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 2p6o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TMWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 E N 4.705 124.951 120.200 0.076 0.000 2.351 2 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 2 E C -1.734 174.914 176.600 0.080 0.000 1.031 2 E CA 0.118 56.558 56.400 0.067 0.000 0.911 2 E CB 0.642 30.413 29.700 0.118 0.000 0.986 2 E HN 0.567 nan 8.360 nan 0.000 0.446 3 L N 5.068 126.287 121.223 -0.006 0.000 2.385 3 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 3 L C -1.147 175.648 176.870 -0.124 0.000 0.990 3 L CA -0.987 53.845 54.840 -0.014 0.000 0.821 3 L CB 1.384 43.382 42.059 -0.103 0.000 1.279 3 L HN 0.611 nan 8.230 nan 0.000 0.412 4 W N 4.148 125.380 121.300 -0.113 0.000 2.329 4 W HA 0.449 5.109 4.660 -0.000 0.000 0.312 4 W C -0.676 175.710 176.519 -0.222 0.000 1.054 4 W CA -0.397 56.857 57.345 -0.152 0.000 1.245 4 W CB 1.277 30.630 29.460 -0.178 0.000 1.255 4 W HN 0.093 nan 8.180 nan 0.000 0.436 5 L N 5.546 126.726 121.223 -0.071 0.000 2.255 5 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 5 L C -0.300 176.507 176.870 -0.106 0.000 1.046 5 L CA -0.734 54.035 54.840 -0.118 0.000 0.816 5 L CB 0.467 42.448 42.059 -0.130 0.000 1.197 5 L HN 0.077 nan 8.230 nan 0.000 0.427 6 V N 4.923 124.722 119.914 -0.191 0.000 2.398 6 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 6 V C 0.489 176.515 176.094 -0.112 0.000 1.026 6 V CA -0.862 61.328 62.300 -0.184 0.000 0.868 6 V CB 2.058 33.611 31.823 -0.451 0.000 0.982 6 V HN 0.667 nan 8.190 nan 0.000 0.443 7 R N 3.341 123.791 120.500 -0.084 0.000 2.265 7 R HA 0.338 4.678 4.340 -0.000 0.000 0.314 7 R C 0.232 176.453 176.300 -0.132 0.000 1.053 7 R CA -0.631 55.379 56.100 -0.149 0.000 0.931 7 R CB 0.522 30.726 30.300 -0.160 0.000 1.024 7 R HN 1.000 nan 8.270 nan 0.000 0.457 8 H N 1.728 120.780 119.070 -0.030 0.000 2.913 8 H HA 0.174 4.730 4.556 -0.000 0.000 0.365 8 H C 0.590 175.929 175.328 0.019 0.000 1.155 8 H CA 0.037 56.080 56.048 -0.008 0.000 1.417 8 H CB 0.223 29.929 29.762 -0.094 0.000 1.386 8 H HN 0.733 nan 8.280 nan 0.000 0.614 9 G N 0.587 109.521 108.800 0.223 0.000 2.699 9 G HA2 0.167 4.127 3.960 -0.000 0.000 0.246 9 G HA3 0.167 4.127 3.960 -0.000 0.000 0.246 9 G C -0.516 174.525 174.900 0.235 0.000 1.219 9 G CA -0.327 44.869 45.100 0.159 0.000 0.866 9 G HN 1.001 nan 8.290 nan 0.000 0.572 10 E N -1.204 119.080 120.200 0.139 0.000 2.398 10 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 10 E C 0.403 177.079 176.600 0.128 0.000 1.046 10 E CA -0.182 56.303 56.400 0.143 0.000 0.908 10 E CB 0.698 30.453 29.700 0.092 0.000 0.963 10 E HN 0.506 nan 8.360 nan 0.000 0.431 11 T N 0.087 114.724 114.554 0.138 0.000 2.883 11 T HA 0.267 4.617 4.350 -0.000 0.000 0.284 11 T C 1.071 175.831 174.700 0.100 0.000 1.041 11 T CA -1.039 61.104 62.100 0.071 0.000 1.007 11 T CB 1.021 69.903 68.868 0.023 0.000 1.220 11 T HN 0.425 nan 8.240 nan 0.000 0.552 12 M N -0.681 118.961 119.600 0.069 0.000 2.213 12 M HA 0.053 4.533 4.480 -0.000 0.000 0.263 12 M C 1.524 178.012 176.300 0.313 0.000 1.062 12 M CA 1.229 56.617 55.300 0.146 0.000 1.105 12 M CB -1.190 31.481 32.600 0.118 0.000 1.385 12 M HN 0.716 nan 8.290 nan 0.000 0.417 13 W N 0.847 122.179 121.300 0.054 0.000 2.584 13 W HA -0.024 4.636 4.660 -0.000 0.000 0.264 13 W C 1.959 178.509 176.519 0.051 0.000 1.264 13 W CA 0.459 57.835 57.345 0.051 0.000 1.306 13 W CB -1.556 27.939 29.460 0.058 0.000 1.110 13 W HN 0.382 nan 8.180 nan 0.000 0.606 14 N N 0.259 119.130 118.700 0.285 0.000 2.142 14 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 14 N C 1.872 177.456 175.510 0.124 0.000 1.023 14 N CA 1.904 55.062 53.050 0.179 0.000 0.852 14 N CB -0.368 38.216 38.487 0.161 0.000 0.998 14 N HN 0.130 nan 8.380 nan 0.000 0.424 15 R N 1.119 121.697 120.500 0.129 0.000 2.193 15 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 15 R C 1.119 177.472 176.300 0.088 0.000 1.055 15 R CA 1.199 57.355 56.100 0.094 0.000 0.995 15 R CB 0.035 30.387 30.300 0.086 0.000 0.893 15 R HN 0.259 nan 8.270 nan 0.000 0.459 16 E N -0.005 120.263 120.200 0.113 0.000 2.447 16 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 16 E C 0.206 176.823 176.600 0.028 0.000 1.028 16 E CA 0.360 56.803 56.400 0.072 0.000 0.876 16 E CB 0.603 30.355 29.700 0.086 0.000 0.885 16 E HN 0.613 nan 8.360 nan 0.000 0.500 17 G N 2.251 111.076 108.800 0.041 0.000 2.256 17 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.272 17 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.272 17 G C -0.273 174.614 174.900 -0.021 0.000 1.076 17 G CA 0.143 45.257 45.100 0.023 0.000 0.882 17 G HN 0.091 nan 8.290 nan 0.000 0.497 18 R N -0.882 119.564 120.500 -0.089 0.000 2.589 18 R HA 0.587 4.927 4.340 -0.000 0.000 0.293 18 R C 0.762 176.941 176.300 -0.201 0.000 0.963 18 R CA -1.060 54.871 56.100 -0.282 0.000 0.905 18 R CB 1.365 31.202 30.300 -0.772 0.000 1.144 18 R HN 0.218 nan 8.270 nan 0.000 0.459 19 L N 3.520 124.551 121.223 -0.320 0.000 2.513 19 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 19 L C -0.363 176.463 176.870 -0.073 0.000 1.187 19 L CA 0.050 54.611 54.840 -0.465 0.000 0.895 19 L CB 0.105 41.571 42.059 -0.988 0.000 1.147 19 L HN 0.314 nan 8.230 nan 0.000 0.483 20 L N 4.034 125.407 121.223 0.250 0.000 2.377 20 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 20 L C 0.129 177.391 176.870 0.654 0.000 0.991 20 L CA 0.301 55.502 54.840 0.601 0.000 0.851 20 L CB 1.248 43.639 42.059 0.553 0.000 1.218 20 L HN 0.542 nan 8.230 nan 0.000 0.420 21 G N 2.910 112.126 108.800 0.693 0.000 2.487 21 G HA2 0.044 4.004 3.960 -0.000 0.000 0.212 21 G HA3 0.044 4.004 3.960 -0.000 0.000 0.212 21 G C -0.145 175.035 174.900 0.467 0.000 1.988 21 G CA 0.078 45.477 45.100 0.499 0.000 0.724 21 G HN 0.565 nan 8.290 nan 0.000 0.755 22 W N 2.331 123.706 121.300 0.125 0.000 3.290 22 W HA 0.387 5.047 4.660 -0.000 0.000 0.287 22 W C 0.509 