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 3jr2_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFWP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.754 174.700 0.090 0.000 1.109 2 T CA 0.000 62.147 62.100 0.079 0.000 1.349 2 T CB 0.000 68.910 68.868 0.071 0.000 0.612 3 K N 2.471 122.907 120.400 0.061 0.000 2.164 3 K HA 0.709 5.028 4.320 -0.002 0.000 0.258 3 K C -2.642 173.912 176.600 -0.075 0.000 0.951 3 K CA -2.277 54.039 56.287 0.049 0.000 0.844 3 K CB 1.495 34.047 32.500 0.088 0.000 1.099 3 K HN 0.202 nan 8.250 nan 0.000 0.435 7 Q N 5.627 125.475 119.800 0.080 0.000 2.340 7 Q HA 0.719 5.058 4.340 -0.002 0.000 0.268 7 Q C -1.605 174.425 176.000 0.050 0.000 1.031 7 Q CA -0.622 55.213 55.803 0.053 0.000 0.804 7 Q CB 3.164 31.941 28.738 0.065 0.000 1.286 7 Q HN 0.711 nan 8.270 nan 0.000 0.448 8 I N 2.775 123.353 120.570 0.013 0.000 2.354 8 I HA 0.588 4.757 4.170 -0.002 0.000 0.292 8 I C -0.921 175.195 176.117 -0.003 0.000 0.989 8 I CA -0.558 60.745 61.300 0.006 0.000 1.188 8 I CB 1.229 39.210 38.000 -0.031 0.000 1.342 8 I HN 0.799 nan 8.210 nan 0.000 0.457 9 A N 8.575 131.406 122.820 0.019 0.000 2.260 9 A HA 0.514 4.832 4.320 -0.002 0.000 0.312 9 A C -0.573 177.015 177.584 0.007 0.000 1.321 9 A CA -0.537 51.511 52.037 0.018 0.000 0.928 9 A CB 0.041 19.067 19.000 0.042 0.000 1.158 9 A HN 0.748 nan 8.150 nan 0.000 0.542 10 L N 2.980 124.196 121.223 -0.012 0.000 2.295 10 L HA 0.263 4.601 4.340 -0.002 0.000 0.288 10 L C -0.179 176.689 176.870 -0.003 0.000 1.079 10 L CA -0.222 54.610 54.840 -0.014 0.000 0.830 10 L CB 0.658 42.698 42.059 -0.032 0.000 1.200 10 L HN 0.613 nan 8.230 nan 0.000 0.438 11 D N 2.023 122.429 120.400 0.010 0.000 2.593 11 D HA 0.107 4.745 4.640 -0.002 0.000 0.241 11 D C 0.293 176.604 176.300 0.019 0.000 1.257 11 D CA -0.185 53.825 54.000 0.018 0.000 0.828 11 D CB 0.578 41.396 40.800 0.030 0.000 1.049 11 D HN 0.490 nan 8.370 nan 0.000 0.490 12 Q N -0.127 119.680 119.800 0.012 0.000 2.421 12 Q HA 0.130 4.469 4.340 -0.002 0.000 0.255 12 Q C 1.471 177.481 176.000 0.016 0.000 1.013 12 Q CA 0.350 56.161 55.803 0.013 0.000 0.895 12 Q CB 0.700 29.443 28.738 0.008 0.000 1.271 12 Q HN 0.054 nan 8.270 nan 0.000 0.460 13 T N -2.321 112.244 114.554 0.018 0.000 3.122 13 T HA 0.159 4.508 4.350 -0.002 0.000 0.250 13 T C 0.056 174.767 174.700 0.018 0.000 1.067 13 T CA -0.322 61.791 62.100 0.021 0.000 0.966 13 T CB -0.448 68.432 68.868 0.021 0.000 1.002 13 T HN 0.655 nan 8.240 nan 0.000 0.542 14 N N -0.110 118.598 118.700 0.013 0.000 2.396 14 N HA 0.218 4.956 4.740 -0.002 0.000 0.275 14 N C 0.062 175.575 175.510 0.007 0.000 1.218 14 N CA -0.799 52.257 53.050 0.010 0.000 0.812 14 N CB 1.851 40.343 38.487 0.009 0.000 1.592 14 N HN -0.051 nan 8.380 nan 0.000 0.480 15 L N 1.602 122.828 121.223 0.005 0.000 2.109 15 L HA 0.016 4.354 4.340 -0.002 0.000 0.207 15 L C 2.078 178.950 176.870 0.004 0.000 1.086 15 L CA 2.062 56.903 54.840 0.002 0.000 0.760 15 L CB -1.002 41.058 42.059 0.000 0.000 0.910 15 L HN 0.794 nan 8.230 nan 0.000 0.437 16 T N -0.186 114.370 114.554 0.004 0.000 2.635 16 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 16 T C 1.469 176.172 174.700 0.006 0.000 1.040 16 T CA 1.850 63.953 62.100 0.005 0.000 1.156 16 T CB -0.400 68.471 68.868 0.004 0.000 0.863 16 T HN 0.370 nan 8.240 nan 0.000 0.430 17 D N 1.118 121.522 120.400 0.006 0.000 2.144 17 D HA -0.009 4.629 4.640 -0.002 0.000 0.199 17 D C 2.298 178.600 176.300 0.003 0.000 0.984 17 D CA 1.228 55.232 54.000 0.006 0.000 0.834 17 D CB -0.509 40.296 40.800 0.007 0.000 0.955 17 D HN 0.434 nan 8.370 nan 0.000 0.465 18 A N 0.332 123.153 122.820 0.001 0.000 1.930 18 A HA -0.087 4.231 4.320 -0.002 0.000 0.217 18 A C 2.469 180.052 177.584 -0.003 0.000 1.175 18 A CA 0.866 52.900 52.037 -0.005 0.000 0.627 18 A CB -0.574 18.422 19.000 -0.007 0.000 0.815 18 A HN 0.146 nan 8.150 nan 0.000 0.443 19 V N -0.263 119.657 119.914 0.009 0.000 2.427 19 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 19 V C 3.019 179.130 176.094 0.027 0.000 1.051 19 V CA 1.757 64.073 62.300 0.026 0.000 1.048 19 V CB -0.942 30.893 31.823 0.020 0.000 0.666 19 V HN 0.607 nan 8.190 nan 0.000 0.456 20 A N -0.251 122.577 122.820 0.013 0.000 1.877 20 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 20 A C 2.380 179.962 177.584 -0.002 0.000 1.186 20 A CA 2.075 54.118 52.037 0.009 0.000 0.620 20 A CB -0.678 18.327 19.000 0.008 0.000 0.822 20 A HN 0.320 nan 8.150 nan 0.000 0.443 21 V N -0.043 119.863 119.914 -0.012 0.000 2.295 21 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 21 V C 3.082 179.126 176.094 -0.084 0.000 1.049 21 V CA 1.971 64.251 62.300 -0.033 0.000 1.024 21 V CB -1.324 30.485 31.823 -0.024 0.000 0.648 21 V HN 0.619 nan 8.190 nan 0.000 0.447 22 A N -0.614 122.149 122.820 -0.096 0.000 1.908 22 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 22 A C 2.566 180.014 177.584 -0.227 0.000 1.181 22 A CA 2.420 54.326 52.037 -0.219 0.000 0.627 22 A CB -0.891 18.008 19.000 -0.167 0.000 0.818 22 A HN 0.492 nan 8.150 nan 0.000 0.445 23 S N 0.000 115.696 115.700 -0.006 0.000 2.368 23 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 23 S C 1.880 176.458 174.600 -0.037 0.000 1.030 23 S CA 1.671 59.899 58.200 0.046 0.000 0.999 23 S CB -0.560 62.673 63.200 0.056 0.000 0.844 23 S HN 0.666 nan 8.310 nan 0.000 0.459 24 N N 1.029 119.696 118.700 -0.055 0.000 2.270 24 N HA -0.048 4.691 4.740 -0.002 0.000 0.181 24 N C 1.650 177.077 175.510 -0.139 0.000 1.016 24 N CA 1.541 54.567 53.050 -0.039 0.000 0.870 24 N CB -0.375 38.116 38.487 0.006 0.000 0.979 24 N HN 0.575 nan 8.380 nan 0.000 0.431 25 V N -2.521 117.202 119.914 -0.317 0.000 3.650 25 V HA 0.430 4.548 4.120 -0.002 0.000 0.271 25 V C 2.012 177.623 176.094 -0.805 0.000 1.281 25 V CA 0.642 62.479 62.300 -0.771 0.000 1.120 25 V CB -0.323 31.188 31.823 -0.521 0.000 0.856 25 V HN 0.077 nan 8.190 nan 0.000 0.443 26 A N 2.373 124.902 122.820 -0.485 0.000 1.892 26 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 26 A C 2.561 180.091 177.584 -0.091 0.000 1.188 26 A CA 2.795 54.596 52.037 -0.394 0.000 0.631 26 A CB -1.164 17.610 19.000 -0.376 0.000 0.822 26 A HN 1.095 nan 8.150 nan 0.000 0.447 27 S N -0.997 114.640 115.700 -0.105 0.000 2.469 27 S HA -0.145 4.323 4.470 -0.002 0.000 0.238 27 S C 1.278 175.928 174.600 0.083 0.000 0.998 27 S CA 1.276 59.492 58.200 0.027 0.000 0.957 27 S CB -0.621 62.623 63.200 0.074 0.000 0.764 27 S HN 1.061 nan 8.310 nan 0.000 0.514 28 Y N 0.341 120.668 120.300 0.045 0.000 2.626 28 Y HA 0.669 5.217 4.550 -0.002 0.000 0.248 28 Y C -0.082 175.838 175.900 0.033 0.000 1.147 28 Y CA -1.092 57.025 58.100 0.029 0.000 1.219 28 Y CB -0.350 38.120 38.460 0.018 0.000 1.279 28 Y HN 0.233 nan 8.280 nan 0.000 0.541 29 V N -2.423 117.478 119.914 -0.021 0.000 2.715 29 V HA 0.529 4.648 4.120 -0.002 0.000 0.310 29 V C -0.004 176.130 176.094 0.067 0.000 1.054 29 V CA -0.557 61.763 62.300 0.033 0.000 0.928 29 V CB 2.345 