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 3he3_1_J 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 0.000 174.600 174.900 -0.500 0.000 0.946 29 G CA 0.000 44.904 45.100 -0.326 0.000 0.502 30 F N 1.693 121.706 119.950 0.105 0.000 2.546 30 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 30 F C 0.662 176.526 175.800 0.106 0.000 1.076 30 F CA -0.864 57.204 58.000 0.113 0.000 0.928 30 F CB 2.184 41.259 39.000 0.126 0.000 1.189 30 F HN 0.062 nan 8.300 nan 0.000 0.465 31 D N 0.693 121.262 120.400 0.281 0.000 2.183 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 31 D C -0.440 175.811 176.300 -0.082 0.000 0.969 31 D CA 1.820 55.870 54.000 0.084 0.000 0.842 31 D CB 0.131 41.010 40.800 0.131 0.000 0.957 31 D HN 0.307 nan 8.370 nan 0.000 0.484 32 Y N -0.615 119.841 120.300 0.261 0.000 2.457 32 Y HA 0.380 4.930 4.550 -0.000 0.000 0.343 32 Y C -0.688 175.230 175.900 0.030 0.000 0.994 32 Y CA -1.135 57.073 58.100 0.181 0.000 1.031 32 Y CB 2.054 40.592 38.460 0.129 0.000 1.246 32 Y HN -0.278 nan 8.280 nan 0.000 0.449 33 L N 5.200 126.448 121.223 0.041 0.000 2.294 33 L HA 0.646 4.986 4.340 -0.000 0.000 0.283 33 L C -1.422 175.306 176.870 -0.237 0.000 1.015 33 L CA -0.357 54.305 54.840 -0.296 0.000 0.831 33 L CB 0.381 41.919 42.059 -0.870 0.000 1.217 33 L HN 0.497 nan 8.230 nan 0.000 0.420 34 I N 5.975 126.419 120.570 -0.209 0.000 2.336 34 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 34 I C -0.592 175.374 176.117 -0.250 0.000 0.991 34 I CA -0.936 60.244 61.300 -0.200 0.000 1.227 34 I CB 1.749 39.657 38.000 -0.154 0.000 1.366 34 I HN 0.252 nan 8.210 nan 0.000 0.466 35 V N 5.390 125.126 119.914 -0.297 0.000 2.318 35 V HA 0.722 4.842 4.120 -0.000 0.000 0.271 35 V C 0.451 176.333 176.094 -0.352 0.000 1.030 35 V CA -0.317 61.791 62.300 -0.320 0.000 0.844 35 V CB 0.634 32.217 31.823 -0.401 0.000 1.015 35 V HN 1.090 nan 8.190 nan 0.000 0.460 36 G N 4.165 112.797 108.800 -0.279 0.000 3.367 36 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 36 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 36 G C -0.154 174.601 174.900 -0.240 0.000 1.146 36 G CA -0.280 44.655 45.100 -0.276 0.000 0.913 36 G HN 1.376 nan 8.290 nan 0.000 0.554 37 A N 1.651 124.314 122.820 -0.261 0.000 2.708 37 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 37 A C 1.451 178.827 177.584 -0.347 0.000 1.303 37 A CA 1.176 53.053 52.037 -0.267 0.000 0.949 37 A CB -0.205 18.624 19.000 -0.284 0.000 1.121 37 A HN 2.068 nan 8.150 nan 0.000 0.542 38 G N -1.265 107.375 108.800 -0.266 0.000 2.494 38 G HA2 0.385 4.345 3.960 -0.000 0.000 0.270 38 G HA3 0.385 4.345 3.960 -0.000 0.000 0.270 38 G C 0.619 175.526 174.900 0.011 0.000 1.423 38 G CA -0.447 44.507 45.100 -0.243 0.000 1.055 38 G HN 0.187 nan 8.290 nan 0.000 0.536 39 F N 0.745 120.824 119.950 0.215 0.000 2.095 39 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 39 F C 3.096 178.966 175.800 0.117 0.000 1.104 39 F CA 1.819 59.974 58.000 0.260 0.000 1.232 39 F CB -0.185 38.941 39.000 0.209 0.000 0.987 39 F HN 0.351 nan 8.300 nan 0.000 0.475 40 A N 0.333 123.299 122.820 0.244 0.000 1.849 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 40 A C 2.514 180.123 177.584 0.041 0.000 1.202 40 A CA 2.144 54.250 52.037 0.115 0.000 0.629 40 A CB -1.692 17.341 19.000 0.056 0.000 0.834 40 A HN 0.422 nan 8.150 nan 0.000 0.447 41 G N -1.399 107.388 108.800 -0.021 0.000 2.422 41 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.218 41 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.218 41 G C 1.807 176.677 174.900 -0.051 0.000 1.146 41 G CA 1.348 46.403 45.100 -0.075 0.000 0.769 41 G HN 0.499 nan 8.290 nan 0.000 0.547 42 S N -0.148 115.555 115.700 0.004 0.000 2.371 42 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 42 S C 2.501 177.095 174.600 -0.009 0.000 1.029 42 S CA 0.922 59.129 58.200 0.012 0.000 0.978 42 S CB -0.141 63.151 63.200 0.153 0.000 0.833 42 S HN 0.171 nan 8.310 nan 0.000 0.466 43 V N 1.958 121.909 119.914 0.062 0.000 2.407 43 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 43 V C 2.117 178.176 176.094 -0.058 0.000 1.055 43 V CA 1.479 63.819 62.300 0.067 0.000 1.049 43 V CB -0.598 31.283 31.823 0.097 0.000 0.662 43 V HN 0.386 nan 8.190 nan 0.000 0.455 44 L N -0.242 120.940 121.223 -0.068 0.000 2.109 44 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 44 L C 2.670 179.448 176.870 -0.154 0.000 1.086 44 L CA 1.301 56.070 54.840 -0.118 0.000 0.760 44 L CB -0.660 41.354 42.059 -0.074 0.000 0.910 44 L HN 0.325 nan 8.230 nan 0.000 0.437 45 A N -0.453 122.295 122.820 -0.120 0.000 1.908 45 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 45 A C 2.325 179.842 177.584 -0.111 0.000 1.181 45 A CA 1.866 53.834 52.037 -0.114 0.000 0.627 45 A CB -0.463 18.476 19.000 -0.101 0.000 0.818 45 A HN 0.411 nan 8.150 nan 0.000 0.445 46 E N -0.086 120.041 120.200 -0.122 0.000 2.047 46 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 46 E C 2.210 178.731 176.600 -0.132 0.000 0.987 46 E CA 0.800 57.133 56.400 -0.113 0.000 0.799 46 E CB -0.252 29.359 29.700 -0.147 0.000 0.752 46 E HN 0.420 nan 8.360 nan 0.000 0.449 47 R N 0.206 120.545 120.500 -0.269 0.000 2.073 47 R HA -0.105 4.234 4.340 -0.000 0.000 0.234 47 R C 2.449 178.449 176.300 -0.501 0.000 1.134 47 R CA 0.630 56.337 56.100 -0.654 0.000 0.952 47 R CB -0.847 28.641 30.300 -1.354 0.000 0.850 47 R HN 0.223 nan 8.270 nan 0.000 0.433 48 L N 0.584 121.662 121.223 -0.242 0.000 2.083 48 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 48 L C 2.411 179.318 176.870 0.061 0.000 1.083 48 L CA 1.789 56.644 54.840 0.025 0.000 0.752 48 L CB -1.265 40.701 42.059 -0.155 0.000 0.899 48 L HN 0.139 nan 8.230 nan 0.000 0.433 49 A N -0.997 121.827 122.820 0.006 0.000 1.968 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 49 A C 2.433 180.049 177.584 0.054 0.000 1.169 49 A CA 1.547 53.612 52.037 0.046 0.000 0.638 49 A CB -0.628 18.384 19.000 0.020 0.000 0.812 49 A HN 0.540 nan 8.150 nan 0.000 0.446 50 S N 0.185 115.904 115.700 0.031 0.000 2.453 50 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 50 S C 1.663 176.318 174.600 0.092 0.000 1.005 50 S CA 1.278 59.509 58.200 0.052 0.000 0.949 50 S CB -0.614 62.608 63.200 0.037 0.000 0.774 50 S HN 0.891 nan 8.310 nan 0.000 0.510 51 S N 0.149 115.929 115.700 0.134 0.000 2.614 51 S HA 0.521 4.991 4.470 -0.000 0.000 0.230 51 S C 1.308 175.996 174.600 0.146 0.000 0.952 51 S CA 0.217 58.522 58.200 0.175 0.000 0.949 51 S CB -0.489 62.884 63.200 0.288 0.000 0.786 51 S HN 1.420 nan 8.310 nan 0.000 0.478 52 G N 0.760 109.634 108.800 0.123 0.000 2.141 52 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 52 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 52 G C -0.197 174.785 174.900 0.137 0.000 0.982 52 G CA -0.171 44.996 45.100 0.113 0.000 0.662 52 G HN 0.556 nan 8.290 nan 0.000 0.527 53 Q N 0.200 120.104 119.800 0.174 0.000 2.293 53 Q HA 0.411 4.751 4.340 -0.000 0.000 0.251 53 Q C 0.593 176.729 176.000 0.226 0.000 0.930 53 Q CA -0.257 55.689 55.803 0.237 0.000 0.893 53 Q CB 0.819 29.769 28.738 0.353 0.000 1.215 53 Q HN 0.533 nan 8.270 nan 0.000 0.425 54 R N 0.914 121.566 120.500 0.253 0.000 2.288 54 R HA 0.314 4.654 4.340 -0.000 0.000 0.330 54 R C -0.430 176.110 176.300 0.400 0.000 1.069 54 R CA -0.215 56.067 56.100 0.302 0.000 0.941 54 R CB 0.309 30.770 30.300 0.268 0.000 0.998 54 R HN 0.217 nan 8.270 nan 0.000 0.452 55 V N 5.079 125.159 119.914 0.277 0.000 2.459 55 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 55 V C -0.653 175.362 176.094 -0.132 0.000 1.029 55 V CA -0.908 61.468 62.300 0.127 0.000 0.874 55 V CB 1.753 33.606 31.823 0.050 0.000 0.985 55 V HN 0.470 nan 8.190 nan 0.000 0.438 56 L N 6.733 127.696 121.223 -0.433 0.000 2.316 56 L HA 0.639 4.979 4.340 -0.000 0.000 0.280 56 L C -0.692 175.940 176.870 -0.397 0.000 1.006 56 L CA 0.094 54.502 54.840 -0.719 0.000 0.836 56 L CB 1.108 42.253 42.059 -1.523 0.000 1.221 56 L HN 0.659 nan 8.230 nan 0.000 0.418 57 I N 5.061 125.462 120.570 -0.281 0.000 2.392 57 I HA 0.618 4.787 4.170 -0.000 0.000 0.295 57 I C -1.234 174.754 176.117 -0.215 0.000 0.985 57 I CA -0.561 60.606 61.300 -0.223 0.000 1.221 57 I CB 1.675 39.570 38.000 -0.175 0.000 1.366 57 I HN 0.493 nan 8.210 nan 0.000 0.467 58 V N 7.227 127.018 119.914 -0.207 0.000 2.789 58 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 58 V C -1.312 174.680 176.094 -0.171 0.000 1.073 58 V CA -0.317 61.879 62.300 -0.174 0.000 0.921 58 V CB 2.090 33.822 31.823 -0.152 0.000 1.009 58 V HN 0.806 nan 8.190 nan 0.000 0.426 59 D N 3.396 123.697 120.400 -0.166 0.000 2.859 59 D HA 0.334 4.974 4.640 -0.000 0.000 0.223 59 D C 0.623 176.825 176.300 -0.163 0.000 1.218 59 D CA -0.525 53.361 54.000 -0.189 0.000 0.850 59 D CB 2.377 43.019 40.800 -0.264 0.000 1.656 59 D HN 0.657 nan 8.370 nan 0.000 0.484 60 R N 1.989 122.404 120.500 -0.141 0.000 2.193 60 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 60 R C 0.601 176.815 176.300 -0.142 0.000 1.055 60 R CA 0.140 56.175 56.100 -0.108 0.000 0.995 60 R CB 0.206 30.467 30.300 -0.066 0.000 0.893 60 R HN 0.110 nan 8.270 nan 0.000 0.459 61 R N 1.641 122.002 120.500 -0.233 0.000 2.637 61 R HA 0.118 4.458 4.340 -0.000 0.000 0.269 61 R C -1.743 174.370 176.300 -0.312 0.000 1.089 61 R CA -1.590 54.324 56.100 -0.311 0.000 1.177 61 R CB 0.319 30.267 30.300 -0.586 0.000 1.091 61 R HN 0.067 nan 8.270 nan 0.000 0.540 62 P HA 0.035 nan 4.420 nan 0.000 0.256 62 P C -1.259 175.948 177.300 -0.155 0.000 1.384 62 P CA 0.462 63.476 63.100 -0.144 0.000 0.879 62 P CB 0.064 31.738 31.700 -0.044 0.000 1.403 63 H N -1.495 117.395 119.070 -0.299 0.000 3.017 63 H HA 0.564 5.119 4.556 -0.000 0.000 0.346 63 H C 0.027 175.114 175.328 -0.402 0.000 1.286 63 H CA -1.284 54.513 56.048 -0.419 0.000 1.120 63 H CB 0.285 29.514 29.762 -0.889 0.000 1.860 63 H HN -0.173 nan 8.280 nan 0.000 0.542 64 I N -1.614 118.831 120.570 -0.208 0.000 3.244 64 I HA 0.692 4.862 4.170 -0.000 0.000 0.314 64 I C 1.175 177.074 176.117 -0.363 0.000 1.043 64 I CA -0.338 60.782 61.300 -0.299 0.000 1.099 64 I CB 0.907 38.765 38.000 -0.236 0.000 1.449 64 I HN 1.103 nan 8.210 nan 0.000 0.625 65 G N 0.591 108.875 108.800 -0.860 0.000 2.217 65 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.246 65 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.246 65 G C 0.944 175.392 174.900 -0.754 0.000 0.990 65 G CA 0.251 44.453 45.100 -1.498 0.000 0.627 65 G HN 2.121 nan 8.290 nan 0.000 0.522 66 G N 0.785 109.325 108.800 -0.434 0.000 2.594 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.297 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.297 66 G C 0.922 175.651 174.900 -0.284 0.000 1.273 66 G CA 0.960 45.867 45.100 -0.321 0.000 0.974 66 G HN 1.191 nan 8.290 nan 0.000 0.552 67 N N 0.620 119.140 118.700 -0.300 0.000 2.132 67 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 67 N C 2.263 177.532 175.510 -0.402 0.000 1.015 67 N CA 2.373 55.247 53.050 -0.292 0.000 0.864 67 N CB -0.606 37.914 38.487 0.054 0.000 1.006 67 N HN 1.125 nan 8.380 nan 0.000 0.430 68 A N -0.686 121.835 122.820 -0.498 0.000 2.278 68 A HA 0.013 4.332 4.320 -0.000 0.000 0.212 68 A C 0.271 177.540 177.584 -0.526 0.000 1.213 68 A CA -0.427 51.075 52.037 -0.892 0.000 0.840 68 A CB -0.686 17.981 19.000 -0.555 0.000 0.866 68 A HN 0.349 nan 8.150 nan 0.000 0.489 69 Y N 2.393 122.479 120.300 -0.356 0.000 2.610 69 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 69 Y C -0.058 175.710 175.900 -0.220 0.000 1.201 69 Y CA -0.457 57.505 58.100 -0.230 0.000 1.465 69 Y CB 0.386 38.743 38.460 -0.172 0.000 1.283 69 Y HN 0.510 nan 8.280 nan 0.000 0.563 70 D N 4.314 124.236 120.400 -0.797 0.000 2.493 70 D HA 0.620 5.260 4.640 -0.000 0.000 0.239 70 D C -0.968 174.743 176.300 -0.981 0.000 1.049 70 D CA -0.470 53.108 54.000 -0.704 0.000 1.008 70 D CB 1.212 41.914 40.800 -0.163 0.000 1.398 70 D HN 0.808 nan 8.370 nan 0.000 0.513 71 C N -2.745 116.146 119.300 -0.682 0.000 3.259 71 C HA 0.655 5.115 4.460 -0.000 0.000 0.344 71 C C -1.624 173.095 174.990 -0.452 0.000 1.401 71 C CA -1.161 57.562 59.018 -0.491 0.000 1.219 71 C CB -0.180 27.311 27.740 -0.415 0.000 1.521 71 C HN 0.624 nan 8.230 nan 0.000 0.455 72 Y N 2.145 122.322 120.300 -0.206 0.000 2.320 72 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 72 Y C 0.918 176.726 175.900 -0.154 0.000 1.055 72 Y CA 0.567 58.569 58.100 -0.164 0.000 1.143 72 Y CB 0.990 39.387 38.460 -0.104 0.000 1.193 72 Y HN 0.869 nan 8.280 nan 0.000 0.477 73 D N -0.131 120.240 120.400 -0.049 0.000 2.478 73 D HA 0.033 4.673 4.640 -0.000 0.000 0.274 73 D C 0.273 176.567 176.300 -0.011 0.000 1.234 73 D CA -0.329 53.628 54.000 -0.073 0.000 1.069 73 D CB 0.404 41.127 40.800 -0.128 0.000 1.113 73 D HN 0.394 nan 8.370 nan 0.000 0.571 74 D N -1.124 119.262 120.400 -0.023 0.000 2.309 74 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 