 4.880 4.340 0.000 0.000 0.267 243 Q C -1.951 173.970 176.000 -0.132 0.000 1.012 243 Q CA -0.694 55.017 55.803 -0.152 0.000 0.824 243 Q CB 2.287 30.876 28.738 -0.248 0.000 1.290 243 Q HN 0.593 nan 8.270 nan 0.000 0.449 244 V N 4.355 124.236 119.914 -0.054 0.000 2.376 244 V HA 0.286 4.406 4.120 0.000 0.000 0.287 244 V C -0.535 175.441 176.094 -0.197 0.000 1.015 244 V CA -0.680 61.544 62.300 -0.127 0.000 0.834 244 V CB 1.528 33.307 31.823 -0.073 0.000 1.001 244 V HN 0.826 nan 8.190 nan 0.000 0.428 245 E N 3.209 123.174 120.200 -0.391 0.000 2.343 245 E HA 0.587 4.937 4.350 0.000 0.000 0.269 245 E C -0.429 175.842 176.600 -0.547 0.000 1.047 245 E CA -0.310 55.792 56.400 -0.497 0.000 0.874 245 E CB 2.208 31.380 29.700 -0.880 0.000 1.033 245 E HN 0.594 nan 8.360 nan 0.000 0.409 246 V N -1.967 117.854 119.914 -0.155 0.000 3.167 246 V HA 0.952 5.072 4.120 0.000 0.000 0.310 246 V C -0.914 175.335 176.094 0.258 0.000 1.207 246 V CA -0.933 61.392 62.300 0.042 0.000 1.059 246 V CB 1.692 33.571 31.823 0.093 0.000 1.079 246 V HN 0.766 nan 8.190 nan 0.000 0.446 247 A N 0.321 123.264 122.820 0.205 0.000 2.515 247 A HA 1.111 5.431 4.320 0.000 0.000 0.296 247 A C -0.381 177.256 177.584 0.089 0.000 1.094 247 A CA -0.345 51.773 52.037 0.136 0.000 0.718 247 A CB 1.722 20.758 19.000 0.061 0.000 1.307 247 A HN 2.725 nan 8.150 nan 0.000 0.408 248 A N 0.766 123.622 122.820 0.060 0.000 2.589 248 A HA 0.720 5.040 4.320 0.000 0.000 0.296 248 A C -0.547 177.127 177.584 0.150 0.000 1.062 248 A CA -0.675 51.348 52.037 -0.023 0.000 0.686 248 A CB 0.999 19.751 19.000 -0.414 0.000 1.282 248 A HN 1.408 nan 8.150 nan 0.000 0.404 249 R N 0.478 121.039 120.500 0.101 0.000 2.457 249 R HA 0.654 4.994 4.340 0.000 0.000 0.284 249 R C 0.068 176.440 176.300 0.121 0.000 1.024 249 R CA 0.170 56.325 56.100 0.090 0.000 1.025 249 R CB 0.602 30.918 30.300 0.028 0.000 1.063 249 R HN 0.742 nan 8.270 nan 0.000 0.493 250 T N -0.813 113.740 114.554 -0.001 0.000 2.913 250 T HA 0.277 4.627 4.350 0.000 0.000 0.297 250 T C 1.324 175.964 174.700 -0.100 0.000 1.029 250 T CA -0.329 61.688 62.100 -0.137 0.000 1.104 250 T CB 1.623 70.359 68.868 -0.221 0.000 0.964 250 T HN 0.700 nan 8.240 nan 0.000 0.532 251 A N 2.204 124.950 122.820 -0.123 0.000 1.969 251 A HA 0.299 4.619 4.320 0.000 0.000 0.218 251 A C 2.426 179.964 177.584 -0.075 0.000 1.169 251 A CA 1.146 53.138 52.037 -0.075 0.000 0.635 251 A CB -1.079 17.880 19.000 -0.068 0.000 0.810 251 A HN 1.212 nan 8.150 nan 0.000 0.445 252 A N -0.564 122.195 122.820 -0.102 0.000 2.251 252 A HA 0.338 4.659 4.320 0.000 0.000 0.209 252 A C 1.343 178.879 177.584 -0.079 0.000 1.187 252 A CA 0.664 52.650 52.037 -0.084 0.000 0.823 252 A CB -0.597 18.347 