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 3bp9_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.832 177.300 -0.780 0.000 1.155 1 P CA 0.000 62.386 63.100 -1.189 0.000 0.800 1 P CB 0.000 30.561 31.700 -1.898 0.000 0.726 2 L N 1.140 122.158 121.223 -0.341 0.000 2.362 2 L HA 0.848 5.240 4.340 0.086 0.000 0.271 2 L C 0.212 177.151 176.870 0.114 0.000 1.002 2 L CA -0.689 54.094 54.840 -0.095 0.000 0.818 2 L CB 2.250 44.217 42.059 -0.153 0.000 1.298 2 L HN 0.516 nan 8.230 nan 0.000 0.420 3 R N 1.785 122.405 120.500 0.201 0.000 2.781 3 R HA 0.564 4.956 4.340 0.086 0.000 0.269 3 R C -1.691 174.665 176.300 0.094 0.000 1.025 3 R CA -1.061 55.134 56.100 0.158 0.000 0.914 3 R CB 1.431 31.848 30.300 0.196 0.000 1.236 3 R HN 0.311 nan 8.270 nan 0.000 0.465 4 L N 2.161 123.422 121.223 0.063 0.000 2.456 4 L HA 0.326 4.718 4.340 0.086 0.000 0.277 4 L C 0.451 177.340 176.870 0.032 0.000 1.124 4 L CA 0.871 55.741 54.840 0.050 0.000 0.880 4 L CB 0.792 42.873 42.059 0.037 0.000 1.192 4 L HN 0.835 nan 8.230 nan 0.000 0.463 5 G N 2.713 111.539 108.800 0.043 0.000 2.580 5 G HA2 0.378 4.389 3.960 0.086 0.000 0.278 5 G HA3 0.378 4.389 3.960 0.086 0.000 0.278 5 G C 0.892 175.802 174.900 0.015 0.000 1.212 5 G CA -0.094 45.020 45.100 0.024 0.000 0.939 5 G HN 0.809 nan 8.290 nan 0.000 0.513 6 G N 0.432 109.235 108.800 0.004 0.000 2.404 6 G HA2 -0.228 3.784 3.960 0.086 0.000 0.215 6 G HA3 -0.228 3.784 3.960 0.086 0.000 0.215 6 G C 1.471 176.377 174.900 0.011 0.000 1.174 6 G CA 1.088 46.189 45.100 0.002 0.000 0.780 6 G HN 0.716 nan 8.290 nan 0.000 0.537 7 N N 1.052 119.763 118.700 0.018 0.000 2.666 7 N HA 0.121 4.913 4.740 0.086 0.000 0.194 7 N C 1.585 177.111 175.510 0.028 0.000 1.220 7 N CA 1.157 54.220 53.050 0.022 0.000 0.928 7 N CB -0.657 37.846 38.487 0.027 0.000 0.997 7 N HN 0.622 nan 8.380 nan 0.000 0.447 8 G N -1.561 107.256 108.800 0.029 0.000 2.184 8 G HA2 -0.295 3.717 3.960 0.086 0.000 0.264 8 G HA3 -0.295 3.717 3.960 0.086 0.000 0.264 8 G C -0.289 174.641 174.900 0.050 0.000 0.975 8 G CA 0.380 45.500 45.100 0.034 0.000 0.642 8 G HN 0.476 nan 8.290 nan 0.000 0.536 9 Q N -0.357 119.481 119.800 0.062 0.000 2.222 9 Q HA 0.652 5.044 4.340 0.086 0.000 0.252 9 Q C 0.398 176.471 176.000 0.121 0.000 0.926 9 Q CA -0.912 54.947 55.803 0.093 0.000 0.899 9 Q CB 1.577 30.372 28.738 0.097 0.000 1.250 9 Q HN 0.217 nan 8.270 nan 0.000 0.441 10 L N 1.774 123.098 121.223 0.169 0.000 2.461 10 L HA 0.088 4.480 4.340 0.086 0.000 0.272 10 L C 0.328 177.337 176.870 0.231 0.000 1.197 10 L CA 0.919 55.867 54.840 0.181 0.000 0.836 10 L CB 0.249 42.436 42.059 0.213 0.000 1.105 10 L HN 0.512 nan 8.230 nan 0.000 0.477 11 Q N 2.110 121.999 119.800 0.147 0.000 2.323 11 Q HA 0.247 4.639 4.340 0.086 0.000 0.271 11 Q C -1.859 174.244 176.000 0.171 0.000 1.048 11 Q CA -0.777 55.133 55.803 0.178 0.000 0.792 11 Q CB 1.877 30.692 28.738 0.129 0.000 1.280 11 Q HN 0.535 nan 8.270 nan 0.000 0.441 12 Y N 3.990 124.325 120.300 0.057 0.000 2.334 12 Y HA 0.571 5.173 4.550 0.087 0.000 0.328 12 Y C -1.424 174.618 175.900 0.235 0.000 1.130 12 Y CA -0.438 57.663 58.100 0.002 0.000 1.163 12 Y CB 0.854 39.270 38.460 -0.073 0.000 1.207 12 Y HN 0.680 nan 8.280 nan 0.000 0.471 13 W N 6.941 127.682 121.300 -0.932 0.000 3.256 13 W HA 0.733 5.450 4.660 0.094 0.000 0.324 13 W C -3.375 172.555 176.519 -0.981 0.000 1.196 13 W CA -2.603 54.306 57.345 -0.727 0.000 1.206 13 W CB 0.703 29.976 29.460 -0.311 0.000 1.385 13 W HN 0.399 nan 8.180 nan 0.000 0.522 14 P HA 0.113 nan 4.420 nan 0.000 0.270 14 P C -0.390 176.606 177.300 -0.507 0.000 1.223 14 P CA 0.248 63.054 63.100 -0.489 0.000 0.785 14 P CB 0.494 32.151 31.700 -0.073 0.000 0.923 15 F N -0.118 119.633 119.950 -0.331 0.000 2.589 15 F HA 0.017 4.592 4.527 0.080 0.000 0.352 15 F C 1.588 177.308 175.800 -0.134 0.000 1.168 15 F CA 0.383 58.236 58.000 -0.244 0.000 1.353 15 F CB 0.331 39.206 39.000 -0.207 0.000 1.116 15 F HN 0.186 nan 8.300 nan 0.000 0.608 16 S N 1.121 116.905 115.700 0.141 0.000 2.537 16 S HA 0.134 4.656 4.470 0.086 0.000 0.275 16 S C 1.002 175.548 174.600 -0.090 0.000 1.272 16 S CA -0.350 57.876 58.200 0.043 0.000 1.050 16 S CB 1.208 64.441 63.200 0.055 0.000 0.961 16 S HN 0.738 nan 8.310 nan 0.000 0.496 17 S N 3.971 119.633 115.700 -0.064 0.000 2.419 17 S HA -0.091 4.431 4.470 0.086 0.000 0.233 17 S C 1.775 176.299 174.600 -0.126 0.000 1.016 17 S CA 1.315 59.439 58.200 -0.127 0.000 0.974 17 S CB -0.727 62.528 63.200 