74 D C 1.312 177.627 176.300 0.024 0.000 0.968 74 D CA 1.359 55.359 54.000 0.000 0.000 0.882 74 D CB -0.249 40.547 40.800 -0.007 0.000 0.918 74 D HN 0.501 nan 8.370 nan 0.000 0.503 75 A N -0.740 122.091 122.820 0.018 0.000 2.348 75 A HA 0.500 4.820 4.320 -0.000 0.000 0.224 75 A C 1.645 179.310 177.584 0.135 0.000 1.227 75 A CA 0.671 52.741 52.037 0.055 0.000 0.885 75 A CB 0.140 19.136 19.000 -0.007 0.000 0.933 75 A HN 0.167 nan 8.150 nan 0.000 0.506 76 G N -0.988 107.883 108.800 0.118 0.000 2.137 76 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.237 76 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.237 76 G C 0.020 175.056 174.900 0.227 0.000 1.002 76 G CA 0.170 45.408 45.100 0.229 0.000 0.702 76 G HN 0.796 nan 8.290 nan 0.000 0.515 77 V N 0.945 120.822 119.914 -0.061 0.000 2.427 77 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 77 V C 0.670 176.587 176.094 -0.295 0.000 1.034 77 V CA -0.918 61.240 62.300 -0.237 0.000 0.893 77 V CB 1.702 33.299 31.823 -0.377 0.000 0.982 77 V HN 0.424 nan 8.190 nan 0.000 0.452 78 L N 7.588 128.520 121.223 -0.484 0.000 2.361 78 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 78 L C -0.208 176.276 176.870 -0.643 0.000 1.113 78 L CA 0.690 55.032 54.840 -0.832 0.000 0.849 78 L CB -0.007 41.551 42.059 -0.835 0.000 1.155 78 L HN 0.653 nan 8.230 nan 0.000 0.452 79 I N 0.785 120.901 120.570 -0.757 0.000 3.108 79 I HA 0.539 4.709 4.170 -0.000 0.000 0.312 79 I C -1.084 174.409 176.117 -1.041 0.000 1.095 79 I CA -0.916 59.643 61.300 -1.235 0.000 1.000 79 I CB 2.166 39.639 38.000 -0.877 0.000 1.229 79 I HN 0.570 nan 8.210 nan 0.000 0.454 80 H N 1.941 120.166 119.070 -1.409 0.000 2.595 80 H HA 0.325 4.881 4.556 -0.000 0.000 0.313 80 H C -2.177 172.909 175.328 -0.404 0.000 1.023 80 H CA -1.953 53.723 56.048 -0.620 0.000 1.218 80 H CB 1.307 30.945 29.762 -0.208 0.000 1.403 80 H HN 0.419 nan 8.280 nan 0.000 0.477 81 P HA -0.124 nan 4.420 nan 0.000 0.239 81 P C -0.377 176.448 177.300 -0.792 0.000 1.184 81 P CA 1.202 63.973 63.100 -0.549 0.000 0.760 81 P CB 0.066 31.326 31.700 -0.733 0.000 0.884 82 Y N -1.017 119.049 120.300 -0.389 0.000 2.713 82 Y HA 0.509 5.059 4.550 -0.000 0.000 0.269 82 Y C 1.231 176.710 175.900 -0.702 0.000 1.106 82 Y CA -0.390 57.229 58.100 -0.803 0.000 1.174 82 Y CB 0.313 38.616 38.460 -0.261 0.000 1.186 82 Y HN -0.099 nan 8.280 nan 0.000 0.555 83 G N 1.721 110.270 108.800 -0.417 0.000 2.712 83 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 83 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 83 G C -3.040 172.140 174.900 0.467 0.000 1.321 83 G CA -1.445 43.729 45.100 0.124 0.000 0.813 83 G HN -0.002 nan 8.290 nan 0.000 0.599 84 P HA 0.187 nan 4.420 nan 0.000 0.265 84 P C -0.603 176.959 177.300 0.435 0.000 1.222 84 P CA 0.457 63.878 63.100 0.535 0.000 0.767 84 P CB 0.237 32.049 31.700 0.187 0.000 0.801 85 H N 3.278 122.635 119.070 0.478 0.000 2.623 85 H HA 0.421 4.977 4.556 -0.000 0.000 0.299 85 H C 0.004 175.587 175.328 0.425 0.000 1.052 85 H CA -0.338 55.864 56.048 0.257 0.000 1.231 85 H CB 0.144 29.829 29.762 -0.127 0.000 1.389 85 H HN 0.263 nan 8.280 nan 0.000 0.469 86 I N 3.741 124.553 120.570 0.404 0.000 2.339 86 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 86 I C -0.306 176.064 176.117 0.421 0.000 0.994 86 I CA -0.514 61.031 61.300 0.409 0.000 1.191 86 I CB 0.482 38.610 38.000 0.214 0.000 1.343 86 I HN 0.407 nan 8.210 nan 0.000 0.458 87 F N 7.272 127.451 119.950 0.382 0.000 2.412 87 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 87 F C 0.131 176.024 175.800 0.156 0.000 1.102 87 F CA 0.201 58.371 58.000 0.283 0.000 1.196 87 F CB 0.246 39.497 39.000 0.418 0.000 1.144 87 F HN 0.680 nan 8.300 nan 0.000 0.541 88 H N 1.251 119.786 119.070 -0.893 0.000 3.085 88 H HA 0.603 5.159 4.556 -0.000 0.000 0.356 88 H C -1.242 173.643 175.328 -0.738 0.000 1.178 88 H CA -1.020 54.621 56.048 -0.679 0.000 1.214 88 H CB 1.778 31.070 29.762 -0.782 0.000 1.881 88 H HN 0.625 nan 8.280 nan 0.000 0.538 89 T N 0.962 115.281 114.554 -0.392 0.000 2.893 89 T HA 0.236 4.586 4.350 -0.000 0.000 0.337 89 T C -0.697 173.999 174.700 -0.006 0.000 1.587 89 T CA -0.770 61.169 62.100 -0.268 0.000 1.066 89 T CB 1.364 70.075 68.868 -0.262 0.000 1.414 89 T HN 0.761 nan 8.240 nan 0.000 0.488 90 N N 1.040 119.745 118.700 0.008 0.000 2.254 90 N HA 0.113 4.853 4.740 -0.000 0.000 0.190 90 N C 0.341 175.946 175.510 0.159 0.000 1.107 90 N CA 0.053 53.142 53.050 0.065 0.000 0.869 90 N CB 0.807 39.294 38.487 -0.001 0.000 0.983 90 N HN 0.514 nan 8.380 nan 0.000 0.487 91 S N 1.344 117.104 115.700 0.100 0.000 2.414 91 S HA 0.090 4.560 4.470 -0.000 0.000 0.290 91 S C 1.315 175.944 174.600 0.048 0.000 1.160 91 S CA -0.433 57.810 58.200 0.072 0.000 1.069 91 S CB 0.798 64.007 63.200 0.015 0.000 1.012 91 S HN 0.176 nan 8.310 nan 0.000 0.510 92 K N 3.834 124.282 120.400 0.079 0.000 2.152 92 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 92 K C 0.776 177.341 176.600 -0.060 0.000 1.048 92 K CA 1.864 58.103 56.287 -0.080 0.000 0.933 92 K CB -0.073 32.479 32.500 0.087 0.000 0.721 92 K HN 0.597 nan 8.250 nan 0.000 0.447 93 D N 0.185 120.591 120.400 0.009 0.000 2.117 93 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 93 D C 1.945 178.285 176.300 0.066 0.000 0.982 93 D CA 0.975 54.995 54.000 0.033 0.000 0.828 93 D CB -0.083 40.735 40.800 0.030 0.000 0.967 93 D HN 0.042 nan 8.370 nan 0.000 0.464 94 V N 0.666 120.621 119.914 0.069 0.000 2.358 94 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 94 V C 2.161 178.376 176.094 0.202 0.000 1.047 94 V CA 1.161 63.545 62.300 0.141 0.000 1.035 94 V CB -0.546 31.349 31.823 0.119 0.000 0.658 94 V HN 0.112 nan 8.190 nan 0.000 0.452 95 F N 0.875 120.781 119.950 -0.073 0.000 2.171 95 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 95 F C 2.387 178.121 175.800 -0.110 0.000 1.090 95 F CA 1.926 59.811 58.000 -0.192 0.000 1.293 95 F CB 0.076 38.676 39.000 -0.668 0.000 1.013 95 F HN 0.196 nan 8.300 nan 0.000 0.486 96 E N -1.267 118.898 120.200 -0.058 0.000 2.158 96 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 96 E C 1.807 178.372 176.600 -0.058 0.000 0.982 96 E CA 0.963 57.315 56.400 -0.079 0.000 0.823 96 E CB -0.352 29.338 29.700 -0.016 0.000 0.766 96 E HN 0.602 nan 8.360 nan 0.000 0.468 97 Y N 1.110 121.367 120.300 -0.071 0.000 2.145 97 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 97 Y C 1.855 177.727 175.900 -0.047 0.000 1.145 97 Y CA 1.134 59.208 58.100 -0.043 0.000 1.148 97 Y CB -0.110 38.375 38.460 0.042 0.000 0.981 97 Y HN -0.015 nan 8.280 nan 0.000 0.507 98 L N -0.133 121.079 121.223 -0.018 0.000 2.141 98 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 98 L C 2.483 179.235 176.870 -0.197 0.000 1.094 98 L CA 1.669 56.487 54.840 -0.037 0.000 0.763 98 L CB -1.443 40.691 42.059 0.124 0.000 0.908 98 L HN 0.188 nan 8.230 nan 0.000 0.437 99 S N -0.713 114.874 115.700 -0.188 0.000 2.465 99 S HA -0.146 4.324 4.470 -0.000 0.000 0.241 99 S C 1.883 176.245 174.600 -0.397 0.000 1.000 99 S CA 0.731 58.824 58.200 -0.178 0.000 0.964 99 S CB -0.235 62.890 63.200 -0.124 0.000 0.763 99 S HN 0.449 nan 8.310 nan 0.000 0.512 100 R N -0.366 119.720 120.500 -0.689 0.000 2.276 100 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 100 R C 0.513 176.171 176.300 -1.069 0.000 1.017 100 R CA 0.828 56.347 56.100 -0.969 0.000 1.010 100 R CB -0.099 29.379 30.300 -1.369 0.000 0.900 100 R HN 0.464 nan 8.270 nan 0.000 0.469 101 F N -1.421 118.317 119.950 -0.352 0.000 2.746 101 F HA 0.291 4.818 4.527 -0.000 0.000 0.320 101 F C 0.395 175.966 175.800 -0.381 0.000 1.097 101 F CA -0.428 57.368 58.000 -0.341 0.000 1.195 101 F CB 1.335 40.112 39.000 -0.372 0.000 1.056 101 F HN -0.245 nan 8.300 nan 0.000 0.562 102 T N -0.266 114.060 114.554 -0.381 0.000 2.893 102 T HA 0.272 4.622 4.350 -0.000 0.000 0.337 102 T C -1.174 173.105 174.700 -0.701 0.000 1.587 102 T CA -0.511 61.266 62.100 -0.537 0.000 1.066 102 T CB 1.586 69.997 68.868 -0.761 0.000 1.414 102 T HN 0.060 nan 8.240 nan 0.000 0.488 103 E N 0.906 120.763 120.200 -0.572 0.000 2.330 103 E HA 0.593 4.943 4.350 -0.000 0.000 0.256 103 E C -1.057 175.120 176.600 -0.705 0.000 1.146 103 E CA -0.549 55.557 56.400 -0.490 0.000 0.945 103 E CB 0.936 30.499 29.700 -0.228 0.000 1.182 103 E HN 0.493 nan 8.360 nan 0.000 0.480 104 W N 0.376 121.617 121.300 -0.097 0.000 2.844 104 W HA 0.422 5.081 4.660 -0.000 0.000 0.340 104 W C -0.329 176.186 176.519 -0.006 0.000 1.093 104 W CA -0.763 56.561 57.345 -0.035 0.000 1.212 104 W CB 1.184 30.702 29.460 0.097 0.000 1.422 104 W HN 0.131 nan 8.180 nan 0.000 0.515 105 R N 3.327 123.984 120.500 0.261 0.000 2.265 105 R HA 0.409 4.748 4.340 -0.000 0.000 0.328 105 R C -2.576 173.897 176.300 0.288 0.000 0.969 105 R CA -1.791 54.424 56.100 0.192 0.000 0.832 105 R CB 1.070 31.421 30.300 0.085 0.000 1.139 105 R HN 0.104 nan 8.270 nan 0.000 0.457 106 P HA -0.036 nan 4.420 nan 0.000 0.265 106 P C -1.608 175.890 177.300 0.330 0.000 1.193 106 P CA 0.383 63.634 63.100 0.251 0.000 0.765 106 P CB 0.166 31.968 31.700 0.171 0.000 0.823 107 Y N 1.507 121.906 120.300 0.165 0.000 2.333 107 Y HA 0.241 4.791 4.550 -0.000 0.000 0.319 107 Y C -1.440 174.575 175.900 0.191 0.000 1.200 107 Y CA -0.512 57.695 58.100 0.178 0.000 1.084 107 Y CB 1.503 40.088 38.460 0.208 0.000 1.268 107 Y HN 0.305 nan 8.280 nan 0.000 0.422 108 Q N 5.334 124.930 119.800 -0.339 0.000 2.425 108 Q HA 0.198 4.538 4.340 -0.000 0.000 0.254 108 Q C -1.083 174.600 176.000 -0.528 0.000 1.032 108 Q CA -0.944 54.677 55.803 -0.303 0.000 0.798 108 Q CB 1.046 29.721 28.738 -0.105 0.000 1.210 108 Q HN 0.662 nan 8.270 nan 0.000 0.491 109 H N 2.576 121.267 119.070 -0.632 0.000 3.001 109 H HA 0.094 4.650 4.556 -0.000 0.000 0.334 109 H C -0.667 174.560 175.328 -0.169 0.000 1.034 109 H CA 0.829 56.630 56.048 -0.413 0.000 1.420 109 H CB 0.446 30.255 29.762 0.078 0.000 1.405 109 H HN 0.393 nan 8.280 nan 0.000 0.593 110 R N 3.838 124.027 120.500 -0.519 0.000 2.483 110 R HA 0.379 4.719 4.340 -0.000 0.000 0.303 110 R C -1.297 174.654 176.300 -0.583 0.000 0.987 110 R CA -0.857 54.991 56.100 -0.421 0.000 0.881 110 R CB 1.696 31.861 30.300 -0.223 0.000 1.177 110 R HN 0.314 nan 8.270 nan 0.000 0.451 111 V N 4.574 124.167 119.914 -0.534 0.000 2.532 111 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 111 V C -0.444 175.481 176.094 -0.282 0.000 1.041 111 V CA -0.827 61.171 62.300 -0.504 0.000 0.926 111 V CB 1.640 33.028 31.823 -0.725 0.000 0.992 111 V HN 0.442 nan 8.190 nan 0.000 0.457 112 L N 3.395 124.464 121.223 -0.257 0.000 2.346 112 L HA 0.838 5.178 4.340 -0.000 0.000 0.274 112 L C 0.199 176.958 176.870 -0.185 0.000 1.007 112 L CA -0.519 54.211 54.840 -0.184 0.000 0.818 112 L CB 1.646 43.601 42.059 -0.174 0.000 1.284 112 L HN 0.795 nan 8.230 nan 0.000 0.424 113 A N 1.522 124.275 122.820 -0.111 0.000 2.318 113 A HA 0.622 4.942 4.320 -0.000 0.000 0.324 113 A C -0.242 177.256 177.584 -0.144 0.000 1.170 113 A CA -0.415 51.557 52.037 -0.108 0.000 0.810 113 A CB 0.993 20.036 19.000 0.071 0.000 1.198 113 A HN 0.581 nan 8.150 nan 0.000 0.484 114 S N 1.809 117.352 115.700 -0.262 0.000 2.405 114 S HA 0.497 4.967 4.470 -0.000 0.000 0.291 114 S C -0.548 173.963 174.600 -0.148 0.000 1.137 114 S CA -0.188 57.891 58.200 -0.202 0.000 1.061 114 S CB -0.588 62.453 63.200 -0.265 0.000 1.001 114 S HN 0.678 nan 8.310 nan 0.000 0.507 115 V N 4.850 124.669 119.914 -0.158 0.000 2.760 115 V HA 0.355 4.475 4.120 -0.000 0.000 0.309 115 V C -0.484 175.520 176.094 -0.151 0.000 1.077 115 V CA -0.946 61.212 62.300 -0.237 0.000 0.910 115 V CB 1.945 33.460 31.823 -0.514 0.000 1.008 115 V HN 0.828 nan 8.190 nan 0.000 0.424 116 D N 3.450 123.775 120.400 -0.126 0.000 2.701 116 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 116 D C 1.308 177.580 176.300 -0.047 0.000 1.155 116 D CA 1.896 55.850 54.000 -0.077 0.000 0.649 116 D CB -0.989 39.763 40.800 -0.080 0.000 1.050 116 D HN 1.584 nan 8.370 nan 0.000 0.425 117 G N -0.320 108.461 108.800 -0.031 0.000 2.225 117 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 117 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 117 G C 0.119 175.013 174.900 -0.011 0.000 1.024 117 G CA 0.891 45.987 45.100 -0.005 0.000 0.784 117 G HN 0.550 nan 8.290 nan 0.000 0.507 118 Q N -1.434 118.348 119.800 -0.030 0.000 2.451 118 Q HA 0.715 5.055 4.340 -0.000 0.000 0.281 118 Q C -0.247 175.728 176.000 -0.042 0.000 1.099 118 Q CA -1.027 54.758 55.803 -0.030 0.000 0.806 118 Q CB 1.974 30.692 28.738 -0.033 0.000 1.419 118 Q HN 0.209 nan 8.270 nan 0.000 0.427 119 L N 2.568 123.766 121.223 -0.042 0.000 2.287 119 L HA 0.338 4.678 4.340 -0.000 0.000 0.280 119 L C -1.171 175.673 176.870 -0.044 0.000 1.055 119 L CA -0.537 54.266 54.840 -0.062 0.000 0.863 119 L CB 0.207 42.222 42.059 -0.072 0.000 1.245 119 L HN 0.261 nan 8.230 nan 0.000 0.432 120 L N 5.098 126.313 