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 1u0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GNcYKFFQQK MNWADAERFc SEQAKGGHLV SIKIYSKEKD DATA SEQUENCE FVGDLVTKNI QSSDLYAWIG LRVENKEKQC SSEWSDGSSV SYENVVERTV DATA SEQUENCE KKcFALEKDL GFVLWINLYc AQKNPFVcKS PPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.026 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.810 40.800 0.018 0.000 0.688 2 c N 2.269 120.902 118.600 0.055 0.000 2.698 2 c HA 0.700 5.271 4.570 0.001 0.000 0.309 2 c C -2.184 171.953 174.090 0.078 0.000 1.186 2 c CA -1.098 55.268 56.329 0.062 0.000 1.474 2 c CB 1.888 44.492 42.510 0.157 0.000 2.020 2 c HN 0.446 nan 8.230 nan 0.000 0.474 3 P HA 0.036 nan 4.420 nan 0.000 0.264 3 P C -0.155 177.279 177.300 0.224 0.000 1.183 3 P CA 0.588 63.720 63.100 0.053 0.000 0.763 3 P CB 0.343 31.983 31.700 -0.099 0.000 0.807 4 S N 2.009 117.810 115.700 0.168 0.000 2.953 4 S HA 0.160 4.631 4.470 0.001 0.000 0.348 4 S C 1.578 176.316 174.600 0.230 0.000 1.215 4 S CA 1.115 59.414 58.200 0.164 0.000 1.019 4 S CB -0.607 62.658 63.200 0.108 0.000 0.726 4 S HN 0.977 nan 8.310 nan 0.000 0.503 5 G N 3.239 112.133 108.800 0.158 0.000 3.400 5 G HA2 -0.245 3.716 3.960 0.001 0.000 0.209 5 G HA3 -0.245 3.716 3.960 0.001 0.000 0.209 5 G C -0.231 174.716 174.900 0.079 0.000 1.411 5 G CA -0.201 44.934 45.100 0.058 0.000 0.917 5 G HN 0.646 nan 8.290 nan 0.000 0.570 6 W N 3.367 124.704 121.300 0.060 0.000 2.347 6 W HA 0.551 5.212 4.660 0.001 0.000 0.333 6 W C 0.813 177.432 176.519 0.166 0.000 1.383 6 W CA 0.505 57.922 57.345 0.121 0.000 1.283 6 W CB 0.307 29.838 29.460 0.119 0.000 1.253 6 W HN 0.329 nan 8.180 nan 0.000 0.563 7 S N 1.865 117.824 115.700 0.432 0.000 2.616 7 S HA 0.447 4.918 4.470 0.001 0.000 0.277 7 S C -0.172 174.789 174.600 0.601 0.000 1.234 7 S CA -0.880 57.608 58.200 0.479 0.000 1.028 7 S CB 1.612 65.092 63.200 0.466 0.000 0.988 7 S HN 0.401 nan 8.310 nan 0.000 0.522 8 S N 1.125 117.121 115.700 0.494 0.000 2.475 8 S HA 0.644 5.115 4.470 0.001 0.000 0.298 8 S C -1.611 173.070 174.600 0.134 0.000 1.119 8 S CA -0.529 57.862 58.200 0.318 0.000 1.085 8 S CB 0.460 63.766 63.200 0.178 0.000 1.028 8 S HN 0.643 nan 8.310 nan 0.000 0.489 9 Y N 2.947 123.195 120.300 -0.086 0.000 2.330 9 Y HA 0.290 4.841 4.550 0.002 0.000 0.324 9 Y C -0.309 175.557 175.900 -0.057 0.000 1.093 9 Y CA -0.471 57.411 58.100 -0.363 0.000 1.103 9 Y CB 0.946 38.688 38.460 -1.198 0.000 1.183 9 Y HN 0.817 nan 8.280 nan 0.000 0.433 10 E N 3.959 123.742 120.200 -0.695 0.000 2.269 10 E HA -0.233 4.118 4.350 0.001 0.000 0.223 10 E C 0.834 177.337 176.600 -0.161 0.000 1.244 10 E CA 1.495 57.644 56.400 -0.420 0.000 0.713 10 E CB -1.496 27.952 29.700 -0.421 0.000 1.178 10 E HN 1.328 nan 8.360 nan 0.000 0.370 11 G N 0.433 109.163 108.800 -0.117 0.000 2.225 11 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 11 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 11 G C -0.053 174.818 174.900 -0.048 0.000 1.060 11 G CA 0.384 45.447 45.100 -0.062 0.000 0.833 11 G HN 0.372 nan 8.290 nan 0.000 0.498 12 N N -1.478 117.200 118.700 -0.037 0.000 2.494 12 N HA 0.514 5.254 4.740 0.001 0.000 0.270 12 N C -0.845 174.609 175.510 -0.093 0.000 1.285 12 N CA -0.197 52.787 53.050 -0.111 0.000 0.812 12 N CB 1.881 40.245 38.487 -0.205 0.000 1.557 12 N HN 0.147 nan 8.380 nan 0.000 0.487 13 c N 1.962 120.492 118.600 -0.116 0.000 2.281 13 c HA 0.553 5.124 4.570 0.001 0.000 0.323 13 c C -0.462 173.820 174.090 0.320 0.000 1.270 13 c CA -0.818 55.604 56.329 0.156 0.000 1.559 13 c CB -1.631 40.966 42.510 0.145 0.000 2.239 13 c HN 0.557 nan 8.230 nan 0.000 0.488 14 Y N 1.340 121.990 120.300 0.583 0.000 2.496 14 Y HA 0.704 5.255 4.550 0.001 0.000 0.331 14 Y C 0.305 176.361 175.900 0.260 0.000 1.140 14 Y CA -0.652 57.752 58.100 0.508 0.000 1.166 14 Y CB 1.205 39.974 38.460 0.516 0.000 1.249 14 Y HN 0.580 nan 8.280 nan 0.000 0.479 15 K N 1.757 122.214 120.400 0.095 0.000 2.557 15 K HA 0.384 4.704 4.320 0.001 0.000 0.261 15 K C -2.197 174.244 176.600 -0.266 0.000 0.932 15 K CA -0.689 55.361 56.287 -0.395 0.000 0.829 15 K CB 1.598 33.244 32.500 -1.423 0.000 1.358 15 K HN 0.549 nan 8.250 nan 0.000 0.430 16 F N 4.177 123.821 119.950 -0.511 0.000 2.404 16 F HA 0.584 5.112 4.527 0.001 0.000 0.339 16 F C -1.576 173.756 175.800 -0.780 0.000 1.105 16 F CA -0.607 57.127 58.000 -0.443 0.000 1.087 16 F CB 0.637 39.425 39.000 -0.352 0.000 1.143 16 F HN 0.357 nan 8.300 nan 0.000 0.491 17 F N 5.350 124.276 119.950 -1.706 0.000 2.460 17 F HA 0.316 4.844 4.527 0.001 0.000 0.341 17 F C 0.998 175.649 175.800 -1.915 0.000 