0.092 0.000 0.786 17 S HN 0.668 nan 8.310 nan 0.000 0.492 18 S N 2.068 117.722 115.700 -0.076 0.000 2.402 18 S HA -0.081 4.441 4.470 0.086 0.000 0.229 18 S C 1.522 175.941 174.600 -0.303 0.000 1.021 18 S CA 1.201 59.344 58.200 -0.094 0.000 0.974 18 S CB -0.512 62.654 63.200 -0.057 0.000 0.800 18 S HN 0.563 nan 8.310 nan 0.000 0.484 19 D N 1.677 121.786 120.400 -0.485 0.000 2.084 19 D HA -0.042 4.649 4.640 0.086 0.000 0.194 19 D C 1.973 177.392 176.300 -1.469 0.000 0.990 19 D CA 0.928 54.292 54.000 -1.061 0.000 0.826 19 D CB -0.391 39.754 40.800 -1.091 0.000 0.971 19 D HN 0.293 nan 8.370 nan 0.000 0.453 20 L N -0.252 120.341 121.223 -1.050 0.000 1.994 20 L HA -0.201 4.190 4.340 0.086 0.000 0.208 20 L C 2.628 179.211 176.870 -0.478 0.000 1.071 20 L CA 1.213 55.603 54.840 -0.749 0.000 0.745 20 L CB -0.739 40.882 42.059 -0.731 0.000 0.892 20 L HN 0.105 nan 8.230 nan 0.000 0.431 21 Y N -0.127 120.030 120.300 -0.238 0.000 2.224 21 Y HA -0.221 4.381 4.550 0.086 0.000 0.289 21 Y C 2.598 178.428 175.900 -0.117 0.000 1.146 21 Y CA 0.851 58.871 58.100 -0.133 0.000 1.182 21 Y CB -0.421 37.977 38.460 -0.104 0.000 0.983 21 Y HN 0.263 nan 8.280 nan 0.000 0.524 22 N N -0.658 117.988 118.700 -0.090 0.000 2.120 22 N HA -0.191 4.601 4.740 0.086 0.000 0.188 22 N C 1.469 177.004 175.510 0.042 0.000 1.024 22 N CA 1.342 54.351 53.050 -0.068 0.000 0.852 22 N CB -0.617 37.772 38.487 -0.163 0.000 1.003 22 N HN 0.399 nan 8.380 nan 0.000 0.424 23 W N 1.928 123.198 121.300 -0.049 0.000 2.338 23 W HA -0.067 4.642 4.660 0.082 0.000 0.304 23 W C 2.331 178.830 176.519 -0.033 0.000 1.212 23 W CA 0.606 57.913 57.345 -0.063 0.000 1.264 23 W CB -0.993 28.386 29.460 -0.134 0.000 1.142 23 W HN 0.215 nan 8.180 nan 0.000 0.512 24 K N 0.393 120.898 120.400 0.175 0.000 2.025 24 K HA -0.159 4.213 4.320 0.086 0.000 0.207 24 K C 1.549 178.215 176.600 0.110 0.000 1.049 24 K CA 1.712 58.076 56.287 0.127 0.000 0.933 24 K CB -0.339 32.240 32.500 0.131 0.000 0.714 24 K HN -0.117 nan 8.250 nan 0.000 0.438 25 N N 0.913 119.676 118.700 0.105 0.000 2.494 25 N HA -0.048 4.744 4.740 0.086 0.000 0.182 25 N C 0.439 175.990 175.510 0.068 0.000 1.076 25 N CA 0.597 53.692 53.050 0.075 0.000 0.908 25 N CB 0.086 38.609 38.487 0.061 0.000 0.967 25 N HN 0.296 nan 8.380 nan 0.000 0.449 26 N N 0.476 119.228 118.700 0.087 0.000 2.214 26 N HA 0.105 4.897 4.740 0.086 0.000 0.214 26 N C -0.643 174.911 175.510 0.072 0.000 1.132 26 N CA 0.085 53.182 53.050 0.079 0.000 0.856 26 N CB 0.622 39.168 38.487 0.099 0.000 1.020 26 N HN 0.172 nan 8.380 nan 0.000 0.509 27 N N 0.887 119.631 118.700 0.073 0.000 2.284 27 N HA 0.371 5.162 4.740 0.086 0.000 0.289 27 N C -2.649 172.890 175.510 0.048 0.000 1.179 27 N CA -0.865 52.218 53.050 0.056 0.000 0.774 27 N CB 2.848 41.371 38.487 0.060 0.000 1.548 27 N HN -0.066 nan 8.380 nan 0.000 0.473 28 P HA 0.069 nan 4.420 nan 0.000 0.273 28 P C -0.053 177.274 177.300 0.045 0.000 1.250 28 P CA -0.205 62.911 63.100 0.028 0.000 0.793 28 P CB 0.373 32.077 31.700 0.006 0.000 1.011 29 S N 0.001 115.730 115.700 0.049 0.000 2.593 29 S HA 0.050 4.572 4.470 0.086 0.000 0.269 29 S C 1.060 175.719 174.600 0.098 0.000 1.334 29 S CA -0.476 57.775 58.200 0.085 0.000 1.015 29 S CB -0.088 63.157 63.200 0.075 0.000 0.912 29 S HN 0.421 nan 8.310 nan 0.000 0.541 30 F N 2.438 122.386 119.950 -0.003 0.000 2.126 30 F HA -0.099 4.486 4.527 0.097 0.000 0.299 30 F C 2.511 178.306 175.800 -0.008 0.000 1.096 30 F CA 2.195 60.190 58.000 -0.009 0.000 1.255 30 F CB -0.784 38.209 39.000 -0.011 0.000 0.997 30 F HN 0.659 nan 8.300 nan 0.000 0.479 31 S N -0.324 115.445 115.700 0.115 0.000 2.368 31 S HA -0.236 4.286 4.470 0.086 0.000 0.225 31 S C 1.818 176.387 174.600 -0.052 0.000 1.030 31 S CA 1.422 59.634 58.200 0.021 0.000 0.999 31 S CB -0.412 62.832 63.200 0.074 0.000 0.844 31 S HN 0.487 nan 8.310 nan 0.000 0.459 32 E N 1.336 121.519 120.200 -0.028 0.000 2.204 32 E HA -0.083 4.319 4.350 0.086 0.000 0.194 32 E C -0.129 176.428 176.600 -0.071 0.000 0.989 32 E CA 0.963 57.341 56.400 -0.036 0.000 0.824 32 E CB 0.214 29.908 29.700 -0.009 0.000 0.756 32 E HN 0.292 nan 8.360 nan 0.000 0.477 33 D N -1.906 118.423 120.400 -0.118 0.000 2.301 33 D HA 0.059 4.751 4.640 0.086 0.000 0.203 33 D C -2.421 173.726 176.300 -0.254 0.000 1.300 33 D CA -0.971 52.936 54.000 -0.155 0.000 0.899 33 D CB 1.319 42.065 40.800 -0.089 0.000 1.597 33 D HN -0.130 nan 8.370 nan 0.000 0.538 34 P HA 0.132 nan 4.420 nan 0.000 