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 3hnn_1_C DATA FIRST_RESID 4 DATA SEQUENCE SKPRDVQVLP IATNTKVLRA RSWSRLRFEI EYALERGTTS NSYVIEGDKT DATA SEQUENCE AIIDPPVESF XKIYLEALQQ TVNLKKLDYV ILGHFSPNRI PTFKALLELA DATA SEQUENCE PQITFVCSLP AAGDLRAAFP DDNLNILPXR GKETLDLGKG HVLKFLPIPS DATA SEQUENCE PRWPAGLCTY DVQTQILYTD KIFGAHICGD DVFDDNWESF KEDQRYYFNC DATA SEQUENCE LXAPHAIHVE AALEKISDLQ VRLYAVGHGP LVRTSLIALT QAYADWSKAQ DATA SEQUENCE KLEH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 173.919 174.600 -1.135 0.000 1.055 4 S CA 0.000 57.669 58.200 -0.886 0.000 1.107 4 S CB 0.000 62.760 63.200 -0.734 0.000 0.593 5 K N 0.764 120.781 120.400 -0.638 0.000 2.631 5 K HA 0.329 4.649 4.320 -0.001 0.000 0.200 5 K C -2.458 174.185 176.600 0.072 0.000 1.481 5 K CA 0.211 56.346 56.287 -0.255 0.000 1.087 5 K CB -0.794 31.632 32.500 -0.124 0.000 1.502 5 K HN 0.388 nan 8.250 nan 0.000 0.560 6 P HA 0.268 nan 4.420 nan 0.000 0.278 6 P C -0.521 176.971 177.300 0.320 0.000 1.258 6 P CA -0.308 62.897 63.100 0.175 0.000 0.811 6 P CB 0.910 32.669 31.700 0.099 0.000 1.063 7 R N 1.248 121.897 120.500 0.248 0.000 2.441 7 R HA 0.403 4.742 4.340 -0.001 0.000 0.284 7 R C 0.024 176.451 176.300 0.213 0.000 1.070 7 R CA -0.137 56.118 56.100 0.259 0.000 1.047 7 R CB 0.396 30.835 30.300 0.231 0.000 1.016 7 R HN 0.640 nan 8.270 nan 0.000 0.477 8 D N -0.303 120.212 120.400 0.190 0.000 2.664 8 D HA 0.332 4.971 4.640 -0.001 0.000 0.292 8 D C -1.251 175.087 176.300 0.063 0.000 1.214 8 D CA -0.739 53.341 54.000 0.133 0.000 0.932 8 D CB 1.044 41.933 40.800 0.147 0.000 1.420 8 D HN 0.135 nan 8.370 nan 0.000 0.471 9 V N 0.149 120.085 119.914 0.038 0.000 2.487 9 V HA 0.450 4.569 4.120 -0.001 0.000 0.298 9 V C -0.576 175.507 176.094 -0.019 0.000 1.028 9 V CA -0.781 61.510 62.300 -0.014 0.000 0.860 9 V CB 1.237 33.062 31.823 0.004 0.000 0.991 9 V HN 0.602 nan 8.190 nan 0.000 0.427 10 Q N 3.450 123.218 119.800 -0.054 0.000 2.340 10 Q HA 0.623 4.962 4.340 -0.001 0.000 0.259 10 Q C -1.435 174.526 176.000 -0.065 0.000 0.964 10 Q CA -0.362 55.415 55.803 -0.043 0.000 0.900 10 Q CB 1.785 30.491 28.738 -0.053 0.000 1.228 10 Q HN 0.640 nan 8.270 nan 0.000 0.449 11 V N 5.188 125.077 119.914 -0.042 0.000 2.483 11 V HA 0.603 4.722 4.120 -0.001 0.000 0.295 11 V C -0.731 175.348 176.094 -0.025 0.000 1.035 11 V CA -0.788 61.484 62.300 -0.046 0.000 0.896 11 V CB 1.548 33.347 31.823 -0.040 0.000 0.986 11 V HN 0.713 nan 8.190 nan 0.000 0.447 12 L N 7.106 128.314 121.223 -0.024 0.000 2.526 12 L HA 0.657 4.996 4.340 -0.001 0.000 0.263 12 L C -2.808 174.088 176.870 0.043 0.000 0.943 12 L CA -1.311 53.537 54.840 0.013 0.000 0.859 12 L CB 2.894 44.961 42.059 0.013 0.000 1.313 12 L HN 0.388 nan 8.230 nan 0.000 0.406 13 P HA 0.289 nan 4.420 nan 0.000 0.268 13 P C 0.318 177.708 177.300 0.150 0.000 1.205 13 P CA 0.140 63.294 63.100 0.090 0.000 0.771 13 P CB 0.471 32.215 31.700 0.073 0.000 0.858 14 I N -0.616 120.059 120.570 0.175 0.000 4.730 14 I HA 0.670 4.839 4.170 -0.001 0.000 0.332 14 I C 0.309 176.533 176.117 0.179 0.000 1.299 14 I CA -0.205 61.257 61.300 0.269 0.000 1.294 14 I CB 0.652 38.837 38.000 0.308 0.000 1.317 14 I HN 0.259 nan 8.210 nan 0.000 0.457 15 A N 0.668 123.565 122.820 0.128 0.000 2.467 15 A HA 0.593 4.912 4.320 -0.001 0.000 0.301 15 A C -0.465 177.176 177.584 0.095 0.000 1.126 15 A CA -0.377 51.712 52.037 0.086 0.000 0.632 15 A CB 0.159 19.201 19.000 0.070 0.000 1.331 15 A HN 0.061 nan 8.150 nan 0.000 0.482 16 T N 2.015 116.624 114.554 0.090 0.000 2.822 16 T HA 0.237 4.586 4.350 -0.001 0.000 0.288 16 T C 0.658 175.472 174.700 0.190 0.000 0.991 16 T CA 1.624 63.796 62.100 0.120 0.000 1.176 16 T CB -0.799 68.125 68.868 0.094 0.000 0.951 16 T HN 0.860 nan 8.240 nan 0.000 0.526 17 N N 0.245 119.010 118.700 0.110 0.000 2.708 17 N HA -0.162 4.577 4.740 -0.001 0.000 0.251 17 N C -0.656 174.844 175.510 -0.016 0.000 1.123 17 N CA 0.948 54.011 53.050 0.020 0.000 0.739 17 N CB -0.947 37.498 38.487 -0.069 0.000 1.113 17 N HN 0.586 nan 8.380 nan 0.000 0.561 18 T N 0.163 114.752 114.554 0.058 0.000 2.881 18 T HA 0.498 4.848 4.350 -0.001 0.000 0.290 18 T C -0.422 174.348 174.700 0.117 0.000 1.000 18 T CA -0.678 61.479 62.100 0.094 0.000 0.978 18 T CB 2.300 71.261 68.868 0.157 0.000 0.997 18 T HN 0.010 nan 8.240 nan 0.000 0.443 19 K N 1.335 121.807 120.400 0.120 0.000 2.385 19 K HA 0.755 5.074 4.320 -0.001 0.000 0.248 19 K C -1.194 175.481 176.600 0.124 0.000 0.955 19 K CA -0.945 55.401 56.287 0.098 0.000 0.816 19 K CB 3.046 35.566 32.500 0.034 0.000 1.250 19 K HN 0.349 nan 8.250 nan 0.000 0.434 20 V N 3.238 123.175 119.914 0.038 0.000 2.547 20 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 20 V C -1.493 174.479 176.094 -0.203 0.000 1.040 20 V CA -0.821 61.367 62.300 -0.186 0.000 0.913 20 V CB 1.187 32.877 31.823 -0.223 0.000 0.992 20 V HN 0.502 nan 8.190 nan 0.000 0.449 21 L N 7.486 128.546 121.223 -0.272 0.000 2.316 21 L HA 0.600 4.940 4.340 -0.001 0.000 0.280 21 L C 0.188 176.922 176.870 -0.226 0.000 1.006 21 L CA -0.038 54.706 54.840 -0.161 0.000 0.836 21 L CB 1.545 43.585 42.059 -0.032 0.000 1.221 21 L HN 0.536 nan 8.230 nan 0.000 0.418 22 R N 2.849 123.217 120.500 -0.219 0.000 2.215 22 R HA 0.679 5.019 4.340 -0.001 0.000 0.336 22 R C -0.275 175.862 176.300 -0.273 0.000 0.996 22 R CA -0.624 55.317 56.100 -0.266 0.000 0.847 22 R CB 1.350 31.504 30.300 -0.243 0.000 1.127 22 R HN 0.658 nan 8.270 nan 0.000 0.465 23 A N 4.736 127.304 122.820 -0.420 0.000 2.354 23 A HA 0.277 4.596 4.320 -0.001 0.000 0.281 23 A C 0.010 177.143 177.584 -0.753 0.000 1.174 23 A CA -0.388 51.272 52.037 -0.627 0.000 0.828 23 A CB 0.332 18.719 19.000 -1.021 0.000 1.099 23 A HN 0.669 nan 8.150 nan 0.000 0.516 24 R N 1.727 122.025 120.500 -0.336 0.000 2.514 24 R HA 0.613 4.953 4.340 -0.001 0.000 0.301 24 R C -0.699 175.622 176.300 0.034 0.000 0.962 24 R CA -0.381 55.586 56.100 -0.223 0.000 0.882 24 R CB 2.001 32.122 30.300 -0.298 0.000 1.143 24 R HN 0.612 nan 8.270 nan 0.000 0.452 25 S N 1.354 117.065 115.700 0.018 0.000 2.532 25 S HA 0.274 4.743 4.470 -0.001 0.000 0.299 25 S C -0.396 174.141 174.600 -0.105 0.000 1.105 25 S CA -0.729 57.516 58.200 0.075 0.000 1.018 25 S CB 0.596 63.894 63.200 0.164 0.000 1.021 25 S HN 0.707 nan 8.310 nan 0.000 0.483 26 W N 2.876 124.230 121.300 0.090 0.000 3.139 26 W HA 0.125 4.784 4.660 -0.001 0.000 0.260 26 W C 1.983 178.530 176.519 0.047 0.000 1.312 26 W CA 0.360 57.747 57.345 0.071 0.000 1.606 26 W CB 0.231 29.725 29.460 0.057 0.000 1.118 26 W HN 0.797 nan 8.180 nan 0.000 0.675 27 S N 0.382 116.187 115.700 0.175 0.000 2.910 27 S HA 0.481 4.950 4.470 -0.001 0.000 0.167 27 S C 0.553 175.147 174.600 -0.009 0.000 0.681 27 S CA 0.040 58.284 58.200 0.075 0.000 0.828 27 S CB 0.208 63.420 63.200 0.019 0.000 0.739 27 S HN 0.024 nan 8.310 nan 0.000 0.611 28 R N -0.413 120.003 120.500 -0.141 0.000 3.033 28 R HA 0.291 4.631 4.340 -0.001 0.000 0.284 28 R C -1.165 174.816 176.300 -0.532 0.000 0.997 28 R CA -0.543 55.355 56.100 -0.337 0.000 0.851 28 R CB -0.068 30.072 30.300 -0.266 0.000 1.297 28 R HN 0.395 nan 8.270 nan 0.000 0.518 29 L N 0.313 120.986 121.223 -0.917 0.000 2.253 29 L HA 0.396 4.735 4.340 -0.001 0.000 0.205 29 L C 0.732 177.261 176.870 -0.569 0.000 1.078 29 L CA 1.384 55.800 54.840 -0.707 0.000 0.805 29 L CB -0.409 41.245 42.059 -0.675 0.000 0.963 29 L HN 0.538 nan 8.230 nan 0.000 0.459 30 R N -2.076 118.045 120.500 -0.632 0.000 2.855 30 R HA 0.290 4.629 4.340 -0.001 0.000 0.266 30 R C -0.958 175.211 176.300 -0.219 0.000 1.034 30 R CA -0.664 55.272 56.100 -0.273 0.000 0.944 30 R CB 0.501 30.800 30.300 -0.001 0.000 1.219 30 R HN -0.241 nan 8.270 nan 0.000 0.474 31 F N 1.527 121.501 119.950 0.040 0.000 2.833 31 F HA 0.186 4.713 4.527 -0.001 0.000 0.327 31 F C 0.658 176.510 175.800 0.087 0.000 1.184 31 F CA 0.199 58.236 58.000 0.062 0.000 1.328 31 F CB 0.053 39.070 39.000 0.028 0.000 1.440 31 F HN 0.021 nan 8.300 nan 0.000 0.569 32 E N 0.063 120.420 120.200 0.262 0.000 2.243 32 E HA 0.274 4.624 4.350 -0.001 0.000 0.260 32 E C 1.682 178.340 176.600 0.096 0.000 0.985 32 E CA -0.466 56.028 56.400 0.155 0.000 0.858 32 E CB 1.344 31.109 29.700 0.108 0.000 1.210 32 E HN 0.372 nan 8.360 nan 0.000 0.411 33 I N -1.669 118.899 120.570 -0.003 0.000 2.286 33 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 33 I C 1.363 177.447 176.117 -0.055 0.000 1.115 33 I CA 1.222 62.517 61.300 -0.009 0.000 1.392 33 I CB -0.237 37.713 38.000 -0.083 0.000 1.065 33 I HN 0.259 nan 8.210 nan 0.000 0.418 34 E N 1.119 121.134 120.200 -0.309 0.000 2.097 34 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 