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 2zqu_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQAE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.639 176.600 0.065 0.000 0.988 6 K CA 0.000 56.312 56.287 0.041 0.000 0.838 6 K CB 0.000 32.523 32.500 0.038 0.000 1.064 7 L N 0.199 121.447 121.223 0.042 0.000 2.041 7 L HA -0.172 4.169 4.340 0.002 0.000 0.469 7 L C -2.232 174.710 176.870 0.120 0.000 1.003 7 L CA -0.610 54.267 54.840 0.061 0.000 1.241 7 L CB -0.820 41.339 42.059 0.167 0.000 1.215 7 L HN 0.571 nan 8.230 nan 0.000 0.624 8 P HA 0.094 nan 4.420 nan 0.000 0.271 8 P C -2.327 175.152 177.300 0.299 0.000 1.233 8 P CA -0.709 62.507 63.100 0.194 0.000 0.795 8 P CB 0.035 31.850 31.700 0.192 0.000 0.936 9 P HA 0.029 nan 4.420 nan 0.000 0.260 9 P C 0.878 178.235 177.300 0.096 0.000 1.185 9 P CA 1.731 64.914 63.100 0.140 0.000 0.763 9 P CB -0.260 31.497 31.700 0.094 0.000 0.776 10 G N 1.182 110.024 108.800 0.070 0.000 2.217 10 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 10 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 10 G C -0.357 174.455 174.900 -0.146 0.000 0.990 10 G CA -0.681 44.386 45.100 -0.055 0.000 0.627 10 G HN 0.391 nan 8.290 nan 0.000 0.522 11 W N 1.069 122.390 121.300 0.035 0.000 2.381 11 W HA 0.691 5.352 4.660 0.001 0.000 0.329 11 W C 0.551 177.131 176.519 0.102 0.000 1.157 11 W CA -0.131 57.233 57.345 0.032 0.000 1.240 11 W CB 1.039 30.528 29.460 0.048 0.000 1.199 11 W HN 0.243 nan 8.180 nan 0.000 0.579 12 E N 2.830 123.257 120.200 0.378 0.000 2.347 12 E HA 0.135 4.486 4.350 0.002 0.000 0.285 12 E C -1.299 175.383 176.600 0.137 0.000 0.925 12 E CA -0.881 55.679 56.400 0.267 0.000 0.779 12 E CB 1.341 31.226 29.700 0.308 0.000 1.233 12 E HN 0.427 nan 8.360 nan 0.000 0.414 13 K N 3.763 124.153 120.400 -0.017 0.000 2.401 13 K HA 0.169 4.490 4.320 0.002 0.000 0.278 13 K C -0.488 175.924 176.600 -0.312 0.000 1.018 13 K CA 0.031 56.082 56.287 -0.393 0.000 0.981 13 K CB 0.554 32.798 32.500 -0.426 0.000 0.933 13 K HN 0.422 nan 8.250 nan 0.000 0.477 14 R N 2.944 123.131 120.500 -0.521 0.000 2.947 14 R HA 0.512 4.853 4.340 0.002 0.000 0.253 14 R C -0.757 175.239 176.300 -0.506 0.000 1.208 14 R CA -0.978 54.818 56.100 -0.506 0.000 1.012 14 R CB 1.339 31.227 30.300 -0.688 0.000 1.267 14 R HN 0.760 nan 8.270 nan 0.000 0.473 15 M N -0.119 119.317 119.600 -0.273 0.000 2.470 15 M HA 0.348 4.829 4.480 0.002 0.000 0.285 15 M C -1.212 175.184 176.300 0.160 0.000 1.213 15 M CA -0.353 54.938 55.300 -0.016 0.000 0.901 15 M CB 2.602 35.187 32.600 -0.025 0.000 1.718 15 M HN 0.493 nan 8.290 nan 0.000 0.469 16 S N 2.574 118.419 115.700 0.242 0.000 2.565 16 S HA 0.402 4.873 4.470 0.002 0.000 0.276 16 S C -0.231 174.411 174.600 0.071 0.000 1.326 16 S CA -0.551 57.748 58.200 0.164 0.000 1.045 16 S CB 0.690 63.947 63.200 0.095 0.000 0.918 16 S HN 0.633 nan 8.310 nan 0.000 0.505 17 R N 1.298 121.824 120.500 0.044 0.000 2.594 17 R HA 0.167 4.507 4.340 0.002 0.000 0.272 17 R C 1.123 177.431 176.300 0.014 0.000 1.074 17 R CA 0.287 56.398 56.100 0.019 0.000 1.105 17 R CB 0.315 30.620 30.300 0.008 0.000 1.008 17 R HN 0.829 nan 8.270 nan 0.000 0.472 18 S N 0.067 115.772 115.700 0.009 0.000 3.257 18 S HA -0.228 4.243 4.470 0.002 0.000 0.300 18 S C -0.163 174.443 174.600 0.009 0.000 1.275 18 S CA 1.427 59.630 58.200 0.006 0.000 1.023 18 S CB -0.591 62.610 63.200 0.002 0.000 1.180 18 S HN 0.710 nan 8.310 nan 0.000 0.660 19 S N -2.412 113.298 115.700 0.017 0.000 2.720 19 S HA 0.749 5.220 4.470 0.002 0.000 0.287 19 S C 0.627 175.245 174.600 0.029 0.000 1.168 19 S CA 0.189 58.401 58.200 0.021 0.000 0.832 19 S CB 1.539 64.753 63.200 0.023 0.000 1.166 19 S HN 0.885 nan 8.310 nan 0.000 0.493 20 G N 0.644 109.464 108.800 0.033 0.000 3.274 20 G HA2 0.218 4.179 3.960 0.002 0.000 0.250 20 G HA3 0.218 4.179 3.960 0.002 0.000 0.250 20 G C -0.267 174.663 174.900 0.051 0.000 1.024 20 G CA -0.349 44.772 45.100 0.034 0.000 0.840 20 G HN 0.517 nan 8.290 nan 0.000 0.522 21 R N 0.698 121.241 120.500 0.071 0.000 2.480 21 R HA 0.301 4.642 4.340 0.002 0.000 0.303 21 R C -0.164 176.235 176.300 0.165 0.000 0.985 21 R CA 0.067 56.230 56.100 0.106 0.000 1.051 21 R CB 0.636 30.996 30.300 0.100 0.000 0.935 21 R HN -0.012 nan 8.270 nan 0.000 0.410 22 V N 6.228 126.212 119.914 0.117 0.000 2.383 22 V HA 0.351 4.472 4.120 0.002 0.000 0.275 22 V C -0.574 175.592 176.094 0.120 0.000 1.036 22 V CA -0.344 61.981 62.300 0.042 0.000 0.889 22 V CB -0.009 31.795 31.823 -0.031 0.000 0.985 22 V HN 0.736 nan 8.190 