0.235 34 P C 1.374 178.487 177.300 -0.311 0.000 1.177 34 P CA 0.378 63.032 63.100 -0.744 0.000 0.785 34 P CB 0.428 31.414 31.700 -1.190 0.000 0.885 35 G N 1.555 110.246 108.800 -0.182 0.000 2.446 35 G HA2 -0.229 3.783 3.960 0.086 0.000 0.217 35 G HA3 -0.229 3.783 3.960 0.086 0.000 0.217 35 G C 1.659 176.532 174.900 -0.046 0.000 1.168 35 G CA 0.737 45.786 45.100 -0.084 0.000 0.771 35 G HN 0.137 nan 8.290 nan 0.000 0.551 36 K N 0.408 120.779 120.400 -0.048 0.000 1.987 36 K HA -0.017 4.354 4.320 0.086 0.000 0.216 36 K C 2.541 179.140 176.600 -0.002 0.000 1.051 36 K CA 0.887 57.161 56.287 -0.022 0.000 0.942 36 K CB -1.061 31.429 32.500 -0.016 0.000 0.722 36 K HN 0.341 nan 8.250 nan 0.000 0.444 37 L N 1.087 122.335 121.223 0.041 0.000 2.141 37 L HA -0.151 4.241 4.340 0.086 0.000 0.209 37 L C 2.382 179.299 176.870 0.079 0.000 1.094 37 L CA 1.120 56.009 54.840 0.081 0.000 0.763 37 L CB -0.607 41.569 42.059 0.194 0.000 0.908 37 L HN 0.258 nan 8.230 nan 0.000 0.437 38 T N -0.109 114.517 114.554 0.120 0.000 2.674 38 T HA -0.178 4.223 4.350 0.086 0.000 0.265 38 T C 2.020 176.726 174.700 0.011 0.000 1.039 38 T CA 1.375 63.534 62.100 0.098 0.000 1.150 38 T CB -0.278 68.657 68.868 0.111 0.000 0.864 38 T HN 0.445 nan 8.240 nan 0.000 0.427 39 A N 0.963 123.778 122.820 -0.009 0.000 1.978 39 A HA -0.019 4.353 4.320 0.086 0.000 0.220 39 A C 2.293 179.833 177.584 -0.074 0.000 1.170 39 A CA 1.362 53.379 52.037 -0.033 0.000 0.636 39 A CB -0.852 18.131 19.000 -0.029 0.000 0.810 39 A HN 0.486 nan 8.150 nan 0.000 0.448 40 L N -0.427 120.732 121.223 -0.107 0.000 2.005 40 L HA -0.097 4.294 4.340 0.086 0.000 0.207 40 L C 2.381 179.086 176.870 -0.275 0.000 1.072 40 L CA 1.574 56.281 54.840 -0.223 0.000 0.744 40 L CB -0.250 41.653 42.059 -0.260 0.000 0.895 40 L HN 0.419 nan 8.230 nan 0.000 0.433 41 I N -0.044 120.408 120.570 -0.197 0.000 2.208 41 I HA -0.343 3.878 4.170 0.086 0.000 0.245 41 I C 2.535 178.586 176.117 -0.109 0.000 1.097 41 I CA 1.847 63.043 61.300 -0.173 0.000 1.363 41 I CB -0.499 37.444 38.000 -0.095 0.000 1.051 41 I HN 0.475 nan 8.210 nan 0.000 0.413 42 E N 0.749 120.908 120.200 -0.067 0.000 2.058 42 E HA -0.280 4.122 4.350 0.086 0.000 0.194 42 E C 2.275 178.857 176.600 -0.030 0.000 0.997 42 E CA 1.914 58.295 56.400 -0.030 0.000 0.801 42 E CB -0.071 29.619 29.700 -0.017 0.000 0.746 42 E HN 0.333 nan 8.360 nan 0.000 0.450 43 S N -0.521 115.144 115.700 -0.058 0.000 2.351 43 S HA -0.158 4.364 4.470 0.086 0.000 0.220 43 S C 2.089 176.681 174.600 -0.013 0.000 1.035 43 S CA 1.539 59.715 58.200 -0.040 0.000 1.031 43 S CB -0.487 62.673 63.200 -0.066 0.000 0.928 43 S HN 0.275 nan 8.310 nan 0.000 0.433 44 V N 2.391 122.245 119.914 -0.100 0.000 2.324 44 V HA -0.214 3.958 4.120 0.086 0.000 0.250 44 V C 2.443 178.604 176.094 0.111 0.000 1.060 44 V CA 2.103 64.388 62.300 -0.025 0.000 1.042 44 V CB -0.812 30.748 31.823 -0.438 0.000 0.650 44 V HN 0.503 nan 8.190 nan 0.000 0.450 45 L N 0.156 121.405 121.223 0.043 0.000 2.129 45 L HA -0.240 4.152 4.340 0.086 0.000 0.212 45 L C 2.534 179.460 176.870 0.094 0.000 1.087 45 L CA 2.234 57.124 54.840 0.084 0.000 0.757 45 L CB -0.925 41.172 42.059 0.063 0.000 0.896 45 L HN 0.587 nan 8.230 nan 0.000 0.434 46 T N -4.404 110.196 114.554 0.076 0.000 2.953 46 T HA -0.095 4.307 4.350 0.086 0.000 0.247 46 T C 1.885 176.628 174.700 0.072 0.000 1.029 46 T CA 1.008 63.148 62.100 0.067 0.000 1.144 46 T CB -0.745 68.150 68.868 0.045 0.000 0.870 46 T HN 0.420 nan 8.240 nan 0.000 0.446 47 T N 0.932 115.538 114.554 0.086 0.000 2.708 47 T HA -0.185 4.217 4.350 0.086 0.000 0.266 47 T C 1.694 176.370 174.700 -0.040 0.000 1.037 47 T CA 1.540 63.655 62.100 0.025 0.000 1.146 47 T CB -0.814 68.065 68.868 0.018 0.000 0.865 47 T HN 0.525 nan 8.240 nan 0.000 0.435 48 H N 0.771 119.901 119.070 0.101 0.000 2.548 48 H HA 0.377 4.985 4.556 0.088 0.000 0.265 48 H C 0.985 176.268 175.328 -0.075 0.000 0.969 48 H CA 0.120 56.195 56.048 0.045 0.000 1.155 48 H CB -0.213 29.636 29.762 0.145 0.000 1.394 48 H HN 0.446 nan 8.280 nan 0.000 0.570 49 Q N 0.658 120.507 119.800 0.082 0.000 2.431 49 Q HA -0.132 4.260 4.340 0.086 0.000 0.344 49 Q C -2.359 173.636 176.000 -0.008 0.000 1.384 49 Q CA -0.425 55.402 55.803 0.039 0.000 0.984 49 Q CB -0.447 28.307 28.738 0.026 0.000 1.204 49 Q HN 0.373 nan 8.270 nan 0.000 0.392 50 P HA -0.024 nan 4.420 nan 0.000 0.268 50 P C 0.314 177.634 177.300 0.035 0.000 1.205 50 P CA 0.339 63.422 63.100 -0.030 0.000 0.771 