19.000 -0.093 0.000 0.846 252 A HN 0.474 nan 8.150 nan 0.000 0.486 253 S N 0.341 115.990 115.700 -0.086 0.000 2.563 253 S HA 0.038 4.508 4.470 0.000 0.000 0.294 253 S C 0.712 175.280 174.600 -0.053 0.000 1.279 253 S CA 0.031 58.184 58.200 -0.077 0.000 1.069 253 S CB 0.181 63.337 63.200 -0.073 0.000 0.828 253 S HN 0.468 nan 8.310 nan 0.000 0.497 254 K N 3.265 123.635 120.400 -0.049 0.000 2.504 254 K HA 0.128 4.448 4.320 0.000 0.000 0.199 254 K C 0.199 176.783 176.600 -0.027 0.000 1.028 254 K CA 0.248 56.514 56.287 -0.035 0.000 1.164 254 K CB 0.121 32.601 32.500 -0.032 0.000 0.877 254 K HN 0.632 nan 8.250 nan 0.000 0.508 255 Q N 0.214 119.998 119.800 -0.027 0.000 3.007 255 Q HA 0.089 4.429 4.340 0.000 0.000 0.321 255 Q C -2.201 173.796 176.000 -0.005 0.000 0.784 255 Q CA -1.041 54.754 55.803 -0.014 0.000 0.990 255 Q CB 1.187 29.918 28.738 -0.013 0.000 1.493 255 Q HN 0.055 nan 8.270 nan 0.000 0.382 256 P HA -0.191 nan 4.420 nan 0.000 0.218 256 P C 0.556 177.867 177.300 0.019 0.000 1.148 256 P CA 1.339 64.440 63.100 0.001 0.000 0.822 256 P CB 0.637 32.335 31.700 -0.004 0.000 0.784 257 E N 0.181 120.395 120.200 0.022 0.000 2.016 257 E HA -0.064 4.286 4.350 0.000 0.000 0.190 257 E C 2.259 178.899 176.600 0.067 0.000 0.985 257 E CA 0.660 57.081 56.400 0.036 0.000 0.802 257 E CB -1.345 28.370 29.700 0.025 0.000 0.762 257 E HN 0.148 nan 8.360 nan 0.000 0.448 258 L N 0.172 121.439 121.223 0.073 0.000 2.042 258 L HA -0.209 4.131 4.340 0.000 0.000 0.210 258 L C 2.174 179.151 176.870 0.177 0.000 1.076 258 L CA 1.418 56.341 54.840 0.137 0.000 0.749 258 L CB -0.377 41.747 42.059 0.108 0.000 0.893 258 L HN 0.200 nan 8.230 nan 0.000 0.432 259 A N -0.967 121.908 122.820 0.093 0.000 1.908 259 A HA -0.285 4.035 4.320 0.000 0.000 0.218 259 A C 2.196 179.847 177.584 0.111 0.000 1.181 259 A CA 1.779 53.859 52.037 0.072 0.000 0.627 259 A CB -0.645 18.364 19.000 0.014 0.000 0.818 259 A HN 0.523 nan 8.150 nan 0.000 0.445 260 Q N 0.218 120.068 119.800 0.084 0.000 2.084 260 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 260 Q C 2.095 178.153 176.000 0.096 0.000 0.978 260 Q CA 2.238 58.081 55.803 0.067 0.000 0.844 260 Q CB -0.270 28.495 28.738 0.046 0.000 0.898 260 Q HN 0.727 nan 8.270 nan 0.000 0.426 261 K N -0.532 119.957 120.400 0.148 0.000 2.103 261 K HA -0.168 4.152 4.320 0.000 0.000 0.207 261 K C 1.998 178.756 176.600 0.263 0.000 1.048 261 K CA 1.461 57.877 56.287 0.214 0.000 0.930 261 K CB -0.459 32.197 32.500 0.260 0.000 0.716 261 K HN 0.196 nan 8.250 nan 0.000 0.444 262 F N 1.002 120.965 119.950 0.022 0.000 2.206 262 F HA -0.041 4.487 4.527 0.000 0.000 0.298 262 F C 1.467 177.161 175.800 -0.178 0.000 1.090 262 F CA 1.073 58.877 58.000 -0.328 