nan 0.000 0.459 23 Y N 3.637 123.900 120.300 -0.062 0.000 2.609 23 Y HA 0.781 5.332 4.550 0.002 0.000 0.342 23 Y C -1.594 174.288 175.900 -0.030 0.000 1.058 23 Y CA -2.190 55.936 58.100 0.043 0.000 1.055 23 Y CB 1.242 39.781 38.460 0.131 0.000 1.292 23 Y HN 0.429 nan 8.280 nan 0.000 0.476 24 Y N 2.089 122.549 120.300 0.267 0.000 2.328 24 Y HA 0.518 5.068 4.550 0.001 0.000 0.337 24 Y C -0.899 175.363 175.900 0.603 0.000 1.008 24 Y CA -0.901 57.381 58.100 0.303 0.000 1.129 24 Y CB 1.328 39.928 38.460 0.234 0.000 1.185 24 Y HN 0.654 nan 8.280 nan 0.000 0.476 25 F N 4.084 124.213 119.950 0.298 0.000 2.508 25 F HA 0.440 4.968 4.527 0.001 0.000 0.325 25 F C -0.673 174.889 175.800 -0.397 0.000 1.090 25 F CA -0.920 57.103 58.000 0.037 0.000 0.945 25 F CB 1.195 40.160 39.000 -0.058 0.000 1.156 25 F HN 0.470 nan 8.300 nan 0.000 0.463 26 N N 4.498 122.245 118.700 -1.588 0.000 2.444 26 N HA 0.112 4.853 4.740 0.002 0.000 0.262 26 N C 0.462 175.140 175.510 -1.387 0.000 0.974 26 N CA -0.244 51.864 53.050 -1.569 0.000 0.933 26 N CB 0.579 37.941 38.487 -1.875 0.000 1.137 26 N HN 0.763 nan 8.380 nan 0.000 0.498 27 H N 3.623 122.390 119.070 -0.506 0.000 2.521 27 H HA 0.029 4.586 4.556 0.002 0.000 0.286 27 H C 1.420 176.659 175.328 -0.149 0.000 1.034 27 H CA 0.902 56.870 56.048 -0.132 0.000 1.278 27 H CB 0.908 30.705 29.762 0.059 0.000 1.386 27 H HN 0.600 nan 8.280 nan 0.000 0.567 28 I N 0.233 120.703 120.570 -0.166 0.000 2.731 28 I HA -0.106 4.065 4.170 0.002 0.000 0.260 28 I C 2.241 178.264 176.117 -0.157 0.000 1.138 28 I CA 1.316 62.552 61.300 -0.107 0.000 1.461 28 I CB 0.097 38.041 38.000 -0.095 0.000 1.128 28 I HN 0.175 nan 8.210 nan 0.000 0.438 29 T N -3.598 110.768 114.554 -0.313 0.000 3.022 29 T HA 0.179 4.530 4.350 0.002 0.000 0.250 29 T C 0.768 175.301 174.700 -0.278 0.000 1.060 29 T CA 0.133 62.069 62.100 -0.275 0.000 1.013 29 T CB -0.308 68.372 68.868 -0.314 0.000 0.982 29 T HN 0.375 nan 8.240 nan 0.000 0.508 30 N N 0.725 119.157 118.700 -0.446 0.000 2.828 30 N HA -0.158 4.583 4.740 0.002 0.000 0.248 30 N C 0.121 175.436 175.510 -0.325 0.000 1.044 30 N CA 0.018 52.864 53.050 -0.340 0.000 0.851 30 N CB -1.377 37.160 38.487 0.083 0.000 1.136 30 N HN 0.766 nan 8.380 nan 0.000 0.572 31 A N 0.306 122.824 122.820 -0.503 0.000 2.322 31 A HA 0.678 4.999 4.320 0.002 0.000 0.269 31 A C 0.333 177.846 177.584 -0.119 0.000 1.094 31 A CA 0.212 52.111 52.037 -0.231 0.000 0.807 31 A CB 0.836 19.726 19.000 -0.184 0.000 1.047 31 A HN 0.152 nan 8.150 nan 0.000 0.487 32 S N 0.158 115.967 115.700 0.181 0.000 2.568 32 S HA 0.741 5.212 4.470 0.002 0.000 0.293 32 S C -0.835 173.981 174.600 0.360 0.000 1.089 32 S CA -0.673 57.761 58.200 0.389 0.000 0.945 32 S CB 1.714 65.096 63.200 0.302 0.000 1.077 32 S HN 0.902 nan 8.310 nan 0.000 0.485 33 Q N -0.113 119.960 119.800 0.455 0.000 2.666 33 Q HA 0.659 5.000 4.340 0.002 0.000 0.276 33 Q C -0.508 175.708 176.000 0.359 0.000 0.952 33 Q CA -0.996 54.997 55.803 0.316 0.000 0.850 33 Q CB 0.910 29.797 28.738 0.249 0.000 1.512 33 Q HN 0.580 nan 8.270 nan 0.000 0.395 34 A N 1.107 124.073 122.820 0.243 0.000 2.021 34 A HA 0.082 4.403 4.320 0.002 0.000 0.216 34 A C 0.083 177.802 177.584 0.226 0.000 1.163 34 A CA 0.877 53.069 52.037 0.258 0.000 0.676 34 A CB -0.163 18.933 19.000 0.160 0.000 0.818 34 A HN 0.656 nan 8.150 nan 0.000 0.453 35 E N 0.305 120.549 120.200 0.073 0.000 2.338 35 E HA 0.333 4.684 4.350 0.002 0.000 0.272 35 E C 0.183 176.527 176.600 -0.427 0.000 1.029 35 E CA -0.319 56.021 56.400 -0.100 0.000 0.872 35 E CB 0.479 30.111 29.700 -0.114 0.000 1.015 35 E HN 0.354 nan 8.360 nan 0.000 0.417 36 R N 4.793 124.903 120.500 -0.650 0.000 2.484 36 R HA 0.022 4.362 4.340 0.002 0.000 0.293 36 R C -1.379 174.411 176.300 -0.850 0.000 1.023 36 R CA -1.020 54.319 56.100 -1.268 0.000 1.037 36 R CB 0.438 30.299 30.300 -0.733 0.000 0.951 36 R HN 0.415 nan 8.270 nan 0.000 0.418 37 P HA -0.043 nan 4.420 nan 0.000 0.244 37 P C -1.009 175.941 177.300 -0.583 0.000 1.211 37 P CA 0.612 63.132 63.100 -0.967 0.000 0.760 37 P CB 0.189 30.791 31.700 -1.831 0.000 0.961 38 S N -3.170 112.273 115.700 -0.428 0.000 2.622 38 S HA 0.590 5.061 4.470 0.002 0.000 0.275 38 S C -0.477 174.006 174.600 -0.195 0.000 1.112 38 S CA -0.597 57.448 58.200 -0.258 0.000 0.837 38 S CB 0.961 64.039 63.200 -0.202 0.000 1.082 38 S HN 0.168 nan 8.310 nan 0.000 0.456 46 K N 0.535 120.932 120.400 -0.006 0.000 2.159 46 K HA 0.579 4.900 4.320 0.002 0.000 0.266 46 K C -0.311 176.292 176.600 0.004 0.000 0.975 46 K CA -0.805 