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 1ag8_1_D DATA FIRST_RESID 8 DATA SEQUENCE VPTPNQQPEV LYNQIFINNE WHDAVSKKTF PTVNPSTGDV ICHVAEGDKA DATA SEQUENCE DVDRAVKAAR AAFQLGSPWR RMDASERGRL LNRLADLIER DRTYLAALET DATA SEQUENCE LDNGKPYIIS YLVDLDMVLK CLRYYAGWAD KYHGKTIPID GDYFSYTRHE DATA SEQUENCE PVGVCGQIIP WNFPLLMQAW KLGPALATGN VVVMKVAEQT PLTALYVANL DATA SEQUENCE IKEAGFPPGV VNVIPGFGPT AGAAIASHED VDKVAFTGST EVGHLIQVAA DATA SEQUENCE GKSNLKRVTL EIGGKSPNII MSDADMDWAV EQAHFALFFN QGQCCCAGSR DATA SEQUENCE TFVQEDIYAE FVERSVARAK SRVVGNPFDS RTEQGPQVDE TQFKKVLGYI DATA SEQUENCE KSGKEEGLKL LCGGGAAADR GYFIQPTVFG DLQDGMTIAK EEIFGPVMQI DATA SEQUENCE LKFKSMEEVV GRANNSKYGL AAAVFTKDLD KANYLSQALQ AGTVWVNCYD DATA SEQUENCE VFGAQSPFGG YKLSGSGREL GEYGLQAYTE VKTVTVRVPQ KNS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.957 176.094 -0.229 0.000 1.182 8 V CA 0.000 62.088 62.300 -0.354 0.000 1.235 8 V CB 0.000 31.659 31.823 -0.274 0.000 1.184 9 P HA 0.264 nan 4.420 nan 0.000 0.272 9 P C -0.066 177.249 177.300 0.026 0.000 1.223 9 P CA -0.021 63.039 63.100 -0.067 0.000 0.784 9 P CB 0.595 32.286 31.700 -0.015 0.000 0.923 10 T N 4.427 118.981 114.554 0.000 0.000 2.817 10 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 10 T C -1.562 173.064 174.700 -0.123 0.000 0.958 10 T CA -0.385 61.687 62.100 -0.047 0.000 1.157 10 T CB -0.192 68.640 68.868 -0.060 0.000 0.898 10 T HN 0.451 nan 8.240 nan 0.000 0.536 11 P HA 0.257 nan 4.420 nan 0.000 0.278 11 P C -0.648 176.401 177.300 -0.418 0.000 1.266 11 P CA -0.776 62.023 63.100 -0.501 0.000 0.807 11 P CB 0.759 31.710 31.700 -1.249 0.000 1.094 12 N N 1.121 119.616 118.700 -0.343 0.000 2.439 12 N HA 0.023 4.763 4.740 -0.000 0.000 0.249 12 N C 1.102 176.283 175.510 -0.548 0.000 1.003 12 N CA -0.127 52.733 53.050 -0.317 0.000 0.942 12 N CB 0.600 39.006 38.487 -0.136 0.000 1.115 12 N HN 0.167 nan 8.380 nan 0.000 0.505 13 Q N 2.170 121.533 119.800 -0.729 0.000 2.297 13 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 13 Q C -0.252 175.476 176.000 -0.453 0.000 0.981 13 Q CA 1.359 56.549 55.803 -1.021 0.000 0.876 13 Q CB 0.058 28.419 28.738 -0.629 0.000 0.921 13 Q HN 0.698 nan 8.270 nan 0.000 0.446 14 Q N 0.766 120.413 119.800 -0.256 0.000 3.122 14 Q HA 0.251 4.591 4.340 -0.000 0.000 0.282 14 Q C -2.406 173.559 176.000 -0.057 0.000 0.947 14 Q CA -1.392 54.348 55.803 -0.105 0.000 0.812 14 Q CB 1.601 30.288 28.738 -0.085 0.000 1.333 14 Q HN 0.078 nan 8.270 nan 0.000 0.430 15 P HA -0.052 nan 4.420 nan 0.000 0.271 15 P C -0.371 176.983 177.300 0.090 0.000 1.216 15 P CA -0.065 63.069 63.100 0.057 0.000 0.776 15 P CB 1.096 32.794 31.700 -0.002 0.000 0.881 16 E N 1.699 121.982 120.200 0.138 0.000 2.360 16 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 16 E C -0.676 176.000 176.600 0.125 0.000 1.022 16 E CA -0.532 55.914 56.400 0.077 0.000 0.887 16 E CB 0.715 30.421 29.700 0.009 0.000 0.990 16 E HN 0.171 nan 8.360 nan 0.000 0.426 17 V N 7.090 127.027 119.914 0.039 0.000 2.385 17 V HA 0.064 4.184 4.120 -0.000 0.000 0.269 17 V C 1.008 177.059 176.094 -0.071 0.000 1.043 17 V CA -0.025 62.291 62.300 0.028 0.000 0.906 17 V CB 0.942 32.759 31.823 -0.011 0.000 0.995 17 V HN 0.723 nan 8.190 nan 0.000 0.467 18 L N 4.464 125.625 121.223 -0.103 0.000 2.408 18 L HA 0.282 4.621 4.340 -0.000 0.000 0.215 18 L C -0.241 176.078 176.870 -0.919 0.000 1.081 18 L CA 0.623 55.183 54.840 -0.466 0.000 0.840 18 L CB 0.063 41.828 42.059 -0.490 0.000 1.002 18 L HN 0.503 nan 8.230 nan 0.000 0.468 19 Y N 0.556 120.725 120.300 -0.218 0.000 2.406 19 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 19 Y C 0.121 175.787 175.900 -0.390 0.000 0.975 19 Y CA -1.346 56.404 58.100 -0.584 0.000 1.056 19 Y CB 1.089 38.960 38.460 -0.982 0.000 1.210 19 Y HN 0.007 nan 8.280 nan 0.000 0.448 20 N N 0.291 118.833 118.700 -0.264 0.000 2.381 20 N HA 0.157 4.896 4.740 -0.000 0.000 0.257 20 N C -0.732 174.761 175.510 -0.028 0.000 1.409 20 N CA -0.315 52.666 53.050 -0.115 0.000 0.836 20 N CB 0.204 38.620 38.487 -0.118 0.000 1.384 20 N HN 0.734 nan 8.380 nan 0.000 0.490 21 Q N -0.198 119.653 119.800 0.085 0.000 3.105 21 Q HA 0.587 4.927 4.340 -0.000 0.000 0.280 21 Q C -0.495 175.843 176.000 0.564 0.000 1.042 21 Q CA -0.957 55.031 55.803 0.309 0.000 0.857 21 Q CB 1.704 30.662 28.738 0.367 0.000 1.468 21 Q HN 0.120 nan 8.270 nan 0.000 0.494 22 I N 1.208 122.058 120.570 0.467 0.000 2.365 22 I HA 0.241 4.410 4.170 -0.000 0.000 0.291 22 I C -0.996 175.254 176.117 0.220 0.000 1.004 22 I CA -0.315 61.185 61.300 0.333 0.000 1.311 22 I CB 0.648 38.772 38.000 0.208 0.000 1.401 22 I HN 0.378 nan 8.210 nan 0.000 0.491 23 F N 7.474 127.285 119.950 -0.232 0.000 2.388 23 F HA 0.537 5.064 4.527 -0.000 0.000 0.358 23 F C -0.104 175.475 175.800 -0.368 0.000 1.122 23 F CA -0.219 57.363 58.000 -0.697 0.000 1.056 23 F CB 0.584 38.900 39.000 -1.140 0.000 1.155 23 F HN 0.312 nan 8.300 nan 0.000 0.461 24 I N 2.541 122.738 120.570 -0.621 0.000 4.786 24 I HA 0.107 4.277 4.170 -0.000 0.000 0.248 24 I C 0.454 176.236 176.117 -0.559 0.000 0.841 24 I CA -0.636 60.422 61.300 -0.404 0.000 2.395 24 I CB -0.102 37.801 38.000 -0.161 0.000 1.493 24 I HN 0.303 nan 8.210 nan 0.000 0.494 25 N N 2.969 121.422 118.700 -0.412 0.000 3.210 25 N HA 0.088 4.828 4.740 -0.000 0.000 0.314 25 N C -0.655 174.557 175.510 -0.496 0.000 1.291 25 N CA 0.374 53.213 53.050 -0.353 0.000 1.202 25 N CB -0.857 37.522 38.487 -0.181 0.000 1.475 25 N HN 0.375 nan 8.380 nan 0.000 0.554 26 N N 0.004 118.149 118.700 -0.926 0.000 2.741 26 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 26 N C -0.989 174.018 175.510 -0.839 0.000 1.115 26 N CA 0.673 53.138 53.050 -0.975 0.000 0.724 26 N CB -0.455 37.846 38.487 -0.311 0.000 1.090 26 N HN 0.539 nan 8.380 nan 0.000 0.558 27 E N -0.727 118.878 120.200 -0.991 0.000 2.317 27 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 27 E C -1.090 175.062 176.600 -0.747 0.000 0.885 27 E CA -0.640 55.371 56.400 -0.649 0.000 0.760 27 E CB 1.240 30.689 29.700 -0.418 0.000 1.227 27 E HN 0.127 nan 8.360 nan 0.000 0.434 28 W N 1.211 122.304 121.300 -0.345 0.000 2.390 28 W HA 0.393 5.053 4.660 -0.000 0.000 0.312 28 W C 0.095 176.378 176.519 -0.395 0.000 1.123 28 W CA -0.115 57.124 57.345 -0.177 0.000 1.202 28 W CB 0.873 30.366 29.460 0.055 0.000 1.251 28 W HN 0.502 nan 8.180 nan 0.000 0.511 29 H N 0.313 119.560 119.070 0.296 0.000 3.008 29 H HA 0.220 4.776 4.556 -0.000 0.000 0.354 29 H C -0.722 174.704 175.328 0.164 0.000 1.252 29 H CA -1.195 54.956 56.048 0.171 0.000 1.117 29 H CB 1.721 31.532 29.762 0.082 0.000 1.857 29 H HN 0.189 nan 8.280 nan 0.000 0.547 30 D N 0.403 120.960 120.400 0.262 0.000 2.383 30 D HA 0.372 5.012 4.640 -0.000 0.000 0.248 30 D C 0.236 176.621 176.300 0.142 0.000 1.170 30 D CA -0.352 53.747 54.000 0.165 0.000 0.977 30 D CB 0.829 41.698 40.800 0.114 0.000 1.120 30 D HN 0.613 nan 8.370 nan 0.000 0.481 31 A N 0.319 123.207 122.820 0.113 0.000 2.406 31 A HA 0.140 4.460 4.320 -0.000 0.000 0.243 31 A C 1.513 179.139 177.584 0.070 0.000 1.082 31 A CA -0.486 51.608 52.037 0.096 0.000 0.786 31 A CB 0.238 19.295 19.000 0.095 0.000 1.029 31 A HN 0.392 nan 8.150 nan 0.000 0.495 32 V N 1.486 121.432 119.914 0.055 0.000 2.469 32 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 32 V C 2.584 178.703 176.094 0.041 0.000 1.064 32 V CA 2.589 64.910 62.300 0.035 0.000 1.066 32 V CB -0.653 31.188 31.823 0.029 0.000 0.667 32 V HN 0.971 nan 8.190 nan 0.000 0.461 33 S N -1.578 114.155 115.700 0.054 0.000 2.496 33 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 33 S C 1.303 175.937 174.600 0.057 0.000 0.996 33 S CA 0.674 58.907 58.200 0.056 0.000 0.927 33 S CB -0.252 62.988 63.200 0.068 0.000 0.774 33 S HN 0.626 nan 8.310 nan 0.000 0.524 34 K N -0.287 120.149 120.400 0.060 0.000 3.500 34 K HA -0.147 4.173 4.320 -0.000 0.000 0.313 34 K C -0.389 176.249 176.600 0.064 0.000 1.338 34 K CA 0.836 57.157 56.287 0.057 0.000 0.963 34 K CB -1.268 31.258 32.500 0.044 0.000 1.267 34 K HN 0.416 nan 8.250 nan 0.000 0.448 35 K N 1.478 121.927 120.400 0.081 0.000 2.295 35 K HA 0.175 4.495 4.320 -0.000 0.000 0.270 35 K C 0.560 177.229 176.600 0.115 0.000 1.011 35 K CA 0.672 57.022 56.287 0.105 0.000 0.953 35 K CB 0.959 33.535 32.500 0.127 0.000 0.956 35 K HN 0.253 nan 8.250 nan 0.000 0.477 36 T N -0.765 113.874 114.554 0.141 0.000 2.883 36 T HA 0.682 5.032 4.350 -0.000 0.000 0.296 36 T C -0.864 173.978 174.700 0.237 0.000 1.117 36 T CA -1.016 61.153 62.100 0.116 0.000 1.006 36 T CB 0.814 69.732 68.868 0.084 0.000 1.191 36 T HN 0.453 nan 8.240 nan 0.000 0.508 37 F N -0.720 119.266 119.950 0.061 0.000 2.588 37 F HA 0.893 5.420 4.527 -0.000 0.000 0.314 37 F C -3.085 172.575 175.800 -0.233 0.000 1.069 37 F CA -2.963 55.035 58.000 -0.004 0.000 0.931 37 F CB 1.304 40.273 39.000 -0.053 0.000 1.260 37 F HN 0.425 nan 8.300 nan 0.000 0.465 38 P HA 0.186 nan 4.420 nan 0.000 0.282 38 P C -0.957 176.310 177.300 -0.055 0.000 1.249 38 P CA -0.172 62.626 63.100 -0.503 0.000 0.806 38 P CB 1.929 33.376 31.700 -0.421 0.000 0.984 39 T N 2.028 116.516 114.554 -0.110 0.000 2.786 39 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 39 T C -0.237 174.456 174.700 -0.011 0.000 0.992 39 T CA -0.436 61.672 62.100 0.014 0.000 0.954 39 T CB 0.239 69.114 68.868 0.012 0.000 0.934 39 T HN 0.047 nan 8.240 nan 0.000 0.440 40 V N 5.188 125.109 119.914 0.012 0.000 2.997 40 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 40 V C 0.626 176.726 176.094 0.009 0.000 1.066 40 V CA -1.066 61.243 62.300 0.015 0.000 1.039 40 V CB 1.633 33.485 31.823 0.048 0.000 1.081 40 V HN 0.805 nan 8.190 nan 0.000 0.467 41 N N 3.894 122.592 118.700 -0.003 0.000 2.485 41 N HA 0.251 4.991 4.740 -0.000 0.000 0.243 41 N C -1.576 173.898 175.510 -0.059 0.000 0.987 41 N CA -1.961 51.074 53.050 -0.025 0.000 0.940 41 N CB 2.018 40.491 38.487 -0.023 0.000 1.122 41 N HN 0.321 nan 8.380 nan 0.000 0.509 42 P HA -0.106 nan 4.420 nan 0.000 0.220 42 P C 0.842 177.915 177.300 -0.379 0.000 1.144 42 P CA 1.032 64.107 63.100 -0.042 0.000 0.800 42 P CB 0.494 32.188 31.700 -0.011 0.000 0.772 43 S N -0.672 114.864 115.700 -0.274 0.000 2.414 43 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 43 S C 1.862 176.363 174.600 -0.164 0.000 1.022 43 S CA 1.814 59.874 58.200 -0.232 0.000 0.958 43 S CB -0.642 62.554 63.200 -0.008 0.000 0.797 43 S HN 0.448 nan 8.310 nan 0.000 0.493 44 T N -2.808 111.639 114.554 -0.179 0.000 2.969 44 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 44 T C 1.550 176.110 174.700 -0.234 0.000 1.021 44 T CA 0.738 62.749 62.100 -0.149 0.000 1.003 44 T CB 0.322 69.150 68.868 -0.067 0.000 1.040 44 T HN 0.480 nan 8.240 nan 0.000 0.492 45 G N 1.664 110.278 108.800 -0.310 0.000 2.179 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 45 G C -0.462 174.390 174.900 -0.081 0.000 0.977 45 G CA 0.126 45.067 45.100 -0.265 0.000 0.641 45 G HN 0.598 nan 8.290 nan 0.000 0.533 46 D N -0.210 120.151 120.400 -0.066 0.000 2.253 46 D HA 0.514 5.154 4.640 -0.000 0.000 0.249 46 D C 0.659 176.955 176.300 -0.007 0.000 1.049 46 D CA -0.428 53.557 54.000 -0.025 0.000 0.929 46 D CB 1.738 42.524 40.800 -0.024 0.000 1.176 46 D HN 0.097 nan 8.370 nan 0.000 0.437 47 V N 2.944 122.863 119.914 0.008 0.000 2.508 47 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 47 V C 1.592 177.691 176.094 0.008 0.000 1.041 47 V CA 0.077 62.381 62.300 0.008 0.000 1.016 47 V CB 0.611 32.452 31.823 0.030 0.000 0.984 47 V HN 0.484 nan 8.190 nan 0.000 0.478 48 I N 4.077 124.644 120.570 -0.005 0.000 2.235 48 I HA 0.011 4.181 4.170 -0.000 0.000 0.241 48 I C 1.075 177.194 176.117 0.004 0.000 1.085 48 I CA 1.397 62.696 61.300 -0.002 0.000 1.378 48 I CB 0.068 38.064 38.000 -0.008 0.000 1.076 48 I HN 0.883 nan 8.210 nan 0.000 0.415 49 C N -2.480 116.816 119.300 -0.008 0.000 3.253 49 C HA 0.404 4.864 4.460 -0.000 0.000 0.361 49 C C -0.880 174.090 174.990 -0.034 0.000 1.498 49 C CA -1.066 57.969 59.018 0.030 0.000 1.163 49 C CB 1.224 28.962 27.740 -0.002 0.000 1.687 49 C HN 0.223 nan 8.230 nan 0.000 0.430 50 H N -0.369 118.633 119.070 -0.115 0.000 2.529 50 H HA 0.767 5.323 4.556 -0.000 0.000 0.348 50 H C -0.888 174.268 175.328 -0.287 0.000 1.152 50 H CA -0.213 55.724 56.048 -0.184 0.000 1.202 50 H CB 2.120 31.812 29.762 -0.117 0.000 1.562 50 H HN 0.663 nan 8.280 nan 0.000 0.515 51 V N 1.221 120.835 119.914 -0.499 0.000 2.823 51 V HA 0.384 4.504 4.120 -0.000 0.000 0.312 51 V C 0.199 175.976 176.094 -0.528 0.000 1.072 51 V CA -1.123 60.842 62.300 -0.558 0.000 0.937 51 V CB 1.703 33.050 31.823 -0.793 0.000 1.013 51 V HN 0.931 nan 8.190 nan 0.000 0.430 52 A N 2.011 124.716 122.820 -0.191 0.000 2.520 52 A HA 0.245 4.565 4.320 -0.000 0.000 0.245 52 A C 0.340 177.957 177.584 0.055 0.000 1.072 52 A CA 0.158 52.181 52.037 -0.024 0.000 0.761 52 A CB -0.070 18.979 19.000 0.082 0.000 1.004 52 A HN 0.906 nan 8.150 nan 0.000 0.499 53 E N 2.830 123.118 120.200 0.146 0.000 1.993 53 E HA 0.374 4.724 4.350 -0.000 0.000 0.271 53 E C 0.647 177.320 176.600 0.120 0.000 1.008 53 E CA -0.319 56.217 56.400 0.225 0.000 0.814 53 E CB 0.297 30.119 29.700 0.203 0.000 1.098 53 E HN 0.817 nan 8.360 nan 0.000 0.407 54 G N 3.440 112.310 108.800 0.116 0.000 2.544 54 G HA2 0.062 4.022 3.960 -0.000 0.000 0.242 54 G HA3 0.062 4.022 3.960 -0.000 0.000 0.242 54 G C -0.277 174.667 174.900 0.072 0.000 1.247 54 G CA -0.151 45.005 45.100 0.094 0.000 0.840 54 G HN 0.603 nan 8.290 nan 0.000 0.578 55 D N -1.016 119.431 120.400 0.079 0.000 2.812 55 D HA 0.173 4.813 4.640 -0.000 0.000 0.318 55 D C 1.207 177.555 176.300 0.081 0.000 1.234 55 D CA -0.777 53.272 54.000 0.082 0.000 0.989 55 D CB 1.607 42.457 40.800 0.083 0.000 1.442 55 D HN 0.299 nan 8.370 nan 0.000 0.537 56 K N 0.282 120.730 120.400 0.080 0.000 2.059 56 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 56 K C 1.665 178.317 176.600 0.087 0.000 1.050 56 K CA 2.058 58.396 56.287 0.085 0.000 0.927 56 K CB -0.311 32.228 32.500 0.065 0.000 0.714 56 K HN 0.330 nan 8.250 nan 0.000 0.447 57 A N 1.469 124.329 122.820 0.068 0.000 1.940 57 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 57 A C 1.703 179.323 177.584 0.060 0.000 1.176 57 A CA 2.039 54.112 52.037 0.059 0.000 0.631 57 A CB -0.491 18.536 19.000 0.045 0.000 0.814 57 A HN 0.481 nan 8.150 nan 0.000 0.446 58 D N -0.412 120.025 120.400 0.062 0.000 2.149 58 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 58 D C 2.056 178.387 176.300 0.052 0.000 0.972 58 D CA 1.278 55.312 54.000 0.056 0.000 0.835 58 D CB -0.184 40.657 40.800 0.069 0.000 0.966 58 D HN 0.257 nan 8.370 nan 0.000 0.476 59 V N 1.897 121.851 119.914 0.066 0.000 2.307 59 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 59 V C 1.910 178.028 176.094 0.041 0.000 1.045 59 V CA 1.706 64.036 62.300 0.051 0.000 1.024 59 V CB -0.403 31.475 31.823 0.092 0.000 0.651 59 V HN 0.000 nan 8.190 nan 0.000 0.449 60 D N 0.362 120.847 120.400 0.142 0.000 2.116 60 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 60 D C 2.297 178.650 176.300 0.088 0.000 0.998 60 D CA 1.830 55.965 54.000 0.225 0.000 0.836 60 D CB -0.357 40.557 40.800 0.189 0.000 0.951 60 D HN 0.598 nan 8.370 nan 0.000 0.449 61 R N 0.849 121.378 120.500 0.047 0.000 2.092 61 R HA 0.096 4.436 4.340 -0.000 0.000 0.231 61 R C 2.172 178.464 176.300 -0.013 0.000 1.119 61 R CA 1.437 57.545 56.100 0.014 0.000 0.970 61 R CB -0.478 29.822 30.300 0.000 0.000 0.864 61 R HN 0.094 nan 8.270 nan 0.000 0.440 62 A N 1.575 124.381 122.820 -0.023 0.000 1.902 62 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 62 A C 2.416 179.954 177.584 -0.076 0.000 1.181 62 A CA 1.557 53.564 52.037 -0.050 0.000 0.623 62 A CB -0.511 18.464 19.000 -0.041 0.000 0.818 62 A HN 0.173 nan 8.150 nan 0.000 0.443 63 V N -0.108 119.734 119.914 -0.119 0.000 2.343 63 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 63 V C 2.484 178.539 176.094 -0.066 0.000 1.051 63 V CA 2.371 64.568 62.300 -0.171 0.000 1.036 63 V CB -0.713 30.847 31.823 -0.438 0.000 0.654 63 V HN 0.465 nan 8.190 nan 0.000 0.451 64 K N 0.771 121.158 120.400 -0.022 0.000 2.009 64 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 64 K C 2.252 178.854 176.600 0.003 0.000 1.049 64 K CA 1.777 58.072 56.287 0.012 0.000 0.929 64 K CB -0.892 31.620 32.500 0.019 0.000 0.714 64 K HN 0.449 nan 8.250 nan 0.000 0.440 65 A N 0.456 123.264 122.820 -0.019 0.000 1.908 65 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 65 A C 2.324 179.898 177.584 -0.016 0.000 1.181 65 A CA 2.153 54.173 52.037 -0.029 0.000 0.627 65 A CB -1.019 17.943 19.000 -0.064 0.000 0.818 65 A HN 0.359 nan 8.150 nan 0.000 0.445 66 A N -0.229 122.577 122.820 -0.024 0.000 1.877 66 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 66 A C 2.183 179.809 177.584 0.070 0.000 1.186 66 A CA 2.190 54.223 52.037 -0.006 0.000 0.620 66 A CB -0.473 18.500 19.000 -0.045 0.000 0.822 66 A HN 0.465 nan 8.150 nan 0.000 0.443 67 R N 0.339 120.877 120.500 0.064 0.000 2.083 67 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 67 R C 2.133 178.528 176.300 0.159 0.000 1.137 67 R CA 2.127 58.303 56.100 0.127 0.000 0.951 67 R CB -1.031 29.321 30.300 0.087 0.000 0.851 67 R HN 0.399 nan 8.270 nan 0.000 0.434 68 A N 0.198 123.077 122.820 0.099 0.000 1.902 68 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 68 A C 2.357 180.005 177.584 0.108 0.000 1.181 68 A CA 1.865 53.952 52.037 0.083 0.000 0.623 68 A CB -1.082 17.946 19.000 0.046 0.000 0.818 68 A HN 0.497 nan 8.150 nan 0.000 0.443 69 A N -2.248 120.643 122.820 0.119 0.000 2.067 69 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 69 A C 1.692 179.448 177.584 0.287 0.000 1.158 69 A CA 1.267 53.393 52.037 0.149 0.000 0.661 69 A CB -0.525 18.520 