0.000 1.323 262 F CB 0.043 38.711 39.000 -0.554 0.000 1.028 262 F HN -0.043 nan 8.300 nan 0.000 0.492 263 L N 0.029 121.218 121.223 -0.057 0.000 2.141 263 L HA -0.187 4.153 4.340 0.000 0.000 0.209 263 L C 2.419 179.153 176.870 -0.226 0.000 1.094 263 L CA 1.341 56.077 54.840 -0.172 0.000 0.763 263 L CB -0.680 41.355 42.059 -0.039 0.000 0.908 263 L HN 0.242 nan 8.230 nan 0.000 0.437 264 Q N 0.421 120.158 119.800 -0.105 0.000 2.137 264 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 264 Q C 0.982 176.926 176.000 -0.094 0.000 0.960 264 Q CA 0.836 56.595 55.803 -0.074 0.000 0.847 264 Q CB -0.218 28.526 28.738 0.010 0.000 0.915 264 Q HN 0.329 nan 8.270 nan 0.000 0.448 268 S N 1.215 116.758 115.700 -0.261 0.000 2.614 268 S HA 0.348 4.819 4.470 0.000 0.000 0.265 268 S C -1.420 173.080 174.600 -0.167 0.000 1.303 268 S CA -0.522 57.573 58.200 -0.174 0.000 1.000 268 S CB 1.034 64.154 63.200 -0.134 0.000 0.935 268 S HN 0.131 nan 8.310 nan 0.000 0.551 269 P HA -0.025 nan 4.420 nan 0.000 0.219 269 P C 1.511 178.749 177.300 -0.104 0.000 1.146 269 P CA 1.687 64.736 63.100 -0.086 0.000 0.808 269 P CB -0.242 31.425 31.700 -0.055 0.000 0.779 270 A N -1.439 121.314 122.820 -0.112 0.000 1.940 270 A HA -0.206 4.114 4.320 0.000 0.000 0.219 270 A C 2.090 179.559 177.584 -0.192 0.000 1.176 270 A CA 1.471 53.464 52.037 -0.074 0.000 0.631 270 A CB -1.679 17.395 19.000 0.123 0.000 0.814 270 A HN 0.207 nan 8.150 nan 0.000 0.446 271 F N -0.162 119.408 119.950 -0.634 0.000 2.147 271 F HA -0.074 4.453 4.527 0.000 0.000 0.291 271 F C 2.533 178.139 175.800 -0.324 0.000 1.093 271 F CA 1.472 59.109 58.000 -0.606 0.000 1.263 271 F CB -0.151 38.273 39.000 -0.960 0.000 1.036 271 F HN 0.116 nan 8.300 nan 0.000 0.481 272 Q N 0.789 120.616 119.800 0.044 0.000 2.152 272 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 272 Q C 1.788 177.715 176.000 -0.122 0.000 0.985 272 Q CA 1.428 57.241 55.803 0.016 0.000 0.863 272 Q CB -0.948 27.786 28.738 -0.006 0.000 0.904 272 Q HN 0.527 nan 8.270 nan 0.000 0.422 273 N N 0.089 118.698 118.700 -0.152 0.000 2.453 273 N HA -0.075 4.665 4.740 0.000 0.000 0.183 273 N C 1.310 176.678 175.510 -0.237 0.000 1.041 273 N CA 0.966 53.910 53.050 -0.175 0.000 0.900 273 N CB 0.124 38.529 38.487 -0.137 0.000 0.961 273 N HN 0.220 nan 8.380 nan 0.000 0.443 274 A N 0.389 123.030 122.820 -0.298 0.000 2.132 274 A HA 0.077 4.397 4.320 0.000 0.000 0.213 274 A C 2.033 179.372 177.584 -0.408 0.000 1.154 274 A CA 0.082 51.900 52.037 -0.365 0.000 0.753 274 A CB 0.030 18.766 19.000 -0.440 0.000 0.826 274 A HN 0.039 nan 8.150 nan 0.000 0.469 275 I N 0.549 120.913 120.570 -0.342 0.000 2.163 275 I HA -0.114 4.056 4.170 0.000 0.000 0.240 275 I C -0.426 