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 3hdy_1_B DATA FIRST_RESID 29 DATA SEQUENCE GFDYLIVGAG FAGSVLAERL ASSGQRVLIV DRRPHIGGNA YDCYDDAGVL DATA SEQUENCE IHPYGPHIFH TNSKDVFEYL SRFTEWRPYQ HRVLASVDGQ LLPIPINLDT DATA SEQUENCE VNRLYGLNLT SFQVEEFFAS VAEKVEQVRT SEDVVVSKVG RDLYNKFFRG DATA SEQUENCE YTRKQWGLDP SELDASVTAR VPTRTNRDNR YFADTYQAMP LHGYTRMFQN DATA SEQUENCE MLSSPNIKVM LNTDYREIAD FIPFQHMIYT GPVDAFFDFC YGKLPYRSLE DATA SEQUENCE FRHETHDTEQ LLPTGTVNYP NDYAYTRVSE FKHITGQRHH QTSVVYEYPR DATA SEQUENCE AEGDPYYPVP RPENAELYKK YEALADAAQD VTFVGRLATY RYYNMDQVVA DATA SEQUENCE QALATFRRLQ G 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 29 G C 0.000 174.730 174.900 -0.283 0.000 0.946 29 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 30 F N 1.968 121.990 119.950 0.120 0.000 2.404 30 F HA 0.416 4.944 4.527 0.000 0.000 0.339 30 F C 1.151 177.031 175.800 0.132 0.000 1.105 30 F CA -0.609 57.473 58.000 0.137 0.000 1.087 30 F CB 1.632 40.731 39.000 0.165 0.000 1.143 30 F HN 0.236 nan 8.300 nan 0.000 0.491 31 D N 1.210 121.783 120.400 0.289 0.000 2.144 31 D HA -0.172 4.468 4.640 0.000 0.000 0.199 31 D C -0.338 175.959 176.300 -0.005 0.000 0.984 31 D CA 1.934 56.016 54.000 0.137 0.000 0.834 31 D CB -0.017 40.918 40.800 0.224 0.000 0.955 31 D HN 0.362 nan 8.370 nan 0.000 0.465 32 Y N -0.962 119.497 120.300 0.266 0.000 2.457 32 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 32 Y C -0.683 175.261 175.900 0.073 0.000 0.994 32 Y CA -1.195 57.019 58.100 0.190 0.000 1.031 32 Y CB 2.025 40.560 38.460 0.124 0.000 1.246 32 Y HN -0.276 nan 8.280 nan 0.000 0.449 33 L N 5.178 126.442 121.223 0.069 0.000 2.298 33 L HA 0.643 4.983 4.340 0.000 0.000 0.284 33 L C -1.323 175.442 176.870 -0.174 0.000 1.013 33 L CA -0.607 54.097 54.840 -0.227 0.000 0.824 33 L CB 0.496 42.108 42.059 -0.744 0.000 1.221 33 L HN 0.501 nan 8.230 nan 0.000 0.418 34 I N 5.995 126.474 120.570 -0.151 0.000 2.362 34 I HA 0.367 4.537 4.170 0.000 0.000 0.289 34 I C -0.635 175.364 176.117 -0.196 0.000 0.994 34 I CA -0.952 60.259 61.300 -0.148 0.000 1.158 34 I CB 1.791 39.724 38.000 -0.112 0.000 1.315 34 I HN 0.232 nan 8.210 nan 0.000 0.451 35 V N 5.323 125.092 119.914 -0.242 0.000 2.333 35 V HA 0.766 4.886 4.120 0.000 0.000 0.274 35 V C 0.507 176.426 176.094 -0.291 0.000 1.028 35 V CA -0.443 61.703 62.300 -0.257 0.000 0.851 35 V CB 0.514 32.132 31.823 -0.343 0.000 1.000 35 V HN 1.080 nan 8.190 nan 0.000 0.456 36 G N 4.015 112.678 108.800 -0.228 0.000 3.233 36 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 36 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 36 G C -0.109 174.668 174.900 -0.205 0.000 1.153 36 G CA -0.263 44.696 45.100 -0.234 0.000 0.853 36 G HN 1.440 nan 8.290 nan 0.000 0.582 37 A N 1.685 124.370 122.820 -0.224 0.000 2.610 37 A HA 0.757 5.077 4.320 0.000 0.000 0.286 37 A C 1.509 178.897 177.584 -0.326 0.000 1.306 37 A CA 1.210 53.107 52.037 -0.235 0.000 0.942 37 A CB -0.208 18.644 19.000 -0.246 0.000 1.112 37 A HN 2.122 nan 8.150 nan 0.000 0.527 38 G N -1.318 107.336 108.800 -0.243 0.000 2.516 38 G HA2 0.362 4.323 3.960 0.000 0.000 0.276 38 G HA3 0.362 4.323 3.960 0.000 0.000 0.276 38 G C 0.601 175.518 174.900 0.028 0.000 1.390 38 G CA -0.426 44.547 45.100 -0.211 0.000 1.050 38 G HN 0.178 nan 8.290 nan 0.000 0.519 39 F N 0.693 120.784 119.950 0.235 0.000 2.095 39 F HA -0.131 4.396 4.527 0.000 0.000 0.298 39 F C 3.079 178.962 175.800 0.139 0.000 1.104 39 F CA 1.963 60.139 58.000 0.294 0.000 1.232 39 F CB -0.291 38.849 39.000 0.234 0.000 0.987 39 F HN 0.358 nan 8.300 nan 0.000 0.475 40 A N 0.275 123.252 122.820 0.262 0.000 1.859 40 A HA -0.161 4.160 4.320 0.000 0.000 0.217 40 A C 2.537 180.151 177.584 0.050 0.000 1.198 40 A CA 2.107 54.223 52.037 0.132 0.000 0.629 40 A CB -1.666 17.384 19.000 0.082 0.000 0.830 40 A HN 0.420 nan 8.150 nan 0.000 0.446 41 G N -1.351 107.446 108.800 -0.006 0.000 2.402 41 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 41 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 41 G C 1.847 176.719 174.900 -0.046 0.000 1.162 41 G CA 1.319 46.382 45.100 -0.062 0.000 0.777 41 G HN 0.491 nan 8.290 nan 0.000 0.539 42 S N -0.203 115.499 115.700 0.003 0.000 2.371 42 S HA -0.061 4.409 4.470 0.000 0.000 0.224 42 S C 2.522 177.099 174.600 -0.037 0.000 1.029 42 S CA 0.905 59.107 58.200 0.003 0.000 0.978 42 S CB -0.211 63.076 63.200 0.144 0.000 0.833 42 S HN 0.156 nan 8.310 nan 0.000 0.466 43 V N 2.128 122.058 119.914 0.027 0.000 2.287 43 V HA -0.196 3.924 4.120 0.000 0.000 0.248 43 V C 2.177 178.220 176.094 -0.085 0.000 1.053 43 V CA 1.671 63.991 62.300 0.034 0.000 1.027 43 V CB -0.624 31.252 31.823 0.088 0.000 0.646 43 V HN 0.399 nan 8.190 nan 0.000 0.447 44 L N -0.297 120.869 121.223 -0.095 0.000 2.093 44 L HA -0.137 4.203 4.340 0.000 0.000 0.208 44 L C 2.654 179.401 176.870 -0.205 0.000 1.085 44 L CA 1.448 56.191 54.840 -0.162 0.000 0.755 44 L CB -0.713 41.284 42.059 -0.104 0.000 0.904 44 L HN 0.351 nan 8.230 nan 0.000 0.435 45 A N -0.453 122.278 122.820 -0.148 0.000 1.883 45 A HA -0.258 4.062 4.320 0.000 0.000 0.217 45 A C 2.351 179.850 177.584 -0.141 0.000 1.186 45 A CA 1.935 53.892 52.037 -0.134 0.000 0.624 45 A CB -0.515 18.423 19.000 -0.102 0.000 0.822 45 A HN 0.420 nan 8.150 nan 0.000 0.444 46 E N -0.194 119.915 120.200 -0.151 0.000 2.072 46 E HA -0.189 4.161 4.350 0.000 0.000 0.191 46 E C 2.201 178.703 176.600 -0.163 0.000 0.985 46 E CA 0.777 57.098 56.400 -0.131 0.000 0.801 46 E CB -0.234 29.364 29.700 -0.169 0.000 0.750 46 E HN 0.393 nan 8.360 nan 0.000 0.452 47 R N 0.249 120.547 120.500 -0.337 0.000 2.070 47 R HA -0.119 4.221 4.340 0.000 0.000 0.232 47 R C 2.553 178.485 176.300 -0.612 0.000 1.138 47 R CA 0.812 56.444 56.100 -0.780 0.000 0.936 47 R CB -1.108 28.198 30.300 -1.658 0.000 0.839 47 R HN 0.206 nan 8.270 nan 0.000 0.429 48 L N 0.690 121.670 121.223 -0.405 0.000 2.042 48 L HA -0.117 4.223 4.340 0.000 0.000 0.210 48 L C 2.541 179.407 176.870 -0.007 0.000 1.076 48 L CA 2.068 56.850 54.840 -0.098 0.000 0.749 48 L CB -1.259 40.658 42.059 -0.238 0.000 0.893 48 L HN 0.186 nan 8.230 nan 0.000 0.432 49 A N -0.737 122.059 122.820 -0.041 0.000 1.933 49 A HA -0.192 4.128 4.320 0.000 0.000 0.218 49 A C 2.456 180.058 177.584 0.030 0.000 1.175 49 A CA 1.792 53.840 52.037 0.018 0.000 0.628 49 A CB -0.857 18.146 19.000 0.005 0.000 0.814 49 A HN 0.535 nan 8.150 nan 0.000 0.444 50 S N 0.040 115.742 115.700 0.004 0.000 2.515 50 S HA -0.039 4.431 4.470 0.000 0.000 0.231 50 S C 1.294 175.938 174.600 0.073 0.000 0.987 50 S CA 1.163 59.384 58.200 0.034 0.000 0.936 50 S CB -0.547 62.669 63.200 0.027 0.000 0.766 50 S HN 0.935 nan 8.310 nan 0.000 0.528 51 S N -0.570 115.190 115.700 0.101 0.000 2.526 51 S HA 0.603 5.073 4.470 0.000 0.000 0.245 51 S C 1.208 175.883 174.600 0.125 0.000 1.103 51 S CA 0.073 58.360 58.200 0.144 0.000 1.095 51 S CB -0.276 63.071 63.200 0.246 0.000 0.826 51 S HN 1.308 nan 8.310 nan 0.000 0.468 52 G N 0.947 109.807 108.800 0.100 0.000 2.205 52 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 52 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 52 G C -0.009 174.960 174.900 0.115 0.000 0.980 52 G CA 0.071 45.228 45.100 0.094 0.000 0.632 52 G HN 0.597 nan 8.290 nan 0.000 0.533 53 Q N 0.639 120.526 119.800 0.144 0.000 2.332 53 Q HA 0.339 4.680 4.340 0.000 0.000 0.263 53 Q C 0.552 176.666 176.000 0.191 0.000 0.979 53 Q CA 0.031 55.954 55.803 0.200 0.000 0.885 53 Q CB 0.728 29.630 28.738 0.273 0.000 1.218 53 Q HN 0.484 nan 8.270 nan 0.000 0.405 54 R N 1.367 122.000 120.500 0.222 0.000 2.216 54 R HA 0.400 4.740 4.340 0.000 0.000 0.332 54 R C -0.583 175.948 176.300 0.384 0.000 1.056 54 R CA -0.368 55.887 56.100 0.258 0.000 0.901 54 R CB 0.708 31.128 30.300 0.198 0.000 1.039 54 R HN 0.280 nan 8.270 nan 0.000 0.456 55 V N 4.994 125.092 119.914 0.306 0.000 2.555 55 V HA 0.310 4.430 4.120 0.000 0.000 0.302 55 V C -0.611 175.487 176.094 0.006 0.000 1.038 55 V CA -0.958 61.460 62.300 0.196 0.000 0.887 55 V CB 1.910 33.781 31.823 0.080 0.000 0.991 55 V HN 0.485 nan 8.190 nan 0.000 0.434 56 L N 6.461 127.526 121.223 -0.264 0.000 2.298 56 L HA 0.673 5.013 4.340 0.000 0.000 0.284 56 L C -0.734 175.958 176.870 -0.297 0.000 1.013 56 L CA 0.022 54.529 54.840 -0.554 0.000 0.824 56 L CB 1.118 42.443 42.059 -1.225 0.000 1.221 56 L HN 0.678 nan 8.230 nan 0.000 0.418 57 I N 5.757 126.198 120.570 -0.216 0.000 2.389 57 I HA 0.587 4.757 4.170 0.000 0.000 0.288 57 I C -1.397 174.624 176.117 -0.161 0.000 0.999 57 I CA -0.599 60.600 61.300 -0.169 0.000 1.129 57 I CB 1.701 39.621 38.000 -0.133 0.000 1.288 57 I HN 0.518 nan 8.210 nan 0.000 0.444 58 V N 7.439 127.260 119.914 -0.155 0.000 2.715 58 V HA 0.633 4.754 4.120 0.000 0.000 0.310 58 V C -1.346 174.671 176.094 -0.129 0.000 1.054 58 V CA -0.193 62.031 62.300 -0.127 0.000 0.928 58 V CB 1.988 33.754 31.823 -0.096 0.000 1.007 58 V HN 0.813 nan 8.190 nan 0.000 0.437 59 D N 3.762 124.083 120.400 -0.133 0.000 2.934 59 D HA 0.326 4.966 4.640 0.000 0.000 0.230 59 D C 0.734 176.947 176.300 -0.144 0.000 1.204 59 D CA -0.536 53.369 54.000 -0.159 0.000 0.873 59 D CB 2.394 43.059 40.800 -0.226 0.000 1.645 59 D HN 0.728 nan 8.370 nan 0.000 0.502 60 R N 2.235 122.660 120.500 -0.126 0.000 2.237 60 R HA 0.072 4.412 4.340 0.000 0.000 0.219 60 R C 0.390 176.600 176.300 -0.150 0.000 1.080 60 R CA 0.314 56.352 56.100 -0.104 0.000 0.995 60 R CB 0.185 30.446 30.300 -0.065 0.000 0.875 60 R HN 0.147 nan 8.270 nan 0.000 0.462 61 R N 1.249 121.602 120.500 -0.244 0.000 2.560 61 R HA 0.160 4.500 4.340 0.000 0.000 0.270 61 R C -1.978 174.105 176.300 -0.362 0.000 1.074 61 R CA -2.017 53.866 56.100 -0.362 0.000 1.140 61 R CB 0.489 30.398 30.300 -0.651 0.000 1.073 61 R HN 0.002 nan 8.270 nan 0.000 0.527 62 P HA 0.034 nan 4.420 nan 0.000 0.255 62 P C -1.268 175.923 177.300 -0.181 0.000 1.357 62 P CA 0.468 63.457 63.100 -0.185 0.000 0.839 62 P CB -0.038 31.609 31.700 -0.087 0.000 1.356 63 H N -1.952 116.955 119.070 -0.271 0.000 3.037 63 H HA 0.517 5.073 4.556 0.000 0.000 0.355 63 H C -0.191 174.936 175.328 -0.336 0.000 1.263 63 H CA -1.519 54.310 56.048 -0.365 0.000 1.129 63 H CB 0.134 29.409 29.762 -0.812 0.000 1.861 63 H HN -0.173 nan 8.280 nan 0.000 0.546 64 I N -1.298 119.238 120.570 -0.057 0.000 3.244 64 I HA 0.685 4.855 4.170 0.000 0.000 0.314 64 I C 1.244 177.216 176.117 -0.241 0.000 1.043 64 I CA -0.269 60.927 61.300 -0.174 0.000 1.099 64 I CB 0.717 38.623 38.000 -0.158 0.000 1.449 64 I HN 1.100 nan 8.210 nan 0.000 0.625 65 G N 0.384 108.693 108.800 -0.817 0.000 2.217 65 G HA2 -0.047 3.913 3.960 0.000 0.000 0.246 65 G HA3 -0.047 3.913 3.960 0.000 0.000 0.246 65 G C 0.970 175.380 174.900 -0.817 0.000 0.990 65 G CA 0.265 44.447 45.100 -1.530 0.000 0.627 65 G HN 2.138 nan 8.290 nan 0.000 0.522 66 G N 0.705 109.259 108.800 -0.410 0.000 2.596 66 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 66 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 66 G C 0.845 175.607 174.900 -0.230 0.000 1.240 66 G CA 1.038 45.975 45.100 -0.272 0.000 0.985 66 G HN 1.191 nan 8.290 nan 0.000 0.555 67 N N 0.980 119.545 118.700 -0.226 0.000 2.289 67 N HA 0.119 4.859 4.740 0.000 0.000 0.184 67 N C 2.273 177.547 175.510 -0.394 0.000 1.016 67 N CA 1.918 54.816 53.050 -0.253 0.000 0.872 67 N CB -0.471 38.060 38.487 0.073 0.000 0.973 67 N HN 0.980 nan 8.380 nan 0.000 0.433 68 A N -0.599 122.011 122.820 -0.350 0.000 2.238 68 A HA -0.014 4.307 4.320 0.000 0.000 0.208 68 A C 0.360 177.714 177.584 -0.384 0.000 1.177 68 A CA -0.342 51.341 52.037 -0.590 0.000 0.804 68 A CB -0.736 18.112 19.000 -0.253 0.000 0.823 68 A HN 0.375 nan 8.150 nan 0.000 0.482 69 Y N 2.450 122.558 120.300 -0.321 0.000 2.620 69 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 69 Y C -0.134 175.638 175.900 -0.214 0.000 1.186 69 Y CA -0.484 57.460 58.100 -0.259 0.000 1.467 69 Y CB 0.349 38.580 38.460 -0.382 0.000 1.262 69 Y HN 0.492 nan 8.280 nan 0.000 0.550 70 D N 4.573 124.455 120.400 -0.863 0.000 2.493 70 D HA 0.622 5.262 4.640 0.000 0.000 0.239 70 D C -1.000 174.696 176.300 -1.006 0.000 1.049 70 D CA -0.509 53.065 54.000 -0.709 0.000 1.008 70 D CB 1.245 41.953 40.800 -0.153 0.000 1.398 70 D HN 0.808 nan 8.370 nan 0.000 0.513 71 C N -2.633 116.242 119.300 -0.707 0.000 3.231 71 C HA 0.634 5.094 4.460 0.000 0.000 0.343 71 C C -1.620 173.070 174.990 -0.501 0.000 1.349 71 C CA -1.189 57.505 59.018 -0.539 0.000 1.209 71 C CB -0.237 27.265 27.740 -0.397 0.000 1.475 71 C HN 0.609 nan 8.230 nan 0.000 0.460 72 Y N 2.300 122.483 120.300 -0.195 0.000 2.313 72 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 72 Y C 1.055 176.866 175.900 -0.148 0.000 1.071 