50 P CB 0.797 32.551 31.700 0.090 0.000 0.858 51 T N -0.694 113.875 114.554 0.026 0.000 2.698 51 T HA 0.006 4.408 4.350 0.086 0.000 0.295 51 T C 0.967 175.713 174.700 0.077 0.000 1.007 51 T CA -0.375 61.775 62.100 0.083 0.000 0.980 51 T CB 0.077 68.965 68.868 0.033 0.000 1.036 51 T HN 0.501 nan 8.240 nan 0.000 0.526 52 W N 0.992 122.202 121.300 -0.150 0.000 2.354 52 W HA -0.082 4.571 4.660 -0.012 0.000 0.315 52 W C 1.697 178.075 176.519 -0.235 0.000 1.206 52 W CA 1.949 59.066 57.345 -0.380 0.000 1.290 52 W CB -0.679 28.398 29.460 -0.639 0.000 1.152 52 W HN 0.908 nan 8.180 nan 0.000 0.489 53 D N 0.265 120.747 120.400 0.137 0.000 2.116 53 D HA -0.268 4.424 4.640 0.086 0.000 0.193 53 D C 1.675 177.945 176.300 -0.049 0.000 0.998 53 D CA 2.060 56.070 54.000 0.016 0.000 0.836 53 D CB -0.516 40.336 40.800 0.086 0.000 0.951 53 D HN 0.137 nan 8.370 nan 0.000 0.449 54 D N -0.002 120.407 120.400 0.014 0.000 2.149 54 D HA -0.127 4.565 4.640 0.086 0.000 0.198 54 D C 2.081 178.471 176.300 0.149 0.000 0.990 54 D CA 0.707 54.764 54.000 0.096 0.000 0.839 54 D CB -0.508 40.255 40.800 -0.062 0.000 0.948 54 D HN 0.326 nan 8.370 nan 0.000 0.460 55 C N 1.039 120.343 119.300 0.007 0.000 2.440 55 C HA -0.083 4.429 4.460 0.086 0.000 0.278 55 C C 2.623 177.531 174.990 -0.137 0.000 1.295 55 C CA 0.202 59.210 59.018 -0.016 0.000 1.738 55 C CB -0.624 27.126 27.740 0.018 0.000 1.987 55 C HN 0.329 nan 8.230 nan 0.000 0.492 56 Q N 0.931 120.541 119.800 -0.316 0.000 2.061 56 Q HA -0.210 4.181 4.340 0.086 0.000 0.204 56 Q C 2.081 177.991 176.000 -0.149 0.000 0.984 56 Q CA 1.563 57.169 55.803 -0.328 0.000 0.846 56 Q CB -0.696 27.749 28.738 -0.488 0.000 0.902 56 Q HN 0.726 nan 8.270 nan 0.000 0.421 57 Q N -0.021 119.738 119.800 -0.068 0.000 2.050 57 Q HA -0.088 4.304 4.340 0.086 0.000 0.202 57 Q C 2.319 178.277 176.000 -0.070 0.000 0.980 57 Q CA 0.813 56.602 55.803 -0.023 0.000 0.840 57 Q CB -0.139 28.655 28.738 0.092 0.000 0.898 57 Q HN 0.319 nan 8.270 nan 0.000 0.424 58 L N 0.373 121.568 121.223 -0.047 0.000 1.956 58 L HA -0.284 4.108 4.340 0.086 0.000 0.216 58 L C 2.388 179.192 176.870 -0.110 0.000 1.073 58 L CA 1.442 56.208 54.840 -0.125 0.000 0.762 58 L CB -0.474 41.539 42.059 -0.076 0.000 0.889 58 L HN 0.322 nan 8.230 nan 0.000 0.433 59 L N -0.888 120.277 121.223 -0.097 0.000 2.083 59 L HA -0.161 4.231 4.340 0.086 0.000 0.209 59 L C 2.613 179.424 176.870 -0.098 0.000 1.083 59 L CA 1.303 56.078 54.840 -0.108 0.000 0.752 59 L CB -1.103 40.892 42.059 -0.107 0.000 0.899 59 L HN 0.371 nan 8.230 nan 0.000 0.433 60 G N -0.704 108.042 108.800 -0.090 0.000 2.440 60 G HA2 -0.244 3.768 3.960 0.086 0.000 0.218 60 G HA3 -0.244 3.768 3.960 0.086 0.000 0.218 60 G C 1.569 176.439 174.900 -0.051 0.000 1.154 60 G CA 1.449 46.509 45.100 -0.066 0.000 0.767 60 G HN 0.342 nan 8.290 nan 0.000 0.552 61 T N 0.699 115.207 114.554 -0.078 0.000 2.978 61 T HA 0.156 4.558 4.350 0.086 0.000 0.262 61 T C 2.204 176.883 174.700 -0.035 0.000 1.063 61 T CA 0.451 62.504 62.100 -0.078 0.000 1.140 61 T CB 0.026 68.760 68.868 -0.223 0.000 0.886 61 T HN 0.153 nan 8.240 nan 0.000 0.470 62 L N -0.050 121.145 121.223 -0.047 0.000 2.556 62 L HA 0.394 4.786 4.340 0.086 0.000 0.226 62 L C 0.121 176.987 176.870 -0.008 0.000 1.089 62 L CA 0.288 55.121 54.840 -0.012 0.000 0.864 62 L CB 0.130 42.177 42.059 -0.020 0.000 1.067 62 L HN 0.138 nan 8.230 nan 0.000 0.477 63 L N -0.396 120.800 121.223 -0.044 0.000 2.354 63 L HA 0.397 4.789 4.340 0.086 0.000 0.269 63 L C 0.334 177.186 176.870 -0.030 0.000 1.005 63 L CA -0.719 54.087 54.840 -0.057 0.000 0.819 63 L CB 1.970 43.926 42.059 -0.170 0.000 1.311 63 L HN -0.008 nan 8.230 nan 0.000 0.423 64 T N -1.549 113.002 114.554 -0.005 0.000 2.900 64 T HA 0.102 4.504 4.350 0.086 0.000 0.307 64 T C 1.459 176.149 174.700 -0.016 0.000 1.065 64 T CA 0.056 62.157 62.100 0.002 0.000 1.105 64 T CB 1.383 70.262 68.868 0.019 0.000 0.979 64 T HN 0.776 nan 8.240 nan 0.000 0.544 65 G N 1.628 110.423 108.800 -0.009 0.000 2.545 65 G HA2 -0.273 3.739 3.960 0.086 0.000 0.222 65 G HA3 -0.273 3.739 3.960 0.086 0.000 0.222 65 G C 1.160 176.054 174.900 -0.011 0.000 1.126 65 G CA 1.204 46.297 45.100 -0.011 0.000 0.754 65 G HN 0.862 nan 8.290 nan 0.000 0.583 66 E N 0.209 120.408 120.200 -0.002 0.000 2.318 66 E HA 0.121 4.523 4.350 0.086 0.000 0.193 66 E C 2.299 178.900 176.600 0.002 0.000 0.998 66 E CA 0.701 57.103 56.400 0.005 0.000 0.859 66 E CB -0.008 29.701 29.700 0.015 0.000 