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 2yzc_1_F DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.591 121.989 120.400 -0.004 0.000 2.234 12 K HA 0.783 5.104 4.320 0.000 0.000 0.277 12 K C -0.349 176.248 176.600 -0.006 0.000 1.038 12 K CA -0.546 55.738 56.287 -0.005 0.000 0.888 12 K CB 0.954 33.451 32.500 -0.005 0.000 1.091 12 K HN 0.860 nan 8.250 nan 0.000 0.467 13 V N 2.625 122.535 119.914 -0.006 0.000 2.481 13 V HA 0.639 4.760 4.120 0.000 0.000 0.286 13 V C 0.246 176.334 176.094 -0.010 0.000 1.042 13 V CA -0.504 61.791 62.300 -0.007 0.000 0.928 13 V CB 1.308 33.128 31.823 -0.005 0.000 0.986 13 V HN 0.841 nan 8.190 nan 0.000 0.462 14 V N 3.346 123.252 119.914 -0.013 0.000 2.962 14 V HA 0.709 4.829 4.120 0.000 0.000 0.313 14 V C -0.787 175.288 176.094 -0.031 0.000 1.099 14 V CA -1.199 61.090 62.300 -0.019 0.000 0.971 14 V CB 1.908 33.721 31.823 -0.018 0.000 1.028 14 V HN 0.664 nan 8.190 nan 0.000 0.430 15 L N 3.865 125.059 121.223 -0.047 0.000 2.313 15 L HA 0.831 5.171 4.340 0.000 0.000 0.282 15 L C 0.672 177.496 176.870 -0.077 0.000 1.092 15 L CA 1.200 55.987 54.840 -0.088 0.000 0.831 15 L CB 0.566 42.537 42.059 -0.146 0.000 1.159 15 L HN 1.069 nan 8.230 nan 0.000 0.442 16 G N 3.700 112.458 108.800 -0.071 0.000 2.882 16 G HA2 0.244 4.204 3.960 0.000 0.000 0.164 16 G HA3 0.244 4.204 3.960 0.000 0.000 0.164 16 G C -0.636 174.235 174.900 -0.049 0.000 1.429 16 G CA -0.634 44.438 45.100 -0.047 0.000 1.059 16 G HN 0.661 nan 8.290 nan 0.000 0.581 17 Q N 0.318 120.102 119.800 -0.026 0.000 2.349 17 Q HA 0.309 4.649 4.340 0.000 0.000 0.287 17 Q C -0.456 175.536 176.000 -0.013 0.000 1.044 17 Q CA 0.634 56.430 55.803 -0.011 0.000 0.918 17 Q CB 0.481 29.217 28.738 -0.003 0.000 1.242 17 Q HN 0.668 nan 8.270 nan 0.000 0.405 18 N N -0.001 118.712 118.700 0.021 0.000 2.710 18 N HA 0.390 5.130 4.740 0.000 0.000 0.257 18 N C -1.892 173.687 175.510 0.116 0.000 1.327 18 N CA -0.945 52.137 53.050 0.052 0.000 0.861 18 N CB 1.486 39.969 38.487 -0.007 0.000 1.532 18 N HN 0.589 nan 8.380 nan 0.000 0.499 19 Q N -0.839 119.025 119.800 0.107 0.000 2.578 19 Q HA 0.521 4.861 4.340 0.000 0.000 0.284 19 Q C -1.916 174.120 176.000 0.060 0.000 0.960 19 Q CA -1.094 54.747 55.803 0.064 0.000 0.809 19 Q CB 1.885 30.588 28.738 -0.058 0.000 1.462 19 Q HN 0.841 nan 8.270 nan 0.000 0.392 20 Y N -1.494 118.659 120.300 -0.244 0.000 2.641 20 Y HA 0.868 5.418 4.550 -0.000 0.000 0.333 20 Y C -0.796 174.923 175.900 -0.301 0.000 1.174 20 Y CA 0.025 57.969 58.100 -0.261 0.000 1.057 20 Y CB 1.300 39.578 38.460 -0.303 0.000 1.322 20 Y HN 1.133 nan 8.280 nan 0.000 0.457 21 G N 1.641 110.126 108.800 -0.524 0.000 2.335 21 G HA2 0.400 4.360 3.960 0.000 0.000 0.291 21 G HA3 0.400 4.360 3.960 0.000 0.000 0.291 21 G C -2.206 172.534 174.900 -0.266 0.000 1.261 21 G CA -1.173 43.580 45.100 -0.578 0.000 0.871 21 G HN 0.632 nan 8.290 nan 0.000 0.491 22 K N 0.263 120.524 120.400 -0.232 0.000 2.213 22 K HA 0.787 5.107 4.320 0.000 0.000 0.270 22 K C 0.011 176.542 176.600 -0.115 0.000 1.002 22 K CA 0.185 56.396 56.287 -0.126 0.000 0.868 22 K CB 1.246 33.695 32.500 -0.084 0.000 1.093 22 K HN 1.002 nan 8.250 nan 0.000 0.454 23 A N 3.528 126.300 122.820 -0.080 0.000 2.325 23 A HA 0.447 4.767 4.320 0.000 0.000 0.333 23 A C -0.852 176.714 177.584 -0.029 0.000 1.155 23 A CA -0.426 51.571 52.037 -0.066 0.000 0.814 23 A CB 0.215 19.178 19.000 -0.062 0.000 1.206 23 A HN 0.932 nan 8.150 nan 0.000 0.482 24 E N -0.164 120.025 120.200 -0.019 0.000 2.240 24 E HA -0.128 4.222 4.350 0.000 0.000 0.194 24 E C -0.842 175.776 176.600 0.030 0.000 1.385 24 E CA 0.402 56.810 56.400 0.014 0.000 0.686 24 E CB -1.563 28.152 29.700 0.026 0.000 1.125 24 E HN 0.383 nan 8.360 nan 0.000 0.359 25 V N 2.258 122.178 119.914 0.010 0.000 2.389 25 V HA 0.114 4.234 4.120 0.000 0.000 0.264 25 V C 0.862 176.980 176.094 0.040 0.000 1.049 25 V CA -0.192 62.115 62.300 0.012 0.000 0.932 25 V CB 0.911 32.674 31.823 -0.100 0.000 1.011 25 V HN 0.204 nan 8.190 nan 0.000 0.475 26 R N 5.296 125.872 120.500 0.126 0.000 2.242 26 R HA 0.413 4.753 4.340 0.000 0.000 0.334 26 R C -0.639 175.790 176.300 0.214 0.000 1.071 26 R CA -0.194 56.004 56.100 0.163 0.000 0.922 26 R CB 0.949 31.343 30.300 0.157 0.000 1.023 26 R HN 0.564 nan 8.270 nan 0.000 0.458 27 L N 3.552 124.868 121.223 0.155 0.000 2.346 27 L HA 0.508 4.848 4.340 0.000 0.000 0.276 27 L C -1.064 175.891 176.870 0.142 0.000 1.006 27 L CA -0.888 54.059 54.840 0.179 0.000 0.817 27 L CB 2.115 44.178 42.059 0.007 0.000 1.272 27 L HN 0.219 nan 8.230 nan 0.000 0.421 28 V N 4.421 124.414 119.914 0.131 0.000 2.443 28 V HA 0.368 4.488 4.120 0.000 0.000 0.293 28 V C -0.567 175.535 176.094 0.013 0.000 1.021 28 V CA -0.728 61.601 62.300 0.047 0.000 0.848 28 V CB 1.902 33.726 31.823 0.001 0.000 0.998 28 V HN 0.643 nan 8.190 nan 0.000 0.424 29 K N 4.659 125.041 120.400 -0.030 0.000 2.307 29 K HA 0.653 4.973 4.320 0.000 0.000 0.263 29 K C -1.228 175.273 176.600 -0.164 0.000 0.973 29 K CA -0.325 55.917 56.287 -0.074 0.000 0.846 29 K CB 1.641 34.086 32.500 -0.091 0.000 1.100 29 K HN 0.390 nan 8.250 nan 0.000 0.438 30 V N 4.255 124.076 119.914 -0.155 0.000 2.394 30 V HA 0.368 4.488 4.120 0.000 0.000 0.282 30 V C -0.306 175.666 176.094 -0.202 0.000 1.031 30 V CA -0.714 61.472 62.300 -0.190 0.000 0.881 30 V CB 1.634 33.352 31.823 -0.174 0.000 0.982 30 V HN 0.849 nan 8.190 nan 0.000 0.451 31 T N 5.947 120.381 114.554 -0.200 0.000 2.733 31 T HA 0.431 4.781 4.350 0.000 0.000 0.294 31 T C 0.468 175.039 174.700 -0.215 0.000 0.956 31 T CA -0.490 61.502 62.100 -0.179 0.000 0.987 31 T CB 0.258 69.040 68.868 -0.144 0.000 0.920 31 T HN 0.846 nan 8.240 nan 0.000 0.470 32 R N 1.370 121.715 120.500 -0.258 0.000 2.688 32 R HA 0.211 4.551 4.340 0.000 0.000 0.396 32 R C 0.450 176.670 176.300 -0.133 0.000 1.081 32 R CA -0.562 55.330 56.100 -0.347 0.000 1.093 32 R CB -0.759 29.060 30.300 -0.802 0.000 1.338 32 R HN 0.390 nan 8.270 nan 0.000 0.613 33 N N 0.113 118.770 118.700 -0.071 0.000 2.381 33 N HA -0.137 4.603 4.740 0.000 0.000 0.182 33 N C 0.461 175.974 175.510 0.005 0.000 1.025 33 N CA 1.460 54.490 53.050 -0.033 0.000 0.888 33 N CB 0.032 38.501 38.487 -0.030 0.000 0.965 33 N HN 0.514 nan 8.380 nan 0.000 0.438 34 T N -5.445 109.131 114.554 0.036 0.000 2.858 34 T HA 0.739 5.089 4.350 0.000 0.000 0.285 34 T C 0.877 175.675 174.700 0.163 0.000 1.052 34 T CA -0.536 61.609 62.100 0.074 0.000 1.009 34 T CB 1.383 70.287 68.868 0.061 0.000 1.241 34 T HN -0.003 nan 8.240 nan 0.000 0.542 35 A N 0.002 122.905 122.820 0.139 0.000 2.119 35 A HA 0.169 4.489 4.320 0.000 0.000 0.217 35 A C 1.568 179.255 177.584 0.171 0.000 1.153 35 A CA 0.708 52.836 52.037 0.151 0.000 0.692 35 A CB -0.629 18.409 19.000 0.063 0.000 0.799 35 A HN 0.656 nan 8.150 nan 0.000 0.458 36 R N 1.502 122.108 120.500 0.177 0.000 2.608 36 R HA 0.201 4.541 4.340 0.000 0.000 0.277 36 R C -0.644 175.835 176.300 0.298 0.000 1.341 36 R CA -0.134 56.067 56.100 0.168 0.000 1.199 36 R CB -1.163 29.198 30.300 0.102 0.000 1.156 36 R HN 0.640 nan 8.270 nan 0.000 0.558 37 H N 1.805 120.980 119.070 0.176 0.000 2.707 37 H HA 0.145 4.701 4.556 0.000 0.000 0.359 37 H C -0.099 175.367 175.328 0.231 0.000 1.113 37 H CA -0.324 55.841 56.048 0.196 0.000 1.422 37 H CB 1.070 30.993 29.762 0.269 0.000 1.443 37 H HN 0.415 nan 8.280 nan 0.000 0.591 38 E N 2.176 122.478 120.200 0.170 0.000 2.256 38 E HA 0.369 4.719 4.350 0.000 0.000 0.267 38 E C -0.512 175.984 176.600 -0.173 0.000 0.892 38 E CA -0.790 55.626 56.400 0.026 0.000 0.775 38 E CB 2.743 32.434 29.700 -0.016 0.000 1.207 38 E HN 0.345 nan 8.360 nan 0.000 0.420 39 I N 1.665 122.043 120.570 -0.320 0.000 2.498 39 I HA 0.285 4.455 4.170 0.000 0.000 0.290 39 I C -0.349 175.620 176.117 -0.246 0.000 1.032 39 I CA -0.570 60.473 61.300 -0.428 0.000 1.073 39 I CB 1.759 39.233 38.000 -0.877 0.000 1.251 39 I HN 0.350 nan 8.210 nan 0.000 0.426 40 Q N 3.710 123.392 119.800 -0.198 0.000 2.310 40 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 40 Q C -1.321 174.675 176.000 -0.006 0.000 1.025 40 Q CA -0.682 55.068 55.803 -0.089 0.000 0.772 40 Q CB 2.878 31.510 28.738 -0.177 0.000 1.253 40 Q HN 0.379 nan 8.270 nan 0.000 0.450 41 D N 3.681 124.134 120.400 0.088 0.000 2.481 41 D HA 0.486 5.126 4.640 0.000 0.000 0.246 41 D C -1.357 175.019 176.300 0.127 0.000 1.109 41 D CA -0.242 53.882 54.000 0.208 0.000 0.845 41 D CB 0.848 41.960 40.800 0.519 0.000 1.160 41 D HN 0.448 nan 8.370 nan 0.000 0.534 42 L N 2.780 124.057 121.223 0.090 0.000 2.333 42 L HA 0.533 4.873 4.340 0.000 0.000 0.263 42 L C 0.096 176.998 176.870 0.054 0.000 1.014 42 L CA -0.998 53.805 54.840 -0.062 0.000 0.820 42 L CB 2.384 44.373 42.059 -0.116 0.000 1.352 42 L HN 0.278 nan 8.230 nan 0.000 0.421 43 N N 0.797 119.471 118.700 -0.044 0.000 2.569 43 N HA 0.483 5.223 4.740 0.000 0.000 0.254 43 N C -1.622 173.871 175.510 -0.028 0.000 1.004 43 N CA -0.330 52.760 53.050 0.067 0.000 0.904 43 N CB 1.605 40.196 38.487 0.173 0.000 1.165 43 N HN 0.252 nan 8.380 nan 0.000 0.513 44 V N 2.148 122.052 119.914 -0.017 0.000 2.547 44 V HA 0.500 4.620 4.120 0.000 0.000 0.299 44 V C 0.207 176.281 176.094 -0.033 0.000 1.040 44 V CA -0.334 61.952 62.300 -0.024 0.000 0.913 44 V CB 1.700 33.525 31.823 0.002 0.000 0.992 44 V HN 0.536 nan 8.190 nan 0.000 0.449 45 T N 2.801 117.331 114.554 -0.041 0.000 2.848 45 T HA 0.464 4.814 4.350 0.000 0.000 0.285 45 T C -0.520 174.117 174.700 -0.105 0.000 0.995 45 T CA -0.406 61.645 62.100 -0.081 0.000 0.970 45 T CB 1.537 70.345 68.868 -0.100 0.000 0.976 45 T HN 0.710 nan 8.240 nan 0.000 0.441 46 S N 3.339 118.939 115.700 -0.167 0.000 2.552 46 S HA 0.564 5.034 4.470 0.000 0.000 0.314 46 S C -1.208 173.072 174.600 -0.534 0.000 1.099 46 S CA -0.618 57.413 58.200 -0.281 0.000 1.070 46 S CB 0.741 63.919 63.200 -0.037 0.000 0.998 46 S HN 0.663 nan 8.310 nan 0.000 0.474 47 Q N 3.612 122.915 119.800 -0.828 0.000 2.331 47 Q HA 0.537 4.877 4.340 0.000 0.000 0.272 47 Q C -1.211 174.289 176.000 -0.834 0.000 1.062 47 Q CA -0.708 54.647 55.803 -0.746 