175.484 176.117 -0.345 0.000 1.081 275 I CA 1.250 62.391 61.300 -0.266 0.000 1.353 275 I CB -2.172 35.784 38.000 -0.074 0.000 1.054 275 I HN 0.122 nan 8.210 nan 0.000 0.407 276 P HA -0.148 nan 4.420 nan 0.000 0.214 276 P C 1.503 178.366 177.300 -0.729 0.000 1.163 276 P CA 2.401 65.224 63.100 -0.462 0.000 0.889 276 P CB -0.167 31.171 31.700 -0.603 0.000 0.790 277 T N -5.687 108.361 114.554 -0.843 0.000 3.086 277 T HA 0.269 4.619 4.350 0.000 0.000 0.250 277 T C 1.756 175.762 174.700 -1.157 0.000 1.074 277 T CA 0.561 61.846 62.100 -1.358 0.000 0.988 277 T CB -0.520 67.976 68.868 -0.620 0.000 0.988 277 T HN 0.061 nan 8.240 nan 0.000 0.530 278 G N 1.250 109.571 108.800 -0.798 0.000 2.556 278 G HA2 0.062 4.022 3.960 0.000 0.000 0.209 278 G HA3 0.062 4.022 3.960 0.000 0.000 0.209 278 G C 1.414 176.022 174.900 -0.487 0.000 1.159 278 G CA -0.074 44.706 45.100 -0.535 0.000 0.828 278 G HN 0.472 nan 8.290 nan 0.000 0.553 279 N N -1.314 117.105 118.700 -0.470 0.000 2.220 279 N HA 0.162 4.902 4.740 0.000 0.000 0.195 279 N C -0.334 175.069 175.510 -0.179 0.000 1.123 279 N CA -0.718 52.204 53.050 -0.213 0.000 0.874 279 N CB 0.405 38.891 38.487 -0.002 0.000 0.995 279 N HN 0.393 nan 8.380 nan 0.000 0.498 283 P HA 0.134 nan 4.420 nan 0.000 0.274 283 P C 0.469 177.811 177.300 0.068 0.000 1.231 283 P CA -0.139 62.950 63.100 -0.019 0.000 0.790 283 P CB 2.386 34.065 31.700 -0.036 0.000 0.951 284 V N 0.722 120.676 119.914 0.066 0.000 3.541 284 V HA 0.166 4.287 4.120 0.000 0.000 0.267 284 V C 0.676 176.786 176.094 0.025 0.000 1.213 284 V CA 0.917 63.258 62.300 0.069 0.000 1.149 284 V CB -0.799 31.006 31.823 -0.031 0.000 0.822 284 V HN 0.697 nan 8.190 nan 0.000 0.462 285 A N 0.309 123.136 122.820 0.011 0.000 2.311 285 A HA 0.410 4.730 4.320 0.000 0.000 0.334 285 A C 0.260 177.843 177.584 -0.002 0.000 1.139 285 A CA -0.623 51.408 52.037 -0.011 0.000 0.830 285 A CB 0.267 19.246 19.000 -0.035 0.000 1.234 285 A HN 0.401 nan 8.150 nan 0.000 0.483 286 N N 1.564 120.259 118.700 -0.008 0.000 2.819 286 N HA 0.237 4.977 4.740 0.000 0.000 0.284 286 N C -0.637 174.859 175.510 -0.023 0.000 1.196 286 N CA -0.048 52.998 53.050 -0.007 0.000 1.114 286 N CB 0.090 38.573 38.487 -0.007 0.000 1.437 286 N HN 0.367 nan 8.380 nan 0.000 0.518 287 V N 1.617 121.511 119.914 -0.034 0.000 3.177 287 V HA 0.310 4.431 4.120 0.000 0.000 0.319 287 V C 0.416 176.466 176.094 -0.073 0.000 1.125 287 V CA -0.473 61.792 62.300 -0.059 0.000 1.029 287 V CB 2.194 33.970 31.823 -0.079 0.000 1.119 287 V HN 0.349 nan 8.190 nan 0.000 0.452 288 T N 4.108 118.609 114.554 -0.089 0.000 2.901 288 T HA 0.418 4.768 4.350 0.000 0.000 0.301 288 T C -0.312 174.285 174.700 -0.171 0.000 1.012 288 T CA 0.173 