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 2x9r_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.869 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 3 N N 0.520 119.186 118.700 -0.057 0.000 3.178 3 N HA 0.746 5.486 4.740 0.000 0.000 0.352 3 N C -0.353 175.106 175.510 -0.084 0.000 1.423 3 N CA -0.874 52.137 53.050 -0.064 0.000 0.698 3 N CB 0.200 38.654 38.487 -0.054 0.000 1.400 3 N HN 0.347 nan 8.380 nan 0.000 0.586 4 K N -0.703 119.638 120.400 -0.098 0.000 7.454 4 K HA -0.133 4.187 4.320 0.000 0.000 0.649 4 K C -1.105 175.407 176.600 -0.147 0.000 2.590 4 K CA 0.401 56.608 56.287 -0.133 0.000 1.946 4 K CB -0.942 31.488 32.500 -0.117 0.000 2.011 4 K HN 0.624 nan 8.250 nan 0.000 0.289 5 I N 1.163 121.624 120.570 -0.181 0.000 2.797 5 I HA 0.301 4.471 4.170 0.000 0.000 0.307 5 I C 0.310 176.353 176.117 -0.125 0.000 1.033 5 I CA -0.923 60.285 61.300 -0.153 0.000 1.071 5 I CB 1.597 39.509 38.000 -0.146 0.000 1.255 5 I HN 0.756 nan 8.210 nan 0.000 0.445 6 H N 6.228 125.181 119.070 -0.195 0.000 3.193 6 H HA 0.018 4.574 4.556 0.000 0.000 0.306 6 H C -1.533 173.708 175.328 -0.145 0.000 0.960 6 H CA -0.453 55.456 56.048 -0.232 0.000 1.375 6 H CB 0.826 30.501 29.762 -0.146 0.000 1.321 6 H HN 0.430 nan 8.280 nan 0.000 0.578 7 P HA -0.069 nan 4.420 nan 0.000 0.249 7 P C 0.729 178.043 177.300 0.024 0.000 1.229 7 P CA 0.465 63.608 63.100 0.072 0.000 0.788 7 P CB 0.513 32.221 31.700 0.013 0.000 1.072 8 I N 0.440 120.911 120.570 -0.166 0.000 2.522 8 I HA 0.073 4.243 4.170 0.000 0.000 0.240 8 I C 2.617 178.597 176.117 -0.228 0.000 1.078 8 I CA 1.418 62.566 61.300 -0.253 0.000 1.422 8 I CB -2.080 35.643 38.000 -0.463 0.000 1.188 8 I HN -0.023 nan 8.210 nan 0.000 0.442 9 G N 0.062 108.701 108.800 -0.269 0.000 2.527 9 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 9 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 9 G C 1.492 176.372 174.900 -0.034 0.000 1.117 9 G CA 0.226 45.225 45.100 -0.168 0.000 0.759 9 G HN 0.299 nan 8.290 nan 0.000 0.556 10 F N 0.541 120.402 119.950 -0.149 0.000 2.619 10 F HA 0.335 4.862 4.527 0.000 0.000 0.293 10 F C 2.178 177.923 175.800 -0.091 0.000 1.119 10 F CA 0.068 58.010 58.000 -0.098 0.000 1.445 10 F CB 0.367 39.325 39.000 -0.071 0.000 1.119 10 F HN -0.062 nan 8.300 nan 0.000 0.573 11 R N -0.019 120.348 120.500 -0.221 0.000 2.282 11 R HA 0.202 4.542 4.340 0.000 0.000 0.195 11 R C 2.221 178.381 176.300 -0.234 0.000 0.909 11 R CA 0.211 56.142 56.100 -0.283 0.000 1.039 11 R CB -0.763 29.439 30.300 -0.164 0.000 1.015 11 R HN 0.349 nan 8.270 nan 0.000 0.513 12 L N 0.281 121.345 121.223 -0.265 0.000 2.040 12 L HA -0.314 4.026 4.340 0.000 0.000 0.228 12 L C 2.377 179.074 176.870 -0.288 0.000 1.092 12 L CA 2.111 56.720 54.840 -0.386 0.000 0.805 12 L CB -1.348 40.355 42.059 -0.594 0.000 0.905 12 L HN 0.304 nan 8.230 nan 0.000 0.443 13 G N -0.501 108.170 108.800 -0.215 0.000 2.672 13 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 13 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 13 G C 1.054 175.939 174.900 -0.025 0.000 1.238 13 G CA 1.493 46.544 45.100 -0.082 0.000 0.791 13 G HN 0.386 nan 8.290 nan 0.000 0.606 14 I N -2.543 117.983 120.570 -0.073 0.000 4.787 14 I HA 0.257 4.427 4.170 0.000 0.000 0.181 14 I C 2.193 178.282 176.117 -0.047 0.000 1.094 14 I CA 0.544 61.821 61.300 -0.038 0.000 1.670 14 I CB 0.446 38.415 38.000 -0.051 0.000 1.325 14 I HN 0.375 nan 8.210 nan 0.000 0.439 15 T N 0.790 115.319 114.554 -0.042 0.000 9.723 15 T HA -0.376 3.974 4.350 0.000 0.000 0.319 15 T C 0.600 175.292 174.700 -0.013 0.000 1.568 15 T CA 2.239 64.322 62.100 -0.029 0.000 1.898 15 T CB -1.021 67.816 68.868 -0.051 0.000 2.243 15 T HN 0.618 nan 8.240 nan 0.000 0.682 16 R N 3.497 123.974 120.500 -0.038 0.000 2.441 16 R HA 0.414 4.755 4.340 0.000 0.000 0.284 16 R C -0.771 175.528 176.300 -0.002 0.000 1.070 16 R CA -0.155 55.930 56.100 -0.024 0.000 1.047 16 R CB 0.473 30.737 30.300 -0.059 0.000 1.016 16 R HN 0.443 nan 8.270 nan 0.000 0.477 17 D N 1.817 122.255 120.400 0.063 0.000 2.423 17 D HA 0.171 4.811 4.640 0.000 0.000 0.255 17 D C 0.260 176.674 176.300 0.191 0.000 1.174 17 D CA -0.233 53.876 54.000 0.182 0.000 1.008 17 D CB 0.314 41.223 40.800 0.182 0.000 1.101 17 D HN 0.359 nan 8.370 nan 0.000 0.516 18 W N -0.004 121.297 121.300 0.002 0.000 1.545 18 W HA 0.019 4.679 4.660 0.000 0.000 0.381 18 W C 1.277 177.805 176.519 0.015 0.000 1.838 18 W CA 0.353 57.700 57.345 0.003 0.000 2.048 18 W CB 0.272 29.732 29.460 0.001 0.000 1.545 18 W HN 0.442 nan 8.180 nan 0.000 0.839 19 E N -0.667 119.726 120.200 0.321 0.000 2.744 19 E HA 0.045 4.395 4.350 0.000 0.000 0.210 19 E C -0.784 175.945 176.600 0.215 0.000 0.950 19 E CA 0.162 56.670 56.400 0.181 0.000 1.282 19 E CB 0.409 30.170 29.700 0.102 0.000 1.123 19 E HN 0.165 nan 8.360 nan 0.000 0.544 20 S N 0.870 116.754 115.700 0.306 0.000 2.666 20 S HA 0.163 4.633 4.470 0.000 0.000 0.165 20 S C -1.380 173.391 174.600 0.284 0.000 0.865 20 S CA -0.758 57.654 58.200 0.353 0.000 1.038 20 S CB -0.037 63.414 63.200 0.418 0.000 1.507 20 S HN 0.300 nan 8.310 nan 0.000 0.422 21 R N 3.121 123.732 120.500 0.184 0.000 2.294 21 R HA 0.784 5.124 4.340 0.000 0.000 0.319 21 R C -0.756 175.604 176.300 0.099 0.000 0.984 21 R CA -0.736 55.294 56.100 -0.117 0.000 0.861 21 R CB 0.684 30.872 30.300 -0.186 0.000 1.104 21 R HN 0.547 nan 8.270 nan 0.000 0.451 22 W N 2.950 124.128 121.300 -0.203 0.000 3.890 22 W HA 0.096 4.756 4.660 0.000 0.000 0.298 22 W C -1.861 174.539 176.519 -0.198 0.000 1.165 22 W CA -1.714 55.539 57.345 -0.153 0.000 1.343 22 W CB -1.211 28.171 29.460 -0.131 0.000 1.067 22 W HN 0.631 nan 8.180 nan 0.000 0.398 23 Y N 3.651 123.845 120.300 -0.177 0.000 2.709 23 Y HA 0.358 4.909 4.550 0.000 0.000 0.348 23 Y C -0.072 175.751 175.900 -0.128 0.000 1.267 23 Y CA 1.755 59.715 58.100 -0.232 0.000 1.486 23 Y CB 0.696 39.082 38.460 -0.123 0.000 1.356 23 Y HN 0.720 nan 8.280 nan 0.000 0.639 24 A N 2.693 124.634 122.820 -1.465 0.000 2.599 24 A HA 0.595 4.915 4.320 0.000 0.000 0.294 24 A C -0.652 176.428 177.584 -0.840 0.000 1.055 24 A CA -0.423 51.104 52.037 -0.849 0.000 0.683 24 A CB 0.322 19.100 19.000 -0.371 0.000 1.278 24 A HN 1.293 nan 8.150 nan 0.000 0.412 25 G N 0.052 108.663 108.800 -0.314 0.000 2.420 25 G HA2 0.465 4.425 3.960 0.000 0.000 0.284 25 G HA3 0.465 4.425 3.960 0.000 0.000 0.284 25 G C 0.613 175.532 174.900 0.032 0.000 1.177 25 G CA -0.161 44.884 45.100 -0.092 0.000 0.841 25 G HN 1.040 nan 8.290 nan 0.000 0.527 26 K N 0.466 120.902 120.400 0.060 0.000 2.589 26 K HA -0.068 4.252 4.320 0.000 0.000 0.195 26 K C 1.163 177.813 176.600 0.083 0.000 1.040 26 K CA 0.986 57.319 56.287 0.077 0.000 0.950 26 K CB 0.108 32.638 32.500 0.051 0.000 0.781 26 K HN 0.405 nan 8.250 nan 0.000 0.486 27 K N -0.310 120.148 120.400 0.096 0.000 2.367 27 K HA 0.110 4.430 4.320 0.000 0.000 0.195 27 K C 1.702 178.406 176.600 0.173 0.000 1.060 27 K CA 0.057 56.411 56.287 0.112 0.000 1.022 27 K CB 0.520 33.071 32.500 0.085 0.000 0.894 27 K HN 0.045 nan 8.250 nan 0.000 0.540 28 Q N -0.866 119.043 119.800 0.181 0.000 2.580 28 Q HA 0.112 4.452 4.340 0.000 0.000 0.239 28 Q C 1.457 177.651 176.000 0.322 0.000 