0.000 0.806 47 Q CB 2.262 30.683 28.738 -0.528 0.000 1.312 47 Q HN 0.634 nan 8.270 nan 0.000 0.431 48 L N 1.675 122.481 121.223 -0.696 0.000 2.344 48 L HA 0.676 5.016 4.340 0.000 0.000 0.272 48 L C -0.188 176.694 176.870 0.020 0.000 1.035 48 L CA -0.836 53.800 54.840 -0.339 0.000 0.807 48 L CB 1.334 43.246 42.059 -0.245 0.000 1.237 48 L HN 0.426 nan 8.230 nan 0.000 0.442 49 R N 0.328 120.964 120.500 0.227 0.000 2.744 49 R HA 0.826 5.166 4.340 0.000 0.000 0.279 49 R C -0.350 176.126 176.300 0.293 0.000 0.977 49 R CA -0.507 55.795 56.100 0.337 0.000 0.906 49 R CB 2.325 32.688 30.300 0.105 0.000 1.197 49 R HN 0.879 nan 8.270 nan 0.000 0.463 50 G N 0.812 109.678 108.800 0.109 0.000 2.455 50 G HA2 -0.049 3.911 3.960 0.000 0.000 0.223 50 G HA3 -0.049 3.911 3.960 0.000 0.000 0.223 50 G C -1.792 172.849 174.900 -0.432 0.000 1.226 50 G CA -0.692 44.270 45.100 -0.229 0.000 0.948 50 G HN 0.521 nan 8.290 nan 0.000 0.478 51 D N 0.260 120.351 120.400 -0.514 0.000 2.441 51 D HA 0.577 5.217 4.640 0.000 0.000 0.221 51 D C -0.242 175.822 176.300 -0.392 0.000 1.156 51 D CA -0.477 53.347 54.000 -0.294 0.000 0.896 51 D CB -0.260 40.501 40.800 -0.066 0.000 1.028 51 D HN 0.219 nan 8.370 nan 0.000 0.509 52 F N 2.010 122.061 119.950 0.169 0.000 2.805 52 F HA 0.200 4.728 4.527 0.000 0.000 0.317 52 F C 1.763 177.659 175.800 0.160 0.000 1.146 52 F CA -0.616 57.480 58.000 0.159 0.000 1.265 52 F CB 0.597 39.716 39.000 0.197 0.000 0.992 52 F HN 0.271 nan 8.300 nan 0.000 0.511 53 E N 1.941 122.239 120.200 0.163 0.000 2.049 53 E HA -0.234 4.116 4.350 0.000 0.000 0.198 53 E C 2.304 178.956 176.600 0.087 0.000 1.007 53 E CA 1.962 58.415 56.400 0.088 0.000 0.809 53 E CB -0.094 29.620 29.700 0.024 0.000 0.749 53 E HN 0.334 nan 8.360 nan 0.000 0.450 54 A N 0.482 123.310 122.820 0.014 0.000 1.969 54 A HA 0.002 4.323 4.320 0.000 0.000 0.218 54 A C 2.398 179.956 177.584 -0.042 0.000 1.169 54 A CA 1.884 53.892 52.037 -0.050 0.000 0.635 54 A CB -0.893 18.012 19.000 -0.158 0.000 0.810 54 A HN 0.394 nan 8.150 nan 0.000 0.445 55 A N -0.623 122.188 122.820 -0.014 0.000 1.902 55 A HA -0.153 4.167 4.320 0.000 0.000 0.217 55 A C 1.959 179.456 177.584 -0.145 0.000 1.181 55 A CA 1.984 53.954 52.037 -0.111 0.000 0.623 55 A CB -0.752 18.150 19.000 -0.164 0.000 0.818 55 A HN 0.666 nan 8.150 nan 0.000 0.443 56 H N -0.525 118.510 119.070 -0.057 0.000 2.343 56 H HA -0.023 4.533 4.556 0.000 0.000 0.303 56 H C 2.602 177.902 175.328 -0.046 0.000 1.068 56 H CA 2.022 58.040 56.048 -0.051 0.000 1.359 56 H CB -0.359 29.389 29.762 -0.024 0.000 1.402 56 H HN 0.634 nan 8.280 nan 0.000 0.515 57 T N -2.533 112.076 114.554 0.091 0.000 2.985 57 T HA 0.148 4.498 4.350 0.000 0.000 0.266 57 T C 1.784 176.480 174.700 -0.007 0.000 1.076 57 T CA 0.889 63.007 62.100 0.030 0.000 1.135 57 T CB 0.027 68.904 68.868 0.016 0.000 0.890 57 T HN 0.323 nan 8.240 nan 0.000 0.480 58 A N -0.237 122.566 122.820 -0.028 0.000 2.600 58 A HA 0.702 5.022 4.320 0.000 0.000 0.252 58 A C 1.684 179.228 177.584 -0.066 0.000 1.200 58 A CA 0.435 52.444 52.037 -0.046 0.000 0.981 58 A CB -0.148 18.820 19.000 -0.053 0.000 1.207 58 A HN 1.293 nan 8.150 nan 0.000 0.577 59 G N 0.542 109.292 108.800 -0.083 0.000 2.160 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 59 G C -0.161 174.670 174.900 -0.115 0.000 1.008 59 G CA 0.413 45.448 45.100 -0.108 0.000 0.724 59 G HN 0.691 nan 8.290 nan 0.000 0.514 60 D N 0.272 120.599 120.400 -0.121 0.000 2.336 60 D HA 0.291 4.931 4.640 0.000 0.000 0.249 60 D C 1.068 177.265 176.300 -0.172 0.000 1.213 60 D CA -0.625 53.291 54.000 -0.141 0.000 0.870 60 D CB 0.120 40.827 40.800 -0.156 0.000 1.076 60 D HN 0.112 nan 8.370 nan 0.000 0.483 61 N N 3.161 121.768 118.700 -0.154 0.000 2.313 61 N HA 0.063 4.803 4.740 0.000 0.000 0.207 61 N C 1.197 176.620 175.510 -0.145 0.000 1.141 61 N CA 0.045 53.003 53.050 -0.152 0.000 0.830 61 N CB 0.721 39.134 38.487 -0.123 0.000 1.008 61 N HN 0.500 nan 8.380 nan 0.000 0.481 62 A N 0.397 123.091 122.820 -0.209 0.000 1.940 62 A HA -0.186 4.134 4.320 0.000 0.000 0.219 62 A C 1.409 178.826 177.584 -0.279 0.000 1.176 62 A CA 1.396 53.300 52.037 -0.222 0.000 0.631 62 A CB -0.409 18.412 19.000 -0.299 0.000 0.814 62 A HN 0.266 nan 8.150 nan 0.000 0.446 63 H N -1.452 117.304 119.070 -0.525 0.000 2.539 63 H HA 0.248 4.804 4.556 0.000 0.000 0.269 63 H C -0.000 175.306 175.328 -0.037 0.000 0.980 63 H CA -0.233 55.284 56.048 -0.885 0.000 1.152 63 H CB -0.178 29.034 29.762 -0.916 0.000 1.407 63 H HN 0.166 nan 8.280 nan 0.000 0.564 64 V N 2.609 122.561 119.914 0.063 0.000 2.313 64 V HA 0.033 4.153 4.120 0.000 0.000 0.252 64 V C 0.384 176.543 176.094 0.108 0.000 1.112 64 V CA -0.434 61.873 62.300 0.012 0.000 0.984 64 V CB 0.285 31.969 31.823 -0.232 0.000 1.157 64 V HN -0.044 nan 8.190 nan 0.000 0.493 65 V N 5.366 125.407 119.914 0.212 0.000 2.425 65 V HA 0.219 4.339 4.120 0.000 0.000 0.276 65 V C 1.206 177.371 176.094 0.117 0.000 1.017 65 V CA -0.020 62.322 62.300 0.070 0.000 1.062 65 V CB 0.470 32.181 31.823 -0.187 0.000 0.997 65 V HN 0.938 nan 8.190 nan 0.000 0.476 66 A N 4.598 127.471 122.820 0.089 0.000 2.587 66 A HA 0.160 4.480 4.320 0.000 0.000 0.233 66 A C 1.734 179.352 177.584 0.056 0.000 1.049 66 A CA 0.605 52.688 52.037 0.076 0.000 0.754 66 A CB 0.053 19.087 19.000 0.056 0.000 0.977 66 A HN 1.162 nan 8.150 nan 0.000 0.509 67 T N -0.716 113.869 114.554 0.052 0.000 2.915 67 T HA -0.170 4.180 4.350 0.000 0.000 0.269 67 T C 1.203 175.900 174.700 -0.006 0.000 1.071 67 T CA 1.888 63.975 62.100 -0.022 0.000 1.132 67 T CB -0.374 68.483 68.868 -0.018 0.000 0.878 67 T HN 0.734 nan 8.240 nan 0.000 0.479 68 D N 1.007 121.423 120.400 0.026 0.000 2.144 68 D HA -0.077 4.563 4.640 0.000 0.000 0.200 68 D C 2.146 178.486 176.300 0.066 0.000 0.978 68 D CA 1.402 55.429 54.000 0.045 0.000 0.833 68 D CB -0.354 40.474 40.800 0.046 0.000 0.961 68 D HN 0.382 nan 8.370 nan 0.000 0.470 69 T N -0.244 114.355 114.554 0.075 0.000 2.777 69 T HA -0.137 4.213 4.350 0.000 0.000 0.266 69 T C 1.855 176.639 174.700 0.140 0.000 1.040 69 T CA 0.998 63.168 62.100 0.117 0.000 1.141 69 T CB -0.201 68.758 68.868 0.152 0.000 0.868 69 T HN 0.274 nan 8.240 nan 0.000 0.444 70 Q N 0.616 120.466 119.800 0.084 0.000 2.124 70 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 70 Q C 2.404 178.440 176.000 0.060 0.000 0.977 70 Q CA 1.169 57.020 55.803 0.079 0.000 0.850 70 Q CB -0.151 28.456 28.738 -0.219 0.000 0.901 70 Q HN 0.439 nan 8.270 nan 0.000 0.429 71 K N 0.753 121.169 120.400 0.027 0.000 2.026 71 K HA -0.173 4.147 4.320 0.000 0.000 0.208 71 K C 1.607 178.254 176.600 0.079 0.000 1.048 71 K CA 1.394 57.697 56.287 0.027 0.000 0.929 71 K CB 0.042 32.591 32.500 0.082 0.000 0.713 71 K HN 0.120 nan 8.250 nan 0.000 0.439 72 N N 0.448 119.224 118.700 0.126 0.000 2.149 72 N HA -0.121 4.619 4.740 0.000 0.000 0.188 72 N C 1.648 177.191 175.510 0.055 0.000 1.019 72 N CA 1.799 54.941 53.050 0.154 0.000 0.857 72 N CB -0.730 37.823 38.487 0.110 0.000 0.997 72 N HN 0.272 nan 8.380 nan 0.000 0.426 73 T N 0.724 115.244 114.554 -0.058 0.000 2.788 73 T HA -0.042 4.308 4.350 0.000 0.000 0.268 73 T C 2.158 176.584 174.700 -0.457 0.000 1.044 73 T CA 0.695 62.572 62.100 -0.371 0.000 1.139 73 T CB -0.285 68.328 68.868 -0.426 0.000 0.867 73 T HN -0.017 nan 8.240 nan 0.000 0.454 74 V N 0.377 120.146 119.914 -0.241 0.000 2.261 74 V HA -0.185 3.935 4.120 0.000 0.000 0.246 74 V C 2.150 178.239 176.094 -0.008 0.000 1.047 74 V CA 1.631 63.832 62.300 -0.165 0.000 1.015 74 V CB -0.745 30.926 31.823 -0.254 0.000 0.642 74 V HN 0.468 nan 8.190 nan 0.000 0.446 75 Y N 0.542 120.897 120.300 0.091 0.000 2.242 75 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 75 Y C 2.503 178.474 175.900 0.119 0.000 1.137 75 Y CA 1.038 59.199 58.100 0.102 0.000 1.181 75 Y CB -1.089 37.406 38.460 0.059 0.000 0.989 75 Y HN 0.183 nan 8.280 nan 0.000 0.527 76 A N -0.277 122.677 122.820 0.222 0.000 1.902 76 A HA -0.166 4.154 4.320 0.000 0.000 0.217 76 A C 2.173 179.964 177.584 0.345 0.000 1.181 76 A CA 1.382 53.542 52.037 0.206 0.000 0.623 76 A CB -1.302 17.767 19.000 0.115 0.000 0.818 76 A HN 0.516 nan 8.150 nan 0.000 0.443 77 F N -0.216 119.777 119.950 0.071 0.000 2.234 77 F HA -0.112 4.415 4.527 0.000 0.000 0.299 77 F C 2.824 178.799 175.800 0.291 0.000 1.087 77 F CA 0.256 58.321 58.000 0.108 0.000 1.340 77 F CB -0.045 38.948 39.000 -0.012 0.000 1.031 77 F HN 0.329 nan 8.300 nan 0.000 0.500 78 A N 0.511 123.639 122.820 0.513 0.000 1.972 78 A HA -0.262 4.058 4.320 0.000 0.000 0.219 78 A C 1.972 179.706 177.584 0.251 0.000 1.169 78 A CA 1.680 53.917 52.037 0.332 0.000 0.635 78 A CB -0.683 18.434 19.000 0.195 0.000 0.810 78 A HN 0.276 nan 8.150 nan 0.000 0.446 79 R N 0.782 121.407 120.500 0.209 0.000 2.127 79 R HA -0.142 4.198 4.340 0.000 0.000 0.238 79 R C 0.881 177.230 176.300 0.083 0.000 1.134 79 R CA 2.052 58.224 56.100 0.120 0.000 0.975 79 R CB -0.563 29.801 30.300 0.108 0.000 0.865 79 R HN 0.506 nan 8.270 nan 0.000 0.447 80 D N -0.324 120.141 120.400 0.108 0.000 2.347 80 D HA 0.125 4.765 4.640 0.000 0.000 0.215 80 D C 0.699 177.031 176.300 0.054 0.000 0.976 80 D CA 1.221 55.254 54.000 0.055 0.000 0.884 80 D CB 0.033 40.844 40.800 0.019 0.000 0.915 80 D HN 0.447 nan 8.370 nan 0.000 0.526 81 G N 1.122 109.984 108.800 0.102 0.000 2.781 81 G HA2 -0.051 3.909 3.960 0.000 0.000 0.683 81 G HA3 -0.051 3.909 3.960 0.000 0.000 0.683 81 G C -0.647 174.346 174.900 0.155 0.000 1.390 81 G CA -0.447 44.642 45.100 -0.018 0.000 0.850 81 G HN 0.222 nan 8.290 nan 0.000 0.557 82 F N -2.744 117.173 119.950 -0.055 0.000 2.628 82 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 82 F C 0.766 176.554 175.800 -0.020 0.000 1.108 82 F CA -0.419 57.574 58.000 -0.010 0.000 0.971 82 F CB 0.782 39.799 39.000 0.029 0.000 1.279 82 F HN 1.226 nan 8.300 nan 0.000 0.441 83 A N 1.134 124.028 122.820 0.123 0.000 1.873 83 A HA 0.305 4.625 4.320 0.000 0.000 0.215 83 A C 1.002 178.655 177.584 0.114 0.000 1.186 83 A CA 1.994 54.070 52.037 0.065 0.000 0.616 83 A CB -0.772 18.283 19.000 