62.212 62.100 -0.101 0.000 1.135 288 T CB 0.090 68.906 68.868 -0.086 0.000 0.936 288 T HN 0.372 nan 8.240 nan 0.000 0.539 289 L N 5.812 126.924 121.223 -0.185 0.000 2.322 289 L HA 0.471 4.811 4.340 0.000 0.000 0.279 289 L C -1.507 175.194 176.870 -0.282 0.000 1.036 289 L CA -2.137 52.489 54.840 -0.356 0.000 0.807 289 L CB 1.137 43.008 42.059 -0.312 0.000 1.226 289 L HN 0.475 nan 8.230 nan 0.000 0.433 290 P HA 0.112 nan 4.420 nan 0.000 0.273 290 P C -0.858 176.457 177.300 0.025 0.000 1.250 290 P CA -0.553 62.469 63.100 -0.130 0.000 0.793 290 P CB 0.784 32.427 31.700 -0.094 0.000 1.011 291 A N 0.343 123.207 122.820 0.073 0.000 2.395 291 A HA 0.512 4.832 4.320 0.000 0.000 0.286 291 A C 1.106 178.799 177.584 0.182 0.000 1.193 291 A CA 0.630 52.733 52.037 0.110 0.000 0.852 291 A CB -1.111 17.933 19.000 0.073 0.000 1.118 291 A HN 0.832 nan 8.150 nan 0.000 0.524 292 G N 1.153 110.093 108.800 0.234 0.000 3.382 292 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 292 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 292 G C 0.779 175.850 174.900 0.285 0.000 1.025 292 G CA 0.183 45.429 45.100 0.245 0.000 0.869 292 G HN 0.506 nan 8.290 nan 0.000 0.458 293 F N 1.844 121.852 119.950 0.096 0.000 2.365 293 F HA 0.113 4.640 4.527 0.000 0.000 0.300 293 F C 2.298 178.164 175.800 0.110 0.000 1.090 293 F CA 1.142 59.205 58.000 0.105 0.000 1.408 293 F CB 0.384 39.451 39.000 0.111 0.000 1.060 293 F HN 0.042 nan 8.300 nan 0.000 0.534 294 E N 0.175 120.529 120.200 0.257 0.000 2.502 294 E HA -0.049 4.301 4.350 0.000 0.000 0.194 294 E C 1.362 178.027 176.600 0.109 0.000 1.062 294 E CA 0.536 57.032 56.400 0.162 0.000 0.867 294 E CB -0.144 29.631 29.700 0.126 0.000 0.888 294 E HN 0.435 nan 8.360 nan 0.000 0.510 295 K N -0.010 120.450 120.400 0.100 0.000 2.367 295 K HA 0.207 4.527 4.320 0.000 0.000 0.194 295 K C 0.694 177.317 176.600 0.039 0.000 1.027 295 K CA -0.052 56.273 56.287 0.062 0.000 1.075 295 K CB 0.613 33.148 32.500 0.058 0.000 0.845 295 K HN 0.018 nan 8.250 nan 0.000 0.529 296 L N 0.790 122.036 121.223 0.037 0.000 2.456 296 L HA 0.203 4.543 4.340 0.000 0.000 0.257 296 L C 0.181 177.064 176.870 0.022 0.000 1.162 296 L CA -0.271 54.572 54.840 0.004 0.000 0.808 296 L CB 1.104 43.135 42.059 -0.047 0.000 1.136 296 L HN -0.119 nan 8.230 nan 0.000 0.466 297 T N 0.859 115.408 114.554 -0.008 0.000 2.786 297 T HA 0.295 4.645 4.350 0.000 0.000 0.283 297 T C -0.371 174.274 174.700 -0.091 0.000 0.992 297 T CA -0.778 61.301 62.100 -0.034 0.000 0.954 297 T CB 1.120 69.962 68.868 -0.043 0.000 0.934 297 T HN 0.358 nan 8.240 nan 0.000 0.440 298 K N 4.332 124.673 120.400 -0.097 0.000 2.276 298 K HA 0.297 4.617 4.320 0.000 0.000 0.283 298 K C -2.066 174.363 