1.130 17 F CA -0.609 56.384 58.000 -1.679 0.000 0.962 17 F CB 1.761 39.712 39.000 -1.748 0.000 1.171 17 F HN 0.473 nan 8.300 nan 0.000 0.436 18 Q N 1.186 120.271 119.800 -1.192 0.000 2.167 18 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 18 Q C 0.923 176.705 176.000 -0.363 0.000 0.970 18 Q CA 0.714 56.159 55.803 -0.596 0.000 0.855 18 Q CB -0.054 28.549 28.738 -0.225 0.000 0.911 18 Q HN 0.704 nan 8.270 nan 0.000 0.438 19 Q N 2.407 121.989 119.800 -0.362 0.000 2.436 19 Q HA -0.093 4.248 4.340 0.001 0.000 0.292 19 Q C -0.979 174.981 176.000 -0.067 0.000 1.229 19 Q CA 0.367 56.051 55.803 -0.198 0.000 1.008 19 Q CB 0.006 28.602 28.738 -0.237 0.000 1.220 19 Q HN 0.009 nan 8.270 nan 0.000 0.432 20 K N 4.758 125.163 120.400 0.007 0.000 2.412 20 K HA 0.168 4.489 4.320 0.001 0.000 0.284 20 K C -0.241 176.450 176.600 0.152 0.000 1.046 20 K CA 0.582 56.937 56.287 0.114 0.000 0.999 20 K CB 0.548 33.100 32.500 0.087 0.000 0.941 20 K HN 0.555 nan 8.250 nan 0.000 0.474 21 M N 1.465 121.214 119.600 0.248 0.000 2.744 21 M HA 0.209 4.690 4.480 0.001 0.000 0.283 21 M C -0.432 176.012 176.300 0.239 0.000 1.275 21 M CA -1.193 54.194 55.300 0.146 0.000 0.796 21 M CB 1.881 34.478 32.600 -0.004 0.000 1.739 21 M HN 0.594 nan 8.290 nan 0.000 0.454 22 N N -0.916 117.829 118.700 0.075 0.000 2.405 22 N HA 0.194 4.935 4.740 0.001 0.000 0.269 22 N C 0.059 175.376 175.510 -0.321 0.000 1.249 22 N CA -0.642 52.431 53.050 0.039 0.000 0.974 22 N CB 0.470 38.933 38.487 -0.041 0.000 1.204 22 N HN 0.759 nan 8.380 nan 0.000 0.565 23 W N 0.200 120.973 121.300 -0.879 0.000 2.329 23 W HA -0.126 4.535 4.660 0.001 0.000 0.324 23 W C 2.346 178.502 176.519 -0.606 0.000 1.222 23 W CA 2.862 59.516 57.345 -1.152 0.000 1.270 23 W CB -0.862 27.897 29.460 -1.169 0.000 1.167 23 W HN 0.690 nan 8.180 nan 0.000 0.467 24 A N -0.214 122.463 122.820 -0.239 0.000 1.940 24 A HA -0.238 4.083 4.320 0.001 0.000 0.219 24 A C 1.617 178.985 177.584 -0.360 0.000 1.176 24 A CA 2.309 54.177 52.037 -0.281 0.000 0.631 24 A CB -1.065 17.902 19.000 -0.055 0.000 0.814 24 A HN 0.366 nan 8.150 nan 0.000 0.446 25 D N -0.319 119.898 120.400 -0.304 0.000 2.144 25 D HA 0.032 4.673 4.640 0.001 0.000 0.200 25 D C 2.148 178.220 176.300 -0.381 0.000 0.978 25 D CA 1.405 55.254 54.000 -0.252 0.000 0.833 25 D CB -0.197 40.507 40.800 -0.161 0.000 0.961 25 D HN 0.423 nan 8.370 nan 0.000 0.470 26 A N 0.321 122.764 122.820 -0.629 0.000 2.014 26 A HA -0.106 4.215 4.320 0.001 0.000 0.218 26 A C 2.035 179.106 177.584 -0.854 0.000 1.163 26 A CA 1.478 52.854 52.037 -1.101 0.000 0.652 26 A CB -0.339 17.820 19.000 -1.401 0.000 0.808 26 A HN 0.161 nan 8.150 nan 0.000 0.449 27 E N 0.386 120.137 120.200 -0.748 0.000 2.046 27 E HA -0.147 4.203 4.350 0.001 0.000 0.190 27 E C 2.107 178.496 176.600 -0.352 0.000 0.982 27 E CA 1.433 57.473 56.400 -0.601 0.000 0.800 27 E CB -0.325 28.882 29.700 -0.821 0.000 0.756 27 E HN 0.514 nan 8.360 nan 0.000 0.449 28 R N -0.939 119.383 120.500 -0.296 0.000 2.080 28 R HA -0.150 4.191 4.340 0.001 0.000 0.236 28 R C 2.269 178.473 176.300 -0.160 0.000 1.137 28 R CA 1.659 57.645 56.100 -0.190 0.000 0.943 28 R CB -0.667 29.547 30.300 -0.142 0.000 0.846 28 R HN 0.324 nan 8.270 nan 0.000 0.431 29 F N 0.439 120.206 119.950 -0.305 0.000 2.236 29 F HA -0.294 4.234 4.527 0.002 0.000 0.302 29 F C 1.998 177.648 175.800 -0.250 0.000 1.073 29 F CA 1.315 59.153 58.000 -0.270 0.000 1.336 29 F CB -0.106 38.701 39.000 -0.321 0.000 1.040 29 F HN 0.127 nan 8.300 nan 0.000 0.507 30 c N -0.609 117.937 118.600 -0.090 0.000 2.492 30 c HA -0.004 4.567 4.570 0.001 0.000 0.279 30 c C 2.395 176.404 174.090 -0.135 0.000 1.335 30 c CA 0.945 57.252 56.329 -0.036 0.000 1.734 30 c CB -1.336 41.172 42.510 -0.003 0.000 2.027 30 c HN 0.561 nan 8.230 nan 0.000 0.496 31 S N 0.222 115.785 115.700 -0.228 0.000 2.767 31 S HA 0.241 4.712 4.470 0.001 0.000 0.253 31 S C 0.291 174.758 174.600 -0.222 0.000 1.082 31 S CA 0.141 58.172 58.200 -0.283 0.000 1.148 31 S CB -0.725 62.291 63.200 -0.307 0.000 0.808 31 S HN 0.743 nan 8.310 nan 0.000 0.466 32 E N -0.710 119.353 120.200 -0.228 0.000 2.614 32 E HA 0.093 4.443 4.350 0.001 0.000 0.192 32 E C 0.703 177.153 176.600 -0.252 0.000 0.930 32 E CA -0.090 56.166 56.400 -0.239 0.000 1.346 32 E CB 0.225 29.758 29.700 -0.280 0.000 1.252 32 E HN 0.266 nan 8.360 nan 0.000 0.647 33 Q N -0.104 119.579 119.800 -0.195 0.000 2.319 33 Q HA 0.377 4.718 4.340 0.001 0.000 0.209 33 Q C 0.125 176.095 176.000 -0.050 0.000 0.884 33 Q CA 0.289 56.069 55.803 -0.038 0.000 0.938 33 Q CB 2.010 30.897 28.738 0.248 0.000 1.098 33 Q HN 0.173 