0.873 28 Q CA 0.371 56.317 55.803 0.239 0.000 0.951 28 Q CB -0.199 28.634 28.738 0.158 0.000 1.172 28 Q HN 0.283 nan 8.270 nan 0.000 0.616 29 Y N 2.277 122.662 120.300 0.143 0.000 2.136 29 Y HA -0.448 4.102 4.550 0.000 0.000 0.271 29 Y C 2.622 178.633 175.900 0.185 0.000 1.252 29 Y CA 2.322 60.522 58.100 0.167 0.000 1.117 29 Y CB 0.122 38.566 38.460 -0.027 0.000 0.932 29 Y HN 0.118 nan 8.280 nan 0.000 0.512 30 R N -0.637 120.026 120.500 0.272 0.000 2.082 30 R HA -0.217 4.124 4.340 0.000 0.000 0.234 30 R C 2.182 178.498 176.300 0.026 0.000 1.136 30 R CA 2.047 58.175 56.100 0.046 0.000 0.935 30 R CB -0.601 29.594 30.300 -0.174 0.000 0.842 30 R HN 0.498 nan 8.270 nan 0.000 0.430 31 H N 0.498 119.651 119.070 0.139 0.000 2.353 31 H HA -0.125 4.432 4.556 0.000 0.000 0.300 31 H C 2.264 177.637 175.328 0.075 0.000 1.090 31 H CA 1.817 57.917 56.048 0.086 0.000 1.327 31 H CB -0.178 29.616 29.762 0.053 0.000 1.383 31 H HN 0.274 nan 8.280 nan 0.000 0.508 32 L N 0.107 121.460 121.223 0.216 0.000 2.005 32 L HA -0.166 4.175 4.340 0.000 0.000 0.207 32 L C 2.711 179.620 176.870 0.065 0.000 1.072 32 L CA 0.580 55.419 54.840 -0.001 0.000 0.744 32 L CB -0.546 41.404 42.059 -0.182 0.000 0.895 32 L HN 0.139 nan 8.230 nan 0.000 0.433 33 L N 0.522 122.023 121.223 0.464 0.000 2.043 33 L HA -0.238 4.102 4.340 0.000 0.000 0.212 33 L C 2.353 179.377 176.870 0.257 0.000 1.075 33 L CA 1.697 56.863 54.840 0.543 0.000 0.752 33 L CB -0.572 41.844 42.059 0.596 0.000 0.891 33 L HN 0.220 nan 8.230 nan 0.000 0.432 34 L N -1.009 120.317 121.223 0.172 0.000 2.131 34 L HA -0.210 4.130 4.340 0.000 0.000 0.210 34 L C 2.431 179.341 176.870 0.067 0.000 1.092 34 L CA 1.790 56.690 54.840 0.099 0.000 0.759 34 L CB -0.405 41.696 42.059 0.070 0.000 0.903 34 L HN 0.522 nan 8.230 nan 0.000 0.435 35 E N -0.019 120.205 120.200 0.040 0.000 2.031 35 E HA -0.279 4.071 4.350 0.000 0.000 0.193 35 E C 1.705 178.295 176.600 -0.016 0.000 0.994 35 E CA 1.709 58.101 56.400 -0.013 0.000 0.800 35 E CB -0.036 29.615 29.700 -0.081 0.000 0.752 35 E HN 0.541 nan 8.360 nan 0.000 0.447 36 D N 0.104 120.494 120.400 -0.016 0.000 2.149 36 D HA -0.198 4.442 4.640 0.000 0.000 0.194 36 D C 2.030 178.358 176.300 0.047 0.000 1.001 36 D CA 1.143 55.152 54.000 0.016 0.000 0.849 36 D CB -0.224 40.638 40.800 0.103 0.000 0.939 36 D HN 0.164 nan 8.370 nan 0.000 0.449 37 Q N 0.262 120.102 119.800 0.067 0.000 2.016 37 Q HA 0.025 4.365 4.340 0.000 0.000 0.200 37 Q C 2.214 178.236 176.000 0.037 0.000 0.978 37 Q CA 1.141 56.980 55.803 0.060 0.000 0.833 37 Q CB -0.203 28.576 28.738 0.069 0.000 0.895 37 Q HN 0.305 nan 8.270 nan 0.000 0.427 38 R N -0.145 120.373 120.500 0.029 0.000 2.170 38 R HA -0.103 4.237 4.340 0.000 0.000 0.242 38 R C 2.144 178.450 176.300 0.011 0.000 1.145 38 R CA 1.166 57.277 56.100 0.019 0.000 0.984 38 R CB -0.433 29.877 30.300 0.016 0.000 0.869 38 R HN 0.305 nan 8.270 nan 0.000 0.455 39 I N 0.354 120.928 120.570 0.007 0.000 2.277 39 I HA -0.170 4.000 4.170 0.000 0.000 0.243 39 I C 2.351 178.474 176.117 0.010 0.000 1.094 39 I CA 0.933 62.234 61.300 0.002 0.000 1.393 39 I CB -0.171 37.823 38.000 -0.011 0.000 1.078 39 I HN 0.085 nan 8.210 nan 0.000 0.417 40 R N 0.726 121.237 120.500 0.018 0.000 2.241 40 R HA -0.097 4.243 4.340 0.000 0.000 0.224 40 R C 2.188 178.498 176.300 0.017 0.000 1.101 40 R CA 1.156 57.269 56.100 0.022 0.000 0.995 40 R CB -0.418 29.902 30.300 0.034 0.000 0.870 40 R HN 0.441 nan 8.270 nan 0.000 0.463 41 G N 0.914 109.723 108.800 0.016 0.000 2.395 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 41 G C 1.256 176.160 174.900 0.006 0.000 1.177 41 G CA -0.017 45.089 45.100 0.009 0.000 0.794 41 G HN 0.136 nan 8.290 nan 0.000 0.532 42 L N 0.611 121.839 121.223 0.008 0.000 2.109 42 L HA 0.253 4.593 4.340 0.000 0.000 0.207 42 L C 2.552 179.430 176.870 0.014 0.000 1.086 42 L CA 1.137 55.982 54.840 0.009 0.000 0.760 42 L CB -0.402 41.661 42.059 0.007 0.000 0.910 42 L HN 0.157 nan 8.230 nan 0.000 0.437 43 L N -0.872 120.360 121.223 0.015 0.000 2.362 43 L HA -0.128 4.212 4.340 0.000 0.000 0.219 43 L C 2.332 179.220 176.870 0.030 0.000 1.134 43 L CA 0.480 55.333 54.840 0.022 0.000 0.807 43 L CB -0.408 41.663 42.059 0.020 0.000 0.927 43 L HN 0.298 nan 8.230 nan 0.000 0.447 44 E N 0.892 121.104 120.200 0.021 0.000 2.015 44 E HA -0.164 4.186 4.350 0.000 0.000 0.191 44 E C 1.968 178.586 176.600 0.029 0.000 0.991 44 E CA 1.401 57.810 56.400 0.016 0.000 0.802 44 E CB 0.163 29.857 29.700 -0.010 0.000 0.759 44 E HN 0.281 nan 8.360 nan 0.000 0.447 45 K N 0.512 120.922 120.400 0.017 0.000 1.978 45 K HA -0.089 4.231 4.320 0.000 0.000 0.221 45 K C 0.539 177.188 176.600 0.081 0.000 1.036 45 K CA 1.287 57.593 56.287 0.032 0.000 0.996 45 K CB -0.421 32.088 32.500 0.014 0.000 0.755 45 K HN 0.117 nan 8.250 nan 0.000 0.445 46 E N 1.447 121.680 120.200 0.055 0.000 1.855 46 E HA -0.026 4.324 4.350 0.000 0.000 0.259 46 E C 0.065 176.697 176.600 0.054 0.000 1.229 46 E CA 0.121 56.553 56.400 0.053 0.000 1.042 46 E CB 0.060 29.779 29.700 0.032 0.000 1.079 46 E HN 0.216 nan 8.360 nan 0.000 0.434 47 L N 1.572 122.841 121.223 0.077 0.000 4.491 47 L HA -0.101 4.239 4.340 0.000 0.000 0.536 47 L C 0.754 177.678 176.870 0.090 0.000 0.737 47 L CA 0.214 55.092 54.840 0.062 0.000 2.265 47 L CB -0.775 41.317 42.059 0.055 0.000 2.074 47 L HN 0.419 nan 8.230 nan 0.000 0.521 48 Y N 1.190 121.485 120.300 -0.009 0.000 2.365 48 Y HA -0.096 4.455 4.550 0.000 0.000 0.287 48 Y C 1.924 177.817 175.900 -0.012 0.000 1.162 48 Y CA 2.074 60.165 58.100 -0.014 0.000 1.260 48 Y CB -0.425 38.024 38.460 -0.017 0.000 0.976 48 Y HN 0.278 nan 8.280 nan 0.000 0.548 49 S N -0.337 115.263 115.700 -0.167 0.000 2.561 49 S HA 0.134 4.604 4.470 0.000 0.000 0.225 49 S C 1.964 176.470 174.600 -0.156 0.000 0.977 49 S CA 0.553 58.607 58.200 -0.243 0.000 0.926 49 S CB -0.247 62.880 63.200 -0.123 0.000 0.769 49 S HN 0.613 nan 8.310 nan 0.000 0.533 50 A N 0.616 123.381 122.820 -0.090 0.000 1.993 50 A HA 0.584 4.904 4.320 0.000 0.000 0.207 50 A C 1.411 178.969 177.584 -0.044 0.000 1.224 50 A CA 0.572 52.579 52.037 -0.050 0.000 0.749 50 A CB -0.228 18.765 19.000 -0.011 0.000 0.884 50 A HN 0.892 nan 8.150 nan 0.000 0.467 51 G N 0.595 109.377 108.800 -0.031 0.000 2.427 51 G HA2 -0.080 3.881 3.960 0.000 0.000 0.193 51 G HA3 -0.080 3.881 3.960 0.000 0.000 0.193 51 G C 0.108 175.026 174.900 0.030 0.000 1.086 51 G CA -0.244 44.855 45.100 -0.002 0.000 0.818 51 G HN 1.367 nan 8.290 nan 0.000 0.490 52 L N -2.119 119.134 121.223 0.050 0.000 3.359 52 L HA 0.434 4.774 4.340 0.000 0.000 0.303 52 L C 1.451 178.336 176.870 0.025 0.000 1.333 52 L CA 0.443 55.308 54.840 0.041 0.000 1.193 52 L CB -0.566 41.521 42.059 0.048 0.000 1.490 52 L HN 0.488 nan 8.230 nan 0.000 0.419 53 A N 3.531 126.363 122.820 0.019 0.000 2.252 53 A HA 0.168 4.488 4.320 0.000 0.000 0.207 53 A C 0.917 178.488 177.584 -0.022 0.000 1.194 53 A CA 0.268 52.308 52.037 0.005 0.000 0.809 53 A CB -0.207 18.803 19.000 0.016 0.000 0.814 53 A HN 0.924 nan 8.150 nan 0.000 0.482 54 R N -3.177 117.291 120.500 -0.052 0.000 3.429 54 R HA 0.303 4.643 4.340 0.000 0.000 0.277 54 R C -2.498 173.690 176.300 -0.188 0.000 0.978 54 R