72 Y CA 0.671 58.678 58.100 -0.156 0.000 1.169 72 Y CB 0.818 39.224 38.460 -0.089 0.000 1.192 72 Y HN 0.854 nan 8.280 nan 0.000 0.487 73 D N 0.109 120.489 120.400 -0.034 0.000 2.398 73 D HA -0.014 4.626 4.640 0.000 0.000 0.264 73 D C 0.371 176.672 176.300 0.000 0.000 1.263 73 D CA -0.228 53.735 54.000 -0.062 0.000 1.037 73 D CB 0.483 41.218 40.800 -0.109 0.000 1.101 73 D HN 0.416 nan 8.370 nan 0.000 0.551 74 D N -0.949 119.444 120.400 -0.012 0.000 2.218 74 D HA -0.069 4.571 4.640 0.000 0.000 0.204 74 D C 1.675 177.993 176.300 0.029 0.000 0.976 74 D CA 1.517 55.521 54.000 0.008 0.000 0.853 74 D CB -0.326 40.474 40.800 0.000 0.000 0.939 74 D HN 0.528 nan 8.370 nan 0.000 0.481 75 A N -0.323 122.510 122.820 0.022 0.000 2.169 75 A HA 0.371 4.691 4.320 0.000 0.000 0.212 75 A C 1.768 179.444 177.584 0.154 0.000 1.153 75 A CA 1.130 53.200 52.037 0.055 0.000 0.756 75 A CB -0.053 18.930 19.000 -0.028 0.000 0.813 75 A HN 0.242 nan 8.150 nan 0.000 0.471 76 G N -1.496 107.379 108.800 0.125 0.000 2.132 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.234 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.234 76 G C 0.030 175.100 174.900 0.283 0.000 0.989 76 G CA 0.071 45.296 45.100 0.208 0.000 0.676 76 G HN 0.809 nan 8.290 nan 0.000 0.522 77 V N 1.150 121.091 119.914 0.046 0.000 2.439 77 V HA 0.612 4.732 4.120 0.000 0.000 0.282 77 V C 0.767 176.798 176.094 -0.105 0.000 1.039 77 V CA -0.857 61.395 62.300 -0.080 0.000 0.913 77 V CB 1.671 33.330 31.823 -0.273 0.000 0.983 77 V HN 0.446 nan 8.190 nan 0.000 0.460 78 L N 7.647 128.730 121.223 -0.233 0.000 2.361 78 L HA 0.513 4.853 4.340 0.000 0.000 0.278 78 L C -0.242 176.270 176.870 -0.597 0.000 1.113 78 L CA 0.675 55.132 54.840 -0.639 0.000 0.849 78 L CB -0.052 41.632 42.059 -0.625 0.000 1.155 78 L HN 0.679 nan 8.230 nan 0.000 0.452 79 I N 1.088 121.183 120.570 -0.791 0.000 3.145 79 I HA 0.539 4.709 4.170 0.000 0.000 0.313 79 I C -1.211 174.233 176.117 -1.123 0.000 1.122 79 I CA -0.897 59.546 61.300 -1.428 0.000 0.987 79 I CB 2.254 39.539 38.000 -1.193 0.000 1.236 79 I HN 0.629 nan 8.210 nan 0.000 0.453 80 H N 2.467 120.742 119.070 -1.326 0.000 2.638 80 H HA 0.331 4.888 4.556 0.000 0.000 0.303 80 H C -2.184 172.960 175.328 -0.307 0.000 1.034 80 H CA -1.926 53.839 56.048 -0.472 0.000 1.225 80 H CB 1.176 30.946 29.762 0.013 0.000 1.394 80 H HN 0.427 nan 8.280 nan 0.000 0.477 81 P HA -0.206 nan 4.420 nan 0.000 0.218 81 P C -0.094 176.810 177.300 -0.660 0.000 1.146 81 P CA 1.454 64.243 63.100 -0.519 0.000 0.813 81 P CB 0.090 31.361 31.700 -0.715 0.000 0.778 82 Y N -1.183 118.882 120.300 -0.391 0.000 2.756 82 Y HA 0.506 5.056 4.550 0.000 0.000 0.300 82 Y C 1.378 176.826 175.900 -0.753 0.000 1.113 82 Y CA -0.105 57.488 58.100 -0.845 0.000 1.291 82 Y CB 0.026 38.296 38.460 -0.318 0.000 1.175 82 Y HN -0.065 nan 8.280 nan 0.000 0.534 83 G N 0.780 109.361 108.800 -0.365 0.000 2.661 83 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 83 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 83 G C -3.251 171.980 174.900 0.553 0.000 1.298 83 G CA -1.588 43.636 45.100 0.207 0.000 0.855 83 G HN -0.050 nan 8.290 nan 0.000 0.560 84 P HA 0.388 nan 4.420 nan 0.000 0.276 84 P C -0.675 176.901 177.300 0.459 0.000 1.264 84 P CA 0.120 63.529 63.100 0.515 0.000 0.769 84 P CB 0.363 32.171 31.700 0.180 0.000 0.840 85 H N 3.177 122.518 119.070 0.451 0.000 2.673 85 H HA 0.410 4.966 4.556 0.000 0.000 0.293 85 H C -0.235 175.339 175.328 0.411 0.000 1.065 85 H CA -0.367 55.817 56.048 0.226 0.000 1.236 85 H CB -0.118 29.571 29.762 -0.122 0.000 1.389 85 H HN 0.248 nan 8.280 nan 0.000 0.481 86 I N 3.618 124.434 120.570 0.410 0.000 2.312 86 I HA 0.118 4.288 4.170 0.000 0.000 0.290 86 I C -0.189 176.203 176.117 0.458 0.000 1.008 86 I CA -0.502 61.088 61.300 0.483 0.000 1.226 86 I CB 0.309 38.516 38.000 0.344 0.000 1.371 86 I HN 0.387 nan 8.210 nan 0.000 0.468 87 F N 7.533 127.740 119.950 0.429 0.000 2.412 87 F HA 0.553 5.080 4.527 0.000 0.000 0.348 87 F C 0.086 175.986 175.800 0.167 0.000 1.102 87 F CA 0.181 58.355 58.000 0.290 0.000 1.196 87 F CB 0.304 39.589 39.000 0.476 0.000 1.144 87 F HN 0.696 nan 8.300 nan 0.000 0.541 88 H N 1.167 119.595 119.070 -1.070 0.000 3.112 88 H HA 0.544 5.100 4.556 0.000 0.000 0.347 88 H C -1.468 173.324 175.328 -0.894 0.000 1.188 88 H CA -0.990 54.563 56.048 -0.825 0.000 1.240 88 H CB 1.541 30.836 29.762 -0.778 0.000 1.920 88 H HN 0.638 nan 8.280 nan 0.000 0.535 89 T N 1.118 115.372 114.554 -0.499 0.000 2.885 89 T HA 0.263 4.613 4.350 0.000 0.000 0.322 89 T C -0.484 174.206 174.700 -0.017 0.000 1.387 89 T CA -0.774 61.131 62.100 -0.325 0.000 1.041 89 T CB 1.376 70.083 68.868 -0.269 0.000 1.287 89 T HN 0.740 nan 8.240 nan 0.000 0.491 90 N N 1.213 119.910 118.700 -0.005 0.000 2.299 90 N HA 0.107 4.847 4.740 0.000 0.000 0.187 90 N C 0.286 175.897 175.510 0.168 0.000 1.099 90 N CA 0.118 53.211 53.050 0.071 0.000 0.867 90 N CB 0.692 39.179 38.487 0.000 0.000 0.974 90 N HN 0.498 nan 8.380 nan 0.000 0.477 91 S N 1.051 116.811 115.700 0.100 0.000 2.400 91 S HA 0.119 4.589 4.470 0.000 0.000 0.295 91 S C 1.266 175.864 174.600 -0.004 0.000 1.113 91 S CA -0.544 57.695 58.200 0.065 0.000 1.064 91 S CB 0.910 64.118 63.200 0.013 0.000 0.990 91 S HN 0.165 nan 8.310 nan 0.000 0.502 92 K N 3.737 124.147 120.400 0.017 0.000 2.209 92 K HA -0.163 4.157 4.320 0.000 0.000 0.204 92 K C 1.072 177.630 176.600 -0.070 0.000 1.048 92 K CA 1.864 58.037 56.287 -0.189 0.000 0.940 92 K CB -0.157 32.370 32.500 0.045 0.000 0.729 92 K HN 0.660 nan 8.250 nan 0.000 0.451 93 D N -0.113 120.291 120.400 0.006 0.000 2.097 93 D HA -0.121 4.520 4.640 0.000 0.000 0.197 93 D C 1.807 178.155 176.300 0.080 0.000 0.984 93 D CA 1.064 55.088 54.000 0.040 0.000 0.826 93 D CB 0.161 40.981 40.800 0.034 0.000 0.973 93 D HN 0.010 nan 8.370 nan 0.000 0.460 94 V N 0.242 120.208 119.914 0.087 0.000 2.295 94 V HA -0.199 3.921 4.120 0.000 0.000 0.246 94 V C 2.117 178.363 176.094 0.253 0.000 1.049 94 V CA 1.519 63.926 62.300 0.179 0.000 1.024 94 V CB -0.646 31.272 31.823 0.160 0.000 0.648 94 V HN 0.236 nan 8.190 nan 0.000 0.447 95 F N 1.035 120.972 119.950 -0.022 0.000 2.095 95 F HA -0.216 4.311 4.527 0.000 0.000 0.298 95 F C 2.516 178.313 175.800 -0.006 0.000 1.104 95 F CA 2.154 60.099 58.000 -0.091 0.000 1.232 95 F CB -0.067 38.608 39.000 -0.542 0.000 0.987 95 F HN 0.193 nan 8.300 nan 0.000 0.475 96 E N -0.852 119.320 120.200 -0.046 0.000 2.077 96 E HA -0.298 4.053 4.350 0.000 0.000 0.193 96 E C 1.975 178.532 176.600 -0.073 0.000 0.989 96 E CA 1.597 57.944 56.400 -0.088 0.000 0.800 96 E CB -0.627 29.071 29.700 -0.003 0.000 0.746 96 E HN 0.620 nan 8.360 nan 0.000 0.452 97 Y N 1.508 121.771 120.300 -0.061 0.000 2.097 97 Y HA -0.261 4.290 4.550 0.000 0.000 0.282 97 Y C 1.992 177.876 175.900 -0.026 0.000 1.152 97 Y CA 1.303 59.387 58.100 -0.025 0.000 1.136 97 Y CB -0.259 38.246 38.460 0.075 0.000 0.975 97 Y HN -0.030 nan 8.280 nan 0.000 0.498 98 L N -0.136 121.055 121.223 -0.052 0.000 2.131 98 L HA -0.173 4.167 4.340 0.000 0.000 0.210 98 L C 2.519 179.248 176.870 -0.236 0.000 1.092 98 L CA 1.824 56.622 54.840 -0.070 0.000 0.759 98 L CB -1.605 40.530 42.059 0.126 0.000 0.903 98 L HN 0.197 nan 8.230 nan 0.000 0.435 99 S N -0.602 114.959 115.700 -0.232 0.000 2.465 99 S HA -0.181 4.289 4.470 0.000 0.000 0.241 99 S C 1.923 176.281 174.600 -0.404 0.000 1.000 99 S CA 0.869 58.929 58.200 -0.233 0.000 0.964 99 S CB -0.262 62.805 63.200 -0.221 0.000 0.763 99 S HN 0.448 nan 8.310 nan 0.000 0.512 100 R N -0.314 119.788 120.500 -0.662 0.000 2.236 100 R HA 0.075 4.415 4.340 0.000 0.000 0.208 100 R C 0.620 176.325 176.300 -0.992 0.000 1.036 100 R CA 0.890 56.444 56.100 -0.910 0.000 1.001 100 R CB -0.109 29.421 30.300 -1.285 0.000 0.896 100 R HN 0.469 nan 8.270 nan 0.000 0.464 101 F N -1.493 118.237 119.950 -0.367 0.000 2.746 101 F HA 0.302 4.830 4.527 0.000 0.000 0.320 101 F C 0.405 175.982 175.800 -0.372 0.000 1.097 101 F CA -0.410 57.382 58.000 -0.347 0.000 1.195 101 F CB 1.251 40.018 39.000 -0.389 0.000 1.056 101 F HN -0.249 nan 8.300 nan 0.000 0.562 102 T N -0.224 114.123 114.554 -0.346 0.000 2.893 102 T HA 0.278 4.628 4.350 0.000 0.000 0.337 102 T C -0.998 173.331 174.700 -0.619 0.000 1.587 102 T CA -0.557 61.262 62.100 -0.467 0.000 1.066 102 T CB 1.448 69.931 68.868 -0.641 0.000 1.414 102 T HN 0.071 nan 8.240 nan 0.000 0.488 103 E N 1.074 121.002 120.200 -0.453 0.000 2.359 103 E HA 0.545 4.896 4.350 0.000 0.000 0.255 103 E C -1.023 175.238 176.600 -0.565 0.000 1.191 103 E CA -0.524 55.655 56.400 -0.369 0.000 0.952 103 E CB 0.902 30.534 29.700 -0.112 0.000 1.152 103 E HN 0.511 nan 8.360 nan 0.000 0.496 104 W N 0.256 121.546 121.300 -0.018 0.000 2.883 104 W HA 0.361 5.021 4.660 0.000 0.000 0.335 104 W C -0.466 176.080 176.519 0.045 0.000 1.083 104 W CA -0.817 56.551 57.345 0.039 0.000 1.233 104 W CB 1.271 30.837 29.460 0.177 0.000 1.412 104 W HN 0.215 nan 8.180 nan 0.000 0.490 105 R N 3.996 124.678 120.500 0.304 0.000 2.215 105 R HA 0.414 4.754 4.340 0.000 0.000 0.336 105 R C -2.421 174.069 176.300 0.316 0.000 0.996 105 R CA -1.641 54.594 56.100 0.226 0.000 0.847 105 R CB 0.766 31.134 30.300 0.113 0.000 1.127 105 R HN 0.076 nan 8.270 nan 0.000 0.465 106 P HA -0.093 nan 4.420 nan 0.000 0.265 106 P C -1.684 175.818 177.300 0.337 0.000 1.187 106 P CA 0.486 63.737 63.100 0.251 0.000 0.766 106 P CB 0.173 31.973 31.700 0.167 0.000 0.820 107 Y N 1.225 121.623 120.300 0.165 0.000 2.282 107 Y HA 0.208 4.758 4.550 0.000 0.000 0.317 107 Y C -1.474 174.543 175.900 0.195 0.000 1.236 107 Y CA -0.460 57.749 58.100 0.181 0.000 1.134 107 Y CB 1.171 39.768 38.460 0.227 0.000 1.267 107 Y HN 0.303 nan 8.280 nan 0.000 0.410 108 Q N 5.314 124.892 119.800 -0.370 0.000 2.431 108 Q HA 0.212 4.552 4.340 0.000 0.000 0.249 108 Q C -0.982 174.665 176.000 -0.588 0.000 1.025 108 Q CA -0.863 54.738 55.803 -0.338 0.000 0.835 108 Q CB 1.008 29.666 28.738 -0.133 0.000 1.207 108 Q HN 0.706 nan 8.270 nan 0.000 0.490 109 H N 2.468 121.144 119.070 -0.656 0.000 2.972 109 H HA 0.111 4.668 4.556 0.000 0.000 0.343 109 H C -0.631 174.549 175.328 -0.247 0.000 1.054 109 H CA 0.887 56.663 56.048 -0.454 0.000 1.412 109 H CB 0.499 30.235 29.762 -0.043 0.000 1.385 109 H HN 0.411 nan 8.280 nan 0.000 0.600 110 R N 3.398 123.536 120.500 -0.604 0.000 2.574 110 R HA 0.445 4.785 4.340 0.000 0.000 0.288 110 R C -1.529 174.487 176.300 -0.474 0.000 1.004 110 R CA -0.976 54.891 56.100 -0.389 0.000 0.895 110 R CB 2.068 32.228 30.300 -0.233 0.000 1.191 110 R HN 0.331 nan 8.270 nan 0.000 0.444 111 V N 4.369 124.110 119.914 -0.289 0.000 2.555 111 V HA 0.482 4.602 4.120 0.000 0.000 0.302 111 V C -0.534 175.470 176.094 -0.150 0.000 1.038 111 V CA -0.960 61.186 62.300 -0.258 0.000 0.887 111 V CB 1.965 33.623 31.823 -0.275 0.000 0.991 111 V HN 0.468 nan 8.190 nan 0.000 0.434 112 L N 3.214 124.340 121.223 -0.162 0.000 2.334 112 L HA 0.832 5.172 4.340 0.000 0.000 0.273 112 L C 0.257 177.048 176.870 -0.132 0.000 1.013 112 L CA -0.357 54.410 54.840 -0.121 0.000 0.816 112 L CB 1.655 43.637 42.059 -0.128 0.000 1.278 112 L HN 0.819 nan 8.230 nan 0.000 0.431 113 A N 1.463 124.240 122.820 -0.071 0.000 2.330 113 A HA 0.534 4.854 4.320 0.000 0.000 0.327 113 A C -0.046 177.448 177.584 -0.149 0.000 1.155 113 A CA -0.417 51.564 52.037 -0.093 0.000 0.803 113 A CB 1.173 20.214 19.000 0.069 0.000 1.208 113 A HN 0.624 nan 8.150 nan 0.000 0.477 114 S N 1.945 117.483 115.700 -0.269 0.000 2.416 114 S HA 0.479 4.949 4.470 0.000 0.000 0.302 114 S C -0.559 173.940 174.600 -0.169 0.000 1.120 114 S CA -0.215 57.863 58.200 -0.204 0.000 1.067 114 S CB -0.787 62.278 63.200 -0.225 0.000 1.057 114 S HN 0.684 nan 8.310 nan 0.000 0.518 115 V N 4.762 124.563 119.914 -0.188 0.000 2.760 115 V HA 0.368 4.488 4.120 0.000 0.000 0.309 115 V C -0.319 175.672 176.094 -0.172 0.000 1.077 115 V CA -0.898 61.242 62.300 -0.266 0.000 0.910 115 V CB 1.834 33.328 31.823 -0.550 0.000 1.008 115 V HN 0.828 nan 8.190 nan 0.000 0.424 116 D N 3.433 123.745 120.400 -0.146 0.000 2.737 116 D HA -0.176 4.465 4.640 0.000 0.000 0.233 116 D C 1.310 177.572 176.300 -0.064 0.000 1.155 116 D CA 2.066 56.007 54.000 -0.098 0.000 0.667 116 D CB -1.065 39.671 40.800 -0.105 0.000 1.060 116 D HN 1.564 nan 8.370 nan 0.000 0.427 117 G N -0.858 107.913 108.800 -0.049 0.000 2.168 117 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 117 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 117 G C 0.172 175.061 174.900 -0.019 0.000 0.997 117 G CA 0.822 45.911 45.100 -0.018 0.000 0.708 117 G HN 0.559 nan 8.290 nan 0.000 0.520 118 Q N -1.259 118.517 119.800 -0.041 0.000 2.416 118 Q HA 0.749 5.089 4.340 