121.223 -0.013 0.000 2.344 120 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 120 L C -2.110 174.759 176.870 -0.002 0.000 1.035 120 L CA -2.480 52.373 54.840 0.020 0.000 0.807 120 L CB 0.934 43.066 42.059 0.121 0.000 1.237 120 L HN 0.190 nan 8.230 nan 0.000 0.442 121 P HA 0.249 nan 4.420 nan 0.000 0.268 121 P C -0.936 176.293 177.300 -0.119 0.000 1.204 121 P CA 0.079 63.128 63.100 -0.086 0.000 0.768 121 P CB 0.676 32.321 31.700 -0.092 0.000 0.842 122 I N 4.749 125.251 120.570 -0.114 0.000 2.533 122 I HA 0.480 4.649 4.170 -0.000 0.000 0.290 122 I C -2.665 173.406 176.117 -0.077 0.000 1.056 122 I CA -3.304 57.908 61.300 -0.146 0.000 1.057 122 I CB 2.080 40.003 38.000 -0.128 0.000 1.240 122 I HN 0.195 nan 8.210 nan 0.000 0.423 123 P HA 0.145 nan 4.420 nan 0.000 0.269 123 P C -0.654 176.515 177.300 -0.218 0.000 1.211 123 P CA 0.121 63.089 63.100 -0.219 0.000 0.781 123 P CB 0.309 31.868 31.700 -0.235 0.000 0.877 124 I N 1.977 122.400 120.570 -0.244 0.000 2.598 124 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 124 I C 1.105 177.165 176.117 -0.095 0.000 1.140 124 I CA 0.383 61.529 61.300 -0.258 0.000 1.420 124 I CB -0.223 37.609 38.000 -0.280 0.000 1.387 124 I HN 0.489 nan 8.210 nan 0.000 0.553 125 N N 5.904 124.569 118.700 -0.058 0.000 3.283 125 N HA 0.291 5.031 4.740 -0.000 0.000 0.338 125 N C 0.390 175.912 175.510 0.020 0.000 1.517 125 N CA -0.905 52.145 53.050 0.000 0.000 0.733 125 N CB 0.512 38.968 38.487 -0.052 0.000 1.797 125 N HN 0.439 nan 8.380 nan 0.000 0.637 126 L N -0.350 120.861 121.223 -0.021 0.000 2.079 126 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 126 L C 0.614 177.439 176.870 -0.076 0.000 1.081 126 L CA 2.027 56.824 54.840 -0.070 0.000 0.752 126 L CB -0.381 41.620 42.059 -0.097 0.000 0.896 126 L HN 0.520 nan 8.230 nan 0.000 0.433 127 D N -1.024 119.336 120.400 -0.066 0.000 2.149 127 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 127 D C 2.025 178.290 176.300 -0.059 0.000 0.972 127 D CA 1.527 55.489 54.000 -0.064 0.000 0.835 127 D CB 0.001 40.765 40.800 -0.060 0.000 0.966 127 D HN 0.347 nan 8.370 nan 0.000 0.476 128 T N 0.781 115.300 114.554 -0.058 0.000 2.684 128 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 128 T C 2.306 176.976 174.700 -0.051 0.000 1.036 128 T CA 0.874 62.943 62.100 -0.052 0.000 1.148 128 T CB -0.400 68.398 68.868 -0.117 0.000 0.863 128 T HN -0.026 nan 8.240 nan 0.000 0.436 129 V N 2.488 122.377 119.914 -0.041 0.000 2.270 129 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 129 V C 2.523 178.558 176.094 -0.099 0.000 1.043 129 V CA 1.541 63.807 62.300 -0.057 0.000 1.014 129 V CB -0.640 31.132 31.823 -0.085 0.000 0.645 129 V HN 0.433 nan 8.190 nan 0.000 0.447 130 N N 0.348 118.986 118.700 -0.103 0.000 2.104 130 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 130 N C 1.985 177.460 175.510 -0.058 0.000 1.024 130 N CA 1.479 54.478 53.050 -0.084 0.000 0.853 130 N CB -0.341 38.096 38.487 -0.084 0.000 1.008 130 N HN 0.483 nan 8.380 nan 0.000 0.424 131 R N 0.127 120.588 120.500 -0.064 0.000 2.115 131 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 131 R C 2.029 178.286 176.300 -0.072 0.000 1.100 131 R CA 0.471 56.539 56.100 -0.053 0.000 0.980 131 R CB -0.286 29.987 30.300 -0.045 0.000 0.875 131 R HN 0.120 nan 8.270 nan 0.000 0.445 132 L N -0.569 120.569 121.223 -0.141 0.000 2.109 132 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 132 L C 1.039 177.749 176.870 -0.268 0.000 1.086 132 L CA 1.740 56.426 54.840 -0.257 0.000 0.760 132 L CB -0.003 41.803 42.059 -0.422 0.000 0.910 132 L HN 0.076 nan 8.230 nan 0.000 0.437 133 Y N -0.511 119.789 120.300 -0.000 0.000 2.467 133 Y HA 0.484 5.034 4.550 -0.000 0.000 0.250 133 Y C 1.670 177.553 175.900 -0.028 0.000 1.155 133 Y CA -0.390 57.704 58.100 -0.010 0.000 1.249 133 Y CB -0.175 38.266 38.460 -0.033 0.000 1.146 133 Y HN 0.144 nan 8.280 nan 0.000 0.524 134 G N 1.127 109.973 108.800 0.077 0.000 2.198 134 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 134 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 134 G C -0.038 174.873 174.900 0.018 0.000 1.042 134 G CA 0.220 45.340 45.100 0.035 0.000 0.791 134 G HN 0.276 nan 8.290 nan 0.000 0.502 135 L N -0.882 120.343 121.223 0.003 0.000 2.448 135 L HA 0.531 4.871 4.340 -0.000 0.000 0.258 135 L C 1.077 177.913 176.870 -0.057 0.000 1.104 135 L CA -0.949 53.864 54.840 -0.044 0.000 0.800 135 L CB 0.682 42.674 42.059 -0.111 0.000 1.241 135 L HN 0.066 nan 8.230 nan 0.000 0.472 136 N N 0.830 119.490 118.700 -0.066 0.000 2.517 136 N HA 0.283 5.022 4.740 -0.000 0.000 0.285 136 N C -0.695 174.774 175.510 -0.069 0.000 1.528 136 N CA -0.107 52.908 53.050 -0.058 0.000 0.892 136 N CB 0.652 39.117 38.487 -0.036 0.000 1.356 136 N HN 0.391 nan 8.380 nan 0.000 0.495 137 L N 1.361 122.519 121.223 -0.108 0.000 2.483 137 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 137 L C 1.476 178.291 176.870 -0.091 0.000 1.213 137 L CA 0.450 55.222 54.840 -0.113 0.000 0.843 137 L CB 0.283 42.224 42.059 -0.197 0.000 1.107 137 L HN 0.161 nan 8.230 nan 0.000 0.487 138 T N -1.607 112.913 114.554 -0.056 0.000 2.902 138 T HA 0.177 4.527 4.350 -0.000 0.000 0.280 138 T C 1.134 175.758 174.700 -0.126 0.000 0.992 138 T CA -0.621 61.444 62.100 -0.057 0.000 1.015 138 T CB 1.553 70.448 68.868 0.045 0.000 1.044 138 T HN 0.542 nan 8.240 nan 0.000 0.520 139 S N 0.323 115.870 115.700 -0.256 0.000 2.387 139 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 139 S C 1.447 175.856 174.600 -0.318 0.000 1.035 139 S CA 1.362 59.351 58.200 -0.351 0.000 1.014 139 S CB -0.726 62.167 63.200 -0.512 0.000 0.836 139 S HN 0.683 nan 8.310 nan 0.000 0.466 140 F N 1.584 121.518 119.950 -0.026 0.000 2.206 140 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 140 F C 2.628 178.415 175.800 -0.022 0.000 1.090 140 F CA 0.651 58.641 58.000 -0.016 0.000 1.323 140 F CB -0.771 38.221 39.000 -0.013 0.000 1.028 140 F HN 0.174 nan 8.300 nan 0.000 0.492 141 Q N -0.207 119.667 119.800 0.123 0.000 2.079 141 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 141 Q C 2.485 178.477 176.000 -0.012 0.000 0.974 141 Q CA 1.371 57.206 55.803 0.052 0.000 0.840 141 Q CB -0.560 28.191 28.738 0.021 0.000 0.898 141 Q HN 0.301 nan 8.270 nan 0.000 0.430 142 V N 1.058 120.903 119.914 -0.115 0.000 2.594 142 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 142 V C 2.030 177.950 176.094 -0.291 0.000 1.069 142 V CA 1.883 64.011 62.300 -0.287 0.000 1.082 142 V CB -0.217 31.359 31.823 -0.412 0.000 0.680 142 V HN 0.393 nan 8.190 nan 0.000 0.469 143 E N -0.311 119.849 120.200 -0.067 0.000 2.072 143 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 143 E C 2.089 178.750 176.600 0.101 0.000 0.985 143 E CA 1.623 58.071 56.400 0.080 0.000 0.801 143 E CB -0.071 29.691 29.700 0.104 0.000 0.750 143 E HN 0.781 nan 8.360 nan 0.000 0.452 144 E N -0.020 120.226 120.200 0.076 0.000 2.051 144 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 144 E C 1.910 178.556 176.600 0.076 0.000 0.991 144 E CA 1.187 57.632 56.400 0.074 0.000 0.799 144 E CB -0.330 29.411 29.700 0.068 0.000 0.748 144 E HN 0.282 nan 8.360 nan 0.000 0.449 145 F N 1.206 121.103 119.950 -0.088 0.000 2.091 145 F HA -0.277 4.249 4.527 -0.000 0.000 0.299 145 F C 1.874 177.677 175.800 0.005 0.000 1.103 145 F CA 1.433 59.373 58.000 -0.099 0.000 1.228 145 F CB -0.220 38.655 39.000 -0.208 0.000 0.984 145 F HN -0.093 nan 8.300 nan 0.000 0.477 146 F N 0.963 120.951 119.950 0.062 0.000 2.091 146 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 146 F C 2.691 178.412 175.800 -0.131 0.000 1.103 146 F CA 1.053 59.017 58.000 -0.060 0.000 1.228 146 F CB -1.783 37.250 39.000 0.055 0.000 0.984 146 F HN 0.115 nan 8.300 nan 0.000 0.477 147 A N -0.276 122.615 122.820 0.118 0.000 1.972 147 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 147 A C 2.357 179.918 177.584 -0.037 0.000 1.169 147 A CA 1.956 54.013 52.037 0.034 0.000 0.635 147 A CB -1.101 17.923 19.000 0.041 0.000 0.810 147 A HN 0.421 nan 8.150 nan 0.000 0.446 148 S N -0.331 115.313 115.700 -0.092 0.000 2.453 148 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 148 S C 1.415 175.908 174.600 -0.177 0.000 1.005 148 S CA 1.311 59.434 58.200 -0.129 0.000 0.949 148 S CB -0.557 62.559 63.200 -0.139 0.000 0.774 148 S HN 1.074 nan 8.310 nan 0.000 0.510 149 V N -2.286 117.484 119.914 -0.240 0.000 3.605 149 V HA 0.674 4.794 4.120 -0.000 0.000 0.284 149 V C 0.869 176.899 176.094 -0.108 0.000 1.386 149 V CA -0.366 61.810 62.300 -0.207 0.000 1.053 149 V CB -0.841 30.785 31.823 -0.329 0.000 0.857 149 V HN 0.556 nan 8.190 nan 0.000 0.436 150 A N 0.991 123.761 122.820 -0.082 0.000 2.483 150 A HA 0.411 4.731 4.320 -0.000 0.000 0.238 150 A C 0.226 177.769 177.584 -0.068 0.000 1.070 150 A CA 0.049 52.046 52.037 -0.067 0.000 0.770 150 A CB -0.073 18.895 19.000 -0.052 0.000 1.008 150 A HN 0.648 nan 8.150 nan 0.000 0.497 151 E N 1.266 121.419 120.200 -0.077 0.000 2.175 151 E HA 0.226 4.576 4.350 -0.000 0.000 0.278 151 E C -0.566 175.989 176.600 -0.074 0.000 0.969 151 E CA -0.962 55.394 56.400 -0.074 0.000 0.796 151 E CB 1.220 30.868 29.700 -0.087 0.000 1.104 151 E HN 0.371 nan 8.360 nan 0.000 0.395 152 K N 2.226 122.590 120.400 -0.060 0.000 2.322 152 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 152 K C -0.988 175.577 176.600 -0.057 0.000 1.042 152 K CA -0.358 55.896 56.287 -0.054 0.000 0.958 152 K CB 1.135 33.610 32.500 -0.042 0.000 0.984 152 K HN 0.254 nan 8.250 nan 0.000 0.473 153 V N 4.218 124.096 119.914 -0.059 0.000 2.531 153 V HA 0.086 4.206 4.120 -0.000 0.000 0.301 153 V C 1.016 177.082 176.094 -0.047 0.000 1.034 153 V CA -0.560 61.704 62.300 -0.059 0.000 0.865 153 V CB 1.740 33.517 31.823 -0.076 0.000 0.995 153 V HN 0.792 nan 8.190 nan 0.000 0.424 154 E N 2.561 122.737 120.200 -0.040 0.000 2.012 154 E HA -0.210 4.140 4.350 -0.000 0.000 0.211 154 E C 0.929 177.509 176.600 -0.034 0.000 1.029 154 E CA 1.857 58.237 56.400 -0.033 0.000 0.867 154 E CB 0.078 29.760 29.700 -0.029 0.000 0.790 154 E HN 0.764 nan 8.360 nan 0.000 0.482 155 Q N -0.077 119.702 119.800 -0.035 0.000 2.340 155 Q HA 0.405 4.744 4.340 -0.000 0.000 0.268 155 Q C -1.603 174.372 176.000 -0.042 0.000 1.031 155 Q CA -0.590 55.193 55.803 -0.034 0.000 0.804 155 Q CB 1.891 30.613 28.738 -0.026 0.000 1.286 155 Q HN -0.002 nan 8.270 nan 0.000 0.448 156 V N 5.865 125.752 119.914 -0.045 0.000 2.408 156 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 156 V C 0.473 176.540 176.094 -0.046 0.000 1.047 156 V CA 0.110 62.377 62.300 -0.055 0.000 0.937 156 V CB 0.720 32.506 31.823 -0.063 0.000 0.999 156 V HN 0.927 nan 8.190 nan 0.000 0.472 157 R N 1.993 122.464 120.500 -0.047 0.000 2.576 157 R HA 0.161 4.501 4.340 -0.000 0.000 0.237 157 R C 0.713 176.989 176.300 -0.040 0.000 0.917 157 R CA 0.322 56.399 56.100 -0.037 0.000 1.002 157 R CB 0.954 31.237 30.300 -0.030 0.000 1.428 157 R HN 0.735 nan 8.270 nan 0.000 0.603 158 T N -2.867 111.657 114.554 -0.050 0.000 2.940 158 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 158 T C 0.875 175.542 174.700 -0.055 0.000 1.045 158 T CA -0.643 61.428 62.100 -0.048 0.000 1.018 158 T CB 2.053 70.895 68.868 -0.043 0.000 1.151 158 T HN -0.168 nan 8.240 nan 0.000 0.529 159 S N -0.255 115.424 115.700 -0.035 0.000 2.423 159 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 159 S C 1.734 176.335 174.600 0.001 0.000 1.014 159 S CA 1.160 59.354 58.200 -0.011 0.000 0.965 159 S CB -0.439 62.775 63.200 0.024 0.000 0.785 159 S HN 0.862 nan 8.310 nan 0.000 0.495 160 E N 1.137 121.325 120.200 -0.020 0.000 2.072 160 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 160 E C 1.158 177.575 176.600 -0.304 0.000 0.982 160 E CA 1.178 57.465 56.400 -0.189 0.000 0.803 160 E CB -0.008 29.572 29.700 -0.201 0.000 0.755 160 E HN 0.292 nan 8.360 nan 0.000 0.453 161 D N 0.419 120.705 120.400 -0.190 0.000 2.092 161 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 161 D C 2.156 178.350 176.300 -0.176 0.000 0.994 161 D CA 2.037 55.934 54.000 -0.173 0.000 0.828 161 D CB -0.407 40.323 40.800 -0.115 0.000 0.963 161 D HN 0.247 nan 8.370 nan 0.000 0.450 162 V N -0.131 119.691 119.914 -0.154 0.000 2.453 162 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 162 V C 2.455 178.415 176.094 -0.224 0.000 1.068 162 V CA 1.247 63.450 62.300 -0.161 0.000 1.070 162 V CB -1.036 30.705 31.823 -0.137 0.000 0.664 162 V HN 0.018 nan 8.190 nan 0.000 0.461 163 V N -0.923 118.827 119.914 -0.273 0.000 2.426 163 V HA -0.034 4.086 4.120 -0.000 0.000 0.242 163 V C 2.504 178.440 176.094 -0.263 0.000 1.036 163 V CA 1.385 63.476 62.300 -0.347 0.000 1.044 163 V CB 0.147 31.729 31.823 -0.400 0.000 0.688 163 V HN 0.356 nan 8.190 nan 0.000 0.462 164 V N 1.510 121.240 119.914 -0.306 0.000 2.392 164 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 164 V C 2.697 178.681 176.094 -0.184 0.000 1.059 