34 E C 1.533 177.945 176.600 -0.314 0.000 1.000 34 E CA 1.980 58.072 56.400 -0.514 0.000 0.804 34 E CB -0.512 28.514 29.700 -1.123 0.000 0.740 34 E HN 0.761 nan 8.360 nan 0.000 0.454 35 Y N -0.979 119.321 120.300 0.000 0.000 2.457 35 Y HA 0.424 4.974 4.550 -0.001 0.000 0.263 35 Y C 1.682 177.630 175.900 0.080 0.000 1.164 35 Y CA 0.079 58.187 58.100 0.013 0.000 1.274 35 Y CB -0.112 38.295 38.460 -0.088 0.000 1.097 35 Y HN 0.007 nan 8.280 nan 0.000 0.523 36 A N 0.119 123.091 122.820 0.252 0.000 2.248 36 A HA -0.006 4.313 4.320 -0.001 0.000 0.210 36 A C 1.759 179.368 177.584 0.043 0.000 1.174 36 A CA 0.903 53.046 52.037 0.178 0.000 0.750 36 A CB -0.765 18.369 19.000 0.223 0.000 0.780 36 A HN 0.537 nan 8.150 nan 0.000 0.478 37 L N -0.991 120.215 121.223 -0.028 0.000 2.558 37 L HA 0.036 4.375 4.340 -0.001 0.000 0.225 37 L C 0.093 176.969 176.870 0.010 0.000 1.128 37 L CA 0.039 54.811 54.840 -0.114 0.000 0.868 37 L CB -0.330 41.587 42.059 -0.238 0.000 1.006 37 L HN 0.320 nan 8.230 nan 0.000 0.454 38 E N 0.710 120.954 120.200 0.073 0.000 2.416 38 E HA -0.231 4.118 4.350 -0.001 0.000 0.249 38 E C 0.448 177.113 176.600 0.110 0.000 1.124 38 E CA 0.518 56.971 56.400 0.088 0.000 0.732 38 E CB -1.556 28.186 29.700 0.069 0.000 1.286 38 E HN 0.539 nan 8.360 nan 0.000 0.394 39 R N -0.449 120.134 120.500 0.138 0.000 2.596 39 R HA 0.336 4.675 4.340 -0.001 0.000 0.369 39 R C 1.119 177.520 176.300 0.168 0.000 1.042 39 R CA 0.245 56.442 56.100 0.161 0.000 1.120 39 R CB 1.072 31.467 30.300 0.158 0.000 1.353 39 R HN 0.357 nan 8.270 nan 0.000 0.564 40 G N 0.771 109.666 108.800 0.159 0.000 2.641 40 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 40 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 40 G C -0.207 174.809 174.900 0.193 0.000 1.315 40 G CA 0.190 45.364 45.100 0.124 0.000 0.907 40 G HN 0.272 nan 8.290 nan 0.000 0.572 41 T N -1.933 112.715 114.554 0.156 0.000 2.718 41 T HA 0.791 5.141 4.350 -0.001 0.000 0.306 41 T C -0.371 174.411 174.700 0.138 0.000 1.485 41 T CA 1.210 63.472 62.100 0.270 0.000 0.997 41 T CB 1.381 70.585 68.868 0.560 0.000 1.504 41 T HN 2.394 nan 8.240 nan 0.000 0.497 42 T N -0.251 114.384 114.554 0.135 0.000 2.909 42 T HA 0.745 5.094 4.350 -0.001 0.000 0.299 42 T C -0.994 173.740 174.700 0.057 0.000 1.073 42 T CA -0.640 61.437 62.100 -0.037 0.000 0.999 42 T CB 1.742 70.510 68.868 -0.165 0.000 1.098 42 T HN 0.451 nan 8.240 nan 0.000 0.477 43 S N 3.013 118.592 115.700 -0.202 0.000 2.438 43 S HA 0.489 4.958 4.470 -0.001 0.000 0.316 43 S C -0.461 173.946 174.600 -0.321 0.000 1.084 43 S CA -0.927 57.152 58.200 -0.201 0.000 1.107 43 S CB 0.272 63.395 63.200 -0.128 0.000 0.981 43 S HN 0.693 nan 8.310 nan 0.000 0.466 44 N N 2.118 120.641 118.700 -0.295 0.000 2.426 44 N HA 0.357 5.096 4.740 -0.001 0.000 0.275 44 N C -0.472 174.798 175.510 -0.399 0.000 1.019 44 N CA -0.198 52.632 53.050 -0.367 0.000 0.941 44 N CB 1.739 40.038 38.487 -0.314 0.000 1.123 44 N HN 0.466 nan 8.380 nan 0.000 0.486 45 S N 1.577 116.979 115.700 -0.497 0.000 2.607 45 S HA 0.726 5.196 4.470 -0.001 0.000 0.303 45 S C -1.478 172.776 174.600 -0.575 0.000 1.086 45 S CA -0.532 57.473 58.200 -0.325 0.000 0.995 45 S CB 0.585 63.731 63.200 -0.090 0.000 1.084 45 S HN 0.391 nan 8.310 nan 0.000 0.507 46 Y N 0.438 120.754 120.300 0.027 0.000 2.545 46 Y HA 0.665 5.215 4.550 -0.001 0.000 0.348 46 Y C -0.525 175.357 175.900 -0.030 0.000 1.002 46 Y CA -0.938 57.172 58.100 0.017 0.000 1.039 46 Y CB 1.955 40.448 38.460 0.055 0.000 1.271 46 Y HN 0.374 nan 8.280 nan 0.000 0.467 47 V N 4.035 124.021 119.914 0.121 0.000 2.483 47 V HA 0.475 4.594 4.120 -0.001 0.000 0.297 47 V C -0.621 175.478 176.094 0.008 0.000 1.027 47 V CA -0.812 61.505 62.300 0.028 0.000 0.855 47 V CB 1.595 33.416 31.823 -0.003 0.000 0.995 47 V HN 0.565 nan 8.190 nan 0.000 0.424 48 I N 3.767 124.304 120.570 -0.055 0.000 2.406 48 I HA 0.490 4.659 4.170 -0.001 0.000 0.290 48 I C -0.074 175.947 176.117 -0.160 0.000 0.999 48 I CA -0.383 60.841 61.300 -0.127 0.000 1.124 48 I CB 1.924 39.823 38.000 -0.169 0.000 1.289 48 I HN 0.614 nan 8.210 nan 0.000 0.441 49 E N 5.098 125.175 120.200 -0.205 0.000 2.376 49 E HA 0.341 4.690 4.350 -0.001 0.000 0.236 49 E C 0.286 176.771 176.600 -0.193 0.000 0.962 49 E CA -0.345 55.967 56.400 -0.146 0.000 0.768 49 E CB 1.596 31.246 29.700 -0.083 0.000 1.236 49 E HN 0.836 nan 8.360 nan 0.000 0.431 50 G N 1.424 110.113 108.800 -0.184 0.000 2.714 50 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.197 50 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.197 50 G C 0.633 175.532 174.900 -0.001 0.000 1.449 50 G CA -0.172 44.887 45.100 -0.067 0.000 1.065 50 G HN 0.290 nan 8.290 nan 0.000 0.575 51 D N -0.019 120.404 120.400 0.039 0.000 2.178 51 D HA 0.002 4.642 4.640 -0.001 0.000 0.201 51 D C 0.854 177.168 176.300 0.024 0.000 0.980 51 D CA 1.136 55.155 54.000 0.031 0.000 0.842 51 D CB 0.231 41.057 40.800 0.043 0.000 0.948 51 D HN 0.120 nan 8.370 nan 0.000 0.472 52 K N -0.557 119.872 120.400 0.047 0.000 2.221 52 K HA 0.416 4.736 4.320 -0.001 0.000 0.243 52 K C -0.635 175.988 176.600 0.037 0.000 0.968 52 K CA -0.407 55.913 56.287 0.055 0.000 0.846 52 K CB 2.139 34.748 32.500 0.182 0.000 1.141 52 K HN -0.268 nan 8.250 nan 0.000 0.434 53 T N 1.020 115.580 114.554 0.009 0.000 2.812 53 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 53 T C -1.244 173.472 174.700 0.028 0.000 0.990 53 T CA -0.702 61.393 62.100 -0.010 0.000 0.960 53 T CB 1.471 70.309 68.868 -0.050 0.000 0.948 53 T HN 0.599 nan 8.240 nan 0.000 0.438 54 A N 3.699 126.541 122.820 0.038 0.000 2.350 54 A HA 0.900 5.219 4.320 -0.001 0.000 0.324 54 A C -0.089 177.485 177.584 -0.017 0.000 1.118 54 A CA -0.957 51.111 52.037 0.051 0.000 0.783 54 A CB 0.550 19.593 19.000 0.072 0.000 1.236 54 A HN 0.954 nan 8.150 nan 0.000 0.457 55 I N -0.908 119.649 120.570 -0.022 0.000 2.707 55 I HA 0.782 4.951 4.170 -0.001 0.000 0.309 55 I C -0.890 175.215 176.117 -0.020 0.000 1.001 55 I CA -0.965 60.327 61.300 -0.013 0.000 1.129 55 I CB 1.641 39.646 38.000 0.008 0.000 1.308 55 I HN 0.457 nan 8.210 nan 0.000 0.466 56 I N 2.858 123.435 120.570 0.013 0.000 2.478 56 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 56 I C -1.080 175.079 176.117 0.070 0.000 1.042 56 I CA -0.399 60.913 61.300 0.019 0.000 1.067 56 I CB 1.517 39.483 38.000 -0.056 0.000 1.233 56 I HN 0.710 nan 8.210 nan 0.000 0.431 57 D N 4.773 125.195 120.400 0.037 0.000 2.848 57 D HA -0.094 4.546 4.640 -0.001 0.000 0.245 57 D C -2.368 173.898 176.300 -0.057 0.000 1.122 57 D CA 0.099 54.118 54.000 0.032 0.000 0.769 57 D CB -0.498 40.351 40.800 0.082 0.000 1.025 57 D HN 0.217 nan 8.370 nan 0.000 0.423 58 P HA 0.085 nan 4.420 nan 0.000 0.266 58 P C -1.960 175.256 177.300 -0.141 0.000 1.195 58 P CA -0.566 62.371 63.100 -0.273 0.000 0.768 58 P CB 0.387 32.030 31.700 -0.094 0.000 0.838 59 P HA 0.036 nan 4.420 nan 0.000 0.293 59 P C -0.458 176.885 177.300 0.072 0.000 1.298 59 P CA -0.167 62.886 63.100 -0.079 0.000 0.757 59 P CB 0.317 31.948 31.700 -0.116 0.000 1.262 60 V N -2.805 117.205 119.914 0.160 0.000 3.036 60 V HA 0.171 4.290 4.120 -0.001 0.000 0.308 60 V C 1.958 178.095 176.094 0.070 0.000 1.070 60 V CA -0.255 62.094 62.300 0.081 0.000 1.056 60 V CB -0.173 31.688 31.823 0.062 0.000 1.084 60 V HN 0.750 nan 8.190 nan 0.000 0.471 61 E N 1.544 121.752 120.200 0.013 0.000 2.147 61 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 61 E C 1.907 178.498 176.600 -0.015 0.000 1.005 61 E CA 2.022 58.431 56.400 0.015 0.000 0.810 61 E CB -0.499 29.197 29.700 -0.007 0.000 0.736 61 E HN 0.972 nan 8.360 nan 0.000 0.460 62 S N -0.031 115.594 115.700 -0.125 0.000 2.419 62 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 62 S C 0.648 175.104 174.600 -0.239 0.000 1.016 62 S CA 0.395 58.445 58.200 -0.250 0.000 0.974 62 S CB -0.394 62.542 63.200 -0.441 0.000 0.786 62 S HN 0.193 nan 8.310 nan 0.000 0.492 66 I N 0.691 121.347 120.570 0.143 0.000 2.423 66 I HA -0.143 4.026 4.170 -0.001 0.000 0.254 66 I C 2.127 178.319 176.117 0.126 0.000 1.151 66 I CA 1.717 63.092 61.300 0.125 0.000 1.421 66 I CB -0.426 37.660 38.000 0.144 0.000 1.079 66 I HN 0.355 nan 8.210 nan 0.000 0.431 67 Y N 2.093 122.429 120.300 0.059 0.000 2.133 67 Y HA -0.074 4.475 4.550 -0.001 0.000 0.287 67 Y C 2.239 178.147 175.900 0.013 0.000 1.134 67 Y CA 1.635 59.750 58.100 0.025 0.000 1.133 67 Y CB -0.320 38.167 38.460 0.045 0.000 0.987 67 Y HN 0.059 nan 8.280 nan 0.000 0.502 68 L N 0.144 121.339 121.223 -0.047 0.000 2.275 68 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 68 L C 2.101 178.874 176.870 -0.163 0.000 1.119 68 L