176.600 -0.287 0.000 1.044 298 K CA -1.704 54.454 56.287 -0.215 0.000 0.944 298 K CB 0.526 32.926 32.500 -0.167 0.000 1.012 298 K HN 0.380 nan 8.250 nan 0.000 0.472 299 P HA -0.058 nan 4.420 nan 0.000 0.264 299 P C -0.096 177.097 177.300 -0.179 0.000 1.193 299 P CA 0.126 63.033 63.100 -0.322 0.000 0.763 299 P CB 1.157 32.617 31.700 -0.401 0.000 0.810 300 A N 3.644 126.427 122.820 -0.062 0.000 2.015 300 A HA 0.003 4.323 4.320 0.000 0.000 0.219 300 A C 0.920 178.489 177.584 -0.026 0.000 1.163 300 A CA 1.240 53.257 52.037 -0.034 0.000 0.646 300 A CB -0.416 18.586 19.000 0.004 0.000 0.806 300 A HN 0.600 nan 8.150 nan 0.000 0.448 301 T N 0.075 114.628 114.554 -0.002 0.000 2.881 301 T HA 0.496 4.847 4.350 0.000 0.000 0.290 301 T C -0.744 173.952 174.700 -0.006 0.000 1.000 301 T CA -0.337 61.763 62.100 0.000 0.000 0.978 301 T CB 1.730 70.615 68.868 0.029 0.000 0.997 301 T HN 0.069 nan 8.240 nan 0.000 0.443 302 T N 3.848 118.383 114.554 -0.031 0.000 2.859 302 T HA 0.682 5.032 4.350 0.000 0.000 0.281 302 T C -0.320 174.328 174.700 -0.087 0.000 1.005 302 T CA -0.617 61.465 62.100 -0.030 0.000 1.025 302 T CB 0.601 69.467 68.868 -0.003 0.000 0.977 302 T HN 0.309 nan 8.240 nan 0.000 0.458 303 L N 2.285 123.412 121.223 -0.160 0.000 2.333 303 L HA 0.867 5.207 4.340 0.000 0.000 0.269 303 L C -0.289 176.219 176.870 -0.604 0.000 1.010 303 L CA -0.909 53.773 54.840 -0.264 0.000 0.818 303 L CB 2.043 44.033 42.059 -0.116 0.000 1.306 303 L HN 0.619 nan 8.230 nan 0.000 0.430 304 E N 0.825 120.679 120.200 -0.576 0.000 2.431 304 E HA 0.451 4.801 4.350 0.000 0.000 0.287 304 E C -2.060 174.376 176.600 -0.272 0.000 1.032 304 E CA -0.415 55.610 56.400 -0.625 0.000 0.839 304 E CB 1.394 30.863 29.700 -0.384 0.000 1.218 304 E HN 0.297 nan 8.360 nan 0.000 0.424 305 F N 1.398 121.423 119.950 0.125 0.000 2.507 305 F HA 0.495 5.022 4.527 0.000 0.000 0.327 305 F C 0.760 176.634 175.800 0.123 0.000 1.068 305 F CA -0.601 57.519 58.000 0.200 0.000 0.965 305 F CB 2.043 41.246 39.000 0.339 0.000 1.192 305 F HN 0.447 nan 8.300 nan 0.000 0.476 306 T N -0.251 114.494 114.554 0.318 0.000 2.899 306 T HA 0.190 4.540 4.350 0.000 0.000 0.295 306 T C -2.112 172.672 174.700 0.140 0.000 1.033 306 T CA -1.590 60.600 62.100 0.149 0.000 1.084 306 T CB 1.355 70.278 68.868 0.091 0.000 0.979 306 T HN 0.263 nan 8.240 nan 0.000 0.532 307 P HA -0.134 nan 4.420 nan 0.000 0.216 307 P C 1.737 179.046 177.300 0.015 0.000 1.153 307 P CA 1.742 64.860 63.100 0.030 0.000 0.858 307 P CB -0.277 31.397 31.700 -0.044 0.000 0.789 308 A N -0.049 122.774 122.820 0.006 0.000 1.883 308 A HA -0.281 4.039 4.320 0.000 0.000 0.217 308 A C 2.140 179.712 177.584 -0.019 0.000 1.186 308 A CA 2.003 54.035 52.037 -0.008 0.000 0.624 308 A CB -1.321 17.677 19.000 -0.003 0.000 0.822 308 A HN 0.214 nan 8.150 nan 0.000 0.444 309 E N -0.482 119.729 120.200 0.019 0.000 2.058 309 E HA -0.137 4.214 4.350 0.000 0.000 0.194 309 E C 2.008 178.519 176.600 -0.148 0.000 0.997 309 E CA 1.324 57.712 56.400 -0.021 0.000 0.801 309 E CB -0.358 29.417 29.700 0.125 0.000 0.746 309 E HN 0.396 nan 8.360 nan 0.000 0.450 310 V N 1.517 121.391 119.914 -0.067 0.000 2.287 310 V HA -0.304 3.816 4.120 0.000 0.000 0.248 310 V C 2.374 178.388 176.094 -0.132 0.000 1.053 310 V CA 1.951 64.204 62.300 -0.078 0.000 1.027 310 V CB -0.784 31.081 31.823 0.070 0.000 0.646 310 V HN 0.345 nan 8.190 nan 0.000 0.447 311 A N -0.088 122.679 122.820 -0.089 0.000 1.908 311 A HA -0.143 4.177 4.320 0.000 0.000 0.218 311 A C 2.353 179.850 177.584 -0.145 0.000 1.181 311 A CA 2.180 54.163 52.037 -0.091 0.000 0.627 311 A CB -0.756 18.211 19.000 -0.054 0.000 0.818 311 A HN 0.608 nan 8.150 nan 0.000 0.445 312 A N -2.174 120.540 122.820 -0.177 0.000 2.066 312 A HA -0.021 4.299 4.320 0.000 0.000 0.218 312 A C 1.894 179.270 177.584 -0.346 0.000 1.157 312 A CA 1.422 53.335 52.037 -0.206 0.000 0.670 312 A CB -0.086 18.817 19.000 -0.162 0.000 0.804 312 A HN 0.448 nan 8.150 nan 0.000 0.453 313 Q N -1.227 118.236 119.800 -0.561 0.000 2.164 313 Q HA 0.060 4.400 4.340 0.000 0.000 0.226 313 Q C 1.714 177.117 176.000 -0.995 0.000 0.813 313 Q CA 0.508 55.702 55.803 -1.015 0.000 0.978 313 Q CB 0.339 27.978 28.738 -1.832 0.000 1.149 313 Q HN 0.938 nan 8.270 nan 0.000 0.489 314 R N 0.395 120.624 120.500 -0.452 0.000 2.092 314 R HA -0.113 4.227 4.340 0.000 0.000 0.231 314 R C 1.963 178.225 176.300 -0.064 0.000 1.119 314 R CA 1.546 57.572 56.100 -0.122 0.000 0.970 314 R CB -0.319 29.967 30.300 -0.024 0.000 0.864 314 R HN 0.104 nan 8.270 nan 0.000 0.440 315 Q N 1.064 120.797 119.800 -0.112 0.000 2.061 315 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 315 Q C 2.174 178.159 176.000 -0.025 0.000 0.984 315 Q CA 2.040 57.815 55.803 -0.047 0.000 0.846 315 Q CB -0.239 28.465 28.738 -0.056 0.000 0.902 315 Q HN 0.497 nan 8.270 nan 0.000 0.421 316 A N -0.085 122.669 122.820 -0.110 0.000 1.930 316 A HA -0.154 4.166 4.320 0.000 0.000 0.217 316 A C 1.636 179.292 177.584 0.120 0.000 1.175 316 A CA 1.178 53.186 52.037 -0.048 0.000 0.627 316 A CB -0.968 17.945 19.000 -0.145 0.000 0.815 316 A HN 0.669 nan 8.150 nan 0.000 0.443 317 W N -0.224 121.099 121.300 0.039 0.000 2.436 317 W HA 0.048 4.708 4.660 0.000 0.000 0.284 317 W C 1.973 178.550 176.519 0.096 0.000 1.225 317 W CA 0.130 57.519 57.345 0.074 0.000 1.271 317 W CB -0.861 28.632 29.460 0.055 0.000 1.114 317 W HN 0.285 nan 8.180 nan 0.000 0.559 318 I N -0.218 