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 2w3x_1_E DATA FIRST_RESID 4 DATA SEQUENCE PRYYEYRHVV GFEETNLVGN VYYVNYLRWQ GRCREMFLYE HAPEILDELR DATA SEQUENCE ADLKLFTLKA ECEFFAELAP FDRLAVRMRL VELTQTQMEL GFDYLRLGGD DATA SEQUENCE DLLVARGRQR IACMRGPNGR TEPVRVPAGL VRAFAPFRSA TVGQ 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.160 177.300 -0.234 0.000 1.155 4 P CA 0.000 62.912 63.100 -0.313 0.000 0.800 4 P CB 0.000 31.254 31.700 -0.743 0.000 0.726 5 R N 1.188 121.623 120.500 -0.109 0.000 2.721 5 R HA 0.302 4.643 4.340 0.001 0.000 0.296 5 R C -0.381 176.129 176.300 0.350 0.000 1.174 5 R CA -0.120 56.022 56.100 0.070 0.000 1.129 5 R CB -0.176 30.161 30.300 0.061 0.000 1.316 5 R HN 0.523 nan 8.270 nan 0.000 0.571 6 Y N -3.788 116.763 120.300 0.418 0.000 2.524 6 Y HA 0.395 4.946 4.550 0.001 0.000 0.347 6 Y C -1.057 174.918 175.900 0.125 0.000 1.005 6 Y CA -2.221 56.037 58.100 0.264 0.000 1.025 6 Y CB 0.562 39.076 38.460 0.090 0.000 1.275 6 Y HN -0.081 nan 8.280 nan 0.000 0.460 7 Y N 2.206 122.364 120.300 -0.236 0.000 2.304 7 Y HA 0.429 4.980 4.550 0.001 0.000 0.328 7 Y C -0.405 175.571 175.900 0.127 0.000 1.123 7 Y CA -0.684 57.209 58.100 -0.345 0.000 1.218 7 Y CB 1.218 39.315 38.460 -0.606 0.000 1.207 7 Y HN 0.871 nan 8.280 nan 0.000 0.495 8 E N 5.797 125.638 120.200 -0.598 0.000 2.176 8 E HA 0.193 4.544 4.350 0.001 0.000 0.267 8 E C -2.159 174.156 176.600 -0.475 0.000 0.893 8 E CA -0.976 55.243 56.400 -0.301 0.000 0.761 8 E CB 0.974 30.676 29.700 0.003 0.000 1.133 8 E HN 0.662 nan 8.360 nan 0.000 0.409 9 Y N 4.736 124.878 120.300 -0.264 0.000 2.328 9 Y HA 0.441 4.992 4.550 0.001 0.000 0.337 9 Y C -1.088 174.763 175.900 -0.081 0.000 0.966 9 Y CA -0.831 57.209 58.100 -0.100 0.000 1.136 9 Y CB 0.805 39.316 38.460 0.084 0.000 1.170 9 Y HN 0.447 nan 8.280 nan 0.000 0.470 10 R N 4.235 124.372 120.500 -0.605 0.000 2.532 10 R HA 0.402 4.743 4.340 0.001 0.000 0.295 10 R C -1.570 174.272 176.300 -0.763 0.000 0.968 10 R CA -1.027 54.725 56.100 -0.580 0.000 0.916 10 R CB 1.312 31.444 30.300 -0.280 0.000 1.124 10 R HN 0.810 nan 8.270 nan 0.000 0.463 11 H N 0.722 119.352 119.070 -0.734 0.000 2.947 11 H HA 0.279 4.837 4.556 0.002 0.000 0.354 11 H C -1.543 173.579 175.328 -0.342 0.000 1.085 11 H CA -0.522 55.187 56.048 -0.566 0.000 1.253 11 H CB 1.364 30.682 29.762 -0.741 0.000 1.757 11 H HN 0.259 nan 8.280 nan 0.000 0.523 12 V N 6.126 125.585 119.914 -0.759 0.000 2.385 12 V HA 0.163 4.283 4.120 0.001 0.000 0.269 12 V C 0.110 175.822 176.094 -0.636 0.000 1.043 12 V CA -0.710 61.288 62.300 -0.503 0.000 0.906 12 V CB 1.125 32.768 31.823 -0.299 0.000 0.995 12 V HN 0.642 nan 8.190 nan 0.000 0.467 13 V N 5.623 125.391 119.914 -0.243 0.000 2.599 13 V HA 0.334 4.455 4.120 0.001 0.000 0.300 13 V C 1.103 177.300 176.094 0.172 0.000 1.034 13 V CA 0.783 63.122 62.300 0.066 0.000 1.115 13 V CB 0.525 32.463 31.823 0.192 0.000 0.934 13 V HN 0.989 nan 8.190 nan 0.000 0.485 14 G N 2.770 111.709 108.800 0.231 0.000 2.795 14 G HA2 0.502 4.463 3.960 0.001 0.000 0.267 14 G HA3 0.502 4.463 3.960 0.001 0.000 0.267 14 G C 0.341 175.447 174.900 0.343 0.000 1.362 14 G CA -0.562 44.651 45.100 0.188 0.000 1.048 14 G HN 0.547 nan 8.290 nan 0.000 0.547 15 F N -0.962 119.018 119.950 0.050 0.000 2.335 15 F HA 0.077 4.605 4.527 0.001 0.000 0.296 15 F C 2.565 178.374 175.800 0.015 0.000 1.091 15 F CA 0.744 58.742 58.000 -0.004 0.000 1.399 15 F CB 0.392 39.377 39.000 -0.025 0.000 1.067 15 F HN 0.531 nan 8.300 nan 0.000 0.520 16 E N 1.405 121.739 120.200 0.223 0.000 2.153 16 E HA -0.229 4.122 4.350 0.001 0.000 0.194 16 E C 1.403 178.058 176.600 0.090 0.000 0.988 16 E CA 1.415 57.889 56.400 0.123 0.000 0.811 16 E CB 0.047 29.803 29.700 0.093 0.000 0.746 16 E HN 0.406 nan 8.360 nan 0.000 0.466 17 E N -0.112 120.171 120.200 0.140 0.000 2.418 17 E HA 0.003 4.353 4.350 0.001 0.000 0.197 17 E C -0.024 176.631 176.600 0.092 0.000 1.026 17 E CA 0.654 57.115 56.400 0.102 0.000 0.862 17 E CB 0.391 30.214 29.700 0.205 0.000 0.799 17 E HN 0.052 nan 8.360 nan 0.000 0.518 18 T N 0.925 115.537 114.554 0.096 0.000 2.943 18 T HA 0.376 4.727 4.350 0.001 0.000 0.284 18 T C 0.043 174.734 174.700 -0.014 0.000 1.015 18 T CA -0.890 61.242 62.100 0.053 0.000 1.042 18 T CB 1.175 70.064 68.868 0.034 0.000 1.055 18 T HN 0.187 nan 8.240 nan 0.000 0.500 19 N N 0.744 119.422 118.700 -0.036 0.000 3.312 19 N HA 0.338 5.079 4.740 0.001 0.000 0.361 19 N C 1.161 176.625 175.510 -0.076 0.000 1.476 19 N CA -1.042 51.954 53.050 -0.089 0.000 0.669 19 N CB -0.112 38.290 38.487 -0.142 0.000 1.629 19 N HN 0.530 nan 8.380 nan 0.000 0.612 20 L N -1.618 119.558 121.223 -0.078 0.000 2.291 20 L HA 0.207 4.548 4.340 0.001 0.000 0.214 20 L C 0.930 177.771 176.870 -0.047 0.000 1.120 20 L CA 0.814 55.614 54.840 -0.066 0.000 0.799 20 L CB -0.394 41.629 42.059 -0.060 0.000 0.925 20 L HN 0.258 nan 8.230 nan 0.000 0.446 21 V N 1.292 121.190 119.914 -0.026 0.000 2.626 21 V HA 0.035 4.156 4.120 0.001 0.000 0.252 21 V C 2.065 