CA -0.392 55.631 56.100 -0.129 0.000 0.891 54 R CB 0.474 30.654 30.300 -0.200 0.000 1.299 54 R HN 0.097 nan 8.270 nan 0.000 0.541 55 V N 2.773 122.582 119.914 -0.175 0.000 2.722 55 V HA 0.182 4.303 4.120 0.000 0.000 0.260 55 V C -1.070 174.975 176.094 -0.083 0.000 0.941 55 V CA -0.666 61.558 62.300 -0.126 0.000 0.888 55 V CB 1.204 33.008 31.823 -0.032 0.000 1.059 55 V HN 0.740 nan 8.190 nan 0.000 0.486 56 D N 3.547 123.870 120.400 -0.127 0.000 2.350 56 D HA 0.499 5.139 4.640 0.000 0.000 0.249 56 D C -0.426 175.913 176.300 0.065 0.000 1.119 56 D CA 0.226 54.233 54.000 0.011 0.000 0.886 56 D CB 1.022 41.857 40.800 0.058 0.000 1.195 56 D HN 0.461 nan 8.370 nan 0.000 0.437 57 I N 3.377 124.006 120.570 0.099 0.000 2.468 57 I HA 0.208 4.378 4.170 0.000 0.000 0.284 57 I C -0.100 176.081 176.117 0.106 0.000 1.038 57 I CA -0.621 60.724 61.300 0.075 0.000 1.083 57 I CB 1.481 39.504 38.000 0.038 0.000 1.223 57 I HN 0.349 nan 8.210 nan 0.000 0.443 58 E N 6.380 126.622 120.200 0.070 0.000 2.227 58 E HA 0.688 5.038 4.350 0.000 0.000 0.268 58 E C -0.781 175.823 176.600 0.006 0.000 0.990 58 E CA -0.991 55.459 56.400 0.084 0.000 0.856 58 E CB 1.936 31.678 29.700 0.070 0.000 1.159 58 E HN 0.404 nan 8.360 nan 0.000 0.401 59 R N 0.394 120.914 120.500 0.034 0.000 2.572 59 R HA 0.269 4.609 4.340 0.000 0.000 0.273 59 R C -0.351 175.976 176.300 0.044 0.000 1.168 59 R CA -0.259 55.821 56.100 -0.033 0.000 1.021 59 R CB 1.493 31.660 30.300 -0.220 0.000 1.249 59 R HN 0.633 nan 8.270 nan 0.000 0.423 60 A N 1.921 124.755 122.820 0.023 0.000 1.911 60 A HA 0.581 4.902 4.320 0.000 0.000 0.212 60 A C 0.451 178.060 177.584 0.041 0.000 1.189 60 A CA 1.229 53.291 52.037 0.042 0.000 0.639 60 A CB 0.320 19.334 19.000 0.023 0.000 0.839 60 A HN 0.810 nan 8.150 nan 0.000 0.449 61 A N -1.373 121.452 122.820 0.007 0.000 2.272 61 A HA 0.453 4.773 4.320 0.000 0.000 0.286 61 A C -0.375 177.195 177.584 -0.024 0.000 0.977 61 A CA -0.047 51.990 52.037 -0.000 0.000 0.822 61 A CB -0.717 18.298 19.000 0.024 0.000 0.955 61 A HN 0.604 nan 8.150 nan 0.000 0.349 62 D N 0.265 120.639 120.400 -0.043 0.000 2.983 62 D HA -0.214 4.426 4.640 0.000 0.000 0.225 62 D C 0.386 176.656 176.300 -0.051 0.000 1.174 62 D CA 2.217 56.189 54.000 -0.047 0.000 0.831 62 D CB -1.016 39.767 40.800 -0.028 0.000 1.104 62 D HN 1.096 nan 8.370 nan 0.000 0.421 63 N N -1.576 117.085 118.700 -0.064 0.000 3.157 63 N HA 0.672 5.412 4.740 0.000 0.000 0.291 63 N C -1.243 174.215 175.510 -0.086 0.000 1.515 63 N CA -0.728 52.288 53.050 -0.058 0.000 0.807 63 N CB 1.614 40.078 38.487 -0.037 0.000 1.672 63 N HN -0.057 nan 8.380 nan 0.000 0.592 64 V N -1.246 118.626 119.914 -0.070 0.000 2.891 64 V HA 0.664 4.784 4.120 0.000 0.000 0.304 64 V C -0.353 175.714 176.094 -0.044 0.000 1.171 64 V CA -0.799 61.451 62.300 -0.084 0.000 0.943 64 V CB 1.478 33.245 31.823 -0.094 0.000 1.037 64 V HN 1.018 nan 8.190 nan 0.000 0.427 65 A N 2.977 125.778 122.820 -0.032 0.000 3.003 65 A HA 0.558 4.878 4.320 0.000 0.000 0.301 65 A C 0.188 177.784 177.584 0.019 0.000 1.280 65 A CA -0.284 51.755 52.037 0.002 0.000 0.973 65 A CB -0.157 18.855 19.000 0.020 0.000 1.110 65 A HN 0.827 nan 8.150 nan 0.000 0.590 66 V N 1.723 121.641 119.914 0.006 0.000 2.555 66 V HA 0.040 4.160 4.120 0.000 0.000 0.299 66 V C 0.356 176.480 176.094 0.049 0.000 1.012 66 V CA 1.167 63.478 62.300 0.019 0.000 1.180 66 V CB -0.149 31.677 31.823 0.006 0.000 0.887 66 V HN 0.579 nan 8.190 nan 0.000 0.476 67 T N 4.933 119.536 114.554 0.083 0.000 2.930 67 T HA 0.343 4.693 4.350 0.000 0.000 0.313 67 T C -0.300 174.519 174.700 0.199 0.000 1.019 67 T CA -0.431 61.762 62.100 0.155 0.000 1.004 67 T CB 1.381 70.396 68.868 0.246 0.000 0.987 67 T HN 0.265 nan 8.240 nan 0.000 0.456 68 V N 5.288 125.300 119.914 0.164 0.000 2.322 68 V HA 0.179 4.299 4.120 0.000 0.000 0.258 68 V C 0.472 176.701 176.094 0.225 0.000 1.074 68 V CA -0.672 61.710 62.300 0.136 0.000 0.909 68 V CB -0.877 30.989 31.823 0.072 0.000 1.090 68 V HN 0.876 nan 8.190 nan 0.000 0.486 69 H N 2.965 122.045 119.070 0.017 0.000 2.683 69 H HA 0.584 5.140 4.556 0.000 0.000 0.339 69 H C -0.418 174.915 175.328 0.009 0.000 1.081 69 H CA -0.654 55.402 56.048 0.012 0.000 1.432 69 H CB 1.430 31.202 29.762 0.015 0.000 1.462 69 H HN 0.421 nan 8.280 nan 0.000 0.557 70 V N 0.837 120.823 119.914 0.120 0.000 3.147 70 V HA 0.264 4.384 4.120 0.000 0.000 0.306 70 V C 0.376 176.491 176.094 0.035 0.000 1.209 70 V CA -0.593 61.744 62.300 0.061 0.000 1.023 70 V CB 1.890 33.736 31.823 0.038 0.000 1.059 70 V HN 0.891 nan 8.190 nan 0.000 0.435 71 A N 1.471 124.302 122.820 0.018 0.000 2.147 71 A HA 0.279 4.599 4.320 0.000 0.000 0.211 71 A C 0.837 178.418 177.584 -0.004 0.000 1.160 71 A CA 0.718 52.758 52.037 0.005 0.000 0.781 71 A CB 0.088 19.089 19.000 0.001 0.000 0.842 71 A HN 0.649 nan 8.150 nan 0.000 0.475 72 K N 0.657 121.053 120.400 -0.006 0.000 2.705 72 K HA 0.264 4.584 4.320 0.000 0.000 0.238 72 K C -2.468 174.126 176.600 -0.011 0.000 0.996 72 K CA -1.624 54.655 56.287 -0.013 0.000 1.007 72 K CB 1.957 34.442 32.500 -0.024 0.000 1.206 72 K HN 0.020 nan 8.250 nan 0.000 0.488 73 P HA -0.093 nan 4.420 nan 0.000 0.206 73 P C 1.182 178.477 177.300 -0.008 0.000 1.209 73 P CA 1.632 64.730 63.100 -0.003 0.000 0.923 73 P CB 0.009 31.708 31.700 -0.003 0.000 0.761 74 G N 0.454 109.248 108.800 -0.010 0.000 2.690 74 G HA2 -0.426 3.534 3.960 0.000 0.000 0.362 74 G HA3 -0.426 3.534 3.960 0.000 0.000 0.362 74 G C 1.482 176.376 174.900 -0.010 0.000 1.132 74 G CA 2.115 47.208 45.100 -0.012 0.000 0.922 74 G HN 0.259 nan 8.290 nan 0.000 0.595 75 V N 2.267 122.173 119.914 -0.014 0.000 2.764 75 V HA -0.232 3.888 4.120 0.000 0.000 0.261 75 V C 3.093 179.183 176.094 -0.005 0.000 1.108 75 V CA 2.661 64.954 62.300 -0.012 0.000 1.129 75 V CB -1.090 30.722 31.823 -0.020 0.000 0.701 75 V HN 1.127 nan 8.190 nan 0.000 0.495 76 V N -2.036 117.876 119.914 -0.003 0.000 2.427 76 V HA -0.136 3.984 4.120 0.000 0.000 0.248 76 V C 1.900 177.996 176.094 0.003 0.000 1.051 76 V CA 2.042 64.344 62.300 0.004 0.000 1.048 76 V CB -0.444 31.383 31.823 0.007 0.000 0.666 76 V HN 0.452 nan 8.190 nan 0.000 0.456 77 I N -0.290 120.280 120.570 -0.000 0.000 3.194 77 I HA 0.536 4.706 4.170 0.000 0.000 0.271 77 I C 2.002 178.117 176.117 -0.002 0.000 1.150 77 I CA 1.081 62.381 61.300 -0.001 0.000 1.440 77 I CB 0.582 38.581 38.000 -0.002 0.000 1.276 77 I HN 0.521 nan 8.210 nan 0.000 0.457 78 G N 1.987 110.784 108.800 -0.004 0.000 3.178 78 G HA2 -0.209 3.752 3.960 0.000 0.000 0.200 78 G HA3 -0.209 3.752 3.960 0.000 0.000 0.200 78 G C 0.677 175.574 174.900 -0.005 0.000 1.831 78 G CA 0.097 45.194 45.100 -0.005 0.000 1.470 78 G HN 0.362 nan 8.290 nan 0.000 0.591 79 R N -0.675 119.823 120.500 -0.005 0.000 2.558 79 R HA 0.438 4.779 4.340 0.000 0.000 0.069 79 R C 0.922 177.219 176.300 -0.005 0.000 0.505 79 R CA 0.645 56.742 56.100 -0.005 0.000 0.737 79 R CB -0.438 29.859 30.300 -0.005 0.000 0.912 79 R HN 1.951 nan 8.270 nan 0.000 0.583 80 G N -0.122 108.676 108.800 -0.004 0.000 4.227 80 G HA2 0.296 4.256 3.960 0.000 0.000 0.200 80 G HA3 0.296 4.256 3.960 0.000 0.000 0.200 80 G C 0.552 175.450 174.900 -0.003 0.000 0.920 80 G