0.812 66 E HN 0.594 nan 8.360 nan 0.000 0.492 67 E N 1.110 121.305 120.200 -0.008 0.000 2.046 67 E HA -0.114 4.288 4.350 0.086 0.000 0.190 67 E C 1.866 178.388 176.600 -0.130 0.000 0.982 67 E CA 0.705 57.079 56.400 -0.042 0.000 0.800 67 E CB 0.001 29.676 29.700 -0.043 0.000 0.756 67 E HN 0.060 nan 8.360 nan 0.000 0.449 68 K N 0.928 121.257 120.400 -0.119 0.000 2.020 68 K HA -0.306 4.065 4.320 0.086 0.000 0.212 68 K C 2.330 178.891 176.600 -0.064 0.000 1.050 68 K CA 1.762 57.982 56.287 -0.112 0.000 0.929 68 K CB -0.011 32.443 32.500 -0.077 0.000 0.714 68 K HN -0.072 nan 8.250 nan 0.000 0.443 69 Q N 0.744 120.525 119.800 -0.032 0.000 2.096 69 Q HA -0.114 4.278 4.340 0.086 0.000 0.204 69 Q C 1.976 177.966 176.000 -0.016 0.000 0.982 69 Q CA 1.586 57.385 55.803 -0.007 0.000 0.850 69 Q CB -0.040 28.700 28.738 0.005 0.000 0.901 69 Q HN 0.222 nan 8.270 nan 0.000 0.422 70 R N -0.956 119.531 120.500 -0.021 0.000 2.103 70 R HA -0.143 4.249 4.340 0.086 0.000 0.242 70 R C 2.106 178.380 176.300 -0.044 0.000 1.142 70 R CA 1.669 57.759 56.100 -0.017 0.000 0.960 70 R CB -0.378 29.929 30.300 0.013 0.000 0.858 70 R HN 0.207 nan 8.270 nan 0.000 0.439 71 V N 1.111 120.975 119.914 -0.083 0.000 2.379 71 V HA -0.175 3.997 4.120 0.086 0.000 0.245 71 V C 2.271 178.295 176.094 -0.118 0.000 1.044 71 V CA 1.358 63.588 62.300 -0.117 0.000 1.036 71 V CB -0.299 31.402 31.823 -0.203 0.000 0.664 71 V HN 0.281 nan 8.190 nan 0.000 0.453 72 L N -0.821 120.367 121.223 -0.058 0.000 2.109 72 L HA -0.109 4.283 4.340 0.086 0.000 0.207 72 L C 2.377 179.181 176.870 -0.110 0.000 1.086 72 L CA 1.261 56.097 54.840 -0.007 0.000 0.760 72 L CB -0.488 41.658 42.059 0.145 0.000 0.910 72 L HN 0.291 nan 8.230 nan 0.000 0.437 73 L N -0.451 120.731 121.223 -0.068 0.000 2.131 73 L HA -0.170 4.222 4.340 0.086 0.000 0.210 73 L C 2.666 179.461 176.870 -0.125 0.000 1.092 73 L CA 0.943 55.740 54.840 -0.071 0.000 0.759 73 L CB -0.287 41.753 42.059 -0.032 0.000 0.903 73 L HN 0.269 nan 8.230 nan 0.000 0.435 74 E N -0.272 119.840 120.200 -0.147 0.000 2.158 74 E HA -0.079 4.323 4.350 0.086 0.000 0.191 74 E C 2.237 178.694 176.600 -0.239 0.000 0.982 74 E CA 1.051 57.364 56.400 -0.145 0.000 0.823 74 E CB 0.013 29.654 29.700 -0.098 0.000 0.766 74 E HN 0.436 nan 8.360 nan 0.000 0.468 75 A N 1.295 123.861 122.820 -0.422 0.000 1.898 75 A HA -0.151 4.221 4.320 0.086 0.000 0.216 75 A C 2.186 179.358 177.584 -0.686 0.000 1.181 75 A CA 1.185 52.782 52.037 -0.732 0.000 0.620 75 A CB -0.318 17.755 19.000 -1.546 0.000 0.819 75 A HN 0.079 nan 8.150 nan 0.000 0.442 76 R N -0.466 119.704 120.500 -0.550 0.000 2.075 76 R HA -0.090 4.302 4.340 0.086 0.000 0.232 76 R C 2.326 178.551 176.300 -0.126 0.000 1.126 76 R CA 1.573 57.532 56.100 -0.235 0.000 0.963 76 R CB -0.258 29.991 30.300 -0.085 0.000 0.858 76 R HN 0.579 nan 8.270 nan 0.000 0.435 77 K N 0.619 120.944 120.400 -0.124 0.000 2.152 77 K HA -0.106 4.265 4.320 0.086 0.000 0.206 77 K C 1.659 178.216 176.600 -0.070 0.000 1.048 77 K CA 1.447 57.690 56.287 -0.074 0.000 0.933 77 K CB -0.020 32.442 32.500 -0.064 0.000 0.721 77 K HN 0.181 nan 8.250 nan 0.000 0.447 78 A N 0.812 123.568 122.820 -0.106 0.000 2.235 78 A HA 0.106 4.477 4.320 0.086 0.000 0.208 78 A C 0.545 178.103 177.584 -0.043 0.000 1.172 78 A CA -0.027 51.965 52.037 -0.076 0.000 0.786 78 A CB -0.059 18.885 19.000 -0.094 0.000 0.804 78 A HN 0.091 nan 8.150 nan 0.000 0.479 79 V N 1.568 121.463 119.914 -0.031 0.000 2.901 79 V HA 0.098 4.270 4.120 0.086 0.000 0.307 79 V C 0.366 176.472 176.094 0.021 0.000 1.084 79 V CA 0.407 62.721 62.300 0.023 0.000 1.184 79 V CB 0.168 32.025 31.823 0.057 0.000 0.941 79 V HN 0.501 nan 8.190 nan 0.000 0.493 80 R N 2.167 122.685 120.500 0.031 0.000 2.673 80 R HA 0.566 4.958 4.340 0.086 0.000 0.281 80 R C 0.063 176.380 176.300 0.029 0.000 0.991 80 R CA -0.355 55.759 56.100 0.023 0.000 0.896 80 R CB 1.913 32.222 30.300 0.014 0.000 1.201 80 R HN 0.860 nan 8.270 nan 0.000 0.457 81 G N 0.459 109.273 108.800 0.023 0.000 2.528 81 G HA2 0.111 4.123 3.960 0.086 0.000 0.289 81 G HA3 0.111 4.123 3.960 0.086 0.000 0.289 81 G C 0.848 175.758 174.900 0.016 0.000 1.192 81 G CA -0.522 44.592 45.100 0.024 0.000 0.921 81 G HN 0.654 nan 8.290 nan 0.000 0.512 82 N N -0.144 118.564 118.700 0.014 0.000 2.322 82 N HA -0.196 4.596 4.740 0.086 0.000 0.189 82 N C 1.064 176.577 175.510 0.005 0.000 1.012 82 N CA 2.019 55.073 53.050 0.007 0.000 0.880 82 N CB -0.181 38.310 38.487 0.006 0.000 