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 1ex8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.436 174.700 -0.440 0.000 1.109 1 T CA 0.000 61.900 62.100 -0.334 0.000 1.349 1 T CB 0.000 68.556 68.868 -0.521 0.000 0.612 2 V N 2.569 122.236 119.914 -0.413 0.000 2.403 2 V HA 0.514 4.448 4.120 -0.309 0.000 0.265 2 V C 0.729 176.477 176.094 -0.577 0.000 1.034 2 V CA -0.081 61.928 62.300 -0.484 0.000 1.036 2 V CB 0.227 31.771 31.823 -0.464 0.000 1.032 2 V HN 1.069 nan 8.190 nan 0.000 0.478 3 A N 6.215 128.723 122.820 -0.519 0.000 2.252 3 A HA 0.662 4.797 4.320 -0.309 0.000 0.309 3 A C -0.840 176.572 177.584 -0.287 0.000 1.285 3 A CA -0.402 51.447 52.037 -0.314 0.000 0.900 3 A CB 0.130 19.068 19.000 -0.103 0.000 1.157 3 A HN 0.704 nan 8.150 nan 0.000 0.536 4 Y N 2.524 122.807 120.300 -0.028 0.000 2.425 4 Y HA 0.451 4.822 4.550 -0.298 0.000 0.347 4 Y C 0.160 176.083 175.900 0.038 0.000 0.976 4 Y CA 0.104 58.198 58.100 -0.010 0.000 1.190 4 Y CB 0.796 39.236 38.460 -0.032 0.000 1.136 4 Y HN 0.507 nan 8.280 nan 0.000 0.517 5 I N 3.028 123.692 120.570 0.158 0.000 2.441 5 I HA 0.597 4.581 4.170 -0.309 0.000 0.295 5 I C -0.191 176.004 176.117 0.130 0.000 0.994 5 I CA -0.889 60.493 61.300 0.136 0.000 1.144 5 I CB 1.699 39.757 38.000 0.097 0.000 1.314 5 I HN 0.618 nan 8.210 nan 0.000 0.445 6 A N 7.592 130.484 122.820 0.119 0.000 2.274 6 A HA 0.741 4.875 4.320 -0.309 0.000 0.309 6 A C -0.427 177.210 177.584 0.088 0.000 1.226 6 A CA -0.417 51.683 52.037 0.104 0.000 0.853 6 A CB 0.168 19.217 19.000 0.081 0.000 1.146 6 A HN 0.633 nan 8.150 nan 0.000 0.518 7 I N 2.482 123.094 120.570 0.069 0.000 2.377 7 I HA 0.603 4.587 4.170 -0.309 0.000 0.293 7 I C 0.657 176.782 176.117 0.013 0.000 0.987 7 I CA -0.361 60.952 61.300 0.022 0.000 1.185 7 I CB 1.979 39.955 38.000 -0.041 0.000 1.341 7 I HN 0.694 nan 8.210 nan 0.000 0.455 8 G N 2.900 111.713 108.800 0.022 0.000 2.620 8 G HA2 0.613 4.388 3.960 -0.309 0.000 0.301 8 G HA3 0.613 4.388 3.960 -0.309 0.000 0.301 8 G C -1.489 173.432 174.900 0.034 0.000 1.347 8 G CA -0.519 44.617 45.100 0.061 0.000 0.971 8 G HN 0.535 nan 8.290 nan 0.000 0.488 9 S N 0.077 115.774 115.700 -0.004 0.000 2.563 9 S HA 0.443 4.728 4.470 -0.309 0.000 0.279 9 S C -0.771 173.619 174.600 -0.350 0.000 1.155 9 S CA -0.615 57.494 58.200 -0.152 0.000 0.928 9 S CB 1.185 64.268 63.200 -0.195 0.000 1.107 9 S HN 1.115 nan 8.310 nan 0.000 0.462 10 N N 4.655 123.064 118.700 -0.484 0.000 2.387 10 N HA 0.284 4.839 4.740 -0.309 0.000 0.259 10 N C -0.866 174.487 175.510 -0.261 0.000 1.369 10 N CA -0.195 52.555 53.050 -0.501 0.000 0.867 10 N CB -0.133 37.737 38.487 -1.028 0.000 1.341 10 N HN 0.506 nan 8.380 nan 0.000 0.495 11 L N -0.375 120.741 121.223 -0.179 0.000 2.376 11 L HA 0.733 4.887 4.340 -0.309 0.000 0.258 11 L C 0.081 176.909 176.870 -0.069 0.000 1.013 11 L CA -1.045 53.737 54.840 -0.097 0.000 0.822 11 L CB 2.055 44.068 42.059 -0.076 0.000 1.388 11 L HN 0.047 nan 8.230 nan 0.000 0.413 12 A N 1.686 124.483 122.820 -0.038 0.000 2.739 12 A HA -0.133 4.001 4.320 -0.309 0.000 0.296 12 A C 0.536 178.104 177.584 -0.027 0.000 1.488 12 A CA 1.004 53.026 52.037 -0.026 0.000 0.746 12 A CB -1.745 17.238 19.000 -0.028 0.000 1.047 12 A HN 1.417 nan 8.150 nan 0.000 0.477 13 S N -2.251 113.442 115.700 -0.012 0.000 3.590 13 S HA -0.052 4.232 4.470 -0.309 0.000 0.527 13 S C -0.633 173.925 174.600 -0.070 0.000 0.745 13 S CA 0.578 58.780 58.200 0.004 0.000 1.392 13 S CB -0.767 62.444 63.200 0.018 0.000 0.906 13 S HN 0.613 nan 8.310 nan 0.000 0.760 14 P HA -0.185 nan 4.420 nan 0.000 0.217 14 P C 1.740 178.784 177.300 -0.427 0.000 1.158 14 P CA 1.305 64.203 63.100 -0.337 0.000 0.887 14 P CB 0.075 31.444 31.700 -0.553 0.000 0.792 15 L N -0.246 120.722 121.223 -0.425 0.000 2.079 15 L HA -0.187 3.967 4.340 -0.309 0.000 0.210 15 L C 2.112 178.896 176.870 -0.143 0.000 1.081 15 L CA 1.943 56.590 54.840 -0.323 0.000 0.752 15 L CB -0.975 41.033 42.059 -0.084 0.000 0.896 15 L HN -0.040 nan 8.230 nan 0.000 0.433 16 E N -0.997 119.152 120.200 -0.084 0.000 2.072 16 E HA -0.186 3.979 4.350 -0.309 0.000 0.190 16 E C 2.100 178.659 176.600 -0.068 0.000 0.982 16 E CA 0.834 57.208 56.400 -0.044 0.000 0.803 16 E CB -0.145 29.545 29.700 -0.016 0.000 0.755 16 E HN 0.600 nan 8.360 nan 0.000 0.453 17 Q N 0.520 120.259 119.800 -0.102 0.000 2.096 17 Q HA -0.120 4.035 4.340 -0.309 0.000 0.204 17 Q C 2.437 178.364 176.000 -0.122 0.000 0.982 17 Q CA 1.014 56.757 55.803 -0.101 0.000 0.850 17 Q CB -0.533 28.134 28.738 -0.117 0.000 0.901 17 Q HN 0.189 nan 8.270 nan 0.000 0.422 18 V N 1.933 121.724 119.914 -0.205 0.000 2.453 18 V HA -0.184 3.750 4.120 -0.309 0.000 0.247 18 V C 1.820 177.838 176.094 -0.127 0.000 1.048 18 V CA 1.466 63.616 62.300 -0.251 0.000 1.049 18 V CB -0.506 30.989 31.823 -0.547 0.000 0.672 18 V HN 0.304 nan 8.190 nan 0.000 0.457 19 N N 0.646 119.313 118.700 -0.056 0.000 2.244 19 N HA -0.068 4.487 4.740 -0.309 0.000 0.183 19 N C 1.886 177.408 175.510 0.019 0.000 1.016 19 N CA 1.495 54.568 53.050 0.039 0.000 0.866 19 N CB -0.434 38.092 38.487 0.066 0.000 0.980 19 N HN 0.476 nan 8.380 nan 0.000 0.430 20 A N 1.105 123.922 122.820 -0.006 0.000 1.858 20 A HA -0.019 4.115 4.320 -0.309 0.000 0.216 20 A C 2.369 179.954 177.584 0.002 0.000 1.190 20 A CA 2.067 54.102 52.037 -0.002 0.000 0.617 20 A CB -1.047 17.946 19.000 -0.012 0.000 0.827 20 A HN 0.294 nan 