CA 0.200 45.297 45.100 -0.004 0.000 0.953 80 G HN 0.876 nan 8.290 nan 0.000 0.323 81 G N 0.410 109.208 108.800 -0.003 0.000 3.829 81 G HA2 0.306 4.266 3.960 0.000 0.000 0.226 81 G HA3 0.306 4.266 3.960 0.000 0.000 0.226 81 G C 0.328 175.227 174.900 -0.002 0.000 1.243 81 G CA 0.854 45.952 45.100 -0.002 0.000 1.211 81 G HN 0.459 nan 8.290 nan 0.000 0.641 82 E N 0.140 120.339 120.200 -0.002 0.000 2.127 82 E HA 0.204 4.554 4.350 0.000 0.000 0.191 82 E C 2.141 178.741 176.600 -0.001 0.000 0.964 82 E CA 0.665 57.064 56.400 -0.001 0.000 0.832 82 E CB 0.023 29.722 29.700 -0.002 0.000 0.790 82 E HN 0.306 nan 8.360 nan 0.000 0.465 83 R N 1.494 121.994 120.500 -0.000 0.000 2.060 83 R HA 0.119 4.459 4.340 0.000 0.000 0.225 83 R C 2.146 178.448 176.300 0.002 0.000 1.155 83 R CA 1.239 57.340 56.100 0.001 0.000 0.930 83 R CB -0.971 29.330 30.300 0.001 0.000 0.829 83 R HN 0.271 nan 8.270 nan 0.000 0.433 84 I N 0.514 121.086 120.570 0.002 0.000 2.761 84 I HA -0.265 3.905 4.170 0.000 0.000 0.266 84 I C 1.689 177.807 176.117 0.002 0.000 1.239 84 I CA 1.244 62.546 61.300 0.004 0.000 1.451 84 I CB -0.026 37.976 38.000 0.003 0.000 1.096 84 I HN 0.198 nan 8.210 nan 0.000 0.465 85 R N 0.210 120.710 120.500 0.001 0.000 2.128 85 R HA -0.002 4.338 4.340 0.000 0.000 0.211 85 R C 1.968 178.268 176.300 -0.000 0.000 1.067 85 R CA 1.517 57.617 56.100 -0.000 0.000 1.010 85 R CB -0.308 29.991 30.300 -0.001 0.000 0.922 85 R HN 0.396 nan 8.270 nan 0.000 0.457 86 V N -0.882 119.033 119.914 0.001 0.000 3.510 86 V HA 0.080 4.200 4.120 0.000 0.000 0.270 86 V C 1.538 177.633 176.094 0.002 0.000 1.201 86 V CA 1.087 63.388 62.300 0.001 0.000 1.166 86 V CB -0.416 31.408 31.823 0.001 0.000 0.825 86 V HN 0.173 nan 8.190 nan 0.000 0.484 87 L N -0.521 120.704 121.223 0.003 0.000 2.253 87 L HA 0.201 4.541 4.340 0.000 0.000 0.205 87 L C 2.905 179.776 176.870 0.002 0.000 1.078 87 L CA 0.676 55.518 54.840 0.004 0.000 0.805 87 L CB -0.268 41.795 42.059 0.007 0.000 0.963 87 L HN 0.180 nan 8.230 nan 0.000 0.459 88 R N 0.081 120.581 120.500 0.000 0.000 2.148 88 R HA -0.172 4.168 4.340 0.000 0.000 0.227 88 R C 1.927 178.224 176.300 -0.004 0.000 1.103 88 R CA 1.023 57.121 56.100 -0.002 0.000 0.983 88 R CB -0.057 30.241 30.300 -0.003 0.000 0.874 88 R HN 0.339 nan 8.270 nan 0.000 0.451 89 E N 0.926 121.124 120.200 -0.003 0.000 2.006 89 E HA -0.164 4.186 4.350 0.000 0.000 0.192 89 E C 1.793 178.391 176.600 -0.004 0.000 0.993 89 E CA 1.003 57.401 56.400 -0.003 0.000 0.808 89 E CB 0.205 29.904 29.700 -0.002 0.000 0.764 89 E HN 0.112 nan 8.360 nan 0.000 0.449 90 E N 0.527 120.726 120.200 -0.002 0.000 2.160 90 E HA -0.195 4.156 4.350 0.000 0.000 0.195 90 E C 2.200 178.798 176.600 -0.003 0.000 0.991 90 E CA 0.653 57.052 56.400 -0.001 0.000 0.810 90 E CB -0.203 29.498 29.700 0.002 0.000 0.742 90 E HN 0.345 nan 8.360 nan 0.000 0.466 91 L N 0.396 121.616 121.223 -0.004 0.000 1.910 91 L HA -0.190 4.150 4.340 0.000 0.000 0.221 91 L C 2.379 179.242 176.870 -0.012 0.000 1.084 91 L CA 1.421 56.256 54.840 -0.008 0.000 0.779 91 L CB -0.672 41.382 42.059 -0.009 0.000 0.888 91 L HN 0.063 nan 8.230 nan 0.000 0.432 92 A N -0.640 122.172 122.820 -0.014 0.000 2.272 92 A HA -0.209 4.111 4.320 0.000 0.000 0.213 92 A C 1.873 179.449 177.584 -0.014 0.000 1.183 92 A CA 1.191 53.218 52.037 -0.017 0.000 0.719 92 A CB -0.505 18.485 19.000 -0.018 0.000 0.771 92 A HN 0.231 nan 8.150 nan 0.000 0.484 93 K N -0.334 120.060 120.400 -0.010 0.000 2.591 93 K HA 0.160 4.480 4.320 0.000 0.000 0.197 93 K C 0.390 176.986 176.600 -0.007 0.000 1.026 93 K CA 0.628 56.910 56.287 -0.007 0.000 1.127 93 K CB -0.378 32.120 32.500 -0.005 0.000 0.871 93 K HN 0.571 nan 8.250 nan 0.000 0.507 94 L N -5.753 115.464 121.223 -0.009 0.000 4.729 94 L HA 0.323 4.663 4.340 0.000 0.000 0.475 94 L C -0.770 176.093 176.870 -0.012 0.000 0.998 94 L CA -0.435 54.400 54.840 -0.008 0.000 1.787 94 L CB 0.179 42.236 42.059 -0.004 0.000 1.626 94 L HN -0.203 nan 8.230 nan 0.000 0.597 95 T N 0.682 115.226 114.554 -0.018 0.000 2.930 95 T HA 0.562 4.912 4.350 0.000 0.000 0.313 95 T C 1.079 175.762 174.700 -0.029 0.000 1.019 95 T CA -0.070 62.014 62.100 -0.027 0.000 1.004 95 T CB 1.664 70.511 68.868 -0.035 0.000 0.987 95 T HN 0.270 nan 8.240 nan 0.000 0.456 96 G N 2.821 111.603 108.800 -0.030 0.000 2.615 96 G HA2 -0.056 3.904 3.960 0.000 0.000 0.213 96 G HA3 -0.056 3.904 3.960 0.000 0.000 0.213 96 G C 0.511 175.390 174.900 -0.034 0.000 1.135 96 G CA 0.632 45.714 45.100 -0.030 0.000 0.772 96 G HN 0.467 nan 8.290 nan 0.000 0.542 97 K N -0.299 120.077 120.400 -0.041 0.000 2.303 97 K HA 0.278 4.598 4.320 0.000 0.000 0.233 97 K C -0.486 176.091 176.600 -0.037 0.000 1.046 97 K CA -0.976 55.285 56.287 -0.044 0.000 0.895 97 K CB 0.739 33.202 32.500 -0.063 0.000 1.220 97 K HN -0.140 nan 8.250 nan 0.000 0.470 98 N N 2.105 120.783 118.700 -0.036 0.000 2.482 98 N HA 0.042 4.782 4.740 0.000 0.000 0.242 98 N C -0.325 175.167 175.510 -0.031 0.000 1.100 98 N CA -0.091 52.942 53.050 -0.029 0.000 0.946 98 N CB 0.713 39.186 38.487 -0.024 0.000 1.227 98 N HN 0.320 nan 8.380 nan 0.000 0.508 99 V N 0.205 120.102 119.914 -0.028 0.000 2.266 99 V HA 0.238 4.358 4.120 0.000 0.000 0.240 99 V C 0.977 177.061 176.094 -0.018 0.000 1.225 99 V CA -1.190 61.094 62.300 -0.027 0.000 1.237 99 V CB -1.042 30.768 31.823 -0.023 0.000 1.343 99 V HN 0.488 nan 8.190 nan 0.000 0.496 100 A N 6.296 129.105 122.820 -0.018 0.000 2.655 100 A HA 0.479 4.800 4.320 0.000 0.000 0.297 100 A C 0.060 177.642 177.584 -0.003 0.000 1.461 100 A CA -0.183 51.848 52.037 -0.010 0.000 1.146 100 A CB -0.288 18.706 19.000 -0.010 0.000 1.108 100 A HN 1.016 nan 8.150 nan 0.000 0.550 101 L N 2.835 124.058 121.223 0.000 0.000 2.456 101 L HA 0.420 4.760 4.340 0.000 0.000 0.257 101 L C 0.267 177.145 176.870 0.013 0.000 1.162 101 L CA -0.409 54.436 54.840 0.008 0.000 0.808 101 L CB 0.803 42.866 42.059 0.007 0.000 1.136 101 L HN 0.831 nan 8.230 nan 0.000 0.466 102 N N 1.278 119.993 118.700 0.024 0.000 3.020 102 N HA 0.478 5.218 4.740 0.000 0.000 0.248 102 N C -2.101 173.431 175.510 0.036 0.000 1.480 102 N CA -0.369 52.695 53.050 0.024 0.000 0.874 102 N CB 2.342 40.845 38.487 0.027 0.000 1.433 102 N HN 0.354 nan 8.380 nan 0.000 0.530 103 V N 1.780 121.708 119.914 0.023 0.000 2.653 103 V HA 0.270 4.390 4.120 0.000 0.000 0.298 103 V C -0.301 175.790 176.094 -0.005 0.000 1.097 103 V CA -0.690 61.627 62.300 0.029 0.000 0.908 103 V CB 1.579 33.413 31.823 0.019 0.000 1.024 103 V HN 0.607 nan 8.190 nan 0.000 0.435 104 Q N 2.306 122.094 119.800 -0.019 0.000 2.162 104 Q HA 0.611 4.951 4.340 0.000 0.000 0.197 104 Q C -0.500 175.474 176.000 -0.043 0.000 1.013 104 Q CA -0.357 55.384 55.803 -0.103 0.000 1.040 104 Q CB 1.840 30.366 28.738 -0.354 0.000 1.114 104 Q HN 0.846 nan 8.270 nan 0.000 0.547 105 E N -0.504 119.661 120.200 -0.058 0.000 2.317 105 E HA 0.499 4.849 4.350 0.000 0.000 0.270 105 E C -1.607 174.985 176.600 -0.014 0.000 0.885 105 E CA -0.632 55.755 56.400 -0.023 0.000 0.760 105 E CB 1.994 31.680 29.700 -0.024 0.000 1.227 105 E HN 0.251 nan 8.360 nan 0.000 0.434 106 V N 4.573 124.489 119.914 0.003 0.000 2.350 106 V HA 0.065 4.185 4.120 0.000 0.000 0.285 