34.130 31.823 -0.063 0.000 1.007 29 V HN 0.105 nan 8.190 nan 0.000 0.437 30 D N 1.800 122.220 120.400 0.032 0.000 2.240 30 D HA 0.151 4.790 4.640 -0.002 0.000 0.206 30 D C 0.379 176.662 176.300 -0.028 0.000 0.963 30 D CA 1.190 55.166 54.000 -0.040 0.000 0.863 30 D CB 1.013 41.793 40.800 -0.034 0.000 0.973 30 D HN 0.449 nan 8.370 nan 0.000 0.501 31 V N 1.741 121.654 119.914 -0.002 0.000 2.638 31 V HA 0.363 4.481 4.120 -0.002 0.000 0.306 31 V C -0.265 175.796 176.094 -0.055 0.000 1.052 31 V CA -0.713 61.540 62.300 -0.078 0.000 0.885 31 V CB 2.663 34.412 31.823 -0.123 0.000 0.999 31 V HN -0.102 nan 8.190 nan 0.000 0.424 32 I N 3.836 124.348 120.570 -0.097 0.000 2.354 32 I HA 0.483 4.652 4.170 -0.002 0.000 0.292 32 I C -0.025 176.035 176.117 -0.095 0.000 0.989 32 I CA -0.240 60.978 61.300 -0.137 0.000 1.188 32 I CB 1.655 39.508 38.000 -0.244 0.000 1.342 32 I HN 0.699 nan 8.210 nan 0.000 0.457 33 E N 6.352 126.513 120.200 -0.064 0.000 2.176 33 E HA 0.371 4.720 4.350 -0.002 0.000 0.267 33 E C -1.369 175.207 176.600 -0.040 0.000 0.893 33 E CA -0.733 55.646 56.400 -0.036 0.000 0.761 33 E CB 1.992 31.692 29.700 -0.000 0.000 1.133 33 E HN 0.349 nan 8.360 nan 0.000 0.409 34 V N 4.753 124.639 119.914 -0.045 0.000 2.370 34 V HA 0.224 4.343 4.120 -0.002 0.000 0.257 34 V C 1.004 177.066 176.094 -0.054 0.000 1.064 34 V CA 0.080 62.350 62.300 -0.051 0.000 0.975 34 V CB 0.378 32.163 31.823 -0.063 0.000 1.067 34 V HN 0.744 nan 8.190 nan 0.000 0.485 35 G N 3.702 112.480 108.800 -0.037 0.000 2.636 35 G HA2 0.221 4.180 3.960 -0.002 0.000 0.246 35 G HA3 0.221 4.180 3.960 -0.002 0.000 0.246 35 G C 1.075 175.939 174.900 -0.060 0.000 1.216 35 G CA 0.160 45.243 45.100 -0.029 0.000 0.854 35 G HN 0.647 nan 8.290 nan 0.000 0.572 36 T N 1.347 115.863 114.554 -0.063 0.000 2.759 36 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 36 T C 2.429 177.112 174.700 -0.028 0.000 1.042 36 T CA 1.429 63.462 62.100 -0.112 0.000 1.140 36 T CB -0.203 68.632 68.868 -0.055 0.000 0.864 36 T HN 0.397 nan 8.240 nan 0.000 0.455 37 I N 0.471 121.066 120.570 0.041 0.000 2.179 37 I HA -0.129 4.039 4.170 -0.002 0.000 0.242 37 I C 2.300 178.452 176.117 0.059 0.000 1.088 37 I CA 0.835 62.187 61.300 0.086 0.000 1.357 37 I CB -0.355 37.680 38.000 0.059 0.000 1.051 37 I HN 0.158 nan 8.210 nan 0.000 0.409 38 L N 1.097 122.327 121.223 0.011 0.000 2.056 38 L HA -0.098 4.240 4.340 -0.002 0.000 0.207 38 L C 2.544 179.399 176.870 -0.025 0.000 1.078 38 L CA 2.026 56.864 54.840 -0.002 0.000 0.749 38 L CB -0.881 41.169 42.059 -0.016 0.000 0.901 38 L HN 0.187 nan 8.230 nan 0.000 0.433 39 A N -0.777 121.989 122.820 -0.090 0.000 1.883 39 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 39 A C 2.085 179.577 177.584 -0.154 0.000 1.186 39 A CA 2.144 54.073 52.037 -0.179 0.000 0.624 39 A CB -1.107 17.694 19.000 -0.331 0.000 0.822 39 A HN 0.454 nan 8.150 nan 0.000 0.444 40 F N -0.095 119.836 119.950 -0.031 0.000 2.325 40 F HA 0.076 4.602 4.527 -0.002 0.000 0.299 40 F C 2.690 178.475 175.800 -0.024 0.000 1.090 40 F CA 0.287 58.269 58.000 -0.030 0.000 1.392 40 F CB -0.623 38.357 39.000 -0.033 0.000 1.053 40 F HN 0.264 nan 8.300 nan 0.000 0.521 41 A N -0.434 122.476 122.820 0.149 0.000 1.873 41 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 41 A C 2.062 179.679 177.584 0.055 0.000 1.186 41 A CA 1.790 53.877 52.037 0.083 0.000 0.616 41 A CB -0.252 18.780 19.000 0.052 0.000 0.823 41 A HN 0.275 nan 8.150 nan 0.000 0.442 42 E N -1.963 118.257 120.200 0.034 0.000 2.485 42 E HA 0.323 4.671 4.350 -0.002 0.000 0.213 42 E C 0.993 177.595 176.600 0.004 0.000 0.923 42 E CA 0.628 57.036 56.400 0.014 0.000 1.054 42 E CB 0.494 30.195 29.700 0.002 0.000 1.077 42 E HN 0.712 nan 8.360 nan 0.000 0.509 46 A N 0.890 123.697 122.820 -0.022 0.000 1.933 46 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 46 A C 1.890 179.463 177.584 -0.019 0.000 1.175 46 A CA 2.094 54.119 52.037 -0.020 0.000 0.628 46 A CB -0.597 18.386 19.000 -0.029 0.000 0.814 46 A HN 0.070 nan 8.150 nan 0.000 0.444 47 V N 0.659 120.556 119.914 -0.029 0.000 2.323 47 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 47 V C 2.994 179.085 176.094 -0.005 0.000 1.041 47 V CA 2.252 64.537 62.300 -0.025 0.000 1.025 47 V CB -0.853 30.944 31.823 -0.044 0.000 0.656 47 V HN 0.799 nan 8.190 nan 0.000 0.451 48 S N -0.388 115.309 115.700 -0.004 0.000 2.383 48 S HA -0.207 4.261 4.470 -0.002 0.000 0.227 48 S C 1.927 176.541 174.600 0.024 0.000 1.026 48 S CA 1.881 60.086 58.200 0.008 0.000 0.981 48 S CB -0.780 62.418 63.200 -0.004 0.000 0.818 48 S HN 0.558 nan 8.310 nan 0.000 0.472 49 T N 2.855 117.417 114.554 0.014 0.000 2.737 49 T HA 0.135 4.484 4.350 -0.002 0.000 0.265 49 T C 1.710 176.437 174.700 0.046 0.000 1.038 49 T CA 1.444 63.561 62.100 0.029 0.000 1.144 49 T CB -0.476 68.399 68.868 0.011 0.000 0.866 49 T HN 0.304 nan 8.240 nan 0.000 0.434 50 L N 0.491 121.735 121.223 0.034 0.000 2.217 50 L HA 0.040 4.379 4.340 -0.002 0.000 0.211 50 L C 2.748 179.646 176.870 0.047 0.000 1.107 50 L CA 0.730 55.605 54.840 0.059 0.000 0.783 50 L CB -0.320 41.770 42.059 0.052 0.000 0.919 50 L HN 0.111 nan 8.230 nan 0.000 0.442 51 R N -0.052 120.471 120.500 0.038 0.000 2.073 51 R HA -0.253 4.086 4.340 -0.002 0.000 0.234 51 R C 2.355 178.670 176.300 0.026 0.000 1.134 51 R CA 2.008 58.130 56.100 0.036 0.000 0.952 51 R CB -0.552 29.772 30.300 0.041 0.000 0.850 51 R HN 0.401 nan 8.270 nan 0.000 0.433 52 H N -0.000 119.038 119.070 -0.053 0.000 2.357 52 H HA 0.054 4.608 4.556 -0.002 0.000 0.301 52 H C 1.329 176.574 175.328 -0.139 0.000 1.082 52 H CA 2.114 58.119 56.048 -0.073 0.000 1.342 52 H CB -0.193 29.531 29.762 -0.064 0.000 1.389 52 H HN 0.287 nan 8.280 nan 0.000 0.511 53 N N 0.024 118.539 118.700 -0.309 0.000 2.309 53 N HA -0.098 4.641 4.740 -0.002 0.000 0.182 53 N C -0.152 174.814 175.510 -0.906 0.000 1.018 53 N CA 1.019 53.701 53.050 -0.614 0.000 0.876 53 N CB 0.115 38.236 38.487 -0.609 0.000 0.972 53 N HN 0.529 nan 8.380 nan 0.000 0.434 54 H N -1.246 117.749 119.070 -0.125 0.000 2.514 54 H HA 0.207 4.762 4.556 -0.002 0.000 0.226 54 H C -1.758 173.568 175.328 -0.002 0.000 1.421 54 H CA -1.240 54.760 56.048 -0.079 0.000 1.394 54 H CB 1.407 31.033 29.762 -0.227 0.000 1.701 54 H HN 0.132 nan 8.280 nan 0.000 0.515 55 P HA -0.058 nan 4.420 nan 0.000 0.223 55 P C 0.928 178.247 177.300 0.033 0.000 1.151 55 P CA 0.751 63.857 63.100 0.010 0.000 0.787 55 P CB 0.731 32.406 31.700 -0.042 0.000 0.788 56 N N -1.280 117.459 118.700 0.065 0.000 2.373 56 N HA -0.016 4.723 4.740 -0.002 0.000 0.181 56 N C 0.375 175.844 175.510 -0.068 0.000 1.082 56 N CA 0.321 53.363 53.050 -0.013 0.000 0.885 56 N CB -0.345 38.106 38.487 -0.059 0.000 0.977 56 N HN 0.341 nan 8.380 nan 0.000 0.462 57 H N 0.310 119.344 119.070 -0.061 0.000 2.615 57 H HA 0.282 4.837 4.556 -0.002 0.000 0.363 57 H C 0.518 175.742 175.328 -0.173 0.000 1.148 57 H CA -0.183 55.797 56.048 -0.114 0.000 1.401 57 H CB 1.074 30.766 29.762 -0.117 0.000 1.461 57 H HN -0.070 nan 8.280 nan 0.000 0.588 58 I N 2.691 123.160 120.570 -0.169 0.000 2.533 58 I HA -0.038 4.131 4.170 -0.002 0.000 0.284 58 I C -0.358 175.578 176.117 -0.301 0.000 1.109 58 I CA 0.009 61.071 61.300 -0.398 0.000 1.412 58 I CB 0.244 37.780 38.000 -0.773 0.000 1.396 58 I HN 0.160 nan 8.210 nan 0.000 0.543 59 L N 8.649 129.715 121.223 -0.263 0.000 2.313 59 L HA 0.520 4.859 4.340 -0.002 0.000 0.283 59 L C -0.508 176.285 176.870 -0.129 0.000 1.013 59 L CA -0.313 54.438 54.840 -0.148 0.000 0.816 59 L CB 1.556 43.577 42.059 -0.064 0.000 1.236 59 L HN 0.261 nan 8.230 nan 0.000 0.419 60 V N 4.244 124.113 119.914 -0.076 0.000 2.483 60 V HA 0.381 4.500 4.120 -0.002 0.000 0.295 60 V C -0.387 175.696 176.094 -0.018 0.000 1.035 60 V CA -0.652 61.658 62.300 0.018 0.000 0.896 60 V CB 1.594 33.467 31.823 0.083 0.000 0.986 60 V HN 0.910 nan 8.190 nan 0.000 0.447 61 C N 4.796 124.074 119.300 -0.037 0.000 2.271 61 C HA 0.588 5.046 4.460 -0.002 0.000 0.323 61 C C -0.067 174.860 174.990 -0.105 0.000 1.245 61 C CA -0.494 58.466 59.018 -0.096 0.000 1.548 61 C CB -0.187 27.464 27.740 -0.150 0.000 2.214 61 C HN 1.006 nan 8.230 nan 0.000 0.477 65 T N 0.987 115.481 114.554 -0.101 0.000 2.822 65 T HA -0.032 4.317 4.350 -0.002 0.000 0.288 65 T C 1.138 175.808 174.700 -0.050 0.000 0.991 65 T CA 0.810 62.865 62.100 -0.074 0.000 1.176 65 T CB 0.776 69.597 68.868 -0.079 0.000 0.951 65 T HN 0.162 nan 8.240 nan 0.000 0.526 66 T N 1.894 116.434 114.554 -0.024 0.000 2.969 66 T HA 0.187 4.535 4.350 -0.002 0.000 0.250 66 T C 0.309 175.020 174.700 0.018 0.000 1.021 66 T CA -0.034 62.064 62.100 -0.003 0.000 1.003 66 T CB 0.322 69.189 68.868 -0.003 0.000 1.040 66 T HN 0.613 nan 8.240 nan 0.000 0.492 67 D N -1.544 118.864 120.400 0.012 0.000 2.671 67 D HA 0.440 5.079 4.640 -0.002 0.000 0.273 67 D C 0.154 176.458 176.300 0.008 0.000 1.264 67 D CA 0.565 54.575 54.000 0.017 0.000 0.788 67 D CB 1.205 42.014 40.800 0.016 0.000 1.324 67 D HN 0.178 nan 8.370 nan 0.000 0.424 68 G N -0.047 108.758 108.800 0.008 0.000 2.221 68 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.265 68 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.265 68 G C 0.989 175.890 174.900 0.001 0.000 1.041 68 G CA 1.098 46.201 45.100 0.004 0.000 0.807 68 G HN 0.710 nan 8.290 nan 0.000 0.502 69 G N 0.140 108.944 108.800 0.007 0.000 2.402 69 G HA2 0.202 4.161 3.960 -0.002 0.000 0.216 69 G HA3 0.202 4.161 3.960 -0.002 0.000 0.216 69 G C 2.005 176.914 174.900 0.016 0.000 1.162 69 G CA 2.220 47.323 45.100 0.005 0.000 0.777 69 G HN 1.570 nan 8.290 nan 0.000 0.539 70 A N 0.674 123.509 122.820 0.026 0.000 1.908 70 A HA -0.013 4.305 4.320 -0.002 0.000 0.218 70 A C 2.399 180.001 177.584 0.031 0.000 1.181 70 A CA 1.504 53.563 52.037 0.036 0.000 0.627 70 A CB -0.335 18.684 19.000 0.031 0.000 0.818 70 A HN 0.395 nan 8.150 nan 0.000 0.445 71 I N -0.858 119.721 120.570 0.015 0.000 2.339 71 I HA -0.138 4.030 4.170 -0.002 0.000 0.245 71 I C 2.335 178.448 176.117 -0.008 0.000 1.096 71 I CA 0.691 61.996 61.300 0.008 0.000 1.408 71 I CB -0.260 37.743 38.000 0.005 0.000 1.092 71 I HN 0.243 nan 8.210 nan 0.000 0.423 72 L N -0.050 121.158 121.223 -0.025 0.000 2.083 72 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 72 L C 2.666 179.474 176.870 -0.103 0.000 1.083 72 L CA 1.208 56.010 54.840 -0.063 0.000 0.752 72 L CB -0.519 41.496 42.059 -0.073 0.000 0.899 72 L HN 0.200 nan 8.230 nan 0.000 0.433 73 S N -0.897 114.756 115.700 -0.078 0.000 2.356 73 S HA -0.140 4.329 4.470 -0.002 0.000 0.223 73 S C 1.301 175.884 174.600 -0.029 0.000 1.032 73 S CA 0.652 58.778 58.200 -0.124 0.000 1.005 73 S CB -0.205 63.029 63.200 0.056 0.000 0.867 73 S HN 0.305 nan 8.310 nan 0.000 0.449 77 F N 1.852 121.802 119.950 0.000 0.000 2.163 77 F HA 0.057 4.582 4.527 -0.002 0.000 0.297 77 F C 2.221 178.023 175.800 0.003 0.000 1.094 77 F CA 1.800 59.805 58.000 0.008 0.000 1.290 77 F CB -0.445 38.563 39.000 0.014 0.000 1.017 77 F HN 0.355 nan 8.300 nan 0.000 0.483 78 E N 0.020 120.327 120.200 0.179 0.000 2.160 78 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 78 E C 2.316 178.952 176.600 0.061 0.000 0.991 78 E CA 1.024 57.481 56.400 0.096 0.000 0.810 78 E CB -0.331 29.406 29.700 0.062 0.000 0.742 78 E HN 0.347 nan 8.360 nan 0.000 0.466 79 A N 0.037 122.881 122.820 0.040 0.000 2.067 79 A HA 0.054 4.373 4.320 -0.002 0.000 0.219 79 A C 1.875 179.478 177.584 0.031 0.000 1.158 79 A CA 1.398 53.446 52.037 0.017 0.000 0.661 79 A CB -0.162 18.830 19.000 -0.013 0.000 0.801 79 A HN 0.400 nan 8.150 nan 0.000 0.452 80 G N -2.967 105.870 108.800 0.061 0.000 2.227 80 G HA2 0.250 4.209 3.960 -0.002 0.000 0.168 80 G HA3 0.250 4.209 3.960 -0.002 0.000 0.168 80 G C 0.363 175.312 174.900 0.083 0.000 1.006 80 G CA 0.046 45.187 45.100 0.068 0.000 0.684 80 G HN 1.420 nan 8.290 nan 0.000 0.489 81 A N 0.522 123.395 122.820 0.087 0.000 2.531 81 A HA 0.486 4.805 4.320 -0.002 0.000 0.236 81 A C 1.190 178.932 177.584 0.263 0.000 1.062 81 A CA 1.110 53.207 52.037 0.100 0.000 0.760 81 A CB 0.287 19.273 19.000 -0.024 0.000 0.995 81 A HN 0.214 nan 8.150 nan 0.000 0.501 82 D N 0.505 120.995 120.400 0.151 0.000 2.201 82 D HA 0.013 4.652 4.640 -0.002 0.000 0.209 82 D C -0.338 176.272 176.300 0.516 0.000 0.961 82 D CA 1.117 55.224 54.000 0.178 0.000 0.861 82 D CB 0.141 40.843 40.800 -0.163 0.000 0.997 82 D HN 0.642 nan 8.370 nan 0.000 0.486 83 W N 1.264 122.671 121.300 0.179 0.000 2.785 83 W HA 0.500 5.160 4.660 -0.001 0.000 0.333 83 W C 0.039 176.565 176.519 0.012 0.000 1.062 83 W CA -1.482 55.947 57.345 0.139 0.000 1.233 83 W CB 0.617 30.106 29.460 0.047 0.000 1.413 83 W HN -0.239 nan 8.180 nan 0.000 0.489 84 I N -0.131 120.537 120.570 0.164 0.000 2.892 84 I HA 0.857 5.026 4.170 -0.002 0.000 0.306 84 I C 0.099 176.186 176.117 -0.051 0.000 1.078 84 I CA -0.950 60.305 61.300 -0.075 0.000 1.032 84 I CB 2.343 40.136 38.000 -0.346 0.000 1.229 84 I HN 0.281 nan 8.210 nan 0.000 0.435 85 T N 1.458 115.959 114.554 -0.089 0.000 2.895 85 T HA 0.773 5.121 4.350 -0.002 0.000 0.283 85 T C -0.527 174.097 174.700 -0.126 0.000 1.014 85 T CA -0.653 61.387 62.100 -0.101 0.000 1.037 85 T CB 1.712 70.533 68.868 -0.077 0.000 1.006 85 T HN 0.517 nan 8.240 nan 0.000 0.468 86 V N 2.209 122.031 119.914 -0.153 0.000 2.638 86 V HA 0.546 4.664 4.120 -0.002 0.000 0.306 86 V C 0.438 176.422 176.094 -0.184 0.000 1.052 86 V CA -1.019 61.188 62.300 -0.155 0.000 0.885 86 V CB 1.896 33.623 31.823 -0.160 0.000 0.999 86 V HN 1.147 nan 8.190 nan 0.000 0.424 87 S N 3.110 118.732 115.700 -0.129 0.000 2.562 87 S HA 0.345 4.814 4.470 -0.002 0.000 0.281 87 S C 1.510 176.035 174.600 -0.124 0.000 1.333 87 S CA 0.212 58.353 58.200 -0.099 0.000 1.052 87 S CB 1.301 64.464 63.200 -0.061 0.000 0.884 87 S HN 1.135 nan 8.310 nan 0.000 0.506 88 A N 4.398 127.146 122.820 -0.121 0.000 2.076 88 A HA 0.045 4.363 4.320 -0.002 0.000 0.220 88 A C 2.130 179.817 177.584 0.171 0.000 1.160 88 A CA 1.762 53.788 