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 1sd9_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAS GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLRKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.500 175.510 -0.017 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 4 I N 1.742 122.297 120.570 -0.026 0.000 2.545 4 I HA 0.422 4.592 4.170 0.000 0.000 0.292 4 I C -0.318 175.772 176.117 -0.046 0.000 1.040 4 I CA -0.540 60.742 61.300 -0.030 0.000 1.068 4 I CB 2.348 40.327 38.000 -0.034 0.000 1.251 4 I HN 0.229 nan 8.210 nan 0.000 0.424 5 T N 6.333 120.858 114.554 -0.048 0.000 2.841 5 T HA 0.576 4.926 4.350 0.000 0.000 0.283 5 T C -0.689 173.955 174.700 -0.093 0.000 1.000 5 T CA -0.396 61.642 62.100 -0.103 0.000 0.977 5 T CB 1.922 70.712 68.868 -0.130 0.000 0.979 5 T HN 0.426 nan 8.240 nan 0.000 0.446 6 I N 2.746 123.235 120.570 -0.135 0.000 2.436 6 I HA 0.456 4.626 4.170 0.000 0.000 0.289 6 I C -1.328 174.735 176.117 -0.090 0.000 1.010 6 I CA -1.189 60.081 61.300 -0.049 0.000 1.098 6 I CB 1.135 39.121 38.000 -0.024 0.000 1.266 6 I HN 0.629 nan 8.210 nan 0.000 0.434 7 Y N 6.933 127.285 120.300 0.086 0.000 2.585 7 Y HA 0.243 4.793 4.550 0.000 0.000 0.354 7 Y C 0.006 176.074 175.900 0.280 0.000 1.024 7 Y CA -0.007 58.187 58.100 0.156 0.000 1.321 7 Y CB -0.174 38.285 38.460 -0.001 0.000 1.151 7 Y HN 0.510 nan 8.280 nan 0.000 0.525 8 H N 2.824 122.097 119.070 0.338 0.000 2.472 8 H HA 0.416 4.972 4.556 0.000 0.000 0.338 8 H C -1.055 174.452 175.328 0.298 0.000 1.133 8 H CA -1.274 54.926 56.048 0.253 0.000 1.216 8 H CB 1.154 30.981 29.762 0.108 0.000 1.497 8 H HN 0.510 nan 8.280 nan 0.000 0.500 9 N N 5.211 123.796 118.700 -0.191 0.000 2.531 9 N HA 0.245 4.985 4.740 0.000 0.000 0.268 9 N C -2.331 172.834 175.510 -0.575 0.000 1.023 9 N CA -2.380 50.492 53.050 -0.297 0.000 0.896 9 N CB 1.825 40.318 38.487 0.011 0.000 1.233 9 N HN 0.380 nan 8.380 nan 0.000 0.512 10 P HA -0.024 nan 4.420 nan 0.000 0.223 10 P C 0.398 177.628 177.300 -0.117 0.000 1.144 10 P CA 0.808 63.716 63.100 -0.321 0.000 0.783 10 P CB 0.278 31.898 31.700 -0.132 0.000 0.771 11 A N -1.284 121.469 122.820 -0.112 0.000 2.337 11 A HA 0.200 4.520 4.320 0.000 0.000 0.227 11 A C 0.948 178.521 177.584 -0.019 0.000 1.259 11 A CA 0.189 52.197 52.037 -0.048 0.000 0.870 11 A CB -0.528 18.444 19.000 -0.048 0.000 0.927 11 A HN 0.157 nan 8.150 nan 0.000 0.497 12 S N -0.736 114.957 115.700 -0.012 0.000 2.474 12 S HA 0.484 4.954 4.470 0.000 0.000 0.321 12 S C 1.362 175.995 174.600 0.056 0.000 1.080 12 S CA 0.034 58.251 58.200 0.028 0.000 1.106 12 S CB 0.999 64.229 63.200 0.050 0.000 0.984 12 S HN 0.459 nan 8.310 nan 0.000 0.464 13 G N 3.441 112.272 108.800 0.052 0.000 2.440 13 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 13 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 13 G C 1.229 176.179 174.900 0.083 0.000 1.154 13 G CA 1.564 46.703 45.100 0.064 0.000 0.767 13 G HN 0.706 nan 8.290 nan 0.000 0.552 14 T N 0.503 115.100 114.554 0.071 0.000 2.746 14 T HA -0.127 4.223 4.350 0.000 0.000 0.267 14 T C 2.646 177.406 174.700 0.099 0.000 1.039 14 T CA 1.587 63.730 62.100 0.072 0.000 1.142 14 T CB -0.301 68.597 68.868 0.050 0.000 0.866 14 T HN 0.297 nan 8.240 nan 0.000 0.444 15 S N 0.384 116.161 115.700 0.129 0.000 2.368 15 S HA -0.049 4.422 4.470 0.000 0.000 0.224 15 S C 2.224 176.984 174.600 0.267 0.000 1.029 15 S CA 0.844 59.175 58.200 0.218 0.000 0.988 15 S CB -0.130 63.225 63.200 0.260 0.000 0.838 15 S HN 0.393 nan 8.310 nan 0.000 0.462 16 R N 1.026 121.672 120.500 0.244 0.000 2.073 16 R HA -0.014 4.326 4.340 0.000 0.000 0.234 16 R C 2.137 178.531 176.300 0.156 0.000 1.134 16 R CA 1.595 57.828 56.100 0.221 0.000 0.952 16 R CB -0.481 29.922 30.300 0.171 0.000 0.850 16 R HN 0.396 nan 8.270 nan 0.000 0.433 17 N N -0.059 118.734 118.700 0.155 0.000 2.166 17 N HA -0.113 4.627 4.740 0.000 0.000 0.186 17 N C 1.691 177.249 175.510 0.080 0.000 1.019 17 N CA 1.660 54.831 53.050 0.201 0.000 0.856 17 N CB -0.397 38.210 38.487 0.200 0.000 0.993 17 N HN 0.204 nan 8.380 nan 0.000 0.426 18 T N 1.821 116.395 114.554 0.033 0.000 2.708 18 T HA -0.105 4.245 4.350 0.000 0.000 0.266 18 T C 1.963 176.620 174.700 -0.072 0.000 1.037 18 T CA 0.579 62.655 62.100 -0.041 0.000 1.146 18 T CB -0.355 68.515 68.868 0.003 0.000 0.865 18 T HN 0.084 nan 8.240 nan 0.000 0.435 19 L N 1.698 122.894 121.223 -0.045 0.000 2.042 19 L HA -0.068 4.272 4.340 0.000 0.000 0.210 19 L C 2.262 179.095 176.870 -0.062 0.000 1.076 19 L CA 1.838 56.612 54.840 -0.110 0.000 0.749 19 L CB -0.720 41.187 42.059 -0.253 0.000 0.893 19 L HN 0.103 nan 8.230 nan 0.000 0.432 20 E N -0.807 119.405 120.200 0.021 0.000 2.150 20 E HA -0.203 4.147 4.350 0.000 