0.967 82 N HN 0.541 nan 8.380 nan 0.000 0.439 83 D N -2.714 117.690 120.400 0.007 0.000 2.328 83 D HA 0.213 4.904 4.640 0.086 0.000 0.221 83 D C 1.270 177.573 176.300 0.004 0.000 1.072 83 D CA 0.213 54.216 54.000 0.005 0.000 0.850 83 D CB -0.444 40.359 40.800 0.006 0.000 0.922 83 D HN 0.381 nan 8.370 nan 0.000 0.516 84 G N 0.098 108.901 108.800 0.005 0.000 2.179 84 G HA2 -0.330 3.682 3.960 0.086 0.000 0.260 84 G HA3 -0.330 3.682 3.960 0.086 0.000 0.260 84 G C 0.268 175.171 174.900 0.004 0.000 0.977 84 G CA 0.082 45.185 45.100 0.004 0.000 0.641 84 G HN 0.503 nan 8.290 nan 0.000 0.533 85 R N 0.302 120.805 120.500 0.006 0.000 2.758 85 R HA 0.576 4.968 4.340 0.086 0.000 0.265 85 R C -2.628 173.676 176.300 0.008 0.000 1.016 85 R CA -2.217 53.886 56.100 0.006 0.000 1.040 85 R CB 0.959 31.263 30.300 0.005 0.000 1.152 85 R HN 0.014 nan 8.270 nan 0.000 0.503 86 P HA -0.058 nan 4.420 nan 0.000 0.266 86 P C -0.650 176.657 177.300 0.011 0.000 1.193 86 P CA 0.309 63.412 63.100 0.006 0.000 0.770 86 P CB 0.655 32.356 31.700 0.001 0.000 0.836 87 T N 1.641 116.205 114.554 0.017 0.000 2.921 87 T HA 0.315 4.716 4.350 0.086 0.000 0.297 87 T C -0.114 174.601 174.700 0.025 0.000 1.013 87 T CA -0.448 61.665 62.100 0.022 0.000 0.990 87 T CB 0.710 69.596 68.868 0.030 0.000 1.023 87 T HN 0.141 nan 8.240 nan 0.000 0.447 88 Q N 3.515 123.328 119.800 0.022 0.000 2.188 88 Q HA 0.429 4.821 4.340 0.086 0.000 0.212 88 Q C 0.108 176.126 176.000 0.030 0.000 0.846 88 Q CA -0.106 55.712 55.803 0.025 0.000 0.989 88 Q CB 0.154 28.903 28.738 0.018 0.000 1.114 88 Q HN 0.630 nan 8.270 nan 0.000 0.488 89 L N 2.720 123.962 121.223 0.032 0.000 2.654 89 L HA 0.006 4.398 4.340 0.086 0.000 0.271 89 L C -1.366 175.531 176.870 0.045 0.000 1.169 89 L CA -1.009 53.851 54.840 0.035 0.000 0.947 89 L CB 0.465 42.545 42.059 0.034 0.000 1.232 89 L HN 0.082 nan 8.230 nan 0.000 0.486 90 P HA -0.179 nan 4.420 nan 0.000 0.216 90 P C 1.083 178.418 177.300 0.059 0.000 1.150 90 P CA 1.219 64.350 63.100 0.051 0.000 0.837 90 P CB -0.069 31.655 31.700 0.040 0.000 0.786 91 N N 0.134 118.864 118.700 0.051 0.000 2.223 91 N HA -0.188 4.604 4.740 0.086 0.000 0.185 91 N C 1.594 177.150 175.510 0.076 0.000 1.016 91 N CA 1.417 54.501 53.050 0.055 0.000 0.863 91 N CB -0.861 37.652 38.487 0.043 0.000 0.983 91 N HN 0.257 nan 8.380 nan 0.000 0.429 92 E N 0.461 120.706 120.200 0.075 0.000 2.051 92 E HA -0.011 4.391 4.350 0.086 0.000 0.189 92 E C 2.115 178.787 176.600 0.120 0.000 0.979 92 E CA 0.673 57.127 56.400 0.091 0.000 0.803 92 E CB 0.156 29.897 29.700 0.069 0.000 0.761 92 E HN 0.079 nan 8.360 nan 0.000 0.451 93 V N 2.051 122.031 119.914 0.110 0.000 2.324 93 V HA -0.278 3.894 4.120 0.086 0.000 0.250 93 V C 1.541 177.754 176.094 0.199 0.000 1.060 93 V CA 2.029 64.413 62.300 0.140 0.000 1.042 93 V CB -0.395 31.493 31.823 0.109 0.000 0.650 93 V HN 0.249 nan 8.190 nan 0.000 0.450 94 D N -0.140 120.357 120.400 0.162 0.000 2.234 94 D HA 0.038 4.730 4.640 0.086 0.000 0.205 94 D C 2.151 178.557 176.300 0.177 0.000 0.962 94 D CA 1.270 55.366 54.000 0.160 0.000 0.855 94 D CB -0.075 40.779 40.800 0.090 0.000 0.951 94 D HN 0.453 nan 8.370 nan 0.000 0.500 95 A N 0.716 123.648 122.820 0.187 0.000 1.968 95 A HA 0.116 4.488 4.320 0.086 0.000 0.217 95 A C 2.174 179.980 177.584 0.370 0.000 1.169 95 A CA 1.681 53.857 52.037 0.232 0.000 0.638 95 A CB -0.155 18.971 19.000 0.211 0.000 0.812 95 A HN 0.222 nan 8.150 nan 0.000 0.446 96 A N -2.280 120.760 122.820 0.367 0.000 1.924 96 A HA 0.441 4.812 4.320 0.086 0.000 0.211 96 A C 0.630 178.572 177.584 0.596 0.000 1.198 96 A CA 0.550 52.843 52.037 0.427 0.000 0.657 96 A CB -0.028 19.151 19.000 0.298 0.000 0.852 96 A HN 0.510 nan 8.150 nan 0.000 0.454 97 F N 1.409 121.587 119.950 0.381 0.000 2.550 97 F HA 0.430 5.003 4.527 0.078 0.000 0.348 97 F C -2.818 173.232 175.800 0.417 0.000 1.219 97 F CA -2.903 55.357 58.000 0.434 0.000 1.203 97 F CB 1.429 40.538 39.000 0.183 0.000 1.436 97 F HN -0.031 nan 8.300 nan 0.000 0.541 98 P HA 0.140 nan 4.420 nan 0.000 0.271 98 P C 0.611 178.098 177.300 0.311 0.000 1.216 98 P CA 0.047 63.239 63.100 0.154 0.000 0.776 98 P CB 1.218 32.755 31.700 -0.272 0.000 0.881 99 L N 0.214 121.588 121.223 0.251 0.000 2.477 99 L HA 0.130 4.522 4.340 0.086 0.000 0.220 99 L C 0.963 178.026 176.870 0.322 0.000 1.106 99 L CA 0.751 55.779 54.840 0.313 0.000 0.851 99 L CB -0.125 42.061 42.059 0.213 0.000 0.994 99 L HN 0.333 nan 8.230 nan 0.000 0.462 100 E N 