164 V CA 2.487 64.624 62.300 -0.272 0.000 1.051 164 V CB -0.373 31.206 31.823 -0.406 0.000 0.658 164 V HN 0.777 nan 8.190 nan 0.000 0.455 165 S N -1.053 114.539 115.700 -0.180 0.000 2.515 165 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 165 S C 1.718 176.237 174.600 -0.135 0.000 0.987 165 S CA 0.450 58.568 58.200 -0.137 0.000 0.936 165 S CB -0.079 63.048 63.200 -0.121 0.000 0.766 165 S HN 0.552 nan 8.310 nan 0.000 0.528 166 K N 1.349 121.641 120.400 -0.181 0.000 2.172 166 K HA 0.224 4.544 4.320 -0.000 0.000 0.203 166 K C 2.092 178.522 176.600 -0.284 0.000 1.040 166 K CA 1.392 57.545 56.287 -0.223 0.000 0.974 166 K CB -0.686 31.645 32.500 -0.282 0.000 0.857 166 K HN 0.480 nan 8.250 nan 0.000 0.464 167 V N -2.415 117.328 119.914 -0.286 0.000 3.528 167 V HA 0.421 4.540 4.120 -0.000 0.000 0.294 167 V C 0.686 176.779 176.094 -0.000 0.000 1.404 167 V CA 0.330 62.480 62.300 -0.250 0.000 1.065 167 V CB -0.267 31.374 31.823 -0.304 0.000 0.904 167 V HN 0.434 nan 8.190 nan 0.000 0.435 168 G N 1.302 110.083 108.800 -0.031 0.000 2.685 168 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.387 168 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.387 168 G C 0.121 175.065 174.900 0.074 0.000 1.324 168 G CA 0.328 45.431 45.100 0.004 0.000 0.878 168 G HN 0.610 nan 8.290 nan 0.000 0.527 169 R N -0.102 120.445 120.500 0.079 0.000 2.062 169 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 169 R C 2.190 178.640 176.300 0.250 0.000 1.128 169 R CA 2.466 58.652 56.100 0.144 0.000 0.960 169 R CB -0.968 29.386 30.300 0.089 0.000 0.855 169 R HN 0.630 nan 8.270 nan 0.000 0.432 170 D N -0.264 120.267 120.400 0.218 0.000 2.084 170 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 170 D C 1.912 178.404 176.300 0.320 0.000 0.990 170 D CA 1.525 55.679 54.000 0.256 0.000 0.826 170 D CB -0.120 40.847 40.800 0.278 0.000 0.971 170 D HN 0.267 nan 8.370 nan 0.000 0.453 171 L N -0.450 121.004 121.223 0.385 0.000 2.083 171 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 171 L C 2.329 179.498 176.870 0.498 0.000 1.083 171 L CA 1.057 56.181 54.840 0.474 0.000 0.752 171 L CB -0.581 41.739 42.059 0.434 0.000 0.899 171 L HN 0.214 nan 8.230 nan 0.000 0.433 172 Y N 1.283 121.738 120.300 0.258 0.000 2.128 172 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 172 Y C 2.459 178.525 175.900 0.276 0.000 1.154 172 Y CA 1.839 60.083 58.100 0.240 0.000 1.149 172 Y CB -0.303 38.210 38.460 0.088 0.000 0.976 172 Y HN 0.191 nan 8.280 nan 0.000 0.505 173 N N 0.511 119.284 118.700 0.122 0.000 2.166 173 N HA -0.146 4.593 4.740 -0.000 0.000 0.186 173 N C 1.675 177.163 175.510 -0.036 0.000 1.019 173 N CA 1.620 54.654 53.050 -0.027 0.000 0.856 173 N CB -0.269 38.274 38.487 0.094 0.000 0.993 173 N HN 0.451 nan 8.380 nan 0.000 0.426 174 K N -1.034 119.381 120.400 0.025 0.000 2.167 174 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 174 K C 1.081 177.484 176.600 -0.329 0.000 1.052 174 K CA 0.821 57.006 56.287 -0.171 0.000 0.956 174 K CB 0.081 32.434 32.500 -0.245 0.000 0.735 174 K HN 0.121 nan 8.250 nan 0.000 0.451 175 F N -2.314 117.641 119.950 0.008 0.000 2.680 175 F HA 0.191 4.717 4.527 -0.000 0.000 0.290 175 F C 1.227 176.854 175.800 -0.289 0.000 1.114 175 F CA 0.063 57.985 58.000 -0.130 0.000 1.333 175 F CB 0.509 39.432 39.000 -0.127 0.000 1.091 175 F HN -0.117 nan 8.300 nan 0.000 0.606 176 F N -1.070 118.904 119.950 0.039 0.000 2.619 176 F HA 0.252 4.779 4.527 -0.000 0.000 0.281 176 F C 2.290 178.030 175.800 -0.100 0.000 1.065 176 F CA 0.017 58.012 58.000 -0.007 0.000 1.304 176 F CB -0.220 38.793 39.000 0.022 0.000 1.059 176 F HN -0.389 nan 8.300 nan 0.000 0.648 177 R N 0.804 121.175 120.500 -0.215 0.000 2.062 177 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 177 R C 2.385 178.681 176.300 -0.007 0.000 1.136 177 R CA 1.742 57.706 56.100 -0.226 0.000 0.948 177 R CB -0.980 29.074 30.300 -0.410 0.000 0.845 177 R HN 0.350 nan 8.270 nan 0.000 0.430 178 G N -0.271 108.522 108.800 -0.011 0.000 2.446 178 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 178 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 178 G C 1.342 176.286 174.900 0.073 0.000 1.168 178 G CA 1.019 46.131 45.100 0.021 0.000 0.771 178 G HN 0.495 nan 8.290 nan 0.000 0.551 179 Y N 1.499 121.795 120.300 -0.008 0.000 2.114 179 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 179 Y C 3.238 179.186 175.900 0.081 0.000 1.143 179 Y CA 2.338 60.447 58.100 0.016 0.000 1.135 179 Y CB -0.292 38.156 38.460 -0.022 0.000 0.980 179 Y HN 0.204 nan 8.280 nan 0.000 0.499 180 T N 0.509 115.311 114.554 0.415 0.000 2.746 180 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 180 T C 1.909 176.813 174.700 0.340 0.000 1.039 180 T CA 1.690 64.074 62.100 0.473 0.000 1.142 180 T CB -0.327 68.804 68.868 0.438 0.000 0.866 180 T HN 0.295 nan 8.240 nan 0.000 0.444 181 R N 0.804 121.422 120.500 0.196 0.000 2.081 181 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 181 R C 2.482 178.827 176.300 0.075 0.000 1.131 181 R CA 1.578 57.760 56.100 0.136 0.000 0.960 181 R CB -0.093 30.258 30.300 0.085 0.000 0.856 181 R HN 0.259 nan 8.270 nan 0.000 0.436 182 K N -0.091 120.306 120.400 -0.005 0.000 2.025 182 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 182 K C 2.190 178.696 176.600 -0.156 0.000 1.049 182 K CA 1.765 57.998 56.287 -0.091 0.000 0.933 182 K CB -0.012 32.390 32.500 -0.164 0.000 0.714 182 K HN 0.032 nan 8.250 nan 0.000 0.438 183 Q N -0.585 119.066 119.800 -0.249 0.000 2.084 183 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 183 Q C 1.190 176.896 176.000 -0.490 0.000 0.978 183 Q CA 2.064 57.591 55.803 -0.460 0.000 0.844 183 Q CB -0.166 28.225 28.738 -0.578 0.000 0.898 183 Q HN 0.442 nan 8.270 nan 0.000 0.426 184 W N -1.619 119.638 121.300 -0.072 0.000 2.808 184 W HA 0.415 5.074 4.660 -0.000 0.000 0.266 184 W C 1.192 177.704 176.519 -0.012 0.000 1.247 184 W CA 0.284 57.603 57.345 -0.043 0.000 1.440 184 W CB 0.360 29.819 29.460 -0.003 0.000 1.040 184 W HN 0.280 nan 8.180 nan 0.000 0.606 185 G N 0.513 109.427 108.800 0.191 0.000 2.136 185 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 185 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 185 G C -0.598 174.387 174.900 0.141 0.000 0.989 185 G CA -0.098 45.079 45.100 0.128 0.000 0.682 185 G HN 0.047 nan 8.290 nan 0.000 0.522 186 L N 0.029 121.363 121.223 0.185 0.000 2.371 186 L HA 0.665 5.005 4.340 -0.000 0.000 0.262 186 L C -0.018 176.929 176.870 0.129 0.000 1.006 186 L CA -1.423 53.498 54.840 0.134 0.000 0.818 186 L CB 1.734 43.859 42.059 0.110 0.000 1.354 186 L HN 0.215 nan 8.230 nan 0.000 0.415 187 D N 2.286 122.745 120.400 0.100 0.000 2.372 187 D HA 0.232 4.872 4.640 -0.000 0.000 0.243 187 D C -1.664 174.702 176.300 0.111 0.000 1.121 187 D CA -1.061 53.008 54.000 0.114 0.000 0.898 187 D CB 1.484 42.345 40.800 0.101 0.000 1.202 187 D HN 0.272 nan 8.370 nan 0.000 0.428 188 P HA -0.176 nan 4.420 nan 0.000 0.217 188 P C 1.053 178.402 177.300 0.081 0.000 1.148 188 P CA 1.282 64.476 63.100 0.157 0.000 0.828 188 P CB -0.036 31.863 31.700 0.333 0.000 0.783 189 S N -0.816 114.933 115.700 0.082 0.000 2.469 189 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 189 S C 1.516 176.123 174.600 0.010 0.000 0.998 189 S CA 1.051 59.267 58.200 0.026 0.000 0.957 189 S CB -0.967 62.249 63.200 0.027 0.000 0.764 189 S HN 0.263 nan 8.310 nan 0.000 0.514 190 E N 0.250 120.460 120.200 0.016 0.000 2.463 190 E HA 0.375 4.724 4.350 -0.000 0.000 0.193 190 E C -0.395 176.183 176.600 -0.037 0.000 1.041 190 E CA -0.107 56.293 56.400 0.001 0.000 0.879 190 E CB 0.252 29.964 29.700 0.020 0.000 0.997 190 E HN 0.519 nan 8.360 nan 0.000 0.478 191 L N 0.508 121.692 121.223 -0.064 0.000 2.354 191 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 191 L C -0.204 176.609 176.870 -0.095 0.000 1.005 191 L CA -1.205 53.554 54.840 -0.136 0.000 0.819 191 L CB 1.778 43.680 42.059 -0.261 0.000 1.311 191 L HN -0.114 nan 8.230 nan 0.000 0.423 192 D N 0.980 121.322 120.400 -0.096 0.000 2.472 192 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 192 D C 1.048 177.318 176.300 -0.051 0.000 1.141 192 D CA 0.633 54.600 54.000 -0.056 0.000 0.875 192 D CB 1.503 42.281 40.800 -0.036 0.000 1.192 192 D HN 0.623 nan 8.370 nan 0.000 0.450 193 A N 2.670 125.467 122.820 -0.039 0.000 2.032 193 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 193 A C 2.160 179.727 177.584 -0.029 0.000 1.165 193 A CA 2.105 54.117 52.037 -0.041 0.000 0.645 193 A CB -0.930 18.042 19.000 -0.046 0.000 0.807 193 A HN 0.657 nan 8.150 nan 0.000 0.453 194 S N -0.409 115.281 115.700 -0.016 0.000 2.399 194 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 194 S C 1.717 176.327 174.600 0.016 0.000 1.022 194 S CA 1.349 59.548 58.200 -0.001 0.000 0.983 194 S CB -0.988 62.221 63.200 0.014 0.000 0.803 194 S HN 0.283 nan 8.310 nan 0.000 0.480 195 V N 3.189 123.122 119.914 0.030 0.000 2.220 195 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 195 V C 3.165 179.350 176.094 0.151 0.000 1.049 195 V CA 2.332 64.700 62.300 0.112 0.000 1.003 195 V CB -1.713 30.098 31.823 -0.020 0.000 0.634 195 V HN 0.853 nan 8.190 nan 0.000 0.444 196 T N -1.265 113.363 114.554 0.123 0.000 3.035 196 T HA 0.056 4.406 4.350 -0.000 0.000 0.268 196 T C 1.722 176.457 174.700 0.058 0.000 1.109 196 T CA 1.000 63.201 62.100 0.168 0.000 1.119 196 T CB -0.286 68.650 68.868 0.114 0.000 0.900 196 T HN 0.457 nan 8.240 nan 0.000 0.503 197 A N 1.770 124.591 122.820 0.003 0.000 2.121 197 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 197 A C 2.493 180.060 177.584 -0.029 0.000 1.154 197 A CA 0.703 52.717 52.037 -0.037 0.000 0.679 197 A CB -0.588 18.389 19.000 -0.039 0.000 0.795 197 A HN 0.511 nan 8.150 nan 0.000 0.458 198 R N -0.780 119.717 120.500 -0.005 0.000 2.096 198 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 198 R C -0.094 176.161 176.300 -0.075 0.000 1.127 198 R CA 1.103 57.184 56.100 -0.032 0.000 0.968 198 R CB -0.163 30.118 30.300 -0.031 0.000 0.861 198 R HN 0.299 nan 8.270 nan 0.000 0.440 199 V N 4.239 124.136 119.914 -0.028 0.000 2.247 199 V HA 0.179 4.299 4.120 -0.000 0.000 0.262 199 V C -1.936 174.128 176.094 -0.049 0.000 1.096 199 V CA -1.698 60.543 62.300 -0.098 0.000 0.895 199 V CB 0.501 32.328 31.823 0.007 0.000 1.141 199 V HN 0.108 nan 8.190 nan 0.000 0.478 200 P HA 0.225 nan 4.420 nan 0.000 0.272 200 P C -0.072 177.151 177.300 -0.128 0.000 1.240 200 P CA 0.017 63.043 63.100 -0.122 0.000 0.791 200 P CB 0.856 32.481 31.700 -0.124 0.000 0.978 201 T N 1.596 116.061 114.554 -0.149 0.000 2.895 201 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 201 T C 0.225 174.853 174.700 -0.120 0.000 1.014 201 T CA -0.521 61.478 62.100 -0.169 0.000 1.037 201 T CB 0.848 69.537 68.868 -0.298 0.000 1.006 201 T HN 0.320 nan 8.240 nan 0.000 0.468 202 R N 0.323 120.784 120.500 -0.064 0.000 2.854 202 R HA 0.540 4.880 4.340 -0.000 0.000 0.271 202 R C 0.822 177.193 176.300 0.118 0.000 0.996 202 R CA -0.730 55.366 56.100 -0.006 0.000 0.961 202 R CB 1.265 31.538 30.300 -0.045 0.000 1.182 202 R HN 0.753 nan 8.270 nan 0.000 0.479 203 T N -3.105 111.506 114.554 0.095 0.000 3.054 203 T HA 0.043 4.392 4.350 -0.000 0.000 0.255 203 T C 0.549 175.228 174.700 -0.035 0.000 1.035 203 T CA -0.294 61.864 62.100 0.097 0.000 0.941 203 T CB -0.300 68.619 68.868 0.085 0.000 1.026 203 T HN 0.578 nan 8.240 nan 0.000 0.533 204 N N 1.834 120.505 118.700 -0.049 0.000 2.620 204 N HA 0.314 5.054 4.740 -0.000 0.000 0.307 204 N C 0.412 175.876 175.510 -0.077 0.000 1.316 204 N CA -1.063 51.934 53.050 -0.089 0.000 0.931 204 N CB 0.437 38.873 38.487 -0.085 0.000 1.116 204 N HN 0.083 nan 8.380 nan 0.000 0.573 205 R N -1.701 118.751 120.500 -0.081 0.000 2.546 205 R HA 0.204 4.544 4.340 -0.000 0.000 0.320 205 R C -0.710 175.548 176.300 -0.070 0.000 1.021 205 R CA -0.472 55.584 56.100 -0.073 0.000 1.088 205 R CB -0.123 30.133 30.300 -0.072 0.000 1.278 205 R HN 0.542 nan 8.270 nan 0.000 0.557 206 D N 2.479 122.835 120.400 -0.073 0.000 2.412 206 D HA -0.062 4.578 4.640 -0.000 0.000 0.257 206 D C 0.457 176.706 176.300 -0.086 0.000 1.217 206 D CA 0.315 54.270 54.000 -0.076 0.000 0.897 206 D CB 0.649 41.403 40.800 -0.077 0.000 1.132 206 D HN 0.237 nan 8.370 nan 0.000 0.493 207 N N 3.169 121.818 118.700 -0.084 0.000 2.235 207 N HA -0.002 4.737 4.740 -0.000 0.000 0.209 207 N C -0.010 175.437 175.510 -0.104 0.000 1.122 207 N CA -0.337 52.656 53.050 -0.094 0.000 0.845 207 N CB 0.150 38.586 38.487 -0.086 0.000 1.004 207 N HN 0.172 nan 8.380 nan 0.000 0.499 208 R N -0.157 120.282 120.500 -0.102 0.000 2.539 208 R HA 0.102 4.442 4.340 -0.000 0.000 0.275 208 R C 0.404 176.620 176.300 -0.141 0.000 1.077 208 R CA -0.460 55.580 56.100 -0.101 0.000 1.097 208 R CB 0.522 30.781 30.300 -0.068 0.000 1.018 208 R HN 0.028 nan 8.270 nan 0.000 0.483 209 Y N 1.207 121.288 120.300 -0.366 0.000 2.373 