0.000 0.193 20 E C 2.239 178.838 176.600 -0.002 0.000 0.985 20 E CA 1.374 57.843 56.400 0.115 0.000 0.814 20 E CB -0.336 29.557 29.700 0.322 0.000 0.752 20 E HN 0.580 nan 8.360 nan 0.000 0.466 21 M N 0.132 119.542 119.600 -0.315 0.000 2.175 21 M HA -0.080 4.400 4.480 0.000 0.000 0.264 21 M C 2.276 178.429 176.300 -0.245 0.000 1.063 21 M CA 0.987 55.946 55.300 -0.568 0.000 1.119 21 M CB -0.191 31.966 32.600 -0.738 0.000 1.377 21 M HN 0.044 nan 8.290 nan 0.000 0.415 22 I N -0.227 120.247 120.570 -0.159 0.000 2.163 22 I HA -0.331 3.839 4.170 0.000 0.000 0.243 22 I C 2.402 178.478 176.117 -0.068 0.000 1.085 22 I CA 1.500 62.739 61.300 -0.101 0.000 1.347 22 I CB -0.432 37.517 38.000 -0.085 0.000 1.044 22 I HN 0.251 nan 8.210 nan 0.000 0.408 23 R N 0.401 120.871 120.500 -0.050 0.000 2.120 23 R HA -0.170 4.170 4.340 0.000 0.000 0.234 23 R C 2.019 178.320 176.300 0.001 0.000 1.123 23 R CA 1.447 57.536 56.100 -0.018 0.000 0.975 23 R CB -0.609 29.691 30.300 0.001 0.000 0.866 23 R HN 0.487 nan 8.270 nan 0.000 0.446 24 N N 0.731 119.437 118.700 0.010 0.000 2.550 24 N HA -0.095 4.645 4.740 0.000 0.000 0.186 24 N C 1.066 176.579 175.510 0.006 0.000 1.110 24 N CA 0.884 53.960 53.050 0.043 0.000 0.912 24 N CB 0.208 38.770 38.487 0.125 0.000 0.968 24 N HN 0.179 nan 8.380 nan 0.000 0.448 25 S N -1.197 114.487 115.700 -0.026 0.000 2.593 25 S HA 0.224 4.694 4.470 0.000 0.000 0.217 25 S C 1.243 175.834 174.600 -0.015 0.000 0.966 25 S CA 0.518 58.703 58.200 -0.025 0.000 0.914 25 S CB 0.433 63.608 63.200 -0.042 0.000 0.776 25 S HN 0.373 nan 8.310 nan 0.000 0.523 26 G N 0.542 109.335 108.800 -0.010 0.000 2.163 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 26 G C 0.115 175.008 174.900 -0.012 0.000 0.991 26 G CA 0.162 45.258 45.100 -0.007 0.000 0.653 26 G HN 1.343 nan 8.290 nan 0.000 0.518 27 T N -1.729 112.813 114.554 -0.020 0.000 2.900 27 T HA 0.641 4.991 4.350 0.000 0.000 0.295 27 T C -0.627 174.056 174.700 -0.028 0.000 1.044 27 T CA -0.017 62.069 62.100 -0.022 0.000 0.995 27 T CB 2.561 71.415 68.868 -0.023 0.000 1.072 27 T HN 0.377 nan 8.240 nan 0.000 0.473 28 E N 4.164 124.347 120.200 -0.027 0.000 2.089 28 E HA 0.454 4.804 4.350 0.000 0.000 0.284 28 E C -2.091 174.485 176.600 -0.041 0.000 1.023 28 E CA -1.933 54.446 56.400 -0.034 0.000 0.819 28 E CB 0.687 30.371 29.700 -0.026 0.000 1.076 28 E HN 0.568 nan 8.360 nan 0.000 0.396 29 P HA 0.147 nan 4.420 nan 0.000 0.276 29 P C -0.595 176.668 177.300 -0.063 0.000 1.252 29 P CA -0.596 62.468 63.100 -0.059 0.000 0.802 29 P CB 0.809 32.465 31.700 -0.073 0.000 1.035 30 T N 1.604 116.117 114.554 -0.067 0.000 2.888 30 T HA 0.251 4.601 4.350 0.000 0.000 0.301 30 T C 0.502 175.143 174.700 -0.098 0.000 1.001 30 T CA 0.281 62.336 62.100 -0.075 0.000 1.147 30 T CB -0.405 68.415 68.868 -0.080 0.000 0.931 30 T HN 0.192 nan 8.240 nan 0.000 0.541 31 I N 4.584 125.108 120.570 -0.077 0.000 2.330 31 I HA 0.401 4.571 4.170 0.000 0.000 0.289 31 I C -0.135 175.951 176.117 -0.052 0.000 1.001 31 I CA -0.560 60.705 61.300 -0.059 0.000 1.193 31 I CB 1.124 39.109 38.000 -0.025 0.000 1.345 31 I HN 0.452 nan 8.210 nan 0.000 0.461 32 I N 7.139 127.651 120.570 -0.096 0.000 2.330 32 I HA 0.269 4.439 4.170 0.000 0.000 0.289 32 I C -0.163 176.008 176.117 0.090 0.000 1.001 32 I CA -0.574 60.682 61.300 -0.073 0.000 1.193 32 I CB 1.390 39.219 38.000 -0.285 0.000 1.345 32 I HN 0.372 nan 8.210 nan 0.000 0.461 33 L N 7.397 128.666 121.223 0.077 0.000 2.404 33 L HA 0.069 4.409 4.340 0.000 0.000 0.277 33 L C 1.048 177.931 176.870 0.021 0.000 1.184 33 L CA -0.313 54.552 54.840 0.040 0.000 1.013 33 L CB -0.476 41.572 42.059 -0.019 0.000 1.318 33 L HN 0.692 nan 8.230 nan 0.000 0.435 34 Y N 0.881 121.260 120.300 0.132 0.000 2.403 34 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 34 Y C 1.716 177.668 175.900 0.087 0.000 1.143 34 Y CA 0.588 58.791 58.100 0.171 0.000 1.257 34 Y CB -0.381 38.223 38.460 0.240 0.000 0.984 34 Y HN 0.372 nan 8.280 nan 0.000 0.550 35 L N 0.566 121.402 121.223 -0.644 0.000 2.131 35 L HA -0.138 4.202 4.340 0.000 0.000 0.210 35 L C 2.066 178.853 176.870 -0.138 0.000 1.092 35 L CA 1.762 56.368 54.840 -0.390 0.000 0.759 35 L CB -0.355 41.443 42.059 -0.435 0.000 0.903 35 L HN 0.396 nan 8.230 nan 0.000 0.435 36 E N -0.970 119.168 120.200 -0.103 0.000 2.290 36 E HA 0.071 4.421 4.350 0.000 0.000 0.197 36 E C 0.186 176.789 176.600 0.005 0.000 0.948 36 E CA 0.147 56.523 56.400 -0.040 0.000 0.895 36 E CB 0.335 30.012 29.700 -0.040 0.000 0.865 36 E HN 0.360 nan 8.360 nan 0.000 0.486 37 N N 2.190 120.913 118.700 0.039 0.000 2.844 37 N HA 0.197 4.937 4.740 0.000 0.000 0.268 37 N C -2.676 172.925 175.510 0.152 0.000 1.574 37 N CA -0.991 52.105 53.050 0.077 0.000 0.838 