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 3eg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQRGLKNVFD EAILAALE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 2.610 122.429 119.800 0.031 0.000 2.288 2 Q HA 0.739 5.081 4.340 0.003 0.000 0.254 2 Q C -0.700 175.327 176.000 0.046 0.000 0.932 2 Q CA 0.105 55.931 55.803 0.038 0.000 0.902 2 Q CB 1.654 30.407 28.738 0.025 0.000 1.203 2 Q HN 0.752 nan 8.270 nan 0.000 0.415 3 T N -1.592 113.002 114.554 0.066 0.000 2.792 3 T HA 0.489 4.841 4.350 0.003 0.000 0.303 3 T C -0.274 174.483 174.700 0.094 0.000 1.310 3 T CA -0.877 61.273 62.100 0.084 0.000 1.007 3 T CB 0.510 69.443 68.868 0.108 0.000 1.335 3 T HN 0.416 nan 8.240 nan 0.000 0.504 4 I N 1.717 122.355 120.570 0.115 0.000 2.389 4 I HA 0.186 4.357 4.170 0.003 0.000 0.295 4 I C 0.766 176.950 176.117 0.112 0.000 1.117 4 I CA -0.208 61.157 61.300 0.107 0.000 1.317 4 I CB 0.288 38.366 38.000 0.129 0.000 1.431 4 I HN 0.474 nan 8.210 nan 0.000 0.521 5 K N 6.607 127.050 120.400 0.071 0.000 2.349 5 K HA 0.217 4.539 4.320 0.003 0.000 0.289 5 K C -0.900 175.696 176.600 -0.007 0.000 1.064 5 K CA -0.321 56.004 56.287 0.063 0.000 0.947 5 K CB 0.672 33.127 32.500 -0.075 0.000 1.007 5 K HN 0.668 nan 8.250 nan 0.000 0.478 6 C N 5.768 125.133 119.300 0.108 0.000 2.322 6 C HA 0.505 4.967 4.460 0.003 0.000 0.324 6 C C -0.753 174.316 174.990 0.132 0.000 1.249 6 C CA -0.616 58.446 59.018 0.072 0.000 1.453 6 C CB 0.144 27.989 27.740 0.174 0.000 2.145 6 C HN 0.587 nan 8.230 nan 0.000 0.466 7 V N 6.818 126.702 119.914 -0.050 0.000 2.472 7 V HA 0.516 4.638 4.120 0.003 0.000 0.290 7 V C -0.092 176.141 176.094 0.232 0.000 1.037 7 V CA -0.361 62.004 62.300 0.109 0.000 0.908 7 V CB 1.772 33.601 31.823 0.010 0.000 0.985 7 V HN 0.706 nan 8.190 nan 0.000 0.454 8 V N 5.843 125.910 119.914 0.256 0.000 2.384 8 V HA 0.641 4.763 4.120 0.003 0.000 0.287 8 V C -0.110 176.043 176.094 0.098 0.000 1.020 8 V CA -0.464 61.940 62.300 0.173 0.000 0.850 8 V CB 1.487 33.407 31.823 0.161 0.000 0.987 8 V HN 0.756 nan 8.190 nan 0.000 0.436 9 V N 1.785 121.676 119.914 -0.039 0.000 3.102 9 V HA 1.164 5.286 4.120 0.003 0.000 0.312 9 V C -0.011 175.658 176.094 -0.708 0.000 1.135 9 V CA -0.132 61.950 62.300 -0.363 0.000 1.022 9 V CB 1.728 33.334 31.823 -0.361 0.000 1.056 9 V HN 1.477 nan 8.190 nan 0.000 0.436 10 G N 0.810 108.792 108.800 -1.363 0.000 2.350 10 G HA2 0.346 4.308 3.960 0.003 0.000 0.305 10 G HA3 0.346 4.308 3.960 0.003 0.000 0.305 10 G C -1.564 173.084 174.900 -0.421 0.000 1.479 10 G CA -0.614 43.804 45.100 -1.136 0.000 0.949 10 G HN 0.977 nan 8.290 nan 0.000 0.651 11 D N -0.216 120.312 120.400 0.213 0.000 2.429 11 D HA 0.405 5.047 4.640 0.003 0.000 0.233 11 D C 1.397 177.832 176.300 0.224 0.000 1.202 11 D CA 1.459 55.698 54.000 0.399 0.000 0.879 11 D CB 0.405 41.418 40.800 0.356 0.000 1.212 11 D HN 0.780 nan 8.370 nan 0.000 0.465 12 G N -0.385 108.564 108.800 0.249 0.000 2.491 12 G HA2 0.361 4.323 3.960 0.003 0.000 0.238 12 G HA3 0.361 4.323 3.960 0.003 0.000 0.238 12 G C 0.605 175.584 174.900 0.131 0.000 1.277 12 G CA 0.088 45.319 45.100 0.219 0.000 0.851 12 G HN 0.991 nan 8.290 nan 0.000 0.573 13 A N 0.847 123.714 122.820 0.078 0.000 2.860 13 A HA -0.169 4.153 4.320 0.003 0.000 0.267 13 A C 1.678 179.253 177.584 -0.015 0.000 1.421 13 A CA 1.132 53.102 52.037 -0.113 0.000 0.831 13 A CB -1.745 17.101 19.000 -0.258 0.000 1.041 13 A HN 1.255 nan 8.150 nan 0.000 0.623 14 V N -1.527 118.414 119.914 0.046 0.000 2.725 14 V HA 0.393 4.515 4.120 0.003 0.000 0.247 14 V C 2.054 178.166 176.094 0.029 0.000 1.058 14 V CA 2.132 64.462 62.300 0.050 0.000 1.080 14 V CB 0.279 32.141 31.823 0.066 0.000 0.713 14 V HN 2.289 nan 8.190 nan 0.000 0.465 15 G N -0.212 108.611 108.800 0.038 0.000 2.147 15 G HA2 -0.167 3.795 3.960 0.003 0.000 0.128 15 G HA3 -0.167 3.795 3.960 0.003 0.000 0.128 15 G C 0.582 175.506 174.900 0.040 0.000 1.026 15 G CA 0.312 45.440 45.100 0.046 0.000 0.693 15 G HN 0.401 nan 8.290 nan 0.000 0.499 16 K N -0.109 120.316 120.400 0.040 0.000 2.002 16 K HA -0.016 4.306 4.320 0.003 0.000 0.209 16 K C 2.599 179.225 176.600 0.045 0.000 1.048 16 K CA 1.944 58.256 56.287 0.042 0.000 0.930 16 K CB -0.315 32.210 32.500 0.041 0.000 0.714 16 K HN 0.266 nan 8.250 nan 0.000 0.438 17 T N 0.936 115.517 114.554 0.045 0.000 2.708 17 T HA -0.182 4.169 4.350 0.003 0.000 0.266 17 T C 2.170 176.821 174.700 -0.081 0.000 1.037 17 T CA 1.362 63.466 62.100 0.007 0.000 1.146 17 T CB -0.536 68.355 68.868 0.038 0.000 0.865 17 T HN 0.295 nan 8.240 nan 0.000 0.435 18 C N 1.009 120.258 119.300 -0.085 0.000 2.413 18 C HA -0.006 4.456 4.460 0.003 0.000 0.276 18 C C 2.679 177.655 174.990 -0.023 0.000 1.248 18 C CA 0.382 59.301 59.018 -0.164 0.000 1.742 18 C CB -1.447 26.176 27.740 -0.196 0.000 2.017 18 C HN 0.564 nan 8.230 nan 0.000 0.481 19 L N 0.042 121.293 121.223 0.046 0.000 2.042 19 L HA -0.171 4.171 4.340 0.003 0.000 0.210 19 L C 2.329 179.278 176.870 0.131 0.000 1.076 19 L CA 1.648 56.560 54.840 0.120 0.000 0.749 19 L CB -0.299 41.824 42.059 0.106 0.000 0.893 19 L HN 0.195 nan 8.230 nan 0.000 0.432 20 L N -0.444 120.776 121.223 -0.006 0.000 2.044 20 L HA -0.153 4.189 4.340 0.003 0.000 0.205 20 L C 2.426 179.063 176.870 -0.389 0.000 1.075 20 L CA 1.380 56.095 54.840 -0.208 0.000 0.747 20 L CB -1.041 40.776 42.059 -0.404 0.000 0.903 20 L HN 0.209 nan 8.230 nan 0.000 0.435 21 I N -1.076 119.271 120.570 -0.371 0.000 2.142 21 I HA -0.264 3.908 4.170 0.003 0.000 0.240 21 I C 2.742 178.779 176.117 -0.133 0.000 1.078 21 I CA 1.524 62.652 61.300 -0.286 0.000 1.343 21 I CB -1.514 36.366 38.000 -0.201 0.000 1.046 21 I HN 0.273 nan 8.210 nan 0.000 0.405 22 S N 0.044 115.726 115.700 -0.030 0.000 2.370 22 S HA -0.263 4.209 4.470 0.003 0.000 0.226 22 S C 2.235 176.879 174.600 0.073 0.000 1.033 22 S CA 1.399 59.646 58.200 0.078 0.000 1.011 22 S CB -0.514 62.803 63.200 0.195 0.000 0.852 22 S HN 0.466 nan 8.310 nan 0.000 0.457 23 Y N 2.311 122.565 120.300 -0.076 0.000 2.220 23 Y HA -0.014 4.538 4.550 0.003 0.000 0.291 23 Y C 2.694 178.485 175.900 -0.182 0.000 1.129 23 Y CA 2.114 60.138 58.100 -0.127 0.000 1.161 23 Y CB -0.926 37.378 38.460 -0.259 0.000 0.997 23 Y HN 0.479 nan 8.280 nan 0.000 0.522 24 T N -5.060 109.268 114.554 -0.377 0.000 3.057 24 T HA 0.037 4.388 4.350 0.003 0.000 0.254 24 T C 1.561 176.109 174.700 -0.253 0.000 1.094 24 T CA 1.174 63.018 62.100 -0.426 0.000 1.088 24 T CB -0.248 68.445 68.868 -0.292 0.000 0.934 24 T HN 0.270 nan 8.240 nan 0.000 0.497 25 T N 0.677 115.126 114.554 -0.175 0.000 3.016 25 T HA 0.217 4.569 4.350 0.003 0.000 0.271 25 T C 0.306 174.964 174.700 -0.069 0.000 0.968 25 T CA 0.001 62.039 62.100 -0.103 0.000 0.891 25 T CB -0.354 68.474 68.868 -0.066 0.000 1.149 25 T HN 0.298 nan 8.240 nan 0.000 0.524 26 N N 1.442 120.106 118.700 -0.061 0.000 2.753 26 N HA -0.120 4.622 4.740 0.003 0.000 0.251 26 N C -0.607 174.918 175.510 0.024 0.000 1.097 26 N CA 1.115 54.157 53.050 -0.013 0.000 0.786 26 N CB -0.797 37.674 38.487 -0.026 0.000 1.137 26 N HN 0.576 nan 8.380 nan 0.000 0.566 27 K N -0.317 120.102 120.400 0.031 0.000 2.328 27 K HA 0.491 4.813 4.320 0.003 0.000 0.246 27 K C -0.786 175.888 176.600 0.123 0.000 0.955 27 K CA -0.633 55.694 56.287 0.067 0.000 0.817 27 K CB 1.690 34.208 32.500 0.030 0.000 1.208 27 K HN -0.001 nan 8.250 nan 0.000 0.432 28 F N 4.167 124.115 119.950 -0.003 0.000 2.403 28 F HA 0.308 4.838 4.527 0.003 0.000 0.355 28 F C -2.037 173.770 175.800 0.012 0.000 1.119 28 F CA -2.180 55.822 58.000 0.005 0.000 1.007 28 F CB 0.957 39.962 39.000 0.008 0.000 1.194 28 F HN 0.294 nan 8.300 nan 0.000 0.443 29 P HA 0.139 nan 4.420 nan 0.000 0.271 29 P C 0.066 177.240 177.300 -0.210 0.000 1.226 29 P CA -0.047 62.929 63.100 -0.205 0.000 0.765 29 P CB 1.433 33.009 31.700 -0.207 0.000 0.835 30 S N 1.776 117.488 115.700 0.020 0.000 2.362 30 S HA -0.078 4.394 4.470 0.003 0.000 0.221 30 S C 0.819 175.465 174.600 0.078 0.000 1.032 30 S CA 0.213 58.486 58.200 0.120 0.000 0.973 30 S CB -0.490 62.788 63.200 0.129 0.000 0.849 30 S HN 0.622 nan 8.310 nan 0.000 0.465 31 E N 0.698 120.925 120.200 0.046 0.000 2.398 31 E HA 0.069 4.421 4.350 0.003 0.000 0.263 31 E C -1.278 175.376 176.600 0.090 0.000 1.046 31 E CA -0.414 56.023 56.400 0.062 0.000 0.908 31 E CB 0.315 30.032 29.700 0.028 0.000 0.963 31 E HN 0.444 nan 8.360 nan 0.000 0.431 32 Y N 3.941 124.234 120.300 -0.012 0.000 2.328 32 Y HA 0.400 4.952 4.550 0.003 0.000 0.337 32 Y C -1.310 174.588 175.900 -0.004 0.000 1.008 32 Y CA -0.737 57.356 58.100 -0.013 0.000 1.129 32 Y CB 0.928 39.394 38.460 0.010 0.000 1.185 32 Y HN 0.168 nan 8.280 nan 0.000 0.476 33 V N 8.850 128.465 119.914 -0.499 0.000 2.482 33 V HA 0.364 4.486 4.120 0.003 0.000 0.295 33 V C -2.312 173.411 176.094 -0.619 0.000 1.026 33 V CA -1.930 60.066 62.300 -0.507 0.000 0.856 33 V CB 1.506 33.194 31.823 -0.223 0.000 1.001 33 V HN 0.741 nan 8.190 nan 0.000 0.424 34 P HA 0.214 nan 4.420 nan 0.000 0.267 34 P C 0.012 177.231 177.300 -0.136 0.000 1.205 34 P CA 0.124 63.023 63.100 -0.335 0.000 0.765 34 P CB 0.247 31.862 31.700 -0.142 0.000 0.828 35 T N -0.582 113.942 114.554 -0.050 0.000 2.845 35 T HA 0.287 4.639 4.350 0.003 0.000 0.288 35 T C 1.300 175.945 174.700 -0.091 0.000 0.980 35 T CA -0.689 61.374 62.100 -0.061 0.000 1.071 35 T CB 1.019 69.884 68.868 -0.005 0.000 0.941 35 T HN 0.204 nan 8.240 nan 0.000 0.487 36 V N 0.228 120.008 119.914 -0.224 0.000 2.278 36 V HA 0.440 4.562 4.120 0.003 0.000 0.238 36 V C 0.286 176.325 176.094 -0.092 0.000 1.039 36 V CA 0.364 62.425 62.300 -0.398 0.000 1.017 36 V CB -1.134 30.349 31.823 -0.567 0.000 0.657 36 V HN 0.987 nan 8.190 nan 0.000 0.462 37 F N -1.420 118.426 119.950 -0.173 0.000 2.654 37 F HA 0.834 5.363 4.527 0.004 0.000 0.314 37 F C -1.709 174.026 175.800 -0.109 0.000 1.116 37 F CA -1.147 56.798 58.000 -0.092 0.000 1.017 37 F CB 0.941 39.904 39.000 -0.063 0.000 1.285 37 F HN 0.043 nan 8.300 nan 0.000 0.448 38 D N 1.976 122.384 120.400 0.013 0.000 2.756 38 D HA 0.310 4.952 4.640 0.003 0.000 0.226 38 D C -1.479 174.649 176.300 -0.287 0.000 1.186 38 D CA -0.591 53.276 54.000 -0.221 0.000 0.845 38 D CB 2.461 43.092 40.800 -0.282 0.000 1.610 38 D HN 0.499 nan 8.370 nan 0.000 0.465 39 N N 0.601 118.995 118.700 -0.511 0.000 2.405 39 N HA 0.467 5.209 4.740 0.003 0.000 0.299 39 N C -1.219 173.829 175.510 -0.770 0.000 1.075 39 N CA -0.159 52.532 53.050 -0.597 0.000 0.884 39 N CB 1.053 39.219 38.487 -0.536 0.000 1.194 39 N HN 0.288 nan 8.380 nan 0.000 0.491 40 Y N -0.308 119.870 120.300 -0.205 0.000 2.609 40 Y HA 0.769 5.321 4.550 0.004 0.000 0.342 40 Y C -0.307 175.521 175.900 -0.120 0.000 1.058 40 Y CA -1.135 56.886 58.100 -0.132 0.000 1.055 40 Y CB 1.869 40.277 38.460 -0.087 0.000 1.292 40 Y HN 0.512 nan 8.280 nan 0.000 0.476 41 A N 0.961 123.829 122.820 0.078 0.000 2.517 41 A HA 0.783 5.105 4.320 0.003 0.000 0.297 41 A C -2.054 175.523 177.584 -0.012 0.000 1.050 41 A CA -0.678 51.371 52.037 0.020 0.000 0.694 41 A CB 1.665 20.658 19.000 -0.012 0.000 1.277 41 A HN 0.622 nan 8.150 nan 0.000 0.400 42 V N 0.958 120.866 119.914 -0.010 0.000 3.114 42 V HA 0.818 4.940 4.120 0.003 0.000 0.308 42 V C -0.687 175.408 176.094 0.002 0.000 1.168 42 V CA -0.255 62.012 62.300 -0.054 0.000 1.015 42 V CB 2.737 34.481 31.823 -0.133 0.000 1.050 42 V HN 1.050 nan 8.190 nan 0.000 0.433 43 T N 3.924 118.470 114.554 -0.012 0.000 2.779 43 T HA 0.664 5.016 4.350 0.003 0.000 0.280 43 T C -0.861 173.870 174.700 0.051 0.000 0.987 43 T CA -0.340 61.778 62.100 0.030 0.000 0.966 43 T CB 1.372 70.247 68.868 0.011 0.000 0.933 43 T HN 0.532 nan 8.240 nan 0.000 0.442 44 V N 4.707 124.689 119.914 0.113 0.000 2.444 44 V HA 0.404 4.526 4.120 0.003 0.000 0.294 44 V C -0.087 176.101 176.094 0.157 0.000 1.022 44 V CA -0.992 61.386 62.300 0.131 0.000 0.850 44 V CB 1.663 33.582 31.823 0.161 0.000 0.992 44 V HN 0.818 nan 8.190 nan 0.000 0.426 45 M N 5.962 125.632 119.600 0.115 0.000 2.184 45 M HA 0.430 4.912 4.480 0.003 0.000 0.351 45 M C -0.709 175.666 176.300 0.124 0.000 1.395 45 M CA -0.001 55.373 55.300 0.122 0.000 1.117 45 M CB 0.654 33.299 32.600 0.074 0.000 1.708 45 M HN 0.352 nan 