52.037 -0.017 0.000 0.653 88 A CB -0.984 18.093 19.000 0.128 0.000 0.801 88 A HN 1.189 nan 8.150 nan 0.000 0.455 89 A N -0.697 122.196 122.820 0.121 0.000 2.208 89 A HA 0.559 4.877 4.320 -0.002 0.000 0.209 89 A C 1.329 178.976 177.584 0.105 0.000 1.161 89 A CA 0.663 52.777 52.037 0.129 0.000 0.782 89 A CB -0.782 18.279 19.000 0.102 0.000 0.816 89 A HN 0.981 nan 8.150 nan 0.000 0.477 90 A N 0.276 123.139 122.820 0.073 0.000 2.483 90 A HA 0.310 4.628 4.320 -0.002 0.000 0.238 90 A C 0.474 178.143 177.584 0.141 0.000 1.070 90 A CA -0.255 51.833 52.037 0.084 0.000 0.770 90 A CB -0.270 18.751 19.000 0.035 0.000 1.008 90 A HN 0.561 nan 8.150 nan 0.000 0.497 91 H N 1.418 120.526 119.070 0.064 0.000 2.852 91 H HA 0.018 4.572 4.556 -0.002 0.000 0.362 91 H C 1.087 176.468 175.328 0.088 0.000 1.122 91 H CA 0.424 56.518 56.048 0.076 0.000 1.419 91 H CB 0.628 30.422 29.762 0.054 0.000 1.401 91 H HN 0.611 nan 8.280 nan 0.000 0.609 92 I N 4.233 124.677 120.570 -0.210 0.000 2.423 92 I HA -0.225 3.944 4.170 -0.002 0.000 0.254 92 I C 2.291 178.494 176.117 0.143 0.000 1.151 92 I CA 1.822 63.122 61.300 0.000 0.000 1.421 92 I CB -0.669 37.290 38.000 -0.068 0.000 1.079 92 I HN 0.713 nan 8.210 nan 0.000 0.431 93 A N -1.258 121.779 122.820 0.362 0.000 1.968 93 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 93 A C 2.330 180.013 177.584 0.165 0.000 1.169 93 A CA 2.077 54.273 52.037 0.265 0.000 0.638 93 A CB -1.128 18.030 19.000 0.264 0.000 0.812 93 A HN 0.426 nan 8.150 nan 0.000 0.446 94 T N 0.427 115.086 114.554 0.176 0.000 2.777 94 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 94 T C 1.779 176.524 174.700 0.074 0.000 1.040 94 T CA 1.488 63.647 62.100 0.100 0.000 1.141 94 T CB -0.395 68.527 68.868 0.091 0.000 0.868 94 T HN 0.440 nan 8.240 nan 0.000 0.444 95 I N 1.436 122.054 120.570 0.079 0.000 2.179 95 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 95 I C 2.937 179.088 176.117 0.056 0.000 1.088 95 I CA 1.166 62.492 61.300 0.043 0.000 1.357 95 I CB -0.532 37.493 38.000 0.042 0.000 1.051 95 I HN 0.179 nan 8.210 nan 0.000 0.409 96 A N 0.842 123.709 122.820 0.078 0.000 1.940 96 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 96 A C 2.549 180.170 177.584 0.062 0.000 1.176 96 A CA 1.967 54.046 52.037 0.070 0.000 0.631 96 A CB -0.822 18.223 19.000 0.076 0.000 0.814 96 A HN 0.450 nan 8.150 nan 0.000 0.446 97 A N -1.044 121.815 122.820 0.064 0.000 1.902 97 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 97 A C 2.305 179.929 177.584 0.066 0.000 1.181 97 A CA 1.643 53.714 52.037 0.058 0.000 0.623 97 A CB -1.253 17.777 19.000 0.051 0.000 0.818 97 A HN 0.605 nan 8.150 nan 0.000 0.443 98 C N -0.799 118.540 119.300 0.065 0.000 2.429 98 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 98 C C 2.702 177.769 174.990 0.128 0.000 1.262 98 C CA 1.537 60.610 59.018 0.092 0.000 1.733 98 C CB -0.805 26.964 27.740 0.049 0.000 2.010 98 C HN 0.689 nan 8.230 nan 0.000 0.483 99 K N 1.790 122.239 120.400 0.080 0.000 2.097 99 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 99 K C 2.025 178.653 176.600 0.046 0.000 1.050 99 K CA 1.539 57.863 56.287 0.062 0.000 0.938 99 K CB -0.412 32.114 32.500 0.043 0.000 0.718 99 K HN 0.486 nan 8.250 nan 0.000 0.442 100 K N -0.208 120.221 120.400 0.048 0.000 2.032 100 K HA -0.110 4.209 4.320 -0.002 0.000 0.209 100 K C 1.745 178.361 176.600 0.027 0.000 1.048 100 K CA 1.651 57.958 56.287 0.032 0.000 0.927 100 K CB -0.104 32.417 32.500 0.037 0.000 0.712 100 K HN 0.015 nan 8.250 nan 0.000 0.441 101 V N 1.284 121.237 119.914 0.065 0.000 2.343 101 V HA -0.232 3.886 4.120 -0.002 0.000 0.247 101 V C 2.461 178.534 176.094 -0.036 0.000 1.051 101 V CA 1.913 64.258 62.300 0.075 0.000 1.036 101 V CB -0.779 31.155 31.823 0.185 0.000 0.654 101 V HN 0.526 nan 8.190 nan 0.000 0.451 102 A N 0.117 122.922 122.820 -0.025 0.000 1.908 102 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 102 A C 1.962 179.374 177.584 -0.286 0.000 1.181 102 A CA 2.223 54.046 52.037 -0.356 0.000 0.627 102 A CB -0.655 18.320 19.000 -0.043 0.000 0.818 102 A HN 0.551 nan 8.150 nan 0.000 0.445 103 D N -0.956 119.369 120.400 -0.125 0.000 2.219 103 D HA -0.109 4.529 4.640 -0.002 0.000 0.205 103 D C 1.870 178.113 176.300 -0.095 0.000 0.970 103 D CA 1.252 55.198 54.000 -0.090 0.000 0.851 103 D CB -0.237 40.538 40.800 -0.042 0.000 0.943 103 D HN 0.772 nan 8.370 nan 0.000 0.488 104 E N 0.237 120.379 120.200 -0.096 0.000 2.076 104 E HA -0.047 4.302 4.350 -0.002 0.000 0.190 104 E C 1.171 177.706 176.600 -0.108 0.000 0.979 104 E CA 0.419 56.773 56.400 -0.076 0.000 0.807 104 E CB 0.166 29.842 29.700 -0.040 0.000 0.761 104 E HN 0.215 nan 8.360 nan 0.000 0.454 105 L N 1.285 122.389 121.223 -0.198 0.000 2.928 105 L HA 0.209 4.548 4.340 -0.002 0.000 0.246 105 L C 0.132 176.835 176.870 -0.278 0.000 1.239 105 L CA -0.334 54.376 54.840 -0.215 0.000 1.035 105 L CB -0.221 41.718 42.059 -0.200 0.000 1.360 105 L HN 0.136 nan 8.230 nan 0.000 0.529 106 N N 1.262 119.824 118.700 -0.230 0.000 2.740 106 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 106 N C -0.086 175.293 175.510 -0.218 0.000 1.062 106 N CA 0.867 53.818 53.050 -0.165 0.000 0.704 106 N CB -0.694 37.742 38.487 -0.085 0.000 0.968 106 N HN 0.567 nan 8.380 nan 0.000 0.547 107 G N -0.833 107.713 108.800 -0.423 0.000 2.932 107 G HA2 0.734 4.692 3.960 -0.002 0.000 0.283 107 G HA3 0.734 4.692 3.960 -0.002 0.000 0.283 107 G C -1.111 173.757 174.900 -0.054 0.000 1.336 107 G CA -0.508 44.389 45.100 -0.338 0.000 1.056 107 G HN 0.177 nan 8.290 nan 0.000 0.522 108 E N -0.507 119.826 120.200 0.223 0.000 2.343 108 E HA 0.414 4.762 4.350 -0.002 0.000 0.270 108 E C -0.818 175.863 176.600 0.136 0.000 0.895 108 E CA -0.705 55.745 56.400 0.084 0.000 0.767 108 E CB 2.592 32.213 29.700 -0.132 0.000 1.248 108 E HN 0.157 nan 8.360 nan 0.000 0.440 109 I N 1.539 122.115 120.570 0.009 0.000 2.437 109 I HA 0.245 4.413 4.170 -0.002 0.000 0.298 109 I C 0.153 176.169 176.117 -0.167 0.000 0.984 109 I CA -0.548 60.736 61.300 -0.028 0.000 1.214 109 I CB 1.049 39.035 38.000 -0.023 0.000 1.365 109 I HN 0.328 nan 8.210 nan 0.000 0.469 110 Q N 5.131 124.825 119.800 -0.177 0.000 2.330 110 Q HA 0.537 4.876 4.340 -0.002 0.000 0.269 110 Q C -0.967 174.874 176.000 -0.266 0.000 1.022 110 Q CA -0.820 54.840 55.803 -0.237 0.000 0.796 110 Q CB 3.035 31.649 28.738 -0.207 0.000 1.271 110 Q HN 0.366 nan 8.270 nan 0.000 0.450 111 I N 2.433 122.777 120.570 -0.377 0.000 2.352 111 I HA 0.126 4.295 4.170 -0.002 0.000 0.290 111 I C 0.489 176.351 176.117 -0.425 0.000 1.036 111 I CA -0.195 60.768 61.300 -0.561 0.000 1.336 111 I CB 0.811 38.150 38.000 -1.103 0.000 1.407 111 I HN 0.542 nan 8.210 nan 0.000 0.497 112 E N 6.708 126.735 120.200 -0.289 0.000 2.223 112 E HA 0.275 4.623 4.350 -0.002 0.000 0.282 112 E C -0.213 176.279 176.600 -0.180 0.000 1.046 112 E CA -0.438 55.885 56.400 -0.130 0.000 0.857 112 E CB 1.567 31.315 29.700 0.081 0.000 1.055 112 E HN 0.412 nan 