19.000 0.074 0.000 0.801 69 A HN 0.550 nan 8.150 nan 0.000 0.452 70 F N 0.306 120.330 119.950 0.125 0.000 2.727 70 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 70 F C 0.607 176.477 175.800 0.116 0.000 1.097 70 F CA -0.403 57.694 58.000 0.161 0.000 1.330 70 F CB 0.119 39.200 39.000 0.136 0.000 1.084 70 F HN 0.099 nan 8.300 nan 0.000 0.578 71 Q N 1.444 121.275 119.800 0.051 0.000 2.337 71 Q HA 0.046 4.386 4.340 -0.000 0.000 0.270 71 Q C -0.245 175.694 176.000 -0.103 0.000 1.002 71 Q CA -0.179 55.614 55.803 -0.016 0.000 0.888 71 Q CB 0.886 29.641 28.738 0.028 0.000 1.222 71 Q HN 0.242 nan 8.270 nan 0.000 0.400 72 L N 1.763 122.916 121.223 -0.116 0.000 2.584 72 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 72 L C 1.143 177.974 176.870 -0.065 0.000 1.195 72 L CA 1.980 56.748 54.840 -0.120 0.000 0.920 72 L CB -0.005 42.005 42.059 -0.081 0.000 1.173 72 L HN 0.912 nan 8.230 nan 0.000 0.489 73 G N 1.933 110.695 108.800 -0.063 0.000 2.201 73 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 73 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 73 G C 0.476 175.370 174.900 -0.009 0.000 0.994 73 G CA 0.066 45.148 45.100 -0.029 0.000 0.644 73 G HN 0.735 nan 8.290 nan 0.000 0.508 74 S N 1.389 117.086 115.700 -0.004 0.000 2.579 74 S HA 0.402 4.872 4.470 -0.000 0.000 0.275 74 S C -0.534 174.109 174.600 0.071 0.000 1.345 74 S CA -0.168 58.060 58.200 0.047 0.000 1.031 74 S CB 1.459 64.712 63.200 0.088 0.000 0.892 74 S HN 0.114 nan 8.310 nan 0.000 0.529 75 P HA -0.110 nan 4.420 nan 0.000 0.216 75 P C 1.272 178.683 177.300 0.184 0.000 1.150 75 P CA 0.957 64.126 63.100 0.115 0.000 0.837 75 P CB 0.019 31.791 31.700 0.121 0.000 0.786 76 W N 0.319 121.630 121.300 0.018 0.000 2.418 76 W HA -0.097 4.563 4.660 -0.000 0.000 0.292 76 W C 1.705 178.237 176.519 0.021 0.000 1.213 76 W CA 0.860 58.231 57.345 0.043 0.000 1.283 76 W CB -0.078 29.441 29.460 0.098 0.000 1.119 76 W HN -0.113 nan 8.180 nan 0.000 0.542 77 R N -0.035 120.466 120.500 0.001 0.000 2.127 77 R HA -0.007 4.333 4.340 -0.000 0.000 0.217 77 R C 2.164 178.373 176.300 -0.152 0.000 1.074 77 R CA 0.637 56.629 56.100 -0.179 0.000 0.991 77 R CB -0.296 29.874 30.300 -0.216 0.000 0.895 77 R HN 0.181 nan 8.270 nan 0.000 0.450 78 R N 0.185 120.637 120.500 -0.080 0.000 2.200 78 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 78 R C 1.146 177.402 176.300 -0.073 0.000 1.033 78 R CA -0.045 56.017 56.100 -0.064 0.000 1.000 78 R CB -0.005 30.279 30.300 -0.028 0.000 0.906 78 R HN 0.116 nan 8.270 nan 0.000 0.462 79 M N 2.116 121.663 119.600 -0.088 0.000 2.250 79 M HA -0.058 4.422 4.480 -0.000 0.000 0.337 79 M C -0.687 175.533 176.300 -0.134 0.000 1.161 79 M CA 0.494 55.736 55.300 -0.097 0.000 1.088 79 M CB 0.543 33.080 32.600 -0.107 0.000 1.639 79 M HN -0.083 nan 8.290 nan 0.000 0.447 80 D N 3.841 124.188 120.400 -0.090 0.000 2.424 80 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 80 D C 0.786 177.024 176.300 -0.102 0.000 1.134 80 D CA 0.471 54.424 54.000 -0.078 0.000 0.881 80 D CB 1.197 41.968 40.800 -0.048 0.000 1.191 80 D HN 0.772 nan 8.370 nan 0.000 0.445 81 A N 2.452 125.219 122.820 -0.088 0.000 1.940 81 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 81 A C 2.127 179.681 177.584 -0.051 0.000 1.176 81 A CA 2.200 54.188 52.037 -0.081 0.000 0.631 81 A CB -0.583 18.396 19.000 -0.036 0.000 0.814 81 A HN 0.604 nan 8.150 nan 0.000 0.446 82 S N -0.164 115.515 115.700 -0.036 0.000 2.383 82 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 82 S C 1.586 176.170 174.600 -0.028 0.000 1.030 82 S CA 1.396 59.582 58.200 -0.024 0.000 1.002 82 S CB -0.395 62.793 63.200 -0.020 0.000 0.829 82 S HN 0.555 nan 8.310 nan 0.000 0.467 83 E N 1.611 121.786 120.200 -0.042 0.000 2.150 83 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 83 E C 2.273 178.848 176.600 -0.043 0.000 0.985 83 E CA 0.644 57.020 56.400 -0.041 0.000 0.814 83 E CB -0.355 29.320 29.700 -0.041 0.000 0.752 83 E HN 0.612 nan 8.360 nan 0.000 0.466 84 R N -0.042 120.422 120.500 -0.061 0.000 2.096 84 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 84 R C 2.425 178.756 176.300 0.051 0.000 1.127 84 R CA 1.235 57.327 56.100 -0.014 0.000 0.968 84 R CB -0.508 29.734 30.300 -0.096 0.000 0.861 84 R HN 0.194 nan 8.270 nan 0.000 0.440 85 G N 1.055 109.872 108.800 0.029 0.000 2.422 85 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 85 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 85 G C 1.430 176.350 174.900 0.033 0.000 1.146 85 G CA 0.228 45.355 45.100 0.045 0.000 0.769 85 G HN 0.151 nan 8.290 nan 0.000 0.547 86 R N 0.051 120.552 120.500 0.002 0.000 2.081 86 R HA 0.080 4.420 4.340 -0.000 0.000 0.235 86 R C 2.636 178.926 176.300 -0.017 0.000 1.131 86 R CA 0.572 56.668 56.100 -0.006 0.000 0.960 86 R CB -0.934 29.355 30.300 -0.019 0.000 0.856 86 R HN 0.386 nan 8.270 nan 0.000 0.436 87 L N 0.541 121.718 121.223 -0.077 0.000 2.046 87 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 87 L C 2.500 179.375 176.870 0.008 0.000 1.077 87 L CA 1.053 55.764 54.840 -0.215 0.000 0.747 87 L CB -0.392 41.255 42.059 -0.686 0.000 0.896 87 L HN 0.116 nan 8.230 nan 0.000 0.432 88 L N -0.602 120.706 121.223 0.143 0.000 2.093 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 88 L C 2.041 179.020 176.870 0.181 0.000 1.085 88 L CA 1.401 56.402 54.840 0.268 0.000 0.755 88 L CB -0.437 41.782 42.059 0.268 0.000 0.904 88 L HN 0.328 nan 8.230 nan 0.000 0.435 89 N N -0.594 118.175 118.700 0.115 0.000 2.188 89 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 89 N C 1.869 177.432 175.510 0.088 0.000 1.018 89 N CA 0.636 53.739 53.050 0.089 0.000 0.858 89 N CB 0.005 38.525 38.487 0.055 0.000 0.989 89 N HN 0.131 nan 8.380 nan 0.000 0.426 90 R N 0.808 121.357 120.500 0.082 0.000 2.066 90 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 90 R C 1.956 178.326 176.300 0.116 0.000 1.131 90 R CA 0.868 57.016 56.100 0.080 0.000 0.955 90 R CB -0.607 29.724 30.300 0.052 0.000 0.851 90 R HN 0.150 nan 8.270 nan 0.000 0.432 91 L N 0.571 121.898 121.223 0.174 0.000 2.012 91 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 91 L C 2.180 179.131 176.870 0.134 0.000 1.073 91 L CA 2.315 57.267 54.840 0.186 0.000 0.748 91 L CB -1.104 41.115 42.059 0.266 0.000 0.891 91 L HN 0.314 nan 8.230 nan 0.000 0.431 92 A N -0.719 122.180 122.820 0.131 0.000 1.883 92 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 92 A C 2.013 179.654 177.584 0.094 0.000 1.186 92 A CA 2.027 54.129 52.037 0.109 0.000 0.624 92 A CB -1.022 18.042 19.000 0.108 0.000 0.822 92 A HN 0.557 nan 8.150 nan 0.000 0.444 93 D N 0.026 120.479 120.400 0.089 0.000 2.133 93 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 93 D C 1.892 178.245 176.300 0.089 0.000 0.997 93 D CA 1.209 55.257 54.000 0.079 0.000 0.840 93 D CB -0.391 40.451 40.800 0.070 0.000 0.947 93 D HN 0.487 nan 8.370 nan 0.000 0.452 94 L N 0.267 121.548 121.223 0.098 0.000 2.093 94 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 94 L C 2.488 179.441 176.870 0.139 0.000 1.085 94 L CA 0.613 55.519 54.840 0.110 0.000 0.755 94 L CB -0.220 41.898 42.059 0.098 0.000 0.904 94 L HN 0.035 nan 8.230 nan 0.000 0.435 95 I N -0.372 120.276 120.570 0.129 0.000 2.315 95 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 95 I C 2.553 178.740 176.117 0.117 0.000 1.117 95 I CA 1.223 62.607 61.300 0.141 0.000 1.404 95 I CB -0.216 37.851 38.000 0.111 0.000 1.071 95 I HN 0.348 nan 8.210 nan 0.000 0.419 96 E N 1.331 121.585 120.200 0.090 0.000 2.150 96 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 96 E C 2.385 179.041 176.600 0.094 0.000 0.985 96 E CA 0.698 57.138 56.400 0.067 0.000 0.814 96 E CB 0.049 29.783 29.700 0.056 0.000 0.752 96 E HN 0.277 nan 8.360 nan 0.000 0.466 97 R N 0.425 120.990 120.500 0.109 0.000 2.096 97 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 97 R C 0.409 176.796 176.300 0.145 0.000 1.127 97 R CA 1.789 57.959 56.100 0.117 0.000 0.968 97 R CB 0.066 30.433 30.300 0.111 0.000 0.861 97 R HN 0.100 nan 8.270 nan 0.000 0.440 98 D N -0.211 120.297 120.400 0.180 0.000 2.427 98 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 98 D C 1.183 177.619 176.300 0.227 0.000 1.157 98 D CA -0.025 54.112 54.000 0.227 0.000 0.828 98 D CB 0.252 41.250 40.800 0.329 0.000 0.974 98 D HN 0.231 nan 8.370 nan 0.000 0.498 99 R N 0.551 121.155 120.500 0.172 0.000 2.096 99 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 99 R C 1.555 178.006 176.300 0.252 0.000 1.139 99 R CA 1.822 57.995 56.100 0.121 0.000 0.952 99 R CB -0.230 30.054 30.300 -0.027 0.000 0.854 99 R HN -0.028 nan 8.270 nan 0.000 0.436 100 T N -0.049 114.733 114.554 0.380 0.000 2.708 100 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 100 T C 1.378 176.303 174.700 0.375 0.000 1.037 100 T CA 1.629 64.014 62.100 0.475 0.000 1.146 100 T CB -0.582 68.499 68.868 0.356 0.000 0.865 100 T HN 0.415 nan 8.240 nan 0.000 0.435 101 Y N 1.844 122.227 120.300 0.138 0.000 2.114 101 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 101 Y C 2.042 177.956 175.900 0.023 0.000 1.143 101 Y CA 1.111 59.228 58.100 0.030 0.000 1.135 101 Y CB -0.655 37.752 38.460 -0.088 0.000 0.980 101 Y HN 0.109 nan 8.280 nan 0.000 0.499 102 L N -0.174 121.000 121.223 -0.082 0.000 2.083 102 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 102 L C 2.774 179.610 176.870 -0.057 0.000 1.083 102 L CA 1.209 55.951 54.840 -0.163 0.000 0.752 102 L CB -0.921 41.155 42.059 0.028 0.000 0.899 102 L HN 0.393 nan 8.230 nan 0.000 0.433 103 A N -0.219 122.666 122.820 0.109 0.000 1.930 103 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 103 A C 2.512 180.284 177.584 0.312 0.000 1.175 103 A CA 1.553 53.705 52.037 0.192 0.000 0.627 103 A CB -0.603 18.556 19.000 0.264 0.000 0.815 103 A HN 0.394 nan 8.150 nan 0.000 0.443 104 A N -0.509 122.530 122.820 0.364 0.000 1.873 104 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 104 A C 2.113 179.776 177.584 0.132 0.000 1.186 104 A CA 1.678 53.917 52.037 0.337 0.000 0.616 104 A CB -0.622 18.482 19.000 0.173 0.000 0.823 104 A HN 0.630 nan 8.150 nan 0.000 0.442 105 L N -0.094 121.053 121.223 -0.128 0.000 2.093 105 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 105 L C 2.230 179.040 176.870 -0.101 0.000 1.085 105 L CA 2.607 57.326 54.840 -0.202 0.000 0.755 105 L CB -0.564 41.188 42.059 -0.512 0.000 0.904 105 L HN 0.528 nan 8.230 nan 0.000 0.435 106 E N -0.986 119.167 120.200 -0.078 0.000 2.031 106 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 106 E C 2.018 178.577 176.600 -0.068 0.000 0.994 106 E CA 2.169 58.537 56.400 -0.053 0.000 0.800 106 E CB -0.400 29.279 29.700 -0.034 0.000 0.752 106 E HN 0.466 nan 8.360 nan 0.000 0.447 107 T N 0.704 115.209 114.554 -0.082 0.000 2.821 107 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 107 T C 1.709 176.293 174.700 -0.193 0.000 1.046 107 T CA 1.104 63.087 62.100 -0.196 0.000 1.139 107 T CB -0.337 68.301 68.868 -0.384 0.000 0.871 107 T HN 0.108 nan 8.240 nan 0.000 0.454 108 L N 1.330 122.503 121.223 -0.083 0.000 2.046 108 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 108 L C 2.024 178.880 176.870 -0.024 0.000 1.077 108 L CA 1.860 56.704 54.840 0.008 0.000 0.747 108 L CB -0.368 41.746 42.059 0.091 0.000 0.896 108 L HN 0.094 nan 8.230 nan 0.000 0.432 109 D N -1.852 118.530 120.400 -0.031 0.000 2.305 109 D HA -0.131 4.509 4.640 -0.000 0.000 0.206 109 D C 1.845 178.127 176.300 -0.030 0.000 0.974 109 D CA 0.612 54.600 54.000 -0.021 0.000 0.871 109 D CB 0.049 40.846 40.800 -0.005 0.000 0.947 109 D HN 0.412 nan 8.370 nan 0.000 0.516 110 N N -0.808 117.861 118.700 -0.052 0.000 2.499 110 N HA 0.001 4.741 4.740 -0.000 0.000 0.182 110 N C 1.363 176.816 175.510 -0.095 0.000 1.034 110 N CA 1.514 54.531 53.050 -0.055 0.000 0.882 110 N CB 0.802 39.253 38.487 -0.061 0.000 1.125 110 N HN 0.250 nan 8.380 nan 0.000 0.436 111 G N 1.546 110.266 108.800 -0.132 0.000 2.278 111 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.210 111 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.210 111 G C -0.098 174.703 174.900 -0.164 0.000 1.000 111 G CA 0.286 45.291 45.100 -0.158 0.000 0.635 111 G HN 0.620 nan 8.290 nan 0.000 0.495 112 K N 1.243 121.537 120.400 -0.176 0.000 2.414 112 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 112 K C -2.734 173.775 176.600 -0.152 0.000 0.993 112 K CA -1.131 55.047 56.287 -0.182 0.000 0.964 112 K CB 0.521 32.881 32.500 -0.234 0.000 0.925 112 K HN 0.101 nan 8.250 nan 0.000 0.487 113 P HA -0.096 nan 4.420 nan 0.000 0.265 113 P C -0.108 177.171 177.300 -0.035 0.000 1.193 113 P CA -0.094 62.971 63.100 -0.058 0.000 0.765 113 P CB 0.142 31.843 31.700 0.001 0.000 0.823 114 Y N 4.953 125.150 120.300 -0.171 0.000 2.193 114 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 114 Y C 1.709 177.645 175.900 0.059 0.000 1.166 114 Y CA 1.762 59.816 58.100 -0.077 0.000 1.181 114 Y CB -0.478 37.984 38.460 0.003 0.000 0.976 114 Y HN 0.212 nan 8.280 nan 0.000 0.520 115 I N 0.121 120.660 120.570 -0.053 0.000 2.264 115 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 115 I C 2.260 178.355 176.117 -0.037 0.000 1.111 115 I CA 1.145 62.388 61.300 -0.095 0.000 1.382 115 I CB -1.277 36.739 38.000 0.027 0.000 1.060 115 I HN 0.310 nan 8.210 nan 0.000 0.418 116 I N 0.696 121.268 120.570 0.003 0.000 2.233 116 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 116 I C 2.666 178.799 176.117 0.027 0.000 1.093 116 I CA 1.088 62.424 61.300 0.059 0.000 1.380 116 I CB -1.465 36.575 38.000 0.066 0.000 1.067 116 I HN 0.145 nan 8.210 nan 0.000 0.413 117 S N 0.308 115.989 115.700 -0.031 0.000 2.374 117 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 117 S C 2.004 176.578 174.600 -0.043 0.000 1.037 117 S CA 1.580 59.762 58.200 -0.031 0.000 1.024 117 S CB -0.596 62.590 63.200 -0.023 0.000 0.861 117 S HN 0.461 nan 8.310 nan 0.000 0.456 118 Y N 1.712 121.859 120.300 -0.254 0.000 2.153 118 Y HA 0.092 4.642 4.550 -0.000 0.000 0.289 118 Y C 1.938 177.772 175.900 -0.110 0.000 1.119 118 Y CA 1.238 59.192 58.100 -0.244 0.000 1.116 118 Y CB -0.333 37.814 38.460 -0.521 0.000 1.004 118 Y HN 0.090 nan 8.280 nan 0.000 0.501 119 L N -1.163 120.133 121.223 0.120 0.000 2.217 119 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 119 L C 1.658 178.552 176.870 0.040 0.000 1.107 119 L CA 0.470 55.366 54.840 0.093 0.000 0.783 119 L CB -0.316 41.825 42.059 0.138 0.000 0.919 119 L HN 0.181 nan 8.230 nan 0.000 0.442 120 V N -1.077 118.872 119.914 0.058 0.000 2.868 120 V HA -0.044 4.076 4.120 -0.000 0.000 0.227 120 V C 1.649 177.781 176.094 0.064 0.000 1.136 120 V CA 0.805 63.162 62.300 0.095 0.000 1.206 120 V CB -0.282 31.667 31.823 0.210 0.000 0.997 120 V HN 0.138 nan 8.190 nan 0.000 0.505 121 D N 0.733 121.180 120.400 0.079 0.000 2.127 121 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 121 D C 2.031 178.330 176.300 -0.003 0.000 1.000 121 D CA 1.818 55.849 54.000 0.053 0.000 0.839 121 D CB -0.266 40.566 40.800 0.054 0.000 0.955 121 D HN 0.233 nan 8.370 nan 0.000 0.446 122 L N -0.059 121.135 121.223 -0.049 0.000 2.201 122 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 122 L C 1.896 178.722 176.870 -0.073 0.000 1.105 122 L CA 0.987 55.780 54.840 -0.079 0.000 0.775 122 L CB -0.182 41.782 42.059 -0.159 0.000 0.913 122 L HN 0.061 nan 8.230 nan 0.000 0.440 123 D N -0.102 120.251 120.400 -0.078 0.000 2.097 123 D HA -0.214 4.425 4.640 -0.000 0.000 0.197 123 D C 2.309 178.619 176.300 0.017 0.000 0.984 123 D CA 1.422 55.398 54.000 -0.040 0.000 0.826 123 D CB 0.065 40.848 40.800 -0.028 0.000 0.973 123 D HN 0.135 nan 8.370 nan 0.000 0.460 124 M N -0.257 119.362 119.600 0.032 0.000 2.213 124 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 124 M C 2.190 178.554 176.300 0.106 0.000 1.062 124 M CA 0.672 56.016 55.300 0.073 0.000 1.105 124 M CB -0.089 32.542 32.600 0.052 0.000 1.385 124 M HN 0.028 nan 8.290 nan 0.000 0.417 125 V N 0.985 120.938 119.914 0.065 0.000 2.261 125 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 125 V C 2.341 178.500 176.094 0.109 0.000 1.047 125 V CA 1.651 64.000 62.300 0.083 0.000 1.015 125 V CB -0.600 31.248 31.823 0.041 0.000 0.642 125 V HN 0.437 nan 8.190 nan 0.000 0.446 126 L N -0.504 120.765 121.223 0.077 0.000 2.012 126 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 126 L C 2.597 179.535 176.870 0.114 0.000 1.073 126 L CA 1.826 56.717 54.840 0.084 0.000 0.748 126 L CB -0.654 41.433 42.059 0.047 0.000 0.891 126 L HN 0.274 nan 8.230 nan 0.000 0.431 127 K N -0.943 119.523 120.400 0.110 0.000 2.097 127 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 127 K C 2.292 179.008 176.600 0.193 0.000 1.049 127 K CA 1.538 57.901 56.287 0.127 0.000 0.933 127 K CB -0.433 32.124 32.500 0.095 0.000 0.717 127 K HN 0.409 nan 8.250 nan 0.000 0.442 128 C N 1.157 120.594 119.300 0.229 0.000 2.473 128 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 128 C C 2.453 177.693 174.990 0.418 0.000 1.250 128 C CA 0.585 59.807 59.018 0.339 0.000 1.713 128 C CB -0.912 27.061 27.740 0.390 0.000 2.066 128 C HN 0.391 nan 8.230 nan 0.000 0.474 129 L N 0.310 121.714 121.223 0.301 0.000 2.046 129 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 129 L C 2.886 179.904 176.870 0.247 0.000 1.077 129 L CA 1.719 56.722 54.840 0.272 0.000 0.747 129 L CB -0.749 41.426 42.059 0.195 0.000 0.896 129 L HN 0.277 nan 8.230 nan 0.000 0.432 130 R N -0.861 119.758 120.500 0.198 0.000 2.096 130 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 130 R C 2.213 178.587 176.300 0.122 0.000 1.127 130 R CA 1.430 57.613 56.100 0.139 0.000 0.968 130 R CB -0.559 29.808 30.300 0.112 0.000 0.861 130 R HN 0.321 nan 8.270 nan 0.000 0.440 131 Y N -0.723 119.605 120.300 0.046 0.000 