178.151 176.094 -0.014 0.000 1.067 21 V CA 1.506 63.801 62.300 -0.008 0.000 1.081 21 V CB -0.887 30.948 31.823 0.021 0.000 0.686 21 V HN 0.845 nan 8.190 nan 0.000 0.468 22 G N 0.762 109.547 108.800 -0.026 0.000 2.232 22 G HA2 -0.232 3.729 3.960 0.001 0.000 0.226 22 G HA3 -0.232 3.729 3.960 0.001 0.000 0.226 22 G C 0.191 175.089 174.900 -0.005 0.000 0.996 22 G CA 0.191 45.267 45.100 -0.040 0.000 0.626 22 G HN 0.699 nan 8.290 nan 0.000 0.509 23 N N 0.031 118.753 118.700 0.037 0.000 2.592 23 N HA 0.573 5.314 4.740 0.001 0.000 0.292 23 N C 0.012 175.595 175.510 0.121 0.000 1.260 23 N CA -0.293 52.808 53.050 0.085 0.000 0.910 23 N CB 1.420 39.966 38.487 0.099 0.000 1.257 23 N HN 0.235 nan 8.380 nan 0.000 0.569 24 V N 1.102 121.124 119.914 0.180 0.000 2.521 24 V HA -0.006 4.115 4.120 0.001 0.000 0.286 24 V C 0.053 176.269 176.094 0.202 0.000 1.034 24 V CA -0.414 62.001 62.300 0.191 0.000 1.045 24 V CB -0.764 31.190 31.823 0.219 0.000 0.974 24 V HN 0.596 nan 8.190 nan 0.000 0.480 25 Y N 5.717 126.002 120.300 -0.026 0.000 2.526 25 Y HA 0.059 4.611 4.550 0.003 0.000 0.330 25 Y C 1.413 177.234 175.900 -0.131 0.000 1.156 25 Y CA -0.414 57.633 58.100 -0.088 0.000 1.419 25 Y CB 0.484 38.845 38.460 -0.165 0.000 1.250 25 Y HN 0.793 nan 8.280 nan 0.000 0.540 26 Y N 3.194 123.161 120.300 -0.554 0.000 2.181 26 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 26 Y C 1.519 177.236 175.900 -0.305 0.000 1.179 26 Y CA 1.719 59.485 58.100 -0.558 0.000 1.179 26 Y CB -1.364 36.508 38.460 -0.980 0.000 0.973 26 Y HN 0.392 nan 8.280 nan 0.000 0.519 27 V N 2.020 121.084 119.914 -1.418 0.000 2.392 27 V HA -0.350 3.771 4.120 0.001 0.000 0.249 27 V C 2.210 178.027 176.094 -0.462 0.000 1.059 27 V CA 2.189 63.986 62.300 -0.837 0.000 1.051 27 V CB -0.815 30.573 31.823 -0.724 0.000 0.658 27 V HN 0.578 nan 8.190 nan 0.000 0.455 28 N N -0.657 117.723 118.700 -0.533 0.000 2.205 28 N HA -0.199 4.542 4.740 0.001 0.000 0.186 28 N C 1.760 176.559 175.510 -1.185 0.000 1.015 28 N CA 1.666 54.166 53.050 -0.916 0.000 0.862 28 N CB -0.316 37.524 38.487 -1.078 0.000 0.986 28 N HN 0.585 nan 8.380 nan 0.000 0.429 29 Y N 1.142 121.089 120.300 -0.590 0.000 2.242 29 Y HA -0.047 4.505 4.550 0.002 0.000 0.291 29 Y C 2.351 178.244 175.900 -0.011 0.000 1.137 29 Y CA 0.662 58.695 58.100 -0.111 0.000 1.181 29 Y CB -0.339 38.136 38.460 0.025 0.000 0.989 29 Y HN -0.035 nan 8.280 nan 0.000 0.527 30 L N -0.477 120.774 121.223 0.047 0.000 2.141 30 L HA -0.168 4.172 4.340 0.001 0.000 0.209 30 L C 2.609 179.416 176.870 -0.105 0.000 1.094 30 L CA 1.200 56.033 54.840 -0.012 0.000 0.763 30 L CB -0.440 41.613 42.059 -0.009 0.000 0.908 30 L HN 0.101 nan 8.230 nan 0.000 0.437 31 R N -0.319 120.049 120.500 -0.220 0.000 2.073 31 R HA -0.198 4.143 4.340 0.001 0.000 0.234 31 R C 2.108 178.325 176.300 -0.139 0.000 1.134 31 R CA 1.605 57.562 56.100 -0.238 0.000 0.952 31 R CB -0.243 29.830 30.300 -0.378 0.000 0.850 31 R HN 0.351 nan 8.270 nan 0.000 0.433 32 W N 1.527 122.772 121.300 -0.093 0.000 2.468 32 W HA -0.117 4.543 4.660 0.001 0.000 0.262 32 W C 1.892 178.258 176.519 -0.255 0.000 1.241 32 W CA 0.555 57.829 57.345 -0.118 0.000 1.232 32 W CB -0.564 28.944 29.460 0.080 0.000 1.124 32 W HN 0.382 nan 8.180 nan 0.000 0.597 33 Q N -0.701 119.008 119.800 -0.152 0.000 2.079 33 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 33 Q C 2.592 178.433 176.000 -0.265 0.000 0.974 33 Q CA 1.604 57.031 55.803 -0.626 0.000 0.840 33 Q CB -0.742 27.497 28.738 -0.832 0.000 0.898 33 Q HN 0.250 nan 8.270 nan 0.000 0.430 34 G N 0.727 109.440 108.800 -0.144 0.000 2.403 34 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 34 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 34 G C 1.495 176.348 174.900 -0.078 0.000 1.154 34 G CA 0.592 45.654 45.100 -0.064 0.000 0.784 34 G HN 0.106 nan 8.290 nan 0.000 0.538 35 R N 0.284 120.695 120.500 -0.149 0.000 2.081 35 R HA -0.059 4.282 4.340 0.001 0.000 0.235 35 R C 2.484 178.544 176.300 -0.400 0.000 1.131 35 R CA 1.651 57.587 56.100 -0.273 0.000 0.960 35 R CB -1.442 28.649 30.300 -0.349 0.000 0.856 35 R HN 0.323 nan 8.270 nan 0.000 0.436 36 C N 1.273 120.333 119.300 -0.401 0.000 2.432 36 C HA -0.058 4.403 4.460 0.001 0.000 0.277 36 C C 2.825 177.920 174.990 0.175 0.000 1.249 36 C CA 1.384 60.340 59.018 -0.105 0.000 1.725 36 C CB -0.963 26.879 27.740 0.171 0.000 2.028 36 C HN 0.681 nan 8.230 nan 0.000 0.477 37 R N 1.443 122.053 120.500 0.184 0.000 2.115 37 R HA -0.136 4.205 4.340 0.001 0.000 0.230 37 R C 1.973 178.375 176.300 0.169 0.000 1.111 37 R CA 2.139 58.370 56.100 0.219 0.000 0.976 37 R CB -0.903 29.552 30.300 0.258 0.000 0.870 37 R HN 0.833 nan 8.270 nan 0.000 0.445 38 E N 0.468 120.718 120.200 0.082 0.000 2.158 38 E HA -0.097 4.254 4.350 0.001 0.000 0.191 38 E C 1.914 178.548 176.600 0.056 0.000 0.982 38 E CA 0.558 56.991 56.400 0.055 0.000 0.823 38 E CB -0.090 29.615 29.700 0.009 0.000 0.766 38 E HN 0.232 nan 8.360 nan 0.000 0.468 39 M N 0.443 120.086 119.600 