8.360 nan 0.000 0.409 113 I N 4.823 125.152 120.570 -0.402 0.000 2.347 113 I HA 0.082 4.250 4.170 -0.002 0.000 0.294 113 I C -0.493 175.222 176.117 -0.670 0.000 1.090 113 I CA 0.261 61.181 61.300 -0.633 0.000 1.314 113 I CB -0.141 37.270 38.000 -0.981 0.000 1.423 113 I HN 0.359 nan 8.210 nan 0.000 0.503 114 Y N 3.727 123.932 120.300 -0.159 0.000 2.588 114 Y HA 0.696 5.245 4.550 -0.002 0.000 0.343 114 Y C 0.677 176.671 175.900 0.158 0.000 1.065 114 Y CA -0.332 57.765 58.100 -0.004 0.000 1.038 114 Y CB 2.018 40.453 38.460 -0.041 0.000 1.297 114 Y HN 0.705 nan 8.280 nan 0.000 0.467 115 G N 1.270 110.267 108.800 0.328 0.000 2.681 115 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.220 115 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.220 115 G C -0.722 174.338 174.900 0.266 0.000 1.353 115 G CA -0.397 44.859 45.100 0.261 0.000 0.872 115 G HN 0.817 nan 8.290 nan 0.000 0.557 116 N N 1.791 120.592 118.700 0.169 0.000 3.259 116 N HA 0.246 4.985 4.740 -0.002 0.000 0.308 116 N C 0.726 176.272 175.510 0.061 0.000 1.334 116 N CA -0.131 52.953 53.050 0.055 0.000 1.202 116 N CB 0.054 38.556 38.487 0.024 0.000 1.485 116 N HN 0.614 nan 8.380 nan 0.000 0.549 117 W N 1.396 122.742 121.300 0.076 0.000 2.170 117 W HA 0.266 4.926 4.660 -0.000 0.000 0.336 117 W C 0.141 176.677 176.519 0.028 0.000 1.283 117 W CA -0.525 56.878 57.345 0.096 0.000 1.224 117 W CB -0.070 29.511 29.460 0.202 0.000 1.132 117 W HN 0.013 nan 8.180 nan 0.000 0.571 121 D N 1.832 122.054 120.400 -0.296 0.000 2.117 121 D HA -0.097 4.541 4.640 -0.002 0.000 0.197 121 D C 1.712 177.215 176.300 -1.328 0.000 0.987 121 D CA 1.658 55.321 54.000 -0.561 0.000 0.829 121 D CB -0.080 40.529 40.800 -0.317 0.000 0.961 121 D HN 0.352 nan 8.370 nan 0.000 0.460 122 A N 1.215 123.315 122.820 -1.201 0.000 1.902 122 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 122 A C 2.064 179.346 177.584 -0.503 0.000 1.181 122 A CA 1.515 52.854 52.037 -1.163 0.000 0.623 122 A CB -0.411 18.358 19.000 -0.385 0.000 0.818 122 A HN 0.160 nan 8.150 nan 0.000 0.443 123 K N -0.212 119.996 120.400 -0.320 0.000 2.097 123 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 123 K C 2.251 178.767 176.600 -0.139 0.000 1.049 123 K CA 1.095 57.286 56.287 -0.160 0.000 0.933 123 K CB -0.330 32.107 32.500 -0.106 0.000 0.717 123 K HN 0.454 nan 8.250 nan 0.000 0.442 124 A N 1.095 123.780 122.820 -0.226 0.000 1.902 124 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 124 A C 1.687 179.296 177.584 0.042 0.000 1.181 124 A CA 1.160 53.132 52.037 -0.108 0.000 0.623 124 A CB -0.710 18.214 19.000 -0.127 0.000 0.818 124 A HN 0.362 nan 8.150 nan 0.000 0.443 125 W N -0.043 121.259 121.300 0.002 0.000 2.355 125 W HA -0.093 4.567 4.660 -0.000 0.000 0.309 125 W C 2.250 178.762 176.519 -0.013 0.000 1.206 125 W CA 0.913 58.252 57.345 -0.011 0.000 1.284 125 W CB -1.614 27.831 29.460 -0.024 0.000 1.145 125 W HN 0.171 nan 8.180 nan 0.000 0.502 126 V N 0.713 120.733 119.914 0.177 0.000 2.343 126 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 126 V C 2.029 178.161 176.094 0.063 0.000 1.051 126 V CA 2.395 64.753 62.300 0.096 0.000 1.036 126 V CB -1.006 30.850 31.823 0.055 0.000 0.654 126 V HN -0.004 nan 8.190 nan 0.000 0.451 127 D N 0.065 120.493 120.400 0.048 0.000 2.218 127 D HA -0.126 4.513 4.640 -0.002 0.000 0.204 127 D C 1.842 178.169 176.300 0.046 0.000 0.976 127 D CA 1.059 55.079 54.000 0.034 0.000 0.853 127 D CB -0.170 40.640 40.800 0.018 0.000 0.939 127 D HN 0.411 nan 8.370 nan 0.000 0.481 128 L N -1.134 120.132 121.223 0.071 0.000 2.552 128 L HA 0.148 4.487 4.340 -0.002 0.000 0.227 128 L C 1.594 178.493 176.870 0.048 0.000 1.146 128 L CA 0.605 55.484 54.840 0.065 0.000 0.858 128 L CB -0.211 41.902 42.059 0.090 0.000 0.969 128 L HN 0.245 nan 8.230 nan 0.000 0.451 129 G N 0.699 109.526 108.800 0.045 0.000 2.131 129 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.223 129 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.223 129 G C 0.099 175.010 174.900 0.018 0.000 0.990 129 G CA -0.392 44.724 45.100 0.026 0.000 0.671 129 G HN 0.263 nan 8.290 nan 0.000 0.521 130 I N 1.641 122.235 120.570 0.041 0.000 2.342 130 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 130 I C 1.291 177.420 176.117 0.020 0.000 1.010 130 I CA 0.392 61.701 61.300 0.015 0.000 1.308 130 I CB 1.616 39.632 38.000 0.028 0.000 1.400 130 I HN 0.228 nan 8.210 nan 0.000 0.488 131 T N 1.147 115.677 114.554 -0.041 0.000 3.337 131 T HA 0.308 4.657 4.350 -0.002 0.000 0.299 131 T C 0.125 174.767 174.700 -0.097 0.000 0.998 131 T CA -0.449 61.628 62.100 -0.039 0.000 0.948 131 T CB 0.054 68.897 68.868 -0.041 0.000 1.170 131 T HN 0.532 nan 8.240 nan 0.000 0.508 132 Q N 0.630 120.339 119.800 -0.151 0.000 2.356 132 Q HA 0.798 5.136 4.340 -0.002 0.000 0.270 132 Q C -1.353 174.528 176.000 -0.198 0.000 1.058 132 Q CA -0.956 54.714 55.803 -0.223 0.000 0.802 132 Q CB 2.572 31.079 28.738 -0.385 0.000 1.303 132 Q HN 0.503 nan 8.270 nan 0.000 0.444 133 A N 2.373 125.087 122.820 -0.177 0.000 2.572 133 A HA 0.708 5.026 4.320 -0.002 0.000 0.295 133 A C -1.393 176.099 177.584 -0.155 0.000 1.072 133 A CA -0.612 51.308 52.037 -0.194 0.000 0.691 133 A CB 1.348 20.257 19.000 -0.151 0.000 1.291 133 A HN 0.555 nan 8.150 nan 0.000 0.404 134 I N 1.241 121.713 120.570 -0.163 0.000 2.362 134 I HA 0.288 4.457 4.170 -0.002 0.000 0.289 134 I C -1.099 174.959 176.117 -0.098 0.000 0.994 134 I CA -0.282 60.962 61.300 -0.094 0.000 1.158 134 I CB 0.672 38.637 38.000 -0.058 0.000 1.315 134 I HN 0.716 nan 8.210 nan 0.000 0.451 135 Y N 5.685 125.932 120.300 -0.088 0.000 2.328 135 Y HA 0.327 4.876 4.550 -0.003 0.000 0.333 135 Y C 0.165 176.136 175.900 0.117 0.000 0.958 135 Y CA -0.425 57.664 58.100 -0.019 0.000 1.167 135 Y CB 0.790 39.268 38.460 0.030 0.000 1.151 135 Y HN 0.533 nan 8.280 nan 0.000 0.470 136 H N 6.013 125.087 119.070 0.008 0.000 2.472 136 H HA 0.348 4.902 4.556 -0.002 0.000 0.335 136 H C -0.267 174.932 175.328 -0.215 0.000 1.136 136 H CA -0.696 55.333 56.048 -0.032 0.000 1.264 136 H CB 1.087 30.745 29.762 -0.172 0.000 1.486 136 H HN 0.776 nan 8.280 nan 0.000 0.517 137 R N 1.964 121.963 120.500 -0.834 0.000 2.697 137 R HA -0.074 4.264 4.340 -0.002 0.000 0.265 137 R C -0.045 176.011 176.300 -0.406 0.000 1.009 137 R CA 0.270 55.545 56.100 -1.375 0.000 1.099 137 R CB 0.289 29.820 30.300 -1.283 0.000 0.965 137 R HN 0.628 nan 8.270 nan 0.000 0.428 138 S N 2.685 118.163 115.700 -0.370 0.000 2.546 138 S HA -0.016 4.452 4.470 -0.002 0.000 0.290 138 S C 1.107 175.671 174.600 -0.060 0.000 1.262 138 S CA 0.032 58.178 58.200 -0.090 0.000 1.083 138 S CB 0.610 63.797 63.200 -0.022 0.000 0.859 138 S HN 0.738 nan 8.310 nan 0.000 0.495 139 R N 2.988 123.482 120.500 -0.009 0.000 2.115 139 R HA -0.055 4.284 4.340 -0.002 0.000 0.230 139 R C 1.500 177.800 176.300 -0.000 0.000 1.111 139 R CA 1.665 57.765 56.100 -0.000 0.000 0.976 139 R CB -0.134 30.154 30.300 -0.020 0.000 0.870 139 R HN 0.695 nan 