177.028 176.519 -0.000 0.000 1.288 22 W CA -0.660 56.670 57.345 -0.024 0.000 1.725 22 W CB -0.723 28.604 29.460 -0.221 0.000 1.103 22 W HN -0.049 nan 8.180 nan 0.000 0.670 23 T N 1.282 116.006 114.554 0.282 0.000 2.784 23 T HA -0.063 4.287 4.350 -0.000 0.000 0.291 23 T C 0.001 174.675 174.700 -0.044 0.000 0.942 23 T CA 0.126 62.285 62.100 0.099 0.000 1.161 23 T CB 0.629 69.522 68.868 0.041 0.000 0.885 23 T HN -0.172 nan 8.240 nan 0.000 0.534 24 D N 4.289 124.645 120.400 -0.074 0.000 2.801 24 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 24 D C 0.183 176.383 176.300 -0.167 0.000 1.128 24 D CA -0.146 53.789 54.000 -0.108 0.000 1.003 24 D CB -0.456 40.292 40.800 -0.088 0.000 1.110 24 D HN 0.451 nan 8.370 nan 0.000 0.477 25 L N 2.168 123.246 121.223 -0.242 0.000 2.439 25 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 25 L C -1.632 175.122 176.870 -0.192 0.000 1.179 25 L CA -1.486 53.186 54.840 -0.280 0.000 0.828 25 L CB 0.539 42.350 42.059 -0.413 0.000 1.106 25 L HN 0.160 nan 8.230 nan 0.000 0.467 26 P HA 0.286 nan 4.420 nan 0.000 0.280 26 P C -0.790 176.455 177.300 -0.092 0.000 1.272 26 P CA -0.679 62.354 63.100 -0.112 0.000 0.819 26 P CB 1.204 32.851 31.700 -0.087 0.000 1.122 27 L N 0.452 121.636 121.223 -0.064 0.000 2.453 27 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 27 L C 1.603 178.465 176.870 -0.014 0.000 1.179 27 L CA -0.241 54.583 54.840 -0.026 0.000 0.813 27 L CB 0.223 42.276 42.059 -0.010 0.000 1.110 27 L HN 0.498 nan 8.230 nan 0.000 0.466 28 T N -1.562 112.998 114.554 0.009 0.000 2.810 28 T HA 0.363 4.713 4.350 -0.000 0.000 0.277 28 T C 1.096 175.803 174.700 0.013 0.000 0.973 28 T CA -0.182 61.926 62.100 0.013 0.000 0.949 28 T CB 1.273 70.158 68.868 0.030 0.000 1.075 28 T HN 0.619 nan 8.240 nan 0.000 0.537 29 A N -0.024 122.803 122.820 0.012 0.000 1.933 29 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 29 A C 2.254 179.849 177.584 0.017 0.000 1.175 29 A CA 1.925 53.968 52.037 0.011 0.000 0.628 29 A CB -1.159 17.847 19.000 0.010 0.000 0.814 29 A HN 0.945 nan 8.150 nan 0.000 0.444 30 E N 0.160 120.375 120.200 0.024 0.000 2.106 30 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 30 E C 1.972 178.592 176.600 0.035 0.000 0.984 30 E CA 1.460 57.878 56.400 0.029 0.000 0.806 30 E CB -0.836 28.884 29.700 0.032 0.000 0.750 30 E HN 0.387 nan 8.360 nan 0.000 0.458 31 G N 0.443 109.267 108.800 0.040 0.000 2.422 31 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 31 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 31 G C 1.416 176.341 174.900 0.041 0.000 1.146 31 G CA 0.853 45.984 45.100 0.052 0.000 0.769 31 G HN 0.357 nan 8.290 nan 0.000 0.547 32 E N 0.490 120.705 120.200 0.025 0.000 2.106 32 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 32 E C 2.933 179.545 176.600 0.020 0.000 0.984 32 E CA 0.648 57.057 56.400 0.015 0.000 0.806 32 E CB -0.150 29.552 29.700 0.003 0.000 0.750 32 E HN 0.415 nan 8.360 nan 0.000 0.458 33 A N 1.432 124.266 122.820 0.022 0.000 1.902 33 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 33 A C 2.064 179.667 177.584 0.032 0.000 1.181 33 A CA 1.363 53.414 52.037 0.023 0.000 0.623 33 A CB -0.424 18.589 19.000 0.022 0.000 0.818 33 A HN 0.177 nan 8.150 nan 0.000 0.443 34 Q N -0.519 119.305 119.800 0.039 0.000 2.084 34 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 34 Q C 2.422 178.458 176.000 0.060 0.000 0.978 34 Q CA 1.411 57.243 55.803 0.048 0.000 0.844 34 Q CB -0.421 28.348 28.738 0.052 0.000 0.898 34 Q HN 0.679 nan 8.270 nan 0.000 0.426 35 A N 1.460 124.316 122.820 0.060 0.000 1.902 35 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 35 A C 2.028 179.653 177.584 0.067 0.000 1.181 35 A CA 1.311 53.391 52.037 0.071 0.000 0.623 35 A CB -0.407 18.618 19.000 0.042 0.000 0.818 35 A HN 0.209 nan 8.150 nan 0.000 0.443 36 R N -0.726 119.800 120.500 0.043 0.000 2.096 36 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 36 R C 2.356 178.683 176.300 0.044 0.000 1.127 36 R CA 1.376 57.497 56.100 0.036 0.000 0.968 36 R CB -0.303 30.009 30.300 0.019 0.000 0.861 36 R HN 0.482 nan 8.270 nan 0.000 0.440 37 R N 0.589 121.117 120.500 0.046 0.000 2.152 37 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 37 R C 2.216 178.552 176.300 0.059 0.000 1.117 37 R CA 0.934 57.061 56.100 0.045 0.000 0.981 37 R CB -0.292 30.033 30.300 0.042 0.000 0.870 37 R HN 0.235 nan 8.270 nan 0.000 0.451 38 L N 0.758 122.032 121.223 0.085 0.000 2.275 38 L HA -0.150 4.189 4.340 -0.000 0.000 0.215 38 L C 2.509 179.455 176.870 0.126 0.000 1.119 38 L CA 1.060 55.966 54.840 0.109 0.000 0.790 38 L CB -0.308 41.849 42.059 0.163 0.000 0.919 38 L HN 0.141 nan 8.230 nan 0.000 0.443 39 K N 0.515 120.984 120.400 0.115 0.000 2.152 39 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 39 K C 1.692 178.313 176.600 0.035 0.000 1.048 39 K CA 1.354 57.695 56.287 0.090 0.000 0.933 39 K CB -0.167 32.355 32.500 0.037 0.000 0.721 39 K HN 0.347 nan 8.250 nan 0.000 0.447 40 G N -1.318 107.497 108.800 0.026 0.000 3.233 40 G HA2 0.203 4.163 3.960 -0.000 0.000 0.227 40 G HA3 0.203 4.163 3.960 -0.000 0.000 0.227 40 G C 0.708 175.608 174.900 -0.001 0.000 1.175 40 G CA 0.394 45.497 45.100 0.005 0.000 0.781 40 G HN 0.358 nan 8.290 nan 0.000 0.542 41 A N -0.301 122.517 122.820 -0.004 0.000 1.933 41 A HA 0.486 4.806 4.320 -0.000 0.000 0.198 41 A C 0.796 178.282 177.584 -0.164 0.000 1.617 41 A CA -0.182 51.831 52.037 -0.040 0.000 1.039 41 A CB 0.123 19.124 19.000 0.002 0.000 1.066 41 A HN 0.183 nan 8.150 nan 0.000 0.484 42 L N 2.944 124.077 121.223 -0.150 0.000 2.453 42 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 42 L C -1.954 174.779 176.870 -0.228 0.000 1.182 42 L CA -1.530 53.107 54.840 -0.339 0.000 0.858 42 L CB 0.193 42.194 42.059 -0.096 0.000 1.120 42 L HN 0.274 nan 8.230 nan 0.000 0.474 43 P HA 0.061 nan 4.420 nan 0.000 0.274 43 P C -0.433 176.871 177.300 0.006 0.000 1.231 43 P CA -0.568 62.399 63.100 -0.222 