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 3ool_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKKERVNHL GNLVITWGAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.539 175.510 0.049 0.000 1.280 3 N CA 0.000 53.065 53.050 0.026 0.000 0.885 3 N CB 0.000 38.496 38.487 0.014 0.000 1.341 4 I N 0.217 120.843 120.570 0.093 0.000 2.465 4 I HA 0.295 4.459 4.170 -0.011 0.000 0.291 4 I C 0.299 176.517 176.117 0.168 0.000 1.014 4 I CA -0.851 60.522 61.300 0.121 0.000 1.093 4 I CB 1.876 39.963 38.000 0.145 0.000 1.267 4 I HN 0.319 nan 8.210 nan 0.000 0.431 5 K N 5.393 125.836 120.400 0.072 0.000 2.270 5 K HA 0.119 4.432 4.320 -0.011 0.000 0.276 5 K C 0.943 177.495 176.600 -0.080 0.000 1.023 5 K CA 0.039 56.349 56.287 0.038 0.000 0.955 5 K CB 1.082 33.586 32.500 0.007 0.000 0.975 5 K HN 0.567 nan 8.250 nan 0.000 0.471 6 K N 3.072 123.391 120.400 -0.135 0.000 2.063 6 K HA -0.230 4.084 4.320 -0.011 0.000 0.208 6 K C 1.406 177.852 176.600 -0.257 0.000 1.048 6 K CA 1.292 57.329 56.287 -0.417 0.000 0.928 6 K CB -0.002 32.372 32.500 -0.210 0.000 0.713 6 K HN 0.571 nan 8.250 nan 0.000 0.442 7 N N 1.168 119.796 118.700 -0.120 0.000 2.258 7 N HA -0.215 4.519 4.740 -0.011 0.000 0.187 7 N C 1.397 176.860 175.510 -0.077 0.000 1.012 7 N CA 1.411 54.416 53.050 -0.074 0.000 0.870 7 N CB 0.055 38.519 38.487 -0.037 0.000 0.977 7 N HN 0.432 nan 8.380 nan 0.000 0.434 8 Q N -0.293 119.450 119.800 -0.095 0.000 2.311 8 Q HA -0.028 4.305 4.340 -0.011 0.000 0.203 8 Q C 1.926 177.873 176.000 -0.089 0.000 0.954 8 Q CA 1.074 56.833 55.803 -0.072 0.000 0.885 8 Q CB 0.415 29.124 28.738 -0.048 0.000 0.963 8 Q HN 0.437 nan 8.270 nan 0.000 0.471 9 V N -3.159 116.660 119.914 -0.159 0.000 3.570 9 V HA 0.048 4.161 4.120 -0.011 0.000 0.257 9 V C 1.946 177.977 176.094 -0.105 0.000 1.272 9 V CA 0.397 62.609 62.300 -0.147 0.000 1.079 9 V CB -0.455 31.235 31.823 -0.221 0.000 0.829 9 V HN 0.293 nan 8.190 nan 0.000 0.454 10 M N 0.583 120.118 119.600 -0.110 0.000 2.530 10 M HA 0.039 4.513 4.480 -0.011 0.000 0.261 10 M C 0.782 177.086 176.300 0.008 0.000 1.067 10 M CA 2.128 57.405 55.300 -0.037 0.000 1.071 10 M CB -0.906 31.678 32.600 -0.027 0.000 1.405 10 M HN 0.417 nan 8.290 nan 0.000 0.478 11 N N 0.201 118.900 118.700 -0.002 0.000 2.299 11 N HA 0.441 5.175 4.740 -0.011 0.000 0.246 11 N C -0.782 174.734 175.510 0.010 0.000 1.254 11 N CA -0.203 52.856 53.050 0.015 0.000 0.879 11 N CB 0.804 39.301 38.487 0.017 0.000 1.214 11 N HN 0.234 nan 8.380 nan 0.000 0.510 12 L N -0.303 120.922 121.223 0.003 0.000 2.454 12 L HA 0.530 4.863 4.340 -0.011 0.000 0.256 12 L C 1.342 178.219 176.870 0.012 0.000 1.136 12 L CA -1.018 53.824 54.840 0.003 0.000 0.804 12 L CB 0.426 42.481 42.059 -0.006 0.000 1.181 12 L HN 0.093 nan 8.230 nan 0.000 0.469 13 G N -0.028 108.778 108.800 0.010 0.000 2.614 13 G HA2 0.164 4.118 3.960 -0.011 0.000 0.239 13 G HA3 0.164 4.118 3.960 -0.011 0.000 0.239 13 G C -1.929 172.981 174.900 0.016 0.000 1.240 13 G CA -0.749 44.359 45.100 0.013 0.000 0.842 13 G HN 0.478 nan 8.290 nan 0.000 0.584 14 P HA -0.100 nan 4.420 nan 0.000 0.216 14 P C 1.287 178.594 177.300 0.012 0.000 1.150 14 P CA 1.051 64.166 63.100 0.024 0.000 0.837 14 P CB 0.258 31.973 31.700 0.024 0.000 0.786 15 N N -1.380 117.324 118.700 0.007 0.000 2.268 15 N HA 0.039 4.773 4.740 -0.011 0.000 0.204 15 N C -0.201 175.309 175.510 0.000 0.000 1.124 15 N CA -0.052 52.998 53.050 0.001 0.000 0.838 15 N CB -0.348 38.139 38.487 0.000 0.000 0.994 15 N HN -0.141 nan 8.380 nan 0.000 0.489 16 S N 0.172 115.873 115.700 0.002 0.000 2.537 16 S HA 0.008 4.471 4.470 -0.011 0.000 0.286 16 S C 1.457 176.058 174.600 0.002 0.000 1.299 16 S CA -0.244 57.957 58.200 0.002 0.000 1.067 16 S CB 0.749 63.950 63.200 0.002 0.000 0.864 16 S HN 0.224 nan 8.310 nan 0.000 0.494 17 K N 4.432 124.833 120.400 0.003 0.000 2.097 17 K HA 0.026 4.339 4.320 -0.011 0.000 0.206 17 K C 1.780 178.387 176.600 0.012 0.000 1.049 17 K CA 1.630 57.919 56.287 0.005 0.000 0.933 17 K CB -0.476 32.027 32.500 0.004 0.000 0.717 17 K HN 0.768 nan 8.250 nan 0.000 0.442 18 L N 0.153 121.384 121.223 0.013 0.000 2.079 18 L HA -0.175 4.159 4.340 -0.011 0.000 0.210 18 L C 2.382 179.279 176.870 0.045 0.000 1.081 18 L CA 1.028 55.882 54.840 0.024 0.000 0.752 18 L CB -0.388 41.678 42.059 0.012 0.000 0.896 18 L HN 0.243 nan 8.230 nan 0.000 0.433 19 L N -0.209 121.029 121.223 0.026 0.000 2.027 19 L HA -0.240 4.093 4.340 -0.011 0.000 0.206 19 L C 2.641 179.534 176.870 0.038 0.000 1.074 19 L CA 1.581 56.442 54.840 0.035 0.000 0.745 19 L CB -0.167 41.890 42.059 -0.004 0.000 0.898 19 L HN 0.245 nan 8.230 nan 0.000 0.433 20 K N -0.359 120.044 120.400 0.005 0.000 2.147 20 K HA -0.196 4.117 4.320 -0.011 0.000 0.205 20 K C 1.856 178.458 176.600 0.004 0.000 1.049 20 K CA 1.442 57.722 56.287 -0.012 0.000 0.936 20 K CB -0.019 32.474 32.500 -0.013 0.000 0.722 20 K HN 0.457 nan 8.250 nan 0.000 0.446 21 E N -0.266 119.950 120.200 0.027 0.000 2.107 21 E HA -0.197 4.147 4.350 -0.011 0.000 0.191 21 E C 1.798 178.426 176.600 0.047 0.000 0.982 21 E CA 0.900 57.319 56.400 0.032 0.000 0.809 21 E CB -0.104 29.617 29.700 0.036 0.000 0.756 21 E HN 0.331 nan 8.360 nan 0.000 0.459 22 Y N 2.211 122.486 120.300 -0.042 0.000 2.181 22 Y HA -0.176 4.367 4.550 -0.011 0.000 0.288 22 Y C 1.880 177.749 175.900 -0.052 0.000 1.146 22 Y CA 1.494 59.565 58.100 -0.047 0.000 1.164 22 Y CB 0.110 38.537 38.460 -0.054 0.000 0.982 22 Y HN -0.196 nan 8.280 nan 0.000 0.515 23 K N -0.010 120.288 120.400 -0.169 0.000 2.097 23 K HA -0.141 4.173 4.320 -0.011 0.000 0.206 23 K C 2.269 178.884 176.600 0.025 0.000 1.049 23 K CA 1.543 57.730 56.287 -0.167 0.000 0.933 23 K CB -0.386 32.046 32.500 -0.113 0.000 0.717 23 K HN 0.504 nan 8.250 nan 0.000 0.442 24 S N 1.015 116.711 115.700 -0.006 0.000 2.447 24 S HA -0.145 4.319 4.470 -0.011 0.000 0.233 24 S C 1.841 176.444 174.600 0.005 0.000 1.006 24 S CA 0.761 58.978 58.200 0.028 0.000 0.957 24 S CB -0.131 63.071 63.200 0.004 0.000 0.773 24 S HN 0.308 nan 8.310 nan 0.000 0.507 25 Q N 0.032 119.784 119.800 -0.079 0.000 2.230 25 Q HA 0.169 4.503 4.340 -0.011 0.000 0.202 25 Q C -0.468 175.462 176.000 -0.117 0.000 0.963 25 Q CA 0.377 56.119 55.803 -0.102 0.000 0.866 25 Q CB -0.226 28.422 28.738 -0.150 0.000 0.931 25 Q HN 0.402 nan 8.270 nan 0.000 0.452 26 L N 0.542 121.665 121.223 -0.166 0.000 2.290 26 L HA 0.137 4.471 4.340 -0.011 0.000 0.284 26 L C 0.724 177.644 176.870 0.084 0.000 1.078 26 L CA 0.614 55.341 54.840 -0.189 0.000 0.815 26 L CB 0.759 42.484 42.059 -0.557 0.000 1.162 26 L HN 0.097 nan 8.230 nan 0.000 0.435 27 I N 0.404 121.038 120.570 0.107 0.000 3.136 27 I HA 0.196 4.359 4.170 -0.011 0.000 0.262 27 I C 0.395 176.634 176.117 0.204 0.000 1.132 27 I CA 0.205 61.610 61.300 0.175 0.000 1.450 27 I CB 0.337 38.387 38.000 0.084 0.000 1.315 27 I HN 0.544 nan 8.210 nan 0.000 0.460 28 E N 0.776 121.073 120.200 0.162 0.000 2.369 28 E HA 0.525 4.869 4.350 -0.011 0.000 0.270 28 E C -1.139 175.579 176.600 0.198 0.000 0.909 28 E CA -0.785 55.676 56.400 0.102 0.000 0.775 28 E CB 2.645 32.358 29.700 0.022 0.000 1.270 28 E HN 0.038 nan 8.360 nan 0.000 0.445 29 L N 2.534 123.765 121.223 0.013 0.000 2.485 29 L HA 0.082 4.416 4.340 -0.011 0.000 0.275 29 L C 0.544 177.476 176.870 0.103 0.000 1.207 29 L CA -0.339 54.541 54.840 0.065 0.000 0.855 29 L CB -0.325 41.668 42.059 -0.110 0.000 1.114 29 L HN 0.596 nan 8.230 nan 0.000 0.485 30 N N 1.679 120.463 118.700 0.138 0.000 2.354 30 N HA 0.002 4.736 4.740 -0.011 0.000 0.246 30 N C 0.696 176.251 175.510 0.075 0.000 1.285 30 N CA -0.417 52.678 53.050 0.075 0.000 0.925 30 N CB 0.666 39.185 38.487 0.054 0.000 1.174 30 N HN 0.575 nan 8.380 nan 0.000 0.478 31 I N -0.312 120.298 120.570 0.066 0.000 2.264 31 I HA -0.256 3.908 4.170 -0.011 0.000 0.248 31 I C 1.521 177.703 176.117 0.108 0.000 1.111 31 I CA 1.706 63.070 61.300 0.107 0.000 1.382 31 I CB -0.322 37.727 38.000 0.081 0.000 1.060 31 I HN 0.650 nan 8.210 nan 0.000 0.418 32 E N -0.105 120.117 120.200 0.036 0.000 2.107 32 E HA -0.209 4.134 4.350 -0.011 0.000 0.191 32 E C 2.200 178.725 176.600 -0.125 0.000 0.982 32 E CA 1.179 57.561 56.400 -0.031 0.000 0.809 32 E CB -0.246 29.433 29.700 -0.035 0.000 0.756 32 E HN 0.592 nan 8.360 nan 0.000 0.459 33 Q N -0.674 119.048 119.800 -0.130 0.000 2.167 33 Q HA -0.109 4.225 4.340 -0.011 0.000 0.202 33 Q C 1.819 177.847 176.000 0.046 0.000 0.970 33 Q CA 1.078 56.731 55.803 -0.251 0.000 0.855 33 Q CB -0.130 28.497 28.738 -0.185 0.000 0.911 33 Q HN 0.283 nan 8.270 nan 0.000 0.438 34 F N 1.649 121.580 119.950 -0.032 0.000 2.098 34 F HA -0.093 4.427 4.527 -0.012 0.000 0.294 34 F C 1.863 177.681 175.800 0.028 0.000 1.107 34 F CA 1.365 59.373 58.000 0.014 0.000 1.234 34 F CB 0.003 39.005 39.000 0.003 0.000 1.002 34 F HN -0.043 nan 8.300 nan 0.000 0.472 35 E N 0.404 120.553 120.200 -0.084 0.000 2.058 35 E HA -0.243 4.101 4.350 -0.011 0.000 0.194 35 E C 2.337 178.818 176.600 -0.199 0.000 0.997 35 E CA 1.257 57.552 56.400 -0.175 0.000 0.801 35 E CB -0.504 29.173 29.700 -0.039 0.000 0.746 35 E HN 0.501 nan 8.360 nan 0.000 0.450 36 A N 1.061 123.745 122.820 -0.227 0.000 1.972 36 A HA -0.089 4.225 4.320 -0.011 0.000 0.219 36 A C 2.403 179.895 177.584 -0.155 0.000 1.169 36 A CA 1.598 53.416 52.037 -0.365 0.000 0.635 36 A CB -1.037 17.442 19.000 -0.869 0.000 0.810 36 A HN 0.369 nan 8.150 nan 0.000 0.446 37 G N 0.400 109.172 108.800 -0.047 0.000 2.440 37 G HA2 -0.203 3.751 3.960 -0.011 0.000 0.218 37 G HA3 -0.203 3.751 3.960 -0.011 0.000 0.218 37 G C 1.403 176.258 174.900 -0.076 0.000 1.154 37 G CA 1.158 46.280 45.100 0.038 0.000 0.767 37 G HN 0.369 nan 8.290 nan 0.000 0.552 38 I N 1.896 122.365 120.570 -0.168 0.000 2.118 38 I HA -0.154 4.010 4.170 -0.011 0.000 0.241 38 I C 3.043 179.115 176.117 -0.074 0.000 1.070 38 I CA 1.640 62.893 61.300 -0.078 0.000 1.327 38 I CB -1.624 36.297 38.000 -0.130 0.000 1.034 38 I HN 0.246 nan 8.210 nan 0.000 0.405 39 G N 0.570 109.373 108.800 0.005 0.000 2.408 39 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.217 39 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.217 39 G C 1.881 176.881 174.900 0.167 0.000 1.150 39 G CA 0.295 45.473 45.100 0.130 0.000 0.776 39 G HN 0.315 nan 8.290 nan 0.000 0.542 40 L N -0.162 121.165 121.223 0.173 0.000 2.109 40 L HA 0.112 4.446 4.340 -0.011 0.000 0.207 40 L C 2.716 179.640 176.870 0.090 0.000 1.086 40 L CA 0.542 55.545 54.840 0.271 0.000 0.760 40 L CB -0.193 42.075 42.059 0.350 0.000 0.910 40 L HN 0.178 nan 8.230 nan 0.000 0.437 41 I N -0.624 119.851 120.570 -0.159 0.000 2.439 41 I HA -0.246 3.917 4.170 -0.011 0.000 0.251 41 I C 2.222 178.101 176.117 -0.397 0.000 1.139 41 I CA 0.907 61.962 61.300 -0.410 0.000 1.438 41 I CB -0.076 37.394 38.000 -0.882 0.000 1.085 41 I HN 0.190 nan 8.210 nan 0.000 0.427 42 L N 0.282 121.270 121.223 -0.392 0.000 2.201 42 L HA -0.074 4.260 4.340 -0.011 0.000 0.212 42 L C 2.029 178.899 176.870 -0.000 0.000 1.105 42 L CA 1.050 55.677 54.840 -0.356 0.000 0.775 42 L CB -0.707 40.711 42.059 -1.068 0.000 0.913 42 L HN 0.338 nan 8.230 nan 0.000 0.440 43 G N -1.013 107.864 108.800 0.129 0.000 2.992 43 G HA2 -0.034 3.920 3.960 -0.011 0.000 0.201 43 G HA3 -0.034 3.920 3.960 -0.011 0.000 0.201 43 G C 0.151 175.201 174.900 0.250 0.000 2.057 43 G CA -0.004 45.312 45.100 0.360 0.000 0.800 43 G HN 0.091 nan 8.290 nan 0.000 0.700 44 D N 0.974 121.553 120.400 0.299 0.000 2.368 44 D HA 0.451 5.085 4.640 -0.011 0.000 0.218 44 D C 0.710 176.992 176.300 -0.030 0.000 1.112 44 D CA -0.058 54.016 54.000 0.123 0.000 0.834 44 D CB 0.779 41.666 40.800 0.145 0.000 0.953 44 D HN 0.358 nan 8.370 nan 0.000 0.505 45 A N 0.647 123.499 122.820 0.053 0.000 2.306 45 A HA 0.442 4.755 4.320 -0.011 0.000 0.314 45 A C -1.174 176.359 177.584 -0.084 0.000 1.164 45 A CA -0.516 51.510 52.037 -0.018 0.000 0.822 45 A CB 0.728 19.783 19.000 0.093 0.000 1.130 45 A HN 0.122 nan 8.150 nan 0.000 0.496 46 Y N 3.054 123.150 120.300 -0.340 0.000 2.478 46 Y HA 0.548 5.092 4.550 -0.010 0.000 0.329 46 Y C -0.705 175.003 175.900 -0.321 0.000 0.967 46 Y CA -1.447 56.478 58.100 -0.291 0.000 1.255 46 Y CB 0.662 38.963 38.460 -0.264 0.000 1.103 46 Y HN 0.594 nan 8.280 nan 0.000 0.497 47 I N 8.472 128.778 120.570 -0.440 0.000 2.315 47 I HA 0.475 4.639 4.170 -0.011 0.000 0.291 47 I C -0.783 175.058 176.117 -0.461 0.000 1.006 47 I CA -0.360 60.666 61.300 -0.455 0.000 1.265 47 I CB 0.125 37.951 38.000 -0.291 0.000 1.387 47 I HN 0.771 nan 8.210 nan 0.000 0.475 48 R N 4.610 124.844 120.500 -0.442 0.000 2.725 48 R HA 0.665 4.999 4.340 -0.011 0.000 0.277 48 R C -1.627 174.485 176.300 -0.314 0.000 0.987 48 R CA -0.787 55.064 56.100 -0.414 0.000 0.901 48 R CB 1.805 31.618 30.300 -0.812 0.000 1.207 48 R HN 0.485 nan 8.270 nan 0.000 0.463 49 S N 0.244 115.675 115.700 -0.449 0.000 2.513 49 S HA 0.451 4.915 4.470 -0.011 0.000 0.299 49 S C 0.179 174.587 174.600 -0.320 0.000 1.087 49 S CA -0.825 56.983 58.200 -0.652 0.000 1.012 49 S CB 1.574 64.100 63.200 -1.124 0.000 1.044 49 S HN 0.730 nan 8.310 nan 0.000 0.485 50 R N 1.646 121.998 120.500 -0.247 0.000 2.221 50 R HA 0.157 4.490 4.340 -0.011 0.000 0.195 50 R C -0.041 176.183 176.300 -0.126 0.000 0.956 50 R CA 0.419 56.433 56.100 -0.144 0.000 1.064 50 R CB -0.430 29.808 30.300 -0.103 0.000 1.049 50 R HN 0.739 nan 8.270 nan 0.000 0.534 51 D N 0.626 120.935 120.400 -0.152 0.000 2.376 51 D HA 0.006 4.639 4.640 -0.011 0.000 0.268 51 D C 0.060 176.279 176.300 -0.135 0.000 1.252 51 D CA -0.289 53.638 54.000 -0.121 0.000 1.041 51 D CB 0.235 40.970 40.800 -0.108 0.000 1.109 51 D HN -0.272 nan 8.370 nan 0.000 0.552 52 E N -1.647 118.495 120.200 -0.096 0.000 2.304 52 E HA 0.406 4.750 4.350 -0.011 0.000 0.212 52 E C 0.607 177.168 176.600 -0.064 0.000 1.185 52 E CA 0.203 56.561 56.400 -0.070 0.000 1.326 52 E CB 0.012 29.691 29.700 -0.035 0.000 1.283 52 E HN 0.697 nan 8.360 nan 0.000 0.440 53 G N 0.431 109.139 108.800 -0.153 0.000 2.159 53 G HA2 -0.354 3.600 3.960 -0.011 0.000 0.227 53 G HA3 -0.354 3.600 3.960 -0.011 0.000 0.227 53 G C 1.061 175.957 174.900 -0.007 0.000 0.986 53 G CA 0.337 45.385 45.100 -0.086 0.000 0.651 53 G HN 0.359 nan 8.290 nan 0.000 0.523 54 K N 0.058 120.417 120.400 -0.068 0.000 2.057 54 K HA 0.128 4.442 4.320 -0.011 0.000 0.206 54 K C 1.495 178.095 176.600 -0.001 0.000 1.050 54 K CA 1.653 57.927 56.287 -0.022 0.000 0.935 54 K CB -0.081 32.395 32.500 -0.041 0.000 0.715 54 K HN 0.688 nan 8.250 nan 0.000 0.439 55 T N -2.486 112.025 114.554 -0.073 0.000 2.906 55 T HA 0.517 4.860 4.350 -0.011 0.000 0.295 55 T C -1.126 173.487 174.700 -0.145 0.000 1.075 55 T CA -0.944 61.160 62.100 0.007 0.000 1.005 55 T CB 1.290 70.171 68.868 0.022 0.000 1.136 55 T HN -0.046 nan 8.240 nan 0.000 0.498 56 Y N -0.243 120.088 120.300 0.051 0.000 2.545 56 Y HA 0.664 5.211 4.550 -0.005 0.000 0.348 56 Y C 0.553 176.347 175.900 -0.177 0.000 1.002 56 Y CA -0.884 57.180 58.100 -0.060 0.000 1.039 56 Y CB 1.987 40.418 38.460 -0.047 0.000 1.271 56 Y HN 1.241 nan 8.280 nan 0.000 0.467 57 C N 0.881 120.037 119.300 -0.240 0.000 2.913 57 C HA 0.868 5.322 4.460 -0.011 0.000 0.322 57 C C -0.767 173.792 174.990 -0.718 0.000 1.292 57 C CA -1.238 57.430 59.018 -0.583 0.000 1.649 57 C CB 1.176 28.704 27.740 -0.354 0.000 2.139 57 C HN 0.801 nan 8.230 nan 0.000 0.475 58 M N 1.923 120.963 119.600 -0.934 0.000 2.311 58 M HA 0.416 4.890 4.480 -0.011 0.000 0.325 58 M C -0.663 175.049 176.300 -0.979 0.000 1.061 58 M CA -0.032 54.688 55.300 -0.967 0.000 0.957 58 M CB 1.849 33.782 32.600 -1.113 0.000 1.646 58 M HN 0.768 nan 