0.000 0.000 0.279 118 Q C -0.249 175.723 176.000 -0.046 0.000 1.101 118 Q CA -1.046 54.734 55.803 -0.037 0.000 0.830 118 Q CB 1.889 30.602 28.738 -0.041 0.000 1.402 118 Q HN 0.221 nan 8.270 nan 0.000 0.445 119 L N 2.449 123.649 121.223 -0.039 0.000 2.297 119 L HA 0.348 4.688 4.340 0.000 0.000 0.277 119 L C -1.226 175.625 176.870 -0.031 0.000 1.040 119 L CA -0.575 54.233 54.840 -0.053 0.000 0.867 119 L CB 0.397 42.421 42.059 -0.059 0.000 1.244 119 L HN 0.256 nan 8.230 nan 0.000 0.433 120 L N 5.291 126.516 121.223 0.002 0.000 2.331 120 L HA 0.617 4.957 4.340 0.000 0.000 0.275 120 L C -2.119 174.767 176.870 0.025 0.000 1.022 120 L CA -2.334 52.533 54.840 0.044 0.000 0.812 120 L CB 1.101 43.254 42.059 0.157 0.000 1.257 120 L HN 0.200 nan 8.230 nan 0.000 0.435 121 P HA 0.273 nan 4.420 nan 0.000 0.268 121 P C -1.031 176.219 177.300 -0.084 0.000 1.205 121 P CA 0.060 63.127 63.100 -0.055 0.000 0.771 121 P CB 0.653 32.313 31.700 -0.066 0.000 0.858 122 I N 3.075 123.598 120.570 -0.078 0.000 2.649 122 I HA 0.431 4.601 4.170 0.000 0.000 0.289 122 I C -2.856 173.224 176.117 -0.062 0.000 1.222 122 I CA -3.078 58.152 61.300 -0.116 0.000 1.046 122 I CB 2.084 40.043 38.000 -0.069 0.000 1.272 122 I HN 0.159 nan 8.210 nan 0.000 0.425 123 P HA 0.092 nan 4.420 nan 0.000 0.264 123 P C -0.365 176.815 177.300 -0.200 0.000 1.179 123 P CA 0.346 63.315 63.100 -0.219 0.000 0.763 123 P CB 0.262 31.817 31.700 -0.242 0.000 0.806 124 I N 2.677 123.105 120.570 -0.238 0.000 2.752 124 I HA -0.082 4.088 4.170 0.000 0.000 0.289 124 I C 1.205 177.272 176.117 -0.083 0.000 1.197 124 I CA 0.782 61.932 61.300 -0.250 0.000 1.432 124 I CB -0.210 37.642 38.000 -0.247 0.000 1.359 124 I HN 0.549 nan 8.210 nan 0.000 0.571 125 N N 5.607 124.284 118.700 -0.038 0.000 3.343 125 N HA 0.294 5.034 4.740 0.000 0.000 0.330 125 N C 0.337 175.878 175.510 0.051 0.000 1.560 125 N CA -0.892 52.172 53.050 0.024 0.000 0.752 125 N CB 0.541 39.008 38.487 -0.033 0.000 1.863 125 N HN 0.427 nan 8.380 nan 0.000 0.636 126 L N -0.110 121.120 121.223 0.012 0.000 1.989 126 L HA -0.160 4.180 4.340 0.000 0.000 0.211 126 L C 0.777 177.621 176.870 -0.043 0.000 1.071 126 L CA 2.155 56.975 54.840 -0.034 0.000 0.749 126 L CB -0.540 41.482 42.059 -0.062 0.000 0.890 126 L HN 0.535 nan 8.230 nan 0.000 0.431 127 D N -0.791 119.585 120.400 -0.041 0.000 2.158 127 D HA -0.186 4.454 4.640 0.000 0.000 0.197 127 D C 1.976 178.257 176.300 -0.032 0.000 0.995 127 D CA 1.866 55.842 54.000 -0.040 0.000 0.846 127 D CB -0.278 40.498 40.800 -0.040 0.000 0.941 127 D HN 0.395 nan 8.370 nan 0.000 0.456 128 T N 0.841 115.379 114.554 -0.027 0.000 2.684 128 T HA -0.101 4.250 4.350 0.000 0.000 0.267 128 T C 2.303 177.007 174.700 0.006 0.000 1.036 128 T CA 0.808 62.897 62.100 -0.018 0.000 1.148 128 T CB -0.316 68.505 68.868 -0.079 0.000 0.863 128 T HN 0.001 nan 8.240 nan 0.000 0.436 129 V N 2.204 122.133 119.914 0.025 0.000 2.379 129 V HA -0.119 4.001 4.120 0.000 0.000 0.245 129 V C 2.442 178.540 176.094 0.006 0.000 1.044 129 V CA 1.377 63.714 62.300 0.061 0.000 1.036 129 V CB -0.560 31.251 31.823 -0.019 0.000 0.664 129 V HN 0.413 nan 8.190 nan 0.000 0.453 130 N N 0.319 118.988 118.700 -0.051 0.000 2.188 130 N HA -0.111 4.629 4.740 0.000 0.000 0.184 130 N C 1.988 177.477 175.510 -0.034 0.000 1.018 130 N CA 1.303 54.319 53.050 -0.056 0.000 0.858 130 N CB -0.278 38.169 38.487 -0.065 0.000 0.989 130 N HN 0.473 nan 8.380 nan 0.000 0.426 131 R N 0.053 120.529 120.500 -0.039 0.000 2.073 131 R HA 0.019 4.360 4.340 0.000 0.000 0.229 131 R C 2.058 178.318 176.300 -0.066 0.000 1.120 131 R CA 0.463 56.539 56.100 -0.040 0.000 0.967 131 R CB -0.420 29.860 30.300 -0.032 0.000 0.862 131 R HN 0.109 nan 8.270 nan 0.000 0.436 132 L N -0.151 121.000 121.223 -0.120 0.000 2.017 132 L HA -0.168 4.172 4.340 0.000 0.000 0.208 132 L C 1.364 178.050 176.870 -0.307 0.000 1.073 132 L CA 1.835 56.516 54.840 -0.265 0.000 0.745 132 L CB -0.234 41.561 42.059 -0.439 0.000 0.894 132 L HN 0.104 nan 8.230 nan 0.000 0.432 133 Y N -0.168 120.131 120.300 -0.003 0.000 2.457 133 Y HA 0.433 4.983 4.550 0.000 0.000 0.263 133 Y C 1.630 177.508 175.900 -0.038 0.000 1.164 133 Y CA -0.011 58.078 58.100 -0.018 0.000 1.274 133 Y CB -0.328 38.103 38.460 -0.048 0.000 1.097 133 Y HN 0.232 nan 8.280 nan 0.000 0.523 134 G N 1.216 110.051 108.800 0.058 0.000 2.298 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 134 G C -0.328 174.577 174.900 0.009 0.000 1.075 134 G CA 0.080 45.194 45.100 0.023 0.000 0.960 134 G HN 0.278 nan 8.290 nan 0.000 0.502 135 L N -0.787 120.429 121.223 -0.012 0.000 2.331 135 L HA 0.583 4.923 4.340 0.000 0.000 0.268 135 L C 0.768 177.600 176.870 -0.064 0.000 1.015 135 L CA -1.150 53.654 54.840 -0.060 0.000 0.807 135 L CB 1.176 43.150 42.059 -0.142 0.000 1.293 135 L HN 0.128 nan 8.230 nan 0.000 0.451 136 N N 1.805 120.462 118.700 -0.071 0.000 2.644 136 N HA 0.310 5.050 4.740 0.000 0.000 0.313 136 N C -0.988 174.484 175.510 -0.063 0.000 1.863 136 N CA -0.131 52.886 53.050 -0.056 0.000 0.918 136 N CB 0.927 39.393 38.487 -0.035 0.000 1.320 136 N HN 0.361 nan 8.380 nan 0.000 0.490 137 L N 1.062 122.226 121.223 -0.099 0.000 2.417 137 L HA 0.257 4.597 4.340 0.000 0.000 0.268 137 L C 1.493 178.326 176.870 -0.061 0.000 1.158 137 L CA -0.177 54.606 54.840 -0.095 0.000 0.819 137 L CB 0.638 42.592 42.059 -0.174 0.000 1.112 137 L HN 0.184 nan 8.230 nan 0.000 0.458 138 T N -1.790 112.756 114.554 -0.013 0.000 2.847 138 T HA 0.144 4.494 4.350 0.000 0.000 0.279 138 T C 1.159 175.824 174.700 -0.057 0.000 0.984 138 T CA -0.604 61.502 62.100 0.009 0.000 0.988 138 T CB 1.457 70.415 68.868 0.150 0.000 1.040 138 T HN 0.511 nan 8.240 nan 0.000 0.528 139 S N 0.063 115.656 115.700 -0.178 0.000 2.387 139 S HA -0.071 4.399 4.470 0.000 0.000 0.230 139 S C 1.499 175.935 174.600 -0.274 0.000 1.035 139 S CA 1.448 59.466 58.200 -0.303 0.000 1.014 139 S CB -0.806 62.087 63.200 -0.513 0.000 0.836 139 S HN 0.652 nan 8.310 nan 0.000 0.466 140 F N 1.500 121.444 119.950 -0.011 0.000 2.146 140 F HA -0.066 4.462 4.527 0.000 0.000 0.298 140 F C 2.646 178.443 175.800 -0.006 0.000 1.096 140 F CA 0.879 58.876 58.000 -0.004 0.000 1.275 140 F CB -0.694 38.302 39.000 -0.007 0.000 1.008 140 F HN 0.199 nan 8.300 nan 0.000 0.480 141 Q N -0.281 119.612 119.800 0.156 0.000 2.123 141 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 141 Q C 2.456 178.467 176.000 0.019 0.000 0.966 141 Q CA 1.236 57.084 55.803 0.075 0.000 0.845 141 Q CB -0.556 28.205 28.738 0.038 0.000 0.907 141 Q HN 0.326 nan 8.270 nan 0.000 0.439 142 V N 1.243 121.121 119.914 -0.059 0.000 2.594 142 V HA -0.280 3.840 4.120 0.000 0.000 0.253 142 V C 2.037 178.047 176.094 -0.140 0.000 1.069 142 V CA 1.997 64.183 62.300 -0.190 0.000 1.082 142 V CB -0.203 31.450 31.823 -0.284 0.000 0.680 142 V HN 0.394 nan 8.190 nan 0.000 0.469 143 E N -0.390 119.827 120.200 0.029 0.000 2.106 143 E HA -0.238 4.112 4.350 0.000 0.000 0.192 143 E C 2.092 178.770 176.600 0.129 0.000 0.984 143 E CA 1.615 58.099 56.400 0.141 0.000 0.806 143 E CB -0.053 29.717 29.700 0.116 0.000 0.750 143 E HN 0.789 nan 8.360 nan 0.000 0.458 144 E N -0.281 119.974 120.200 0.091 0.000 2.112 144 E HA -0.141 4.209 4.350 0.000 0.000 0.190 144 E C 1.856 178.500 176.600 0.073 0.000 0.979 144 E CA 0.612 57.059 56.400 0.077 0.000 0.814 144 E CB -0.210 29.532 29.700 0.070 0.000 0.762 144 E HN 0.267 nan 8.360 nan 0.000 0.460 145 F N 1.272 121.166 119.950 -0.093 0.000 2.095 145 F HA -0.227 4.300 4.527 0.000 0.000 0.298 145 F C 1.827 177.596 175.800 -0.051 0.000 1.104 145 F CA 1.306 59.224 58.000 -0.137 0.000 1.232 145 F CB -0.193 38.645 39.000 -0.270 0.000 0.987 145 F HN -0.116 nan 8.300 nan 0.000 0.475 146 F N 0.781 120.703 119.950 -0.047 0.000 2.161 146 F HA -0.115 4.412 4.527 0.000 0.000 0.300 146 F C 2.619 178.314 175.800 -0.174 0.000 1.089 146 F CA 1.030 58.945 58.000 -0.141 0.000 1.282 146 F CB -1.623 37.377 39.000 0.001 0.000 1.010 146 F HN 0.099 nan 8.300 nan 0.000 0.485 147 A N -0.724 122.143 122.820 0.078 0.000 2.014 147 A HA -0.103 4.217 4.320 0.000 0.000 0.218 147 A C 2.251 179.803 177.584 -0.053 0.000 1.163 147 A CA 1.448 53.492 52.037 0.012 0.000 0.652 147 A CB -0.959 18.056 19.000 0.026 0.000 0.808 147 A HN 0.356 nan 8.150 nan 0.000 0.449 148 S N -0.441 115.193 115.700 -0.109 0.000 2.561 148 S HA 0.037 4.507 4.470 0.000 0.000 0.225 148 S C 1.278 175.768 174.600 -0.183 0.000 0.977 148 S CA 1.128 59.249 58.200 -0.133 0.000 0.926 148 S CB -0.327 62.795 63.200 -0.130 0.000 0.769 148 S HN 0.987 nan 8.310 nan 0.000 0.533 149 V N -2.876 116.905 119.914 -0.222 0.000 3.539 149 V HA 0.637 4.757 4.120 0.000 0.000 0.262 149 V C 0.921 176.956 176.094 -0.098 0.000 1.381 149 V CA -0.117 62.069 62.300 -0.190 0.000 1.060 149 V CB -0.782 30.857 31.823 -0.307 0.000 0.842 149 V HN 0.502 nan 8.190 nan 0.000 0.445 150 A N 1.566 124.338 122.820 -0.079 0.000 2.524 150 A HA 0.304 4.624 4.320 0.000 0.000 0.250 150 A C 0.307 177.851 177.584 -0.066 0.000 1.078 150 A CA 0.150 52.147 52.037 -0.067 0.000 0.761 150 A CB -0.417 18.546 19.000 -0.062 0.000 1.012 150 A HN 0.670 nan 8.150 nan 0.000 0.500 151 E N 2.054 122.211 120.200 -0.071 0.000 2.313 151 E HA 0.166 4.516 4.350 0.000 0.000 0.276 151 E C -0.330 176.227 176.600 -0.071 0.000 1.031 151 E CA -0.651 55.709 56.400 -0.067 0.000 0.857 151 E CB 0.815 30.473 29.700 -0.071 0.000 1.040 151 E HN 0.369 nan 8.360 nan 0.000 0.408 152 K N 2.167 122.532 120.400 -0.058 0.000 2.339 152 K HA 0.232 4.552 4.320 0.000 0.000 0.286 152 K C -0.800 175.765 176.600 -0.059 0.000 1.050 152 K CA -0.294 55.959 56.287 -0.055 0.000 0.956 152 K CB 1.122 33.597 32.500 -0.043 0.000 0.990 152 K HN 0.251 nan 8.250 nan 0.000 0.475 153 V N 3.318 123.194 119.914 -0.064 0.000 2.448 153 V HA 0.083 4.203 4.120 0.000 0.000 0.295 153 V C 1.456 177.519 176.094 -0.052 0.000 1.025 153 V CA -0.628 61.634 62.300 -0.064 0.000 0.859 153 V CB 1.584 33.358 31.823 -0.081 0.000 0.988 153 V HN 0.725 nan 8.190 nan 0.000 0.431 154 E N 3.121 123.295 120.200 -0.044 0.000 2.033 154 E HA -0.192 4.158 4.350 0.000 0.000 0.199 154 E C 0.894 177.471 176.600 -0.038 0.000 1.011 154 E CA 1.765 58.143 56.400 -0.037 0.000 0.815 154 E CB 0.178 29.859 29.700 -0.031 0.000 0.755 154 E HN 0.733 nan 8.360 nan 0.000 0.451 155 Q N -0.524 119.251 119.800 -0.041 0.000 2.269 155 Q HA 0.337 4.677 4.340 0.000 0.000 0.263 155 Q C -1.722 174.248 176.000 -0.050 0.000 0.983 155 Q CA -0.592 55.187 55.803 -0.041 0.000 0.777 155 Q CB 1.912 30.631 28.738 -0.033 0.000 1.273 155 Q HN 0.008 nan 8.270 nan 0.000 0.440 156 V N 5.184 125.064 119.914 -0.057 0.000 2.485 156 V HA 0.081 4.201 4.120 0.000 0.000 0.287 156 V C 0.747 176.805 176.094 -0.060 0.000 1.022 156 V CA 0.936 63.194 62.300 -0.069 0.000 1.067 156 V CB 0.649 32.425 31.823 -0.079 0.000 0.967 156 V HN 0.858 nan 8.190 nan 0.000 0.479 157 R N 1.970 122.433 120.500 -0.063 0.000 2.716 157 R HA 0.143 4.484 4.340 0.000 0.000 0.186 157 R C 0.739 177.005 176.300 -0.057 0.000 0.830 157 R CA 0.421 56.490 56.100 -0.051 0.000 1.059 157 R CB 0.417 30.692 30.300 -0.042 0.000 1.531 157 R HN 0.732 nan 8.270 nan 0.000 0.633 158 T N -1.988 112.525 114.554 -0.068 0.000 2.936 158 T HA 0.280 4.630 4.350 0.000 0.000 0.282 158 T C 0.983 175.631 174.700 -0.087 0.000 1.003 158 T CA -0.598 61.461 62.100 -0.070 0.000 1.005 158 T CB 1.947 70.780 68.868 -0.059 0.000 1.097 158 T HN -0.148 nan 8.240 nan 0.000 0.532 159 S N -0.360 115.295 115.700 -0.075 0.000 2.442 159 S HA -0.079 4.392 4.470 0.000 0.000 0.236 159 S C 1.762 176.312 174.600 -0.083 0.000 1.007 159 S CA 1.091 59.249 58.200 -0.069 0.000 0.965 159 S CB -0.449 62.730 63.200 -0.035 0.000 0.773 159 S HN 0.865 nan 8.310 nan 0.000 0.504 160 E N 1.018 121.160 120.200 -0.096 0.000 2.112 160 E HA -0.153 4.197 4.350 0.000 0.000 0.190 160 E C 1.061 177.446 176.600 -0.358 0.000 0.979 160 E CA 0.985 57.227 56.400 -0.264 0.000 0.814 160 E CB 0.005 29.589 29.700 -0.192 0.000 0.762 160 E HN 0.332 nan 8.360 nan 0.000 0.460 161 D N 0.732 120.999 120.400 -0.222 0.000 2.092 161 D HA -0.179 4.461 4.640 0.000 0.000 0.193 161 D C 2.201 178.372 176.300 -0.215 0.000 0.994 161 D CA 2.053 55.935 54.000 -0.198 0.000 0.828 161 D CB -0.462 40.258 40.800 -0.133 0.000 0.963 161 D HN 0.234 nan 8.370 nan 0.000 0.450 162 V N 0.432 120.225 119.914 -0.200 0.000 2.250 162 V HA -0.264 3.856 4.120 0.000 0.000 0.250 162 V C 2.644 178.574 176.094 -0.273 0.000 1.060 162 V CA 1.735 63.909 62.300 -0.210 0.000 1.030 162 V CB -1.346 30.359 31.823 -0.197 0.000 0.643 162 V HN 0.019 nan 8.190 nan 0.000 0.445 163 V N -0.278 119.428 119.914 -0.345 0.000 2.255 163 V HA -0.147 3.973 4.120 0.000 0.000 0.243 163 