nan 8.270 nan 0.000 0.517 34 A N 0.496 123.221 122.820 -0.159 0.000 2.549 34 A HA 0.328 4.649 4.320 0.001 0.000 0.291 34 A C -1.377 176.077 177.584 -0.216 0.000 1.034 34 A CA -0.833 51.048 52.037 -0.260 0.000 0.655 34 A CB 0.821 19.519 19.000 -0.503 0.000 1.299 34 A HN -0.011 nan 8.150 nan 0.000 0.427 35 K N 0.930 121.210 120.400 -0.199 0.000 2.349 35 K HA 0.434 4.755 4.320 0.001 0.000 0.289 35 K C 0.719 177.227 176.600 -0.154 0.000 1.064 35 K CA 1.008 57.201 56.287 -0.157 0.000 0.947 35 K CB 0.062 32.488 32.500 -0.124 0.000 1.007 35 K HN 2.414 nan 8.250 nan 0.000 0.478 36 G N 2.889 111.595 108.800 -0.158 0.000 2.326 36 G HA2 -0.184 3.777 3.960 0.001 0.000 0.286 36 G HA3 -0.184 3.777 3.960 0.001 0.000 0.286 36 G C 0.014 174.820 174.900 -0.157 0.000 1.096 36 G CA -0.111 44.918 45.100 -0.119 0.000 1.003 36 G HN 0.940 nan 8.290 nan 0.000 0.503 37 G N -0.520 108.067 108.800 -0.356 0.000 2.524 37 G HA2 0.828 4.789 3.960 0.001 0.000 0.310 37 G HA3 0.828 4.789 3.960 0.001 0.000 0.310 37 G C -0.575 174.006 174.900 -0.533 0.000 1.279 37 G CA -0.510 44.450 45.100 -0.233 0.000 0.974 37 G HN 0.569 nan 8.290 nan 0.000 0.484 38 H N 0.037 119.132 119.070 0.042 0.000 3.110 38 H HA 0.328 4.884 4.556 0.001 0.000 0.277 38 H C -0.596 174.748 175.328 0.027 0.000 1.571 38 H CA -0.852 55.184 56.048 -0.021 0.000 1.206 38 H CB 1.103 30.836 29.762 -0.049 0.000 1.852 38 H HN 0.281 nan 8.280 nan 0.000 0.629 39 L N 1.867 123.145 121.223 0.092 0.000 2.455 39 L HA 0.032 4.373 4.340 0.001 0.000 0.272 39 L C 1.036 178.028 176.870 0.203 0.000 1.174 39 L CA -0.091 54.801 54.840 0.087 0.000 0.869 39 L CB 0.483 42.495 42.059 -0.077 0.000 1.130 39 L HN 0.240 nan 8.230 nan 0.000 0.474 40 V N 3.721 123.813 119.914 0.295 0.000 3.103 40 V HA -0.073 4.048 4.120 0.001 0.000 0.292 40 V C 0.509 176.751 176.094 0.246 0.000 1.269 40 V CA 0.595 63.106 62.300 0.351 0.000 1.370 40 V CB 1.177 33.262 31.823 0.437 0.000 0.945 40 V HN 0.974 nan 8.190 nan 0.000 0.521 41 S N 6.650 122.505 115.700 0.259 0.000 2.532 41 S HA 0.735 5.206 4.470 0.001 0.000 0.299 41 S C -0.961 173.766 174.600 0.211 0.000 1.105 41 S CA -0.867 57.428 58.200 0.158 0.000 1.018 41 S CB 1.399 64.666 63.200 0.112 0.000 1.021 41 S HN 0.625 nan 8.310 nan 0.000 0.483 42 I N 2.091 122.764 120.570 0.171 0.000 2.441 42 I HA 0.409 4.580 4.170 0.001 0.000 0.295 42 I C 0.148 176.451 176.117 0.309 0.000 0.994 42 I CA -0.852 60.619 61.300 0.284 0.000 1.144 42 I CB 1.839 40.108 38.000 0.447 0.000 1.314 42 I HN 0.550 nan 8.210 nan 0.000 0.445 43 K N 5.190 125.732 120.400 0.237 0.000 2.171 43 K HA 0.112 4.433 4.320 0.001 0.000 0.274 43 K C 1.055 177.714 176.600 0.099 0.000 1.110 43 K CA -0.207 56.179 56.287 0.166 0.000 0.952 43 K CB 0.292 32.877 32.500 0.142 0.000 1.309 43 K HN 0.516 nan 8.250 nan 0.000 0.414 44 I N 3.125 123.723 120.570 0.047 0.000 3.642 44 I HA -0.422 3.749 4.170 0.001 0.000 0.171 44 I C 0.077 175.813 176.117 -0.634 0.000 0.746 44 I CA 2.124 63.116 61.300 -0.514 0.000 1.031 44 I CB -0.208 37.330 38.000 -0.771 0.000 0.825 44 I HN 0.577 nan 8.210 nan 0.000 0.296 45 Y N 0.972 121.245 120.300 -0.045 0.000 2.638 45 Y HA 0.484 5.035 4.550 0.001 0.000 0.367 45 Y C 0.370 176.279 175.900 0.015 0.000 1.001 45 Y CA -0.277 57.797 58.100 -0.044 0.000 1.133 45 Y CB 0.267 38.689 38.460 -0.064 0.000 1.199 45 Y HN 0.210 nan 8.280 nan 0.000 0.642 46 S N -1.166 114.623 115.700 0.148 0.000 2.689 46 S HA 0.394 4.865 4.470 0.001 0.000 0.306 46 S C 0.734 175.410 174.600 0.127 0.000 1.104 46 S CA -1.126 57.160 58.200 0.143 0.000 0.973 46 S CB 2.231 65.523 63.200 0.153 0.000 1.121 46 S HN 0.407 nan 8.310 nan 0.000 0.523 47 K N 0.353 120.840 120.400 0.146 0.000 2.442 47 K HA -0.076 4.245 4.320 0.001 0.000 0.198 47 K C 1.803 178.390 176.600 -0.022 0.000 1.042 47 K CA 0.877 57.237 56.287 0.120 0.000 0.958 47 K CB -0.182 32.445 32.500 0.211 0.000 0.766 47 K HN 0.847 nan 8.250 nan 0.000 0.474 48 E N 1.618 121.809 120.200 -0.014 0.000 2.153 48 E HA -0.236 4.115 4.350 0.001 0.000 0.194 48 E C 1.829 178.338 176.600 -0.151 0.000 0.988 48 E CA 1.332 57.564 56.400 -0.280 0.000 0.811 48 E CB 0.078 29.826 29.700 0.081 0.000 0.746 48 E HN 0.309 nan 8.360 nan 0.000 0.466 49 K N 0.386 120.793 120.400 0.012 0.000 2.057 49 K HA -0.189 4.131 4.320 0.001 0.000 0.207 49 K C 1.577 178.194 176.600 0.028 0.000 1.049 49 K CA 1.802 58.136 56.287 0.079 0.000 0.931 49 K CB -0.147 32.426 32.500 0.122 0.000 0.714 49 K HN 0.017 nan 8.250 nan 0.000 0.440 50 D N 0.189 120.588 120.400 -0.001 0.000 2.144 50 D HA -0.151 4.490 4.640 0.001 0.000 0.199 50 D C 1.713 177.975 176.300 -0.063 