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 1slc_1_C DATA FIRST_RESID 2 DATA SEQUENCE CGLVASNLNL KPGECLRVRG EVAADAKSFL LNLGKDDNNL CLHFNPRFNA DATA SEQUENCE HGDVNTIVCN SKDAGAWGAE QRESAFPFQP GSVVEVCISF NQTDLTIKLP DATA SEQUENCE DGYEFKFPNR LNLEAINYLS AGGDFKIKCV AFE 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.033 174.990 0.071 0.000 1.270 2 C CA 0.000 59.062 59.018 0.074 0.000 1.963 2 C CB 0.000 27.795 27.740 0.092 0.000 2.134 3 G N 0.328 109.179 108.800 0.084 0.000 2.642 3 G HA2 0.662 4.627 3.960 0.009 0.000 0.291 3 G HA3 0.662 4.627 3.960 0.009 0.000 0.291 3 G C -0.320 174.615 174.900 0.058 0.000 1.345 3 G CA 0.341 45.489 45.100 0.081 0.000 1.043 3 G HN 1.446 nan 8.290 nan 0.000 0.528 4 L N -0.400 120.851 121.223 0.046 0.000 2.506 4 L HA 0.443 4.788 4.340 0.009 0.000 0.281 4 L C -0.322 176.548 176.870 -0.001 0.000 1.228 4 L CA 0.324 55.177 54.840 0.022 0.000 0.850 4 L CB 0.909 42.976 42.059 0.013 0.000 1.110 4 L HN 0.150 nan 8.230 nan 0.000 0.496 5 V N 4.787 124.694 119.914 -0.011 0.000 2.577 5 V HA 0.823 4.949 4.120 0.009 0.000 0.303 5 V C -0.249 175.813 176.094 -0.054 0.000 1.042 5 V CA -0.099 62.165 62.300 -0.060 0.000 0.872 5 V CB 1.252 33.087 31.823 0.020 0.000 0.998 5 V HN 1.072 nan 8.190 nan 0.000 0.423 6 A N 3.795 126.539 122.820 -0.127 0.000 2.359 6 A HA 0.950 5.276 4.320 0.009 0.000 0.303 6 A C -0.194 177.368 177.584 -0.037 0.000 1.066 6 A CA -0.286 51.728 52.037 -0.038 0.000 0.730 6 A CB 1.807 20.814 19.000 0.012 0.000 1.211 6 A HN 1.021 nan 8.150 nan 0.000 0.439 7 S N 1.165 116.899 115.700 0.057 0.000 2.745 7 S HA 0.695 5.170 4.470 0.009 0.000 0.306 7 S C 0.254 174.900 174.600 0.076 0.000 1.137 7 S CA -0.169 58.103 58.200 0.120 0.000 0.900 7 S CB 1.071 64.394 63.200 0.205 0.000 1.176 7 S HN 1.405 nan 8.310 nan 0.000 0.520 8 N N -1.041 117.704 118.700 0.075 0.000 2.800 8 N HA -0.158 4.588 4.740 0.009 0.000 0.250 8 N C -0.317 175.195 175.510 0.003 0.000 1.078 8 N CA 0.875 53.945 53.050 0.034 0.000 0.804 8 N CB -1.645 36.855 38.487 0.021 0.000 1.135 8 N HN 0.768 nan 8.380 nan 0.000 0.565 9 L N -1.995 119.240 121.223 0.020 0.000 2.315 9 L HA 0.459 4.805 4.340 0.009 0.000 0.283 9 L C 0.585 177.454 176.870 -0.003 0.000 1.089 9 L CA -0.554 54.268 54.840 -0.029 0.000 0.833 9 L CB 1.024 43.130 42.059 0.078 0.000 1.170 9 L HN 0.043 nan 8.230 nan 0.000 0.442 10 N N 3.617 122.289 118.700 -0.047 0.000 3.303 10 N HA 0.155 4.901 4.740 0.009 0.000 0.304 10 N C -0.681 174.861 175.510 0.053 0.000 1.302 10 N CA -0.390 52.664 53.050 0.006 0.000 1.213 10 N CB 0.012 38.489 38.487 -0.016 0.000 1.481 10 N HN 0.655 nan 8.380 nan 0.000 0.546 11 L N 1.858 123.152 121.223 0.118 0.000 2.369 11 L HA 0.285 4.631 4.340 0.009 0.000 0.279 11 L C -0.054 177.026 176.870 0.349 0.000 1.108 11 L CA 0.308 55.282 54.840 0.224 0.000 0.852 11 L CB 0.039 42.250 42.059 0.254 0.000 1.169 11 L HN 0.226 nan 8.230 nan 0.000 0.452 12 K N 5.566 126.128 120.400 0.269 0.000 2.185 12 K HA 0.561 4.886 4.320 0.009 0.000 0.240 12 K C -2.423 174.125 176.600 -0.088 0.000 0.983 12 K CA -1.888 54.512 56.287 0.189 0.000 0.873 12 K CB 0.862 33.404 32.500 0.070 0.000 1.118 12 K HN 0.344 nan 8.250 nan 0.000 0.441 13 P HA -0.087 nan 4.420 nan 0.000 0.264 13 P C 0.459 177.555 177.300 -0.339 0.000 1.183 13 P CA 1.183 63.825 63.100 -0.764 0.000 0.763 13 P CB 0.447 31.830 31.700 -0.529 0.000 0.807 14 G N 1.647 110.272 108.800 -0.291 0.000 2.268 14 G HA2 -0.228 3.737 3.960 0.009 0.000 0.240 14 G HA3 -0.228 3.737 3.960 0.009 0.000 0.240 14 G C 0.198 175.064 174.900 -0.056 0.000 1.010 14 G CA -0.222 44.799 45.100 -0.131 0.000 0.618 14 G HN 0.551 nan 8.290 nan 0.000 0.516 15 E N -0.379 119.805 120.200 -0.026 0.000 2.369 15 E HA 0.491 4.847 4.350 0.009 0.000 0.255 15 E C -0.244 176.405 176.600 0.083 0.000 1.172 15 E CA 0.127 56.559 56.400 0.055 0.000 0.932 15 E CB 1.612 31.378 29.700 0.110 0.000 1.040 15 E HN 0.372 nan 8.360 nan 0.000 0.454 16 C N 1.960 121.315 119.300 0.092 0.000 2.441 16 C HA 0.476 4.942 4.460 0.009 0.000 0.318 16 C C -1.284 173.740 174.990 0.056 0.000 1.222 16 C CA -0.683 58.375 59.018 0.067 0.000 1.474 16 C CB 0.247 28.004 27.740 0.029 0.000 2.125 16 C HN 0.579 nan 8.230 nan 0.000 0.479 17 L N 6.272 127.507 121.223 0.021 0.000 2.277 17 L HA 0.593 4.938 4.340 0.009 0.000 0.284 17 L C 0.126 176.932 176.870 -0.106 0.000 1.028 17 L CA 0.195 54.996 54.840 -0.065 0.000 0.835 17 L CB 0.394 42.430 42.059 -0.039 0.000 1.215 17 L HN 0.769 nan 8.230 nan 0.000 0.425 18 R N 4.277 124.691 120.500 -0.143 0.000 2.255 18 R HA 0.674 5.019 4.340 0.009 0.000 0.326 18 R C -1.632 174.596 