V C 2.592 178.510 176.094 -0.294 0.000 1.038 163 V CA 1.771 63.838 62.300 -0.389 0.000 1.008 163 V CB -0.574 30.995 31.823 -0.423 0.000 0.645 163 V HN 0.382 nan 8.190 nan 0.000 0.449 164 V N 1.555 121.240 119.914 -0.381 0.000 2.380 164 V HA -0.258 3.862 4.120 0.000 0.000 0.251 164 V C 2.630 178.611 176.094 -0.189 0.000 1.063 164 V CA 2.491 64.612 62.300 -0.299 0.000 1.055 164 V CB -0.825 30.761 31.823 -0.396 0.000 0.657 164 V HN 0.777 nan 8.190 nan 0.000 0.455 165 S N -1.485 114.099 115.700 -0.194 0.000 2.607 165 S HA -0.009 4.461 4.470 0.000 0.000 0.224 165 S C 1.587 176.101 174.600 -0.143 0.000 0.969 165 S CA 0.685 58.797 58.200 -0.147 0.000 0.927 165 S CB -0.061 63.058 63.200 -0.136 0.000 0.772 165 S HN 0.674 nan 8.310 nan 0.000 0.533 166 K N 0.511 120.801 120.400 -0.182 0.000 2.325 166 K HA 0.222 4.542 4.320 0.000 0.000 0.203 166 K C 1.496 177.936 176.600 -0.266 0.000 1.128 166 K CA 0.966 57.119 56.287 -0.223 0.000 0.931 166 K CB 0.474 32.805 32.500 -0.282 0.000 1.125 166 K HN 0.344 nan 8.250 nan 0.000 0.487 167 V N -2.338 117.435 119.914 -0.235 0.000 3.477 167 V HA 0.462 4.582 4.120 0.000 0.000 0.297 167 V C 0.529 176.656 176.094 0.055 0.000 1.433 167 V CA 0.143 62.358 62.300 -0.141 0.000 1.052 167 V CB -0.125 31.588 31.823 -0.184 0.000 0.895 167 V HN 0.413 nan 8.190 nan 0.000 0.438 168 G N 1.612 110.410 108.800 -0.002 0.000 2.627 168 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 168 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 168 G C 0.173 175.134 174.900 0.102 0.000 1.331 168 G CA 0.487 45.602 45.100 0.024 0.000 0.891 168 G HN 0.634 nan 8.290 nan 0.000 0.539 169 R N -0.438 120.137 120.500 0.126 0.000 2.105 169 R HA 0.168 4.508 4.340 0.000 0.000 0.214 169 R C 2.127 178.597 176.300 0.282 0.000 1.091 169 R CA 1.823 58.051 56.100 0.212 0.000 1.007 169 R CB -0.726 29.660 30.300 0.143 0.000 0.912 169 R HN 0.578 nan 8.270 nan 0.000 0.450 170 D N 0.105 120.647 120.400 0.236 0.000 2.092 170 D HA -0.158 4.483 4.640 0.000 0.000 0.193 170 D C 1.790 178.287 176.300 0.328 0.000 0.994 170 D CA 1.726 55.883 54.000 0.262 0.000 0.828 170 D CB -0.087 40.888 40.800 0.292 0.000 0.963 170 D HN 0.274 nan 8.370 nan 0.000 0.450 171 L N -0.537 120.938 121.223 0.420 0.000 2.046 171 L HA -0.181 4.159 4.340 0.000 0.000 0.208 171 L C 2.443 179.650 176.870 0.561 0.000 1.077 171 L CA 1.281 56.442 54.840 0.536 0.000 0.747 171 L CB -0.779 41.587 42.059 0.512 0.000 0.896 171 L HN 0.204 nan 8.230 nan 0.000 0.432 172 Y N 1.512 122.016 120.300 0.340 0.000 2.165 172 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 172 Y C 2.447 178.538 175.900 0.317 0.000 1.155 172 Y CA 1.776 60.081 58.100 0.342 0.000 1.164 172 Y CB -0.393 38.163 38.460 0.160 0.000 0.978 172 Y HN 0.205 nan 8.280 nan 0.000 0.513 173 N N 0.527 119.248 118.700 0.034 0.000 2.142 173 N HA -0.142 4.599 4.740 0.000 0.000 0.186 173 N C 1.661 177.120 175.510 -0.085 0.000 1.023 173 N CA 1.787 54.765 53.050 -0.121 0.000 0.852 173 N CB -0.275 38.222 38.487 0.017 0.000 0.998 173 N HN 0.492 nan 8.380 nan 0.000 0.424 174 K N -0.727 119.662 120.400 -0.019 0.000 2.155 174 K HA 0.005 4.325 4.320 0.000 0.000 0.203 174 K C 1.298 177.654 176.600 -0.407 0.000 1.052 174 K CA 0.902 57.051 56.287 -0.230 0.000 0.948 174 K CB -0.031 32.279 32.500 -0.318 0.000 0.728 174 K HN 0.177 nan 8.250 nan 0.000 0.448 175 F N -1.585 118.324 119.950 -0.069 0.000 2.553 175 F HA 0.165 4.692 4.527 0.000 0.000 0.282 175 F C 1.548 177.110 175.800 -0.397 0.000 1.089 175 F CA 0.213 58.055 58.000 -0.265 0.000 1.411 175 F CB 0.269 39.041 39.000 -0.380 0.000 1.125 175 F HN -0.155 nan 8.300 nan 0.000 0.610 176 F N -0.772 119.241 119.950 0.104 0.000 2.557 176 F HA 0.248 4.775 4.527 0.000 0.000 0.278 176 F C 2.310 178.079 175.800 -0.052 0.000 1.051 176 F CA 0.055 58.095 58.000 0.067 0.000 1.357 176 F CB -0.467 38.637 39.000 0.173 0.000 1.104 176 F HN -0.365 nan 8.300 nan 0.000 0.654 177 R N 0.882 121.241 120.500 -0.235 0.000 2.082 177 R HA -0.114 4.226 4.340 0.000 0.000 0.234 177 R C 2.409 178.698 176.300 -0.019 0.000 1.136 177 R CA 1.972 57.905 56.100 -0.279 0.000 0.935 177 R CB -1.085 28.906 30.300 -0.516 0.000 0.842 177 R HN 0.350 nan 8.270 nan 0.000 0.430 178 G N -0.367 108.418 108.800 -0.026 0.000 2.459 178 G HA2 -0.360 3.601 3.960 0.000 0.000 0.217 178 G HA3 -0.360 3.601 3.960 0.000 0.000 0.217 178 G C 1.360 176.309 174.900 0.082 0.000 1.183 178 G CA 1.046 46.154 45.100 0.013 0.000 0.776 178 G HN 0.518 nan 8.290 nan 0.000 0.552 179 Y N 1.601 121.907 120.300 0.010 0.000 2.097 179 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 179 Y C 3.271 179.246 175.900 0.125 0.000 1.152 179 Y CA 2.452 60.581 58.100 0.050 0.000 1.136 179 Y CB -0.338 38.143 38.460 0.035 0.000 0.975 179 Y HN 0.224 nan 8.280 nan 0.000 0.498 180 T N 0.527 115.360 114.554 0.465 0.000 2.684 180 T HA -0.203 4.148 4.350 0.000 0.000 0.267 180 T C 1.855 176.775 174.700 0.365 0.000 1.036 180 T CA 1.769 64.176 62.100 0.511 0.000 1.148 180 T CB -0.274 68.850 68.868 0.427 0.000 0.863 180 T HN 0.327 nan 8.240 nan 0.000 0.436 181 R N 0.890 121.518 120.500 0.214 0.000 2.082 181 R HA -0.125 4.215 4.340 0.000 0.000 0.234 181 R C 2.599 178.958 176.300 0.097 0.000 1.136 181 R CA 1.830 58.017 56.100 0.145 0.000 0.935 181 R CB -0.298 30.054 30.300 0.086 0.000 0.842 181 R HN 0.370 nan 8.270 nan 0.000 0.430 182 K N 0.780 121.194 120.400 0.023 0.000 2.032 182 K HA -0.293 4.027 4.320 0.000 0.000 0.209 182 K C 2.259 178.802 176.600 -0.094 0.000 1.048 182 K CA 2.051 58.306 56.287 -0.053 0.000 0.927 182 K CB -0.047 32.377 32.500 -0.127 0.000 0.712 182 K HN 0.003 nan 8.250 nan 0.000 0.441 183 Q N -0.396 119.318 119.800 -0.144 0.000 2.079 183 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 183 Q C 1.258 177.049 176.000 -0.349 0.000 0.974 183 Q CA 2.071 57.685 55.803 -0.314 0.000 0.840 183 Q CB -0.257 28.251 28.738 -0.384 0.000 0.898 183 Q HN 0.521 nan 8.270 nan 0.000 0.430 184 W N -1.429 119.852 121.300 -0.032 0.000 2.907 184 W HA 0.428 5.088 4.660 0.000 0.000 0.271 184 W C 1.224 177.748 176.519 0.009 0.000 1.253 184 W CA 0.357 57.692 57.345 -0.017 0.000 1.501 184 W CB 0.424 29.893 29.460 0.016 0.000 1.047 184 W HN 0.322 nan 8.180 nan 0.000 0.610 185 G N 0.093 109.020 108.800 0.212 0.000 2.159 185 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 185 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 185 G C -0.403 174.585 174.900 0.147 0.000 0.977 185 G CA 0.040 45.225 45.100 0.141 0.000 0.652 185 G HN 0.036 nan 8.290 nan 0.000 0.531 186 L N 0.088 121.426 121.223 0.193 0.000 2.301 186 L HA 0.732 5.072 4.340 0.000 0.000 0.264 186 L C 0.099 177.046 176.870 0.128 0.000 1.016 186 L CA -1.424 53.496 54.840 0.134 0.000 0.821 186 L CB 1.510 43.633 42.059 0.106 0.000 1.346 186 L HN 0.211 nan 8.230 nan 0.000 0.429 187 D N 0.836 121.293 120.400 0.095 0.000 2.304 187 D HA 0.286 4.926 4.640 0.000 0.000 0.247 187 D C -1.724 174.634 176.300 0.096 0.000 1.089 187 D CA -1.276 52.788 54.000 0.107 0.000 0.910 187 D CB 1.578 42.434 40.800 0.094 0.000 1.199 187 D HN 0.247 nan 8.370 nan 0.000 0.426 188 P HA -0.176 nan 4.420 nan 0.000 0.218 188 P C 1.050 178.378 177.300 0.048 0.000 1.146 188 P CA 1.193 64.365 63.100 0.121 0.000 0.813 188 P CB -0.018 31.851 31.700 0.282 0.000 0.778 189 S N -0.713 115.023 115.700 0.059 0.000 2.423 189 S HA -0.134 4.336 4.470 0.000 0.000 0.231 189 S C 1.602 176.201 174.600 -0.002 0.000 1.014 189 S CA 0.981 59.190 58.200 0.015 0.000 0.965 189 S CB -0.956 62.260 63.200 0.026 0.000 0.785 189 S HN 0.257 nan 8.310 nan 0.000 0.495 190 E N 0.317 120.519 120.200 0.004 0.000 2.465 190 E HA 0.348 4.698 4.350 0.000 0.000 0.191 190 E C -0.343 176.229 176.600 -0.046 0.000 1.053 190 E CA -0.105 56.290 56.400 -0.008 0.000 0.869 190 E CB 0.177 29.886 29.700 0.014 0.000 0.977 190 E HN 0.516 nan 8.360 nan 0.000 0.483 191 L N 0.533 121.709 121.223 -0.078 0.000 2.341 191 L HA 0.302 4.642 4.340 0.000 0.000 0.267 191 L C -0.227 176.574 176.870 -0.115 0.000 1.009 191 L CA -1.188 53.561 54.840 -0.152 0.000 0.819 191 L CB 1.860 43.750 42.059 -0.281 0.000 1.323 191 L HN -0.109 nan 8.230 nan 0.000 0.425 192 D N 0.897 121.228 120.400 -0.116 0.000 2.423 192 D HA 0.128 4.768 4.640 0.000 0.000 0.238 192 D C 0.910 177.163 176.300 -0.077 0.000 1.142 192 D CA 0.542 54.497 54.000 -0.075 0.000 0.884 192 D CB 1.700 42.470 40.800 -0.051 0.000 1.199 192 D HN 0.591 nan 8.370 nan 0.000 0.438 193 A N 2.612 125.395 122.820 -0.063 0.000 2.024 193 A HA -0.174 4.147 4.320 0.000 0.000 0.220 193 A C 2.130 179.679 177.584 -0.057 0.000 1.164 193 A CA 1.937 53.932 52.037 -0.069 0.000 0.643 193 A CB -0.921 18.035 19.000 -0.072 0.000 0.806 193 A HN 0.646 nan 8.150 nan 0.000 0.451 194 S N -0.537 115.142 115.700 -0.036 0.000 2.442 194 S HA -0.102 4.368 4.470 0.000 0.000 0.236 194 S C 1.670 176.270 174.600 0.000 0.000 1.007 194 S CA 1.292 59.483 58.200 -0.014 0.000 0.965 194 S CB -0.770 62.438 63.200 0.012 0.000 0.773 194 S HN 0.247 nan 8.310 nan 0.000 0.504 195 V N 2.939 122.855 119.914 0.002 0.000 2.221 195 V HA -0.149 3.971 4.120 0.000 0.000 0.240 195 V C 3.175 179.324 176.094 0.091 0.000 1.041 195 V CA 2.281 64.621 62.300 0.066 0.000 0.991 195 V CB -1.563 30.213 31.823 -0.078 0.000 0.634 195 V HN 0.840 nan 8.190 nan 0.000 0.450 196 T N -1.112 113.474 114.554 0.054 0.000 3.007 196 T HA 0.001 4.351 4.350 0.000 0.000 0.270 196 T C 1.717 176.389 174.700 -0.047 0.000 1.107 196 T CA 1.107 63.244 62.100 0.062 0.000 1.118 196 T CB -0.348 68.517 68.868 -0.006 0.000 0.889 196 T HN 0.447 nan 8.240 nan 0.000 0.506 197 A N 1.895 124.674 122.820 -0.067 0.000 2.070 197 A HA 0.017 4.337 4.320 0.000 0.000 0.220 197 A C 2.504 180.048 177.584 -0.067 0.000 1.159 197 A CA 0.902 52.885 52.037 -0.091 0.000 0.656 197 A CB -0.649 18.305 19.000 -0.077 0.000 0.800 197 A HN 0.538 nan 8.150 nan 0.000 0.453 198 R N -0.794 119.684 120.500 -0.036 0.000 2.159 198 R HA -0.056 4.284 4.340 0.000 0.000 0.237 198 R C -0.214 176.046 176.300 -0.068 0.000 1.131 198 R CA 1.055 57.129 56.100 -0.043 0.000 0.982 198 R CB -0.232 30.041 30.300 -0.045 0.000 0.868 198 R HN 0.322 nan 8.270 nan 0.000 0.453 199 V N 3.963 123.851 119.914 -0.044 0.000 2.277 199 V HA 0.194 4.314 4.120 0.000 0.000 0.269 199 V C -1.926 174.117 176.094 -0.086 0.000 1.036 199 V CA -1.896 60.344 62.300 -0.099 0.000 0.821 199 V CB 0.957 32.806 31.823 0.044 0.000 1.052 199 V HN 0.078 nan 8.190 nan 0.000 0.462 200 P HA 0.172 nan 4.420 nan 0.000 0.270 200 P C -0.117 177.101 177.300 -0.136 0.000 1.223 200 P CA 0.122 63.136 63.100 -0.143 0.000 0.785 200 P CB 0.661 32.274 31.700 -0.145 0.000 0.923 201 T N -0.270 114.187 114.554 -0.161 0.000 2.855 201 T HA 0.662 5.012 4.350 0.000 0.000 0.281 201 T C 0.037 174.648 174.700 -0.149 0.000 1.007 201 T CA -0.919 61.071 62.100 -0.184 0.000 1.009 201 T CB 1.701 70.377 68.868 -0.320 0.000 0.983 201 T HN 0.338 nan 8.240 nan 0.000 0.455 202 R N 0.458 120.914 120.500 -0.074 0.000 2.919 202 R HA 0.683 5.023 4.340 0.000 0.000 0.260 202 R C 0.955 177.336 176.300 0.135 0.000 1.067 202 R CA -0.752 55.342 56.100 -0.009 0.000 1.003 202 R CB 1.548 31.825 30.300 -0.038 0.000 1.192 202 R HN 0.887 nan 8.270 nan 0.000 0.488 203 T N -3.447 111.162 114.554 0.091 0.000 3.003 203 T HA 0.047 4.398 4.350 0.000 0.000 0.261 203 T C 0.584 175.269 174.700 -0.025 0.000 1.003 203 T CA -0.327 61.832 62.100 0.099 0.000 0.917 203 T CB -0.186 68.728 68.868 0.077 0.000 1.084 203 T HN 0.563 nan 8.240 nan 0.000 0.522 204 N N 2.234 120.906 118.700 -0.046 0.000 2.452 204 N HA 0.249 4.990 4.740 0.000 0.000 0.296 204 N C 0.397 175.868 175.510 -0.065 0.000 1.304 204 N CA -0.824 52.177 53.050 -0.082 0.000 0.956 204 N CB 0.277 38.713 38.487 -0.084 0.000 1.106 204 N HN 0.175 nan 8.380 nan 0.000 0.555 205 R N -1.851 118.608 120.500 -0.069 0.000 2.613 205 R HA 0.221 4.561 4.340 0.000 0.000 0.361 205 R C -0.789 175.474 176.300 -0.062 0.000 1.072 205 R CA -0.513 55.551 56.100 -0.061 0.000 1.089 205 R CB -0.108 30.156 30.300 -0.059 0.000 1.343 205 R HN 0.530 nan 8.270 nan 0.000 0.571 206 D N 2.269 122.628 120.400 -0.067 0.000 2.401 206 D HA -0.036 4.604 4.640 0.000 0.000 0.254 206 D C 0.420 176.671 176.300 -0.081 0.000 1.192 206 D CA 0.239 54.196 54.000 -0.073 0.000 0.885 206 D CB 0.783 41.536 40.800 -0.078 0.000 1.147 206 D HN 0.216 nan 8.370 nan 0.000 0.478 207 N N 2.530 121.182 118.700 -0.081 0.000 2.204 207 N HA 0.023 4.763 4.740 0.000 0.000 0.219 207 N C -0.230 175.221 175.510 -0.099 0.000 1.151 207 N CA -0.364 52.634 53.050 -0.087 0.000 0.867 207 N CB 0.100 38.541 38.487 -0.076 0.000 1.043 207 N HN 0.150 nan 8.380 nan 0.000 0.516 208 R N -0.207 120.231 120.500 -0.103 0.000 2.543 208 R