0.000 0.790 43 P CB 0.966 32.496 31.700 -0.285 0.000 0.951 44 S N 2.036 117.740 115.700 0.006 0.000 4.069 44 S HA 0.258 4.728 4.470 -0.000 0.000 0.192 44 S C 0.569 175.228 174.600 0.099 0.000 1.441 44 S CA -0.601 57.617 58.200 0.031 0.000 0.994 44 S CB -1.295 61.853 63.200 -0.087 0.000 1.456 44 S HN 0.269 nan 8.310 nan 0.000 0.458 45 L N 0.207 121.539 121.223 0.183 0.000 2.400 45 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 45 L C -2.332 174.655 176.870 0.195 0.000 1.061 45 L CA -3.057 51.876 54.840 0.155 0.000 0.799 45 L CB -0.127 42.020 42.059 0.146 0.000 1.240 45 L HN 0.091 nan 8.230 nan 0.000 0.461 46 P HA 0.067 nan 4.420 nan 0.000 0.264 46 P C -1.099 176.265 177.300 0.107 0.000 1.183 46 P CA 0.161 63.317 63.100 0.094 0.000 0.763 46 P CB 0.613 32.388 31.700 0.124 0.000 0.807 47 A N 3.229 126.045 122.820 -0.007 0.000 2.340 47 A HA 0.800 5.120 4.320 -0.000 0.000 0.331 47 A C -1.052 176.397 177.584 -0.225 0.000 1.140 47 A CA -0.348 51.725 52.037 0.058 0.000 0.801 47 A CB 0.545 19.720 19.000 0.292 0.000 1.234 47 A HN 0.386 nan 8.150 nan 0.000 0.469 48 F N 0.159 120.227 119.950 0.196 0.000 2.603 48 F HA 0.769 5.296 4.527 -0.000 0.000 0.317 48 F C 0.479 176.400 175.800 0.202 0.000 1.066 48 F CA -0.308 57.823 58.000 0.218 0.000 0.941 48 F CB 2.600 41.743 39.000 0.239 0.000 1.291 48 F HN 0.581 nan 8.300 nan 0.000 0.472 49 S N 0.317 116.218 115.700 0.336 0.000 2.550 49 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 49 S C -0.944 173.725 174.600 0.115 0.000 1.145 49 S CA -0.640 57.690 58.200 0.216 0.000 0.852 49 S CB 1.548 64.844 63.200 0.160 0.000 1.119 49 S HN 0.822 nan 8.310 nan 0.000 0.465 50 S N 1.288 117.034 115.700 0.076 0.000 2.568 50 S HA 0.108 4.578 4.470 -0.000 0.000 0.282 50 S C 0.979 175.596 174.600 0.028 0.000 1.338 50 S CA 0.487 58.725 58.200 0.065 0.000 1.045 50 S CB 0.268 63.610 63.200 0.236 0.000 0.873 50 S HN 0.784 nan 8.310 nan 0.000 0.516 51 D N 3.285 123.665 120.400 -0.034 0.000 2.349 51 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 51 D C 0.558 176.809 176.300 -0.082 0.000 1.029 51 D CA 0.084 54.042 54.000 -0.070 0.000 0.879 51 D CB -0.367 40.363 40.800 -0.116 0.000 0.906 51 D HN 0.458 nan 8.370 nan 0.000 0.528 52 L N 0.863 122.054 121.223 -0.053 0.000 2.426 52 L HA 0.016 4.356 4.340 -0.000 0.000 0.271 52 L C 1.782 178.614 176.870 -0.064 0.000 1.169 52 L CA -0.758 54.046 54.840 -0.059 0.000 0.836 52 L CB 0.959 43.023 42.059 0.008 0.000 1.112 52 L HN -0.085 nan 8.230 nan 0.000 0.465 53 L N 3.839 125.010 121.223 -0.088 0.000 2.010 53 L HA -0.272 4.068 4.340 -0.000 0.000 0.219 53 L C 2.853 179.654 176.870 -0.115 0.000 1.077 53 L CA 2.125 56.906 54.840 -0.097 0.000 0.773 53 L CB -0.581 41.419 42.059 -0.099 0.000 0.892 53 L HN 0.773 nan 8.230 nan 0.000 0.436 54 R N -0.510 119.895 120.500 -0.159 0.000 2.105 54 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 54 R C 2.012 178.213 176.300 -0.165 0.000 1.135 54 R CA 1.506 57.474 56.100 -0.220 0.000 0.967 54 R CB -1.083 28.938 30.300 -0.466 0.000 0.861 54 R HN 0.444 nan 8.270 nan 0.000 0.442 55 A N 1.713 124.443 122.820 -0.151 0.000 1.874 55 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 55 A C 2.260 179.792 177.584 -0.087 0.000 1.189 55 A CA 0.805 52.801 52.037 -0.068 0.000 0.615 55 A CB -0.310 18.645 19.000 -0.076 0.000 0.830 55 A HN 0.293 nan 8.150 nan 0.000 0.443 56 R N -0.935 119.507 120.500 -0.096 0.000 2.083 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 56 R C 2.428 178.630 176.300 -0.162 0.000 1.137 56 R CA 1.711 57.736 56.100 -0.125 0.000 0.951 56 R CB -0.294 29.951 30.300 -0.092 0.000 0.851 56 R HN 0.397 nan 8.270 nan 0.000 0.434 57 R N 0.570 120.994 120.500 -0.126 0.000 2.092 57 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 57 R C 1.945 178.169 176.300 -0.127 0.000 1.119 57 R CA 1.877 57.910 56.100 -0.111 0.000 0.970 57 R CB -0.673 29.579 30.300 -0.081 0.000 0.864 57 R HN 0.104 nan 8.270 nan 0.000 0.440 58 T N 0.144 114.622 114.554 -0.126 0.000 2.777 58 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 58 T C 1.741 176.231 174.700 -0.350 0.000 1.040 58 T CA 1.407 63.444 62.100 -0.105 0.000 1.141 58 T CB -0.435 68.462 68.868 0.047 0.000 0.868 58 T HN 0.417 nan 8.240 nan 0.000 0.444 59 A N 1.411 123.782 122.820 -0.748 0.000 1.877 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 59 A C 2.216 179.516 177.584 -0.474 0.000 1.186 59 A CA 1.998 53.215 52.037 -1.366 0.000 0.620 59 A CB -0.666 17.598 19.000 -1.227 0.000 0.822 59 A HN 0.626 nan 8.150 nan 0.000 0.443 60 E N -0.117 119.918 120.200 -0.275 0.000 2.051 60 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 60 E C 1.887 178.437 176.600 -0.082 0.000 0.991 60 E CA 1.262 57.582 56.400 -0.132 0.000 0.799 60 E CB -0.232 29.402 29.700 -0.109 0.000 0.748 60 E HN 0.614 nan 8.360 nan 0.000 0.449 61 L N 0.205 121.381 121.223 -0.079 0.000 2.275 61 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 61 L C 2.331 179.208 176.870 0.011 0.000 1.119 61 L CA 0.699 55.520 54.840 -0.032 0.000 0.790 61 L CB -0.210 41.835 42.059 -0.023 0.000 0.919 61 L HN 0.198 nan 8.230 nan 0.000 0.443 62 A N -0.434 122.414 122.820 0.047 0.000 2.238 62 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 62 A C 1.620 179.338 177.584 0.224 0.000 1.177 62 A CA 0.689 52.848 52.037 0.203 0.000 0.804 62 A CB -0.304 18.913 19.000 0.361 0.000 0.823 62 A HN 0.486 nan 8.150 nan 0.000 0.482 63 G N -1.982 106.855 108.800 0.061 0.000 2.142 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 63 G C -0.204 174.507 174.900 -0.316 0.000 1.015 63 G CA 0.127 45.147 45.100 -0.133 0.000 0.716 63 G HN 0.308 nan 8.290 nan 0.000 0.508 64 F N 0.165 120.050 119.950 -0.107 0.000 2.575 64 F HA 0.754 5.281 4.527 -0.000 0.000 0.330 64 F C 0.687 176.413 175.800 -0.123 0.000 1.056 64 F CA -0.973 56.975 58.000 -0.086 0.000 0.964 64 F CB 2.426 41.411 39.000 -0.025 0.000 1.258 64 F HN -0.045 nan 8.300 nan 0.000 0.484 65 S N 2.554 