0.092 0.000 0.823 83 A HN 1.156 nan 8.150 nan 0.000 0.442 84 T N -6.509 108.179 114.554 0.224 0.000 2.841 84 T HA 0.455 4.805 4.350 0.000 0.000 0.296 84 T C 0.637 175.474 174.700 0.230 0.000 1.166 84 T CA 0.241 62.464 62.100 0.206 0.000 1.007 84 T CB 1.133 70.113 68.868 0.187 0.000 1.253 84 T HN -0.034 nan 8.240 nan 0.000 0.511 85 T N 0.914 115.528 114.554 0.100 0.000 2.708 85 T HA -0.071 4.279 4.350 0.000 0.000 0.266 85 T C 1.647 176.284 174.700 -0.104 0.000 1.037 85 T CA 2.025 64.122 62.100 -0.004 0.000 1.146 85 T CB -0.472 68.343 68.868 -0.089 0.000 0.865 85 T HN 0.778 nan 8.240 nan 0.000 0.435 86 E N 1.170 121.196 120.200 -0.290 0.000 2.118 86 E HA -0.125 4.225 4.350 0.000 0.000 0.195 86 E C 2.223 178.611 176.600 -0.353 0.000 0.992 86 E CA 1.111 57.200 56.400 -0.518 0.000 0.804 86 E CB -0.162 28.718 29.700 -1.367 0.000 0.741 86 E HN 0.590 nan 8.360 nan 0.000 0.458 87 E N -0.642 119.439 120.200 -0.199 0.000 2.208 87 E HA -0.132 4.218 4.350 0.000 0.000 0.193 87 E C 1.573 178.174 176.600 0.001 0.000 0.988 87 E CA 0.423 56.803 56.400 -0.033 0.000 0.828 87 E CB -0.093 29.667 29.700 0.099 0.000 0.763 87 E HN 0.218 nan 8.360 nan 0.000 0.478 88 F N 1.163 121.009 119.950 -0.174 0.000 2.163 88 F HA -0.050 4.477 4.527 0.000 0.000 0.297 88 F C 1.728 177.380 175.800 -0.248 0.000 1.094 88 F CA 1.023 58.850 58.000 -0.288 0.000 1.290 88 F CB -0.034 38.537 39.000 -0.715 0.000 1.017 88 F HN -0.099 nan 8.300 nan 0.000 0.483 89 L N -0.450 120.618 121.223 -0.257 0.000 2.141 89 L HA -0.201 4.139 4.340 0.000 0.000 0.209 89 L C 2.444 179.106 176.870 -0.346 0.000 1.094 89 L CA 0.903 55.561 54.840 -0.303 0.000 0.763 89 L CB -0.763 41.217 42.059 -0.130 0.000 0.908 89 L HN 0.192 nan 8.230 nan 0.000 0.437 90 L N -0.400 120.669 121.223 -0.256 0.000 2.046 90 L HA -0.213 4.127 4.340 0.000 0.000 0.208 90 L C 2.881 179.584 176.870 -0.279 0.000 1.077 90 L CA 1.224 55.928 54.840 -0.226 0.000 0.747 90 L CB -0.429 41.552 42.059 -0.130 0.000 0.896 90 L HN 0.243 nan 8.230 nan 0.000 0.432 91 R N 0.329 120.662 120.500 -0.278 0.000 2.081 91 R HA -0.156 4.184 4.340 0.000 0.000 0.235 91 R C 2.316 178.466 176.300 -0.250 0.000 1.131 91 R CA 1.290 57.226 56.100 -0.274 0.000 0.960 91 R CB -0.167 29.951 30.300 -0.305 0.000 0.856 91 R HN 0.302 nan 8.270 nan 0.000 0.436 92 L N -0.480 120.505 121.223 -0.396 0.000 2.017 92 L HA -0.081 4.259 4.340 0.000 0.000 0.208 92 L C 2.605 179.046 176.870 -0.715 0.000 1.073 92 L CA 1.498 56.057 54.840 -0.467 0.000 0.745 92 L CB -0.787 40.906 42.059 -0.610 0.000 0.894 92 L HN 0.437 nan 8.230 nan 0.000 0.432 93 G N -0.008 108.091 108.800 -1.168 0.000 2.440 93 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 93 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 93 G C 1.674 176.187 174.900 -0.645 0.000 1.154 93 G CA 0.638 44.764 45.100 -1.624 0.000 0.767 93 G HN 0.310 nan 8.290 nan 0.000 0.552 94 K N -0.526 119.644 120.400 -0.384 0.000 2.148 94 K HA -0.070 4.250 4.320 0.000 0.000 0.204 94 K C 2.195 178.692 176.600 -0.171 0.000 1.050 94 K CA 1.174 57.336 56.287 -0.208 0.000 0.942 94 K CB -0.232 32.169 32.500 -0.165 0.000 0.724 94 K HN 0.509 nan 8.250 nan 0.000 0.446 95 H N 0.230 119.133 119.070 -0.278 0.000 2.321 95 H HA -0.117 4.439 4.556 0.000 0.000 0.300 95 H C 1.617 176.773 175.328 -0.287 0.000 1.087 95 H CA 1.854 57.729 56.048 -0.288 0.000 1.319 95 H CB -0.130 29.459 29.762 -0.289 0.000 1.379 95 H HN 0.058 nan 8.280 nan 0.000 0.501 96 F N 0.428 120.297 119.950 -0.136 0.000 2.163 96 F HA -0.104 4.423 4.527 0.000 0.000 0.297 96 F C 2.924 178.760 175.800 0.060 0.000 1.094 96 F CA 1.642 59.664 58.000 0.036 0.000 1.290 96 F CB -1.000 38.156 39.000 0.261 0.000 1.017 96 F HN 0.402 nan 8.300 nan 0.000 0.483 97 T N -2.278 112.377 114.554 0.168 0.000 2.777 97 T HA -0.144 4.206 4.350 0.000 0.000 0.266 97 T C 1.690 176.362 174.700 -0.046 0.000 1.040 97 T CA 1.497 63.655 62.100 0.097 0.000 1.141 97 T CB -0.487 68.436 68.868 0.092 0.000 0.868 97 T HN 0.324 nan 8.240 nan 0.000 0.444 98 E N 0.947 121.071 120.200 -0.126 0.000 2.230 98 E HA 0.130 4.480 4.350 0.000 0.000 0.192 98 E C 2.439 178.854 176.600 -0.308 0.000 0.987 98 E CA 0.500 56.790 56.400 -0.184 0.000 0.841 98 E CB -0.312 29.287 29.700 -0.168 0.000 0.783 98 E HN 0.677 nan 8.360 nan 0.000 0.481 99 G N 0.344 108.862 108.800 -0.469 0.000 2.572 99 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 99 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 99 G C 0.156 174.356 174.900 -1.167 0.000 1.133 99 G CA 0.154 44.753 45.100 -0.835 0.000 0.791 99 G HN 0.006 nan 8.290 nan 0.000 0.538 100 F N 0.248 119.935 119.950 -0.437 0.000 2.536 100 F HA 0.376 4.903 4.527 0.000 0.000 0.322 100 F C 0.316 175.672 175.800 -0.739 0.000 1.144 100 F CA -1.346 56.176 58.000 -0.797 0.000 0.924 100 F CB 1.924 40.318 39.000 -1.010 0.000 1.181 100 F HN -0.161 nan 8.300 nan 0.000 0.438 101 D N 1.898 121.985 120.400 -0.522 0.000 2.144 101 D HA -0.189 4.451 4.640 0.000 0.000 0.199 101 D C 1.837 178.029 176.300 -0.180 0.000 0.984 101 D CA 1.700 55.552 54.000 -0.245 0.000 0.834 101 D CB -0.105 40.650 40.800 -0.076 0.000 0.955 101 D HN 0.777 nan 8.370 nan 0.000 0.465 102 W N 0.811 122.039 121.300 -0.120 0.000 2.937 102 W HA 0.211 4.871 4.660 -0.000 0.000 0.245 102 W C 0.117 176.495 176.519 -0.236 0.000 1.306 102 W CA -0.279 56.897 57.345 -0.281 0.000 1.470 102 W CB -0.525 28.522 29.460 -0.687 0.000 1.132 102 W HN -0.351 nan 8.180 nan 0.000 0.675 103 V N 3.333 123.080 119.914 -0.279 0.000 2.334 103 V HA 0.137 4.257 4.120 0.000 0.000 0.267 103 V C 1.231 177.331 176.094 0.011 0.000 1.040 103 V CA 0.527 62.807 62.300 -0.034 0.000 0.866 103 V CB 0.672 32.540 31.823 0.075 0.000 1.019 103 V HN 0.320 nan 8.190 nan 0.000 0.468 104 T N 0.821 115.395 114.554 0.034 0.000 3.022 104 T HA 0.468 4.818 4.350 0.000 0.000 0.250 104 T C 0.745 175.501 174.700 0.093 0.000 1.060 104 T CA 0.500 62.626 62.100 0.042 0.000 1.013 104 T CB 0.639 69.517 68.868 0.016 0.000 0.982 104 T HN 0.869 nan 8.240 nan 0.000 0.508 105 G N -1.152 107.733 108.800 0.142 0.000 2.570 105 G HA2 0.643 4.603 3.960 0.000 0.000 0.310 105 G HA3 0.643 4.603 3.960 0.000 0.000 0.310 105 G C -0.703 174.295 174.900 0.164 0.000 1.266 105 G CA -0.255 44.952 45.100 0.178 0.000 0.825 105 G HN 0.861 nan 8.290 nan 0.000 0.483 106 G N -1.361 107.425 108.800 -0.024 0.000 2.315 106 G HA2 0.578 4.539 3.960 0.000 0.000 0.294 106 G HA3 0.578 4.539 3.960 0.000 0.000 0.294 106 G C -1.833 172.585 174.900 -0.802 0.000 1.300 106 G CA -0.412 44.307 45.100 -0.634 0.000 0.843 106 G HN 0.753 nan 8.290 nan 0.000 0.527 107 R N -0.157 119.628 120.500 -1.192 0.000 2.514 107 R HA 0.487 4.827 4.340 0.000 0.000 0.296 107 R C -1.660 174.107 176.300 -0.888 0.000 1.012 107 R CA -0.814 54.877 56.100 -0.682 0.000 0.897 107 R CB 1.190 31.253 30.300 -0.394 0.000 1.184 107 R HN 0.533 nan 8.270 nan 0.000 0.440 108 W N 3.690 124.925 121.300 -0.108 0.000 2.538 108 W HA 0.659 5.319 4.660 0.000 0.000 0.322 108 W C -0.640 175.800 176.519 -0.131 0.000 1.028 108 W CA -0.756 56.515 57.345 -0.123 0.000 1.228 108 W CB 2.163 31.555 29.460 -0.115 0.000 1.356 108 W HN 0.631 nan 8.180 nan 0.000 0.452 109 A N 2.102 124.928 122.820 0.011 0.000 2.479 109 A HA 1.025 5.345 4.320 0.000 0.000 0.296 109 A C -1.369 176.183 177.584 -0.054 0.000 1.121 109 A CA -0.621 51.389 52.037 -0.045 0.000 0.743 109 A CB 1.927 20.875 19.000 -0.086 0.000 1.323 109 A HN 0.760 nan 8.150 nan 0.000 0.415 110 A N 0.175 122.937 122.820 -0.096 0.000 2.604 110 A HA 0.701 5.021 4.320 0.000 0.000 0.295 110 A C -1.267 176.190 177.584 -0.211 0.000 1.067 110 A CA -0.438 51.520 52.037 -0.131 0.000 0.683 110 A CB 1.194 20.124 19.000 -0.116 0.000 1.281 110 A HN 0.779 nan 8.150 nan 0.000 0.407 111 Q N 0.606 120.221 119.800 -0.308 0.000 2.312 111 Q HA 0.516 4.856 4.340 0.000 0.000 0.263 111 Q C -0.854 174.655 176.000 -0.819 0.000 0.995 111 Q CA -0.438 55.061 55.803 -0.506 0.000 0.853 111 Q CB 2.336 30.771 28.738 -0.504 0.000 1.300 111 Q HN 0.706 nan 8.270 nan 0.000 0.448 112 Q N 2.938 122.245 119.800 -0.822 0.000 2.322 112 Q HA 0.422 4.763 4.340 0.000 0.000 0.265 112 Q C -1.560 173.801 176.000 -1.065 0.000 0.985 112 Q CA -0.452 54.845 55.803 -0.843 0.000 0.849 112 Q CB 0.911 29.270 28.738 -0.631 0.000 1.274 112 Q HN 0.510 nan 8.270 nan 0.000 0.449 113 F N 3.198 122.902 119.950 -0.409 0.000 2.420 113 F HA 0.453 4.981 4.527 0.000 0.000 0.342 113 F C -0.371 175.174 175.800 -0.425 0.000 1.113 113 F CA -0.837 56.925 58.000 -0.396 0.000 1.059 113 F CB 0.918 39.810 39.000 -0.181 0.000 1.128 113 F HN 0.436 nan 8.300 nan 0.000 0.475 114 F N 1.020 121.020 119.950 0.083 0.000 2.379 114 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 114 F C -0.634 175.115 175.800 -0.086 0.000 1.096 114 F CA -0.752 57.288 58.000 0.065 0.000 1.105 114 F CB 0.959 39.997 39.000 0.063 0.000 1.189 114 F HN 0.370 nan 8.300 nan 0.000 0.515 115 W N 1.439 122.895 121.300 0.261 0.000 2.936 115 W HA 0.432 5.092 4.660 -0.000 0.000 0.338 115 W C -1.133 175.521 176.519 0.226 0.000 1.121 115 W CA -0.594 56.861 57.345 0.183 0.000 1.209 115 W CB 1.472 30.955 29.460 0.039 0.000 1.420 115 W HN 0.273 nan 8.180 nan 0.000 0.516 116 D N 1.552 122.240 120.400 0.480 0.000 2.350 116 D HA 0.368 5.008 4.640 0.000 0.000 0.245 116 D C -0.138 176.422 176.300 0.433 0.000 1.036 116 D CA -0.888 53.333 54.000 0.368 0.000 0.848 116 D CB 1.674 42.604 40.800 0.217 0.000 1.307 116 D HN 0.133 nan 8.370 nan 0.000 0.469 117 R N 0.819 121.518 120.500 0.331 0.000 2.643 117 R HA 0.318 4.658 4.340 0.000 0.000 0.270 117 R C 0.231 176.565 176.300 0.056 0.000 1.061 117 R CA -0.225 55.950 56.100 0.125 0.000 1.107 117 R CB 0.808 31.132 30.300 0.040 0.000 0.999 117 R HN 0.345 nan 8.270 nan 0.000 0.460 118 I N 3.603 124.147 120.570 -0.044 0.000 2.308 118 I HA -0.007 4.163 4.170 0.000 0.000 0.293 118 I C -0.154 175.960 176.117 -0.005 0.000 1.078 118 I CA -0.048 61.244 61.300 -0.013 0.000 1.292 118 I CB 0.302 38.266 38.000 -0.059 0.000 1.423 118 I HN 0.710 nan 8.210 nan 0.000 0.493 119 N N 4.496 123.203 118.700 0.012 