0.000 0.984 50 D CA 0.978 54.970 54.000 -0.013 0.000 0.834 50 D CB -0.213 40.592 40.800 0.009 0.000 0.955 50 D HN 0.231 nan 8.370 nan 0.000 0.465 51 F N 1.660 121.421 119.950 -0.316 0.000 2.031 51 F HA -0.218 4.310 4.527 0.001 0.000 0.295 51 F C 2.308 177.932 175.800 -0.293 0.000 1.133 51 F CA 1.182 58.943 58.000 -0.398 0.000 1.188 51 F CB -0.417 38.056 39.000 -0.880 0.000 0.974 51 F HN -0.239 nan 8.300 nan 0.000 0.473 52 V N 0.626 120.450 119.914 -0.151 0.000 2.490 52 V HA -0.201 3.920 4.120 0.001 0.000 0.250 52 V C 2.679 178.714 176.094 -0.099 0.000 1.061 52 V CA 1.659 63.876 62.300 -0.138 0.000 1.064 52 V CB -1.809 30.010 31.823 -0.007 0.000 0.670 52 V HN 0.583 nan 8.190 nan 0.000 0.461 53 G N 0.106 108.883 108.800 -0.038 0.000 2.552 53 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 53 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 53 G C 1.257 176.124 174.900 -0.055 0.000 1.240 53 G CA 1.167 46.282 45.100 0.026 0.000 0.796 53 G HN 0.468 nan 8.290 nan 0.000 0.568 54 D N 0.030 120.354 120.400 -0.127 0.000 2.149 54 D HA -0.091 4.550 4.640 0.001 0.000 0.198 54 D C 2.442 178.577 176.300 -0.275 0.000 0.990 54 D CA 0.105 54.002 54.000 -0.173 0.000 0.839 54 D CB -0.303 40.389 40.800 -0.179 0.000 0.948 54 D HN 0.069 nan 8.370 nan 0.000 0.460 55 L N 0.870 121.855 121.223 -0.396 0.000 2.010 55 L HA -0.210 4.131 4.340 0.001 0.000 0.219 55 L C 2.248 178.892 176.870 -0.376 0.000 1.077 55 L CA 1.580 56.153 54.840 -0.445 0.000 0.773 55 L CB -0.931 40.852 42.059 -0.461 0.000 0.892 55 L HN -0.023 nan 8.230 nan 0.000 0.436 56 V N -0.702 118.984 119.914 -0.380 0.000 2.283 56 V HA -0.240 3.881 4.120 0.001 0.000 0.243 56 V C 2.574 178.289 176.094 -0.631 0.000 1.039 56 V CA 1.883 63.789 62.300 -0.657 0.000 1.016 56 V CB -0.952 30.459 31.823 -0.687 0.000 0.650 56 V HN 0.458 nan 8.190 nan 0.000 0.449 57 T N -0.031 114.335 114.554 -0.314 0.000 2.685 57 T HA -0.303 4.048 4.350 0.001 0.000 0.268 57 T C 1.896 176.465 174.700 -0.218 0.000 1.034 57 T CA 1.998 64.009 62.100 -0.149 0.000 1.149 57 T CB -0.253 68.602 68.868 -0.023 0.000 0.860 57 T HN 0.486 nan 8.240 nan 0.000 0.449 58 K N 0.539 120.791 120.400 -0.247 0.000 1.991 58 K HA -0.019 4.302 4.320 0.001 0.000 0.207 58 K C 2.410 178.856 176.600 -0.257 0.000 1.045 58 K CA 1.439 57.599 56.287 -0.211 0.000 0.937 58 K CB -0.186 32.200 32.500 -0.189 0.000 0.720 58 K HN 0.190 nan 8.250 nan 0.000 0.438 59 N N 0.831 119.313 118.700 -0.364 0.000 2.062 59 N HA -0.082 4.659 4.740 0.001 0.000 0.191 59 N C 0.778 175.976 175.510 -0.519 0.000 1.042 59 N CA 0.446 53.271 53.050 -0.374 0.000 0.845 59 N CB -0.230 38.064 38.487 -0.323 0.000 1.024 59 N HN 0.063 nan 8.380 nan 0.000 0.424 60 I N 1.833 121.745 120.570 -1.096 0.000 3.003 60 I HA -0.115 4.056 4.170 0.001 0.000 0.294 60 I C -0.036 175.873 176.117 -0.346 0.000 1.237 60 I CA 0.700 61.480 61.300 -0.866 0.000 1.417 60 I CB -0.022 37.356 38.000 -1.037 0.000 1.340 60 I HN 0.444 nan 8.210 nan 0.000 0.594 61 Q N 4.395 124.101 119.800 -0.156 0.000 2.590 61 Q HA 0.558 4.899 4.340 0.001 0.000 0.295 61 Q C -0.164 175.817 176.000 -0.031 0.000 0.973 61 Q CA -0.772 54.982 55.803 -0.081 0.000 0.768 61 Q CB 1.749 30.450 28.738 -0.063 0.000 1.479 61 Q HN 0.721 nan 8.270 nan 0.000 0.419 62 S N 0.438 116.126 115.700 -0.021 0.000 4.122 62 S HA -0.216 4.255 4.470 0.001 0.000 0.626 62 S C -0.105 174.496 174.600 0.002 0.000 1.919 62 S CA 1.213 59.408 58.200 -0.008 0.000 4.206 62 S CB -1.689 61.510 63.200 -0.001 0.000 0.206 62 S HN 1.424 nan 8.310 nan 0.000 0.522 63 S N 1.640 117.346 115.700 0.010 0.000 2.235 63 S HA 0.601 5.071 4.470 0.001 0.000 0.152 63 S C -1.673 172.943 174.600 0.027 0.000 1.649 63 S CA -0.653 57.554 58.200 0.012 0.000 1.277 63 S CB 0.654 63.852 63.200 -0.003 0.000 1.299 63 S HN 0.410 nan 8.310 nan 0.000 0.388 64 D N 1.628 122.065 120.400 0.061 0.000 2.177 64 D HA 0.445 5.086 4.640 0.001 0.000 0.247 64 D C 1.161 177.529 176.300 0.113 0.000 1.063 64 D CA -0.604 53.446 54.000 0.083 0.000 0.867 64 D CB 1.514 42.364 40.800 0.084 0.000 1.168 64 D HN 0.304 nan 8.370 nan 0.000 0.445 65 L N 1.293 122.510 121.223 -0.010 0.000 2.168 65 L HA 0.076 4.416 4.340 0.001 0.000 0.203 65 L C 0.082 176.724 176.870 -0.380 0.000 1.078 65 L CA 0.673 55.318 54.840 -0.325 0.000 0.780 65 L CB -0.079 41.602 42.059 -0.630 0.000 0.939 65 L HN 0.377 nan 8.230 nan 0.000 0.451 66 Y N -0.887 119.490 120.300 0.128 0.000 2.598 66 Y HA 0.722 5.273 4.550 0.001 0.000 0.340 66 Y C -0.154 175.771 175.900 0.042 0.000 1.038 66 Y CA -1.293 56.865 58.100 0.097 0.000 1.100 66 Y CB 1.486 39.843 38.460 -0.172 0.000 1.281 