0.854 121.087 120.200 0.055 0.000 2.195 100 E HA 0.221 4.623 4.350 0.086 0.000 0.271 100 E C -0.596 175.535 176.600 -0.781 0.000 0.923 100 E CA -0.815 55.494 56.400 -0.153 0.000 0.790 100 E CB 1.989 31.596 29.700 -0.155 0.000 1.155 100 E HN 0.006 nan 8.360 nan 0.000 0.402 101 R N 3.490 123.338 120.500 -1.087 0.000 2.526 101 R HA -0.031 4.361 4.340 0.086 0.000 0.319 101 R C -1.936 173.633 176.300 -1.219 0.000 0.888 101 R CA -0.340 54.747 56.100 -1.689 0.000 1.127 101 R CB 0.027 29.866 30.300 -0.768 0.000 0.888 101 R HN 0.221 nan 8.270 nan 0.000 0.410 102 P HA 0.128 nan 4.420 nan 0.000 0.278 102 P C -1.241 175.540 177.300 -0.865 0.000 1.266 102 P CA -0.450 61.926 63.100 -1.205 0.000 0.807 102 P CB 0.818 31.298 31.700 -2.033 0.000 1.094 103 D N -0.226 119.845 120.400 -0.549 0.000 2.970 103 D HA 0.114 4.806 4.640 0.086 0.000 0.282 103 D C -0.524 175.727 176.300 -0.082 0.000 1.291 103 D CA -0.542 53.281 54.000 -0.294 0.000 0.967 103 D CB -0.511 40.175 40.800 -0.190 0.000 1.017 103 D HN 0.155 nan 8.370 nan 0.000 0.512 104 W N 1.008 122.186 121.300 -0.203 0.000 2.181 104 W HA 0.291 5.018 4.660 0.111 0.000 0.335 104 W C 0.609 177.074 176.519 -0.091 0.000 1.310 104 W CA -0.497 56.778 57.345 -0.118 0.000 1.226 104 W CB 0.275 29.683 29.460 -0.087 0.000 1.155 104 W HN 0.157 nan 8.180 nan 0.000 0.565 105 D N 2.840 123.324 120.400 0.140 0.000 2.461 105 D HA 0.043 4.735 4.640 0.086 0.000 0.240 105 D C 0.678 176.958 176.300 -0.033 0.000 1.094 105 D CA -0.644 53.323 54.000 -0.054 0.000 0.868 105 D CB 0.500 41.249 40.800 -0.084 0.000 1.062 105 D HN 0.330 nan 8.370 nan 0.000 0.530 106 Y N 1.640 121.986 120.300 0.076 0.000 2.483 106 Y HA -0.082 4.518 4.550 0.083 0.000 0.291 106 Y C 1.935 177.869 175.900 0.057 0.000 1.143 106 Y CA 1.238 59.382 58.100 0.074 0.000 1.289 106 Y CB -1.139 37.371 38.460 0.083 0.000 0.983 106 Y HN 0.274 nan 8.280 nan 0.000 0.556 107 T N -1.965 112.532 114.554 -0.095 0.000 3.160 107 T HA 0.077 4.479 4.350 0.086 0.000 0.257 107 T C 0.700 175.404 174.700 0.008 0.000 1.147 107 T CA 0.406 62.504 62.100 -0.004 0.000 1.064 107 T CB -0.946 67.869 68.868 -0.089 0.000 0.949 107 T HN 0.539 nan 8.240 nan 0.000 0.526 108 T N -2.633 111.926 114.554 0.007 0.000 2.924 108 T HA 0.461 4.863 4.350 0.086 0.000 0.291 108 T C 1.075 175.785 174.700 0.017 0.000 1.045 108 T CA -0.383 61.722 62.100 0.008 0.000 1.015 108 T CB 1.721 70.586 68.868 -0.005 0.000 1.103 108 T HN -0.074 nan 8.240 nan 0.000 0.496 109 T N 1.071 115.626 114.554 0.003 0.000 2.652 109 T HA -0.128 4.274 4.350 0.086 0.000 0.267 109 T C 1.765 176.442 174.700 -0.039 0.000 1.039 109 T CA 2.053 64.146 62.100 -0.012 0.000 1.153 109 T CB -0.428 68.429 68.868 -0.018 0.000 0.863 109 T HN 0.909 nan 8.240 nan 0.000 0.428 110 E N 0.917 121.092 120.200 -0.042 0.000 2.208 110 E HA -0.018 4.384 4.350 0.086 0.000 0.193 110 E C 2.421 178.971 176.600 -0.082 0.000 0.988 110 E CA 1.064 57.409 56.400 -0.091 0.000 0.828 110 E CB -0.583 29.084 29.700 -0.056 0.000 0.763 110 E HN 0.478 nan 8.360 nan 0.000 0.478 111 G N 1.392 110.192 108.800 -0.000 0.000 2.404 111 G HA2 -0.248 3.764 3.960 0.086 0.000 0.215 111 G HA3 -0.248 3.764 3.960 0.086 0.000 0.215 111 G C 1.767 176.661 174.900 -0.008 0.000 1.174 111 G CA 0.684 45.802 45.100 0.030 0.000 0.780 111 G HN 0.148 nan 8.290 nan 0.000 0.537 112 R N 0.233 120.745 120.500 0.020 0.000 2.117 112 R HA -0.090 4.302 4.340 0.086 0.000 0.243 112 R C 2.477 178.747 176.300 -0.050 0.000 1.143 112 R CA 1.454 57.568 56.100 0.022 0.000 0.968 112 R CB -0.170 30.155 30.300 0.042 0.000 0.863 112 R HN 0.311 nan 8.270 nan 0.000 0.444 113 N N -0.328 118.298 118.700 -0.124 0.000 2.142 113 N HA -0.148 4.644 4.740 0.086 0.000 0.186 113 N C 1.640 176.986 175.510 -0.274 0.000 1.023 113 N CA 1.085 54.023 53.050 -0.186 0.000 0.852 113 N CB -0.447 37.900 38.487 -0.233 0.000 0.998 113 N HN 0.349 nan 8.380 nan 0.000 0.424 114 H N 1.050 119.864 119.070 -0.427 0.000 2.352 114 H HA -0.016 4.595 4.556 0.092 0.000 0.299 114 H C 2.303 177.234 175.328 -0.661 0.000 1.097 114 H CA 0.839 56.395 56.048 -0.818 0.000 1.311 114 H CB -0.283 28.377 29.762 -1.837 0.000 1.377 114 H HN 0.151 nan 8.280 nan 0.000 0.504 115 L N -0.194 120.886 121.223 -0.239 0.000 2.017 115 L HA -0.165 4.227 4.340 0.086 0.000 0.208 115 L C 2.752 179.692 176.870 0.117 0.000 1.073 115 L CA 0.686 55.569 54.840 0.073 0.000 0.745 115 L CB -0.357 41.801 42.059 0.164 0.000 0.894 115 L HN 0.036 nan 8.230 nan 0.000 0.432 116 