2.089 131 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 131 Y C 1.482 177.326 175.900 -0.094 0.000 1.139 131 Y CA 1.731 59.792 58.100 -0.065 0.000 1.123 131 Y CB -0.539 37.861 38.460 -0.100 0.000 0.980 131 Y HN 0.075 nan 8.280 nan 0.000 0.493 132 Y N 0.075 120.448 120.300 0.121 0.000 2.421 132 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 132 Y C 2.552 178.483 175.900 0.051 0.000 1.136 132 Y CA 0.907 59.066 58.100 0.097 0.000 1.255 132 Y CB -0.807 37.778 38.460 0.208 0.000 0.991 132 Y HN 0.300 nan 8.280 nan 0.000 0.552 133 A N -0.159 122.746 122.820 0.142 0.000 1.972 133 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 133 A C 2.520 180.103 177.584 -0.002 0.000 1.169 133 A CA 1.726 53.821 52.037 0.096 0.000 0.635 133 A CB -1.253 17.797 19.000 0.084 0.000 0.810 133 A HN 0.447 nan 8.150 nan 0.000 0.446 134 G N -2.864 105.852 108.800 -0.140 0.000 2.623 134 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.214 134 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.214 134 G C 1.262 175.985 174.900 -0.295 0.000 1.138 134 G CA 0.386 45.335 45.100 -0.251 0.000 0.794 134 G HN 0.667 nan 8.290 nan 0.000 0.535 135 W N 0.589 121.751 121.300 -0.231 0.000 2.576 135 W HA 0.252 4.912 4.660 -0.000 0.000 0.270 135 W C 2.726 179.198 176.519 -0.079 0.000 1.255 135 W CA 0.308 57.536 57.345 -0.195 0.000 1.314 135 W CB 0.348 29.670 29.460 -0.229 0.000 1.101 135 W HN 0.243 nan 8.180 nan 0.000 0.595 136 A N 1.329 124.277 122.820 0.213 0.000 1.929 136 A HA -0.335 3.985 4.320 -0.000 0.000 0.221 136 A C 1.331 178.973 177.584 0.098 0.000 1.211 136 A CA 2.616 54.736 52.037 0.138 0.000 0.657 136 A CB -1.033 18.015 19.000 0.081 0.000 0.827 136 A HN 0.396 nan 8.150 nan 0.000 0.462 137 D N -2.168 118.267 120.400 0.059 0.000 2.463 137 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 137 D C 0.752 177.041 176.300 -0.019 0.000 1.174 137 D CA 0.131 54.145 54.000 0.023 0.000 0.829 137 D CB 0.122 40.926 40.800 0.006 0.000 0.993 137 D HN 0.531 nan 8.370 nan 0.000 0.497 138 K N -0.899 119.515 120.400 0.024 0.000 2.450 138 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 138 K C -0.217 176.288 176.600 -0.159 0.000 1.148 138 K CA -0.414 55.795 56.287 -0.130 0.000 1.014 138 K CB 0.622 33.132 32.500 0.017 0.000 0.966 138 K HN -0.029 nan 8.250 nan 0.000 0.566 139 Y N 3.430 123.701 120.300 -0.050 0.000 2.623 139 Y HA 0.079 4.629 4.550 -0.000 0.000 0.341 139 Y C -0.351 175.548 175.900 -0.001 0.000 1.292 139 Y CA -1.219 56.846 58.100 -0.058 0.000 1.840 139 Y CB -1.408 36.987 38.460 -0.109 0.000 1.865 139 Y HN 0.080 nan 8.280 nan 0.000 0.440 140 H N 0.267 119.419 119.070 0.137 0.000 2.822 140 H HA 0.365 4.921 4.556 -0.000 0.000 0.373 140 H C 1.003 176.207 175.328 -0.206 0.000 1.223 140 H CA 0.541 56.583 56.048 -0.009 0.000 1.436 140 H CB 0.619 30.388 29.762 0.011 0.000 1.439 140 H HN 0.631 nan 8.280 nan 0.000 0.618 141 G N -0.170 108.501 108.800 -0.215 0.000 2.606 141 G HA2 0.535 4.495 3.960 -0.000 0.000 0.262 141 G HA3 0.535 4.495 3.960 -0.000 0.000 0.262 141 G C -0.853 173.900 174.900 -0.244 0.000 1.394 141 G CA -0.874 43.846 45.100 -0.633 0.000 1.044 141 G HN 0.513 nan 8.290 nan 0.000 0.553 142 K N -0.747 119.541 120.400 -0.186 0.000 2.477 142 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 142 K C -1.114 175.494 176.600 0.014 0.000 0.952 142 K CA -0.686 55.567 56.287 -0.057 0.000 0.826 142 K CB 2.286 34.765 32.500 -0.036 0.000 1.331 142 K HN 0.589 nan 8.250 nan 0.000 0.437 143 T N -0.502 114.088 114.554 0.060 0.000 2.756 143 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 143 T C -0.005 174.767 174.700 0.120 0.000 0.985 143 T CA -0.704 61.491 62.100 0.158 0.000 0.955 143 T CB -0.020 68.999 68.868 0.252 0.000 0.930 143 T HN 0.341 nan 8.240 nan 0.000 0.451 144 I N 5.175 125.810 120.570 0.109 0.000 2.354 144 I HA 0.326 4.495 4.170 -0.000 0.000 0.292 144 I C -1.728 174.450 176.117 0.101 0.000 0.989 144 I CA -2.787 58.557 61.300 0.074 0.000 1.188 144 I CB 2.156 40.171 38.000 0.025 0.000 1.342 144 I HN 0.464 nan 8.210 nan 0.000 0.457 145 P HA 0.117 nan 4.420 nan 0.000 0.232 145 P C 0.152 177.497 177.300 0.075 0.000 1.738 145 P CA 0.151 63.301 63.100 0.083 0.000 0.948 145 P CB 0.058 31.793 31.700 0.058 0.000 1.943 146 I N 0.779 121.401 120.570 0.086 0.000 3.112 146 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 146 I C 0.418 176.599 176.117 0.107 0.000 1.227 146 I CA 0.094 61.439 61.300 0.075 0.000 1.369 146 I CB 0.646 38.680 38.000 0.057 0.000 1.376 146 I HN 0.026 nan 8.210 nan 0.000 0.608 147 D N 3.597 124.056 120.400 0.098 0.000 2.357 147 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 147 D C 0.292 176.717 176.300 0.208 0.000 1.153 147 D CA 0.997 55.065 54.000 0.112 0.000 0.918 147 D CB 0.993 41.842 40.800 0.081 0.000 1.181 147 D HN 0.921 nan 8.370 nan 0.000 0.435 148 G N 1.046 109.935 108.800 0.147 0.000 2.796 148 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.571 148 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.571 148 G C -0.757 174.113 174.900 -0.050 0.000 1.370 148 G CA -0.718 44.448 45.100 0.109 0.000 0.856 148 G HN 0.511 nan 8.290 nan 0.000 0.538 149 D N 1.139 121.306 120.400 -0.387 0.000 2.551 149 D HA 0.468 5.108 4.640 -0.000 0.000 0.223 149 D C -0.226 175.670 176.300 -0.673 0.000 1.144 149 D CA 0.980 54.733 54.000 -0.413 0.000 1.025 149 D CB -0.208 40.386 40.800 -0.344 0.000 1.085 149 D HN 0.328 nan 8.370 nan 0.000 0.506 150 Y N -0.058 120.283 120.300 0.067 0.000 2.644 150 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 150 Y C -0.665 175.350 175.900 0.192 0.000 1.119 150 Y CA -1.496 56.663 58.100 0.097 0.000 1.060 150 Y CB 1.415 39.905 38.460 0.049 0.000 1.294 150 Y HN -0.036 nan 8.280 nan 0.000 0.472 151 F N 1.728 121.803 119.950 0.207 0.000 2.500 151 F HA 0.661 5.188 4.527 -0.000 0.000 0.349 151 F C -0.750 175.132 175.800 0.136 0.000 1.127 151 F CA -1.126 56.968 58.000 0.156 0.000 0.998 151 F CB 1.129 40.222 39.000 0.156 0.000 1.237 151 F HN 0.278 nan 8.300 nan 0.000 0.439 152 S N 6.363 122.063 115.700 0.000 0.000 2.509 152 S HA 0.843 5.313 4.470 -0.000 0.000 0.297 152 S C -1.403 173.030 174.600 -0.277 0.000 1.118 152 S CA -0.202 57.845 58.200 -0.256 0.000 1.074 152 S CB 0.790 63.917 63.200 -0.122 0.000 1.038 152 S HN 0.674 nan 8.310 nan 0.000 0.498 153 Y N -0.195 119.854 120.300 -0.419 0.000 2.656 153 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 153 Y C -0.640 175.114 175.900 -0.244 0.000 1.179 153 Y CA -1.092 56.808 58.100 -0.333 0.000 1.050 153 Y CB 0.660 38.842 38.460 -0.463 0.000 1.308 153 Y HN 0.575 nan 8.280 nan 0.000 0.456 154 T N -0.124 114.454 114.554 0.040 0.000 2.885 154 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 154 T C -0.849 173.822 174.700 -0.047 0.000 1.019 154 T CA -1.068 60.997 62.100 -0.060 0.000 1.010 154 T CB 1.947 70.743 68.868 -0.120 0.000 1.022 154 T HN 0.822 nan 8.240 nan 0.000 0.466 155 R N 0.799 121.277 120.500 -0.037 0.000 2.494 155 R HA 0.348 4.688 4.340 -0.000 0.000 0.305 155 R C -0.700 175.612 176.300 0.021 0.000 0.959 155 R CA -0.716 55.375 56.100 -0.016 0.000 0.864 155 R CB 1.346 31.684 30.300 0.064 0.000 1.159 155 R HN 0.761 nan 8.270 nan 0.000 0.446 156 H N 1.984 121.041 119.070 -0.021 0.000 2.746 156 H HA 0.147 4.703 4.556 -0.000 0.000 0.269 156 H C -0.367 174.979 175.328 0.029 0.000 1.248 156 H CA -0.425 55.601 56.048 -0.037 0.000 1.258 156 H CB 0.923 30.588 29.762 -0.162 0.000 1.441 156 H HN 0.381 nan 8.280 nan 0.000 0.508 157 E N 3.616 123.922 120.200 0.175 0.000 2.254 157 E HA 0.244 4.594 4.350 -0.000 0.000 0.261 157 E C -2.439 174.279 176.600 0.196 0.000 1.051 157 E CA -2.276 54.219 56.400 0.159 0.000 0.902 157 E CB 0.924 30.706 29.700 0.138 0.000 1.168 157 E HN 0.357 nan 8.360 nan 0.000 0.423 158 P HA -0.014 nan 4.420 nan 0.000 0.274 158 P C 0.409 177.849 177.300 0.233 0.000 1.231 158 P CA -0.112 63.167 63.100 0.299 0.000 0.790 158 P CB 0.709 32.717 31.700 0.514 0.000 0.951 159 V N 1.061 121.040 119.914 0.109 0.000 2.809 159 V HA 0.054 4.174 4.120 -0.000 0.000 0.256 159 V C 1.390 177.422 176.094 -0.103 0.000 1.080 159 V CA 2.296 64.609 62.300 0.022 0.000 1.102 159 V CB -1.423 30.389 31.823 -0.019 0.000 0.705 159 V HN 1.051 nan 8.190 nan 0.000 0.475 160 G N -0.496 108.069 108.800 -0.393 0.000 2.545 160 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.211 160 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.211 160 G C -0.403 174.057 174.900 -0.733 0.000 1.167 160 G CA -0.342 44.144 45.100 -1.024 0.000 1.151 160 G HN 0.238 nan 8.290 nan 0.000 0.581 161 V N 1.118 120.779 119.914 -0.422 0.000 2.415 161 V HA 0.406 4.526 4.120 -0.000 0.000 0.267 161 V C 0.564 176.587 176.094 -0.117 0.000 1.042 161 V CA -0.120 62.049 62.300 -0.217 0.000 1.000 161 V CB 0.211 31.955 31.823 -0.131 0.000 1.015 161 V HN 0.838 nan 8.190 nan 0.000 0.478 162 C N 4.732 123.998 119.300 -0.057 0.000 2.303 162 C HA 0.721 5.181 4.460 -0.000 0.000 0.326 162 C C 1.037 176.041 174.990 0.023 0.000 1.285 162 C CA -0.871 58.158 59.018 0.018 0.000 1.675 162 C CB 0.449 28.282 27.740 0.155 0.000 2.289 162 C HN 1.005 nan 8.230 nan 0.000 0.512 163 G N 2.796 111.610 108.800 0.023 0.000 2.338 163 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 163 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 163 G C -0.849 174.096 174.900 0.075 0.000 1.140 163 G CA -0.166 44.953 45.100 0.032 0.000 0.860 163 G HN 0.809 nan 8.290 nan 0.000 0.470 164 Q N 1.949 121.795 119.800 0.078 0.000 2.320 164 Q HA 0.367 4.707 4.340 -0.000 0.000 0.268 164 Q C -0.792 175.265 176.000 0.096 0.000 1.023 164 Q CA -0.419 55.444 55.803 0.100 0.000 0.744 164 Q CB 2.573 31.365 28.738 0.089 0.000 1.246 164 Q HN 0.518 nan 8.270 nan 0.000 0.462 165 I N 4.895 125.543 120.570 0.131 0.000 2.330 165 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 165 I C -0.013 176.119 176.117 0.025 0.000 1.001 165 I CA -0.767 60.620 61.300 0.144 0.000 1.193 165 I CB 0.745 38.939 38.000 0.323 0.000 1.345 165 I HN 0.529 nan 8.210 nan 0.000 0.461 166 I N 5.598 126.170 120.570 0.004 0.000 2.740 166 I HA 0.746 4.916 4.170 -0.000 0.000 0.303 166 I C -2.669 173.409 176.117 -0.065 0.000 1.044 166 I CA -2.240 59.017 61.300 -0.071 0.000 1.064 166 I CB 2.156 40.131 38.000 -0.042 0.000 1.249 166 I HN 0.229 nan 8.210 nan 0.000 0.433 167 P HA 0.140 nan 4.420 nan 0.000 0.293 167 P C -0.210 177.025 177.300 -0.108 0.000 1.304 167 P CA -0.211 62.770 63.100 -0.199 0.000 0.767 167 P CB 0.607 32.071 31.700 -0.394 0.000 1.247 168 W N 0.509 121.813 121.300 0.006 0.000 3.278 168 W HA 0.065 4.725 4.660 -0.000 0.000 0.308 168 W C 0.840 177.320 176.519 -0.066 0.000 1.253 168 W CA 0.092 57.429 57.345 -0.014 0.000 1.759 168 W CB -1.498 27.961 29.460 -0.002 0.000 1.093 168 W HN 0.228 nan 8.180 nan 0.000 0.648 169 N N 2.090 120.544 118.700 -0.410 0.000 2.216 169 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 169 N C -0.147 174.974 175.510 -0.649 0.000 1.017 169 N CA 0.825 53.588 53.050 -0.477 0.000 0.861 169 N CB -1.099 37.040 38.487 -0.581 0.000 0.986 169 N HN 0.075 nan 8.380 nan 0.000 0.428 170 F N -0.120 119.689 119.950 -0.235 0.000 2.710 170 F HA 0.447 4.974 4.527 -0.000 0.000 0.345 170 F C -1.812 173.861 175.800 -0.212 0.000 1.362 170 F CA -2.117 55.734 58.000 -0.248 0.000 1.175 170 F CB 2.081 40.850 39.000 -0.386 0.000 1.561 170 F HN -0.162 nan 8.300 nan 0.000 0.593 171 P HA -0.236 nan 4.420 nan 0.000 0.214 171 P C 1.971 179.262 177.300 -0.015 0.000 1.172 171 P CA 1.755 64.856 63.100 0.001 0.000 0.925 171 P CB 0.386 32.100 31.700 0.023 0.000 0.793 172 L N -2.068 119.148 121.223 -0.012 0.000 2.093 172 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 172 L C 2.425 179.262 176.870 -0.055 0.000 1.085 172 L CA 0.917 55.749 54.840 -0.014 0.000 0.755 172 L CB -0.833 41.228 42.059 0.003 0.000 0.904 172 L HN 0.009 nan 8.230 nan 0.000 0.435 173 L N -0.802 120.354 121.223 -0.112 0.000 2.056 173 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 173 L C 2.440 179.034 176.870 -0.460 0.000 1.078 173 L CA 1.756 56.423 54.840 -0.288 0.000 0.749 173 L CB -0.393 41.413 42.059 -0.422 0.000 0.901 173 L HN 0.154 nan 8.230 nan 0.000 0.433 174 M N -0.863 118.514 119.600 -0.372 0.000 2.159 174 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 174 M C 2.233 178.473 176.300 -0.101 0.000 1.063 174 M CA 1.536 56.653 55.300 -0.304 0.000 1.110 174 M CB -1.317 31.163 32.600 -0.201 0.000 1.374 174 M HN 0.508 nan 8.290 nan 0.000 0.411 175 Q N -0.020 119.738 119.800 -0.070 0.000 2.050 175 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 175 Q C 2.011 178.014 176.000 0.004 0.000 0.980 175 Q CA 1.985 57.774 55.803 -0.023 0.000 0.840 175 Q CB -0.015 28.710 28.738 -0.022 0.000 0.898 175 Q HN 0.470 nan 8.270 nan 0.000 0.424 176 A N 0.017 122.850 122.820 0.021 0.000 1.933 176 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 176 A C 1.538 179.249 177.584 0.212 0.000 1.175 176 A CA 1.205 53.303 52.037 0.102 0.000 0.628 176 A CB -1.070 18.008 19.000 0.130 0.000 0.814 176 A HN 0.625 nan 8.150 nan 0.000 0.444 177 W N 0.458 121.733 121.300 -0.042 0.000 2.392 177 W HA -0.030 4.630 4.660 -0.000 0.000 0.279 177 W C 2.070 178.520 176.519 -0.115 0.000 1.225 177 W CA 1.155 58.468 57.345 -0.053 0.000 1.233 177 W CB -0.227 29.216 29.460 -0.028 0.000 1.122 177 W HN 0.243 nan 8.180 nan 0.000 0.561 178 K N -0.181 120.292 120.400 0.121 0.000 2.044 178 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 178 K C 2.049 178.556 176.600 -0.156 0.000 1.045 178 K CA 0.783 57.075 56.287 0.008 0.000 0.951 178 K CB -1.026 31.500 32.500 0.044 0.000 0.738 178 K HN 0.196 nan 8.250 nan 0.000 0.443 179 L N 0.501 121.661 121.223 -0.104 0.000 2.093 179 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 179 L C 2.479 179.258 176.870 -0.151 0.000 1.085 179 L CA 1.301 56.061 54.840 -0.135 0.000 0.755 179 L CB -1.115 40.880 42.059 -0.106 0.000 0.904 179 L HN 0.276 nan 8.230 nan 0.000 0.435 180 G N 1.450 110.160 108.800 -0.149 0.000 2.587 180 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 180 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 180 G C -0.434 174.225 174.900 -0.402 0.000 1.240 180 G CA 1.108 46.109 45.100 -0.165 0.000 0.794 180 G HN 0.313 nan 8.290 nan 0.000 0.580 181 P HA -0.032 nan 4.420 nan 0.000 0.217 181 P C 2.026 178.968 177.300 -0.598 0.000 1.150 181 P CA 2.054 64.699 63.100 -0.759 0.000 0.832 181 P CB -0.139 31.086 31.700 -0.791 0.000 0.787 182 A N 0.655 122.965 122.820 -0.850 0.000 1.858 182 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 182 A C 2.505 180.046 177.584 -0.072 0.000 1.190 182 A CA 1.544 53.197 52.037 -0.639 0.000 0.617 182 A CB -1.603 17.082 19.000 -0.524 0.000 0.827 182 A HN 0.110 nan 8.150 nan 0.000 0.443 183 L N -0.793 120.453 121.223 0.039 0.000 2.056 183 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 183 L C 3.039 180.120 176.870 0.353 0.000 1.078 183 L CA 0.990 56.050 54.840 0.367 0.000 0.749 183 L CB -0.644 41.645 42.059 0.384 0.000 0.901 183 L HN 0.436 nan 8.230 nan 0.000 0.433 184 A N -0.420 122.518 122.820 0.197 0.000 2.024 184 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 184 A C 2.221 179.886 177.584 0.134 0.000 1.164 184 A CA 2.162 54.311 52.037 0.187 0.000 0.643 184 A CB -0.674 18.474 19.000 0.247 0.000 0.806 184 A HN 0.414 nan 8.150 nan 0.000 0.451 185 T N -1.477 113.148 114.554 0.119 0.000 3.065 185 T HA 0.381 4.730 4.350 -0.000 0.000 0.252 185 T C 1.285 176.060 174.700 0.125 0.000 1.099 185 T CA 0.930 63.108 62.100 0.130 0.000 1.063 185 T CB 0.269 69.231 68.868 0.157 0.000 0.948 185 T HN 1.423 nan 8.240 nan 0.000 0.506 186 G N 1.917 110.798 108.800 0.135 0.000 2.130 186 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 186 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 186 G C -0.141 175.054 174.900 0.492 0.000 0.999 186 G CA -0.421 44.709 45.100 0.050 0.000 0.686 186 G HN 0.515 nan 8.290 nan 0.000 0.515 187 N N -0.971 118.023 118.700 0.491 0.000 2.413 187 N HA 0.670 5.410 4.740 -0.000 0.000 0.266 187 N C 0.317 176.087 175.510 0.434 0.000 1.238 187 N CA 0.082 53.344 53.050 0.353 0.000 0.972 187 N CB 1.676 40.278 38.487 0.193 0.000 1.210 187 N HN 0.726 nan 8.380 nan 0.000 0.547 188 V N -2.163 117.825 119.914 0.123 0.000 2.815 188 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 188 V C -0.562 175.516 176.094 -0.027 0.000 1.064 188 V CA -0.725 61.599 62.300 0.040 0.000 0.952 188 V CB 1.589 33.437 31.823 0.041 0.000 1.020 188 V HN 0.267 nan 8.190 nan 0.000 0.439 189 V N 3.022 122.899 119.914 -0.062 0.000 2.735 189 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 189 V C -0.509 175.551 176.094 -0.056 0.000 1.061 189 V CA -0.518 61.752 62.300 -0.050 0.000 0.913 189 V CB 2.100 33.883 31.823 -0.065 0.000 1.005 189 V HN 0.815 nan 8.190 nan 0.000 0.428 190 V N 5.268 125.159 119.914 -0.038 0.000 2.357 190 V HA 0.469 4.589 4.120 -0.000 0.000 0.281 190 V C -0.271 175.820 176.094 -0.005 0.000 1.015 190 V CA -0.241 62.038 62.300 -0.035 0.000 0.827 190 V CB 1.387 33.172 31.823 -0.062 0.000 1.018 190 V HN 0.902 nan 8.190 nan 0.000 0.432 191 M N 4.811 124.414 119.600 0.004 0.000 2.268 191 M HA 0.662 5.142 4.480 -0.000 0.000 0.344 191 M C -0.593 175.735 176.300 0.046 0.000 1.106 191 M CA -0.767 54.548 55.300 0.024 0.000 1.010 191 M CB 1.511 34.114 32.600 0.005 0.000 1.649 191 M HN 0.497 nan 8.290 nan 0.000 0.443 192 K N 5.275 125.714 120.400 0.065 0.000 2.293 192 K HA 0.531 4.851 4.320 -0.000 0.000 0.267 192 K C -1.532 175.121 176.600 0.088 0.000 1.010 192 K CA -0.696 55.641 56.287 0.083 0.000 0.875 192 K CB 0.913 33.471 32.500 0.097 0.000 1.106 192 K HN 0.504 nan 8.250 nan 0.000 0.450 193 V N 1.493 121.464 119.914 0.096 0.000 2.716 193 V HA 0.812 4.932 4.120 -0.000 0.000 0.304 193 V C 0.224 176.392 176.094 0.124 0.000 1.053 193 V CA -1.014 61.347 62.300 0.102 0.000 0.984 193 V CB 1.187 33.075 31.823 0.109 0.000 1.021 193 V HN 0.845 nan 8.190 nan 0.000 0.467 194 A N 3.250 126.155 122.820 0.141 0.000 2.524 194 A HA 0.272 4.592 4.320 -0.000 0.000 0.250 194 A C 1.362 179.045 177.584 0.165 0.000 1.078 194 A CA 0.318 52.465 52.037 0.184 0.000 0.761 194 A CB 0.006 19.178 19.000 0.287 0.000 1.012 194 A HN 1.156 nan 8.150 nan 0.000 0.500 195 E N 2.556 122.810 120.200 0.089 0.000 2.209 195 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 195 E C 0.923 177.602 176.600 0.131 0.000 0.993 195 E CA 1.875 58.251 56.400 -0.040 0.000 0.819 195 E CB -0.257 29.307 29.700 -0.227 0.000 0.745 195 E HN 0.840 nan 8.360 nan 0.000 0.477 196 Q N 0.127 119.984 119.800 0.095 0.000 2.378 196 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 196 Q C 0.520 176.568 176.000 0.079 0.000 0.954 196 Q CA 1.361 57.176 55.803 0.020 0.000 0.901 196 Q CB 0.507 29.116 28.738 -0.213 0.000 0.981 196 Q HN 0.171 nan 8.270 nan 0.000 0.483 197 T N 0.395 115.039 114.554 0.151 0.000 3.686 197 T HA 0.192 4.542 4.350 -0.000 0.000 0.248 197 T C -2.529 172.254 174.700 0.139 0.000 1.090 197 T CA -1.142 61.037 62.100 0.132 0.000 1.659 197 T CB 0.509 69.462 68.868 0.142 0.000 0.780 197 T HN -0.012 nan 8.240 nan 0.000 0.632 198 P HA 0.167 nan 4.420 nan 0.000 0.238 198 P C 1.744 179.114 177.300 0.118 0.000 1.183 198 P CA 0.009 63.203 63.100 0.157 0.000 0.813 198 P CB 0.376 32.211 31.700 0.225 0.000 0.944 199 L N 0.696 121.970 121.223 0.085 0.000 1.978 199 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 199 L C 2.799 179.734 176.870 0.108 0.000 1.075 199 L CA 2.976 57.861 54.840 0.075 0.000 0.767 199 L CB -2.363 39.714 42.059 0.031 0.000 0.890 199 L HN 0.114 nan 8.230 nan 0.000 0.434 200 T N -1.945 112.652 114.554 0.072 0.000 2.720 200 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 200 T C 1.962 176.741 174.700 0.131 0.000 1.037 200 T CA 1.075 63.227 62.100 0.086 0.000 1.144 200 T CB -0.539 68.346 68.868 0.029 0.000 0.864 200 T HN 0.360 nan 8.240 nan 0.000 0.444 201 A N 1.638 124.517 122.820 0.099 0.000 1.933 201 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 201 A C 2.461 180.095 177.584 0.083 0.000 1.175 201 A CA 1.324 53.405 52.037 0.073 0.000 0.628 201 A CB -0.850 18.190 19.000 0.065 0.000 0.814 201 A HN 0.568 nan 8.150 nan 0.000 0.444 202 L N -2.523 118.797 121.223 0.162 0.000 2.072 202 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 202 L C 2.570 179.561 176.870 0.202 0.000 1.079 202 L CA 1.538 56.538 54.840 0.266 0.000 0.752 202 L CB -0.680 41.554 42.059 0.293 0.000 0.906 202 L HN 0.548 nan 8.230 nan 0.000 0.436 203 Y N 0.584 120.952 120.300 0.113 0.000 2.181 203 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 203 Y C 2.431 178.321 175.900 -0.018 0.000 1.146 203 Y CA 1.528 59.701 58.100 0.122 0.000 1.164 203 Y CB -0.189 38.441 38.460 0.283 0.000 0.982 203 Y HN -0.176 nan 8.280 nan 0.000 0.515 204 V N 0.331 120.286 119.914 0.069 0.000 2.490 204 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 204 V C 2.621 178.546 176.094 -0.281 0.000 1.061 204 V CA 1.541 63.804 62.300 -0.060 0.000 1.064 204 V CB -1.516 30.310 31.823 0.005 0.000 0.670 204 V HN 0.578 nan 8.190 nan 0.000 0.461 205 A N 0.460 123.055 122.820 -0.376 0.000 1.908 205 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 205 A C 2.071 179.008 177.584 -1.079 0.000 1.181 205 A CA 2.500 54.030 52.037 -0.845 0.000 0.627 205 A CB -0.831 17.568 19.000 -1.001 0.000 0.818 205 A HN 0.611 nan 8.150 nan 0.000 0.445 206 N N -0.342 117.929 118.700 -0.715 0.000 2.244 206 N HA -0.021 4.718 4.740 -0.000 0.000 0.183 206 N C 1.527 176.817 175.510 -0.367 0.000 1.016 206 N CA 1.039 53.765 53.050 -0.540 0.000 0.866 206 N CB -0.293 37.675 38.487 -0.865 0.000 0.980 206 N HN 0.492 nan 8.380 nan 0.000 0.430 207 L N -0.033 120.962 121.223 -0.379 0.000 2.141 207 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 207 L C 1.982 178.803 176.870 -0.082 0.000 1.094 207 L CA 0.701 55.429 54.840 -0.186 0.000 0.763 207 L CB -0.407 41.582 42.059 -0.117 0.000 0.908 207 L HN 0.256 nan 8.230 nan 0.000 0.437 208 I N 0.225 120.690 120.570 -0.174 0.000 2.208 208 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 208 I C 2.778 178.953 176.117 0.096 0.000 1.097 208 I CA 1.457 62.682 61.300 -0.124 0.000 1.363 208 I CB -0.287 37.464 38.000 -0.416 0.000 1.051 208 I HN 0.284 nan 8.210 nan 0.000 0.413 209 K N 1.237 121.668 120.400 0.051 0.000 2.002 209 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 209 K C 2.118 178.783 176.600 0.108 0.000 1.048 209 K CA 1.995 58.367 56.287 0.143 0.000 0.930 209 K CB -0.197 32.415 32.500 0.186 0.000 0.714 209 K HN 0.264 nan 8.250 nan 0.000 0.438 210 E N -0.055 120.181 120.200 0.061 0.000 2.118 210 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 210 E C 1.676 178.325 176.600 0.082 0.000 0.992 210 E CA 1.107 57.542 56.400 0.058 0.000 0.804 210 E CB -0.163 29.553 29.700 0.027 0.000 0.741 210 E HN 0.465 nan 8.360 nan 0.000 0.458 211 A N 0.102 122.999 122.820 0.127 0.000 2.070 211 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 211 A C 1.869 179.502 177.584 0.082 0.000 1.159 211 A CA 1.481 53.605 52.037 0.145 0.000 0.656 211 A CB -0.577 18.601 19.000 0.297 0.000 0.800 211 A HN 0.578 nan 8.150 nan 0.000 0.453 212 G N -2.954 105.912 108.800 0.110 0.000 2.138 212 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 212 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 212 G C -0.081 174.835 174.900 0.026 0.000 0.998 212 G CA -0.203 44.924 45.100 0.046 0.000 0.668 212 G HN 0.265 nan 8.290 nan 0.000 0.516 213 F N 1.310 121.257 119.950 -0.005 0.000 2.471 213 F HA 0.439 4.966 4.527 -0.000 0.000 0.353 213 F C -1.206 174.543 175.800 -0.085 0.000 1.113 213 F CA -1.536 56.424 58.000 -0.067 0.000 1.262 213 F CB 0.693 39.602 39.000 -0.151 0.000 1.146 213 F HN -0.085 nan 8.300 nan 0.000 0.578 214 P HA 0.110 nan 4.420 nan 0.000 0.269 214 P C -2.569 174.707 177.300 -0.041 0.000 1.209 214 P CA -0.987 62.130 63.100 0.027 0.000 0.776 214 P CB 0.125 31.875 31.700 0.083 0.000 0.876 215 P HA 0.039 nan 4.420 nan 0.000 0.266 215 P C 1.028 178.260 177.300 -0.113 0.000 1.195 215 P CA 1.323 64.361 63.100 -0.104 0.000 0.768 215 P CB 0.125 31.771 31.700 -0.090 0.000 0.838 216 G N 1.166 109.871 108.800 -0.158 0.000 2.225 216 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 216 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 216 G C 1.026 175.840 174.900 -0.145 0.000 0.988 216 G CA 0.282 45.304 45.100 -0.129 0.000 0.625 216 G HN 0.407 nan 8.290 nan 0.000 0.527 217 V N -0.247 119.531 119.914 -0.225 0.000 2.427 217 V HA 0.121 4.241 4.120 -0.000 0.000 0.248 217 V C 1.340 177.260 176.094 -0.290 0.000 1.051 217 V CA 1.969 64.038 62.300 -0.385 0.000 1.048 217 V CB 0.215 31.598 31.823 -0.732 0.000 0.666 217 V HN 0.420 nan 8.190 nan 0.000 0.456 218 V N 1.570 121.349 119.914 -0.225 0.000 2.569 218 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 218 V C -0.978 175.099 176.094 -0.029 0.000 1.044 218 V CA -0.803 61.396 62.300 -0.169 0.000 0.874 218 V CB 1.837 33.493 31.823 -0.280 0.000 1.002 218 V HN 0.432 nan 8.190 nan 0.000 0.424 219 N N 3.704 122.387 118.700 -0.028 0.000 2.399 219 N HA 0.582 5.322 4.740 -0.000 0.000 0.280 219 N C -1.180 174.350 175.510 0.033 0.000 1.008 219 N CA -0.387 52.674 53.050 0.018 0.000 0.894 219 N CB 2.911 41.365 38.487 -0.055 0.000 1.273 219 N HN 0.352 nan 8.380 nan 0.000 0.486 220 V N 3.261 123.225 119.914 0.084 0.000 2.417 220 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 220 V C 0.138 176.292 176.094 0.099 0.000 1.024 220 V CA -0.611 61.721 62.300 0.053 0.000 0.861 220 V CB 1.424 33.249 31.823 0.003 0.000 0.985 220 V HN 0.538 nan 8.190 nan 0.000 0.436 221 I N 7.536 128.163 120.570 0.094 0.000 2.420 221 I HA 0.375 4.544 4.170 -0.000 0.000 0.282 221 I C -2.402 173.796 176.117 0.134 0.000 1.019 221 I CA -1.851 59.518 61.300 0.115 0.000 1.130 221 I CB 2.361 40.411 38.000 0.083 0.000 1.262 221 I HN 0.415 nan 8.210 nan 0.000 0.454 222 P HA 0.449 nan 4.420 nan 0.000 0.278 222 P C -0.044 177.381 177.300 0.209 0.000 1.238 222 P CA 0.223 63.459 63.100 0.226 0.000 0.794 222 P CB 2.142 34.002 31.700 0.267 0.000 0.955 223 G N 1.043 109.878 108.800 0.058 0.000 2.360 223 G HA2 0.347 4.307 3.960 -0.000 0.000 0.276 223 G HA3 0.347 4.307 3.960 -0.000 0.000 0.276 223 G C -1.829 172.765 174.900 -0.510 0.000 1.256 223 G CA -0.616 44.308 45.100 -0.293 0.000 0.890 223 G HN 0.249 nan 8.290 nan 0.000 0.486 224 F N 0.664 120.534 119.950 -0.134 0.000 2.497 224 F HA 0.659 5.186 4.527 -0.000 0.000 0.331 224 F C 1.620 177.404 175.800 -0.027 0.000 1.060 224 F CA 0.132 58.057 58.000 -0.125 0.000 0.989 224 F CB 1.421 40.343 39.000 -0.130 0.000 1.245 224 F HN 0.691 nan 8.300 nan 0.000 0.486 225 G N 1.170 110.107 108.800 0.228 0.000 2.524 225 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 225 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 225 G C -0.929 174.036 174.900 0.109 0.000 1.239 225 G CA 0.528 45.717 45.100 0.149 0.000 0.798 225 G HN 0.526 nan 8.290 nan 0.000 0.557 226 P HA -0.061 nan 4.420 nan 0.000 0.231 226 P C 1.427 178.767 177.300 0.067 0.000 1.158 226 P CA 2.007 65.135 63.100 0.047 0.000 0.763 226 P CB -0.034 31.675 31.700 0.014 0.000 0.805 227 T N -2.535 112.085 114.554 0.110 0.000 3.535 227 T HA 0.315 4.665 4.350 -0.000 0.000 0.223 227 T C 2.125 176.886 174.700 0.102 0.000 0.933 227 T CA 0.696 62.865 62.100 0.115 0.000 1.445 227 T CB -1.072 67.899 68.868 0.171 0.000 1.286 227 T HN -0.065 nan 8.240 nan 0.000 0.436 228 A N 1.477 124.361 122.820 0.107 0.000 1.929 228 A HA 0.360 4.680 4.320 -0.000 0.000 0.216 228 A C 2.566 180.206 177.584 0.094 0.000 1.176 228 A CA 1.597 53.689 52.037 0.092 0.000 0.628 228 A CB -1.604 17.442 19.000 0.078 0.000 0.816 228 A HN 0.675 nan 8.150 nan 0.000 0.444 229 G N -0.242 108.619 108.800 0.103 0.000 2.433 229 G HA2 0.005 3.965 3.960 -0.000 0.000 0.216 229 G HA3 0.005 3.965 3.960 -0.000 0.000 0.216 229 G C 1.774 176.720 174.900 0.077 0.000 1.186 229 G CA 1.413 46.576 45.100 0.104 0.000 0.779 229 G HN 0.764 nan 8.290 nan 0.000 0.543 230 A N 1.161 124.018 122.820 0.061 0.000 1.940 230 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 230 A C 2.788 180.405 177.584 0.055 0.000 1.176 230 A CA 2.265 54.325 52.037 0.039 0.000 0.631 230 A CB -0.754 18.263 19.000 0.029 0.000 0.814 230 A HN 0.848 nan 8.150 nan 0.000 0.446 231 A N -0.322 122.544 122.820 0.078 0.000 2.019 231 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 231 A C 2.072 179.755 177.584 0.164 0.000 1.164 231 A CA 1.506 53.608 52.037 0.110 0.000 0.644 231 A CB -0.521 18.552 19.000 0.121 0.000 0.805 231 A HN 0.529 nan 8.150 nan 0.000 0.449 232 I N -0.687 119.954 120.570 0.118 0.000 2.277 232 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 232 I C 2.931 179.105 176.117 0.095 0.000 1.094 232 I CA 0.866 62.225 61.300 0.099 0.000 1.393 232 I CB -0.349 37.691 38.000 0.066 0.000 1.078 232 I HN 0.309 nan 8.210 nan 0.000 0.417 233 A N 0.613 123.472 122.820 0.066 0.000 1.978 233 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 233 A C 2.243 179.850 177.584 0.038 0.000 1.170 233 A CA 2.234 54.292 52.037 0.035 0.000 0.636 233 A CB -0.612 18.384 19.000 -0.007 0.000 0.810 233 A HN 0.530 nan 8.150 nan 0.000 0.448 234 S N -1.874 113.857 115.700 0.051 0.000 2.554 234 S HA 0.152 4.622 4.470 -0.000 0.000 0.226 234 S C 0.443 175.070 174.600 0.045 0.000 0.980 234 S CA -0.528 57.692 58.200 0.033 0.000 0.939 234 S CB -0.435 62.769 63.200 0.006 0.000 0.832 234 S HN 0.562 nan 8.310 nan 0.000 0.486 235 H N 2.716 121.788 119.070 0.004 0.000 2.964 235 H HA 0.136 4.692 4.556 -0.000 0.000 0.328 235 H C 0.650 175.980 175.328 0.003 0.000 1.030 235 H CA 0.590 56.641 56.048 0.006 0.000 1.445 235 H CB 0.763 30.531 29.762 0.010 0.000 1.449 235 H HN 0.307 nan 8.280 nan 0.000 0.581 236 E N 3.019 123.215 120.200 -0.007 0.000 2.478 236 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 236 E C 0.471 177.145 176.600 0.123 0.000 1.046 236 E CA 0.704 57.127 56.400 0.037 0.000 0.870 236 E CB 0.239 29.922 29.700 -0.029 0.000 0.818 236 E HN 0.575 nan 8.360 nan 0.000 0.527 237 D N -0.462 120.113 120.400 0.292 0.000 2.563 237 D HA 0.060 4.700 4.640 -0.000 0.000 0.237 237 D C -0.902 175.454 176.300 0.092 0.000 1.282 237 D CA -0.030 54.084 54.000 0.189 0.000 0.816 237 D CB 0.706 41.628 40.800 0.203 0.000 1.066 237 D HN -0.231 nan 8.370 nan 0.000 0.501 238 V N 1.665 121.631 119.914 0.086 0.000 2.370 238 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 238 V C 0.833 176.930 176.094 0.004 0.000 1.029 238 V CA -0.464 61.836 62.300 0.000 0.000 0.870 238 V CB 1.729 33.552 31.823 -0.001 0.000 0.984 238 V HN 0.113 nan 8.190 nan 0.000 0.451 239 D N 3.121 123.504 120.400 -0.029 0.000 2.234 239 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 239 D C 0.776 177.052 176.300 -0.039 0.000 0.962 239 D CA 0.950 54.932 54.000 -0.031 0.000 0.855 239 D CB 0.737 41.504 40.800 -0.055 0.000 0.951 239 D HN 0.388 nan 8.370 nan 0.000 0.500 240 K N 0.614 120.987 120.400 -0.046 0.000 2.546 240 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 240 K C -1.861 174.720 176.600 -0.032 0.000 0.937 240 K CA -0.491 55.760 56.287 -0.059 0.000 0.833 240 K CB 2.879 35.310 32.500 -0.115 0.000 1.378 240 K HN -0.276 nan 8.250 nan 0.000 0.432 241 V N 1.318 121.217 119.914 -0.025 0.000 2.656 241 V HA 0.717 4.837 4.120 -0.000 0.000 0.307 241 V C -0.775 175.338 176.094 0.032 0.000 1.051 241 V CA -0.937 61.376 62.300 0.022 0.000 0.893 241 V CB 1.566 33.410 31.823 0.035 0.000 0.999 241 V HN 0.851 nan 8.190 nan 0.000 0.426 242 A N 4.494 127.368 122.820 0.090 0.000 2.332 242 A HA 0.843 5.163 4.320 -0.000 0.000 0.300 242 A C -1.292 176.408 177.584 0.193 0.000 1.153 242 A CA -0.357 51.751 52.037 0.118 0.000 0.764 242 A CB 0.800 19.891 19.000 0.150 0.000 1.174 242 A HN 0.874 nan 8.150 nan 0.000 0.467 243 F N 2.190 122.164 119.950 0.040 0.000 2.520 243 F HA 0.755 5.282 4.527 -0.000 0.000 0.322 243 F C -0.394 175.437 175.800 0.052 0.000 1.103 243 F CA -0.088 57.938 58.000 0.043 0.000 0.926 243 F CB 2.315 41.331 39.000 0.026 0.000 1.154 243 F HN 0.361 nan 8.300 nan 0.000 0.453 244 T N 4.625 118.592 114.554 -0.978 0.000 2.890 244 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 244 T C -0.181 173.816 174.700 -1.171 0.000 0.993 244 T CA -0.247 61.394 62.100 -0.766 0.000 0.979 244 T CB 1.050 69.746 68.868 -0.288 0.000 0.967 244 T HN 1.129 nan 8.240 nan 0.000 0.441 245 G N 1.991 110.236 108.800 -0.925 0.000 2.441 245 G HA2 0.471 4.431 3.960 -0.000 0.000 0.225 245 G HA3 0.471 4.431 3.960 -0.000 0.000 0.225 245 G C -0.627 174.262 174.900 -0.018 0.000 1.200 245 G CA -0.248 44.576 45.100 -0.460 0.000 0.947 245 G HN 0.891 nan 8.290 nan 0.000 0.484 246 S N -0.416 115.399 115.700 0.192 0.000 2.592 246 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 246 S C 1.264 176.020 174.600 0.261 0.000 1.326 246 S CA 0.966 59.262 58.200 0.160 0.000 1.024 246 S CB 1.380 64.650 63.200 0.116 0.000 0.921 246 S HN 0.747 nan 8.310 nan 0.000 0.527 247 T N 1.129 115.807 114.554 0.208 0.000 2.788 247 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 247 T C 1.638 176.458 174.700 0.202 0.000 1.044 247 T CA 1.551 63.759 62.100 0.179 0.000 1.139 247 T CB -0.464 68.540 68.868 0.228 0.000 0.867 247 T HN 0.835 nan 8.240 nan 0.000 0.454 248 E N 0.681 121.017 120.200 0.227 0.000 2.038 248 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 248 E C 2.154 178.845 176.600 0.151 0.000 1.000 248 E CA 1.394 57.926 56.400 0.220 0.000 0.803 248 E CB -0.089 29.684 29.700 0.122 0.000 0.750 248 E HN 0.309 nan 8.360 nan 0.000 0.448 249 V N 0.620 120.580 119.914 0.077 0.000 2.667 249 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 249 V C 2.429 178.337 176.094 -0.309 0.000 1.065 249 V CA 1.491 63.738 62.300 -0.088 0.000 1.083 249 V CB -0.787 31.002 31.823 -0.056 0.000 0.692 249 V HN 0.456 nan 8.190 nan 0.000 0.468 250 G N -0.531 108.155 108.800 -0.191 0.000 2.469 250 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 250 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 250 G C 1.393 176.169 174.900 -0.206 0.000 1.150 250 G CA 1.048 46.005 45.100 -0.239 0.000 0.763 250 G HN 0.560 nan 8.290 nan 0.000 0.561 251 H N 0.499 119.514 119.070 -0.092 0.000 2.319 251 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 251 H C 2.780 178.047 175.328 -0.101 0.000 1.092 251 H CA 1.404 57.409 56.048 -0.073 0.000 1.302 251 H CB -0.272 29.461 29.762 -0.048 0.000 1.373 251 H HN 0.291 nan 8.280 nan 0.000 0.497 252 L N 0.265 121.488 121.223 0.000 0.000 2.042 252 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 252 L C 2.597 179.401 176.870 -0.111 0.000 1.076 252 L CA 0.610 55.413 54.840 -0.061 0.000 0.749 252 L CB -0.354 41.655 42.059 -0.085 0.000 0.893 252 L HN 0.200 nan 8.230 nan 0.000 0.432 253 I N -0.086 120.358 120.570 -0.210 0.000 2.179 253 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 253 I C 2.609 178.665 176.117 -0.101 0.000 1.088 253 I CA 1.630 62.812 61.300 -0.198 0.000 1.357 253 I CB -1.021 36.781 38.000 -0.329 0.000 1.051 253 I HN 0.419 nan 8.210 nan 0.000 0.409 254 Q N 0.598 120.346 119.800 -0.088 0.000 2.084 254 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 254 Q C 2.301 178.283 176.000 -0.030 0.000 0.978 254 Q CA 1.659 57.432 55.803 -0.050 0.000 0.844 254 Q CB 0.165 28.874 28.738 -0.049 0.000 0.898 254 Q HN 0.346 nan 8.270 nan 0.000 0.426 255 V N 0.690 120.591 119.914 -0.022 0.000 2.358 255 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 255 V C 2.309 178.391 176.094 -0.020 