0.000 2.725 119 N HA -0.257 4.484 4.740 0.000 0.000 0.251 119 N C 0.315 175.820 175.510 -0.008 0.000 1.031 119 N CA 1.157 54.211 53.050 0.006 0.000 0.720 119 N CB -1.016 37.474 38.487 0.005 0.000 0.930 119 N HN 0.821 nan 8.380 nan 0.000 0.543 120 D N -2.229 118.167 120.400 -0.006 0.000 3.059 120 D HA -0.294 4.346 4.640 0.000 0.000 0.220 120 D C -0.216 176.041 176.300 -0.071 0.000 1.169 120 D CA 1.235 55.221 54.000 -0.023 0.000 0.902 120 D CB -0.880 39.905 40.800 -0.025 0.000 1.116 120 D HN 0.698 nan 8.370 nan 0.000 0.417 121 H N 0.454 119.405 119.070 -0.199 0.000 2.972 121 H HA 0.014 4.570 4.556 0.000 0.000 0.343 121 H C 0.958 176.064 175.328 -0.369 0.000 1.054 121 H CA 1.021 56.888 56.048 -0.301 0.000 1.412 121 H CB 0.903 30.439 29.762 -0.376 0.000 1.385 121 H HN 0.104 nan 8.280 nan 0.000 0.600 122 D N 1.458 121.656 120.400 -0.337 0.000 2.178 122 D HA -0.143 4.497 4.640 0.000 0.000 0.201 122 D C 1.191 177.446 176.300 -0.074 0.000 0.980 122 D CA 1.548 55.450 54.000 -0.162 0.000 0.842 122 D CB 0.056 40.754 40.800 -0.171 0.000 0.948 122 D HN 0.765 nan 8.370 nan 0.000 0.472 123 H N -2.600 116.470 119.070 -0.000 0.000 2.904 123 H HA 0.680 5.236 4.556 0.000 0.000 0.242 123 H C -0.780 174.286 175.328 -0.437 0.000 1.193 123 H CA -0.460 55.464 56.048 -0.207 0.000 0.946 123 H CB -0.044 29.553 29.762 -0.274 0.000 2.135 123 H HN -0.056 nan 8.280 nan 0.000 0.652 124 A N 1.284 123.537 122.820 -0.944 0.000 2.343 124 A HA 0.641 4.961 4.320 0.000 0.000 0.308 124 A C -1.617 175.467 177.584 -0.835 0.000 1.092 124 A CA -0.484 51.109 52.037 -0.740 0.000 0.751 124 A CB 1.245 19.714 19.000 -0.885 0.000 1.203 124 A HN 0.209 nan 8.150 nan 0.000 0.452 125 F N 0.538 120.502 119.950 0.022 0.000 2.650 125 F HA 0.770 5.297 4.527 0.000 0.000 0.320 125 F C 0.574 176.588 175.800 0.357 0.000 1.091 125 F CA -0.616 57.497 58.000 0.188 0.000 0.962 125 F CB 2.213 41.346 39.000 0.222 0.000 1.363 125 F HN 0.591 nan 8.300 nan 0.000 0.482 126 S N 0.520 116.594 115.700 0.624 0.000 2.548 126 S HA 0.626 5.096 4.470 0.000 0.000 0.286 126 S C -0.985 173.753 174.600 0.230 0.000 1.098 126 S CA -1.085 57.360 58.200 0.408 0.000 0.930 126 S CB 2.162 65.477 63.200 0.192 0.000 1.070 126 S HN 0.595 nan 8.310 nan 0.000 0.480 127 R N 1.823 122.164 120.500 -0.265 0.000 2.438 127 R HA 0.227 4.567 4.340 0.000 0.000 0.287 127 R C -0.518 175.623 176.300 -0.266 0.000 1.077 127 R CA -0.215 55.461 56.100 -0.707 0.000 1.034 127 R CB 0.396 30.108 30.300 -0.980 0.000 0.993 127 R HN 0.780 nan 8.270 nan 0.000 0.459 128 N N 3.068 121.665 118.700 -0.172 0.000 2.500 128 N HA 0.053 4.793 4.740 0.000 0.000 0.236 128 N C -0.322 175.185 175.510 -0.006 0.000 1.022 128 N CA -0.021 53.020 53.050 -0.015 0.000 0.935 128 N CB 0.672 39.212 38.487 0.088 0.000 1.147 128 N HN 0.407 nan 8.380 nan 0.000 0.512 129 K N 1.175 121.553 120.400 -0.036 0.000 2.437 129 K HA 0.152 4.473 4.320 0.000 0.000 0.198 129 K C 0.752 177.370 176.600 0.030 0.000 1.024 129 K CA -0.021 56.255 56.287 -0.019 0.000 1.148 129 K CB 0.411 32.870 32.500 -0.068 0.000 0.860 129 K HN 0.335 nan 8.250 nan 0.000 0.515 130 S N 1.554 117.282 115.700 0.047 0.000 2.555 130 S HA -0.076 4.394 4.470 0.000 0.000 0.230 130 S C 0.211 174.855 174.600 0.074 0.000 0.978 130 S CA 0.531 58.756 58.200 0.042 0.000 0.934 130 S CB -0.285 62.929 63.200 0.023 0.000 0.766 130 S HN 0.519 nan 8.310 nan 0.000 0.533 131 E N -1.236 119.052 120.200 0.147 0.000 2.392 131 E HA 0.492 4.842 4.350 0.000 0.000 0.281 131 E C -1.961 174.818 176.600 0.299 0.000 1.088 131 E CA -0.944 55.578 56.400 0.202 0.000 0.850 131 E CB 1.140 30.974 29.700 0.223 0.000 1.267 131 E HN -0.106 nan 8.360 nan 0.000 0.438 132 V N 1.131 121.197 119.914 0.254 0.000 2.638 132 V HA 0.511 4.631 4.120 0.000 0.000 0.306 132 V C -0.279 175.905 176.094 0.150 0.000 1.052 132 V CA -0.809 61.589 62.300 0.164 0.000 0.885 132 V CB 1.696 33.588 31.823 0.115 0.000 0.999 132 V HN 0.705 nan 8.190 nan 0.000 0.424 133 R N 2.625 123.124 120.500 -0.002 0.000 2.404 133 R HA 0.744 5.084 4.340 0.000 0.000 0.291 133 R C -0.229 175.967 176.300 -0.174 0.000 1.025 133 R CA -0.044 56.043 56.100 -0.021 0.000 0.991 133 R CB 1.544 31.658 30.300 -0.310 0.000 1.053 133 R HN 0.914 nan 8.270 nan 0.000 0.479 134 T N -0.001 114.484 114.554 -0.115 0.000 2.906 134 T HA 0.828 5.178 4.350 0.000 0.000 0.295 134 T C -1.042 173.543 174.700 -0.192 0.000 1.075 134 T CA -0.858 61.141 62.100 -0.168 0.000 1.005 134 T CB 1.999 70.790 68.868 -0.129 0.000 1.136 134 T HN 0.691 nan 8.240 nan 0.000 0.498 135 A N 1.144 123.853 122.820 -0.185 0.000 2.517 135 A HA 0.736 5.056 4.320 0.000 0.000 0.297 135 A C -1.343 176.150 177.584 -0.152 0.000 1.050 135 A CA -0.762 51.165 52.037 -0.183 0.000 0.694 135 A CB 1.772 20.666 19.000 -0.177 0.000 1.277 135 A HN 1.061 nan 8.150 nan 0.000 0.400 136 V N 2.378 122.197 119.914 -0.158 0.000 2.623 136 V HA 0.612 4.732 4.120 0.000 0.000 0.304 136 V C -1.042 174.994 176.094 -0.097 0.000 1.054 136 V CA -0.449 61.778 62.300 -0.123 0.000 0.882 136 V CB 1.591 33.320 31.823 -0.157 0.000 1.002 136 V HN 0.995 nan 8.190 nan 0.000 0.424 137 L N 4.039 125.259 121.223 -0.005 0.000 2.341 137 L HA 0.729 5.069 4.340 0.000 0.000 0.278 137 L C -0.438 176.516 176.870 0.140 0.000 1.005 137 L CA 0.309 55.186 54.840 0.061 0.000 0.818 137 L CB 1.747 43.871 42.059 0.110 0.000 1.259 137 L HN 0.708 nan 8.230 nan 0.000 0.418 138 E N 5.607 125.862 120.200 0.092 0.000 2.234 138 E HA 0.516 4.866 4.350 0.000 0.000 0.266 138 E C -1.275 175.425 176.600 0.168 0.000 0.877 138 E CA -0.571 55.889 56.400 0.100 0.000 0.758 138 E CB 2.502 32.206 29.700 0.007 0.000 1.170 138 E HN 0.576 nan 8.360 nan 0.000 0.415 139 I N 1.473 122.190 120.570 0.246 0.000 2.474 139 I HA 0.252 4.422 4.170 0.000 0.000 0.294 139 I C -0.243 175.961 176.117 0.145 0.000 1.005 139 I CA -0.555 60.876 61.300 0.217 0.000 1.113 139 I CB 2.046 40.229 38.000 0.306 0.000 1.289 139 I HN 0.271 nan 8.210 nan 0.000 0.436 140 S N 4.256 120.014 115.700 0.097 0.000 2.652 140 S HA 0.638 5.108 4.470 0.000 0.000 0.252 140 S C 0.182 174.811 174.600 0.050 0.000 1.219 140 S CA 0.288 58.525 58.200 0.061 0.000 1.151 140 S CB 0.486 63.706 63.200 0.034 0.000 1.080 140 S HN 1.146 nan 8.310 nan 0.000 0.481 141 G N 4.062 112.892 108.800 0.050 0.000 2.565 141 G HA2 -0.348 3.612 3.960 0.000 0.000 0.295 141 G HA3 -0.348 3.612 3.960 0.000 0.000 0.295 141 G C 1.100 176.020 174.900 0.033 0.000 1.165 141 G CA 0.853 45.972 45.100 0.033 0.000 0.977 141 G HN 1.752 nan 8.290 nan 0.000 0.546 142 S N 0.469 116.183 115.700 0.025 0.000 2.558 142 S HA 0.326 4.796 4.470 0.000 0.000 0.217 142 S C 0.726 175.347 174.600 0.033 0.000 0.975 142 S CA 1.286 59.499 58.200 0.022 0.000 0.912 142 S CB 0.392 63.600 63.200 0.014 0.000 0.776 142 S HN 0.843 nan 8.310 nan 0.000 0.526 143 E N 1.339 121.565 120.200 0.043 0.000 2.313 143 E HA 0.270 4.620 4.350 0.000 0.000 0.276 143 E C -0.829 175.818 176.600 0.078 0.000 1.031 143 E CA -0.285 56.151 56.400 0.059 0.000 0.857 143 E CB 0.551 30.282 29.700 0.052 0.000 1.040 143 E HN 0.412 nan 8.360 nan 0.000 0.408 144 Q N 1.706 121.557 119.800 0.085 0.000 2.356 144 Q HA 0.675 5.015 4.340 0.000 0.000 0.270 144 Q C -1.526 174.529 176.000 0.092 0.000 1.058 144 Q CA -0.925 54.930 55.803 0.087 0.000 0.802 144 Q CB 2.340 31.115 28.738 0.061 0.000 1.303 144 Q HN 0.538 nan 8.270 nan 0.000 0.444 145 A N 3.021 125.885 122.820 0.072 0.000 2.422 145 A HA 0.791 5.111 4.320 0.000 0.000 0.302 145 A C -1.203 176.352 177.584 -0.049 0.000 1.041 145 A CA -0.526 51.505 52.037 -0.010 0.000 0.708 145 A CB 1.025 19.978 19.000 -0.078 0.000 1.257 145 A HN 0.721 nan 8.150 nan 0.000 0.414 146 I N 2.029 122.579 120.570 -0.032 0.000 2.465 146 I HA 0.501 4.671 4.170 0.000 0.000 0.291 146 I C -0.957 175.098 176.117 -0.104 0.000 1.014 146 I CA -0.979 60.315 61.300 -0.010 0.000 1.093 146 I CB 2.183 40.278 38.000 0.157 0.000 1.267 146 I HN 0.322 nan 8.210 nan 0.000 0.431 147 V N 5.251 125.018 119.914 -0.244 0.000 2.444 147 V HA 0.704 4.824 4.120 0.000 0.000 0.294 147 V C 0.062 175.897 176.094 -0.430 0.000 1.022 147 V CA -0.406 61.643 62.300 -0.418 0.000 0.850 147 V CB 1.672 33.163 31.823 -0.554 0.000 0.992 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.564 125.940 122.820 -0.739 0.000 2.299 148 A HA 1.052 5.372 4.320 0.000 0.000 0.332 148 A C 0.193 176.983 177.584 -1.324 0.000 1.131 148 A CA 0.022 51.587 52.037 -0.788 0.000 0.844 148 A CB 1.848 20.555 19.000 -0.487 0.000 1.251 148 A HN 1.295 nan 8.150 nan 0.000 0.486 149 G N -1.106 107.184 108.800 -0.849 0.000 2.600 149 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 149 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 149 G C -1.949 172.957 174.900 0.010 0.000 1.408 149 G CA -0.243 44.466 45.100 -0.651 0.000 0.782 149 G HN 1.241 nan 8.290 nan 0.000 0.482 150 I N -0.131 120.557 120.570 0.196 0.000 2.769 150 I HA 0.777 4.947 4.170 0.000 0.000 0.298 150 I C -0.692 175.523 176.117 0.165 0.000 1.128 150 I CA -0.983 60.498 61.300 0.302 0.000 1.031 150 I CB 2.118 40.327 38.000 0.347 0.000 1.235 150 I HN 0.899 nan 8.210 nan 0.000 0.423 151 E N 4.368 124.651 120.200 0.139 0.000 2.445 151 E HA 0.597 4.947 4.350 0.000 0.000 0.279 151 E C 0.129 176.772 176.600 0.071 0.000 1.018 151 E CA -0.706 55.741 56.400 0.077 0.000 0.816 151 E CB 1.192 30.923 29.700 0.052 0.000 1.356 151 E HN 1.180 nan 8.360 nan 0.000 0.462 152 G N 0.374 109.191 108.800 0.028 0.000 2.155 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 152 G C -0.225 174.677 174.900 0.004 0.000 0.983 152 G CA 0.545 45.654 45.100 0.015 0.000 0.676 152 G HN 0.435 nan 8.290 nan 0.000 0.528 153 L N 2.632 123.851 121.223 -0.008 0.000 2.302 153 L HA 0.628 4.968 4.340 0.000 0.000 0.285 153 L C 0.516 177.324 176.870 -0.103 0.000 1.090 153 L CA -0.362 54.456 54.840 -0.036 0.000 0.866 153 L CB 0.415 42.459 42.059 -0.025 0.000 1.244 153 L HN 0.081 nan 8.230 nan 0.000 0.435 154 T N 4.953 119.447 114.554 -0.100 0.000 2.832 154 T HA 0.561 4.911 4.350 0.000 0.000 0.296 154 T C -0.100 174.495 174.700 -0.175 0.000 0.968 154 T CA -0.171 61.846 62.100 -0.138 0.000 1.107 154 T CB 0.923 69.734 68.868 -0.096 0.000 0.916 154 T HN 0.522 nan 8.240 nan 0.000 0.517 155 V N 2.140 121.886 119.914 -0.280 0.000 3.040 155 V HA 0.907 5.027 4.120 0.000 0.000 0.312 155 V C -0.959 175.016 176.094 -0.199 0.000 1.115 155 V CA -1.194 60.914 62.300 -0.320 0.000 0.998 155 V CB 2.070 33.450 31.823 -0.739 0.000 1.042 155 V HN 0.852 nan 8.190 nan 0.000 0.433 156 L N 1.390 122.632 121.223 0.032 0.000 2.513 156 L HA 0.675 5.015 4.340 0.000 0.000 0.261 156 L C -1.134 175.820 176.870 0.140 0.000 0.945 156 L CA -0.533 54.354 54.840 0.079 0.000 0.848 156 L CB 2.263 44.250 42.059 -0.120 0.000 1.334 156 L HN 0.862 nan 8.230 nan 0.000 0.407 157 K N 1.832 122.261 120.400 0.050 0.000 2.323 157 K HA 0.342 4.662 4.320 0.000 0.000 0.259 157 K C 0.519 177.038 176.600 -0.136 0.000 0.947 157 K CA -0.229 56.010 56.287 -0.080 0.000 0.819 157 K CB 1.954 34.313 32.500 -0.235 0.000 1.109 157 K HN 0.711 nan 8.250 nan 0.000 0.429 158 S N 0.375 116.006 115.700 -0.114 0.000 2.527 158 S HA -0.014 4.456 4.470 0.000 0.000 0.222 158 S C 0.888 175.444 174.600 -0.073 0.000 0.985 158 S CA 0.286 58.408 58.200 -0.131 0.000 0.921 158 S CB 0.204 63.359 63.200 -0.076 0.000 0.772 158 S HN 0.626 nan 8.310 nan 0.000 0.529 159 T N -1.041 113.478 114.554 -0.058 0.000 2.653 159 T HA 0.517 4.867 4.350 0.000 0.000 0.306 159 T C -0.002 174.672 174.700 -0.044 0.000 1.426 159 T CA 0.312 62.402 62.100 -0.017 0.000 1.008 159 T CB 0.830 69.716 68.868 0.029 0.000 1.692 159 T HN 1.066 nan 8.240 nan 0.000 0.483 160 G N 0.969 109.772 108.800 0.005 0.000 2.182 160 G HA2 -0.031 3.929 3.960 0.000 0.000 0.248 160 G HA3 -0.031 3.929 3.960 0.000 0.000 0.248 160 G C -0.011 174.733 174.900 -0.260 0.000 1.042 160 G CA 0.838 45.931 45.100 -0.013 0.000 0.775 160 G HN 1.222 nan 8.290 nan 0.000 0.501 161 S N -0.833 114.743 115.700 -0.207 0.000 2.572 161 S HA 0.695 5.165 4.470 0.000 0.000 0.274 161 S C -0.546 173.999 174.600 -0.092 0.000 1.150 161 S CA -0.237 57.831 58.200 -0.221 0.000 0.944 161 S CB 1.638 64.746 63.200 -0.153 0.000 1.071 161 S HN 0.433 nan 8.310 nan 0.000 0.479 162 E N 1.917 122.072 120.200 -0.075 0.000 2.410 162 E HA 0.642 4.992 4.350 0.000 0.000 0.269 162 E C -1.850 174.843 176.600 0.156 0.000 0.937 162 E CA -0.853 55.596 56.400 0.082 0.000 0.793 162 E CB 2.072 31.847 29.700 0.126 0.000 1.314 162 E HN 0.427 nan 8.360 nan 0.000 0.447 163 F N 2.311 122.262 119.950 0.002 0.000 3.240 163 F HA 0.268 4.795 4.527 0.000 0.000 0.370 163 F C -1.707 174.225 175.800 0.221 0.000 1.271 163 F CA -0.218 57.795 58.000 0.022 0.000 1.224 163 F CB 0.548 39.589 39.000 0.068 0.000 1.624 163 F HN 0.634 nan 8.300 nan 0.000 0.658 164 H N 1.570 120.558 119.070 -0.137 0.000 2.960 164 H HA 0.731 5.287 4.556 0.000 0.000 0.323 164 H C 0.509 175.645 175.328 -0.321 0.000 1.326 164 H CA -1.273 54.623 56.048 -0.253 0.000 1.124 164 H CB 1.440 31.123 29.762 -0.132 0.000 1.853 164 H HN 0.788 nan 8.280 nan 0.000 0.536 165 G N -0.564 108.081 108.800 -0.259 0.000 2.159 165 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 165 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 165 G C 0.013 174.769 174.900 -0.240 0.000 0.977 165 G CA 0.256 45.241 45.100 -0.191 0.000 0.652 165 G HN 0.857 nan 8.290 nan 0.000 0.531 166 F N 1.000 120.809 119.950 -0.235 0.000 2.410 166 F HA 0.723 5.251 4.527 0.000 0.000 0.334 166 F C -0.764 174.989 175.800 -0.077 0.000 1.134 166 F CA -2.820 55.075 58.000 -0.174 0.000 1.227 166 F CB -0.377 38.464 39.000 -0.266 0.000 1.194 166 F HN 0.040 nan 8.300 nan 0.000 0.571 167 P HA 0.205 nan 4.420 nan 0.000 0.269 167 P C -1.269 176.130 177.300 0.166 0.000 1.215 167 P CA -0.386 62.773 63.100 0.098 0.000 0.780 167 P CB 0.779 32.541 31.700 0.102 0.000 0.898 168 R N 1.683 122.228 120.500 0.075 0.000 2.451 168 R HA 0.361 4.701 4.340 0.000 0.000 0.307 168 R C -0.189 176.147 176.300 0.059 0.000 0.965 168 R CA -0.684 55.472 56.100 0.094 0.000 0.865 168 R CB 1.375 31.691 30.300 0.027 0.000 1.174 168 R HN 0.554 nan 8.270 nan 0.000 0.455 169 D N 1.246 121.691 120.400 0.075 0.000 2.650 169 D HA 0.097 4.737 4.640 0.000 0.000 0.255 169 D C 0.710 176.985 176.300 -0.042 0.000 1.135 169 D CA -0.956 53.058 54.000 0.023 0.000 1.099 169 D CB 0.633 41.473 40.800 0.066 0.000 1.273 169 D HN 0.354 nan 8.370 nan 0.000 0.628 170 K N -1.032 119.258 120.400 -0.184 0.000 2.280 170 K HA -0.170 4.150 4.320 0.000 0.000 0.202 170 K C 0.716 177.109 176.600 -0.345 0.000 1.047 170 K CA 1.185 57.281 56.287 -0.318 0.000 0.942 170 K CB -0.540 31.665 32.500 -0.492 0.000 0.739 170 K HN 0.333 nan 8.250 nan 0.000 0.457 171 Y N 1.903 122.226 120.300 0.038 0.000 2.461 171 Y HA 0.166 4.716 4.550 0.000 0.000 0.277 171 Y C 0.157 176.088 175.900 0.052 0.000 1.182 171 Y CA -0.169 57.954 58.100 0.038 0.000 1.276 171 Y CB 0.225 38.704 38.460 0.031 0.000 1.087 171 Y HN -0.098 nan 8.280 nan 0.000 0.519 172 T N 0.247 114.892 114.554 0.152 0.000 2.744 172 T HA 0.251 4.601 4.350 0.000 0.000 0.291 172 T C 1.126 175.908 174.700 0.137 0.000 0.957 172 T CA 0.087 62.285 62.100 0.164 0.000 1.002 172 T CB 1.129 70.116 68.868 0.197 0.000 0.919 172 T HN 0.404 nan 8.240 nan 0.000 0.468 173 T N 0.443 115.081 114.554 0.141 0.000 2.969 173 T HA 0.213 4.563 4.350 0.000 0.000 0.258 173 T C 0.556 175.344 174.700 0.148 0.000 0.962 173 T CA -0.474 61.696 62.100 0.117 0.000 0.903 173 T CB -0.115 68.804 68.868 0.086 0.000 1.177 173 T HN 0.316 nan 8.240 nan 0.000 0.511 174 L N 3.637 124.970 121.223 0.184 0.000 2.559 174 L HA 0.274 4.614 4.340 0.000 0.000 0.274 174 L C -0.136 176.935 176.870 0.335 0.000 1.205 174 L CA 0.333 55.306 54.840 0.222 0.000 0.907 174 L CB 0.207 42.348 42.059 0.137 0.000 1.153 174 L HN 0.185 nan 8.230 nan 0.000 0.490 175 Q N 4.454 124.413 119.800 0.266 0.000 2.261 175 Q HA 0.233 4.573 4.340 0.000 0.000 0.252 175 Q C -0.329 175.852 176.000 0.301 0.000 0.915 175 Q CA -0.207 55.734 55.803 0.231 0.000 0.915 175 Q CB 0.981 29.811 28.738 0.152 0.000 1.204 175 Q HN 0.643 nan 8.270 nan 0.000 0.421 176 E N 0.734 121.058 120.200 0.207 0.000 2.418 176 E HA 0.187 4.537 4.350 0.000 0.000 0.261 176 E C -0.223 176.498 176.600 0.202 0.000 1.070 176 E CA 0.341 56.853 56.400 0.188 0.000 0.931 176 E CB 0.725 30.402 29.700 -0.039 0.000 0.954 176 E HN 0.392 nan 8.360 nan 0.000 0.439 177 T N -0.523 114.189 114.554 0.263 0.000 2.889 177 T HA 0.242 4.592 4.350 0.000 0.000 0.315 177 T C 0.018 174.886 174.700 0.280 0.000 1.291 177 T CA -0.459 61.780 62.100 0.231 0.000 1.028 177 T CB 1.425 70.432 68.868 0.231 0.000 1.235 177 T HN 0.533 nan 8.240 nan 0.000 0.491 178 T N -0.488 114.192 114.554 0.211 0.000 3.085 178 T HA 0.375 4.725 4.350 0.000 0.000 0.264 178 T C -0.197 174.607 174.700 0.174 0.000 1.019 178 T CA -0.228 62.006 62.100 0.223 0.000 0.910 178 T CB 0.095 69.054 68.868 0.151 0.000 1.059 178 T HN 0.476 nan 8.240 nan 0.000 0.542 179 D N 1.390 121.883 120.400 0.155 0.000 2.452 179 D HA 0.294 4.934 4.640 0.000 0.000 0.226 179 D C -0.678 175.706 176.300 0.139 0.000 1.366 179 D CA -0.406 53.671 54.000 0.130 0.000 0.986 179 D CB 1.650 42.524 40.800 0.124 0.000 1.420 179 D HN 0.632 nan 8.370 nan 0.000 0.583 180 R N 2.152 122.712 120.500 0.101 0.000 2.781 180 R HA 0.636 4.976 4.340 0.000 0.000 0.269 180 R C -0.755 175.539 176.300 -0.009 0.000 1.025 180 R CA -0.917 55.243 56.100 0.100 0.000 0.914 180 R CB 0.998 31.363 30.300 0.109 0.000 1.236 180 R HN 0.130 nan 8.270 nan 0.000 0.465 181 I N 1.492 122.006 120.570 -0.092 0.000 2.519 181 I HA 0.191 4.361 4.170 0.000 0.000 0.287 181 I C -0.645 175.359 176.117 -0.188 0.000 1.047 181 I CA -0.920 60.227 61.300 -0.255 0.000 1.381 181 I CB 1.493 39.150 38.000 -0.571 0.000 1.417 181 I HN 0.413 nan 8.210 nan 0.000 0.540 182 L N 7.371 128.493 121.223 -0.169 0.000 2.345 182 L HA 0.685 5.025 4.340 0.000 0.000 0.274 182 L C -0.537 176.331 176.870 -0.004 0.000 0.999 182 L CA -0.093 54.695 54.840 -0.085 0.000 0.849 182 L CB 1.015 43.022 42.059 -0.086 0.000 1.220 182 L HN 0.617 nan 8.230 nan 0.000 0.422 183 A N 3.148 125.923 122.820 -0.074 0.000 2.371 183 A HA 0.888 5.208 4.320 0.000 0.000 0.311 183 A C -0.460 177.071 177.584 -0.088 0.000 1.068 183 A CA -0.298 51.686 52.037 -0.089 0.000 0.744 183 A CB 1.733 20.604 19.000 -0.216 0.000 1.239 183 A HN 0.638 nan 8.150 nan 0.000 0.435 184 T N 0.114 114.578 114.554 -0.151 0.000 2.762 184 T HA 0.518 4.869 4.350 0.000 0.000 0.301 184 T C -2.095 172.475 174.700 -0.217 0.000 1.299 184 T CA -0.546 61.449 62.100 -0.175 0.000 1.005 184 T CB 1.514 70.294 68.868 -0.147 0.000 1.377 184 T HN 0.537 nan 8.240 nan 0.000 0.504 185 D N 1.979 122.271 120.400 -0.180 0.000 2.414 185 D HA 0.408 5.048 4.640 0.000 0.000 0.232 185 D C -0.275 175.942 176.300 -0.137 0.000 1.070 185 D CA -0.140 53.767 54.000 -0.156 0.000 0.839 185 D CB 1.783 42.505 40.800 -0.131 0.000 1.079 185 D HN 0.321 nan 8.370 nan 0.000 0.521 186 V N 2.111 121.934 119.914 -0.151 0.000 2.446 186 V HA 0.137 4.257 4.120 0.000 0.000 0.276 186 V C 0.692 176.768 176.094 -0.030 0.000 1.030 186 V CA 0.304 62.540 62.300 -0.106 0.000 1.033 186 V CB 0.854 32.601 31.823 -0.126 0.000 0.993 186 V HN 0.448 nan 8.190 nan 0.000 0.477 187 S N 4.479 120.175 115.700 -0.006 0.000 2.707 187 S HA 0.818 5.288 4.470 0.000 0.000 0.312 187 S C -0.395 174.242 174.600 0.062 0.000 1.116 187 S CA 0.000 58.218 58.200 0.030 0.000 1.078 187 S CB 0.972 64.180 63.200 0.013 0.000 0.997 187 S HN 1.106 nan 8.310 nan 0.000 0.477 188 A N 4.821 127.716 122.820 0.124 0.000 2.475 188 A HA 0.912 5.232 4.320 0.000 0.000 0.301 188 A C -0.839 176.878 177.584 0.220 0.000 1.059 188 A CA -0.875 51.280 52.037 0.197 0.000 0.710 188 A CB 1.507 20.668 19.000 0.269 0.000 1.288 188 A HN 0.776 nan 8.150 nan 0.000 0.408 189 R N 0.260 120.899 120.500 0.230 0.000 2.564 189 R HA 0.536 4.876 4.340 0.000 0.000 0.284 189 R C -1.871 174.617 176.300 0.313 0.000 1.031 189 R CA -0.309 55.845 56.100 0.090 0.000 0.904 189 R CB 1.874 32.282 30.300 0.181 0.000 1.199 189 R HN 0.841 nan 8.270 nan 0.000 0.443 190 W N 1.358 122.702 121.300 0.074 0.000 2.819 190 