8.290 nan 0.000 0.468 46 I N 2.274 122.952 120.570 0.181 0.000 2.382 46 I HA 0.283 4.455 4.170 0.003 0.000 0.286 46 I C 1.074 177.264 176.117 0.122 0.000 1.002 46 I CA -0.461 60.902 61.300 0.105 0.000 1.135 46 I CB 0.826 38.814 38.000 -0.020 0.000 1.288 46 I HN 0.953 nan 8.210 nan 0.000 0.448 47 G N 4.857 113.699 108.800 0.071 0.000 2.393 47 G HA2 -0.104 3.858 3.960 0.003 0.000 0.299 47 G HA3 -0.104 3.858 3.960 0.003 0.000 0.299 47 G C 1.066 176.007 174.900 0.069 0.000 0.990 47 G CA 0.853 45.989 45.100 0.061 0.000 1.118 47 G HN 1.634 nan 8.290 nan 0.000 0.513 48 G N -1.515 107.324 108.800 0.064 0.000 2.168 48 G HA2 -0.218 3.744 3.960 0.003 0.000 0.257 48 G HA3 -0.218 3.744 3.960 0.003 0.000 0.257 48 G C 0.021 174.954 174.900 0.055 0.000 0.997 48 G CA 0.874 46.005 45.100 0.051 0.000 0.708 48 G HN 0.954 nan 8.290 nan 0.000 0.520 49 E N 0.478 120.734 120.200 0.094 0.000 2.224 49 E HA 0.387 4.739 4.350 0.003 0.000 0.265 49 E C -2.575 174.082 176.600 0.094 0.000 0.878 49 E CA -1.927 54.517 56.400 0.072 0.000 0.759 49 E CB 2.624 32.379 29.700 0.092 0.000 1.164 49 E HN 0.152 nan 8.360 nan 0.000 0.414 50 P HA 0.153 nan 4.420 nan 0.000 0.276 50 P C -0.987 176.232 177.300 -0.135 0.000 1.235 50 P CA 0.022 63.115 63.100 -0.011 0.000 0.772 50 P CB 0.212 31.886 31.700 -0.043 0.000 0.871 51 Y N 0.505 120.821 120.300 0.027 0.000 2.350 51 Y HA 0.375 4.927 4.550 0.003 0.000 0.338 51 Y C 0.912 176.836 175.900 0.039 0.000 0.961 51 Y CA -0.394 57.727 58.100 0.034 0.000 1.100 51 Y CB 2.271 40.756 38.460 0.042 0.000 1.179 51 Y HN 0.213 nan 8.280 nan 0.000 0.454 52 T N 5.010 119.650 114.554 0.143 0.000 2.771 52 T HA 0.542 4.894 4.350 0.003 0.000 0.281 52 T C -1.614 173.163 174.700 0.127 0.000 0.982 52 T CA -0.517 61.643 62.100 0.101 0.000 0.978 52 T CB 0.224 69.118 68.868 0.044 0.000 0.930 52 T HN 0.440 nan 8.240 nan 0.000 0.447 53 L N 5.580 126.876 121.223 0.122 0.000 2.325 53 L HA 0.782 5.124 4.340 0.003 0.000 0.281 53 L C 0.235 177.184 176.870 0.132 0.000 1.004 53 L CA -0.179 54.746 54.840 0.143 0.000 0.823 53 L CB 1.284 43.442 42.059 0.164 0.000 1.236 53 L HN 0.778 nan 8.230 nan 0.000 0.415 54 G N 6.179 115.081 108.800 0.170 0.000 2.329 54 G HA2 0.552 4.514 3.960 0.003 0.000 0.309 54 G HA3 0.552 4.514 3.960 0.003 0.000 0.309 54 G C -1.030 174.043 174.900 0.289 0.000 1.110 54 G CA -0.417 44.801 45.100 0.196 0.000 0.923 54 G HN 0.540 nan 8.290 nan 0.000 0.430 55 L N 2.455 123.777 121.223 0.165 0.000 2.280 55 L HA 0.459 4.801 4.340 0.003 0.000 0.287 55 L C -0.880 176.091 176.870 0.169 0.000 1.023 55 L CA -0.663 54.329 54.840 0.253 0.000 0.819 55 L CB 1.361 43.558 42.059 0.230 0.000 1.212 55 L HN 0.342 nan 8.230 nan 0.000 0.420 56 F N 1.480 121.527 119.950 0.163 0.000 2.361 56 F HA 0.294 4.823 4.527 0.003 0.000 0.364 56 F C 0.392 176.305 175.800 0.188 0.000 1.117 56 F CA -0.711 57.379 58.000 0.151 0.000 1.071 56 F CB 1.090 40.154 39.000 0.105 0.000 1.188 56 F HN 0.372 nan 8.300 nan 0.000 0.464 57 D N 2.207 122.793 120.400 0.310 0.000 2.225 57 D HA 0.342 4.984 4.640 0.003 0.000 0.248 57 D C -0.109 176.337 176.300 0.242 0.000 1.096 57 D CA 0.109 54.273 54.000 0.273 0.000 0.863 57 D CB 1.225 42.208 40.800 0.305 0.000 1.156 57 D HN 0.573 nan 8.370 nan 0.000 0.450 58 T N -0.274 114.399 114.554 0.199 0.000 2.926 58 T HA 0.778 5.130 4.350 0.003 0.000 0.289 58 T C -0.260 174.523 174.700 0.138 0.000 1.054 58 T CA -1.039 61.168 62.100 0.178 0.000 1.015 58 T CB 1.416 70.396 68.868 0.188 0.000 1.167 58 T HN 0.312 nan 8.240 nan 0.000 0.526 59 A N 0.360 123.270 122.820 0.149 0.000 2.362 59 A HA 0.615 4.937 4.320 0.003 0.000 0.276 59 A C 1.452 179.194 177.584 0.263 0.000 1.153 59 A CA -0.188 51.960 52.037 0.184 0.000 0.813 59 A CB -0.162 18.958 19.000 0.200 0.000 1.081 59 A HN 1.207 nan 8.150 nan 0.000 0.507 60 G N 1.552 110.503 108.800 0.252 0.000 2.511 60 G HA2 0.044 4.006 3.960 0.003 0.000 0.217 60 G HA3 0.044 4.006 3.960 0.003 0.000 0.217 60 G C 0.632 175.760 174.900 0.381 0.000 1.133 60 G CA 0.148 45.441 45.100 0.322 0.000 0.792 60 G HN 0.822 nan 8.290 nan 0.000 0.539 61 Q N 0.360 120.353 119.800 0.321 0.000 2.361 61 Q HA 0.171 4.513 4.340 0.003 0.000 0.276 61 Q C 0.699 176.831 176.000 0.221 0.000 1.022 61 Q CA 0.013 55.969 55.803 0.254 0.000 0.898 61 Q CB 1.009 29.886 28.738 0.232 0.000 1.246 61 Q HN 0.387 nan 8.270 nan 0.000 0.410 62 E N 1.736 122.010 120.200 0.124 0.000 2.265 62 E HA -0.193 4.159 4.350 0.003 0.000 0.196 62 E C 0.427 177.034 176.600 0.012 0.000 0.996 62 E CA 1.147 57.580 56.400 0.054 0.000 0.832 62 E CB 0.115 29.821 29.700 0.010 0.000 0.756 62 E HN 0.613 nan 8.360 nan 0.000 0.491 63 D N -0.200 120.173 120.400 -0.044 0.000 2.264 63 D HA -0.144 4.498 4.640 0.003 0.000 0.208 63 D C 0.556 176.690 176.300 -0.277 0.000 0.966 63 D CA 0.904 54.780 54.000 -0.207 0.000 0.864 63 D CB -0.043 40.544 40.800 -0.354 0.000 0.933 63 D HN 0.260 nan 8.370 nan 0.000 0.499 64 Y N 0.612 120.954 120.300 0.070 0.000 2.658 64 Y HA 0.159 4.710 4.550 0.003 0.000 0.276 64 Y C 1.060 176.996 175.900 0.061 0.000 1.167 64 Y CA -0.563 57.579 58.100 0.070 0.000 1.230 64 Y CB 0.208 38.726 38.460 0.096 0.000 1.144 64 Y HN -0.175 nan 8.280 nan 0.000 0.529 65 D N 0.501 120.987 120.400 0.144 0.000 2.158 65 D HA -0.180 4.462 4.640 0.003 0.000 0.197 65 D C 1.767 178.107 176.300 0.066 0.000 0.995 65 D CA 1.438 55.495 54.000 0.095 0.000 0.846 65 D CB 0.103 40.921 40.800 0.030 0.000 0.941 65 D HN 0.381 nan 8.370 nan 0.000 0.456 66 R N -0.429 120.108 120.500 0.062 0.000 2.276 66 R HA 0.072 4.414 4.340 0.003 0.000 0.196 66 R C 2.001 178.318 176.300 0.028 0.000 0.961 66 R CA -0.001 56.124 56.100 0.040 0.000 1.024 66 R CB 0.100 30.422 30.300 0.037 0.000 0.940 66 R HN 0.144 nan 8.270 nan 0.000 0.480 67 L N 0.568 121.836 121.223 0.074 0.000 2.202 67 L HA 0.059 4.401 4.340 0.003 0.000 0.205 67 L C 2.173 178.984 176.870 -0.099 0.000 1.083 67 L CA 1.279 56.141 54.840 0.037 0.000 0.790 67 L CB -0.130 42.033 42.059 0.175 0.000 0.942 67 L HN -0.120 nan 8.230 nan 0.000 0.452 68 R N 0.104 120.555 120.500 -0.082 0.000 2.113 68 R HA -0.175 4.167 4.340 