HA 0.115 4.455 4.340 0.000 0.000 0.277 208 R C 0.323 176.533 176.300 -0.150 0.000 1.074 208 R CA -0.482 55.551 56.100 -0.113 0.000 1.076 208 R CB 0.486 30.733 30.300 -0.090 0.000 0.993 208 R HN 0.029 nan 8.270 nan 0.000 0.459 209 Y N 1.447 121.514 120.300 -0.388 0.000 2.314 209 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 209 Y C -0.110 175.333 175.900 -0.761 0.000 1.129 209 Y CA 1.198 58.918 58.100 -0.634 0.000 1.201 209 Y CB 0.378 38.308 38.460 -0.883 0.000 0.999 209 Y HN 0.380 nan 8.280 nan 0.000 0.541 210 F N -1.860 118.032 119.950 -0.097 0.000 2.508 210 F HA 0.538 5.065 4.527 0.000 0.000 0.325 210 F C 0.726 176.430 175.800 -0.160 0.000 1.090 210 F CA -0.601 57.267 58.000 -0.219 0.000 0.945 210 F CB 1.540 40.307 39.000 -0.389 0.000 1.156 210 F HN -0.219 nan 8.300 nan 0.000 0.463 211 A N 0.624 123.465 122.820 0.036 0.000 2.308 211 A HA 0.184 4.504 4.320 0.000 0.000 0.217 211 A C 0.030 177.596 177.584 -0.031 0.000 1.216 211 A CA -0.247 51.776 52.037 -0.023 0.000 0.864 211 A CB -0.639 18.331 19.000 -0.051 0.000 0.902 211 A HN 0.729 nan 8.150 nan 0.000 0.499 212 D N 0.098 120.503 120.400 0.008 0.000 2.474 212 D HA 0.068 4.709 4.640 0.000 0.000 0.232 212 D C 1.309 177.522 176.300 -0.145 0.000 1.177 212 D CA 0.983 54.960 54.000 -0.038 0.000 0.876 212 D CB 0.552 41.360 40.800 0.013 0.000 1.208 212 D HN 0.157 nan 8.370 nan 0.000 0.464 213 T N 0.485 114.890 114.554 -0.249 0.000 2.777 213 T HA -0.140 4.210 4.350 0.000 0.000 0.266 213 T C 0.312 174.578 174.700 -0.723 0.000 1.040 213 T CA 1.190 62.967 62.100 -0.540 0.000 1.141 213 T CB -0.204 68.186 68.868 -0.797 0.000 0.868 213 T HN 0.349 nan 8.240 nan 0.000 0.444 214 Y N 1.584 121.715 120.300 -0.282 0.000 2.464 214 Y HA 0.503 5.054 4.550 0.000 0.000 0.326 214 Y C 0.036 175.735 175.900 -0.334 0.000 0.969 214 Y CA -1.023 56.792 58.100 -0.475 0.000 1.270 214 Y CB 0.706 38.705 38.460 -0.769 0.000 1.103 214 Y HN 0.007 nan 8.280 nan 0.000 0.491 215 Q N 2.986 122.713 119.800 -0.122 0.000 2.339 215 Q HA 0.850 5.190 4.340 0.000 0.000 0.268 215 Q C -1.080 174.989 176.000 0.113 0.000 1.027 215 Q CA -0.839 54.977 55.803 0.022 0.000 0.759 215 Q CB 2.184 30.945 28.738 0.038 0.000 1.244 215 Q HN 0.766 nan 8.270 nan 0.000 0.464 216 A N 2.853 125.836 122.820 0.272 0.000 2.605 216 A HA 0.699 5.020 4.320 0.000 0.000 0.294 216 A C -1.395 176.617 177.584 0.713 0.000 1.062 216 A CA -0.770 51.520 52.037 0.422 0.000 0.682 216 A CB 1.484 20.657 19.000 0.287 0.000 1.278 216 A HN 0.521 nan 8.150 nan 0.000 0.410 217 M N 1.448 121.435 119.600 0.645 0.000 2.363 217 M HA 0.384 4.864 4.480 0.000 0.000 0.343 217 M C -2.540 173.917 176.300 0.263 0.000 1.165 217 M CA -2.588 52.983 55.300 0.453 0.000 1.046 217 M CB 0.680 33.428 32.600 0.246 0.000 1.648 217 M HN 0.267 nan 8.290 nan 0.000 0.452 218 P HA -0.029 nan 4.420 nan 0.000 0.261 218 P C 0.954 178.043 177.300 -0.352 0.000 1.203 218 P CA -0.079 62.689 63.100 -0.554 0.000 0.767 218 P CB 0.138 31.420 31.700 -0.696 0.000 0.785 219 L N 4.723 125.742 121.223 -0.339 0.000 2.089 219 L HA -0.216 4.124 4.340 0.000 0.000 0.213 219 L C 1.235 177.806 176.870 -0.498 0.000 1.079 219 L CA 2.175 56.798 54.840 -0.362 0.000 0.758 219 L CB -0.887 40.922 42.059 -0.417 0.000 0.891 219 L HN 0.497 nan 8.230 nan 0.000 0.433 220 H N -1.043 117.928 119.070 -0.165 0.000 2.581 220 H HA 0.531 5.087 4.556 0.000 0.000 0.275 220 H C 0.805 176.045 175.328 -0.146 0.000 1.126 220 H CA 0.424 56.405 56.048 -0.113 0.000 1.097 220 H CB 0.013 29.722 29.762 -0.088 0.000 1.626 220 H HN 0.357 nan 8.280 nan 0.000 0.565 221 G N -0.012 108.693 108.800 -0.159 0.000 2.629 221 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 221 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 221 G C -0.064 174.694 174.900 -0.236 0.000 1.232 221 G CA -0.623 44.351 45.100 -0.210 0.000 0.803 221 G HN 0.211 nan 8.290 nan 0.000 0.638 222 Y N 0.393 120.645 120.300 -0.081 0.000 2.181 222 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 222 Y C 3.384 179.328 175.900 0.073 0.000 1.146 222 Y CA 2.371 60.458 58.100 -0.021 0.000 1.164 222 Y CB -0.297 38.192 38.460 0.049 0.000 0.982 222 Y HN 0.652 nan 8.280 nan 0.000 0.515 223 T N 0.044 114.677 114.554 0.131 0.000 2.684 223 T HA -0.174 4.176 4.350 0.000 0.000 0.267 223 T C 1.979 176.728 174.700 0.082 0.000 1.036 223 T CA 1.207 63.372 62.100 0.108 0.000 1.148 223 T CB -0.163 68.669 68.868 -0.059 0.000 0.863 223 T HN 0.208 nan 8.240 nan 0.000 0.436 224 R N 0.668 121.171 120.500 0.005 0.000 2.105 224 R HA -0.005 4.335 4.340 0.000 0.000 0.239 224 R C 2.421 178.687 176.300 -0.057 0.000 1.135 224 R CA 1.094 57.180 56.100 -0.023 0.000 0.967 224 R CB -0.732 29.551 30.300 -0.028 0.000 0.861 224 R HN 0.465 nan 8.270 nan 0.000 0.442 225 M N -0.422 119.117 119.600 -0.102 0.000 2.099 225 M HA -0.140 4.340 4.480 0.000 0.000 0.262 225 M C 1.777 177.927 176.300 -0.251 0.000 1.067 225 M CA 1.731 56.902 55.300 -0.216 0.000 1.124 225 M CB -0.177 32.216 32.600 -0.344 0.000 1.353 225 M HN -0.033 nan 8.290 nan 0.000 0.410 226 F N 0.940 120.776 119.950 -0.190 0.000 2.126 226 F HA -0.265 4.263 4.527 0.000 0.000 0.299 226 F C 2.548 178.234 175.800 -0.190 0.000 1.096 226 F CA 1.756 59.616 58.000 -0.234 0.000 1.255 226 F CB -0.508 38.367 39.000 -0.208 0.000 0.997 226 F HN 0.285 nan 8.300 nan 0.000 0.479 227 Q N -0.080 119.750 119.800 0.050 0.000 2.135 227 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 227 Q C 1.921 177.897 176.000 -0.040 0.000 0.981 227 Q CA 1.460 57.266 55.803 0.004 0.000 0.856 227 Q CB -0.298 28.445 28.738 0.007 0.000 0.902 227 Q HN 0.400 nan 8.270 nan 0.000 0.425 228 N N 0.567 119.230 118.700 -0.062 0.000 2.106 228 N HA -0.140 4.600 4.740 0.000 0.000 0.188 228 N C 1.633 177.081 175.510 -0.104 0.000 1.029 228 N CA 1.101 54.128 53.050 -0.039 0.000 0.848 228 N CB -0.288 38.211 38.487 0.020 0.000 1.007 228 N HN 0.212 nan 8.380 nan 0.000 0.423 229 M N 0.347 119.743 119.600 -0.340 0.000 2.106 229 M HA -0.108 4.372 4.480 0.000 0.000 0.259 229 M C 0.688 176.799 176.300 -0.315 0.000 1.068 229 M CA 1.461 56.352 55.300 -0.682 0.000 1.100 229 M CB 0.015 32.109 32.600 -0.842 0.000 1.351 229 M HN 0.032 nan 8.290 nan 0.000 0.404 230 L N -0.572 120.553 121.223 -0.163 0.000 2.848 230 L HA 0.132 4.472 4.340 0.000 0.000 0.240 230 L C 1.751 178.589 176.870 -0.052 0.000 1.232 230 L CA -0.227 54.559 54.840 -0.091 0.000 1.031 230 L CB -0.367 41.658 42.059 -0.057 0.000 1.338 230 L HN 0.295 nan 8.230 nan 0.000 0.509 231 S N -2.524 113.149 115.700 -0.045 0.000 2.528 231 S HA -0.004 4.466 4.470 0.000 0.000 0.219 231 S C 1.091 175.690 174.600 -0.002 0.000 0.985 231 S CA -0.235 57.955 58.200 -0.017 0.000 0.914 231 S CB 0.088 63.282 63.200 -0.009 0.000 0.776 231 S HN 0.315 nan 8.310 nan 0.000 0.526 232 S N 2.992 118.692 115.700 -0.001 0.000 2.552 232 S HA 0.219 4.689 4.470 0.000 0.000 0.289 232 S C -1.641 172.973 174.600 0.023 0.000 1.304 232 S CA -1.086 57.123 58.200 0.014 0.000 1.063 232 S CB 0.627 63.836 63.200 0.016 0.000 0.848 232 S HN 0.177 nan 8.310 nan 0.000 0.499 233 P HA -0.025 nan 4.420 nan 0.000 0.223 233 P C 0.485 177.820 177.300 0.059 0.000 1.144 233 P CA 0.771 63.895 63.100 0.039 0.000 0.783 233 P CB 0.038 31.759 31.700 0.035 0.000 0.771 234 N N -0.744 117.993 118.700 0.061 0.000 2.461 234 N HA 0.072 4.812 4.740 0.000 0.000 0.188 234 N C 0.245 175.817 175.510 0.103 0.000 1.134 234 N CA 0.414 53.517 53.050 0.090 0.000 0.878 234 N CB 0.004 38.540 38.487 0.082 0.000 0.972 234 N HN 0.256 nan 8.380 nan 0.000 0.456 235 I N 1.497 122.107 120.570 0.066 0.000 2.437 235 I HA 0.164 4.334 4.170 0.000 0.000 0.279 235 I C -0.405 175.732 176.117 0.032 0.000 1.028 235 I CA -0.835 60.488 61.300 0.038 0.000 1.142 235 I CB 0.934 38.931 38.000 -0.006 0.000 1.266 235 I HN -0.394 nan 8.210 nan 0.000 0.461 236 K N 5.251 125.678 120.400 0.045 0.000 2.218 236 K HA 0.540 4.860 4.320 0.000 0.000 0.276 236 K C -0.442 176.123 176.600 -0.058 0.000 1.022 236 K CA -0.567 55.732 56.287 0.021 0.000 0.946 236 K CB 2.143 34.693 32.500 0.083 0.000 1.000 236 K HN 0.224 nan 8.250 nan 0.000 0.468 237 V N 3.619 123.506 119.914 -0.044 0.000 2.487 237 V HA 0.438 4.558 4.120 0.000 0.000 0.298 237 V C -0.316 175.740 176.094 -0.064 0.000 1.028 237 V CA -0.779 61.481 62.300 -0.067 0.000 0.860 237 V CB 1.676 33.467 31.823 -0.054 0.000 0.991 237 V HN 0.713 nan 8.190 nan 0.000 0.427 238 M N 5.887 125.436 119.600 -0.085 0.000 2.197 238 M HA 0.642 5.122 4.480 0.000 0.000 0.301 238 M C -1.662 174.588 176.300 -0.083 0.000 0.987 238 M CA -0.324 54.934 55.300 -0.070 0.000 0.921 238 M CB 1.399 33.957 32.600 -0.070 0.000 1.569 238 M HN 0.540 nan 8.290 nan 0.000 0.431 239 L N 3.076 124.254 121.223 -0.075 0.000 2.313 239 L HA 0.547 4.887 4.340 0.000 0.000 0.268 239 L C 0.661 177.482 176.870 -0.083 0.000 1.010 239 L CA -0.825 53.955 54.840 -0.099 0.000 0.814 239 L CB 1.410 43.407 42.059 -0.105 0.000 1.304 239 L HN 0.905 nan 8.230 nan 0.000 0.441 240 N N -0.210 118.427 118.700 -0.105 0.000 2.725 240 N HA -0.169 4.572 4.740 0.000 0.000 0.249 240 N C -1.104 174.372 175.510 -0.056 0.000 1.103 240 N CA 1.068 54.070 53.050 -0.080 0.000 0.707 240 N CB -0.592 37.860 38.487 -0.058 0.000 1.043 240 N HN 0.780 nan 8.380 nan 0.000 0.553 241 T N 0.133 114.651 114.554 -0.061 0.000 2.937 241 T HA 0.154 4.504 4.350 0.000 0.000 0.297 241 T C -1.153 173.523 174.700 -0.040 0.000 0.991 241 T CA -0.789 61.285 62.100 -0.042 0.000 0.990 241 T CB 1.767 70.616 68.868 -0.032 0.000 0.991 241 T HN 0.145 nan 8.240 nan 0.000 0.440 242 D N 1.791 122.163 120.400 -0.046 0.000 2.351 242 D HA 0.059 4.699 4.640 0.000 0.000 0.251 242 D C 1.190 177.441 176.300 -0.083 0.000 1.137 242 D CA -0.450 53.520 54.000 -0.050 0.000 0.879 242 D CB 0.819 41.559 40.800 -0.100 0.000 1.181 242 D HN 0.714 nan 8.370 nan 0.000 0.448 243 Y N 3.813 124.069 120.300 -0.072 0.000 2.241 243 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 243 Y C 1.973 177.803 175.900 -0.118 0.000 1.166 243 Y CA 1.018 59.058 58.100 -0.099 0.000 1.203 243 Y CB -0.321 38.094 38.460 -0.075 0.000 0.977 243 Y HN 0.309 nan 8.280 nan 0.000 0.529 244 R N 0.848 120.794 120.500 -0.923 0.000 2.152 244 R HA -0.118 4.222 4.340 0.000 0.000 0.232 244 R C 1.892 177.976 176.300 -0.360 0.000 1.117 244 R CA 1.543 57.229 56.100 -0.690 0.000 0.981 244 R CB -0.318 29.566 30.300 -0.693 0.000 0.870 244 R HN 0.610 nan 8.270 nan 0.000 0.451 245 E N 0.490 120.529 120.200 -0.268 0.000 2.268 245 E HA -0.123 4.227 4.350 0.000 0.000 0.195 245 E C 1.650 178.101 176.600 -0.250 0.000 0.995 245 E CA 1.084 57.383 56.400 -0.169 0.000 0.836 245 E CB 0.153 29.805 29.700 -0.079 0.000 0.763 245 E HN 0.550 nan 8.360 nan 0.000 0.491 246 I N -4.976 115.395 120.570 -0.332 0.000 4.557 246 I HA 0.381 4.551 4.170 0.000 0.000 0.333 246 I C 1.928 177.750 176.117 -0.492 0.000 1.332 246 I CA -0.094 60.865 61.300 -0.568 0.000 1.240 246 I CB 0.435 38.337 38.000 -0.164 0.000 1.312 246 I HN -0.169 nan 8.210 nan 0.000 0.457 247 A N 1.735 124.402 122.820 -0.255 0.000 2.024 247 A HA -0.194 4.126 4.320 0.000 0.000 0.220 247 A C 1.807 179.380 177.584 -0.019 0.000 1.164 247 A CA 2.270 54.311 52.037 0.007 0.000 0.643 247 A CB -0.552 18.476 19.000 0.046 0.000 0.806 247 A HN 0.482 nan 8.150 nan 0.000 0.451 248 D N -0.646 119.585 120.400 -0.282 0.000 2.123 248 D HA -0.038 4.602 4.640 0.000 0.000 0.200 248 D C 1.137 177.384 176.300 -0.089 0.000 0.976 248 D CA 1.451 55.340 54.000 -0.185 0.000 0.831 248 D CB -0.247 40.456 40.800 -0.162 0.000 0.974 248 D HN 0.726 nan 8.370 nan 0.000 0.469 249 F N -0.838 119.157 119.950 0.075 0.000 2.735 249 F HA 0.452 4.979 4.527 0.000 0.000 0.304 249 F C 0.095 175.958 175.800 0.105 0.000 1.119 249 F CA -0.622 57.416 58.000 0.064 0.000 1.280 249 F CB 0.126 39.153 39.000 0.044 0.000 0.994 249 F HN -0.309 nan 8.300 nan 0.000 0.520 250 I N 3.262 123.982 120.570 0.250 0.000 2.411 250 I HA 0.355 4.525 4.170 0.000 0.000 0.284 250 I C -2.567 173.758 176.117 0.346 0.000 1.012 250 I CA -2.215 59.296 61.300 0.352 0.000 1.119 250 I CB 1.856 40.074 38.000 0.362 0.000 1.261 250 I HN -0.165 nan 8.210 nan 0.000 0.448 251 P HA 0.163 nan 4.420 nan 0.000 0.271 251 P C -1.070 176.378 177.300 0.247 0.000 1.233 251 P CA 0.301 63.449 63.100 0.080 0.000 0.764 251 P CB 0.019 31.749 31.700 0.050 0.000 0.825 252 F N 0.140 120.163 119.950 0.122 0.000 2.613 252 F HA 0.507 5.034 4.527 0.000 0.000 0.310 252 F C 0.744 176.567 175.800 0.039 0.000 1.085 252 F CA -0.936 57.136 58.000 0.119 0.000 0.945 252 F CB 1.151 40.222 39.000 0.119 0.000 1.298 252 F HN -0.017 nan 8.300 nan 0.000 0.455 253 Q N 0.509 120.404 119.800 0.159 0.000 2.376 253 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 