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 1m9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQL 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 0.711 120.643 119.914 0.030 0.000 2.323 2 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 2 V C 0.731 176.850 176.094 0.042 0.000 1.041 2 V CA 1.556 63.877 62.300 0.035 0.000 1.025 2 V CB -0.377 31.470 31.823 0.041 0.000 0.656 2 V HN 0.734 nan 8.190 nan 0.000 0.451 3 N N 1.377 120.106 118.700 0.048 0.000 2.408 3 N HA 0.284 5.024 4.740 -0.000 0.000 0.257 3 N C -2.439 173.081 175.510 0.017 0.000 1.064 3 N CA -1.466 51.609 53.050 0.041 0.000 0.952 3 N CB 0.782 39.306 38.487 0.061 0.000 1.093 3 N HN 0.313 nan 8.380 nan 0.000 0.490 4 P HA 0.206 nan 4.420 nan 0.000 0.274 4 P C -0.554 176.752 177.300 0.010 0.000 1.256 4 P CA -0.245 62.869 63.100 0.022 0.000 0.795 4 P CB 0.811 32.532 31.700 0.036 0.000 1.038 5 T N 0.220 114.795 114.554 0.035 0.000 2.824 5 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 5 T C -0.455 174.308 174.700 0.104 0.000 0.993 5 T CA -0.387 61.742 62.100 0.047 0.000 0.967 5 T CB 1.071 69.962 68.868 0.038 0.000 0.960 5 T HN 0.088 nan 8.240 nan 0.000 0.441 6 V N 4.318 124.317 119.914 0.142 0.000 2.769 6 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 6 V C -0.891 175.321 176.094 0.196 0.000 1.061 6 V CA -0.946 61.447 62.300 0.156 0.000 0.931 6 V CB 1.614 33.557 31.823 0.200 0.000 1.010 6 V HN 0.857 nan 8.190 nan 0.000 0.433 7 F N 2.429 122.458 119.950 0.131 0.000 2.561 7 F HA 0.882 5.409 4.527 0.000 0.000 0.321 7 F C -1.573 174.443 175.800 0.361 0.000 1.065 7 F CA -1.348 56.714 58.000 0.103 0.000 0.934 7 F CB 1.431 40.465 39.000 0.058 0.000 1.215 7 F HN 0.209 nan 8.300 nan 0.000 0.471 8 F N 1.383 121.512 119.950 0.298 0.000 2.520 8 F HA 0.383 4.910 4.527 0.000 0.000 0.322 8 F C -0.580 175.416 175.800 0.326 0.000 1.103 8 F CA -1.537 56.621 58.000 0.264 0.000 0.926 8 F CB 1.790 40.999 39.000 0.349 0.000 1.154 8 F HN 0.478 nan 8.300 nan 0.000 0.453 9 D N 4.012 124.702 120.400 0.484 0.000 2.373 9 D HA 0.290 4.930 4.640 -0.000 0.000 0.227 9 D C 0.014 176.450 176.300 0.226 0.000 1.091 9 D CA -0.109 54.076 54.000 0.308 0.000 0.840 9 D CB 1.548 42.500 40.800 0.254 0.000 1.060 9 D HN 0.077 nan 8.370 nan 0.000 0.502 10 I N 1.918 122.602 120.570 0.190 0.000 2.395 10 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 10 I C 0.642 176.807 176.117 0.080 0.000 1.023 10 I CA -0.761 60.625 61.300 0.144 0.000 1.350 10 I CB 0.721 38.791 38.000 0.117 0.000 1.409 10 I HN 0.239 nan 8.210 nan 0.000 0.507 11 A N 6.465 129.319 122.820 0.056 0.000 2.380 11 A HA 0.802 5.122 4.320 -0.000 0.000 0.315 11 A C -0.950 176.606 177.584 -0.046 0.000 1.101 11 A CA -0.524 51.521 52.037 0.012 0.000 0.771 11 A CB 1.770 20.782 19.000 0.019 0.000 1.287 11 A HN 0.386 nan 8.150 nan 0.000 0.436 12 V N 2.342 122.200 119.914 -0.094 0.000 2.376 12 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 12 V C -0.649 175.361 176.094 -0.141 0.000 1.015 12 V CA -0.326 61.843 62.300 -0.218 0.000 0.834 12 V CB 0.914 32.532 31.823 -0.342 0.000 1.001 12 V HN 0.992 nan 8.190 nan 0.000 0.428 13 D N 4.663 124.990 120.400 -0.123 0.000 2.686 13 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 13 D C 1.375 177.652 176.300 -0.038 0.000 1.160 13 D CA 1.845 55.805 54.000 -0.066 0.000 0.645 13 D CB -0.961 39.806 40.800 -0.055 0.000 1.039 13 D HN 1.348 nan 8.370 nan 0.000 0.423 14 G N -0.476 108.306 108.800 -0.031 0.000 2.225 14 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 14 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 14 G C 0.105 175.002 174.900 -0.006 0.000 0.988 14 G CA 0.456 45.549 45.100 -0.012 0.000 0.625 14 G HN 0.500 nan 8.290 nan 0.000 0.527 15 E N 1.952 122.144 120.200 -0.013 0.000 2.229 15 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 15 E C -2.419 174.185 176.600 0.006 0.000 1.030 15 E CA -1.898 54.502 56.400 -0.000 0.000 0.836 15 E CB 1.102 30.804 29.700 0.003 0.000 1.068 15 E HN 0.179 nan 8.360 nan 0.000 0.401 16 P HA -0.062 nan 4.420 nan 0.000 0.268 16 P C -0.473 176.846 177.300 0.032 0.000 1.204 16 P CA -0.020 63.096 63.100 0.027 0.000 0.768 16 P CB 0.708 32.425 31.700 0.029 0.000 0.842 17 L N 3.005 124.252 121.223 0.039 0.000 2.488 17 L HA 0.635 4.975 4.340 -0.000 0.000 0.186 17 L C 0.794 177.693 176.870 0.047 0.000 1.124 17 L CA 1.575 56.444 54.840 0.049 0.000 0.838 17 L CB -0.409 41.684 42.059 0.056 0.000 1.107 17 L HN 0.605 nan 8.230 nan 0.000 0.494 18 G N -0.803 108.028 108.800 0.052 0.000 2.322 18 G HA2 0.293 4.253 3.960 -0.000 0.000 0.295 18 G HA3 0.293 4.253 3.960 -0.000 0.000 0.295 18 G C -1.711 173.224 174.900 0.059 0.000 1.369 18 G CA -0.755 44.368 45.100 0.039 0.000 0.821 18 G HN 0.212 nan 8.290 nan 0.000 0.536 19 R N -0.416 120.107 120.500 0.037 0.000 2.407 19 R HA 0.721 5.061 4.340 -0.000 0.000 0.303 19 R C -1.005 175.294 176.300 -0.001 0.000 0.981 19 R CA -0.455 55.680 56.100 0.058 0.000 0.905 19 R CB 1.631 31.943 30.300 0.021 0.000 1.099 19 R HN 0.367 nan 8.270 nan 0.000 0.459 20 V N 3.325 123.236 119.914 -0.004 0.000 2.680 20 V HA 0.423 4.543 4.120 -0.000 0.000 0.309 20 V C -0.469 175.374 176.094 -0.419 0.000 1.052 20 V CA -0.644 61.506 62.300 -0.250 0.000 0.908 20 V CB 1.916 33.557 31.823 -0.304 0.000 1.001 20 V HN 1.012 nan 8.190 nan 0.000 0.431 21 S N 3.321 118.706 115.700 -0.525 0.000 2.568 21 S HA 0.896 5.366 4.470 -0.000 0.000 0.302 21 S C -1.221 172.955 174.600 -0.706 0.000 1.082 21 S CA -0.589 57.350 58.200 -0.435 0.000 1.009 21 S CB 1.772 64.887 63.200 -0.141 0.000 1.069 21 S HN 0.342 nan 8.310 nan 0.000 0.500 22 F N 0.160 120.011 119.950 -0.166 0.000 2.561 22 F HA 0.469 4.996 4.527 0.000 0.000 0.313 22 F C 0.083 175.726 175.800 -0.262 0.000 1.126 22 F CA -0.767 57.072 58.000 -0.267 0.000 0.918 22 F CB 