8.150 nan 0.000 0.443 21 A N -0.416 122.396 122.820 -0.013 0.000 1.908 21 A HA -0.108 4.026 4.320 -0.309 0.000 0.218 21 A C 2.167 179.759 177.584 0.014 0.000 1.181 21 A CA 1.647 53.682 52.037 -0.003 0.000 0.627 21 A CB -0.644 18.343 19.000 -0.022 0.000 0.818 21 A HN 0.491 nan 8.150 nan 0.000 0.445 22 L N -0.815 120.420 121.223 0.019 0.000 2.201 22 L HA -0.139 4.016 4.340 -0.309 0.000 0.212 22 L C 2.651 179.545 176.870 0.039 0.000 1.105 22 L CA 1.516 56.381 54.840 0.041 0.000 0.775 22 L CB -0.315 41.790 42.059 0.077 0.000 0.913 22 L HN 0.449 nan 8.230 nan 0.000 0.440 23 K N 0.679 121.099 120.400 0.033 0.000 2.076 23 K HA -0.088 4.047 4.320 -0.309 0.000 0.204 23 K C 2.049 178.668 176.600 0.032 0.000 1.051 23 K CA 1.225 57.531 56.287 0.031 0.000 0.949 23 K CB 0.086 32.602 32.500 0.026 0.000 0.726 23 K HN 0.215 nan 8.250 nan 0.000 0.443 24 A N 1.643 124.481 122.820 0.030 0.000 1.930 24 A HA -0.072 4.063 4.320 -0.309 0.000 0.217 24 A C 2.236 179.847 177.584 0.045 0.000 1.175 24 A CA 0.920 52.979 52.037 0.037 0.000 0.627 24 A CB -0.505 18.515 19.000 0.034 0.000 0.815 24 A HN 0.301 nan 8.150 nan 0.000 0.443 25 L N -0.651 120.596 121.223 0.040 0.000 2.042 25 L HA -0.152 4.003 4.340 -0.309 0.000 0.210 25 L C 2.683 179.574 176.870 0.035 0.000 1.076 25 L CA 1.239 56.103 54.840 0.040 0.000 0.749 25 L CB -0.457 41.622 42.059 0.033 0.000 0.893 25 L HN 0.492 nan 8.230 nan 0.000 0.432 26 G N -1.572 107.249 108.800 0.035 0.000 2.572 26 G HA2 -0.182 3.592 3.960 -0.309 0.000 0.216 26 G HA3 -0.182 3.592 3.960 -0.309 0.000 0.216 26 G C 0.949 175.875 174.900 0.043 0.000 1.133 26 G CA 0.328 45.452 45.100 0.041 0.000 0.791 26 G HN 0.277 nan 8.290 nan 0.000 0.538 27 D N 0.315 120.740 120.400 0.041 0.000 2.363 27 D HA 0.073 4.527 4.640 -0.309 0.000 0.220 27 D C 1.191 177.521 176.300 0.050 0.000 0.994 27 D CA -0.107 53.918 54.000 0.042 0.000 0.890 27 D CB 0.149 40.974 40.800 0.042 0.000 0.906 27 D HN 0.289 nan 8.370 nan 0.000 0.530 28 I N 2.168 122.766 120.570 0.047 0.000 2.648 28 I HA 0.031 4.015 4.170 -0.309 0.000 0.284 28 I C -1.933 174.182 176.117 -0.003 0.000 1.153 28 I CA -1.611 59.709 61.300 0.034 0.000 1.426 28 I CB 0.398 38.401 38.000 0.006 0.000 1.381 28 I HN -0.257 nan 8.210 nan 0.000 0.571 29 P HA 0.004 nan 4.420 nan 0.000 0.269 29 P C -0.203 177.072 177.300 -0.042 0.000 1.209 29 P CA 0.166 63.251 63.100 -0.024 0.000 0.776 29 P CB 0.347 32.035 31.700 -0.020 0.000 0.876 30 E N -0.744 119.450 120.200 -0.010 0.000 2.440 30 E HA -0.160 4.005 4.350 -0.309 0.000 0.246 30 E C -0.770 175.842 176.600 0.021 0.000 1.165 30 E CA 1.075 57.476 56.400 0.001 0.000 0.726 30 E CB -2.070 27.624 29.700 -0.011 0.000 1.271 30 E HN 0.448 nan 8.360 nan 0.000 0.397 31 S N 0.199 115.925 115.700 0.044 0.000 2.556 31 S HA 0.741 5.025 4.470 -0.309 0.000 0.271 31 S C -0.568 174.122 174.600 0.149 0.000 1.135 31 S CA -0.906 57.331 58.200 0.061 0.000 0.858 31 S CB 2.525 65.720 63.200 -0.008 0.000 1.114 31 S HN 0.387 nan 8.310 nan 0.000 0.468 32 H N -0.444 118.599 119.070 -0.045 0.000 3.037 32 H HA 0.545 5.089 4.556 -0.020 0.000 0.355 32 H C -1.731 173.572 175.328 -0.043 0.000 1.263 32 H CA -1.092 54.935 56.048 -0.035 0.000 1.129 32 H CB 0.424 30.167 29.762 -0.032 0.000 1.861 32 H HN 0.540 nan 8.280 nan 0.000 0.546 33 I N 2.841 123.381 120.570 -0.050 0.000 2.337 33 I HA 0.009 3.993 4.170 -0.309 0.000 0.291 33 I C 1.738 177.787 176.117 -0.114 0.000 1.046 33 I CA -0.330 60.906 61.300 -0.106 0.000 1.324 33 I CB 1.202 39.190 38.000 -0.020 0.000 1.409 33 I HN 0.466 nan 8.210 nan 0.000 0.494 34 L N 5.292 126.391 121.223 -0.207 0.000 2.027 34 L HA -0.037 4.118 4.340 -0.309 0.000 0.206 34 L C 0.304 177.146 176.870 -0.046 0.000 1.074 34 L CA 1.445 56.207 54.840 -0.130 0.000 0.745 34 L CB 0.138 42.089 42.059 -0.180 0.000 0.898 34 L HN 0.706 nan 8.230 nan 0.000 0.433 35 T N -2.071 112.460 114.554 -0.039 0.000 2.942 35 T HA 0.476 4.640 4.350 -0.309 0.000 0.327 35 T C -0.944 173.776 174.700 0.034 0.000 1.360 35 T CA -0.571 61.532 62.100 0.006 0.000 1.055 35 T CB 2.462 71.345 68.868 0.025 0.000 1.261 35 T HN -0.280 nan 8.240 nan 0.000 0.485 36 V N 1.947 121.893 119.914 0.054 0.000 2.735 36 V HA 0.735 4.670 4.120 -0.309 0.000 0.310 36 V C 0.737 176.898 176.094 0.113 0.000 1.061 36 V CA -0.896 61.463 62.300 0.099 0.000 0.913 36 V CB 2.100 33.997 31.823 0.124 0.000 1.005 36 V HN 1.187 nan 8.190 nan 0.000 0.428 37 S N 3.019 118.821 115.700 0.169 0.000 2.625 37 S HA 0.363 4.648 4.470 -0.309 0.000 0.258 37 S C 0.445 175.134 174.600 0.148 0.000 1.256 37 S CA -0.312 58.001 58.200 0.187 0.000 0.983 37 S CB 0.667 64.039 63.200 0.286 0.000 1.032 37 S HN 0.669 nan 8.310 nan 0.000 0.572 38 S N 0.180 115.926 115.700 0.077 0.000 2.624 38 S HA 0.492 4.777 4.470 -0.309 0.000 0.263 38 S C -0.650 173.908 174.600 -0.070 0.000 1.287 38 S CA -0.360 57.746 58.200 -0.156 0.000 0.990 38 S CB -0.198 62.764 63.200 -0.397 0.000 0.950 38 S HN 0.476 nan 8.310 nan 0.000 0.561 39 F N 1.830 121.549 119.950 -0.386 0.000 2.411 39 F HA 0.430 4.769 4.527 -0.313 0.000 0.355 39 F C -0.265 175.380 175.800 -0.259 0.000 1.117 39 F CA -1.311 56.551 58.000 -0.230 0.000 1.139 39 F CB -0.164 38.780 39.000 -0.092 0.000 1.120 39 F HN 0.384 nan 8.300 nan 0.000 0.493 40 Y N 1.640 122.142 120.300 0.337 0.000 2.429 40 Y HA 0.486 4.850 4.550 -0.310 0.000 0.342 40 Y C 0.353 176.493 175.900 0.400 0.000 1.004 40 Y CA -1.124 57.167 58.100 