8.290 nan 0.000 0.434 59 Q N 2.603 121.918 119.800 -0.810 0.000 2.282 59 Q HA 0.661 4.995 4.340 -0.011 0.000 0.260 59 Q C -1.555 174.063 176.000 -0.637 0.000 0.964 59 Q CA -0.291 55.191 55.803 -0.535 0.000 0.880 59 Q CB 2.338 30.992 28.738 -0.140 0.000 1.286 59 Q HN 0.538 nan 8.270 nan 0.000 0.445 60 F N 0.518 120.404 119.950 -0.106 0.000 2.563 60 F HA 0.487 5.009 4.527 -0.008 0.000 0.316 60 F C -0.054 175.640 175.800 -0.177 0.000 1.076 60 F CA -0.790 57.078 58.000 -0.219 0.000 0.921 60 F CB 2.327 41.320 39.000 -0.012 0.000 1.209 60 F HN 0.462 nan 8.300 nan 0.000 0.462 61 E N 2.417 122.498 120.200 -0.199 0.000 2.311 61 E HA 0.315 4.659 4.350 -0.011 0.000 0.281 61 E C -2.181 174.288 176.600 -0.219 0.000 0.905 61 E CA -0.572 55.784 56.400 -0.073 0.000 0.778 61 E CB 1.600 31.249 29.700 -0.084 0.000 1.240 61 E HN 0.549 nan 8.360 nan 0.000 0.410 62 W N 3.912 125.355 121.300 0.238 0.000 3.296 62 W HA 0.236 4.890 4.660 -0.010 0.000 0.314 62 W C 0.578 177.277 176.519 0.299 0.000 1.238 62 W CA -0.660 56.837 57.345 0.254 0.000 1.193 62 W CB 2.011 31.632 29.460 0.268 0.000 1.383 62 W HN 0.669 nan 8.180 nan 0.000 0.545 63 K N 1.460 122.166 120.400 0.511 0.000 2.057 63 K HA -0.131 4.183 4.320 -0.011 0.000 0.206 63 K C 0.721 177.603 176.600 0.469 0.000 1.050 63 K CA 1.158 57.693 56.287 0.412 0.000 0.935 63 K CB -0.045 32.621 32.500 0.276 0.000 0.715 63 K HN 0.176 nan 8.250 nan 0.000 0.439 64 N N 1.876 120.818 118.700 0.405 0.000 2.406 64 N HA -0.059 4.675 4.740 -0.011 0.000 0.265 64 N C 0.347 175.954 175.510 0.162 0.000 1.203 64 N CA 0.353 53.553 53.050 0.249 0.000 0.945 64 N CB 1.186 39.790 38.487 0.194 0.000 1.165 64 N HN 0.212 nan 8.380 nan 0.000 0.485 65 K N 3.247 123.628 120.400 -0.033 0.000 2.097 65 K HA -0.077 4.237 4.320 -0.011 0.000 0.205 65 K C 1.522 177.978 176.600 -0.241 0.000 1.050 65 K CA 1.051 57.084 56.287 -0.424 0.000 0.938 65 K CB 0.065 31.967 32.500 -0.997 0.000 0.718 65 K HN 0.583 nan 8.250 nan 0.000 0.442 66 A N 0.455 123.202 122.820 -0.123 0.000 1.933 66 A HA -0.197 4.117 4.320 -0.011 0.000 0.218 66 A C 2.021 179.613 177.584 0.013 0.000 1.175 66 A CA 1.238 53.239 52.037 -0.060 0.000 0.628 66 A CB -0.780 18.201 19.000 -0.032 0.000 0.814 66 A HN 0.509 nan 8.150 nan 0.000 0.444 67 Y N -0.320 119.884 120.300 -0.160 0.000 2.145 67 Y HA -0.183 4.361 4.550 -0.010 0.000 0.286 67 Y C 2.289 178.020 175.900 -0.282 0.000 1.145 67 Y CA 1.972 59.915 58.100 -0.262 0.000 1.148 67 Y CB -0.609 37.585 38.460 -0.442 0.000 0.981 67 Y HN 0.342 nan 8.280 nan 0.000 0.507 68 M N 0.624 120.069 119.600 -0.258 0.000 2.082 68 M HA -0.244 4.230 4.480 -0.011 0.000 0.258 68 M C 1.585 177.813 176.300 -0.120 0.000 1.069 68 M CA 2.337 57.552 55.300 -0.142 0.000 1.102 68 M CB -0.704 31.984 32.600 0.146 0.000 1.336 68 M HN 0.175 nan 8.290 nan 0.000 0.404 69 D N -1.297 119.048 120.400 -0.092 0.000 2.104 69 D HA -0.219 4.415 4.640 -0.011 0.000 0.194 69 D C 1.996 178.283 176.300 -0.020 0.000 0.994 69 D CA 1.839 55.807 54.000 -0.054 0.000 0.830 69 D CB -0.593 40.169 40.800 -0.064 0.000 0.959 69 D HN 0.632 nan 8.370 nan 0.000 0.452 70 H N 0.171 119.185 119.070 -0.092 0.000 2.353 70 H HA -0.058 4.492 4.556 -0.010 0.000 0.300 70 H C 1.942 177.238 175.328 -0.053 0.000 1.090 70 H CA 1.488 57.512 56.048 -0.041 0.000 1.327 70 H CB -0.179 29.597 29.762 0.023 0.000 1.383 70 H HN -0.065 nan 8.280 nan 0.000 0.508 71 V N -0.735 119.065 119.914 -0.190 0.000 2.407 71 V HA -0.299 3.814 4.120 -0.011 0.000 0.248 71 V C 2.785 178.834 176.094 -0.075 0.000 1.055 71 V CA 1.641 63.809 62.300 -0.221 0.000 1.049 71 V CB -0.689 30.803 31.823 -0.553 0.000 0.662 71 V HN 0.657 nan 8.190 nan 0.000 0.455 72 C N -0.666 118.590 119.300 -0.074 0.000 2.425 72 C HA -0.100 4.354 4.460 -0.011 0.000 0.277 72 C C 2.618 177.641 174.990 0.055 0.000 1.280 72 C CA 0.843 59.888 59.018 0.044 0.000 1.744 72 C CB -0.945 26.825 27.740 0.050 0.000 1.989 72 C HN 0.554 nan 8.230 nan 0.000 0.491 73 L N 0.240 121.444 121.223 -0.030 0.000 2.109 73 L HA -0.005 4.329 4.340 -0.011 0.000 0.207 73 L C 2.219 179.036 176.870 -0.087 0.000 1.086 73 L CA 1.389 56.198 54.840 -0.051 0.000 0.760 73 L CB -0.779 41.231 42.059 -0.082 0.000 0.910 73 L HN 0.255 nan 8.230 nan 0.000 0.437 74 L N -1.173 119.940 121.223 -0.184 0.000 2.042 74 L HA -0.215 4.119 4.340 -0.011 0.000 0.210 74 L C 1.081 177.791 176.870 -0.266 0.000 1.076 74 L CA 1.841 56.513 54.840 -0.281 0.000 0.749 74 L CB -0.575 41.239 42.059 -0.408 0.000 0.893 74 L HN 0.313 nan 8.230 nan 0.000 0.432 75 Y N -0.803 119.543 120.300 0.076 0.000 2.746 75 Y HA 0.115 4.659 4.550 -0.010 0.000 0.312 75 Y C 1.626 177.672 175.900 0.244 0.000 1.117 75 Y CA -0.236 58.035 58.100 0.286 0.000 1.324 75 Y CB -0.376 38.280 38.460 0.327 0.000 1.173 75 Y HN 0.191 nan 8.280 nan 0.000 0.529 76 D N 1.238 121.745 120.400 0.178 0.000 2.126 76 D HA -0.275 4.358 4.640 -0.011 0.000 0.190 76 D C 2.102 178.450 176.300 0.080 0.000 1.001 76 D CA 2.011 56.074 54.000 0.104 0.000 0.841 76 D CB 0.075 40.897 40.800 0.036 0.000 0.949 76 D HN 0.598 nan 8.370 nan 0.000 0.446 77 Q N -1.024 118.743 119.800 -0.055 0.000 2.364 77 Q HA -0.154 4.180 4.340 -0.011 0.000 0.209 77 Q C 1.531 177.425 176.000 -0.177 0.000 0.977 77 Q CA 1.093 56.794 55.803 -0.170 0.000 0.885 77 Q CB -0.714 27.743 28.738 -0.468 0.000 0.941 77 Q HN 0.489 nan 8.270 nan 0.000 0.464 78 W N 0.675 122.017 121.300 0.070 0.000 3.211 78 W HA 0.344 4.997 4.660 -0.011 0.000 0.292 78 W C -0.058 176.196 176.519 -0.443 0.000 1.268 78 W CA -0.524 56.594 57.345 -0.378 0.000 1.702 78 W CB 0.873 30.272 29.460 -0.101 0.000 1.092 78 W HN -0.204 nan 8.180 nan 0.000 0.643 79 V N 2.040 122.038 119.914 0.140 0.000 2.350 79 V HA 0.113 4.227 4.120 -0.011 0.000 0.285 79 V C 0.590 176.794 176.094 0.185 0.000 1.014 79 V CA -0.496 61.899 62.300 0.157 0.000 0.831 79 V CB 1.569 33.509 31.823 0.194 0.000 1.000 79 V HN -0.104 nan 8.190 nan 0.000 0.433 80 L N 3.161 124.516 121.223 0.220 0.000 2.162 80 L HA 0.202 4.536 4.340 -0.011 0.000 0.205 80 L C 1.216 178.165 176.870 0.131 0.000 1.086 80 L CA 1.327 56.278 54.840 0.185 0.000 0.778 80 L CB -0.207 41.984 42.059 0.221 0.000 0.928 80 L HN 0.599 nan 8.230 nan 0.000 0.446 81 S N -0.899 114.887 115.700 0.143 0.000 2.549 81 S HA 0.551 5.014 4.470 -0.011 0.000 0.297 81 S C -2.228 172.457 174.600 0.141 0.000 1.115 81 S CA -1.014 57.267 58.200 0.135 0.000 1.059 81 S CB 1.680 64.966 63.200 0.144 0.000 1.046 81 S HN -0.050 nan 8.310 nan 0.000 0.506 82 P HA 0.248 nan 4.420 nan 0.000 0.271 82 P C -2.634 174.778 177.300 0.188 0.000 1.233 82 P CA -0.998 62.180 63.100 0.130 0.000 0.789 82 P CB -0.563 31.203 31.700 0.110 0.000 0.951 83 P HA 0.107 nan 4.420 nan 0.000 0.271 83 P C -0.770 176.788 177.300 0.430 0.000 1.220 83 P CA 0.384 63.667 63.100 0.305 0.000 0.768 83 P CB 0.149 32.001 31.700 0.254 0.000 0.848 84 H N 1.639 120.908 119.070 0.333 0.000 2.473 84 H HA 0.285 4.835 4.556 -0.010 0.000 0.327 84 H C 0.222 175.661 175.328 0.185 0.000 1.105 84 H CA -0.682 55.521 56.048 0.259 0.000 1.280 84 H CB 0.913 30.758 29.762 0.138 0.000 1.450 84 H HN 0.149 nan 8.280 nan 0.000 0.492 85 K N 3.854 124.103 120.400 -0.251 0.000 2.412 85 K HA 0.094 4.408 4.320 -0.011 0.000 0.281 85 K C -0.787 175.657 176.600 -0.261 0.000 1.027 85 K CA -0.067 55.829 56.287 -0.653 0.000 0.989 85 K CB 0.331 32.356 32.500 -0.791 0.000 0.935 85 K HN 0.595 nan 8.250 nan 0.000 0.475 86 K N 4.009 124.224 120.400 -0.309 0.000 2.425 86 K HA 0.191 4.504 4.320 -0.011 0.000 0.259 86 K C -1.011 175.484 176.600 -0.175 0.000 0.978 86 K CA -0.441 55.767 56.287 -0.133 0.000 0.883 86 K CB 1.637 34.100 32.500 -0.062 0.000 1.110 86 K HN 0.527 nan 8.250 nan 0.000 0.436 87 E N 3.299 123.425 120.200 -0.122 0.000 2.145 87 E HA 0.322 4.666 4.350 -0.011 0.000 0.270 87 E C -0.684 