V N -0.305 119.634 119.914 0.041 0.000 2.287 116 V HA -0.321 3.851 4.120 0.086 0.000 0.248 116 V C 2.360 178.498 176.094 0.075 0.000 1.053 116 V CA 1.831 64.163 62.300 0.054 0.000 1.027 116 V CB -0.545 31.286 31.823 0.013 0.000 0.646 116 V HN 0.325 nan 8.190 nan 0.000 0.447 117 L N -0.720 120.529 121.223 0.043 0.000 2.017 117 L HA -0.172 4.220 4.340 0.086 0.000 0.208 117 L C 2.293 179.278 176.870 0.191 0.000 1.073 117 L CA 2.035 56.924 54.840 0.081 0.000 0.745 117 L CB -1.012 41.069 42.059 0.036 0.000 0.894 117 L HN 0.443 nan 8.230 nan 0.000 0.432 118 Y N 0.444 120.831 120.300 0.144 0.000 2.114 118 Y HA -0.308 4.285 4.550 0.073 0.000 0.282 118 Y C 2.701 178.758 175.900 0.262 0.000 1.165 118 Y CA 2.129 60.390 58.100 0.269 0.000 1.148 118 Y CB -0.133 38.544 38.460 0.361 0.000 0.972 118 Y HN 0.165 nan 8.280 nan 0.000 0.504 119 R N -0.331 120.354 120.500 0.308 0.000 2.081 119 R HA -0.202 4.189 4.340 0.086 0.000 0.235 119 R C 2.308 178.673 176.300 0.108 0.000 1.131 119 R CA 1.831 58.050 56.100 0.198 0.000 0.960 119 R CB -0.471 29.938 30.300 0.183 0.000 0.856 119 R HN 0.470 nan 8.270 nan 0.000 0.436 120 Q N 0.644 120.502 119.800 0.097 0.000 2.061 120 Q HA -0.153 4.239 4.340 0.086 0.000 0.204 120 Q C 2.237 178.263 176.000 0.043 0.000 0.984 120 Q CA 1.504 57.343 55.803 0.059 0.000 0.846 120 Q CB -0.168 28.600 28.738 0.051 0.000 0.902 120 Q HN 0.311 nan 8.270 nan 0.000 0.421 121 L N 0.182 121.447 121.223 0.069 0.000 2.017 121 L HA -0.212 4.180 4.340 0.086 0.000 0.208 121 L C 2.390 179.227 176.870 -0.055 0.000 1.073 121 L CA 0.911 55.758 54.840 0.011 0.000 0.745 121 L CB -0.476 41.650 42.059 0.112 0.000 0.894 121 L HN 0.320 nan 8.230 nan 0.000 0.432 122 L N -0.408 120.861 121.223 0.077 0.000 2.079 122 L HA -0.260 4.132 4.340 0.086 0.000 0.210 122 L C 2.532 179.396 176.870 -0.009 0.000 1.081 122 L CA 1.164 56.036 54.840 0.053 0.000 0.752 122 L CB -0.054 42.030 42.059 0.043 0.000 0.896 122 L HN 0.257 nan 8.230 nan 0.000 0.433 123 L N 0.159 121.385 121.223 0.004 0.000 1.988 123 L HA -0.115 4.277 4.340 0.086 0.000 0.207 123 L C 2.692 179.554 176.870 -0.013 0.000 1.071 123 L CA 2.147 56.989 54.840 0.003 0.000 0.744 123 L CB -1.164 40.903 42.059 0.014 0.000 0.893 123 L HN 0.238 nan 8.230 nan 0.000 0.433 124 A N -0.222 122.581 122.820 -0.028 0.000 1.915 124 A HA -0.260 4.112 4.320 0.086 0.000 0.220 124 A C 2.360 179.906 177.584 -0.064 0.000 1.198 124 A CA 2.355 54.365 52.037 -0.045 0.000 0.647 124 A CB -1.827 17.136 19.000 -0.062 0.000 0.825 124 A HN 0.605 nan 8.150 nan 0.000 0.456 125 G N -0.366 108.365 108.800 -0.116 0.000 2.545 125 G HA2 -0.252 3.760 3.960 0.086 0.000 0.217 125 G HA3 -0.252 3.760 3.960 0.086 0.000 0.217 125 G C 1.563 176.435 174.900 -0.046 0.000 1.218 125 G CA 1.249 46.270 45.100 -0.132 0.000 0.787 125 G HN 0.476 nan 8.290 nan 0.000 0.571 126 L N -0.006 121.204 121.223 -0.021 0.000 2.079 126 L HA -0.165 4.227 4.340 0.086 0.000 0.210 126 L C 3.201 180.175 176.870 0.174 0.000 1.081 126 L CA 1.491 56.375 54.840 0.073 0.000 0.752 126 L CB -0.457 41.641 42.059 0.064 0.000 0.896 126 L HN 0.314 nan 8.230 nan 0.000 0.433 127 Q N -0.405 119.442 119.800 0.078 0.000 2.046 127 Q HA -0.168 4.224 4.340 0.086 0.000 0.200 127 Q C 2.050 178.076 176.000 0.042 0.000 0.975 127 Q CA 1.539 57.374 55.803 0.054 0.000 0.836 127 Q CB -0.108 28.641 28.738 0.019 0.000 0.896 127 Q HN 0.536 nan 8.270 nan 0.000 0.428 128 N N 0.699 119.414 118.700 0.025 0.000 2.135 128 N HA -0.077 4.715 4.740 0.086 0.000 0.186 128 N C 1.674 177.206 175.510 0.038 0.000 1.027 128 N CA 1.264 54.322 53.050 0.013 0.000 0.849 128 N CB -0.496 37.984 38.487 -0.012 0.000 1.002 128 N HN 0.201 nan 8.380 nan 0.000 0.425 129 A N 0.760 123.623 122.820 0.071 0.000 1.986 129 A HA -0.057 4.315 4.320 0.086 0.000 0.220 129 A C 2.340 180.020 177.584 0.160 0.000 1.171 129 A CA 2.002 54.114 52.037 0.125 0.000 0.640 129 A CB -1.187 17.905 19.000 0.154 0.000 0.811 129 A HN 0.378 nan 8.150 nan 0.000 0.451 130 G N -0.716 108.169 108.800 0.143 0.000 2.404 130 G HA2 0.164 4.176 3.960 0.086 0.000 0.215 130 G HA3 0.164 4.176 3.960 0.086 0.000 0.215 130 G C 1.248 176.114 174.900 -0.056 0.000 1.174 130 G CA 1.360 46.426 45.100 -0.055 0.000 0.780 130 G HN 0.909 nan 8.290 nan 0.000 0.537 131 R N 0.000 120.488 120.500 -0.020 0.000 2.786 131 R HA 0.000 4.392 4.340 0.086 0.000 0.208 131 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 131 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535