253 Q C -0.584 175.482 176.000 0.111 0.000 0.921 253 Q CA 0.849 56.675 55.803 0.039 0.000 0.911 253 Q CB 0.186 28.911 28.738 -0.022 0.000 1.032 253 Q HN 0.903 nan 8.270 nan 0.000 0.510 254 H N -1.059 118.037 119.070 0.044 0.000 3.079 254 H HA 0.483 5.040 4.556 0.000 0.000 0.356 254 H C -1.577 173.834 175.328 0.139 0.000 1.221 254 H CA -0.447 55.620 56.048 0.031 0.000 1.185 254 H CB 1.512 31.129 29.762 -0.241 0.000 1.882 254 H HN -0.022 nan 8.280 nan 0.000 0.543 255 M N 5.726 125.276 119.600 -0.084 0.000 2.311 255 M HA 0.514 4.994 4.480 0.000 0.000 0.325 255 M C -1.643 174.641 176.300 -0.027 0.000 1.061 255 M CA -0.718 54.523 55.300 -0.099 0.000 0.957 255 M CB 1.016 33.476 32.600 -0.234 0.000 1.646 255 M HN 0.580 nan 8.290 nan 0.000 0.434 256 I N 5.039 125.608 120.570 -0.002 0.000 2.330 256 I HA 0.269 4.440 4.170 0.000 0.000 0.289 256 I C -1.548 174.432 176.117 -0.228 0.000 1.001 256 I CA -0.636 60.626 61.300 -0.063 0.000 1.193 256 I CB 1.242 39.251 38.000 0.015 0.000 1.345 256 I HN 0.639 nan 8.210 nan 0.000 0.461 257 Y N 5.841 125.802 120.300 -0.565 0.000 2.331 257 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 257 Y C 0.876 176.519 175.900 -0.429 0.000 0.976 257 Y CA -0.622 57.075 58.100 -0.671 0.000 1.137 257 Y CB 1.520 39.253 38.460 -1.213 0.000 1.172 257 Y HN 0.609 nan 8.280 nan 0.000 0.478 258 T N 1.396 115.442 114.554 -0.846 0.000 3.200 258 T HA 0.440 4.790 4.350 0.000 0.000 0.284 258 T C 0.599 174.888 174.700 -0.686 0.000 1.009 258 T CA 0.060 61.827 62.100 -0.555 0.000 0.907 258 T CB -0.366 68.332 68.868 -0.284 0.000 1.120 258 T HN 0.736 nan 8.240 nan 0.000 0.534 259 G N 1.975 109.929 108.800 -1.409 0.000 2.532 259 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 259 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 259 G C -2.938 171.818 174.900 -0.240 0.000 1.349 259 G CA -1.973 42.658 45.100 -0.783 0.000 1.038 259 G HN 0.153 nan 8.290 nan 0.000 0.518 260 P HA 0.146 nan 4.420 nan 0.000 0.271 260 P C 1.290 178.846 177.300 0.426 0.000 1.226 260 P CA -0.416 62.781 63.100 0.161 0.000 0.765 260 P CB 1.162 32.854 31.700 -0.014 0.000 0.835 261 V N 2.527 122.722 119.914 0.468 0.000 2.255 261 V HA -0.306 3.814 4.120 0.000 0.000 0.247 261 V C 1.958 178.079 176.094 0.046 0.000 1.051 261 V CA 2.408 64.933 62.300 0.375 0.000 1.018 261 V CB -1.635 30.411 31.823 0.372 0.000 0.641 261 V HN 0.479 nan 8.190 nan 0.000 0.445 262 D N 2.400 122.649 120.400 -0.251 0.000 2.133 262 D HA -0.222 4.418 4.640 0.000 0.000 0.195 262 D C 2.020 177.911 176.300 -0.682 0.000 0.997 262 D CA 2.144 55.723 54.000 -0.701 0.000 0.840 262 D CB -0.634 40.001 40.800 -0.275 0.000 0.947 262 D HN 0.559 nan 8.370 nan 0.000 0.452 263 A N 0.014 122.452 122.820 -0.637 0.000 1.930 263 A HA -0.060 4.260 4.320 0.000 0.000 0.217 263 A C 2.138 179.429 177.584 -0.488 0.000 1.175 263 A CA 1.174 52.616 52.037 -0.991 0.000 0.627 263 A CB -1.260 17.621 19.000 -0.199 0.000 0.815 263 A HN 0.268 nan 8.150 nan 0.000 0.443 264 F N -0.516 119.181 119.950 -0.422 0.000 2.202 264 F HA -0.105 4.422 4.527 0.000 0.000 0.301 264 F C 1.004 176.428 175.800 -0.627 0.000 1.082 264 F CA 1.310 58.943 58.000 -0.612 0.000 1.313 264 F CB -0.110 38.251 39.000 -1.066 0.000 1.024 264 F HN 0.194 nan 8.300 nan 0.000 0.495 265 F N 0.706 120.611 119.950 -0.076 0.000 2.730 265 F HA 0.195 4.722 4.527 0.000 0.000 0.295 265 F C 0.377 176.093 175.800 -0.139 0.000 1.143 265 F CA -0.367 57.597 58.000 -0.060 0.000 1.367 265 F CB -0.462 38.636 39.000 0.163 0.000 0.970 265 F HN -0.112 nan 8.300 nan 0.000 0.514 266 D N -0.491 119.788 120.400 -0.200 0.000 3.012 266 D HA -0.290 4.350 4.640 0.000 0.000 0.222 266 D C 0.142 176.515 176.300 0.122 0.000 1.167 266 D CA 0.962 54.896 54.000 -0.110 0.000 0.854 266 D CB -1.981 38.828 40.800 0.014 0.000 1.107 266 D HN 0.444 nan 8.370 nan 0.000 0.421 267 F N -2.794 117.275 119.950 0.199 0.000 3.067 267 F HA -0.355 4.172 4.527 0.000 0.000 0.279 267 F C 2.228 178.155 175.800 0.211 0.000 0.945 267 F CA 0.456 58.608 58.000 0.253 0.000 0.948 267 F CB -2.777 36.322 39.000 0.166 0.000 0.898 267 F HN 0.397 nan 8.300 nan 0.000 0.746 268 C N -2.873 116.552 119.300 0.208 0.000 2.466 268 C HA -0.058 4.402 4.460 0.000 0.000 0.283 268 C C 1.760 176.622 174.990 -0.212 0.000 1.472 268 C CA 0.565 59.531 59.018 -0.088 0.000 1.765 268 C CB -1.345 26.210 27.740 -0.308 0.000 1.724 268 C HN 0.579 nan 8.230 nan 0.000 0.560 269 Y N 1.789 122.179 120.300 0.149 0.000 2.557 269 Y HA 0.498 5.048 4.550 0.000 0.000 0.247 269 Y C 1.437 177.433 175.900 0.161 0.000 1.164 269 Y CA 0.061 58.165 58.100 0.007 0.000 1.218 269 Y CB -0.285 37.965 38.460 -0.350 0.000 1.210 269 Y HN 0.624 nan 8.280 nan 0.000 0.529 270 G N 0.624 109.664 108.800 0.401 0.000 2.541 270 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 270 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 270 G C -1.112 174.032 174.900 0.407 0.000 1.286 270 G CA -1.222 44.071 45.100 0.321 0.000 0.894 270 G HN 0.099 nan 8.290 nan 0.000 0.575 271 K N -0.244 120.306 120.400 0.249 0.000 2.368 271 K HA 0.531 4.851 4.320 0.000 0.000 0.282 271 K C 0.366 177.112 176.600 0.244 0.000 1.035 271 K CA -0.359 56.072 56.287 0.240 0.000 0.973 271 K CB 0.605 33.148 32.500 0.072 0.000 0.957 271 K HN 0.585 nan 8.250 nan 0.000 0.474 272 L N 7.885 129.267 121.223 0.265 0.000 2.260 272 L HA 0.371 4.712 4.340 0.000 0.000 0.289 272 L C -2.110 174.790 176.870 0.051 0.000 1.057 272 L CA -2.361 52.535 54.840 0.094 0.000 0.811 272 L CB 1.266 43.305 42.059 -0.033 0.000 1.184 272 L HN 0.627 nan 8.230 nan 0.000 0.429 273 P HA 0.007 nan 4.420 nan 0.000 0.260 273 P C -1.634 175.684 177.300 0.030 0.000 1.185 273 P CA 0.662 63.824 63.100 0.105 0.000 0.763 273 P CB 0.053 31.830 31.700 0.129 0.000 0.776 274 Y N 2.035 122.484 120.300 0.248 0.000 2.346 274 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 274 Y C 0.884 176.890 175.900 0.176 0.000 0.985 274 Y CA -1.089 57.141 58.100 0.216 0.000 1.112 274 Y CB 1.852 40.412 38.460 0.167 0.000 1.170 274 Y HN 0.172 nan 8.280 nan 0.000 0.447 275 R N 1.507 122.215 120.500 0.346 0.000 2.594 275 R HA 0.490 4.830 4.340 0.000 0.000 0.272 275 R C -0.129 176.343 176.300 0.287 0.000 1.074 275 R CA 0.181 56.424 56.100 0.238 0.000 1.105 275 R CB 0.939 31.281 30.300 0.069 0.000 1.008 275 R HN 0.670 nan 8.270 nan 0.000 0.472 276 S N 2.113 117.941 115.700 0.214 0.000 2.806 276 S HA 0.780 5.250 4.470 0.000 0.000 0.315 276 S C -1.466 173.309 174.600 0.290 0.000 1.127 276 S CA -0.787 57.585 58.200 0.285 0.000 0.918 276 S CB 0.721 63.995 63.200 0.124 0.000 1.240 276 S HN 0.406 nan 8.310 nan 0.000 0.552 277 L N 1.247 122.671 121.223 0.336 0.000 2.506 277 L HA 0.528 4.868 4.340 0.000 0.000 0.257 277 L C -0.951 175.816 176.870 -0.172 0.000 0.964 277 L CA -0.547 54.277 54.840 -0.026 0.000 0.836 277 L CB 2.218 44.097 42.059 -0.300 0.000 1.384 277 L HN 0.704 nan 8.230 nan 0.000 0.410 278 E N 1.713 121.784 120.200 -0.216 0.000 2.179 278 E HA 0.535 4.885 4.350 0.000 0.000 0.275 278 E C -1.773 174.702 176.600 -0.208 0.000 0.945 278 E CA -0.554 55.778 56.400 -0.113 0.000 0.792 278 E CB 1.304 31.026 29.700 0.037 0.000 1.125 278 E HN 0.349 nan 8.360 nan 0.000 0.397 279 F N 3.389 123.477 119.950 0.230 0.000 2.426 279 F HA 0.442 4.969 4.527 0.000 0.000 0.348 279 F C 0.319 176.202 175.800 0.139 0.000 1.124 279 F CA -0.910 57.177 58.000 0.145 0.000 1.008 279 F CB 1.454 40.526 39.000 0.120 0.000 1.139 279 F HN 0.220 nan 8.300 nan 0.000 0.452 280 R N 3.464 124.134 120.500 0.284 0.000 2.247 280 R HA 0.295 4.636 4.340 0.000 0.000 0.329 280 R C -0.788 175.610 176.300 0.163 0.000 1.014 280 R CA -0.629 55.621 56.100 0.250 0.000 0.907 280 R CB 0.676 31.159 30.300 0.305 0.000 1.146 280 R HN 0.658 nan 8.270 nan 0.000 0.499 281 H N 2.239 121.441 119.070 0.219 0.000 2.548 281 H HA 0.273 4.829 4.556 0.000 0.000 0.331 281 H C -0.140 175.267 175.328 0.132 0.000 1.093 281 H CA 0.008 56.166 56.048 0.183 0.000 1.367 281 H CB 1.772 31.610 29.762 0.127 0.000 1.455 281 H HN 0.479 nan 8.280 nan 0.000 0.519 282 E N 1.194 121.534 120.200 0.233 0.000 2.340 282 E HA 0.318 4.668 4.350 0.000 0.000 0.273 282 E C -0.917 175.706 176.600 0.037 0.000 0.891 282 E CA -0.873 55.580 56.400 0.089 0.000 0.757 282 E CB 2.416 32.167 29.700 0.085 0.000 1.231 282 E HN 0.422 nan 8.360 nan 0.000 0.439 283 T N 1.572 116.061 114.554 -0.109 0.000 2.812 283 T HA 0.420 4.770 4.350 0.000 0.000 0.282 283 T C -1.081 173.479 174.700 -0.234 0.000 0.990 283 T CA -0.709 61.341 62.100 -0.085 0.000 0.960 283 T CB 0.569 69.404 68.868 -0.055 0.000 0.948 283 T HN 0.325 nan 8.240 nan 0.000 0.438 284 H N 0.704 119.776 119.070 0.003 0.000 2.573 284 H HA 0.393 4.949 4.556 0.000 0.000 0.351 284 H C -0.214 175.106 175.328 -0.014 0.000 1.163 284 H CA -0.821 55.230 56.048 0.005 0.000 1.205 284 H CB 1.091 30.862 29.762 0.015 0.000 1.605 284 H HN 0.431 nan 8.280 nan 0.000 0.525 285 D N 1.285 121.750 120.400 0.108 0.000 2.994 285 D HA 0.110 4.751 4.640 0.000 0.000 0.240 285 D C -0.615 175.724 176.300 0.064 0.000 1.195 285 D CA 0.228 54.260 54.000 0.053 0.000 0.957 285 D CB -0.252 40.580 40.800 0.053 0.000 1.105 285 D HN 0.464 nan 8.370 nan 0.000 0.477 286 T N -0.878 113.713 114.554 0.061 0.000 2.853 286 T HA 0.191 4.541 4.350 0.000 0.000 0.311 286 T C 0.715 175.439 174.700 0.040 0.000 1.307 286 T CA -0.504 61.627 62.100 0.052 0.000 1.019 286 T CB 1.409 70.305 68.868 0.046 0.000 1.264 286 T HN 0.024 nan 8.240 nan 0.000 0.497 287 E N 0.509 120.733 120.200 0.041 0.000 2.158 287 E HA 0.031 4.381 4.350 0.000 0.000 0.191 287 E C 0.531 177.137 176.600 0.010 0.000 0.982 287 E CA 0.499 56.921 56.400 0.037 0.000 0.823 287 E CB 0.340 30.065 29.700 0.043 0.000 0.766 287 E HN 0.456 nan 8.360 nan 0.000 0.468 288 Q N 0.413 120.218 119.800 0.008 0.000 2.271 288 Q HA 0.176 4.516 4.340 0.000 0.000 0.268 288 Q C -0.493 175.514 176.000 0.013 0.000 1.021 288 Q CA -0.245 55.562 55.803 0.008 0.000 0.802 288 Q CB 1.706 30.444 28.738 -0.001 0.000 1.282 288 Q HN 0.068 nan 8.270 nan 0.000 0.431 289 L N 3.868 125.097 121.223 0.009 0.000 2.425 289 L HA 0.414 4.754 4.340 0.000 0.000 0.215 289 L C -0.572 176.280 176.870 -0.031 0.000 1.065 289 L CA 0.915 55.720 54.840 -0.058 0.000 0.842 289 L CB 0.697 42.659 42.059 -0.162 0.000 1.033 289 L HN 0.603 nan 8.230 nan 0.000 0.474 290 L N -0.607 120.634 121.223 0.030 0.000 2.341 290 L HA 0.388 4.729 4.340 0.000 0.000 0.267 290 L C -1.682 175.202 176.870 0.024 0.000 1.009 290 L CA -1.729 53.096 54.840 -0.027 0.000 0.819 290 L CB 1.345 43.312 42.059 -0.154 0.000 1.323 290 L HN -0.256 nan 8.230 nan 0.000 0.425 291 P HA -0.035 nan 4.420 nan 0.000 0.223 291 P C 0.110 177.363 177.300 -0.078 0.000 1.151 291 P CA 0.879 63.968 63.100 -0.018 0.000 0.787 291 P CB 0.245 31.918 31.700 -0.045 0.000 0.788 292 T N -6.589 107.767 114.554 -0.330 0.000 2.618 292 T HA 0.519 4.869 4.350 0.000 0.000 0.286 292 T C 1.389 175.512 174.700 -0.961 0.000 1.027 292 T CA -0.149 61.640 62.100 -0.518 0.000 1.063 292 T CB 0.697 69.379 68.868 -0.309 0.000 1.440 292 T HN -0.108 nan 8.240 nan 0.000 0.505 293 G N 0.058 108.483 108.800 -0.625 0.000 2.408 293 G HA2 0.309 4.269 3.960 0.000 0.000 0.217 293 G HA3 0.309 4.269 3.960 0.000 0.000 0.217 293 G C 0.297 175.033 174.900 -0.274 0.000 1.150 293 G CA 0.885 45.762 45.100 -0.372 0.000 0.776 293 G HN 0.895 nan 8.290 nan 0.000 0.542 294 T N -0.871 113.502 114.554 -0.302 0.000 2.956 294 T HA 0.506 4.856 4.350 0.000 0.000 0.312 294 T C -1.325 173.245 174.700 -0.216 0.000 1.151 294 T CA -0.439 61.545 62.100 -0.194 0.000 1.024 294 T CB 2.855 71.697 68.868 -0.044 0.000 1.140 294 T HN -0.078 nan 8.240 nan 0.000 0.473 295 V N 3.665 123.473 119.914 -0.177 0.000 2.444 295 V HA 0.481 4.601 4.120 0.000 0.000 0.294 295 V C -0.466 175.503 176.094 -0.208 0.000 1.022 295 V CA -1.033 61.135 62.300 -0.221 0.000 0.850 295 V CB 1.761 33.444 31.823 -0.235 0.000 0.992 295 V HN 0.747 nan 8.190 nan 0.000 0.426 296 N N 2.759 121.331 118.700 -0.214 0.000 2.508 296 N HA 0.504 5.244 4.740 0.000 0.000 0.285 296 N C -1.145 174.199 175.510 -0.277 0.000 1.144 296 N CA -0.236 52.789 53.050 -0.042 0.000 0.978 296 N CB 1.036 39.583 38.487 0.100 0.000 1.180 296 N HN 0.582 nan 8.380 nan 0.000 0.484 297 Y N 0.653 121.045 120.300 0.152 0.000 2.749 297 Y HA 0.313 4.863 4.550 0.000 0.000 0.343 297 Y C -1.608 174.312 175.900 0.033 0.000 1.015 297 Y CA -1.578 56.567 58.100 0.075 0.000 1.270 297 Y CB 1.788 40.290 38.460 0.071 0.000 1.097 297 Y HN 0.517 nan 8.280 nan 0.000 0.571 298 P HA -0.053 nan 4.420 nan 0.000 0.221 298 P C 0.334 177.640 177.300 0.010 0.000 1.150 298 P CA 1.422 64.591 63.100 0.115 0.000 0.800 298 P CB 0.500 32.202 31.700 0.004 