0.000 1.047 255 V CA 1.634 63.926 62.300 -0.013 0.000 1.035 255 V CB -1.138 30.683 31.823 -0.005 0.000 0.658 255 V HN 0.497 nan 8.190 nan 0.000 0.452 256 A N 0.325 123.128 122.820 -0.028 0.000 1.902 256 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 256 A C 2.458 180.033 177.584 -0.015 0.000 1.181 256 A CA 2.204 54.227 52.037 -0.023 0.000 0.623 256 A CB -0.859 18.124 19.000 -0.029 0.000 0.818 256 A HN 0.572 nan 8.150 nan 0.000 0.443 257 A N -0.562 122.247 122.820 -0.018 0.000 1.908 257 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 257 A C 2.418 179.995 177.584 -0.011 0.000 1.181 257 A CA 2.061 54.090 52.037 -0.012 0.000 0.627 257 A CB -1.385 17.604 19.000 -0.018 0.000 0.818 257 A HN 0.745 nan 8.150 nan 0.000 0.445 258 G N -0.635 108.156 108.800 -0.014 0.000 2.402 258 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 258 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 258 G C 1.534 176.427 174.900 -0.011 0.000 1.162 258 G CA 0.823 45.915 45.100 -0.013 0.000 0.777 258 G HN 0.399 nan 8.290 nan 0.000 0.539 259 K N 0.826 121.219 120.400 -0.012 0.000 2.360 259 K HA -0.026 4.293 4.320 -0.000 0.000 0.201 259 K C 2.267 178.860 176.600 -0.011 0.000 1.046 259 K CA 1.321 57.601 56.287 -0.012 0.000 0.945 259 K CB 0.128 32.620 32.500 -0.013 0.000 0.750 259 K HN 0.558 nan 8.250 nan 0.000 0.464 260 S N -0.616 115.079 115.700 -0.009 0.000 3.420 260 S HA 0.074 4.544 4.470 -0.000 0.000 0.173 260 S C 1.474 176.072 174.600 -0.003 0.000 0.800 260 S CA -0.276 57.919 58.200 -0.008 0.000 0.963 260 S CB -0.232 62.963 63.200 -0.008 0.000 1.236 260 S HN -0.013 nan 8.310 nan 0.000 0.827 261 N N 0.449 119.152 118.700 0.004 0.000 2.409 261 N HA 0.255 4.995 4.740 -0.000 0.000 0.179 261 N C 0.096 175.608 175.510 0.004 0.000 1.032 261 N CA 0.438 53.494 53.050 0.010 0.000 0.898 261 N CB -0.526 37.975 38.487 0.024 0.000 0.971 261 N HN 0.456 nan 8.380 nan 0.000 0.441 262 L N -0.203 121.019 121.223 -0.002 0.000 4.089 262 L HA -0.270 4.070 4.340 -0.000 0.000 0.408 262 L C 0.014 176.878 176.870 -0.009 0.000 1.184 262 L CA 0.686 55.522 54.840 -0.007 0.000 0.947 262 L CB -1.644 40.411 42.059 -0.007 0.000 2.066 262 L HN 0.315 nan 8.230 nan 0.000 0.851 263 K N -0.024 120.372 120.400 -0.007 0.000 2.319 263 K HA 0.303 4.623 4.320 -0.000 0.000 0.265 263 K C 0.338 176.922 176.600 -0.026 0.000 1.000 263 K CA -0.568 55.712 56.287 -0.012 0.000 0.943 263 K CB 0.494 32.991 32.500 -0.004 0.000 0.950 263 K HN 0.065 nan 8.250 nan 0.000 0.485 264 R N 0.818 121.294 120.500 -0.039 0.000 2.537 264 R HA 0.181 4.521 4.340 -0.000 0.000 0.280 264 R C -0.503 175.761 176.300 -0.060 0.000 1.058 264 R CA -0.157 55.908 56.100 -0.057 0.000 1.057 264 R CB 0.704 30.955 30.300 -0.081 0.000 0.973 264 R HN 0.438 nan 8.270 nan 0.000 0.438 265 V N 1.968 121.850 119.914 -0.054 0.000 2.735 265 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 265 V C -0.438 175.632 176.094 -0.041 0.000 1.061 265 V CA -0.787 61.489 62.300 -0.039 0.000 0.913 265 V CB 2.300 34.107 31.823 -0.025 0.000 1.005 265 V HN 0.981 nan 8.190 nan 0.000 0.428 266 T N 2.540 117.083 114.554 -0.018 0.000 2.916 266 T HA 0.839 5.189 4.350 -0.000 0.000 0.298 266 T C -1.083 173.657 174.700 0.067 0.000 1.031 266 T CA -0.689 61.409 62.100 -0.005 0.000 0.993 266 T CB 1.611 70.457 68.868 -0.037 0.000 1.045 266 T HN 0.403 nan 8.240 nan 0.000 0.454 267 L N 1.411 122.679 121.223 0.074 0.000 2.408 267 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 267 L C -0.700 176.233 176.870 0.105 0.000 0.986 267 L CA -0.955 53.974 54.840 0.148 0.000 0.820 267 L CB 2.311 44.457 42.059 0.145 0.000 1.303 267 L HN 0.652 nan 8.230 nan 0.000 0.411 268 E N 3.824 124.086 120.200 0.103 0.000 2.186 268 E HA 0.564 4.914 4.350 -0.000 0.000 0.255 268 E C -0.837 175.794 176.600 0.051 0.000 0.881 268 E CA -0.308 56.142 56.400 0.084 0.000 0.752 268 E CB 0.937 30.712 29.700 0.125 0.000 1.176 268 E HN 0.513 nan 8.360 nan 0.000 0.421 269 I N -0.094 120.525 120.570 0.082 0.000 3.971 269 I HA 0.795 4.965 4.170 -0.000 0.000 0.253 269 I C 1.034 177.186 176.117 0.058 0.000 1.103 269 I CA -1.523 59.830 61.300 0.087 0.000 1.343 269 I CB -0.014 38.089 38.000 0.171 0.000 1.364 269 I HN 0.461 nan 8.210 nan 0.000 0.444 270 G N -0.549 108.285 108.800 0.057 0.000 2.744 270 G HA2 0.460 4.420 3.960 -0.000 0.000 0.257 270 G HA3 0.460 4.420 3.960 -0.000 0.000 0.257 270 G C -0.205 174.453 174.900 -0.404 0.000 1.244 270 G CA 0.334 45.360 45.100 -0.123 0.000 0.916 270 G HN 1.186 nan 8.290 nan 0.000 0.564 271 G N -1.741 106.586 108.800 -0.787 0.000 2.623 271 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 271 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 271 G C -1.085 173.432 174.900 -0.639 0.000 1.437 271 G CA -0.533 44.126 45.100 -0.735 0.000 0.798 271 G HN 0.647 nan 8.290 nan 0.000 0.488 272 K N 0.437 120.693 120.400 -0.240 0.000 3.439 272 K HA 0.361 4.681 4.320 -0.000 0.000 0.170 272 K C 0.031 176.693 176.600 0.103 0.000 1.035 272 K CA -0.338 55.945 56.287 -0.006 0.000 0.794 272 K CB 0.080 32.685 32.500 0.176 0.000 0.795 272 K HN 0.480 nan 8.250 nan 0.000 0.519 273 S N 3.407 119.179 115.700 0.121 0.000 2.546 273 S HA 0.117 4.587 4.470 -0.000 0.000 0.290 273 S C -2.297 172.443 174.600 0.233 0.000 1.290 273 S CA -0.458 57.863 58.200 0.202 0.000 1.069 273 S CB 0.215 63.608 63.200 0.321 0.000 0.846 273 S HN 0.342 nan 8.310 nan 0.000 0.495 274 P HA 0.206 nan 4.420 nan 0.000 0.290 274 P C -1.128 176.359 177.300 0.312 0.000 1.276 274 P CA -0.694 62.597 63.100 0.318 0.000 0.808 274 P CB 0.612 32.486 31.700 0.290 0.000 0.966 275 N N 3.906 122.780 118.700 0.290 0.000 2.626 275 N HA 0.280 5.019 4.740 -0.000 0.000 0.242 275 N C -0.582 175.084 175.510 0.261 0.000 1.005 275 N CA -0.603 52.608 53.050 0.269 0.000 0.905 275 N CB 0.385 38.914 38.487 0.071 0.000 1.128 275 N HN 0.322 nan 8.380 nan 0.000 0.512 276 I N 4.191 124.919 120.570 0.263 0.000 2.337 276 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 276 I C -0.417 175.867 176.117 0.277 0.000 1.046 276 I CA -0.530 60.880 61.300 0.183 0.000 1.324 276 I CB 0.687 38.687 38.000 -0.001 0.000 1.409 276 I HN 0.385 nan 8.210 nan 0.000 0.494 277 I N 7.682 128.401 120.570 0.249 0.000 2.328 277 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 277 I C 0.179 176.488 176.117 0.319 0.000 1.012 277 I CA -0.227 61.204 61.300 0.217 0.000 1.195 277 I CB 0.789 38.709 38.000 -0.133 0.000 1.350 277 I HN 0.416 nan 8.210 nan 0.000 0.464 278 M N 3.618 123.413 119.600 0.325 0.000 2.255 278 M HA 0.201 4.681 4.480 -0.000 0.000 0.336 278 M C 1.632 178.042 176.300 0.183 0.000 1.135 278 M CA -0.071 55.407 55.300 0.297 0.000 1.145 278 M CB 0.950 33.707 32.600 0.260 0.000 1.473 278 M HN 0.721 nan 8.290 nan 0.000 0.462 279 S N 0.688 116.452 115.700 0.107 0.000 2.440 279 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 279 S C 0.870 175.531 174.600 0.101 0.000 1.014 279 S CA 1.563 59.807 58.200 0.073 0.000 0.980 279 S CB -0.603 62.610 63.200 0.022 0.000 0.775 279 S HN 0.771 nan 8.310 nan 0.000 0.499 280 D N 1.621 122.092 120.400 0.118 0.000 2.339 280 D HA 0.317 4.957 4.640 -0.000 0.000 0.217 280 D C 0.593 176.983 176.300 0.151 0.000 1.050 280 D CA 0.202 54.271 54.000 0.116 0.000 0.856 280 D CB -0.230 40.628 40.800 0.097 0.000 0.922 280 D HN 0.491 nan 8.370 nan 0.000 0.518 281 A N 0.864 123.801 122.820 0.196 0.000 2.386 281 A HA 0.154 4.474 4.320 -0.000 0.000 0.248 281 A C -0.130 177.601 177.584 0.244 0.000 1.082 281 A CA -0.337 51.858 52.037 0.263 0.000 0.789 281 A CB 0.170 19.375 19.000 0.340 0.000 1.025 281 A HN 0.131 nan 8.150 nan 0.000 0.490 282 D N 2.587 123.155 120.400 0.281 0.000 2.342 282 D HA 0.158 4.798 4.640 -0.000 0.000 0.260 282 D C 1.337 177.799 176.300 0.270 0.000 1.278 282 D CA -0.214 53.934 54.000 0.246 0.000 0.910 282 D CB 0.187 41.141 40.800 0.255 0.000 1.079 282 D HN 0.366 nan 8.370 nan 0.000 0.496 283 M N 2.582 122.302 119.600 0.199 0.000 2.110 283 M HA -0.189 4.291 4.480 -0.000 0.000 0.257 283 M C 1.272 177.641 176.300 0.116 0.000 1.071 283 M CA 1.595 56.996 55.300 0.169 0.000 1.096 283 M CB -0.906 31.763 32.600 0.115 0.000 1.300 283 M HN 0.485 nan 8.290 nan 0.000 0.411 284 D N -0.676 119.792 120.400 0.113 0.000 2.126 284 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 284 D C 1.783 178.174 176.300 0.153 0.000 1.001 284 D CA 1.217 55.275 54.000 0.095 0.000 0.841 284 D CB -0.615 40.257 40.800 0.120 0.000 0.949 284 D HN 0.584 nan 8.370 nan 0.000 0.446 285 W N 1.510 122.837 121.300 0.045 0.000 2.379 285 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 285 W C 2.294 178.842 176.519 0.049 0.000 1.200 285 W CA 1.507 58.902 57.345 0.083 0.000 1.297 285 W CB -0.148 29.408 29.460 0.160 0.000 1.140 285 W HN 0.006 nan 8.180 nan 0.000 0.507 286 A N 0.420 123.287 122.820 0.079 0.000 1.908 286 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 286 A C 2.009 179.481 177.584 -0.187 0.000 1.181 286 A CA 2.389 54.287 52.037 -0.231 0.000 0.627 286 A CB -1.160 17.910 19.000 0.115 0.000 0.818 286 A HN 0.173 nan 8.150 nan 0.000 0.445 287 V N -0.008 119.801 119.914 -0.175 0.000 2.307 287 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 287 V C 2.575 178.504 176.094 -0.275 0.000 1.045 287 V CA 2.159 64.195 62.300 -0.440 0.000 1.024 287 V CB -0.672 30.844 31.823 -0.512 0.000 0.651 287 V HN 0.735 nan 8.190 nan 0.000 0.449 288 E N -0.181 119.877 120.200 -0.237 0.000 2.047 288 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 288 E C 2.294 178.785 176.600 -0.182 0.000 0.987 288 E CA 1.227 57.510 56.400 -0.194 0.000 0.799 288 E CB -0.036 29.544 29.700 -0.200 0.000 0.752 288 E HN 0.525 nan 8.360 nan 0.000 0.449 289 Q N -0.087 119.475 119.800 -0.398 0.000 2.170 289 Q HA -0.096 4.243 4.340 -0.000 0.000 0.203 289 Q C 2.019 177.945 176.000 -0.122 0.000 0.976 289 Q CA 1.218 56.836 55.803 -0.308 0.000 0.858 289 Q CB -0.317 28.122 28.738 -0.499 0.000 0.907 289 Q HN 0.337 nan 8.270 nan 0.000 0.433 290 A N 0.094 122.809 122.820 -0.175 0.000 1.898 290 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 290 A C 1.937 179.562 177.584 0.069 0.000 1.181 290 A CA 1.836 53.840 52.037 -0.055 0.000 0.620 290 A CB -0.746 18.371 19.000 0.194 0.000 0.819 290 A HN 0.430 nan 8.150 nan 0.000 0.442 291 H N -1.435 117.653 119.070 0.031 0.000 2.321 291 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 291 H C 1.676 177.176 175.328 0.286 0.000 1.087 291 H CA 2.201 58.354 56.048 0.176 0.000 1.319 291 H CB -0.429 29.327 29.762 -0.009 0.000 1.379 291 H HN 0.461 nan 8.280 nan 0.000 0.501 292 F N 0.912 120.896 119.950 0.056 0.000 2.134 292 F HA -0.106 4.420 4.527 -0.000 0.000 0.299 292 F C 2.487 178.299 175.800 0.020 0.000 1.097 292 F CA 1.538 59.557 58.000 0.030 0.000 1.264 292 F CB -1.037 37.944 39.000 -0.032 0.000 1.001 292 F HN 0.250 nan 8.300 nan 0.000 0.479 293 A N 0.355 123.027 122.820 -0.247 0.000 1.958 293 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 293 A C 2.266 179.614 177.584 -0.394 0.000 1.178 293 A CA 2.275 53.969 52.037 -0.572 0.000 0.642 293 A CB -1.099 17.294 19.000 -1.012 0.000 0.816 293 A HN 0.627 nan 8.150 nan 0.000 0.453 294 L N -3.608 117.445 121.223 -0.284 0.000 2.467 294 L HA 0.326 4.666 4.340 -0.000 0.000 0.213 294 L C 1.865 178.508 176.870 -0.379 0.000 1.053 294 L CA 0.531 55.179 54.840 -0.320 0.000 0.847 294 L CB 0.142 41.962 42.059 -0.399 0.000 1.075 294 L HN 0.251 nan 8.230 nan 0.000 0.479 295 F N -0.505 119.292 119.950 -0.255 0.000 2.615 295 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 295 F C 0.942 176.645 175.800 -0.161 0.000 1.124 295 F CA -0.044 57.803 58.000 -0.255 0.000 1.451 295 F CB -0.234 38.475 39.000 -0.485 0.000 1.103 295 F HN -0.035 nan 8.300 nan 0.000 0.569 296 F N 2.334 122.190 119.950 -0.157 0.000 2.623 296 F HA 0.006 4.533 4.527 -0.000 0.000 0.383 296 F C 1.093 176.813 175.800 -0.134 0.000 1.077 296 F CA -0.284 57.625 58.000 -0.151 0.000 1.268 296 F CB -0.174 38.561 39.000 -0.442 0.000 1.053 296 F HN 0.147 nan 8.300 nan 0.000 0.571 297 N N 3.480 121.632 118.700 -0.913 0.000 2.738 297 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 297 N C -0.051 175.182 175.510 -0.462 0.000 1.047 297 N CA 1.288 53.840 53.050 -0.831 0.000 0.707 297 N CB -1.038 36.780 38.487 -1.116 0.000 0.937 297 N HN 0.764 nan 8.380 nan 0.000 0.545 298 Q N -1.827 117.816 119.800 -0.262 0.000 2.461 298 Q HA -0.183 4.157 4.340 -0.000 0.000 0.273 298 Q C 1.220 177.109 176.000 -0.185 0.000 1.163 298 Q CA 2.192 57.911 55.803 -0.140 0.000 0.929 298 Q CB -1.834 26.840 28.738 -0.107 0.000 1.334 298 Q HN 1.165 nan 8.270 nan 0.000 0.499 299 G N -1.002 107.648 108.800 -0.250 0.000 2.175 299 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.265 299 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.265 299 G C 0.117 174.719 174.900 -0.497 0.000 0.979 299 G CA 0.516 45.430 45.100 -0.309 0.000 0.663 299 G HN 0.494 nan 8.290 nan 0.000 0.533 300 Q N -0.225 119.184 119.800 -0.652 0.000 3.207 300 Q HA 0.481 4.821 4.340 -0.000 0.000 0.335 300 Q C 0.057 175.333 176.000 -1.206 0.000 1.374 300 Q CA 0.014 55.025 55.803 -1.319 0.000 1.023 300 Q CB 0.673 29.003 28.738 -0.679 0.000 1.576 300 Q HN 0.416 nan 8.270 nan 0.000 0.515 301 C N -0.039 118.770 119.300 -0.818 0.000 2.535 301 C HA 0.327 4.787 4.460 -0.000 0.000 0.319 301 C C 1.897 176.976 174.990 0.148 0.000 1.171 301 C CA -0.717 58.241 59.018 -0.101 0.000 1.394 301 C CB 0.392 28.234 27.740 0.169 0.000 1.990 301 C HN 0.944 nan 8.230 nan 0.000 0.466 302 C N 1.821 121.349 119.300 0.379 0.000 2.419 302 C HA -0.010 4.450 4.460 -0.000 0.000 0.283 302 C C 2.025 177.194 174.990 0.298 0.000 1.373 302 C CA 1.285 60.521 59.018 0.363 0.000 1.781 302 C CB -2.542 25.372 27.740 0.289 0.000 1.886 302 C HN 1.017 nan 8.230 nan 0.000 0.520 303 C N 1.145 120.688 119.300 0.405 0.000 2.614 303 C HA 0.715 5.175 4.460 -0.000 0.000 0.299 303 C C 1.367 176.649 174.990 0.487 0.000 1.293 303 C CA -0.798 58.516 59.018 0.492 0.000 1.713 303 C CB -2.446 25.762 27.740 0.781 0.000 1.890 303 C HN 0.728 nan 8.230 nan 0.000 0.602 304 A N 1.090 124.100 122.820 0.317 0.000 2.498 304 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 304 A C 1.116 178.825 177.584 0.209 0.000 1.068 304 A CA 0.721 52.891 52.037 0.221 0.000 0.766 304 A CB -0.084 18.932 19.000 0.026 0.000 1.003 304 A HN 1.091 nan 8.150 nan 0.000 0.497 305 G N 1.840 110.653 108.800 0.022 0.000 3.008 305 G HA2 0.327 4.287 3.960 -0.000 0.000 0.272 305 G HA3 0.327 4.287 3.960 -0.000 0.000 0.272 305 G C 0.769 175.626 174.900 -0.071 0.000 0.764 305 G CA 0.304 45.360 45.100 -0.074 0.000 2.029 305 G HN 0.747 nan 8.290 nan 0.000 0.587 306 S N 0.969 116.665 115.700 -0.007 0.000 2.447 306 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 306 S C 1.188 175.754 174.600 -0.057 0.000 1.006 306 S CA 0.689 58.859 58.200 -0.050 0.000 0.957 306 S CB 0.147 63.327 63.200 -0.033 0.000 0.773 306 S HN 0.565 nan 8.310 nan 0.000 0.507 307 R N 1.665 122.150 120.500 -0.025 0.000 2.407 307 R HA 0.307 4.647 4.340 -0.000 0.000 0.298 307 R C -1.259 174.968 176.300 -0.122 0.000 1.166 307 R CA -0.066 55.956 56.100 -0.130 0.000 1.006 307 R CB 1.198 31.448 30.300 -0.082 0.000 1.145 307 R HN -0.057 nan 8.270 nan 0.000 0.538 308 T N 3.973 118.434 114.554 -0.155 0.000 2.782 308 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 308 T C -0.289 174.347 174.700 -0.108 0.000 0.944 308 T CA -0.105 61.953 62.100 -0.070 0.000 1.001 308 T CB -0.164 68.687 68.868 -0.028 0.000 0.932 308 T HN 0.199 nan 8.240 nan 0.000 0.524 309 F N 2.633 122.603 119.950 0.032 0.000 2.424 309 F HA 0.422 4.949 4.527 -0.000 0.000 0.356 309 F C 0.353 176.288 175.800 0.226 0.000 1.110 309 F CA -0.807 57.268 58.000 0.126 0.000 1.161 309 F CB 0.811 39.803 39.000 -0.013 0.000 1.115 309 F HN 0.187 nan 8.300 nan 0.000 0.507 310 V N 3.346 123.516 119.914 0.427 0.000 2.448 310 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 310 V C -0.251 175.920 176.094 0.129 0.000 1.025 310 V CA -1.100 61.326 62.300 0.211 0.000 0.859 310 V CB 1.567 33.359 31.823 -0.052 0.000 0.988 310 V HN 0.629 nan 8.190 nan 0.000 0.431 311 Q N 3.534 123.200 119.800 -0.224 0.000 2.255 311 Q HA 0.004 4.344 4.340 -0.000 0.000 0.280 311 Q C 1.369 177.199 176.000 -0.282 0.000 1.068 311 Q CA 0.778 56.108 55.803 -0.789 0.000 0.911 311 Q CB 0.615 28.987 28.738 -0.610 0.000 1.157 311 Q HN 0.877 nan 8.270 nan 0.000 0.380 312 E N 2.451 122.476 120.200 -0.293 0.000 2.164 312 E HA -0.371 3.979 4.350 -0.000 0.000 0.206 312 E C 0.420 177.009 176.600 -0.019 0.000 1.032 312 E CA 1.932 58.258 56.400 -0.124 0.000 0.832 312 E CB -0.266 29.335 29.700 -0.165 0.000 0.742 312 E HN 0.767 nan 8.360 nan 0.000 0.460 313 D N 0.944 121.311 120.400 -0.056 0.000 2.190 313 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 313 D C 1.982 178.310 176.300 0.045 0.000 0.992 313 D CA 1.768 55.764 54.000 -0.006 0.000 0.854 313 D CB -0.130 40.657 40.800 -0.021 0.000 0.936 313 D HN 0.682 nan 8.370 nan 0.000 0.462 314 I N -3.696 116.913 120.570 0.066 0.000 4.154 314 I HA 0.202 4.372 4.170 -0.000 0.000 0.334 314 I C 1.626 177.849 176.117 0.177 0.000 1.371 314 I CA -0.558 60.810 61.300 0.114 0.000 1.110 314 I CB -0.070 38.001 38.000 0.118 0.000 1.085 314 I HN -0.199 nan 8.210 nan 0.000 0.398 315 Y N 2.992 123.313 120.300 0.035 0.000 2.030 315 Y HA -0.324 4.226 4.550 -0.000 0.000 0.274 315 Y C 2.679 178.648 175.900 0.115 0.000 1.153 315 Y CA 2.543 60.681 58.100 0.063 0.000 1.115 315 Y CB -0.386 38.085 38.460 0.018 0.000 0.969 315 Y HN 0.255 nan 8.280 nan 0.000 0.488 316 A N 0.213 123.134 122.820 0.168 0.000 1.873 316 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 316 A C 2.296 179.872 177.584 -0.013 0.000 1.193 316 A CA 2.240 54.304 52.037 0.044 