118.316 115.700 0.104 0.000 2.259 65 S HA 0.317 4.787 4.470 -0.000 0.000 0.181 65 S C -2.614 172.000 174.600 0.024 0.000 1.589 65 S CA -0.963 57.246 58.200 0.016 0.000 1.234 65 S CB 0.206 63.395 63.200 -0.019 0.000 1.119 65 S HN 0.302 nan 8.310 nan 0.000 0.458 66 P HA 0.321 nan 4.420 nan 0.000 0.274 66 P C -0.689 176.602 177.300 -0.015 0.000 1.231 66 P CA -0.600 62.506 63.100 0.011 0.000 0.790 66 P CB 0.861 32.607 31.700 0.077 0.000 0.951 67 R N 1.220 121.686 120.500 -0.057 0.000 2.340 67 R HA 0.399 4.739 4.340 -0.000 0.000 0.300 67 R C -0.025 176.419 176.300 0.241 0.000 1.069 67 R CA -0.612 55.525 56.100 0.062 0.000 0.984 67 R CB 0.350 30.706 30.300 0.094 0.000 1.003 67 R HN 0.464 nan 8.270 nan 0.000 0.459 68 L N 4.188 125.468 121.223 0.095 0.000 2.290 68 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 68 L C -0.808 176.022 176.870 -0.067 0.000 1.078 68 L CA -0.338 54.538 54.840 0.059 0.000 0.815 68 L CB 0.386 42.420 42.059 -0.042 0.000 1.162 68 L HN 0.520 nan 8.230 nan 0.000 0.435 69 Y N 3.290 123.589 120.300 -0.001 0.000 2.331 69 Y HA 0.283 4.833 4.550 0.000 0.000 0.326 69 Y C -1.850 173.953 175.900 -0.162 0.000 1.020 69 Y CA -1.622 56.439 58.100 -0.065 0.000 1.136 69 Y CB 1.830 40.213 38.460 -0.128 0.000 1.157 69 Y HN 0.405 nan 8.280 nan 0.000 0.444 70 P HA -0.097 nan 4.420 nan 0.000 0.225 70 P C 0.695 177.938 177.300 -0.094 0.000 1.148 70 P CA 1.203 64.224 63.100 -0.131 0.000 0.779 70 P CB 0.446 32.045 31.700 -0.169 0.000 0.780 71 E N -0.761 119.407 120.200 -0.053 0.000 2.333 71 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 71 E C 1.392 177.868 176.600 -0.206 0.000 1.007 71 E CA 0.714 57.066 56.400 -0.080 0.000 0.845 71 E CB -0.698 28.989 29.700 -0.022 0.000 0.766 71 E HN 0.287 nan 8.360 nan 0.000 0.507 72 L N 0.462 121.515 121.223 -0.285 0.000 2.591 72 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 72 L C 0.633 177.536 176.870 0.056 0.000 1.133 72 L CA -0.126 54.575 54.840 -0.230 0.000 0.880 72 L CB 0.067 41.934 42.059 -0.320 0.000 1.033 72 L HN -0.042 nan 8.230 nan 0.000 0.450 73 R N 0.730 121.250 120.500 0.032 0.000 2.694 73 R HA 0.068 4.408 4.340 -0.000 0.000 0.268 73 R C 0.387 176.756 176.300 0.115 0.000 1.061 73 R CA -0.348 55.746 56.100 -0.010 0.000 1.133 73 R CB 0.598 30.774 30.300 -0.206 0.000 1.020 73 R HN -0.059 nan 8.270 nan 0.000 0.475 74 E N 1.663 121.693 120.200 -0.283 0.000 2.410 74 E HA 0.004 4.354 4.350 -0.000 0.000 0.255 74 E C -0.277 176.381 176.600 0.096 0.000 1.194 74 E CA -0.169 56.200 56.400 -0.052 0.000 0.955 74 E CB 0.478 30.061 29.700 -0.195 0.000 0.988 74 E HN 0.433 nan 8.360 nan 0.000 0.461 75 I N 2.103 122.429 120.570 -0.407 0.000 2.813 75 I HA -0.032 4.138 4.170 -0.000 0.000 0.287 75 I C 0.188 175.955 176.117 -0.584 0.000 1.196 75 I CA 0.040 60.997 61.300 -0.572 0.000 1.421 75 I CB 0.396 37.735 38.000 -1.102 0.000 1.365 75 I HN 0.591 nan 8.210 nan 0.000 0.591 76 H N 7.133 125.705 119.070 -0.831 0.000 2.864 76 H HA 0.121 4.677 4.556 -0.000 0.000 0.281 76 H C -0.116 174.826 175.328 -0.643 0.000 1.093 76 H CA -0.478 54.899 56.048 -1.118 0.000 1.453 76 H CB 0.551 29.234 29.762 -1.799 0.000 1.462 76 H HN 0.622 nan 8.280 nan 0.000 0.480 77 F N 3.829 123.669 119.950 -0.183 0.000 2.802 77 F HA 0.061 4.588 4.527 0.000 0.000 0.300 77 F C 2.017 177.590 175.800 -0.377 0.000 1.168 77 F CA 0.859 58.756 58.000 -0.171 0.000 1.433 77 F CB -0.257 38.748 39.000 0.009 0.000 1.115 77 F HN 0.983 nan 8.300 nan 0.000 0.582 78 G N 1.123 109.532 108.800 -0.652 0.000 2.622 78 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.307 78 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.307 78 G C 1.419 176.219 174.900 -0.166 0.000 1.226 78 G CA 0.599 45.357 45.100 -0.570 0.000 0.997 78 G HN 0.546 nan 8.290 nan 0.000 0.551 79 A N -0.539 122.192 122.820 -0.148 0.000 2.125 79 A HA 0.311 4.631 4.320 -0.000 0.000 0.219 79 A C 2.441 179.975 177.584 -0.083 0.000 1.156 79 A CA 1.970 53.957 52.037 -0.083 0.000 0.671 79 A CB -0.323 18.622 19.000 -0.091 0.000 0.794 79 A HN 0.860 nan 8.150 nan 0.000 0.459 80 L N -0.048 121.112 121.223 -0.106 0.000 2.599 80 L HA 0.035 4.375 4.340 -0.000 0.000 0.230 80 L C 0.177 177.004 176.870 -0.072 0.000 1.141 80 L CA -0.196 54.573 54.840 -0.118 0.000 0.877 80 L CB -0.323 41.652 42.059 -0.140 0.000 1.009 80 L HN 0.274 nan 8.230 nan 0.000 0.447 81 E N 1.100 121.343 120.200 0.072 0.000 2.465 81 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 81 E C 1.170 177.750 176.600 -0.033 0.000 0.980 81 E CA 1.003 57.515 56.400 0.187 0.000 0.927 81 E CB 0.707 30.622 29.700 0.360 0.000 0.934 81 E HN 0.363 nan 8.360 nan 0.000 0.459 82 G N 2.301 110.859 108.800 -0.402 0.000 2.179 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G C 0.506 174.981 174.900 -0.709 0.000 0.977 82 G CA 0.241 44.622 45.100 -1.198 0.000 0.641 82 G HN 0.806 nan 8.290 nan 0.000 0.533 83 A N 0.359 122.928 122.820 -0.419 0.000 2.477 83 A HA 0.639 4.959 4.320 -0.000 0.000 0.246 83 A C 0.779 178.204 177.584 -0.266 0.000 1.078 83 A CA -0.081 51.784 52.037 -0.287 0.000 0.770 83 A CB 0.300 19.174 19.000 -0.210 0.000 1.011 83 A HN 0.886 nan 8.150 nan 0.000 0.494 84 L N 3.278 124.383 121.223 -0.197 0.000 2.462 84 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 84 L C 1.422 178.265 176.870 -0.046 0.000 1.166 84 L CA -0.121 54.647 54.840 -0.122 0.000 0.880 84 L CB 0.615 42.615 42.059 -0.100 0.000 1.142 84 L HN 1.046 nan 8.230 nan 0.000 0.473 85 W N 4.053 125.250 121.300 -0.173 0.000 2.363 85 W HA -0.196 4.464 4.660 0.000 0.000 0.296 85 W C 1.685 178.146 176.519 -0.098 0.000 1.212 85 W CA 1.633 58.891 57.345 -0.144 0.000 1.260 85 W CB 0.241 29.624 29.460 -0.129 0.000 1.131 85 W HN 0.813 nan 8.180 nan 0.000 0.530 86 E N -0.245 119.928 120.200 -0.045 0.000 2.085 86 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 86 E C 1.716 178.202 176.600 -0.191 0.000 0.994 86 E CA 2.394 58.722 56.400 -0.120 0.000 0.801 86 E CB -0.179 29.509 