209 Y HA 0.071 4.621 4.550 -0.000 0.000 0.293 209 Y C -0.260 175.120 175.900 -0.867 0.000 1.129 209 Y CA 0.994 58.699 58.100 -0.660 0.000 1.226 209 Y CB 0.418 38.364 38.460 -0.857 0.000 1.000 209 Y HN 0.359 nan 8.280 nan 0.000 0.549 210 F N -1.828 118.071 119.950 -0.086 0.000 2.551 210 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 210 F C 0.534 176.263 175.800 -0.118 0.000 1.089 210 F CA -0.741 57.164 58.000 -0.158 0.000 0.915 210 F CB 1.585 40.460 39.000 -0.208 0.000 1.186 210 F HN -0.227 nan 8.300 nan 0.000 0.456 211 A N 0.806 123.660 122.820 0.057 0.000 2.465 211 A HA 0.274 4.594 4.320 -0.000 0.000 0.255 211 A C -0.062 177.514 177.584 -0.013 0.000 1.274 211 A CA -0.359 51.674 52.037 -0.006 0.000 0.920 211 A CB -0.733 18.240 19.000 -0.044 0.000 1.033 211 A HN 0.702 nan 8.150 nan 0.000 0.516 212 D N -0.497 119.922 120.400 0.031 0.000 2.341 212 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 212 D C 1.255 177.472 176.300 -0.139 0.000 1.265 212 D CA 0.797 54.780 54.000 -0.028 0.000 0.888 212 D CB 0.448 41.253 40.800 0.010 0.000 1.192 212 D HN 0.090 nan 8.370 nan 0.000 0.462 213 T N -0.734 113.667 114.554 -0.254 0.000 2.937 213 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 213 T C 0.091 174.337 174.700 -0.757 0.000 1.051 213 T CA 0.828 62.608 62.100 -0.533 0.000 1.141 213 T CB -0.131 68.296 68.868 -0.735 0.000 0.879 213 T HN 0.295 nan 8.240 nan 0.000 0.459 214 Y N 1.906 122.016 120.300 -0.316 0.000 2.464 214 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 214 Y C 0.009 175.711 175.900 -0.330 0.000 0.969 214 Y CA -1.024 56.745 58.100 -0.550 0.000 1.270 214 Y CB 0.714 38.582 38.460 -0.988 0.000 1.103 214 Y HN -0.019 nan 8.280 nan 0.000 0.491 215 Q N 2.985 122.725 119.800 -0.100 0.000 2.320 215 Q HA 0.857 5.197 4.340 -0.000 0.000 0.268 215 Q C -1.100 174.999 176.000 0.166 0.000 1.023 215 Q CA -0.867 54.972 55.803 0.059 0.000 0.744 215 Q CB 2.279 31.042 28.738 0.042 0.000 1.246 215 Q HN 0.764 nan 8.270 nan 0.000 0.462 216 A N 2.728 125.754 122.820 0.342 0.000 2.597 216 A HA 0.700 5.020 4.320 -0.000 0.000 0.292 216 A C -1.484 176.495 177.584 0.658 0.000 1.057 216 A CA -0.781 51.535 52.037 0.466 0.000 0.674 216 A CB 1.437 20.696 19.000 0.431 0.000 1.278 216 A HN 0.517 nan 8.150 nan 0.000 0.416 217 M N 1.164 121.092 119.600 0.545 0.000 2.423 217 M HA 0.405 4.885 4.480 -0.000 0.000 0.335 217 M C -2.553 173.832 176.300 0.141 0.000 1.177 217 M CA -2.567 52.940 55.300 0.345 0.000 1.038 217 M CB 0.609 33.305 32.600 0.160 0.000 1.641 217 M HN 0.281 nan 8.290 nan 0.000 0.455 218 P HA -0.011 nan 4.420 nan 0.000 0.262 218 P C 0.924 177.968 177.300 -0.427 0.000 1.199 218 P CA -0.054 62.669 63.100 -0.628 0.000 0.763 218 P CB 0.193 31.446 31.700 -0.746 0.000 0.790 219 L N 4.624 125.571 121.223 -0.459 0.000 2.051 219 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 219 L C 1.323 177.866 176.870 -0.545 0.000 1.076 219 L CA 2.114 56.670 54.840 -0.473 0.000 0.758 219 L CB -0.748 40.947 42.059 -0.607 0.000 0.890 219 L HN 0.489 nan 8.230 nan 0.000 0.433 220 H N -0.843 118.116 119.070 -0.184 0.000 2.469 220 H HA 0.520 5.076 4.556 -0.000 0.000 0.286 220 H C 0.937 176.175 175.328 -0.151 0.000 1.106 220 H CA 0.394 56.369 56.048 -0.123 0.000 1.055 220 H CB -0.370 29.336 29.762 -0.093 0.000 1.618 220 H HN 0.365 nan 8.280 nan 0.000 0.559 221 G N 0.116 108.811 108.800 -0.176 0.000 2.756 221 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.678 221 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.678 221 G C 0.081 174.814 174.900 -0.278 0.000 1.349 221 G CA -0.318 44.645 45.100 -0.227 0.000 0.847 221 G HN 0.282 nan 8.290 nan 0.000 0.548 222 Y N 0.146 120.384 120.300 -0.103 0.000 2.243 222 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 222 Y C 3.396 179.341 175.900 0.075 0.000 1.124 222 Y CA 2.218 60.285 58.100 -0.056 0.000 1.159 222 Y CB -0.407 38.046 38.460 -0.011 0.000 1.008 222 Y HN 0.618 nan 8.280 nan 0.000 0.527 223 T N 0.176 114.833 114.554 0.171 0.000 2.759 223 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 223 T C 1.966 176.736 174.700 0.116 0.000 1.042 223 T CA 1.179 63.379 62.100 0.167 0.000 1.140 223 T CB -0.140 68.734 68.868 0.011 0.000 0.864 223 T HN 0.189 nan 8.240 nan 0.000 0.455 224 R N 0.728 121.245 120.500 0.028 0.000 2.081 224 R HA 0.064 4.404 4.340 -0.000 0.000 0.235 224 R C 2.460 178.729 176.300 -0.051 0.000 1.131 224 R CA 1.077 57.171 56.100 -0.010 0.000 0.960 224 R CB -0.834 29.458 30.300 -0.014 0.000 0.856 224 R HN 0.457 nan 8.270 nan 0.000 0.436 225 M N -0.286 119.243 119.600 -0.119 0.000 2.117 225 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 225 M C 1.758 177.892 176.300 -0.276 0.000 1.065 225 M CA 1.773 56.933 55.300 -0.233 0.000 1.114 225 M CB -0.188 32.185 32.600 -0.378 0.000 1.361 225 M HN -0.016 nan 8.290 nan 0.000 0.408 226 F N 0.695 120.539 119.950 -0.177 0.000 2.171 226 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 226 F C 2.560 178.246 175.800 -0.190 0.000 1.090 226 F CA 1.684 59.553 58.000 -0.219 0.000 1.293 226 F CB -0.423 38.466 39.000 -0.186 0.000 1.013 226 F HN 0.258 nan 8.300 nan 0.000 0.486 227 Q N -0.021 119.811 119.800 0.052 0.000 2.124 227 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 227 Q C 1.906 177.877 176.000 -0.048 0.000 0.977 227 Q CA 1.410 57.215 55.803 0.002 0.000 0.850 227 Q CB -0.169 28.574 28.738 0.009 0.000 0.901 227 Q HN 0.328 nan 8.270 nan 0.000 0.429 228 N N -0.074 118.585 118.700 -0.068 0.000 2.188 228 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 228 N C 1.546 176.962 175.510 -0.156 0.000 1.018 228 N CA 1.136 54.159 53.050 -0.044 0.000 0.858 228 N CB -0.093 38.418 38.487 0.040 0.000 0.989 228 N HN 0.305 nan 8.380 nan 0.000 0.426 229 M N 0.007 119.354 119.600 -0.422 0.000 2.175 229 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 229 M C 0.869 176.974 176.300 -0.325 0.000 1.063 229 M CA 1.153 56.021 55.300 -0.719 0.000 1.119 229 M CB -0.082 32.062 32.600 -0.760 0.000 1.377 229 M HN 0.026 nan 8.290 nan 0.000 0.415 230 L N -0.381 120.739 121.223 -0.171 0.000 2.791 230 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 230 L C 1.774 178.607 176.870 -0.063 0.000 1.203 230 L CA -0.287 54.492 54.840 -0.100 0.000 1.002 230 L CB -0.322 41.695 42.059 -0.070 0.000 1.295 230 L HN 0.226 nan 8.230 nan 0.000 0.504 231 S N -2.505 113.161 115.700 -0.057 0.000 2.558 231 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 231 S C 1.078 175.674 174.600 -0.008 0.000 0.975 231 S CA -0.250 57.936 58.200 -0.025 0.000 0.912 231 S CB 0.026 63.217 63.200 -0.015 0.000 0.776 231 S HN 0.330 nan 8.310 nan 0.000 0.526 232 S N 2.874 118.570 115.700 -0.007 0.000 2.560 232 S HA 0.214 4.684 4.470 -0.000 0.000 0.284 232 S C -1.586 173.026 174.600 0.020 0.000 1.327 232 S CA -1.072 57.135 58.200 0.011 0.000 1.055 232 S CB 0.605 63.814 63.200 0.014 0.000 0.868 232 S HN 0.113 nan 8.310 nan 0.000 0.506 233 P HA -0.031 nan 4.420 nan 0.000 0.221 233 P C 0.519 177.854 177.300 0.059 0.000 1.145 233 P CA 0.853 63.977 63.100 0.039 0.000 0.795 233 P CB 0.026 31.748 31.700 0.037 0.000 0.775 234 N N -0.813 117.926 118.700 0.064 0.000 2.461 234 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 234 N C 0.432 176.004 175.510 0.105 0.000 1.134 234 N CA 0.445 53.553 53.050 0.096 0.000 0.878 234 N CB -0.015 38.529 38.487 0.096 0.000 0.972 234 N HN 0.263 nan 8.380 nan 0.000 0.456 235 I N 1.395 122.000 120.570 0.059 0.000 2.339 235 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 235 I C -0.072 176.052 176.117 0.013 0.000 0.994 235 I CA -0.745 60.567 61.300 0.020 0.000 1.191 235 I CB 1.189 39.176 38.000 -0.021 0.000 1.343 235 I HN -0.354 nan 8.210 nan 0.000 0.458 236 K N 5.879 126.269 120.400 -0.017 0.000 2.138 236 K HA 0.631 4.951 4.320 -0.000 0.000 0.263 236 K C -0.819 175.720 176.600 -0.101 0.000 0.965 236 K CA -0.764 55.505 56.287 -0.030 0.000 0.868 236 K CB 2.814 35.318 32.500 0.006 0.000 1.083 236 K HN 0.266 nan 8.250 nan 0.000 0.443 237 V N 3.577 123.447 119.914 -0.074 0.000 2.448 237 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 237 V C -0.373 175.669 176.094 -0.088 0.000 1.025 237 V CA -0.761 61.481 62.300 -0.097 0.000 0.859 237 V CB 1.583 33.357 31.823 -0.082 0.000 0.988 237 V HN 0.736 nan 8.190 nan 0.000 0.431 238 M N 6.308 125.841 119.600 -0.112 0.000 2.190 238 M HA 0.646 5.126 4.480 -0.000 0.000 0.312 238 M C -1.751 174.486 176.300 -0.104 0.000 0.990 238 M CA -0.323 54.922 55.300 -0.091 0.000 0.927 238 M CB 1.307 33.852 32.600 -0.093 0.000 1.571 238 M HN 0.534 nan 8.290 nan 0.000 0.427 239 L N 3.301 124.470 121.223 -0.089 0.000 2.303 239 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 239 L C 0.691 177.509 176.870 -0.086 0.000 1.011 239 L CA -0.841 53.933 54.840 -0.110 0.000 0.818 239 L CB 1.496 43.484 42.059 -0.118 0.000 1.326 239 L HN 0.919 nan 8.230 nan 0.000 0.435 240 N N -0.015 118.624 118.700 -0.101 0.000 2.747 240 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 240 N C -0.983 174.494 175.510 -0.054 0.000 1.107 240 N CA 1.067 54.074 53.050 -0.072 0.000 0.707 240 N CB -0.717 37.742 38.487 -0.048 0.000 1.054 240 N HN 0.790 nan 8.380 nan 0.000 0.555 241 T N 0.277 114.792 114.554 -0.064 0.000 2.881 241 T HA 0.176 4.526 4.350 -0.000 0.000 0.291 241 T C -0.880 173.793 174.700 -0.045 0.000 0.990 241 T CA -0.788 61.283 62.100 -0.048 0.000 0.976 241 T CB 1.860 70.699 68.868 -0.048 0.000 0.970 241 T HN 0.129 nan 8.240 nan 0.000 0.438 242 D N 1.799 122.175 120.400 -0.040 0.000 2.304 242 D HA 0.053 4.693 4.640 -0.000 0.000 0.250 242 D C 1.158 177.423 176.300 -0.058 0.000 1.107 242 D CA -0.511 53.471 54.000 -0.030 0.000 0.885 242 D CB 0.846 41.608 40.800 -0.064 0.000 1.192 242 D HN 0.714 nan 8.370 nan 0.000 0.436 243 Y N 3.669 123.928 120.300 -0.070 0.000 2.241 243 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 243 Y C 1.863 177.710 175.900 -0.088 0.000 1.166 243 Y CA 1.007 59.047 58.100 -0.100 0.000 1.203 243 Y CB -0.251 38.158 38.460 -0.084 0.000 0.977 243 Y HN 0.303 nan 8.280 nan 0.000 0.529 244 R N 0.808 120.780 120.500 -0.880 0.000 2.285 244 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 244 R C 1.546 177.673 176.300 -0.289 0.000 1.068 244 R CA 1.261 56.962 56.100 -0.664 0.000 1.004 244 R CB -0.208 29.695 30.300 -0.661 0.000 0.873 244 R HN 0.632 nan 8.270 nan 0.000 0.467 245 E N 0.337 120.415 120.200 -0.204 0.000 2.435 245 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 245 E C 1.609 178.147 176.600 -0.103 0.000 1.029 245 E CA 0.765 57.115 56.400 -0.082 0.000 0.865 245 E CB 0.282 29.964 29.700 -0.031 0.000 0.833 245 E HN 0.494 nan 8.360 nan 0.000 0.510 246 I N -4.355 116.049 120.570 -0.276 0.000 4.471 246 I HA 0.371 4.541 4.170 -0.000 0.000 0.326 246 I C 2.071 177.800 176.117 -0.647 0.000 1.300 246 I CA -0.046 60.848 61.300 -0.677 0.000 1.237 246 I CB 0.404 38.159 38.000 -0.408 0.000 1.195 246 I HN -0.160 nan 8.210 nan 0.000 0.427 247 A N 1.369 124.035 122.820 -0.256 0.000 2.131 247 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 247 A C 1.706 179.301 177.584 0.019 0.000 1.158 247 A CA 2.124 54.164 52.037 0.006 0.000 0.665 247 A CB -0.714 18.369 19.000 0.138 0.000 0.795 247 A HN 0.480 nan 8.150 nan 0.000 0.460 248 D N -0.659 119.670 120.400 -0.118 0.000 2.123 248 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 248 D C 1.240 177.586 176.300 0.077 0.000 0.976 248 D CA 1.612 55.622 54.000 0.016 0.000 0.831 248 D CB -0.197 40.675 40.800 0.120 0.000 0.974 248 D HN 0.708 nan 8.370 nan 0.000 0.469 249 F N -1.267 118.739 119.950 0.093 0.000 2.688 249 F HA 0.435 4.962 4.527 -0.000 0.000 0.310 249 F C 0.080 175.950 175.800 0.117 0.000 1.098 249 F CA -0.618 57.431 58.000 0.082 0.000 1.228 249 F CB -0.007 39.027 39.000 0.056 0.000 1.042 249 F HN -0.288 nan 8.300 nan 0.000 0.557 250 I N 3.429 123.990 120.570 -0.016 0.000 2.382 250 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 250 I C -2.523 173.779 176.117 0.308 0.000 1.002 250 I CA -2.161 59.238 61.300 0.164 0.000 1.135 250 I CB 1.503 39.566 38.000 0.105 0.000 1.288 250 I HN -0.195 nan 8.210 nan 0.000 0.448 251 P HA 0.228 nan 4.420 nan 0.000 0.271 251 P C -1.080 176.424 177.300 0.340 0.000 1.220 251 P CA 0.188 63.387 63.100 0.165 0.000 0.768 251 P CB 0.192 31.936 31.700 0.075 0.000 0.848 252 F N -0.218 119.784 119.950 0.086 0.000 2.628 252 F HA 0.432 4.959 4.527 -0.000 0.000 0.309 252 F C 0.709 176.526 175.800 0.029 0.000 1.108 252 F CA -0.969 57.086 58.000 0.091 0.000 0.971 252 F CB 0.963 40.023 39.000 0.101 0.000 1.279 252 F HN -0.009 nan 8.300 nan 0.000 0.441 253 Q N 0.889 120.742 119.800 0.088 0.000 2.137 253 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 253 Q C -0.209 175.833 176.000 0.071 0.000 0.960 253 Q CA 1.522 57.313 55.803 -0.021 0.000 0.847 253 Q CB -0.174 28.518 28.738 -0.076 0.000 0.915 253 Q HN 0.853 nan 8.270 nan 0.000 0.448 254 H N -1.495 117.587 119.070 0.019 0.000 3.012 254 H HA 0.562 5.117 4.556 -0.000 0.000 0.367 254 H C -1.544 173.966 175.328 0.304 0.000 1.211 254 H CA -0.597 55.506 56.048 0.092 0.000 1.139 254 H CB 1.488 31.180 29.762 -0.116 0.000 1.838 254 H HN -0.016 nan 8.280 nan 0.000 0.550 255 M N 4.922 124.365 119.600 -0.262 0.000 2.321 255 M HA 0.468 4.948 4.480 -0.000 0.000 0.315 255 M C -1.604 174.497 176.300 -0.332 0.000 1.052 255 M CA -0.917 54.258 55.300 -0.208 0.000 0.936 255 M CB 0.926 33.437 32.600 -0.148 0.000 1.639 255 M HN 0.563 nan 8.290 nan 0.000 0.433 256 I N 5.364 125.836 120.570 -0.164 0.000 2.321 256 I HA 0.275 4.444 4.170 -0.000 0.000 0.291 256 I C -1.236 174.690 176.117 -0.318 0.000 0.998 256 I CA -0.263 60.926 61.300 -0.185 0.000 1.227 256 I CB 1.115 39.075 38.000 -0.068 0.000 1.368 256 I HN 0.538 nan 8.210 nan 0.000 0.466 257 Y N 5.283 125.192 120.300 -0.651 0.000 2.335 257 Y HA 0.424 4.973 4.550 -0.000 0.000 0.338 257 Y C 0.952 176.550 175.900 -0.504 0.000 0.977 257 Y CA -0.610 57.023 58.100 -0.778 0.000 1.114 257 Y CB 1.655 39.284 38.460 -1.386 0.000 1.182 257 Y HN 0.689 nan 8.280 nan 0.000 0.463 258 T N 1.168 115.174 114.554 -0.915 0.000 3.091 258 T HA 0.402 4.752 4.350 -0.000 0.000 0.277 258 T C 0.695 174.969 174.700 -0.709 0.000 0.996 258 T CA 0.152 61.897 62.100 -0.592 0.000 0.897 258 T CB -0.369 68.304 68.868 -0.326 0.000 1.109 258 T HN 0.740 nan 8.240 nan 0.000 0.534 259 G N 2.548 110.487 108.800 -1.435 0.000 2.535 259 G HA2 0.578 4.538 3.960 -0.000 0.000 0.282 259 G HA3 0.578 4.538 3.960 -0.000 0.000 0.282 259 G C -2.669 172.072 174.900 -0.266 0.000 1.350 259 G CA -1.682 42.928 45.100 -0.815 0.000 1.039 259 G HN 0.219 nan 8.290 nan 0.000 0.509 260 P HA 0.074 nan 4.420 nan 0.000 0.271 260 P C 1.347 178.863 177.300 0.361 0.000 1.216 260 P CA -0.186 62.965 63.100 0.084 0.000 0.771 260 P CB 1.428 32.999 31.700 -0.215 0.000 0.864 261 V N 1.331 121.490 119.914 0.407 0.000 2.307 261 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 261 V C 2.026 178.136 176.094 0.026 0.000 1.045 261 V CA 2.246 64.746 62.300 0.332 0.000 1.024 261 V CB -1.752 30.284 31.823 0.355 0.000 0.651 261 V HN 0.467 nan 8.190 nan 0.000 0.449 262 D N 2.525 122.773 120.400 -0.254 0.000 2.158 262 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 262 D C 2.015 177.895 176.300 -0.699 0.000 0.995 262 D CA 2.156 55.785 54.000 -0.619 0.000 0.846 262 D CB -0.664 40.010 40.800 -0.210 0.000 0.941 262 D HN 0.607 nan 8.370 nan 0.000 0.456 263 A N -0.286 122.177 122.820 -0.595 0.000 1.972 263 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 263 A C 2.060 179.416 177.584 -0.380 0.000 1.169 263 A CA 1.076 52.643 52.037 -0.783 0.000 0.635 263 A CB -1.094 17.843 19.000 -0.104 0.000 0.810 263 A HN 0.266 nan 8.150 nan 0.000 0.446 264 F N -0.531 119.195 119.950 -0.374 0.000 2.146 264 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 264 F C 1.099 176.604 175.800 -0.492 0.000 1.096 264 F CA 0.984 58.665 58.000 -0.532 0.000 1.275 264 F CB -0.192 38.263 39.000 -0.908 0.000 1.008 264 F HN 0.183 nan 8.300 nan 0.000 0.480 265 F N 1.020 120.926 119.950 -0.074 0.000 2.798 265 F HA 0.170 4.697 4.527 -0.000 0.000 0.291 265 F C 0.346 176.078 175.800 -0.115 0.000 1.174 265 F CA -0.249 57.707 58.000 -0.073 0.000 1.392 265 F CB -0.669 38.449 39.000 0.196 0.000 0.966 265 F HN -0.088 nan 8.300 nan 0.000 0.509 266 D N -0.843 119.464 120.400 -0.155 0.000 3.039 266 D HA -0.300 4.340 4.640 -0.000 0.000 0.222 266 D C 0.163 176.523 176.300 0.101 0.000 1.179 266 D CA 1.243 55.182 54.000 -0.102 0.000 0.880 266 D CB -1.810 38.987 40.800 -0.005 0.000 1.115 266 D HN 0.394 nan 8.370 nan 0.000 0.416 267 F N -3.523 116.570 119.950 0.239 0.000 3.043 267 F HA -0.357 4.170 4.527 -0.000 0.000 0.290 267 F C 2.234 178.152 175.800 0.196 0.000 0.844 267 F CA 0.357 58.521 58.000 0.274 0.000 1.184 267 F CB -2.585 36.519 39.000 0.173 0.000 1.246 267 F HN 0.412 nan 8.300 nan 0.000 0.536 268 C N -2.600 116.800 119.300 0.168 0.000 2.422 268 C HA -0.095 4.365 4.460 -0.000 0.000 0.286 268 C C 1.886 176.710 174.990 -0.278 0.000 1.412 268 C CA 0.941 59.866 59.018 -0.155 0.000 1.786 268 C CB -1.325 26.165 27.740 -0.418 0.000 1.835 268 C HN 0.529 nan 8.230 nan 0.000 0.533 269 Y N 2.112 122.454 120.300 0.070 0.000 2.584 269 Y HA 0.498 5.048 4.550 -0.000 0.000 0.254 269 Y C 1.471 177.460 175.900 0.147 0.000 1.177 269 Y CA 0.130 58.212 58.100 -0.029 0.000 1.216 269 Y CB -0.372 37.868 38.460 -0.366 0.000 1.172 269 Y HN 0.663 nan 8.280 nan 0.000 0.529 270 G N 0.758 109.781 108.800 0.371 0.000 2.592 270 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.684 270 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.684 270 G C -1.139 174.023 174.900 0.438 0.000 1.291 270 G CA -1.120 44.172 45.100 0.320 0.000 0.891 270 G HN 0.130 nan 8.290 nan 0.000 0.544 271 K N 0.219 120.789 120.400 0.283 0.000 2.285 271 K HA 0.599 4.919 4.320 -0.000 0.000 0.286 271 K C 0.475 177.237 176.600 0.269 0.000 1.072 271 K CA -0.661 55.797 56.287 0.285 0.000 0.913 271 K CB 0.685 33.229 32.500 0.073 0.000 1.067 271 K HN 0.638 nan 8.250 nan 0.000 0.479 272 L N 7.406 128.805 121.223 0.293 0.000 2.410 272 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 272 L C -2.000 174.942 176.870 0.120 0.000 1.144 272 L CA -1.946 52.970 54.840 0.126 0.000 0.863 272 L CB 0.873 42.911 42.059 -0.035 0.000 1.140 272 L HN 0.630 nan 8.230 nan 0.000 0.463 273 P HA 0.100 nan 4.420 nan 0.000 0.266 273 P C -1.554 175.787 177.300 0.068 0.000 1.215 273 P CA 0.482 63.660 63.100 0.130 0.000 0.763 273 P CB 0.167 31.950 31.700 0.138 0.000 0.806 274 Y N 2.064 122.506 120.300 0.237 0.000 2.446 274 Y HA 0.547 5.097 4.550 -0.000 0.000 0.345 274 Y C 0.829 176.830 175.900 0.169 0.000 0.984 274 Y CA -1.002 57.224 58.100 0.210 0.000 1.058 274 Y CB 2.072 40.630 38.460 0.163 0.000 1.220 274 Y HN 0.143 nan 8.280 nan 0.000 0.455 275 R N 1.334 122.049 120.500 0.358 0.000 2.368 275 R HA 0.587 4.927 4.340 -0.000 0.000 0.302 275 R C -0.584 175.876 176.300 0.267 0.000 1.002 275 R CA -0.218 56.021 56.100 0.233 0.000 0.929 275 R CB 1.457 31.799 30.300 0.070 0.000 1.073 275 R HN 0.658 nan 8.270 nan 0.000 0.464 276 S N 2.737 118.542 115.700 0.175 0.000 2.726 276 S HA 0.767 5.237 4.470 -0.000 0.000 0.308 276 S C -1.169 173.587 174.600 0.261 0.000 1.115 276 S CA -0.702 57.623 58.200 0.208 0.000 0.965 276 S CB 0.634 63.867 63.200 0.056 0.000 1.145 276 S HN 0.438 nan 8.310 nan 0.000 0.532 277 L N 1.205 122.650 121.223 0.371 0.000 2.376 277 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 277 L C -0.708 176.089 176.870 -0.122 0.000 1.013 277 L CA -0.597 54.256 54.840 0.022 0.000 0.822 277 L CB 2.198 44.124 42.059 -0.221 0.000 1.388 277 L HN 0.665 nan 8.230 nan 0.000 0.413 278 E N 1.087 121.133 120.200 -0.257 0.000 2.222 278 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 278 E C -1.866 174.566 176.600 -0.279 0.000 0.884 278 E CA -0.583 55.719 56.400 -0.164 0.000 0.764 278 E CB 1.621 31.322 29.700 0.003 0.000 1.169 278 E HN 0.331 nan 8.360 nan 0.000 0.413 279 F N 2.897 122.992 119.950 0.241 0.000 2.444 279 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 279 F C 0.331 176.237 175.800 0.178 0.000 1.121 279 F CA -0.949 57.159 58.000 0.179 0.000 0.997 279 F CB 1.486 40.565 39.000 0.132 0.000 1.130 279 F HN 0.162 nan 8.300 nan 0.000 0.454 280 R N 3.089 123.786 120.500 0.329 0.000 2.288 280 R HA 0.330 4.670 4.340 -0.000 0.000 0.326 280 R C -0.894 175.512 176.300 0.177 0.000 0.959 280 R CA -0.662 55.597 56.100 0.264 0.000 0.834 280 R CB 1.017 31.476 30.300 0.265 0.000 1.157 280 R HN 0.695 nan 8.270 nan 0.000 0.470 281 H N 2.057 121.248 119.070 0.201 0.000 2.487 281 H HA 0.300 4.856 4.556 -0.000 0.000 0.333 281 H C -0.219 175.176 175.328 0.110 0.000 1.114 281 H CA -0.110 56.034 56.048 0.159 0.000 1.310 281 H CB 1.999 31.823 29.762 0.104 0.000 1.462 281 H HN 0.474 nan 8.280 nan 0.000 0.516 282 E N 1.063 121.383 120.200 0.200 0.000 2.317 282 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 282 E C -0.906 175.691 176.600 -0.004 0.000 0.885 282 E CA -0.824 55.611 56.400 0.059 0.000 0.760 282 E CB 2.446 32.189 29.700 0.071 0.000 1.227 282 E HN 0.420 nan 8.360 nan 0.000 0.434 283 T N 1.428 115.900 114.554 -0.138 0.000 2.807 283 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 283 T C -1.183 173.354 174.700 -0.271 0.000 0.993 283 T CA -0.673 61.357 62.100 -0.116 0.000 0.970 283 T CB 0.648 69.476 68.868 -0.066 0.000 0.950 283 T HN 0.334 nan 8.240 nan 0.000 0.441 284 H N 0.734 119.813 119.070 0.015 0.000 2.538 284 H HA 0.346 4.902 4.556 -0.000 0.000 0.353 284 H C -0.548 174.789 175.328 0.015 0.000 1.109 284 H CA -0.720 55.341 56.048 0.021 0.000 1.192 284 H CB 1.234 31.012 29.762 0.026 0.000 1.555 284 H HN 0.419 nan 8.280 nan 0.000 0.518 285 D N 1.990 122.473 120.400 0.139 0.000 2.608 285 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 285 D C -0.550 175.814 176.300 0.108 0.000 1.123 285 D CA 0.387 54.449 54.000 0.104 0.000 1.030 285 D CB -0.156 40.703 40.800 0.098 0.000 1.093 285 D HN 0.487 nan 8.370 nan 0.000 0.497 286 T N 0.037 114.650 114.554 0.100 0.000 2.802 286 T HA 0.179 4.529 4.350 -0.000 0.000 0.311 286 T C 0.664 175.401 174.700 0.062 0.000 1.405 286 T CA -0.520 61.625 62.100 0.075 0.000 1.016 286 T CB 1.388 70.289 68.868 0.055 0.000 1.352 286 T HN 0.078 nan 8.240 nan 0.000 0.498 287 E N 0.294 120.524 120.200 0.049 0.000 2.076 287 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 287 E C 0.435 177.041 176.600 0.010 0.000 0.979 287 E CA 0.547 56.970 56.400 0.038 0.000 0.807 287 E CB 0.306 30.027 29.700 0.034 0.000 0.761 287 E HN 0.512 nan 8.360 nan 0.000 0.454 288 Q N 0.468 120.273 119.800 0.009 0.000 2.269 288 Q HA 0.158 4.498 4.340 -0.000 0.000 0.263 288 Q C -0.401 175.611 176.000 0.020 0.000 0.983 288 Q CA -0.200 55.606 55.803 0.006 0.000 0.777 288 Q CB 1.672 30.409 28.738 -0.001 0.000 1.273 288 Q HN 0.086 nan 8.270 nan 0.000 0.440 289 L N 4.114 125.348 121.223 0.019 0.000 2.253 289 L HA 0.382 4.722 4.340 -0.000 0.000 0.205 289 L C -0.467 176.395 176.870 -0.013 0.000 1.078 289 L CA 1.063 55.881 54.840 -0.036 0.000 0.805 289 L CB 0.557 42.552 42.059 -0.106 0.000 0.963 289 L HN 0.631 nan 8.230 nan 0.000 0.459 290 L N -0.528 120.717 121.223 0.037 0.000 2.322 290 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 290 L C -1.618 175.271 176.870 0.031 0.000 1.012 290 L CA -1.729 53.102 54.840 -0.014 0.000 0.815 290 L CB 0.915 42.904 42.059 -0.118 0.000 1.295 290 L HN -0.218 nan 8.230 nan 0.000 0.438 291 P HA -0.015 nan 4.420 nan 0.000 0.222 291 P C 0.159 177.385 177.300 -0.124 0.000 1.153 291 P CA 0.734 63.816 63.100 -0.030 0.000 0.798 291 P CB 0.240 31.910 31.700 -0.051 0.000 0.796 292 T N -6.599 107.730 114.554 -0.376 0.000 2.654 292 T HA 0.537 4.887 4.350 -0.000 0.000 0.289 292 T C 1.410 175.584 174.700 -0.878 0.000 1.062 292 T CA -0.133 61.626 62.100 -0.568 0.000 1.041 292 T CB 0.782 69.465 68.868 -0.309 0.000 1.417 292 T HN -0.101 nan 8.240 nan 0.000 0.510 293 G N 0.081 108.591 108.800 -0.484 0.000 2.422 293 G HA2 0.280 4.240 3.960 -0.000 0.000 0.218 293 G HA3 0.280 4.240 3.960 -0.000 0.000 0.218 293 G C 0.322 175.145 174.900 -0.127 0.000 1.146 293 G CA 0.999 46.019 45.100 -0.133 0.000 0.769 293 G HN 0.952 nan 8.290 nan 0.000 0.547 294 T N -0.736 113.686 114.554 -0.221 0.000 3.032 294 T HA 0.477 4.827 4.350 -0.000 0.000 0.312 294 T C -1.163 173.385 174.700 -0.253 0.000 1.078 294 T CA -0.512 61.468 62.100 -0.201 0.000 1.028 294 T CB 2.762 71.566 68.868 -0.108 0.000 1.091 294 T HN -0.043 nan 8.240 nan 0.000 0.457 295 V N 3.730 123.511 119.914 -0.222 0.000 2.417 295 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 295 V C -0.280 175.652 176.094 -0.270 0.000 1.024 295 V CA -0.986 61.151 62.300 -0.272 0.000 0.861 295 V CB 1.709 33.360 31.823 -0.285 0.000 0.985 295 V HN 0.737 nan 8.190 nan 0.000 0.436 296 N N 2.499 121.020 118.700 -0.298 0.000 2.487 296 N HA 0.511 5.251 4.740 -0.000 0.000 0.292 296 N C -1.151 174.192 175.510 -0.278 0.000 1.108 296 N CA -0.323 52.653 53.050 -0.123 0.000 0.956 296 N CB 1.243 39.679 38.487 -0.085 0.000 1.176 296 N HN 0.605 nan 8.380 nan 0.000 0.484 297 Y N 1.238 121.660 120.300 0.204 0.000 2.748 297 Y HA 0.287 4.837 4.550 -0.000 0.000 0.359 297 Y C -1.417 174.559 175.900 0.127 0.000 1.030 297 Y CA -1.427 56.761 58.100 0.146 0.000 1.169 297 Y CB 1.491 40.055 38.460 0.173 0.000 1.127 297 Y HN 0.514 nan 8.280 nan 0.000 0.644 298 P HA -0.092 nan 4.420 nan 0.000 0.222 298 P C 0.135 177.472 177.300 0.062 0.000 1.147 298 P CA 1.448 64.660 63.100 0.187 0.000 0.790 298 P CB 0.627 32.361 31.700 0.056 0.000 0.780 299 N N -1.078 117.644 118.700 0.037 0.000 2.118 299 N HA 0.105 4.844 4.740 -0.000 0.000 0.226 299 N C -0.204 175.273 175.510 -0.056 0.000 1.305 299 N CA 0.106 53.141 53.050 -0.025 0.000 0.890 299 N CB 1.120 39.568 38.487 -0.064 0.000 