0.000 0.629 316 A CB -1.173 17.897 19.000 0.116 0.000 0.826 316 A HN 0.703 nan 8.150 nan 0.000 0.447 317 E N -1.546 118.678 120.200 0.039 0.000 2.051 317 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 317 E C 1.865 178.464 176.600 -0.002 0.000 0.991 317 E CA 1.348 57.759 56.400 0.019 0.000 0.799 317 E CB -0.261 29.466 29.700 0.046 0.000 0.748 317 E HN 0.586 nan 8.360 nan 0.000 0.449 318 F N 0.973 120.873 119.950 -0.083 0.000 2.095 318 F HA -0.246 4.280 4.527 -0.000 0.000 0.298 318 F C 2.183 177.895 175.800 -0.147 0.000 1.104 318 F CA 1.376 59.318 58.000 -0.097 0.000 1.232 318 F CB -0.326 38.630 39.000 -0.073 0.000 0.987 318 F HN -0.120 nan 8.300 nan 0.000 0.475 319 V N 1.421 121.320 119.914 -0.025 0.000 2.255 319 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 319 V C 2.361 178.375 176.094 -0.133 0.000 1.051 319 V CA 2.424 64.644 62.300 -0.133 0.000 1.018 319 V CB -1.080 30.544 31.823 -0.331 0.000 0.641 319 V HN 0.529 nan 8.190 nan 0.000 0.445 320 E N 0.153 120.280 120.200 -0.121 0.000 2.110 320 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 320 E C 2.263 178.776 176.600 -0.144 0.000 0.988 320 E CA 1.064 57.399 56.400 -0.107 0.000 0.804 320 E CB -0.364 29.291 29.700 -0.075 0.000 0.745 320 E HN 0.479 nan 8.360 nan 0.000 0.458 321 R N 0.970 121.352 120.500 -0.198 0.000 2.075 321 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 321 R C 2.512 178.632 176.300 -0.301 0.000 1.126 321 R CA 1.269 57.216 56.100 -0.255 0.000 0.963 321 R CB -0.507 29.598 30.300 -0.325 0.000 0.858 321 R HN 0.171 nan 8.270 nan 0.000 0.435 322 S N 0.864 116.363 115.700 -0.335 0.000 2.356 322 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 322 S C 2.255 176.765 174.600 -0.149 0.000 1.032 322 S CA 1.346 59.398 58.200 -0.246 0.000 1.005 322 S CB -0.263 62.853 63.200 -0.141 0.000 0.867 322 S HN 0.051 nan 8.310 nan 0.000 0.449 323 V N 2.263 122.107 119.914 -0.117 0.000 2.287 323 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 323 V C 2.668 178.686 176.094 -0.127 0.000 1.053 323 V CA 1.742 63.988 62.300 -0.091 0.000 1.027 323 V CB -1.363 30.415 31.823 -0.075 0.000 0.646 323 V HN 0.539 nan 8.190 nan 0.000 0.447 324 A N 0.543 123.274 122.820 -0.149 0.000 1.883 324 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 324 A C 2.327 179.784 177.584 -0.212 0.000 1.186 324 A CA 2.305 54.249 52.037 -0.155 0.000 0.624 324 A CB -0.582 18.330 19.000 -0.146 0.000 0.822 324 A HN 0.463 nan 8.150 nan 0.000 0.444 325 R N 0.273 120.596 120.500 -0.294 0.000 2.105 325 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 325 R C 2.043 178.018 176.300 -0.542 0.000 1.135 325 R CA 2.002 57.820 56.100 -0.470 0.000 0.967 325 R CB -0.921 28.997 30.300 -0.636 0.000 0.861 325 R HN 0.400 nan 8.270 nan 0.000 0.442 326 A N 0.575 123.167 122.820 -0.379 0.000 1.968 326 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 326 A C 1.820 179.293 177.584 -0.185 0.000 1.169 326 A CA 1.274 53.147 52.037 -0.273 0.000 0.638 326 A CB -0.311 18.608 19.000 -0.135 0.000 0.812 326 A HN 0.299 nan 8.150 nan 0.000 0.446 327 K N 0.414 120.720 120.400 -0.157 0.000 2.288 327 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 327 K C 1.881 178.415 176.600 -0.110 0.000 1.048 327 K CA 1.370 57.590 56.287 -0.110 0.000 0.956 327 K CB -0.067 32.376 32.500 -0.096 0.000 0.746 327 K HN 0.655 nan 8.250 nan 0.000 0.461 328 S N 0.327 115.940 115.700 -0.144 0.000 2.517 328 S HA 0.032 4.502 4.470 -0.000 0.000 0.214 328 S C 0.914 175.449 174.600 -0.107 0.000 0.991 328 S CA -0.362 57.765 58.200 -0.121 0.000 0.906 328 S CB -0.003 63.116 63.200 -0.135 0.000 0.789 328 S HN 0.128 nan 8.310 nan 0.000 0.513 329 R N 2.325 122.751 120.500 -0.123 0.000 2.446 329 R HA 0.162 4.502 4.340 -0.000 0.000 0.325 329 R C -0.950 175.330 176.300 -0.035 0.000 0.997 329 R CA -0.046 56.016 56.100 -0.064 0.000 1.010 329 R CB 0.045 30.309 30.300 -0.059 0.000 0.946 329 R HN 0.157 nan 8.270 nan 0.000 0.422 330 V N 6.445 126.348 119.914 -0.019 0.000 2.446 330 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 330 V C 0.235 176.329 176.094 0.000 0.000 1.030 330 V CA -0.107 62.182 62.300 -0.018 0.000 1.033 330 V CB 1.093 32.907 31.823 -0.015 0.000 0.993 330 V HN 0.448 nan 8.190 nan 0.000 0.477 331 V N 5.066 124.970 119.914 -0.017 0.000 2.435 331 V HA 0.994 5.114 4.120 -0.000 0.000 0.290 331 V C 0.646 176.659 176.094 -0.135 0.000 1.030 331 V CA 0.534 62.835 62.300 0.001 0.000 0.881 331 V CB 1.050 32.899 31.823 0.044 0.000 0.983 331 V HN 1.127 nan 8.190 nan 0.000 0.445 332 G N 3.429 112.154 108.800 -0.125 0.000 2.335 332 G HA2 0.143 4.102 3.960 -0.000 0.000 0.291 332 G HA3 0.143 4.102 3.960 -0.000 0.000 0.291 332 G C -0.976 173.902 174.900 -0.037 0.000 1.261 332 G CA -0.863 44.055 45.100 -0.303 0.000 0.871 332 G HN 0.593 nan 8.290 nan 0.000 0.491 333 N N 1.418 120.100 118.700 -0.030 0.000 2.386 333 N HA 0.175 4.915 4.740 -0.000 0.000 0.273 333 N C -1.104 174.466 175.510 0.100 0.000 1.331 333 N CA -1.199 51.912 53.050 0.101 0.000 0.891 333 N CB 1.345 39.881 38.487 0.082 0.000 1.139 333 N HN 0.033 nan 8.380 nan 0.000 0.487 334 P HA -0.127 nan 4.420 nan 0.000 0.218 334 P C 0.561 177.814 177.300 -0.079 0.000 1.146 334 P CA 1.262 64.324 63.100 -0.064 0.000 0.820 334 P CB -0.007 31.556 31.700 -0.230 0.000 0.778 335 F N -1.456 118.529 119.950 0.059 0.000 2.811 335 F HA 0.061 4.588 4.527 -0.000 0.000 0.301 335 F C 1.134 176.950 175.800 0.027 0.000 1.151 335 F CA 0.108 58.123 58.000 0.026 0.000 1.412 335 F CB -0.467 38.500 39.000 -0.054 0.000 1.113 335 F HN -0.111 nan 8.300 nan 0.000 0.579 336 D N -0.069 120.439 120.400 0.181 0.000 2.277 336 D HA 0.020 4.660 4.640 -0.000 0.000 0.249 336 D C 1.275 177.636 176.300 0.101 0.000 1.134 336 D CA 0.264 54.330 54.000 0.110 0.000 0.863 336 D CB 1.503 42.340 40.800 0.062 0.000 1.143 336 D HN 0.156 nan 8.370 nan 0.000 0.458 337 S N 4.031 119.786 115.700 0.091 0.000 2.420 337 S HA -0.214 4.256 4.470 -0.000 0.000 0.237 337 S C 1.441 176.075 174.600 0.058 0.000 1.023 337 S CA 0.872 59.121 58.200 0.082 0.000 0.991 337 S CB -0.098 63.141 63.200 0.065 0.000 0.792 337 S HN 0.568 nan 8.310 nan 0.000 0.488 338 R N 0.827 121.352 120.500 0.042 0.000 2.297 338 R HA 0.183 4.523 4.340 -0.000 0.000 0.197 338 R C 0.029 176.344 176.300 0.026 0.000 0.943 338 R CA 0.329 56.444 56.100 0.026 0.000 1.038 338 R CB -0.213 30.093 30.300 0.010 0.000 0.957 338 R HN 0.216 nan 8.270 nan 0.000 0.484 339 T N 1.637 116.214 114.554 0.037 0.000 2.779 339 T HA 0.061 4.411 4.350 -0.000 0.000 0.296 339 T C 0.806 175.535 174.700 0.049 0.000 0.938 339 T CA 0.169 62.291 62.100 0.037 0.000 1.119 339 T CB 1.273 70.168 68.868 0.046 0.000 0.891 339 T HN 0.232 nan 8.240 nan 0.000 0.526 340 E N 2.203 122.433 120.200 0.049 0.000 2.166 340 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 340 E C 0.833 177.473 176.600 0.067 0.000 0.967 340 E CA 0.279 56.719 56.400 0.066 0.000 0.840 340 E CB 0.526 30.268 29.700 0.069 0.000 0.795 340 E HN 0.531 nan 8.360 nan 0.000 0.470 341 Q N 0.305 120.149 119.800 0.073 0.000 2.330 341 Q HA 0.427 4.767 4.340 -0.000 0.000 0.269 341 Q C -0.535 175.559 176.000 0.157 0.000 1.022 341 Q CA -0.623 55.235 55.803 0.091 0.000 0.796 341 Q CB 1.817 30.625 28.738 0.116 0.000 1.271 341 Q HN 0.132 nan 8.270 nan 0.000 0.450 342 G N 3.070 111.940 108.800 0.117 0.000 2.641 342 G HA2 0.592 4.552 3.960 -0.000 0.000 0.239 342 G HA3 0.592 4.552 3.960 -0.000 0.000 0.239 342 G C -2.546 172.394 174.900 0.068 0.000 1.402 342 G CA -0.933 44.274 45.100 0.178 0.000 1.046 342 G HN 0.548 nan 8.290 nan 0.000 0.565 343 P HA 0.250 nan 4.420 nan 0.000 0.281 343 P C -0.980 176.180 177.300 -0.233 0.000 1.281 343 P CA -0.463 62.227 63.100 -0.683 0.000 0.811 343 P CB 1.155 32.162 31.700 -1.154 0.000 1.154 344 Q N -0.088 119.652 119.800 -0.100 0.000 2.306 344 Q HA 0.084 4.424 4.340 -0.000 0.000 0.241 344 Q C 1.390 177.332 176.000 -0.097 0.000 0.948 344 Q CA -0.440 55.351 55.803 -0.021 0.000 0.886 344 Q CB 0.725 29.521 28.738 0.097 0.000 1.227 344 Q HN 0.185 nan 8.270 nan 0.000 0.457 345 V N 1.262 121.069 119.914 -0.179 0.000 2.370 345 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 345 V C 0.246 176.116 176.094 -0.373 0.000 1.068 345 V CA 2.819 64.928 62.300 -0.318 0.000 1.061 345 V CB -0.169 31.242 31.823 -0.686 0.000 0.656 345 V HN 1.010 nan 8.190 nan 0.000 0.455 346 D N -4.174 115.899 120.400 -0.545 0.000 2.639 346 D HA 0.155 4.795 4.640 -0.000 0.000 0.271 346 D C 0.474 176.114 176.300 -1.100 0.000 1.254 346 D CA -0.132 53.364 54.000 -0.839 0.000 0.810 346 D CB 0.649 41.109 40.800 -0.567 0.000 1.351 346 D HN -0.023 nan 8.370 nan 0.000 0.427 347 E N -0.484 118.885 120.200 -1.384 0.000 2.085 347 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 347 E C 1.116 177.584 176.600 -0.220 0.000 0.994 347 E CA 2.045 58.006 56.400 -0.732 0.000 0.801 347 E CB -0.074 29.408 29.700 -0.363 0.000 0.743 347 E HN 0.548 nan 8.360 nan 0.000 0.453 348 T N 0.456 114.863 114.554 -0.245 0.000 2.684 348 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 348 T C 1.828 176.478 174.700 -0.084 0.000 1.036 348 T CA 1.575 63.595 62.100 -0.135 0.000 1.148 348 T CB -0.252 68.526 68.868 -0.150 0.000 0.863 348 T HN 0.117 nan 8.240 nan 0.000 0.436 349 Q N -0.014 119.709 119.800 -0.129 0.000 2.123 349 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 349 Q C 1.813 177.849 176.000 0.059 0.000 0.966 349 Q CA 1.001 56.792 55.803 -0.019 0.000 0.845 349 Q CB -0.615 28.071 28.738 -0.086 0.000 0.907 349 Q HN 0.538 nan 8.270 nan 0.000 0.439 350 F N 0.951 120.808 119.950 -0.154 0.000 2.091 350 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 350 F C 1.617 177.409 175.800 -0.013 0.000 1.103 350 F CA 1.800 59.757 58.000 -0.071 0.000 1.228 350 F CB -0.067 38.864 39.000 -0.116 0.000 0.984 350 F HN 0.005 nan 8.300 nan 0.000 0.477 351 K N 0.038 120.421 120.400 -0.028 0.000 2.097 351 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 351 K C 2.124 178.666 176.600 -0.096 0.000 1.050 351 K CA 1.393 57.612 56.287 -0.112 0.000 0.938 351 K CB -0.185 32.299 32.500 -0.027 0.000 0.718 351 K HN 0.238 nan 8.250 nan 0.000 0.442 352 K N 0.683 121.064 120.400 -0.032 0.000 2.009 352 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 352 K C 2.103 178.750 176.600 0.078 0.000 1.049 352 K CA 1.508 57.794 56.287 -0.001 0.000 0.929 352 K CB -0.223 32.332 32.500 0.092 0.000 0.714 352 K HN -0.068 nan 8.250 nan 0.000 0.440 353 V N 2.022 122.014 119.914 0.130 0.000 2.287 353 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 353 V C 2.272 178.423 176.094 0.095 0.000 1.053 353 V CA 1.658 64.067 62.300 0.181 0.000 1.027 353 V CB -0.482 31.411 31.823 0.116 0.000 0.646 353 V HN 0.300 nan 8.190 nan 0.000 0.447 354 L N 0.436 121.619 121.223 -0.066 0.000 2.083 354 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 354 L C 2.633 179.477 176.870 -0.042 0.000 1.083 354 L CA 1.688 56.468 54.840 -0.100 0.000 0.752 354 L CB -1.126 40.775 42.059 -0.263 0.000 0.899 354 L HN 0.495 nan 8.230 nan 0.000 0.433 355 G N -1.229 107.522 108.800 -0.082 0.000 2.432 355 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 355 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 355 G C 1.289 176.114 174.900 -0.125 0.000 1.135 355 G CA 0.446 45.465 45.100 -0.135 0.000 0.767 355 G HN 0.253 nan 8.290 nan 0.000 0.550 356 Y N 0.464 120.760 120.300 -0.007 0.000 2.263 356 Y HA 0.134 4.684 4.550 -0.000 0.000 0.292 356 Y C 2.697 178.594 175.900 -0.005 0.000 1.130 356 Y CA 0.353 58.446 58.100 -0.012 0.000 1.179 356 Y CB -0.119 38.344 38.460 0.004 0.000 0.998 356 Y HN 0.128 nan 8.280 nan 0.000 0.532 357 I N -0.184 120.524 120.570 0.230 0.000 2.252 357 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 357 I C 2.510 178.768 176.117 0.234 0.000 1.102 357 I CA 1.411 62.905 61.300 0.322 0.000 1.385 357 I CB -0.319 37.843 38.000 0.269 0.000 1.064 357 I HN 0.115 nan 8.210 nan 0.000 0.414 358 K N 0.610 121.076 120.400 0.110 0.000 2.026 358 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 358 K C 2.379 179.001 176.600 0.037 0.000 1.048 358 K CA 1.852 58.177 56.287 0.063 0.000 0.929 358 K CB -0.123 32.382 32.500 0.009 0.000 0.713 358 K HN 0.123 nan 8.250 nan 0.000 0.439 359 S N -0.219 115.485 115.700 0.006 0.000 2.353 359 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 359 S C 2.019 176.582 174.600 -0.061 0.000 1.035 359 S CA 1.812 60.000 58.200 -0.020 0.000 1.025 359 S CB -0.797 62.401 63.200 -0.002 0.000 0.902 359 S HN 0.589 nan 8.310 nan 0.000 0.440 360 G N 1.327 110.026 108.800 -0.169 0.000 2.476 360 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 360 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 360 G C 1.527 176.331 174.900 -0.160 0.000 1.164 360 G CA 1.029 45.855 45.100 -0.457 0.000 0.768 360 G HN 0.585 nan 8.290 nan 0.000 0.560 361 K N 0.357 120.811 120.400 0.089 0.000 2.032 361 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 361 K C 2.459 179.105 176.600 0.078 0.000 1.048 361 K CA 1.490 57.886 56.287 0.180 0.000 0.927 361 K CB -0.181 32.429 32.500 0.183 0.000 0.712 361 K HN 0.414 nan 8.250 nan 0.000 0.441 362 E N 0.594 120.816 120.200 0.038 0.000 2.152 362 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 362 E C 1.735 178.339 176.600 0.006 0.000 0.983 362 E CA 0.592 57.004 56.400 0.019 0.000 0.818 362 E CB 0.138 29.843 29.700 0.008 0.000 0.758 362 E HN 0.261 nan 8.360 nan 0.000 0.467 363 E N -0.166 120.025 120.200 -0.015 0.000 2.338 363 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 363 E C 1.058 177.656 176.600 -0.004 0.000 1.007 363 E CA 0.859 57.246 56.400 -0.020 0.000 0.849 363 E CB 0.284 29.953 29.700 -0.051 0.000 0.774 363 E HN 0.370 nan 8.360 nan 0.000 0.506 364 G N 1.079 109.887 108.800 0.014 0.000 2.226 364 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.176 364 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.176 364 G C -0.134 174.800 174.900 0.057 0.000 1.042 364 G CA -0.186 44.936 45.100 0.037 0.000 0.732 364 G HN 0.114 nan 8.290 nan 0.000 0.494 365 L N -0.225 121.043 121.223 0.076 0.000 2.360 365 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 365 L C 0.998 178.029 176.870 0.268 0.000 1.057 365 L CA -0.919 54.009 54.840 0.146 0.000 0.803 365 L CB 1.462 43.547 42.059 0.043 0.000 1.207 365 L HN 0.102 nan 8.230 nan 0.000 0.445 366 K N 2.921 123.473 120.400 0.253 0.000 2.220 366 K HA 0.175 4.495 4.320 -0.000 0.000 0.283 366 K C -0.656 176.047 176.600 0.171 0.000 1.098 366 K CA -0.651 55.750 56.287 0.190 0.000 0.928 366 K CB 0.292 32.875 32.500 0.138 0.000 1.214 366 K HN 0.306 nan 8.250 nan 0.000 0.442 367 L N 6.186 127.466 121.223 0.095 0.000 2.456 367 L HA 0.054 4.394 4.340 -0.000 0.000 0.277 367 L C 0.324 177.113 176.870 -0.135 0.000 1.124 367 L CA 0.585 55.307 54.840 -0.197 0.000 0.880 367 L CB 0.372 42.339 42.059 -0.153 0.000 1.192 367 L HN 0.718 nan 8.230 nan 0.000 0.463 368 L N 3.753 124.876 121.223 -0.168 0.000 2.408 368 L HA 0.215 4.555 4.340 -0.000 0.000 0.215 368 L C 0.257 177.066 176.870 -0.101 0.000 1.081 368 L CA 0.006 54.791 54.840 -0.092 0.000 0.840 368 L CB 0.012 42.037 42.059 -0.056 0.000 1.002 368 L HN 0.521 nan 8.230 nan 0.000 0.468 369 C N 0.797 120.009 119.300 -0.146 0.000 2.498 369 C HA 0.613 5.073 4.460 -0.000 0.000 0.316 369 C C 1.000 175.916 174.990 -0.124 0.000 1.209 369 C CA -1.490 57.467 59.018 -0.102 0.000 1.518 369 C CB 0.901 28.609 27.740 -0.054 0.000 2.147 369 C HN 0.469 nan 8.230 nan 0.000 0.483 370 G N 1.973 110.730 108.800 -0.073 0.000 2.093 370 G HA2 0.367 4.327 3.960 -0.000 0.000 0.250 370 G HA3 0.367 4.327 3.960 -0.000 0.000 0.250 370 G C 0.620 175.490 174.900 -0.051 0.000 1.056 370 G CA 0.286 45.354 45.100 -0.054 0.000 0.916 370 G HN 1.250 nan 8.290 nan 0.000 0.421 371 G N 1.763 110.527 108.800 -0.060 0.000 3.628 371 G HA2 0.665 4.625 3.960 -0.000 0.000 0.328 371 G HA3 0.665 4.625 3.960 -0.000 0.000 0.328 371 G C 0.284 175.194 174.900 0.016 0.000 1.200 371 G CA 0.244 45.328 45.100 -0.026 0.000 1.364 371 G HN 1.028 nan 8.290 nan 0.000 0.503 372 G N -0.315 108.500 108.800 0.026 0.000 2.663 372 G HA2 0.747 4.707 3.960 -0.000 0.000 0.299 372 G HA3 0.747 4.707 3.960 -0.000 0.000 0.299 372 G C -0.441 174.497 174.900 0.064 0.000 1.372 372 G CA -0.073 45.043 45.100 0.027 0.000 0.781 372 G HN 0.844 nan 8.290 nan 0.000 0.491 373 A N -0.726 122.148 122.820 0.091 0.000 2.483 373 A HA 0.563 4.883 4.320 -0.000 0.000 0.238 373 A C 1.364 179.067 177.584 0.199 0.000 1.070 373 A CA 0.942 53.119 52.037 0.233 0.000 0.770 373 A CB 0.609 19.820 19.000 0.352 0.000 1.008 373 A HN 1.990 nan 8.150 nan 0.000 0.497 374 A N 1.142 124.111 122.820 0.248 0.000 2.267 374 A HA 0.609 4.929 4.320 -0.000 0.000 0.213 374 A C 0.900 178.538 177.584 0.089 0.000 1.192 374 A CA 1.162 53.286 52.037 0.147 0.000 0.851 374 A CB -0.325 18.763 19.000 0.146 0.000 0.881 374 A HN 2.254 nan 8.150 nan 0.000 0.494 375 A N -0.356 122.560 122.820 0.160 0.000 2.564 375 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 375 A C -0.937 176.719 177.584 0.121 0.000 1.102 375 A CA 0.171 52.261 52.037 0.088 0.000 0.660 375 A CB 0.232 19.242 19.000 0.017 0.000 1.283 375 A HN 0.205 nan 8.150 nan 0.000 0.430 376 D N -1.369 119.067 120.400 0.060 0.000 2.462 376 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 376 D C 0.828 177.123 176.300 -0.008 0.000 1.173 376 D CA 0.277 54.303 54.000 0.044 0.000 0.831 376 D CB 0.082 40.906 40.800 0.039 0.000 1.001 376 D HN 0.610 nan 8.370 nan 0.000 0.499 377 R N -0.346 120.145 120.500 -0.015 0.000 2.013 377 R HA 0.415 4.755 4.340 -0.000 0.000 0.198 377 R C 1.364 177.531 176.300 -0.222 0.000 1.407 377 R CA 0.054 56.111 56.100 -0.073 0.000 1.140 377 R CB -0.732 29.554 30.300 -0.023 0.000 1.011 377 R HN 0.001 