106 V C 0.387 176.481 176.094 -0.001 0.000 1.014 106 V CA -0.505 61.800 62.300 0.009 0.000 0.831 106 V CB 1.190 33.027 31.823 0.024 0.000 1.000 106 V HN 0.747 nan 8.190 nan 0.000 0.433 107 Q N 2.727 122.524 119.800 -0.005 0.000 1.967 107 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 107 Q C 1.052 177.048 176.000 -0.007 0.000 0.985 107 Q CA 1.451 57.249 55.803 -0.008 0.000 0.839 107 Q CB -0.108 28.624 28.738 -0.010 0.000 0.906 107 Q HN 0.636 nan 8.270 nan 0.000 0.423 108 N N 1.128 119.824 118.700 -0.005 0.000 2.609 108 N HA 0.132 4.872 4.740 0.000 0.000 0.234 108 N C -2.053 173.455 175.510 -0.003 0.000 1.001 108 N CA -1.453 51.593 53.050 -0.006 0.000 0.926 108 N CB 1.256 39.738 38.487 -0.007 0.000 1.130 108 N HN 0.079 nan 8.380 nan 0.000 0.510 109 P HA -0.039 nan 4.420 nan 0.000 0.226 109 P C 0.463 177.759 177.300 -0.006 0.000 1.153 109 P CA 0.769 63.866 63.100 -0.005 0.000 0.777 109 P CB 0.664 32.358 31.700 -0.010 0.000 0.794 110 N N 0.163 118.859 118.700 -0.008 0.000 2.409 110 N HA 0.016 4.756 4.740 0.000 0.000 0.179 110 N C 1.423 176.933 175.510 -0.000 0.000 1.032 110 N CA 0.700 53.745 53.050 -0.007 0.000 0.898 110 N CB -0.169 38.312 38.487 -0.010 0.000 0.971 110 N HN 0.311 nan 8.380 nan 0.000 0.441 111 L N 0.236 121.460 121.223 0.001 0.000 2.728 111 L HA 0.203 4.543 4.340 0.000 0.000 0.235 111 L C 0.469 177.345 176.870 0.010 0.000 1.197 111 L CA -0.140 54.703 54.840 0.006 0.000 0.992 111 L CB 0.092 42.151 42.059 -0.001 0.000 1.263 111 L HN -0.108 nan 8.230 nan 0.000 0.484 112 S N -0.425 115.279 115.700 0.007 0.000 2.596 112 S HA 0.607 5.077 4.470 0.000 0.000 0.318 112 S C 0.857 175.454 174.600 -0.005 0.000 1.097 112 S CA -0.129 58.074 58.200 0.006 0.000 1.080 112 S CB 1.763 64.967 63.200 0.007 0.000 0.991 112 S HN 0.262 nan 8.310 nan 0.000 0.471 113 A N 7.268 130.081 122.820 -0.013 0.000 1.829 113 A HA 0.137 4.457 4.320 0.000 0.000 0.216 113 A C -0.712 176.831 177.584 -0.068 0.000 1.207 113 A CA 1.476 53.486 52.037 -0.044 0.000 0.622 113 A CB -2.027 16.927 19.000 -0.076 0.000 0.846 113 A HN 0.685 nan 8.150 nan 0.000 0.447 114 P HA -0.206 nan 4.420 nan 0.000 0.219 114 P C 1.325 178.600 177.300 -0.043 0.000 1.151 114 P CA 1.263 64.318 63.100 -0.075 0.000 0.850 114 P CB -0.158 31.512 31.700 -0.049 0.000 0.784 115 L N -1.594 119.614 121.223 -0.026 0.000 1.982 115 L HA -0.111 4.229 4.340 0.000 0.000 0.206 115 L C 2.348 179.208 176.870 -0.017 0.000 1.078 115 L CA 1.222 56.054 54.840 -0.014 0.000 0.749 115 L CB -1.454 40.599 42.059 -0.009 0.000 0.894 115 L HN -0.199 nan 8.230 nan 0.000 0.436 116 V N 0.663 120.567 119.914 -0.017 0.000 2.439 116 V HA -0.360 3.760 4.120 0.000 0.000 0.253 116 V C 2.705 178.791 176.094 -0.013 0.000 1.074 116 V CA 1.835 64.127 62.300 -0.014 0.000 1.076 116 V CB -1.278 30.543 31.823 -0.004 0.000 0.664 116 V HN 0.521 nan 8.190 nan 0.000 0.461 117 A N -0.422 122.383 122.820 -0.024 0.000 1.835 117 A HA -0.286 4.034 4.320 0.000 0.000 0.215 117 A C 2.187 179.756 177.584 -0.025 0.000 1.199 117 A CA 1.943 53.963 52.037 -0.028 0.000 0.615 117 A CB -0.615 18.342 19.000 -0.072 0.000 0.838 117 A HN 0.575 nan 8.150 nan 0.000 0.444 118 Q N -0.853 118.933 119.800 -0.024 0.000 2.197 118 Q HA -0.234 4.106 4.340 0.000 0.000 0.207 118 Q C 2.273 178.284 176.000 0.019 0.000 0.984 118 Q CA 1.598 57.407 55.803 0.010 0.000 0.869 118 Q CB -0.270 28.508 28.738 0.067 0.000 0.906 118 Q HN 0.677 nan 8.270 nan 0.000 0.426 119 R N 0.482 120.982 120.500 -0.001 0.000 2.113 119 R HA -0.190 4.151 4.340 0.000 0.000 0.231 119 R C 2.113 178.404 176.300 -0.015 0.000 1.129 119 R CA 2.031 58.123 56.100 -0.015 0.000 0.915 119 R CB -0.434 29.849 30.300 -0.028 0.000 0.837 119 R HN 0.125 nan 8.270 nan 0.000 0.430 120 V N 1.357 121.263 119.914 -0.013 0.000 2.343 120 V HA -0.218 3.902 4.120 0.000 0.000 0.247 120 V C 2.552 178.659 176.094 0.022 0.000 1.051 120 V CA 1.880 64.178 62.300 -0.004 0.000 1.036 120 V CB -0.959 30.868 31.823 0.007 0.000 0.654 120 V HN 0.636 nan 8.190 nan 0.000 0.451 121 A N -0.813 122.018 122.820 0.019 0.000 2.084 121 A HA -0.260 4.060 4.320 0.000 0.000 0.221 121 A C 2.222 179.830 177.584 0.040 0.000 1.161 121 A CA 2.036 54.085 52.037 0.019 0.000 0.653 121 A CB -0.359 18.628 19.000 -0.022 0.000 0.802 121 A HN 0.664 nan 8.150 nan 0.000 0.457 122 E N -1.028 119.201 120.200 0.049 0.000 2.127 122 E HA -0.076 4.274 4.350 0.000 0.000 0.191 122 E C 2.033 178.696 176.600 0.105 0.000 0.964 122 E CA 0.438 56.883 56.400 0.074 0.000 0.832 122 E CB -0.112 29.632 29.700 0.072 0.000 0.790 122 E HN 0.721 nan 8.360 nan 0.000 0.465 123 Q N 0.442 120.290 119.800 0.080 0.000 2.443 123 Q HA -0.128 4.212 4.340 0.000 0.000 0.213 123 Q C 1.972 178.146 176.000 0.289 0.000 0.982 123 Q CA 0.744 56.637 55.803 0.150 0.000 0.894 123 Q CB 0.027 28.700 28.738 -0.108 0.000 0.947 123 Q HN 0.362 nan 8.270 nan 0.000 0.480 124 I N 0.345 121.017 120.570 0.170 0.000 2.235 124 I HA -0.201 3.969 4.170 0.000 0.000 0.241 124 I C 1.794 177.991 176.117 0.133 0.000 1.085 124 I CA 0.989 62.384 61.300 0.159 0.000 1.378 124 I CB -0.107 37.964 38.000 0.118 0.000 1.076 124 I HN 0.163 nan 8.210 nan 0.000 0.415 125 E N 0.788 121.045 120.200 0.095 0.000 2.333 125 E HA -0.162 4.188 4.350 0.000 0.000 0.198 125 E C 1.140 177.769 176.600 0.049 0.000 1.007 125 E CA 0.620 57.048 56.400 0.047 0.000 0.845 125 E CB -0.011 29.709 29.700 0.034 0.000 0.766 125 E HN 0.404 nan 8.360 nan 0.000 0.507 126 R N 1.055 121.622 120.500 0.110 0.000 2.893 126 R HA 0.166 4.506 4.340 0.000 0.000 0.317 126 R C -0.649 175.631 176.300 -0.033 0.000 1.239 126 R CA -0.384 55.766 56.100 0.082 0.000 1.128 126 R CB 0.184 30.611 30.300 0.211 0.000 1.377 126 R HN -0.078 nan 8.270 nan 0.000 0.583 127 R N 0.305 120.802 120.500 -0.006 0.000 2.711 127 R HA -0.219 4.121 4.340 0.000 0.000 0.253 127 R C -1.087 175.107 176.300 -0.176 0.000 0.879 127 R CA 0.741 56.812 56.100 -0.048 0.000 0.686 127 R CB -1.648 28.600 30.300 -0.087 0.000 1.618 127 R HN 0.138 nan 8.270 nan 0.000 0.525 128 F N -0.171 119.805 119.950 0.043 0.000 2.561 128 F HA 0.614 5.141 4.527 0.000 0.000 0.321 128 F C 0.616 176.438 175.800 0.036 0.000 1.065 128 F CA -1.198 56.822 58.000 0.034 0.000 0.934 128 F CB 1.550 40.566 39.000 0.027 0.000 1.215 128 F HN 0.334 nan 8.300 nan 0.000 0.471 129 A N 2.385 125.384 122.820 0.299 0.000 2.535 129 A HA 0.283 4.603 4.320 0.000 0.000 0.290 129 A C 0.976 178.646 177.584 0.143 0.000 1.270 129 A CA -0.047 52.092 52.037 0.169 0.000 0.937 129 A CB -0.765 18.318 19.000 0.139 0.000 1.096 129 A HN 0.719 nan 8.150 nan 0.000 0.534 130 V N 3.352 123.339 119.914 0.121 0.000 2.453 130 V HA -0.280 3.840 4.120 0.000 0.000 0.252 130 V C 2.669 178.802 176.094 0.065 0.000 1.068 130 V CA 2.487 64.843 62.300 0.093 0.000 1.070 130 V CB -0.858 31.018 31.823 0.088 0.000 0.664 130 V HN 0.981 nan 8.190 nan 0.000 0.461 131 R N 0.309 120.846 120.500 0.062 0.000 2.159 131 R HA -0.171 4.169 4.340 0.000 0.000 0.237 131 R C 2.332 178.654 176.300 0.037 0.000 1.131 131 R CA 1.828 57.958 56.100 0.049 0.000 0.982 131 R CB -0.358 29.972 30.300 0.049 0.000 0.868 131 R HN 0.578 nan 8.270 nan 0.000 0.453 132 R N -0.750 119.776 120.500 0.043 0.000 2.048 132 R HA 