1.928 40.695 39.000 -0.388 0.000 1.199 22 F HN 0.785 nan 8.300 nan 0.000 0.444 23 E N 4.059 124.163 120.200 -0.159 0.000 2.259 23 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 23 E C -1.364 174.887 176.600 -0.582 0.000 1.037 23 E CA -0.357 55.866 56.400 -0.295 0.000 0.854 23 E CB 0.758 30.290 29.700 -0.280 0.000 1.051 23 E HN 0.615 nan 8.360 nan 0.000 0.409 24 L N 5.214 126.188 121.223 -0.414 0.000 2.282 24 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 24 L C -0.554 176.120 176.870 -0.326 0.000 1.033 24 L CA -0.950 53.636 54.840 -0.424 0.000 0.807 24 L CB 0.742 42.745 42.059 -0.094 0.000 1.209 24 L HN 0.626 nan 8.230 nan 0.000 0.423 25 F N 2.181 122.135 119.950 0.006 0.000 2.661 25 F HA 0.186 4.713 4.527 -0.000 0.000 0.356 25 F C 1.428 177.251 175.800 0.038 0.000 1.244 25 F CA -0.380 57.628 58.000 0.013 0.000 1.290 25 F CB -0.229 38.765 39.000 -0.011 0.000 1.677 25 F HN 0.598 nan 8.300 nan 0.000 0.649 26 A N 0.930 123.849 122.820 0.165 0.000 2.015 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 26 A C 2.010 179.656 177.584 0.103 0.000 1.163 26 A CA 1.517 53.623 52.037 0.114 0.000 0.646 26 A CB -0.526 18.519 19.000 0.075 0.000 0.806 26 A HN 0.585 nan 8.150 nan 0.000 0.448 27 D N -0.933 119.541 120.400 0.123 0.000 2.371 27 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 27 D C 1.276 177.614 176.300 0.063 0.000 0.986 27 D CA 0.906 54.956 54.000 0.082 0.000 0.899 27 D CB 0.041 40.885 40.800 0.074 0.000 0.902 27 D HN 0.317 nan 8.370 nan 0.000 0.530 28 K N -0.225 120.226 120.400 0.085 0.000 2.443 28 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 28 K C 0.569 177.202 176.600 0.055 0.000 1.278 28 K CA 0.582 56.897 56.287 0.046 0.000 0.925 28 K CB 1.681 34.189 32.500 0.012 0.000 1.225 28 K HN 0.214 nan 8.250 nan 0.000 0.514 29 V N 0.424 120.397 119.914 0.098 0.000 2.464 29 V HA 0.297 4.417 4.120 -0.000 0.000 0.255 29 V C -2.200 173.943 176.094 0.081 0.000 0.946 29 V CA -1.393 60.958 62.300 0.084 0.000 0.988 29 V CB 1.372 33.264 31.823 0.116 0.000 1.210 29 V HN -0.155 nan 8.190 nan 0.000 0.523 30 P HA -0.167 nan 4.420 nan 0.000 0.217 30 P C 1.485 178.799 177.300 0.023 0.000 1.150 30 P CA 1.469 64.594 63.100 0.041 0.000 0.832 30 P CB 0.597 32.310 31.700 0.022 0.000 0.787 31 K N -0.330 120.060 120.400 -0.017 0.000 2.097 31 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 31 K C 1.943 178.512 176.600 -0.051 0.000 1.049 31 K CA 1.784 58.023 56.287 -0.080 0.000 0.933 31 K CB -0.404 31.951 32.500 -0.241 0.000 0.717 31 K HN 0.019 nan 8.250 nan 0.000 0.442 32 T N 0.563 115.132 114.554 0.025 0.000 2.770 32 T HA -0.044 4.305 4.350 -0.000 0.000 0.263 32 T C 1.879 176.526 174.700 -0.090 0.000 1.039 32 T CA 1.098 63.216 62.100 0.030 0.000 1.142 32 T CB -0.303 68.571 68.868 0.009 0.000 0.868 32 T HN 0.379 nan 8.240 nan 0.000 0.435 33 A N 1.796 124.635 122.820 0.032 0.000 1.873 33 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 33 A C 2.208 179.856 177.584 0.107 0.000 1.193 33 A CA 2.222 54.331 52.037 0.121 0.000 0.629 33 A CB -0.779 18.299 19.000 0.130 0.000 0.826 33 A HN 0.507 nan 8.150 nan 0.000 0.447 34 E N 0.382 120.619 120.200 0.062 0.000 2.118 34 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 34 E C 1.783 178.370 176.600 -0.022 0.000 0.992 34 E CA 1.745 58.164 56.400 0.032 0.000 0.804 34 E CB -0.417 29.307 29.700 0.039 0.000 0.741 34 E HN 0.656 nan 8.360 nan 0.000 0.458 35 N N -0.861 117.820 118.700 -0.031 0.000 2.084 35 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 35 N C 1.595 177.109 175.510 0.006 0.000 1.030 35 N CA 1.650 54.637 53.050 -0.105 0.000 0.849 35 N CB -0.481 37.980 38.487 -0.043 0.000 1.012 35 N HN 0.302 nan 8.380 nan 0.000 0.423 36 F N 1.025 120.951 119.950 -0.040 0.000 2.163 36 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 36 F C 2.550 178.383 175.800 0.055 0.000 1.094 36 F CA 0.980 59.034 58.000 0.091 0.000 1.290 36 F CB -0.267 38.813 39.000 0.133 0.000 1.017 36 F HN -0.020 nan 8.300 nan 0.000 0.483 37 R N 0.425 121.050 120.500 0.208 0.000 2.073 37 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 37 R C 2.319 178.565 176.300 -0.090 0.000 1.134 37 R CA 1.486 57.633 56.100 0.078 0.000 0.952 37 R CB -0.723 29.613 30.300 0.060 0.000 0.850 37 R HN 0.381 nan 8.270 nan 0.000 0.433 38 A N 0.828 123.564 122.820 -0.139 0.000 1.969 38 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 38 A C 2.181 179.549 177.584 -0.360 0.000 1.169 38 A CA 0.934 52.830 52.037 -0.235 0.000 0.635 38 A CB -0.364 18.485 19.000 -0.251 0.000 0.810 38 A HN 0.332 nan 8.150 nan 0.000 0.445 39 L N -0.539 120.424 121.223 -0.433 0.000 2.141 39 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 39 L C 2.639 179.138 176.870 -0.618 0.000 1.094 39 L CA 1.231 55.647 54.840 -0.708 0.000 0.763 39 L CB -0.308 41.132 42.059 -1.032 0.000 0.908 39 L HN 0.302 nan 8.230 nan 0.000 0.437 40 S N -0.814 114.668 115.700 -0.364 0.000 2.406 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 40 S C 2.055 176.532 174.600 -0.205 0.000 1.020 40 S CA 1.640 59.741 58.200 -0.166 0.000 0.965 40 S CB -0.197 62.937 63.200 -0.111 0.000 0.798 40 S HN 0.628 nan 8.310 nan 0.000 0.488 41 T N -1.676 112.746 114.554 -0.220 0.000 3.035 41 T HA 0.325 4.675 4.350 -0.000 0.000 0.259 41 T C 1.648 176.222 174.700 -0.209 0.000 1.078 41 T CA 1.072 63.061 62.100 -0.186 0.000 1.132 41 T CB -0.201 68.580 68.868 -0.146 0.000 0.900 41 T HN 0.550 nan 8.240 nan 0.000 0.480 42 G N 2.149 110.771 108.800 -0.297 0.000 2.157 42 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 42 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 42 G C 0.689 175.387 174.900 -0.337 0.000 0.979 42 G CA 0.655 45.554 45.100 -0.336 0.000 0.650 42 G HN 0.792 nan 8.290 nan 0.000 0.529 43 E N 0.178 120.198 120.200 -0.300 0.000 2.331 43 