0.318 0.000 1.075 40 Y CB 1.614 40.212 38.460 0.230 0.000 1.214 40 Y HN 0.395 nan 8.280 nan 0.000 0.455 41 R N 1.966 122.802 120.500 0.560 0.000 2.221 41 R HA 0.483 4.638 4.340 -0.309 0.000 0.327 41 R C -0.935 175.553 176.300 0.312 0.000 1.033 41 R CA -0.206 56.188 56.100 0.490 0.000 0.887 41 R CB 0.436 30.859 30.300 0.205 0.000 1.057 41 R HN 0.882 nan 8.270 nan 0.000 0.455 42 T N 2.188 116.914 114.554 0.287 0.000 2.876 42 T HA 0.529 4.693 4.350 -0.309 0.000 0.289 42 T C -2.696 172.092 174.700 0.146 0.000 1.014 42 T CA -2.232 59.982 62.100 0.190 0.000 0.986 42 T CB 2.079 71.048 68.868 0.169 0.000 1.021 42 T HN 0.365 nan 8.240 nan 0.000 0.458 43 P HA 0.327 nan 4.420 nan 0.000 0.271 43 P C -2.667 174.647 177.300 0.023 0.000 1.218 43 P CA -1.426 61.723 63.100 0.082 0.000 0.780 43 P CB -0.750 30.988 31.700 0.064 0.000 0.901 44 P HA -0.031 nan 4.420 nan 0.000 0.265 44 P C 0.950 178.171 177.300 -0.132 0.000 1.187 44 P CA 0.080 63.179 63.100 -0.002 0.000 0.766 44 P CB 0.254 32.032 31.700 0.130 0.000 0.820 45 L N 2.889 123.915 121.223 -0.328 0.000 2.179 45 L HA 0.168 4.323 4.340 -0.309 0.000 0.208 45 L C 1.302 178.001 176.870 -0.286 0.000 1.096 45 L CA 2.084 56.720 54.840 -0.339 0.000 0.779 45 L CB -0.769 40.972 42.059 -0.530 0.000 0.922 45 L HN 0.464 nan 8.230 nan 0.000 0.443 46 G N -0.614 108.102 108.800 -0.139 0.000 3.374 46 G HA2 0.328 4.102 3.960 -0.309 0.000 0.200 46 G HA3 0.328 4.102 3.960 -0.309 0.000 0.200 46 G C -2.328 172.683 174.900 0.184 0.000 1.801 46 G CA -0.184 45.045 45.100 0.215 0.000 0.842 46 G HN 0.183 nan 8.290 nan 0.000 0.688 47 P HA 0.140 nan 4.420 nan 0.000 0.266 47 P C -0.299 177.074 177.300 0.121 0.000 1.195 47 P CA 0.237 63.429 63.100 0.154 0.000 0.768 47 P CB 1.061 32.852 31.700 0.153 0.000 0.838 48 Q N 0.857 120.712 119.800 0.092 0.000 2.408 48 Q HA -0.012 4.143 4.340 -0.309 0.000 0.205 48 Q C 0.234 176.276 176.000 0.070 0.000 0.919 48 Q CA 0.722 56.572 55.803 0.078 0.000 0.932 48 Q CB -0.087 28.687 28.738 0.060 0.000 1.058 48 Q HN 0.603 nan 8.270 nan 0.000 0.517 49 D N 1.541 121.981 120.400 0.068 0.000 2.885 49 D HA -0.005 4.449 4.640 -0.309 0.000 0.234 49 D C 0.222 176.554 176.300 0.053 0.000 1.129 49 D CA 0.069 54.101 54.000 0.053 0.000 0.991 49 D CB -0.458 40.371 40.800 0.048 0.000 1.137 49 D HN 0.236 nan 8.370 nan 0.000 0.459 50 Q N -1.595 118.238 119.800 0.056 0.000 2.633 50 Q HA 0.513 4.668 4.340 -0.309 0.000 0.289 50 Q C -3.326 172.693 176.000 0.030 0.000 0.940 50 Q CA -1.709 54.119 55.803 0.041 0.000 0.785 50 Q CB 1.068 29.842 28.738 0.060 0.000 1.467 50 Q HN -0.169 nan 8.270 nan 0.000 0.401 51 P HA 0.170 nan 4.420 nan 0.000 0.272 51 P C -0.871 176.437 177.300 0.013 0.000 1.240 51 P CA -0.107 62.992 63.100 -0.002 0.000 0.791 51 P CB 0.316 32.005 31.700 -0.020 0.000 0.978 52 D N -0.107 120.339 120.400 0.077 0.000 2.378 52 D HA 0.041 4.496 4.640 -0.309 0.000 0.238 52 D C -0.247 176.159 176.300 0.176 0.000 1.180 52 D CA 0.664 54.764 54.000 0.167 0.000 0.895 52 D CB -0.081 40.813 40.800 0.157 0.000 1.192 52 D HN 0.241 nan 8.370 nan 0.000 0.438 53 Y N 0.179 120.535 120.300 0.092 0.000 2.310 53 Y HA 0.309 4.673 4.550 -0.310 0.000 0.326 53 Y C 0.469 176.453 175.900 0.140 0.000 1.151 53 Y CA -0.618 57.505 58.100 0.038 0.000 1.195 53 Y CB 0.920 39.299 38.460 -0.134 0.000 1.210 53 Y HN 0.176 nan 8.280 nan 0.000 0.483 54 L N 3.933 125.169 121.223 0.022 0.000 2.290 54 L HA 0.354 4.508 4.340 -0.309 0.000 0.284 54 L C -0.962 175.869 176.870 -0.064 0.000 1.078 54 L CA -0.010 54.717 54.840 -0.190 0.000 0.815 54 L CB 0.232 41.748 42.059 -0.905 0.000 1.162 54 L HN 0.765 nan 8.230 nan 0.000 0.435 55 N N 3.174 121.918 118.700 0.074 0.000 2.269 55 N HA 0.855 5.409 4.740 -0.309 0.000 0.304 55 N C -1.328 174.272 175.510 0.151 0.000 1.072 55 N CA -0.376 52.749 53.050 0.126 0.000 0.802 55 N CB 2.104 40.735 38.487 0.240 0.000 1.348 55 N HN 0.675 nan 8.380 nan 0.000 0.484 56 A N 0.608 123.494 122.820 0.111 0.000 2.602 56 A HA 0.887 5.021 4.320 -0.309 0.000 0.290 56 A C -1.684 176.004 177.584 0.174 0.000 1.114 56 A CA -0.652 51.486 52.037 0.168 0.000 0.683 56 A CB 1.207 20.225 19.000 0.030 0.000 1.281 56 A HN 0.636 nan 8.150 nan 0.000 0.416 57 A N 0.077 123.022 122.820 0.208 0.000 2.355 57 A HA 0.743 4.877 4.320 -0.309 0.000 0.317 57 A C -1.062 176.625 177.584 0.171 0.000 1.094 57 A CA -0.498 51.649 52.037 0.182 0.000 0.764 57 A CB 1.301 20.414 19.000 0.189 0.000 1.230 57 A HN 1.440 nan 8.150 nan 0.000 0.448 58 V N 1.161 121.165 119.914 0.150 0.000 2.735 58 V HA 0.683 4.618 4.120 -0.309 0.000 0.310 58 V C 0.403 176.536 176.094 0.066 0.000 1.061 58 V CA -0.392 61.970 62.300 0.103 0.000 0.913 58 V CB 1.934 33.792 31.823 0.059 0.000 1.005 58 V HN 1.247 nan 8.190 nan 0.000 0.428 59 A N 4.741 127.551 122.820 -0.017 0.000 2.391 59 A HA 0.665 4.800 4.320 -0.309 0.000 0.316 59 A C -0.726 176.696 177.584 -0.271 0.000 1.381 59 A CA -0.131 51.742 52.037 -0.273 0.000 0.998 59 A CB -0.129 18.733 19.000 -0.229 0.000 1.147 59 A HN 0.770 nan 8.150 nan 0.000 0.545 60 L N 2.351 123.399 121.223 -0.291 0.000 2.265 60 L HA 0.485 4.639 4.340 -0.309 0.000 0.289 60 L C 0.177 176.847 176.870 -0.333 0.000 1.033 60 L CA -0.352 54.334 54.840 -0.255 0.000 0.814 60 L CB 1.194 43.168 42.059 -0.142 0.000 1.203 60 L HN 0.693 nan 8.230 nan 0.000 0.423 61 E N 3.311 123.255 120.200 -0.426 0.000 2.290 61 E HA 0.369 4.534 4.350 -0.309 0.000 0.277 61 