0.003 0.000 0.244 68 R C -0.467 175.420 176.300 -0.689 0.000 1.142 68 R CA 2.248 58.204 56.100 -0.241 0.000 0.953 68 R CB -1.701 28.556 30.300 -0.072 0.000 0.860 68 R HN 0.380 nan 8.270 nan 0.000 0.438 69 P HA -0.125 nan 4.420 nan 0.000 0.226 69 P C 0.652 177.608 177.300 -0.574 0.000 1.146 69 P CA 0.892 63.382 63.100 -1.018 0.000 0.773 69 P CB 0.037 31.417 31.700 -0.533 0.000 0.772 70 L N -1.252 119.734 121.223 -0.395 0.000 2.275 70 L HA -0.076 4.266 4.340 0.003 0.000 0.215 70 L C 2.060 178.772 176.870 -0.265 0.000 1.119 70 L CA 1.740 56.418 54.840 -0.271 0.000 0.790 70 L CB -1.516 40.379 42.059 -0.274 0.000 0.919 70 L HN -0.082 nan 8.230 nan 0.000 0.443 71 S N -1.942 113.563 115.700 -0.324 0.000 2.527 71 S HA -0.020 4.452 4.470 0.003 0.000 0.222 71 S C 1.569 176.124 174.600 -0.074 0.000 0.985 71 S CA 0.188 58.285 58.200 -0.172 0.000 0.921 71 S CB -0.146 63.042 63.200 -0.020 0.000 0.772 71 S HN 0.336 nan 8.310 nan 0.000 0.529 72 Y N 1.165 121.406 120.300 -0.098 0.000 2.314 72 Y HA 0.230 4.781 4.550 0.002 0.000 0.294 72 Y C -1.842 174.024 175.900 -0.057 0.000 1.119 72 Y CA -1.779 56.316 58.100 -0.009 0.000 1.179 72 Y CB -2.151 36.363 38.460 0.089 0.000 1.025 72 Y HN 0.103 nan 8.280 nan 0.000 0.541 73 P HA -0.038 nan 4.420 nan 0.000 0.261 73 P C -0.085 177.188 177.300 -0.046 0.000 1.173 73 P CA 0.869 63.988 63.100 0.031 0.000 0.760 73 P CB 0.175 31.876 31.700 0.002 0.000 0.783 74 Q N -0.791 118.997 119.800 -0.021 0.000 2.475 74 Q HA -0.176 4.166 4.340 0.003 0.000 0.280 74 Q C -0.429 175.502 176.000 -0.114 0.000 1.234 74 Q CA 1.097 56.871 55.803 -0.049 0.000 0.873 74 Q CB -2.474 26.240 28.738 -0.040 0.000 1.256 74 Q HN 0.456 nan 8.270 nan 0.000 0.475 75 T N -0.033 114.426 114.554 -0.159 0.000 2.901 75 T HA 0.081 4.432 4.350 0.003 0.000 0.301 75 T C 0.893 175.464 174.700 -0.215 0.000 1.012 75 T CA -0.209 61.703 62.100 -0.314 0.000 1.135 75 T CB 0.684 69.160 68.868 -0.653 0.000 0.936 75 T HN 0.135 nan 8.240 nan 0.000 0.539 76 D N 1.022 121.308 120.400 -0.189 0.000 2.324 76 D HA 0.164 4.806 4.640 0.003 0.000 0.212 76 D C 0.372 176.621 176.300 -0.086 0.000 0.984 76 D CA 0.507 54.453 54.000 -0.090 0.000 0.885 76 D CB 0.693 41.474 40.800 -0.032 0.000 0.996 76 D HN 0.284 nan 8.370 nan 0.000 0.505 77 V N 0.414 120.228 119.914 -0.167 0.000 2.969 77 V HA 0.377 4.499 4.120 0.003 0.000 0.304 77 V C -1.862 174.110 176.094 -0.203 0.000 1.192 77 V CA -0.777 61.471 62.300 -0.086 0.000 0.962 77 V CB 2.086 33.909 31.823 0.001 0.000 1.045 77 V HN -0.182 nan 8.190 nan 0.000 0.428 78 F N 5.510 125.517 119.950 0.094 0.000 2.450 78 F HA 0.674 5.203 4.527 0.002 0.000 0.332 78 F C 0.043 175.898 175.800 0.093 0.000 1.093 78 F CA -0.692 57.354 58.000 0.077 0.000 1.003 78 F CB 1.894 40.918 39.000 0.041 0.000 1.151 78 F HN 0.240 nan 8.300 nan 0.000 0.474 79 L N 4.090 125.463 121.223 0.251 0.000 2.298 79 L HA 0.483 4.825 4.340 0.003 0.000 0.284 79 L C -0.951 175.983 176.870 0.106 0.000 1.013 79 L CA -0.887 54.032 54.840 0.133 0.000 0.824 79 L CB 1.383 43.446 42.059 0.005 0.000 1.221 79 L HN 0.274 nan 8.230 nan 0.000 0.418 80 V N 2.620 122.607 119.914 0.122 0.000 2.334 80 V HA 0.212 4.334 4.120 0.003 0.000 0.267 80 V C 0.130 176.272 176.094 0.080 0.000 1.040 80 V CA -0.399 61.924 62.300 0.038 0.000 0.866 80 V CB 0.936 32.789 31.823 0.050 0.000 1.019 80 V HN 0.820 nan 8.190 nan 0.000 0.468 81 C N 6.268 125.550 119.300 -0.029 0.000 2.365 81 C HA 0.842 5.304 4.460 0.003 0.000 0.351 81 C C -0.070 175.002 174.990 0.136 0.000 1.240 81 C CA -0.831 58.188 59.018 0.002 0.000 2.062 81 C CB 0.066 27.763 27.740 -0.073 0.000 2.387 81 C HN 0.849 nan 8.230 nan 0.000 0.537 82 F N 0.174 120.187 119.950 0.105 0.000 2.613 82 F HA 0.695 5.224 4.527 0.003 0.000 0.310 82 F C -0.408 175.484 175.800 0.152 0.000 1.085 82 F CA -0.784 57.311 58.000 0.158 0.000 0.945 82 F CB 1.049 40.211 39.000 0.270 0.000 1.298 82 F HN 0.422 nan 8.300 nan 0.000 0.455 83 S N 1.585 117.402 115.700 0.196 0.000 2.489 83 S HA 0.351 4.822 4.470 0.003 0.000 0.277 83 S C 1.025 175.763 174.600 0.230 0.000 1.230 83 S CA -0.218 58.025 58.200 0.072 0.000 1.053 83 S CB 1.111 64.368 63.200 0.096 0.000 0.955 83 S HN 1.361 nan 8.310 nan 0.000 0.488 84 V N 4.055 124.018 119.914 0.081 0.000 3.026 84 V HA -0.023 4.099 4.120 0.003 0.000 0.265 84 V C 1.238 177.410 176.094 0.130 0.000 1.121 84 V CA 1.769 64.191 62.300 0.204 0.000 1.142 84 V CB -1.108 30.780 31.823 0.109 0.000 0.730 84 V HN 0.916 nan 8.190 nan 0.000 0.503 85 V N -2.267 117.708 119.914 0.101 0.000 3.271 85 V HA 0.527 4.649 4.120 0.003 0.000 0.327 85 V C 0.639 176.783 176.094 0.084 0.000 1.389 85 V CA 0.530 62.871 62.300 0.068 0.000 1.156 85 V CB -0.235 31.612 31.823 0.040 0.000 1.103 85 V HN 0.471 nan 8.190 nan 0.000 0.453 86 S N 1.016 116.799 115.700 0.137 0.000 2.389 86 S HA 0.546 5.018 4.470 0.003 0.000 0.201 86 S C -1.832 172.880 174.600 0.185 0.000 1.422 86 S CA -0.860 57.426 58.200 0.144 0.000 1.216 86 S CB 1.631 64.923 63.200 0.153 0.000 1.130 86 S HN 0.232 nan 8.310 nan 0.000 0.465 87 P HA -0.105 nan 4.420 nan 0.000 0.217 87 P C 1.634 179.034 177.300 0.168 0.000 1.148 87 P CA 0.866 64.039 63.100 0.121 0.000 0.828 87 P CB 0.196 31.930 31.700 0.058 0.000 0.783 88 S N -0.354 115.428 115.700 0.136 0.000 2.359 88 S HA -0.177 4.295 4.470 0.003 0.000 0.224 88 S C 2.080 176.780 174.600 0.167 0.000 1.035 88 S CA 2.054 60.329 58.200 0.126 0.000 1.018 88 S CB -0.916 62.346 63.200 0.104 0.000 0.876 88 S HN 0.314 nan 8.310 nan 0.000 0.448 89 S N 0.135 115.971 115.700 0.228 0.000 2.406 89 S HA -0.051 4.421 4.470 0.003 0.000 0.228 89 S C 1.674 176.459 174.600 0.309 0.000 1.020 89 S CA 0.864 59.242 58.200 0.297 0.000 0.965 89 S CB -0.784 62.616 63.200 0.332 0.000 0.798 89 S HN 0.539 nan 8.310 nan 0.000 0.488 90 F N 2.616 122.608 119.950 0.071 0.000 2.134 90 F HA 0.030 4.560 4.527 0.004 0.000 0.299 90 F C 2.338 178.060 175.800 -0.131 0.000 1.097 90 F CA 1.678 59.541 58.000 -0.229 0.000 1.264 90 F CB -0.420 38.339 39.000 -0.402 0.000 1.001 90 F HN 0.209 nan 8.300 nan 0.000 0.479 91 E N -0.251 119.949 120.200 -0.000 