176.300 -0.120 0.000 0.986 18 R CA -0.490 55.547 56.100 -0.105 0.000 0.847 18 R CB 1.140 31.394 30.300 -0.078 0.000 1.111 18 R HN 0.524 nan 8.270 nan 0.000 0.452 19 V N 5.482 125.358 119.914 -0.064 0.000 2.448 19 V HA 0.455 4.580 4.120 0.009 0.000 0.295 19 V C -0.282 175.844 176.094 0.052 0.000 1.025 19 V CA -0.756 61.533 62.300 -0.017 0.000 0.859 19 V CB 1.655 33.493 31.823 0.025 0.000 0.988 19 V HN 0.717 nan 8.190 nan 0.000 0.431 20 R N 2.898 123.412 120.500 0.023 0.000 2.494 20 R HA 0.781 5.126 4.340 0.009 0.000 0.305 20 R C -0.209 176.045 176.300 -0.077 0.000 0.959 20 R CA -0.166 55.945 56.100 0.019 0.000 0.864 20 R CB 1.951 32.238 30.300 -0.022 0.000 1.159 20 R HN 0.905 nan 8.270 nan 0.000 0.446 21 G N 1.589 110.299 108.800 -0.150 0.000 2.687 21 G HA2 0.230 4.195 3.960 0.009 0.000 0.291 21 G HA3 0.230 4.195 3.960 0.009 0.000 0.291 21 G C -1.715 172.802 174.900 -0.638 0.000 1.420 21 G CA -0.573 44.088 45.100 -0.732 0.000 0.796 21 G HN 0.544 nan 8.290 nan 0.000 0.485 22 E N -0.263 119.459 120.200 -0.797 0.000 2.145 22 E HA 0.466 4.821 4.350 0.009 0.000 0.270 22 E C -1.006 175.367 176.600 -0.378 0.000 0.906 22 E CA -0.676 55.476 56.400 -0.414 0.000 0.761 22 E CB 2.066 31.596 29.700 -0.283 0.000 1.116 22 E HN 0.405 nan 8.360 nan 0.000 0.408 23 V N 4.383 124.218 119.914 -0.132 0.000 2.407 23 V HA 0.612 4.737 4.120 0.009 0.000 0.278 23 V C 0.145 176.205 176.094 -0.057 0.000 1.037 23 V CA -0.181 62.111 62.300 -0.014 0.000 0.900 23 V CB 0.707 32.583 31.823 0.088 0.000 0.983 23 V HN 0.873 nan 8.190 nan 0.000 0.459 24 A N 5.430 128.217 122.820 -0.055 0.000 2.583 24 A HA 0.433 4.758 4.320 0.009 0.000 0.231 24 A C 1.631 179.152 177.584 -0.105 0.000 1.065 24 A CA 0.676 52.670 52.037 -0.070 0.000 0.760 24 A CB 0.054 19.027 19.000 -0.045 0.000 1.001 24 A HN 1.978 nan 8.150 nan 0.000 0.509 25 A N 0.593 123.364 122.820 -0.081 0.000 2.015 25 A HA -0.054 4.271 4.320 0.009 0.000 0.219 25 A C 1.647 179.169 177.584 -0.103 0.000 1.163 25 A CA 2.140 54.129 52.037 -0.081 0.000 0.646 25 A CB -0.496 18.474 19.000 -0.050 0.000 0.806 25 A HN 0.979 nan 8.150 nan 0.000 0.448 26 D N -0.374 119.969 120.400 -0.095 0.000 2.107 26 D HA 0.230 4.875 4.640 0.009 0.000 0.204 26 D C 0.796 176.998 176.300 -0.162 0.000 0.978 26 D CA 1.393 55.339 54.000 -0.091 0.000 0.852 26 D CB -0.345 40.424 40.800 -0.053 0.000 1.008 26 D HN 0.961 nan 8.370 nan 0.000 0.458 27 A N -0.334 122.386 122.820 -0.166 0.000 1.426 27 A HA -0.222 4.103 4.320 0.009 0.000 0.176 27 A C 0.823 178.312 177.584 -0.159 0.000 1.222 27 A CA 1.267 53.155 52.037 -0.247 0.000 0.603 27 A CB -1.241 17.370 19.000 -0.647 0.000 1.101 27 A HN 0.484 nan 8.150 nan 0.000 0.155 28 K N 0.759 121.209 120.400 0.083 0.000 2.262 28 K HA 0.293 4.619 4.320 0.009 0.000 0.200 28 K C 0.703 177.524 176.600 0.368 0.000 1.058 28 K CA 1.154 57.550 56.287 0.182 0.000 0.974 28 K CB 0.381 32.928 32.500 0.078 0.000 0.910 28 K HN 1.520 nan 8.250 nan 0.000 0.484 29 S N -0.266 115.648 115.700 0.357 0.000 2.595 29 S HA 0.547 5.022 4.470 0.009 0.000 0.270 29 S C -1.439 173.351 174.600 0.318 0.000 1.145 29 S CA -1.216 57.169 58.200 0.309 0.000 0.825 29 S CB 0.927 64.204 63.200 0.129 0.000 1.107 29 S HN 0.195 nan 8.310 nan 0.000 0.461 30 F N 0.340 120.293 119.950 0.004 0.000 2.654 30 F HA 0.893 5.425 4.527 0.008 0.000 0.308 30 F C -1.928 173.738 175.800 -0.223 0.000 1.108 30 F CA -1.247 56.702 58.000 -0.084 0.000 0.957 30 F CB 0.900 39.825 39.000 -0.125 0.000 1.309 30 F HN 0.834 nan 8.300 nan 0.000 0.446 31 L N 1.411 122.614 121.223 -0.033 0.000 2.376 31 L HA 0.887 5.232 4.340 0.009 0.000 0.258 31 L C -2.031 174.839 176.870 0.001 0.000 1.013 31 L CA -1.207 53.516 54.840 -0.196 0.000 0.822 31 L CB 2.362 44.333 42.059 -0.146 0.000 1.388 31 L HN 0.843 nan 8.230 nan 0.000 0.413 32 L N 2.282 123.495 121.223 -0.017 0.000 2.482 32 L HA 0.543 4.888 4.340 0.009 0.000 0.269 32 L C -1.197 175.716 176.870 0.071 0.000 0.967 32 L CA -0.448 54.431 54.840 0.065 0.000 0.851 32 L CB 1.962 44.069 42.059 0.080 0.000 1.242 32 L HN 0.696 nan 8.230 nan 0.000 0.404 33 N N 3.914 122.679 118.700 0.108 0.000 2.430 33 N HA 0.768 5.514 4.740 0.009 0.000 0.292 33 N C -1.050 174.528 175.510 0.114 0.000 1.051 33 N CA -0.395 52.761 53.050 0.177 0.000 0.917 33 N CB 2.407 41.069 38.487 0.292 0.000 1.164 33 N HN 0.295 nan 8.380 nan 0.000 0.484 34 L N 0.477 121.775 121.223 0.124 0.000 2.388 34 L HA 0.867 5.212 4.340 0.009 0.000 0.264 34 L C 0.904 177.845 176.870 0.118 0.000 0.998 34 L CA -0.338 54.553 54.840 0.084 0.000 0.817 34 L CB 2.229 44.286 42.059 -0.003 0.000 1.338 34 L HN 