E C -0.788 175.682 176.600 -0.216 0.000 1.035 61 E CA 0.189 56.362 56.400 -0.377 0.000 0.873 61 E CB 0.780 30.173 29.700 -0.511 0.000 1.029 61 E HN 0.600 nan 8.360 nan 0.000 0.419 62 T N 2.462 116.920 114.554 -0.160 0.000 2.916 62 T HA 0.373 4.537 4.350 -0.309 0.000 0.305 62 T C 0.143 174.823 174.700 -0.033 0.000 1.119 62 T CA -0.510 61.550 62.100 -0.066 0.000 1.008 62 T CB 1.313 70.161 68.868 -0.032 0.000 1.129 62 T HN 0.282 nan 8.240 nan 0.000 0.480 63 S N 2.336 118.037 115.700 0.001 0.000 2.535 63 S HA 0.323 4.607 4.470 -0.309 0.000 0.214 63 S C 0.792 175.420 174.600 0.048 0.000 0.980 63 S CA -0.297 57.914 58.200 0.019 0.000 0.907 63 S CB -0.236 62.971 63.200 0.012 0.000 0.790 63 S HN 0.558 nan 8.310 nan 0.000 0.510 64 L N 1.957 123.206 121.223 0.044 0.000 2.467 64 L HA 0.285 4.439 4.340 -0.309 0.000 0.270 64 L C 0.725 177.686 176.870 0.151 0.000 1.205 64 L CA -0.652 54.216 54.840 0.046 0.000 0.828 64 L CB 0.212 42.252 42.059 -0.033 0.000 1.101 64 L HN 0.154 nan 8.230 nan 0.000 0.479 65 A N 3.855 126.717 122.820 0.069 0.000 2.332 65 A HA 0.378 4.512 4.320 -0.309 0.000 0.258 65 A C -1.698 175.771 177.584 -0.192 0.000 1.087 65 A CA -1.225 50.812 52.037 0.000 0.000 0.802 65 A CB 0.085 19.071 19.000 -0.025 0.000 1.042 65 A HN 0.588 nan 8.150 nan 0.000 0.489 66 P HA -0.211 nan 4.420 nan 0.000 0.213 66 P C 0.973 178.080 177.300 -0.322 0.000 1.176 66 P CA 1.850 64.418 63.100 -0.887 0.000 0.919 66 P CB 0.071 31.226 31.700 -0.908 0.000 0.791 67 E N -0.857 119.221 120.200 -0.203 0.000 2.268 67 E HA -0.154 4.010 4.350 -0.309 0.000 0.195 67 E C 1.811 178.399 176.600 -0.019 0.000 0.995 67 E CA 0.615 56.963 56.400 -0.086 0.000 0.836 67 E CB -0.267 29.393 29.700 -0.066 0.000 0.763 67 E HN 0.372 nan 8.360 nan 0.000 0.491 68 E N 0.748 120.941 120.200 -0.012 0.000 2.107 68 E HA -0.142 4.022 4.350 -0.309 0.000 0.191 68 E C 2.139 178.832 176.600 0.154 0.000 0.982 68 E CA 0.405 56.855 56.400 0.083 0.000 0.809 68 E CB -0.228 29.507 29.700 0.059 0.000 0.756 68 E HN 0.181 nan 8.360 nan 0.000 0.459 69 L N 1.019 122.279 121.223 0.061 0.000 2.131 69 L HA -0.111 4.043 4.340 -0.309 0.000 0.210 69 L C 2.158 179.107 176.870 0.132 0.000 1.092 69 L CA 1.101 55.999 54.840 0.097 0.000 0.759 69 L CB -0.493 41.644 42.059 0.130 0.000 0.903 69 L HN 0.079 nan 8.230 nan 0.000 0.435 70 L N -0.384 120.886 121.223 0.079 0.000 2.109 70 L HA -0.115 4.039 4.340 -0.309 0.000 0.207 70 L C 2.202 179.117 176.870 0.074 0.000 1.086 70 L CA 1.433 56.313 54.840 0.067 0.000 0.760 70 L CB -0.886 41.188 42.059 0.024 0.000 0.910 70 L HN 0.326 nan 8.230 nan 0.000 0.437 71 N N -0.792 117.958 118.700 0.082 0.000 2.069 71 N HA -0.200 4.354 4.740 -0.309 0.000 0.191 71 N C 1.822 177.310 175.510 -0.036 0.000 1.031 71 N CA 1.640 54.697 53.050 0.012 0.000 0.852 71 N CB -0.461 38.019 38.487 -0.012 0.000 1.018 71 N HN 0.554 nan 8.380 nan 0.000 0.423 72 H N 0.416 119.498 119.070 0.021 0.000 2.270 72 H HA -0.075 4.300 4.556 -0.302 0.000 0.299 72 H C 2.172 177.517 175.328 0.028 0.000 1.077 72 H CA 2.130 58.194 56.048 0.025 0.000 1.294 72 H CB -0.545 29.236 29.762 0.031 0.000 1.371 72 H HN 0.406 nan 8.280 nan 0.000 0.491 73 T N -0.040 114.610 114.554 0.159 0.000 2.737 73 T HA -0.210 3.955 4.350 -0.309 0.000 0.269 73 T C 1.860 176.600 174.700 0.066 0.000 1.040 73 T CA 1.477 63.637 62.100 0.100 0.000 1.142 73 T CB -0.352 68.575 68.868 0.098 0.000 0.861 73 T HN 0.399 nan 8.240 nan 0.000 0.456 74 Q N 0.292 120.123 119.800 0.052 0.000 2.230 74 Q HA 0.012 4.166 4.340 -0.309 0.000 0.202 74 Q C 2.523 178.530 176.000 0.013 0.000 0.963 74 Q CA 1.112 56.934 55.803 0.032 0.000 0.866 74 Q CB -0.180 28.572 28.738 0.023 0.000 0.931 74 Q HN 0.525 nan 8.270 nan 0.000 0.452 75 R N 1.440 121.937 120.500 -0.005 0.000 2.080 75 R HA -0.134 4.021 4.340 -0.309 0.000 0.236 75 R C 1.982 178.283 176.300 0.002 0.000 1.137 75 R CA 1.446 57.534 56.100 -0.019 0.000 0.943 75 R CB -0.451 29.816 30.300 -0.055 0.000 0.846 75 R HN 0.188 nan 8.270 nan 0.000 0.431 76 I N 0.720 121.300 120.570 0.017 0.000 2.151 76 I HA -0.326 3.658 4.170 -0.309 0.000 0.243 76 I C 2.239 178.368 176.117 0.018 0.000 1.080 76 I CA 1.898 63.212 61.300 0.023 0.000 1.339 76 I CB -0.482 37.540 38.000 0.037 0.000 1.039 76 I HN 0.394 nan 8.210 nan 0.000 0.409 77 E N 0.847 121.062 120.200 0.024 0.000 2.033 77 E HA -0.259 3.905 4.350 -0.309 0.000 0.199 77 E C 2.323 178.933 176.600 0.015 0.000 1.011 77 E CA 1.496 57.910 56.400 0.023 0.000 0.815 77 E CB -0.294 29.427 29.700 0.035 0.000 0.755 77 E HN 0.460 nan 8.360 nan 0.000 0.451 78 L N 0.971 122.202 121.223 0.013 0.000 2.081 78 L HA -0.274 3.881 4.340 -0.309 0.000 0.212 78 L C 2.594 179.466 176.870 0.004 0.000 1.080 78 L CA 1.304 56.148 54.840 0.007 0.000 0.754 78 L CB -0.550 41.510 42.059 0.002 0.000 0.893 78 L HN 0.219 nan 8.230 nan 0.000 0.433 79 Q N -0.196 119.606 119.800 0.003 0.000 2.291 79 Q HA -0.190 3.964 4.340 -0.309 0.000 0.206 79 Q C 1.208 177.208 176.000 0.001 0.000 0.976 79 Q CA 0.989 56.793 55.803 0.002 0.000 0.875 79 Q CB -0.075 28.666 28.738 0.004 0.000 0.927 79 Q HN 0.654 nan 8.270 nan 0.000 0.450 80 Q N -0.371 119.430 119.800 0.001 0.000 2.211 80 Q HA 0.196 4.350 4.340 -0.309 0.000 0.231 80 Q C 0.376 176.373 176.000 -0.004 0.000 0.865 80 Q CA 0.132 55.933 55.803 -0.004 0.000 0.997 80 Q CB 0.774 29.507 28.738 -0.008 0.000 1.101 80 Q HN 0.443 nan 8.270 nan 0.000 0.468 81 G N 2.684 111.484 