37 N CB 1.434 39.962 38.487 0.068 0.000 1.177 37 N HN 0.076 nan 8.380 nan 0.000 0.495 38 P HA 0.210 nan 4.420 nan 0.000 0.272 38 P C -2.406 174.991 177.300 0.162 0.000 1.230 38 P CA -0.766 62.446 63.100 0.187 0.000 0.788 38 P CB -0.011 31.764 31.700 0.124 0.000 0.949 39 P HA -0.000 nan 4.420 nan 0.000 0.270 39 P C 0.251 177.582 177.300 0.051 0.000 1.223 39 P CA 0.054 63.216 63.100 0.103 0.000 0.785 39 P CB 0.260 31.934 31.700 -0.043 0.000 0.923 40 S N 1.053 116.782 115.700 0.048 0.000 2.589 40 S HA 0.060 4.530 4.470 0.000 0.000 0.265 40 S C 1.472 176.076 174.600 0.006 0.000 1.342 40 S CA -0.317 57.898 58.200 0.025 0.000 1.005 40 S CB 0.605 63.821 63.200 0.027 0.000 0.909 40 S HN 0.550 nan 8.310 nan 0.000 0.555 41 R N 0.517 121.017 120.500 -0.001 0.000 2.083 41 R HA -0.144 4.196 4.340 0.000 0.000 0.237 41 R C 1.284 177.577 176.300 -0.010 0.000 1.137 41 R CA 2.135 58.229 56.100 -0.010 0.000 0.951 41 R CB -0.669 29.623 30.300 -0.013 0.000 0.851 41 R HN 0.781 nan 8.270 nan 0.000 0.434 42 D N 0.335 120.732 120.400 -0.003 0.000 2.123 42 D HA -0.168 4.472 4.640 0.000 0.000 0.196 42 D C 1.762 178.061 176.300 -0.002 0.000 0.992 42 D CA 1.515 55.514 54.000 -0.002 0.000 0.833 42 D CB -0.145 40.658 40.800 0.004 0.000 0.954 42 D HN 0.459 nan 8.370 nan 0.000 0.455 43 E N -0.127 120.076 120.200 0.004 0.000 2.072 43 E HA -0.130 4.220 4.350 0.000 0.000 0.191 43 E C 2.032 178.614 176.600 -0.032 0.000 0.985 43 E CA 0.234 56.638 56.400 0.006 0.000 0.801 43 E CB -0.052 29.671 29.700 0.039 0.000 0.750 43 E HN 0.106 nan 8.360 nan 0.000 0.452 44 L N 0.842 122.034 121.223 -0.050 0.000 2.083 44 L HA -0.135 4.205 4.340 0.000 0.000 0.209 44 L C 2.167 179.001 176.870 -0.061 0.000 1.083 44 L CA 1.326 56.115 54.840 -0.085 0.000 0.752 44 L CB -0.298 41.717 42.059 -0.074 0.000 0.899 44 L HN -0.050 nan 8.230 nan 0.000 0.433 45 V N -0.061 119.832 119.914 -0.036 0.000 2.343 45 V HA -0.325 3.795 4.120 0.000 0.000 0.247 45 V C 2.664 178.744 176.094 -0.023 0.000 1.051 45 V CA 2.156 64.441 62.300 -0.025 0.000 1.036 45 V CB -0.687 31.126 31.823 -0.016 0.000 0.654 45 V HN 0.535 nan 8.190 nan 0.000 0.451 46 K N -0.178 120.210 120.400 -0.019 0.000 2.057 46 K HA -0.144 4.176 4.320 0.000 0.000 0.207 46 K C 2.138 178.726 176.600 -0.020 0.000 1.049 46 K CA 1.442 57.722 56.287 -0.013 0.000 0.931 46 K CB -0.203 32.296 32.500 -0.001 0.000 0.714 46 K HN 0.388 nan 8.250 nan 0.000 0.440 47 L N 0.767 121.966 121.223 -0.039 0.000 2.012 47 L HA -0.216 4.124 4.340 0.000 0.000 0.210 47 L C 2.425 179.265 176.870 -0.051 0.000 1.073 47 L CA 1.278 56.085 54.840 -0.055 0.000 0.748 47 L CB -0.402 41.580 42.059 -0.128 0.000 0.891 47 L HN 0.233 nan 8.230 nan 0.000 0.431 48 I N -0.247 120.291 120.570 -0.053 0.000 2.226 48 I HA -0.287 3.883 4.170 0.000 0.000 0.245 48 I C 2.818 178.920 176.117 -0.025 0.000 1.100 48 I CA 1.155 62.431 61.300 -0.041 0.000 1.374 48 I CB -0.457 37.522 38.000 -0.036 0.000 1.057 48 I HN 0.206 nan 8.210 nan 0.000 0.413 49 A N 0.548 123.356 122.820 -0.019 0.000 1.883 49 A HA -0.261 4.059 4.320 0.000 0.000 0.217 49 A C 1.926 179.504 177.584 -0.010 0.000 1.186 49 A CA 2.288 54.318 52.037 -0.011 0.000 0.624 49 A CB -0.621 18.374 19.000 -0.008 0.000 0.822 49 A HN 0.360 nan 8.150 nan 0.000 0.444 50 D N -0.695 119.699 120.400 -0.011 0.000 2.224 50 D HA -0.044 4.596 4.640 0.000 0.000 0.205 50 D C 1.884 178.179 176.300 -0.008 0.000 0.965 50 D CA 0.909 54.906 54.000 -0.006 0.000 0.852 50 D CB -0.324 40.475 40.800 -0.002 0.000 0.947 50 D HN 0.476 nan 8.370 nan 0.000 0.494 51 M N -0.521 119.070 119.600 -0.015 0.000 2.460 51 M HA 0.025 4.505 4.480 0.000 0.000 0.263 51 M C 1.185 177.477 176.300 -0.012 0.000 1.071 51 M CA 0.927 56.218 55.300 -0.016 0.000 1.096 51 M CB 0.047 32.631 32.600 -0.027 0.000 1.408 51 M HN 0.101 nan 8.290 nan 0.000 0.463 52 G N 2.622 111.416 108.800 -0.010 0.000 2.198 52 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 52 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 52 G C 0.098 174.995 174.900 -0.006 0.000 1.025 52 G CA 0.677 45.773 45.100 -0.007 0.000 0.769 52 G HN 0.643 nan 8.290 nan 0.000 0.507 53 I N -2.547 118.018 120.570 -0.009 0.000 2.957 53 I HA 0.870 5.040 4.170 0.000 0.000 0.310 53 I C 0.570 176.685 176.117 -0.003 0.000 1.063 53 I CA -0.691 60.605 61.300 -0.006 0.000 1.033 53 I CB 1.998 39.992 38.000 -0.011 0.000 1.230 53 I HN 0.287 nan 8.210 nan 0.000 0.447 54 S N 2.148 117.850 115.700 0.004 0.000 2.614 54 S HA 0.245 4.715 4.470 0.000 0.000 0.265 54 S C 1.011 175.618 174.600 0.011 0.000 1.303 54 S CA -0.600 57.606 58.200 0.011 0.000 1.000 54 S CB 1.646 64.858 63.200 0.020 0.000 0.935 54 S HN 0.557 nan 8.310 nan 0.000 0.551 55 V N 1.911 121.836 119.914 0.017 0.000 2.332 55 V HA -0.184 3.937 4.120 0.000 0.000 0.248 55 V C 2.876 178.989 176.094 0.032 0.000 1.055 55 V CA 2.379 64.691 62.300 0.019 0.000 1.038 55 V CB -1.168 30.671 31.823 0.028 0.000 0.651 55 V HN 0.987 nan 8.190 nan 0.000 0.450 56 R N 0.510 121.038 120.500 0.047 0.000 2.120 56 R HA -0.140 4.200 4.340 0.000 0.000 0.234 56 R C 2.133 178.465 176.300 0.053 0.000 1.123 56 R CA 1.548 57.687 56.100 0.064 0.000 0.975 56 R CB -0.409 29.937 30.300 0.077 0.000 0.866 56 R HN 0.486 nan 8.270 nan 0.000 0.446 57 A N 0.620 123.459 122.820 0.030 0.000 2.121 57 A HA -0.089 4.231 4.320 0.000 0.000 0.218 57 A C 1.850 179.434 177.584 -0.000 0.000 1.154 57 A CA 0.736 52.782 52.037 0.015 0.000 0.679 57 A CB -0.257 18.747 19.000 0.007 0.000 0.795 57 A HN 0.386 nan 8.150 nan 0.000 0.458 58 L N -0.604 120.618 121.223 -0.002 0.000 2.418 58 L HA 0.293 4.633 4.340 0.000 0.000 0.218 58 L C 0.561 177.423 176.870 -0.014 0.000 1.125 58 L CA 0.489 55.315 54.840 -0.024 0.000 0.835 58 L CB -0.368 41.668 42.059 -0.039 0.000 0.953 58 L HN 0.302 nan 8.230 nan 0.000 0.454 59 L N 1.391 122.629 121.223 0.024 0.000 2.462 59 L HA 0.069 4.409 4.340 0.000 0.000 0.272 59 L C 0.655 177.504 176.870 -0.035 0.000 1.166 59 L CA 0.197 55.068 54.840 0.052 0.000 0.880 59 L CB 0.104 42.273 42.059 0.183 0.000 1.142 59 L HN 0.151 nan 8.230 nan 0.000 0.473 60 R N 4.147 124.610 120.500 -0.061 0.000 2.298 60 R HA 0.235 4.575 4.340 0.000 0.000 0.310 60 R C -0.364 175.721 176.300 -0.358 0.000 1.068 60 R CA -0.438 55.575 56.100 -0.144 0.000 0.957 60 R CB 0.650 30.913 30.300 -0.062 0.000 1.003 60 R HN 0.522 nan 8.270 nan 0.000 0.454 61 K N 2.224 122.319 120.400 -0.509 0.000 2.127 61 K HA 0.074 4.394 4.320 0.000 0.000 0.240 61 K C 0.160 176.523 176.600 -0.394 0.000 1.024 61 K CA -0.584 55.193 56.287 -0.849 0.000 0.918 61 K CB 0.492 32.569 32.500 -0.706 0.000 1.108 61 K HN 0.813 nan 8.250 nan 0.000 0.485 62 N N -0.553 117.983 118.700 -0.274 0.000 2.776 62 N HA -0.183 4.557 4.740 0.000 0.000 0.249 62 N C -1.088 174.383 175.510 -0.065 0.000 1.111 62 N CA 0.311 53.296 53.050 -0.109 0.000 0.711 62 N CB -0.628 37.804 38.487 -0.092 0.000 1.065 62 N HN 0.362 nan 8.380 nan 0.000 0.556 63 V N -3.228 116.658 119.914 -0.047 0.000 2.914 63 V HA 0.401 4.521 4.120 0.000 0.000 0.314 63 V C 1.343 177.447 176.094 0.016 0.000 1.084 63 V CA -0.363 61.932 62.300 -0.008 0.000 0.963 63 V CB 1.874 33.698 31.823 0.001 0.000 1.025 63 V HN 0.204 nan 8.190 nan 0.000 0.432 64 E N 2.273 122.473 120.200 -0.000 0.000 2.065 64 E HA -0.151 4.199 4.350 0.000 0.000 0.201 64 E C -0.750 175.814 176.600 -0.061 0.000 1.016 64 E CA 2.612 59.000 56.400 -0.020 0.000 0.818 64 E CB -0.707 28.982 29.700 -0.018 0.000 0.749 64 E HN 0.812 nan 8.360 nan 0.000 0.453 65 P HA -0.153 nan 4.420 nan 0.000 0.218 65 P C 0.925 178.084 177.300 -0.234 0.000 1.149 65 P CA 1.125 64.070 63.100 -0.259 0.000 0.817 65 P CB -0.242 31.243 31.700 -0.358 0.000 0.785 66 Y N 1.544 121.712 120.300 -0.221 0.000 2.200 66 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 66 Y C 2.209 177.999 175.900 -0.184 0.000 1.137 66 Y CA 1.745 59.716 58.100 -0.216 0.000 1.163 66 Y CB -0.476 37.902 38.460 -0.137 0.000 0.988 66 Y HN -0.038 nan 8.280 nan 0.000 0.518 67 E N -0.288 119.953 120.200 0.069 0.000 2.015 67 E HA -0.248 4.102 4.350 0.000 0.000 0.191 67 E C 2.162 178.712 176.600 -0.084 0.000 0.991 67 E CA 1.681 58.092 56.400 0.017 0.000 0.802 67 E CB -0.229 29.491 29.700 0.033 0.000 0.759 67 E HN 0.591 nan 8.360 nan 0.000 0.447 68 Q N 0.132 119.864 119.800 -0.113 0.000 2.245 68 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 68 Q C 1.977 177.875 176.000 -0.170 0.000 0.955 68 Q CA 0.619 56.351 55.803 -0.119 0.000 0.870 68 Q CB 0.150 28.822 28.738 -0.110 0.000 0.945 68 Q HN 0.277 nan 8.270 nan 0.000 0.461 69 L N -0.464 120.584 121.223 -0.293 0.000 2.599 69 L HA 0.133 4.473 4.340 0.000 0.000 0.230 69 L C 1.020 177.716 176.870 -0.289 0.000 1.141 69 L CA 0.280 54.891 54.840 -0.381 0.000 0.877 69 L CB -0.171 41.415 42.059 -0.788 0.000 1.009 69 L HN 0.338 nan 8.230 nan 0.000 0.447 70 G N 0.411 109.067 108.800 -0.240 0.000 2.221 70 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 70 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 70 G C 0.780 175.562 174.900 -0.197 0.000 1.041 70 G CA 0.251 45.269 45.100 -0.137 0.000 0.807 70 G HN 0.362 nan 8.290 nan 0.000 0.502 71 L N -0.750 120.084 121.223 -0.648 0.000 2.456 71 L HA 0.037 4.378 4.340 0.000 0.000 0.224 71 L C 3.029 179.525 176.870 -0.623 0.000 1.148 71 L CA 1.127 55.440 54.840 -0.878 0.000 0.825 71 L CB -0.537 40.786 42.059 -1.227 0.000 0.937 71 L HN 0.476 nan 8.230 nan 0.000 0.450 72 A N -0.049 122.450 122.820 -0.534 0.000 2.019 72 A HA -0.117 4.203 4.320 0.000 0.000 