0.739 nan 8.230 nan 0.000 0.414 35 G N 0.852 109.727 108.800 0.125 0.000 2.452 35 G HA2 0.090 4.055 3.960 0.009 0.000 0.224 35 G HA3 0.090 4.055 3.960 0.009 0.000 0.224 35 G C -0.428 174.513 174.900 0.069 0.000 1.208 35 G CA -0.174 44.968 45.100 0.069 0.000 0.946 35 G HN 0.366 nan 8.290 nan 0.000 0.481 36 K N 0.477 120.883 120.400 0.010 0.000 2.244 36 K HA 0.229 4.555 4.320 0.009 0.000 0.200 36 K C 0.085 176.638 176.600 -0.078 0.000 1.052 36 K CA 2.140 58.419 56.287 -0.012 0.000 0.980 36 K CB 0.056 32.533 32.500 -0.038 0.000 0.838 36 K HN 0.755 nan 8.250 nan 0.000 0.481 37 D N -2.015 118.237 120.400 -0.246 0.000 2.738 37 D HA 0.010 4.655 4.640 0.009 0.000 0.308 37 D C 0.049 175.881 176.300 -0.780 0.000 1.311 37 D CA -0.339 53.273 54.000 -0.646 0.000 0.799 37 D CB -0.027 40.545 40.800 -0.379 0.000 1.332 37 D HN -0.110 nan 8.370 nan 0.000 0.441 38 D N -0.522 119.322 120.400 -0.926 0.000 2.221 38 D HA -0.154 4.491 4.640 0.009 0.000 0.204 38 D C 0.600 176.728 176.300 -0.286 0.000 0.982 38 D CA 1.305 55.011 54.000 -0.489 0.000 0.857 38 D CB -0.548 40.076 40.800 -0.293 0.000 0.934 38 D HN 0.398 nan 8.370 nan 0.000 0.475 39 N N -0.795 117.740 118.700 -0.275 0.000 2.299 39 N HA 0.092 4.837 4.740 0.009 0.000 0.187 39 N C -0.549 174.831 175.510 -0.218 0.000 1.099 39 N CA -0.050 52.855 53.050 -0.241 0.000 0.867 39 N CB 0.360 38.732 38.487 -0.191 0.000 0.974 39 N HN 0.049 nan 8.380 nan 0.000 0.477 40 N N 1.033 119.621 118.700 -0.188 0.000 2.716 40 N HA 0.229 4.975 4.740 0.009 0.000 0.253 40 N C -1.432 174.033 175.510 -0.075 0.000 1.170 40 N CA -0.153 52.825 53.050 -0.121 0.000 0.807 40 N CB 1.534 39.964 38.487 -0.095 0.000 1.183 40 N HN 0.033 nan 8.380 nan 0.000 0.524 41 L N 1.305 122.500 121.223 -0.047 0.000 2.287 41 L HA 0.370 4.716 4.340 0.009 0.000 0.287 41 L C 1.717 178.645 176.870 0.097 0.000 1.022 41 L CA -0.853 54.013 54.840 0.045 0.000 0.814 41 L CB 1.358 43.461 42.059 0.074 0.000 1.217 41 L HN 0.543 nan 8.230 nan 0.000 0.420 42 C N 1.794 121.151 119.300 0.095 0.000 2.539 42 C HA 0.415 4.880 4.460 0.009 0.000 0.268 42 C C 0.284 175.424 174.990 0.250 0.000 1.395 42 C CA -0.304 58.799 59.018 0.141 0.000 1.757 42 C CB -0.769 27.002 27.740 0.050 0.000 1.851 42 C HN 0.650 nan 8.230 nan 0.000 0.545 43 L N 0.646 121.980 121.223 0.185 0.000 2.639 43 L HA 0.461 4.806 4.340 0.009 0.000 0.264 43 L C -1.260 175.708 176.870 0.164 0.000 0.948 43 L CA -0.437 54.482 54.840 0.133 0.000 0.912 43 L CB 0.840 42.933 42.059 0.057 0.000 1.294 43 L HN 0.396 nan 8.230 nan 0.000 0.412 44 H N 4.885 123.992 119.070 0.062 0.000 2.661 44 H HA 0.447 5.009 4.556 0.010 0.000 0.290 44 H C -1.719 173.619 175.328 0.016 0.000 1.082 44 H CA -0.422 55.697 56.048 0.118 0.000 1.234 44 H CB 0.678 30.609 29.762 0.281 0.000 1.387 44 H HN 0.500 nan 8.280 nan 0.000 0.476 45 F N 5.586 125.314 119.950 -0.370 0.000 2.350 45 F HA 0.289 4.821 4.527 0.008 0.000 0.365 45 F C -0.411 175.028 175.800 -0.602 0.000 1.122 45 F CA -0.409 57.354 58.000 -0.396 0.000 1.139 45 F CB 0.302 39.136 39.000 -0.276 0.000 1.220 45 F HN 0.674 nan 8.300 nan 0.000 0.499 46 N N 7.870 125.996 118.700 -0.958 0.000 2.804 46 N HA 0.331 5.076 4.740 0.009 0.000 0.251 46 N C -2.939 172.083 175.510 -0.814 0.000 1.250 46 N CA -1.791 50.730 53.050 -0.882 0.000 0.820 46 N CB 1.122 39.210 38.487 -0.664 0.000 1.156 46 N HN 0.215 nan 8.380 nan 0.000 0.512 47 P HA 0.140 nan 4.420 nan 0.000 0.271 47 P C -1.068 175.976 177.300 -0.426 0.000 1.226 47 P CA 0.159 62.798 63.100 -0.768 0.000 0.765 47 P CB 0.556 31.475 31.700 -1.303 0.000 0.835 48 R N 3.120 123.499 120.500 -0.201 0.000 2.337 48 R HA 0.377 4.723 4.340 0.009 0.000 0.319 48 R C 0.371 176.530 176.300 -0.235 0.000 0.954 48 R CA -0.318 55.701 56.100 -0.134 0.000 0.840 48 R CB 0.409 30.648 30.300 -0.101 0.000 1.164 48 R HN 0.400 nan 8.270 nan 0.000 0.472 49 F N 0.778 120.752 119.950 0.039 0.000 2.149 49 F HA 0.025 4.557 4.527 0.008 0.000 0.294 49 F C 1.063 176.796 175.800 -0.112 0.000 1.095 49 F CA 0.813 58.792 58.000 -0.034 0.000 1.276 49 F CB 0.326 39.405 39.000 0.132 0.000 1.023 49 F HN 0.422 nan 8.300 nan 0.000 0.480 50 N N -0.042 118.740 118.700 0.137 0.000 2.839 50 N HA 0.495 5.240 4.740 0.009 0.000 0.230 50 N C -1.760 173.745 175.510 -0.009 0.000 1.388 50 N CA -0.037 53.028 53.050 0.026 0.000 0.747 50 N CB 0.412 38.918 38.487 0.033 0.000 1.411 50 N HN 0.097 nan 8.380 nan 0.000 0.556 51 A N 1.559 124.352 122.820 -0.044 0.000 2.594 51 A HA 0.439 4.764 4.320 0.009 0.000 0.295 51 A C -0.194 177.339 177.584 -0.084 0.000 1.071 51 A CA -0.441 51.514 52.037 -0.137 0.000 0.685 51 A