108.800 -0.000 0.000 2.296 81 G HA2 -0.363 3.412 3.960 -0.309 0.000 0.282 81 G HA3 -0.363 3.412 3.960 -0.309 0.000 0.282 81 G C 0.140 175.042 174.900 0.005 0.000 1.014 81 G CA 0.565 45.666 45.100 0.001 0.000 0.812 81 G HN 0.428 nan 8.290 nan 0.000 0.508 82 R N -0.198 120.308 120.500 0.009 0.000 2.401 82 R HA 0.395 4.549 4.340 -0.309 0.000 0.299 82 R C -0.220 176.093 176.300 0.022 0.000 1.064 82 R CA -0.353 55.758 56.100 0.018 0.000 1.000 82 R CB 0.567 30.883 30.300 0.028 0.000 0.973 82 R HN 0.048 nan 8.270 nan 0.000 0.438 83 V N 5.755 125.684 119.914 0.025 0.000 2.427 83 V HA 0.245 4.179 4.120 -0.309 0.000 0.286 83 V C 0.461 176.573 176.094 0.031 0.000 1.034 83 V CA -0.818 61.497 62.300 0.024 0.000 0.893 83 V CB 1.399 33.234 31.823 0.020 0.000 0.982 83 V HN 0.707 nan 8.190 nan 0.000 0.452 84 R N 4.064 124.579 120.500 0.026 0.000 2.399 84 R HA 0.206 4.361 4.340 -0.309 0.000 0.324 84 R C -0.324 175.990 176.300 0.024 0.000 1.030 84 R CA 0.282 56.398 56.100 0.026 0.000 0.984 84 R CB -0.214 30.096 30.300 0.018 0.000 0.961 84 R HN 0.606 nan 8.270 nan 0.000 0.433 85 K N 1.671 122.089 120.400 0.031 0.000 2.203 85 K HA 0.431 4.565 4.320 -0.309 0.000 0.251 85 K C 0.645 177.256 176.600 0.017 0.000 0.944 85 K CA -0.348 55.955 56.287 0.028 0.000 0.829 85 K CB 1.806 34.332 32.500 0.043 0.000 1.125 85 K HN 0.536 nan 8.250 nan 0.000 0.430 86 A N 2.438 125.262 122.820 0.007 0.000 1.848 86 A HA -0.153 3.981 4.320 -0.309 0.000 0.211 86 A C 0.408 177.981 177.584 -0.019 0.000 1.225 86 A CA 1.186 53.219 52.037 -0.007 0.000 0.637 86 A CB -0.813 18.182 19.000 -0.009 0.000 0.867 86 A HN 0.850 nan 8.150 nan 0.000 0.463 87 E N 0.530 120.717 120.200 -0.022 0.000 2.452 87 E HA 0.164 4.328 4.350 -0.309 0.000 0.261 87 E C -0.083 176.491 176.600 -0.043 0.000 0.987 87 E CA -0.123 56.249 56.400 -0.047 0.000 0.926 87 E CB 0.340 30.021 29.700 -0.031 0.000 0.934 87 E HN 0.399 nan 8.360 nan 0.000 0.452 88 R N 2.481 122.900 120.500 -0.136 0.000 2.649 88 R HA 0.052 4.207 4.340 -0.309 0.000 0.270 88 R C -0.296 176.004 176.300 0.000 0.000 1.105 88 R CA 0.345 56.358 56.100 -0.145 0.000 1.193 88 R CB 0.288 30.307 30.300 -0.468 0.000 1.120 88 R HN 0.808 nan 8.270 nan 0.000 0.561 89 W N -2.094 119.252 121.300 0.077 0.000 3.207 89 W HA -0.179 4.295 4.660 -0.310 0.000 0.291 89 W C 0.488 177.065 176.519 0.097 0.000 1.105 89 W CA 0.854 58.244 57.345 0.074 0.000 0.612 89 W CB -2.426 27.070 29.460 0.060 0.000 2.140 89 W HN 0.743 nan 8.180 nan 0.000 1.420 90 G N 1.307 110.271 108.800 0.272 0.000 2.651 90 G HA2 0.526 4.301 3.960 -0.309 0.000 0.260 90 G HA3 0.526 4.301 3.960 -0.309 0.000 0.260 90 G C -1.723 173.300 174.900 0.206 0.000 1.216 90 G CA -0.542 44.676 45.100 0.197 0.000 0.913 90 G HN -0.073 nan 8.290 nan 0.000 0.535 91 P HA 0.343 nan 4.420 nan 0.000 0.278 91 P C -0.809 176.521 177.300 0.051 0.000 1.258 91 P CA -0.302 62.843 63.100 0.076 0.000 0.811 91 P CB 1.412 33.105 31.700 -0.012 0.000 1.063 92 R N -0.780 119.717 120.500 -0.005 0.000 2.664 92 R HA 0.224 4.378 4.340 -0.309 0.000 0.266 92 R C 0.434 176.716 176.300 -0.029 0.000 1.046 92 R CA -0.424 55.686 56.100 0.015 0.000 0.885 92 R CB -0.618 29.729 30.300 0.079 0.000 1.254 92 R HN 0.491 nan 8.270 nan 0.000 0.465 93 T N -1.032 113.509 114.554 -0.021 0.000 2.867 93 T HA 0.082 4.247 4.350 -0.309 0.000 0.268 93 T C 0.857 175.531 174.700 -0.043 0.000 1.057 93 T CA 0.935 63.009 62.100 -0.043 0.000 1.136 93 T CB -0.055 68.796 68.868 -0.029 0.000 0.874 93 T HN 0.409 nan 8.240 nan 0.000 0.466 94 L N 0.269 121.488 121.223 -0.006 0.000 2.545 94 L HA 0.636 4.790 4.340 -0.309 0.000 0.258 94 L C -2.481 174.416 176.870 0.044 0.000 0.942 94 L CA -0.669 54.173 54.840 0.003 0.000 0.855 94 L CB 2.635 44.692 42.059 -0.004 0.000 1.374 94 L HN -0.104 nan 8.230 nan 0.000 0.411 95 D N 4.236 124.669 120.400 0.055 0.000 2.696 95 D HA 0.581 5.036 4.640 -0.309 0.000 0.251 95 D C -1.202 175.143 176.300 0.075 0.000 1.188 95 D CA 0.180 54.231 54.000 0.085 0.000 0.876 95 D CB 2.128 42.996 40.800 0.115 0.000 1.334 95 D HN 0.448 nan 8.370 nan 0.000 0.540 96 L N 2.545 123.819 121.223 0.085 0.000 2.316 96 L HA 0.431 4.586 4.340 -0.309 0.000 0.280 96 L C -0.496 176.449 176.870 0.125 0.000 1.006 96 L CA -0.692 54.202 54.840 0.090 0.000 0.836 96 L CB 1.597 43.701 42.059 0.075 0.000 1.221 96 L HN 0.086 nan 8.230 nan 0.000 0.418 97 D N 4.163 124.649 120.400 0.144 0.000 2.391 97 D HA 0.422 4.876 4.640 -0.309 0.000 0.245 97 D C -0.235 176.193 176.300 0.213 0.000 1.069 97 D CA -0.324 53.804 54.000 0.213 0.000 0.831 97 D CB 2.895 43.822 40.800 0.212 0.000 1.204 97 D HN 0.261 nan 8.370 nan 0.000 0.503 98 I N 3.415 124.128 120.570 0.238 0.000 2.347 98 I HA 0.062 4.046 4.170 -0.309 0.000 0.294 98 I C 1.938 178.218 176.117 0.272 0.000 1.090 98 I CA 0.002 61.439 61.300 0.229 0.000 1.314 98 I CB 0.605 38.730 38.000 0.208 0.000 1.423 98 I HN 0.281 nan 8.210 nan 0.000 0.503 99 M N 5.525 125.267 119.600 0.236 0.000 2.098 99 M HA 0.058 4.353 4.480 -0.309 0.000 0.262 99 M C 0.180 176.618 176.300 0.230 0.000 1.072 99 M CA 1.638 57.073 55.300 0.225 0.000 1.133 99 M CB 0.076 32.757 32.600 0.135 0.000 1.344 99 M HN 0.374 nan 8.290 nan 0.000 0.414 100 L N -1.717 119.642 121.223 0.225 0.000 2.434 100 L HA 0.440 4.595 4.340 -0.309 0.000 0.260 100 L C -1.406 175.630 176.870 0.276 0.000 0.983 100 L CA -0.604 54.365 54.840 0.216 0.000 0.820 100 L CB 2.605 44.726 42.059 