8.270 nan 0.000 0.445 140 D N 0.453 120.855 120.400 0.004 0.000 2.104 140 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 140 D C 1.785 178.088 176.300 0.005 0.000 0.994 140 D CA 1.601 55.606 54.000 0.009 0.000 0.830 140 D CB -0.149 40.661 40.800 0.016 0.000 0.959 140 D HN 0.250 nan 8.370 nan 0.000 0.452 141 A N 0.954 123.772 122.820 -0.003 0.000 1.902 141 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 141 A C 2.128 179.705 177.584 -0.013 0.000 1.181 141 A CA 1.835 53.868 52.037 -0.006 0.000 0.623 141 A CB -0.590 18.400 19.000 -0.016 0.000 0.818 141 A HN 0.274 nan 8.150 nan 0.000 0.443 142 E N -0.104 120.077 120.200 -0.031 0.000 2.077 142 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 142 E C 1.950 178.554 176.600 0.007 0.000 0.989 142 E CA 1.106 57.494 56.400 -0.020 0.000 0.800 142 E CB -0.242 29.454 29.700 -0.007 0.000 0.746 142 E HN 0.610 nan 8.360 nan 0.000 0.452 143 L N 0.417 121.646 121.223 0.010 0.000 1.990 143 L HA -0.235 4.104 4.340 -0.002 0.000 0.213 143 L C 2.602 179.482 176.870 0.015 0.000 1.072 143 L CA 1.427 56.275 54.840 0.014 0.000 0.755 143 L CB -0.528 41.538 42.059 0.012 0.000 0.889 143 L HN 0.260 nan 8.230 nan 0.000 0.432 144 A N -0.604 122.225 122.820 0.014 0.000 2.172 144 A HA 0.098 4.417 4.320 -0.002 0.000 0.216 144 A C 1.640 179.236 177.584 0.020 0.000 1.154 144 A CA 0.943 52.990 52.037 0.017 0.000 0.701 144 A CB -0.701 18.309 19.000 0.017 0.000 0.789 144 A HN 0.650 nan 8.150 nan 0.000 0.465 145 G N -0.318 108.494 108.800 0.021 0.000 2.182 145 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.248 145 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.248 145 G C 0.410 175.330 174.900 0.033 0.000 1.042 145 G CA 0.408 45.524 45.100 0.027 0.000 0.775 145 G HN 1.423 nan 8.290 nan 0.000 0.501 146 I N -3.557 117.032 120.570 0.031 0.000 3.817 146 I HA 0.590 4.759 4.170 -0.002 0.000 0.325 146 I C 1.062 177.215 176.117 0.060 0.000 1.550 146 I CA 0.043 61.369 61.300 0.044 0.000 1.100 146 I CB 0.252 38.275 38.000 0.039 0.000 1.216 146 I HN 1.320 nan 8.210 nan 0.000 0.481 147 G N 1.510 110.343 108.800 0.055 0.000 2.484 147 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.225 147 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.225 147 G C -1.256 173.678 174.900 0.058 0.000 1.250 147 G CA -0.311 44.862 45.100 0.123 0.000 0.926 147 G HN 0.339 nan 8.290 nan 0.000 0.581 148 W N 1.472 122.808 121.300 0.060 0.000 2.449 148 W HA 0.596 5.254 4.660 -0.003 0.000 0.331 148 W C 1.127 177.678 176.519 0.053 0.000 1.119 148 W CA 0.315 57.710 57.345 0.084 0.000 1.240 148 W CB 1.262 30.785 29.460 0.105 0.000 1.251 148 W HN 0.829 nan 8.180 nan 0.000 0.576 149 T N -1.883 112.826 114.554 0.257 0.000 2.884 149 T HA 0.114 4.462 4.350 -0.002 0.000 0.298 149 T C 1.268 176.076 174.700 0.181 0.000 0.998 149 T CA 0.079 62.284 62.100 0.175 0.000 1.124 149 T CB 1.197 70.148 68.868 0.138 0.000 0.931 149 T HN 0.602 nan 8.240 nan 0.000 0.531 150 T N -0.272 114.346 114.554 0.108 0.000 2.929 150 T HA -0.138 4.210 4.350 -0.002 0.000 0.271 150 T C 1.194 175.939 174.700 0.075 0.000 1.085 150 T CA 1.076 63.215 62.100 0.066 0.000 1.125 150 T CB -0.464 68.422 68.868 0.029 0.000 0.874 150 T HN 0.614 nan 8.240 nan 0.000 0.494 151 D N 1.690 122.145 120.400 0.093 0.000 2.117 151 D HA -0.076 4.563 4.640 -0.002 0.000 0.197 151 D C 1.912 178.299 176.300 0.146 0.000 0.987 151 D CA 1.086 55.145 54.000 0.099 0.000 0.829 151 D CB -0.401 40.453 40.800 0.091 0.000 0.961 151 D HN 0.380 nan 8.370 nan 0.000 0.460 152 D N 0.068 120.591 120.400 0.206 0.000 2.178 152 D HA -0.049 4.590 4.640 -0.002 0.000 0.202 152 D C 2.358 178.717 176.300 0.099 0.000 0.974 152 D CA 0.229 54.382 54.000 0.255 0.000 0.841 152 D CB -0.103 40.955 40.800 0.430 0.000 0.953 152 D HN 0.237 nan 8.370 nan 0.000 0.478 153 L N 0.485 121.769 121.223 0.101 0.000 2.046 153 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 153 L C 2.188 179.061 176.870 0.005 0.000 1.077 153 L CA 1.183 56.030 54.840 0.011 0.000 0.747 153 L CB -0.385 41.651 42.059 -0.038 0.000 0.896 153 L HN -0.035 nan 8.230 nan 0.000 0.432 154 D N 0.096 120.518 120.400 0.035 0.000 2.117 154 D HA -0.127 4.511 4.640 -0.002 0.000 0.197 154 D C 1.204 177.546 176.300 0.071 0.000 0.987 154 D CA 1.089 55.114 54.000 0.041 0.000 0.829 154 D CB 0.190 41.016 40.800 0.043 0.000 0.961 154 D HN 0.122 nan 8.370 nan 0.000 0.460 158 Q N 1.188 121.036 119.800 0.080 0.000 2.079 158 Q HA -0.019 4.320 4.340 -0.002 0.000 0.200 158 Q C 1.977 178.043 176.000 0.110 0.000 0.974 158 Q CA 1.504 57.363 55.803 0.093 0.000 0.840 158 Q CB 0.049 28.855 28.738 0.114 0.000 0.898 158 Q HN 0.277 nan 8.270 nan 0.000 0.430 159 L N -0.029 121.283 121.223 0.148 0.000 2.017 159 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 159 L C 2.648 179.567 176.870 0.082 0.000 1.073 159 L CA 1.085 56.006 54.840 0.134 0.000 0.745 159 L CB -0.612 41.541 42.059 0.156 0.000 0.894 159 L HN 0.194 nan 8.230 nan 0.000 0.432 160 S N -0.163 115.576 115.700 0.065 0.000 2.374 160 S HA -0.236 4.232 4.470 -0.002 0.000 0.227 160 S C 2.109 176.737 174.600 0.047 0.000 1.037 160 S CA 1.347 59.578 58.200 0.051 0.000 1.024 160 S CB -0.169 63.062 63.200 0.052 0.000 0.861 160 S HN 0.450 nan 8.310 nan 0.000 0.456 161 A N 0.911 123.759 122.820 0.047 0.000 2.019 161 A HA 0.107 4.425 4.320 -0.002 0.000 0.219 161 A C 1.979 179.584 177.584 0.034 0.000 1.164 161 A CA 1.103 53.162 52.037 0.037 0.000 0.644 161 A CB -0.557 18.464 19.000 0.034 0.000 0.805 161 A HN 0.605 nan 8.150 nan 0.000 0.449 162 L N -1.487 119.761 121.223 0.040 0.000 2.599 162 L HA 0.168 4.506 4.340 -0.002 0.000 0.230 162 L C 1.661 178.551 176.870 0.033 0.000 1.141 162 L CA 0.559 55.419 54.840 0.034 0.000 0.877 162 L CB -0.279 41.803 42.059 0.039 0.000 1.009 162 L HN 0.579 nan 8.230 nan 0.000 0.447 163 G N 0.717 109.537 108.800 0.034 0.000 2.157 163 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.239 163 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.239 163 G C 0.176 175.089 174.900 0.022 0.000 0.982 163 G CA -0.390 44.726 45.100 0.027 0.000 0.650 163 G HN 0.259 nan 8.290 nan 0.000 0.527 164 I N 1.398 121.988 120.570 0.033 0.000 2.441 164 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 164 I C 0.460 176.573 176.117 -0.007 0.000 1.049 164 I CA -0.150 61.164 61.300 0.023 0.000 1.381 164 I CB 0.876 38.916 38.000 0.067 0.000 1.409 164 I HN 0.110 nan 8.210 nan 0.000 0.523 165 E N 7.170 127.339 120.200 -0.051 0.000 2.115 165 E HA 0.415 4.764 4.350 -0.002 0.000 0.282 165 E C -0.911 175.611 176.600 -0.130 0.000 0.987 165 E CA -0.537 55.811 56.400 -0.086 0.000 0.797 165 E CB 1.517 31.152 29.700 -0.109 0.000 1.086 165 E HN 0.451 nan 8.360 nan 0.000 0.397 166 L N 1.900 123.039 121.223 -0.139 0.000 2.375 166 L HA 0.308 4.647 4.340 -0.002 0.000 0.271 166 L C 0.231 176.944 176.870 -0.260 0.000 1.107 166 L CA -0.493 54.250 54.840 -0.162 0.000 0.806 166 L CB 1.358 43.335 42.059 -0.137 0.000 1.146 166 L HN 0.417 nan 