0.071 0.000 2.254 39 M HA 0.019 4.499 4.480 0.001 0.000 0.265 39 M C 2.060 178.409 176.300 0.083 0.000 1.066 39 M CA 0.867 56.264 55.300 0.163 0.000 1.123 39 M CB -0.893 31.876 32.600 0.281 0.000 1.388 39 M HN 0.207 nan 8.290 nan 0.000 0.425 40 F N 1.544 121.288 119.950 -0.342 0.000 2.095 40 F HA -0.197 4.332 4.527 0.003 0.000 0.298 40 F C 1.948 177.555 175.800 -0.321 0.000 1.104 40 F CA 1.615 59.100 58.000 -0.859 0.000 1.232 40 F CB -0.570 37.892 39.000 -0.896 0.000 0.987 40 F HN 0.017 nan 8.300 nan 0.000 0.475 41 L N -0.851 120.163 121.223 -0.348 0.000 2.079 41 L HA -0.259 4.081 4.340 0.001 0.000 0.210 41 L C 2.475 179.199 176.870 -0.244 0.000 1.081 41 L CA 1.892 56.520 54.840 -0.354 0.000 0.752 41 L CB -1.082 40.936 42.059 -0.069 0.000 0.896 41 L HN 0.317 nan 8.230 nan 0.000 0.433 42 Y N 0.802 120.967 120.300 -0.226 0.000 2.274 42 Y HA -0.236 4.314 4.550 0.001 0.000 0.290 42 Y C 2.353 178.127 175.900 -0.209 0.000 1.145 42 Y CA 1.661 59.666 58.100 -0.159 0.000 1.203 42 Y CB 0.144 38.559 38.460 -0.075 0.000 0.984 42 Y HN 0.221 nan 8.280 nan 0.000 0.533 43 E N -1.971 118.033 120.200 -0.326 0.000 2.307 43 E HA -0.051 4.300 4.350 0.001 0.000 0.195 43 E C 1.159 177.320 176.600 -0.732 0.000 0.975 43 E CA 0.526 56.614 56.400 -0.520 0.000 0.878 43 E CB 0.124 29.592 29.700 -0.387 0.000 0.845 43 E HN 0.620 nan 8.360 nan 0.000 0.488 44 H N -0.990 117.783 119.070 -0.495 0.000 3.058 44 H HA 0.380 4.937 4.556 0.002 0.000 0.258 44 H C 0.296 175.342 175.328 -0.470 0.000 1.015 44 H CA 0.491 56.242 56.048 -0.496 0.000 1.210 44 H CB 1.375 30.718 29.762 -0.698 0.000 1.481 44 H HN 0.014 nan 8.280 nan 0.000 0.492 45 A N 2.256 124.828 122.820 -0.414 0.000 3.308 45 A HA 0.279 4.600 4.320 0.001 0.000 0.275 45 A C -1.779 175.690 177.584 -0.192 0.000 0.950 45 A CA -0.924 50.948 52.037 -0.275 0.000 0.987 45 A CB 0.488 19.309 19.000 -0.298 0.000 1.146 45 A HN -0.031 nan 8.150 nan 0.000 0.488 46 P HA -0.247 nan 4.420 nan 0.000 0.218 46 P C 1.213 178.467 177.300 -0.077 0.000 1.148 46 P CA 1.715 64.733 63.100 -0.136 0.000 0.822 46 P CB 0.238 31.835 31.700 -0.172 0.000 0.784 47 E N 0.448 120.604 120.200 -0.073 0.000 2.077 47 E HA -0.156 4.195 4.350 0.001 0.000 0.193 47 E C 2.024 178.608 176.600 -0.027 0.000 0.989 47 E CA 1.096 57.471 56.400 -0.042 0.000 0.800 47 E CB -1.243 28.434 29.700 -0.037 0.000 0.746 47 E HN 0.196 nan 8.360 nan 0.000 0.452 48 I N 1.693 122.242 120.570 -0.035 0.000 2.454 48 I HA -0.174 3.997 4.170 0.001 0.000 0.254 48 I C 2.614 178.731 176.117 -0.000 0.000 1.156 48 I CA 0.718 62.011 61.300 -0.011 0.000 1.433 48 I CB -0.957 37.034 38.000 -0.015 0.000 1.082 48 I HN 0.101 nan 8.210 nan 0.000 0.432 49 L N 0.017 121.234 121.223 -0.010 0.000 2.056 49 L HA -0.176 4.165 4.340 0.001 0.000 0.207 49 L C 2.094 178.973 176.870 0.015 0.000 1.078 49 L CA 1.229 56.075 54.840 0.010 0.000 0.749 49 L CB -0.800 41.272 42.059 0.021 0.000 0.901 49 L HN 0.193 nan 8.230 nan 0.000 0.433 50 D N 0.243 120.646 120.400 0.006 0.000 2.219 50 D HA -0.151 4.489 4.640 0.001 0.000 0.205 50 D C 2.063 178.371 176.300 0.013 0.000 0.970 50 D CA 1.054 55.059 54.000 0.009 0.000 0.851 50 D CB 0.082 40.882 40.800 0.001 0.000 0.943 50 D HN 0.494 nan 8.370 nan 0.000 0.488 51 E N 0.408 120.617 120.200 0.014 0.000 2.076 51 E HA -0.020 4.331 4.350 0.001 0.000 0.190 51 E C 2.275 178.891 176.600 0.027 0.000 0.979 51 E CA 0.220 56.632 56.400 0.020 0.000 0.807 51 E CB 0.009 29.723 29.700 0.023 0.000 0.761 51 E HN 0.259 nan 8.360 nan 0.000 0.454 52 L N 0.687 121.928 121.223 0.030 0.000 2.549 52 L HA -0.106 4.235 4.340 0.001 0.000 0.230 52 L C 2.094 178.982 176.870 0.030 0.000 1.162 52 L CA 0.742 55.603 54.840 0.036 0.000 0.834 52 L CB -0.215 41.868 42.059 0.039 0.000 0.947 52 L HN 0.024 nan 8.230 nan 0.000 0.452 53 R N -1.007 119.508 120.500 0.024 0.000 2.312 53 R HA 0.211 4.552 4.340 0.001 0.000 0.205 53 R C 1.578 177.889 176.300 0.019 0.000 0.904 53 R CA 0.545 56.657 56.100 0.021 0.000 1.052 53 R CB 0.353 30.664 30.300 0.018 0.000 1.014 53 R HN 0.282 nan 8.270 nan 0.000 0.503 54 A N 1.700 124.532 122.820 0.021 0.000 2.283 54 A HA -0.000 4.320 4.320 0.001 0.000 0.225 54 A C 0.911 178.508 177.584 0.022 0.000 2.109 54 A CA 0.578 52.626 52.037 0.019 0.000 0.889 54 A CB 0.063 19.073 19.000 0.016 0.000 1.437 54 A HN 0.239 nan 8.150 nan 0.000 0.595 55 D N -1.489 118.925 120.400 0.024 0.000 2.498 55 D HA 0.203 4.844 4.640 0.001 0.000 0.223 55 D C 0.263 176.583 176.300 0.034 0.000 1.125 55 D CA -0.244 53.772 54.000 0.027 0.000 0.835 55 D CB -0.368 40.445 40.800 0.022 0.000 1.086 55 D HN 0.237 nan 8.370 nan 0.000 0.510 56 L N 1.242 122.487 121.223 0.037 0.000 2.397 56 L HA 0.386 4.727 4.340 0.001 0.000 0.271 56 L C -0.544 176.360 176.870 0.058 0.000 1.148 56 L CA 0.267 55.135 54.840 0.047 0.000 0.825 56 L CB 0.584 42.671 42.059 0.047 0.000 1.117 56 L HN -0.200 nan 8.230 nan 0.000 0.456 57 K N 6.248 126.692 120.400 0.073 0.000 2.482 57 K HA 0.417 4.738 4.320 0.001 0.000 0.251 57 K C -1.365 175.307 