CA 1.418 56.160 54.840 -0.164 0.000 0.790 68 L CB -0.382 41.688 42.059 0.018 0.000 0.919 68 L HN 0.334 nan 8.230 nan 0.000 0.443 69 E N -0.098 120.044 120.200 -0.096 0.000 2.112 69 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 69 E C 2.328 178.866 176.600 -0.104 0.000 0.979 69 E CA 0.874 57.229 56.400 -0.074 0.000 0.814 69 E CB -0.057 29.628 29.700 -0.024 0.000 0.762 69 E HN 0.470 nan 8.360 nan 0.000 0.460 70 A N 1.258 123.996 122.820 -0.136 0.000 1.898 70 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 70 A C 2.145 179.605 177.584 -0.205 0.000 1.181 70 A CA 0.827 52.779 52.037 -0.142 0.000 0.620 70 A CB -0.476 18.451 19.000 -0.121 0.000 0.819 70 A HN 0.211 nan 8.150 nan 0.000 0.442 71 L N 0.001 121.010 121.223 -0.357 0.000 2.042 71 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 71 L C 2.453 179.202 176.870 -0.203 0.000 1.076 71 L CA 2.309 56.936 54.840 -0.354 0.000 0.749 71 L CB -0.799 40.916 42.059 -0.573 0.000 0.893 71 L HN 0.512 nan 8.230 nan 0.000 0.432 72 Q N -0.997 118.701 119.800 -0.170 0.000 2.112 72 Q HA -0.295 4.044 4.340 -0.001 0.000 0.206 72 Q C 2.247 178.197 176.000 -0.085 0.000 0.987 72 Q CA 2.226 57.964 55.803 -0.108 0.000 0.858 72 Q CB -0.210 28.477 28.738 -0.085 0.000 0.905 72 Q HN 0.647 nan 8.270 nan 0.000 0.420 73 Q N -0.918 118.832 119.800 -0.084 0.000 2.291 73 Q HA -0.128 4.211 4.340 -0.001 0.000 0.205 73 Q C 1.995 177.960 176.000 -0.059 0.000 0.970 73 Q CA 1.590 57.357 55.803 -0.061 0.000 0.876 73 Q CB 0.108 28.814 28.738 -0.053 0.000 0.935 73 Q HN 0.383 nan 8.270 nan 0.000 0.455 74 T N -2.763 111.746 114.554 -0.075 0.000 3.015 74 T HA 0.199 4.548 4.350 -0.001 0.000 0.250 74 T C 0.167 174.831 174.700 -0.060 0.000 1.057 74 T CA -0.057 62.006 62.100 -0.062 0.000 1.066 74 T CB 0.775 69.605 68.868 -0.062 0.000 0.959 74 T HN 0.025 nan 8.240 nan 0.000 0.488 75 V N 1.796 121.666 119.914 -0.073 0.000 2.969 75 V HA 0.536 4.655 4.120 -0.001 0.000 0.304 75 V C -1.668 174.384 176.094 -0.071 0.000 1.192 75 V CA -1.210 61.050 62.300 -0.067 0.000 0.962 75 V CB 2.085 33.866 31.823 -0.069 0.000 1.045 75 V HN 0.431 nan 8.190 nan 0.000 0.428 76 N N 5.149 123.812 118.700 -0.061 0.000 2.416 76 N HA 0.209 4.948 4.740 -0.001 0.000 0.265 76 N C 1.027 176.497 175.510 -0.067 0.000 1.195 76 N CA 0.227 53.242 53.050 -0.059 0.000 0.943 76 N CB 0.610 39.067 38.487 -0.049 0.000 1.115 76 N HN 0.702 nan 8.380 nan 0.000 0.481 77 L N 2.841 124.021 121.223 -0.070 0.000 2.043 77 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 77 L C 1.892 178.716 176.870 -0.076 0.000 1.075 77 L CA 1.118 55.913 54.840 -0.076 0.000 0.752 77 L CB -0.400 41.617 42.059 -0.070 0.000 0.891 77 L HN 0.519 nan 8.230 nan 0.000 0.432 78 K N 0.569 120.929 120.400 -0.066 0.000 2.442 78 K HA -0.123 4.196 4.320 -0.001 0.000 0.198 78 K C 1.513 178.069 176.600 -0.074 0.000 1.044 78 K CA 1.037 57.285 56.287 -0.065 0.000 0.948 78 K CB -0.208 32.261 32.500 -0.052 0.000 0.762 78 K HN 0.373 nan 8.250 nan 0.000 0.472 79 K N 0.563 120.918 120.400 -0.075 0.000 2.387 79 K HA 0.213 4.533 4.320 -0.001 0.000 0.198 79 K C 0.114 176.653 176.600 -0.101 0.000 1.022 79 K CA -0.184 56.055 56.287 -0.080 0.000 1.128 79 K CB 0.266 32.728 32.500 -0.065 0.000 0.853 79 K HN -0.000 nan 8.250 nan 0.000 0.523 80 L N 1.912 123.068 121.223 -0.112 0.000 2.418 80 L HA -0.012 4.328 4.340 -0.001 0.000 0.274 80 L C 0.809 177.563 176.870 -0.194 0.000 1.135 80 L CA -0.109 54.650 54.840 -0.134 0.000 0.870 80 L CB 0.599 42.579 42.059 -0.130 0.000 1.154 80 L HN 0.182 nan 8.230 nan 0.000 0.462 81 D N 2.352 122.606 120.400 -0.242 0.000 2.191 81 D HA -0.028 4.612 4.640 -0.001 0.000 0.221 81 D C -0.137 175.850 176.300 -0.521 0.000 1.006 81 D CA 1.394 55.109 54.000 -0.475 0.000 0.910 81 D CB 0.116 40.523 40.800 -0.654 0.000 1.031 81 D HN 0.257 nan 8.370 nan 0.000 0.447 82 Y N -0.025 120.212 120.300 -0.106 0.000 2.387 82 Y HA 0.440 4.989 4.550 -0.001 0.000 0.330 82 Y C 0.066 175.860 175.900 -0.176 0.000 1.133 82 Y CA -0.891 57.134 58.100 -0.125 0.000 1.152 82 Y CB 1.840 40.268 38.460 -0.053 0.000 1.215 82 Y HN -0.313 nan 8.280 nan 0.000 0.466 83 V N 4.841 124.694 119.914 -0.101 0.000 2.340 83 V HA 0.316 4.435 4.120 -0.001 0.000 0.277 83 V C -0.299 175.758 176.094 -0.061 0.000 1.017 83 V CA -0.737 61.447 62.300 -0.192 0.000 0.820 83 V CB 0.351 31.873 31.823 -0.501 0.000 1.028 83 V HN 0.603 nan 8.190 nan 0.000 0.436 84 I N 5.425 126.002 120.570 0.011 0.000 2.395 84 I HA 0.378 4.548 4.170 -0.001 0.000 0.289 84 I C -0.332 175.836 176.117 0.085 0.000 1.023 84 I CA -0.163 61.185 61.300 0.080 0.000 1.350 84 I CB 1.140 39.196 38.000 0.093 0.000 1.409 84 I HN 0.339 nan 8.210 nan 0.000 0.507 85 L N 5.046 126.352 121.223 0.139 0.000 2.322 85 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 85 L C 1.172 178.137 176.870 0.159 0.000 1.014 85 L CA -0.265 54.661 54.840 0.143 0.000 0.815 85 L CB 1.858 44.034 42.059 0.195 0.000 1.247 85 L HN 0.768 nan 8.230 nan 0.000 0.421 86 G N 0.914 109.808 108.800 0.156 0.000 2.595 86 G HA2 0.045 4.004 3.960 -0.001 0.000 0.213 86 G HA3 0.045 4.004 3.960 -0.001 0.000 0.213 86 G C 0.429 175.460 174.900 0.219 0.000 1.141 86 G CA 0.314 45.517 45.100 0.171 0.000 0.806 86 G HN 0.712 nan 8.290 nan 0.000 0.530 87 H N -2.320 116.805 119.070 0.092 0.000 2.984 87 H HA 0.550 5.105 4.556 -0.001 0.000 0.277 87 H C -2.125 173.377 175.328 0.291 0.000 1.502 87 H CA -1.616 54.526 56.048 0.156 0.000 1.195 87 H CB 0.781 30.549 29.762 0.011 0.000 1.866 87 H HN -0.075 nan 8.280 nan 0.000 0.594 88 F N 0.892 120.882 119.950 0.067 0.000 2.520 88 F HA 0.612 5.138 4.527 -0.001 0.000 0.322 88 F C -0.961 174.870 175.800 0.052 0.000 1.103 88 F CA -0.127 57.860 58.000 -0.022 0.000 0.926 88 F CB 2.064 41.094 39.000 0.050 0.000 1.154 88 F HN 0.572 nan 8.300 nan 0.000 0.453 89 S N 6.486 121.748 115.700 -0.728 0.000 2.540 89 S HA 0.369 4.838 4.470 -0.001 0.000 0.275 89 S C -2.036 172.139 174.600 -0.709 0.000 1.123 89 S CA -1.005 56.967 58.200 -0.379 0.000 0.907 89 S CB 2.374 65.534 63.200 -0.066 0.000 1.081 89 S HN 0.535 nan 8.310 nan 0.000 0.476 90 P HA -0.103 nan 4.420 nan 0.000 0.214 90 P C 0.761 177.879 177.300 -0.304 0.000 1.162 90 P CA 1.198 64.133 63.100 -0.274 0.000 0.874 90 P CB -0.384 31.272 31.700 -0.073 0.000 0.784 91 N N -0.368 118.211 118.700 -0.202 0.000 2.635 91 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 91 N C 1.728 177.107 175.510 -0.219 0.000 1.155 91 N CA 0.142 53.099 53.050 -0.156 0.000 0.927 91 N CB -0.353 38.092 38.487 -0.069 0.000 0.976 91 N HN 0.136 nan 8.380 nan 0.000 0.448 92 R N -0.005 120.235 120.500 -0.433 0.000 2.265 92 R HA 0.258 4.598 4.340 -0.001 0.000 0.194 92 R C 1.814 177.691 176.300 -0.705 0.000 0.931 92 R CA -0.009 55.731 56.100 -0.600 0.000 1.032 92 R CB 0.045 29.787 30.300 -0.931 0.000 0.980 92 R HN 0.254 nan 8.270 nan 0.000 0.497 93 I N 1.557 121.763 120.570 -0.605 0.000 2.236 93 I HA -0.255 3.915 4.170 -0.001 0.000 0.249 93 I C -0.949 175.223 176.117 0.092 0.000 1.102 93 I CA 1.519 62.667 61.300 -0.253 0.000 1.365 93 I CB -0.855 37.032 38.000 -0.188 0.000 1.051 93 I HN 0.074 nan 8.210 nan 0.000 0.420 94 P HA -0.118 nan 4.420 nan 0.000 0.218 94 P C 1.554 178.953 177.300 0.164 0.000 1.149 94 P CA 1.465 64.629 63.100 0.106 0.000 0.817 94 P CB -0.107 31.623 31.700 0.050 0.000 0.785 95 T N -1.410 113.258 114.554 0.189 0.000 2.896 95 T HA -0.031 4.318 4.350 -0.001 0.000 0.263 95 T C 1.280 176.244 174.700 0.441 0.000 1.050 95 T CA 0.904 63.176 62.100 0.286 0.000 1.140 95 T CB -0.743 68.287 68.868 0.270 0.000 0.877 95 T HN -0.065 nan 8.240 nan 0.000 0.457 96 F N 1.802 121.853 119.950 0.168 0.000 2.186 96 F HA 0.096 4.623 4.527 -0.001 0.000 0.299 96 F C 2.335 178.266 175.800 0.218 0.000 1.090 96 F CA 0.345 58.504 58.000 0.265 0.000 1.307 96 F CB -0.509 38.720 39.000 0.381 0.000 1.019 96 F HN -0.010 nan 8.300 nan 0.000 0.489 97 K N 0.576 121.210 120.400 0.391 0.000 2.007 97 K HA -0.013 4.306 4.320 -0.001 0.000 0.206 97 K C 2.278 178.911 176.600 0.056 0.000 1.047 97 K CA 1.155 57.512 56.287 0.118 0.000 0.937 97 K CB -0.640 31.974 32.500 0.189 0.000 0.718 97 K HN 0.164 nan 8.250 nan 0.000 0.438 98 A N 1.595 124.485 122.820 0.115 0.000 1.948 98 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 98 A C 2.353 179.975 177.584 0.063 0.000 1.177 98 A CA 1.430 53.519 52.037 0.086 0.000 0.636 98 A CB -0.630 18.438 19.000 0.114 0.000 0.815 98 A HN 0.317 nan 8.150 nan 0.000 0.449 99 L N -1.244 120.031 121.223 0.088 0.000 2.093 99 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 99 L C 2.492 179.357 176.870 -0.009 0.000 1.085 99 L CA 0.955 55.820 54.840 0.043 0.000 0.755 99 L