0.104 0.000 1.361 100 L HN -0.060 nan 8.230 nan 0.000 0.410 101 F N 1.919 121.923 119.950 0.091 0.000 2.552 101 F HA 0.638 4.980 4.527 -0.307 0.000 0.369 101 F C 0.821 176.644 175.800 0.039 0.000 1.112 101 F CA 0.199 58.230 58.000 0.052 0.000 1.129 101 F CB 0.784 39.809 39.000 0.042 0.000 1.360 101 F HN 0.678 nan 8.300 nan 0.000 0.473 102 G N 4.695 113.353 108.800 -0.238 0.000 2.581 102 G HA2 -0.441 3.333 3.960 -0.309 0.000 0.291 102 G HA3 -0.441 3.333 3.960 -0.309 0.000 0.291 102 G C 0.427 175.337 174.900 0.016 0.000 1.277 102 G CA 0.562 45.585 45.100 -0.128 0.000 0.959 102 G HN 0.754 nan 8.290 nan 0.000 0.554 103 N N 2.114 120.831 118.700 0.028 0.000 2.362 103 N HA 0.174 4.728 4.740 -0.309 0.000 0.211 103 N C 0.532 176.094 175.510 0.087 0.000 1.170 103 N CA 0.796 53.874 53.050 0.047 0.000 0.828 103 N CB -0.081 38.425 38.487 0.032 0.000 1.034 103 N HN 0.610 nan 8.380 nan 0.000 0.475 104 E N -0.877 119.406 120.200 0.139 0.000 2.314 104 E HA 0.262 4.426 4.350 -0.309 0.000 0.262 104 E C -0.628 176.052 176.600 0.133 0.000 1.093 104 E CA -0.658 55.832 56.400 0.149 0.000 0.908 104 E CB 1.848 31.680 29.700 0.220 0.000 1.091 104 E HN -0.163 nan 8.360 nan 0.000 0.425 105 V N 2.890 122.865 119.914 0.102 0.000 2.380 105 V HA 0.296 4.230 4.120 -0.309 0.000 0.286 105 V C -0.547 175.583 176.094 0.060 0.000 1.015 105 V CA -0.436 61.917 62.300 0.087 0.000 0.834 105 V CB 0.549 32.417 31.823 0.076 0.000 1.009 105 V HN 0.460 nan 8.190 nan 0.000 0.428 106 I N 4.765 125.366 120.570 0.051 0.000 2.378 106 I HA 0.511 4.496 4.170 -0.309 0.000 0.291 106 I C 0.243 176.367 176.117 0.011 0.000 0.992 106 I CA -0.183 61.125 61.300 0.014 0.000 1.154 106 I CB 1.589 39.577 38.000 -0.021 0.000 1.315 106 I HN 0.451 nan 8.210 nan 0.000 0.448 107 N N 4.938 123.639 118.700 0.001 0.000 2.696 107 N HA 0.135 4.690 4.740 -0.309 0.000 0.308 107 N C -0.184 175.316 175.510 -0.017 0.000 1.915 107 N CA -0.179 52.868 53.050 -0.004 0.000 0.906 107 N CB 1.230 39.719 38.487 0.004 0.000 1.284 107 N HN 0.725 nan 8.380 nan 0.000 0.488 108 T N -2.505 112.033 114.554 -0.025 0.000 2.810 108 T HA 0.261 4.426 4.350 -0.309 0.000 0.277 108 T C 1.384 176.064 174.700 -0.033 0.000 0.973 108 T CA -0.314 61.768 62.100 -0.029 0.000 0.949 108 T CB 1.740 70.588 68.868 -0.034 0.000 1.075 108 T HN -0.086 nan 8.240 nan 0.000 0.537 109 E N 0.320 120.501 120.200 -0.031 0.000 2.097 109 E HA -0.154 4.010 4.350 -0.309 0.000 0.196 109 E C 2.210 178.789 176.600 -0.035 0.000 1.000 109 E CA 1.477 57.858 56.400 -0.032 0.000 0.804 109 E CB -0.052 29.632 29.700 -0.026 0.000 0.740 109 E HN 0.591 nan 8.360 nan 0.000 0.454 110 R N -1.107 119.373 120.500 -0.033 0.000 2.195 110 R HA 0.138 4.292 4.340 -0.309 0.000 0.197 110 R C 0.209 176.488 176.300 -0.036 0.000 0.990 110 R CA -0.086 55.996 56.100 -0.031 0.000 1.048 110 R CB 0.473 30.758 30.300 -0.025 0.000 0.997 110 R HN -0.058 nan 8.270 nan 0.000 0.502 111 L N 0.912 122.111 121.223 -0.041 0.000 2.356 111 L HA 0.359 4.514 4.340 -0.309 0.000 0.277 111 L C -1.022 175.825 176.870 -0.039 0.000 0.996 111 L CA -0.044 54.771 54.840 -0.043 0.000 0.822 111 L CB 2.203 44.228 42.059 -0.056 0.000 1.256 111 L HN -0.144 nan 8.230 nan 0.000 0.413 112 T N 4.068 118.596 114.554 -0.044 0.000 2.809 112 T HA 0.669 4.833 4.350 -0.309 0.000 0.296 112 T C -0.812 173.899 174.700 0.017 0.000 1.015 112 T CA -0.314 61.773 62.100 -0.022 0.000 0.954 112 T CB 0.939 69.783 68.868 -0.040 0.000 0.950 112 T HN 0.270 nan 8.240 nan 0.000 0.450 113 V N 6.610 126.556 119.914 0.055 0.000 2.686 113 V HA 0.436 4.371 4.120 -0.309 0.000 0.306 113 V C -2.410 173.762 176.094 0.131 0.000 1.065 113 V CA -2.352 60.014 62.300 0.111 0.000 0.894 113 V CB 2.469 34.365 31.823 0.121 0.000 1.004 113 V HN 0.596 nan 8.190 nan 0.000 0.424 114 P HA 0.098 nan 4.420 nan 0.000 0.271 114 P C -0.353 177.081 177.300 0.224 0.000 1.218 114 P CA -0.126 63.111 63.100 0.228 0.000 0.780 114 P CB 0.248 32.142 31.700 0.324 0.000 0.901 115 H N 2.762 121.924 119.070 0.153 0.000 3.064 115 H HA -0.114 4.256 4.556 -0.310 0.000 0.329 115 H C -0.335 175.080 175.328 0.146 0.000 1.020 115 H CA 0.097 56.234 56.048 0.149 0.000 1.402 115 H CB -0.068 29.773 29.762 0.131 0.000 1.379 115 H HN 0.350 nan 8.280 nan 0.000 0.594 116 Y N 4.931 125.269 120.300 0.063 0.000 2.895 116 Y HA -0.122 4.242 4.550 -0.310 0.000 0.334 116 Y C 1.122 177.164 175.900 0.237 0.000 1.261 116 Y CA 1.291 59.459 58.100 0.113 0.000 1.560 116 Y CB -0.044 38.430 38.460 0.023 0.000 1.253 116 Y HN 0.995 nan 8.280 nan 0.000 0.582 117 D N 2.857 122.983 120.400 -0.457 0.000 3.077 117 D HA -0.336 4.118 4.640 -0.309 0.000 0.217 117 D C 1.018 177.169 176.300 -0.247 0.000 1.162 117 D CA 1.747 55.454 54.000 -0.488 0.000 0.943 117 D CB -1.234 39.120 40.800 -0.745 0.000 1.122 117 D HN 0.807 nan 8.370 nan 0.000 0.413 118 M N -1.438 118.081 119.600 -0.134 0.000 2.374 118 M HA -0.011 4.283 4.480 -0.309 0.000 0.264 118 M C 1.528 177.665 176.300 -0.271 0.000 1.067 118 M CA 1.094 56.279 55.300 -0.192 0.000 1.103 118 M CB -0.194 32.368 32.600 -0.064 0.000 1.402 118 M HN -0.060 nan 8.290 nan 0.000 0.444 119 K N 0.869 121.098 120.400 -0.284 0.000 2.555 119 K HA 0.039 4.173 4.320 -0.309 0.000 0.193 119 K C 0.294 176.769 176.600 -0.209 0.000 1.032 119 K CA 0.446 56.527 56.287 -0.343 0.000 1.004 119 K CB -0.300 31.951 32.500 -0.415 0.000 0.804 119 K HN 0.502 nan 8.250 nan 0.000 0.496 120 N N 