W HA 0.598 5.258 4.660 -0.000 0.000 0.337 190 W C -0.788 175.629 176.519 -0.170 0.000 1.077 190 W CA -1.269 56.072 57.345 -0.006 0.000 1.226 190 W CB 0.902 30.282 29.460 -0.134 0.000 1.419 190 W HN 0.256 nan 8.180 nan 0.000 0.502 191 R N 2.842 123.391 120.500 0.082 0.000 2.265 191 R HA 0.354 4.694 4.340 0.000 0.000 0.319 191 R C -1.138 175.128 176.300 -0.058 0.000 1.006 191 R CA -0.660 55.368 56.100 -0.119 0.000 0.880 191 R CB 0.588 30.850 30.300 -0.064 0.000 1.077 191 R HN 0.657 nan 8.270 nan 0.000 0.454 192 Y N 2.322 122.682 120.300 0.101 0.000 2.304 192 Y HA 0.066 4.616 4.550 0.000 0.000 0.327 192 Y C 1.360 177.306 175.900 0.076 0.000 1.209 192 Y CA -0.336 57.848 58.100 0.139 0.000 1.299 192 Y CB 1.090 39.660 38.460 0.184 0.000 1.249 192 Y HN 0.648 nan 8.280 nan 0.000 0.519 193 N N -0.669 118.191 118.700 0.267 0.000 2.230 193 N HA 0.070 4.810 4.740 0.000 0.000 0.202 193 N C -0.100 175.490 175.510 0.134 0.000 1.119 193 N CA 0.129 53.277 53.050 0.164 0.000 0.851 193 N CB 0.799 39.370 38.487 0.139 0.000 0.990 193 N HN 0.540 nan 8.380 nan 0.000 0.497 194 T N -0.780 113.861 114.554 0.145 0.000 2.802 194 T HA 0.197 4.548 4.350 0.000 0.000 0.311 194 T C 0.361 175.100 174.700 0.065 0.000 1.405 194 T CA -0.549 61.599 62.100 0.080 0.000 1.016 194 T CB 1.579 70.468 68.868 0.034 0.000 1.352 194 T HN -0.050 nan 8.240 nan 0.000 0.498 195 V N -0.245 119.698 119.914 0.048 0.000 3.590 195 V HA 0.492 4.612 4.120 0.000 0.000 0.265 195 V C 0.740 176.804 176.094 -0.050 0.000 1.239 195 V CA 0.491 62.844 62.300 0.088 0.000 1.117 195 V CB -0.396 31.496 31.823 0.115 0.000 0.818 195 V HN 0.825 nan 8.190 nan 0.000 0.451 196 E N 1.784 121.925 120.200 -0.097 0.000 1.972 196 E HA 0.390 4.740 4.350 0.000 0.000 0.292 196 E C -0.855 175.571 176.600 -0.290 0.000 1.193 196 E CA -0.120 56.191 56.400 -0.149 0.000 1.228 196 E CB 0.679 30.332 29.700 -0.079 0.000 1.167 196 E HN 0.503 nan 8.360 nan 0.000 0.479 197 V N 1.195 120.749 119.914 -0.600 0.000 2.823 197 V HA 0.098 4.218 4.120 0.000 0.000 0.312 197 V C 0.017 175.571 176.094 -0.901 0.000 1.072 197 V CA -1.025 60.779 62.300 -0.825 0.000 0.937 197 V CB 2.282 33.325 31.823 -1.300 0.000 1.013 197 V HN 0.346 nan 8.190 nan 0.000 0.430 198 D N 2.533 122.642 120.400 -0.485 0.000 2.558 198 D HA 0.192 4.832 4.640 0.000 0.000 0.221 198 D C 0.877 177.067 176.300 -0.182 0.000 1.143 198 D CA -0.185 53.667 54.000 -0.247 0.000 1.010 198 D CB 0.170 40.915 40.800 -0.091 0.000 1.068 198 D HN 0.354 nan 8.370 nan 0.000 0.511 199 F N 1.135 121.074 119.950 -0.017 0.000 2.087 199 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 199 F C 2.079 177.980 175.800 0.168 0.000 1.100 199 F CA 1.184 59.213 58.000 0.048 0.000 1.226 199 F CB -0.324 38.697 39.000 0.034 0.000 0.983 199 F HN 0.275 nan 8.300 nan 0.000 0.479 200 D N -0.163 120.425 120.400 0.313 0.000 2.144 200 D HA -0.090 4.550 4.640 0.000 0.000 0.200 200 D C 2.352 178.806 176.300 0.258 0.000 0.978 200 D CA 1.392 55.559 54.000 0.277 0.000 0.833 200 D CB -0.682 40.238 40.800 0.200 0.000 0.961 200 D HN 0.248 nan 8.370 nan 0.000 0.470 201 A N 0.562 123.484 122.820 0.171 0.000 1.898 201 A HA -0.118 4.202 4.320 0.000 0.000 0.216 201 A C 2.491 180.157 177.584 0.137 0.000 1.181 201 A CA 1.165 53.281 52.037 0.131 0.000 0.620 201 A CB -0.682 18.366 19.000 0.080 0.000 0.819 201 A HN 0.143 nan 8.150 nan 0.000 0.442 202 V N -1.376 118.615 119.914 0.130 0.000 2.358 202 V HA -0.262 3.858 4.120 0.000 0.000 0.246 202 V C 2.349 178.487 176.094 0.072 0.000 1.047 202 V CA 1.966 64.281 62.300 0.025 0.000 1.035 202 V CB -1.091 30.753 31.823 0.035 0.000 0.658 202 V HN 0.718 nan 8.190 nan 0.000 0.452 203 Y N 1.642 122.074 120.300 0.219 0.000 2.165 203 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 203 Y C 2.389 178.367 175.900 0.130 0.000 1.155 203 Y CA 1.785 60.070 58.100 0.308 0.000 1.164 203 Y CB -0.483 38.218 38.460 0.401 0.000 0.978 203 Y HN 0.148 nan 8.280 nan 0.000 0.513 204 A N -0.886 122.047 122.820 0.188 0.000 1.902 204 A HA -0.204 4.116 4.320 0.000 0.000 0.217 204 A C 2.488 180.035 177.584 -0.061 0.000 1.181 204 A CA 1.939 54.004 52.037 0.046 0.000 0.623 204 A CB -1.423 17.647 19.000 0.117 0.000 0.818 204 A HN 0.535 nan 8.150 nan 0.000 0.443 205 S N -0.625 115.064 115.700 -0.018 0.000 2.356 205 S HA -0.131 4.339 4.470 0.000 0.000 0.223 205 S C 1.936 176.484 174.600 -0.086 0.000 1.032 205 S CA 1.677 59.884 58.200 0.012 0.000 1.005 205 S CB -0.550 62.775 63.200 0.210 0.000 0.867 205 S HN 0.298 nan 8.310 nan 0.000 0.449 206 V N 2.680 122.426 119.914 -0.279 0.000 2.287 206 V HA -0.176 3.944 4.120 0.000 0.000 0.248 206 V C 2.716 178.576 176.094 -0.391 0.000 1.053 206 V CA 2.324 64.336 62.300 -0.480 0.000 1.027 206 V CB -0.886 30.285 31.823 -1.087 0.000 0.646 206 V HN 0.526 nan 8.190 nan 0.000 0.447 207 R N 0.356 120.609 120.500 -0.412 0.000 2.096 207 R HA -0.177 4.163 4.340 0.000 0.000 0.240 207 R C 2.334 178.526 176.300 -0.179 0.000 1.139 207 R CA 2.096 58.008 56.100 -0.315 0.000 0.952 207 R CB -0.843 29.225 30.300 -0.387 0.000 0.854 207 R HN 0.530 nan 8.270 nan 0.000 0.436 208 G N 0.868 109.583 108.800 -0.143 0.000 2.422 208 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 208 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 208 G C 1.502 176.362 174.900 -0.067 0.000 1.146 208 G CA 0.671 45.722 45.100 -0.081 0.000 0.769 208 G HN 0.256 nan 8.290 nan 0.000 0.547 209 L N -0.137 121.036 121.223 -0.083 0.000 2.056 209 L HA 0.016 4.356 4.340 0.000 0.000 0.207 209 L C 2.892 179.725 176.870 -0.061 0.000 1.078 209 L CA 0.525 55.323 54.840 -0.069 0.000 0.749 209 L CB -0.366 41.647 42.059 -0.077 0.000 0.901 209 L HN 0.181 nan 8.230 nan 0.000 0.433 210 L N -0.976 120.194 121.223 -0.088 0.000 2.046 210 L HA -0.236 4.104 4.340 0.000 0.000 0.208 210 L C 2.478 179.354 176.870 0.009 0.000 1.077 210 L CA 0.865 55.674 54.840 -0.052 0.000 0.747 210 L CB -0.452 41.557 42.059 -0.084 0.000 0.896 210 L HN 0.219 nan 8.230 nan 0.000 0.432 211 L N -0.046 121.172 121.223 -0.009 0.000 2.056 211 L HA -0.187 4.153 4.340 0.000 0.000 0.207 211 L C 2.540 179.463 176.870 0.088 0.000 1.078 211 L CA 1.628 56.493 54.840 0.042 0.000 0.749 211 L CB -0.893 41.165 42.059 -0.002 0.000 0.901 211 L HN 0.200 nan 8.230 nan 0.000 0.433 212 K N -0.237 120.182 120.400 0.033 0.000 2.026 212 K HA -0.185 4.136 4.320 0.000 0.000 0.208 212 K C 2.073 178.691 176.600 0.030 0.000 1.048 212 K CA 1.517 57.818 56.287 0.023 0.000 0.929 212 K CB -0.121 32.376 32.500 -0.004 0.000 0.713 212 K HN 0.254 nan 8.250 nan 0.000 0.439 213 A N 0.571 123.410 122.820 0.031 0.000 1.930 213 A HA -0.140 4.180 4.320 0.000 0.000 0.217 213 A C 1.971 179.584 177.584 0.048 0.000 1.175 213 A CA 1.223 53.275 52.037 0.025 0.000 0.627 213 A CB -0.739 18.269 19.000 0.013 0.000 0.815 213 A HN 0.548 nan 8.150 nan 0.000 0.443 214 F N 1.016 120.942 119.950 -0.039 0.000 2.113 214 F HA -0.028 4.499 4.527 0.000 0.000 0.297 214 F C 2.457 178.235 175.800 -0.037 0.000 1.103 214 F CA 1.314 59.289 58.000 -0.040 0.000 1.248 214 F CB -0.478 38.493 39.000 -0.048 0.000 0.999 214 F HN 0.231 nan 8.300 nan 0.000 0.475 215 A N 0.112 122.912 122.820 -0.034 0.000 1.898 215 A HA -0.141 4.179 4.320 0.000 0.000 0.216 215 A C 2.044 179.548 177.584 -0.133 0.000 1.181 215 A CA 1.722 53.688 52.037 -0.118 0.000 0.620 215 A CB -0.776 18.246 19.000 0.038 0.000 0.819 215 A HN 0.580 nan 8.150 nan 0.000 0.442 216 E N -0.434 119.725 120.200 -0.069 0.000 2.442 216 E HA 0.023 4.373 4.350 0.000 0.000 0.195 216 E C -0.227 176.349 176.600 -0.040 0.000 1.030 216 E CA 0.208 56.581 56.400 -0.044 0.000 0.869 216 E CB -0.001 29.688 29.700 -0.018 0.000 0.857 216 E HN 0.372 nan 8.360 nan 0.000 0.505 217 T N 1.162 115.674 114.554 -0.070 0.000 2.761 217 T HA 0.042 4.392 4.350 0.000 0.000 0.296 217 T C -0.397 174.272 174.700 -0.051 0.000 0.934 217 T CA -0.222 61.855 62.100 -0.040 0.000 1.091 217 T CB 0.390 69.231 68.868 -0.044 0.000 0.896 217 T HN 0.116 nan 8.240 nan 0.000 0.515 218 H N 2.778 121.811 119.070 -0.062 0.000 3.086 218 H HA 0.289 4.845 4.556 0.000 0.000 0.265 218 H C 0.415 175.716 175.328 -0.046 0.000 1.092 218 H CA 0.057 56.072 56.048 -0.055 0.000 1.487 218 H CB 0.092 29.840 29.762 -0.022 0.000 1.514 218 H HN 0.478 nan 8.280 nan 0.000 0.497 219 S N 4.988 120.459 115.700 -0.383 0.000 2.481 219 S HA 0.112 4.582 4.470 0.000 0.000 0.276 219 S C 1.115 175.565 174.600 -0.251 0.000 1.247 219 S CA -0.636 57.408 58.200 -0.260 0.000 1.053 219 S CB 0.057 63.119 63.200 -0.231 0.000 0.925 219 S HN 0.801 nan 8.310 nan 0.000 0.491 220 L N 3.882 125.043 121.223 -0.104 0.000 2.616 220 L HA 0.475 4.815 4.340 0.000 0.000 0.229 220 L C 0.657 177.542 176.870 0.026 0.000 1.110 220 L CA 0.002 54.808 54.840 -0.056 0.000 0.884 220 L CB 0.041 42.092 42.059 -0.013 0.000 1.115 220 L HN 0.738 nan 8.230 nan 0.000 0.481 221 A N -0.813 122.018 122.820 0.017 0.000 2.590 221 A HA 0.276 4.596 4.320 0.000 0.000 0.296 221 A C 0.001 177.572 177.584 -0.023 0.000 1.050 221 A CA -0.601 51.462 52.037 0.044 0.000 0.697 221 A CB 0.635 19.699 19.000 0.106 0.000 1.277 221 A HN -0.040 nan 8.150 nan 0.000 0.411 222 L N 0.316 121.495 121.223 -0.073 0.000 2.131 222 L HA -0.214 4.126 4.340 0.000 0.000 0.210 222 L C 2.421 179.293 176.870 0.003 0.000 1.092 222 L CA 2.000 56.814 54.840 -0.044 0.000 0.759 222 L CB -0.128 41.883 42.059 -0.079 0.000 0.903 222 L HN 1.037 nan 8.230 nan 0.000 0.435 223 Q N -0.692 119.111 119.800 0.005 0.000 2.084 223 Q HA -0.291 4.049 4.340 0.000 0.000 0.202 223 Q C 2.069 178.110 176.000 0.068 0.000 0.978 223 Q CA 1.826 57.649 55.803 0.034 0.000 0.844 223 Q CB -0.227 28.526 28.738 0.026 0.000 0.898 223 Q HN 0.498 nan 8.270 nan 0.000 0.426 224 Q N -0.383 119.449 119.800 0.054 0.000 2.079 224 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 224 Q C 1.665 177.729 176.000 0.108 0.000 0.974 224 Q CA 1.672 57.522 55.803 0.078 0.000 0.840 224 Q CB 0.042 28.805 28.738 0.041 0.000 0.898 224 Q HN 0.384 nan 8.270 nan 0.000 0.430 225 T N 1.329 115.917 114.554 0.057 0.000 2.720 225 T HA -0.207 4.143 4.350 0.000 