29.700 -0.020 0.000 0.743 86 E HN 0.213 nan 8.360 nan 0.000 0.453 87 T N -1.232 113.226 114.554 -0.160 0.000 3.176 87 T HA 0.200 4.550 4.350 -0.000 0.000 0.263 87 T C 0.267 174.872 174.700 -0.158 0.000 1.021 87 T CA -0.556 61.458 62.100 -0.143 0.000 0.905 87 T CB 0.098 68.910 68.868 -0.094 0.000 1.057 87 T HN -0.044 nan 8.240 nan 0.000 0.558 88 L N 3.397 124.479 121.223 -0.235 0.000 2.499 88 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 88 L C 0.364 177.147 176.870 -0.146 0.000 1.195 88 L CA -0.064 54.660 54.840 -0.194 0.000 0.882 88 L CB 0.096 41.964 42.059 -0.319 0.000 1.133 88 L HN 0.256 nan 8.230 nan 0.000 0.483 89 D N 6.591 126.983 120.400 -0.013 0.000 2.583 89 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 89 D C -1.717 174.528 176.300 -0.092 0.000 1.128 89 D CA -1.015 52.968 54.000 -0.029 0.000 0.859 89 D CB 1.386 42.207 40.800 0.036 0.000 1.169 89 D HN 0.423 nan 8.370 nan 0.000 0.481 90 P HA -0.192 nan 4.420 nan 0.000 0.217 90 P C 1.271 178.488 177.300 -0.139 0.000 1.151 90 P CA 1.755 64.771 63.100 -0.140 0.000 0.849 90 P CB -0.012 31.617 31.700 -0.118 0.000 0.787 91 R N -1.694 118.688 120.500 -0.198 0.000 2.120 91 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 91 R C 1.533 177.714 176.300 -0.197 0.000 1.123 91 R CA 1.626 57.578 56.100 -0.247 0.000 0.975 91 R CB -1.123 28.946 30.300 -0.385 0.000 0.866 91 R HN 0.174 nan 8.270 nan 0.000 0.446 92 Y N 0.751 121.056 120.300 0.007 0.000 2.347 92 Y HA 0.175 4.725 4.550 -0.000 0.000 0.294 92 Y C 2.297 178.172 175.900 -0.042 0.000 1.117 92 Y CA 0.558 58.711 58.100 0.088 0.000 1.184 92 Y CB -0.175 38.362 38.460 0.130 0.000 1.047 92 Y HN -0.007 nan 8.280 nan 0.000 0.546 93 K N 0.650 121.036 120.400 -0.023 0.000 2.057 93 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 93 K C 1.753 178.280 176.600 -0.121 0.000 1.050 93 K CA 1.715 57.862 56.287 -0.234 0.000 0.935 93 K CB -0.006 32.223 32.500 -0.452 0.000 0.715 93 K HN 0.355 nan 8.250 nan 0.000 0.439 94 E N -0.147 120.003 120.200 -0.085 0.000 2.072 94 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 94 E C 1.963 178.544 176.600 -0.033 0.000 0.985 94 E CA 0.936 57.306 56.400 -0.051 0.000 0.801 94 E CB -0.090 29.583 29.700 -0.046 0.000 0.750 94 E HN 0.371 nan 8.360 nan 0.000 0.452 95 A N 1.341 124.165 122.820 0.007 0.000 1.883 95 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 95 A C 2.202 179.731 177.584 -0.092 0.000 1.186 95 A CA 1.163 53.231 52.037 0.052 0.000 0.624 95 A CB -0.682 18.469 19.000 0.253 0.000 0.822 95 A HN 0.140 nan 8.150 nan 0.000 0.444 96 L N -0.807 120.287 121.223 -0.214 0.000 2.093 96 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 96 L C 2.417 178.953 176.870 -0.556 0.000 1.085 96 L CA 0.863 55.444 54.840 -0.432 0.000 0.755 96 L CB -0.356 41.515 42.059 -0.312 0.000 0.904 96 L HN 0.372 nan 8.230 nan 0.000 0.435 97 L N -0.971 120.092 121.223 -0.267 0.000 2.291 97 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 97 L C 2.563 179.327 176.870 -0.176 0.000 1.120 97 L CA 0.747 55.460 54.840 -0.211 0.000 0.799 97 L CB -0.315 41.757 42.059 0.022 0.000 0.925 97 L HN 0.193 nan 8.230 nan 0.000 0.446 98 R N -0.662 119.760 120.500 -0.131 0.000 2.200 98 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 98 R C 0.215 176.632 176.300 0.195 0.000 1.033 98 R CA 0.159 56.292 56.100 0.056 0.000 1.000 98 R CB 0.132 30.463 30.300 0.052 0.000 0.906 98 R HN 0.094 nan 8.270 nan 0.000 0.462 99 F N 0.305 120.300 119.950 0.075 0.000 3.091 99 F HA -0.315 4.212 4.527 0.000 0.000 0.288 99 F C 0.985 176.839 175.800 0.090 0.000 0.907 99 F CA 0.691 58.742 58.000 0.085 0.000 1.028 99 F CB -1.815 37.232 39.000 0.079 0.000 1.022 99 F HN 0.183 nan 8.300 nan 0.000 0.665 100 Q N -0.537 119.377 119.800 0.189 0.000 2.353 100 Q HA 0.476 4.816 4.340 -0.000 0.000 0.240 100 Q C 1.181 177.269 176.000 0.146 0.000 0.868 100 Q CA 0.441 56.336 55.803 0.154 0.000 0.944 100 Q CB 1.531 30.338 28.738 0.115 0.000 1.104 100 Q HN 0.498 nan 8.270 nan 0.000 0.531 101 G N 0.764 109.664 108.800 0.166 0.000 2.429 101 G HA2 0.391 4.351 3.960 -0.000 0.000 0.300 101 G HA3 0.391 4.351 3.960 -0.000 0.000 0.300 101 G C -2.294 172.778 174.900 0.286 0.000 1.598 101 G CA -0.656 44.557 45.100 0.189 0.000 0.863 101 G HN 0.007 nan 8.290 nan 0.000 0.614 102 F N 2.007 122.006 119.950 0.083 0.000 2.639 102 F HA 0.704 5.231 4.527 -0.000 0.000 0.320 102 F C -1.852 174.019 175.800 0.118 0.000 1.128 102 F CA -0.894 57.167 58.000 0.101 0.000 1.037 102 F CB 2.129 41.169 39.000 0.067 0.000 1.288 102 F HN 0.700 nan 8.300 nan 0.000 0.463 103 H N 6.809 125.561 119.070 -0.530 0.000 2.895 103 H HA 0.393 4.949 4.556 0.000 0.000 0.282 103 H C -2.949 172.048 175.328 -0.552 0.000 1.338 103 H CA -1.915 53.824 56.048 -0.515 0.000 1.595 103 H CB 1.361 31.001 29.762 -0.203 0.000 1.771 103 H HN 0.434 nan 8.280 nan 0.000 0.573 104 P HA 0.225 nan 4.420 nan 0.000 0.271 104 P C -2.810 174.319 177.300 -0.286 0.000 1.218 104 P CA -1.505 61.311 63.100 -0.474 0.000 0.780 104 P CB 0.697 32.067 31.700 -0.550 0.000 0.901 105 P HA 0.043 nan 4.420 nan 0.000 0.264 105 P C 1.104 178.286 177.300 -0.196 0.000 1.193 105 P CA 1.290 64.281 63.100 -0.182 0.000 0.763 105 P CB -0.139 31.501 31.700 -0.101 0.000 0.810 106 G N 1.978 110.673 108.800 -0.174 0.000 2.189 106 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.267 106 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.267 106 G C 0.608 175.326 174.900 -0.303 0.000 0.975 106 G CA 0.104 45.109 45.100 -0.158 0.000 0.644 106 G HN 0.877 nan 8.290 nan 0.000 0.537 107 G N -1.039 107.550 108.800 -0.352 0.000 2.971 107 G HA2 0.657 4.617 3.960 -0.000 0.000 0.235 107 G HA3 0.657 4.617 3.960 -0.000 0.000 0.235 107 G C -0.518 174.208 174.900 -0.289 0.000 1.351 107 G CA 0.224 44.973 45.100 -0.586 0.000 1.039 107 G HN 0.511 nan 8.290 nan 0.000 0.563 108 E N -0.476 119.485 120.200 -0.398 0.000 2.195 108 E HA 0.483 4.833 4.350 -0.000 0.000 0.271 108 E C 0.150 