1.088 119.685 118.700 -0.172 0.000 2.235 120 N HA 0.065 4.619 4.740 -0.309 0.000 0.231 120 N C -0.675 174.821 175.510 -0.023 0.000 1.177 120 N CA 0.074 53.128 53.050 0.005 0.000 0.874 120 N CB 0.796 39.250 38.487 -0.054 0.000 1.097 120 N HN 0.059 nan 8.380 nan 0.000 0.518 121 R N -0.236 120.067 120.500 -0.329 0.000 2.412 121 R HA 0.326 4.480 4.340 -0.309 0.000 0.304 121 R C 1.046 176.910 176.300 -0.727 0.000 1.066 121 R CA -0.398 55.351 56.100 -0.585 0.000 0.923 121 R CB 1.185 30.917 30.300 -0.947 0.000 1.156 121 R HN -0.027 nan 8.270 nan 0.000 0.513 122 G N 2.405 110.939 108.800 -0.444 0.000 2.448 122 G HA2 -0.263 3.511 3.960 -0.309 0.000 0.219 122 G HA3 -0.263 3.511 3.960 -0.309 0.000 0.219 122 G C 1.069 175.866 174.900 -0.172 0.000 1.127 122 G CA 0.532 45.395 45.100 -0.396 0.000 0.766 122 G HN 0.637 nan 8.290 nan 0.000 0.552 123 F N -0.848 119.065 119.950 -0.061 0.000 2.407 123 F HA 0.342 4.682 4.527 -0.311 0.000 0.299 123 F C 2.340 178.109 175.800 -0.052 0.000 1.097 123 F CA 0.431 58.413 58.000 -0.029 0.000 1.422 123 F CB -0.239 38.730 39.000 -0.051 0.000 1.067 123 F HN 0.052 nan 8.300 nan 0.000 0.539 124 M N 0.133 119.442 119.600 -0.485 0.000 2.429 124 M HA 0.089 4.384 4.480 -0.309 0.000 0.265 124 M C 2.137 178.307 176.300 -0.218 0.000 1.120 124 M CA 1.004 56.135 55.300 -0.281 0.000 1.173 124 M CB -0.189 32.152 32.600 -0.432 0.000 1.343 124 M HN 0.235 nan 8.290 nan 0.000 0.464 125 L N -1.658 119.333 121.223 -0.386 0.000 2.109 125 L HA -0.154 4.000 4.340 -0.309 0.000 0.207 125 L C 2.091 178.778 176.870 -0.305 0.000 1.086 125 L CA 1.414 55.996 54.840 -0.430 0.000 0.760 125 L CB -0.537 41.036 42.059 -0.810 0.000 0.910 125 L HN 0.422 nan 8.230 nan 0.000 0.437 126 W N 0.640 121.809 121.300 -0.218 0.000 2.408 126 W HA -0.074 4.400 4.660 -0.311 0.000 0.311 126 W C -0.186 176.316 176.519 -0.027 0.000 1.190 126 W CA 0.300 57.563 57.345 -0.138 0.000 1.321 126 W CB -1.552 27.750 29.460 -0.263 0.000 1.143 126 W HN 0.067 nan 8.180 nan 0.000 0.501 127 P HA -0.232 nan 4.420 nan 0.000 0.215 127 P C 1.695 179.130 177.300 0.224 0.000 1.157 127 P CA 1.391 64.680 63.100 0.314 0.000 0.874 127 P CB -0.335 31.564 31.700 0.331 0.000 0.790 128 L N -1.182 120.115 121.223 0.125 0.000 1.989 128 L HA -0.164 3.991 4.340 -0.309 0.000 0.211 128 L C 2.276 179.168 176.870 0.037 0.000 1.071 128 L CA 1.867 56.720 54.840 0.022 0.000 0.749 128 L CB -1.587 40.418 42.059 -0.090 0.000 0.890 128 L HN -0.146 nan 8.230 nan 0.000 0.431 129 F N 0.563 120.478 119.950 -0.058 0.000 2.269 129 F HA -0.205 4.137 4.527 -0.308 0.000 0.301 129 F C 2.451 178.284 175.800 0.054 0.000 1.082 129 F CA 1.848 59.830 58.000 -0.030 0.000 1.360 129 F CB -0.333 38.654 39.000 -0.021 0.000 1.041 129 F HN 0.401 nan 8.300 nan 0.000 0.512 130 E N 0.520 120.789 120.200 0.114 0.000 2.110 130 E HA -0.216 3.949 4.350 -0.309 0.000 0.193 130 E C 2.082 178.667 176.600 -0.025 0.000 0.988 130 E CA 1.852 58.283 56.400 0.052 0.000 0.804 130 E CB -0.283 29.546 29.700 0.215 0.000 0.745 130 E HN 0.677 nan 8.360 nan 0.000 0.458 131 I N -3.523 117.055 120.570 0.013 0.000 3.854 131 I HA 0.359 4.343 4.170 -0.309 0.000 0.312 131 I C 0.604 176.723 176.117 0.005 0.000 1.273 131 I CA -0.021 61.300 61.300 0.034 0.000 1.298 131 I CB 0.962 39.035 38.000 0.121 0.000 1.071 131 I HN -0.024 nan 8.210 nan 0.000 0.428 132 A N 2.683 125.453 122.820 -0.084 0.000 2.984 132 A HA 0.560 4.694 4.320 -0.309 0.000 0.320 132 A C -2.142 175.334 177.584 -0.180 0.000 1.142 132 A CA -0.899 51.068 52.037 -0.118 0.000 0.772 132 A CB 0.099 18.981 19.000 -0.197 0.000 1.195 132 A HN 0.087 nan 8.150 nan 0.000 0.459 133 P HA -0.117 nan 4.420 nan 0.000 0.229 133 P C 0.846 178.100 177.300 -0.077 0.000 1.160 133 P CA 1.058 63.902 63.100 -0.426 0.000 0.777 133 P CB 0.364 31.744 31.700 -0.532 0.000 0.814 134 E N 0.116 120.275 120.200 -0.068 0.000 2.479 134 E HA 0.009 4.173 4.350 -0.309 0.000 0.193 134 E C 0.651 177.235 176.600 -0.026 0.000 1.049 134 E CA -0.471 55.916 56.400 -0.021 0.000 0.870 134 E CB -0.904 28.780 29.700 -0.027 0.000 0.944 134 E HN 0.254 nan 8.360 nan 0.000 0.492 135 L N 1.769 122.951 121.223 -0.068 0.000 2.525 135 L HA 0.031 4.186 4.340 -0.309 0.000 0.278 135 L C -0.716 176.087 176.870 -0.112 0.000 1.218 135 L CA 0.013 54.762 54.840 -0.152 0.000 0.878 135 L CB 0.678 42.547 42.059 -0.317 0.000 1.127 135 L HN -0.136 nan 8.230 nan 0.000 0.492 136 V N 5.232 125.068 119.914 -0.129 0.000 2.588 136 V HA 0.344 4.279 4.120 -0.309 0.000 0.304 136 V C -0.184 175.859 176.094 -0.085 0.000 1.042 136 V CA -0.678 61.600 62.300 -0.036 0.000 0.877 136 V CB 1.542 33.372 31.823 0.012 0.000 0.996 136 V HN 0.471 nan 8.190 nan 0.000 0.425 137 F N 4.621 124.554 119.950 -0.029 0.000 2.440 137 F HA 0.302 4.645 4.527 -0.306 0.000 0.323 137 F C -1.046 174.754 175.800 0.000 0.000 1.192 137 F CA -1.360 56.630 58.000 -0.018 0.000 1.252 137 F CB 0.424 39.406 39.000 -0.029 0.000 1.214 137 F HN 0.354 nan 8.300 nan 0.000 0.578 138 P HA -0.173 nan 4.420 nan 0.000 0.221 138 P C 0.636 177.998 177.300 0.104 0.000 1.145 138 P CA 1.445 64.617 63.100 0.119 0.000 0.795 138 P CB -0.021 31.750 31.700 0.120 0.000 0.775 139 D N -2.019 118.454 120.400 0.121 0.000 2.340 139 D HA 0.074 4.529 4.640 -0.309 0.000 0.220 139 D C 1.435 177.772 176.300 0.063 0.000 1.039 139 D CA 0.588 54.630 54.000 0.071 0.000 0.866 139 D CB -0.788 40.038 40.800 0.044 0.000 0.913 139 D HN 0.214 