CB -0.270 41.819 42.059 0.050 0.000 0.904 99 L HN 0.395 nan 8.230 nan 0.000 0.435 100 L N -0.818 120.394 121.223 -0.019 0.000 2.141 100 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 100 L C 2.625 179.459 176.870 -0.060 0.000 1.094 100 L CA 0.743 55.549 54.840 -0.057 0.000 0.763 100 L CB -0.391 41.586 42.059 -0.136 0.000 0.908 100 L HN 0.243 nan 8.230 nan 0.000 0.437 101 E N 0.446 120.616 120.200 -0.049 0.000 2.021 101 E HA -0.251 4.099 4.350 -0.001 0.000 0.200 101 E C 2.238 178.819 176.600 -0.031 0.000 1.015 101 E CA 1.514 57.893 56.400 -0.035 0.000 0.824 101 E CB -0.598 29.092 29.700 -0.017 0.000 0.762 101 E HN 0.476 nan 8.360 nan 0.000 0.454 102 L N -0.005 121.202 121.223 -0.026 0.000 2.217 102 L HA -0.001 4.338 4.340 -0.001 0.000 0.211 102 L C 1.226 178.069 176.870 -0.045 0.000 1.107 102 L CA 0.862 55.683 54.840 -0.031 0.000 0.783 102 L CB -0.065 41.978 42.059 -0.026 0.000 0.919 102 L HN -0.031 nan 8.230 nan 0.000 0.442 103 A N -1.016 121.772 122.820 -0.054 0.000 2.943 103 A HA 0.496 4.816 4.320 -0.001 0.000 0.327 103 A C -2.087 175.452 177.584 -0.075 0.000 1.141 103 A CA -0.904 51.090 52.037 -0.072 0.000 0.773 103 A CB 0.318 19.262 19.000 -0.093 0.000 1.143 103 A HN -0.098 nan 8.150 nan 0.000 0.463 104 P HA -0.187 nan 4.420 nan 0.000 0.218 104 P C 1.566 178.835 177.300 -0.051 0.000 1.149 104 P CA 1.093 64.165 63.100 -0.046 0.000 0.817 104 P CB 0.255 31.933 31.700 -0.036 0.000 0.785 105 Q N 1.040 120.797 119.800 -0.072 0.000 2.515 105 Q HA -0.071 4.269 4.340 -0.001 0.000 0.212 105 Q C 0.780 176.704 176.000 -0.126 0.000 0.970 105 Q CA 0.367 56.119 55.803 -0.086 0.000 0.941 105 Q CB -1.490 27.193 28.738 -0.092 0.000 0.998 105 Q HN 0.376 nan 8.270 nan 0.000 0.518 106 I N 0.149 120.628 120.570 -0.153 0.000 2.618 106 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 106 I C -0.532 175.449 176.117 -0.226 0.000 1.146 106 I CA -0.372 60.780 61.300 -0.247 0.000 1.425 106 I CB 0.680 38.469 38.000 -0.352 0.000 1.383 106 I HN -0.273 nan 8.210 nan 0.000 0.562 107 T N 6.288 120.710 114.554 -0.219 0.000 2.882 107 T HA 0.462 4.811 4.350 -0.001 0.000 0.287 107 T C -0.328 174.301 174.700 -0.119 0.000 0.992 107 T CA -0.042 62.031 62.100 -0.045 0.000 1.076 107 T CB 0.627 69.544 68.868 0.082 0.000 0.961 107 T HN 0.305 nan 8.240 nan 0.000 0.490 108 F N 1.501 121.498 119.950 0.077 0.000 2.399 108 F HA 0.545 5.072 4.527 -0.001 0.000 0.334 108 F C 0.200 176.040 175.800 0.066 0.000 1.097 108 F CA -0.776 57.266 58.000 0.069 0.000 1.076 108 F CB 1.134 40.174 39.000 0.066 0.000 1.162 108 F HN 0.147 nan 8.300 nan 0.000 0.495 109 V N 2.566 122.603 119.914 0.204 0.000 2.540 109 V HA 0.702 4.821 4.120 -0.001 0.000 0.302 109 V C -0.448 175.693 176.094 0.079 0.000 1.035 109 V CA -0.749 61.589 62.300 0.062 0.000 0.873 109 V CB 1.538 33.352 31.823 -0.015 0.000 0.992 109 V HN 1.089 nan 8.190 nan 0.000 0.428 110 C N 1.406 120.704 119.300 -0.003 0.000 3.259 110 C HA 0.740 5.199 4.460 -0.001 0.000 0.344 110 C C -0.136 174.845 174.990 -0.015 0.000 1.401 110 C CA -0.902 58.144 59.018 0.046 0.000 1.219 110 C CB 1.160 28.965 27.740 0.108 0.000 1.521 110 C HN 0.762 nan 8.230 nan 0.000 0.455 111 S N -0.171 115.552 115.700 0.039 0.000 2.564 111 S HA 0.411 4.880 4.470 -0.001 0.000 0.278 111 S C 1.210 175.816 174.600 0.010 0.000 1.333 111 S CA -0.408 57.807 58.200 0.025 0.000 1.048 111 S CB 0.113 63.353 63.200 0.067 0.000 0.900 111 S HN 0.746 nan 8.310 nan 0.000 0.505 112 L N 5.005 126.224 121.223 -0.006 0.000 2.082 112 L HA -0.193 4.147 4.340 -0.001 0.000 0.223 112 L C -0.696 176.163 176.870 -0.018 0.000 1.086 112 L CA 1.789 56.621 54.840 -0.014 0.000 0.793 112 L CB -1.636 40.416 42.059 -0.012 0.000 0.896 112 L HN 0.581 nan 8.230 nan 0.000 0.441 113 P HA -0.224 nan 4.420 nan 0.000 0.216 113 P C 1.450 178.711 177.300 -0.064 0.000 1.153 113 P CA 1.936 65.019 63.100 -0.029 0.000 0.858 113 P CB -0.087 31.612 31.700 -0.002 0.000 0.789 114 A N -0.346 122.456 122.820 -0.030 0.000 2.015 114 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 114 A C 2.279 179.797 177.584 -0.109 0.000 1.163 114 A CA 1.696 53.702 52.037 -0.051 0.000 0.646 114 A CB -1.439 17.610 19.000 0.082 0.000 0.806 114 A HN 0.188 nan 8.150 nan 0.000 0.448 115 A N -0.068 122.712 122.820 -0.068 0.000 1.859 115 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 115 A C 2.479 179.985 177.584 -0.129 0.000 1.198 115 A CA 2.214 54.206 52.037 -0.075 0.000 0.629 115 A CB -1.587 17.388 19.000 -0.041 0.000 0.830 115 A HN 0.810 nan 8.150 nan 0.000 0.446 116 G N -0.216 108.502 108.800 -0.136 0.000 2.469 116 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 116 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 116 G C 1.107 175.858 174.900 -0.248 0.000 1.150 116 G CA 1.277 46.284 45.100 -0.156 0.000 0.763 116 G HN 0.530 nan 8.290 nan 0.000 0.561 117 D N 0.094 120.256 120.400 -0.398 0.000 2.178 117 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 117 D C 2.321 178.226 176.300 -0.658 0.000 0.980 117 D CA 0.398 53.954 54.000 -0.740 0.000 0.842 117 D CB 0.011 39.952 40.800 -1.432 0.000 0.948 117 D HN 0.288 nan 8.370 nan 0.000 0.472 118 L N 0.260 121.246 121.223 -0.395 0.000 2.253 118 L HA 0.047 4.386 4.340 -0.001 0.000 0.205 118 L C 2.420 179.176 176.870 -0.192 0.000 1.078 118 L CA 0.391 55.106 54.840 -0.208 0.000 0.805 118 L CB 0.123 42.079 42.059 -0.172 0.000 0.963 118 L HN -0.099 nan 8.230 nan 0.000 0.459 119 R N 0.009 120.422 120.500 -0.144 0.000 2.096 119 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 119 R C 2.089 178.345 176.300 -0.073 0.000 1.127 119 R CA 1.361 57.420 56.100 -0.067 0.000 0.968 119 R CB -0.359 29.910 30.300 -0.053 0.000 0.861 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 A N 1.022 123.767 122.820 -0.125 0.000 2.168 120 A HA 0.079 4.398 4.320 -0.001 0.000 0.215 120 A C 2.226 179.722 177.584 -0.147 0.000 1.152 120 A CA 1.125 53.094 52.037 -0.113 0.000 0.716 120 A CB -0.266 18.660 19.000 -0.123 0.000 0.794 120 A HN 0.371 nan 8.150 nan 0.000 0.465 121 A N -0.188 122.475 122.820 -0.261 0.000 1.855 121 A HA 0.189 4.509 4.320 -0.001 0.000 0.215 121 A C 0.573 177.855 177.584 -0.503 0.000 1.191 121 A CA 0.579 52.343 52.037 -0.455 0.000 0.613 121 A CB -0.439 18.120 19.000 -0.735 0.000 0.829 121 A HN 0.444 nan 8.150 nan 0.000 0.442 122 F N -0.736 119.239 119.950 0.041 0.000 2.361 122 F HA 0.413 4.940 4.527 -0.001 0.000 0.364 122 F C -1.770 174.045 175.800 0.025 0.000 1.120 122 F CA -2.177 55.846 58.000 0.039 0.000 1.102 122 F CB 1.052 40.083 39.000 0.050 0.000 1.183 122 F HN 0.005 nan 8.300 nan 0.000 0.476 123 P HA -0.039 nan 4.420 nan 0.000 0.236 123 P C -0.128 177.224 177.300 0.088 0.000 1.172 123 P CA 1.097 64.250 63.100 0.088 0.000 0.759 123 P CB 0.320 32.060 31.700 0.067 0.000 0.843 124 D N -1.820 118.651 120.400 0.118 0.000 3.203 124 D HA 0.052 4.692 4.640 -0.001 0.000 0.249 124 D C 0.031 176.381 176.300 0.082 0.000 1.522 124 D CA 0.450 54.499 54.000 0.083 0.000 1.248 124 D CB -0.656 40.184 40.800 0.068 0.000 1.126 124 D HN -0.068 nan 8.370 nan 0.000 0.326 125 D N 0.561 121.016 120.400 0.092 0.000 2.304 125 D HA 0.214 4.853 4.640 -0.001 0.000 0.247 125 D C -0.048 176.304 176.300 0.086 0.000 1.089 125 D CA -0.201 53.836 54.000 0.063 0.000 0.910 125 D CB 0.574 41.383 40.800 0.016 0.000 1.199 125 D HN -0.124 nan 8.370 nan 0.000 0.426 126 N N 0.894 119.632 118.700 0.062 0.000 2.525 126 N HA 0.298 5.037 4.740 -0.001 0.000 0.271 126 N C -1.301 174.259 175.510 0.084 0.000 1.194 126 N CA 0.029 53.119 53.050 0.067 0.000 0.964 126 N CB 0.364 38.880 38.487 0.047 0.000 1.126 126 N HN 0.280 nan 8.380 nan 0.000 0.452 127 L N 1.700 122.984 121.223 0.102 0.000 2.354 127 L HA 0.491 4.831 4.340 -0.001 0.000 0.264 127 L C -0.430 176.531 176.870 0.151 0.000 1.008 127 L CA -1.122 53.808 54.840 0.150 0.000 0.819 127 L CB 1.805 43.952 42.059 0.147 0.000 1.339 127 L HN 0.436 nan 8.230 nan 0.000 0.420 128 N N 3.440 122.270 118.700 0.216 0.000 2.645 128 N HA 0.436 5.176 4.740 -0.001 0.000 0.233 128 N C -0.714 174.953 175.510 0.261 0.000 1.058 128 N CA -0.023 53.134 53.050 0.179 0.000 0.942 128 N CB 0.993 39.549 38.487 0.116 0.000 1.210 128 N HN 0.452 nan 8.380 nan 0.000 0.512 129 I N 1.249 121.933 120.570 0.189 0.000 2.488 129 I HA 0.315 4.484 4.170 -0.001 0.000 0.299 129 I C -0.090 176.099 176.117 0.120 0.000 0.984 129 I CA -0.975 60.437 61.300 0.186 0.000 1.250 129 I CB 1.674 39.728 38.000 0.090 0.000 1.389 129 I HN 0.145 nan 8.210 nan 0.000 0.488 130 L N 8.321 129.608 121.223 0.107 0.000 2.490 130 L HA 0.553 4.893 4.340 -0.001 0.000 0.256 130 L C -2.590 174.263 176.870 -0.029 0.000 1.089 130 L CA -1.426 