66 Y HN -0.203 nan 8.280 nan 0.000 0.488 67 A N 0.778 123.734 122.820 0.227 0.000 2.429 67 A HA 0.513 4.834 4.320 0.001 0.000 0.289 67 A C -1.760 175.969 177.584 0.242 0.000 1.043 67 A CA -0.845 51.284 52.037 0.153 0.000 0.722 67 A CB 0.237 19.307 19.000 0.116 0.000 1.243 67 A HN 0.817 nan 8.150 nan 0.000 0.415 68 W N 2.431 123.926 121.300 0.324 0.000 2.170 68 W HA 0.455 5.115 4.660 0.001 0.000 0.342 68 W C 0.615 177.289 176.519 0.258 0.000 1.294 68 W CA 0.025 57.547 57.345 0.296 0.000 1.246 68 W CB 0.541 30.136 29.460 0.225 0.000 1.156 68 W HN 0.681 nan 8.180 nan 0.000 0.572 69 I N -0.855 120.056 120.570 0.569 0.000 3.145 69 I HA 0.720 4.891 4.170 0.001 0.000 0.313 69 I C 0.824 177.164 176.117 0.372 0.000 1.122 69 I CA -1.441 60.059 61.300 0.335 0.000 0.987 69 I CB 1.699 39.781 38.000 0.136 0.000 1.236 69 I HN 0.506 nan 8.210 nan 0.000 0.453 70 G N 2.239 111.171 108.800 0.221 0.000 3.375 70 G HA2 0.354 4.315 3.960 0.001 0.000 0.247 70 G HA3 0.354 4.315 3.960 0.001 0.000 0.247 70 G C -0.454 174.607 174.900 0.268 0.000 1.343 70 G CA 0.197 45.447 45.100 0.250 0.000 1.368 70 G HN 0.420 nan 8.290 nan 0.000 0.549 71 L N 0.503 121.854 121.223 0.213 0.000 2.385 71 L HA 0.812 5.153 4.340 0.001 0.000 0.273 71 L C -0.175 176.634 176.870 -0.102 0.000 0.990 71 L CA -1.151 53.643 54.840 -0.077 0.000 0.821 71 L CB 1.559 43.349 42.059 -0.449 0.000 1.279 71 L HN 0.389 nan 8.230 nan 0.000 0.412 72 R N 3.115 123.484 120.500 -0.218 0.000 2.817 72 R HA 0.753 5.093 4.340 0.001 0.000 0.268 72 R C -1.702 174.516 176.300 -0.136 0.000 1.027 72 R CA -1.028 54.907 56.100 -0.275 0.000 0.928 72 R CB 1.304 31.100 30.300 -0.839 0.000 1.228 72 R HN 0.283 nan 8.270 nan 0.000 0.469 73 V N 2.519 122.399 119.914 -0.056 0.000 2.470 73 V HA -0.008 4.113 4.120 0.001 0.000 0.276 73 V C 1.363 177.405 176.094 -0.087 0.000 1.040 73 V CA 0.136 62.423 62.300 -0.021 0.000 1.008 73 V CB 1.087 32.912 31.823 0.004 0.000 0.990 73 V HN 0.903 nan 8.190 nan 0.000 0.477 74 E N 4.286 124.446 120.200 -0.065 0.000 2.208 74 E HA -0.085 4.266 4.350 0.001 0.000 0.193 74 E C 0.630 177.202 176.600 -0.047 0.000 0.988 74 E CA 0.198 56.562 56.400 -0.060 0.000 0.828 74 E CB 0.125 29.799 29.700 -0.043 0.000 0.763 74 E HN 0.783 nan 8.360 nan 0.000 0.478 75 N N 1.082 119.759 118.700 -0.038 0.000 2.353 75 N HA -0.074 4.667 4.740 0.001 0.000 0.248 75 N C 0.570 176.058 175.510 -0.037 0.000 1.240 75 N CA 0.453 53.484 53.050 -0.031 0.000 0.862 75 N CB 0.626 39.098 38.487 -0.026 0.000 1.086 75 N HN 0.005 nan 8.380 nan 0.000 0.453 76 K N 0.848 121.231 120.400 -0.028 0.000 2.334 76 K HA 0.096 4.417 4.320 0.001 0.000 0.195 76 K C -0.091 176.495 176.600 -0.023 0.000 1.045 76 K CA 0.294 56.565 56.287 -0.027 0.000 1.004 76 K CB 0.243 32.731 32.500 -0.019 0.000 0.837 76 K HN 0.521 nan 8.250 nan 0.000 0.510 77 E N 1.151 121.339 120.200 -0.021 0.000 2.428 77 E HA 0.020 4.370 4.350 0.001 0.000 0.257 77 E C 0.471 177.054 176.600 -0.028 0.000 1.197 77 E CA 0.238 56.626 56.400 -0.021 0.000 0.974 77 E CB 0.421 30.106 29.700 -0.023 0.000 0.976 77 E HN -0.041 nan 8.360 nan 0.000 0.463 78 K N -0.015 120.367 120.400 -0.030 0.000 2.366 78 K HA -0.077 4.244 4.320 0.001 0.000 0.198 78 K C 0.092 176.665 176.600 -0.045 0.000 1.044 78 K CA 0.549 56.817 56.287 -0.032 0.000 0.973 78 K CB 0.063 32.546 32.500 -0.028 0.000 0.767 78 K HN 0.449 nan 8.250 nan 0.000 0.475 79 Q N -2.405 117.361 119.800 -0.057 0.000 2.511 79 Q HA 0.261 4.601 4.340 0.001 0.000 0.289 79 Q C -0.387 175.572 176.000 -0.068 0.000 1.021 79 Q CA -0.838 54.923 55.803 -0.070 0.000 0.785 79 Q CB 1.206 29.884 28.738 -0.100 0.000 1.472 79 Q HN -0.052 nan 8.270 nan 0.000 0.411 80 C N -0.009 119.253 119.300 -0.064 0.000 2.884 80 C HA 0.483 4.944 4.460 0.001 0.000 0.287 80 C C 0.603 175.552 174.990 -0.068 0.000 1.310 80 C CA -0.078 58.908 59.018 -0.053 0.000 1.725 80 C CB -0.319 27.405 27.740 -0.028 0.000 2.060 80 C HN 0.701 nan 8.230 nan 0.000 0.618 81 S N 1.705 117.340 115.700 -0.109 0.000 2.422 81 S HA 0.187 4.658 4.470 0.001 0.000 0.283 81 S C 1.214 175.727 174.600 -0.144 0.000 1.163 81 S CA 0.003 58.123 58.200 -0.133 0.000 1.054 81 S CB 0.391 63.471 63.200 -0.200 0.000 0.967 81 S HN 0.650 nan 8.310 nan 0.000 0.499 82 S N 3.650 119.298 115.700 -0.086 0.000 2.593 82 S HA 0.274 4.745 4.470 0.001 0.000 0.217 82 S C 0.098 174.677 174.600 -0.035 0.000 0.966 82 S CA -0.278 57.889 58.200 -0.055 0.000 0.914 82 S CB -0.139 63.050 63.200 -0.018 0.000 0.776 82 S HN 0.788 nan 8.310 nan 0.000 0.523 83 E N -0.356 119.802 120.200 -0.069 0.000 2.343 83 E HA 0.329 4.680 4.350 0.001 0.000 0.278 83 E C -1.496 175.077 176.600 -0.046 0.000 0.910 83 E CA -0.914 55.492 56.400 0.010 0.000 0.757 83 E CB 0.839 30.570 29.700 0.050 0.000 1.218 83 E HN 0.329 nan 8.360 nan 0.000 0.435 84 W N 1.019 122.326 121.300 0.012 0.000 2.030 84 W HA 0.027 4.688 4.660 0.001 0.000 0.360 84 W C 1.904 178.429 176.519 0.010 0.000 1.370 84 W CA 0.183 57.534 57.345 0.010 0.000 1.433 84 W CB 0.332 29.800 29.460 0.014 0.000 1.204 84 W HN 0.609 nan 8.180 nan 0.000 0.649 85 S N -0.455 115.396 115.700 0.252 0.000 2.507 85 S HA -0.213 4.258 4.470 0.001 0.000 0.235 85 S C 0.849 175.527 174.600 0.130 0.000 0.988 85 S CA 1.347 59.633 58.200 0.143 0.000 0.944 85 S CB -0.542 62.730 63.200 0.119 0.000 0.762 85 S HN 0.586 nan 8.310 nan 0.000 0.526 86 D N -0.222 120.278 120.400 0.166 0.000 2.340 86 D HA 0.303 4.944 4.640 0.001 0.000 0.217 86 D C 1.397 177.755 176.300 0.097 0.000 1.081 86 D CA 0.427 54.490 54.000 0.105 0.000 0.842 86 D CB -0.414 40.431 40.800 0.075 0.000 0.934 86 D HN 0.473 nan 8.370 nan 0.000 0.511 87 G N 0.006 108.878 108.800 0.120 0.000 2.253 87 G HA2 -0.302 3.659 3.960 0.001 0.000 0.251 87 G HA3 -0.302 3.659 3.960 0.001 0.000 0.251 87 G C 0.477 175.449 174.900 0.120 0.000 0.998 87 G CA 0.233 45.391 45.100 0.097 0.000 0.621 87 G HN 0.443 nan 8.290 nan 0.000 0.524 88 S N 1.387 117.177 115.700 0.151 0.000 2.558 88 S HA 0.472 4.943 4.470 0.001 0.000 0.288 88 S C 0.867 175.624 174.600 0.261 0.000 1.318 88 S CA 0.385 58.679 58.200 0.157 0.000 1.056 88 S CB 1.252 64.504 63.200 0.087 0.000 0.853 88 S HN 0.746 nan 8.310 nan 0.000 0.505 89 S N 1.473 117.291 115.700 0.198 0.000 2.572 89 S HA 0.180 4.651 4.470 0.001 0.000 0.279 89 S C 0.015 174.806 174.600 0.318 0.000 1.341 89 S CA -0.759 57.558 58.200 0.195 0.000 1.043 89 S CB 0.530 63.804 63.200 0.124 0.000 0.887 89 S HN 0.495 nan 8.310 nan 0.000 0.516 90 V N 3.392 123.438 119.914 0.220 0.000 2.320 90 V HA 0.204 4.325 4.120 0.001 0.000 0.265 90 V C 0.900 177.100 176.094 0.177 0.000 1.048 90 V CA -0.021 62.413 62.300 0.224 0.000 0.865 90 V CB 0.165 31.940 31.823 -0.079 0.000 1.043 90 V HN 1.098 nan 8.190 nan 0.000 0.474 91 S N 4.354 120.205 115.700 0.251 0.000 2.694 91 S HA 0.157 4.628 4.470 0.001 0.000 0.225 91 S C 0.563 175.306 174.600 0.238 0.000 1.012 91 S CA 0.021 58.336 58.200 0.191 0.000 0.896 91 S CB -0.171 63.131 63.200 0.170 0.000 0.838 91 S HN 0.498 nan 8.310 nan 0.000 0.604 92 Y N 4.905 125.292 120.300 0.146 0.000 2.442 92 Y HA 0.473 5.024 4.550 0.001 0.000 0.330 92 Y C -0.143 175.867 175.900 0.184 0.000 1.129 92 Y CA -0.688 57.492 58.100 0.133 0.000 1.365 92 Y CB 0.177 38.703 38.460 0.110 0.000 1.233 92 Y HN 0.618 nan 8.280 nan 0.000 0.529 93 E N 2.162 122.248 120.200 -0.191 0.000 2.445 93 E HA 0.390 4.741 4.350 0.001 0.000 0.279 93 E C -1.709 174.723 176.600 -0.281 0.000 1.018 93 E CA -0.783 55.469 56.400 -0.247 0.000 0.816 93 E CB 1.172 30.819 29.700 -0.087 0.000 1.356 93 E HN 0.447 nan 8.360 nan 0.000 0.462 94 N N -0.361 118.219 118.700 -0.199 0.000 2.217 94 N HA 0.191 4.932 4.740 0.001 0.000 0.239 94 N C -1.182 174.285 175.510 -0.072 0.000 1.330 94 N CA -0.103 52.873 53.050 -0.123 0.000 0.838 94 N CB 1.306 39.714 38.487 -0.131 0.000 1.287 94 N HN 0.290 nan 8.380 nan 0.000 0.498 95 V N 1.711 121.581 119.914 -0.074 0.000 2.839 95 V HA -0.136 3.985 4.120 0.001 0.000 0.296 95 V C 0.630 176.699 176.094 -0.043 0.000 1.239 95 V CA 0.602 62.866 62.300 -0.060 0.000 1.349 95 V CB 0.303 32.090 31.823 -0.061 0.000 0.852 95 V HN -0.033 nan 8.190 nan 0.000 0.504 96 V N 6.784 126.670 119.914 -0.046 0.000 2.364 96 V HA 0.049 4.170 4.120 0.001 0.000 0.252 96 V C 1.508 177.573 176.094 -0.049 0.000 1.075 96 V CA 0.153 62.426 62.300 -0.045 0.000 1.033 96 V CB 0.141 31.931 31.823 -0.055 0.000 1.116 96 V HN 1.020 nan 8.190 nan 0.000 0.488 97 E N 4.197 124.385 120.200 -0.020 0.000 2.370 97 E HA -0.320 4.031 4.350 0.001 0.000 0.205 97 E C 1.919 178.523 176.600 0.007 0.000 1.037 97 E CA 1.532 57.941 56.400 0.015 0.000 0.845 97 E CB -0.032 29.696 29.700 0.046 0.000 0.753 97 E HN 0.809 nan 8.360 nan 0.000 0.507 98 R N 0.526 120.941 120.500 -0.141 0.000 2.300 98 R HA 0.024 4.364 4.340 0.001 0.000 0.199 98 R C 1.889 177.844 176.300 -0.575 0.000 0.920 98 R CA 1.233 57.027 56.100 -0.511 0.000 1.046 98 R CB -0.219 29.813 30.300 -0.445 0.000 0.984 98 R HN 0.044 nan 8.270 nan 0.000 0.493 99 T N -2.177 112.225 114.554 -0.253 0.000 3.081 99 T HA 0.205 4.556 4.350 0.001 0.000 0.250 99 T C 0.561 175.207 174.700 -0.091 0.000 1.100 99 T CA -0.328 61.668 62.100 -0.174 0.000 1.038 99 T CB 0.168 68.969 68.868 -0.113 0.000 0.962 99 T HN -0.021 nan 8.240 nan 