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 43 E C 1.694 178.104 176.600 -0.317 0.000 1.008 43 E CA 1.096 57.345 56.400 -0.251 0.000 0.843 43 E CB -0.128 29.459 29.700 -0.190 0.000 0.761 43 E HN 0.354 nan 8.360 nan 0.000 0.507 44 K N -0.054 120.039 120.400 -0.512 0.000 2.444 44 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 44 K C 1.268 177.494 176.600 -0.622 0.000 1.024 44 K CA 0.732 56.637 56.287 -0.637 0.000 1.077 44 K CB 0.781 32.700 32.500 -0.968 0.000 0.833 44 K HN 0.394 nan 8.250 nan 0.000 0.517 45 G N 1.543 110.051 108.800 -0.487 0.000 2.176 45 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 45 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 45 G C -0.001 174.821 174.900 -0.130 0.000 0.986 45 G CA 0.284 45.247 45.100 -0.229 0.000 0.643 45 G HN 0.339 nan 8.290 nan 0.000 0.522 46 F N -2.725 117.095 119.950 -0.216 0.000 2.741 46 F HA 0.834 5.362 4.527 0.000 0.000 0.313 46 F C 0.451 175.872 175.800 -0.633 0.000 1.153 46 F CA -0.591 57.214 58.000 -0.324 0.000 0.931 46 F CB 0.867 39.762 39.000 -0.175 0.000 1.335 46 F HN 1.344 nan 8.300 nan 0.000 0.460 47 G N 0.036 108.295 108.800 -0.901 0.000 2.373 47 G HA2 0.106 4.066 3.960 -0.000 0.000 0.250 47 G HA3 0.106 4.066 3.960 -0.000 0.000 0.250 47 G C -1.339 173.005 174.900 -0.928 0.000 1.304 47 G CA -0.355 43.991 45.100 -1.256 0.000 0.948 47 G HN 0.704 nan 8.290 nan 0.000 0.474 48 Y N 0.970 120.995 120.300 -0.458 0.000 2.523 48 Y HA 0.303 4.853 4.550 -0.000 0.000 0.279 48 Y C 1.858 177.616 175.900 -0.236 0.000 1.139 48 Y CA 0.494 58.431 58.100 -0.271 0.000 1.296 48 Y CB 0.095 38.359 38.460 -0.328 0.000 1.045 48 Y HN 0.415 nan 8.280 nan 0.000 0.538 49 K N 0.640 120.983 120.400 -0.094 0.000 2.453 49 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 49 K C 1.166 177.755 176.600 -0.018 0.000 1.045 49 K CA 1.197 57.442 56.287 -0.071 0.000 1.059 49 K CB -0.273 32.179 32.500 -0.080 0.000 0.901 49 K HN 0.512 nan 8.250 nan 0.000 0.475 50 G N 2.301 111.101 108.800 0.000 0.000 2.234 50 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.235 50 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.235 50 G C 0.092 175.033 174.900 0.067 0.000 0.997 50 G CA 0.248 45.365 45.100 0.030 0.000 0.623 50 G HN 0.891 nan 8.290 nan 0.000 0.514 51 S N -0.275 115.489 115.700 0.106 0.000 2.655 51 S HA 0.685 5.155 4.470 -0.000 0.000 0.265 51 S C 0.664 175.325 174.600 0.103 0.000 1.240 51 S CA 0.203 58.520 58.200 0.196 0.000 0.986 51 S CB 1.695 65.050 63.200 0.259 0.000 0.985 51 S HN 1.923 nan 8.310 nan 0.000 0.562 52 C N -0.526 118.852 119.300 0.128 0.000 2.779 52 C HA 0.816 5.276 4.460 -0.000 0.000 0.314 52 C C -0.812 174.209 174.990 0.052 0.000 1.231 52 C CA -1.309 57.782 59.018 0.121 0.000 1.652 52 C CB -0.212 27.610 27.740 0.137 0.000 2.198 52 C HN 0.735 nan 8.230 nan 0.000 0.483 53 F N 3.144 123.147 119.950 0.088 0.000 2.405 53 F HA 0.313 4.840 4.527 0.000 0.000 0.358 53 F C 2.005 177.833 175.800 0.045 0.000 1.151 53 F CA -0.024 58.001 58.000 0.041 0.000 1.161 53 F CB 0.326 39.352 39.000 0.043 0.000 1.245 53 F HN 0.819 nan 8.300 nan 0.000 0.545 54 H N 2.289 121.404 119.070 0.075 0.000 2.551 54 H HA 0.187 4.743 4.556 0.000 0.000 0.266 54 H C 0.320 175.700 175.328 0.086 0.000 0.964 54 H CA 0.070 56.162 56.048 0.074 0.000 1.180 54 H CB 0.386 30.168 29.762 0.033 0.000 1.408 54 H HN 0.492 nan 8.280 nan 0.000 0.563 55 R N 0.960 121.237 120.500 -0.372 0.000 2.518 55 R HA 0.480 4.820 4.340 -0.000 0.000 0.296 55 R C -1.850 174.411 176.300 -0.065 0.000 1.080 55 R CA -0.405 55.567 56.100 -0.213 0.000 0.922 55 R CB 1.063 31.143 30.300 -0.366 0.000 1.184 55 R HN 0.113 nan 8.270 nan 0.000 0.445 56 I N 6.404 126.996 120.570 0.038 0.000 2.447 56 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 56 I C -0.499 175.674 176.117 0.093 0.000 1.023 56 I CA -0.820 60.527 61.300 0.078 0.000 1.083 56 I CB 2.235 40.300 38.000 0.110 0.000 1.245 56 I HN 0.526 nan 8.210 nan 0.000 0.434 57 I N 7.944 128.585 120.570 0.117 0.000 2.437 57 I HA 0.325 4.495 4.170 -0.000 0.000 0.279 57 I C -2.380 173.839 176.117 0.169 0.000 1.028 57 I CA -1.985 59.413 61.300 0.164 0.000 1.142 57 I CB 1.531 39.696 38.000 0.275 0.000 1.266 57 I HN 0.183 nan 8.210 nan 0.000 0.461 58 P HA 0.002 nan 4.420 nan 0.000 0.265 58 P C 1.007 178.385 177.300 0.130 0.000 1.187 58 P CA 0.713 63.871 63.100 0.096 0.000 0.766 58 P CB 0.567 32.299 31.700 0.054 0.000 0.820 59 G N 0.801 109.678 108.800 0.127 0.000 2.175 59 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 59 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 59 G C 0.268 175.338 174.900 0.282 0.000 0.979 59 G CA 0.489 45.684 45.100 0.159 0.000 0.663 59 G HN 0.527 nan 8.290 nan 0.000 0.533 60 F N -0.011 119.986 119.950 0.078 0.000 2.043 60 F HA 0.703 5.230 4.527 -0.000 0.000 0.236 60 F C 0.519 176.364 175.800 0.075 0.000 1.117 60 F CA 1.320 59.373 58.000 0.088 0.000 1.263 60 F CB 0.221 39.270 39.000 0.082 0.000 1.642 60 F HN 0.439 nan 8.300 nan 0.000 0.518 61 M N -0.314 119.194 119.600 -0.153 0.000 2.833 61 M HA 0.503 4.983 4.480 -0.000 0.000 0.270 61 M C -1.962 174.324 176.300 -0.023 0.000 1.209 61 M CA -1.038 54.152 55.300 -0.184 0.000 0.826 61 M CB 1.722 34.053 32.600 -0.447 0.000 1.657 61 M HN -0.040 nan 8.290 nan 0.000 0.492 62 C N 1.546 120.893 119.300 0.079 0.000 2.281 62 C HA 0.772 5.232 4.460 -0.000 0.000 0.325 62 C C -0.428 174.747 174.990 0.309 0.000 1.282 62 C CA -0.300 58.819 59.018 0.169 0.000 1.640 62 C CB 0.697 28.487 27.740 0.083 0.000 2.288 62 C HN 0.856 nan 8.230 nan 0.000 0.507 63 Q N 1.891 121.792 119.800 0.168 0.000 2.312 63 Q HA 0.691 5.031 4.340 -0.000 0.000 0.263 63 Q C -0.048 175.756 176.000 -0.326 0.000 0.995 63 Q CA -0.109 55.650 55.803 -0.073 0.000 0.853 63 Q CB 1.833 30.447 28.738 -0.206 0.000 1.300 63 Q HN 0.974 nan 