1.118 299 N HN 0.158 nan 8.380 nan 0.000 0.511 300 D N -0.010 120.373 120.400 -0.029 0.000 2.581 300 D HA 0.374 5.013 4.640 -0.000 0.000 0.232 300 D C -0.397 175.745 176.300 -0.263 0.000 1.143 300 D CA -0.157 53.707 54.000 -0.225 0.000 0.881 300 D CB 2.052 42.684 40.800 -0.280 0.000 1.500 300 D HN -0.183 nan 8.370 nan 0.000 0.458 301 Y N -0.653 119.449 120.300 -0.330 0.000 2.501 301 Y HA -0.259 4.291 4.550 -0.000 0.000 0.028 301 Y C 1.043 176.649 175.900 -0.490 0.000 1.696 301 Y CA 0.188 57.947 58.100 -0.569 0.000 1.423 301 Y CB -1.098 36.644 38.460 -1.198 0.000 2.068 301 Y HN 0.491 nan 8.280 nan 0.000 0.253 302 A N -0.037 122.599 122.820 -0.307 0.000 1.984 302 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 302 A C 0.256 177.748 177.584 -0.154 0.000 1.173 302 A CA 1.217 53.197 52.037 -0.095 0.000 0.673 302 A CB -0.495 18.610 19.000 0.176 0.000 0.830 302 A HN 0.669 nan 8.150 nan 0.000 0.453 303 Y N -1.469 118.687 120.300 -0.241 0.000 2.316 303 Y HA 0.508 5.058 4.550 -0.000 0.000 0.324 303 Y C 1.470 177.236 175.900 -0.224 0.000 1.267 303 Y CA -0.345 57.447 58.100 -0.513 0.000 1.311 303 Y CB -0.034 37.884 38.460 -0.903 0.000 1.267 303 Y HN 0.026 nan 8.280 nan 0.000 0.516 304 T N -1.523 113.018 114.554 -0.022 0.000 3.009 304 T HA 0.224 4.574 4.350 -0.000 0.000 0.258 304 T C 0.246 175.087 174.700 0.235 0.000 1.063 304 T CA 0.553 62.600 62.100 -0.087 0.000 1.139 304 T CB -0.188 68.454 68.868 -0.377 0.000 0.890 304 T HN 0.860 nan 8.240 nan 0.000 0.471 305 R N -0.588 120.072 120.500 0.267 0.000 2.728 305 R HA 0.646 4.986 4.340 -0.000 0.000 0.274 305 R C -2.343 173.960 176.300 0.004 0.000 1.032 305 R CA -1.120 55.129 56.100 0.248 0.000 0.866 305 R CB 1.263 31.657 30.300 0.156 0.000 1.263 305 R HN 0.015 nan 8.270 nan 0.000 0.475 306 V N 0.506 120.357 119.914 -0.106 0.000 2.604 306 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 306 V C -0.473 175.412 176.094 -0.348 0.000 1.043 306 V CA -0.815 61.217 62.300 -0.447 0.000 0.888 306 V CB 1.920 33.408 31.823 -0.558 0.000 0.995 306 V HN 0.830 nan 8.190 nan 0.000 0.429 307 S N 2.157 117.588 115.700 -0.447 0.000 2.542 307 S HA 0.575 5.044 4.470 -0.000 0.000 0.293 307 S C -0.798 173.467 174.600 -0.558 0.000 1.089 307 S CA -0.687 57.253 58.200 -0.433 0.000 0.961 307 S CB 2.085 65.027 63.200 -0.429 0.000 1.062 307 S HN 0.860 nan 8.310 nan 0.000 0.483 308 E N 1.368 121.337 120.200 -0.384 0.000 2.155 308 E HA 0.355 4.705 4.350 -0.000 0.000 0.264 308 E C -0.444 176.037 176.600 -0.198 0.000 0.886 308 E CA -0.423 55.827 56.400 -0.249 0.000 0.752 308 E CB 0.526 30.253 29.700 0.044 0.000 1.133 308 E HN 0.613 nan 8.360 nan 0.000 0.414 309 F N 3.109 123.018 119.950 -0.069 0.000 2.293 309 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 309 F C 2.015 177.731 175.800 -0.140 0.000 1.086 309 F CA 0.602 58.507 58.000 -0.158 0.000 1.375 309 F CB 0.116 38.955 39.000 -0.269 0.000 1.045 309 F HN 0.426 nan 8.300 nan 0.000 0.516 310 K N -0.494 119.930 120.400 0.040 0.000 2.147 310 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 310 K C 1.830 178.374 176.600 -0.093 0.000 1.049 310 K CA 1.121 57.379 56.287 -0.049 0.000 0.936 310 K CB -0.316 32.132 32.500 -0.087 0.000 0.722 310 K HN 0.378 nan 8.250 nan 0.000 0.446 311 H N 0.332 119.373 119.070 -0.049 0.000 2.353 311 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 311 H C 2.169 177.358 175.328 -0.232 0.000 1.090 311 H CA 1.454 57.479 56.048 -0.040 0.000 1.327 311 H CB -0.007 29.781 29.762 0.042 0.000 1.383 311 H HN 0.173 nan 8.280 nan 0.000 0.508 312 I N 0.465 120.948 120.570 -0.145 0.000 2.333 312 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 312 I C 2.752 178.637 176.117 -0.387 0.000 1.106 312 I CA 1.586 62.605 61.300 -0.469 0.000 1.411 312 I CB -0.131 37.823 38.000 -0.077 0.000 1.082 312 I HN 0.303 nan 8.210 nan 0.000 0.420 313 T N -2.318 112.135 114.554 -0.168 0.000 2.976 313 T HA 0.174 4.524 4.350 -0.000 0.000 0.257 313 T C 1.702 176.342 174.700 -0.099 0.000 1.051 313 T CA 0.757 62.787 62.100 -0.115 0.000 1.141 313 T CB 0.164 68.974 68.868 -0.097 0.000 0.881 313 T HN 0.491 nan 8.240 nan 0.000 0.461 314 G N 1.081 109.826 108.800 -0.092 0.000 2.157 314 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 314 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 314 G C -0.120 174.768 174.900 -0.021 0.000 0.982 314 G CA 0.217 45.286 45.100 -0.051 0.000 0.650 314 G HN 0.930 nan 8.290 nan 0.000 0.527 315 Q N 0.124 119.914 119.800 -0.017 0.000 2.361 315 Q HA 0.353 4.692 4.340 -0.000 0.000 0.276 315 Q C 0.646 176.675 176.000 0.048 0.000 1.022 315 Q CA -0.133 55.687 55.803 0.030 0.000 0.898 315 Q CB 0.359 29.117 28.738 0.034 0.000 1.246 315 Q HN 0.530 nan 8.270 nan 0.000 0.410 316 R N 3.059 123.607 120.500 0.080 0.000 2.312 316 R HA 0.304 4.644 4.340 -0.000 0.000 0.311 316 R C -1.338 175.061 176.300 0.165 0.000 1.004 316 R CA -0.312 55.841 56.100 0.087 0.000 0.902 316 R CB 0.844 31.178 30.300 0.057 0.000 1.073 316 R HN 0.730 nan 8.270 nan 0.000 0.457 317 H N 2.733 121.824 119.070 0.035 0.000 3.094 317 H HA 0.059 4.615 4.556 -0.000 0.000 0.346 317 H C -0.135 175.222 175.328 0.047 0.000 1.238 317 H CA -0.493 55.584 56.048 0.049 0.000 1.209 317 H CB 1.196 30.954 29.762 -0.007 0.000 1.911 317 H HN 0.960 nan 8.280 nan 0.000 0.540 318 H N 1.482 120.493 119.070 -0.098 0.000 2.548 318 H HA 0.200 4.756 4.556 -0.000 0.000 0.268 318 H C -0.228 175.189 175.328 0.148 0.000 0.975 318 H CA 0.045 56.098 56.048 0.008 0.000 1.195 318 H CB 1.095 30.815 29.762 -0.070 0.000 1.397 318 H HN 0.421 nan 8.280 nan 0.000 0.572 319 Q N 0.120 119.900 119.800 -0.033 0.000 2.852 319 Q HA 0.509 4.848 4.340 -0.000 0.000 0.262 319 Q C -0.785 175.238 176.000 0.038 0.000 1.051 319 Q CA -0.920 54.884 55.803 0.001 0.000 0.894 319 Q CB 2.531 31.209 28.738 -0.100 0.000 1.381 319 Q HN 0.170 nan 8.270 nan 0.000 0.501 320 T N -0.467 114.083 114.554 -0.007 0.000 2.932 320 T HA 0.499 4.849 4.350 -0.000 0.000 0.318 320 T C -1.584 173.124 174.700 0.013 0.000 1.265 320 T CA -0.412 61.677 62.100 -0.017 0.000 1.036 320 T CB 1.563 70.446 68.868 0.025 0.000 1.209 320 T HN 0.427 nan 8.240 nan 0.000 0.484 321 S N 1.467 117.175 115.700 0.014 0.000 2.532 321 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 321 S C -0.423 174.242 174.600 0.108 0.000 1.083 321 S CA -0.629 57.623 58.200 0.085 0.000 1.025 321 S CB 1.526 64.778 63.200 0.088 0.000 1.056 321 S HN 0.950 nan 8.310 nan 0.000 0.494 322 V N -0.058 119.909 119.914 0.088 0.000 3.160 322 V HA 0.971 5.091 4.120 -0.000 0.000 0.310 322 V C -0.946 175.072 176.094 -0.126 0.000 1.181 322 V CA -0.772 61.453 62.300 -0.124 0.000 1.047 322 V CB 1.720 33.448 31.823 -0.159 0.000 1.068 322 V HN 0.632 nan 8.190 nan 0.000 0.441 323 V N 1.495 121.176 119.914 -0.389 0.000 2.760 323 V HA 0.698 4.818 4.120 -0.000 0.000 0.309 323 V C -1.785 174.046 176.094 -0.440 0.000 1.077 323 V CA -0.427 61.668 62.300 -0.341 0.000 0.910 323 V CB 2.163 33.791 31.823 -0.324 0.000 1.008 323 V HN 0.897 nan 8.190 nan 0.000 0.424 324 Y N 3.652 123.826 120.300 -0.210 0.000 2.341 324 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 324 Y C 0.415 176.208 175.900 -0.178 0.000 1.014 324 Y CA -0.443 57.452 58.100 -0.341 0.000 1.111 324 Y CB 1.757 39.889 38.460 -0.547 0.000 1.194 324 Y HN 0.573 nan 8.280 nan 0.000 0.462 325 E N 3.161 123.301 120.200 -0.100 0.000 2.134 325 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 325 E C -1.650 174.817 176.600 -0.221 0.000 0.959 325 E CA -0.712 55.644 56.400 -0.073 0.000 0.783 325 E CB 1.038 30.749 29.700 0.019 0.000 1.095 325 E HN 0.489 nan 8.360 nan 0.000 0.399 326 Y N 3.064 123.330 120.300 -0.056 0.000 2.356 326 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 326 Y C -2.183 173.653 175.900 -0.108 0.000 0.958 326 Y CA -2.987 55.092 58.100 -0.034 0.000 1.196 326 Y CB 0.986 39.444 38.460 -0.003 0.000 1.137 326 Y HN 0.402 nan 8.280 nan 0.000 0.485 327 P HA 0.083 nan 4.420 nan 0.000 0.265 327 P C -0.421 176.875 177.300 -0.006 0.000 1.193 327 P CA 0.110 63.165 63.100 -0.076 0.000 0.765 327 P CB 0.651 32.258 31.700 -0.154 0.000 0.823 328 R N 2.233 122.733 120.500 -0.001 0.000 2.575 328 R HA 0.477 4.817 4.340 -0.000 0.000 0.293 328 R C 0.768 177.089 176.300 0.036 0.000 0.983 328 R CA -0.835 55.281 56.100 0.026 0.000 0.887 328 R CB 1.803 32.128 30.300 0.041 0.000 1.184 328 R HN 0.394 nan 8.270 nan 0.000 0.445 329 A N 1.967 124.810 122.820 0.039 0.000 1.968 329 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 329 A C 0.521 178.143 177.584 0.064 0.000 1.169 329 A CA 1.251 53.323 52.037 0.057 0.000 0.638 329 A CB 0.095 19.127 19.000 0.053 0.000 0.812 329 A HN 0.583 nan 8.150 nan 0.000 0.446 330 E N -2.251 117.977 120.200 0.048 0.000 2.207 330 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 330 E C 0.040 176.661 176.600 0.034 0.000 0.927 330 E CA 0.637 57.062 56.400 0.041 0.000 0.799 330 E CB 1.716 31.433 29.700 0.029 0.000 1.172 330 E HN 0.735 nan 8.360 nan 0.000 0.404 331 G N 2.201 111.012 108.800 0.019 0.000 2.347 331 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.341 331 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.341 331 G C -1.384 173.468 174.900 -0.080 0.000 1.287 331 G CA -0.985 44.113 45.100 -0.003 0.000 0.984 331 G HN 0.514 nan 8.290 nan 0.000 0.526 332 D N 2.215 122.522 120.400 -0.156 0.000 2.533 332 D HA 0.327 4.966 4.640 -0.000 0.000 0.236 332 D C -1.613 174.331 176.300 -0.593 0.000 1.137 332 D CA 0.103 53.900 54.000 -0.338 0.000 0.867 332 D CB 0.903 41.490 40.800 -0.356 0.000 1.170 332 D HN 0.256 nan 8.370 nan 0.000 0.474 333 P HA 0.008 nan 4.420 nan 0.000 0.271 333 P C -0.372 176.697 177.300 -0.385 0.000 1.233 333 P CA 0.319 63.207 63.100 -0.353 0.000 0.764 333 P CB 0.243 31.591 31.700 -0.588 0.000 0.825 334 Y N 1.520 121.868 120.300 0.079 0.000 2.589 334 Y HA 0.195 4.745 4.550 -0.000 0.000 0.271 334 Y C 0.428 176.191 175.900 -0.229 0.000 1.107 334 Y CA -0.207 57.860 58.100 -0.056 0.000 1.273 334 Y CB 0.515 38.974 38.460 -0.001 0.000 1.266 334 Y HN 0.210 nan 8.280 nan 0.000 0.504 335 Y N 0.809 121.224 120.300 0.192 0.000 2.391 335 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 335 Y C -2.688 173.277 175.900 0.108 0.000 0.965 335 Y CA -3.440 54.686 58.100 0.043 0.000 1.067 335 Y CB 1.299 39.681 38.460 -0.130 0.000 1.199 335 Y HN -0.214 nan 8.280 nan 0.000 0.450 336 P HA 0.178 nan 4.420 nan 0.000 0.274 336 P C -0.924 176.300 177.300 -0.128 0.000 1.237 336 P CA -0.375 62.437 63.100 -0.481 0.000 0.793 336 P CB 0.925 31.939 31.700 -1.143 0.000 0.977 337 V N 3.539 123.400 119.914 -0.087 0.000 2.257 337 V HA 0.229 4.349 4.120 -0.000 0.000 0.269 337 V C -2.205 173.870 176.094 -0.033 0.000 1.040 337 V CA -1.744 60.586 62.300 0.050 0.000 0.813 337 V CB 0.784 32.714 31.823 0.178 0.000 1.065 337 V HN 0.479 nan 8.190 nan 0.000 0.457 338 P HA 0.211 nan 4.420 nan 0.000 0.266 338 P C -0.232 177.022 177.300 -0.076 0.000 1.419 338 P CA 0.219 63.277 63.100 -0.070 0.000 1.112 338 P CB -0.004 31.654 31.700 -0.070 0.000 1.438 339 R N 2.831 123.331 120.500 -0.000 0.000 2.739 339 R HA 0.497 4.837 4.340 -0.000 0.000 0.271 339 R C -2.712 173.605 176.300 0.029 0.000 1.010 339 R CA -2.168 53.928 56.100 -0.006 0.000 0.897 339 R CB 0.119 30.408 30.300 -0.018 0.000 1.236 339 R HN -0.125 nan 8.270 nan 0.000 0.466 340 P HA -0.290 nan 4.420 nan 0.000 0.215 340 P C 0.829 178.146 177.300 0.028 0.000 1.163 340 P CA 2.116 65.230 63.100 0.022 0.000 0.894 340 P CB 0.098 31.803 31.700 0.010 0.000 0.791 341 E N -1.083 119.133 120.200 0.026 0.000 2.153 341 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 341 E C 1.586 178.207 176.600 0.035 0.000 0.988 341 E CA 1.116 57.532 56.400 0.026 0.000 0.811 341 E CB -0.935 28.781 29.700 0.027 0.000 0.746 341 E HN 0.191 nan 8.360 nan 0.000 0.466 342 N N 1.010 119.742 118.700 0.054 0.000 2.354 342 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 342 N C 1.719 177.262 175.510 0.055 0.000 1.021 342 N CA 1.192 54.276 53.050 0.057 0.000 0.887 342 N CB -0.204 38.361 38.487 0.129 0.000 0.974 342 N HN 0.344 nan 8.380 nan 0.000 0.437 343 A N 1.525 124.402 122.820 0.095 0.000 1.902 343 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 343 A C 2.076 179.709 177.584 0.082 0.000 1.181 343 A CA 1.402 53.513 52.037 0.122 0.000 0.623 343 A CB -0.443 18.617 19.000 0.099 0.000 0.818 343 A HN 0.339 nan 8.150 nan 0.000 0.443 344 E N -0.226 119.992 120.200 0.030 0.000 2.017 344 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 344 E C 2.035 178.607 176.600 -0.046 0.000 0.997 344 E CA 1.092 57.481 56.400 -0.018 0.000 0.804 344 E CB -0.372 29.311 29.700 -0.028 0.000 0.757 344 E HN 0.552 nan 8.360 nan 0.000 0.448 345 L N 0.540 121.752 121.223 -0.020 0.000 2.051 345 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 345 L C 2.631 179.528 176.870 0.044 0.000 1.076 345 L CA 1.611 56.449 54.840 -0.004 0.000 0.758 