55.481 56.287 -0.002 0.000 0.865 46 K CB 0.780 33.278 32.500 -0.004 0.000 1.087 46 K HN 0.697 nan 8.250 nan 0.000 0.446 47 N N 2.111 120.815 118.700 0.006 0.000 2.242 47 N HA 0.276 5.017 4.740 0.002 0.000 0.292 47 N C 0.064 175.580 175.510 0.010 0.000 1.125 47 N CA -0.358 52.698 53.050 0.010 0.000 0.783 47 N CB 1.794 40.286 38.487 0.008 0.000 1.558 47 N HN 0.690 nan 8.380 nan 0.000 0.472 48 G N 0.377 109.185 108.800 0.014 0.000 2.187 48 G HA2 -0.401 3.560 3.960 0.002 0.000 0.261 48 G HA3 -0.401 3.560 3.960 0.002 0.000 0.261 48 G C 0.668 175.576 174.900 0.014 0.000 1.000 48 G CA 1.019 46.127 45.100 0.013 0.000 0.718 48 G HN 0.788 nan 8.290 nan 0.000 0.519 49 Q N -0.281 119.529 119.800 0.016 0.000 2.084 49 Q HA 0.227 4.568 4.340 0.002 0.000 0.202 49 Q C 2.056 178.069 176.000 0.022 0.000 0.978 49 Q CA 2.134 57.947 55.803 0.017 0.000 0.844 49 Q CB -0.283 28.465 28.738 0.017 0.000 0.898 49 Q HN 1.982 nan 8.270 nan 0.000 0.426 50 G N 0.698 109.515 108.800 0.027 0.000 2.553 50 G HA2 -0.330 3.631 3.960 0.002 0.000 0.242 50 G HA3 -0.330 3.631 3.960 0.002 0.000 0.242 50 G C -0.787 174.141 174.900 0.046 0.000 1.277 50 G CA 0.086 45.205 45.100 0.031 0.000 0.910 50 G HN 0.605 nan 8.290 nan 0.000 0.576 51 E N 0.221 120.456 120.200 0.058 0.000 2.359 51 E HA 0.713 5.064 4.350 0.002 0.000 0.266 51 E C -2.661 174.012 176.600 0.122 0.000 0.920 51 E CA -1.895 54.566 56.400 0.101 0.000 0.788 51 E CB 2.053 31.836 29.700 0.138 0.000 1.279 51 E HN 0.562 nan 8.360 nan 0.000 0.438 52 P HA 0.053 nan 4.420 nan 0.000 0.268 52 P C -0.085 177.369 177.300 0.257 0.000 1.205 52 P CA -0.165 63.019 63.100 0.141 0.000 0.771 52 P CB 1.342 33.064 31.700 0.036 0.000 0.858 53 A N 3.325 126.235 122.820 0.149 0.000 2.119 53 A HA -0.036 4.285 4.320 0.002 0.000 0.217 53 A C 1.145 178.861 177.584 0.220 0.000 1.153 53 A CA 0.905 53.023 52.037 0.135 0.000 0.692 53 A CB -0.269 18.768 19.000 0.061 0.000 0.799 53 A HN 0.659 nan 8.150 nan 0.000 0.458 54 R N -1.169 119.444 120.500 0.188 0.000 2.594 54 R HA 0.478 4.819 4.340 0.002 0.000 0.265 54 R C -1.856 174.333 176.300 -0.185 0.000 1.070 54 R CA -0.095 56.047 56.100 0.071 0.000 0.909 54 R CB 1.895 32.206 30.300 0.018 0.000 1.243 54 R HN 0.343 nan 8.270 nan 0.000 0.455 55 V N -0.037 119.572 119.914 -0.508 0.000 3.114 55 V HA 0.713 4.834 4.120 0.002 0.000 0.308 55 V C -1.296 174.393 176.094 -0.676 0.000 1.168 55 V CA -1.133 60.786 62.300 -0.635 0.000 1.015 55 V CB 2.058 33.328 31.823 -0.923 0.000 1.050 55 V HN 0.878 nan 8.190 nan 0.000 0.433 56 R N 1.034 121.289 120.500 -0.409 0.000 2.393 56 R HA 0.809 5.150 4.340 0.002 0.000 0.315 56 R C -1.431 174.794 176.300 -0.123 0.000 0.952 56 R CA -0.127 55.838 56.100 -0.225 0.000 0.842 56 R CB 1.365 31.603 30.300 -0.104 0.000 1.163 56 R HN 1.024 nan 8.270 nan 0.000 0.450 57 C N 1.418 120.769 119.300 0.084 0.000 2.971 57 C HA 0.683 5.144 4.460 0.002 0.000 0.310 57 C C -0.417 174.720 174.990 0.245 0.000 1.285 57 C CA -0.539 58.570 59.018 0.152 0.000 1.593 57 C CB 2.422 30.316 27.740 0.256 0.000 2.076 57 C HN 0.851 nan 8.230 nan 0.000 0.472 58 S N 0.377 116.196 115.700 0.199 0.000 2.638 58 S HA 0.866 5.337 4.470 0.002 0.000 0.302 58 S C -1.076 173.859 174.600 0.558 0.000 1.096 58 S CA -0.410 58.000 58.200 0.351 0.000 0.953 58 S CB 1.522 64.903 63.200 0.302 0.000 1.107 58 S HN 0.980 nan 8.310 nan 0.000 0.503 59 H N -0.036 119.367 119.070 0.555 0.000 3.014 59 H HA 0.567 5.124 4.556 0.002 0.000 0.337 59 H C -2.150 173.407 175.328 0.382 0.000 1.320 59 H CA -0.964 55.460 56.048 0.627 0.000 1.128 59 H CB 0.559 30.672 29.762 0.585 0.000 1.862 59 H HN 0.605 nan 8.280 nan 0.000 0.536 60 L N 2.930 124.156 121.223 0.005 0.000 2.372 60 L HA 0.443 4.784 4.340 0.002 0.000 0.274 60 L C -1.599 175.176 176.870 -0.157 0.000 0.988 60 L CA -1.060 53.605 54.840 -0.291 0.000 0.833 60 L CB 1.220 43.046 42.059 -0.387 0.000 1.236 60 L HN 0.528 nan 8.230 nan 0.000 0.410 61 L N 6.023 127.092 121.223 -0.258 0.000 2.295 61 L HA 0.607 4.948 4.340 0.002 0.000 0.285 61 L C -1.128 175.644 176.870 -0.163 0.000 1.035 61 L CA -0.151 54.583 54.840 -0.178 0.000 0.806 61 L CB 1.848 43.857 42.059 -0.084 0.000 1.214 61 L HN 0.369 nan 8.230 nan 0.000 0.426 62 V N 5.624 125.438 119.914 -0.166 0.000 2.349 62 V HA 0.412 4.533 4.120 0.002 0.000 0.284 62 V C 0.056 176.067 176.094 -0.139 0.000 1.014 62 V CA -0.798 61.446 62.300 -0.092 0.000 0.826 62 V CB 1.131 32.959 31.823 0.009 0.000 1.009 62 V HN 0.726 nan 8.190 nan 0.000 0.431 63 K N 3.409 123.712 120.400 -0.163 0.000 2.154 63 K HA 0.562 