0.000 0.268 225 T C 1.706 176.461 174.700 0.092 0.000 1.037 225 T CA 1.642 63.773 62.100 0.052 0.000 1.144 225 T CB -0.230 68.656 68.868 0.028 0.000 0.864 225 T HN 0.370 nan 8.240 nan 0.000 0.444 226 M N -0.170 119.489 119.600 0.098 0.000 2.117 226 M HA -0.145 4.335 4.480 0.000 0.000 0.262 226 M C 2.134 178.489 176.300 0.092 0.000 1.065 226 M CA 1.667 57.019 55.300 0.087 0.000 1.114 226 M CB -0.279 32.364 32.600 0.072 0.000 1.361 226 M HN 0.317 nan 8.290 nan 0.000 0.408 227 Y N 1.324 121.631 120.300 0.010 0.000 2.165 227 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 227 Y C 2.154 178.059 175.900 0.008 0.000 1.155 227 Y CA 2.007 60.111 58.100 0.007 0.000 1.164 227 Y CB -0.185 38.279 38.460 0.007 0.000 0.978 227 Y HN 0.298 nan 8.280 nan 0.000 0.513 228 E N -0.107 120.123 120.200 0.049 0.000 2.106 228 E HA -0.200 4.150 4.350 0.000 0.000 0.192 228 E C 2.237 178.790 176.600 -0.078 0.000 0.984 228 E CA 1.520 57.900 56.400 -0.032 0.000 0.806 228 E CB -0.426 29.300 29.700 0.044 0.000 0.750 228 E HN 0.613 nan 8.360 nan 0.000 0.458 229 M N -0.147 119.432 119.600 -0.035 0.000 2.086 229 M HA -0.085 4.395 4.480 0.000 0.000 0.261 229 M C 2.341 178.588 176.300 -0.088 0.000 1.067 229 M CA 1.867 57.146 55.300 -0.035 0.000 1.116 229 M CB -0.500 32.107 32.600 0.012 0.000 1.348 229 M HN 0.135 nan 8.290 nan 0.000 0.407 230 G N -0.412 108.318 108.800 -0.116 0.000 2.408 230 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 230 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 230 G C 1.590 176.375 174.900 -0.192 0.000 1.150 230 G CA 0.594 45.612 45.100 -0.137 0.000 0.776 230 G HN 0.363 nan 8.290 nan 0.000 0.542 231 R N 0.466 120.780 120.500 -0.311 0.000 2.081 231 R HA -0.003 4.337 4.340 0.000 0.000 0.235 231 R C 2.860 179.064 176.300 -0.161 0.000 1.131 231 R CA 1.425 57.346 56.100 -0.299 0.000 0.960 231 R CB -0.345 29.707 30.300 -0.413 0.000 0.856 231 R HN 0.286 nan 8.270 nan 0.000 0.436 232 A N 0.166 122.906 122.820 -0.133 0.000 1.908 232 A HA -0.122 4.198 4.320 0.000 0.000 0.218 232 A C 2.242 179.774 177.584 -0.087 0.000 1.181 232 A CA 1.669 53.649 52.037 -0.095 0.000 0.627 232 A CB -0.542 18.411 19.000 -0.078 0.000 0.818 232 A HN 0.227 nan 8.150 nan 0.000 0.445 233 V N 0.631 120.492 119.914 -0.089 0.000 2.261 233 V HA -0.241 3.880 4.120 0.000 0.000 0.246 233 V C 2.457 178.547 176.094 -0.006 0.000 1.047 233 V CA 1.827 64.092 62.300 -0.059 0.000 1.015 233 V CB -0.669 31.063 31.823 -0.151 0.000 0.642 233 V HN 0.519 nan 8.190 nan 0.000 0.446 234 I N 0.197 120.745 120.570 -0.037 0.000 2.226 234 I HA -0.217 3.953 4.170 0.000 0.000 0.245 234 I C 2.502 178.609 176.117 -0.016 0.000 1.100 234 I CA 1.636 62.931 61.300 -0.007 0.000 1.374 234 I CB -1.371 36.617 38.000 -0.021 0.000 1.057 234 I HN 0.472 nan 8.210 nan 0.000 0.413 235 E N 0.187 120.357 120.200 -0.050 0.000 2.204 235 E HA -0.151 4.199 4.350 0.000 0.000 0.195 235 E C 1.992 178.539 176.600 -0.089 0.000 0.990 235 E CA 1.589 57.955 56.400 -0.057 0.000 0.821 235 E CB -0.029 29.633 29.700 -0.062 0.000 0.750 235 E HN 0.482 nan 8.360 nan 0.000 0.477 236 T N -0.705 113.766 114.554 -0.138 0.000 2.976 236 T HA -0.011 4.339 4.350 0.000 0.000 0.257 236 T C 0.050 174.481 174.700 -0.449 0.000 1.051 236 T CA 0.681 62.599 62.100 -0.304 0.000 1.141 236 T CB 0.012 68.632 68.868 -0.412 0.000 0.881 236 T HN 0.146 nan 8.240 nan 0.000 0.461 237 H N 0.575 119.623 119.070 -0.037 0.000 2.685 237 H HA 0.306 4.862 4.556 -0.000 0.000 0.307 237 H C -2.031 173.312 175.328 0.026 0.000 1.017 237 H CA -2.043 54.003 56.048 -0.005 0.000 1.237 237 H CB 1.602 31.364 29.762 0.000 0.000 1.409 237 H HN -0.037 nan 8.280 nan 0.000 0.488 238 P HA -0.182 nan 4.420 nan 0.000 0.222 238 P C 1.172 178.547 177.300 0.125 0.000 1.147 238 P CA 0.943 64.096 63.100 0.088 0.000 0.790 238 P CB 0.448 32.179 31.700 0.051 0.000 0.780 239 E N -0.443 119.859 120.200 0.170 0.000 2.502 239 E HA -0.011 4.339 4.350 0.000 0.000 0.194 239 E C 0.406 177.198 176.600 0.319 0.000 1.062 239 E CA 0.324 56.848 56.400 0.206 0.000 0.867 239 E CB -0.313 29.484 29.700 0.160 0.000 0.888 239 E HN 0.310 nan 8.360 nan 0.000 0.510 240 I N 1.826 122.553 120.570 0.263 0.000 2.354 240 I HA 0.121 4.291 4.170 0.000 0.000 0.292 240 I C 0.210 176.421 176.117 0.157 0.000 0.989 240 I CA -0.535 60.897 61.300 0.219 0.000 1.188 240 I CB 1.572 39.661 38.000 0.148 0.000 1.342 240 I HN -0.258 nan 8.210 nan 0.000 0.457 241 D N 4.061 124.553 120.400 0.153 0.000 2.355 241 D HA 0.049 4.689 4.640 0.000 0.000 0.206 241 D C 0.045 176.427 176.300 0.136 0.000 1.010 241 D CA 0.779 54.860 54.000 0.135 0.000 0.875 241 D CB 0.595 41.478 40.800 0.139 0.000 0.966 241 D HN 0.729 nan 8.370 nan 0.000 0.512 242 E N -0.743 119.555 120.200 0.164 0.000 2.396 242 E HA 0.390 4.740 4.350 0.000 0.000 0.280 242 E C -1.364 175.357 176.600 0.203 0.000 1.065 242 E CA -0.852 55.643 56.400 0.159 0.000 0.831 242 E CB 1.456 31.264 29.700 0.179 0.000 1.272 242 E HN -0.050 nan 8.360 nan 0.000 0.443 243 I N 0.623 121.270 120.570 0.127 0.000 2.607 243 I HA 0.469 4.639 4.170 0.000 0.000 0.290 243 I C -1.704 174.427 176.117 0.023 0.000 1.129 243 I CA -0.672 60.723 61.300 0.158 0.000 1.042 243 I CB 1.630 39.713 38.000 0.138 0.000 1.242 243 I HN 0.523 nan 8.210 nan 0.000 0.421 244 K N 7.818 128.205 120.400 -0.023 0.000 2.207 244 K HA 0.710 5.030 4.320 0.000 0.000 0.255 244 K C -1.249 175.334 176.600 -0.029 0.000 0.941 244 K CA -0.776 55.422 56.287 -0.147 0.000 0.825 244 K CB 2.433 34.676 32.500 -0.430 0.000 1.119 244 K HN 0.565 nan 8.250 nan 0.000 0.430 245 M N 0.695 120.275 119.600 -0.033 0.000 2.572 245 M HA 0.256 4.737 4.480 0.000 0.000 0.299 245 M C -0.910 175.382 176.300 -0.012 0.000 1.205 245 M CA -0.693 54.608 55.300 0.003 0.000 0.876 245 M CB 2.561 35.170 32.600 0.016 0.000 1.728 245 M HN 0.446 nan 8.290 nan 0.000 0.458 246 S N 3.222 118.921 115.700 -0.002 0.000 2.746 246 S HA 0.661 5.131 4.470 0.000 0.000 0.273 246 S C -1.557 173.041 174.600 -0.004 0.000 1.172 246 S CA -0.645 57.554 58.200 -0.002 0.000 1.116 246 S CB 0.382 63.585 63.200 0.005 0.000 1.057 246 S HN 0.637 nan 8.310 nan 0.000 0.483 247 L N 6.805 128.025 121.223 -0.006 0.000 2.319 247 L HA 0.587 4.927 4.340 0.000 0.000 0.281 247 L C -2.264 174.598 176.870 -0.014 0.000 1.005 247 L CA -2.115 52.711 54.840 -0.023 0.000 0.828 247 L CB 2.092 44.139 42.059 -0.021 0.000 1.227 247 L HN 0.426 nan 8.230 nan 0.000 0.415 248 P HA 0.102 nan 4.420 nan 0.000 0.281 248 P C -1.082 176.174 177.300 -0.073 0.000 1.249 248 P CA -0.572 62.538 63.100 0.016 0.000 0.810 248 P CB 1.332 32.983 31.700 -0.080 0.000 1.008 249 N N 2.521 121.157 118.700 -0.107 0.000 2.589 249 N HA 0.078 4.818 4.740 0.000 0.000 0.232 249 N C -0.455 174.786 175.510 -0.448 0.000 1.015 249 N CA -0.159 52.746 53.050 -0.242 0.000 0.931 249 N CB 0.079 38.415 38.487 -0.251 0.000 1.150 249 N HN 0.186 nan 8.380 nan 0.000 0.512 250 K N 3.247 123.475 120.400 -0.286 0.000 2.228 250 K HA 0.071 4.391 4.320 0.000 0.000 0.284 250 K C -0.345 176.135 176.600 -0.199 0.000 1.088 250 K CA -0.327 55.807 56.287 -0.255 0.000 0.941 250 K CB 0.036 32.459 32.500 -0.129 0.000 1.158 250 K HN 0.533 nan 8.250 nan 0.000 0.438 251 H N 1.576 120.549 119.070 -0.162 0.000 2.964 251 H HA -0.017 4.539 4.556 0.000 0.000 0.328 251 H C -0.409 174.616 175.328 -0.505 0.000 1.030 251 H CA 0.274 56.072 56.048 -0.417 0.000 1.445 251 H CB 0.251 29.558 29.762 -0.758 0.000 1.449 251 H HN 0.381 nan 8.280 nan 0.000 0.581 252 H N 3.136 121.979 119.070 -0.378 0.000 2.792 252 H HA 0.184 4.740 4.556 0.000 0.000 0.298 252 H C -0.881 174.442 175.328 -0.009 0.000 1.042 252 H CA -0.626 55.310 56.048 -0.186 0.000 1.300 252 H CB -0.087 29.523 29.762 -0.254 0.000 1.431 252 H HN 0.452 nan 8.280 nan 0.000 0.496 253 F N 2.463 122.596 119.950 0.304 0.000 2.438 253 F HA 0.101 4.628 4.527 0.000 0.000 0.356 253 F C 0.471 176.479 175.800 0.347 0.000 1.099 253 F CA -0.825 57.366 58.000 0.319 0.000 1.185 253 F CB 0.515 39.667 39.000 0.253 0.000 1.115 253 F HN 0.345 nan 8.300 nan 0.000 0.526 254 L N 5.404 126.859 121.223 0.387 0.000 2.456 254 L HA 0.220 4.560 4.340 0.000 0.000 0.277 254 L C -0.294 176.611 176.870 0.059 0.000 1.124 254 L CA 0.117 54.940 54.840 -0.028 0.000 0.880 254 L CB -0.055 41.978 42.059 -0.042 0.000 1.192 254 L HN 0.349 nan 8.230 nan 0.000 0.463 255 V N 4.281 124.205 119.914 0.017 0.000 2.740 255 V HA 0.031 4.151 4.120 0.000 0.000 0.303 255 V C 0.293 176.397 176.094 0.016 0.000 1.054 255 V CA -0.396 61.947 62.300 0.071 0.000 1.106 255 V CB 0.961 32.846 31.823 0.103 0.000 0.957 255 V HN 0.746 nan 8.190 nan 0.000 0.486 256 D N 4.005 124.406 120.400 0.003 0.000 2.365 256 D HA 0.226 4.866 4.640 0.000 0.000 0.237 256 D C 0.525 176.733 176.300 -0.152 0.000 1.190 256 D CA 0.017 53.976 54.000 -0.069 0.000 0.867 256 D CB 0.709 41.456 40.800 -0.089 0.000 1.050 256 D HN 0.459 nan 8.370 nan 0.000 0.491 257 L N 3.112 124.262 121.223 -0.121 0.000 2.628 257 L HA 0.101 4.441 4.340 0.000 0.000 0.229 257 L C 2.016 178.706 176.870 -0.300 0.000 1.137 257 L CA -0.098 54.660 54.840 -0.137 0.000 0.909 257 L CB -0.020 42.105 42.059 0.110 0.000 1.137 257 L HN 0.391 nan 8.230 nan 0.000 0.470 258 Q N 0.723 120.354 119.800 -0.281 0.000 2.135 258 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 258 Q C -0.525 175.296 176.000 -0.299 0.000 0.981 258 Q CA 1.396 57.069 55.803 -0.216 0.000 0.856 258 Q CB -1.027 27.620 28.738 -0.152 0.000 0.902 258 Q HN 0.436 nan 8.270 nan 0.000 0.425 259 P HA -0.140 nan 4.420 nan 0.000 0.225 259 P C 0.047 177.175 177.300 -0.286 0.000 1.148 259 P CA 1.146 63.960 63.100 -0.476 0.000 0.779 259 P CB -0.057 31.260 31.700 -0.638 0.000 0.780 260 F N -2.595 117.351 119.950 -0.007 0.000 2.639 260 F HA 0.420 4.947 4.527 0.000 0.000 0.302 260 F C 1.480 177.278 175.800 -0.004 0.000 1.097 260 F CA -0.243 57.754 58.000 -0.006 0.000 1.294 260 F CB -0.173 38.823 39.000 -0.006 0.000 1.027 260 F HN -0.116 nan 8.300 nan 0.000 0.550 261 G N 1.341 110.180 108.800 0.065 0.000 2.176 261 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 261 