0.000 0.787 299 N N -1.802 116.889 118.700 -0.015 0.000 2.118 299 N HA 0.102 4.842 4.740 0.000 0.000 0.226 299 N C -0.443 175.007 175.510 -0.100 0.000 1.305 299 N CA 0.159 53.170 53.050 -0.065 0.000 0.890 299 N CB 1.039 39.470 38.487 -0.094 0.000 1.118 299 N HN 0.145 nan 8.380 nan 0.000 0.511 300 D N 0.171 120.518 120.400 -0.088 0.000 2.547 300 D HA 0.371 5.011 4.640 0.000 0.000 0.231 300 D C -0.203 175.909 176.300 -0.314 0.000 1.099 300 D CA -0.197 53.628 54.000 -0.291 0.000 0.901 300 D CB 1.790 42.339 40.800 -0.418 0.000 1.478 300 D HN -0.170 nan 8.370 nan 0.000 0.471 301 Y N -0.552 119.553 120.300 -0.324 0.000 2.501 301 Y HA -0.269 4.282 4.550 0.000 0.000 0.184 301 Y C 1.186 176.813 175.900 -0.456 0.000 1.695 301 Y CA 0.230 58.026 58.100 -0.507 0.000 1.423 301 Y CB -1.044 36.772 38.460 -1.073 0.000 2.068 301 Y HN 0.507 nan 8.280 nan 0.000 0.253 302 A N 0.169 122.873 122.820 -0.193 0.000 1.984 302 A HA 0.138 4.458 4.320 0.000 0.000 0.214 302 A C 0.278 177.804 177.584 -0.097 0.000 1.173 302 A CA 0.995 53.022 52.037 -0.017 0.000 0.673 302 A CB -0.590 18.558 19.000 0.246 0.000 0.830 302 A HN 0.646 nan 8.150 nan 0.000 0.453 303 Y N -0.918 119.233 120.300 -0.248 0.000 2.336 303 Y HA 0.438 4.988 4.550 0.000 0.000 0.331 303 Y C 1.510 177.283 175.900 -0.210 0.000 1.211 303 Y CA -0.215 57.583 58.100 -0.503 0.000 1.346 303 Y CB -0.060 37.984 38.460 -0.694 0.000 1.271 303 Y HN 0.060 nan 8.280 nan 0.000 0.538 304 T N -0.583 113.926 114.554 -0.075 0.000 2.978 304 T HA 0.126 4.476 4.350 0.000 0.000 0.262 304 T C 0.335 175.129 174.700 0.157 0.000 1.063 304 T CA 0.711 62.725 62.100 -0.143 0.000 1.140 304 T CB -0.193 68.438 68.868 -0.395 0.000 0.886 304 T HN 0.871 nan 8.240 nan 0.000 0.470 305 R N -0.598 120.047 120.500 0.242 0.000 2.712 305 R HA 0.653 4.993 4.340 0.000 0.000 0.272 305 R C -2.327 174.022 176.300 0.083 0.000 1.032 305 R CA -1.076 55.186 56.100 0.269 0.000 0.874 305 R CB 1.387 31.784 30.300 0.162 0.000 1.256 305 R HN 0.025 nan 8.270 nan 0.000 0.468 306 V N 0.674 120.570 119.914 -0.029 0.000 2.604 306 V HA 0.626 4.746 4.120 0.000 0.000 0.305 306 V C -0.478 175.422 176.094 -0.324 0.000 1.043 306 V CA -0.789 61.273 62.300 -0.398 0.000 0.888 306 V CB 1.897 33.422 31.823 -0.498 0.000 0.995 306 V HN 0.836 nan 8.190 nan 0.000 0.429 307 S N 2.383 117.829 115.700 -0.424 0.000 2.526 307 S HA 0.558 5.028 4.470 0.000 0.000 0.293 307 S C -0.746 173.538 174.600 -0.525 0.000 1.092 307 S CA -0.680 57.272 58.200 -0.413 0.000 0.980 307 S CB 2.010 64.968 63.200 -0.403 0.000 1.048 307 S HN 0.870 nan 8.310 nan 0.000 0.483 308 E N 1.717 121.689 120.200 -0.380 0.000 2.145 308 E HA 0.355 4.705 4.350 0.000 0.000 0.262 308 E C -0.408 176.102 176.600 -0.151 0.000 0.883 308 E CA -0.452 55.818 56.400 -0.217 0.000 0.748 308 E CB 0.407 30.131 29.700 0.040 0.000 1.140 308 E HN 0.599 nan 8.360 nan 0.000 0.417 309 F N 3.229 123.160 119.950 -0.030 0.000 2.216 309 F HA -0.103 4.424 4.527 0.000 0.000 0.300 309 F C 2.049 177.792 175.800 -0.096 0.000 1.085 309 F CA 0.821 58.752 58.000 -0.114 0.000 1.326 309 F CB 0.067 38.933 39.000 -0.223 0.000 1.027 309 F HN 0.447 nan 8.300 nan 0.000 0.497 310 K N -0.540 119.915 120.400 0.091 0.000 2.097 310 K HA -0.179 4.141 4.320 0.000 0.000 0.206 310 K C 1.863 178.429 176.600 -0.057 0.000 1.049 310 K CA 1.221 57.506 56.287 -0.003 0.000 0.933 310 K CB -0.349 32.127 32.500 -0.039 0.000 0.717 310 K HN 0.362 nan 8.250 nan 0.000 0.442 311 H N 0.229 119.267 119.070 -0.054 0.000 2.426 311 H HA -0.143 4.414 4.556 0.000 0.000 0.298 311 H C 2.041 177.203 175.328 -0.277 0.000 1.107 311 H CA 1.528 57.535 56.048 -0.068 0.000 1.298 311 H CB 0.023 29.782 29.762 -0.006 0.000 1.377 311 H HN 0.230 nan 8.280 nan 0.000 0.519 312 I N 0.210 120.680 120.570 -0.167 0.000 2.429 312 I HA -0.139 4.031 4.170 0.000 0.000 0.247 312 I C 2.645 178.564 176.117 -0.329 0.000 1.099 312 I CA 1.298 62.312 61.300 -0.477 0.000 1.422 312 I CB -0.218 37.780 38.000 -0.003 0.000 1.112 312 I HN 0.230 nan 8.210 nan 0.000 0.430 313 T N -1.608 112.875 114.554 -0.119 0.000 2.985 313 T HA 0.100 4.451 4.350 0.000 0.000 0.266 313 T C 1.704 176.357 174.700 -0.078 0.000 1.076 313 T CA 0.791 62.847 62.100 -0.075 0.000 1.135 313 T CB -0.052 68.781 68.868 -0.059 0.000 0.890 313 T HN 0.522 nan 8.240 nan 0.000 0.480 314 G N 1.132 109.881 108.800 -0.086 0.000 2.143 314 G HA2 -0.291 3.670 3.960 0.000 0.000 0.249 314 G HA3 -0.291 3.670 3.960 0.000 0.000 0.249 314 G C -0.142 174.747 174.900 -0.018 0.000 0.981 314 G CA 0.242 45.312 45.100 -0.049 0.000 0.665 314 G HN 0.909 nan 8.290 nan 0.000 0.528 315 Q N 0.155 119.951 119.800 -0.007 0.000 2.311 315 Q HA 0.338 4.679 4.340 0.000 0.000 0.272 315 Q C 0.754 176.792 176.000 0.062 0.000 1.012 315 Q CA -0.433 55.396 55.803 0.043 0.000 0.891 315 Q CB 0.371 29.151 28.738 0.069 0.000 1.201 315 Q HN 0.509 nan 8.270 nan 0.000 0.391 316 R N 3.537 124.084 120.500 0.077 0.000 2.308 316 R HA 0.189 4.529 4.340 0.000 0.000 0.305 316 R C -1.269 175.126 176.300 0.158 0.000 1.053 316 R CA -0.147 56.003 56.100 0.084 0.000 0.957 316 R CB 0.582 30.911 30.300 0.048 0.000 1.022 316 R HN 0.691 nan 8.270 nan 0.000 0.461 317 H N 3.274 122.374 119.070 0.050 0.000 3.140 317 H HA 0.027 4.584 4.556 0.000 0.000 0.336 317 H C -0.120 175.260 175.328 0.087 0.000 1.142 317 H CA -0.527 55.571 56.048 0.083 0.000 1.308 317 H CB 1.045 30.836 29.762 0.048 0.000 1.970 317 H HN 0.929 nan 8.280 nan 0.000 0.521 318 H N 2.255 121.343 119.070 0.030 0.000 2.556 318 H HA 0.201 4.757 4.556 0.000 0.000 0.268 318 H C -0.446 174.997 175.328 0.192 0.000 0.996 318 H CA 0.097 56.191 56.048 0.076 0.000 1.157 318 H CB 0.906 30.662 29.762 -0.010 0.000 1.355 318 H HN 0.452 nan 8.280 nan 0.000 0.597 319 Q N 0.004 119.829 119.800 0.041 0.000 2.572 319 Q HA 0.509 4.849 4.340 0.000 0.000 0.284 319 Q C -0.850 175.137 176.000 -0.022 0.000 1.091 319 Q CA -0.980 54.791 55.803 -0.054 0.000 0.840 319 Q CB 2.579 31.216 28.738 -0.169 0.000 1.433 319 Q HN 0.149 nan 8.270 nan 0.000 0.471 320 T N -0.238 114.289 114.554 -0.044 0.000 2.923 320 T HA 0.491 4.841 4.350 0.000 0.000 0.311 320 T C -1.553 173.163 174.700 0.028 0.000 1.183 320 T CA -0.389 61.697 62.100 -0.023 0.000 1.020 320 T CB 1.560 70.443 68.868 0.025 0.000 1.165 320 T HN 0.433 nan 8.240 nan 0.000 0.482 321 S N 1.847 117.576 115.700 0.049 0.000 2.502 321 S HA 0.770 5.240 4.470 0.000 0.000 0.304 321 S C -0.358 174.358 174.600 0.193 0.000 1.097 321 S CA -0.698 57.583 58.200 0.135 0.000 1.045 321 S CB 1.393 64.661 63.200 0.113 0.000 1.019 321 S HN 0.852 nan 8.310 nan 0.000 0.481 322 V N 0.668 120.679 119.914 0.163 0.000 3.074 322 V HA 0.951 5.072 4.120 0.000 0.000 0.314 322 V C -0.635 175.449 176.094 -0.017 0.000 1.117 322 V CA -0.821 61.456 62.300 -0.039 0.000 1.014 322 V CB 1.781 33.516 31.823 -0.147 0.000 1.057 322 V HN 0.594 nan 8.190 nan 0.000 0.438 323 V N 2.728 122.483 119.914 -0.265 0.000 2.638 323 V HA 0.649 4.769 4.120 0.000 0.000 0.306 323 V C -1.569 174.312 176.094 -0.354 0.000 1.052 323 V CA -0.424 61.730 62.300 -0.244 0.000 0.885 323 V CB 1.834 33.509 31.823 -0.247 0.000 0.999 323 V HN 0.873 nan 8.190 nan 0.000 0.424 324 Y N 4.078 124.266 120.300 -0.186 0.000 2.330 324 Y HA 0.533 5.083 4.550 0.000 0.000 0.336 324 Y C 0.601 176.379 175.900 -0.203 0.000 1.036 324 Y CA -0.361 57.557 58.100 -0.302 0.000 1.125 324 Y CB 1.497 39.662 38.460 -0.493 0.000 1.194 324 Y HN 0.577 nan 8.280 nan 0.000 0.469 325 E N 3.351 123.488 120.200 -0.105 0.000 2.156 325 E HA 0.268 4.618 4.350 0.000 0.000 0.279 325 E C -1.616 174.824 176.600 -0.266 0.000 0.965 325 E CA -0.707 55.629 56.400 -0.107 0.000 0.789 325 E CB 1.109 30.804 29.700 -0.008 0.000 1.098 325 E HN 0.511 nan 8.360 nan 0.000 0.397 326 Y N 2.740 123.002 120.300 -0.063 0.000 2.328 326 Y HA 0.272 4.822 4.550 0.000 0.000 0.337 326 Y C -2.183 173.654 175.900 -0.106 0.000 0.966 326 Y CA -2.891 55.183 58.100 -0.044 0.000 1.136 326 Y CB 1.172 39.624 38.460 -0.013 0.000 1.170 326 Y HN 0.397 nan 8.280 nan 0.000 0.470 327 P HA 0.132 nan 4.420 nan 0.000 0.266 327 P C -0.495 176.814 177.300 0.015 0.000 1.195 327 P CA 0.032 63.104 63.100 -0.046 0.000 0.768 327 P CB 0.674 32.312 31.700 -0.103 0.000 0.838 328 R N 1.857 122.369 120.500 0.021 0.000 2.651 328 R HA 0.514 4.854 4.340 0.000 0.000 0.278 328 R C 0.524 176.861 176.300 0.061 0.000 1.010 328 R CA -0.814 55.313 56.100 0.046 0.000 0.896 328 R CB 1.921 32.256 30.300 0.058 0.000 1.211 328 R HN 0.392 nan 8.270 nan 0.000 0.456 329 A N 1.594 124.451 122.820 0.060 0.000 1.935 329 A HA 0.042 4.363 4.320 0.000 0.000 0.214 329 A C 0.347 177.978 177.584 0.079 0.000 1.178 329 A CA 1.036 53.118 52.037 0.076 0.000 0.640 329 A CB 0.124 19.165 19.000 0.068 0.000 0.825 329 A HN 0.555 nan 8.150 nan 0.000 0.447 330 E N -1.641 118.595 120.200 0.061 0.000 2.222 330 E HA 0.564 4.914 4.350 0.000 0.000 0.272 330 E C 0.250 176.881 176.600 0.051 0.000 0.982 330 E CA 0.824 57.256 56.400 0.053 0.000 0.842 330 E CB 1.518 31.241 29.700 0.038 0.000 1.144 330 E HN 0.723 nan 8.360 nan 0.000 0.397 331 G N 1.971 110.792 108.800 0.036 0.000 2.331 331 G HA2 -0.072 3.888 3.960 0.000 0.000 0.402 331 G HA3 -0.072 3.888 3.960 0.000 0.000 0.402 331 G C -1.375 173.490 174.900 -0.058 0.000 1.275 331 G CA -1.032 44.080 45.100 0.020 0.000 1.003 331 G HN 0.487 nan 8.290 nan 0.000 0.500 332 D N 1.919 122.238 120.400 -0.136 0.000 2.488 332 D HA 0.423 5.063 4.640 0.000 0.000 0.238 332 D C -1.983 173.938 176.300 -0.632 0.000 1.138 332 D CA -0.064 53.729 54.000 -0.344 0.000 0.873 332 D CB 0.813 41.401 40.800 -0.352 0.000 1.183 332 D HN 0.192 nan 8.370 nan 0.000 0.458 333 P HA 0.081 nan 4.420 nan 0.000 0.271 333 P C -0.408 176.618 177.300 -0.456 0.000 1.233 333 P CA 0.321 63.182 63.100 -0.397 0.000 0.764 333 P CB 0.210 31.548 31.700 -0.603 0.000 0.825 334 Y N 1.138 121.464 120.300 0.042 0.000 2.664 334 Y HA 0.214 4.765 4.550 0.000 0.000 0.278 334 Y C 0.377 176.121 175.900 -0.259 0.000 1.130 334 Y CA -0.145 57.894 58.100 -0.103 0.000 1.260 334 Y CB 0.316 38.739 38.460 -0.062 0.000 1.369 334 Y HN 0.189 nan 8.280 nan 0.000 0.499 335 Y N 1.244 121.648 120.300 0.173 0.000 2.393 335 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 335 Y C -2.615 173.341 175.900 0.094 0.000 0.988 335 Y CA -3.544 54.559 58.100 0.006 0.000 1.078 335 Y CB 0.871 39.212 38.460 -0.199 0.000 1.203 335 Y HN -0.192 nan 8.280 nan 0.000 0.453 336 P HA 0.134 nan 4.420 nan 0.000 0.275 336 P C -0.913 176.331 177.300 -0.095 0.000 1.228 336 P CA -0.336 62.492 63.100 -0.454 0.000 0.786 336 P CB 0.891 32.006 31.700 -0.975 0.000 0.927 337 V N 4.732 124.625 119.914 -0.035 0.000 2.288 337 V HA 0.234 4.354 4.120 0.000 0.000 0.266 337 V C -2.153 173.941 176.094 -0.001 0.000 1.048 337 V CA -1.754 60.611 62.300 0.108 0.000 0.842 337 V CB 0.791 32.741 31.823 0.211 0.000 1.064 337 V HN 0.485 nan 8.190 nan 0.000 0.472 338 P HA 0.306 nan 4.420 nan 0.000 0.271 338 P C -0.345 176.912 177.300 -0.071 0.000 1.380 338 P CA 0.013 63.073 63.100 -0.067 0.000 0.992 338 P CB 0.116 31.771 31.700 -0.076 0.000 1.230 339 R N 2.638 123.142 120.500 0.006 0.000 2.692 339 R HA 0.433 4.773 4.340 0.000 0.000 0.269 339 R C -2.804 173.513 176.300 0.029 0.000 1.030 339 R CA -1.964 54.135 56.100 -0.003 0.000 0.882 339 R CB -0.063 30.226 30.300 -0.019 0.000 1.250 339 R HN -0.114 nan 8.270 nan 0.000 0.465 340 P HA -0.331 nan 4.420 nan 0.000 0.216 340 P C 1.045 178.359 177.300 0.023 0.000 1.167 340 P CA 2.127 65.237 63.100 0.017 0.000 0.933 340 P CB 0.031 31.734 31.700 0.005 0.000 0.793 341 E N -1.147 119.065 120.200 0.021 0.000 2.204 341 E HA -0.191 4.159 4.350 0.000 0.000 0.194 341 E C 1.464 178.081 176.600 0.027 0.000 0.989 341 E CA 1.257 57.668 56.400 0.018 0.000 0.824 341 E CB -1.127 28.585 29.700 0.020 0.000 0.756 341 E HN 0.260 nan 8.360 nan 0.000 0.477 342 N N 1.643 120.372 118.700 0.049 0.000 2.216 342 N HA -0.014 4.726 4.740 0.000 0.000 0.183 342 N C 1.924 177.461 175.510 0.045 0.000 1.017 342 N CA 1.594 54.678 53.050 0.057 0.000 0.861 342 N CB -0.411 38.162 38.487 0.145 0.000 0.986 342 N HN 0.339 nan 8.380 nan 0.000 0.428 343 A N 1.195 124.071 122.820 0.094 0.000 1.883 343 A HA -0.189 4.131 4.320 0.000 0.000 0.217 343 A C 2.164 179.795 177.584 0.078 0.000 1.186 343 A CA 1.718 53.827 52.037 0.120 0.000 0.624 343 A CB -0.661 18.399 19.000 0.101 0.000 0.822 343 A HN 0.388 nan 8.150 nan 0.000 0.444 344 E N -0.487 119.728 120.200 0.025 0.000 2.110 344 E HA -0.142 4.208 4.350 0.000 0.000 0.193 344 E C 1.914 178.477 176.600 -0.062 0.000 0.988 344 E CA 0.916 57.302 56.400 -0.024 0.000 0.804 344 E CB -0.170 29.511 29.700 -0.033 0.000 0.745 344 E HN 0.592 nan 8.360 nan 0.000 0.458 345 L N -0.015 121.189 121.223 -0.031 0.000 2.056 345 L HA -0.173 4.167 4.340 0.000 0.000 0.207 345 L C 2.298 179.181 176.870 0.022 0.000 1.078 345 L CA 1.440 56.267 54.840 -0.023 0.000 0.749 345 L CB -0.342 41.743 42.059 0.044 0.000 0.901 345 L HN 0.338 nan 8.230 nan 0.000 0.433 346 Y N 0.988 121.216 120.300 -0.120 0.000 2.224 346 Y HA -0.309 4.241 4.550 0.000 0.000 0.289 346 Y C 2.595 178.478 175.900 -0.028 0.000 1.146 346 Y CA 1.938 59.979 58.100 -0.097 0.000 1.182 346 Y CB -0.198 38.099 38.460 -0.272 0.000 0.983 346 Y HN 0.038 nan 8.280 nan 0.000 0.524 347 K N 0.460 120.750 120.400 -0.182 0.000 2.113 347 K HA -0.219 4.101 4.320 0.000 0.000 0.208 347 K C 2.056 178.439 176.600 -0.361 0.000 1.047 347 K CA 1.846 57.973 56.287 -0.266 0.000 0.928 347 K CB -0.042 32.382 32.500 -0.126 0.000 0.716 347 K HN 0.327 nan 8.250 nan 0.000 0.446 348 K N -0.654 119.504 120.400 -0.403 0.000 2.009 348 K HA -0.191 4.129 4.320 0.000 0.000 0.210 348 K C 2.166 178.476 176.600 -0.483 0.000 1.049 348 K CA 1.953 57.880 56.287 -0.600 0.000 0.929 348 K CB -0.331 31.513 32.500 -1.094 0.000 0.714 348 K HN 0.243 nan 8.250 nan 0.000 0.440 349 Y N 1.322 121.443 120.300 -0.297 0.000 2.200 349 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 349 Y C 2.617 178.217 175.900 -0.500 0.000 1.137 349 Y CA 1.158 59.071 58.100 -0.312 0.000 1.163 349 Y CB -0.162 38.242 38.460 -0.093 0.000 0.988 349 Y HN 0.215 nan 8.280 nan 0.000 0.518 350 E N 0.554 120.396 120.200 -0.598 0.000 2.097 350 E HA -0.297 4.053 4.350 0.000 0.000 0.196 350 E C 2.336 178.732 176.600 -0.341 0.000 1.000 350 E CA 1.150 57.188 56.400 -0.603 0.000 0.804 350 E CB -0.201 28.999 29.700 -0.832 0.000 0.740 350 E HN 0.452 nan 8.360 nan 0.000 0.454 351 A N 1.195 123.828 122.820 -0.312 0.000 1.883 351 A HA -0.195 4.126 4.320 0.000 0.000 0.217 351 A C 2.253 179.712 177.584 -0.210 0.000 1.186 351 A CA 1.436 53.341 52.037 -0.219 0.000 0.624 351 A CB -0.773 18.098 19.000 -0.215 0.000 0.822 351 A HN 0.328 nan 8.150 nan 0.000 0.444 352 L N -0.988 120.048 121.223 -0.312 0.000 2.046 352 L HA -0.207 4.133 4.340 0.000 0.000 0.208 352 L C 3.121 179.872 176.870 -0.198 0.000 1.077 352 L CA 1.070 55.681 54.840 -0.383 0.000 0.747 352 L CB -0.609 40.897 42.059 -0.923 0.000 0.896 352 L HN 0.476 nan 8.230 nan 0.000 0.432 353 A N -0.178 122.485 122.820 -0.263 0.000 1.902 353 A HA -0.225 4.096 4.320 0.000 0.000 0.217 353 A C 1.876 179.424 177.584 -0.060 0.000 1.181 353 A CA 1.936 53.759 52.037 -0.358 0.000 0.623 353 A CB -0.462 17.884 19.000 -1.090 0.000 0.818 353 A HN 0.349 nan 8.150 nan 0.000 0.443 354 D N -0.118 120.243 120.400 -0.065 0.000 2.219 354 D HA 0.044 4.684 4.640 0.000 0.000 0.205 354 D C 1.848 178.185 176.300 0.062 0.000 0.970 354 D CA 1.248 55.265 54.000 0.028 0.000 0.851 354 D CB -0.199 40.598 40.800 -0.004 0.000 0.943 354 D HN 0.445 nan 8.370 nan 0.000 0.488 355 A N 0.285 123.131 122.820 0.042 0.000 2.251 355 A HA 0.388 4.709 4.320 0.000 0.000 0.209 355 A C 1.198 178.859 177.584 0.127 0.000 1.187 355 A CA 0.220 52.295 52.037 0.062 0.000 0.823 355 A CB -0.088 18.924 19.000 0.020 0.000 0.846 355 A HN 0.130 nan 8.150 nan 0.000 0.486 356 A N 0.415 123.355 122.820 0.200 0.000 2.484 356 A HA 0.337 4.657 4.320 0.000 0.000 0.268 356 A C 1.181 178.887 177.584 0.203 0.000 1.114 356 A CA -0.315 51.888 52.037 0.276 0.000 0.780 356 A CB 0.153 19.429 19.000 0.461 0.000 1.061 356 A HN 0.455 nan 8.150 nan 0.000 0.505 357 Q N 1.554 121.448 119.800 0.156 0.000 1.948 357 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 357 Q C 0.057 176.126 176.000 0.114 0.000 0.992 357 Q CA 1.769 57.647 55.803 0.124 0.000 0.849 357 Q CB -0.105 28.689 28.738 0.095 0.000 0.918 357 Q HN 0.861 nan 8.270 nan 0.000 0.421 358 D N -0.030 120.384 120.400 0.024 0.000 2.491 358 D HA 0.160 4.801 4.640 0.000 0.000 0.228 358 D C -0.452 175.466 176.300 -0.636 0.000 1.183 358 D CA 0.034 53.909 54.000 -0.208 0.000 0.827 358 D CB 0.814 41.568 40.800 -0.077 0.000 0.989 358 D HN -0.083 nan 8.370 nan 0.000 0.494 359 V N 0.832 120.586 119.914 -0.266 0.000 2.482 359 V HA 0.276 4.397 4.120 0.000 0.000 0.295 359 V C 0.101 176.210 176.094 0.025 0.000 1.026 359 V CA -0.596 61.560 62.300 -0.239 0.000 0.856 359 V CB 2.112 33.843 31.823 -0.154 0.000 1.001 359 V HN -0.074 nan 8.190 nan 0.000 0.424 360 T N 5.388 119.992 114.554 0.083 0.000 2.795 360 T HA 0.665 5.015 4.350 0.000 0.000 0.282 360 T C -0.664 174.023 174.700 -0.022 0.000 0.980 360 T CA -0.066 62.167 62.100 0.221 0.000 1.012 360 T CB 0.664 69.728 68.868 0.327 0.000 0.936 360 T HN 0.288 nan 8.240 nan 0.000 0.457 361 F N 2.341 122.344 119.950 0.089 0.000 2.427 361 F HA 0.670 5.197 4.527 0.000 0.000 0.346 361 F C 0.187 176.051 175.800 0.106 0.000 1.120 361 F CA -0.816 57.234 58.000 0.083 0.000 1.033 361 F CB 1.588 40.654 39.000 0.111 0.000 1.126 361 F HN 0.263 nan 8.300 nan 0.000 0.462 362 V N 2.883 122.911 119.914 0.190 0.000 2.969 362 V HA 0.933 5.053 4.120 0.000 0.000 0.304 362 V C -0.526 175.639 176.094 0.118 0.000 1.192 362 V CA 0.293 62.689 62.300 0.160 0.000 0.962 362 V CB 1.436 33.328 31.823 0.114 0.000 1.045 362 V HN 1.218 nan 8.190 nan 0.000 0.428 363 G N 4.937 113.837 108.800 0.166 0.000 2.408 363 G HA2 -0.051 3.909 3.960 0.000 0.000 0.682 363 G HA3 -0.051 3.909 3.960 0.000 0.000 0.682 363 G C 0.110 175.100 174.900 0.151 0.000 1.303 363 G CA 0.199 45.392 45.100 0.156 0.000 0.966 363 G HN 1.279 nan 8.290 nan 0.000 0.560 364 R N -0.469 120.116 120.500 0.142 0.000 2.081 364 R HA 0.046 4.386 4.340 0.000 0.000 0.235 364 R C 2.249 178.587 176.300 0.064 0.000 1.131 364 R CA 2.124 58.276 56.100 0.086 0.000 0.960 364 R CB -0.352 30.018 30.300 0.116 0.000 0.856 364 R HN 0.531 nan 8.270 nan 0.000 0.436 365 L N -0.333 120.932 121.223 0.070 0.000 2.202 365 L HA 0.147 4.487 4.340 0.000 0.000 0.205 365 L C 2.593 179.605 176.870 0.237 0.000 1.083 365 L CA 0.768 55.675 54.840 0.112 0.000 0.790 365 L CB -0.297 41.701 42.059 -0.101 0.000 0.942 365 L HN 0.224 nan 8.230 nan 0.000 0.452 366 A N -0.053 122.871 122.820 0.173 0.000 2.067 366 A HA -0.093 4.227 4.320 0.000 0.000 0.217 366 A C 2.123 179.967 177.584 0.434 0.000 1.156 366 A CA 1.721 53.955 52.037 0.329 0.000 0.683 366 A CB -0.553 18.571 19.000 0.207 0.000 0.808 366 A HN 0.467 nan 8.150 nan 0.000 0.455 367 T N -7.453 107.269 114.554 0.282 0.000 3.040 367 T HA 0.194 4.544 4.350 0.000 0.000 0.266 367 T C 0.269 174.894 174.700 -0.125 0.000 1.005 367 T CA 0.182 62.419 62.100 0.227 0.000 0.906 367 T CB -0.411 68.561 68.868 0.174 0.000 1.082 367 T HN 0.696 nan 8.240 nan 0.000 0.531 368 Y N 2.106 122.288 120.300 -0.197 0.000 3.057 368 Y HA -0.247 4.303 4.550 0.000 0.000 0.192 368 Y C -0.349 175.340 175.900 -0.352 0.000 1.448 368 Y CA 0.015 57.925 58.100 -0.316 0.000 1.065 368 Y CB -1.696 36.322 38.460 -0.738 0.000 1.369 368 Y HN 0.446 nan 8.280 nan 0.000 0.460 369 R N 1.400 121.702 120.500 -0.330 0.000 2.628 369 R HA 0.292 4.632 4.340 0.000 0.000 0.288 369 R C -0.944 175.219 176.300 -0.229 0.000 0.980 369 R CA -1.163 54.682 56.100 -0.424 0.000 0.891 369 R CB 1.009 30.779 30.300 -0.883 0.000 1.188 369 R HN 0.164 nan 8.270 nan 0.000 0.450 370 Y N 3.785 123.972 120.300 -0.188 0.000 2.734 370 Y HA 0.093 4.643 4.550 0.000 0.000 0.353 370 Y C -0.974 175.026 175.900 0.167 0.000 1.244 370 Y CA -0.548 57.576 58.100 0.041 0.000 1.950 370 Y CB -0.470 38.069 38.460 0.132 0.000 2.028 370 Y HN 0.359 nan 8.280 nan 0.000 0.421 371 Y N 1.742 122.207 120.300 0.274 0.000 2.310 371 Y HA 0.248 4.798 4.550 0.000 0.000 0.326 371 Y C 0.692 176.653 175.900 0.102 0.000 1.151 371 Y CA -1.439 56.741 58.100 0.133 0.000 1.195 371 Y CB 0.661 39.168 38.460 0.078 0.000 1.210 371 Y HN 0.326 nan 8.280 nan 0.000 0.483 372 N N 2.238 121.021 118.700 0.139 0.000 2.408 372 N HA 0.204 4.945 4.740 0.000 0.000 0.260 372 N C 1.270 176.698 175.510 -0.136 0.000 1.242 372 N CA -0.274 52.758 53.050 -0.029 0.000 0.959 372 N CB 0.585 38.961 38.487 -0.185 0.000 1.201 372 N HN 0.631 nan 8.380 nan 0.000 0.511 373 M N 0.325 119.794 119.600 -0.218 0.000 2.073 373 M HA -0.215 4.265 4.480 0.000 0.000 0.258 373 M C 1.434 177.497 176.300 -0.394 0.000 1.070 373 M CA 1.678 56.746 55.300 -0.387 0.000 1.103 373 M CB -0.433 31.905 32.600 -0.437 0.000 1.321 373 M HN 0.581 nan 8.290 nan 0.000 0.405 374 D N 0.001 120.184 120.400 -0.362 0.000 2.182 374 D HA -0.220 4.420 4.640 0.000 0.000 0.201 374 D C 1.636 177.792 176.300 -0.239 0.000 0.986 374 D CA 1.480 55.338 54.000 -0.236 0.000 0.847 374 D CB -0.580 39.960 40.800 -0.434 0.000 0.942 374 D HN 0.534 nan 8.370 nan 0.000 0.467 375 Q N 0.101 119.698 119.800 -0.338 0.000 2.123 375 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 375 Q C 2.616 178.351 176.000 -0.441 0.000 0.966 375 Q CA 0.757 56.267 55.803 -0.488 0.000 0.845 375 Q CB 0.207 28.476 28.738 -0.781 0.000 0.907 375 Q HN 0.194 nan 8.270 nan 0.000 0.439 376 V N 0.272 120.052 119.914 -0.225 0.000 2.307 376 V HA -0.224 3.897 4.120 0.000 0.000 0.245 376 V C 2.261 178.364 176.094 0.016 0.000 1.045 376 V CA 1.307 63.609 62.300 0.002 0.000 1.024 376 V CB -0.394 31.507 31.823 0.131 0.000 0.651 376 V HN 0.171 nan 8.190 nan 0.000 0.449 377 V N 0.487 120.397 119.914 -0.007 0.000 2.252 377 V HA -0.352 3.769 4.120 0.000 0.000 0.249 377 V C 2.735 178.817 176.094 -0.020 0.000 1.056 377 V CA 2.373 64.706 62.300 0.055 0.000 1.022 377 V CB -1.293 30.597 31.823 0.113 0.000 0.641 377 V HN 0.580 nan 8.190 nan 0.000 0.445 378 A N -1.072 121.711 122.820 -0.060 0.000 1.865 378 A HA -0.344 3.976 4.320 0.000 0.000 0.217 378 A C 2.271 179.829 177.584 -0.044 0.000 1.191 378 A CA 2.304 54.300 52.037 -0.069 0.000 0.623 378 A CB -0.682 18.256 19.000 -0.103 0.000 0.826 378 A HN 0.604 nan 8.150 nan 0.000 0.444 379 Q N -0.866 118.910 119.800 -0.041 0.000 2.226 379 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 379 Q C 2.103 178.141 176.000 0.064 0.000 0.975 379 Q CA 1.357 57.184 55.803 0.041 0.000 0.866 379 Q CB -0.258 28.554 28.738 0.124 0.000 0.915 379 Q HN 0.657 nan 8.270 nan 0.000 0.440 380 A N 0.129 122.975 122.820 0.044 0.000 1.970 380 A HA -0.038 4.282 4.320 0.000 0.000 0.216 380 A C 1.942 179.540 177.584 0.023 0.000 1.170 380 A CA 0.468 52.530 52.037 0.042 0.000 0.645 380 A CB -0.307 18.716 19.000 0.039 0.000 0.816 380 A HN 0.371 nan 8.150 nan 0.000 0.447 381 L N -0.709 120.497 121.223 -0.029 0.000 2.027 381 L HA -0.148 4.192 4.340 0.000 0.000 0.206 381 L C 3.107 180.020 176.870 0.071 0.000 1.074 381 L CA 1.057 55.886 54.840 -0.018 0.000 0.745 381 L CB -0.588 41.398 42.059 -0.122 0.000 0.898 381 L HN 0.410 nan 8.230 nan 0.000 0.433 382 A N -0.411 122.431 122.820 0.038 0.000 1.940 382 A HA -0.222 4.098 4.320 0.000 0.000 0.219 382 A C 2.347 179.962 177.584 0.052 0.000 1.176 382 A CA 2.462 54.523 52.037 0.040 0.000 0.631 382 A CB -0.925 18.097 19.000 0.037 0.000 0.814 382 A HN 0.403 nan 8.150 nan 0.000 0.446 383 T N -0.932 113.669 114.554 0.078 0.000 2.821 383 T HA -0.084 4.267 4.350 0.000 0.000 0.267 383 T C 1.572 176.326 174.700 0.091 0.000 1.046 383 T CA 1.367 63.518 62.100 0.086 0.000 1.139 383 T CB -0.360 68.569 68.868 0.102 0.000 0.871 383 T HN 0.511 nan 8.240 nan 0.000 0.454 384 F N 2.498 122.422 119.950 -0.043 0.000 2.126 384 F HA -0.081 4.446 4.527 0.000 0.000 0.299 384 F C 2.249 178.026 175.800 -0.039 0.000 1.096 384 F CA 1.218 59.179 58.000 -0.064 0.000 1.255 384 F CB -0.320 38.630 39.000 -0.084 0.000 0.997 384 F HN -0.053 nan 8.300 nan 0.000 0.479 385 R N 0.045 120.396 120.500 -0.247 0.000 2.073 385 R HA -0.106 4.234 4.340 0.000 0.000 0.234 385 R C 2.434 178.600 176.300 -0.223 0.000 1.134 385 R CA 1.759 57.664 56.100 -0.326 0.000 0.952 385 R CB -0.391 29.829 30.300 -0.133 0.000 0.850 385 R HN 0.261 nan 8.270 nan 0.000 0.433 386 R N 0.205 120.641 120.500 -0.106 0.000 2.083 386 R HA -0.162 4.178 4.340 0.000 0.000 0.237 386 R C 2.166 178.423 176.300 -0.072 0.000 1.137 386 R CA 1.340 57.405 56.100 -0.057 0.000 0.951 386 R CB -0.567 29.733 30.300 0.000 0.000 0.851 386 R HN 0.086 nan 8.270 nan 0.000 0.434 387 L N 1.141 122.315 121.223 -0.082 0.000 2.042 387 L HA -0.200 4.141 4.340 0.000 0.000 0.210 387 L C 2.283 179.092 176.870 -0.103 0.000 1.076 387 L CA 1.704 56.505 54.840 -0.065 0.000 0.749 387 L CB -0.644 41.401 42.059 -0.023 0.000 0.893 387 L HN 0.147 nan 8.230 nan 0.000 0.432 388 Q N -0.091 119.561 119.800 -0.247 0.000 2.541 388 Q HA 0.160 4.500 4.340 0.000 0.000 0.215 388 Q C 1.023 176.939 176.000 -0.140 0.000 0.977 388 Q CA 0.755 56.412 55.803 -0.244 0.000 0.934 388 Q CB -0.267 28.181 28.738 -0.483 0.000 0.988 388 Q HN 0.544 nan 8.270 nan 0.000 0.521 389 G N 0.000 108.736 108.800 -0.107 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925