4.883 4.320 0.002 0.000 0.264 63 K C -0.365 176.142 176.600 -0.155 0.000 1.008 63 K CA -0.460 55.680 56.287 -0.246 0.000 0.937 63 K CB 0.853 33.230 32.500 -0.205 0.000 1.002 63 K HN 0.926 nan 8.250 nan 0.000 0.469 64 H N -2.532 116.528 119.070 -0.016 0.000 2.869 64 H HA 0.205 4.761 4.556 0.001 0.000 0.342 64 H C 0.512 175.841 175.328 0.001 0.000 1.250 64 H CA -0.991 55.056 56.048 -0.002 0.000 1.217 64 H CB 0.775 30.550 29.762 0.021 0.000 1.917 64 H HN 0.467 nan 8.280 nan 0.000 0.586 65 S N -0.937 114.887 115.700 0.206 0.000 2.584 65 S HA -0.136 4.335 4.470 0.002 0.000 0.240 65 S C 0.579 175.274 174.600 0.159 0.000 0.975 65 S CA 0.742 59.016 58.200 0.124 0.000 0.949 65 S CB -0.353 62.895 63.200 0.080 0.000 0.761 65 S HN 0.640 nan 8.310 nan 0.000 0.536 66 Q N 0.849 120.859 119.800 0.350 0.000 2.159 66 Q HA 0.366 4.707 4.340 0.002 0.000 0.217 66 Q C -0.288 175.818 176.000 0.177 0.000 0.818 66 Q CA -0.034 55.935 55.803 0.277 0.000 1.008 66 Q CB 0.978 29.888 28.738 0.287 0.000 1.148 66 Q HN 0.487 nan 8.270 nan 0.000 0.491 67 S N 1.044 116.730 115.700 -0.025 0.000 2.593 67 S HA 0.082 4.553 4.470 0.002 0.000 0.269 67 S C 1.421 176.012 174.600 -0.014 0.000 1.334 67 S CA -0.366 57.769 58.200 -0.107 0.000 1.015 67 S CB 0.855 63.926 63.200 -0.214 0.000 0.912 67 S HN 0.400 nan 8.310 nan 0.000 0.541 68 R N 1.156 121.656 120.500 -0.000 0.000 2.241 68 R HA -0.011 4.330 4.340 0.002 0.000 0.224 68 R C 0.856 177.156 176.300 0.001 0.000 1.101 68 R CA 1.097 57.205 56.100 0.012 0.000 0.995 68 R CB -0.110 30.201 30.300 0.017 0.000 0.870 68 R HN 0.432 nan 8.270 nan 0.000 0.463 69 R N 1.442 121.933 120.500 -0.016 0.000 2.721 69 R HA 0.204 4.545 4.340 0.002 0.000 0.272 69 R C -2.470 173.810 176.300 -0.034 0.000 1.721 69 R CA -1.676 54.415 56.100 -0.016 0.000 1.325 69 R CB 1.471 31.765 30.300 -0.010 0.000 1.271 69 R HN -0.001 nan 8.270 nan 0.000 0.556 70 P HA 0.034 nan 4.420 nan 0.000 0.246 70 P C -0.798 176.478 177.300 -0.040 0.000 1.675 70 P CA 0.391 63.468 63.100 -0.039 0.000 0.908 70 P CB 0.198 31.890 31.700 -0.013 0.000 1.890 71 S N -0.138 115.534 115.700 -0.047 0.000 2.537 71 S HA 0.660 5.131 4.470 0.002 0.000 0.270 71 S C -0.935 173.630 174.600 -0.058 0.000 1.142 71 S CA -0.289 57.883 58.200 -0.046 0.000 0.870 71 S CB 1.531 64.719 63.200 -0.020 0.000 1.112 71 S HN 0.307 nan 8.310 nan 0.000 0.466 72 S N 3.095 118.744 115.700 -0.085 0.000 2.643 72 S HA 0.475 4.946 4.470 0.002 0.000 0.270 72 S C 0.668 175.210 174.600 -0.097 0.000 1.166 72 S CA -0.677 57.451 58.200 -0.119 0.000 0.815 72 S CB 0.189 63.212 63.200 -0.294 0.000 1.139 72 S HN 1.159 nan 8.310 nan 0.000 0.472 73 W N 0.862 122.148 121.300 -0.023 0.000 2.538 73 W HA 0.057 4.717 4.660 0.000 0.000 0.254 73 W C 1.094 177.599 176.519 -0.024 0.000 1.249 73 W CA 0.528 57.858 57.345 -0.024 0.000 1.253 73 W CB -0.847 28.594 29.460 -0.031 0.000 1.130 73 W HN 0.647 nan 8.180 nan 0.000 0.618 74 R N 1.020 121.133 120.500 -0.646 0.000 2.100 74 R HA 0.004 4.345 4.340 0.002 0.000 0.220 74 R C 0.575 176.740 176.300 -0.225 0.000 1.091 74 R CA 1.165 56.922 56.100 -0.572 0.000 0.986 74 R CB -0.043 29.748 30.300 -0.847 0.000 0.888 74 R HN 0.354 nan 8.270 nan 0.000 0.444 75 Q N -0.776 118.913 119.800 -0.185 0.000 2.327 75 Q HA 0.153 4.494 4.340 0.002 0.000 0.265 75 Q C -0.464 175.498 176.000 -0.064 0.000 0.993 75 Q CA -0.435 55.312 55.803 -0.093 0.000 0.885 75 Q CB 1.716 30.402 28.738 -0.087 0.000 1.379 75 Q HN -0.020 nan 8.270 nan 0.000 0.408 76 E N 1.741 121.924 120.200 -0.029 0.000 2.171 76 E HA -0.176 4.175 4.350 0.002 0.000 0.197 76 E C -0.359 176.228 176.600 -0.021 0.000 0.997 76 E CA 1.263 57.654 56.400 -0.015 0.000 0.810 76 E CB 0.411 30.110 29.700 -0.003 0.000 0.738 76 E HN 0.365 nan 8.360 nan 0.000 0.467 77 K N 0.903 121.287 120.400 -0.026 0.000 2.640 77 K HA 0.263 4.584 4.320 0.002 0.000 0.245 77 K C -1.259 175.324 176.600 -0.029 0.000 0.962 77 K CA -0.503 55.771 56.287 -0.023 0.000 0.896 77 K CB 1.045 33.538 32.500 -0.012 0.000 1.147 77 K HN 0.019 nan 8.250 nan 0.000 0.445 78 I N 3.601 124.150 120.570 -0.035 0.000 2.496 78 I HA 0.093 4.264 4.170 0.002 0.000 0.285 78 I C 1.272 177.384 176.117 -0.009 0.000 1.080 78 I CA 0.249 61.528 61.300 -0.035 0.000 1.404 78 I CB 0.678 38.648 38.000 -0.050 0.000 1.403 78 I HN 0.773 nan 8.210 nan 0.000 0.539 79 T N 2.510 117.062 114.554 -0.003 0.000 2.959 79 T HA 0.106 4.457 4.350 0.002 0.000 0.254 79 T C 0.834 175.545 174.700 0.020 0.000 1.003 79 T CA -0.523 61.582 62.100 0.009 0.000 0.950 79 T CB 0.159 69.028 68.868 0.002 