8.270 nan 0.000 0.448 64 G N 0.022 108.318 108.800 -0.839 0.000 2.846 64 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 64 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 64 G C 0.066 174.427 174.900 -0.898 0.000 1.242 64 G CA -0.202 44.325 45.100 -0.954 0.000 0.800 64 G HN 1.163 nan 8.290 nan 0.000 0.538 65 G N -0.619 107.896 108.800 -0.475 0.000 2.141 65 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.231 65 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.231 65 G C 0.050 175.096 174.900 0.243 0.000 0.984 65 G CA 0.738 45.948 45.100 0.184 0.000 0.660 65 G HN 0.966 nan 8.290 nan 0.000 0.525 66 D N 0.696 121.093 120.400 -0.005 0.000 2.524 66 D HA 0.452 5.092 4.640 -0.000 0.000 0.222 66 D C 1.339 177.457 176.300 -0.304 0.000 1.142 66 D CA -1.129 52.737 54.000 -0.223 0.000 0.973 66 D CB -0.787 39.807 40.800 -0.342 0.000 1.025 66 D HN 0.343 nan 8.370 nan 0.000 0.519 67 F N 0.690 120.546 119.950 -0.156 0.000 2.773 67 F HA 0.196 4.723 4.527 0.000 0.000 0.304 67 F C 1.564 177.139 175.800 -0.375 0.000 1.129 67 F CA 0.145 58.020 58.000 -0.208 0.000 1.378 67 F CB -0.393 38.618 39.000 0.018 0.000 1.095 67 F HN 0.132 nan 8.300 nan 0.000 0.565 68 T N -3.089 111.096 114.554 -0.615 0.000 3.038 68 T HA 0.246 4.596 4.350 -0.000 0.000 0.244 68 T C 1.723 176.194 174.700 -0.382 0.000 1.016 68 T CA -0.102 61.756 62.100 -0.403 0.000 1.098 68 T CB 0.047 68.665 68.868 -0.418 0.000 0.954 68 T HN 0.191 nan 8.240 nan 0.000 0.469 69 R N 0.098 120.319 120.500 -0.464 0.000 2.419 69 R HA 0.228 4.568 4.340 -0.000 0.000 0.235 69 R C 0.093 176.251 176.300 -0.237 0.000 0.899 69 R CA 0.222 56.155 56.100 -0.278 0.000 1.048 69 R CB -0.164 30.016 30.300 -0.201 0.000 1.182 69 R HN 0.528 nan 8.270 nan 0.000 0.544 70 H N 0.970 119.963 119.070 -0.129 0.000 2.958 70 H HA -0.139 4.417 4.556 -0.000 0.000 0.274 70 H C -0.036 175.178 175.328 -0.190 0.000 1.184 70 H CA 1.398 57.378 56.048 -0.113 0.000 1.143 70 H CB -1.743 27.998 29.762 -0.036 0.000 1.297 70 H HN 0.477 nan 8.280 nan 0.000 0.356 71 N N -2.090 116.428 118.700 -0.305 0.000 2.039 71 N HA 0.252 4.992 4.740 -0.000 0.000 0.228 71 N C 1.371 176.566 175.510 -0.525 0.000 1.369 71 N CA 0.888 53.754 53.050 -0.307 0.000 0.806 71 N CB 0.616 39.044 38.487 -0.100 0.000 1.190 71 N HN 0.353 nan 8.380 nan 0.000 0.506 72 G N 0.073 108.413 108.800 -0.767 0.000 2.232 72 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.226 72 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.226 72 G C 1.010 175.802 174.900 -0.179 0.000 0.996 72 G CA 0.766 45.614 45.100 -0.420 0.000 0.626 72 G HN 0.731 nan 8.290 nan 0.000 0.509 73 T N -0.901 113.545 114.554 -0.179 0.000 3.065 73 T HA 0.531 4.881 4.350 -0.000 0.000 0.252 73 T C 1.560 176.174 174.700 -0.143 0.000 1.099 73 T CA 1.406 63.436 62.100 -0.117 0.000 1.063 73 T CB 0.685 69.497 68.868 -0.092 0.000 0.948 73 T HN 1.284 nan 8.240 nan 0.000 0.506 74 G N 0.143 108.817 108.800 -0.210 0.000 2.782 74 G HA2 0.625 4.585 3.960 -0.000 0.000 0.201 74 G HA3 0.625 4.585 3.960 -0.000 0.000 0.201 74 G C 0.237 174.975 174.900 -0.271 0.000 1.374 74 G CA -0.442 44.510 45.100 -0.246 0.000 1.039 74 G HN 1.134 nan 8.290 nan 0.000 0.576 75 G N -1.429 107.124 108.800 -0.413 0.000 2.617 75 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 75 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 75 G C -0.722 173.955 174.900 -0.372 0.000 1.214 75 G CA 0.139 44.947 45.100 -0.486 0.000 0.796 75 G HN 1.207 nan 8.290 nan 0.000 0.654 76 K N -0.491 119.694 120.400 -0.357 0.000 2.557 76 K HA 0.752 5.072 4.320 -0.000 0.000 0.261 76 K C 0.389 177.050 176.600 0.103 0.000 0.932 76 K CA -0.052 56.150 56.287 -0.141 0.000 0.829 76 K CB 1.569 33.904 32.500 -0.276 0.000 1.358 76 K HN 1.566 nan 8.250 nan 0.000 0.430 77 S N 2.536 118.336 115.700 0.166 0.000 2.671 77 S HA 0.289 4.759 4.470 -0.000 0.000 0.272 77 S C 1.370 176.030 174.600 0.098 0.000 1.174 77 S CA -0.516 57.818 58.200 0.224 0.000 1.004 77 S CB 0.169 63.614 63.200 0.407 0.000 1.077 77 S HN 0.770 nan 8.310 nan 0.000 0.553 78 I N -2.446 118.001 120.570 -0.205 0.000 3.684 78 I HA 0.239 4.409 4.170 -0.000 0.000 0.304 78 I C 0.397 176.304 176.117 -0.349 0.000 1.278 78 I CA 0.218 61.361 61.300 -0.262 0.000 1.272 78 I CB -0.500 37.187 38.000 -0.523 0.000 1.029 78 I HN 0.506 nan 8.210 nan 0.000 0.458 79 Y N 2.023 122.341 120.300 0.030 0.000 2.457 79 Y HA 0.440 4.990 4.550 -0.000 0.000 0.263 79 Y C 2.020 177.938 175.900 0.029 0.000 1.164 79 Y CA -0.035 58.058 58.100 -0.011 0.000 1.274 79 Y CB 0.171 38.584 38.460 -0.080 0.000 1.097 79 Y HN 0.371 nan 8.280 nan 0.000 0.523 80 G N 0.676 109.548 108.800 0.120 0.000 2.159 80 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 80 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 80 G C -0.018 174.931 174.900 0.082 0.000 0.977 80 G CA 0.393 45.540 45.100 0.078 0.000 0.652 80 G HN 0.484 nan 8.290 nan 0.000 0.531 81 E N -1.274 119.007 120.200 0.136 0.000 2.389 81 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 81 E C -0.909 175.818 176.600 0.213 0.000 1.072 81 E CA -1.352 55.125 56.400 0.130 0.000 0.845 81 E CB 0.705 30.470 29.700 0.108 0.000 1.239 81 E HN -0.070 nan 8.360 nan 0.000 0.434 82 K N 1.431 121.923 120.400 0.152 0.000 2.414 82 K HA 0.252 4.572 4.320 -0.000 0.000 0.272 82 K C -0.129 176.609 176.600 0.230 0.000 0.993 82 K CA 0.179 56.565 56.287 0.165 0.000 0.964 82 K CB -0.198 32.329 32.500 0.045 0.000 0.925 82 K HN 0.476 nan 8.250 nan 0.000 0.487 83 F N -0.760 119.228 119.950 0.064 0.000 2.598 83 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 83 F C 0.555 176.347 175.800 -0.013 0.000 1.057 83 F CA -1.371 56.636 58.000 0.012 0.000 0.957 83 F CB 0.525 39.511 39.000 -0.024 0.000 1.278 83 F HN 0.448 nan 8.300 nan 0.000 0.484 84 E N 0.391 120.649 120.200 0.096 0.000 