176.453 176.600 -0.494 0.000 0.923 108 E CA -0.617 55.574 56.400 -0.348 0.000 0.790 108 E CB 1.437 30.961 29.700 -0.292 0.000 1.155 108 E HN 0.519 nan 8.360 nan 0.000 0.402 109 S N 3.400 118.672 115.700 -0.714 0.000 2.617 109 S HA 0.052 4.522 4.470 -0.000 0.000 0.269 109 S C 1.081 175.602 174.600 -0.132 0.000 1.292 109 S CA -0.731 57.093 58.200 -0.627 0.000 1.010 109 S CB 1.251 64.036 63.200 -0.692 0.000 0.944 109 S HN 0.664 nan 8.310 nan 0.000 0.536 110 L N 2.473 123.721 121.223 0.041 0.000 2.042 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 110 L C 2.579 179.590 176.870 0.234 0.000 1.076 110 L CA 2.604 57.581 54.840 0.229 0.000 0.749 110 L CB -1.395 40.829 42.059 0.275 0.000 0.893 110 L HN 0.993 nan 8.230 nan 0.000 0.432 111 S N -0.466 115.306 115.700 0.120 0.000 2.368 111 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 111 S C 2.130 176.790 174.600 0.100 0.000 1.030 111 S CA 0.920 59.181 58.200 0.102 0.000 0.999 111 S CB -1.143 62.091 63.200 0.057 0.000 0.844 111 S HN 0.543 nan 8.310 nan 0.000 0.459 112 A N 1.233 124.090 122.820 0.062 0.000 1.930 112 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 112 A C 1.950 179.625 177.584 0.152 0.000 1.175 112 A CA 1.359 53.440 52.037 0.072 0.000 0.627 112 A CB -1.045 17.960 19.000 0.008 0.000 0.815 112 A HN 0.566 nan 8.150 nan 0.000 0.443 113 F N 0.943 120.915 119.950 0.038 0.000 2.075 113 F HA -0.212 4.315 4.527 0.000 0.000 0.297 113 F C 2.417 178.302 175.800 0.142 0.000 1.113 113 F CA 2.272 60.319 58.000 0.078 0.000 1.218 113 F CB -0.614 38.421 39.000 0.060 0.000 0.984 113 F HN 0.326 nan 8.300 nan 0.000 0.472 114 Q N -0.154 119.704 119.800 0.096 0.000 2.124 114 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 114 Q C 2.284 178.400 176.000 0.195 0.000 0.977 114 Q CA 1.583 57.475 55.803 0.150 0.000 0.850 114 Q CB -0.499 28.386 28.738 0.245 0.000 0.901 114 Q HN 0.488 nan 8.270 nan 0.000 0.429 115 E N 1.718 121.991 120.200 0.120 0.000 2.058 115 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 115 E C 1.989 178.646 176.600 0.096 0.000 0.997 115 E CA 1.691 58.157 56.400 0.111 0.000 0.801 115 E CB 0.029 29.780 29.700 0.084 0.000 0.746 115 E HN 0.453 nan 8.360 nan 0.000 0.450 116 R N -0.102 120.427 120.500 0.049 0.000 2.090 116 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 116 R C 2.455 178.740 176.300 -0.025 0.000 1.110 116 R CA 1.325 57.447 56.100 0.037 0.000 0.973 116 R CB -0.761 29.573 30.300 0.056 0.000 0.869 116 R HN -0.016 nan 8.270 nan 0.000 0.440 117 V N 1.106 120.906 119.914 -0.190 0.000 2.261 117 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 117 V C 2.113 178.015 176.094 -0.320 0.000 1.047 117 V CA 1.801 63.883 62.300 -0.363 0.000 1.015 117 V CB -0.579 30.797 31.823 -0.746 0.000 0.642 117 V HN 0.179 nan 8.190 nan 0.000 0.446 118 F N 0.133 120.022 119.950 -0.102 0.000 2.325 118 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 118 F C 2.529 178.322 175.800 -0.011 0.000 1.090 118 F CA 1.610 59.589 58.000 -0.035 0.000 1.392 118 F CB -0.394 38.620 39.000 0.023 0.000 1.053 118 F HN -0.000 nan 8.300 nan 0.000 0.521 119 R N -0.048 120.536 120.500 0.141 0.000 2.075 119 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 119 R C 2.264 178.568 176.300 0.007 0.000 1.126 119 R CA 1.589 57.740 56.100 0.084 0.000 0.963 119 R CB -0.742 29.610 30.300 0.087 0.000 0.858 119 R HN 0.283 nan 8.270 nan 0.000 0.435 120 F N 1.302 121.170 119.950 -0.138 0.000 2.075 120 F HA -0.138 4.389 4.527 0.000 0.000 0.297 120 F C 1.750 177.355 175.800 -0.325 0.000 1.113 120 F CA 1.563 59.417 58.000 -0.244 0.000 1.218 120 F CB -0.301 38.529 39.000 -0.283 0.000 0.984 120 F HN -0.015 nan 8.300 nan 0.000 0.472 121 L N 0.067 121.078 121.223 -0.355 0.000 2.042 121 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 121 L C 2.421 179.072 176.870 -0.366 0.000 1.076 121 L CA 1.383 55.901 54.840 -0.536 0.000 0.749 121 L CB -0.825 40.824 42.059 -0.684 0.000 0.893 121 L HN 0.109 nan 8.230 nan 0.000 0.432 122 E N 0.162 120.291 120.200 -0.120 0.000 2.268 122 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 122 E C 2.111 178.644 176.600 -0.112 0.000 0.995 122 E CA 1.052 57.458 56.400 0.010 0.000 0.836 122 E CB -0.240 29.521 29.700 0.102 0.000 0.763 122 E HN 0.507 nan 8.360 nan 0.000 0.491 123 G N 0.498 109.145 108.800 -0.255 0.000 2.712 123 G HA2 0.008 3.968 3.960 -0.000 0.000 0.212 123 G HA3 0.008 3.968 3.960 -0.000 0.000 0.212 123 G C 0.804 175.485 174.900 -0.365 0.000 1.142 123 G CA -0.284 44.651 45.100 -0.274 0.000 0.789 123 G HN 0.112 nan 8.290 nan 0.000 0.535 124 L N 0.306 121.223 121.223 -0.511 0.000 2.485 124 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 124 L C 1.123 177.859 176.870 -0.223 0.000 1.207 124 L CA 0.254 54.801 54.840 -0.489 0.000 0.855 124 L CB 0.937 42.660 42.059 -0.559 0.000 1.114 124 L HN 0.085 nan 8.230 nan 0.000 0.485 125 K N 2.207 122.521 120.400 -0.143 0.000 2.374 125 K HA 0.478 4.798 4.320 -0.000 0.000 0.202 125 K C -0.232 176.363 176.600 -0.007 0.000 1.040 125 K CA -0.088 56.168 56.287 -0.051 0.000 1.085 125 K CB 1.020 33.506 32.500 -0.023 0.000 0.873 125 K HN 0.680 nan 8.250 nan 0.000 0.539 126 A N 1.283 124.102 122.820 -0.001 0.000 2.566 126 A HA 0.491 4.811 4.320 -0.000 0.000 0.290 126 A C -3.010 174.607 177.584 0.055 0.000 1.071 126 A CA -1.330 50.733 52.037 0.042 0.000 0.658 126 A CB 0.689 19.733 19.000 0.072 0.000 1.285 126 A HN -0.172 nan 8.150 nan 0.000 0.427 127 P HA 0.447 nan 4.420 nan 0.000 0.268 127 P C -0.269 177.120 177.300 0.149 0.000 1.208 127 P CA 0.743 63.907 63.100 0.107 0.000 0.777 127 P CB 0.855 32.630 31.700 0.124 0.000 0.875 128 A N 1.571 124.490 122.820 0.165 0.000 2.599 128 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 128 A C -1.531 176.167 177.584 0.191 0.000 1.101 128 A CA -0.501 51.671 52.037 0.225 0.000 0.674 128 A CB 1.041 20.233 19.000 0.320 0.000 1.277 128 A HN 0.257 nan 8.150 nan 0.000 0.419 129 V N 1.311 121.304 