nan 8.270 nan 0.000 0.472 378 G N -0.026 108.692 108.800 -0.136 0.000 2.510 378 G HA2 0.264 4.224 3.960 -0.000 0.000 0.280 378 G HA3 0.264 4.224 3.960 -0.000 0.000 0.280 378 G C -0.960 173.467 174.900 -0.788 0.000 1.386 378 G CA -0.855 43.900 45.100 -0.574 0.000 1.047 378 G HN 0.323 nan 8.290 nan 0.000 0.527 379 Y N 0.023 119.897 120.300 -0.709 0.000 2.880 379 Y HA 0.394 4.944 4.550 -0.000 0.000 0.386 379 Y C -0.325 175.315 175.900 -0.433 0.000 1.172 379 Y CA -1.235 56.338 58.100 -0.878 0.000 1.770 379 Y CB -0.765 37.312 38.460 -0.639 0.000 1.809 379 Y HN 0.090 nan 8.280 nan 0.000 0.472 380 F N 1.283 121.263 119.950 0.049 0.000 2.410 380 F HA 0.502 5.029 4.527 -0.000 0.000 0.348 380 F C 0.325 176.337 175.800 0.353 0.000 1.106 380 F CA -0.793 57.313 58.000 0.176 0.000 1.163 380 F CB 0.740 39.781 39.000 0.067 0.000 1.129 380 F HN -0.024 nan 8.300 nan 0.000 0.516 381 I N 2.287 123.118 120.570 0.434 0.000 2.569 381 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 381 I C -0.619 175.632 176.117 0.223 0.000 1.028 381 I CA -1.052 60.426 61.300 0.297 0.000 1.082 381 I CB 2.079 40.201 38.000 0.204 0.000 1.264 381 I HN 0.493 nan 8.210 nan 0.000 0.429 382 Q N 6.022 125.917 119.800 0.159 0.000 2.314 382 Q HA 0.216 4.556 4.340 -0.000 0.000 0.258 382 Q C -2.216 173.869 176.000 0.142 0.000 0.954 382 Q CA -1.645 54.231 55.803 0.122 0.000 0.890 382 Q CB 0.460 29.242 28.738 0.073 0.000 1.210 382 Q HN 0.253 nan 8.270 nan 0.000 0.410 383 P HA -0.057 nan 4.420 nan 0.000 0.263 383 P C -0.826 176.624 177.300 0.251 0.000 1.247 383 P CA 0.267 63.564 63.100 0.327 0.000 0.876 383 P CB 0.223 32.007 31.700 0.139 0.000 0.928 384 T N 2.822 117.506 114.554 0.217 0.000 2.909 384 T HA 0.394 4.744 4.350 -0.000 0.000 0.286 384 T C 0.213 174.950 174.700 0.062 0.000 1.002 384 T CA -0.356 61.762 62.100 0.030 0.000 1.074 384 T CB 1.064 69.894 68.868 -0.063 0.000 0.984 384 T HN 0.074 nan 8.240 nan 0.000 0.495 385 V N 3.300 123.154 119.914 -0.099 0.000 2.577 385 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 385 V C -1.199 174.783 176.094 -0.185 0.000 1.042 385 V CA -0.887 61.405 62.300 -0.013 0.000 0.872 385 V CB 1.396 33.257 31.823 0.064 0.000 0.998 385 V HN 0.791 nan 8.190 nan 0.000 0.423 386 F N 2.672 122.650 119.950 0.046 0.000 2.426 386 F HA 0.771 5.298 4.527 -0.000 0.000 0.348 386 F C 0.895 176.720 175.800 0.042 0.000 1.124 386 F CA -0.283 57.740 58.000 0.038 0.000 1.008 386 F CB 2.005 41.020 39.000 0.024 0.000 1.139 386 F HN 0.584 nan 8.300 nan 0.000 0.452 387 G N 0.824 109.755 108.800 0.219 0.000 2.491 387 G HA2 0.454 4.414 3.960 -0.000 0.000 0.327 387 G HA3 0.454 4.414 3.960 -0.000 0.000 0.327 387 G C -0.918 174.114 174.900 0.220 0.000 1.189 387 G CA -0.781 44.430 45.100 0.184 0.000 0.956 387 G HN 0.662 nan 8.290 nan 0.000 0.491 388 D N -1.385 119.183 120.400 0.279 0.000 2.705 388 D HA -0.152 4.488 4.640 -0.000 0.000 0.240 388 D C 0.162 176.535 176.300 0.121 0.000 1.137 388 D CA 0.660 54.783 54.000 0.206 0.000 0.677 388 D CB -1.541 39.358 40.800 0.166 0.000 1.049 388 D HN 0.347 nan 8.370 nan 0.000 0.427 389 L N -0.276 121.004 121.223 0.096 0.000 2.421 389 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 389 L C 0.860 177.737 176.870 0.011 0.000 1.122 389 L CA -0.566 54.292 54.840 0.031 0.000 0.804 389 L CB 0.674 42.725 42.059 -0.013 0.000 1.150 389 L HN -0.074 nan 8.230 nan 0.000 0.457 390 Q N 0.485 120.286 119.800 0.002 0.000 2.353 390 Q HA 0.211 4.551 4.340 -0.000 0.000 0.268 390 Q C -0.147 175.863 176.000 0.017 0.000 1.045 390 Q CA -0.675 55.138 55.803 0.018 0.000 0.811 390 Q CB 1.874 30.624 28.738 0.020 0.000 1.305 390 Q HN 0.510 nan 8.270 nan 0.000 0.447 391 D N 1.667 122.097 120.400 0.050 0.000 2.239 391 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 391 D C 1.394 177.722 176.300 0.046 0.000 0.993 391 D CA 1.726 55.767 54.000 0.069 0.000 0.874 391 D CB 0.037 40.906 40.800 0.114 0.000 0.922 391 D HN 0.826 nan 8.370 nan 0.000 0.464 392 G N -0.659 108.161 108.800 0.033 0.000 2.985 392 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 392 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 392 G C 0.602 175.510 174.900 0.013 0.000 1.165 392 G CA -0.291 44.824 45.100 0.024 0.000 0.776 392 G HN 0.157 nan 8.290 nan 0.000 0.541 393 M N 1.573 121.173 119.600 0.001 0.000 2.217 393 M HA 0.152 4.632 4.480 -0.000 0.000 0.354 393 M C 2.204 178.498 176.300 -0.010 0.000 1.225 393 M CA -0.056 55.234 55.300 -0.017 0.000 1.137 393 M CB 1.348 33.919 32.600 -0.048 0.000 1.576 393 M HN 0.216 nan 8.290 nan 0.000 0.461 394 T N 0.322 114.880 114.554 0.005 0.000 2.635 394 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 394 T C 1.416 176.136 174.700 0.032 0.000 1.040 394 T CA 2.104 64.235 62.100 0.052 0.000 1.156 394 T CB -0.852 68.077 68.868 0.103 0.000 0.863 394 T HN 0.806 nan 8.240 nan 0.000 0.430 395 I N 0.082 120.635 120.570 -0.028 0.000 2.657 395 I HA 0.161 4.331 4.170 -0.000 0.000 0.261 395 I C 2.374 178.419 176.117 -0.119 0.000 1.212 395 I CA 1.308 62.534 61.300 -0.124 0.000 1.453 395 I CB -0.598 37.257 38.000 -0.243 0.000 1.092 395 I HN 0.330 nan 8.210 nan 0.000 0.452 396 A N 0.593 123.371 122.820 -0.070 0.000 2.348 396 A HA 0.231 4.551 4.320 -0.000 0.000 0.224 396 A C 2.017 179.610 177.584 0.016 0.000 1.227 396 A CA -0.008 52.002 52.037 -0.044 0.000 0.885 396 A CB -0.044 18.929 19.000 -0.045 0.000 0.933 396 A HN 0.464 nan 8.150 nan 0.000 0.506 397 K N -0.307 120.110 120.400 0.029 0.000 2.380 397 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 397 K C -0.120 176.555 176.600 0.126 0.000 1.201 397 K CA 0.260 56.593 56.287 0.077 0.000 0.916 397 K CB 0.498 33.035 32.500 0.061 0.000 1.187 397 K HN 0.377 nan 8.250 nan 0.000 0.498 398 E N 2.093 122.341 120.200 0.080 0.000 2.216 398 E HA 0.068 4.418 4.350 -0.000 0.000 0.279 398 E C -0.975 175.578 176.600 -0.079 0.000 0.997 398 E CA -0.339 56.118 56.400 0.095 0.000 0.817 398 E CB 1.591 31.398 29.700 0.179 0.000 1.096 398 E HN 0.086 nan 8.360 nan 0.000 0.393 399 E N 3.378 123.580 120.200 0.004 0.000 2.406 399 E HA -0.052 4.298 4.350 -0.000 0.000 0.258 399 E C 0.203 176.661 176.600 -0.237 0.000 1.043 399 E CA 0.060 56.403 56.400 -0.096 0.000 0.929 399 E CB 0.365 30.019 29.700 -0.076 0.000 0.969 399 E HN 0.548 nan 8.360 nan 0.000 0.462 400 I N 4.548 124.925 120.570 -0.321 0.000 2.584 400 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 400 I C 0.556 176.719 176.117 0.076 0.000 1.145 400 I CA 0.007 61.059 61.300 -0.414 0.000 1.462 400 I CB 0.038 37.795 38.000 -0.405 0.000 1.102 400 I HN 0.700 nan 8.210 nan 0.000 0.433 401 F N 1.658 121.549 119.950 -0.099 0.000 3.093 401 F HA -0.206 4.321 4.527 -0.000 0.000 0.287 401 F C 0.508 176.319 175.800 0.018 0.000 0.882 401 F CA 0.642 58.632 58.000 -0.016 0.000 1.063 401 F CB -1.342 37.694 39.000 0.061 0.000 1.097 401 F HN 0.150 nan 8.300 nan 0.000 0.604 402 G N -0.714 108.088 108.800 0.003 0.000 2.727 402 G HA2 0.631 4.591 3.960 -0.000 0.000 0.289 402 G HA3 0.631 4.591 3.960 -0.000 0.000 0.289 402 G C -2.934 171.900 174.900 -0.111 0.000 1.418 402 G CA -0.697 44.394 45.100 -0.015 0.000 0.818 402 G HN -0.142 nan 8.290 nan 0.000 0.486 403 P HA 0.235 nan 4.420 nan 0.000 0.225 403 P C -0.582 176.623 177.300 -0.159 0.000 1.768 403 P CA -0.018 62.997 63.100 -0.142 0.000 0.943 403 P CB 0.184 31.974 31.700 0.150 0.000 1.936 404 V N 3.022 122.807 119.914 -0.214 0.000 2.349 404 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 404 V C 0.422 176.430 176.094 -0.143 0.000 1.014 404 V CA -0.600 61.668 62.300 -0.054 0.000 0.826 404 V CB 1.882 33.771 31.823 0.111 0.000 1.009 404 V HN 0.310 nan 8.190 nan 0.000 0.431 405 M N 3.820 123.348 119.600 -0.121 0.000 2.314 405 M HA 0.546 5.026 4.480 -0.000 0.000 0.342 405 M C -0.778 175.575 176.300 0.089 0.000 1.171 405 M CA -0.377 54.867 55.300 -0.093 0.000 1.098 405 M CB 1.523 34.114 32.600 -0.015 0.000 1.559 405 M HN 0.625 nan 8.290 nan 0.000 0.459 406 Q N 4.132 123.948 119.800 0.027 0.000 2.325 406 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 406 Q C -1.403 174.599 176.000 0.004 0.000 1.020 406 Q CA -0.032 55.795 55.803 0.041 0.000 0.785 406 Q CB 2.149 30.860 28.738 -0.045 0.000 1.259 406 Q HN 0.651 nan 8.270 nan 0.000 0.452 407 I N 4.126 124.728 120.570 0.054 0.000 2.382 407 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 407 I C -0.782 175.389 176.117 0.090 0.000 1.007 407 I CA -0.600 60.732 61.300 0.054 0.000 1.142 407 I CB 0.893 38.952 38.000 0.099 0.000 1.289 407 I HN 0.349 nan 8.210 nan 0.000 0.453 408 L N 6.111 127.311 121.223 -0.038 0.000 2.352 408 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 408 L C -0.055 176.934 176.870 0.198 0.000 1.034 408 L CA -0.657 54.160 54.840 -0.037 0.000 0.806 408 L CB 1.515 43.273 42.059 -0.501 0.000 1.244 408 L HN 0.499 nan 8.230 nan 0.000 0.447 409 K N 1.614 122.098 120.400 0.139 0.000 2.259 409 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 409 K C -1.479 175.260 176.600 0.232 0.000 0.936 409 K CA -0.490 55.825 56.287 0.047 0.000 0.810 409 K CB 1.618 33.792 32.500 -0.543 0.000 1.143 409 K HN 0.466 nan 8.250 nan 0.000 0.427 410 F N 1.330 121.329 119.950 0.083 0.000 2.643 410 F HA 0.485 5.012 4.527 -0.000 0.000 0.314 410 F C 0.045 175.866 175.800 0.036 0.000 1.096 410 F CA -0.879 57.172 58.000 0.085 0.000 0.953 410 F CB 1.739 40.820 39.000 0.134 0.000 1.345 410 F HN 0.605 nan 8.300 nan 0.000 0.468 411 K N 0.668 121.096 120.400 0.047 0.000 2.309 411 K HA 0.309 4.629 4.320 -0.000 0.000 0.210 411 K C 0.119 176.742 176.600 0.039 0.000 1.114 411 K CA 0.770 56.998 56.287 -0.097 0.000 0.912 411 K CB 0.243 32.731 32.500 -0.020 0.000 1.198 411 K HN 0.821 nan 8.250 nan 0.000 0.471 412 S N -0.378 115.461 115.700 0.233 0.000 2.718 412 S HA 0.213 4.683 4.470 -0.000 0.000 0.300 412 S C 0.944 175.727 174.600 0.303 0.000 1.117 412 S CA -0.769 57.560 58.200 0.216 0.000 1.002 412 S CB 1.519 64.779 63.200 0.100 0.000 1.092 412 S HN 0.274 nan 8.310 nan 0.000 0.542 413 M N 0.776 120.481 119.600 0.176 0.000 2.123 413 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 413 M C 2.174 178.498 176.300 0.040 0.000 1.069 413 M CA 1.676 57.033 55.300 0.094 0.000 1.133 413 M CB -0.509 32.112 32.600 0.035 0.000 1.356 413 M HN 0.918 nan 8.290 nan 0.000 0.415 414 E N 0.556 120.779 120.200 0.038 0.000 2.097 414 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 414 E C 1.780 178.387 176.600 0.012 0.000 1.000 414 E CA 2.043 58.465 56.400 0.037 0.000 0.804 414 E CB -0.353 29.361 29.700 0.024 0.000 0.740 414 E HN 0.771 nan 8.360 nan 0.000 0.454 415 E N 0.026 120.241 120.200 0.024 0.000 2.028 415 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 415 E C 2.244 178.788 176.600 -0.093 0.000 0.988 415 E CA 1.357 57.764 56.400 0.012 0.000 0.799 415 E CB -0.171 29.584 29.700 0.092 0.000 0.755 415 E HN 0.161 nan 8.360 nan 0.000 0.447 416 V N 0.508 120.306 119.914 -0.193 0.000 2.490 416 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 416 V C 2.264 178.078 176.094 -0.467 0.000 1.061 416 V CA 1.423 63.391 62.300 -0.554 0.000 1.064 416 V CB 0.042 31.183 31.823 -1.137 0.000 0.670 416 V HN 0.240 nan 8.190 nan 0.000 0.461 417 V N 0.630 120.395 119.914 -0.247 0.000 2.270 417 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 417 V C 2.703 178.700 176.094 -0.162 0.000 1.043 417 V CA 2.184 64.380 62.300 -0.174 0.000 1.014 417 V CB -1.458 30.336 31.823 -0.047 0.000 0.645 417 V HN 0.612 nan 8.190 nan 0.000 0.447 418 G N -0.355 108.377 108.800 -0.115 0.000 2.418 418 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 418 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 418 G C 1.755 176.595 174.900 -0.100 0.000 1.158 418 G CA 0.787 45.838 45.100 -0.081 0.000 0.771 418 G HN 0.431 nan 8.290 nan 0.000 0.545 419 R N 0.479 120.885 120.500 -0.156 0.000 2.070 419 R HA 0.053 4.393 4.340 -0.000 0.000 0.233 419 R C 3.076 179.268 176.300 -0.181 0.000 1.137 419 R CA 1.215 57.231 56.100 -0.140 0.000 0.945 419 R CB -0.481 29.717 30.300 -0.170 0.000 0.845 419 R HN 0.330 nan 8.270 nan 0.000 0.430 420 A N 1.563 124.129 122.820 -0.424 0.000 1.908 420 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 420 A C 1.734 179.259 177.584 -0.099 0.000 1.181 420 A CA 1.608 53.464 52.037 -0.302 0.000 0.627 420 A CB -0.449 18.304 19.000 -0.411 0.000 0.818 420 A HN 0.251 nan 8.150 nan 0.000 0.445 421 N N 0.114 118.747 118.700 -0.111 0.000 2.457 421 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 421 N C 0.486 175.984 175.510 -0.020 0.000 1.050 421 N CA 0.289 53.301 53.050 -0.062 0.000 0.906 421 N CB -0.572 37.871 38.487 -0.074 0.000 0.968 421 N HN 0.583 nan 8.380 nan 0.000 0.445 422 N N 1.101 119.794 118.700 -0.013 0.000 2.971 422 N HA 0.013 4.753 4.740 -0.000 0.000 0.294 422 N C -1.049 174.483 175.510 0.038 0.000 1.210 422 N CA 0.135 53.192 53.050 0.011 0.000 1.157 422 N CB 0.087 38.584 38.487 0.016 0.000 1.450 422 N HN -0.040 nan 8.380 nan 0.000 0.527 423 S N 0.993 116.713 115.700 0.033 0.000 2.547 423 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 423 S C 0.275 174.875 174.600 0.001 0.000 1.150 423 S CA -0.683 57.544 58.200 0.045 0.000 0.850 423 S CB 1.333 64.608 63.200 0.125 0.000 1.118 423 S HN 0.253 nan 8.310 nan 0.000 0.461 424 K N 1.280 121.621 120.400 -0.097 0.000 2.432 424 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 424 K C -0.341 176.177 176.600 -0.136 0.000 1.038 424 K CA 0.734 56.921 56.287 -0.167 0.000 0.986 424 K CB -0.251 32.079 32.500 -0.284 0.000 0.782 424 K HN 0.564 nan 8.250 nan 0.000 0.485 425 Y N -0.497 119.824 120.300 0.035 0.000 2.458 425 Y HA 0.489 5.039 4.550 -0.000 0.000 0.322 425 Y C 1.309 177.221 175.900 0.020 0.000 1.259 425 Y CA -0.874 57.246 58.100 0.032 0.000 1.302 425 Y CB 1.552 40.038 38.460 0.043 0.000 1.314 425 Y HN 0.006 nan 8.280 nan 0.000 0.509 426 G N 0.582 109.500 108.800 0.197 0.000 5.312 426 G HA2 0.137 4.096 3.960 -0.000 0.000 0.204 426 G HA3 0.137 4.096 3.960 -0.000 0.000 0.204 426 G C -0.066 174.814 174.900 -0.034 0.000 1.097 426 G CA -0.245 44.889 45.100 0.056 0.000 0.621 426 G HN 0.523 nan 8.290 nan 0.000 0.290 427 L N 0.621 121.820 121.223 -0.040 0.000 2.049 427 L HA 0.739 5.079 4.340 -0.000 0.000 0.203 427 L C 1.161 177.866 176.870 -0.275 0.000 1.074 427 L CA 2.292 57.040 54.840 -0.154 0.000 0.749 427 L CB -0.114 41.909 42.059 -0.061 0.000 0.907 427 L HN 0.512 nan 8.230 nan 0.000 0.439 428 A N -2.277 120.452 122.820 -0.153 0.000 2.588 428 A HA 0.893 5.213 4.320 -0.000 0.000 0.290 428 A C -1.468 176.068 177.584 -0.080 0.000 1.136 428 A CA -0.080 51.810 52.037 -0.245 0.000 0.681 428 A CB 0.866 19.760 19.000 -0.178 0.000 1.282 428 A HN 0.518 nan 8.150 nan 0.000 0.421 429 A N -1.233 121.529 122.820 -0.096 0.000 2.601 429 A HA 1.000 5.320 4.320 -0.000 0.000 0.291 429 A C -0.718 177.016 177.584 0.250 0.000 1.075 429 A CA 0.086 52.192 52.037 0.116 0.000 0.671 429 A CB 0.638 19.621 19.000 -0.029 0.000 1.277 429 A HN 2.669 nan 8.150 nan 0.000 0.417 430 A N -0.263 122.798 122.820 0.401 0.000 2.572 430 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 430 A C -1.483 176.292 177.584 0.319 0.000 1.072 430 A CA -0.486 51.829 52.037 0.464 0.000 0.691 430 A CB 1.632 21.178 19.000 0.911 0.000 1.291 430 A HN 1.789 nan 8.150 nan 0.000 0.404 431 V N 1.197 121.215 119.914 0.174 0.000 2.623 431 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 431 V C -1.538 174.571 176.094 0.025 0.000 1.054 431 V CA -0.260 62.132 62.300 0.153 0.000 0.882 431 V CB 1.372 33.239 31.823 0.073 0.000 1.002 431 V HN 0.711 nan 8.190 nan 0.000 0.424 432 F N 2.760 122.824 119.950 0.191 0.000 2.375 432 F HA 0.768 5.295 4.527 -0.000 0.000 0.361 432 F C 0.388 176.301 175.800 0.189 0.000 1.117 432 F CA -0.190 57.941 58.000 0.218 0.000 1.037 432 F CB 2.006 41.147 39.000 0.236 0.000 1.192 432 F HN 0.528 nan 8.300 nan 0.000 0.452 433 T N 2.054 116.756 114.554 0.246 0.000 2.893 433 T HA 0.265 4.615 4.350 -0.000 0.000 0.337 433 T C 0.136 174.920 174.700 0.140 0.000 1.587 433 T CA -0.705 61.511 62.100 0.193 0.000 1.066 433 T CB 1.398 70.359 68.868 0.155 0.000 1.414 433 T HN 0.640 nan 8.240 nan 0.000 0.488 434 K N 0.880 121.353 120.400 0.122 0.000 2.361 434 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 434 K C -0.123 176.516 176.600 0.065 0.000 1.032 434 K CA -0.034 56.304 56.287 0.086 0.000 1.048 434 K CB 0.212 32.760 32.500 0.081 0.000 0.842 434 K HN 0.480 nan 8.250 nan 0.000 0.526 435 D N 0.953 121.396 120.400 0.071 0.000 2.317 435 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 435 D C 0.811 177.143 176.300 0.054 0.000 1.174 435 D CA -0.237 53.798 54.000 0.058 0.000 0.866 435 D CB 1.051 41.888 40.800 0.062 0.000 1.127 435 D HN -0.159 nan 8.370 nan 0.000 0.467 436 L N 4.151 125.399 121.223 0.042 0.000 1.989 436 L HA -0.145 4.194 4.340 -0.000 0.000 0.211 436 L C 1.287 178.187 176.870 0.048 0.000 1.071 436 L CA 1.943 56.806 54.840 0.038 0.000 0.749 436 L CB -0.406 41.670 42.059 0.030 0.000 0.890 436 L HN 0.495 nan 8.230 nan 0.000 0.431 437 D N -0.345 120.085 120.400 0.050 0.000 2.117 437 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 437 D C 2.174 178.532 176.300 0.097 0.000 0.987 437 D CA 1.358 55.396 54.000 0.063 0.000 0.829 437 D CB -0.075 40.748 40.800 0.039 0.000 0.961 437 D HN 0.433 nan 8.370 nan 0.000 0.460 438 K N 0.697 121.148 120.400 0.085 0.000 2.025 438 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 438 K C 2.189 178.865 176.600 0.127 0.000 1.049 438 K CA 1.073 57.428 56.287 0.113 0.000 0.933 438 K CB -0.104 32.455 32.500 0.098 0.000 0.714 438 K HN 0.017 nan 8.250 nan 0.000 0.438 439 A N 2.410 125.282 122.820 0.087 0.000 1.851 439 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 439 A C 1.927 179.538 177.584 0.045 