2.392 84 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 84 E C -1.061 175.475 176.600 -0.106 0.000 1.108 84 E CA -0.369 56.015 56.400 -0.026 0.000 0.916 84 E CB 0.380 30.085 29.700 0.008 0.000 0.989 84 E HN 0.592 nan 8.360 nan 0.000 0.432 85 D N 2.201 122.516 120.400 -0.142 0.000 2.363 85 D HA -0.027 4.613 4.640 -0.000 0.000 0.263 85 D C 0.793 176.931 176.300 -0.270 0.000 1.258 85 D CA 0.274 54.119 54.000 -0.258 0.000 0.907 85 D CB 0.892 41.509 40.800 -0.305 0.000 1.107 85 D HN 0.611 nan 8.370 nan 0.000 0.495 86 E N 2.759 122.843 120.200 -0.194 0.000 2.031 86 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 86 E C 0.167 176.649 176.600 -0.196 0.000 0.994 86 E CA 1.166 57.491 56.400 -0.125 0.000 0.800 86 E CB 0.323 29.997 29.700 -0.042 0.000 0.752 86 E HN 0.652 nan 8.360 nan 0.000 0.447 87 N N -2.947 115.566 118.700 -0.311 0.000 3.020 87 N HA 0.160 4.900 4.740 -0.000 0.000 0.248 87 N C -1.367 173.828 175.510 -0.524 0.000 1.480 87 N CA -0.699 52.154 53.050 -0.329 0.000 0.874 87 N CB 0.211 38.635 38.487 -0.104 0.000 1.433 87 N HN -0.067 nan 8.380 nan 0.000 0.530 88 F N -0.073 119.898 119.950 0.036 0.000 2.879 88 F HA 0.528 5.055 4.527 -0.000 0.000 0.354 88 F C 0.934 176.745 175.800 0.019 0.000 1.291 88 F CA -0.689 57.334 58.000 0.038 0.000 1.238 88 F CB -0.190 38.841 39.000 0.052 0.000 1.005 88 F HN 0.402 nan 8.300 nan 0.000 0.508 89 I N -0.220 120.418 120.570 0.113 0.000 2.202 89 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 89 I C 1.024 177.154 176.117 0.022 0.000 1.091 89 I CA 1.007 62.341 61.300 0.055 0.000 1.368 89 I CB -0.087 37.919 38.000 0.009 0.000 1.058 89 I HN 0.029 nan 8.210 nan 0.000 0.410 90 L N 1.240 122.459 121.223 -0.006 0.000 2.395 90 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 90 L C -0.055 176.781 176.870 -0.056 0.000 1.133 90 L CA -0.008 54.788 54.840 -0.073 0.000 0.812 90 L CB 0.534 42.517 42.059 -0.127 0.000 1.125 90 L HN 0.071 nan 8.230 nan 0.000 0.452 91 K N 0.113 120.465 120.400 -0.080 0.000 2.281 91 K HA 0.398 4.718 4.320 -0.000 0.000 0.242 91 K C -1.035 175.503 176.600 -0.104 0.000 0.971 91 K CA -0.927 55.335 56.287 -0.041 0.000 0.834 91 K CB 1.442 33.954 32.500 0.019 0.000 1.181 91 K HN 0.418 nan 8.250 nan 0.000 0.435 92 H N 0.843 119.916 119.070 0.005 0.000 3.118 92 H HA 0.024 4.580 4.556 -0.000 0.000 0.266 92 H C 0.611 175.923 175.328 -0.027 0.000 1.465 92 H CA -0.001 56.033 56.048 -0.024 0.000 1.460 92 H CB -0.031 29.701 29.762 -0.051 0.000 1.661 92 H HN 0.608 nan 8.280 nan 0.000 0.516 93 T N -0.668 113.919 114.554 0.056 0.000 3.107 93 T HA 0.396 4.746 4.350 -0.000 0.000 0.249 93 T C 1.061 175.786 174.700 0.043 0.000 1.096 93 T CA 0.159 62.285 62.100 0.043 0.000 1.012 93 T CB 0.478 69.355 68.868 0.015 0.000 0.977 93 T HN 0.628 nan 8.240 nan 0.000 0.527 94 G N 1.157 109.985 108.800 0.046 0.000 2.327 94 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 94 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 94 G C -3.326 171.599 174.900 0.041 0.000 1.290 94 G CA -1.134 43.992 45.100 0.045 0.000 0.857 94 G HN -0.005 nan 8.290 nan 0.000 0.520 95 P HA 0.350 nan 4.420 nan 0.000 0.265 95 P C 1.052 178.365 177.300 0.023 0.000 1.187 95 P CA 2.112 65.233 63.100 0.035 0.000 0.766 95 P CB 0.898 32.617 31.700 0.032 0.000 0.820 96 G N 2.161 110.975 108.800 0.022 0.000 2.254 96 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 96 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 96 G C 0.204 175.100 174.900 -0.006 0.000 1.003 96 G CA -0.512 44.597 45.100 0.015 0.000 0.622 96 G HN 0.467 nan 8.290 nan 0.000 0.507 97 I N 1.456 122.011 120.570 -0.024 0.000 2.752 97 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 97 I C 0.393 176.379 176.117 -0.218 0.000 1.188 97 I CA -0.106 61.137 61.300 -0.095 0.000 1.427 97 I CB 1.106 39.064 38.000 -0.070 0.000 1.365 97 I HN 0.216 nan 8.210 nan 0.000 0.585 98 L N 6.569 127.545 121.223 -0.411 0.000 2.313 98 L HA 0.493 4.833 4.340 -0.000 0.000 0.283 98 L C -0.261 176.073 176.870 -0.893 0.000 1.013 98 L CA 0.353 54.766 54.840 -0.712 0.000 0.816 98 L CB 1.546 42.978 42.059 -1.045 0.000 1.236 98 L HN 0.625 nan 8.230 nan 0.000 0.419 99 S N 4.650 119.889 115.700 -0.767 0.000 2.588 99 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 99 S C -0.792 173.783 174.600 -0.043 0.000 1.130 99 S CA -0.810 57.114 58.200 -0.460 0.000 0.855 99 S CB 1.157 63.988 63.200 -0.614 0.000 1.116 99 S HN 0.562 nan 8.310 nan 0.000 0.472 100 M N 3.161 122.983 119.600 0.370 0.000 2.217 100 M HA 0.340 4.820 4.480 -0.000 0.000 0.354 100 M C 1.269 177.944 176.300 0.625 0.000 1.225 100 M CA -0.276 55.288 55.300 0.440 0.000 1.137 100 M CB 0.625 33.381 32.600 0.260 0.000 1.576 100 M HN 0.895 nan 8.290 nan 0.000 0.461 101 A N 4.642 127.800 122.820 0.562 0.000 1.840 101 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 101 A C 0.613 178.470 177.584 0.455 0.000 1.198 101 A CA 1.471 53.819 52.037 0.519 0.000 0.608 101 A CB -0.638 18.552 19.000 0.316 0.000 0.839 101 A HN 1.042 nan 8.150 nan 0.000 0.443 102 N N -2.645 116.225 118.700 0.283 0.000 4.856 102 N HA -0.023 4.717 4.740 -0.000 0.000 0.349 102 N C -0.559 175.038 175.510 0.145 0.000 1.344 102 N CA 1.025 54.178 53.050 0.172 0.000 2.898 102 N CB -0.960 37.594 38.487 0.110 0.000 0.436 102 N HN 1.194 nan 8.380 nan 0.000 0.833 103 A N 1.192 124.055 122.820 0.073 0.000 3.113 103 A HA 0.762 5.082 4.320 -0.000 0.000 0.307 103 A C 0.989 178.593 177.584 0.034 0.000 1.025 103 A CA 0.681 52.752 52.037 0.057 0.000 1.012 103 A CB -0.849 18.171 19.000 0.035 0.000 1.085 103 A HN 2.253 nan 8.150 nan 0.000 0.519 104 G N 0.141 108.958 108.800 0.029 0.000 2.440 104 G HA2 0.151 4.111 3.960 -0.000 0.000 0.684 104 G HA3 0.151 4.111 3.960 -0.000 0.000 0.684 104 G C -3.521 171.382 174.900 0.006 0.000 1.309 104 G CA -0.945 44.162 45.100 0.012 0.000 0.931 104 G HN 0.173 nan 8.290 nan 0.000 0.612 105 P HA 0.210 nan 4.420 nan 0.000 0.269 105 P C 0.254 177.563 177.300 0.016 0.000 1.209 105 P CA 0.305 63.426 63.100 0.036 0.000 0.776 105 P CB 0.237 31.965 31.700 0.048 0.000 0.876 106 N N -0.323 118.381 118.700 0.006 0.000 2.727 106 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 106 N C -0.173 175.303 175.510 -0.057 0.000 1.048 106 N CA 1.538 54.567 53.050 -0.035 0.000 0.714 106 N CB -2.029 36.453 38.487 -0.008 0.000 0.959 106 N HN 0.601 nan 8.380 nan 0.000 0.544 107 T N -3.594 110.914 114.554 -0.076 0.000 3.448 107 T HA 0.163 4.513 4.350 -0.000 0.000 0.271 107 T C 0.071 174.691 174.700 -0.133 0.000 1.002 107 T CA -0.684 61.373 62.100 -0.073 0.000 0.995 107 T CB 0.254 69.107 68.868 -0.025 0.000 1.153 107 T HN 0.026 nan 8.240 nan 0.000 0.510 108 N N 1.268 119.770 118.700 -0.331 0.000 2.483 108 N HA 0.374 5.114 4.740 -0.000 0.000 0.264 108 N C 0.801 176.137 175.510 -0.290 0.000 1.197 108 N CA 0.419 53.175 53.050 -0.490 0.000 0.927 108 N CB 1.696 39.439 38.487 -1.240 0.000 1.065 108 N HN 0.620 nan 8.380 nan 0.000 0.461 109 G N 0.528 109.313 108.800 -0.023 0.000 2.667 109 G HA2 0.045 4.005 3.960 -0.000 0.000 0.209 109 G HA3 0.045 4.005 3.960 -0.000 0.000 0.209 109 G C 0.656 175.721 174.900 0.275 0.000 1.963 109 G CA 0.026 45.211 45.100 0.143 0.000 0.728 109 G HN 0.531 nan 8.290 nan 0.000 0.807 110 S N -0.809 115.036 115.700 0.241 0.000 2.589 110 S HA 0.285 4.755 4.470 -0.000 0.000 0.235 110 S C 0.691 175.627 174.600 0.559 0.000 1.051 110 S CA -0.194 58.269 58.200 0.438 0.000 0.978 110 S CB 0.234 63.704 63.200 0.451 0.000 0.929 110 S HN 0.389 nan 8.310 nan 0.000 0.523 111 Q N 1.265 121.253 119.800 0.312 0.000 2.352 111 Q HA 0.524 4.864 4.340 -0.000 0.000 0.260 111 Q C -0.811 175.395 176.000 0.343 0.000 0.976 111 Q CA -0.062 55.873 55.803 0.220 0.000 0.881 111 Q CB 0.589 29.397 28.738 0.117 0.000 1.235 111 Q HN 0.642 nan 8.270 nan 0.000 0.419 112 F N -0.217 119.912 119.950 0.298 0.000 2.685 112 F HA 0.780 5.307 4.527 0.000 0.000 0.315 112 F C -1.381 174.608 175.800 0.314 0.000 1.126 112 F CA -1.703 56.486 58.000 0.315 0.000 0.950 112 F CB 1.074 40.285 39.000 0.352 0.000 1.360 112 F HN 0.422 nan 8.300 nan 0.000 0.469 113 F N -0.371 119.737 119.950 0.263 0.000 2.613 113 F HA 0.829 5.356 4.527 -0.000 0.000 0.310 113 F C -1.831 174.087 175.800 0.196 0.000 1.085 113 F CA -1.843 56.231 58.000 0.124 0.000 0.945 113 F CB 1.592 40.539 39.000 -0.088 0.000 1.298 113 F HN 0.464 nan 8.300 nan 0.000 0.455 114 I N 2.891 123.645 120.570 0.307 0.000 2.359 114 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 114 I C -0.612 175.589 176.117 0.141 0.000 1.018 114 I CA -0.652 60.753 61.300 0.175 0.000 1.173 114 I CB 1.057 39.228 38.000 0.286 0.000 1.326 114 I HN 0.685 nan 8.210 nan 0.000 0.462 115 C N 3.717 123.065 119.300 0.079 0.000 2.642 115 C HA 0.131 4.591 4.460 -0.000 0.000 0.420 115 C C 1.815 176.836 174.990 0.051 0.000 1.349 115 C CA -0.194 58.865 59.018 0.067 0.000 1.821 115 C CB -0.186 27.593 27.740 0.064 0.000 2.637 115 C HN 0.850 nan 8.230 nan 0.000 0.605 116 T N -1.189 113.393 114.554 0.047 0.000 3.174 116 T HA 0.561 4.911 4.350 -0.000 0.000 0.269 116 T C 0.019 174.768 174.700 0.081 0.000 1.017 116 T CA 0.356 62.493 62.100 0.061 0.000 0.899 116 T CB 0.019 68.925 68.868 0.063 0.000 1.077 116 T HN 1.111 nan 8.240 nan 0.000 0.552 117 A N 0.966 123.841 122.820 0.091 0.000 2.536 117 A HA 0.658 4.977 4.320 -0.000 0.000 0.293 117 A C -1.474 176.166 177.584 0.093 0.000 1.119 117 A CA -1.279 50.826 52.037 0.113 0.000 0.654 117 A CB 0.842 19.950 19.000 0.179 0.000 1.291 117 A HN 0.264 nan 8.150 nan 0.000 0.439 118 K N 1.217 121.679 120.400 0.103 0.000 2.379 118 K HA 0.410 4.730 4.320 -0.000 0.000 0.284 118 K C -0.159 176.458 176.600 0.028 0.000 1.044 118 K CA 0.799 57.133 56.287 0.079 0.000 0.974 118 K CB 0.347 32.908 32.500 0.102 0.000 0.962 118 K HN 0.690 nan 8.250 nan 0.000 0.474 119 T N -0.367 114.075 114.554 -0.186 0.000 3.630 119 T HA 0.195 4.545 4.350 -0.000 0.000 0.238 119 T C 0.247 174.490 174.700 -0.762 0.000 1.195 119 T CA -0.718 60.853 62.100 -0.881 0.000 1.433 119 T CB 0.130 68.546 68.868 -0.754 0.000 0.940 119 T HN 0.402 nan 8.240 nan 0.000 0.641 120 E N 0.704 120.766 120.200 -0.231 0.000 2.204 120 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 120 E C 1.206 177.823 176.600 0.028 0.000 0.990 120 E CA 1.673 58.071 56.400 -0.003 0.000 0.821 120 E CB -0.434 29.345 29.700 0.132 0.000 0.750 120 E HN 0.987 nan 8.360 nan 0.000 0.477 121 W N 0.207 121.538 121.300 0.051 0.000 2.525 121 W HA 0.015 4.675 4.660 -0.000 0.000 0.259 121 W C 1.022 177.558 176.519 0.027 0.000 1.253 121 W CA 0.303 57.666 57.345 0.030 0.000 1.262 121 W CB -0.495 28.974 29.460 0.015 0.000 1.122 121 W HN -0.062 nan 8.180 nan 0.000 0.607 122 L N 0.927 121.897 121.223 -0.421 0.000 2.395 122 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 122 L C 0.352 177.225 176.870 0.004 0.000 1.130 122 L CA 0.446 55.123 54.840 -0.271 0.000 0.826 122 L CB -0.954 40.625 42.059 -0.800 0.000 0.941 122 L HN -0.198 nan 8.230 nan 0.000 0.451 123 D N 0.881 121.338 120.400 0.096 0.000 2.450 123 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 123 D C 1.205 177.489 176.300 -0.025 0.000 1.162 123 D CA 1.359 55.482 54.000 0.204 0.000 0.879 123 D CB 1.025 41.916 40.800 0.152 0.000 1.163 123 D HN 0.276 nan 8.370 nan 0.000 0.472 124 G N 2.424 111.078 108.800 -0.243 0.000 2.195 124 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.246 124 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.246 124 G C 0.961 175.192 174.900 -1.116 0.000 0.984 124 G CA 0.490 45.063 45.100 -0.877 0.000 0.633 124 G HN 0.544 nan 8.290 nan 0.000 0.525 125 K N -0.778 119.343 120.400 -0.465 0.000 