0.000 2.110 91 E HA -0.205 4.147 4.350 0.003 0.000 0.193 91 E C 1.684 178.229 176.600 -0.092 0.000 0.988 91 E CA 1.058 57.410 56.400 -0.081 0.000 0.804 91 E CB -0.196 29.511 29.700 0.010 0.000 0.745 91 E HN 0.402 nan 8.360 nan 0.000 0.458 92 N N 0.269 118.969 118.700 0.000 0.000 2.457 92 N HA -0.077 4.665 4.740 0.003 0.000 0.180 92 N C 1.690 177.234 175.510 0.056 0.000 1.050 92 N CA 0.325 53.368 53.050 -0.011 0.000 0.906 92 N CB 0.095 38.610 38.487 0.046 0.000 0.968 92 N HN -0.001 nan 8.380 nan 0.000 0.445 93 V N 1.107 121.098 119.914 0.128 0.000 2.469 93 V HA -0.217 3.905 4.120 0.003 0.000 0.251 93 V C 2.342 178.411 176.094 -0.042 0.000 1.064 93 V CA 1.613 63.985 62.300 0.121 0.000 1.066 93 V CB -0.264 31.518 31.823 -0.069 0.000 0.667 93 V HN 0.344 nan 8.190 nan 0.000 0.461 94 K N -0.783 119.531 120.400 -0.143 0.000 2.214 94 K HA -0.021 4.301 4.320 0.003 0.000 0.201 94 K C 2.041 178.566 176.600 -0.125 0.000 1.049 94 K CA 0.497 56.695 56.287 -0.148 0.000 0.978 94 K CB 0.184 32.566 32.500 -0.197 0.000 0.842 94 K HN 0.355 nan 8.250 nan 0.000 0.474 95 E N 0.633 120.752 120.200 -0.135 0.000 2.170 95 E HA -0.100 4.252 4.350 0.003 0.000 0.191 95 E C 1.472 177.957 176.600 -0.192 0.000 0.981 95 E CA 0.920 57.237 56.400 -0.139 0.000 0.830 95 E CB 0.395 30.021 29.700 -0.123 0.000 0.775 95 E HN 0.267 nan 8.360 nan 0.000 0.470 96 K N -0.582 119.653 120.400 -0.275 0.000 2.354 96 K HA 0.049 4.371 4.320 0.003 0.000 0.210 96 K C 1.816 178.183 176.600 -0.388 0.000 1.184 96 K CA -0.005 56.014 56.287 -0.446 0.000 0.880 96 K CB -0.077 31.961 32.500 -0.771 0.000 1.328 96 K HN -0.040 nan 8.250 nan 0.000 0.466 97 W N 1.004 122.244 121.300 -0.099 0.000 2.408 97 W HA -0.090 4.571 4.660 0.002 0.000 0.311 97 W C 1.980 178.340 176.519 -0.264 0.000 1.190 97 W CA 0.276 57.538 57.345 -0.139 0.000 1.321 97 W CB -0.318 29.080 29.460 -0.103 0.000 1.143 97 W HN -0.112 nan 8.180 nan 0.000 0.501 98 V N 1.725 121.592 119.914 -0.078 0.000 2.295 98 V HA -0.218 3.904 4.120 0.003 0.000 0.246 98 V C -0.422 175.532 176.094 -0.233 0.000 1.049 98 V CA 1.939 64.051 62.300 -0.314 0.000 1.024 98 V CB -2.115 29.533 31.823 -0.292 0.000 0.648 98 V HN -0.016 nan 8.190 nan 0.000 0.447 99 P HA -0.181 nan 4.420 nan 0.000 0.222 99 P C 1.489 178.755 177.300 -0.057 0.000 1.147 99 P CA 1.490 64.537 63.100 -0.090 0.000 0.790 99 P CB 0.169 31.816 31.700 -0.087 0.000 0.780 100 E N 0.415 120.578 120.200 -0.062 0.000 2.051 100 E HA -0.111 4.241 4.350 0.003 0.000 0.189 100 E C 2.172 178.799 176.600 0.045 0.000 0.979 100 E CA 0.802 57.233 56.400 0.051 0.000 0.803 100 E CB -0.402 29.351 29.700 0.089 0.000 0.761 100 E HN 0.235 nan 8.360 nan 0.000 0.451 101 I N -1.106 119.294 120.570 -0.283 0.000 2.315 101 I HA -0.131 4.041 4.170 0.003 0.000 0.248 101 I C 2.172 178.067 176.117 -0.370 0.000 1.117 101 I CA 1.288 62.172 61.300 -0.693 0.000 1.404 101 I CB -0.664 36.481 38.000 -1.426 0.000 1.071 101 I HN -0.075 nan 8.210 nan 0.000 0.419 102 T N 0.327 114.736 114.554 -0.242 0.000 2.684 102 T HA -0.263 4.089 4.350 0.003 0.000 0.267 102 T C 1.919 176.604 174.700 -0.026 0.000 1.036 102 T CA 2.099 64.144 62.100 -0.093 0.000 1.148 102 T CB -0.739 68.094 68.868 -0.058 0.000 0.863 102 T HN 0.527 nan 8.240 nan 0.000 0.436 103 H N 0.367 119.384 119.070 -0.089 0.000 2.321 103 H HA -0.098 4.460 4.556 0.003 0.000 0.300 103 H C 2.204 177.445 175.328 -0.146 0.000 1.087 103 H CA 1.963 57.936 56.048 -0.125 0.000 1.319 103 H CB -0.070 29.586 29.762 -0.176 0.000 1.379 103 H HN 0.517 nan 8.280 nan 0.000 0.501 104 H N -1.592 117.534 119.070 0.092 0.000 2.448 104 H HA 0.108 4.665 4.556 0.002 0.000 0.292 104 H C 0.710 176.072 175.328 0.057 0.000 1.035 104 H CA 0.986 57.103 56.048 0.116 0.000 1.349 104 H CB 0.411 30.345 29.762 0.286 0.000 1.425 104 H HN 0.128 nan 8.280 nan 0.000 0.539 105 C N 3.023 122.398 119.300 0.124 0.000 3.335 105 C HA 0.279 4.741 4.460 0.003 0.000 0.217 105 C C -2.382 172.663 174.990 0.093 0.000 1.330 105 C CA -1.673 57.431 59.018 0.144 0.000 1.470 105 C CB 0.172 28.102 27.740 0.317 0.000 1.806 105 C HN 0.239 nan 8.230 nan 0.000 0.468 106 P HA 0.159 nan 4.420 nan 0.000 0.271 106 P C 0.024 177.364 177.300 0.067 0.000 1.218 106 P CA 0.674 63.795 63.100 0.035 0.000 0.780 106 P CB 0.499 32.194 31.700 -0.009 0.000 0.901 107 K N -1.915 118.535 120.400 0.083 0.000 3.088 107 K HA -0.149 4.173 4.320 0.003 0.000 0.273 107 K C 0.255 176.914 176.600 0.098 0.000 1.111 107 K CA 1.149 57.484 56.287 0.080 0.000 0.803 107 K CB -2.456 30.072 32.500 0.047 0.000 1.226 107 K HN 0.781 nan 8.250 nan 0.000 0.485 108 T N -0.638 114.009 114.554 0.155 0.000 2.797 108 T HA 0.533 4.885 4.350 0.003 0.000 0.279 108 T C -2.215 172.643 174.700 0.263 0.000 0.991 108 T CA -1.981 60.225 62.100 0.177 0.000 0.979 108 T CB 1.992 70.968 68.868 0.180 0.000 0.943 108 T HN -0.115 nan 8.240 nan 0.000 0.444 109 P HA 0.454 nan 4.420 nan 0.000 0.274 109 P C -0.927 176.552 177.300 0.299 0.000 1.246 109 P CA -0.429 62.751 63.100 0.133 0.000 0.795 109 P CB 0.304 32.016 31.700 0.020 0.000 1.006 110 F N -1.586 118.433 119.950 0.114 0.000 2.631 110 F HA 0.632 5.161 4.527 0.003 0.000 0.308 110 F C -1.819 174.029 175.800 0.080 0.000 1.097 110 F CA -1.555 56.526 58.000 0.134 0.000 0.952 110 F CB 0.579 39.672 39.000 0.155 0.000 1.307 110 F HN -0.057 nan 8.300 nan 0.000 0.450 111 L N 2.940 124.296 121.223 0.222 0.000 2.322 111 L HA 0.555 4.897 4.340 0.003 0.000 0.279 111 L C -0.734 176.287 176.870 0.253 0.000 1.036 111 L CA -0.756 54.153 54.840 0.114 0.000 0.807 111 L CB 1.567 43.631 42.059 0.009 0.000 1.226 111 L HN 0.757 nan 8.230 nan 0.000 0.433 112 L N 4.168 125.552 121.223 0.268 0.000 2.278 112 L HA 0.485 4.827 4.340 0.003 0.000 0.287 112 L C -0.734 176.313 176.870 0.296 0.000 1.072 112 L CA 0.125 55.211 54.840 0.410 0.000 0.819 112 L CB 0.972 43.362 42.059 0.552 0.000 1.176 112 L HN 0.311 nan 8.230 nan 0.000 0.435 113 V N 5.201 125.222 119.914 0.178 0.000 2.357 113 V HA 0.577 4.699 4.120 0.003 0.000 0.284 113 V C 0.700 176.651 176.094 -0.238 0.000 1.018 113 V CA -0.546 61.691 62.300 -0.106 0.000 0.841 