53.435 54.840 0.036 0.000 0.916 130 L CB 0.644 42.729 42.059 0.044 0.000 1.188 130 L HN 0.238 nan 8.230 nan 0.000 0.476 134 G N 0.372 109.204 108.800 0.053 0.000 2.559 134 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.202 134 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.202 134 G C 0.404 175.356 174.900 0.086 0.000 0.992 134 G CA 0.284 45.438 45.100 0.090 0.000 0.764 134 G HN 0.100 nan 8.290 nan 0.000 0.525 135 K N 0.093 120.534 120.400 0.069 0.000 2.436 135 K HA 0.203 4.522 4.320 -0.001 0.000 0.198 135 K C 0.227 176.872 176.600 0.075 0.000 1.174 135 K CA -0.016 56.309 56.287 0.063 0.000 0.951 135 K CB 0.274 32.799 32.500 0.041 0.000 1.040 135 K HN 0.257 nan 8.250 nan 0.000 0.536 136 E N 2.104 122.345 120.200 0.069 0.000 2.373 136 E HA 0.021 4.371 4.350 -0.001 0.000 0.267 136 E C 0.145 176.839 176.600 0.158 0.000 1.032 136 E CA 0.086 56.526 56.400 0.067 0.000 0.889 136 E CB 1.171 30.871 29.700 -0.000 0.000 0.984 136 E HN 0.260 nan 8.360 nan 0.000 0.425 137 T N -0.621 114.020 114.554 0.144 0.000 2.910 137 T HA 0.707 5.056 4.350 -0.001 0.000 0.279 137 T C 0.110 174.926 174.700 0.195 0.000 0.989 137 T CA -0.980 61.245 62.100 0.208 0.000 0.968 137 T CB 1.055 69.996 68.868 0.122 0.000 1.135 137 T HN 0.367 nan 8.240 nan 0.000 0.562 138 L N 0.776 122.122 121.223 0.205 0.000 2.476 138 L HA 0.446 4.785 4.340 -0.001 0.000 0.269 138 L C -1.640 175.256 176.870 0.042 0.000 0.965 138 L CA -0.775 54.123 54.840 0.096 0.000 0.845 138 L CB 1.933 44.080 42.059 0.146 0.000 1.259 138 L HN 0.737 nan 8.230 nan 0.000 0.403 139 D N 4.322 124.740 120.400 0.031 0.000 2.274 139 D HA 0.303 4.942 4.640 -0.001 0.000 0.239 139 D C 0.484 176.824 176.300 0.066 0.000 1.104 139 D CA -0.106 53.923 54.000 0.049 0.000 0.840 139 D CB 1.785 42.616 40.800 0.052 0.000 1.100 139 D HN 0.513 nan 8.370 nan 0.000 0.477 140 L N 2.604 123.877 121.223 0.083 0.000 2.616 140 L HA 0.336 4.675 4.340 -0.001 0.000 0.229 140 L C 1.265 178.198 176.870 0.106 0.000 1.110 140 L CA 0.182 55.086 54.840 0.106 0.000 0.884 140 L CB -0.236 41.866 42.059 0.073 0.000 1.115 140 L HN 0.653 nan 8.230 nan 0.000 0.481 141 G N 0.459 109.324 108.800 0.108 0.000 2.707 141 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 141 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 141 G C 0.141 175.132 174.900 0.152 0.000 1.315 141 G CA -0.334 44.825 45.100 0.100 0.000 0.832 141 G HN 0.207 nan 8.290 nan 0.000 0.573 142 K N -1.278 119.184 120.400 0.105 0.000 3.193 142 K HA -0.187 4.133 4.320 -0.001 0.000 0.294 142 K C 1.591 178.195 176.600 0.008 0.000 1.185 142 K CA 2.184 58.531 56.287 0.100 0.000 0.866 142 K CB -1.567 31.040 32.500 0.178 0.000 1.227 142 K HN 2.700 nan 8.250 nan 0.000 0.467 143 G N 0.049 108.834 108.800 -0.025 0.000 2.218 143 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 143 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 143 G C -0.102 174.691 174.900 -0.179 0.000 0.994 143 G CA 0.132 45.151 45.100 -0.135 0.000 0.637 143 G HN 0.484 nan 8.290 nan 0.000 0.505 144 H N 1.286 120.342 119.070 -0.023 0.000 3.220 144 H HA 0.364 4.920 4.556 -0.001 0.000 0.225 144 H C 0.475 175.778 175.328 -0.041 0.000 1.869 144 H CA 0.363 56.388 56.048 -0.040 0.000 1.428 144 H CB -0.110 29.635 29.762 -0.028 0.000 1.792 144 H HN 0.191 nan 8.280 nan 0.000 0.595 145 V N 3.373 123.293 119.914 0.010 0.000 2.508 145 V HA -0.039 4.080 4.120 -0.001 0.000 0.281 145 V C 0.473 176.551 176.094 -0.026 0.000 1.041 145 V CA -0.362 61.944 62.300 0.010 0.000 1.016 145 V CB 1.013 32.843 31.823 0.012 0.000 0.984 145 V HN 0.303 nan 8.190 nan 0.000 0.478 146 L N 6.421 127.619 121.223 -0.040 0.000 2.275 146 L HA 0.460 4.799 4.340 -0.001 0.000 0.288 146 L C 0.273 177.039 176.870 -0.173 0.000 1.046 146 L CA -0.020 54.711 54.840 -0.182 0.000 0.805 146 L CB 1.124 43.003 42.059 -0.301 0.000 1.193 146 L HN 0.581 nan 8.230 nan 0.000 0.426 147 K N 3.417 123.717 120.400 -0.166 0.000 2.138 147 K HA 0.562 4.881 4.320 -0.001 0.000 0.263 147 K C -1.240 175.204 176.600 -0.260 0.000 0.965 147 K CA -0.389 55.874 56.287 -0.041 0.000 0.868 147 K CB 1.335 33.910 32.500 0.126 0.000 1.083 147 K HN 0.200 nan 8.250 nan 0.000 0.443 148 F N 2.354 122.348 119.950 0.074 0.000 2.482 148 F HA 0.373 4.900 4.527 -0.001 0.000 0.331 148 F C -0.427 175.406 175.800 0.055 0.000 1.115 148 F CA -0.959 57.079 58.000 0.063 0.000 0.955 148 F CB 1.085 40.107 39.000 0.038 0.000 1.136 148 F HN 0.129 nan 8.300 nan 0.000 0.452 149 L N 5.350 126.698 121.223 0.209 0.000 2.433 149 L HA 0.428 4.767 4.340 -0.001 0.000 0.256 149 L C -2.558 174.394 176.870 0.136 0.000 1.063 149 L CA -1.609 53.311 54.840 0.133 0.000 0.922 149 L CB 0.778 42.883 42.059 0.075 0.000 1.238 149 L HN 0.283 nan 8.230 nan 0.000 0.466 150 P HA 0.161 nan 4.420 nan 0.000 0.268 150 P C -0.141 177.219 177.300 0.099 0.000 1.204 150 P CA 0.185 63.355 63.100 0.117 0.000 0.768 150 P CB 0.475 32.232 31.700 0.096 0.000 0.842 151 I N 0.890 121.521 120.570 0.101 0.000 2.925 151 I HA 0.405 4.574 4.170 -0.001 0.000 0.296 151 I C -2.573 173.611 176.117 0.112 0.000 1.413 151 I CA -2.676 58.684 61.300 0.100 0.000 0.932 151 I CB 1.205 39.256 38.000 0.085 0.000 1.873 151 I HN 0.050 nan 8.210 nan 0.000 0.619 152 P HA 0.224 nan 4.420 nan 0.000 0.269 152 P C -0.190 177.145 177.300 0.058 0.000 1.209 152 P CA 0.398 63.551 63.100 0.088 0.000 0.776 152 P CB 1.484 33.227 31.700 0.072 0.000 0.876 153 S N 0.803 116.473 115.700 -0.049 0.000 2.625 153 S HA 0.514 4.983 4.470 -0.001 0.000 0.271 153 S C -2.464 171.904 174.600 -0.387 0.000 1.161 153 S CA -1.324 56.662 58.200 -0.357 0.000 0.820 153 S CB 1.317 64.339 63.200 -0.298 0.000 1.137 153 S HN 0.062 nan 8.310 nan 0.000 0.470 154 P HA -0.078 nan 4.420 nan 0.000 0.214 154 P C 1.600 178.644 177.300 -0.427 0.000 1.163 154 P CA 1.346 64.212 63.100 -0.390 0.000 0.889 154 P CB -0.003 31.494 31.700 -0.339 0.000 0.790 155 R N -1.272 118.793 120.500 -0.725 0.000 2.092 155 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 155 R C 0.294 176.082 176.300 -0.854 0.000 1.119 155 R CA 1.136 56.671 56.100 -0.940 0.000 0.970 155 R CB -0.202 29.166 30.300 -1.554 0.000 0.864 155 R HN 0.191 nan 8.270 nan 0.000 0.440 156 W N 0.855 122.043 121.300 -0.187 0.000 2.433 156 W HA 0.326 4.985 4.660 -0.001 0.000 0.288 156 W C -2.142 174.349 176.519 -0.047 0.000 0.986 156 W CA -2.289 55.024 57.345 -0.053 0.000 1.680 156 W CB 1.427 30.876 29.460 -0.019 0.000 1.615 156 W HN 0.078 nan 8.180 nan 0.000 0.416 157 P HA -0.144 nan 4.420 nan 0.000 0.222 157 P C 1.450 178.820 177.300 0.117 0.000 1.147 157 P CA 1.621 64.759 63.100 0.063 0.000 0.790 157 P CB 0.224 31.932 31.700 0.014 0.000 0.780 158 A N 0.402 123.340 122.820 0.196 0.000 2.119 158 A HA 0.176 4.496 4.320 -0.001 0.000 0.217 158 A C 1.608 179.323 177.584 0.220 0.000 1.153 158 A CA 0.539 52.706 52.037 0.216 0.000 0.692 158 A CB -1.573 17.613 19.000 0.310 0.000 0.799 158 A HN 0.275 nan 8.150 nan 0.000 0.458 159 G N -0.037 108.906 108.800 0.238 0.000 2.093 159 G HA2 0.281 4.241 3.960 -0.001 0.000 0.257 159 G HA3 0.281 4.241 3.960 -0.001 0.000 0.257 159 G C -0.587 174.391 174.900 0.129 0.000 1.004 159 G CA 0.513 45.712 45.100 0.165 0.000 0.949 159 G HN 0.708 nan 8.290 nan 0.000 0.400 160 L N 3.604 124.900 121.223 0.121 0.000 2.464 160 L HA 0.603 4.943 4.340 -0.001 0.000 0.266 160 L C -0.647 176.301 176.870 0.131 0.000 0.965 160 L CA -0.723 54.204 54.840 0.145 0.000 0.833 160 L CB 1.931 44.102 42.059 0.187 0.000 1.296 160 L HN 0.497 nan 8.230 nan 0.000 0.405 161 C N 2.238 121.617 119.300 0.130 0.000 2.382 161 C HA 0.844 5.303 4.460 -0.001 0.000 0.327 161 C C 0.052 175.105 174.990 0.105 0.000 1.250 161 C CA -0.365 58.717 59.018 0.107 0.000 1.707 161 C CB 1.357 29.141 27.740 0.073 0.000 2.272 161 C HN 0.874 nan 8.230 nan 0.000 0.506 162 T N 2.526 117.132 114.554 0.086 0.000 2.823 162 T HA 0.474 4.824 4.350 -0.001 0.000 0.279 162 T C -1.217 173.558 174.700 0.124 0.000 0.998 162 T CA -0.232 61.826 62.100 -0.071 0.000 0.994 162 T CB 1.064 69.817 68.868 -0.192 0.000 0.960 162 T HN 0.589 nan 8.240 nan 0.000 0.448 163 Y N 2.371 122.592 120.300 -0.131 0.000 2.338 163 Y HA 0.393 4.942 4.550 -0.001 0.000 0.333 163 Y C -0.848 175.020 175.900 -0.054 0.000 0.968 163 Y CA -1.292 56.777 58.100 -0.052 0.000 1.123 163 Y CB 1.222 39.646 38.460 -0.060 0.000 1.165 163 Y HN 0.535 nan 8.280 nan 0.000 0.452 164 D N 5.303 125.460 120.400 -0.404 0.000 2.313 164 D HA 0.142 4.782 4.640 -0.001 0.000 0.239 164 D C 0.747 176.639 176.300 -0.679 0.000 1.142 164 D CA 0.190 53.979 54.000 -0.351 0.000 0.847 164 D CB 1.812 42.576 40.800 -0.060 0.000 1.082 164 D HN 0.558 nan 8.370 nan 0.000 