0.087 4.428 4.340 0.000 0.000 0.221 132 R C 2.068 178.367 176.300 -0.002 0.000 1.174 132 R CA 1.088 57.203 56.100 0.025 0.000 0.971 132 R CB -0.566 29.760 30.300 0.044 0.000 0.863 132 R HN 0.196 nan 8.270 nan 0.000 0.439 133 A N 1.409 124.227 122.820 -0.004 0.000 2.023 133 A HA -0.219 4.101 4.320 0.000 0.000 0.223 133 A C 2.092 179.656 177.584 -0.033 0.000 1.180 133 A CA 1.963 53.974 52.037 -0.044 0.000 0.659 133 A CB -0.702 18.283 19.000 -0.025 0.000 0.817 133 A HN 0.472 nan 8.150 nan 0.000 0.466 134 I N -1.598 118.964 120.570 -0.013 0.000 2.296 134 I HA -0.114 4.056 4.170 0.000 0.000 0.242 134 I C 2.341 178.432 176.117 -0.044 0.000 1.087 134 I CA 1.546 62.832 61.300 -0.024 0.000 1.393 134 I CB -0.255 37.735 38.000 -0.016 0.000 1.093 134 I HN 0.200 nan 8.210 nan 0.000 0.421 135 K N 1.185 121.564 120.400 -0.036 0.000 2.362 135 K HA -0.191 4.129 4.320 0.000 0.000 0.200 135 K C 2.007 178.585 176.600 -0.037 0.000 1.046 135 K CA 1.374 57.636 56.287 -0.041 0.000 0.952 135 K CB -0.112 32.376 32.500 -0.020 0.000 0.753 135 K HN 0.334 nan 8.250 nan 0.000 0.466 136 Q N -1.244 118.534 119.800 -0.037 0.000 2.226 136 Q HA 0.127 4.467 4.340 0.000 0.000 0.199 136 Q C 1.826 177.799 176.000 -0.044 0.000 0.945 136 Q CA 0.793 56.571 55.803 -0.041 0.000 0.861 136 Q CB -0.078 28.628 28.738 -0.053 0.000 0.953 136 Q HN 0.342 nan 8.270 nan 0.000 0.490 137 A N 0.002 122.794 122.820 -0.047 0.000 1.972 137 A HA -0.108 4.212 4.320 0.000 0.000 0.219 137 A C 2.078 179.643 177.584 -0.030 0.000 1.169 137 A CA 1.331 53.343 52.037 -0.041 0.000 0.635 137 A CB -0.508 18.470 19.000 -0.036 0.000 0.810 137 A HN 0.296 nan 8.150 nan 0.000 0.446 138 V N -0.316 119.576 119.914 -0.037 0.000 2.591 138 V HA -0.143 3.977 4.120 0.000 0.000 0.249 138 V C 2.386 178.463 176.094 -0.028 0.000 1.053 138 V CA 1.908 64.186 62.300 -0.036 0.000 1.068 138 V CB -0.406 31.375 31.823 -0.069 0.000 0.689 138 V HN 0.640 nan 8.190 nan 0.000 0.462 139 Q N 0.093 119.875 119.800 -0.030 0.000 2.466 139 Q HA -0.047 4.293 4.340 0.000 0.000 0.210 139 Q C 1.870 177.858 176.000 -0.019 0.000 0.961 139 Q CA 1.038 56.827 55.803 -0.022 0.000 0.953 139 Q CB -0.313 28.412 28.738 -0.022 0.000 1.011 139 Q HN 0.610 nan 8.270 nan 0.000 0.516 140 R N -2.069 118.419 120.500 -0.020 0.000 2.164 140 R HA 0.138 4.478 4.340 0.000 0.000 0.198 140 R C 1.461 177.755 176.300 -0.010 0.000 1.028 140 R CA 0.693 56.782 56.100 -0.018 0.000 1.083 140 R CB 0.217 30.502 30.300 -0.025 0.000 1.026 140 R HN 0.160 nan 8.270 nan 0.000 0.514 141 V N 1.442 121.353 119.914 -0.005 0.000 2.227 141 V HA -0.251 3.869 4.120 0.000 0.000 0.238 141 V C 2.347 178.445 176.094 0.007 0.000 1.039 141 V CA 1.571 63.873 62.300 0.004 0.000 0.990 141 V CB -0.412 31.422 31.823 0.017 0.000 0.635 141 V HN 0.300 nan 8.190 nan 0.000 0.453 142 M N -0.158 119.449 119.600 0.013 0.000 2.153 142 M HA -0.280 4.201 4.480 0.000 0.000 0.253 142 M C 2.092 178.397 176.300 0.008 0.000 1.081 142 M CA 1.955 57.264 55.300 0.017 0.000 1.076 142 M CB -1.390 31.220 32.600 0.017 0.000 1.350 142 M HN 0.602 nan 8.290 nan 0.000 0.401 143 E N 0.122 120.323 120.200 0.002 0.000 2.028 143 E HA -0.102 4.248 4.350 0.000 0.000 0.190 143 E C 1.254 177.852 176.600 -0.002 0.000 0.984 143 E CA 1.269 57.668 56.400 -0.001 0.000 0.800 143 E CB 0.077 29.774 29.700 -0.004 0.000 0.758 143 E HN 0.525 nan 8.360 nan 0.000 0.448 144 S N 0.136 115.834 115.700 -0.004 0.000 3.009 144 S HA 0.240 4.710 4.470 0.000 0.000 0.243 144 S C 0.475 175.071 174.600 -0.007 0.000 1.012 144 S CA 0.188 58.384 58.200 -0.006 0.000 1.113 144 S CB -0.381 62.814 63.200 -0.008 0.000 0.827 144 S HN 0.481 nan 8.310 nan 0.000 0.495 145 G N -0.267 108.530 108.800 -0.005 0.000 3.273 145 G HA2 0.398 4.358 3.960 0.000 0.000 0.325 145 G HA3 0.398 4.358 3.960 0.000 0.000 0.325 145 G C -0.183 174.709 174.900 -0.013 0.000 0.960 145 G CA -0.390 44.704 45.100 -0.009 0.000 0.808 145 G HN 1.684 nan 8.290 nan 0.000 0.387 146 A N 2.102 124.916 122.820 -0.010 0.000 2.438 146 A HA 0.887 5.207 4.320 0.000 0.000 0.301 146 A C 0.462 178.046 177.584 -0.000 0.000 1.101 146 A CA 0.250 52.277 52.037 -0.016 0.000 0.621 146 A CB 0.437 19.445 19.000 0.012 0.000 1.350 146 A HN 0.837 nan 8.150 nan 0.000 0.496 147 K N -0.747 119.663 120.400 0.015 0.000 2.474 147 K HA 0.387 4.707 4.320 0.000 0.000 0.204 147 K C 0.527 177.299 176.600 0.286 0.000 1.220 147 K CA 0.752 57.108 56.287 0.114 0.000 0.966 147 K CB 1.612 34.119 32.500 0.012 0.000 1.049 147 K HN 1.007 nan 8.250 nan 0.000 0.554 148 G N 0.499 109.477 108.800 0.296 0.000 2.718 148 G HA2 0.697 4.657 3.960 0.000 0.000 0.295 148 G HA3 0.697 4.657 3.960 0.000 0.000 0.295 148 G C -1.879 173.130 174.900 0.183 0.000 1.421 148 G CA -0.514 44.751 45.100 0.274 0.000 0.902 148 G HN 0.080 nan 8.290 nan 0.000 0.501 149 A N 0.857 123.741 122.820 0.106 0.000 2.549 149 A HA 0.926 5.246 4.320 0.000 0.000 0.297 149 A C -0.894 176.694 177.584 0.006 0.000 1.061 149 A CA -0.753 51.325 52.037 0.070 0.000 0.690 149 A CB 2.261 21.277 19.000 0.026 0.000 1.287 149 A HN 0.968 nan 8.150 nan 0.000 0.402 150 K N 1.545 121.966 120.400 0.035 0.000 2.575 150 K HA 0.570 4.890 4.320 0.000 0.000 0.255 150 K C -2.078 174.533 176.600 0.019 0.000 0.953 150 K CA -0.380 55.861 56.287 -0.077 0.000 0.840 150 K CB 1.951 34.375 32.500 -0.127 0.000 1.303 150 K HN 0.608 nan 8.250 nan 0.000 0.438 151 V N 4.923 124.776 119.914 -0.101 0.000 2.914 151 V HA 0.657 4.777 4.120 0.000 0.000 0.314 151 V C -0.503 175.575 176.094 -0.027 0.000 1.084 151 V CA -0.822 61.478 62.300 0.001 0.000 0.963 151 V CB 1.988 33.802 31.823 -0.016 0.000 1.025 151 V HN 0.689 nan 8.190 nan 0.000 0.432 152 I N 2.531 123.152 120.570 0.085 0.000 2.644 152 I HA 0.539 4.709 4.170 0.000 0.000 0.291 152 I C -1.298 174.899 176.117 0.135 0.000 1.180 152 I CA -0.731 60.635 61.300 0.109 0.000 1.040 152 I CB 2.434 40.518 38.000 0.141 0.000 1.255 152 I HN 0.269 nan 8.210 nan 0.000 0.422 153 V N 4.233 124.218 119.914 0.119 0.000 2.540 153 V HA 0.421 4.542 4.120 0.000 0.000 0.302 153 V C 0.332 176.492 176.094 0.110 0.000 1.035 153 V CA -0.585 61.786 62.300 0.118 0.000 0.873 153 V CB 1.884 33.764 31.823 0.096 0.000 0.992 153 V HN 0.919 nan 8.190 nan 0.000 0.428 154 S N 3.717 119.487 115.700 0.116 0.000 2.640 154 S HA 0.542 5.012 4.470 0.000 0.000 0.262 154 S C 0.745 175.389 174.600 0.072 0.000 1.232 154 S CA 0.035 58.291 58.200 0.094 0.000 0.988 154 S CB 0.622 63.887 63.200 0.107 0.000 1.034 154 S HN 1.256 nan 8.310 nan 0.000 0.569 155 G N -1.072 107.760 108.800 0.054 0.000 2.614 155 G HA2 0.372 4.333 3.960 0.000 0.000 0.239 155 G HA3 0.372 4.333 3.960 0.000 0.000 0.239 155 G C 0.345 175.260 174.900 0.025 0.000 1.240 155 G CA -0.524 44.595 45.100 0.031 0.000 0.842 155 G HN 0.756 nan 8.290 nan 0.000 0.584 156 R N -1.065 119.421 120.500 -0.023 0.000 3.492 156 R HA -0.152 4.188 4.340 0.000 0.000 0.481 156 R C 0.453 176.663 176.300 -0.150 0.000 0.932 156 R CA 0.266 56.305 56.100 -0.101 0.000 1.170 156 R CB -2.151 28.137 30.300 -0.020 0.000 1.892 156 R HN 0.629 nan 8.270 nan 0.000 0.493 157 I N 1.339 121.875 120.570 -0.058 0.000 2.741 157 I HA -0.061 4.109 4.170 0.000 0.000 0.288 157 I C 1.760 177.832 176.117 -0.076 