113 V CB 1.168 32.891 31.823 -0.166 0.000 0.991 113 V HN 0.877 nan 8.190 nan 0.000 0.437 114 G N 3.192 111.768 108.800 -0.373 0.000 2.353 114 G HA2 0.577 4.539 3.960 0.003 0.000 0.284 114 G HA3 0.577 4.539 3.960 0.003 0.000 0.284 114 G C 0.102 174.751 174.900 -0.418 0.000 1.172 114 G CA 0.043 44.745 45.100 -0.662 0.000 0.854 114 G HN 0.776 nan 8.290 nan 0.000 0.485 115 T N -0.518 113.795 114.554 -0.401 0.000 2.910 115 T HA 0.494 4.846 4.350 0.003 0.000 0.287 115 T C 0.249 174.886 174.700 -0.105 0.000 1.050 115 T CA -0.555 61.431 62.100 -0.190 0.000 1.011 115 T CB 1.545 70.334 68.868 -0.132 0.000 1.195 115 T HN 0.692 nan 8.240 nan 0.000 0.540 116 Q N -0.395 119.380 119.800 -0.042 0.000 2.475 116 Q HA -0.169 4.172 4.340 0.003 0.000 0.280 116 Q C 0.753 176.741 176.000 -0.021 0.000 1.234 116 Q CA 0.447 56.244 55.803 -0.011 0.000 0.873 116 Q CB -1.735 27.009 28.738 0.010 0.000 1.256 116 Q HN 0.730 nan 8.270 nan 0.000 0.475 117 I N 1.137 121.687 120.570 -0.034 0.000 2.700 117 I HA -0.209 3.963 4.170 0.003 0.000 0.261 117 I C 2.047 178.153 176.117 -0.019 0.000 1.219 117 I CA 1.816 63.102 61.300 -0.024 0.000 1.463 117 I CB -0.080 37.900 38.000 -0.032 0.000 1.092 117 I HN 0.427 nan 8.210 nan 0.000 0.452 118 D N 0.661 121.044 120.400 -0.029 0.000 2.269 118 D HA -0.195 4.446 4.640 0.003 0.000 0.208 118 D C 1.841 178.126 176.300 -0.026 0.000 0.963 118 D CA 0.854 54.834 54.000 -0.033 0.000 0.864 118 D CB -0.384 40.383 40.800 -0.055 0.000 0.936 118 D HN 0.377 nan 8.370 nan 0.000 0.505 119 L N -0.097 121.115 121.223 -0.018 0.000 2.591 119 L HA 0.191 4.533 4.340 0.003 0.000 0.228 119 L C 2.595 179.464 176.870 -0.002 0.000 1.133 119 L CA -0.191 54.643 54.840 -0.010 0.000 0.880 119 L CB -0.144 41.914 42.059 -0.003 0.000 1.033 119 L HN -0.096 nan 8.230 nan 0.000 0.450 120 R N 0.333 120.832 120.500 -0.001 0.000 2.148 120 R HA -0.110 4.232 4.340 0.003 0.000 0.227 120 R C 0.802 177.102 176.300 -0.000 0.000 1.103 120 R CA 1.245 57.348 56.100 0.004 0.000 0.983 120 R CB 0.207 30.513 30.300 0.009 0.000 0.874 120 R HN 0.266 nan 8.270 nan 0.000 0.451 121 D N 0.099 120.497 120.400 -0.004 0.000 2.402 121 D HA 0.004 4.646 4.640 0.003 0.000 0.216 121 D C -0.671 175.625 176.300 -0.007 0.000 1.128 121 D CA 0.085 54.082 54.000 -0.005 0.000 0.833 121 D CB 0.187 40.983 40.800 -0.006 0.000 0.971 121 D HN 0.181 nan 8.370 nan 0.000 0.503 122 D N 2.059 122.455 120.400 -0.007 0.000 2.339 122 D HA 0.031 4.672 4.640 0.003 0.000 0.256 122 D C -1.314 174.984 176.300 -0.004 0.000 1.214 122 D CA -1.676 52.320 54.000 -0.007 0.000 0.877 122 D CB 2.261 43.056 40.800 -0.008 0.000 1.111 122 D HN -0.041 nan 8.370 nan 0.000 0.478 123 P HA -0.134 nan 4.420 nan 0.000 0.218 123 P C 1.456 178.756 177.300 -0.000 0.000 1.149 123 P CA 0.607 63.706 63.100 -0.002 0.000 0.817 123 P CB 0.367 32.065 31.700 -0.003 0.000 0.785 124 S N -0.806 114.894 115.700 -0.000 0.000 2.368 124 S HA -0.111 4.361 4.470 0.003 0.000 0.225 124 S C 1.885 176.487 174.600 0.003 0.000 1.030 124 S CA 2.087 60.288 58.200 0.002 0.000 0.999 124 S CB -1.114 62.086 63.200 0.001 0.000 0.844 124 S HN 0.194 nan 8.310 nan 0.000 0.459 125 T N 2.047 116.603 114.554 0.003 0.000 2.857 125 T HA 0.093 4.445 4.350 0.003 0.000 0.266 125 T C 1.735 176.439 174.700 0.006 0.000 1.048 125 T CA 1.285 63.389 62.100 0.006 0.000 1.139 125 T CB -0.310 68.562 68.868 0.006 0.000 0.874 125 T HN 0.378 nan 8.240 nan 0.000 0.455 126 I N 0.959 121.531 120.570 0.004 0.000 2.252 126 I HA -0.132 4.040 4.170 0.003 0.000 0.245 126 I C 2.793 178.912 176.117 0.003 0.000 1.102 126 I CA 1.316 62.618 61.300 0.002 0.000 1.385 126 I CB -0.273 37.727 38.000 -0.000 0.000 1.064 126 I HN 0.288 nan 8.210 nan 0.000 0.414 127 E N 1.293 121.495 120.200 0.003 0.000 2.072 127 E HA -0.228 4.123 4.350 0.003 0.000 0.191 127 E C 2.138 178.741 176.600 0.005 0.000 0.985 127 E CA 1.067 57.468 56.400 0.003 0.000 0.801 127 E CB 0.148 29.849 29.700 0.003 0.000 0.750 127 E HN 0.374 nan 8.360 nan 0.000 0.452 128 K N 0.282 120.686 120.400 0.007 0.000 2.063 128 K HA -0.162 4.160 4.320 0.003 0.000 0.208 128 K C 2.259 178.865 176.600 0.010 0.000 1.048 128 K CA 1.356 57.649 56.287 0.009 0.000 0.928 128 K CB -0.131 32.375 32.500 0.011 0.000 0.713 128 K HN 0.182 nan 8.250 nan 0.000 0.442 129 L N 0.239 121.469 121.223 0.010 0.000 2.017 129 L HA -0.183 4.159 4.340 0.003 0.000 0.208 129 L C 2.591 179.466 176.870 0.007 0.000 1.073 129 L CA 1.195 56.042 54.840 0.011 0.000 0.745 129 L CB -0.605 41.460 42.059 0.010 0.000 0.894 129 L HN 0.219 nan 8.230 nan 0.000 0.432 130 A N -0.024 122.799 122.820 0.005 0.000 1.933 130 A HA -0.213 4.109 4.320 0.003 0.000 0.218 130 A C 2.294 179.881 177.584 0.004 0.000 1.175 130 A CA 1.556 53.595 52.037 0.003 0.000 0.628 130 A CB -0.383 18.618 19.000 0.001 0.000 0.814 130 A HN 0.314 nan 8.150 nan 0.000 0.444 131 K N -0.319 120.085 120.400 0.005 0.000 2.211 131 K HA -0.100 4.222 4.320 0.003 0.000 0.204 131 K C 0.499 177.104 176.600 0.007 0.000 1.047 131 K CA 1.143 57.434 56.287 0.006 0.000 0.935 131 K CB -0.158 32.346 32.500 0.007 0.000 0.728 131 K HN 0.355 nan 8.250 nan 0.000 0.452 132 N N 0.786 119.491 118.700 0.008 0.000 2.276 132 N HA 0.015 4.757 4.740 0.003 0.000 0.212 132 N C -0.606 174.909 175.510 0.008 0.000 1.127 132 N CA 0.204 53.260 53.050 0.010 0.000 0.834 132 N CB 0.615 39.110 38.487 0.014 0.000 1.014 132 N HN 0.032 nan 8.380 nan 0.000 0.491 133 K N 0.104 120.507 120.400 0.006 0.000 3.069 133 K HA -0.210 4.112 4.320 0.003 0.000 0.267 133 K C -0.323 176.279 176.600 0.003 0.000 1.082 133 K CA 0.768 57.057 56.287 0.003 0.000 0.782 133 K CB -1.651 30.851 32.500 0.003 0.000 1.230 133 K HN 0.506 nan 8.250 nan 0.000 0.488 134 Q N 0.223 120.025 119.800 0.004 0.000 2.359 134 Q HA 0.556 4.898 4.340 0.003 0.000 0.275 134 Q C -0.164 175.834 176.000 -0.004 0.000 1.082 134 Q CA -0.951 54.853 55.803 0.002 0.000 0.849 134 Q CB 2.487 31.232 28.738 0.011 0.000 1.377 134 Q HN 0.277 nan 8.270 nan 0.000 0.452 135 K N -0.600 119.792 120.400 -0.012 0.000 2.533 135 K HA 0.633 4.955 4.320 0.003 0.000 0.272 135 K C -3.002 173.581 