8.230 nan 0.000 0.447 167 S N 3.159 118.729 115.700 -0.217 0.000 2.433 167 S HA 0.582 5.051 4.470 -0.002 0.000 0.310 167 S C -0.289 174.177 174.600 -0.223 0.000 1.097 167 S CA -0.458 57.596 58.200 -0.244 0.000 1.103 167 S CB 0.916 64.040 63.200 -0.125 0.000 0.992 167 S HN 0.311 nan 8.310 nan 0.000 0.469 168 I N 2.675 123.010 120.570 -0.392 0.000 2.354 168 I HA 0.495 4.664 4.170 -0.002 0.000 0.292 168 I C 0.249 176.328 176.117 -0.064 0.000 0.989 168 I CA -0.179 60.923 61.300 -0.329 0.000 1.188 168 I CB 1.975 39.455 38.000 -0.868 0.000 1.342 168 I HN 0.441 nan 8.210 nan 0.000 0.457 169 T N 3.674 118.307 114.554 0.133 0.000 2.894 169 T HA 0.750 5.098 4.350 -0.002 0.000 0.309 169 T C -0.739 173.958 174.700 -0.004 0.000 1.208 169 T CA -0.311 61.854 62.100 0.108 0.000 1.016 169 T CB 1.742 70.651 68.868 0.068 0.000 1.192 169 T HN 1.012 nan 8.240 nan 0.000 0.491 170 G N 1.045 109.793 108.800 -0.085 0.000 2.491 170 G HA2 0.430 4.389 3.960 -0.002 0.000 0.508 170 G HA3 0.430 4.389 3.960 -0.002 0.000 0.508 170 G C 0.773 175.674 174.900 0.003 0.000 1.143 170 G CA 0.375 45.290 45.100 -0.308 0.000 1.277 170 G HN 1.892 nan 8.290 nan 0.000 0.599 171 G N 0.425 109.254 108.800 0.048 0.000 2.225 171 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.267 171 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.267 171 G C 0.624 175.622 174.900 0.164 0.000 1.024 171 G CA 0.370 45.531 45.100 0.101 0.000 0.784 171 G HN 1.427 nan 8.290 nan 0.000 0.507 172 I N 0.742 121.423 120.570 0.186 0.000 2.668 172 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 172 I C 1.152 177.337 176.117 0.112 0.000 1.168 172 I CA 0.204 61.619 61.300 0.191 0.000 1.424 172 I CB 0.328 38.449 38.000 0.201 0.000 1.377 172 I HN 0.370 nan 8.210 nan 0.000 0.560 173 V N 5.610 125.581 119.914 0.094 0.000 3.102 173 V HA 0.502 4.621 4.120 -0.002 0.000 0.312 173 V C -2.407 173.707 176.094 0.033 0.000 1.135 173 V CA -1.744 60.592 62.300 0.059 0.000 1.022 173 V CB 1.677 33.542 31.823 0.071 0.000 1.056 173 V HN 0.349 nan 8.190 nan 0.000 0.436 174 P HA -0.085 nan 4.420 nan 0.000 0.218 174 P C 1.097 178.441 177.300 0.073 0.000 1.148 174 P CA 1.642 64.756 63.100 0.024 0.000 0.822 174 P CB 0.203 31.921 31.700 0.030 0.000 0.784 175 E N -0.829 119.424 120.200 0.087 0.000 2.268 175 E HA -0.133 4.215 4.350 -0.002 0.000 0.195 175 E C 1.296 178.009 176.600 0.189 0.000 0.995 175 E CA 0.919 57.398 56.400 0.131 0.000 0.836 175 E CB -0.688 29.075 29.700 0.104 0.000 0.763 175 E HN 0.342 nan 8.360 nan 0.000 0.491 176 D N -0.009 120.458 120.400 0.111 0.000 2.323 176 D HA -0.026 4.613 4.640 -0.002 0.000 0.209 176 D C 1.584 177.846 176.300 -0.063 0.000 0.973 176 D CA 0.256 54.274 54.000 0.030 0.000 0.874 176 D CB 0.121 41.007 40.800 0.143 0.000 0.930 176 D HN 0.133 nan 8.370 nan 0.000 0.521 177 I N 1.268 121.849 120.570 0.017 0.000 2.226 177 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 177 I C 2.485 178.591 176.117 -0.019 0.000 1.100 177 I CA 1.068 62.379 61.300 0.017 0.000 1.374 177 I CB -1.332 36.663 38.000 -0.010 0.000 1.057 177 I HN 0.159 nan 8.210 nan 0.000 0.413 178 Y N 1.179 121.284 120.300 -0.324 0.000 2.315 178 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 178 Y C 2.284 177.751 175.900 -0.722 0.000 1.154 178 Y CA 1.054 58.568 58.100 -0.976 0.000 1.229 178 Y CB -1.302 36.694 38.460 -0.773 0.000 0.980 178 Y HN 0.028 nan 8.280 nan 0.000 0.540 179 L N -0.847 119.466 121.223 -1.515 0.000 2.187 179 L HA -0.188 4.150 4.340 -0.002 0.000 0.213 179 L C 1.102 177.276 176.870 -1.160 0.000 1.100 179 L CA 1.294 55.222 54.840 -1.519 0.000 0.765 179 L CB -0.534 40.521 42.059 -1.673 0.000 0.904 179 L HN 0.263 nan 8.230 nan 0.000 0.437 180 F N -0.939 118.810 119.950 -0.336 0.000 2.664 180 F HA 0.171 4.696 4.527 -0.003 0.000 0.303 180 F C 1.216 176.982 175.800 -0.058 0.000 1.092 180 F CA -0.879 57.060 58.000 -0.102 0.000 1.305 180 F CB -0.376 38.705 39.000 0.135 0.000 1.054 180 F HN -0.012 nan 8.300 nan 0.000 0.565 181 E N 0.749 120.774 120.200 -0.292 0.000 2.529 181 E HA 0.242 4.591 4.350 -0.002 0.000 0.259 181 E C 1.380 177.834 176.600 -0.244 0.000 0.966 181 E CA 1.076 57.184 56.400 -0.486 0.000 0.937 181 E CB 0.219 29.615 29.700 -0.507 0.000 0.923 181 E HN 0.540 nan 8.360 nan 0.000 0.468 182 G N 3.939 112.597 108.800 -0.238 0.000 2.195 182 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 182 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 182 G C 0.205 175.128 174.900 0.038 0.000 0.984 182 G CA 0.131 45.179 45.100 -0.087 0.000 0.633 182 G HN 0.545 nan 8.290 nan 0.000 0.525 183 I N 1.453 122.111 120.570 0.146 0.000 2.331 183 I HA 0.288 4.456 4.170 -0.002 0.000 0.292 183 I C 0.589 176.891 176.117 0.310 0.000 0.998 183 I CA -0.718 60.693 61.300 0.186 0.000 1.267 183 I CB 1.319 39.415 38.000 0.159 0.000 1.386 183 I HN -0.065 nan 8.210 nan 0.000 0.476 184 K N 4.933 125.440 120.400 0.178 0.000 2.402 184 K HA 0.210 4.529 4.320 -0.002 0.000 0.285 184 K C -0.574 176.042 176.600 0.027 0.000 1.054 184 K CA 0.267 56.646 56.287 0.154 0.000 1.001 184 K CB 0.274 32.819 32.500 0.076 0.000 0.946 184 K HN 0.527 nan 8.250 nan 0.000 0.473 185 T N 2.949 117.459 114.554 -0.073 0.000 2.881 185 T HA 0.129 4.478 4.350 -0.002 0.000 0.291 185 T C 0.509 174.979 174.700 -0.384 0.000 0.990 185 T CA -0.794 61.096 62.100 -0.351 0.000 0.976 185 T CB 1.727 70.210 68.868 -0.642 0.000 0.970 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 K N 2.446 122.658 120.400 -0.314 0.000 2.128 186 K HA 0.151 4.470 4.320 -0.002 0.000 0.202 186 K C 0.907 177.392 176.600 -0.192 0.000 1.050 186 K CA 0.940 57.103 56.287 -0.207 0.000 0.966 186 K CB 0.281 32.670 32.500 -0.184 0.000 0.759 186 K HN 0.787 nan 8.250 nan 0.000 0.454 187 T N -2.943 111.440 114.554 -0.285 0.000 2.853 187 T HA 0.522 4.871 4.350 -0.002 0.000 0.311 187 T C -0.904 173.512 174.700 -0.473 0.000 1.307 187 T CA -0.906 61.064 62.100 -0.217 0.000 1.019 187 T CB 0.698 69.561 68.868 -0.008 0.000 1.264 187 T HN -0.097 nan 8.240 nan 0.000 0.497 188 F N 0.862 120.737 119.950 -0.124 0.000 2.443 188 F HA 0.702 5.228 4.527 -0.002 0.000 0.335 188 F C 0.134 175.913 175.800 -0.035 0.000 1.104 188 F CA -1.038 56.897 58.000 -0.108 0.000 1.013 188 F CB 1.534 40.472 39.000 -0.103 0.000 1.136 188 F HN 0.450 nan 8.300 nan 0.000 0.470 189 I N 3.032 123.683 120.570 0.136 0.000 2.433 189 I HA 0.761 4.929 4.170 -0.002 0.000 0.292 189 I C -0.345 175.842 176.117 0.117 0.000 1.001 189 I CA -0.553 60.810 61.300 0.105 0.000 1.119 189 I CB 1.694 39.738 38.000 0.073 0.000 1.289 189 I HN 0.685 nan 8.210 nan 0.000 0.438 190 A N 3.667 126.547 122.820 0.101 0.000 2.569 190 A HA 0.915 5.233 4.320 -0.002 0.000 0.290 190 A C -0.118 177.511 177.584 0.074 0.000 1.136 190 A CA -0.118 51.974 52.037 0.092 0.000 0.710 190 A CB 1.355 20.413 19.000 0.096 0.000 1.303 190 A HN 0.767 nan 8.150 nan 0.000 0.413 191 G N -0.573 108.268 108.800 0.069 0.000 2.727 191 G HA2 0.271 4.230 3.960 -0.002 0.000 0.212 191 G HA3 