119.914 0.132 0.000 2.384 129 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 129 V C -0.671 175.347 176.094 -0.127 0.000 1.020 129 V CA -0.192 62.050 62.300 -0.097 0.000 0.850 129 V CB 1.030 32.608 31.823 -0.408 0.000 0.987 129 V HN 0.624 nan 8.190 nan 0.000 0.436 130 L N 5.507 126.610 121.223 -0.200 0.000 2.294 130 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 130 L C -0.872 175.804 176.870 -0.324 0.000 1.015 130 L CA -0.275 54.493 54.840 -0.121 0.000 0.831 130 L CB 1.045 43.074 42.059 -0.051 0.000 1.217 130 L HN 0.439 nan 8.230 nan 0.000 0.420 131 F N 2.140 122.060 119.950 -0.051 0.000 2.413 131 F HA 0.447 4.974 4.527 0.000 0.000 0.359 131 F C 0.837 176.585 175.800 -0.087 0.000 1.122 131 F CA 0.200 58.150 58.000 -0.084 0.000 1.160 131 F CB 1.410 40.353 39.000 -0.094 0.000 1.146 131 F HN 0.481 nan 8.300 nan 0.000 0.514 132 T N 2.015 116.562 114.554 -0.011 0.000 2.589 132 T HA 0.422 4.772 4.350 -0.000 0.000 0.261 132 T C -0.983 173.591 174.700 -0.210 0.000 0.936 132 T CA -0.477 61.587 62.100 -0.059 0.000 1.202 132 T CB 0.682 69.558 68.868 0.013 0.000 1.576 132 T HN 0.505 nan 8.240 nan 0.000 0.464 133 H N -1.196 117.950 119.070 0.127 0.000 2.797 133 H HA 0.407 4.963 4.556 -0.000 0.000 0.362 133 H C 1.328 176.686 175.328 0.049 0.000 1.183 133 H CA -0.221 55.906 56.048 0.132 0.000 1.197 133 H CB 1.507 31.418 29.762 0.248 0.000 1.835 133 H HN 0.828 nan 8.280 nan 0.000 0.567 134 G N 0.321 109.199 108.800 0.130 0.000 2.469 134 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 134 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 134 G C 1.602 176.580 174.900 0.130 0.000 1.150 134 G CA 0.947 46.091 45.100 0.074 0.000 0.763 134 G HN 0.672 nan 8.290 nan 0.000 0.561 135 G N -0.014 108.898 108.800 0.187 0.000 2.432 135 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 135 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 135 G C 1.724 176.846 174.900 0.369 0.000 1.135 135 G CA 1.167 46.390 45.100 0.205 0.000 0.767 135 G HN 0.360 nan 8.290 nan 0.000 0.550 136 V N 0.417 120.547 119.914 0.360 0.000 2.407 136 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 136 V C 2.968 179.096 176.094 0.055 0.000 1.041 136 V CA 1.193 63.626 62.300 0.221 0.000 1.040 136 V CB -0.197 31.706 31.823 0.133 0.000 0.671 136 V HN 0.232 nan 8.190 nan 0.000 0.455 137 V N 0.368 120.311 119.914 0.049 0.000 2.343 137 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 137 V C 2.583 178.689 176.094 0.021 0.000 1.051 137 V CA 2.456 64.752 62.300 -0.007 0.000 1.036 137 V CB -0.828 30.985 31.823 -0.017 0.000 0.654 137 V HN 0.507 nan 8.190 nan 0.000 0.451 138 R N 0.330 120.872 120.500 0.070 0.000 2.081 138 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 138 R C 2.312 178.671 176.300 0.099 0.000 1.131 138 R CA 1.704 57.851 56.100 0.078 0.000 0.960 138 R CB -0.458 29.915 30.300 0.120 0.000 0.856 138 R HN 0.478 nan 8.270 nan 0.000 0.436 139 A N 0.341 123.260 122.820 0.164 0.000 1.908 139 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 139 A C 2.272 179.973 177.584 0.195 0.000 1.181 139 A CA 1.715 53.885 52.037 0.221 0.000 0.627 139 A CB -0.556 18.578 19.000 0.223 0.000 0.818 139 A HN 0.245 nan 8.150 nan 0.000 0.445 140 V N -0.069 119.874 119.914 0.047 0.000 2.307 140 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 140 V C 2.565 178.761 176.094 0.170 0.000 1.045 140 V CA 1.862 64.204 62.300 0.069 0.000 1.024 140 V CB -0.710 31.038 31.823 -0.125 0.000 0.651 140 V HN 0.567 nan 8.190 nan 0.000 0.449 141 L N -0.547 120.723 121.223 0.079 0.000 2.046 141 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 141 L C 2.780 179.680 176.870 0.050 0.000 1.077 141 L CA 1.743 56.614 54.840 0.052 0.000 0.747 141 L CB -0.540 41.524 42.059 0.009 0.000 0.896 141 L HN 0.237 nan 8.230 nan 0.000 0.432 142 R N -0.306 120.217 120.500 0.039 0.000 2.115 142 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 142 R C 2.342 178.671 176.300 0.047 0.000 1.111 142 R CA 1.096 57.190 56.100 -0.011 0.000 0.976 142 R CB -0.403 29.837 30.300 -0.101 0.000 0.870 142 R HN 0.332 nan 8.270 nan 0.000 0.445 143 A N 0.854 123.774 122.820 0.166 0.000 2.067 143 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 143 A C 1.764 179.398 177.584 0.084 0.000 1.158 143 A CA 0.977 53.127 52.037 0.189 0.000 0.661 143 A CB -0.182 19.116 19.000 0.496 0.000 0.801 143 A HN 0.194 nan 8.150 nan 0.000 0.452 144 L N -1.157 120.119 121.223 0.087 0.000 2.653 144 L HA 0.270 4.610 4.340 -0.000 0.000 0.231 144 L C 1.401 178.265 176.870 -0.010 0.000 1.153 144 L CA 0.344 55.194 54.840 0.017 0.000 0.933 144 L CB -0.158 41.930 42.059 0.047 0.000 1.175 144 L HN 0.504 nan 8.230 nan 0.000 0.473 145 G N 0.398 109.191 108.800 -0.011 0.000 2.176 145 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 145 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 145 G C 0.035 174.919 174.900 -0.027 0.000 1.024 145 G CA 0.016 45.099 45.100 -0.027 0.000 0.755 145 G HN 0.435 nan 8.290 nan 0.000 0.507 146 E N 0.036 120.222 120.200 -0.022 0.000 2.207 146 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 146 E C -0.516 176.063 176.600 -0.035 0.000 0.927 146 E CA -0.760 55.626 56.400 -0.024 0.000 0.799 146 E CB 1.996 31.687 29.700 -0.016 0.000 1.172 146 E HN 0.334 nan 8.360 nan 0.000 0.404 147 D N 0.313 120.695 120.400 -0.030 0.000 2.487 147 D HA 0.431 5.071 4.640 -0.000 0.000 0.262 147 D C 0.453 176.742 176.300 -0.019 0.000 1.130 147 D CA 0.163 54.145 54.000 -0.031 0.000 1.038 147 D CB 1.619 42.406 40.800 -0.021 0.000 1.142 147 D HN 0.562 nan 8.370 nan 0.000 0.575 148 G N -0.584 108.209 108.800 -0.011 0.000 2.749 148 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.242 148 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.242 148 G C -0.821 174.077 174.900 -0.004 0.000 1.364 148 G CA 0.212 45.311 45.100 -0.002 0.000 0.888 148 G HN 0.606 nan 8.290 nan 0.000 0.566 149 L N -2.051 119.169 121.223 -0.005 0.000 