CB 0.708 19.649 19.000 -0.099 0.000 1.285 51 A HN 0.707 nan 8.150 nan 0.000 0.405 52 H N 0.495 119.539 119.070 -0.044 0.000 2.484 52 H HA -0.285 4.277 4.556 0.009 0.000 0.321 52 H C 1.544 176.831 175.328 -0.068 0.000 1.065 52 H CA 1.863 57.876 56.048 -0.058 0.000 1.118 52 H CB -1.393 28.323 29.762 -0.077 0.000 1.511 52 H HN 2.392 nan 8.280 nan 0.000 0.403 53 G N -0.338 108.462 108.800 -0.001 0.000 2.498 53 G HA2 -0.291 3.674 3.960 0.009 0.000 0.229 53 G HA3 -0.291 3.674 3.960 0.009 0.000 0.229 53 G C 0.195 175.069 174.900 -0.045 0.000 1.156 53 G CA 0.405 45.492 45.100 -0.021 0.000 0.680 53 G HN 0.563 nan 8.290 nan 0.000 0.512 54 D N 0.651 121.021 120.400 -0.050 0.000 2.362 54 D HA 0.462 5.108 4.640 0.009 0.000 0.242 54 D C -0.051 176.174 176.300 -0.124 0.000 1.132 54 D CA 0.546 54.488 54.000 -0.096 0.000 0.907 54 D CB 2.136 42.866 40.800 -0.117 0.000 1.195 54 D HN 0.229 nan 8.370 nan 0.000 0.429 55 V N 2.432 122.241 119.914 -0.175 0.000 2.577 55 V HA 0.098 4.223 4.120 0.009 0.000 0.303 55 V C -0.369 175.496 176.094 -0.382 0.000 1.042 55 V CA -1.002 61.171 62.300 -0.211 0.000 0.872 55 V CB 1.520 33.257 31.823 -0.142 0.000 0.998 55 V HN 0.546 nan 8.190 nan 0.000 0.423 56 N N 2.326 120.635 118.700 -0.652 0.000 2.669 56 N HA -0.161 4.584 4.740 0.009 0.000 0.266 56 N C -0.156 174.721 175.510 -1.055 0.000 1.024 56 N CA 1.282 53.495 53.050 -1.394 0.000 0.766 56 N CB -0.646 37.343 38.487 -0.830 0.000 0.898 56 N HN 0.847 nan 8.380 nan 0.000 0.548 57 T N 0.417 114.511 114.554 -0.766 0.000 2.956 57 T HA 0.522 4.878 4.350 0.009 0.000 0.312 57 T C 0.351 174.970 174.700 -0.136 0.000 1.151 57 T CA -0.589 61.330 62.100 -0.302 0.000 1.024 57 T CB 1.785 70.508 68.868 -0.241 0.000 1.140 57 T HN 0.112 nan 8.240 nan 0.000 0.473 58 I N 2.887 123.404 120.570 -0.087 0.000 2.297 58 I HA 0.362 4.538 4.170 0.009 0.000 0.291 58 I C -0.323 175.622 176.117 -0.286 0.000 1.033 58 I CA -0.749 60.419 61.300 -0.220 0.000 1.253 58 I CB 1.101 38.964 38.000 -0.228 0.000 1.396 58 I HN 0.240 nan 8.210 nan 0.000 0.476 59 V N 6.309 126.029 119.914 -0.322 0.000 2.394 59 V HA 0.302 4.428 4.120 0.009 0.000 0.282 59 V C -0.083 175.851 176.094 -0.267 0.000 1.031 59 V CA -0.357 61.792 62.300 -0.251 0.000 0.881 59 V CB 1.483 33.177 31.823 -0.215 0.000 0.982 59 V HN 0.792 nan 8.190 nan 0.000 0.451 60 C N 4.873 124.065 119.300 -0.180 0.000 2.507 60 C HA 0.806 5.271 4.460 0.009 0.000 0.319 60 C C 0.087 175.002 174.990 -0.126 0.000 1.208 60 C CA -0.509 58.358 59.018 -0.251 0.000 1.619 60 C CB 1.461 28.971 27.740 -0.383 0.000 2.230 60 C HN 0.962 nan 8.230 nan 0.000 0.492 61 N N 0.132 118.790 118.700 -0.069 0.000 3.046 61 N HA 0.516 5.261 4.740 0.009 0.000 0.243 61 N C -1.001 174.782 175.510 0.456 0.000 1.452 61 N CA -0.159 53.075 53.050 0.306 0.000 0.882 61 N CB 2.121 40.723 38.487 0.192 0.000 1.425 61 N HN 0.780 nan 8.380 nan 0.000 0.517 62 S N 0.069 116.098 115.700 0.549 0.000 2.739 62 S HA 0.745 5.220 4.470 0.009 0.000 0.306 62 S C -0.763 174.018 174.600 0.301 0.000 1.115 62 S CA -0.665 57.787 58.200 0.420 0.000 0.985 62 S CB 2.327 65.744 63.200 0.361 0.000 1.133 62 S HN 0.571 nan 8.310 nan 0.000 0.541 63 K N 0.376 120.826 120.400 0.082 0.000 2.615 63 K HA 0.346 4.672 4.320 0.009 0.000 0.249 63 K C -2.458 174.077 176.600 -0.108 0.000 0.977 63 K CA -0.227 55.972 56.287 -0.147 0.000 0.833 63 K CB 1.491 33.684 32.500 -0.512 0.000 1.208 63 K HN 0.731 nan 8.250 nan 0.000 0.443 64 D N 2.736 123.086 120.400 -0.083 0.000 2.440 64 D HA 0.433 5.079 4.640 0.009 0.000 0.239 64 D C -0.225 176.024 176.300 -0.086 0.000 1.084 64 D CA 0.452 54.416 54.000 -0.061 0.000 0.843 64 D CB 1.425 42.215 40.800 -0.017 0.000 1.097 64 D HN 0.735 nan 8.370 nan 0.000 0.531 65 A N 3.239 126.001 122.820 -0.097 0.000 2.745 65 A HA 0.072 4.398 4.320 0.009 0.000 0.296 65 A C 1.616 179.125 177.584 -0.125 0.000 1.500 65 A CA 1.651 53.630 52.037 -0.097 0.000 0.766 65 A CB -2.032 16.929 19.000 -0.065 0.000 1.030 65 A HN 1.754 nan 8.150 nan 0.000 0.489 66 G N -2.726 105.961 108.800 -0.189 0.000 2.205 66 G HA2 0.148 4.114 3.960 0.009 0.000 0.261 66 G HA3 0.148 4.114 3.960 0.009 0.000 0.261 66 G C 0.792 175.527 174.900 -0.275 0.000 0.980 66 G CA 1.243 46.194 45.100 -0.248 0.000 0.632 66 G HN 2.570 nan 8.290 nan 0.000 0.533 67 A N -0.093 122.618 122.820 -0.181 0.000 2.276 67 A HA 0.596 4.922 4.320 0.009 0.000 0.300 67 A C 0.214 177.758 177.584 -0.066 0.000 1.235 67 A CA -0.377 51.603 52.037 -0.096 0.000 0.867 67 A CB 0.208 19.192 19.000 -0.027 0.000 1.137 67 A HN 0.504 nan 8.150 nan 0.000 0.527 68 W N 1.940 123.223 121.300 -0.029 0.000 