176.600 -0.028 0.000 0.985 135 K CA -1.985 54.291 56.287 -0.018 0.000 0.876 135 K CB 1.476 33.961 32.500 -0.025 0.000 1.452 135 K HN 0.178 nan 8.250 nan 0.000 0.439 136 P HA 0.046 nan 4.420 nan 0.000 0.268 136 P C -0.399 176.856 177.300 -0.076 0.000 1.208 136 P CA -0.365 62.719 63.100 -0.025 0.000 0.777 136 P CB 0.256 31.951 31.700 -0.008 0.000 0.875 137 I N 1.717 122.224 120.570 -0.104 0.000 2.452 137 I HA 0.063 4.235 4.170 0.003 0.000 0.287 137 I C 1.217 177.263 176.117 -0.118 0.000 1.079 137 I CA 0.134 61.289 61.300 -0.242 0.000 1.387 137 I CB -0.424 37.308 38.000 -0.446 0.000 1.404 137 I HN 0.388 nan 8.210 nan 0.000 0.522 138 T N 4.571 119.046 114.554 -0.133 0.000 2.868 138 T HA 0.271 4.623 4.350 0.003 0.000 0.292 138 T C -1.697 172.970 174.700 -0.054 0.000 1.028 138 T CA -1.521 60.542 62.100 -0.060 0.000 1.059 138 T CB 1.119 69.954 68.868 -0.055 0.000 0.991 138 T HN 0.313 nan 8.240 nan 0.000 0.531 139 P HA -0.096 nan 4.420 nan 0.000 0.216 139 P C 1.379 178.662 177.300 -0.029 0.000 1.150 139 P CA 1.020 64.169 63.100 0.082 0.000 0.843 139 P CB 0.125 31.914 31.700 0.148 0.000 0.787 140 E N -1.290 118.894 120.200 -0.027 0.000 2.152 140 E HA -0.109 4.243 4.350 0.003 0.000 0.192 140 E C 1.603 178.164 176.600 -0.065 0.000 0.983 140 E CA 1.174 57.556 56.400 -0.030 0.000 0.818 140 E CB -0.223 29.468 29.700 -0.014 0.000 0.758 140 E HN 0.164 nan 8.360 nan 0.000 0.467 141 T N 0.422 114.912 114.554 -0.107 0.000 2.708 141 T HA -0.150 4.201 4.350 0.003 0.000 0.266 141 T C 1.863 176.500 174.700 -0.105 0.000 1.037 141 T CA 1.253 63.281 62.100 -0.121 0.000 1.146 141 T CB -0.234 68.495 68.868 -0.231 0.000 0.865 141 T HN 0.267 nan 8.240 nan 0.000 0.435 142 A N 1.529 124.194 122.820 -0.258 0.000 1.902 142 A HA -0.127 4.194 4.320 0.003 0.000 0.217 142 A C 2.159 179.551 177.584 -0.321 0.000 1.181 142 A CA 1.638 53.464 52.037 -0.351 0.000 0.623 142 A CB -0.573 17.829 19.000 -0.997 0.000 0.818 142 A HN 0.567 nan 8.150 nan 0.000 0.443 143 E N -0.563 119.488 120.200 -0.248 0.000 2.204 143 E HA -0.194 4.158 4.350 0.003 0.000 0.195 143 E C 2.029 178.630 176.600 0.001 0.000 0.990 143 E CA 1.293 57.673 56.400 -0.034 0.000 0.821 143 E CB -0.075 29.645 29.700 0.033 0.000 0.750 143 E HN 0.664 nan 8.360 nan 0.000 0.477 144 K N 0.599 120.993 120.400 -0.009 0.000 2.103 144 K HA -0.120 4.201 4.320 0.003 0.000 0.204 144 K C 2.112 178.723 176.600 0.019 0.000 1.052 144 K CA 0.502 56.795 56.287 0.010 0.000 0.945 144 K CB 0.043 32.549 32.500 0.010 0.000 0.722 144 K HN 0.044 nan 8.250 nan 0.000 0.443 145 L N 1.009 122.251 121.223 0.031 0.000 2.093 145 L HA -0.026 4.316 4.340 0.003 0.000 0.208 145 L C 2.148 179.025 176.870 0.012 0.000 1.085 145 L CA 1.788 56.624 54.840 -0.007 0.000 0.755 145 L CB -0.526 41.479 42.059 -0.091 0.000 0.904 145 L HN 0.192 nan 8.230 nan 0.000 0.435 146 A N -0.263 122.586 122.820 0.048 0.000 1.883 146 A HA -0.235 4.086 4.320 0.003 0.000 0.217 146 A C 2.421 180.028 177.584 0.039 0.000 1.186 146 A CA 1.907 53.995 52.037 0.085 0.000 0.624 146 A CB -0.569 18.512 19.000 0.135 0.000 0.822 146 A HN 0.482 nan 8.150 nan 0.000 0.444 147 R N -0.571 119.945 120.500 0.026 0.000 2.096 147 R HA -0.129 4.213 4.340 0.003 0.000 0.235 147 R C 1.569 177.875 176.300 0.010 0.000 1.127 147 R CA 1.541 57.647 56.100 0.010 0.000 0.968 147 R CB -0.428 29.878 30.300 0.010 0.000 0.861 147 R HN 0.499 nan 8.270 nan 0.000 0.440 148 D N 0.506 120.915 120.400 0.015 0.000 2.144 148 D HA -0.072 4.570 4.640 0.003 0.000 0.200 148 D C 1.499 177.817 176.300 0.029 0.000 0.978 148 D CA 0.986 54.994 54.000 0.013 0.000 0.833 148 D CB 0.066 40.867 40.800 0.001 0.000 0.961 148 D HN 0.145 nan 8.370 nan 0.000 0.470 149 L N -0.170 121.087 121.223 0.058 0.000 2.611 149 L HA 0.187 4.529 4.340 0.003 0.000 0.229 149 L C 0.143 177.121 176.870 0.180 0.000 1.137 149 L CA -0.008 54.910 54.840 0.131 0.000 0.901 149 L CB -0.210 41.959 42.059 0.184 0.000 1.098 149 L HN -0.044 nan 8.230 nan 0.000 0.456 150 K N 0.147 120.578 120.400 0.052 0.000 3.096 150 K HA -0.181 4.141 4.320 0.003 0.000 0.266 150 K C 0.378 176.816 176.600 -0.270 0.000 1.043 150 K CA 0.322 56.585 56.287 -0.040 0.000 0.758 150 K CB -1.384 31.120 32.500 0.006 0.000 1.260 150 K HN 0.414 nan 8.250 nan 0.000 0.481 151 A N 0.027 122.636 122.820 -0.351 0.000 2.366 151 A HA 0.333 4.655 4.320 0.003 0.000 0.249 151 A C 1.671 179.015 177.584 -0.399 0.000 1.084 151 A CA -0.125 51.462 52.037 -0.749 0.000 0.794 151 A CB 0.577 19.395 19.000 -0.303 0.000 1.034 151 A HN 0.076 nan 8.150 nan 0.000 0.491 152 V N 0.959 120.641 119.914 -0.387 0.000 2.233 152 V HA -0.093 4.029 4.120 0.003 0.000 0.247 152 V C 1.090 177.124 176.094 -0.100 0.000 1.050 152 V CA 2.473 64.660 62.300 -0.188 0.000 1.010 152 V CB -1.285 30.454 31.823 -0.140 0.000 0.637 152 V HN 1.055 nan 8.190 nan 0.000 0.444 153 K N -1.682 118.680 120.400 -0.064 0.000 2.617 153 K HA 0.357 4.679 4.320 0.003 0.000 0.293 153 K C -1.629 175.029 176.600 0.098 0.000 1.034 153 K CA -0.850 55.445 56.287 0.015 0.000 0.884 153 K CB 1.529 34.029 32.500 -0.000 0.000 1.541 153 K HN -0.067 nan 8.250 nan 0.000 0.409 154 Y N 1.618 121.930 120.300 0.019 0.000 2.328 154 Y HA 0.470 5.022 4.550 0.003 0.000 0.337 154 Y C -0.789 175.125 175.900 0.022 0.000 1.008 154 Y CA -0.527 57.609 58.100 0.060 0.000 1.129 154 Y CB 1.298 39.826 38.460 0.113 0.000 1.185 154 Y HN 0.545 nan 8.280 nan 0.000 0.476 155 V N 3.283 122.817 119.914 -0.634 0.000 2.960 155 V HA 0.826 4.948 4.120 0.003 0.000 0.315 155 V C -1.203 174.331 176.094 -0.933 0.000 1.087 155 V CA -0.986 60.928 62.300 -0.642 0.000 0.982 155 V CB 1.820 33.429 31.823 -0.357 0.000 1.039 155 V HN 0.846 nan 8.190 nan 0.000 0.437 156 E N 1.814 121.649 120.200 -0.607 0.000 2.408 156 E HA 0.832 5.184 4.350 0.003 0.000 0.275 156 E C -1.035 175.420 176.600 -0.241 0.000 0.935 156 E CA -0.822 55.322 56.400 -0.427 0.000 0.775 156 E CB 2.210 31.739 29.700 -0.284 0.000 1.277 156 E HN 1.308 nan 8.360 nan 0.000 0.455 157 C N -0.668 118.522 119.300 -0.183 0.000 3.311 157 C HA 0.848 5.310 4.460 0.003 0.000 0.325 157 C C -0.661 174.286 