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 261 G C -0.281 174.647 174.900 0.046 0.000 1.024 261 G CA -0.161 44.965 45.100 0.044 0.000 0.755 261 G HN 0.453 nan 8.290 nan 0.000 0.507 262 Q N -0.202 119.624 119.800 0.043 0.000 2.433 262 Q HA 0.554 4.894 4.340 0.000 0.000 0.279 262 Q C -0.770 175.236 176.000 0.010 0.000 1.105 262 Q CA -0.808 55.021 55.803 0.044 0.000 0.815 262 Q CB 1.866 30.659 28.738 0.092 0.000 1.403 262 Q HN 0.410 nan 8.270 nan 0.000 0.435 263 D N -0.069 120.337 120.400 0.011 0.000 2.384 263 D HA 0.266 4.906 4.640 0.000 0.000 0.250 263 D C -0.660 175.639 176.300 -0.002 0.000 1.029 263 D CA -0.678 53.321 54.000 -0.002 0.000 0.990 263 D CB 0.869 41.669 40.800 0.001 0.000 1.175 263 D HN 0.322 nan 8.370 nan 0.000 0.532 264 N N 0.300 118.990 118.700 -0.017 0.000 2.727 264 N HA 0.245 4.985 4.740 0.000 0.000 0.252 264 N C -2.645 172.842 175.510 -0.040 0.000 1.283 264 N CA -1.586 51.441 53.050 -0.038 0.000 0.782 264 N CB 1.269 39.713 38.487 -0.071 0.000 1.199 264 N HN 0.191 nan 8.380 nan 0.000 0.520 265 P HA 0.194 nan 4.420 nan 0.000 0.235 265 P C -0.800 176.516 177.300 0.028 0.000 1.765 265 P CA -0.016 63.092 63.100 0.013 0.000 1.034 265 P CB -0.491 31.224 31.700 0.025 0.000 1.984 266 N N 1.042 119.740 118.700 -0.003 0.000 2.740 266 N HA -0.159 4.581 4.740 0.000 0.000 0.248 266 N C 0.495 176.079 175.510 0.123 0.000 1.062 266 N CA 0.910 54.000 53.050 0.066 0.000 0.704 266 N CB -1.303 37.304 38.487 0.200 0.000 0.968 266 N HN 0.547 nan 8.380 nan 0.000 0.547 267 E N -0.747 119.412 120.200 -0.068 0.000 2.306 267 E HA 0.137 4.487 4.350 0.000 0.000 0.201 267 E C 0.071 176.688 176.600 0.029 0.000 0.874 267 E CA 0.323 56.765 56.400 0.070 0.000 0.972 267 E CB 0.752 30.484 29.700 0.052 0.000 0.957 267 E HN 0.054 nan 8.360 nan 0.000 0.492 268 V N 2.505 122.279 119.914 -0.233 0.000 2.347 268 V HA 0.325 4.445 4.120 0.000 0.000 0.280 268 V C -0.900 175.012 176.094 -0.305 0.000 1.021 268 V CA -0.333 61.903 62.300 -0.108 0.000 0.847 268 V CB 0.402 32.213 31.823 -0.020 0.000 0.990 268 V HN 0.041 nan 8.190 nan 0.000 0.444 269 F N 3.367 123.422 119.950 0.174 0.000 2.577 269 F HA 0.517 5.044 4.527 0.000 0.000 0.318 269 F C -0.400 175.553 175.800 0.256 0.000 1.065 269 F CA -1.068 57.065 58.000 0.221 0.000 0.929 269 F CB 1.717 40.855 39.000 0.230 0.000 1.237 269 F HN 0.495 nan 8.300 nan 0.000 0.468 270 Y N 1.575 122.082 120.300 0.346 0.000 2.331 270 Y HA 0.720 5.270 4.550 0.000 0.000 0.338 270 Y C -0.705 175.285 175.900 0.151 0.000 0.976 270 Y CA -1.126 57.111 58.100 0.228 0.000 1.137 270 Y CB 1.012 39.614 38.460 0.237 0.000 1.172 270 Y HN 0.726 nan 8.280 nan 0.000 0.478 271 A N 6.018 128.697 122.820 -0.235 0.000 2.506 271 A HA 0.669 4.989 4.320 0.000 0.000 0.320 271 A C -0.046 177.141 177.584 -0.661 0.000 1.424 271 A CA -0.214 51.436 52.037 -0.645 0.000 1.044 271 A CB -0.693 17.981 19.000 -0.544 0.000 1.140 271 A HN 0.964 nan 8.150 nan 0.000 0.538 272 A N 2.404 124.755 122.820 -0.781 0.000 2.388 272 A HA 0.434 4.754 4.320 0.000 0.000 0.257 272 A C 0.591 178.085 177.584 -0.150 0.000 1.095 272 A CA -0.323 51.421 52.037 -0.488 0.000 0.791 272 A CB 0.204 19.144 19.000 -0.101 0.000 1.029 272 A HN 0.754 nan 8.150 nan 0.000 0.489 273 D N 0.898 121.288 120.400 -0.016 0.000 2.106 273 D HA 0.038 4.678 4.640 0.000 0.000 0.203 273 D C 0.550 176.915 176.300 0.108 0.000 0.977 273 D CA 1.347 55.356 54.000 0.015 0.000 0.844 273 D CB 0.108 40.938 40.800 0.049 0.000 1.002 273 D HN 0.624 nan 8.370 nan 0.000 0.461 274 R N 0.257 120.862 120.500 0.176 0.000 2.740 274 R HA 0.448 4.788 4.340 0.000 0.000 0.273 274 R C -2.188 174.236 176.300 0.207 0.000 0.998 274 R CA -1.272 54.981 56.100 0.256 0.000 0.900 274 R CB 2.195 32.623 30.300 0.214 0.000 1.223 274 R HN 0.057 nan 8.270 nan 0.000 0.466 275 P HA 0.275 nan 4.420 nan 0.000 0.282 275 P C -1.485 175.976 177.300 0.269 0.000 1.287 275 P CA -0.267 62.914 63.100 0.134 0.000 0.792 275 P CB 0.507 32.227 31.700 0.032 0.000 1.163 276 Y N -4.121 116.222 120.300 0.071 0.000 2.544 276 Y HA 0.630 5.180 4.550 0.000 0.000 0.342 276 Y C 0.001 175.876 175.900 -0.042 0.000 1.062 276 Y CA -1.502 56.560 58.100 -0.063 0.000 1.023 276 Y CB 0.427 38.786 38.460 -0.167 0.000 1.308 276 Y HN 0.552 nan 8.280 nan 0.000 0.457 277 G N 1.534 110.324 108.800 -0.018 0.000 2.544 277 G HA2 0.423 4.383 3.960 0.000 0.000 0.242 277 G HA3 0.423 4.383 3.960 0.000 0.000 0.242 277 G C -1.660 173.247 174.900 0.012 0.000 1.247 277 G CA -0.432 44.658 45.100 -0.017 0.000 0.840 277 G HN 0.787 nan 8.290 nan 0.000 0.578 278 L N 1.858 123.069 121.223 -0.020 0.000 2.457 278 L HA 0.560 4.900 4.340 0.000 0.000 0.266 278 L C -1.256 175.610 176.870 -0.007 0.000 0.979 278 L CA -0.694 54.160 54.840 0.024 0.000 0.857 278 L CB 1.566 43.634 42.059 0.015 0.000 1.213 278 L HN 0.315 nan 8.230 nan 0.000 0.418 279 I N 4.209 124.775 120.570 -0.007 0.000 2.354 279 I HA 0.506 4.676 4.170 0.000 0.000 0.292 279 I C -0.268 175.846 176.117 -0.006 0.000 0.989 279 I CA -0.128 61.164 61.300 -0.013 0.000 1.188 279 I CB 1.715 39.701 38.000 -0.022 0.000 1.342 279 I HN 0.564 nan 8.210 nan 0.000 0.457 280 E N 5.176 125.371 120.200 -0.009 0.000 2.314 280 E HA 0.913 5.263 4.350 0.000 0.000 0.272 280 E C -1.240 175.348 176.600 -0.019 0.000 0.884 280 E CA -1.183 55.207 56.400 -0.016 0.000 0.753 280 E CB 2.695 32.380 29.700 -0.025 0.000 1.213 280 E HN 0.607 nan 8.360 nan 0.000 0.432 281 A N 1.309 124.113 122.820 -0.028 0.000 2.586 281 A HA 0.712 5.032 4.320 0.000 0.000 0.290 281 A C -1.203 176.348 177.584 -0.056 0.000 1.086 281 A CA -0.733 51.289 52.037 -0.024 0.000 0.665 281 A CB 2.052 21.067 19.000 0.025 0.000 1.279 281 A HN 0.399 nan 8.150 nan 0.000 0.423 282 T N 0.988 115.509 114.554 -0.055 0.000 2.824 282 T HA 0.606 4.956 4.350 0.000 0.000 0.282 282 T C -0.952 173.741 174.700 -0.012 0.000 0.993 282 T CA -0.032 62.016 62.100 -0.086 0.000 0.967 282 T CB 0.715 69.494 68.868 -0.148 0.000 0.960 282 T HN 0.407 nan 8.240 nan 0.000 0.441 283 I N 3.329 123.892 120.570 -0.011 0.000 2.362 283 I HA 0.371 4.541 4.170 0.000 0.000 0.289 283 I C 0.164 176.287 176.117 0.010 0.000 0.994 283 I CA -0.313 60.988 61.300 0.002 0.000 1.158 283 I CB 1.642 39.597 38.000 -0.075 0.000 1.315 283 I HN 0.513 nan 8.210 nan 0.000 0.451 284 Q N 4.260 124.080 119.800 0.034 0.000 2.387 284 Q HA 0.560 4.900 4.340 0.000 0.000 0.273 284 Q C -0.437 175.593 176.000 0.050 0.000 1.089 284 Q CA -1.176 54.658 55.803 0.051 0.000 0.824 284 Q CB 2.655 31.432 28.738 0.064 0.000 1.367 284 Q HN 0.434 nan 8.270 nan 0.000 0.443 285 R N 1.615 122.151 120.500 0.060 0.000 2.442 285 R HA 0.011 4.351 4.340 0.000 0.000 0.291 285 R C -0.240 176.095 176.300 0.058 0.000 1.069 285 R CA -0.002 56.131 56.100 0.055 0.000 1.022 285 R CB 0.592 30.931 30.300 0.065 0.000 0.976 285 R HN 0.629 nan 8.270 nan 0.000 0.443 286 E N 2.771 123.002 120.200 0.051 0.000 2.465 286 E HA -0.036 4.315 4.350 0.000 0.000 0.260 286 E C 0.546 177.178 176.600 0.052 0.000 0.980 286 E CA 1.221 57.652 56.400 0.051 0.000 0.927 286 E CB 0.257 29.984 29.700 0.046 0.000 0.934 286 E HN 0.873 nan 8.360 nan 0.000 0.459 287 G N 3.167 111.999 108.800 0.053 0.000 2.205 287 G HA2 -0.350 3.610 3.960 0.000 0.000 0.261 287 G HA3 -0.350 3.610 3.960 0.000 0.000 0.261 287 G C 0.310 175.248 174.900 0.063 0.000 0.980 287 G CA 0.469 45.600 45.100 0.053 0.000 0.632 287 G HN 0.893 nan 8.290 nan 0.000 0.533 288 S N -0.394 115.350 115.700 0.074 0.000 2.617 288 S HA 0.525 4.995 4.470 0.000 0.000 0.259 288 S C 0.566 175.228 174.600 0.103 0.000 1.301 288 S CA 0.192 58.448 58.200 0.093 0.000 0.984 288 S CB 1.067 64.331 63.200 0.106 0.000 0.954 288 S HN 0.727 nan 8.310 nan 0.000 0.572 289 R N 0.128 120.706 120.500 0.130 0.000 2.502 289 R HA 0.236 4.576 4.340 0.000 0.000 0.292 289 R C 1.343 177.732 176.300 0.149 0.000 0.998 289 R CA 0.496 56.681 56.100 0.142 0.000 1.056 289 R CB -0.092 30.324 30.300 0.193 0.000 0.939 289 R HN 0.819 nan 8.270 nan 0.000 0.411 290 A N 3.602 126.491 122.820 0.114 0.000 1.855 290 A HA -0.069 4.251 4.320 0.000 0.000 0.215 290 A C 1.007 178.667 177.584 0.125 0.000 1.191 290 A CA 2.030 54.126 52.037 0.099 0.000 0.613 290 A CB -0.422 18.620 19.000 0.069 0.000 0.829 290 A HN 0.874 nan 8.150 nan 0.000 0.442 291 D N -1.494 118.994 120.400 0.146 0.000 2.468 291 D HA 0.463 5.103 4.640 0.000 0.000 0.272 291 D C -0.440 176.008 176.300 0.246 0.000 1.221 291 D CA -0.419 53.696 54.000 0.192 0.000 0.860 291 D CB -0.483 40.387 40.800 0.117 0.000 1.190 291 D HN 0.584 nan 8.370 nan 0.000 0.509 292 H N 1.079 120.317 119.070 0.280 0.000 2.928 292 H HA 0.244 4.800 4.556 0.000 0.000 0.338 292 H C -1.454 173.955 175.328 0.134 0.000 1.047 292 H CA -0.514 55.636 56.048 0.171 0.000 1.435 292 H CB 1.682 31.506 29.762 0.104 0.000 1.428 292 H HN 0.173 nan 8.280 nan 0.000 0.590 293 P HA -0.191 nan 4.420 nan 0.000 0.217 293 P C 1.601 178.965 177.300 0.107 0.000 1.148 293 P CA 1.098 64.218 63.100 0.033 0.000 0.828 293 P CB 0.082 31.732 31.700 -0.082 0.000 0.783 294 I N -2.019 118.670 120.570 0.199 0.000 2.502 294 I HA -0.215 3.955 4.170 0.000 0.000 0.258 294 I C 1.384 177.401 176.117 -0.167 0.000 1.172 294 I CA 1.376 62.626 61.300 -0.083 0.000 1.430 294 I CB -0.190 37.608 38.000 -0.337 0.000 1.086 294 I HN 0.008 nan 8.210 nan 0.000 0.440 295 W N -0.170 121.182 121.300 0.086 0.000 2.584 295 W HA -0.072 4.588 4.660 0.000 0.000 0.264 295 W C 2.668 179.200 176.519 0.021 0.000 1.264 295 W CA 0.372 57.739 57.345 0.036 0.000 1.306 295 W CB -0.274 29.212 29.460 0.044 0.000 1.110 295 W HN -0.009 nan 8.180 nan 0.000 0.606 296 S N 0.052 115.882 115.700 0.216 0.000 2.368 296 S HA -0.087 4.383 4.470 0.000 0.000 0.224 296 S C 1.160 175.806 174.600 0.076 0.000 1.029 296 S CA 1.274 59.550 58.200 0.126 0.000 0.988 296 S CB -1.243 62.007 63.200 0.084 0.000 0.838 296 S HN 0.549 nan 8.310 nan 0.000 0.462 297 N N 0.000 118.726 118.700 0.043 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.051 53.050 0.002 0.000 0.885 297 N CB 0.000 38.497 38.487 0.016 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667