2.137 68 W HA 0.403 5.069 4.660 0.009 0.000 0.344 68 W C 1.077 177.596 176.519 -0.001 0.000 1.286 68 W CA 0.783 58.111 57.345 -0.029 0.000 1.240 68 W CB 0.915 30.341 29.460 -0.056 0.000 1.141 68 W HN 0.890 nan 8.180 nan 0.000 0.579 69 G N 0.170 109.190 108.800 0.367 0.000 2.702 69 G HA2 0.611 4.577 3.960 0.009 0.000 0.254 69 G HA3 0.611 4.577 3.960 0.009 0.000 0.254 69 G C -1.285 173.721 174.900 0.176 0.000 1.380 69 G CA -0.876 44.357 45.100 0.222 0.000 1.042 69 G HN 0.678 nan 8.290 nan 0.000 0.557 70 A N -0.247 122.653 122.820 0.133 0.000 2.354 70 A HA 0.507 4.833 4.320 0.009 0.000 0.281 70 A C 0.373 178.033 177.584 0.127 0.000 1.174 70 A CA -0.264 51.829 52.037 0.093 0.000 0.828 70 A CB -0.063 18.974 19.000 0.062 0.000 1.099 70 A HN 0.600 nan 8.150 nan 0.000 0.516 71 E N 0.832 121.074 120.200 0.070 0.000 2.422 71 E HA 0.188 4.543 4.350 0.009 0.000 0.260 71 E C -0.061 176.603 176.600 0.105 0.000 1.108 71 E CA 0.241 56.680 56.400 0.066 0.000 0.943 71 E CB 0.470 30.147 29.700 -0.039 0.000 0.961 71 E HN 0.679 nan 8.360 nan 0.000 0.443 72 Q N 1.763 121.636 119.800 0.122 0.000 2.269 72 Q HA 0.276 4.621 4.340 0.009 0.000 0.263 72 Q C -1.366 174.629 176.000 -0.008 0.000 0.983 72 Q CA -0.514 55.362 55.803 0.122 0.000 0.777 72 Q CB 1.167 30.111 28.738 0.344 0.000 1.273 72 Q HN 0.383 nan 8.270 nan 0.000 0.440 73 R N 2.035 122.495 120.500 -0.067 0.000 2.532 73 R HA 0.450 4.795 4.340 0.009 0.000 0.295 73 R C -0.743 175.437 176.300 -0.200 0.000 0.968 73 R CA -0.794 55.220 56.100 -0.143 0.000 0.916 73 R CB 1.460 31.686 30.300 -0.123 0.000 1.124 73 R HN 0.512 nan 8.270 nan 0.000 0.463 74 E N 0.470 120.504 120.200 -0.278 0.000 2.207 74 E HA 0.140 4.496 4.350 0.009 0.000 0.270 74 E C 0.308 176.777 176.600 -0.217 0.000 0.927 74 E CA -0.284 55.917 56.400 -0.331 0.000 0.799 74 E CB 2.078 31.423 29.700 -0.592 0.000 1.172 74 E HN 0.681 nan 8.360 nan 0.000 0.404 75 S N 0.784 116.368 115.700 -0.193 0.000 2.388 75 S HA 0.080 4.555 4.470 0.009 0.000 0.223 75 S C 1.138 175.633 174.600 -0.175 0.000 1.034 75 S CA 0.250 58.357 58.200 -0.154 0.000 0.963 75 S CB -0.074 63.052 63.200 -0.123 0.000 0.827 75 S HN 0.538 nan 8.310 nan 0.000 0.481 76 A N 1.704 124.349 122.820 -0.292 0.000 2.515 76 A HA 0.457 4.783 4.320 0.009 0.000 0.263 76 A C -0.579 176.847 177.584 -0.263 0.000 1.096 76 A CA -0.009 51.727 52.037 -0.502 0.000 0.769 76 A CB -0.858 17.550 19.000 -0.987 0.000 1.040 76 A HN 0.566 nan 8.150 nan 0.000 0.505 77 F N 5.654 125.388 119.950 -0.360 0.000 2.564 77 F HA 0.463 4.994 4.527 0.006 0.000 0.361 77 F C -2.214 173.403 175.800 -0.306 0.000 1.161 77 F CA -2.220 55.618 58.000 -0.270 0.000 1.198 77 F CB 1.829 40.726 39.000 -0.172 0.000 1.424 77 F HN 0.398 nan 8.300 nan 0.000 0.517 78 P HA 0.168 nan 4.420 nan 0.000 0.226 78 P C -1.367 175.421 177.300 -0.854 0.000 1.758 78 P CA 0.379 63.106 63.100 -0.621 0.000 0.896 78 P CB -0.492 30.906 31.700 -0.503 0.000 1.784 79 F N -0.355 119.444 119.950 -0.252 0.000 2.536 79 F HA 0.449 4.981 4.527 0.008 0.000 0.322 79 F C 0.410 176.406 175.800 0.326 0.000 1.144 79 F CA -0.979 56.978 58.000 -0.072 0.000 0.924 79 F CB 1.783 40.564 39.000 -0.366 0.000 1.181 79 F HN -0.262 nan 8.300 nan 0.000 0.438 80 Q N 4.969 125.058 119.800 0.481 0.000 2.282 80 Q HA 0.486 4.831 4.340 0.009 0.000 0.260 80 Q C -2.481 173.689 176.000 0.283 0.000 0.964 80 Q CA -2.251 53.786 55.803 0.390 0.000 0.880 80 Q CB 1.826 30.695 28.738 0.219 0.000 1.286 80 Q HN 0.208 nan 8.270 nan 0.000 0.445 81 P HA 0.107 nan 4.420 nan 0.000 0.272 81 P C -0.003 177.272 177.300 -0.042 0.000 1.223 81 P CA 0.307 63.304 63.100 -0.170 0.000 0.784 81 P CB 0.762 32.264 31.700 -0.329 0.000 0.923 82 G N 0.796 109.564 108.800 -0.054 0.000 2.198 82 G HA2 -0.150 3.815 3.960 0.009 0.000 0.257 82 G HA3 -0.150 3.815 3.960 0.009 0.000 0.257 82 G C 0.045 174.946 174.900 0.002 0.000 1.042 82 G CA 0.309 45.392 45.100 -0.029 0.000 0.791 82 G HN 0.918 nan 8.290 nan 0.000 0.502 83 S N -2.266 113.451 115.700 0.028 0.000 2.661 83 S HA 0.791 5.266 4.470 0.009 0.000 0.285 83 S C -0.530 174.093 174.600 0.037 0.000 1.138 83 S CA -0.718 57.509 58.200 0.045 0.000 0.855 83 S CB 2.804 66.058 63.200 0.090 0.000 1.136 83 S HN 0.939 nan 8.310 nan 0.000 0.484 84 V N 2.157 122.090 119.914 0.033 0.000 2.364 84 V HA 0.563 4.689 4.120 0.009 0.000 0.272 84 V C 0.079 176.225 176.094 0.086 0.000 1.036 84 V CA -0.376 61.933 62.300 0.014 0.000 0.880 84 V CB 0.740 32.555 31.823 -0.012 0.000 0.991 84 V HN 0.875 nan 8.190 nan 0.000 0.460 85 V N 2.568 122.566 119.914 0.139 0.000 2.881 85 V HA 0.798 4.924 4.120 0.009 0.000 