345 L CB -0.286 41.806 42.059 0.054 0.000 0.890 345 L HN 0.267 nan 8.230 nan 0.000 0.433 346 Y N 0.785 121.016 120.300 -0.114 0.000 2.181 346 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 346 Y C 2.477 178.364 175.900 -0.021 0.000 1.146 346 Y CA 1.822 59.853 58.100 -0.114 0.000 1.164 346 Y CB -0.275 37.992 38.460 -0.323 0.000 0.982 346 Y HN 0.048 nan 8.280 nan 0.000 0.515 347 K N 0.344 120.574 120.400 -0.284 0.000 2.152 347 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 347 K C 2.063 178.431 176.600 -0.386 0.000 1.048 347 K CA 1.537 57.599 56.287 -0.376 0.000 0.933 347 K CB 0.004 32.390 32.500 -0.190 0.000 0.721 347 K HN 0.248 nan 8.250 nan 0.000 0.447 348 K N -0.071 120.089 120.400 -0.399 0.000 2.001 348 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 348 K C 2.180 178.488 176.600 -0.487 0.000 1.050 348 K CA 1.840 57.753 56.287 -0.623 0.000 0.934 348 K CB -0.651 31.206 32.500 -1.072 0.000 0.718 348 K HN 0.289 nan 8.250 nan 0.000 0.443 349 Y N 1.540 121.690 120.300 -0.249 0.000 2.242 349 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 349 Y C 2.685 178.396 175.900 -0.314 0.000 1.137 349 Y CA 1.267 59.290 58.100 -0.130 0.000 1.181 349 Y CB -0.173 38.352 38.460 0.109 0.000 0.989 349 Y HN 0.289 nan 8.280 nan 0.000 0.527 350 E N 0.336 120.278 120.200 -0.429 0.000 2.118 350 E HA -0.251 4.098 4.350 -0.000 0.000 0.195 350 E C 2.323 178.757 176.600 -0.277 0.000 0.992 350 E CA 1.016 57.122 56.400 -0.490 0.000 0.804 350 E CB -0.162 29.079 29.700 -0.765 0.000 0.741 350 E HN 0.447 nan 8.360 nan 0.000 0.458 351 A N 1.037 123.695 122.820 -0.271 0.000 1.902 351 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 351 A C 2.192 179.662 177.584 -0.191 0.000 1.181 351 A CA 1.092 53.010 52.037 -0.198 0.000 0.623 351 A CB -0.600 18.278 19.000 -0.204 0.000 0.818 351 A HN 0.298 nan 8.150 nan 0.000 0.443 352 L N -0.909 120.136 121.223 -0.297 0.000 2.083 352 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 352 L C 3.102 179.836 176.870 -0.227 0.000 1.083 352 L CA 1.066 55.634 54.840 -0.453 0.000 0.752 352 L CB -0.759 40.624 42.059 -1.126 0.000 0.899 352 L HN 0.458 nan 8.230 nan 0.000 0.433 353 A N 0.335 123.065 122.820 -0.150 0.000 1.858 353 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 353 A C 1.917 179.541 177.584 0.066 0.000 1.190 353 A CA 1.899 53.887 52.037 -0.083 0.000 0.617 353 A CB -0.599 18.055 19.000 -0.576 0.000 0.827 353 A HN 0.397 nan 8.150 nan 0.000 0.443 354 D N 0.290 120.695 120.400 0.009 0.000 2.221 354 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 354 D C 2.041 178.394 176.300 0.089 0.000 0.982 354 D CA 1.393 55.432 54.000 0.065 0.000 0.857 354 D CB -0.290 40.522 40.800 0.020 0.000 0.934 354 D HN 0.486 nan 8.370 nan 0.000 0.475 355 A N 1.386 124.245 122.820 0.065 0.000 1.898 355 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 355 A C 1.509 179.189 177.584 0.159 0.000 1.183 355 A CA 0.773 52.858 52.037 0.079 0.000 0.622 355 A CB -0.569 18.447 19.000 0.026 0.000 0.824 355 A HN 0.224 nan 8.150 nan 0.000 0.444 356 A N 0.093 123.068 122.820 0.259 0.000 2.608 356 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 356 A C 0.187 177.942 177.584 0.286 0.000 1.018 356 A CA 0.465 52.724 52.037 0.371 0.000 0.766 356 A CB -0.191 19.175 19.000 0.611 0.000 0.928 356 A HN 0.463 nan 8.150 nan 0.000 0.512 357 Q N 1.522 121.466 119.800 0.240 0.000 2.257 357 Q HA 0.420 4.759 4.340 -0.000 0.000 0.255 357 Q C -0.354 175.777 176.000 0.217 0.000 0.920 357 Q CA 0.569 56.489 55.803 0.196 0.000 0.927 357 Q CB 0.921 29.743 28.738 0.139 0.000 1.229 357 Q HN 0.802 nan 8.270 nan 0.000 0.433 358 D N 0.652 121.220 120.400 0.281 0.000 2.740 358 D HA -0.165 4.475 4.640 -0.000 0.000 0.231 358 D C -1.076 175.234 176.300 0.017 0.000 1.194 358 D CA 0.468 54.726 54.000 0.430 0.000 0.673 358 D CB -1.793 39.263 40.800 0.426 0.000 0.995 358 D HN 0.137 nan 8.370 nan 0.000 0.411 359 V N -0.674 119.286 119.914 0.078 0.000 2.733 359 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 359 V C 0.221 176.353 176.094 0.064 0.000 1.084 359 V CA -0.761 61.434 62.300 -0.176 0.000 0.905 359 V CB 2.478 34.279 31.823 -0.036 0.000 1.010 359 V HN 0.250 nan 8.190 nan 0.000 0.424 360 T N 4.759 119.287 114.554 -0.044 0.000 2.823 360 T HA 0.706 5.056 4.350 -0.000 0.000 0.279 360 T C -0.920 173.750 174.700 -0.049 0.000 0.998 360 T CA -0.134 62.075 62.100 0.182 0.000 0.994 360 T CB 0.852 69.911 68.868 0.317 0.000 0.960 360 T HN 0.303 nan 8.240 nan 0.000 0.448 361 F N 2.461 122.466 119.950 0.091 0.000 2.411 361 F HA 0.666 5.193 4.527 -0.000 0.000 0.352 361 F C 0.171 176.033 175.800 0.103 0.000 1.123 361 F CA -0.836 57.215 58.000 0.085 0.000 1.044 361 F CB 1.539 40.620 39.000 0.136 0.000 1.135 361 F HN 0.238 nan 8.300 nan 0.000 0.461 362 V N 2.955 122.973 119.914 0.173 0.000 2.932 362 V HA 0.973 5.093 4.120 -0.000 0.000 0.307 362 V C -0.528 175.632 176.094 0.110 0.000 1.147 362 V CA 0.160 62.553 62.300 0.154 0.000 0.951 362 V CB 1.464 33.354 31.823 0.111 0.000 1.031 362 V HN 1.222 nan 8.190 nan 0.000 0.426 363 G N 4.752 113.651 108.800 0.165 0.000 2.440 363 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.684 363 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.684 363 G C 0.091 175.097 174.900 0.177 0.000 1.309 363 G CA 0.191 45.384 45.100 0.155 0.000 0.931 363 G HN 1.414 nan 8.290 nan 0.000 0.612 364 R N -0.258 120.351 120.500 0.181 0.000 2.096 364 R HA -0.058 4.282 4.340 -0.000 0.000 0.240 364 R C 2.207 178.566 176.300 0.097 0.000 1.139 364 R CA 2.298 58.483 56.100 0.142 0.000 0.952 364 R CB -0.365 30.028 30.300 0.156 0.000 0.854 364 R HN 0.557 nan 8.270 nan 0.000 0.436 365 L N -0.117 121.164 121.223 0.097 0.000 2.068 365 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 365 L C 2.778 179.787 176.870 0.232 0.000 1.076 365 L CA 0.989 55.917 54.840 0.147 0.000 0.753 365 L CB -0.521 41.514 42.059 -0.039 0.000 0.910 365 L HN 0.296 nan 8.230 nan 0.000 0.439 366 A N -0.029 122.888 122.820 0.162 0.000 2.015 366 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 366 A C 2.166 179.981 177.584 0.385 0.000 1.163 366 A CA 1.985 54.206 52.037 0.307 0.000 0.646 366 A CB -0.671 18.455 19.000 0.210 0.000 0.806 366 A HN 0.502 nan 8.150 nan 0.000 0.448 367 T N -7.191 107.513 114.554 0.251 0.000 3.085 367 T HA 0.205 4.555 4.350 -0.000 0.000 0.264 367 T C 0.260 174.903 174.700 -0.095 0.000 1.019 367 T CA 0.125 62.347 62.100 0.204 0.000 0.910 367 T CB -0.462 68.529 68.868 0.205 0.000 1.059 367 T HN 0.669 nan 8.240 nan 0.000 0.542 368 Y N 1.961 122.113 120.300 -0.247 0.000 3.001 368 Y HA -0.248 4.302 4.550 -0.000 0.000 0.187 368 Y C -0.291 175.402 175.900 -0.345 0.000 1.462 368 Y CA 0.064 57.927 58.100 -0.395 0.000 0.936 368 Y CB -1.660 36.224 38.460 -0.960 0.000 1.337 368 Y HN 0.461 nan 8.280 nan 0.000 0.428 369 R N 1.745 122.062 120.500 -0.306 0.000 2.575 369 R HA 0.255 4.595 4.340 -0.000 0.000 0.293 369 R C -0.889 175.283 176.300 -0.214 0.000 0.983 369 R CA -1.122 54.734 56.100 -0.407 0.000 0.887 369 R CB 0.914 30.699 30.300 -0.858 0.000 1.184 369 R HN 0.178 nan 8.270 nan 0.000 0.445 370 Y N 4.067 124.235 120.300 -0.219 0.000 2.758 370 Y HA 0.053 4.603 4.550 -0.000 0.000 0.351 370 Y C -0.979 174.999 175.900 0.130 0.000 1.214 370 Y CA -0.438 57.670 58.100 0.013 0.000 1.983 370 Y CB -0.471 38.049 38.460 0.099 0.000 2.062 370 Y HN 0.367 nan 8.280 nan 0.000 0.416 371 Y N 1.665 122.130 120.300 0.275 0.000 2.308 371 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 371 Y C 0.726 176.702 175.900 0.126 0.000 1.111 371 Y CA -1.396 56.790 58.100 0.144 0.000 1.179 371 Y CB 0.531 39.046 38.460 0.091 0.000 1.201 371 Y HN 0.297 nan 8.280 nan 0.000 0.483 372 N N 2.577 121.395 118.700 0.197 0.000 2.381 372 N HA 0.133 4.873 4.740 -0.000 0.000 0.254 372 N C 1.366 176.829 175.510 -0.078 0.000 1.264 372 N CA -0.125 52.950 53.050 0.043 0.000 0.942 372 N CB 0.525 38.953 38.487 -0.098 0.000 1.190 372 N HN 0.676 nan 8.380 nan 0.000 0.495 373 M N 0.285 119.811 119.600 -0.124 0.000 2.088 373 M HA -0.242 4.238 4.480 -0.000 0.000 0.256 373 M C 1.455 177.508 176.300 -0.413 0.000 1.071 373 M CA 1.754 56.885 55.300 -0.281 0.000 1.097 373 M CB -0.376 32.107 32.600 -0.196 0.000 1.315 373 M HN 0.599 nan 8.290 nan 0.000 0.406 374 D N -0.259 119.899 120.400 -0.404 0.000 2.178 374 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 374 D C 1.639 177.768 176.300 -0.286 0.000 0.974 374 D CA 1.369 55.180 54.000 -0.316 0.000 0.841 374 D CB -0.597 39.903 40.800 -0.500 0.000 0.953 374 D HN 0.515 nan 8.370 nan 0.000 0.478 375 Q N 0.210 119.797 119.800 -0.356 0.000 2.167 375 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 375 Q C 2.565 178.250 176.000 -0.526 0.000 0.970 375 Q CA 0.814 56.315 55.803 -0.505 0.000 0.855 375 Q CB 0.188 28.499 28.738 -0.711 0.000 0.911 375 Q HN 0.198 nan 8.270 nan 0.000 0.438 376 V N -0.001 119.729 119.914 -0.306 0.000 2.379 376 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 376 V C 2.160 178.214 176.094 -0.066 0.000 1.044 376 V CA 1.187 63.426 62.300 -0.101 0.000 1.036 376 V CB -0.226 31.631 31.823 0.056 0.000 0.664 376 V HN 0.175 nan 8.190 nan 0.000 0.453 377 V N 0.350 120.197 119.914 -0.112 0.000 2.343 377 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 377 V C 2.687 178.729 176.094 -0.087 0.000 1.051 377 V CA 2.095 64.369 62.300 -0.043 0.000 1.036 377 V CB -1.060 30.760 31.823 -0.004 0.000 0.654 377 V HN 0.566 nan 8.190 nan 0.000 0.451 378 A N -0.806 121.943 122.820 -0.118 0.000 1.858 378 A HA -0.319 4.001 4.320 -0.000 0.000 0.216 378 A C 2.265 179.801 177.584 -0.080 0.000 1.190 378 A CA 2.154 54.125 52.037 -0.110 0.000 0.617 378 A CB -0.646 18.274 19.000 -0.133 0.000 0.827 378 A HN 0.590 nan 8.150 nan 0.000 0.443 379 Q N -0.562 119.183 119.800 -0.092 0.000 2.096 379 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 379 Q C 2.155 178.177 176.000 0.036 0.000 0.982 379 Q CA 1.829 57.631 55.803 -0.001 0.000 0.850 379 Q CB -0.337 28.434 28.738 0.056 0.000 0.901 379 Q HN 0.616 nan 8.270 nan 0.000 0.422 380 A N 0.601 123.432 122.820 0.018 0.000 1.898 380 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 380 A C 2.046 179.639 177.584 0.015 0.000 1.181 380 A CA 0.974 53.028 52.037 0.029 0.000 0.620 380 A CB -0.625 18.388 19.000 0.023 0.000 0.819 380 A HN 0.449 nan 8.150 nan 0.000 0.442 381 L N -0.782 120.410 121.223 -0.052 0.000 2.083 381 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 381 L C 3.045 179.953 176.870 0.064 0.000 1.083 381 L CA 1.042 55.848 54.840 -0.056 0.000 0.752 381 L CB -0.456 41.501 42.059 -0.169 0.000 0.899 381 L HN 0.468 nan 8.230 nan 0.000 0.433 382 A N -0.727 122.118 122.820 0.042 0.000 1.897 382 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 382 A C 2.317 179.946 177.584 0.074 0.000 1.181 382 A CA 1.980 54.050 52.037 0.054 0.000 0.620 382 A CB -0.747 18.279 19.000 0.043 0.000 0.821 382 A HN 0.341 nan 8.150 nan 0.000 0.443 383 T N -0.550 114.060 114.554 0.093 0.000 2.833 383 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 383 T C 1.542 176.311 174.700 0.115 0.000 1.054 383 T CA 1.486 63.648 62.100 0.104 0.000 1.135 383 T CB -0.375 68.563 68.868 0.117 0.000 0.869 383 T HN 0.496 nan 8.240 nan 0.000 0.466 384 F N 2.481 122.419 119.950 -0.019 0.000 2.134 384 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 384 F C 2.282 178.074 175.800 -0.012 0.000 1.097 384 F CA 1.116 59.096 58.000 -0.034 0.000 1.264 384 F CB -0.231 38.736 39.000 -0.055 0.000 1.001 384 F HN -0.054 nan 8.300 nan 0.000 0.479 385 R N 0.109 120.518 120.500 -0.152 0.000 2.070 385 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 385 R C 2.393 178.591 176.300 -0.170 0.000 1.137 385 R CA 1.567 57.527 56.100 -0.233 0.000 0.945 385 R CB -0.640 29.621 30.300 -0.065 0.000 0.845 385 R HN 0.257 nan 8.270 nan 0.000 0.430 386 R N 0.501 120.960 120.500 -0.067 0.000 2.119 386 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 386 R C 2.217 178.484 176.300 -0.055 0.000 1.146 386 R CA 1.347 57.427 56.100 -0.033 0.000 0.962 386 R CB -0.450 29.861 30.300 0.020 0.000 0.863 386 R HN 0.084 nan 8.270 nan 0.000 0.442 387 L N 0.757 121.935 121.223 -0.076 0.000 2.131 387 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 387 L C 1.479 178.280 176.870 -0.114 0.000 1.092 387 L CA 1.733 56.532 54.840 -0.069 0.000 0.759 387 L CB -0.450 41.589 42.059 -0.034 0.000 0.903 387 L HN 0.230 nan 8.230 nan 0.000 0.435 388 Q N -2.073 117.597 119.800 -0.218 0.000 3.036 388 Q HA 0.389 4.729 4.340 -0.000 0.000 0.195 388 Q C 0.587 176.509 176.000 -0.129 0.000 1.139 388 Q CA -0.252 55.433 55.803 -0.197 0.000 0.544 388 Q CB -0.439 28.095 28.738 -0.340 0.000 4.824 388 Q HN 0.236 nan 8.270 nan 0.000 0.325 389 G N 0.000 108.730 108.800 -0.116 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 45.058 45.100 -0.069 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925