0.480 165 V N 4.095 123.750 119.914 -0.431 0.000 2.407 165 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 165 V C 2.431 178.373 176.094 -0.252 0.000 1.055 165 V CA 1.880 63.998 62.300 -0.304 0.000 1.049 165 V CB -0.562 31.221 31.823 -0.066 0.000 0.662 165 V HN 0.579 nan 8.190 nan 0.000 0.455 166 Q N 1.465 121.111 119.800 -0.255 0.000 2.079 166 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 166 Q C 2.129 177.996 176.000 -0.220 0.000 0.974 166 Q CA 2.644 58.285 55.803 -0.271 0.000 0.840 166 Q CB -0.511 27.925 28.738 -0.503 0.000 0.898 166 Q HN 0.720 nan 8.270 nan 0.000 0.430 167 T N -3.469 110.962 114.554 -0.206 0.000 3.044 167 T HA 0.121 4.470 4.350 -0.001 0.000 0.250 167 T C 0.195 174.785 174.700 -0.183 0.000 1.081 167 T CA 0.330 62.347 62.100 -0.139 0.000 1.040 167 T CB -0.059 68.781 68.868 -0.045 0.000 0.962 167 T HN 0.470 nan 8.240 nan 0.000 0.506 168 Q N 0.529 120.139 119.800 -0.316 0.000 2.475 168 Q HA -0.125 4.214 4.340 -0.001 0.000 0.280 168 Q C -0.681 175.182 176.000 -0.229 0.000 1.234 168 Q CA 0.349 55.957 55.803 -0.326 0.000 0.873 168 Q CB -2.093 26.609 28.738 -0.061 0.000 1.256 168 Q HN 0.673 nan 8.270 nan 0.000 0.475 169 I N 1.009 121.376 120.570 -0.340 0.000 2.385 169 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 169 I C -0.029 175.880 176.117 -0.346 0.000 0.988 169 I CA -0.915 60.171 61.300 -0.357 0.000 1.265 169 I CB 1.039 38.732 38.000 -0.512 0.000 1.388 169 I HN 0.057 nan 8.210 nan 0.000 0.480 170 L N 7.943 129.039 121.223 -0.211 0.000 2.298 170 L HA 0.392 4.731 4.340 -0.001 0.000 0.284 170 L C -1.206 175.498 176.870 -0.277 0.000 1.013 170 L CA -0.162 54.651 54.840 -0.045 0.000 0.824 170 L CB 0.593 42.773 42.059 0.203 0.000 1.221 170 L HN 0.274 nan 8.230 nan 0.000 0.418 171 Y N 3.206 123.460 120.300 -0.078 0.000 2.452 171 Y HA 0.280 4.829 4.550 -0.001 0.000 0.348 171 Y C 1.494 177.353 175.900 -0.069 0.000 0.985 171 Y CA 0.037 58.044 58.100 -0.155 0.000 1.214 171 Y CB 0.925 39.260 38.460 -0.209 0.000 1.136 171 Y HN 0.716 nan 8.280 nan 0.000 0.523 172 T N -2.297 112.274 114.554 0.028 0.000 3.023 172 T HA 0.086 4.435 4.350 -0.001 0.000 0.253 172 T C 0.834 175.513 174.700 -0.035 0.000 1.038 172 T CA 0.395 62.490 62.100 -0.009 0.000 0.962 172 T CB 0.167 69.020 68.868 -0.026 0.000 1.018 172 T HN 0.668 nan 8.240 nan 0.000 0.521 173 D N 1.849 122.253 120.400 0.007 0.000 4.072 173 D HA -0.252 4.387 4.640 -0.001 0.000 0.146 173 D C 1.165 177.393 176.300 -0.120 0.000 0.777 173 D CA 1.867 55.847 54.000 -0.033 0.000 1.099 173 D CB -0.863 39.923 40.800 -0.023 0.000 0.497 173 D HN 0.275 nan 8.370 nan 0.000 0.483 174 K N 0.468 120.706 120.400 -0.270 0.000 2.217 174 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 174 K C 0.843 177.396 176.600 -0.079 0.000 1.051 174 K CA 0.298 56.424 56.287 -0.269 0.000 0.952 174 K CB -0.091 31.873 32.500 -0.893 0.000 0.736 174 K HN 0.445 nan 8.250 nan 0.000 0.453 175 I N 1.435 121.887 120.570 -0.196 0.000 2.692 175 I HA -0.076 4.093 4.170 -0.001 0.000 0.284 175 I C 0.731 176.686 176.117 -0.270 0.000 1.159 175 I CA 0.324 61.442 61.300 -0.304 0.000 1.423 175 I CB -0.643 36.968 38.000 -0.648 0.000 1.380 175 I HN 0.209 nan 8.210 nan 0.000 0.580 176 F N 1.804 121.727 119.950 -0.045 0.000 2.656 176 F HA -0.176 4.351 4.527 -0.001 0.000 0.381 176 F C 1.351 177.022 175.800 -0.214 0.000 0.603 176 F CA 0.840 58.688 58.000 -0.253 0.000 1.335 176 F CB -2.167 36.598 39.000 -0.391 0.000 1.836 176 F HN 0.626 nan 8.300 nan 0.000 0.290 177 G N -0.240 108.372 108.800 -0.314 0.000 2.588 177 G HA2 0.733 4.692 3.960 -0.001 0.000 0.278 177 G HA3 0.733 4.692 3.960 -0.001 0.000 0.278 177 G C -0.409 173.833 174.900 -1.097 0.000 1.307 177 G CA 0.202 44.891 45.100 -0.685 0.000 1.016 177 G HN 1.053 nan 8.290 nan 0.000 0.503 178 A N -1.201 121.178 122.820 -0.735 0.000 2.547 178 A HA 0.590 4.909 4.320 -0.001 0.000 0.297 178 A C -0.946 176.548 177.584 -0.150 0.000 1.056 178 A CA -0.689 51.156 52.037 -0.320 0.000 0.688 178 A CB 1.110 20.079 19.000 -0.051 0.000 1.282 178 A HN 0.706 nan 8.150 nan 0.000 0.400 179 H N 1.878 121.098 119.070 0.250 0.000 2.882 179 H HA 0.456 5.011 4.556 -0.001 0.000 0.258 179 H C -0.921 174.529 175.328 0.204 0.000 1.579 179 H CA 0.476 56.661 56.048 0.227 0.000 1.340 179 H CB 0.410 30.307 29.762 0.224 0.000 1.645 179 H HN 0.576 nan 8.280 nan 0.000 0.541 180 I N 1.629 122.325 120.570 0.211 0.000 2.644 180 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 180 I C -1.130 175.023 176.117 0.060 0.000 1.180 180 I CA -0.640 60.767 61.300 0.179 0.000 1.040 180 I CB 1.815 39.971 38.000 0.259 0.000 1.255 180 I HN 0.429 nan 8.210 nan 0.000 0.422 181 C N 6.724 126.009 119.300 -0.024 0.000 2.303 181 C HA 0.992 5.451 4.460 -0.001 0.000 0.326 181 C C 0.379 175.178 174.990 -0.318 0.000 1.285 181 C CA 0.337 59.175 59.018 -0.301 0.000 1.675 181 C CB -0.275 27.109 27.740 -0.593 0.000 2.289 181 C HN 0.986 nan 8.230 nan 0.000 0.512 182 G N 4.152 112.805 108.800 -0.245 0.000 2.721 182 G HA2 0.372 4.332 3.960 -0.001 0.000 0.296 182 G HA3 0.372 4.332 3.960 -0.001 0.000 0.296 182 G C -0.323 174.645 174.900 0.113 0.000 1.383 182 G CA -0.144 44.996 45.100 0.067 0.000 0.788 182 G HN 0.491 nan 8.290 nan 0.000 0.500 183 D N -0.111 120.448 120.400 0.264 0.000 2.271 183 D HA 0.071 4.710 4.640 -0.001 0.000 0.206 183 D C -0.015 176.373 176.300 0.147 0.000 0.967 183 D CA 0.573 54.705 54.000 0.220 0.000 0.867 183 D CB 0.213 41.151 40.800 0.229 0.000 0.960 183 D HN 0.268 nan 8.370 nan 0.000 0.509 184 D N 0.608 121.112 120.400 0.173 0.000 2.383 184 D HA 0.007 4.646 4.640 -0.001 0.000 0.252 184 D C 1.483 177.825 176.300 0.070 0.000 1.166 184 D CA -0.115 53.989 54.000 0.172 0.000 0.879 184 D CB 2.331 43.301 40.800 0.282 0.000 1.164 184 D HN -0.163 nan 8.370 nan 0.000 0.462 185 V N 2.211 122.131 119.914 0.010 0.000 2.488 185 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 185 V C 0.666 176.540 176.094 -0.367 0.000 1.046 185 V CA 1.166 63.333 62.300 -0.222 0.000 1.053 185 V CB -0.286 31.337 31.823 -0.335 0.000 0.679 185 V HN 0.367 nan 8.190 nan 0.000 0.458 186 F N 0.801 120.767 119.950 0.027 0.000 2.450 186 F HA 0.364 4.890 4.527 -0.001 0.000 0.328 186 F C 0.851 176.686 175.800 0.059 0.000 1.068 186 F CA -1.209 56.802 58.000 0.017 0.000 1.007 186 F CB 0.450 39.468 39.000 0.030 0.000 1.251 186 F HN 0.076 nan 8.300 nan 0.000 0.492 187 D N -0.727 119.824 120.400 0.251 0.000 2.676 187 D HA -0.003 4.636 4.640 -0.001 0.000 0.239 187 D C 0.391 176.965 176.300 0.457 0.000 1.213 187 D CA 0.122 54.282 54.000 0.266 0.000 0.835 187 D CB -0.533 40.336 40.800 0.115 0.000 1.009 187 D HN 0.342 nan 8.370 nan 0.000 0.479 188 D N 0.358 120.997 120.400 0.398 0.000 2.183 188 D HA -0.148 4.492 4.640 -0.001 0.000 0.203 188 D C 0.781 177.277 176.300 0.326 0.000 0.969 188 D CA 0.659 54.842 54.000 0.305 0.000 0.842 188 D CB -0.265 40.657 40.800 0.203 0.000 0.957 188 D HN 0.214 nan 8.370 nan 0.000 0.484 189 N N 2.009 120.879 118.700 0.283 0.000 3.178 189 N HA -0.052 4.688 4.740 -0.001 0.000 0.300 189 N C 1.296 176.786 175.510 -0.033 0.000 1.242 189 N CA -0.284 52.788 53.050 0.037 0.000 1.192 189 N CB -0.328 38.075 38.487 -0.139 0.000 1.463 189 N HN 0.333 nan 8.380 nan 0.000 0.539 190 W N 1.411 122.779 121.300 0.114 0.000 2.342 190 W HA -0.129 4.530 4.660 -0.001 0.000 0.297 190 W C 1.043 177.612 176.519 0.083 0.000 1.213 190 W CA 0.472 57.937 57.345 0.200 0.000 1.251 190 W CB -0.567 28.982 29.460 0.148 0.000 1.136 190 W HN 0.369 nan 8.180 nan 0.000 0.526 191 E N 1.445 121.059 120.200 -0.977 0.000 2.153 191 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 191 E C 2.435 178.766 176.600 -0.448 0.000 0.988 191 E CA 2.303 58.130 56.400 -0.955 0.000 0.811 191 E CB -0.147 28.904 29.700 -1.082 0.000 0.746 191 E HN 0.258 nan 8.360 nan 0.000 0.466 192 S N -0.960 114.440 115.700 -0.500 0.000 2.561 192 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 192 S C 1.083 175.436 174.600 -0.412 0.000 0.977 192 S CA 0.202 58.110 58.200 -0.486 0.000 0.926 192 S CB -0.088 62.745 63.200 -0.610 0.000 0.769 192 S HN 0.214 nan 8.310 nan 0.000 0.533 193 F N 0.897 120.880 119.950 0.055 0.000 2.724 193 F HA 0.522 5.049 4.527 -0.001 0.000 0.306 193 F C 2.027 177.929 175.800 0.170 0.000 1.100 193 F CA -1.116 56.956 58.000 0.119 0.000 1.255 193 F CB -0.151 38.936 39.000 0.144 0.000 1.072 193 F HN 0.039 nan 8.300 nan 0.000 0.589 194 K N 1.034 121.617 120.400 0.306 0.000 2.015 194 K HA -0.287 4.032 4.320 -0.001 0.000 0.216 194 K C 2.029 178.808 176.600 0.299 0.000 1.052 194 K CA 2.185 58.667 56.287 0.325 0.000 0.937 194 K CB -0.273 32.381 32.500 0.257 0.000 0.719 194 