0.316 85 V C -0.560 175.665 176.094 0.219 0.000 1.070 85 V CA -0.731 61.718 62.300 0.248 0.000 0.976 85 V CB 2.003 34.096 31.823 0.449 0.000 1.038 85 V HN 0.882 nan 8.190 nan 0.000 0.446 86 E N 1.681 122.009 120.200 0.214 0.000 2.234 86 E HA 0.730 5.085 4.350 0.009 0.000 0.266 86 E C -1.845 174.857 176.600 0.170 0.000 0.877 86 E CA -0.676 55.815 56.400 0.152 0.000 0.758 86 E CB 2.389 32.138 29.700 0.081 0.000 1.170 86 E HN 0.753 nan 8.360 nan 0.000 0.415 87 V N 3.385 123.368 119.914 0.116 0.000 2.735 87 V HA 0.460 4.586 4.120 0.009 0.000 0.310 87 V C -0.888 175.176 176.094 -0.050 0.000 1.061 87 V CA -0.875 61.445 62.300 0.033 0.000 0.913 87 V CB 1.770 33.568 31.823 -0.042 0.000 1.005 87 V HN 0.873 nan 8.190 nan 0.000 0.428 88 C N 6.357 125.604 119.300 -0.089 0.000 2.381 88 C HA 0.778 5.243 4.460 0.009 0.000 0.328 88 C C -0.707 174.210 174.990 -0.122 0.000 1.190 88 C CA -0.368 58.599 59.018 -0.086 0.000 1.369 88 C CB -0.364 27.348 27.740 -0.046 0.000 2.029 88 C HN 0.754 nan 8.230 nan 0.000 0.448 89 I N 5.376 125.878 120.570 -0.113 0.000 2.441 89 I HA 0.671 4.847 4.170 0.009 0.000 0.295 89 I C 0.249 176.369 176.117 0.006 0.000 0.994 89 I CA 0.415 61.656 61.300 -0.098 0.000 1.144 89 I CB 2.168 40.089 38.000 -0.131 0.000 1.314 89 I HN 0.752 nan 8.210 nan 0.000 0.445 90 S N 4.716 120.444 115.700 0.047 0.000 2.588 90 S HA 0.887 5.362 4.470 0.009 0.000 0.275 90 S C -0.830 173.906 174.600 0.226 0.000 1.130 90 S CA -0.754 57.524 58.200 0.130 0.000 0.855 90 S CB 2.118 65.344 63.200 0.043 0.000 1.116 90 S HN 0.539 nan 8.310 nan 0.000 0.472 91 F N -0.382 119.571 119.950 0.005 0.000 2.726 91 F HA 0.948 5.480 4.527 0.009 0.000 0.324 91 F C -0.964 174.847 175.800 0.018 0.000 1.140 91 F CA -0.824 57.186 58.000 0.017 0.000 0.964 91 F CB 0.698 39.718 39.000 0.033 0.000 1.399 91 F HN 0.942 nan 8.300 nan 0.000 0.491 92 N N -1.614 117.039 118.700 -0.078 0.000 3.308 92 N HA 0.138 4.883 4.740 0.009 0.000 0.276 92 N C 0.330 175.865 175.510 0.040 0.000 1.533 92 N CA -0.167 52.777 53.050 -0.176 0.000 0.878 92 N CB 0.193 38.612 38.487 -0.113 0.000 1.566 92 N HN 0.727 nan 8.380 nan 0.000 0.546 93 Q N -0.324 119.483 119.800 0.010 0.000 2.096 93 Q HA -0.214 4.131 4.340 0.009 0.000 0.208 93 Q C 0.969 177.009 176.000 0.067 0.000 0.993 93 Q CA 3.571 59.405 55.803 0.053 0.000 0.862 93 Q CB -1.467 27.284 28.738 0.021 0.000 0.915 93 Q HN 0.899 nan 8.270 nan 0.000 0.416 94 T N -3.056 111.527 114.554 0.047 0.000 3.039 94 T HA 0.154 4.509 4.350 0.009 0.000 0.250 94 T C 0.423 175.153 174.700 0.050 0.000 1.052 94 T CA 0.415 62.539 62.100 0.039 0.000 1.125 94 T CB 0.413 69.293 68.868 0.021 0.000 0.908 94 T HN 0.202 nan 8.240 nan 0.000 0.473 95 D N 0.007 120.452 120.400 0.074 0.000 2.559 95 D HA 0.619 5.264 4.640 0.009 0.000 0.250 95 D C -1.384 175.007 176.300 0.151 0.000 1.135 95 D CA -0.592 53.464 54.000 0.094 0.000 0.955 95 D CB 2.589 43.431 40.800 0.070 0.000 1.442 95 D HN 0.114 nan 8.370 nan 0.000 0.471 96 L N 0.239 121.561 121.223 0.165 0.000 2.346 96 L HA 0.450 4.795 4.340 0.009 0.000 0.274 96 L C -0.134 176.776 176.870 0.067 0.000 1.007 96 L CA -0.255 54.686 54.840 0.168 0.000 0.818 96 L CB 2.187 44.361 42.059 0.191 0.000 1.284 96 L HN 0.198 nan 8.230 nan 0.000 0.424 97 T N 3.494 118.050 114.554 0.004 0.000 2.833 97 T HA 0.552 4.908 4.350 0.009 0.000 0.297 97 T C -0.482 174.102 174.700 -0.193 0.000 1.015 97 T CA -0.263 61.786 62.100 -0.085 0.000 0.963 97 T CB 0.581 69.429 68.868 -0.033 0.000 0.955 97 T HN 0.101 nan 8.240 nan 0.000 0.449 98 I N 3.446 123.771 120.570 -0.409 0.000 2.297 98 I HA 0.328 4.504 4.170 0.009 0.000 0.291 98 I C 0.418 176.358 176.117 -0.295 0.000 1.033 98 I CA -0.405 60.600 61.300 -0.491 0.000 1.253 98 I CB 0.854 38.325 38.000 -0.883 0.000 1.396 98 I HN 0.328 nan 8.210 nan 0.000 0.476 99 K N 6.806 127.113 120.400 -0.156 0.000 2.248 99 K HA 0.572 4.897 4.320 0.009 0.000 0.281 99 K C -0.743 175.861 176.600 0.006 0.000 1.054 99 K CA -0.395 55.865 56.287 -0.044 0.000 0.903 99 K CB 0.643 33.123 32.500 -0.034 0.000 1.077 99 K HN 0.534 nan 8.250 nan 0.000 0.474 100 L N 5.498 126.772 121.223 0.085 0.000 2.416 100 L HA 0.358 4.704 4.340 0.009 0.000 0.263 100 L C -1.428 175.487 176.870 0.075 0.000 1.065 100 L CA -2.291 52.619 54.840 0.117 0.000 0.798 100 L CB 0.610 42.761 42.059 0.152 0.000 1.267 100 L HN 0.560 nan 8.230 nan 0.000 0.467 101 P HA -0.209 nan 4.420 nan 0.000 0.214 101 P C -0.472 176.844 177.300 0.026 0.000 1.164 101 P CA 1.478 64.595 63.100 0.029 0.000 0.942 101 P CB -0.066 31.617 31.700 -0.027 0.000 0.791 102 D N -2.494 117.926 120.400 0.035 0.000 