0.000 1.192 157 I CA 1.931 63.217 61.300 -0.024 0.000 1.426 157 I CB 0.262 38.270 38.000 0.014 0.000 1.367 157 I HN 0.526 nan 8.210 nan 0.000 0.563 158 G N 4.450 113.230 108.800 -0.033 0.000 2.257 158 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 158 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 158 G C 1.052 175.854 174.900 -0.163 0.000 0.984 158 G CA 0.360 45.440 45.100 -0.033 0.000 0.626 158 G HN 1.670 nan 8.290 nan 0.000 0.540 159 G N -1.091 107.417 108.800 -0.487 0.000 2.195 159 G HA2 0.264 4.224 3.960 0.000 0.000 0.224 159 G HA3 0.264 4.224 3.960 0.000 0.000 0.224 159 G C 0.856 175.483 174.900 -0.455 0.000 0.990 159 G CA 1.060 45.613 45.100 -0.912 0.000 0.639 159 G HN 2.298 nan 8.290 nan 0.000 0.514 160 A N 0.623 123.291 122.820 -0.254 0.000 2.546 160 A HA 0.494 4.814 4.320 0.000 0.000 0.243 160 A C 1.217 178.719 177.584 -0.136 0.000 1.063 160 A CA 1.310 53.261 52.037 -0.143 0.000 0.757 160 A CB 0.074 19.021 19.000 -0.089 0.000 0.991 160 A HN 0.558 nan 8.150 nan 0.000 0.503 161 E N 1.172 121.318 120.200 -0.090 0.000 2.267 161 E HA -0.197 4.153 4.350 0.000 0.000 0.197 161 E C 0.954 177.526 176.600 -0.047 0.000 0.998 161 E CA 0.968 57.331 56.400 -0.062 0.000 0.830 161 E CB 0.046 29.726 29.700 -0.034 0.000 0.751 161 E HN 0.824 nan 8.360 nan 0.000 0.491 162 Q N 1.237 121.010 119.800 -0.045 0.000 2.664 162 Q HA 0.236 4.576 4.340 0.000 0.000 0.223 162 Q C -0.965 175.015 176.000 -0.033 0.000 1.298 162 Q CA -0.612 55.172 55.803 -0.031 0.000 0.965 162 Q CB 0.330 29.053 28.738 -0.025 0.000 1.510 162 Q HN 0.080 nan 8.270 nan 0.000 0.567 163 A N 4.772 127.576 122.820 -0.028 0.000 2.524 163 A HA -0.008 4.312 4.320 0.000 0.000 0.271 163 A C 0.131 177.711 177.584 -0.007 0.000 1.097 163 A CA 0.297 52.322 52.037 -0.020 0.000 0.791 163 A CB 0.076 19.072 19.000 -0.006 0.000 1.028 163 A HN 0.848 nan 8.150 nan 0.000 0.518 164 R N 0.894 121.392 120.500 -0.004 0.000 2.271 164 R HA 0.700 5.040 4.340 0.000 0.000 0.175 164 R C -0.133 176.183 176.300 0.026 0.000 1.055 164 R CA 0.301 56.407 56.100 0.009 0.000 1.336 164 R CB 0.236 30.543 30.300 0.012 0.000 1.733 164 R HN 0.689 nan 8.270 nan 0.000 0.565 165 T N 0.649 115.228 114.554 0.042 0.000 3.952 165 T HA 0.023 4.373 4.350 0.000 0.000 0.221 165 T C -1.912 172.844 174.700 0.093 0.000 0.568 165 T CA -0.426 61.713 62.100 0.065 0.000 0.883 165 T CB 0.224 69.125 68.868 0.054 0.000 1.313 165 T HN 0.365 nan 8.240 nan 0.000 0.492 166 E N 3.036 123.297 120.200 0.102 0.000 2.180 166 E HA 0.430 4.780 4.350 0.000 0.000 0.283 166 E C 0.339 177.049 176.600 0.184 0.000 1.061 166 E CA -0.392 56.086 56.400 0.131 0.000 0.861 166 E CB 0.403 30.160 29.700 0.095 0.000 1.056 166 E HN 0.638 nan 8.360 nan 0.000 0.407 167 W N 4.751 126.053 121.300 0.004 0.000 1.086 167 W HA 0.319 4.979 4.660 0.000 0.000 0.370 167 W C -0.150 176.371 176.519 0.002 0.000 0.749 167 W CA 1.327 58.668 57.345 -0.006 0.000 0.948 167 W CB -0.364 29.085 29.460 -0.019 0.000 1.489 167 W HN 0.651 nan 8.180 nan 0.000 0.614 168 A N 0.101 122.596 122.820 -0.541 0.000 2.412 168 A HA 0.389 4.709 4.320 0.000 0.000 0.676 168 A C -0.527 176.504 177.584 -0.922 0.000 0.183 168 A CA 0.008 51.632 52.037 -0.689 0.000 0.107 168 A CB -1.934 16.927 19.000 -0.231 0.000 3.914 168 A HN 1.772 nan 8.150 nan 0.000 0.540 169 A N 2.228 124.395 122.820 -1.089 0.000 2.593 169 A HA 0.981 5.302 4.320 0.000 0.000 0.290 169 A C -0.462 176.910 177.584 -0.354 0.000 1.126 169 A CA 0.253 51.901 52.037 -0.649 0.000 0.695 169 A CB 1.522 20.110 19.000 -0.686 0.000 1.290 169 A HN 1.852 nan 8.150 nan 0.000 0.414 170 Q N -0.645 119.053 119.800 -0.170 0.000 2.391 170 Q HA 0.517 4.857 4.340 0.000 0.000 0.279 170 Q C 0.306 176.305 176.000 -0.002 0.000 1.028 170 Q CA 0.352 56.115 55.803 -0.067 0.000 0.836 170 Q CB 2.040 30.747 28.738 -0.051 0.000 1.414 170 Q HN 2.526 nan 8.270 nan 0.000 0.397 171 G N 2.522 111.339 108.800 0.028 0.000 2.728 171 G HA2 -0.210 3.750 3.960 0.000 0.000 0.269 171 G HA3 -0.210 3.750 3.960 0.000 0.000 0.269 171 G C -0.747 174.196 174.900 0.072 0.000 1.334 171 G CA -0.071 45.069 45.100 0.068 0.000 0.974 171 G HN 0.560 nan 8.290 nan 0.000 0.550 172 R N -0.963 119.591 120.500 0.090 0.000 2.604 172 R HA 0.566 4.906 4.340 0.000 0.000 0.270 172 R C -1.459 174.767 176.300 -0.124 0.000 1.052 172 R CA -0.241 55.854 56.100 -0.009 0.000 0.902 172 R CB 2.387 32.678 30.300 -0.015 0.000 1.233 172 R HN 0.886 nan 8.270 nan 0.000 0.455 173 V N 2.289 122.086 119.914 -0.194 0.000 3.317 173 V HA 0.172 4.293 4.120 0.000 0.000 0.363 173 V C -2.493 173.503 176.094 -0.163 0.000 1.205 173 V CA -1.026 61.166 62.300 -0.181 0.000 1.598 173 V CB 1.291 33.118 31.823 0.007 0.000 0.958 173 V HN 0.597 nan 8.190 nan 0.000 0.534 174 P HA 0.265 nan 4.420 nan 0.000 0.268 174 P C 0.726 178.004 177.300 -0.037 0.000 1.485 174 P CA -0.074 62.961 63.100 -0.109 0.000 1.102 174 P CB 0.689 32.317 31.700 -0.119 0.000 1.501 175 L N 1.487 122.687 121.223 -0.038 0.000 2.622 175 L HA -0.086 4.255 4.340 0.000 0.000 0.233 175 L C 1.924 178.771 176.870 -0.037 0.000 1.156 175 L CA 1.366 56.191 54.840 -0.025 0.000 0.866 175 L CB -1.045 40.960 42.059 -0.090 0.000 0.980 175 L HN 0.496 nan 8.230 nan 0.000 0.448 176 H N -1.582 117.546 119.070 0.097 0.000 2.520 176 H HA 0.215 4.771 4.556 0.000 0.000 0.279 176 H C 0.394 175.835 175.328 0.187 0.000 0.990 176 H CA 0.380 56.506 56.048 0.130 0.000 1.288 176 H CB 0.212 30.000 29.762 0.044 0.000 1.446 176 H HN 0.180 nan 8.280 nan 0.000 0.538 177 T N 3.873 118.556 114.554 0.215 0.000 2.761 177 T HA 0.059 4.409 4.350 0.000 0.000 0.296 177 T C 1.631 176.399 174.700 0.112 0.000 0.934 177 T CA -0.325 61.858 62.100 0.137 0.000 1.091 177 T CB 1.179 70.090 68.868 0.072 0.000 0.896 177 T HN -0.000 nan 8.240 nan 0.000 0.515 178 L N 3.047 124.303 121.223 0.055 0.000 1.993 178 L HA 0.023 4.363 4.340 0.000 0.000 0.206 178 L C 1.901 178.770 176.870 -0.002 0.000 1.074 178 L CA 1.553 56.358 54.840 -0.059 0.000 0.746 178 L CB -0.854 41.112 42.059 -0.154 0.000 0.896 178 L HN 0.720 nan 8.230 nan 0.000 0.435 179 R N 0.530 121.044 120.500 0.024 0.000 2.630 179 R HA 0.266 4.607 4.340 0.000 0.000 0.286 179 R C 0.303 176.676 176.300 0.122 0.000 1.391 179 R CA 0.724 56.856 56.100 0.052 0.000 1.027 179 R CB -0.187 30.141 30.300 0.046 0.000 1.099 179 R HN 0.262 nan 8.270 nan 0.000 0.525 180 A N 3.047 125.963 122.820 0.160 0.000 1.586 180 A HA 0.017 4.338 4.320 0.000 0.000 0.194 180 A C 0.051 177.817 177.584 0.303 0.000 1.991 180 A CA 0.098 52.347 52.037 0.353 0.000 1.590 180 A CB -0.115 19.150 19.000 0.443 0.000 1.564 180 A HN 0.722 nan 8.150 nan 0.000 0.295 181 N N -0.437 118.379 118.700 0.194 0.000 2.568 181 N HA -0.129 4.611 4.740 0.000 0.000 0.285 181 N C -0.905 174.732 175.510 0.212 0.000 1.602 181 N CA 1.048 54.178 53.050 0.132 0.000 1.043 181 N CB -1.044 37.477 38.487 0.057 0.000 0.920 181 N HN 0.597 nan 8.380 nan 0.000 0.467 182 I N 1.382 122.073 120.570 0.203 0.000 2.447 182 I HA 0.259 4.429 4.170 0.000 0.000 0.287 182 I C -0.131 176.070 176.117 0.140 0.000 1.023 182 I CA -0.988 60.458 61.300 0.243 0.000 1.083 182 I CB 1.615 39.781 38.000 0.278 0.000 1.245 182 I HN 0.444 nan 8.210 nan 0.000 0.434 183 D