0.000 0.516 100 V N 2.829 122.724 119.914 -0.032 0.000 2.409 100 V HA 0.200 4.321 4.120 0.001 0.000 0.270 100 V C 0.122 176.274 176.094 0.097 0.000 1.019 100 V CA -0.030 62.290 62.300 0.034 0.000 1.066 100 V CB -0.405 31.457 31.823 0.066 0.000 1.021 100 V HN 0.439 nan 8.190 nan 0.000 0.476 101 K N 5.194 125.600 120.400 0.010 0.000 2.414 101 K HA 0.412 4.733 4.320 0.001 0.000 0.251 101 K C 0.239 176.774 176.600 -0.107 0.000 1.037 101 K CA -0.345 55.929 56.287 -0.021 0.000 0.980 101 K CB 1.317 33.778 32.500 -0.066 0.000 1.280 101 K HN 0.485 nan 8.250 nan 0.000 0.451 102 K N 0.427 120.749 120.400 -0.130 0.000 2.373 102 K HA 0.159 4.480 4.320 0.001 0.000 0.200 102 K C -0.192 176.254 176.600 -0.257 0.000 1.054 102 K CA -0.047 56.139 56.287 -0.169 0.000 1.065 102 K CB 0.677 33.069 32.500 -0.179 0.000 0.886 102 K HN 0.413 nan 8.250 nan 0.000 0.546 103 c N 1.922 120.334 118.600 -0.314 0.000 2.264 103 c HA 0.446 5.017 4.570 0.001 0.000 0.324 103 c C -0.179 173.930 174.090 0.031 0.000 1.267 103 c CA -1.178 54.910 56.329 -0.403 0.000 1.618 103 c CB -0.994 41.023 42.510 -0.821 0.000 2.278 103 c HN 0.156 nan 8.230 nan 0.000 0.499 104 F N 2.492 122.440 119.950 -0.003 0.000 2.443 104 F HA 0.513 5.041 4.527 0.002 0.000 0.353 104 F C 0.796 176.810 175.800 0.356 0.000 1.101 104 F CA 0.191 58.270 58.000 0.133 0.000 1.226 104 F CB 0.552 39.515 39.000 -0.061 0.000 1.140 104 F HN 0.692 nan 8.300 nan 0.000 0.557 105 A N 3.892 126.950 122.820 0.397 0.000 2.498 105 A HA 0.768 5.089 4.320 0.001 0.000 0.298 105 A C -1.024 176.764 177.584 0.339 0.000 1.075 105 A CA -0.832 51.413 52.037 0.348 0.000 0.714 105 A CB 1.136 20.164 19.000 0.047 0.000 1.299 105 A HN 0.693 nan 8.150 nan 0.000 0.407 106 L N 0.903 122.345 121.223 0.364 0.000 2.453 106 L HA 0.372 4.713 4.340 0.001 0.000 0.261 106 L C 0.329 177.439 176.870 0.399 0.000 1.179 106 L CA -0.138 54.959 54.840 0.428 0.000 0.813 106 L CB 0.752 43.093 42.059 0.470 0.000 1.110 106 L HN 0.751 nan 8.230 nan 0.000 0.466 107 E N 0.862 121.179 120.200 0.195 0.000 2.207 107 E HA 0.163 4.514 4.350 0.001 0.000 0.270 107 E C 0.018 176.165 176.600 -0.754 0.000 0.927 107 E CA -0.642 55.668 56.400 -0.149 0.000 0.799 107 E CB 2.561 32.212 29.700 -0.082 0.000 1.172 107 E HN 0.398 nan 8.360 nan 0.000 0.404 108 K N 1.494 121.146 120.400 -1.246 0.000 2.032 108 K HA -0.125 4.196 4.320 0.001 0.000 0.209 108 K C 0.062 176.141 176.600 -0.869 0.000 1.048 108 K CA 1.109 56.293 56.287 -1.839 0.000 0.927 108 K CB 0.079 31.997 32.500 -0.969 0.000 0.712 108 K HN 0.486 nan 8.250 nan 0.000 0.441 109 D N 1.253 121.354 120.400 -0.497 0.000 2.571 109 D HA -0.109 4.531 4.640 0.001 0.000 0.231 109 D C 0.680 176.846 176.300 -0.224 0.000 1.133 109 D CA 0.740 54.571 54.000 -0.282 0.000 0.862 109 D CB 0.650 41.334 40.800 -0.192 0.000 1.179 109 D HN 0.174 nan 8.370 nan 0.000 0.474 110 L N 1.577 122.707 121.223 -0.154 0.000 4.560 110 L HA -0.211 4.130 4.340 0.001 0.000 0.415 110 L C 1.036 177.853 176.870 -0.088 0.000 1.123 110 L CA 1.274 56.055 54.840 -0.098 0.000 0.991 110 L CB -2.544 39.473 42.059 -0.070 0.000 2.127 110 L HN 0.880 nan 8.230 nan 0.000 0.765 111 G N -0.433 108.287 108.800 -0.134 0.000 2.353 111 G HA2 -0.249 3.712 3.960 0.001 0.000 0.294 111 G HA3 -0.249 3.712 3.960 0.001 0.000 0.294 111 G C 0.346 175.285 174.900 0.065 0.000 1.077 111 G CA -0.077 44.997 45.100 -0.042 0.000 1.098 111 G HN 0.626 nan 8.290 nan 0.000 0.511 112 F N -2.897 117.031 119.950 -0.035 0.000 2.526 112 F HA -0.147 4.381 4.527 0.001 0.000 0.225 112 F C 1.468 177.304 175.800 0.060 0.000 1.031 112 F CA 1.631 59.635 58.000 0.006 0.000 0.915 112 F CB -1.265 37.715 39.000 -0.034 0.000 0.952 112 F HN 0.779 nan 8.300 nan 0.000 0.834 113 V N 1.055 121.068 119.914 0.165 0.000 3.509 113 V HA 0.331 4.452 4.120 0.001 0.000 0.286 113 V C -0.238 175.965 176.094 0.181 0.000 1.618 113 V CA -0.058 62.353 62.300 0.185 0.000 1.088 113 V CB 0.404 32.284 31.823 0.096 0.000 0.909 113 V HN 0.172 nan 8.190 nan 0.000 0.429 114 L N 2.341 123.664 121.223 0.167 0.000 2.257 114 L HA 0.569 4.910 4.340 0.001 0.000 0.290 114 L C -0.396 176.701 176.870 0.379 0.000 1.044 114 L CA -0.394 54.543 54.840 0.163 0.000 0.810 114 L CB 0.758 42.857 42.059 0.068 0.000 1.193 114 L HN 0.225 nan 8.230 nan 0.000 0.425 115 W N 5.483 126.884 121.300 0.168 0.000 2.161 115 W HA 0.554 5.215 4.660 0.001 0.000 0.344 115 W C 0.207 176.851 176.519 0.207 0.000 1.262 115 W CA -0.647 56.843 57.345 0.242 0.000 1.270 115 W CB 0.431 30.077 29.460 0.309 0.000 1.126 115 W HN 0.307 nan 8.180 nan 0.000 0.598 116 I N 2.908 123.725 120.570 0.411 0.000 