0.219 72 A C 1.029 178.631 177.584 0.031 0.000 1.164 72 A CA 0.753 52.734 52.037 -0.095 0.000 0.644 72 A CB -0.281 18.757 19.000 0.062 0.000 0.805 72 A HN 0.430 nan 8.150 nan 0.000 0.449 73 E N 0.448 120.688 120.200 0.067 0.000 2.354 73 E HA 0.165 4.515 4.350 0.000 0.000 0.269 73 E C -0.981 175.705 176.600 0.143 0.000 1.036 73 E CA -0.431 56.025 56.400 0.094 0.000 0.876 73 E CB 0.608 30.346 29.700 0.064 0.000 1.009 73 E HN 0.175 nan 8.360 nan 0.000 0.416 74 D N 2.387 122.825 120.400 0.063 0.000 2.713 74 D HA 0.039 4.679 4.640 0.000 0.000 0.229 74 D C -0.302 175.972 176.300 -0.043 0.000 1.136 74 D CA 0.197 54.233 54.000 0.061 0.000 1.010 74 D CB -0.176 40.647 40.800 0.039 0.000 1.084 74 D HN 0.244 nan 8.370 nan 0.000 0.495 75 K N 1.067 121.352 120.400 -0.191 0.000 2.536 75 K HA 0.191 4.511 4.320 0.000 0.000 0.203 75 K C -0.722 175.414 176.600 -0.773 0.000 1.063 75 K CA -0.290 55.682 56.287 -0.526 0.000 1.063 75 K CB 0.661 32.726 32.500 -0.725 0.000 0.843 75 K HN 0.126 nan 8.250 nan 0.000 0.521 76 F N 0.730 120.697 119.950 0.028 0.000 2.547 76 F HA 0.202 4.729 4.527 0.000 0.000 0.316 76 F C 0.831 176.654 175.800 0.038 0.000 1.121 76 F CA -1.224 56.808 58.000 0.054 0.000 0.911 76 F CB 1.501 40.560 39.000 0.098 0.000 1.179 76 F HN -0.132 nan 8.300 nan 0.000 0.443 77 T N -2.109 112.548 114.554 0.173 0.000 2.813 77 T HA 0.094 4.444 4.350 0.000 0.000 0.297 77 T C 0.745 175.515 174.700 0.116 0.000 1.036 77 T CA -0.543 61.620 62.100 0.106 0.000 1.044 77 T CB 0.822 69.723 68.868 0.055 0.000 0.993 77 T HN 0.500 nan 8.240 nan 0.000 0.535 78 D N 0.286 120.730 120.400 0.073 0.000 2.123 78 D HA -0.108 4.532 4.640 0.000 0.000 0.196 78 D C 1.783 178.109 176.300 0.042 0.000 0.992 78 D CA 1.250 55.285 54.000 0.059 0.000 0.833 78 D CB -0.237 40.585 40.800 0.037 0.000 0.954 78 D HN 0.627 nan 8.370 nan 0.000 0.455 79 D N 0.275 120.689 120.400 0.025 0.000 2.144 79 D HA -0.104 4.536 4.640 0.000 0.000 0.200 79 D C 2.029 178.313 176.300 -0.027 0.000 0.978 79 D CA 0.591 54.590 54.000 -0.003 0.000 0.833 79 D CB 0.032 40.826 40.800 -0.011 0.000 0.961 79 D HN 0.359 nan 8.370 nan 0.000 0.470 80 Q N 0.322 120.119 119.800 -0.004 0.000 2.096 80 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 80 Q C 2.555 178.508 176.000 -0.079 0.000 0.982 80 Q CA 0.844 56.604 55.803 -0.072 0.000 0.850 80 Q CB -0.045 28.757 28.738 0.106 0.000 0.901 80 Q HN 0.317 nan 8.270 nan 0.000 0.422 81 L N 0.249 121.531 121.223 0.098 0.000 2.046 81 L HA -0.199 4.141 4.340 0.000 0.000 0.208 81 L C 2.367 179.292 176.870 0.092 0.000 1.077 81 L CA 0.822 55.750 54.840 0.145 0.000 0.747 81 L CB -0.491 41.633 42.059 0.108 0.000 0.896 81 L HN 0.308 nan 8.230 nan 0.000 0.432 82 I N 0.044 120.634 120.570 0.033 0.000 2.163 82 I HA -0.310 3.860 4.170 0.000 0.000 0.243 82 I C 2.144 178.261 176.117 -0.001 0.000 1.085 82 I CA 1.600 62.908 61.300 0.013 0.000 1.347 82 I CB -0.623 37.373 38.000 -0.006 0.000 1.044 82 I HN 0.365 nan 8.210 nan 0.000 0.408 83 D N 0.513 120.874 120.400 -0.065 0.000 2.144 83 D HA -0.166 4.474 4.640 0.000 0.000 0.200 83 D C 2.098 178.367 176.300 -0.052 0.000 0.978 83 D CA 1.217 55.152 54.000 -0.107 0.000 0.833 83 D CB -0.175 40.505 40.800 -0.200 0.000 0.961 83 D HN 0.202 nan 8.370 nan 0.000 0.470 84 F N 0.870 120.845 119.950 0.042 0.000 2.134 84 F HA -0.060 4.467 4.527 0.000 0.000 0.299 84 F C 2.572 178.444 175.800 0.120 0.000 1.097 84 F CA 0.708 58.771 58.000 0.105 0.000 1.264 84 F CB -0.630 38.374 39.000 0.006 0.000 1.001 84 F HN -0.096 nan 8.300 nan 0.000 0.479 85 M N -0.749 118.992 119.600 0.235 0.000 2.117 85 M HA -0.233 4.247 4.480 0.000 0.000 0.262 85 M C 2.193 178.560 176.300 0.112 0.000 1.065 85 M CA 1.607 56.999 55.300 0.154 0.000 1.114 85 M CB -0.602 32.046 32.600 0.080 0.000 1.361 85 M HN 0.151 nan 8.290 nan 0.000 0.408 86 L N -0.620 120.642 121.223 0.065 0.000 2.156 86 L HA -0.187 4.153 4.340 0.000 0.000 0.208 86 L C 2.496 179.358 176.870 -0.013 0.000 1.095 86 L CA 0.760 55.614 54.840 0.024 0.000 0.770 86 L CB -0.505 41.554 42.059 -0.001 0.000 0.914 86 L HN 0.309 nan 8.230 nan 0.000 0.439 87 Q N -0.942 118.832 119.800 -0.043 0.000 2.389 87 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 87 Q C 0.156 175.830 176.000 -0.543 0.000 0.944 87 Q CA 0.874 56.523 55.803 -0.256 0.000 0.908 87 Q CB 0.316 28.899 28.738 -0.257 0.000 1.002 87 Q HN 0.554 nan 8.270 nan 0.000 0.493 88 H N -0.959 118.170 119.070 0.097 0.000 2.490 88 H HA 0.217 4.773 4.556 0.000 0.000 0.230 88 H C -1.954 173.426 175.328 0.086 0.000 1.417 88 H CA -1.617 54.478 56.048 0.079 0.000 1.449 88 H CB 1.296 31.098 29.762 0.068 0.000 1.649 88 H HN -0.031 nan 8.280 nan 0.000 0.519 89 P HA -0.081 nan 4.420 nan 0.000 0.225 89 P C 1.714 179.167 