2.170 149 L HA 0.869 5.209 4.340 -0.000 0.000 0.247 149 L C -0.070 176.792 176.870 -0.012 0.000 1.078 149 L CA -0.852 53.984 54.840 -0.008 0.000 0.936 149 L CB 1.874 43.928 42.059 -0.007 0.000 1.528 149 L HN 0.969 nan 8.230 nan 0.000 0.455 150 V N 2.846 122.750 119.914 -0.017 0.000 2.435 150 V HA 0.535 4.655 4.120 -0.000 0.000 0.290 150 V C -2.195 173.885 176.094 -0.023 0.000 1.030 150 V CA -1.388 60.901 62.300 -0.018 0.000 0.881 150 V CB 1.192 33.001 31.823 -0.023 0.000 0.983 150 V HN 0.713 nan 8.190 nan 0.000 0.445 151 P HA 0.275 nan 4.420 nan 0.000 0.272 151 P C -2.834 174.448 177.300 -0.028 0.000 1.240 151 P CA -1.871 61.219 63.100 -0.016 0.000 0.791 151 P CB -0.052 31.648 31.700 -0.001 0.000 0.978 152 P HA 0.047 nan 4.420 nan 0.000 0.265 152 P C 0.996 178.289 177.300 -0.011 0.000 1.193 152 P CA 1.430 64.497 63.100 -0.055 0.000 0.765 152 P CB -0.218 31.473 31.700 -0.016 0.000 0.823 153 G N 1.372 110.167 108.800 -0.008 0.000 2.179 153 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 153 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 153 G C 0.321 175.245 174.900 0.039 0.000 0.977 153 G CA 0.386 45.508 45.100 0.037 0.000 0.641 153 G HN 0.785 nan 8.290 nan 0.000 0.533 154 S N -0.854 114.856 115.700 0.018 0.000 2.766 154 S HA 0.999 5.469 4.470 -0.000 0.000 0.307 154 S C -0.010 174.607 174.600 0.029 0.000 1.121 154 S CA 0.393 58.612 58.200 0.032 0.000 0.980 154 S CB 2.620 65.834 63.200 0.023 0.000 1.159 154 S HN 2.022 nan 8.310 nan 0.000 0.546 155 A N -0.521 122.335 122.820 0.060 0.000 2.593 155 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 155 A C -1.360 176.244 177.584 0.034 0.000 1.126 155 A CA -0.736 51.341 52.037 0.067 0.000 0.695 155 A CB 1.460 20.567 19.000 0.179 0.000 1.290 155 A HN 1.621 nan 8.150 nan 0.000 0.414 156 V N 0.144 120.028 119.914 -0.050 0.000 2.686 156 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 156 V C -0.200 175.657 176.094 -0.394 0.000 1.065 156 V CA 0.133 62.327 62.300 -0.177 0.000 0.894 156 V CB 1.502 33.251 31.823 -0.124 0.000 1.004 156 V HN 1.965 nan 8.190 nan 0.000 0.424 157 A N 6.025 128.417 122.820 -0.714 0.000 2.305 157 A HA 0.904 5.224 4.320 -0.000 0.000 0.322 157 A C -0.490 176.780 177.584 -0.524 0.000 1.187 157 A CA -0.066 51.323 52.037 -1.080 0.000 0.825 157 A CB 1.484 19.325 19.000 -1.932 0.000 1.164 157 A HN 1.926 nan 8.150 nan 0.000 0.498 158 V N -0.449 119.250 119.914 -0.359 0.000 2.962 158 V HA 0.706 4.826 4.120 -0.000 0.000 0.313 158 V C -1.013 175.049 176.094 -0.054 0.000 1.099 158 V CA -0.852 61.368 62.300 -0.134 0.000 0.971 158 V CB 2.120 33.953 31.823 0.016 0.000 1.028 158 V HN 0.761 nan 8.190 nan 0.000 0.430 159 D N 3.713 124.110 120.400 -0.005 0.000 2.485 159 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 159 D C -0.397 175.949 176.300 0.076 0.000 1.112 159 D CA -0.437 53.577 54.000 0.022 0.000 0.911 159 D CB 0.439 41.230 40.800 -0.015 0.000 1.019 159 D HN 0.770 nan 8.370 nan 0.000 0.516 160 W N 5.772 127.029 121.300 -0.070 0.000 2.253 160 W HA 0.237 4.897 4.660 0.000 0.000 0.322 160 W C -2.101 174.393 176.519 -0.042 0.000 1.342 160 W CA -1.651 55.660 57.345 -0.056 0.000 1.218 160 W CB 1.481 30.901 29.460 -0.067 0.000 1.205 160 W HN 0.358 nan 8.180 nan 0.000 0.551 161 P HA 0.249 nan 4.420 nan 0.000 0.253 161 P C 0.225 177.169 177.300 -0.593 0.000 1.863 161 P CA -0.041 62.274 63.100 -1.309 0.000 1.145 161 P CB 0.383 31.091 31.700 -1.653 0.000 1.666 162 R N 0.964 121.286 120.500 -0.297 0.000 2.062 162 R HA 0.204 4.544 4.340 -0.000 0.000 0.218 162 R C 1.051 177.278 176.300 -0.121 0.000 1.161 162 R CA 0.689 56.679 56.100 -0.183 0.000 0.994 162 R CB 0.101 30.328 30.300 -0.120 0.000 0.888 162 R HN 0.288 nan 8.270 nan 0.000 0.442 163 R N -0.877 119.579 120.500 -0.073 0.000 2.741 163 R HA 0.352 4.692 4.340 -0.000 0.000 0.274 163 R C -1.314 174.967 176.300 -0.031 0.000 1.029 163 R CA -0.863 55.209 56.100 -0.047 0.000 0.880 163 R CB 1.044 31.314 30.300 -0.050 0.000 1.264 163 R HN -0.195 nan 8.270 nan 0.000 0.465 164 V N 2.299 122.190 119.914 -0.038 0.000 2.583 164 V HA 0.138 4.258 4.120 -0.000 0.000 0.287 164 V C 1.209 177.251 176.094 -0.086 0.000 1.051 164 V CA -0.236 62.026 62.300 -0.063 0.000 1.010 164 V CB 1.176 32.964 31.823 -0.058 0.000 0.988 164 V HN 0.628 nan 8.190 nan 0.000 0.478 165 L N 4.766 125.906 121.223 -0.137 0.000 2.200 165 L HA 0.335 4.675 4.340 -0.000 0.000 0.200 165 L C 0.392 177.184 176.870 -0.129 0.000 1.072 165 L CA 0.891 55.650 54.840 -0.135 0.000 0.787 165 L CB 0.481 42.430 42.059 -0.183 0.000 0.957 165 L HN 0.499 nan 8.230 nan 0.000 0.459 166 V N -0.642 119.159 119.914 -0.188 0.000 3.174 166 V HA 0.351 4.471 4.120 -0.000 0.000 0.280 166 V C -1.581 174.422 176.094 -0.151 0.000 1.554 166 V CA -0.768 61.454 62.300 -0.130 0.000 1.016 166 V CB 2.441 34.216 31.823 -0.080 0.000 1.197 166 V HN 0.121 nan 8.190 nan 0.000 0.453 167 R N 3.512 123.971 120.500 -0.068 0.000 2.445 167 R HA 0.624 4.964 4.340 -0.000 0.000 0.308 167 R C -1.255 175.057 176.300 0.019 0.000 0.961 167 R CA -0.767 55.308 56.100 -0.043 0.000 0.862 167 R CB 2.017 32.300 30.300 -0.029 0.000 1.144 167 R HN 0.492 nan 8.270 nan 0.000 0.447 168 L N 2.796 124.055 121.223 0.060 0.000 2.426 168 L HA 0.401 4.741 4.340 -0.000 0.000 0.255 168 L C -0.693 176.222 176.870 0.074 0.000 1.080 168 L CA -0.132 54.775 54.840 0.111 0.000 0.960 168 L CB 0.959 43.155 42.059 0.227 0.000 1.326 168 L HN 0.737 nan 8.230 nan 0.000 0.441 169 A N 5.223 128.072 122.820 0.048 0.000 2.279 169 A HA 0.662 4.982 4.320 -0.000 0.000 0.306 169 A C -0.413 177.194 177.584 0.038 0.000 1.300 169 A CA -0.386 51.672 52.037 0.035 0.000 0.925 169 A CB 0.025 19.038 19.000 0.021 0.000 1.152 169 A HN 0.660 nan 8.150 nan 0.000 0.544 170 L N 0.000 121.247 121.223 0.039 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.863 54.840 0.038 0.000 0.813 170 L CB 0.000 42.086 42.059 0.044 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502