2.511 125 K HA 0.221 4.541 4.320 -0.000 0.000 0.209 125 K C 0.109 176.578 176.600 -0.219 0.000 1.301 125 K CA -0.140 55.951 56.287 -0.326 0.000 0.967 125 K CB 0.851 33.213 32.500 -0.230 0.000 1.109 125 K HN 0.465 nan 8.250 nan 0.000 0.561 126 H N 0.776 120.105 119.070 0.432 0.000 2.589 126 H HA 0.245 4.801 4.556 -0.000 0.000 0.351 126 H C -0.849 174.837 175.328 0.597 0.000 1.074 126 H CA -0.780 55.593 56.048 0.542 0.000 1.203 126 H CB 2.362 32.497 29.762 0.622 0.000 1.558 126 H HN -0.238 nan 8.280 nan 0.000 0.522 127 V N 4.316 124.513 119.914 0.471 0.000 2.415 127 V HA -0.010 4.110 4.120 -0.000 0.000 0.267 127 V C 0.633 176.886 176.094 0.265 0.000 1.042 127 V CA -0.340 62.117 62.300 0.262 0.000 1.000 127 V CB 0.622 32.467 31.823 0.037 0.000 1.015 127 V HN 0.421 nan 8.190 nan 0.000 0.478 128 V N 7.457 127.440 119.914 0.115 0.000 2.508 128 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 128 V C 0.586 176.769 176.094 0.147 0.000 1.041 128 V CA 0.368 62.648 62.300 -0.033 0.000 1.016 128 V CB 0.521 32.185 31.823 -0.266 0.000 0.984 128 V HN 0.943 nan 8.190 nan 0.000 0.478 129 F N 2.061 121.983 119.950 -0.047 0.000 2.915 129 F HA 0.790 5.317 4.527 -0.000 0.000 0.347 129 F C 0.456 176.205 175.800 -0.084 0.000 1.104 129 F CA -0.016 57.993 58.000 0.016 0.000 1.126 129 F CB 0.084 39.052 39.000 -0.053 0.000 1.145 129 F HN 0.562 nan 8.300 nan 0.000 0.541 130 G N 0.482 108.899 108.800 -0.638 0.000 2.548 130 G HA2 0.530 4.490 3.960 -0.000 0.000 0.301 130 G HA3 0.530 4.490 3.960 -0.000 0.000 0.301 130 G C -2.275 172.316 174.900 -0.515 0.000 1.349 130 G CA -0.991 43.536 45.100 -0.955 0.000 0.792 130 G HN 0.253 nan 8.290 nan 0.000 0.481 131 K N -0.647 119.481 120.400 -0.454 0.000 2.551 131 K HA 0.580 4.900 4.320 -0.000 0.000 0.269 131 K C -0.853 175.716 176.600 -0.051 0.000 0.949 131 K CA -0.689 55.523 56.287 -0.126 0.000 0.849 131 K CB 2.678 35.221 32.500 0.072 0.000 1.411 131 K HN 0.401 nan 8.250 nan 0.000 0.432 132 V N 4.116 124.030 119.914 -0.001 0.000 2.655 132 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 132 V C 0.971 176.985 176.094 -0.133 0.000 1.044 132 V CA 0.590 62.814 62.300 -0.127 0.000 1.095 132 V CB 1.257 33.002 31.823 -0.131 0.000 0.952 132 V HN 0.819 nan 8.190 nan 0.000 0.485 133 K N 2.150 122.437 120.400 -0.188 0.000 2.218 133 K HA 0.223 4.543 4.320 -0.000 0.000 0.214 133 K C 0.238 176.765 176.600 -0.122 0.000 1.033 133 K CA 0.009 56.225 56.287 -0.117 0.000 0.949 133 K CB 0.312 32.748 32.500 -0.107 0.000 0.993 133 K HN 0.635 nan 8.250 nan 0.000 0.464 134 E N -0.353 119.752 120.200 -0.157 0.000 2.212 134 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 134 E C -0.057 176.445 176.600 -0.163 0.000 0.956 134 E CA -0.305 56.017 56.400 -0.129 0.000 0.825 134 E CB 1.611 31.251 29.700 -0.100 0.000 1.167 134 E HN 0.546 nan 8.360 nan 0.000 0.400 135 G N 1.611 110.344 108.800 -0.111 0.000 2.142 135 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.225 135 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.225 135 G C 0.666 175.511 174.900 -0.092 0.000 1.015 135 G CA 0.541 45.582 45.100 -0.098 0.000 0.716 135 G HN 0.475 nan 8.290 nan 0.000 0.508 136 M N 0.432 119.984 119.600 -0.080 0.000 2.279 136 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 136 M C 2.100 178.382 176.300 -0.030 0.000 1.062 136 M CA 2.283 57.551 55.300 -0.053 0.000 1.099 136 M CB -0.372 32.205 32.600 -0.038 0.000 1.394 136 M HN 0.271 nan 8.290 nan 0.000 0.426 137 N N 0.575 119.259 118.700 -0.027 0.000 2.104 137 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 137 N C 1.560 177.066 175.510 -0.006 0.000 1.024 137 N CA 1.709 54.751 53.050 -0.014 0.000 0.853 137 N CB -0.466 38.013 38.487 -0.012 0.000 1.008 137 N HN 0.404 nan 8.380 nan 0.000 0.424 138 I N 0.342 120.905 120.570 -0.012 0.000 2.315 138 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 138 I C 2.080 178.199 176.117 0.003 0.000 1.117 138 I CA 0.691 61.994 61.300 0.005 0.000 1.404 138 I CB -1.156 36.846 38.000 0.003 0.000 1.071 138 I HN -0.089 nan 8.210 nan 0.000 0.419 139 V N 1.032 120.936 119.914 -0.016 0.000 2.407 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 139 V C 2.460 178.554 176.094 -0.000 0.000 1.055 139 V CA 1.516 63.805 62.300 -0.018 0.000 1.049 139 V CB -0.739 31.082 31.823 -0.004 0.000 0.662 139 V HN 0.413 nan 8.190 nan 0.000 0.455 140 E N 0.425 120.627 120.200 0.003 0.000 2.085 140 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 140 E C 2.375 178.977 176.600 0.003 0.000 0.994 140 E CA 1.387 57.790 56.400 0.005 0.000 0.801 140 E CB -0.299 29.402 29.700 0.001 0.000 0.743 140 E HN 0.613 nan 8.360 nan 0.000 0.453 141 A N 1.108 123.940 122.820 0.019 0.000 1.902 141 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 141 A C 2.158 179.807 177.584 0.108 0.000 1.181 141 A CA 1.429 53.490 52.037 0.039 0.000 0.623 141 A CB -0.486 18.566 19.000 0.086 0.000 0.818 141 A HN 0.144 nan 8.150 nan 0.000 0.443 142 M N -1.017 118.666 119.600 0.138 0.000 2.202 142 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 142 M C 2.075 178.494 176.300 0.198 0.000 1.063 142 M CA 1.861 57.296 55.300 0.225 0.000 1.097 142 M CB -0.355 32.240 32.600 -0.010 0.000 1.382 142 M HN 0.624 nan 8.290 nan 0.000 0.413 143 E N 0.684 120.924 120.200 0.067 0.000 2.160 143 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 143 E C 1.877 178.472 176.600 -0.009 0.000 0.991 143 E CA 1.130 57.554 56.400 0.039 0.000 0.810 143 E CB 0.107 29.819 29.700 0.021 0.000 0.742 143 E HN 0.409 nan 8.360 nan 0.000 0.466 144 R N -0.900 119.524 120.500 -0.126 0.000 2.293 144 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 144 R C 0.897 176.938 176.300 -0.432 0.000 1.091 144 R CA 0.807 56.719 56.100 -0.313 0.000 1.004 144 R CB -0.008 30.032 30.300 -0.433 0.000 0.865 144 R HN 