0.271 4.230 3.960 -0.002 0.000 0.212 191 G C 0.885 175.818 174.900 0.055 0.000 2.076 191 G CA 0.099 45.232 45.100 0.056 0.000 0.744 191 G HN 0.658 nan 8.290 nan 0.000 0.775 192 R N 0.502 121.033 120.500 0.052 0.000 2.127 192 R HA -0.040 4.299 4.340 -0.002 0.000 0.238 192 R C 2.755 179.089 176.300 0.057 0.000 1.134 192 R CA 1.168 57.297 56.100 0.050 0.000 0.975 192 R CB -0.366 29.961 30.300 0.044 0.000 0.865 192 R HN 0.349 nan 8.270 nan 0.000 0.447 193 A N 0.793 123.649 122.820 0.061 0.000 2.076 193 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 193 A C 1.908 179.537 177.584 0.074 0.000 1.160 193 A CA 1.107 53.180 52.037 0.061 0.000 0.653 193 A CB -0.268 18.768 19.000 0.060 0.000 0.801 193 A HN 0.222 nan 8.150 nan 0.000 0.455 194 L N -1.411 119.872 121.223 0.099 0.000 2.592 194 L HA 0.265 4.604 4.340 -0.002 0.000 0.227 194 L C 1.219 178.220 176.870 0.218 0.000 1.127 194 L CA 0.131 55.071 54.840 0.167 0.000 0.884 194 L CB -0.137 42.026 42.059 0.172 0.000 1.065 194 L HN 0.445 nan 8.230 nan 0.000 0.457 195 A N -0.995 121.905 122.820 0.134 0.000 2.468 195 A HA 0.817 5.135 4.320 -0.002 0.000 0.277 195 A C 0.602 178.248 177.584 0.102 0.000 1.203 195 A CA 0.129 52.239 52.037 0.121 0.000 0.932 195 A CB 0.259 19.297 19.000 0.063 0.000 1.438 195 A HN 0.229 nan 8.150 nan 0.000 0.468 196 G N -1.773 107.076 108.800 0.082 0.000 2.645 196 G HA2 0.200 4.159 3.960 -0.002 0.000 0.246 196 G HA3 0.200 4.159 3.960 -0.002 0.000 0.246 196 G C 1.059 175.995 174.900 0.060 0.000 1.322 196 G CA 0.905 46.041 45.100 0.060 0.000 0.898 196 G HN 2.101 nan 8.290 nan 0.000 0.573 197 A N -1.109 121.733 122.820 0.037 0.000 2.014 197 A HA 0.244 4.563 4.320 -0.002 0.000 0.218 197 A C 1.869 179.456 177.584 0.005 0.000 1.163 197 A CA 2.152 54.203 52.037 0.024 0.000 0.652 197 A CB -0.205 18.805 19.000 0.017 0.000 0.808 197 A HN 0.719 nan 8.150 nan 0.000 0.449 198 E N -0.602 119.599 120.200 0.002 0.000 2.501 198 E HA 0.143 4.492 4.350 -0.002 0.000 0.200 198 E C 1.623 178.194 176.600 -0.048 0.000 1.016 198 E CA 0.183 56.569 56.400 -0.023 0.000 0.921 198 E CB 0.245 29.939 29.700 -0.010 0.000 1.034 198 E HN 0.546 nan 8.360 nan 0.000 0.468 199 G N 1.700 110.485 108.800 -0.025 0.000 2.404 199 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.215 199 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.215 199 G C 1.482 176.179 174.900 -0.337 0.000 1.174 199 G CA 0.573 45.668 45.100 -0.008 0.000 0.780 199 G HN 0.208 nan 8.290 nan 0.000 0.537 200 Q N 0.043 119.457 119.800 -0.644 0.000 2.084 200 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 200 Q C 2.548 178.232 176.000 -0.527 0.000 0.978 200 Q CA 1.890 56.987 55.803 -1.177 0.000 0.844 200 Q CB -0.266 28.032 28.738 -0.734 0.000 0.898 200 Q HN 0.727 nan 8.270 nan 0.000 0.426 201 Q N -0.701 118.932 119.800 -0.278 0.000 2.119 201 Q HA -0.135 4.203 4.340 -0.002 0.000 0.201 201 Q C 1.593 177.524 176.000 -0.115 0.000 0.972 201 Q CA 1.788 57.498 55.803 -0.154 0.000 0.847 201 Q CB -0.130 28.552 28.738 -0.094 0.000 0.903 201 Q HN 0.301 nan 8.270 nan 0.000 0.433 202 T N 1.123 115.613 114.554 -0.107 0.000 2.777 202 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 202 T C 1.907 176.580 174.700 -0.046 0.000 1.040 202 T CA 1.371 63.441 62.100 -0.051 0.000 1.141 202 T CB -0.386 68.472 68.868 -0.018 0.000 0.868 202 T HN 0.519 nan 8.240 nan 0.000 0.444 203 A N 1.531 124.299 122.820 -0.087 0.000 1.883 203 A HA 0.081 4.400 4.320 -0.002 0.000 0.217 203 A C 2.644 180.214 177.584 -0.023 0.000 1.186 203 A CA 1.966 53.989 52.037 -0.022 0.000 0.624 203 A CB -1.157 17.854 19.000 0.018 0.000 0.822 203 A HN 0.509 nan 8.150 nan 0.000 0.444 204 A N -0.215 122.563 122.820 -0.071 0.000 1.902 204 A HA 0.143 4.462 4.320 -0.002 0.000 0.217 204 A C 2.513 180.086 177.584 -0.017 0.000 1.181 204 A CA 2.172 54.186 52.037 -0.038 0.000 0.623 204 A CB -1.034 17.931 19.000 -0.059 0.000 0.818 204 A HN 1.101 nan 8.150 nan 0.000 0.443 205 A N -0.313 122.494 122.820 -0.023 0.000 1.902 205 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 205 A C 2.184 179.773 177.584 0.008 0.000 1.181 205 A CA 1.520 53.554 52.037 -0.005 0.000 0.623 205 A CB -0.590 18.406 19.000 -0.007 0.000 0.818 205 A HN 0.477 nan 8.150 nan 0.000 0.443 206 L N -1.172 120.052 121.223 0.001 0.000 2.017 206 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 206 L C 2.890 179.772 176.870 0.019 0.000 1.073 206 L CA 1.430 56.264 54.840 -0.010 0.000 0.745 206 L CB -0.465 41.585 42.059 -0.016 0.000 0.894 206 L HN 0.349 nan 8.230 nan 0.000 0.432 207 R N -0.215 120.305 120.500 0.033 0.000 2.096 207 R HA -0.218 4.121 4.340 -0.002 0.000 0.235 207 R C 2.199 178.533 176.300 0.057 0.000 1.127 207 R CA 1.556 57.688 56.100 0.053 0.000 0.968 207 R CB -0.283 30.044 30.300 0.045 0.000 0.861 207 R HN 0.433 nan 8.270 nan 0.000 0.440 208 E N 0.342 120.564 120.200 0.036 0.000 2.077 208 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 208 E C 1.901 178.524 176.600 0.037 0.000 0.989 208 E CA 1.020 57.435 56.400 0.025 0.000 0.800 208 E CB 0.256 29.962 29.700 0.010 0.000 0.746 208 E HN 0.221 nan 8.360 nan 0.000 0.452 209 Q N 0.241 120.091 119.800 0.083 0.000 2.083 209 Q HA -0.099 4.240 4.340 -0.002 0.000 0.198 209 Q C 2.360 178.534 176.000 0.290 0.000 0.969 209 Q CA 0.918 56.827 55.803 0.176 0.000 0.838 209 Q CB -0.222 28.652 28.738 0.226 0.000 0.900 209 Q HN 0.435 nan 8.270 nan 0.000 0.436 210 I N 1.447 122.186 120.570 0.282 0.000 2.208 210 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 210 I C 1.545 177.909 176.117 0.411 0.000 1.097 210 I CA 1.229 62.806 61.300 0.462 0.000 1.363 210 I CB -0.291 37.857 38.000 0.246 0.000 1.051 210 I HN 0.081 nan 8.210 nan 0.000 0.413 211 D N 0.693 121.202 120.400 0.182 0.000 2.265 211 D HA -0.164 4.475 4.640 -0.002 0.000 0.208 211 D C 2.278 178.561 176.300 -0.028 0.000 0.977 211 D CA 1.039 55.094 54.000 0.091 0.000 0.871 211 D CB -0.191 40.628 40.800 0.032 0.000 0.925 211 D HN 0.377 nan 8.370 nan 0.000 0.485 212 R N -0.854 119.520 120.500 -0.210 0.000 2.115 212 R HA -0.005 4.334 4.340 -0.002 0.000 0.226 212 R C 1.307 177.204 176.300 -0.671 0.000 1.100 212 R CA 0.756 56.485 56.100 -0.618 0.000 0.980 212 R CB -0.008 29.567 30.300 -1.210 0.000 0.875 212 R HN 0.217 nan 8.270 nan 0.000 0.445 213 F N -2.291 117.673 119.950 0.022 0.000 2.746 213 F HA 0.270 4.796 4.527 -0.002 0.000 0.313 213 F C 0.493 175.988 175.800 -0.509 0.000 1.095 213 F CA -0.547 57.266 58.000 -0.311 0.000 1.224 213 F CB 0.539 39.202 39.000 -0.562 0.000 1.060 213 F HN -0.079 nan 8.300 nan 0.000 0.584 214 W N 1.073 122.480 121.300 0.178 0.000 2.936 214 W HA 0.427 5.085 4.660 -0.002 0.000 0.338 214 W C -2.373 174.188 176.519 0.071 0.000 1.121 214 W CA -1.766 55.655 57.345 0.127 0.000 1.209 214 W CB 1.140 30.684 29.460 0.140 0.000 1.420 214 W HN -0.310 nan 8.180 nan 0.000 0.516 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.252 63.100 0.254 0.000 0.800 215 P CB 0.000 31.795 31.700 0.159 0.000 0.726