177.300 0.255 0.000 1.148 89 P CA 0.579 63.793 63.100 0.191 0.000 0.779 89 P CB 0.402 32.203 31.700 0.169 0.000 0.780 90 I N -0.969 119.710 120.570 0.181 0.000 2.567 90 I HA -0.198 3.972 4.170 0.000 0.000 0.257 90 I C 1.588 177.804 176.117 0.165 0.000 1.184 90 I CA 1.046 62.451 61.300 0.175 0.000 1.451 90 I CB -0.155 37.900 38.000 0.091 0.000 1.089 90 I HN -0.118 nan 8.210 nan 0.000 0.441 91 L N 0.680 121.994 121.223 0.152 0.000 2.362 91 L HA -0.044 4.296 4.340 0.000 0.000 0.219 91 L C 0.855 177.772 176.870 0.078 0.000 1.134 91 L CA 0.427 55.335 54.840 0.113 0.000 0.807 91 L CB -0.324 41.812 42.059 0.127 0.000 0.927 91 L HN 0.146 nan 8.230 nan 0.000 0.447 92 I N 0.929 121.549 120.570 0.083 0.000 2.421 92 I HA -0.020 4.150 4.170 0.000 0.000 0.291 92 I C 0.575 176.620 176.117 -0.121 0.000 1.089 92 I CA -0.185 61.086 61.300 -0.048 0.000 1.354 92 I CB 0.024 37.946 38.000 -0.131 0.000 1.413 92 I HN 0.132 nan 8.210 nan 0.000 0.513 93 N N 6.925 125.562 118.700 -0.105 0.000 2.326 93 N HA 0.247 4.987 4.740 0.000 0.000 0.239 93 N C -0.356 175.049 175.510 -0.175 0.000 1.301 93 N CA -0.001 52.991 53.050 -0.097 0.000 0.909 93 N CB 0.675 39.121 38.487 -0.068 0.000 1.156 93 N HN 0.531 nan 8.380 nan 0.000 0.462 94 R N 0.438 120.879 120.500 -0.098 0.000 2.774 94 R HA 0.590 4.930 4.340 0.000 0.000 0.272 94 R C -3.254 173.045 176.300 -0.002 0.000 1.000 94 R CA -1.641 54.404 56.100 -0.093 0.000 0.906 94 R CB 0.940 31.237 30.300 -0.006 0.000 1.227 94 R HN 0.337 nan 8.270 nan 0.000 0.468 95 P HA 0.441 nan 4.420 nan 0.000 0.290 95 P C -0.365 176.942 177.300 0.012 0.000 1.275 95 P CA -0.689 62.436 63.100 0.042 0.000 0.841 95 P CB 1.330 33.105 31.700 0.125 0.000 1.042 96 I N 1.798 122.380 120.570 0.021 0.000 2.365 96 I HA 0.266 4.436 4.170 0.000 0.000 0.291 96 I C 0.109 176.321 176.117 0.159 0.000 1.004 96 I CA -0.708 60.621 61.300 0.049 0.000 1.311 96 I CB 1.322 39.292 38.000 -0.049 0.000 1.401 96 I HN 0.004 nan 8.210 nan 0.000 0.491 97 V N 7.110 127.080 119.914 0.092 0.000 2.604 97 V HA 0.420 4.540 4.120 0.000 0.000 0.305 97 V C -0.206 175.930 176.094 0.070 0.000 1.043 97 V CA -0.714 61.633 62.300 0.078 0.000 0.888 97 V CB 2.191 34.029 31.823 0.025 0.000 0.995 97 V HN 0.369 nan 8.190 nan 0.000 0.429 98 V N 4.048 124.004 119.914 0.070 0.000 2.417 98 V HA 0.742 4.862 4.120 0.000 0.000 0.291 98 V C 0.282 176.387 176.094 0.019 0.000 1.024 98 V CA -0.184 62.147 62.300 0.053 0.000 0.861 98 V CB 1.795 33.667 31.823 0.082 0.000 0.985 98 V HN 1.084 nan 8.190 nan 0.000 0.436 99 T N 2.175 116.735 114.554 0.010 0.000 2.864 99 T HA 0.534 4.884 4.350 0.000 0.000 0.289 99 T C -2.341 172.360 174.700 0.001 0.000 1.082 99 T CA -2.025 60.074 62.100 -0.001 0.000 1.009 99 T CB 2.146 71.008 68.868 -0.009 0.000 1.234 99 T HN 0.301 nan 8.240 nan 0.000 0.526 100 P HA 0.104 nan 4.420 nan 0.000 0.221 100 P C 1.281 178.580 177.300 -0.001 0.000 1.145 100 P CA 0.770 63.869 63.100 -0.001 0.000 0.795 100 P CB -0.014 31.684 31.700 -0.004 0.000 0.775 101 L N -3.026 118.195 121.223 -0.003 0.000 2.446 101 L HA 0.285 4.625 4.340 0.000 0.000 0.219 101 L C 1.214 178.083 176.870 -0.002 0.000 1.116 101 L CA 0.312 55.150 54.840 -0.004 0.000 0.844 101 L CB -0.303 41.752 42.059 -0.007 0.000 0.970 101 L HN 0.093 nan 8.230 nan 0.000 0.457 102 G N -1.155 107.646 108.800 0.001 0.000 2.341 102 G HA2 0.182 4.142 3.960 0.000 0.000 0.293 102 G HA3 0.182 4.142 3.960 0.000 0.000 0.293 102 G C -1.305 173.600 174.900 0.007 0.000 1.298 102 G CA -0.670 44.431 45.100 0.003 0.000 0.868 102 G HN -0.234 nan 8.290 nan 0.000 0.540 103 T N 1.082 115.640 114.554 0.007 0.000 2.861 103 T HA 0.813 5.163 4.350 0.000 0.000 0.287 103 T C -0.540 174.161 174.700 0.002 0.000 1.003 103 T CA -0.726 61.382 62.100 0.012 0.000 0.977 103 T CB 1.741 70.618 68.868 0.015 0.000 0.996 103 T HN 0.583 nan 8.240 nan 0.000 0.448 104 R N 1.625 122.127 120.500 0.003 0.000 2.698 104 R HA 0.434 4.774 4.340 0.000 0.000 0.275 104 R C -1.318 174.975 176.300 -0.010 0.000 1.001 104 R CA -1.083 55.013 56.100 -0.007 0.000 0.896 104 R CB 2.055 32.349 30.300 -0.009 0.000 1.218 104 R HN 0.522 nan 8.270 nan 0.000 0.462 105 L N 2.125 123.335 121.223 -0.021 0.000 2.385 105 L HA 0.230 4.570 4.340 0.000 0.000 0.281 105 L C -0.480 176.379 176.870 -0.017 0.000 1.106 105 L CA -0.194 54.630 54.840 -0.028 0.000 0.856 105 L CB 0.173 42.209 42.059 -0.039 0.000 1.186 105 L HN 0.604 nan 8.230 nan 0.000 0.453 106 C N 6.332 125.626 119.300 -0.009 0.000 2.615 106 C HA 0.402 4.862 4.460 0.000 0.000 0.503 106 C C 0.612 175.601 174.990 -0.002 0.000 1.039 106 C CA -0.564 58.450 59.018 -0.007 0.000 1.226 106 C CB -1.917 25.820 27.740 -0.006 0.000 1.447 106 C HN 0.680 nan 8.230 nan 0.000 0.572 107 R N 2.724 123.220 120.500 -0.006 0.000 2.468 107 R HA 0.386 4.726 4.340 0.000 0.000 0.302 107 R C -2.413 173.886 176.300 -0.003 0.000 1.041 107 R CA -0.834 55.264 56.100 -0.003 0.000 0.899 107 R CB 1.723 32.017 30.300 -0.009 0.000 1.167 107 R HN 0.445 nan 8.270 nan 0.000 0.483 108 P HA 0.053 nan 4.420 nan 0.000 0.274 108 P C 0.581 177.884 177.300 0.006 0.000 1.256 108 P CA -0.404 62.702 63.100 0.009 0.000 0.795 108 P CB 0.943 32.651 31.700 0.013 0.000 1.038 109 S N 0.052 115.760 115.700 0.014 0.000 2.383 109 S HA -0.213 4.257 4.470 0.000 0.000 0.229 109 S C 1.455 176.036 174.600 -0.032 0.000 1.030 109 S CA 1.266 59.466 58.200 -0.000 0.000 1.002 109 S CB -0.941 62.271 63.200 0.020 0.000 0.829 109 S HN 0.711 nan 8.310 nan 0.000 0.467 110 E N 1.720 121.907 120.200 -0.022 0.000 2.472 110 E HA -0.039 4.311 4.350 0.000 0.000 0.200 110 E C 1.777 178.354 176.600 -0.038 0.000 1.046 110 E CA 0.729 57.104 56.400 -0.042 0.000 0.871 110 E CB -0.778 28.916 29.700 -0.011 0.000 0.806 110 E HN 0.481 nan 8.360 nan 0.000 0.533 111 V N 1.541 121.439 119.914 -0.026 0.000 2.546 111 V HA -0.239 3.881 4.120 0.000 0.000 0.254 111 V C 2.489 178.564 176.094 -0.033 0.000 1.076 111 V CA 1.574 63.860 62.300 -0.023 0.000 1.087 111 V CB -0.565 31.248 31.823 -0.016 0.000 0.674 111 V HN 0.244 nan 8.190 nan 0.000 0.470 112 V N -0.205 119.681 119.914 -0.047 0.000 2.720 112 V HA -0.216 3.904 4.120 0.000 0.000 0.256 112 V C 2.104 178.162 176.094 -0.060 0.000 1.082 112 V CA 1.785 64.053 62.300 -0.054 0.000 1.101 112 V CB -0.258 31.521 31.823 -0.074 0.000 0.693 112 V HN 0.555 nan 8.190 nan 0.000 0.479 113 L N -0.300 120.883 121.223 -0.066 0.000 2.191 113 L HA -0.164 4.176 4.340 0.000 0.000 0.212 113 L C 2.220 179.068 176.870 -0.038 0.000 1.103 113 L CA 1.572 56.377 54.840 -0.059 0.000 0.769 113 L CB -0.734 41.292 42.059 -0.054 0.000 0.908 113 L HN 0.336 nan 8.230 nan 0.000 0.438 114 D N 0.531 120.913 120.400 -0.030 0.000 2.144 114 D HA -0.152 4.488 4.640 0.000 0.000 0.199 114 D C 1.969 178.258 176.300 -0.019 0.000 0.984 114 D CA 1.498 55.486 54.000 -0.021 0.000 0.834 114 D CB 0.017 40.807 40.800 -0.016 0.000 0.955 114 D HN 0.560 nan 8.370 nan 0.000 0.465 115 I N -2.605 117.952 120.570 -0.022 0.000 4.057 115 I HA 0.180 4.350 4.170 0.000 0.000 0.334 115 I C 0.119 176.223 176.117 -0.022 0.000 1.308 115 I CA -0.228 61.061 61.300 -0.018 0.000 1.125 115 I CB 0.044 38.036 38.000 -0.013 0.000 1.034 115 I HN -0.241 nan 8.210 nan 0.000 0.401 116 L N 2.095 123.299 121.223 -0.031 0.000 2.360 116 L HA 0.190 4.530 4.340 0.000 0.000 0.276 116 L C 1.246 178.101 176.870 -0.025 0.000 1.121 116 L CA 0.212 55.032 54.840 -0.033 0.000 0.845 116 L CB 1.139 43.169 42.059 -0.048 0.000 1.143 116 L HN 0.265 nan 8.230 nan 0.000 0.452 117 Q N 1.082 120.869 119.800 -0.021 0.000 2.123 117 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 117 Q C -0.340 175.651 176.000 -0.015 0.000 0.966 117 Q CA 0.863 56.657 55.803 -0.015 0.000 0.845 117 Q CB 0.283 29.013 28.738 -0.013 0.000 0.907 117 Q HN 0.631 nan 8.270 nan 0.000 0.439 118 D N -0.108 120.282 120.400 -0.017 0.000 2.185 118 D HA 0.390 5.030 4.640 0.000 0.000 0.247 118 D C -0.716 175.574 176.300 -0.017 0.000 1.027 118 D CA -0.213 53.778 54.000 -0.014 0.000 0.861 118 D CB 1.384 42.177 40.800 -0.013 0.000 1.202 118 D HN 0.106 nan 8.370 nan 0.000 0.453 119 A N 2.192 125.005 122.820 -0.011 0.000 2.466 119 A HA 0.054 4.374 4.320 0.000 0.000 0.238 119 A C 0.598 178.177 177.584 -0.009 0.000 1.074 119 A CA -0.324 51.707 52.037 -0.010 0.000 0.774 119 A CB 0.178 19.176 19.000 -0.003 0.000 1.015 119 A HN 0.400 nan 8.150 nan 0.000 0.498 120 Q N 0.517 120.312 119.800 -0.009 0.000 2.304 120 Q HA -0.013 4.327 4.340 0.000 0.000 0.301 120 Q C 0.525 176.537 176.000 0.021 0.000 1.063 120 Q CA 0.596 56.401 55.803 0.004 0.000 0.947 120 Q CB 0.456 29.205 28.738 0.018 0.000 1.201 120 Q HN 0.727 nan 8.270 nan 0.000 0.389 121 K N 0.493 120.910 120.400 0.028 0.000 2.432 121 K HA 0.086 4.406 4.320 0.000 0.000 0.196 121 K C 0.768 177.388 176.600 0.035 0.000 1.038 121 K CA 0.637 56.941 56.287 0.027 0.000 0.986 121 K CB 0.423 32.938 32.500 0.025 0.000 0.782 121 K HN 0.736 nan 8.250 nan 0.000 0.485 122 G N -0.388 108.443 108.800 0.052 0.000 2.495 122 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 122 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 122 G C -1.620 173.327 174.900 0.078 0.000 1.397 122 G CA -0.592 44.538 45.100 0.051 0.000 0.790 122 G HN 0.069 nan 8.290 nan 0.000 0.486 123 A N -0.725 122.131 122.820 0.061 0.000 2.520 123 A HA 0.535 4.855 4.320 0.000 0.000 0.235 123 A C -0.795 176.862 177.584 0.122 0.000 1.065 123 A CA 0.428 52.509 52.037 0.072 0.000 0.764 123 A CB 0.103 19.120 19.000 0.029 0.000 1.002 123 A HN 1.507 