175.878 176.600 -0.064 0.000 0.906 87 E CA -0.595 55.741 56.400 -0.106 0.000 0.761 87 E CB 1.690 31.330 29.700 -0.101 0.000 1.116 87 E HN 0.296 nan 8.360 nan 0.000 0.408 88 R N 1.275 121.741 120.500 -0.057 0.000 2.795 88 R HA 0.515 4.849 4.340 -0.011 0.000 0.275 88 R C -1.048 175.231 176.300 -0.034 0.000 0.981 88 R CA -0.918 55.159 56.100 -0.039 0.000 0.917 88 R CB 2.150 32.429 30.300 -0.034 0.000 1.202 88 R HN 0.206 nan 8.270 nan 0.000 0.469 89 V N 2.182 122.081 119.914 -0.026 0.000 2.370 89 V HA 0.204 4.318 4.120 -0.011 0.000 0.283 89 V C 0.388 176.472 176.094 -0.017 0.000 1.023 89 V CA -0.745 61.541 62.300 -0.025 0.000 0.857 89 V CB 1.161 32.971 31.823 -0.022 0.000 0.985 89 V HN 0.718 nan 8.190 nan 0.000 0.443 90 N N 1.837 120.520 118.700 -0.029 0.000 2.267 90 N HA -0.016 4.718 4.740 -0.011 0.000 0.226 90 N C 1.275 176.775 175.510 -0.016 0.000 1.314 90 N CA 0.346 53.379 53.050 -0.028 0.000 0.887 90 N CB 0.414 38.848 38.487 -0.088 0.000 1.120 90 N HN 0.963 nan 8.380 nan 0.000 0.440 91 H N -0.319 118.739 119.070 -0.019 0.000 2.495 91 H HA 0.038 4.588 4.556 -0.011 0.000 0.287 91 H C 1.249 176.568 175.328 -0.015 0.000 1.033 91 H CA 1.159 57.196 56.048 -0.017 0.000 1.307 91 H CB -0.033 29.718 29.762 -0.017 0.000 1.401 91 H HN 0.437 nan 8.280 nan 0.000 0.555 92 L N -0.259 120.603 121.223 -0.601 0.000 2.558 92 L HA 0.288 4.622 4.340 -0.011 0.000 0.225 92 L C 1.740 178.499 176.870 -0.185 0.000 1.128 92 L CA 0.606 55.190 54.840 -0.427 0.000 0.868 92 L CB 0.315 42.107 42.059 -0.445 0.000 1.006 92 L HN 0.756 nan 8.230 nan 0.000 0.454 93 G N -0.776 107.945 108.800 -0.132 0.000 2.176 93 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.232 93 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.232 93 G C 0.088 174.948 174.900 -0.066 0.000 0.986 93 G CA -0.363 44.693 45.100 -0.074 0.000 0.643 93 G HN 0.298 nan 8.290 nan 0.000 0.522 94 N N 0.306 118.957 118.700 -0.082 0.000 2.529 94 N HA 0.480 5.214 4.740 -0.011 0.000 0.278 94 N C 0.099 175.580 175.510 -0.049 0.000 1.146 94 N CA -0.349 52.663 53.050 -0.063 0.000 0.980 94 N CB 1.675 40.121 38.487 -0.069 0.000 1.124 94 N HN 0.379 nan 8.380 nan 0.000 0.458 95 L N 2.211 123.409 121.223 -0.041 0.000 2.349 95 L HA 0.337 4.671 4.340 -0.011 0.000 0.275 95 L C -0.875 175.973 176.870 -0.038 0.000 1.115 95 L CA -0.175 54.642 54.840 -0.039 0.000 0.820 95 L CB 0.829 42.867 42.059 -0.036 0.000 1.135 95 L HN 0.228 nan 8.230 nan 0.000 0.445 96 V N 6.866 126.755 119.914 -0.041 0.000 2.443 96 V HA 0.450 4.564 4.120 -0.011 0.000 0.293 96 V C -0.041 176.017 176.094 -0.060 0.000 1.021 96 V CA -0.468 61.809 62.300 -0.038 0.000 0.848 96 V CB 1.390 33.197 31.823 -0.027 0.000 0.998 96 V HN 0.621 nan 8.190 nan 0.000 0.424 97 I N 3.635 124.166 120.570 -0.064 0.000 2.412 97 I HA 0.705 4.868 4.170 -0.011 0.000 0.296 97 I C 0.232 176.285 176.117 -0.107 0.000 0.987 97 I CA 0.011 61.231 61.300 -0.133 0.000 1.180 97 I CB 2.135 40.044 38.000 -0.150 0.000 1.340 97 I HN 0.637 nan 8.210 nan 0.000 0.455 98 T N 3.759 118.187 114.554 -0.210 0.000 2.792 98 T HA 0.540 4.884 4.350 -0.011 0.000 0.303 98 T C -2.247 172.297 174.700 -0.259 0.000 1.310 98 T CA -0.468 61.588 62.100 -0.073 0.000 1.007 98 T CB 1.100 69.983 68.868 0.025 0.000 1.335 98 T HN 0.423 nan 8.240 nan 0.000 0.504 99 W N 0.657 122.048 121.300 0.152 0.000 2.600 99 W HA 0.671 5.325 4.660 -0.011 0.000 0.325 99 W C 0.300 176.930 176.519 0.184 0.000 1.034 99 W CA -0.649 56.793 57.345 0.162 0.000 1.226 99 W CB 1.765 31.328 29.460 0.172 0.000 1.379 99 W HN 0.879 nan 8.180 nan 0.000 0.466 100 G N 1.072 110.090 108.800 0.362 0.000 2.416 100 G HA2 0.871 4.825 3.960 -0.011 0.000 0.329 100 G HA3 0.871 4.825 3.960 -0.011 0.000 0.329 100 G C -1.380 173.700 174.900 0.300 0.000 1.173 100 G CA -0.699 44.564 45.100 0.271 0.000 0.929 100 G HN 0.744 nan 8.290 nan 0.000 0.475 101 A N 1.726 124.714 122.820 0.279 0.000 2.612 101 A HA 0.864 5.177 4.320 -0.011 0.000 0.293 101 A C -1.202 176.525 177.584 0.238 0.000 1.075 101 A CA -0.687 51.517 52.037 0.279 0.000 0.680 101 A CB 2.241 21.437 19.000 0.327 0.000 1.279 101 A HN 1.143 nan 8.150 nan 0.000 0.411 102 Q N 0.029 119.932 119.800 0.171 0.000 2.391 102 Q HA 0.601 4.935 4.340 -0.011 0.000 0.279 102 Q C -0.597 175.419 176.000 0.026 0.000 1.028 102 Q CA -0.170 55.647 55.803 0.024 0.000 0.836 102 Q CB 0.930 29.637 28.738 -0.051 0.000 1.414 102 Q HN 1.266 nan 8.270 nan 0.000 0.397 103 T N -0.747 113.729 114.554 -0.130 0.000 2.882 103 T HA 0.584 4.928 4.350 -0.011 0.000 0.287 103 T C 0.504 175.134 174.700 -0.117 0.000 1.014 103 T CA -0.513 61.476 62.100 -0.185 0.000 1.049 103 T CB 0.050 68.657 68.868 -0.434 0.000 1.001 103 T HN 0.423 nan 8.240 nan 0.000 0.525 104 F N 0.014 120.067 119.950 0.173 0.000 2.440 104 F HA 0.456 4.976 4.527 -0.012 0.000 0.323 104 F C 0.762 176.651 175.800 0.148 0.000 1.192 104 F CA -1.775 56.323 58.000 0.162 0.000 1.252 104 F CB 0.109 39.260 39.000 0.251 0.000 1.214 104 F HN 0.825 nan 8.300 nan 0.000 0.578 105 K N 1.374 122.036 120.400 0.436 0.000 2.270 105 K HA 0.306 4.619 4.320 -0.011 0.000 0.276 105 K C -1.019 175.938 176.600 0.596 0.000 1.023 105 K CA -0.397 56.081 56.287 0.319 0.000 0.955 105 K CB 0.793 33.361 32.500 0.114 0.000 0.975 105 K HN 0.949 nan 8.250 nan 0.000 0.471 106 H N 1.376 120.731 119.070 0.475 0.000 3.112 106 H HA -0.036 4.516 4.556 -0.006 0.000 0.347 106 H C 0.165 175.681 175.328 0.314 0.000 1.188 106 H CA -0.376 55.947 56.048 0.459 0.000 1.240 106 H CB 1.973 32.140 29.762 0.676 0.000 1.920 106 H HN 0.888 nan 8.280 nan 0.000 0.535 107 Q N 2.062 121.898 119.800 0.060 0.000 2.291 107 Q HA -0.045 4.288 4.340 -0.011 0.000 0.206 107 Q C 1.368 177.483 176.000 0.191 0.000 0.976 107 Q CA 1.463 57.339 55.803 0.122 0.000 0.875 107 Q CB -0.023 28.716 28.738 0.002 0.000 0.927 107 Q HN 0.488 nan 8.270 nan 0.000 0.450 108 A N 0.676 123.695 122.820 0.332 0.000 2.019 108 A HA -0.090 4.224 4.320 -0.011 0.000 0.219 108 A C 1.411 178.807 177.584 -0.312 0.000 1.164 108 A CA 0.865 52.867 52.037 -0.059 0.000 0.644 108 A CB -0.649 18.161 19.000 -0.317 0.000 0.805 108 A HN 0.446 nan 8.150 nan 0.000 0.449 109 F N 0.387 120.304 119.950 -0.054 0.000 2.710 109 F HA -0.004 4.515 4.527 -0.014 0.000 0.298 109 F C 1.838 177.601 175.800 -0.061 0.000 1.137 109 F CA 0.578 58.523 58.000 -0.092 0.000 1.444 109 F CB -0.362 38.581 39.000 -0.094 0.000 1.111 109 F HN 0.179 nan 8.300 nan 0.000 0.580 110 N N 0.730 119.523 118.700 0.155 0.000 2.149 110 N HA -0.197 4.536 4.740 -0.011 0.000 0.188 110 N C 1.864 177.348 175.510 -0.043 0.000 1.019 110 N CA 1.059 54.143 53.050 0.055 0.000 0.857 110 N CB -0.367 38.200 38.487 0.135 0.000 0.997 110 N HN 0.245 nan 8.380 nan 0.000 0.426 111 K N 0.685 121.081 120.400 -0.008 0.000 2.074 111 K HA -0.079 4.235 4.320 -0.011 0.000 0.209 111 K C 1.880 178.535 176.600 0.091 0.000 1.048 111 K CA 0.962 57.249 56.287 0.000 0.000 0.926 111 K CB -0.157 32.306 32.500 -0.061 0.000 0.713 111 K HN 0.124 nan 8.250 nan 0.000 0.444 112 L N 0.013 121.320 121.223 0.140 0.000 2.027 112 L HA -0.147 4.186 4.340 -0.011 0.000 0.206 112 L C 2.570 179.484 176.870 0.074 0.000 1.074 112 L CA 1.227 56.170 54.840 0.172 0.000 0.745 112 L CB -0.460 41.691 42.059 0.154 0.000 0.898 112 L HN 0.283 nan 8.230 nan 0.000 0.433 113 A N 0.178 122.896 122.820 -0.170 0.000 1.933 113 A HA -0.236 4.077 4.320 -0.011 0.000 0.218 113 A C 1.945 179.392 177.584 -0.228 0.000 1.175 113 A CA 2.060 53.858 52.037 -0.397 0.000 0.628 113 A CB -0.888 17.289 19.000 -1.373 0.000 0.814 113 A HN 0.554 nan 8.150 nan 0.000 0.444 114 N N -0.209 118.380 118.700 -0.183 0.000 2.205 114 N HA -0.106 4.627 4.740 -0.011 0.000 0.186 114 N C 1.540 176.948 175.510 -0.171 0.000 1.015 114 N CA 1.124 54.098 53.050 -0.127 0.000 0.862 114 N CB -0.282 38.153 38.487 -0.086 0.000 0.986 114 N HN 0.449 nan 8.380 nan 0.000 0.429 115 L N -0.700 120.366 121.223 -0.261 0.000 2.093 115 L HA -0.106 4.228 4.340 -0.011 0.000 0.208 115 L C 1.210 177.680 176.870 -0.667 0.000 1.085 115 L CA 1.220 55.713 54.840 -0.579 0.000 0.755 115 L CB -0.097 41.406 42.059 -0.927 0.000 0.904 115 L HN 0.174 nan 8.230 nan 0.000 0.435 116 F N -1.492 118.368 119.950 -0.150 0.000 2.532 116 F HA 0.188 4.708 4.527 -0.013 0.000 0.278 116 F C 0.985 176.748 175.800 -0.062 0.000 0.975 116 F CA -0.457 57.485 58.000 -0.098 0.000 1.292 116 F CB 0.193 39.140 39.000 -0.088 0.000 1.112 116 F HN -0.284 nan 8.300 nan 0.000 0.703 117 I N 3.282 123.919 120.570 0.111 0.000 2.260 117 I HA 0.177 4.340 4.170 -0.011 0.000 0.297 117 I C -0.394 175.750 176.117 0.044 0.000 1.143 117 I CA -0.122 61.221 61.300 0.070 0.000 1.271 117 I CB -0.727 37.303 38.000 0.050 0.000 1.461 117 I HN -0.218 nan 8.210 nan 0.000 0.530 118 V N 6.177 126.118 119.914 0.044 0.000 2.483 118 V HA 0.342 4.455 4.120 -0.011 0.000 0.295 118 V C 0.737 176.858 176.094 0.045 0.000 1.035 118 V CA -0.858 61.461 62.300 0.032 0.000 0.896 118 V CB 1.401 33.230 31.823 0.008 0.000 0.986 118 V HN 0.708 nan 8.190 nan 0.000 0.447 119 N N 4.441 123.167 118.700 0.045 0.000 2.699 119 N HA -0.216 4.518 4.740 -0.011 0.000 0.256 119 N C 0.481 176.020 175.510 0.049 0.000 0.993 119 N CA 0.922 53.998 53.050 0.042 0.000 0.759 119 N CB -0.888 37.618 38.487 0.031 0.000 0.906 119 N HN 0.901 nan 8.380 nan 0.000 0.541 120 N N -0.832 117.908 118.700 0.066 0.000 2.714 120 N HA -0.222 4.512 4.740 -0.011 0.000 0.253 120 N C -0.431 175.118 175.510 0.066 0.000 1.024 120 N CA 1.504 54.596 53.050 0.070 0.000 0.726 120 N CB -0.399 38.117 38.487 0.049 0.000 0.908 120 N HN 0.688 nan 8.380 nan 0.000 0.542 121 K N 0.416 120.860 120.400 0.074 0.000 2.570 121 K HA 0.134 4.448 4.320 -0.011 0.000 0.256 121 K C -0.876 175.776 176.600 0.087 0.000 0.939 121 K CA -0.651 55.677 56.287 0.069 0.000 0.833 121 K CB 1.303 33.836 32.500 0.056 0.000 1.318 121 K HN 0.030 nan 8.250 nan 0.000 0.433 122 K N 3.708 124.162 120.400 0.091 0.000 2.278 122 K HA 0.093 4.407 4.320 -0.011 0.000 0.289 122 K C -0.530 176.175 176.600 0.175 0.000 1.080 122 K CA 0.274 56.638 56.287 0.128 0.000 0.934 122 K CB 0.218 32.771 32.500 0.089 0.000 1.093 122 K HN 0.704 nan 8.250 nan 0.000 0.459 123 T N 0.871 115.542 114.554 0.194 0.000 2.927 123 T HA 0.543 4.886 4.350 -0.011 0.000 0.286 123 T C -0.089 174.735 174.700 0.207 0.000 1.040 123 T CA -1.061 61.152 62.100 0.189 0.000 1.010 123 T CB 1.224 70.152 68.868 0.099 0.000 1.177 123 T HN 0.208 nan 8.240 nan 0.000 0.546 124 I N 2.572 123.212 120.570 0.117 0.000 2.406 124 I HA 0.450 4.613 4.170 -0.011 0.000 0.290 124 I C -2.156 173.906 176.117 -0.093 0.000 0.999 124 I CA -2.740 58.557 61.300 -0.005 0.000 1.124 124 I CB 1.107 39.065 38.000 -0.070 0.000 1.289 124 I HN 0.604 nan 8.210 nan 0.000 0.441 125 P HA 0.265 nan 4.420 nan 0.000 0.274 125 P C 0.460 177.648 177.300 -0.185 0.000 1.246 125 P CA -0.288 62.704 63.100 -0.180 0.000 0.795 125 P CB 1.242 32.811 31.700 -0.218 0.000 1.006 126 N N 1.115 119.681 118.700 -0.223 0.000 2.043 126 N HA -0.140 4.594 4.740 -0.011 0.000 0.193 126 N C 0.531 175.899 175.510 -0.238 0.000 1.037 126 N CA 1.408 54.234 53.050 -0.373 0.000 0.851 126 N CB -0.297 37.979 38.487 -0.352 0.000 1.027 126 N HN 0.353 nan 8.380 nan 0.000 0.422 127 N N 0.673 119.312 118.700 -0.102 0.000 2.538 127 N HA 0.052 4.786 4.740 -0.011 0.000 0.291 127 N C 0.776 176.314 175.510 0.047 0.000 1.323 127 N CA -0.158 52.880 53.050 -0.020 0.000 0.934 127 N CB 0.600 39.075 38.487 -0.020 0.000 1.255 127 N HN 0.191 nan 8.380 nan 0.000 0.509 128 L N 0.279 121.521 121.223 0.031 0.000 1.989 128 L HA -0.119 4.214 4.340 -0.011 0.000 0.211 128 L C 1.799 178.759 176.870 0.149 0.000 1.071 128 L CA 1.725 56.613 54.840 0.079 0.000 0.749 128 L CB -0.336 41.667 42.059 -0.094 0.000 0.890 128 L HN -0.017 nan 8.230 nan 0.000 0.431 129 V N -0.271 119.707 119.914 0.107 0.000 2.295 129 V HA -0.277 3.836 4.120 -0.011 0.000 0.246 129 V C 2.562 178.711 176.094 0.092 0.000 1.049 129 V CA 1.934 64.326 62.300 0.153 0.000 1.024 129 V CB -0.662 31.283 31.823 0.204 0.000 0.648 129 V HN 0.457 nan 8.190 nan 0.000 0.447 130 E N 0.720 120.941 120.200 0.035 0.000 2.070 130 E HA -0.189 4.155 4.350 -0.011 0.000 0.197 130 E C 1.915 178.464 176.600 -0.085 0.000 1.004 130 E CA 1.665 58.038 56.400 -0.044 0.000 0.805 130 E CB -0.266 29.414 29.700 -0.033 0.000 0.744 130 E HN 0.538 nan 8.360 nan 0.000 0.451 131 N N -1.653 116.988 118.700 -0.098 0.000 2.282 131 N HA 0.058 4.792 4.740 -0.011 0.000 0.185 131 N C 0.463 175.649 175.510 -0.539 0.000 1.099 131 N CA 0.515 53.364 53.050 -0.335 0.000 0.878 131 N CB 0.525 38.732 38.487 -0.467 0.000 0.993 131 N HN 0.262 nan 8.380 nan 0.000 0.481 132 Y N -0.476 119.835 120.300 0.019 0.000 2.640 132 Y HA 0.311 4.855 4.550 -0.009 0.000 0.274 132 Y C 0.335 176.265 175.900 0.051 0.000 1.164 132 Y CA -0.670 57.455 58.100 0.041 0.000 1.189 132 Y CB 0.490 38.947 38.460 -0.005 0.000 1.333 132 Y HN -0.157 nan 8.280 nan 0.000 0.494 133 L N 3.410 124.771 121.223 0.231 0.000 2.565 133 L HA 0.199 4.532 4.340 -0.011 0.000 0.275 133 L C 0.589 177.660 176.870 0.336 0.000 1.137 133 L CA 0.190 55.185 54.840 0.258 0.000 0.915 133 L CB -0.169 42.091 42.059 0.336 0.000 1.232 133 L HN 0.258 nan 8.230 nan 0.000 0.473 134 T N 2.073 116.764 114.554 0.229 0.000 2.862 134 T HA 0.471 4.815 4.350 -0.011 0.000 0.276 134 T C -1.799 172.962 174.700 0.102 0.000 0.974 134 T CA -1.670 60.561 62.100 0.218 0.000 0.966 134 T CB 0.934 69.859 68.868 0.094 0.000 1.072 134 T HN 0.329 nan 8.240 nan 0.000 0.538 135 P HA -0.065 nan 4.420 nan 0.000 0.216 135 P C 1.774 178.881 177.300 -0.321 0.000 1.150 135 P CA 1.009 64.000 63.100 -0.181 0.000 0.837 135 P CB -0.066 31.637 31.700 0.005 0.000 0.786 136 M N -0.807 118.457 119.600 -0.561 0.000 2.117 136 M HA -0.144 4.330 4.480 -0.011 0.000 0.262 136 M C 1.869 178.085 176.300 -0.139 0.000 1.065 136 M CA 1.828 56.651 55.300 -0.795 0.000 1.114 136 M CB -0.315 31.825 32.600 -0.767 0.000 1.361 136 M HN -0.159 nan 8.290 nan 0.000 0.408 137 S N 0.984 116.655 115.700 -0.049 0.000 2.359 137 S HA -0.175 4.289 4.470 -0.011 0.000 0.224 137 S C 1.668 176.409 174.600 0.235 0.000 1.035 137 S CA 1.509 59.767 58.200 0.097 0.000 1.018 137 S CB -0.648 62.601 63.200 0.082 0.000 0.876 137 S HN 0.494 nan 8.310 nan 0.000 0.448 138 L N 1.891 123.206 121.223 0.155 0.000 2.079 138 L HA -0.053 4.280 4.340 -0.011 0.000 0.210 138 L C 2.381 179.341 176.870 0.151 0.000 1.081 138 L CA 1.779 56.733 54.840 0.191 0.000 0.752 138 L CB -1.035 40.940 42.059 -0.140 0.000 0.896 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 A N -1.546 121.291 122.820 0.028 0.000 1.902 139 A HA -0.248 4.066 4.320 -0.011 0.000 0.217 139 A C 2.130 179.781 177.584 0.112 0.000 1.181 139 A CA 1.958 54.003 52.037 0.013 0.000 0.623 139 A CB -1.039 17.958 19.000 -0.005 0.000 0.818 139 A HN 0.534 nan 8.150 nan 0.000 0.443 140 Y N -2.606 117.815 120.300 0.201 0.000 2.314 140 Y HA -0.152 4.392 4.550 -0.010 0.000 0.293 140 Y C 2.179 178.322 175.900 0.404 0.000 1.129 140 Y CA 1.023 59.301 58.100 0.296 0.000 1.201 140 Y CB -0.366 38.251 38.460 0.262 0.000 0.999 140 Y HN 0.600 nan 8.280 nan 0.000 0.541 141 W N 0.293 121.783 121.300 0.317 0.000 2.354 141 W HA -0.303 4.352 4.660 -0.008 0.000 0.315 141 W C 2.236 178.912 176.519 0.262 0.000 1.206 141 W CA 1.445 58.955 57.345 0.275 0.000 1.290 141 W CB -1.361 28.243 29.460 0.240 0.000 1.152 141 W HN 0.175 nan 8.180 nan 0.000 0.489 142 F N 0.986 121.059 119.950 0.204 0.000 2.095 142 F HA -0.271 4.249 4.527 -0.011 0.000 0.298 142 F C 2.452 178.268 175.800 0.026 0.000 1.104 142 F CA 2.841 60.877 58.000 0.061 0.000 1.232 142 F CB -0.712 