K HN 0.304 nan 8.250 nan 0.000 0.446 195 E N 0.477 120.800 120.200 0.205 0.000 2.097 195 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 195 E C 1.504 178.249 176.600 0.241 0.000 1.000 195 E CA 1.585 58.091 56.400 0.177 0.000 0.804 195 E CB 0.098 29.852 29.700 0.091 0.000 0.740 195 E HN 0.305 nan 8.360 nan 0.000 0.454 196 D N -0.166 120.397 120.400 0.273 0.000 2.224 196 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 196 D C 1.873 178.415 176.300 0.403 0.000 0.965 196 D CA 0.757 54.959 54.000 0.336 0.000 0.852 196 D CB 0.011 41.003 40.800 0.320 0.000 0.947 196 D HN 0.353 nan 8.370 nan 0.000 0.494 197 Q N 0.387 120.428 119.800 0.401 0.000 2.137 197 Q HA -0.049 4.290 4.340 -0.001 0.000 0.198 197 Q C 2.242 178.574 176.000 0.554 0.000 0.960 197 Q CA 0.535 56.618 55.803 0.467 0.000 0.847 197 Q CB 0.172 29.198 28.738 0.481 0.000 0.915 197 Q HN 0.125 nan 8.270 nan 0.000 0.448 198 R N -0.164 120.580 120.500 0.407 0.000 2.061 198 R HA -0.207 4.133 4.340 -0.001 0.000 0.230 198 R C 2.135 178.497 176.300 0.103 0.000 1.140 198 R CA 1.444 57.561 56.100 0.028 0.000 0.940 198 R CB -0.451 29.824 30.300 -0.042 0.000 0.839 198 R HN 0.207 nan 8.270 nan 0.000 0.429 199 Y N 0.228 120.578 120.300 0.084 0.000 2.139 199 Y HA -0.362 4.187 4.550 -0.001 0.000 0.282 199 Y C 2.067 178.050 175.900 0.137 0.000 1.179 199 Y CA 2.207 60.357 58.100 0.084 0.000 1.161 199 Y CB -0.666 37.859 38.460 0.109 0.000 0.970 199 Y HN 0.286 nan 8.280 nan 0.000 0.511 200 Y N -0.875 119.534 120.300 0.183 0.000 2.200 200 Y HA -0.282 4.267 4.550 -0.001 0.000 0.290 200 Y C 2.305 178.255 175.900 0.082 0.000 1.137 200 Y CA 1.866 60.045 58.100 0.133 0.000 1.163 200 Y CB -1.045 37.551 38.460 0.225 0.000 0.988 200 Y HN 0.198 nan 8.280 nan 0.000 0.518 201 F N 1.169 121.257 119.950 0.230 0.000 2.161 201 F HA -0.263 4.263 4.527 -0.001 0.000 0.300 201 F C 1.975 177.670 175.800 -0.176 0.000 1.089 201 F CA 2.011 60.026 58.000 0.025 0.000 1.282 201 F CB -0.491 38.502 39.000 -0.011 0.000 1.010 201 F HN 0.071 nan 8.300 nan 0.000 0.485 202 N N -0.171 118.495 118.700 -0.055 0.000 2.188 202 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 202 N C 1.994 177.315 175.510 -0.314 0.000 1.018 202 N CA 1.669 54.612 53.050 -0.179 0.000 0.858 202 N CB -0.958 37.414 38.487 -0.192 0.000 0.989 202 N HN 0.341 nan 8.380 nan 0.000 0.426 203 C N 0.666 119.732 119.300 -0.391 0.000 2.476 203 C HA 0.160 4.619 4.460 -0.001 0.000 0.278 203 C C 1.583 176.351 174.990 -0.371 0.000 1.274 203 C CA -0.054 58.720 59.018 -0.405 0.000 1.713 203 C CB -0.607 26.846 27.740 -0.479 0.000 2.039 203 C HN 0.229 nan 8.230 nan 0.000 0.484 207 P HA -0.045 nan 4.420 nan 0.000 0.230 207 P C -0.080 176.950 177.300 -0.450 0.000 1.158 207 P CA 1.042 63.842 63.100 -0.501 0.000 0.769 207 P CB -0.320 30.981 31.700 -0.664 0.000 0.807 208 H N -1.266 117.761 119.070 -0.073 0.000 2.467 208 H HA 0.466 5.021 4.556 -0.001 0.000 0.275 208 H C 1.568 176.961 175.328 0.109 0.000 1.131 208 H CA -0.236 55.832 56.048 0.033 0.000 0.989 208 H CB -0.019 29.734 29.762 -0.016 0.000 1.696 208 H HN 0.033 nan 8.280 nan 0.000 0.574 209 A N 1.727 124.620 122.820 0.122 0.000 1.927 209 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 209 A C 2.342 180.005 177.584 0.132 0.000 1.185 209 A CA 1.963 54.081 52.037 0.135 0.000 0.639 209 A CB -0.710 18.358 19.000 0.114 0.000 0.820 209 A HN 0.546 nan 8.150 nan 0.000 0.451 210 I N -4.455 116.161 120.570 0.078 0.000 2.546 210 I HA -0.160 4.009 4.170 -0.001 0.000 0.255 210 I C 2.156 178.218 176.117 -0.092 0.000 1.163 210 I CA 1.607 62.888 61.300 -0.031 0.000 1.457 210 I CB -0.719 37.212 38.000 -0.114 0.000 1.092 210 I HN 0.308 nan 8.210 nan 0.000 0.434 211 H N 1.238 120.363 119.070 0.091 0.000 2.403 211 H HA 0.038 4.594 4.556 -0.001 0.000 0.298 211 H C 2.642 178.031 175.328 0.103 0.000 1.059 211 H CA 1.627 57.728 56.048 0.088 0.000 1.363 211 H CB -0.068 29.743 29.762 0.082 0.000 1.410 211 H HN 0.303 nan 8.280 nan 0.000 0.528 212 V N 1.614 121.674 119.914 0.242 0.000 2.282 212 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 212 V C 2.218 178.426 176.094 0.190 0.000 1.057 212 V CA 1.965 64.394 62.300 0.215 0.000 1.032 212 V CB -0.482 31.488 31.823 0.245 0.000 0.645 212 V HN 0.428 nan 8.190 nan 0.000 0.447 213 E N 0.042 120.336 120.200 0.156 0.000 2.110 213 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 213 E C 2.319 178.972 176.600 0.089 0.000 0.988 213 E CA 1.252 57.723 56.400 0.118 0.000 0.804 213 E CB -0.348 29.401 29.700 0.080 0.000 0.745 213 E HN 0.624 nan 8.360 nan 0.000 0.458 214 A N 1.574 124.437 122.820 0.071 0.000 1.858 214 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 214 A C 2.438 180.069 177.584 0.079 0.000 1.190 214 A CA 1.687 53.758 52.037 0.057 0.000 0.617 214 A CB -0.801 18.223 19.000 0.039 0.000 0.827 214 A HN 0.295 nan 8.150 nan 0.000 0.443 215 A N -0.456 122.425 122.820 0.102 0.000 1.978 215 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 215 A C 2.172 179.811 177.584 0.091 0.000 1.170 215 A CA 1.615 53.705 52.037 0.089 0.000 0.636 215 A CB -0.605 18.442 19.000 0.079 0.000 0.810 215 A HN 0.490 nan 8.150 nan 0.000 0.448 216 L N -1.060 120.234 121.223 0.117 0.000 2.093 216 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 216 L C 2.745 179.671 176.870 0.095 0.000 1.085 216 L CA 1.464 56.388 54.840 0.140 0.000 0.755 216 L CB -0.347 41.816 42.059 0.174 0.000 0.904 216 L HN 0.464 nan 8.230 nan 0.000 0.435 217 E N 0.685 120.928 120.200 0.072 0.000 2.107 217 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 217 E C 2.030 178.651 176.600 0.034 0.000 0.982 217 E CA 0.949 57.377 56.400 0.046 0.000 0.809 217 E CB 0.187 29.909 29.700 0.038 0.000 0.756 217 E HN 0.381 nan 8.360 nan 0.000 0.459 218 K N 0.400 120.825 120.400 0.042 0.000 2.211 218 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 218 K C 2.175 178.784 176.600 0.014 0.000 1.047 218 K CA 1.526 57.832 56.287 0.032 0.000 0.935 218 K CB -0.196 32.331 32.500 0.046 0.000 0.728 218 K HN 0.326 nan 8.250 nan 0.000 0.452 219 I N -2.614 117.969 120.570 0.022 0.000 3.968 219 I HA 0.040 4.210 4.170 -0.001 0.000 0.328 219 I C 1.690 177.795 176.117 -0.021 0.000 1.290 219 I CA 0.068 61.365 61.300 -0.005 0.000 1.163 219 I CB 0.426 38.447 38.000 0.036 0.000 1.024 219 I HN -0.130 nan 8.210 nan 0.000 0.413 220 S N -0.036 115.664 115.700 -0.000 0.000 2.474 220 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 220 S C 1.379 175.958 174.600 -0.036 0.000 0.997 220 S CA 1.036 59.234 58.200 -0.004 0.000 0.949 220 S CB -0.516 62.691 63.200 0.011 0.000 0.766 220 S HN 0.462 nan 8.310 nan 0.000 0.517 221 D N 1.139 121.505 120.400 -0.056 0.000 2.347 221 D HA 0.239 4.878 4.640 -0.001 0.000 0.213 221 D C 0.297 176.527 176.300 -0.117 0.000 0.985 221 D CA 0.156 54.113 54.000 -0.071 0.000 0.879 221 D CB -0.018 40.745 40.800 -0.062 0.000 0.919 221 D HN 0.444 nan 8.370 nan 0.000 0.526 222 L N 1.047 122.164 121.223 -0.177 0.000 2.371 222 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 222 L C 0.737 177.505 176.870 -0.169 0.000 1.124 222 L CA -0.322 54.331 54.840 -0.312 0.000 0.816 222 L CB 0.918 42.623 42.059 -0.590 0.000 1.129 222 L HN -0.219 nan 8.230 nan 0.000 0.448 223 Q N 2.744 122.487 119.800 -0.094 0.000 2.361 223 Q HA 0.364 4.704 4.340 -0.001 0.000 0.250 223 Q C -1.424 174.635 176.000 0.099 0.000 1.023 223 Q CA -0.358 55.447 55.803 0.003 0.000 0.915 223 Q CB 1.025 29.782 28.738 0.031 0.000 1.238 223 Q HN 0.472 nan 8.270 nan 0.000 0.451 224 V N 5.217 125.147 119.914 0.026 0.000 2.495 224 V HA 0.350 4.469 4.120 -0.001 0.000 0.298 224 V C 0.510 176.549 176.094 -0.092 0.000 1.031 224 V CA -0.705 61.622 62.300 0.044 0.000 0.871 224 V CB 1.624 33.462 31.823 0.026 0.000 0.988 224 V HN 0.784 nan 8.190 nan 0.000 0.432 225 R N 2.523 122.967 120.500 -0.093 0.000 2.265 225 R HA 0.412 4.752 4.340 -0.001 0.000 0.194 225 R C -0.434 175.755 176.300 -0.184 0.000 0.931 225 R CA 0.252 56.269 56.100 -0.139 0.000 1.032 225 R CB 0.349 30.584 30.300 -0.108 0.000 0.980 225 R HN 0.515 nan 8.270 nan 0.000 0.497 226 L N -0.284 120.822 121.223 -0.195 0.000 2.611 226 L HA 0.333 4.672 4.340 -0.001 0.000 0.260 226 L C -1.879 174.902 176.870 -0.148 0.000 0.924 226 L CA -0.766 53.964 54.840 -0.183 0.000 0.901 226 L CB 1.455 43.464 42.059 -0.082 0.000 1.369 226 L HN -0.142 nan 8.230 nan 0.000 0.415 227 Y N 3.779 123.962 120.300 -0.195 0.000 2.477 227 Y HA 0.586 5.136 4.550 -0.001 0.000 0.349 227 Y C 0.764 176.545 175.900 -0.198 0.000 0.977 227 Y CA -0.815 57.158 58.100 -0.213 0.000 1.214 227 Y CB 1.094 39.406 38.460 -0.247 0.000 1.124 227 Y HN 0.673 nan 8.280 nan 0.000 