2.772 102 D HA 0.406 5.051 4.640 0.009 0.000 0.273 102 D C 1.016 177.253 176.300 -0.106 0.000 1.233 102 D CA -0.220 53.775 54.000 -0.008 0.000 0.984 102 D CB -0.433 40.367 40.800 0.001 0.000 1.000 102 D HN 0.362 nan 8.370 nan 0.000 0.514 103 G N 0.029 108.781 108.800 -0.080 0.000 2.253 103 G HA2 -0.328 3.637 3.960 0.009 0.000 0.251 103 G HA3 -0.328 3.637 3.960 0.009 0.000 0.251 103 G C -0.085 174.739 174.900 -0.127 0.000 0.998 103 G CA -0.190 44.827 45.100 -0.139 0.000 0.621 103 G HN 0.419 nan 8.290 nan 0.000 0.524 104 Y N 2.150 122.459 120.300 0.014 0.000 2.346 104 Y HA 0.505 5.059 4.550 0.007 0.000 0.330 104 Y C 0.904 176.853 175.900 0.082 0.000 1.178 104 Y CA 0.319 58.448 58.100 0.049 0.000 1.331 104 Y CB 0.824 39.308 38.460 0.040 0.000 1.253 104 Y HN 0.596 nan 8.280 nan 0.000 0.529 105 E N 2.650 123.035 120.200 0.308 0.000 2.375 105 E HA 0.626 4.982 4.350 0.009 0.000 0.280 105 E C -1.894 174.894 176.600 0.313 0.000 0.972 105 E CA -1.007 55.524 56.400 0.218 0.000 0.782 105 E CB 1.899 31.648 29.700 0.082 0.000 1.229 105 E HN 0.385 nan 8.360 nan 0.000 0.439 106 F N -0.698 119.321 119.950 0.114 0.000 2.645 106 F HA 0.692 5.224 4.527 0.008 0.000 0.310 106 F C -1.337 174.543 175.800 0.133 0.000 1.102 106 F CA -1.133 56.939 58.000 0.120 0.000 0.952 106 F CB 1.598 40.675 39.000 0.128 0.000 1.326 106 F HN 0.324 nan 8.300 nan 0.000 0.456 107 K N 1.286 121.851 120.400 0.275 0.000 2.156 107 K HA 0.630 4.955 4.320 0.009 0.000 0.250 107 K C -2.030 174.804 176.600 0.390 0.000 0.955 107 K CA -0.802 55.595 56.287 0.184 0.000 0.855 107 K CB 2.378 34.962 32.500 0.139 0.000 1.101 107 K HN 0.649 nan 8.250 nan 0.000 0.434 108 F N 3.607 123.629 119.950 0.120 0.000 2.539 108 F HA 0.331 4.864 4.527 0.010 0.000 0.318 108 F C -2.433 173.434 175.800 0.113 0.000 1.135 108 F CA -2.439 55.660 58.000 0.165 0.000 0.915 108 F CB 1.529 40.637 39.000 0.181 0.000 1.176 108 F HN 0.335 nan 8.300 nan 0.000 0.440 109 P HA -0.006 nan 4.420 nan 0.000 0.269 109 P C -0.817 176.371 177.300 -0.187 0.000 1.209 109 P CA -0.041 62.910 63.100 -0.247 0.000 0.776 109 P CB 0.690 32.221 31.700 -0.282 0.000 0.876 110 N N 2.524 121.208 118.700 -0.026 0.000 2.868 110 N HA 0.063 4.809 4.740 0.009 0.000 0.252 110 N C 1.194 176.710 175.510 0.010 0.000 1.130 110 N CA -0.155 52.924 53.050 0.048 0.000 1.026 110 N CB -0.323 38.233 38.487 0.115 0.000 1.335 110 N HN 0.233 nan 8.380 nan 0.000 0.516 111 R N 0.959 121.446 120.500 -0.022 0.000 2.070 111 R HA -0.094 4.251 4.340 0.009 0.000 0.233 111 R C 1.231 177.540 176.300 0.015 0.000 1.137 111 R CA 1.140 57.230 56.100 -0.017 0.000 0.945 111 R CB -0.119 30.169 30.300 -0.020 0.000 0.845 111 R HN 0.294 nan 8.270 nan 0.000 0.430 112 L N 0.837 122.080 121.223 0.034 0.000 2.265 112 L HA -0.111 4.234 4.340 0.009 0.000 0.215 112 L C 0.097 176.987 176.870 0.033 0.000 1.117 112 L CA 1.417 56.275 54.840 0.029 0.000 0.782 112 L CB -1.018 41.058 42.059 0.028 0.000 0.914 112 L HN 0.355 nan 8.230 nan 0.000 0.441 113 N N -1.053 117.676 118.700 0.048 0.000 2.776 113 N HA -0.160 4.585 4.740 0.009 0.000 0.250 113 N C -0.211 175.346 175.510 0.080 0.000 1.112 113 N CA 0.409 53.497 53.050 0.063 0.000 0.733 113 N CB -1.482 37.030 38.487 0.042 0.000 1.097 113 N HN 0.351 nan 8.380 nan 0.000 0.558 114 L N -1.767 119.504 121.223 0.080 0.000 2.417 114 L HA 0.310 4.655 4.340 0.009 0.000 0.268 114 L C 0.725 177.713 176.870 0.196 0.000 1.158 114 L CA 0.023 54.914 54.840 0.086 0.000 0.819 114 L CB 0.700 42.775 42.059 0.027 0.000 1.112 114 L HN 0.106 nan 8.230 nan 0.000 0.458 115 E N 1.554 121.868 120.200 0.191 0.000 2.463 115 E HA 0.441 4.796 4.350 0.009 0.000 0.193 115 E C -0.063 176.745 176.600 0.348 0.000 1.041 115 E CA -0.006 56.553 56.400 0.265 0.000 0.879 115 E CB 0.790 30.570 29.700 0.132 0.000 0.997 115 E HN 0.792 nan 8.360 nan 0.000 0.478 116 A N 1.090 124.075 122.820 0.274 0.000 2.540 116 A HA 0.496 4.822 4.320 0.009 0.000 0.297 116 A C -1.241 176.354 177.584 0.018 0.000 1.056 116 A CA -0.647 51.530 52.037 0.233 0.000 0.700 116 A CB 0.962 20.046 19.000 0.139 0.000 1.280 116 A HN 0.105 nan 8.150 nan 0.000 0.398 117 I N 1.945 122.480 120.570 -0.059 0.000 2.336 117 I HA 0.281 4.457 4.170 0.009 0.000 0.292 117 I C 0.433 176.559 176.117 0.015 0.000 0.991 117 I CA -0.255 60.963 61.300 -0.137 0.000 1.227 117 I CB 1.702 39.537 38.000 -0.274 0.000 1.366 117 I HN 0.887 nan 8.210 nan 0.000 0.466 118 N N 4.039 122.770 118.700 0.051 0.000 2.166 118 N HA 0.097 4.842 4.740 0.009 0.000 0.213 118 N C -0.937 174.672 175.510 0.164 0.000 1.222 118 N CA -0.258 52.846 53.050 0.091 0.000 0.900 