2.753 116 I HA 0.172 4.343 4.170 0.001 0.000 0.291 116 I C -1.060 174.953 176.117 -0.174 0.000 1.425 116 I CA -0.781 60.602 61.300 0.137 0.000 1.039 116 I CB 1.331 39.435 38.000 0.174 0.000 1.349 116 I HN 0.433 nan 8.210 nan 0.000 0.430 117 N N 8.103 126.514 118.700 -0.481 0.000 2.479 117 N HA 0.561 5.302 4.740 0.001 0.000 0.285 117 N C -1.411 173.932 175.510 -0.278 0.000 1.075 117 N CA -0.407 52.222 53.050 -0.701 0.000 0.967 117 N CB 2.007 39.868 38.487 -1.044 0.000 1.137 117 N HN 0.580 nan 8.380 nan 0.000 0.472 118 L N 0.218 121.366 121.223 -0.124 0.000 2.230 118 L HA 0.408 4.749 4.340 0.001 0.000 0.255 118 L C -0.506 176.444 176.870 0.133 0.000 1.039 118 L CA -1.393 53.436 54.840 -0.019 0.000 0.846 118 L CB 0.773 42.783 42.059 -0.082 0.000 1.419 118 L HN 0.422 nan 8.230 nan 0.000 0.435 119 Y N -0.093 120.221 120.300 0.024 0.000 2.465 119 Y HA 0.026 4.578 4.550 0.002 0.000 0.331 119 Y C 0.953 176.931 175.900 0.130 0.000 1.102 119 Y CA -0.888 57.231 58.100 0.031 0.000 1.358 119 Y CB 0.920 39.393 38.460 0.021 0.000 1.213 119 Y HN 0.558 nan 8.280 nan 0.000 0.525 120 c N 4.058 122.523 118.600 -0.225 0.000 2.422 120 c HA -0.151 4.419 4.570 0.001 0.000 0.279 120 c C 2.621 176.493 174.090 -0.363 0.000 1.305 120 c CA 1.358 57.468 56.329 -0.365 0.000 1.757 120 c CB -1.790 40.487 42.510 -0.387 0.000 1.962 120 c HN 0.982 nan 8.230 nan 0.000 0.499 121 A N -0.330 122.067 122.820 -0.704 0.000 2.172 121 A HA -0.078 4.243 4.320 0.001 0.000 0.216 121 A C 1.160 178.703 177.584 -0.069 0.000 1.154 121 A CA 0.653 52.404 52.037 -0.478 0.000 0.701 121 A CB -0.408 18.130 19.000 -0.770 0.000 0.789 121 A HN 0.770 nan 8.150 nan 0.000 0.465 122 Q N -0.545 119.344 119.800 0.149 0.000 2.428 122 Q HA 0.160 4.500 4.340 0.001 0.000 0.276 122 Q C -0.379 175.862 176.000 0.400 0.000 1.059 122 Q CA 0.303 56.306 55.803 0.334 0.000 0.923 122 Q CB 0.368 29.330 28.738 0.372 0.000 1.283 122 Q HN 0.183 nan 8.270 nan 0.000 0.447 123 K N 2.667 123.228 120.400 0.269 0.000 2.347 123 K HA 0.249 4.570 4.320 0.001 0.000 0.262 123 K C -1.175 175.549 176.600 0.206 0.000 1.052 123 K CA -0.161 56.277 56.287 0.252 0.000 0.946 123 K CB 0.352 32.943 32.500 0.152 0.000 1.220 123 K HN 0.438 nan 8.250 nan 0.000 0.450 124 N N 3.394 122.255 118.700 0.268 0.000 2.321 124 N HA 0.472 5.212 4.740 0.001 0.000 0.290 124 N C -2.777 172.852 175.510 0.198 0.000 1.212 124 N CA -1.637 51.429 53.050 0.027 0.000 0.767 124 N CB 1.849 40.017 38.487 -0.531 0.000 1.494 124 N HN 0.268 nan 8.380 nan 0.000 0.479 125 P HA 0.390 nan 4.420 nan 0.000 0.302 125 P C -0.913 176.578 177.300 0.318 0.000 1.301 125 P CA 0.075 63.226 63.100 0.086 0.000 0.745 125 P CB 0.659 32.350 31.700 -0.015 0.000 1.331 126 F N -4.823 115.146 119.950 0.032 0.000 3.194 126 F HA 0.588 5.116 4.527 0.001 0.000 0.327 126 F C -2.047 173.883 175.800 0.217 0.000 1.141 126 F CA -1.225 56.873 58.000 0.163 0.000 0.862 126 F CB 0.191 39.289 39.000 0.164 0.000 1.447 126 F HN 0.014 nan 8.300 nan 0.000 0.479 127 V N 0.925 121.164 119.914 0.542 0.000 2.638 127 V HA 0.557 4.678 4.120 0.001 0.000 0.306 127 V C -0.744 175.663 176.094 0.522 0.000 1.052 127 V CA -0.729 61.847 62.300 0.461 0.000 0.885 127 V CB 1.493 33.538 31.823 0.370 0.000 0.999 127 V HN 1.072 nan 8.190 nan 0.000 0.424 128 c N 4.091 123.000 118.600 0.516 0.000 2.365 128 c HA 0.752 5.322 4.570 0.001 0.000 0.349 128 c C 0.116 174.526 174.090 0.534 0.000 1.191 128 c CA -0.673 55.942 56.329 0.476 0.000 2.114 128 c CB 1.346 44.154 42.510 0.497 0.000 2.367 128 c HN 0.952 nan 8.230 nan 0.000 0.530 129 K N 1.098 121.787 120.400 0.481 0.000 2.469 129 K HA 0.713 5.034 4.320 0.001 0.000 0.254 129 K C -1.224 175.510 176.600 0.223 0.000 0.939 129 K CA -0.026 56.455 56.287 0.322 0.000 0.812 129 K CB 1.874 34.499 32.500 0.208 0.000 1.301 129 K HN 0.976 nan 8.250 nan 0.000 0.433 130 S N 2.119 117.843 115.700 0.040 0.000 2.580 130 S HA 0.431 4.902 4.470 0.001 0.000 0.281 130 S C -3.108 171.412 174.600 -0.133 0.000 1.129 130 S CA -1.149 57.015 58.200 -0.059 0.000 0.862 130 S CB 1.560 64.654 63.200 -0.177 0.000 1.090 130 S HN 0.469 nan 8.310 nan 0.000 0.451 131 P HA 0.361 nan 4.420 nan 0.000 0.274 131 P C -2.604 174.619 177.300 -0.129 0.000 1.260 131 P CA -1.204 61.836 63.100 -0.101 0.000 0.793 131 P CB -0.976 30.685 31.700 -0.065 0.000 1.048 132 P HA 0.127 nan 4.420 nan 0.000 0.268 132 P C -2.104 175.130 177.300 -0.111 0.000 1.204 132 P CA -0.765 62.275 63.100 -0.100 0.000 0.768 132 P CB -0.777 30.885 31.700 -0.064 0.000 0.842 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 133 P CB 0.000 31.607 31.700 -0.155 0.000 0.726