176.600 0.121 0.000 0.936 57 K CA -0.379 55.965 56.287 0.094 0.000 0.791 57 K CB 1.911 34.477 32.500 0.110 0.000 1.213 57 K HN 0.582 nan 8.250 nan 0.000 0.428 58 L N 3.689 124.983 121.223 0.117 0.000 2.287 58 L HA 0.361 4.702 4.340 0.001 0.000 0.280 58 L C -0.293 176.664 176.870 0.145 0.000 1.055 58 L CA -0.829 54.090 54.840 0.131 0.000 0.863 58 L CB 0.014 42.137 42.059 0.107 0.000 1.245 58 L HN 0.454 nan 8.230 nan 0.000 0.432 59 F N 2.715 122.691 119.950 0.043 0.000 2.444 59 F HA 0.203 4.730 4.527 -0.000 0.000 0.360 59 F C 0.760 176.585 175.800 0.041 0.000 1.106 59 F CA -0.165 57.857 58.000 0.037 0.000 1.170 59 F CB 0.932 39.950 39.000 0.030 0.000 1.113 59 F HN 0.259 nan 8.300 nan 0.000 0.521 60 T N 8.298 122.653 114.554 -0.331 0.000 2.737 60 T HA 0.193 4.544 4.350 0.001 0.000 0.296 60 T C 1.531 176.141 174.700 -0.150 0.000 0.922 60 T CA -0.203 61.802 62.100 -0.160 0.000 1.079 60 T CB 0.563 69.338 68.868 -0.155 0.000 0.892 60 T HN 0.620 nan 8.240 nan 0.000 0.514 61 L N 2.455 123.751 121.223 0.121 0.000 2.270 61 L HA 0.293 4.634 4.340 0.001 0.000 0.210 61 L C 1.138 178.068 176.870 0.101 0.000 1.104 61 L CA 0.800 55.764 54.840 0.207 0.000 0.804 61 L CB 0.067 42.249 42.059 0.205 0.000 0.937 61 L HN 0.474 nan 8.230 nan 0.000 0.450 62 K N -0.383 120.053 120.400 0.061 0.000 2.572 62 K HA 0.634 4.955 4.320 0.001 0.000 0.263 62 K C -1.997 174.630 176.600 0.045 0.000 0.932 62 K CA -0.459 55.856 56.287 0.047 0.000 0.838 62 K CB 2.159 34.691 32.500 0.054 0.000 1.366 62 K HN -0.129 nan 8.250 nan 0.000 0.425 63 A N 3.111 125.952 122.820 0.035 0.000 2.427 63 A HA 0.642 4.963 4.320 0.001 0.000 0.298 63 A C -1.567 176.037 177.584 0.034 0.000 1.036 63 A CA -0.610 51.452 52.037 0.041 0.000 0.701 63 A CB 1.246 20.254 19.000 0.013 0.000 1.250 63 A HN 0.805 nan 8.150 nan 0.000 0.412 64 E N -0.041 120.183 120.200 0.040 0.000 2.413 64 E HA 0.695 5.046 4.350 0.001 0.000 0.277 64 E C -1.475 175.100 176.600 -0.042 0.000 0.958 64 E CA -0.844 55.558 56.400 0.003 0.000 0.779 64 E CB 1.907 31.609 29.700 0.003 0.000 1.278 64 E HN 0.901 nan 8.360 nan 0.000 0.456 65 C N 1.112 120.309 119.300 -0.172 0.000 2.985 65 C HA 0.437 4.898 4.460 0.001 0.000 0.332 65 C C -1.518 173.003 174.990 -0.781 0.000 1.164 65 C CA -0.185 58.555 59.018 -0.463 0.000 1.347 65 C CB 1.395 28.775 27.740 -0.600 0.000 1.764 65 C HN 0.864 nan 8.230 nan 0.000 0.489 66 E N 2.846 122.512 120.200 -0.891 0.000 2.183 66 E HA 0.578 4.929 4.350 0.001 0.000 0.271 66 E C -1.550 174.174 176.600 -1.460 0.000 0.919 66 E CA -0.289 55.592 56.400 -0.866 0.000 0.781 66 E CB 1.706 31.114 29.700 -0.486 0.000 1.140 66 E HN 0.507 nan 8.360 nan 0.000 0.402 67 F N 1.714 121.216 119.950 -0.746 0.000 2.458 67 F HA 0.364 4.893 4.527 0.002 0.000 0.336 67 F C 0.419 175.885 175.800 -0.556 0.000 1.114 67 F CA -0.661 56.877 58.000 -0.770 0.000 0.987 67 F CB 0.707 39.373 39.000 -0.556 0.000 1.130 67 F HN 0.519 nan 8.300 nan 0.000 0.458 68 F N 0.799 120.764 119.950 0.025 0.000 2.680 68 F HA 0.575 5.101 4.527 -0.001 0.000 0.290 68 F C 1.071 176.899 175.800 0.046 0.000 1.114 68 F CA 0.028 58.045 58.000 0.028 0.000 1.333 68 F CB 0.361 39.371 39.000 0.017 0.000 1.091 68 F HN 0.537 nan 8.300 nan 0.000 0.606 69 A N 0.124 123.067 122.820 0.204 0.000 2.535 69 A HA 0.677 4.998 4.320 0.001 0.000 0.296 69 A C -1.213 176.459 177.584 0.147 0.000 1.248 69 A CA -0.736 51.399 52.037 0.163 0.000 0.686 69 A CB 0.947 20.053 19.000 0.177 0.000 1.315 69 A HN 0.085 nan 8.150 nan 0.000 0.460 70 E N -0.564 119.728 120.200 0.154 0.000 2.249 70 E HA 0.709 5.060 4.350 0.001 0.000 0.263 70 E C -1.452 175.284 176.600 0.226 0.000 0.950 70 E CA -0.583 55.925 56.400 0.181 0.000 0.827 70 E CB 2.101 31.875 29.700 0.123 0.000 1.220 70 E HN 0.435 nan 8.360 nan 0.000 0.411 71 L N 1.124 122.510 121.223 0.272 0.000 2.386 71 L HA 0.723 5.064 4.340 0.001 0.000 0.271 71 L C -0.686 176.297 176.870 0.188 0.000 0.993 71 L CA -0.742 54.244 54.840 0.245 0.000 0.819 71 L CB 1.878 44.124 42.059 0.312 0.000 1.294 71 L HN 0.638 nan 8.230 nan 0.000 0.414 72 A N 3.829 126.735 122.820 0.143 0.000 2.346 72 A HA 0.923 5.244 4.320 0.001 0.000 0.313 72 A C -2.713 174.935 177.584 0.107 0.000 1.140 72 A CA -1.870 50.228 52.037 0.101 0.000 0.826 72 A CB 1.181 20.219 19.000 0.064 0.000 1.332 72 A HN 0.405 nan 8.150 nan 0.000 0.457 73 P HA 0.258 nan 4.420 nan 0.000 0.266 73 P C -0.299 177.070 177.300 0.114 0.000 1.195 73 P CA 0.720 63.846 63.100 0.043 0.000 0.768 73 P CB -0.086 31.531 31.700 -0.139 0.000 0.838 74 F N -1.115 118.905 119.950 0.116 0.000 2.656 74 F HA -0.200 4.328 4.527 0.001 0.000 0.381 74 F C 0.590 176.390 175.800 -0.000 0.000 0.603 74 F CA 0.484 58.507 58.000 0.039 0.000 1.335 74 F CB -2.454 36.587 39.000 0.067 0.000 1.836 74 F HN 0.314 nan 8.300 nan 0.000 0.290 75 D N 1.440 121.954 120.400 0.189 0.000 2.399 75 D HA 0.285 4.926 4.640 0.001 0.000 0.241 75 D C 0.784 177.089 176.300 0.009 0.000 1.133 75 D CA 0.120 54.177 54.000 0.095 0.000 0.890 75 D CB 0.518 41.374 