0.000 1.090 79 T HN 0.655 nan 8.240 nan 0.000 0.503 80 R N 2.487 123.000 120.500 0.021 0.000 2.811 80 R HA 0.352 4.693 4.340 0.002 0.000 0.265 80 R C 0.323 176.660 176.300 0.061 0.000 1.026 80 R CA 0.108 56.225 56.100 0.029 0.000 1.142 80 R CB -0.302 30.012 30.300 0.024 0.000 1.027 80 R HN 0.263 nan 8.270 nan 0.000 0.465 81 T N -1.126 113.452 114.554 0.040 0.000 2.824 81 T HA 0.202 4.553 4.350 0.002 0.000 0.277 81 T C 0.934 175.640 174.700 0.010 0.000 0.975 81 T CA -0.759 61.354 62.100 0.023 0.000 0.966 81 T CB 1.232 70.094 68.868 -0.010 0.000 1.054 81 T HN 0.674 nan 8.240 nan 0.000 0.533 82 K N 0.175 120.488 120.400 -0.146 0.000 2.002 82 K HA -0.138 4.183 4.320 0.002 0.000 0.209 82 K C 2.304 178.886 176.600 -0.030 0.000 1.048 82 K CA 1.808 57.935 56.287 -0.267 0.000 0.930 82 K CB -0.270 31.988 32.500 -0.403 0.000 0.714 82 K HN 0.639 nan 8.250 nan 0.000 0.438 83 E N 1.021 121.204 120.200 -0.028 0.000 2.065 83 E HA -0.229 4.122 4.350 0.002 0.000 0.201 83 E C 1.801 178.405 176.600 0.007 0.000 1.016 83 E CA 1.769 58.170 56.400 0.002 0.000 0.818 83 E CB -0.201 29.491 29.700 -0.013 0.000 0.749 83 E HN 0.372 nan 8.360 nan 0.000 0.453 84 E N 0.150 120.349 120.200 -0.001 0.000 2.110 84 E HA -0.146 4.205 4.350 0.002 0.000 0.193 84 E C 2.047 178.644 176.600 -0.005 0.000 0.988 84 E CA 0.940 57.334 56.400 -0.010 0.000 0.804 84 E CB -0.195 29.500 29.700 -0.009 0.000 0.745 84 E HN 0.304 nan 8.360 nan 0.000 0.458 85 A N 1.283 124.125 122.820 0.038 0.000 1.898 85 A HA -0.147 4.174 4.320 0.002 0.000 0.216 85 A C 2.171 179.772 177.584 0.029 0.000 1.181 85 A CA 0.946 53.019 52.037 0.059 0.000 0.620 85 A CB -0.453 18.651 19.000 0.174 0.000 0.819 85 A HN 0.224 nan 8.150 nan 0.000 0.442 86 L N 0.761 122.014 121.223 0.049 0.000 2.093 86 L HA -0.159 4.182 4.340 0.002 0.000 0.208 86 L C 2.443 179.310 176.870 -0.006 0.000 1.085 86 L CA 2.630 57.496 54.840 0.045 0.000 0.755 86 L CB -0.608 41.533 42.059 0.137 0.000 0.904 86 L HN 0.681 nan 8.230 nan 0.000 0.435 87 E N -0.427 119.757 120.200 -0.028 0.000 2.077 87 E HA -0.248 4.103 4.350 0.002 0.000 0.193 87 E C 2.127 178.634 176.600 -0.156 0.000 0.989 87 E CA 1.709 58.065 56.400 -0.073 0.000 0.800 87 E CB -0.680 28.979 29.700 -0.069 0.000 0.746 87 E HN 0.586 nan 8.360 nan 0.000 0.452 88 L N 0.434 121.547 121.223 -0.182 0.000 2.083 88 L HA -0.159 4.181 4.340 0.002 0.000 0.209 88 L C 2.708 179.307 176.870 -0.451 0.000 1.083 88 L CA 0.527 55.139 54.840 -0.379 0.000 0.752 88 L CB -0.349 41.571 42.059 -0.232 0.000 0.899 88 L HN 0.259 nan 8.230 nan 0.000 0.433 89 I N 0.189 120.687 120.570 -0.120 0.000 2.113 89 I HA -0.274 3.897 4.170 0.002 0.000 0.238 89 I C 2.290 178.401 176.117 -0.010 0.000 1.070 89 I CA 1.456 62.773 61.300 0.030 0.000 1.332 89 I CB -1.342 36.667 38.000 0.015 0.000 1.044 89 I HN 0.350 nan 8.210 nan 0.000 0.402 90 N N 1.249 119.924 118.700 -0.042 0.000 2.137 90 N HA -0.156 4.585 4.740 0.002 0.000 0.190 90 N C 1.938 177.409 175.510 -0.066 0.000 1.017 90 N CA 1.637 54.672 53.050 -0.025 0.000 0.859 90 N CB -0.748 37.725 38.487 -0.023 0.000 1.002 90 N HN 0.465 nan 8.380 nan 0.000 0.428 91 G N 0.170 108.862 108.800 -0.180 0.000 2.446 91 G HA2 -0.254 3.706 3.960 0.002 0.000 0.217 91 G HA3 -0.254 3.706 3.960 0.002 0.000 0.217 91 G C 1.183 175.982 174.900 -0.168 0.000 1.168 91 G CA 0.656 45.616 45.100 -0.234 0.000 0.771 91 G HN 0.280 nan 8.290 nan 0.000 0.551 92 Y N 0.701 120.968 120.300 -0.055 0.000 2.181 92 Y HA 0.018 4.569 4.550 0.001 0.000 0.288 92 Y C 2.758 178.666 175.900 0.014 0.000 1.146 92 Y CA 0.320 58.397 58.100 -0.038 0.000 1.164 92 Y CB -0.537 37.892 38.460 -0.052 0.000 0.982 92 Y HN 0.143 nan 8.280 nan 0.000 0.515 93 I N -0.257 120.417 120.570 0.173 0.000 2.142 93 I HA -0.312 3.858 4.170 0.002 0.000 0.240 93 I C 2.715 178.892 176.117 0.100 0.000 1.078 93 I CA 1.658 63.043 61.300 0.141 0.000 1.343 93 I CB -0.510 37.557 38.000 0.113 0.000 1.046 93 I HN 0.244 nan 8.210 nan 0.000 0.405 94 Q N 2.120 121.954 119.800 0.058 0.000 2.077 94 Q HA -0.306 4.035 4.340 0.002 0.000 0.206 94 Q C 2.101 178.130 176.000 0.047 0.000 0.989 94 Q CA 2.193 58.018 55.803 0.037 0.000 0.853 94 Q CB -0.280 28.460 28.738 0.003 0.000 0.907 94 Q HN 0.450 nan 8.270 nan 0.000 0.418 95 K N -0.159 120.274 120.400 0.054 0.000 2.097 95 K HA -0.084 4.237 4.320 0.002 0.000 0.206 95 K C 2.274 178.927 176.600 0.088 0.000 1.049 95 K CA 1.191 57.517 56.287 0.066 0.000 0.933 95 K CB -0.134 32.413 32.500 0.079 0.000 0.717 95 K HN 0.283 nan 8.250 nan 0.000 0.442 96 I N 0.936 121.575 120.570 