0.521 228 A N 4.907 127.611 122.820 -0.193 0.000 2.915 228 A HA 0.468 4.787 4.320 -0.001 0.000 0.292 228 A C 0.308 177.840 177.584 -0.088 0.000 1.632 228 A CA -0.496 51.355 52.037 -0.309 0.000 1.337 228 A CB -1.237 17.137 19.000 -1.042 0.000 1.111 228 A HN 0.586 nan 8.150 nan 0.000 0.569 229 V N 0.554 120.503 119.914 0.058 0.000 3.083 229 V HA 0.667 4.786 4.120 -0.001 0.000 0.306 229 V C 1.248 177.384 176.094 0.071 0.000 1.077 229 V CA 0.293 62.623 62.300 0.050 0.000 1.073 229 V CB 0.975 32.804 31.823 0.010 0.000 1.081 229 V HN 0.606 nan 8.190 nan 0.000 0.474 230 G N 0.031 108.804 108.800 -0.044 0.000 2.464 230 G HA2 0.065 4.025 3.960 -0.001 0.000 0.217 230 G HA3 0.065 4.025 3.960 -0.001 0.000 0.217 230 G C 0.624 175.251 174.900 -0.454 0.000 1.138 230 G CA 0.262 45.234 45.100 -0.214 0.000 0.793 230 G HN 0.819 nan 8.290 nan 0.000 0.539 231 H N -0.622 118.390 119.070 -0.096 0.000 2.589 231 H HA 0.504 5.059 4.556 -0.001 0.000 0.351 231 H C 0.746 175.933 175.328 -0.236 0.000 1.074 231 H CA -0.122 55.824 56.048 -0.171 0.000 1.203 231 H CB 1.484 31.073 29.762 -0.289 0.000 1.558 231 H HN 0.454 nan 8.280 nan 0.000 0.522 232 G N 3.280 112.037 108.800 -0.071 0.000 2.632 232 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.224 232 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.224 232 G C -2.726 172.036 174.900 -0.230 0.000 1.341 232 G CA -0.934 44.069 45.100 -0.162 0.000 0.880 232 G HN 0.501 nan 8.290 nan 0.000 0.566 233 P HA 0.451 nan 4.420 nan 0.000 0.271 233 P C -0.101 177.048 177.300 -0.252 0.000 1.218 233 P CA -0.329 62.557 63.100 -0.357 0.000 0.780 233 P CB 0.682 32.011 31.700 -0.617 0.000 0.901 234 L N 2.558 123.651 121.223 -0.218 0.000 2.453 234 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 234 L C 0.464 177.351 176.870 0.028 0.000 1.182 234 L CA 0.187 54.965 54.840 -0.104 0.000 0.858 234 L CB 0.241 42.166 42.059 -0.223 0.000 1.120 234 L HN 0.140 nan 8.230 nan 0.000 0.474 235 V N 5.392 125.323 119.914 0.028 0.000 2.350 235 V HA 0.440 4.559 4.120 -0.001 0.000 0.276 235 V C 0.675 176.721 176.094 -0.079 0.000 1.028 235 V CA -0.262 62.033 62.300 -0.008 0.000 0.860 235 V CB 1.032 32.853 31.823 -0.003 0.000 0.990 235 V HN 0.842 nan 8.190 nan 0.000 0.453 236 R N 2.326 122.796 120.500 -0.051 0.000 3.749 236 R HA 0.087 4.426 4.340 -0.001 0.000 0.142 236 R C 1.913 178.136 176.300 -0.129 0.000 0.750 236 R CA 0.664 56.704 56.100 -0.100 0.000 1.004 236 R CB 0.174 30.462 30.300 -0.020 0.000 1.509 236 R HN 0.624 nan 8.270 nan 0.000 0.494 237 T N 0.363 114.887 114.554 -0.050 0.000 2.777 237 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 237 T C 1.347 175.969 174.700 -0.131 0.000 1.040 237 T CA 1.720 63.781 62.100 -0.065 0.000 1.141 237 T CB -0.092 68.808 68.868 0.053 0.000 0.868 237 T HN 0.138 nan 8.240 nan 0.000 0.444 238 S N 0.792 116.452 115.700 -0.067 0.000 2.605 238 S HA 0.300 4.769 4.470 -0.001 0.000 0.217 238 S C 1.627 176.130 174.600 -0.162 0.000 0.958 238 S CA -0.241 57.907 58.200 -0.087 0.000 0.919 238 S CB -0.199 63.057 63.200 0.093 0.000 0.780 238 S HN 0.314 nan 8.310 nan 0.000 0.507 239 L N 1.659 122.729 121.223 -0.254 0.000 1.963 239 L HA -0.196 4.143 4.340 -0.001 0.000 0.220 239 L C 1.946 178.602 176.870 -0.356 0.000 1.076 239 L CA 1.860 56.439 54.840 -0.436 0.000 0.772 239 L CB -0.319 41.376 42.059 -0.607 0.000 0.892 239 L HN 0.321 nan 8.230 nan 0.000 0.435 240 I N -0.435 119.961 120.570 -0.289 0.000 2.127 240 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 240 I C 2.756 178.763 176.117 -0.183 0.000 1.075 240 I CA 1.265 62.432 61.300 -0.221 0.000 1.334 240 I CB -0.799 37.085 38.000 -0.193 0.000 1.040 240 I HN 0.377 nan 8.210 nan 0.000 0.405 241 A N 0.844 123.549 122.820 -0.191 0.000 1.940 241 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 241 A C 2.287 179.786 177.584 -0.142 0.000 1.176 241 A CA 1.697 53.632 52.037 -0.170 0.000 0.631 241 A CB -0.802 18.078 19.000 -0.199 0.000 0.814 241 A HN 0.410 nan 8.150 nan 0.000 0.446 242 L N -0.316 120.842 121.223 -0.107 0.000 2.093 242 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 242 L C 2.420 179.275 176.870 -0.026 0.000 1.085 242 L CA 2.697 57.514 54.840 -0.039 0.000 0.755 242 L CB -0.889 41.176 42.059 0.009 0.000 0.904 242 L HN 0.363 nan 8.230 nan 0.000 0.435 243 T N -0.924 113.582 114.554 -0.081 0.000 2.833 243 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 243 T C 1.829 176.554 174.700 0.041 0.000 1.054 243 T CA 1.243 63.356 62.100 0.020 0.000 1.135 243 T CB -0.136 68.710 68.868 -0.037 0.000 0.869 243 T HN 0.371 nan 8.240 nan 0.000 0.466 244 Q N 0.367 120.124 119.800 -0.072 0.000 2.137 244 Q HA 0.171 4.510 4.340 -0.001 0.000 0.198 244 Q C 2.777 178.622 176.000 -0.259 0.000 0.960 244 Q CA 1.090 56.822 55.803 -0.118 0.000 0.847 244 Q CB -0.436 28.225 28.738 -0.127 0.000 0.915 244 Q HN 0.562 nan 8.270 nan 0.000 0.448 245 A N 0.159 122.725 122.820 -0.423 0.000 1.908 245 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 245 A C 1.848 178.766 177.584 -1.110 0.000 1.181 245 A CA 1.331 52.710 52.037 -1.097 0.000 0.627 245 A CB -0.842 17.350 19.000 -1.347 0.000 0.818 245 A HN 0.301 nan 8.150 nan 0.000 0.445 246 Y N -0.123 119.856 120.300 -0.534 0.000 2.145 246 Y HA -0.132 4.418 4.550 -0.001 0.000 0.286 246 Y C 2.971 178.846 175.900 -0.043 0.000 1.145 246 Y CA 0.771 58.806 58.100 -0.109 0.000 1.148 246 Y CB -0.829 37.801 38.460 0.284 0.000 0.981 246 Y HN 0.335 nan 8.280 nan 0.000 0.507 247 A N -0.069 122.805 122.820 0.089 0.000 1.902 247 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 247 A C 1.916 179.494 177.584 -0.009 0.000 1.181 247 A CA 2.118 54.191 52.037 0.060 0.000 0.623 247 A CB -0.700 18.322 19.000 0.037 0.000 0.818 247 A HN 0.385 nan 8.150 nan 0.000 0.443 248 D N -1.127 119.196 120.400 -0.129 0.000 2.103 248 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 248 D C 1.729 178.025 176.300 -0.007 0.000 0.978 248 D CA 0.859 54.795 54.000 -0.107 0.000 0.829 248 D CB -0.414 40.270 40.800 -0.194 0.000 0.981 248 D HN 0.657 nan 8.370 nan 0.000 0.464 249 W N 1.358 122.536 121.300 -0.203 0.000 2.392 249 W HA 0.013 4.672 4.660 -0.001 0.000 0.279 249 W C 2.282 178.753 176.519 -0.081 0.000 1.225 249 W CA 0.412 57.565 57.345 -0.321 0.000 1.233 249 W CB -1.156 27.708 29.460 -0.993 0.000 1.122 249 W HN -0.042 nan 8.180 nan 0.000 0.561 250 S N -0.154 115.673 115.700 0.211 0.000 2.421 250 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 250 S C 1.763 176.446 174.600 0.138 0.000 1.035 250 S CA 1.235 59.589 58.200 0.256 0.000 0.953 250 S CB -0.065 63.304 63.200 0.282 0.000 0.810 250 S HN 0.415 nan 8.310 nan 0.000 0.497 251 K N 1.962 122.418 120.400 0.093 0.000 2.288 251 K HA 0.187 4.507 4.320 -0.001 0.000 0.201 251 K C 1.891 178.517 176.600 0.043 0.000 1.048 251 K CA 1.082 57.400 56.287 0.053 0.000 0.956 251 K CB -0.234 32.287 32.500 0.035 0.000 0.746 251 K HN 0.223 nan 8.250 nan 0.000 0.461 252 A N 1.114 123.975 122.820 0.069 0.000 1.898 252 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 252 A C 2.106 179.714 177.584 0.041 0.000 1.183 252 A CA 1.159 53.232 52.037 0.060 0.000 0.622 252 A CB -0.455 18.604 19.000 0.098 0.000 0.824 252 A HN 0.385 nan 8.150 nan 0.000 0.444 253 Q N -0.046 119.799 119.800 0.074 0.000 2.364 253 Q HA -0.050 4.289 4.340 -0.001 0.000 0.207 253 Q C 1.851 177.849 176.000 -0.003 0.000 0.970 253 Q CA 1.306 57.141 55.803 0.052 0.000 0.888 253 Q CB -0.158 28.644 28.738 0.106 0.000 0.951 253 Q HN 0.669 nan 8.270 nan 0.000 0.469 254 K N -0.405 119.987 120.400 -0.014 0.000 2.057 254 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 254 K C 1.852 178.326 176.600 -0.211 0.000 1.050 254 K CA 1.137 57.382 56.287 -0.070 0.000 0.935 254 K CB -0.114 32.363 32.500 -0.038 0.000 0.715 254 K HN 0.238 nan 8.250 nan 0.000 0.439 255 L N 0.812 121.927 121.223 -0.180 0.000 2.046 255 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 255 L C 1.742 178.404 176.870 -0.346 0.000 1.077 255 L CA 1.145 55.828 54.840 -0.261 0.000 0.747 255 L CB -0.337 41.660 42.059 -0.104 0.000 0.896 255 L HN 0.048 nan 8.230 nan 0.000 0.432 256 E N -1.143 118.961 120.200 -0.159 0.000 2.526 256 E HA -0.015 4.335 4.350 -0.001 0.000 0.198 256 E C -0.124 176.486 176.600 0.016 0.000 1.091 256 E CA 0.052 56.423 56.400 -0.047 0.000 0.880 256 E CB -0.404 29.292 29.700 -0.007 0.000 0.873 256 E HN 0.364 nan 8.360 nan 0.000 0.527 257 H N 0.000 119.078 119.070 0.013 0.000 2.539 257 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 257 H CA 0.000 56.053 56.048 0.008 0.000 1.023 257 H CB 0.000 29.765 29.762 0.006 0.000 1.292 257 H HN 0.000 nan 8.280 nan 0.000 0.496