nan 8.150 nan 0.000 0.502 124 F N 0.862 120.812 119.950 0.000 0.000 2.518 124 F HA 0.540 5.067 4.527 0.000 0.000 0.323 124 F C -0.113 175.688 175.800 0.002 0.000 1.129 124 F CA -0.002 57.998 58.000 0.001 0.000 0.920 124 F CB 2.249 41.249 39.000 0.000 0.000 1.160 124 F HN 0.482 nan 8.300 nan 0.000 0.440 125 T N 5.804 119.989 114.554 -0.615 0.000 2.812 125 T HA 0.333 4.683 4.350 0.000 0.000 0.282 125 T C -0.407 173.961 174.700 -0.552 0.000 0.990 125 T CA -0.872 61.004 62.100 -0.373 0.000 0.960 125 T CB 1.350 70.076 68.868 -0.236 0.000 0.948 125 T HN 0.480 nan 8.240 nan 0.000 0.438 126 K N 1.775 122.088 120.400 -0.144 0.000 2.285 126 K HA 0.065 4.385 4.320 0.000 0.000 0.255 126 K C 1.377 177.931 176.600 -0.076 0.000 1.000 126 K CA -0.156 56.127 56.287 -0.007 0.000 0.887 126 K CB 0.641 33.206 32.500 0.108 0.000 0.997 126 K HN 0.644 nan 8.250 nan 0.000 0.510 127 E N 1.193 121.387 120.200 -0.010 0.000 2.130 127 E HA -0.241 4.109 4.350 0.000 0.000 0.196 127 E C 1.076 177.664 176.600 -0.021 0.000 0.998 127 E CA 1.747 58.135 56.400 -0.020 0.000 0.806 127 E CB -0.063 29.648 29.700 0.019 0.000 0.738 127 E HN 0.592 nan 8.360 nan 0.000 0.459 128 D N -1.018 119.380 120.400 -0.004 0.000 2.336 128 D HA 0.010 4.650 4.640 0.000 0.000 0.229 128 D C 1.172 177.464 176.300 -0.014 0.000 1.061 128 D CA 0.768 54.765 54.000 -0.005 0.000 0.875 128 D CB 0.348 41.153 40.800 0.007 0.000 0.904 128 D HN 0.252 nan 8.370 nan 0.000 0.525 129 G N 0.425 109.206 108.800 -0.030 0.000 2.176 129 G HA2 -0.299 3.661 3.960 0.000 0.000 0.232 129 G HA3 -0.299 3.661 3.960 0.000 0.000 0.232 129 G C -0.012 174.874 174.900 -0.024 0.000 0.986 129 G CA 0.056 45.134 45.100 -0.037 0.000 0.643 129 G HN 0.548 nan 8.290 nan 0.000 0.522 130 E N 1.489 121.685 120.200 -0.006 0.000 2.328 130 E HA 0.290 4.641 4.350 0.000 0.000 0.265 130 E C 0.396 177.007 176.600 0.018 0.000 1.057 130 E CA -0.173 56.235 56.400 0.013 0.000 0.916 130 E CB 0.195 29.915 29.700 0.033 0.000 0.993 130 E HN 0.389 nan 8.360 nan 0.000 0.446 131 K N 3.227 123.637 120.400 0.017 0.000 2.322 131 K HA 0.105 4.425 4.320 0.000 0.000 0.283 131 K C 0.405 177.046 176.600 0.068 0.000 1.042 131 K CA -0.519 55.784 56.287 0.027 0.000 0.958 131 K CB 1.616 34.125 32.500 0.015 0.000 0.984 131 K HN 0.334 nan 8.250 nan 0.000 0.473 132 V N 2.023 122.012 119.914 0.125 0.000 2.743 132 V HA -0.012 4.108 4.120 0.000 0.000 0.237 132 V C 0.315 176.476 176.094 0.111 0.000 1.113 132 V CA 0.304 62.692 62.300 0.146 0.000 1.141 132 V CB 1.004 32.982 31.823 0.258 0.000 0.873 132 V HN 0.679 nan 8.190 nan 0.000 0.486 133 V N -0.036 119.960 119.914 0.137 0.000 2.735 133 V HA 0.732 4.852 4.120 0.000 0.000 0.310 133 V C -0.925 175.215 176.094 0.076 0.000 1.061 133 V CA -0.922 61.432 62.300 0.090 0.000 0.913 133 V CB 1.767 33.638 31.823 0.080 0.000 1.005 133 V HN 0.494 nan 8.190 nan 0.000 0.428 134 D N 2.294 122.723 120.400 0.048 0.000 2.478 134 D HA 0.285 4.925 4.640 0.000 0.000 0.274 134 D C 0.834 177.154 176.300 0.034 0.000 1.234 134 D CA -0.331 53.690 54.000 0.035 0.000 1.069 134 D CB 0.545 41.359 40.800 0.023 0.000 1.113 134 D HN 0.456 nan 8.370 nan 0.000 0.571 135 E N -0.849 119.365 120.200 0.023 0.000 2.150 135 E HA -0.072 4.278 4.350 0.000 0.000 0.193 135 E C 1.917 178.530 176.600 0.020 0.000 0.985 135 E CA 1.026 57.439 56.400 0.022 0.000 0.814 135 E CB -0.429 29.279 29.700 0.014 0.000 0.752 135 E HN 0.582 nan 8.360 nan 0.000 0.466 136 A N -0.201 122.630 122.820 0.017 0.000 2.121 136 A HA 0.079 4.399 4.320 0.000 0.000 0.218 136 A C 1.758 179.352 177.584 0.017 0.000 1.154 136 A CA 1.564 53.610 52.037 0.015 0.000 0.679 136 A CB -0.203 18.804 19.000 0.012 0.000 0.795 136 A HN 0.321 nan 8.150 nan 0.000 0.458 137 G N -1.267 107.547 108.800 0.022 0.000 2.163 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 137 G C 0.182 175.094 174.900 0.020 0.000 0.991 137 G CA 0.322 45.435 45.100 0.022 0.000 0.653 137 G HN 0.715 nan 8.290 nan 0.000 0.518 138 K N 0.976 121.388 120.400 0.020 0.000 2.322 138 K HA 0.407 4.727 4.320 0.000 0.000 0.283 138 K C 0.510 177.123 176.600 0.023 0.000 1.042 138 K CA -0.759 55.538 56.287 0.017 0.000 0.958 138 K CB 0.303 32.812 32.500 0.015 0.000 0.984 138 K HN 0.011 nan 8.250 nan 0.000 0.473 139 R N 4.607 125.119 120.500 0.019 0.000 2.343 139 R HA 0.101 4.441 4.340 0.000 0.000 0.326 139 R C 0.071 176.384 176.300 0.022 0.000 1.055 139 R CA 0.114 56.227 56.100 0.022 0.000 0.961 139 R CB -0.232 30.076 30.300 0.013 0.000 0.978 139 R HN 0.621 nan 8.270 nan 0.000 0.443 140 L N 0.000 121.240 121.223 0.029 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.854 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.027 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502