38.363 39.000 0.124 0.000 0.987 142 F HN -0.214 nan 8.300 nan 0.000 0.475 143 M N -0.055 119.517 119.600 -0.047 0.000 2.213 143 M HA -0.203 4.271 4.480 -0.011 0.000 0.263 143 M C 1.467 177.644 176.300 -0.205 0.000 1.062 143 M CA 1.695 56.781 55.300 -0.358 0.000 1.105 143 M CB -0.554 31.711 32.600 -0.558 0.000 1.385 143 M HN 0.140 nan 8.290 nan 0.000 0.417 144 D N 0.363 120.874 120.400 0.185 0.000 2.106 144 D HA -0.088 4.545 4.640 -0.011 0.000 0.203 144 D C 1.182 177.636 176.300 0.257 0.000 0.977 144 D CA 1.226 55.485 54.000 0.431 0.000 0.844 144 D CB -0.079 41.083 40.800 0.602 0.000 1.002 144 D HN 0.217 nan 8.370 nan 0.000 0.461 145 D N -0.786 119.729 120.400 0.193 0.000 2.441 145 D HA 0.205 4.839 4.640 -0.011 0.000 0.210 145 D C 0.771 177.032 176.300 -0.066 0.000 1.102 145 D CA 0.084 54.166 54.000 0.137 0.000 0.840 145 D CB 0.512 41.499 40.800 0.312 0.000 0.990 145 D HN 0.038 nan 8.370 nan 0.000 0.505 146 G N -0.594 108.012 108.800 -0.323 0.000 2.476 146 G HA2 0.581 4.535 3.960 -0.011 0.000 0.286 146 G HA3 0.581 4.535 3.960 -0.011 0.000 0.286 146 G C 0.263 174.880 174.900 -0.472 0.000 1.177 146 G CA 0.079 44.867 45.100 -0.519 0.000 0.870 146 G HN 0.215 nan 8.290 nan 0.000 0.528 147 G N -0.646 108.059 108.800 -0.158 0.000 2.428 147 G HA2 0.480 4.433 3.960 -0.011 0.000 0.304 147 G HA3 0.480 4.433 3.960 -0.011 0.000 0.304 147 G C -1.114 173.802 174.900 0.026 0.000 1.303 147 G CA -0.972 44.123 45.100 -0.007 0.000 0.825 147 G HN 0.656 nan 8.290 nan 0.000 0.484 148 K N -0.085 120.204 120.400 -0.185 0.000 2.118 148 K HA 0.226 4.540 4.320 -0.011 0.000 0.264 148 K C 0.393 176.834 176.600 -0.264 0.000 1.000 148 K CA -0.814 55.227 56.287 -0.410 0.000 0.929 148 K CB 2.005 33.970 32.500 -0.892 0.000 1.021 148 K HN 0.608 nan 8.250 nan 0.000 0.463 149 W N 2.048 123.192 121.300 -0.260 0.000 2.576 149 W HA 0.013 4.666 4.660 -0.011 0.000 0.275 149 W C -0.394 176.083 176.519 -0.070 0.000 1.241 149 W CA 0.789 58.094 57.345 -0.066 0.000 1.328 149 W CB 0.601 30.095 29.460 0.056 0.000 1.092 149 W HN 0.486 nan 8.180 nan 0.000 0.586 150 D N 0.175 120.479 120.400 -0.161 0.000 2.461 150 D HA 0.111 4.745 4.640 -0.011 0.000 0.240 150 D C -0.510 175.656 176.300 -0.223 0.000 1.094 150 D CA -0.568 53.326 54.000 -0.178 0.000 0.868 150 D CB 0.217 41.000 40.800 -0.028 0.000 1.062 150 D HN -0.044 nan 8.370 nan 0.000 0.530 151 Y N 1.295 121.559 120.300 -0.061 0.000 2.466 151 Y HA 0.152 4.696 4.550 -0.011 0.000 0.272 151 Y C 1.057 176.942 175.900 -0.025 0.000 1.169 151 Y CA -0.440 57.643 58.100 -0.027 0.000 1.285 151 Y CB 0.162 38.606 38.460 -0.027 0.000 1.078 151 Y HN 0.224 nan 8.280 nan 0.000 0.523 152 N N 2.257 120.999 118.700 0.071 0.000 2.412 152 N HA -0.088 4.646 4.740 -0.011 0.000 0.254 152 N C 0.110 175.639 175.510 0.031 0.000 1.232 152 N CA 0.310 53.383 53.050 0.039 0.000 0.880 152 N CB 0.557 39.049 38.487 0.009 0.000 1.076 152 N HN 0.236 nan 8.380 nan 0.000 0.458 153 K N 1.809 122.227 120.400 0.030 0.000 2.401 153 K HA -0.054 4.259 4.320 -0.011 0.000 0.278 153 K C 0.023 176.627 176.600 0.006 0.000 1.018 153 K CA 0.217 56.517 56.287 0.021 0.000 0.981 153 K CB 0.070 32.581 32.500 0.018 0.000 0.933 153 K HN 0.610 nan 8.250 nan 0.000 0.477 154 N N 1.129 119.829 118.700 -0.000 0.000 2.776 154 N HA -0.211 4.523 4.740 -0.011 0.000 0.249 154 N C -0.968 174.532 175.510 -0.016 0.000 1.111 154 N CA 0.361 53.406 53.050 -0.009 0.000 0.711 154 N CB -0.813 37.670 38.487 -0.006 0.000 1.065 154 N HN 0.506 nan 8.380 nan 0.000 0.556 155 S N -0.046 115.641 115.700 -0.021 0.000 2.580 155 S HA 0.295 4.759 4.470 -0.011 0.000 0.274 155 S C 1.538 176.111 174.600 -0.046 0.000 1.329 155 S CA 0.487 58.670 58.200 -0.028 0.000 1.036 155 S CB 1.131 64.310 63.200 -0.035 0.000 0.919 155 S HN 0.317 nan 8.310 nan 0.000 0.515 156 T N 1.043 115.574 114.554 -0.039 0.000 3.040 156 T HA 0.206 4.550 4.350 -0.011 0.000 0.250 156 T C 0.540 175.198 174.700 -0.071 0.000 1.058 156 T CA -0.339 61.727 62.100 -0.055 0.000 0.988 156 T CB -0.287 68.560 68.868 -0.035 0.000 0.993 156 T HN 0.471 nan 8.240 nan 0.000 0.519 157 N N 2.415 121.087 118.700 -0.047 0.000 2.442 157 N HA 0.132 4.866 4.740 -0.011 0.000 0.265 157 N C 0.335 175.778 175.510 -0.112 0.000 1.138 157 N CA -0.085 52.947 53.050 -0.029 0.000 0.956 157 N CB 0.897 39.427 38.487 0.072 0.000 1.067 157 N HN 0.206 nan 8.380 nan 0.000 0.474 158 K N 1.190 121.489 120.400 -0.169 0.000 2.440 158 K HA 0.157 4.470 4.320 -0.011 0.000 0.206 158 K C -0.053 176.422 176.600 -0.209 0.000 1.025 158 K CA -0.220 55.867 56.287 -0.333 0.000 1.135 158 K CB 0.102 32.274 32.500 -0.547 0.000 0.856 158 K HN 0.280 nan 8.250 nan 0.000 0.502 159 S N 1.905 117.516 115.700 -0.149 0.000 2.549 159 S HA 0.243 4.707 4.470 -0.011 0.000 0.279 159 S C 0.517 174.981 174.600 -0.226 0.000 1.321 159 S CA -0.241 57.790 58.200 -0.282 0.000 1.054 159 S CB 0.665 63.633 63.200 -0.387 0.000 0.899 159 S HN 0.098 nan 8.310 nan 0.000 0.497 160 I N 2.992 123.346 120.570 -0.360 0.000 2.498 160 I HA 0.443 4.606 4.170 -0.011 0.000 0.301 160 I C -0.008 175.951 176.117 -0.264 0.000 0.984 160 I CA -0.619 60.519 61.300 -0.269 0.000 1.204 160 I CB 1.358 39.071 38.000 -0.479 0.000 1.362 160 I HN 0.249 nan 8.210 nan 0.000 0.471 161 V N 6.231 126.100 119.914 -0.075 0.000 2.555 161 V HA 0.447 4.560 4.120 -0.011 0.000 0.302 161 V C -0.130 175.929 176.094 -0.057 0.000 1.038 161 V CA -0.633 61.664 62.300 -0.004 0.000 0.887 161 V CB 2.451 34.390 31.823 0.194 0.000 0.991 161 V HN 0.429 nan 8.190 nan 0.000 0.434 162 L N 4.603 125.767 121.223 -0.098 0.000 2.298 162 L HA 0.501 4.834 4.340 -0.011 0.000 0.284 162 L C 0.300 177.195 176.870 0.041 0.000 1.013 162 L CA -0.426 54.336 54.840 -0.132 0.000 0.824 162 L CB 1.232 43.047 42.059 -0.408 0.000 1.221 162 L HN 0.552 nan 8.230 nan 0.000 0.418 163 N N 2.429 121.187 118.700 0.097 0.000 2.671 163 N HA 0.032 4.766 4.740 -0.011 0.000 0.274 163 N C 0.590 176.244 175.510 0.241 0.000 1.188 163 N CA 0.045 53.188 53.050 0.154 0.000 1.065 163 N CB 0.776 39.339 38.487 0.125 0.000 1.415 163 N HN 0.601 nan 8.380 nan 0.000 0.511 164 T N -1.548 113.174 114.554 0.280 0.000 3.251 164 T HA 0.116 4.459 4.350 -0.011 0.000 0.259 164 T C 1.141 176.007 174.700 0.277 0.000 0.998 164 T CA -0.334 62.030 62.100 0.440 0.000 0.905 164 T CB 0.216 69.398 68.868 0.524 0.000 1.067 164 T HN 0.097 nan 8.240 nan 0.000 0.569 165 Q N 1.721 121.589 119.800 0.115 0.000 2.368 165 Q HA -0.056 4.278 4.340 -0.011 0.000 0.210 165 Q C 2.310 178.258 176.000 -0.085 0.000 0.982 165 Q CA 1.474 57.280 55.803 0.004 0.000 0.884 165 Q CB -0.238 28.503 28.738 0.004 0.000 0.933 165 Q HN 0.800 nan 8.270 nan 0.000 0.460 166 S N -1.230 114.357 115.700 -0.188 0.000 2.558 166 S HA 0.110 4.573 4.470 -0.011 0.000 0.217 166 S C 0.170 174.508 174.600 -0.438 0.000 0.975 166 S CA -0.397 57.593 58.200 -0.350 0.000 0.912 166 S CB 0.047 62.970 63.200 -0.462 0.000 0.776 166 S HN 0.123 nan 8.310 nan 0.000 0.526 167 F N 2.944 122.888 119.950 -0.011 0.000 2.399 167 F HA 0.467 4.988 4.527 -0.012 0.000 0.328 167 F C 1.281 177.042 175.800 -0.065 0.000 1.084 167 F CA -0.827 57.173 58.000 -0.000 0.000 1.053 167 F CB 0.924 39.956 39.000 0.052 0.000 1.209 167 F HN -0.009 nan 8.300 nan 0.000 0.502 168 T N -1.382 113.289 114.554 0.194 0.000 2.856 168 T HA 0.104 4.448 4.350 -0.011 0.000 0.306 168 T C 0.950 175.706 174.700 0.093 0.000 1.062 168 T CA -0.263 61.898 62.100 0.101 0.000 1.083 168 T CB 0.354 69.323 68.868 0.169 0.000 0.984 168 T HN 0.444 nan 8.240 nan 0.000 0.542 169 F N 0.224 120.261 119.950 0.145 0.000 2.161 169 F HA -0.025 4.495 4.527 -0.010 0.000 0.300 169 F C 2.756 178.622 175.800 0.110 0.000 1.089 169 F CA 1.873 59.946 58.000 0.123 0.000 1.282 169 F CB -0.283 38.771 39.000 0.090 0.000 1.010 169 F HN 0.799 nan 8.300 nan 