nan 8.370 nan 0.000 0.523 140 G N 0.139 108.991 108.800 0.088 0.000 2.195 140 G HA2 -0.291 3.483 3.960 -0.309 0.000 0.246 140 G HA3 -0.291 3.483 3.960 -0.309 0.000 0.246 140 G C 0.039 174.987 174.900 0.079 0.000 0.984 140 G CA 0.028 45.170 45.100 0.070 0.000 0.633 140 G HN 0.450 nan 8.290 nan 0.000 0.525 141 E N 0.813 121.069 120.200 0.092 0.000 2.366 141 E HA 0.390 4.555 4.350 -0.309 0.000 0.266 141 E C 0.841 177.536 176.600 0.159 0.000 1.015 141 E CA 0.009 56.449 56.400 0.067 0.000 0.906 141 E CB 0.188 29.865 29.700 -0.039 0.000 0.979 141 E HN 0.447 nan 8.360 nan 0.000 0.443 142 M N 4.030 123.688 119.600 0.097 0.000 2.216 142 M HA 0.039 4.334 4.480 -0.309 0.000 0.356 142 M C 1.097 177.461 176.300 0.106 0.000 1.205 142 M CA -0.397 54.966 55.300 0.105 0.000 1.122 142 M CB 0.999 33.632 32.600 0.056 0.000 1.571 142 M HN 0.525 nan 8.290 nan 0.000 0.464 143 L N 3.121 124.428 121.223 0.141 0.000 2.046 143 L HA -0.111 4.044 4.340 -0.309 0.000 0.208 143 L C 2.345 179.148 176.870 -0.112 0.000 1.077 143 L CA 2.062 56.956 54.840 0.090 0.000 0.747 143 L CB -0.570 41.546 42.059 0.094 0.000 0.896 143 L HN 0.738 nan 8.230 nan 0.000 0.432 144 R N -1.173 119.305 120.500 -0.037 0.000 2.148 144 R HA -0.199 3.956 4.340 -0.309 0.000 0.227 144 R C 2.281 178.490 176.300 -0.150 0.000 1.103 144 R CA 1.403 57.396 56.100 -0.179 0.000 0.983 144 R CB -0.035 30.336 30.300 0.119 0.000 0.874 144 R HN 0.530 nan 8.270 nan 0.000 0.451 145 Q N 0.677 120.445 119.800 -0.054 0.000 2.049 145 Q HA -0.055 4.099 4.340 -0.309 0.000 0.198 145 Q C 1.860 177.849 176.000 -0.018 0.000 0.971 145 Q CA 1.510 57.313 55.803 -0.000 0.000 0.833 145 Q CB -0.072 28.672 28.738 0.011 0.000 0.896 145 Q HN 0.386 nan 8.270 nan 0.000 0.434 146 I N 0.178 120.702 120.570 -0.077 0.000 2.264 146 I HA -0.270 3.714 4.170 -0.309 0.000 0.248 146 I C 1.846 177.899 176.117 -0.107 0.000 1.111 146 I CA 1.077 62.317 61.300 -0.100 0.000 1.382 146 I CB -0.224 37.674 38.000 -0.170 0.000 1.060 146 I HN 0.279 nan 8.210 nan 0.000 0.418 147 L N -0.668 120.391 121.223 -0.274 0.000 2.509 147 L HA -0.115 4.040 4.340 -0.309 0.000 0.222 147 L C 2.353 179.152 176.870 -0.119 0.000 1.123 147 L CA 0.470 55.059 54.840 -0.418 0.000 0.856 147 L CB -0.376 41.104 42.059 -0.964 0.000 0.985 147 L HN 0.265 nan 8.230 nan 0.000 0.456 148 H N -0.491 118.490 119.070 -0.148 0.000 2.451 148 H HA -0.051 4.320 4.556 -0.309 0.000 0.294 148 H C 2.170 177.483 175.328 -0.025 0.000 1.028 148 H CA 1.639 57.652 56.048 -0.059 0.000 1.349 148 H CB 0.331 30.061 29.762 -0.053 0.000 1.444 148 H HN 0.192 nan 8.280 nan 0.000 0.538 149 T N -1.982 112.536 114.554 -0.060 0.000 3.129 149 T HA 0.249 4.414 4.350 -0.309 0.000 0.251 149 T C 0.475 175.097 174.700 -0.129 0.000 1.117 149 T CA -0.289 61.742 62.100 -0.116 0.000 1.034 149 T CB 0.139 68.976 68.868 -0.052 0.000 0.968 149 T HN 0.040 nan 8.240 nan 0.000 0.526 150 R N 0.338 120.769 120.500 -0.115 0.000 2.686 150 R HA 0.714 4.868 4.340 -0.309 0.000 0.283 150 R C -0.533 175.689 176.300 -0.130 0.000 0.978 150 R CA -0.502 55.470 56.100 -0.213 0.000 0.897 150 R CB 1.554 31.567 30.300 -0.478 0.000 1.192 150 R HN 0.101 nan 8.270 nan 0.000 0.457 151 A N 3.587 126.326 122.820 -0.134 0.000 3.077 151 A HA 0.227 4.362 4.320 -0.309 0.000 0.255 151 A C -0.480 177.134 177.584 0.049 0.000 1.728 151 A CA -0.257 51.777 52.037 -0.005 0.000 1.383 151 A CB -0.862 18.125 19.000 -0.021 0.000 1.097 151 A HN 0.597 nan 8.150 nan 0.000 0.634 152 F N 0.918 120.904 119.950 0.058 0.000 2.635 152 F HA -0.033 4.310 4.527 -0.307 0.000 0.379 152 F C 0.800 176.772 175.800 0.287 0.000 1.094 152 F CA 0.713 58.784 58.000 0.118 0.000 1.300 152 F CB 0.292 39.293 39.000 0.002 0.000 1.035 152 F HN 0.477 nan 8.300 nan 0.000 0.581 153 D N 3.367 123.995 120.400 0.380 0.000 2.488 153 D HA 0.022 4.476 4.640 -0.309 0.000 0.238 153 D C -0.053 176.385 176.300 0.230 0.000 1.138 153 D CA 0.069 54.212 54.000 0.239 0.000 0.873 153 D CB 0.449 41.341 40.800 0.153 0.000 1.183 153 D HN 0.093 nan 8.370 nan 0.000 0.458 154 K N 1.581 121.974 120.400 -0.012 0.000 2.436 154 K HA 0.188 4.322 4.320 -0.309 0.000 0.275 154 K C -0.206 176.230 176.600 -0.273 0.000 0.999 154 K CA -0.072 56.021 56.287 -0.324 0.000 0.980 154 K CB 0.259 32.619 32.500 -0.233 0.000 0.919 154 K HN 0.418 nan 8.250 nan 0.000 0.484 155 L N 3.547 124.482 121.223 -0.480 0.000 2.326 155 L HA 0.219 4.373 4.340 -0.309 0.000 0.278 155 L C 0.659 177.517 176.870 -0.019 0.000 1.092 155 L CA -0.623 54.079 54.840 -0.230 0.000 0.810 155 L CB 0.677 42.429 42.059 -0.512 0.000 1.153 155 L HN 0.456 nan 8.230 nan 0.000 0.439 156 N N 2.686 121.448 118.700 0.103 0.000 2.524 156 N HA 0.209 4.764 4.740 -0.309 0.000 0.283 156 N C -0.418 175.277 175.510 0.309 0.000 1.142 156 N CA -0.582 52.556 53.050 0.146 0.000 0.984 156 N CB 1.300 39.833 38.487 0.077 0.000 1.155 156 N HN 0.360 nan 8.380 nan 0.000 0.467 157 K N 0.858 121.394 120.400 0.227 0.000 2.326 157 K HA 0.041 4.176 4.320 -0.309 0.000 0.275 157 K C 0.795 177.506 176.600 0.185 0.000 1.018 157 K CA -0.379 56.011 56.287 0.172 0.000 0.962 157 K CB 1.193 33.722 32.500 0.049 0.000 0.953 157 K HN 0.552 nan 8.250 nan 0.000 0.475 158 W N 0.000 121.341 121.300 0.068 0.000 2.388 158 W HA 0.000 4.476 4.660 -0.307 0.000 0.303 158 W CA 0.000 57.397 57.345 0.086 0.000 1.226 158 W CB 0.000 29.538 29.460 0.130 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535