0.201 nan 8.270 nan 0.000 0.469 145 F N -0.884 119.076 119.950 0.016 0.000 2.693 145 F HA 0.278 4.805 4.527 -0.000 0.000 0.303 145 F C 1.511 177.330 175.800 0.032 0.000 1.097 145 F CA -0.367 57.648 58.000 0.024 0.000 1.330 145 F CB 0.184 39.200 39.000 0.026 0.000 1.067 145 F HN -0.058 nan 8.300 nan 0.000 0.565 146 G N -0.170 108.719 108.800 0.149 0.000 2.537 146 G HA2 0.537 4.497 3.960 -0.000 0.000 0.297 146 G HA3 0.537 4.497 3.960 -0.000 0.000 0.297 146 G C -0.574 174.374 174.900 0.080 0.000 1.310 146 G CA -0.056 45.113 45.100 0.115 0.000 1.027 146 G HN 0.203 nan 8.290 nan 0.000 0.505 147 S N -2.212 113.532 115.700 0.074 0.000 2.588 147 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 147 S C 0.931 175.565 174.600 0.055 0.000 1.157 147 S CA -0.775 57.459 58.200 0.056 0.000 0.824 147 S CB 1.767 65.000 63.200 0.056 0.000 1.126 147 S HN 0.490 nan 8.310 nan 0.000 0.464 148 R N 1.819 122.343 120.500 0.040 0.000 2.119 148 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 148 R C 1.182 177.503 176.300 0.035 0.000 1.146 148 R CA 2.232 58.350 56.100 0.031 0.000 0.962 148 R CB -1.295 29.012 30.300 0.012 0.000 0.863 148 R HN 0.919 nan 8.270 nan 0.000 0.442 149 N N -1.040 117.683 118.700 0.038 0.000 2.270 149 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 149 N C 1.017 176.560 175.510 0.055 0.000 1.117 149 N CA 0.774 53.848 53.050 0.040 0.000 0.845 149 N CB 0.765 39.272 38.487 0.033 0.000 0.980 149 N HN 0.318 nan 8.380 nan 0.000 0.486 150 G N 0.094 108.932 108.800 0.064 0.000 2.254 150 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.225 150 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.225 150 G C -0.056 174.886 174.900 0.070 0.000 1.003 150 G CA 0.047 45.187 45.100 0.066 0.000 0.622 150 G HN 0.607 nan 8.290 nan 0.000 0.507 151 K N 2.337 122.781 120.400 0.072 0.000 2.511 151 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 151 K C 1.014 177.669 176.600 0.093 0.000 1.008 151 K CA 0.886 57.221 56.287 0.081 0.000 1.050 151 K CB 0.088 32.630 32.500 0.069 0.000 0.889 151 K HN 0.467 nan 8.250 nan 0.000 0.484 152 T N 0.250 114.868 114.554 0.106 0.000 2.918 152 T HA 0.150 4.500 4.350 -0.000 0.000 0.283 152 T C 1.086 175.862 174.700 0.125 0.000 1.001 152 T CA -0.349 61.829 62.100 0.130 0.000 1.041 152 T CB 1.589 70.536 68.868 0.132 0.000 1.028 152 T HN 0.579 nan 8.240 nan 0.000 0.511 153 S N 0.284 116.088 115.700 0.173 0.000 2.503 153 S HA 0.282 4.752 4.470 -0.000 0.000 0.215 153 S C 0.448 175.126 174.600 0.131 0.000 1.003 153 S CA -0.323 57.971 58.200 0.158 0.000 0.910 153 S CB -0.237 63.076 63.200 0.188 0.000 0.790 153 S HN 0.736 nan 8.310 nan 0.000 0.514 154 K N 0.598 121.049 120.400 0.085 0.000 2.480 154 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 154 K C -1.415 175.138 176.600 -0.077 0.000 0.990 154 K CA -0.826 55.434 56.287 -0.045 0.000 0.857 154 K CB 1.731 34.113 32.500 -0.197 0.000 1.384 154 K HN -0.035 nan 8.250 nan 0.000 0.446 155 K N 1.828 122.183 120.400 -0.075 0.000 2.349 155 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 155 K C -0.417 176.135 176.600 -0.079 0.000 1.058 155 K CA -0.262 56.001 56.287 -0.041 0.000 0.953 155 K CB 0.338 32.824 32.500 -0.024 0.000 0.997 155 K HN 0.250 nan 8.250 nan 0.000 0.477 156 I N 4.203 124.766 120.570 -0.012 0.000 2.371 156 I HA 0.101 4.271 4.170 -0.000 0.000 0.282 156 I C 0.480 176.693 176.117 0.159 0.000 1.031 156 I CA -0.444 60.863 61.300 0.013 0.000 1.180 156 I CB 0.434 38.465 38.000 0.051 0.000 1.336 156 I HN 0.614 nan 8.210 nan 0.000 0.467 157 T N 3.687 118.307 114.554 0.110 0.000 2.940 157 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 157 T C 0.068 174.855 174.700 0.145 0.000 1.033 157 T CA -0.732 61.444 62.100 0.127 0.000 1.033 157 T CB 2.165 71.066 68.868 0.056 0.000 1.079 157 T HN 0.266 nan 8.240 nan 0.000 0.496 158 I N 2.548 123.173 120.570 0.092 0.000 2.278 158 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 158 I C 1.530 177.659 176.117 0.020 0.000 1.121 158 I CA -0.706 60.601 61.300 0.011 0.000 1.267 158 I CB 0.566 38.418 38.000 -0.247 0.000 1.447 158 I HN 0.967 nan 8.210 nan 0.000 0.509 159 A N 4.334 127.192 122.820 0.063 0.000 1.929 159 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 159 A C 0.758 178.381 177.584 0.065 0.000 1.176 159 A CA 1.302 53.374 52.037 0.057 0.000 0.628 159 A CB -0.032 19.008 19.000 0.068 0.000 0.816 159 A HN 0.644 nan 8.150 nan 0.000 0.444 160 D N -3.069 117.395 120.400 0.107 0.000 2.583 160 D HA 0.543 5.183 4.640 -0.000 0.000 0.248 160 D C -1.290 175.074 176.300 0.106 0.000 1.209 160 D CA 0.200 54.272 54.000 0.120 0.000 0.848 160 D CB 1.998 42.923 40.800 0.210 0.000 1.431 160 D HN 0.535 nan 8.370 nan 0.000 0.436 161 C N 0.006 119.262 119.300 -0.073 0.000 3.307 161 C HA 1.088 5.548 4.460 -0.000 0.000 0.333 161 C C 0.039 174.606 174.990 -0.706 0.000 1.291 161 C CA -0.043 58.706 59.018 -0.448 0.000 1.273 161 C CB 1.121 28.795 27.740 -0.110 0.000 1.580 161 C HN 0.827 nan 8.230 nan 0.000 0.481 162 G N 0.383 108.455 108.800 -1.214 0.000 2.341 162 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 162 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 162 G C -2.385 172.333 174.900 -0.302 0.000 1.274 162 G CA -0.446 44.343 45.100 -0.519 0.000 0.853 162 G HN 1.071 nan 8.290 nan 0.000 0.493 163 Q N -0.227 119.584 119.800 0.018 0.000 2.282 163 Q HA 0.713 5.053 4.340 -0.000 0.000 0.260 163 Q C -0.440 175.695 176.000 0.225 0.000 0.964 163 Q CA -0.609 55.261 55.803 0.110 0.000 0.880 163 Q CB 1.499 30.269 28.738 0.052 0.000 1.286 163 Q HN 0.478 nan 8.270 nan 0.000 0.445 164 L N 0.000 121.357 121.223 0.224 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.935 54.840 0.158 0.000 0.813 164 L CB 0.000 42.135 42.059 0.127 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502