40.800 0.094 0.000 1.201 75 D HN 0.169 nan 8.370 nan 0.000 0.432 76 R N 1.337 121.823 120.500 -0.024 0.000 2.229 76 R HA 0.411 4.752 4.340 0.001 0.000 0.328 76 R C -0.432 175.807 176.300 -0.101 0.000 1.009 76 R CA -0.822 55.222 56.100 -0.093 0.000 0.864 76 R CB 1.016 31.267 30.300 -0.081 0.000 1.085 76 R HN 0.234 nan 8.270 nan 0.000 0.453 77 L N 2.048 123.161 121.223 -0.183 0.000 2.331 77 L HA 0.711 5.052 4.340 0.001 0.000 0.275 77 L C -0.999 175.735 176.870 -0.227 0.000 1.022 77 L CA -0.295 54.430 54.840 -0.192 0.000 0.812 77 L CB 1.907 43.762 42.059 -0.340 0.000 1.257 77 L HN 0.731 nan 8.230 nan 0.000 0.435 78 A N 4.579 127.314 122.820 -0.142 0.000 2.332 78 A HA 0.706 5.027 4.320 0.001 0.000 0.300 78 A C -1.438 176.084 177.584 -0.103 0.000 1.153 78 A CA -0.516 51.436 52.037 -0.143 0.000 0.764 78 A CB 1.229 20.176 19.000 -0.088 0.000 1.174 78 A HN 0.469 nan 8.150 nan 0.000 0.467 79 V N 3.857 123.715 119.914 -0.093 0.000 2.328 79 V HA 0.385 4.506 4.120 0.001 0.000 0.278 79 V C 0.165 176.262 176.094 0.005 0.000 1.021 79 V CA -0.365 61.894 62.300 -0.069 0.000 0.838 79 V CB 1.018 32.878 31.823 0.062 0.000 0.999 79 V HN 0.878 nan 8.190 nan 0.000 0.447 80 R N 5.032 125.489 120.500 -0.072 0.000 2.229 80 R HA 0.609 4.950 4.340 0.001 0.000 0.332 80 R C -0.460 175.826 176.300 -0.024 0.000 0.989 80 R CA -0.369 55.683 56.100 -0.080 0.000 0.842 80 R CB 1.755 31.785 30.300 -0.451 0.000 1.119 80 R HN 0.672 nan 8.270 nan 0.000 0.456 81 M N 3.353 122.979 119.600 0.042 0.000 2.364 81 M HA 0.451 4.932 4.480 0.001 0.000 0.334 81 M C -0.996 175.225 176.300 -0.131 0.000 1.107 81 M CA -0.447 54.760 55.300 -0.154 0.000 0.988 81 M CB 1.326 33.857 32.600 -0.115 0.000 1.673 81 M HN 0.512 nan 8.290 nan 0.000 0.441 82 R N 2.820 123.185 120.500 -0.225 0.000 2.795 82 R HA 0.553 4.894 4.340 0.001 0.000 0.275 82 R C -1.544 174.602 176.300 -0.257 0.000 0.981 82 R CA -1.015 55.021 56.100 -0.107 0.000 0.917 82 R CB 2.098 32.382 30.300 -0.026 0.000 1.202 82 R HN 0.655 nan 8.270 nan 0.000 0.469 83 L N 3.287 124.366 121.223 -0.240 0.000 2.278 83 L HA 0.156 4.496 4.340 0.001 0.000 0.287 83 L C 0.601 177.323 176.870 -0.247 0.000 1.072 83 L CA 0.178 54.758 54.840 -0.433 0.000 0.819 83 L CB 1.445 43.156 42.059 -0.581 0.000 1.176 83 L HN 0.703 nan 8.230 nan 0.000 0.435 84 V N 1.359 121.133 119.914 -0.233 0.000 3.644 84 V HA 0.428 4.548 4.120 0.001 0.000 0.267 84 V C 0.401 176.425 176.094 -0.117 0.000 1.277 84 V CA 0.381 62.596 62.300 -0.142 0.000 1.096 84 V CB -0.549 31.203 31.823 -0.118 0.000 0.828 84 V HN 0.863 nan 8.190 nan 0.000 0.446 85 E N -0.266 119.846 120.200 -0.147 0.000 2.400 85 E HA 0.575 4.926 4.350 0.001 0.000 0.285 85 E C -2.302 174.224 176.600 -0.124 0.000 1.005 85 E CA -0.713 55.623 56.400 -0.106 0.000 0.816 85 E CB 2.386 32.043 29.700 -0.071 0.000 1.220 85 E HN 0.214 nan 8.360 nan 0.000 0.426 86 L N 3.232 124.404 121.223 -0.085 0.000 2.505 86 L HA 0.625 4.966 4.340 0.001 0.000 0.266 86 L C -0.810 176.042 176.870 -0.030 0.000 0.954 86 L CA 0.031 54.830 54.840 -0.068 0.000 0.852 86 L CB 1.850 43.866 42.059 -0.072 0.000 1.282 86 L HN 0.765 nan 8.230 nan 0.000 0.403 87 T N -0.012 114.533 114.554 -0.015 0.000 2.768 87 T HA 0.302 4.653 4.350 0.001 0.000 0.268 87 T C 0.645 175.350 174.700 0.009 0.000 0.969 87 T CA 0.164 62.263 62.100 -0.002 0.000 1.008 87 T CB 0.874 69.742 68.868 -0.000 0.000 1.371 87 T HN 0.693 nan 8.240 nan 0.000 0.587 88 Q N 0.015 119.822 119.800 0.011 0.000 2.167 88 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 88 Q C 1.612 177.626 176.000 0.024 0.000 0.970 88 Q CA 2.030 57.844 55.803 0.017 0.000 0.855 88 Q CB -0.276 28.470 28.738 0.013 0.000 0.911 88 Q HN 0.935 nan 8.270 nan 0.000 0.438 89 T N -4.116 110.451 114.554 0.023 0.000 3.016 89 T HA 0.275 4.626 4.350 0.001 0.000 0.271 89 T C 0.310 175.034 174.700 0.039 0.000 0.968 89 T CA -0.465 61.654 62.100 0.031 0.000 0.891 89 T CB 0.547 69.427 68.868 0.021 0.000 1.149 89 T HN 0.091 nan 8.240 nan 0.000 0.524 90 Q N 1.137 120.955 119.800 0.030 0.000 2.416 90 Q HA 0.787 5.128 4.340 0.001 0.000 0.279 90 Q C -0.907 175.099 176.000 0.010 0.000 1.101 90 Q CA -1.044 54.779 55.803 0.033 0.000 0.830 90 Q CB 2.715 31.471 28.738 0.029 0.000 1.402 90 Q HN 0.542 nan 8.270 nan 0.000 0.445 91 M N -1.033 118.568 119.600 0.001 0.000 2.531 91 M HA 0.654 5.135 4.480 0.001 0.000 0.286 91 M C -1.565 174.691 176.300 -0.073 0.000 1.232 91 M CA -0.841 54.419 55.300 -0.067 0.000 0.877 91 M CB 2.727 35.270 32.600 -0.096 0.000 1.726 91 M HN 0.545 nan 8.290 nan 0.000 0.463 92 E N 2.308 122.428 120.200 -0.134 0.000 2.224 92 E HA 0.696 5.047 4.350 0.001 0.000 0.265 92 E C -2.038 174.438 176.600 -0.207 0.000 0.878 92 E CA -0.675 55.658 56.400 -0.111 0.000 0.759 92 E CB 2.161 31.814 29.700 -0.078 0.000 1.164 92 E HN 0.791 nan 8.360 nan 0.000 0.414 93 L N 3.019 124.122 121.223 -0.200 0.000 2.329 93 L HA 0.685 5.026 4.340 0.001 0.000 0.279 93 L C 0.449 177.034 176.870 -0.475 0.000 1.014 93 L CA -1.017 53.578 54.840 -0.409 0.000 0.814 93 L CB 1.930 43.716 42.059 -0.456 0.000 1.257 93 L HN 0.590 nan 8.230 nan 0.000 0.424 94 G N 1.602 110.069 108.800 -0.554 0.000 2.388 94 G HA2 0.727 4.688 3.960 0.001 0.000 0.330 94 G HA3 0.727 4.688 3.960 0.001 0.000 0.330 94 G C -1.364 173.174 174.900 -0.604 0.000 1.142 94 G CA -0.256 44.620 45.100 -0.373 0.000 0.908 94 G HN 0.301 nan 8.290 nan 0.000 0.473 95 F N 0.470 120.410 119.950 -0.016 0.000 2.547 95 F HA 0.382 4.909 4.527 0.000 0.000 0.316 95 F C -0.619 175.142 175.800 -0.065 0.000 1.121 95 F CA -0.935 57.007 58.000 -0.095 0.000 0.911 95 F CB 2.800 41.703 39.000 -0.162 0.000 1.179 95 F HN 0.185 nan 8.300 nan 0.000 0.443 96 D N 2.150 122.571 120.400 0.034 0.000 2.278 96 D HA 0.293 4.933 4.640 0.001 0.000 0.245 96 D C -1.196 175.120 176.300 0.027 0.000 1.052 96 D CA -0.288 53.766 54.000 0.090 0.000 0.834 96 D CB 1.378 42.180 40.800 0.003 0.000 1.194 96 D HN 0.351 nan 8.370 nan 0.000 0.481 97 Y N 1.885 122.273 120.300 0.147 0.000 2.331 97 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 97 Y C -0.294 175.683 175.900 0.130 0.000 0.976 97 Y CA -1.007 57.191 58.100 0.163 0.000 1.137 97 Y CB 1.004 39.629 38.460 0.275 0.000 1.172 97 Y HN 0.079 nan 8.280 nan 0.000 0.478 98 L N 3.522 124.858 121.223 0.189 0.000 2.381 98 L HA 0.526 4.867 4.340 0.001 0.000 0.268 98 L C -0.258 176.668 176.870 0.093 0.000 0.997 98 L CA -1.009 53.907 54.840 0.126 0.000 0.818 98 L CB 1.994 44.081 42.059 0.047 0.000 1.310 98 L HN 0.516 nan 8.230 nan 0.000 0.416 99 R N 2.678 123.237 120.500 0.099 0.000 2.205 99 R HA 0.495 4.836 4.340 0.001 0.000 0.342 99 R C -0.765 175.558 176.300 0.038 0.000 1.058 99 R CA -0.464 55.678 56.100 0.070 0.000 0.904 99 R CB 0.244 30.601 30.300 0.096 0.000 1.089 99 R HN 0.626 nan 8.270 nan 0.000 0.471 100 L N 3.481 124.708 121.223 0.007 0.000 2.467 100 L HA 0.306 4.646 4.340 0.001 0.000 0.270 100 L C 0.726 177.601 176.870 0.007 0.000 1.205 100 L CA 0.724 55.563 54.840 -0.002 0.000 0.828 100 L CB 0.745 42.788 42.059 -0.028 0.000 1.101 100 L HN 0.956 nan 8.230 nan 0.000 0.479 101 G N 1.089 109.895 108.800 0.009 0.000 3.233 101 G HA2 0.379 4.340 3.960 0.001 0.000 0.686 101 G HA3 0.379 4.340 3.960 0.001 0.000 0.686 101 G C -0.006 174.906 174.900 0.020 0.000 1.153 101 G CA -0.391 44.716 45.100 0.012 0.000 0.853 101 G HN 1.223 nan 8.290 nan 0.000 0.582 102 G N 1.539 110.349 108.800 0.017 0.000 2.574 102 G HA2 -0.120 3.841 3.960 0.001 0.000 0.282 102 G HA3 -0.120 3.841 3.960 0.001 0.000 0.282 102 G C 0.210 175.123 174.900 0.022 0.000 1.257 102 G CA 0.626 45.738 45.100 0.020 0.000 0.956 102 G HN 1.486 nan 8.290 nan 0.000 0.560 103 D N 1.919 122.334 120.400 0.024 0.000 2.417 103 D HA 0.205 4.846 4.640 0.001 0.000 0.250 103 D C -0.044 176.274 176.300 0.031 0.000 1.166 103 D CA 0.157 54.172 54.000 0.025 0.000 0.881 103 D CB 0.175 40.990 40.800 0.024 0.000 1.164 103 D HN 0.264 nan 8.370 nan 0.000 0.467 104 D N 3.709 124.127 120.400 0.029 0.000 2.348 104 D HA 0.050 4.691 4.640 0.001 0.000 0.259 104 D C 0.331 176.659 176.300 0.047 0.000 1.296 104 D CA -0.269 53.752 54.000 0.034 0.000 0.931 104 D CB 0.840 41.655 40.800 0.025 0.000 1.067 104 D HN 0.235 nan 8.370 nan 0.000 0.503 105 L N 3.345 124.606 121.223 0.064 0.000 2.367 105 L HA 0.156 4.497 4.340 0.001 0.000 0.275 105 L C -0.602 176.342 176.870 0.123 0.000 1.129 105 L CA -0.531 54.359 54.840 0.084 0.000 0.839 105 L CB 0.913 43.027 42.059 0.092 0.000 1.133 105 L HN 0.236 nan 8.230 nan 0.000 0.453 106 L N 6.361 127.666 121.223 0.136 0.000 2.342 106 L HA 0.206 4.547 4.340 0.001 0.000 0.285 106 L C 0.827 177.891 176.870 0.324 0.000 1.095 106 L CA 0.325 55.295 54.840 0.216 0.000 0.843 106 L CB 0.878 43.048 42.059 0.185 0.000 1.201 106 L HN 0.675 nan 8.230 nan 0.000 0.445 107 V N 2.470 122.573 119.914 0.315 0.000 3.174 107 V HA 0.672 4.793 4.120 0.001 0.000 0.254 107 V C 0.745 176.907 176.094 0.114 0.000 1.120 107 V CA 0.740 63.210 62.300 0.283 0.000 1.114 107 V CB -0.739 31.259 31.823 0.293 0.000 0.756 107 V HN 0.845 nan 8.190 nan 0.000 0.467 108 A N 0.008 122.879 122.820 0.085 0.000 2.586 108 A HA 0.870 5.191 4.320 0.001 0.000 0.290 108 A C -0.748 176.844 177.584 0.012 0.000 1.086 108 A CA -0.758 51.014 52.037 -0.442 0.000 0.665 108 A CB 1.629 20.100 19.000 -0.882 0.000 1.279 108 A HN 0.436 nan 8.150 nan 0.000 0.423 109 R N -0.195 120.186 120.500 -0.198 0.000 2.566 109 R HA 0.596 4.937 4.340 0.001 0.000 0.271 109 R C -0.418 175.928 176.300 0.077 0.000 1.071 109 R CA 0.285 56.500 56.100 0.191 0.000 0.915 109 R CB 1.859 32.316 30.300 0.262 0.000 1.228 109 R HN 1.810 nan 8.270 nan 0.000 0.449 110 G N 2.173 111.160 108.800 0.313 0.000 2.721 110 G HA2 0.711 4.672 3.960 0.001 0.000 0.296 110 G HA3 0.711 4.672 3.960 0.001 0.000 0.296 110 G C -1.693 173.423 174.900 0.361 0.000 1.383 110 G CA -1.029 44.212 45.100 0.235 0.000 0.788 110 G HN 0.693 nan 8.290 nan 0.000 0.500 111 R N -1.179 119.514 120.500 0.321 0.000 2.712 111 R HA 0.678 5.019 4.340 0.001 0.000 0.272 111 R C -1.525 