N 5.296 125.767 120.400 0.118 0.000 2.383 183 D HA 0.083 4.723 4.640 0.000 0.000 0.252 183 D C -1.266 175.071 176.300 0.062 0.000 1.166 183 D CA 0.486 54.530 54.000 0.074 0.000 0.879 183 D CB 0.617 41.447 40.800 0.050 0.000 1.164 183 D HN 0.321 nan 8.370 nan 0.000 0.462 184 Y N 2.563 122.806 120.300 -0.095 0.000 2.393 184 Y HA 0.628 5.178 4.550 0.000 0.000 0.341 184 Y C -0.168 175.701 175.900 -0.051 0.000 0.988 184 Y CA -0.662 57.328 58.100 -0.185 0.000 1.078 184 Y CB 1.732 40.064 38.460 -0.213 0.000 1.203 184 Y HN 0.364 nan 8.280 nan 0.000 0.453 185 G N 3.707 111.949 108.800 -0.929 0.000 2.642 185 G HA2 0.581 4.541 3.960 0.000 0.000 0.293 185 G HA3 0.581 4.541 3.960 0.000 0.000 0.293 185 G C -2.486 171.999 174.900 -0.691 0.000 1.341 185 G CA -0.789 43.917 45.100 -0.655 0.000 0.916 185 G HN 0.625 nan 8.290 nan 0.000 0.474 186 F N 0.834 120.507 119.950 -0.461 0.000 3.240 186 F HA 0.678 5.205 4.527 0.000 0.000 0.370 186 F C -0.480 175.260 175.800 -0.100 0.000 1.271 186 F CA -0.997 56.858 58.000 -0.242 0.000 1.224 186 F CB 0.719 39.615 39.000 -0.174 0.000 1.624 186 F HN 0.833 nan 8.300 nan 0.000 0.658 187 A N 5.173 127.688 122.820 -0.509 0.000 2.322 187 A HA 0.899 5.219 4.320 0.000 0.000 0.327 187 A C -1.806 175.432 177.584 -0.577 0.000 1.134 187 A CA -0.706 51.012 52.037 -0.532 0.000 0.831 187 A CB 1.355 20.223 19.000 -0.221 0.000 1.288 187 A HN 0.584 nan 8.150 nan 0.000 0.472 188 L N 1.741 122.712 121.223 -0.420 0.000 2.353 188 L HA 0.479 4.820 4.340 0.000 0.000 0.270 188 L C 0.719 177.520 176.870 -0.115 0.000 1.003 188 L CA -0.186 54.506 54.840 -0.248 0.000 0.862 188 L CB -0.026 41.893 42.059 -0.233 0.000 1.221 188 L HN 0.892 nan 8.230 nan 0.000 0.430 189 A N 4.880 127.673 122.820 -0.045 0.000 2.483 189 A HA 0.484 4.804 4.320 0.000 0.000 0.238 189 A C 0.348 177.928 177.584 -0.007 0.000 1.070 189 A CA -0.024 52.009 52.037 -0.007 0.000 0.770 189 A CB 0.259 19.283 19.000 0.040 0.000 1.008 189 A HN 0.715 nan 8.150 nan 0.000 0.497 190 R N 1.391 121.879 120.500 -0.019 0.000 2.472 190 R HA 0.368 4.708 4.340 0.000 0.000 0.294 190 R C -0.263 175.999 176.300 -0.064 0.000 1.243 190 R CA -0.133 55.948 56.100 -0.032 0.000 1.023 190 R CB 1.507 31.780 30.300 -0.044 0.000 1.157 190 R HN 0.914 nan 8.270 nan 0.000 0.530 191 T N -2.334 112.159 114.554 -0.102 0.000 2.892 191 T HA 0.222 4.572 4.350 0.000 0.000 0.280 191 T C 1.356 175.862 174.700 -0.323 0.000 1.004 191 T CA -0.540 61.399 62.100 -0.269 0.000 0.950 191 T CB 1.227 69.796 68.868 -0.500 0.000 1.309 191 T HN 0.213 nan 8.240 nan 0.000 0.592 192 T N 0.340 114.595 114.554 -0.499 0.000 2.777 192 T HA 0.032 4.382 4.350 0.000 0.000 0.266 192 T C 1.240 175.807 174.700 -0.221 0.000 1.040 192 T CA 1.794 63.701 62.100 -0.321 0.000 1.141 192 T CB -0.597 68.106 68.868 -0.276 0.000 0.868 192 T HN 0.734 nan 8.240 nan 0.000 0.444 193 Y N 1.523 121.828 120.300 0.009 0.000 3.352 193 Y HA 0.668 5.218 4.550 0.000 0.000 0.249 193 Y C 1.785 177.692 175.900 0.013 0.000 0.874 193 Y CA -1.263 56.843 58.100 0.010 0.000 1.090 193 Y CB -1.180 37.287 38.460 0.011 0.000 1.167 193 Y HN 0.065 nan 8.280 nan 0.000 0.495 194 G N -0.040 109.055 108.800 0.493 0.000 2.527 194 G HA2 0.365 4.325 3.960 0.000 0.000 0.279 194 G HA3 0.365 4.325 3.960 0.000 0.000 0.279 194 G C -1.149 173.868 174.900 0.195 0.000 1.374 194 G CA -0.004 45.249 45.100 0.254 0.000 1.053 194 G HN 0.416 nan 8.290 nan 0.000 0.539 195 V N 1.475 121.471 119.914 0.136 0.000 2.383 195 V HA 0.204 4.324 4.120 0.000 0.000 0.264 195 V C 0.224 176.382 176.094 0.106 0.000 1.001 195 V CA -0.739 61.619 62.300 0.097 0.000 0.828 195 V CB 0.531 32.393 31.823 0.065 0.000 1.069 195 V HN 0.409 nan 8.190 nan 0.000 0.451 196 L N 2.215 123.514 121.223 0.126 0.000 2.453 196 L HA 0.343 4.683 4.340 0.000 0.000 0.274 196 L C 0.959 177.901 176.870 0.121 0.000 1.270 196 L CA 1.232 56.145 54.840 0.123 0.000 0.822 196 L CB 0.067 42.204 42.059 0.129 0.000 1.091 196 L HN 0.659 nan 8.230 nan 0.000 0.546 197 G N -0.176 108.718 108.800 0.156 0.000 2.719 197 G HA2 0.601 4.561 3.960 0.000 0.000 0.298 197 G HA3 0.601 4.561 3.960 0.000 0.000 0.298 197 G C -1.260 173.790 174.900 0.251 0.000 1.411 197 G CA -0.330 44.919 45.100 0.249 0.000 0.991 197 G HN 0.525 nan 8.290 nan 0.000 0.509 198 V N -1.242 118.842 119.914 0.283 0.000 2.876 198 V HA 0.816 4.936 4.120 0.000 0.000 0.312 198 V C -0.652 175.667 176.094 0.374 0.000 1.085 198 V CA -1.386 61.060 62.300 0.243 0.000 0.945 198 V CB 1.896 33.789 31.823 0.117 0.000 1.017 198 V HN 0.724 nan 8.190 nan 0.000 0.428 199 K N 2.052 122.641 120.400 0.315 0.000 2.378 199 K HA 0.878 5.198 4.320 0.000 0.000 0.252 199 K C -0.786 176.015 176.600 0.334 0.000 0.931 199 K CA -0.550 55.969 56.287 0.387 0.000 0.794 199 K CB 2.594 35.426 32.500 0.553 0.000 1.181 199 K HN 1.098 nan 8.250 nan 0.000 0.425 200 A N 2.580 125.524 122.820 0.206 0.000 2.331 200 A HA 0.643 4.963 4.320 0.000 0.000 0.320 200 A C -1.662 176.034 177.584 0.188 0.000 1.138 200 A CA -0.556 51.588 52.037 0.178 0.000 0.790 200 A CB 0.444 19.451 19.000 0.011 0.000 1.206 200 A HN 0.644 nan 8.150 nan 0.000 0.470 201 Y N 2.156 122.531 120.300 0.125 0.000 2.349 201 Y HA 0.482 5.032 4.550 0.000 0.000 0.324 201 Y C -0.305 175.665 175.900 0.116 0.000 1.005 201 Y CA -0.664 57.528 58.100 0.153 0.000 1.240 201 Y CB 1.508 40.045 38.460 0.127 0.000 1.117 201 Y HN 0.524 nan 8.280 nan 0.000 0.463 202 I N 4.611 125.309 120.570 0.213 0.000 2.382 202 I HA 0.230 4.400 4.170 0.000 0.000 0.286 202 I C -0.771 175.494 176.117 0.246 0.000 1.002 202 I CA -0.808 60.601 61.300 0.181 0.000 1.135 202 I CB 1.059 39.118 38.000 0.098 0.000 1.288 202 I HN 0.346 nan 8.210 nan 0.000 0.448 203 F N 7.231 127.230 119.950 0.082 0.000 2.384 203 F HA 0.595 5.122 4.527 0.000 0.000 0.338 203 F C -0.364 175.465 175.800 0.049 0.000 1.103 203 F CA -0.186 57.856 58.000 0.071 0.000 1.157 203 F CB 0.852 39.896 39.000 0.074 0.000 1.167 203 F HN 0.317 nan 8.300 nan 0.000 0.529 204 L N 2.913 123.796 121.223 -0.567 0.000 2.960 204 L HA 0.555 4.895 4.340 0.000 0.000 0.214 204 L C 1.344 177.796 176.870 -0.697 0.000 1.481 204 L CA -0.150 54.390 54.840 -0.499 0.000 2.561 204 L CB -0.768 41.174 42.059 -0.195 0.000 2.413 204 L HN 0.671 nan 8.230 nan 0.000 0.875 205 G N -1.123 107.448 108.800 -0.382 0.000 2.735 205 G HA2 0.407 4.367 3.960 0.000 0.000 0.192 205 G HA3 0.407 4.367 3.960 0.000 0.000 0.192 205 G C -0.438 174.339 174.900 -0.205 0.000 1.547 205 G CA 0.384 45.328 45.100 -0.261 0.000 1.080 205 G HN 0.515 nan 8.290 nan 0.000 0.569 206 E N -3.878 116.291 120.200 -0.052 0.000 1.266 206 E HA 0.151 4.501 4.350 0.000 0.000 0.163 206 E C -0.414 176.207 176.600 0.035 0.000 2.131 206 E CA -0.394 56.033 56.400 0.044 0.000 1.259 206 E CB 0.006 29.761 29.700 0.091 0.000 1.317 206 E HN 0.450 nan 8.360 nan 0.000 0.757 207 V N 0.010 119.952 119.914 0.047 0.000 5.462 207 V HA -0.098 4.023 4.120 0.000 0.000 0.148 207 V C 0.511 176.617 176.094 0.020 0.000 0.736 207 V CA 2.118 64.438 62.300 0.032 0.000 0.557 207 V CB -2.998 28.841 31.823 0.026 0.000 0.162 207 V HN 0.580 nan 8.190 nan 0.000 0.344 208 I N 0.000 120.582 120.570 0.020 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494