118 N CB 0.812 39.343 38.487 0.074 0.000 1.055 118 N HN 0.506 nan 8.380 nan 0.000 0.515 119 Y N 1.085 121.391 120.300 0.010 0.000 2.457 119 Y HA 0.618 5.174 4.550 0.009 0.000 0.343 119 Y C -1.943 173.976 175.900 0.031 0.000 0.994 119 Y CA -1.384 56.730 58.100 0.023 0.000 1.031 119 Y CB 1.239 39.704 38.460 0.009 0.000 1.246 119 Y HN -0.179 nan 8.280 nan 0.000 0.449 120 L N 5.862 126.745 121.223 -0.568 0.000 2.464 120 L HA 0.823 5.169 4.340 0.009 0.000 0.266 120 L C -1.562 174.966 176.870 -0.570 0.000 0.965 120 L CA -0.162 54.428 54.840 -0.416 0.000 0.833 120 L CB 2.133 44.105 42.059 -0.145 0.000 1.296 120 L HN 0.684 nan 8.230 nan 0.000 0.405 121 S N 3.363 118.839 115.700 -0.373 0.000 2.564 121 S HA 1.023 5.498 4.470 0.009 0.000 0.274 121 S C -0.817 173.779 174.600 -0.006 0.000 1.124 121 S CA -0.192 57.892 58.200 -0.194 0.000 0.869 121 S CB 1.722 64.843 63.200 -0.131 0.000 1.105 121 S HN 1.285 nan 8.310 nan 0.000 0.472 122 A N 0.827 123.681 122.820 0.057 0.000 2.384 122 A HA 1.052 5.377 4.320 0.009 0.000 0.312 122 A C 0.214 177.895 177.584 0.161 0.000 1.113 122 A CA -0.468 51.654 52.037 0.142 0.000 0.779 122 A CB 1.384 20.508 19.000 0.207 0.000 1.307 122 A HN 1.862 nan 8.150 nan 0.000 0.436 123 G N -1.437 107.484 108.800 0.202 0.000 2.645 123 G HA2 0.788 4.753 3.960 0.009 0.000 0.292 123 G HA3 0.788 4.753 3.960 0.009 0.000 0.292 123 G C 0.183 175.220 174.900 0.228 0.000 1.415 123 G CA 0.312 45.526 45.100 0.189 0.000 0.785 123 G HN 2.451 nan 8.290 nan 0.000 0.483 124 G N -0.433 108.483 108.800 0.194 0.000 2.593 124 G HA2 -0.156 3.810 3.960 0.009 0.000 0.237 124 G HA3 -0.156 3.810 3.960 0.009 0.000 0.237 124 G C -0.337 174.692 174.900 0.214 0.000 1.312 124 G CA 0.168 45.392 45.100 0.206 0.000 0.896 124 G HN 0.886 nan 8.290 nan 0.000 0.574 125 D N 0.745 121.284 120.400 0.233 0.000 2.688 125 D HA 0.444 5.090 4.640 0.009 0.000 0.228 125 D C -0.538 175.897 176.300 0.224 0.000 1.116 125 D CA 0.717 54.822 54.000 0.175 0.000 1.023 125 D CB 0.010 40.887 40.800 0.127 0.000 1.100 125 D HN 0.283 nan 8.370 nan 0.000 0.487 126 F N 1.216 121.146 119.950 -0.033 0.000 2.596 126 F HA 0.271 4.802 4.527 0.007 0.000 0.311 126 F C -1.010 174.723 175.800 -0.110 0.000 1.116 126 F CA -1.159 56.738 58.000 -0.171 0.000 0.957 126 F CB 1.998 40.850 39.000 -0.247 0.000 1.250 126 F HN -0.254 nan 8.300 nan 0.000 0.444 127 K N 7.131 127.171 120.400 -0.600 0.000 2.483 127 K HA 0.488 4.813 4.320 0.009 0.000 0.256 127 K C -1.122 175.109 176.600 -0.615 0.000 0.961 127 K CA -0.606 55.425 56.287 -0.427 0.000 0.873 127 K CB 0.742 33.077 32.500 -0.275 0.000 1.107 127 K HN 0.552 nan 8.250 nan 0.000 0.432 128 I N 4.813 125.155 120.570 -0.380 0.000 2.668 128 I HA -0.036 4.140 4.170 0.009 0.000 0.285 128 I C 0.946 176.928 176.117 -0.224 0.000 1.168 128 I CA 0.400 61.530 61.300 -0.283 0.000 1.424 128 I CB 0.851 38.795 38.000 -0.093 0.000 1.377 128 I HN 0.741 nan 8.210 nan 0.000 0.560 129 K N 3.804 124.075 120.400 -0.214 0.000 2.399 129 K HA 0.190 4.516 4.320 0.009 0.000 0.196 129 K C -0.070 176.472 176.600 -0.097 0.000 1.117 129 K CA 0.392 56.590 56.287 -0.148 0.000 0.965 129 K CB 0.552 32.959 32.500 -0.155 0.000 0.983 129 K HN 0.697 nan 8.250 nan 0.000 0.531 130 C N 0.030 119.275 119.300 -0.092 0.000 3.283 130 C HA 0.541 5.007 4.460 0.009 0.000 0.359 130 C C -1.831 173.104 174.990 -0.092 0.000 1.160 130 C CA -0.609 58.364 59.018 -0.075 0.000 1.232 130 C CB 1.082 28.784 27.740 -0.063 0.000 1.571 130 C HN -0.004 nan 8.230 nan 0.000 0.522 131 V N 3.820 123.658 119.914 -0.126 0.000 2.569 131 V HA 0.860 4.986 4.120 0.009 0.000 0.301 131 V C 0.187 176.070 176.094 -0.353 0.000 1.044 131 V CA 0.005 62.157 62.300 -0.246 0.000 0.874 131 V CB 1.359 33.030 31.823 -0.254 0.000 1.002 131 V HN 1.309 nan 8.190 nan 0.000 0.424 132 A N 4.228 126.802 122.820 -0.410 0.000 2.365 132 A HA 0.950 5.275 4.320 0.009 0.000 0.318 132 A C -1.242 176.064 177.584 -0.462 0.000 1.091 132 A CA -0.426 51.416 52.037 -0.324 0.000 0.763 132 A CB 1.153 20.080 19.000 -0.120 0.000 1.248 132 A HN 0.665 nan 8.150 nan 0.000 0.442 133 F N 1.709 121.666 119.950 0.012 0.000 2.307 133 F HA 0.363 4.896 4.527 0.010 0.000 0.369 133 F C 0.635 176.445 175.800 0.015 0.000 1.076 133 F CA -0.093 57.918 58.000 0.017 0.000 1.149 133 F CB 1.057 40.069 39.000 0.020 0.000 1.410 133 F HN 0.637 nan 8.300 nan 0.000 0.481 134 E N 0.000 120.273 120.200 0.121 0.000 2.725 134 E HA 0.000 4.355 4.350 0.009 0.000 0.291 134 E CA 0.000 56.448 56.400 0.080 0.000 0.976 134 E CB 0.000 29.721 29.700 0.035 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440