0.115 0.000 2.163 96 I HA -0.251 3.920 4.170 0.002 0.000 0.240 96 I C 2.133 178.309 176.117 0.098 0.000 1.081 96 I CA 1.279 62.654 61.300 0.125 0.000 1.353 96 I CB -0.153 37.952 38.000 0.175 0.000 1.054 96 I HN 0.115 nan 8.210 nan 0.000 0.407 97 K N 0.688 121.142 120.400 0.089 0.000 2.152 97 K HA -0.153 4.168 4.320 0.002 0.000 0.206 97 K C 2.183 178.816 176.600 0.056 0.000 1.048 97 K CA 1.792 58.122 56.287 0.071 0.000 0.933 97 K CB -0.219 32.322 32.500 0.068 0.000 0.721 97 K HN 0.415 nan 8.250 nan 0.000 0.447 98 S N -0.583 115.148 115.700 0.052 0.000 2.453 98 S HA 0.015 4.485 4.470 0.002 0.000 0.231 98 S C 1.501 176.126 174.600 0.041 0.000 1.005 98 S CA 0.712 58.936 58.200 0.041 0.000 0.949 98 S CB 0.063 63.284 63.200 0.034 0.000 0.774 98 S HN 0.442 nan 8.310 nan 0.000 0.510 99 G N 0.934 109.765 108.800 0.050 0.000 2.141 99 G HA2 -0.281 3.680 3.960 0.002 0.000 0.231 99 G HA3 -0.281 3.680 3.960 0.002 0.000 0.231 99 G C 0.405 175.334 174.900 0.048 0.000 0.984 99 G CA 0.422 45.551 45.100 0.048 0.000 0.660 99 G HN 0.583 nan 8.290 nan 0.000 0.525 100 E N -0.389 119.841 120.200 0.051 0.000 2.299 100 E HA 0.156 4.507 4.350 0.002 0.000 0.193 100 E C 0.683 177.319 176.600 0.061 0.000 0.998 100 E CA 0.731 57.161 56.400 0.050 0.000 0.851 100 E CB 0.130 29.856 29.700 0.044 0.000 0.795 100 E HN 0.483 nan 8.360 nan 0.000 0.492 101 E N 0.805 121.049 120.200 0.074 0.000 2.392 101 E HA 0.086 4.437 4.350 0.002 0.000 0.279 101 E C -1.633 175.023 176.600 0.092 0.000 0.964 101 E CA -0.601 55.849 56.400 0.084 0.000 0.777 101 E CB 1.659 31.421 29.700 0.104 0.000 1.249 101 E HN 0.215 nan 8.360 nan 0.000 0.449 102 D N 0.819 121.272 120.400 0.089 0.000 2.198 102 D HA 0.131 4.771 4.640 0.002 0.000 0.247 102 D C 0.892 177.272 176.300 0.135 0.000 1.010 102 D CA -0.559 53.511 54.000 0.116 0.000 0.880 102 D CB 1.322 42.181 40.800 0.099 0.000 1.209 102 D HN 0.336 nan 8.370 nan 0.000 0.451 103 F N 1.555 121.527 119.950 0.037 0.000 2.043 103 F HA -0.302 4.227 4.527 0.002 0.000 0.297 103 F C 1.974 177.784 175.800 0.016 0.000 1.118 103 F CA 2.123 60.141 58.000 0.030 0.000 1.202 103 F CB 0.040 39.060 39.000 0.034 0.000 0.965 103 F HN 0.362 nan 8.300 nan 0.000 0.482 104 E N 0.307 120.645 120.200 0.230 0.000 2.086 104 E HA -0.251 4.100 4.350 0.002 0.000 0.200 104 E C 2.500 179.080 176.600 -0.033 0.000 1.012 104 E CA 1.959 58.421 56.400 0.104 0.000 0.812 104 E CB -0.849 28.923 29.700 0.120 0.000 0.743 104 E HN 0.537 nan 8.360 nan 0.000 0.453 105 S N -0.038 115.652 115.700 -0.015 0.000 2.402 105 S HA -0.075 4.395 4.470 0.002 0.000 0.229 105 S C 1.984 176.537 174.600 -0.078 0.000 1.021 105 S CA 0.780 58.958 58.200 -0.037 0.000 0.974 105 S CB -0.346 62.857 63.200 0.005 0.000 0.800 105 S HN 0.199 nan 8.310 nan 0.000 0.484 106 L N 0.856 122.019 121.223 -0.100 0.000 2.179 106 L HA 0.147 4.488 4.340 0.002 0.000 0.208 106 L C 3.134 179.853 176.870 -0.252 0.000 1.096 106 L CA 0.895 55.675 54.840 -0.098 0.000 0.779 106 L CB -0.746 41.209 42.059 -0.172 0.000 0.922 106 L HN 0.470 nan 8.230 nan 0.000 0.443 107 A N -0.459 122.136 122.820 -0.375 0.000 1.930 107 A HA -0.142 4.179 4.320 0.002 0.000 0.217 107 A C 2.464 179.943 177.584 -0.175 0.000 1.175 107 A CA 1.824 53.638 52.037 -0.372 0.000 0.627 107 A CB -0.397 18.330 19.000 -0.456 0.000 0.815 107 A HN 0.347 nan 8.150 nan 0.000 0.443 108 S N -0.445 115.165 115.700 -0.150 0.000 2.428 108 S HA -0.117 4.354 4.470 0.002 0.000 0.230 108 S C 2.007 176.537 174.600 -0.118 0.000 1.014 108 S CA 1.319 59.449 58.200 -0.117 0.000 0.957 108 S CB -0.133 62.996 63.200 -0.117 0.000 0.784 108 S HN 0.710 nan 8.310 nan 0.000 0.499 109 Q N -0.709 118.927 119.800 -0.273 0.000 2.226 109 Q HA 0.178 4.518 4.340 0.002 0.000 0.199 109 Q C 0.354 175.902 176.000 -0.753 0.000 0.945 109 Q CA 0.819 56.255 55.803 -0.612 0.000 0.861 109 Q CB 0.133 28.179 28.738 -1.153 0.000 0.953 109 Q HN 0.564 nan 8.270 nan 0.000 0.490 110 F N -0.525 119.371 119.950 -0.091 0.000 2.735 110 F HA 0.303 4.831 4.527 0.001 0.000 0.308 110 F C 0.290 175.951 175.800 -0.232 0.000 1.112 110 F CA -0.476 57.416 58.000 -0.181 0.000 1.235 110 F CB 0.970 39.825 39.000 -0.242 0.000 1.027 110 F HN -0.224 nan 8.300 nan 0.000 0.528 111 S N 0.677 116.364 115.700 -0.021 0.000 2.513 111 S HA 0.142 4.613 4.470 0.002 0.000 0.276 111 S C 0.936 175.502 174.600 -0.056 0.000 1.254 111 S CA -0.531 57.631 58.200 -0.064 0.000 1.053 111 S CB 0.547 63.694 63.200 -0.088 0.000 0.958 111 S HN 0.209 nan 8.310 nan 0.000 0.491 112 D N 2.642 122.946 120.400 -0.160 0.000 2.349 