0.000 0.485 170 E N 0.459 120.834 120.200 0.291 0.000 2.072 170 E HA -0.222 4.122 4.350 -0.011 0.000 0.191 170 E C 1.995 178.743 176.600 0.247 0.000 0.985 170 E CA 1.349 57.873 56.400 0.206 0.000 0.801 170 E CB -0.073 29.753 29.700 0.211 0.000 0.750 170 E HN 0.493 nan 8.360 nan 0.000 0.452 171 E N -0.192 120.163 120.200 0.259 0.000 2.077 171 E HA -0.167 4.177 4.350 -0.011 0.000 0.193 171 E C 2.158 178.867 176.600 0.182 0.000 0.989 171 E CA 1.348 57.890 56.400 0.237 0.000 0.800 171 E CB 0.156 29.970 29.700 0.190 0.000 0.746 171 E HN 0.162 nan 8.360 nan 0.000 0.452 172 V N 1.192 121.210 119.914 0.173 0.000 2.453 172 V HA -0.209 3.905 4.120 -0.011 0.000 0.247 172 V C 2.299 178.494 176.094 0.168 0.000 1.048 172 V CA 1.764 64.164 62.300 0.167 0.000 1.049 172 V CB -0.391 31.544 31.823 0.186 0.000 0.672 172 V HN 0.200 nan 8.190 nan 0.000 0.457 173 E N 0.286 120.568 120.200 0.137 0.000 2.085 173 E HA -0.250 4.094 4.350 -0.011 0.000 0.194 173 E C 1.983 178.595 176.600 0.018 0.000 0.994 173 E CA 1.915 58.344 56.400 0.048 0.000 0.801 173 E CB -0.567 29.103 29.700 -0.051 0.000 0.743 173 E HN 0.692 nan 8.360 nan 0.000 0.453 174 Y N 0.091 120.447 120.300 0.094 0.000 2.224 174 Y HA -0.130 4.414 4.550 -0.010 0.000 0.289 174 Y C 2.244 178.194 175.900 0.083 0.000 1.146 174 Y CA 1.121 59.264 58.100 0.073 0.000 1.182 174 Y CB -0.065 38.424 38.460 0.049 0.000 0.983 174 Y HN 0.047 nan 8.280 nan 0.000 0.524 175 L N -1.290 120.079 121.223 0.242 0.000 2.083 175 L HA -0.217 4.117 4.340 -0.011 0.000 0.209 175 L C 2.211 179.231 176.870 0.250 0.000 1.083 175 L CA 0.712 55.693 54.840 0.235 0.000 0.752 175 L CB -0.700 41.509 42.059 0.250 0.000 0.899 175 L HN 0.101 nan 8.230 nan 0.000 0.433 176 V N 0.044 120.079 119.914 0.203 0.000 2.307 176 V HA -0.303 3.810 4.120 -0.011 0.000 0.245 176 V C 2.564 178.749 176.094 0.152 0.000 1.045 176 V CA 1.849 64.251 62.300 0.171 0.000 1.024 176 V CB -0.488 31.425 31.823 0.149 0.000 0.651 176 V HN 0.422 nan 8.190 nan 0.000 0.449 177 K N 0.120 120.600 120.400 0.133 0.000 2.074 177 K HA -0.196 4.118 4.320 -0.011 0.000 0.209 177 K C 2.096 178.769 176.600 0.122 0.000 1.048 177 K CA 1.801 58.157 56.287 0.114 0.000 0.926 177 K CB -0.589 31.980 32.500 0.114 0.000 0.713 177 K HN 0.521 nan 8.250 nan 0.000 0.444 178 G N 0.806 109.697 108.800 0.151 0.000 2.404 178 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.215 178 G HA3 -0.202 3.752 3.960 -0.011 0.000 0.215 178 G C 1.317 176.299 174.900 0.137 0.000 1.174 178 G CA 0.461 45.638 45.100 0.128 0.000 0.780 178 G HN 0.149 nan 8.290 nan 0.000 0.537 179 L N 0.587 121.947 121.223 0.228 0.000 2.042 179 L HA -0.019 4.314 4.340 -0.011 0.000 0.210 179 L C 2.986 179.989 176.870 0.221 0.000 1.076 179 L CA 1.451 56.474 54.840 0.304 0.000 0.749 179 L CB -0.579 41.654 42.059 0.290 0.000 0.893 179 L HN 0.170 nan 8.230 nan 0.000 0.432 180 R N -0.945 119.645 120.500 0.149 0.000 2.075 180 R HA -0.104 4.230 4.340 -0.011 0.000 0.232 180 R C 1.938 178.282 176.300 0.072 0.000 1.126 180 R CA 1.378 57.545 56.100 0.111 0.000 0.963 180 R CB -0.360 29.997 30.300 0.095 0.000 0.858 180 R HN 0.408 nan 8.270 nan 0.000 0.435 181 N N 0.473 119.199 118.700 0.043 0.000 2.250 181 N HA -0.106 4.628 4.740 -0.011 0.000 0.181 181 N C 1.471 176.940 175.510 -0.068 0.000 1.017 181 N CA 1.045 54.094 53.050 -0.002 0.000 0.866 181 N CB 0.021 38.509 38.487 0.001 0.000 0.985 181 N HN 0.185 nan 8.380 nan 0.000 0.429 182 K N -0.538 119.768 120.400 -0.156 0.000 2.128 182 K HA 0.138 4.452 4.320 -0.011 0.000 0.202 182 K C 0.434 176.741 176.600 -0.487 0.000 1.050 182 K CA 0.682 56.714 56.287 -0.425 0.000 0.966 182 K CB 0.119 32.183 32.500 -0.726 0.000 0.759 182 K HN 0.062 nan 8.250 nan 0.000 0.454 183 F N 1.209 121.198 119.950 0.064 0.000 2.661 183 F HA 0.194 4.715 4.527 -0.011 0.000 0.306 183 F C -0.051 175.781 175.800 0.053 0.000 1.094 183 F CA -0.676 57.359 58.000 0.058 0.000 1.254 183 F CB 0.981 40.027 39.000 0.076 0.000 1.040 183 F HN -0.056 nan 8.300 nan 0.000 0.562 184 Q N 0.369 120.265 119.800 0.160 0.000 2.461 184 Q HA -0.213 4.121 4.340 -0.011 0.000 0.264 184 Q C -0.416 175.658 176.000 0.123 0.000 1.085 184 Q CA 0.695 56.567 55.803 0.114 0.000 1.006 184 Q CB -2.418 26.372 28.738 0.088 0.000 1.437 184 Q HN 0.510 nan 8.270 nan 0.000 0.514 185 L N 1.365 122.683 121.223 0.159 0.000 2.319 185 L HA 0.227 4.560 4.340 -0.011 0.000 0.280 185 L C 1.193 178.116 176.870 0.089 0.000 1.099 185 L CA -0.259 54.656 54.840 0.125 0.000 0.828 185 L CB 0.489 42.641 42.059 0.155 0.000 1.150 185 L HN 0.005 nan 8.230 nan 0.000 0.442 186 N N 4.264 123.001 118.700 0.061 0.000 2.466 186 N HA 0.120 4.854 4.740 -0.011 0.000 0.263 186 N C -0.898 174.651 175.510 0.064 0.000 1.178 186 N CA -0.229 52.865 53.050 0.073 0.000 0.983 186 N CB 0.252 38.780 38.487 0.069 0.000 1.331 186 N HN 0.698 nan 8.380 nan 0.000 0.500 187 C N 3.137 122.498 119.300 0.103 0.000 2.889 187 C HA 0.922 5.376 4.460 -0.011 0.000 0.307 187 C C -0.894 174.235 174.990 0.231 0.000 1.251 187 C CA -1.040 58.019 59.018 0.068 0.000 1.593 187 C CB 0.550 28.279 27.740 -0.019 0.000 2.104 187 C HN 0.610 nan 8.230 nan 0.000 0.476 188 Y N -1.041 119.303 120.300 0.072 0.000 2.705 188 Y HA 0.748 5.292 4.550 -0.011 0.000 0.332 188 Y C -1.041 174.908 175.900 0.081 0.000 1.221 188 Y CA -1.555 56.584 58.100 0.066 0.000 1.059 188 Y CB 0.234 38.717 38.460 0.038 0.000 1.298 188 Y HN 0.623 nan 8.280 nan 0.000 0.459 189 V N 2.599 122.657 119.914 0.241 0.000 2.614 189 V HA 0.325 4.438 4.120 -0.011 0.000 0.291 189 V C -0.012 176.180 176.094 0.164 0.000 1.049 189 V CA -0.360 62.050 62.300 0.182 0.000 1.038 189 V CB 0.662 32.629 31.823 0.238 0.000 0.980 189 V HN 0.733 nan 8.190 nan 0.000 0.481 190 K N 3.697 124.158 120.400 0.102 0.000 2.409 190 K HA 0.665 4.979 4.320 -0.011 0.000 0.252 190 K C -1.441 175.289 176.600 0.217 0.000 1.036 190 K CA -1.028 55.327 56.287 0.113 0.000 0.871 190 K CB 2.270 34.737 32.500 -0.054 0.000 1.374 190 K HN 0.346 nan 8.250 nan 0.000 0.459 191 I N 1.588 122.294 120.570 0.228 0.000 2.378 191 I HA 0.298 4.462 4.170 -0.011 0.000 0.291 191 I C -0.438 175.809 176.117 0.217 0.000 0.992 191 I CA -0.447 61.006 61.300 0.255 0.000 1.154 191 I CB 0.991 39.127 38.000 0.228 0.000 1.315 191 I HN 0.598 nan 8.210 nan 0.000 0.448 192 N N 6.597 125.411 118.700 0.190 0.000 2.430 192 N HA 0.137 4.871 4.740 -0.011 0.000 0.290 192 N C -0.538 175.039 175.510 0.112 0.000 1.063 192 N CA -0.359 52.775 53.050 0.141 0.000 0.883 192 N CB 1.330 39.898 38.487 0.135 0.000 1.465 192 N HN 0.418 nan 8.380 nan 0.000 0.493 193 K N 2.563 123.019 120.400 0.093 0.000 3.096 193 K HA -0.210 4.103 4.320 -0.011 0.000 0.266 193 K C -0.423 176.237 176.600 0.100 0.000 1.043 193 K CA 0.935 57.267 56.287 0.075 0.000 0.758 193 K CB -1.907 30.623 32.500 0.050 0.000 1.260 193 K HN 0.974 nan 8.250 nan 0.000 0.481 194 N N -0.796 117.991 118.700 0.145 0.000 2.708 194 N HA -0.240 4.493 4.740 -0.011 0.000 0.249 194 N C -0.516 175.174 175.510 0.300 0.000 1.097 194 N CA 1.721 54.906 53.050 0.226 0.000 0.710 194 N CB -0.353 38.234 38.487 0.168 0.000 1.032 194 N HN 0.501 nan 8.380 nan 0.000 0.551 195 K N -0.464 120.048 120.400 0.186 0.000 2.477 195 K HA 0.494 4.807 4.320 -0.011 0.000 0.255 195 K C -2.746 173.802 176.600 -0.086 0.000 0.952 195 K CA -1.909 54.331 56.287 -0.080 0.000 0.826 195 K CB 2.467 34.926 32.500 -0.068 0.000 1.331 195 K HN -0.209 nan 8.250 nan 0.000 0.437 196 P HA 0.274 nan 4.420 nan 0.000 0.285 196 P C -0.912 176.433 177.300 0.076 0.000 1.259 196 P CA -0.344 62.713 63.100 -0.071 0.000 0.794 196 P CB 0.523 32.098 31.700 -0.208 0.000 0.940 197 I N -0.214 120.443 120.570 0.146 0.000 3.002 197 I HA 0.596 4.760 4.170 -0.011 0.000 0.310 197 I C -0.518 175.672 176.117 0.122 0.000 1.087 197 I CA -1.779 59.611 61.300 