174.945 176.300 0.283 0.000 1.032 111 R CA -1.034 55.260 56.100 0.322 0.000 0.874 111 R CB 1.321 31.690 30.300 0.116 0.000 1.256 111 R HN 0.511 nan 8.270 nan 0.000 0.468 112 Q N 0.507 120.469 119.800 0.270 0.000 2.421 112 Q HA 0.488 4.829 4.340 0.001 0.000 0.280 112 Q C -1.430 174.631 176.000 0.102 0.000 1.085 112 Q CA -1.281 54.639 55.803 0.196 0.000 0.807 112 Q CB 3.270 32.172 28.738 0.273 0.000 1.405 112 Q HN 0.463 nan 8.270 nan 0.000 0.419 113 R N 1.674 122.223 120.500 0.081 0.000 2.437 113 R HA 0.608 4.949 4.340 0.001 0.000 0.310 113 R C -1.645 174.705 176.300 0.084 0.000 0.955 113 R CA -0.089 56.048 56.100 0.062 0.000 0.851 113 R CB 0.771 31.107 30.300 0.059 0.000 1.161 113 R HN 0.589 nan 8.270 nan 0.000 0.446 114 I N 2.834 123.454 120.570 0.083 0.000 2.608 114 I HA 0.638 4.809 4.170 0.001 0.000 0.295 114 I C -0.533 175.660 176.117 0.126 0.000 1.049 114 I CA -1.175 60.195 61.300 0.116 0.000 1.063 114 I CB 2.372 40.440 38.000 0.113 0.000 1.248 114 I HN 0.726 nan 8.210 nan 0.000 0.424 115 A N 4.386 127.314 122.820 0.181 0.000 2.342 115 A HA 0.625 4.945 4.320 0.001 0.000 0.323 115 A C -0.862 176.808 177.584 0.143 0.000 1.125 115 A CA -0.393 51.730 52.037 0.143 0.000 0.785 115 A CB 1.035 20.112 19.000 0.129 0.000 1.221 115 A HN 0.792 nan 8.150 nan 0.000 0.463 116 C N 3.507 122.866 119.300 0.099 0.000 2.415 116 C HA 0.664 5.125 4.460 0.001 0.000 0.369 116 C C 0.277 175.307 174.990 0.067 0.000 1.279 116 C CA -0.200 58.874 59.018 0.092 0.000 1.886 116 C CB -1.117 26.672 27.740 0.081 0.000 2.468 116 C HN 0.771 nan 8.230 nan 0.000 0.553 117 M N 3.566 123.209 119.600 0.073 0.000 2.501 117 M HA 0.555 5.035 4.480 0.001 0.000 0.293 117 M C -0.547 175.781 176.300 0.046 0.000 1.192 117 M CA -0.536 54.791 55.300 0.045 0.000 0.886 117 M CB 2.364 34.986 32.600 0.038 0.000 1.710 117 M HN 0.645 nan 8.290 nan 0.000 0.457 118 R N 0.543 121.061 120.500 0.030 0.000 2.686 118 R HA 0.854 5.195 4.340 0.001 0.000 0.286 118 R C -0.799 175.514 176.300 0.022 0.000 0.969 118 R CA -0.105 56.012 56.100 0.029 0.000 0.898 118 R CB 2.292 32.607 30.300 0.025 0.000 1.183 118 R HN 1.003 nan 8.270 nan 0.000 0.456 119 G N 3.050 111.864 108.800 0.024 0.000 2.347 119 G HA2 0.032 3.992 3.960 0.001 0.000 0.321 119 G HA3 0.032 3.992 3.960 0.001 0.000 0.321 119 G C -3.169 171.745 174.900 0.023 0.000 1.412 119 G CA -1.161 43.951 45.100 0.020 0.000 0.990 119 G HN 0.410 nan 8.290 nan 0.000 0.637 120 P HA 0.163 nan 4.420 nan 0.000 0.271 120 P C 0.098 177.412 177.300 0.024 0.000 1.233 120 P CA -0.236 62.876 63.100 0.020 0.000 0.789 120 P CB 0.265 31.975 31.700 0.016 0.000 0.951 121 N N 0.804 119.518 118.700 0.025 0.000 2.411 121 N HA 0.243 4.984 4.740 0.001 0.000 0.282 121 N C 1.008 176.534 175.510 0.027 0.000 1.322 121 N CA 0.737 53.805 53.050 0.029 0.000 0.943 121 N CB -0.253 38.249 38.487 0.025 0.000 1.266 121 N HN 0.663 nan 8.380 nan 0.000 0.486 122 G N 1.740 110.559 108.800 0.032 0.000 3.432 122 G HA2 -0.177 3.783 3.960 0.001 0.000 0.188 122 G HA3 -0.177 3.783 3.960 0.001 0.000 0.188 122 G C -0.388 174.526 174.900 0.024 0.000 2.301 122 G CA -0.683 44.434 45.100 0.028 0.000 1.337 122 G HN 0.506 nan 8.290 nan 0.000 0.406 123 R N 1.935 122.445 120.500 0.017 0.000 2.387 123 R HA 0.717 5.057 4.340 0.001 0.000 0.314 123 R C -0.167 176.137 176.300 0.006 0.000 0.958 123 R CA 0.557 56.662 56.100 0.008 0.000 0.846 123 R CB 1.236 31.538 30.300 0.004 0.000 1.147 123 R HN 0.845 nan 8.270 nan 0.000 0.447 124 T N 0.370 114.923 114.554 -0.003 0.000 2.841 124 T HA 0.652 5.003 4.350 0.001 0.000 0.296 124 T C -0.959 173.727 174.700 -0.022 0.000 1.166 124 T CA -1.022 61.076 62.100 -0.004 0.000 1.007 124 T CB 1.680 70.554 68.868 0.010 0.000 1.253 124 T HN 0.624 nan 8.240 nan 0.000 0.511 125 E N 0.135 120.324 120.200 -0.018 0.000 2.369 125 E HA 0.645 4.996 4.350 0.001 0.000 0.270 125 E C -2.969 173.618 176.600 -0.022 0.000 0.909 125 E CA -2.649 53.735 56.400 -0.027 0.000 0.775 125 E CB 1.992 31.682 29.700 -0.017 0.000 1.270 125 E HN 0.442 nan 8.360 nan 0.000 0.445 126 P HA 0.014 nan 4.420 nan 0.000 0.269 126 P C -0.268 177.032 177.300 -0.000 0.000 1.209 126 P CA -0.167 62.922 63.100 -0.018 0.000 0.776 126 P CB 1.014 32.698 31.700 -0.026 0.000 0.876 127 V N 0.230 120.152 119.914 0.013 0.000 3.078 127 V HA 0.572 4.693 4.120 0.001 0.000 0.311 127 V C 0.030 176.141 176.094 0.028 0.000 1.138 127 V CA -1.576 60.736 62.300 0.020 0.000 1.007 127 V CB 1.826 33.663 31.823 0.024 0.000 1.045 127 V HN 0.356 nan 8.190 nan 0.000 0.432 128 R N 1.012 121.528 120.500 0.027 0.000 2.623 128 R HA 0.401 4.742 4.340 0.001 0.000 0.271 128 R C -0.394 175.934 176.300 0.047 0.000 1.043 128 R CA -0.335 55.785 56.100 0.033 0.000 1.083 128 R CB 0.703 31.020 30.300 0.029 0.000 0.974 128 R HN 0.658 nan 8.270 nan 0.000 0.436 129 V N 5.516 125.464 119.914 0.056 0.000 2.540 129 V HA 0.006 4.127 4.120 0.001 0.000 0.297 129 V C -1.766 174.375 176.094 0.078 0.000 1.024 129 V CA -1.001 61.347 62.300 0.080 0.000 1.105 129 V CB 