112 D HA 0.033 4.674 4.640 0.002 0.000 0.224 112 D C 0.442 176.727 176.300 -0.024 0.000 1.029 112 D CA 0.268 54.116 54.000 -0.253 0.000 0.879 112 D CB -0.006 40.663 40.800 -0.220 0.000 0.906 112 D HN 0.420 nan 8.370 nan 0.000 0.528 113 C N 1.703 121.080 119.300 0.127 0.000 2.388 113 C HA 0.191 4.652 4.460 0.002 0.000 0.362 113 C C 2.279 177.480 174.990 0.352 0.000 1.266 113 C CA -0.369 58.778 59.018 0.215 0.000 2.028 113 C CB 0.436 28.307 27.740 0.220 0.000 2.440 113 C HN 0.304 nan 8.230 nan 0.000 0.547 114 S N 3.123 118.992 115.700 0.281 0.000 2.493 114 S HA -0.153 4.318 4.470 0.002 0.000 0.243 114 S C 1.500 176.109 174.600 0.015 0.000 0.991 114 S CA 1.508 59.790 58.200 0.136 0.000 0.957 114 S CB -0.585 62.661 63.200 0.077 0.000 0.756 114 S HN 1.219 nan 8.310 nan 0.000 0.521 115 S N 1.033 116.792 115.700 0.097 0.000 2.603 115 S HA 0.326 4.797 4.470 0.002 0.000 0.229 115 S C 1.762 176.379 174.600 0.027 0.000 0.972 115 S CA 0.339 58.585 58.200 0.077 0.000 0.935 115 S CB -0.531 62.781 63.200 0.186 0.000 0.769 115 S HN 0.753 nan 8.310 nan 0.000 0.536 116 A N 3.471 126.293 122.820 0.003 0.000 1.933 116 A HA -0.142 4.179 4.320 0.002 0.000 0.218 116 A C 2.231 179.711 177.584 -0.173 0.000 1.175 116 A CA 1.521 53.531 52.037 -0.045 0.000 0.628 116 A CB -0.682 18.378 19.000 0.101 0.000 0.814 116 A HN 0.811 nan 8.150 nan 0.000 0.444 117 K N -0.450 119.790 120.400 -0.268 0.000 2.211 117 K HA 0.029 4.350 4.320 0.002 0.000 0.204 117 K C 1.167 177.687 176.600 -0.132 0.000 1.047 117 K CA 1.407 57.543 56.287 -0.251 0.000 0.935 117 K CB -0.356 31.989 32.500 -0.259 0.000 0.728 117 K HN 0.300 nan 8.250 nan 0.000 0.452 118 A N 1.748 124.524 122.820 -0.074 0.000 2.684 118 A HA 0.246 4.566 4.320 0.002 0.000 0.288 118 A C -0.277 177.313 177.584 0.009 0.000 1.337 118 A CA -0.645 51.378 52.037 -0.023 0.000 0.946 118 A CB -0.286 18.717 19.000 0.005 0.000 1.093 118 A HN 0.373 nan 8.150 nan 0.000 0.543 119 R N -1.546 118.945 120.500 -0.016 0.000 3.758 119 R HA -0.246 4.095 4.340 0.002 0.000 0.299 119 R C 1.035 177.376 176.300 0.068 0.000 1.182 119 R CA 0.791 56.897 56.100 0.008 0.000 0.809 119 R CB -2.548 27.773 30.300 0.034 0.000 1.249 119 R HN 1.750 nan 8.270 nan 0.000 0.497 120 G N 0.204 109.044 108.800 0.068 0.000 2.176 120 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 120 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 120 G C -0.158 174.904 174.900 0.271 0.000 0.979 120 G CA 0.292 45.483 45.100 0.152 0.000 0.641 120 G HN 0.540 nan 8.290 nan 0.000 0.530 121 D N 0.262 120.776 120.400 0.190 0.000 2.383 121 D HA 0.409 5.050 4.640 0.002 0.000 0.252 121 D C 1.510 177.911 176.300 0.169 0.000 1.166 121 D CA -0.242 53.866 54.000 0.181 0.000 0.879 121 D CB 0.381 41.251 40.800 0.117 0.000 1.164 121 D HN 0.163 nan 8.370 nan 0.000 0.462 122 L N 3.133 124.474 121.223 0.198 0.000 2.693 122 L HA 0.344 4.685 4.340 0.002 0.000 0.235 122 L C 1.468 178.437 176.870 0.165 0.000 1.127 122 L CA 0.086 55.015 54.840 0.148 0.000 0.914 122 L CB -0.531 41.589 42.059 0.101 0.000 1.193 122 L HN 0.733 nan 8.230 nan 0.000 0.502 123 G N 0.791 109.688 108.800 0.162 0.000 2.642 123 G HA2 -0.145 3.816 3.960 0.002 0.000 0.231 123 G HA3 -0.145 3.816 3.960 0.002 0.000 0.231 123 G C -0.260 174.757 174.900 0.194 0.000 1.338 123 G CA -0.333 44.851 45.100 0.139 0.000 0.883 123 G HN 0.418 nan 8.290 nan 0.000 0.570 124 A N -0.494 122.409 122.820 0.138 0.000 2.282 124 A HA 1.092 5.413 4.320 0.002 0.000 0.319 124 A C -0.257 177.459 177.584 0.221 0.000 1.121 124 A CA 0.566 52.637 52.037 0.056 0.000 0.836 124 A CB 0.757 19.747 19.000 -0.016 0.000 1.146 124 A HN 2.232 nan 8.150 nan 0.000 0.494 125 F N -1.491 118.488 119.950 0.049 0.000 2.713 125 F HA 0.770 5.298 4.527 0.001 0.000 0.311 125 F C -0.262 175.656 175.800 0.197 0.000 1.141 125 F CA -0.757 57.301 58.000 0.096 0.000 0.939 125 F CB 0.768 39.824 39.000 0.094 0.000 1.325 125 F HN 0.433 nan 8.300 nan 0.000 0.453 126 S N -0.492 115.461 115.700 0.421 0.000 2.798 126 S HA 0.620 5.091 4.470 0.002 0.000 0.312 126 S C -0.775 174.061 174.600 0.394 0.000 1.122 126 S CA -1.195 57.241 58.200 0.394 0.000 0.949 126 S CB 1.356 64.665 63.200 0.182 0.000 1.235 126 S HN 0.612 nan 8.310 nan 0.000 0.552 127 R N 0.325 120.845 120.500 0.033 0.000 2.389 127 R HA 0.446 4.787 4.340 0.002 0.000 0.295 127 R C 0.932 177.244 176.300 0.020 0.000 1.075 127 R CA 0.860 56.911 56.100 -0.082 0.000 1.005 127 R CB 0.291 30.373 30.300 -0.363 0.000 0.987 127 R HN 1.033 nan 8.270 nan 0.000 0.452 128 G N 1.920 110.752 108.800 