120.522 120.570 0.283 0.000 2.353 318 I HA -0.268 3.902 4.170 0.000 0.000 0.248 318 I C 2.688 178.980 176.117 0.292 0.000 1.119 318 I CA 1.545 63.003 61.300 0.264 0.000 1.417 318 I CB -0.697 37.400 38.000 0.163 0.000 1.078 318 I HN -0.152 nan 8.210 nan 0.000 0.421 319 S N 0.804 116.611 115.700 0.178 0.000 2.368 319 S HA -0.234 4.236 4.470 0.000 0.000 0.225 319 S C 1.875 176.529 174.600 0.091 0.000 1.030 319 S CA 1.685 59.950 58.200 0.109 0.000 0.999 319 S CB -0.219 63.024 63.200 0.071 0.000 0.844 319 S HN 0.432 nan 8.310 nan 0.000 0.459 320 E N -0.474 119.814 120.200 0.147 0.000 2.077 320 E HA -0.156 4.194 4.350 0.000 0.000 0.193 320 E C 1.677 178.316 176.600 0.064 0.000 0.989 320 E CA 1.389 57.868 56.400 0.132 0.000 0.800 320 E CB -0.316 29.520 29.700 0.227 0.000 0.746 320 E HN 0.829 nan 8.360 nan 0.000 0.452 321 W N 2.187 123.390 121.300 -0.162 0.000 2.354 321 W HA -0.231 4.429 4.660 0.000 0.000 0.315 321 W C 2.312 178.616 176.519 -0.358 0.000 1.206 321 W CA 1.829 58.861 57.345 -0.522 0.000 1.290 321 W CB -0.397 28.639 29.460 -0.707 0.000 1.152 321 W HN -0.032 nan 8.180 nan 0.000 0.489 322 Q N 0.856 120.335 119.800 -0.536 0.000 2.096 322 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 322 Q C 2.474 178.179 176.000 -0.492 0.000 0.982 322 Q CA 2.235 57.555 55.803 -0.805 0.000 0.850 322 Q CB -0.572 27.963 28.738 -0.339 0.000 0.901 322 Q HN 0.466 nan 8.270 nan 0.000 0.422 323 R N -0.330 120.014 120.500 -0.260 0.000 2.073 323 R HA -0.140 4.200 4.340 0.000 0.000 0.234 323 R C 2.197 178.391 176.300 -0.176 0.000 1.134 323 R CA 1.416 57.417 56.100 -0.165 0.000 0.952 323 R CB -0.349 29.906 30.300 -0.075 0.000 0.850 323 R HN 0.297 nan 8.270 nan 0.000 0.433 324 A N 0.453 123.166 122.820 -0.179 0.000 1.972 324 A HA -0.113 4.207 4.320 0.000 0.000 0.219 324 A C 2.039 179.542 177.584 -0.135 0.000 1.169 324 A CA 1.689 53.664 52.037 -0.102 0.000 0.635 324 A CB -0.376 18.637 19.000 0.022 0.000 0.810 324 A HN 0.385 nan 8.150 nan 0.000 0.446 325 V N -3.441 116.275 119.914 -0.330 0.000 3.647 325 V HA 0.274 4.394 4.120 0.000 0.000 0.279 325 V C 0.471 176.427 176.094 -0.231 0.000 1.314 325 V CA 0.294 62.444 62.300 -0.250 0.000 1.125 325 V CB -0.343 31.270 31.823 -0.349 0.000 0.907 325 V HN 0.220 nan 8.190 nan 0.000 0.434 326 S N 1.841 117.388 115.700 -0.254 0.000 2.578 326 S HA 0.614 5.084 4.470 0.000 0.000 0.283 326 S C 0.105 174.639 174.600 -0.110 0.000 1.195 326 S CA -0.706 57.382 58.200 -0.186 0.000 1.050 326 S CB 1.395 64.470 63.200 -0.209 0.000 1.012 326 S HN 0.433 nan 8.310 nan 0.000 0.511 327 R N 0.000 120.452 120.500 -0.080 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 327 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535