174.990 -0.073 0.000 1.352 157 C CA -0.864 58.085 59.018 -0.115 0.000 1.308 157 C CB 1.175 28.846 27.740 -0.117 0.000 1.619 157 C HN 0.734 nan 8.230 nan 0.000 0.469 158 S N 0.320 115.996 115.700 -0.039 0.000 2.454 158 S HA 0.658 5.130 4.470 0.003 0.000 0.306 158 S C 0.784 175.396 174.600 0.019 0.000 1.100 158 S CA 0.244 58.433 58.200 -0.019 0.000 1.087 158 S CB 1.427 64.605 63.200 -0.036 0.000 1.019 158 S HN 1.910 nan 8.310 nan 0.000 0.480 159 A N 4.506 127.372 122.820 0.076 0.000 2.016 159 A HA 0.124 4.446 4.320 0.003 0.000 0.217 159 A C 1.781 179.445 177.584 0.134 0.000 1.162 159 A CA 0.678 52.821 52.037 0.176 0.000 0.662 159 A CB -0.563 18.618 19.000 0.300 0.000 0.812 159 A HN 0.811 nan 8.150 nan 0.000 0.450 160 L N 0.271 121.433 121.223 -0.101 0.000 2.056 160 L HA -0.079 4.263 4.340 0.003 0.000 0.207 160 L C 2.601 179.343 176.870 -0.213 0.000 1.078 160 L CA 2.751 57.320 54.840 -0.451 0.000 0.749 160 L CB -0.483 41.233 42.059 -0.571 0.000 0.901 160 L HN 0.511 nan 8.230 nan 0.000 0.433 161 T N -5.125 109.362 114.554 -0.112 0.000 3.037 161 T HA 0.060 4.412 4.350 0.003 0.000 0.251 161 T C 1.036 175.725 174.700 -0.018 0.000 1.079 161 T CA 0.498 62.559 62.100 -0.065 0.000 1.067 161 T CB 0.080 68.914 68.868 -0.057 0.000 0.948 161 T HN 0.510 nan 8.240 nan 0.000 0.496 162 Q N -0.324 119.481 119.800 0.007 0.000 2.385 162 Q HA -0.171 4.171 4.340 0.003 0.000 0.215 162 Q C 0.285 176.303 176.000 0.029 0.000 0.671 162 Q CA 0.538 56.368 55.803 0.045 0.000 1.335 162 Q CB -1.369 27.407 28.738 0.062 0.000 1.425 162 Q HN 0.664 nan 8.270 nan 0.000 0.781 163 R N 0.766 121.267 120.500 0.002 0.000 2.458 163 R HA 0.196 4.538 4.340 0.003 0.000 0.303 163 R C 1.165 177.453 176.300 -0.020 0.000 1.013 163 R CA 1.606 57.701 56.100 -0.009 0.000 1.026 163 R CB -0.107 30.182 30.300 -0.019 0.000 0.948 163 R HN 0.431 nan 8.270 nan 0.000 0.417 164 G N 3.679 112.466 108.800 -0.022 0.000 2.184 164 G HA2 -0.311 3.651 3.960 0.003 0.000 0.264 164 G HA3 -0.311 3.651 3.960 0.003 0.000 0.264 164 G C 0.431 175.293 174.900 -0.063 0.000 0.975 164 G CA 0.322 45.391 45.100 -0.052 0.000 0.642 164 G HN 0.598 nan 8.290 nan 0.000 0.536 165 L N 0.379 121.596 121.223 -0.009 0.000 2.044 165 L HA 0.332 4.674 4.340 0.003 0.000 0.205 165 L C 2.661 179.552 176.870 0.034 0.000 1.075 165 L CA 2.892 57.745 54.840 0.022 0.000 0.747 165 L CB -0.549 41.583 42.059 0.123 0.000 0.903 165 L HN 0.291 nan 8.230 nan 0.000 0.435 166 K N -0.447 120.013 120.400 0.099 0.000 2.063 166 K HA -0.249 4.073 4.320 0.003 0.000 0.208 166 K C 1.984 178.598 176.600 0.022 0.000 1.048 166 K CA 1.780 58.144 56.287 0.128 0.000 0.928 166 K CB -0.364 32.235 32.500 0.165 0.000 0.713 166 K HN 0.401 nan 8.250 nan 0.000 0.442 167 N N 0.578 119.260 118.700 -0.030 0.000 2.166 167 N HA -0.150 4.592 4.740 0.003 0.000 0.186 167 N C 1.489 176.906 175.510 -0.156 0.000 1.019 167 N CA 0.960 53.966 53.050 -0.073 0.000 0.856 167 N CB 0.004 38.445 38.487 -0.077 0.000 0.993 167 N HN -0.088 nan 8.380 nan 0.000 0.426 168 V N -0.101 119.653 119.914 -0.266 0.000 2.252 168 V HA -0.251 3.871 4.120 0.003 0.000 0.249 168 V C 1.664 177.449 176.094 -0.515 0.000 1.056 168 V CA 1.883 63.898 62.300 -0.475 0.000 1.022 168 V CB -0.757 30.618 31.823 -0.746 0.000 0.641 168 V HN 0.313 nan 8.190 nan 0.000 0.445 169 F N -0.141 119.632 119.950 -0.294 0.000 2.367 169 F HA -0.036 4.492 4.527 0.003 0.000 0.298 169 F C 2.195 177.914 175.800 -0.135 0.000 1.094 169 F CA 0.994 58.833 58.000 -0.268 0.000 1.409 169 F CB -0.425 38.249 39.000 -0.542 0.000 1.064 169 F HN 0.178 nan 8.300 nan 0.000 0.528 170 D N 0.215 120.632 120.400 0.029 0.000 2.144 170 D HA -0.132 4.510 4.640 0.003 0.000 0.200 170 D C 2.106 178.382 176.300 -0.041 0.000 0.978 170 D CA 1.025 55.029 54.000 0.006 0.000 0.833 170 D CB -0.250 40.551 40.800 0.001 0.000 0.961 170 D HN 0.194 nan 8.370 nan 0.000 0.470 171 E N 0.330 120.484 120.200 -0.077 0.000 2.208 171 E HA -0.003 4.349 4.350 0.003 0.000 0.193 171 E C 1.979 178.533 176.600 -0.077 0.000 0.988 171 E CA 0.442 56.790 56.400 -0.087 0.000 0.828 171 E CB -0.009 29.622 29.700 -0.114 0.000 0.763 171 E HN 0.194 nan 8.360 nan 0.000 0.478 172 A N 0.886 123.658 122.820 -0.079 0.000 1.930 172 A HA -0.097 4.225 4.320 0.003 0.000 0.217 172 A C 2.261 179.843 177.584 -0.003 0.000 1.175 172 A CA 0.764 52.778 52.037 -0.040 0.000 0.627 172 A CB -0.459 18.524 19.000 -0.028 0.000 0.815 172 A HN 0.146 nan 8.150 nan 0.000 0.443 173 I N -0.798 119.773 120.570 0.001 0.000 2.202 173 I HA -0.218 3.953 4.170 0.003 0.000 0.242 173 I C 2.240 178.320 176.117 -0.062 0.000 1.091 173 I CA 0.766 62.055 61.300 -0.018 0.000 1.368 173 I CB -0.264 37.708 38.000 -0.047 0.000 1.058 173 I HN 0.209 nan 8.210 nan 0.000 0.410 174 L N 0.764 121.942 121.223 -0.075 0.000 2.012 174 L HA -0.215 4.127 4.340 0.003 0.000 0.210 174 L C 2.680 179.520 176.870 -0.050 0.000 1.073 174 L CA 2.233 57.027 54.840 -0.076 0.000 0.748 174 L CB -1.307 40.710 42.059 -0.071 0.000 0.891 174 L HN 0.233 nan 8.230 nan 0.000 0.431 175 A N -0.967 121.828 122.820 -0.041 0.000 1.933 175 A HA -0.147 4.175 4.320 0.003 0.000 0.218 175 A C 2.412 179.988 177.584 -0.013 0.000 1.175 175 A CA 1.826 53.844 52.037 -0.030 0.000 0.628 175 A CB -0.849 18.133 19.000 -0.031 0.000 0.814 175 A HN 0.407 nan 8.150 nan 0.000 0.444 176 A N -0.869 121.947 122.820 -0.006 0.000 2.066 176 A HA 0.192 4.514 4.320 0.003 0.000 0.218 176 A C 2.001 179.593 177.584 0.013 0.000 1.157 176 A CA 1.040 53.082 52.037 0.008 0.000 0.670 176 A CB -0.355 18.657 19.000 0.019 0.000 0.804 176 A HN 0.455 nan 8.150 nan 0.000 0.453 177 L N -0.578 120.643 121.223 -0.002 0.000 2.375 177 L HA 0.043 4.385 4.340 0.003 0.000 0.215 177 L C 1.096 177.969 176.870 0.005 0.000 1.108 177 L CA 0.067 54.910 54.840 0.005 0.000 0.830 177 L CB -0.274 41.764 42.059 -0.035 0.000 0.959 177 L HN 0.440 nan 8.230 nan 0.000 0.457 178 E N 0.000 120.196 120.200 -0.006 0.000 2.725 178 E HA 0.000 4.352 4.350 0.003 0.000 0.291 178 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 178 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440