0.000 1.195 439 A CA 1.935 54.006 52.037 0.057 0.000 0.622 439 A CB -0.709 18.314 19.000 0.039 0.000 0.831 439 A HN 0.238 nan 8.150 nan 0.000 0.444 440 N N -1.586 117.146 118.700 0.053 0.000 2.104 440 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 440 N C 1.635 177.167 175.510 0.036 0.000 1.024 440 N CA 1.830 54.901 53.050 0.035 0.000 0.853 440 N CB -0.642 37.873 38.487 0.046 0.000 1.008 440 N HN 0.667 nan 8.380 nan 0.000 0.424 441 Y N 1.640 121.932 120.300 -0.013 0.000 2.089 441 Y HA -0.089 4.461 4.550 -0.000 0.000 0.282 441 Y C 2.345 178.225 175.900 -0.033 0.000 1.139 441 Y CA 1.414 59.503 58.100 -0.018 0.000 1.123 441 Y CB -0.542 37.913 38.460 -0.009 0.000 0.980 441 Y HN -0.036 nan 8.280 nan 0.000 0.493 442 L N -0.189 121.066 121.223 0.054 0.000 2.042 442 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 442 L C 2.734 179.522 176.870 -0.137 0.000 1.076 442 L CA 1.763 56.578 54.840 -0.043 0.000 0.749 442 L CB -0.942 41.142 42.059 0.042 0.000 0.893 442 L HN 0.400 nan 8.230 nan 0.000 0.432 443 S N -0.753 114.884 115.700 -0.105 0.000 2.383 443 S HA -0.332 4.138 4.470 -0.000 0.000 0.229 443 S C 1.897 176.392 174.600 -0.176 0.000 1.030 443 S CA 1.649 59.770 58.200 -0.132 0.000 1.002 443 S CB -0.478 62.663 63.200 -0.097 0.000 0.829 443 S HN 0.554 nan 8.310 nan 0.000 0.467 444 Q N 1.212 120.895 119.800 -0.195 0.000 2.137 444 Q HA 0.109 4.449 4.340 -0.000 0.000 0.198 444 Q C 2.239 178.089 176.000 -0.250 0.000 0.960 444 Q CA 1.009 56.688 55.803 -0.206 0.000 0.847 444 Q CB -0.474 28.140 28.738 -0.206 0.000 0.915 444 Q HN 0.685 nan 8.270 nan 0.000 0.448 445 A N 0.893 123.505 122.820 -0.347 0.000 1.968 445 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 445 A C 0.983 178.433 177.584 -0.222 0.000 1.169 445 A CA 0.274 52.116 52.037 -0.324 0.000 0.638 445 A CB -0.394 18.341 19.000 -0.443 0.000 0.812 445 A HN 0.377 nan 8.150 nan 0.000 0.446 446 L N 1.109 122.199 121.223 -0.223 0.000 2.418 446 L HA 0.063 4.403 4.340 -0.000 0.000 0.274 446 L C -0.026 176.666 176.870 -0.297 0.000 1.135 446 L CA -0.187 54.520 54.840 -0.222 0.000 0.870 446 L CB 0.453 42.389 42.059 -0.205 0.000 1.154 446 L HN 0.401 nan 8.230 nan 0.000 0.462 447 Q N 3.816 123.455 119.800 -0.268 0.000 3.026 447 Q HA 0.453 4.793 4.340 -0.000 0.000 0.258 447 Q C -0.212 175.407 176.000 -0.635 0.000 1.388 447 Q CA -0.248 55.337 55.803 -0.363 0.000 1.000 447 Q CB 0.498 29.198 28.738 -0.062 0.000 1.634 447 Q HN 0.694 nan 8.270 nan 0.000 0.571 448 A N -0.161 122.066 122.820 -0.989 0.000 2.498 448 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 448 A C 0.938 177.902 177.584 -1.034 0.000 1.075 448 A CA -0.473 51.080 52.037 -0.807 0.000 0.714 448 A CB 1.300 20.028 19.000 -0.453 0.000 1.299 448 A HN 0.535 nan 8.150 nan 0.000 0.407 449 G N -0.001 108.456 108.800 -0.571 0.000 2.422 449 G HA2 0.295 4.255 3.960 -0.000 0.000 0.218 449 G HA3 0.295 4.255 3.960 -0.000 0.000 0.218 449 G C 0.465 175.105 174.900 -0.434 0.000 1.140 449 G CA 1.623 46.534 45.100 -0.314 0.000 0.775 449 G HN 0.853 nan 8.290 nan 0.000 0.545 450 T N -0.474 113.735 114.554 -0.576 0.000 2.971 450 T HA 0.508 4.858 4.350 -0.000 0.000 0.304 450 T C -1.254 172.972 174.700 -0.790 0.000 1.038 450 T CA -0.435 61.243 62.100 -0.704 0.000 1.007 450 T CB 2.832 71.158 68.868 -0.905 0.000 1.055 450 T HN -0.108 nan 8.240 nan 0.000 0.451 451 V N 3.507 123.027 119.914 -0.658 0.000 2.407 451 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 451 V C -0.802 175.056 176.094 -0.393 0.000 1.018 451 V CA -0.942 61.087 62.300 -0.453 0.000 0.842 451 V CB 1.338 32.995 31.823 -0.277 0.000 0.996 451 V HN 0.775 nan 8.190 nan 0.000 0.426 452 W N 3.794 125.011 121.300 -0.138 0.000 2.365 452 W HA 0.610 5.270 4.660 -0.000 0.000 0.316 452 W C -0.536 175.902 176.519 -0.135 0.000 1.164 452 W CA -0.671 56.592 57.345 -0.136 0.000 1.204 452 W CB 1.847 31.215 29.460 -0.153 0.000 1.213 452 W HN 0.256 nan 8.180 nan 0.000 0.539 453 V N 4.927 124.879 119.914 0.063 0.000 2.378 453 V HA 0.125 4.245 4.120 -0.000 0.000 0.288 453 V C 0.174 176.167 176.094 -0.169 0.000 1.016 453 V CA -0.879 61.375 62.300 -0.077 0.000 0.840 453 V CB 0.959 32.764 31.823 -0.031 0.000 0.994 453 V HN 0.669 nan 8.190 nan 0.000 0.431 454 N N 2.293 120.663 118.700 -0.551 0.000 2.754 454 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 454 N C -0.326 175.193 175.510 0.015 0.000 1.093 454 N CA 1.221 53.986 53.050 -0.475 0.000 0.699 454 N CB -1.099 37.391 38.487 0.005 0.000 1.016 454 N HN 1.089 nan 8.380 nan 0.000 0.552 455 C N -4.168 115.022 119.300 -0.184 0.000 3.216 455 C HA 0.771 5.231 4.460 -0.000 0.000 0.346 455 C C -1.325 173.790 174.990 0.208 0.000 1.384 455 C CA -1.317 57.837 59.018 0.227 0.000 1.208 455 C CB 1.589 29.442 27.740 0.188 0.000 1.483 455 C HN 0.261 nan 8.230 nan 0.000 0.453 456 Y N 0.069 120.279 120.300 -0.150 0.000 2.581 456 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 456 Y C -0.159 175.229 175.900 -0.853 0.000 1.108 456 Y CA 0.529 58.279 58.100 -0.584 0.000 1.033 456 Y CB 1.384 39.788 38.460 -0.092 0.000 1.318 456 Y HN 1.031 nan 8.280 nan 0.000 0.459 457 D N 1.486 120.677 120.400 -2.015 0.000 2.811 457 D HA -0.137 4.503 4.640 -0.000 0.000 0.231 457 D C -0.891 175.141 176.300 -0.446 0.000 1.157 457 D CA 0.954 54.372 54.000 -0.970 0.000 0.716 457 D CB -1.162 39.453 40.800 -0.309 0.000 1.077 457 D HN 0.150 nan 8.370 nan 0.000 0.428 458 V N 1.123 120.579 119.914 -0.765 0.000 2.353 458 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 458 V C 0.469 176.551 176.094 -0.020 0.000 1.049 458 V CA -0.259 61.953 62.300 -0.147 0.000 0.896 458 V CB 0.145 31.935 31.823 -0.055 0.000 1.025 458 V HN -0.036 nan 8.190 nan 0.000 0.475 459 F N 2.558 122.546 119.950 0.063 0.000 2.480 459 F HA 0.801 5.328 4.527 -0.000 0.000 0.329 459 F C 0.769 176.573 175.800 0.008 0.000 1.091 459 F CA -0.575 57.454 58.000 0.048 0.000 0.972 459 F CB 2.164 41.172 39.000 0.014 0.000 1.150 459 F HN 0.515 nan 8.300 nan 0.000 0.467 460 G N 0.415 109.279 108.800 0.107 0.000 2.643 460 G HA2 0.519 4.479 3.960 -0.000 0.000 0.305 460 G HA3 0.519 4.479 3.960 -0.000 0.000 0.305 460 G C 0.168 174.987 174.900 -0.135 0.000 1.387 460 G CA -0.405 44.694 45.100 -0.003 0.000 0.982 460 G HN 0.887 nan 8.290 nan 0.000 0.501 461 A N 1.699 124.381 122.820 -0.230 0.000 2.076 461 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 461 A C 2.145 179.133 177.584 -0.993 0.000 1.160 461 A CA 1.841 53.578 52.037 -0.498 0.000 0.653 461 A CB -0.084 18.654 19.000 -0.437 0.000 0.801 461 A HN 0.639 nan 8.150 nan 0.000 0.455 462 Q N -0.412 118.961 119.800 -0.712 0.000 2.424 462 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 462 Q C -0.105 175.821 176.000 -0.123 0.000 0.933 462 Q CA 0.528 56.044 55.803 -0.478 0.000 0.929 462 Q CB -0.259 28.398 28.738 -0.134 0.000 1.037 462 Q HN 0.393 nan 8.270 nan 0.000 0.511 463 S N 3.558 119.190 115.700 -0.114 0.000 2.473 463 S HA 0.489 4.959 4.470 -0.000 0.000 0.307 463 S C -2.514 172.071 174.600 -0.026 0.000 1.094 463 S CA -1.231 56.958 58.200 -0.018 0.000 1.070 463 S CB 1.975 65.159 63.200 -0.026 0.000 1.019 463 S HN 0.123 nan 8.310 nan 0.000 0.480 464 P HA 0.247 nan 4.420 nan 0.000 0.270 464 P C -1.010 176.289 177.300 -0.003 0.000 1.223 464 P CA -0.192 62.898 63.100 -0.016 0.000 0.785 464 P CB 0.383 31.991 31.700 -0.153 0.000 0.923 465 F N 0.549 120.397 119.950 -0.171 0.000 2.581 465 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 465 F C -0.287 175.476 175.800 -0.061 0.000 1.113 465 F CA 0.202 58.125 58.000 -0.129 0.000 0.935 465 F CB 2.123 41.084 39.000 -0.064 0.000 1.232 465 F HN 0.652 nan 8.300 nan 0.000 0.445 466 G N 1.971 110.364 108.800 -0.678 0.000 0.000 466 G HA2 0.493 4.453 3.960 -0.000 0.000 0.000 466 G HA3 0.493 4.453 3.960 -0.000 0.000 0.000 466 G C -1.605 173.057 174.900 -0.396 0.000 0.000 466 G CA -0.221 44.632 45.100 -0.412 0.000 0.000 466 G HN 0.998 nan 8.290 nan 0.000 0.000 467 G N -1.742 106.954 108.800 -0.173 0.000 2.417 467 G HA2 0.508 4.468 3.960 -0.000 0.000 0.334 467 G HA3 0.508 4.468 3.960 -0.000 0.000 0.334 467 G C -0.265 174.680 174.900 0.074 0.000 1.150 467 G CA -0.303 44.764 45.100 -0.055 0.000 0.923 467 G HN 0.396 nan 8.290 nan 0.000 0.485 468 Y N 0.050 120.280 120.300 -0.117 0.000 2.448 468 Y HA 0.207 4.757 4.550 -0.000 0.000 0.289 468 Y C 1.989 177.853 175.900 -0.059 0.000 1.114 468 Y CA 0.714 58.757 58.100 -0.095 0.000 1.235 468 Y CB 0.427 38.828 38.460 -0.098 0.000 1.045 468 Y HN 0.494 nan 8.280 nan 0.000 0.554 469 K N -1.462 119.002 120.400 0.107 0.000 3.791 469 K HA 0.335 4.655 4.320 -0.000 0.000 0.307 469 K C 0.505 177.122 176.600 0.028 0.000 1.022 469 K CA -0.497 55.817 56.287 0.045 0.000 1.527 469 K CB -0.183 32.347 32.500 0.049 0.000 3.340 469 K HN -0.264 nan 8.250 nan 0.000 1.013 470 L N 2.773 124.013 121.223 0.028 0.000 2.682 470 L HA 0.074 4.414 4.340 -0.000 0.000 0.240 470 L C 0.817 177.781 176.870 0.157 0.000 1.178 470 L CA 0.344 55.193 54.840 0.016 0.000 0.970 470 L CB -0.317 41.702 42.059 -0.068 0.000 1.179 470 L HN 0.469 nan 8.230 nan 0.000 0.435 471 S N -2.219 113.590 115.700 0.182 0.000 2.559 471 S HA 0.511 4.981 4.470 -0.000 0.000 0.226 471 S C 0.600 175.248 174.600 0.081 0.000 1.000 471 S CA 0.034 58.352 58.200 0.197 0.000 0.948 471 S CB 1.158 64.477 63.200 0.199 0.000 0.870 471 S HN 0.373 nan 8.310 nan 0.000 0.497 472 G N 0.065 108.894 108.800 0.048 0.000 2.324 472 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 472 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 472 G C -1.648 173.243 174.900 -0.015 0.000 1.297 472 G CA -0.095 45.016 45.100 0.017 0.000 0.853 472 G HN 0.727 nan 8.290 nan 0.000 0.535 473 S N -0.785 114.901 115.700 -0.022 0.000 2.584 473 S HA 0.716 5.186 4.470 -0.000 0.000 0.282 473 S C 0.009 174.585 174.600 -0.040 0.000 1.138 473 S CA 1.064 59.237 58.200 -0.045 0.000 0.987 473 S CB 0.520 63.698 63.200 -0.036 0.000 1.137 473 S HN 2.882 nan 8.310 nan 0.000 0.457 474 G N 4.404 113.166 108.800 -0.063 0.000 2.699 474 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 474 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 474 G C -1.408 173.466 174.900 -0.043 0.000 1.301 474 G CA -0.975 44.096 45.100 -0.048 0.000 0.816 474 G HN 0.779 nan 8.290 nan 0.000 0.595 475 R N 0.135 120.620 120.500 -0.024 0.000 2.732 475 R HA 0.535 4.875 4.340 -0.000 0.000 0.278 475 R C 0.880 177.209 176.300 0.049 0.000 0.976 475 R CA -0.798 55.289 56.100 -0.022 0.000 0.963 475 R CB 1.504 31.755 30.300 -0.081 0.000 1.150 475 R HN 0.762 nan 8.270 nan 0.000 0.478 476 E N 0.901 121.134 120.200 0.056 0.000 2.431 476 E HA 0.211 4.561 4.350 -0.000 0.000 0.200 476 E C 0.217 176.795 176.600 -0.036 0.000 0.995 476 E CA 0.247 56.674 56.400 0.044 0.000 0.915 476 E CB 0.618 30.370 29.700 0.086 0.000 0.930 476 E HN 0.328 nan 8.360 nan 0.000 0.496 477 L N -1.040 120.165 121.223 -0.030 0.000 2.235 477 L HA 0.550 4.890 4.340 -0.000 0.000 0.260 477 L C 0.834 177.805 176.870 0.168 0.000 1.025 477 L CA -0.473 54.370 54.840 0.006 0.000 0.836 477 L CB 1.427 43.329 42.059 -0.262 0.000 1.395 477 L HN 0.133 nan 8.230 nan 0.000 0.443 478 G N 0.231 109.106 108.800 0.125 0.000 2.645 478 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 478 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 478 G C 0.483 175.527 174.900 0.239 0.000 1.322 478 G CA 0.669 45.915 45.100 0.243 0.000 0.898 478 G HN 0.866 nan 8.290 nan 0.000 0.573 479 E N -0.954 119.291 120.200 0.076 0.000 2.153 479 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 479 E C 2.226 178.520 176.600 -0.509 0.000 0.988 479 E CA 1.813 57.899 56.400 -0.524 0.000 0.811 479 E CB -0.170 29.243 29.700 -0.477 0.000 0.746 479 E HN 0.617 nan 8.360 nan 0.000 0.466 480 Y N -0.165 120.054 120.300 -0.135 0.000 2.207 480 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 480 Y C 2.458 178.308 175.900 -0.083 0.000 1.156 480 Y CA 1.145 59.185 58.100 -0.099 0.000 1.182 480 Y CB -0.736 37.698 38.460 -0.042 0.000 0.979 480 Y HN 0.160 nan 8.280 nan 0.000 0.521 481 G N -0.202 108.681 108.800 0.138 0.000 2.498 481 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 481 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 481 G C 1.463 176.413 174.900 0.084 0.000 1.119 481 G CA 0.792 45.977 45.100 0.142 0.000 0.766 481 G HN 0.395 nan 8.290 nan 0.000 0.552 482 L N -0.673 120.468 121.223 -0.137 0.000 2.307 482 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 482 L C 2.952 179.736 176.870 -0.143 0.000 1.099 482 L CA 0.317 54.994 54.840 -0.272 0.000 0.816 482 L CB -0.420 41.066 42.059 -0.956 0.000 0.952 482 L HN 0.237 nan 8.230 nan 0.000 0.455 483 Q N 0.752 120.470 119.800 -0.137 0.000 2.045 483 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 483 Q C 2.362 178.350 176.000 -0.020 0.000 0.991 483 Q CA 2.001 57.796 55.803 -0.013 0.000 0.851 483 Q CB -0.370 28.371 28.738 0.005 0.000 0.911 483 Q HN 0.559 nan 8.270 nan 0.000 0.418 484 A N -0.235 122.544 122.820 -0.069 0.000 2.172 484 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 484 A C 0.875 178.230 177.584 -0.381 0.000 1.154 484 A CA 0.852 52.753 52.037 -0.226 0.000 0.701 484 A CB -0.312 18.500 19.000 -0.314 0.000 0.789 484 A HN 0.402 nan 8.150 nan 0.000 0.465 485 Y N -0.137 120.149 120.300 -0.023 0.000 2.571 485 Y HA 0.222 4.772 4.550 -0.000 0.000 0.275 485 Y C 0.286 176.202 175.900 0.027 0.000 1.179 485 Y CA 0.066 58.162 58.100 -0.006 0.000 1.242 485 Y CB 0.305 38.755 38.460 -0.016 0.000 1.126 485 Y HN 0.058 nan 8.280 nan 0.000 0.524 486 T N -0.003 114.610 114.554 0.098 0.000 2.841 486 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 486 T C -0.984 173.740 174.700 0.039 0.000 1.000 486 T CA -0.725 61.431 62.100 0.093 0.000 0.977 486 T CB 2.189 71.108 68.868 0.085 0.000 0.979 486 T HN -0.086 nan 8.240 nan 0.000 0.446 487 E N 1.859 122.101 120.200 0.071 0.000 2.176 487 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 487 E C -1.180 175.473 176.600 0.089 0.000 0.893 487 E CA -0.589 55.847 56.400 0.061 0.000 0.761 487 E CB 1.138 30.884 29.700 0.076 0.000 1.133 487 E HN 0.337 nan 8.360 nan 0.000 0.409 488 V N 4.915 124.875 119.914 0.076 0.000 2.407 488 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 488 V C -0.026 176.099 176.094 0.053 0.000 1.037 488 V CA -0.545 61.825 62.300 0.117 0.000 0.900 488 V CB 1.244 33.134 31.823 0.112 0.000 0.983 488 V HN 0.572 nan 8.190 nan 0.000 0.459 489 K N 2.975 123.396 120.400 0.035 0.000 2.376 489 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 489 K C -0.631 175.919 176.600 -0.083 0.000 0.939 489 K CA -0.358 55.917 56.287 -0.020 0.000 0.809 489 K CB 1.586 34.079 32.500 -0.011 0.000 1.121 489 K HN 0.707 nan 8.250 nan 0.000 0.425 490 T N 2.893 117.370 114.554 -0.128 0.000 2.767 490 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 490 T C -0.825 173.681 174.700 -0.324 0.000 0.973 490 T CA -0.599 61.371 62.100 -0.217 0.000 0.996 490 T CB 1.186 69.952 68.868 -0.170 0.000 0.927 490 T HN 0.277 nan 8.240 nan 0.000 0.456 491 V N 4.083 123.643 119.914 -0.590 0.000 2.350 491 V HA 0.398 4.518 4.120 -0.000 0.000 0.285 491 V C 0.141 175.822 176.094 -0.689 0.000 1.014 491 V CA -0.718 61.167 62.300 -0.693 0.000 0.831 491 V CB 1.588 32.790 31.823 -1.034 0.000 1.000 491 V HN 0.958 nan 8.190 nan 0.000 0.433 492 T N 4.881 119.201 114.554 -0.390 0.000 2.788 492 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 492 T C -0.197 174.430 174.700 -0.121 0.000 1.009 492 T CA -0.286 61.650 62.100 -0.274 0.000 0.949 492 T CB 1.236 69.934 68.868 -0.283 0.000 0.946 492 T HN 0.332 nan 8.240 nan 0.000 0.453 493 V N 4.072 123.988 119.914 0.004 0.000 2.427 493 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 493 V C 0.635 176.916 176.094 0.311 0.000 1.034 493 V CA -1.096 61.293 62.300 0.149 0.000 0.893 493 V CB 1.482 33.438 31.823 0.221 0.000 0.982 493 V HN 0.702 nan 8.190 nan 0.000 0.452 494 R N 2.812 123.478 120.500 0.277 0.000 2.347 494 R HA 0.532 4.872 4.340 -0.000 0.000 0.304 494 R C -0.963 175.386 176.300 0.081 0.000 1.072 494 R CA -0.097 56.130 56.100 0.211 0.000 0.980 494 R CB 1.199 31.593 30.300 0.158 0.000 0.986 494 R HN 0.566 nan 8.270 nan 0.000 0.448 495 V N 6.753 126.660 119.914 -0.012 0.000 2.667 495 V HA 0.298 4.418 4.120 -0.000 0.000 0.308 495 V C -1.714 174.342 176.094 -0.064 0.000 1.048 495 V CA -2.292 60.005 62.300 -0.005 0.000 0.928 495 V CB 2.139 33.977 31.823 0.025 0.000 1.004 495 V HN 0.776 nan 8.190 nan 0.000 0.444 496 P HA -0.128 nan 4.420 nan 0.000 0.215 496 P C -0.354 176.909 177.300 -0.063 0.000 1.157 496 P CA 1.137 64.209 63.100 -0.048 0.000 0.874 496 P CB 0.174 31.855 31.700 -0.032 0.000 0.790 497 Q N -1.053 118.712 119.800 -0.058 0.000 2.371 497 Q HA 0.140 4.480 4.340 -0.000 0.000 0.244 497 Q C -1.063 174.906 176.000 -0.051 0.000 0.882 497 Q CA -0.747 55.022 55.803 -0.058 0.000 0.866 497 Q CB 1.015 29.726 28.738 -0.044 0.000 1.399 497 Q HN -0.208 nan 8.270 nan 0.000 0.432 498 K N 3.868 124.236 120.400 -0.053 0.000 2.350 498 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 498 K C -1.163 175.424 176.600 -0.023 0.000 1.027 498 K CA 0.285 56.555 56.287 -0.030 0.000 0.969 498 K CB 0.611 33.103 32.500 -0.014 0.000 0.954 498 K HN 0.743 nan 8.250 nan 0.000 0.474 499 N N 1.207 119.895 118.700 -0.021 0.000 2.284 499 N HA 0.125 4.865 4.740 -0.000 0.000 0.289 499 N C -0.736 174.766 175.510 -0.014 0.000 1.179 499 N CA -0.508 52.531 53.050 -0.019 0.000 0.774 499 N CB 1.847 40.318 38.487 -0.027 0.000 1.548 499 N HN 0.673 nan 8.380 nan 0.000 0.473 500 S N 0.000 115.695 115.700 -0.008 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 500 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 500 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517