0.150 0.000 1.017 197 I CB 2.204 40.309 38.000 0.175 0.000 1.226 197 I HN 0.087 nan 8.210 nan 0.000 0.443 198 I N 3.184 123.801 120.570 0.078 0.000 2.321 198 I HA 0.267 4.430 4.170 -0.011 0.000 0.291 198 I C -1.227 174.843 176.117 -0.077 0.000 0.998 198 I CA -0.618 60.684 61.300 0.003 0.000 1.227 198 I CB 1.283 39.269 38.000 -0.023 0.000 1.368 198 I HN 0.553 nan 8.210 nan 0.000 0.466 199 Y N 7.986 128.088 120.300 -0.329 0.000 2.353 199 Y HA 0.573 5.116 4.550 -0.011 0.000 0.340 199 Y C -0.596 175.020 175.900 -0.472 0.000 0.972 199 Y CA -0.551 57.246 58.100 -0.504 0.000 1.157 199 Y CB 0.799 38.737 38.460 -0.870 0.000 1.157 199 Y HN 0.391 nan 8.280 nan 0.000 0.495 200 I N 6.332 126.426 120.570 -0.795 0.000 2.330 200 I HA 0.166 4.330 4.170 -0.011 0.000 0.289 200 I C -0.166 175.454 176.117 -0.829 0.000 1.001 200 I CA -0.664 60.247 61.300 -0.649 0.000 1.193 200 I CB 1.083 38.742 38.000 -0.568 0.000 1.345 200 I HN 0.650 nan 8.210 nan 0.000 0.461 201 D N 3.351 123.411 120.400 -0.566 0.000 2.400 201 D HA -0.021 4.612 4.640 -0.011 0.000 0.238 201 D C 1.399 177.559 176.300 -0.233 0.000 1.157 201 D CA 0.290 54.055 54.000 -0.392 0.000 0.889 201 D CB 1.077 41.850 40.800 -0.045 0.000 1.199 201 D HN 0.588 nan 8.370 nan 0.000 0.436 202 S N 2.828 118.437 115.700 -0.150 0.000 2.442 202 S HA -0.246 4.218 4.470 -0.011 0.000 0.236 202 S C 1.986 176.587 174.600 0.002 0.000 1.007 202 S CA 0.584 58.742 58.200 -0.070 0.000 0.965 202 S CB -0.357 62.804 63.200 -0.064 0.000 0.773 202 S HN 0.673 nan 8.310 nan 0.000 0.504 203 M N 1.627 121.229 119.600 0.003 0.000 2.159 203 M HA -0.042 4.432 4.480 -0.011 0.000 0.263 203 M C 1.192 177.519 176.300 0.045 0.000 1.063 203 M CA 1.531 56.847 55.300 0.028 0.000 1.110 203 M CB -0.372 32.245 32.600 0.028 0.000 1.374 203 M HN 0.347 nan 8.290 nan 0.000 0.411 204 S N -0.456 115.261 115.700 0.029 0.000 2.631 204 S HA -0.031 4.433 4.470 -0.011 0.000 0.217 204 S C 1.048 175.685 174.600 0.062 0.000 0.958 204 S CA -0.285 57.938 58.200 0.037 0.000 0.920 204 S CB -0.428 62.778 63.200 0.010 0.000 0.776 204 S HN 0.563 nan 8.310 nan 0.000 0.517 205 Y N 2.686 122.962 120.300 -0.040 0.000 2.114 205 Y HA -0.190 4.354 4.550 -0.011 0.000 0.282 205 Y C 1.649 177.585 175.900 0.060 0.000 1.165 205 Y CA 1.539 59.624 58.100 -0.025 0.000 1.148 205 Y CB -0.411 38.002 38.460 -0.078 0.000 0.972 205 Y HN 0.199 nan 8.280 nan 0.000 0.504 206 L N -0.528 120.714 121.223 0.032 0.000 2.083 206 L HA -0.231 4.102 4.340 -0.011 0.000 0.209 206 L C 2.391 179.250 176.870 -0.019 0.000 1.083 206 L CA 1.394 56.232 54.840 -0.004 0.000 0.752 206 L CB -0.488 41.616 42.059 0.074 0.000 0.899 206 L HN 0.287 nan 8.230 nan 0.000 0.433 207 I N -1.284 119.289 120.570 0.005 0.000 2.202 207 I HA -0.322 3.842 4.170 -0.011 0.000 0.242 207 I C 2.382 178.478 176.117 -0.034 0.000 1.091 207 I CA 1.399 62.703 61.300 0.007 0.000 1.368 207 I CB -0.286 37.744 38.000 0.051 0.000 1.058 207 I HN 0.123 nan 8.210 nan 0.000 0.410 208 F N 0.599 120.431 119.950 -0.198 0.000 2.146 208 F HA -0.292 4.229 4.527 -0.011 0.000 0.298 208 F C 2.508 178.097 175.800 -0.352 0.000 1.096 208 F CA 1.535 59.367 58.000 -0.281 0.000 1.275 208 F CB -0.523 38.296 39.000 -0.302 0.000 1.008 208 F HN 0.057 nan 8.300 nan 0.000 0.480 209 Y N 1.289 121.306 120.300 -0.472 0.000 2.224 209 Y HA -0.217 4.327 4.550 -0.010 0.000 0.289 209 Y C 2.192 177.840 175.900 -0.419 0.000 1.146 209 Y CA 2.024 59.782 58.100 -0.570 0.000 1.182 209 Y CB -0.807 37.221 38.460 -0.719 0.000 0.983 209 Y HN 0.036 nan 8.280 nan 0.000 0.524 210 N N 0.365 118.848 118.700 -0.363 0.000 2.244 210 N HA -0.125 4.609 4.740 -0.011 0.000 0.183 210 N C 1.817 177.119 175.510 -0.346 0.000 1.016 210 N CA 1.456 54.298 53.050 -0.348 0.000 0.866 210 N CB -0.334 38.063 38.487 -0.150 0.000 0.980 210 N HN 0.427 nan 8.380 nan 0.000 0.430 211 L N 0.691 121.698 121.223 -0.360 0.000 2.109 211 L HA 0.003 4.336 4.340 -0.011 0.000 0.207 211 L C 2.116 178.810 176.870 -0.294 0.000 1.086 211 L CA 0.810 55.459 54.840 -0.318 0.000 0.760 211 L CB -0.244 41.554 42.059 -0.435 0.000 0.910 211 L HN 0.177 nan 8.230 nan 0.000 0.437 212 I N -3.886 116.398 120.570 -0.476 0.000 3.854 212 I HA 0.038 4.202 4.170 -0.011 0.000 0.312 212 I C 2.368 178.288 176.117 -0.328 0.000 1.273 212 I CA 0.227 61.316 61.300 -0.351 0.000 1.298 212 I CB -0.082 37.548 38.000 -0.617 0.000 1.071 212 I HN -0.046 nan 8.210 nan 0.000 0.428 213 K N 3.040 123.110 120.400 -0.551 0.000 2.074 213 K HA -0.078 4.236 4.320 -0.011 0.000 0.209 213 K C -0.632 175.695 176.600 -0.455 0.000 1.048 213 K CA 2.196 58.130 56.287 -0.589 0.000 0.926 213 K CB -1.906 30.085 32.500 -0.850 0.000 0.713 213 K HN 0.273 nan 8.250 nan 0.000 0.444 214 P HA -0.093 nan 4.420 nan 0.000 0.225 214 P C 0.205 177.063 177.300 -0.737 0.000 1.148 214 P CA 1.188 63.842 63.100 -0.744 0.000 0.779 214 P CB -0.042 30.987 31.700 -1.118 0.000 0.780 215 Y N -2.274 117.939 120.300 -0.144 0.000 2.426 215 Y HA 0.201 4.745 4.550 -0.010 0.000 0.249 215 Y C 0.942 176.716 175.900 -0.210 0.000 1.103 215 Y CA -0.980 57.065 58.100 -0.092 0.000 1.256 215 Y CB -0.429 38.025 38.460 -0.010 0.000 1.208 215 Y HN -0.199 nan 8.280 nan 0.000 0.519 216 L N 1.176 122.314 121.223 -0.142 0.000 2.418 216 L HA 0.451 4.784 4.340 -0.011 0.000 0.265 216 L C -0.135 176.598 176.870 -0.228 0.000 1.143 216 L CA -1.729 52.985 54.840 -0.211 0.000 0.809 216 L CB -0.034 41.928 42.059 -0.162 0.000 1.124 216 L HN 0.156 nan 8.230 nan 0.000 0.456 217 I N -2.049 118.359 120.570 -0.270 0.000 2.525 217 I HA 0.542 4.706 4.170 -0.011 0.000 0.301 217 I C -1.883 174.154 176.117 -0.133 0.000 0.992 217 I CA -2.108 59.047 61.300 -0.241 0.000 1.162 217 I CB 1.378 39.175 38.000 -0.337 0.000 1.332 217 I HN 0.336 nan 8.210 nan 0.000 0.458 218 P HA -0.260 nan 4.420 nan 0.000 0.217 218 P C 0.958 178.263 177.300 0.009 0.000 1.162 218 P CA 1.679 64.763 63.100 -0.027 0.000 0.901 218 P CB -0.130 31.557 31.700 -0.021 0.000 0.793 219 Q N -1.747 118.055 119.800 0.004 0.000 2.387 219 Q HA 0.047 4.380 4.340 -0.011 0.000 0.211 219 Q C 1.223 177.301 176.000 0.131 0.000 0.952 219 Q CA 0.723 56.566 55.803 0.068 0.000 0.957 219 Q CB -0.505 28.253 28.738 0.035 0.000 1.002 219 Q HN 0.284 nan 8.270 nan 0.000 0.502 220 M N -0.764 118.841 119.600 0.009 0.000 2.300 220 M HA 0.281 4.754 4.480 -0.011 0.000 0.313 220 M C 1.064 177.281 176.300 -0.139 0.000 0.988 220 M CA 0.212 55.434 55.300 -0.131 0.000 1.012 220 M CB 0.523 32.939 32.600 -0.306 0.000 1.586 220 M HN 0.086 nan 8.290 nan 0.000 0.562 221 M N -0.614 118.992 119.600 0.010 0.000 2.296 221 M HA -0.083 4.391 4.480 -0.011 0.000 0.265 221 M C 1.580 177.915 176.300 0.059 0.000 1.064 221 M CA 1.496 56.828 55.300 0.053 0.000 1.109 221 M CB -0.565 32.081 32.600 0.077 0.000 1.396 221 M HN 0.512 nan 8.290 nan 0.000 0.430 222 Y N -1.071 119.266 120.300 0.061 0.000 2.384 222 Y HA -0.162 4.382 4.550 -0.011 0.000 0.289 222 Y C 1.644 177.605 175.900 0.102 0.000 1.152 222 Y CA 1.305 59.445 58.100 0.066 0.000 1.258 222 Y CB -1.075 37.413 38.460 0.046 0.000 0.979 222 Y HN 0.108 nan 8.280 nan 0.000 0.549 223 K N 0.789 120.839 120.400 -0.583 0.000 2.217 223 K HA 0.053 4.367 4.320 -0.011 0.000 0.202 223 K C 0.330 176.994 176.600 0.106 0.000 1.051 223 K CA 0.390 56.472 56.287 -0.342 0.000 0.952 223 K CB -0.140 32.044 32.500 -0.526 0.000 0.736 223 K HN 0.303 nan 8.250 nan 0.000 0.453 224 L N 2.170 123.506 121.223 0.189 0.000 2.397 224 L HA 0.136 4.470 4.340 -0.011 0.000 0.271 224 L C -2.034 174.886 176.870 0.084 0.000 1.148 224 L CA -2.106 52.871 54.840 0.227 0.000 0.825 224 L CB 0.180 42.373 42.059 0.223 0.000 1.117 224 L HN -0.107 nan 8.230 nan 0.000 0.456 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.999 63.100 -0.168 0.000 0.800 225 P CB 0.000 31.500 31.700 -0.334 0.000 0.726