0.323 32.202 31.823 0.094 0.000 0.938 129 V HN 0.666 nan 8.190 nan 0.000 0.482 130 P HA -0.002 nan 4.420 nan 0.000 0.260 130 P C 0.710 178.052 177.300 0.071 0.000 1.172 130 P CA 0.541 63.680 63.100 0.066 0.000 0.760 130 P CB 0.603 32.340 31.700 0.062 0.000 0.773 131 A N 4.756 127.608 122.820 0.053 0.000 1.917 131 A HA -0.179 4.142 4.320 0.001 0.000 0.219 131 A C 2.368 179.984 177.584 0.054 0.000 1.182 131 A CA 2.290 54.358 52.037 0.052 0.000 0.633 131 A CB -1.725 17.296 19.000 0.035 0.000 0.819 131 A HN 0.625 nan 8.150 nan 0.000 0.448 132 G N -0.563 108.260 108.800 0.039 0.000 2.442 132 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 132 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 132 G C 1.454 176.374 174.900 0.033 0.000 1.141 132 G CA 1.241 46.355 45.100 0.025 0.000 0.763 132 G HN 0.512 nan 8.290 nan 0.000 0.554 133 L N 0.800 122.060 121.223 0.062 0.000 2.109 133 L HA 0.090 4.431 4.340 0.001 0.000 0.207 133 L C 2.876 179.869 176.870 0.204 0.000 1.086 133 L CA 1.189 56.084 54.840 0.091 0.000 0.760 133 L CB -0.463 41.684 42.059 0.146 0.000 0.910 133 L HN 0.072 nan 8.230 nan 0.000 0.437 134 V N 0.057 120.095 119.914 0.206 0.000 2.332 134 V HA -0.290 3.831 4.120 0.001 0.000 0.248 134 V C 2.726 178.946 176.094 0.209 0.000 1.055 134 V CA 2.083 64.526 62.300 0.238 0.000 1.038 134 V CB -0.711 31.196 31.823 0.140 0.000 0.651 134 V HN 0.455 nan 8.190 nan 0.000 0.450 135 R N 0.051 120.627 120.500 0.127 0.000 2.092 135 R HA -0.042 4.299 4.340 0.001 0.000 0.231 135 R C 2.431 178.790 176.300 0.098 0.000 1.119 135 R CA 1.297 57.450 56.100 0.089 0.000 0.970 135 R CB -0.568 29.760 30.300 0.046 0.000 0.864 135 R HN 0.524 nan 8.270 nan 0.000 0.440 136 A N 0.421 123.294 122.820 0.087 0.000 2.019 136 A HA -0.130 4.191 4.320 0.001 0.000 0.219 136 A C 1.788 179.543 177.584 0.285 0.000 1.164 136 A CA 1.143 53.223 52.037 0.072 0.000 0.644 136 A CB -0.539 18.391 19.000 -0.117 0.000 0.805 136 A HN 0.269 nan 8.150 nan 0.000 0.449 137 F N -0.532 119.636 119.950 0.362 0.000 2.615 137 F HA 0.105 4.635 4.527 0.004 0.000 0.297 137 F C 2.572 178.443 175.800 0.119 0.000 1.124 137 F CA 0.175 58.363 58.000 0.313 0.000 1.451 137 F CB -0.003 39.082 39.000 0.143 0.000 1.103 137 F HN 0.289 nan 8.300 nan 0.000 0.569 138 A N 1.421 124.361 122.820 0.200 0.000 1.909 138 A HA -0.260 4.061 4.320 0.001 0.000 0.221 138 A C -0.362 177.157 177.584 -0.108 0.000 1.223 138 A CA 2.183 54.242 52.037 0.038 0.000 0.658 138 A CB -2.071 16.930 19.000 0.002 0.000 0.831 138 A HN 0.230 nan 8.150 nan 0.000 0.462 139 P HA 0.010 nan 4.420 nan 0.000 0.234 139 P C 0.126 176.989 177.300 -0.729 0.000 1.167 139 P CA 0.742 63.453 63.100 -0.649 0.000 0.763 139 P CB -0.099 31.002 31.700 -0.999 0.000 0.835 140 F N -1.447 118.539 119.950 0.060 0.000 2.805 140 F HA 0.302 4.829 4.527 0.001 0.000 0.317 140 F C 0.713 176.517 175.800 0.007 0.000 1.146 140 F CA -0.738 57.291 58.000 0.048 0.000 1.265 140 F CB 0.069 39.114 39.000 0.074 0.000 0.992 140 F HN -0.417 nan 8.300 nan 0.000 0.511 141 R N 1.535 122.088 120.500 0.088 0.000 2.296 141 R HA 0.264 4.605 4.340 0.001 0.000 0.323 141 R C 0.782 177.090 176.300 0.012 0.000 1.067 141 R CA -0.205 55.909 56.100 0.022 0.000 0.946 141 R CB 0.727 31.031 30.300 0.005 0.000 0.991 141 R HN 0.302 nan 8.270 nan 0.000 0.448 142 S N 2.069 117.764 115.700 -0.009 0.000 2.634 142 S HA 0.174 4.645 4.470 0.001 0.000 0.261 142 S C 1.357 175.951 174.600 -0.011 0.000 1.271 142 S CA -0.238 57.961 58.200 -0.003 0.000 0.985 142 S CB 1.474 64.662 63.200 -0.020 0.000 0.968 142 S HN 0.655 nan 8.310 nan 0.000 0.568 143 A N 0.632 123.450 122.820 -0.004 0.000 2.121 143 A HA 0.049 4.370 4.320 0.001 0.000 0.218 143 A C 2.111 179.687 177.584 -0.013 0.000 1.154 143 A CA 1.517 53.551 52.037 -0.006 0.000 0.679 143 A CB -1.515 17.485 19.000 -0.000 0.000 0.795 143 A HN 1.135 nan 8.150 nan 0.000 0.458 144 T N -3.026 111.516 114.554 -0.020 0.000 3.129 144 T HA 0.281 4.632 4.350 0.001 0.000 0.251 144 T C 0.487 175.167 174.700 -0.032 0.000 1.117 144 T CA 0.110 62.196 62.100 -0.024 0.000 1.034 144 T CB -0.537 68.315 68.868 -0.026 0.000 0.968 144 T HN -0.025 nan 8.240 nan 0.000 0.526 145 V N 1.837 121.728 119.914 -0.038 0.000 2.843 145 V HA 0.484 4.605 4.120 0.001 0.000 0.305 145 V C 1.747 177.824 176.094 -0.029 0.000 1.065 145 V CA 0.953 63.226 62.300 -0.045 0.000 1.116 145 V CB 0.254 32.046 31.823 -0.051 0.000 0.968 145 V HN 0.777 nan 8.190 nan 0.000 0.487 146 G N 2.927 111.710 108.800 -0.028 0.000 2.179 146 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 146 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 146 G C 0.181 175.072 174.900 -0.015 0.000 0.977 146 G CA 0.416 45.505 45.100 -0.017 0.000 0.641 146 G HN 0.636 nan 8.290 nan 0.000 0.533 147 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 147 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 147 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 147 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481