0.054 0.000 2.168 128 G HA2 -0.256 3.705 3.960 0.002 0.000 0.197 128 G HA3 -0.256 3.705 3.960 0.002 0.000 0.197 128 G C 0.552 175.481 174.900 0.049 0.000 0.997 128 G CA 0.347 45.469 45.100 0.037 0.000 0.658 128 G HN 0.579 nan 8.290 nan 0.000 0.513 129 Q N -0.362 119.490 119.800 0.087 0.000 2.442 129 Q HA 0.478 4.819 4.340 0.002 0.000 0.228 129 Q C 1.364 177.328 176.000 -0.060 0.000 0.902 129 Q CA 0.671 56.501 55.803 0.044 0.000 0.933 129 Q CB 0.087 28.902 28.738 0.129 0.000 1.071 129 Q HN 0.404 nan 8.270 nan 0.000 0.562 130 M N 1.182 120.744 119.600 -0.063 0.000 2.706 130 M HA 0.393 4.874 4.480 0.002 0.000 0.304 130 M C -0.423 175.841 176.300 -0.061 0.000 1.217 130 M CA -0.656 54.529 55.300 -0.193 0.000 0.922 130 M CB 1.307 33.720 32.600 -0.311 0.000 1.637 130 M HN 0.124 nan 8.290 nan 0.000 0.492 131 Q N 0.858 120.599 119.800 -0.098 0.000 2.286 131 Q HA -0.072 4.269 4.340 0.002 0.000 0.290 131 Q C 0.795 176.845 176.000 0.083 0.000 1.049 131 Q CA 0.167 55.969 55.803 -0.002 0.000 0.923 131 Q CB 0.703 29.440 28.738 -0.002 0.000 1.183 131 Q HN 0.424 nan 8.270 nan 0.000 0.383 132 K N 4.487 124.932 120.400 0.076 0.000 2.071 132 K HA -0.232 4.089 4.320 0.002 0.000 0.217 132 K C -1.055 175.616 176.600 0.119 0.000 1.054 132 K CA 2.421 58.761 56.287 0.090 0.000 0.937 132 K CB -1.135 31.403 32.500 0.064 0.000 0.719 132 K HN 0.432 nan 8.250 nan 0.000 0.454 133 P HA -0.080 nan 4.420 nan 0.000 0.217 133 P C 1.185 178.561 177.300 0.128 0.000 1.150 133 P CA 1.016 64.195 63.100 0.132 0.000 0.832 133 P CB -0.116 31.682 31.700 0.165 0.000 0.787 134 F N 0.928 120.865 119.950 -0.021 0.000 2.113 134 F HA -0.140 4.388 4.527 0.001 0.000 0.297 134 F C 2.353 178.173 175.800 0.034 0.000 1.103 134 F CA 1.547 59.493 58.000 -0.090 0.000 1.248 134 F CB -0.522 38.324 39.000 -0.257 0.000 0.999 134 F HN -0.120 nan 8.300 nan 0.000 0.475 135 E N 0.167 120.581 120.200 0.355 0.000 2.033 135 E HA -0.299 4.052 4.350 0.002 0.000 0.199 135 E C 1.876 178.692 176.600 0.361 0.000 1.011 135 E CA 2.019 58.681 56.400 0.436 0.000 0.815 135 E CB -0.340 29.548 29.700 0.315 0.000 0.755 135 E HN 0.365 nan 8.360 nan 0.000 0.451 136 D N 0.021 120.538 120.400 0.194 0.000 2.149 136 D HA -0.194 4.447 4.640 0.002 0.000 0.194 136 D C 1.762 178.119 176.300 0.095 0.000 1.001 136 D CA 1.678 55.757 54.000 0.133 0.000 0.849 136 D CB -0.372 40.474 40.800 0.076 0.000 0.939 136 D HN 0.358 nan 8.370 nan 0.000 0.449 137 A N 0.132 122.958 122.820 0.009 0.000 1.873 137 A HA -0.138 4.183 4.320 0.002 0.000 0.215 137 A C 2.392 179.922 177.584 -0.089 0.000 1.186 137 A CA 1.858 53.845 52.037 -0.083 0.000 0.616 137 A CB -0.704 18.191 19.000 -0.175 0.000 0.823 137 A HN 0.166 nan 8.150 nan 0.000 0.442 138 S N -0.535 115.102 115.700 -0.105 0.000 2.380 138 S HA -0.184 4.287 4.470 0.002 0.000 0.229 138 S C 1.393 175.859 174.600 -0.223 0.000 1.043 138 S CA 1.823 59.933 58.200 -0.149 0.000 1.038 138 S CB -0.537 62.675 63.200 0.020 0.000 0.872 138 S HN 0.546 nan 8.310 nan 0.000 0.456 139 F N 0.730 120.662 119.950 -0.030 0.000 2.811 139 F HA 0.324 4.852 4.527 0.002 0.000 0.301 139 F C 1.982 177.762 175.800 -0.034 0.000 1.151 139 F CA 0.230 58.209 58.000 -0.036 0.000 1.412 139 F CB -0.171 38.822 39.000 -0.012 0.000 1.113 139 F HN 0.173 nan 8.300 nan 0.000 0.579 140 A N -0.462 122.405 122.820 0.078 0.000 2.267 140 A HA 0.298 4.619 4.320 0.002 0.000 0.213 140 A C 0.803 178.386 177.584 -0.000 0.000 1.192 140 A CA -0.003 52.052 52.037 0.029 0.000 0.851 140 A CB -0.227 18.756 19.000 -0.028 0.000 0.881 140 A HN 0.171 nan 8.150 nan 0.000 0.494 141 L N 0.548 121.747 121.223 -0.040 0.000 2.357 141 L HA 0.416 4.757 4.340 0.002 0.000 0.273 141 L C 0.328 177.176 176.870 -0.037 0.000 1.080 141 L CA -0.582 54.234 54.840 -0.040 0.000 0.803 141 L CB 1.164 43.165 42.059 -0.097 0.000 1.174 141 L HN 0.264 nan 8.230 nan 0.000 0.443 142 R N 0.238 120.735 120.500 -0.005 0.000 2.643 142 R HA 0.351 4.692 4.340 0.002 0.000 0.272 142 R C -0.514 175.755 176.300 -0.052 0.000 0.995 142 R CA -0.809 55.279 56.100 -0.020 0.000 1.032 142 R CB 1.215 31.520 30.300 0.007 0.000 1.126 142 R HN 0.482 nan 8.270 nan 0.000 0.505 143 T N 1.538 116.053 114.554 -0.064 0.000 2.778 143 T HA 0.135 4.486 4.350 0.002 0.000 0.282 143 T C 1.175 175.837 174.700 -0.064 0.000 0.983 143 T CA 1.496 63.551 62.100 -0.075 0.000 1.193 143 T CB 0.245 69.072 68.868 -0.068 0.000 0.938 143 T HN 0.919 nan 8.240 nan 0.000 0.523 144 G N 3.346 112.100 108.800 -0.077 0.000 2.201 144 G HA2 -0.168 3.793 3.960 0.002 0.000 0.212 144 G HA3 -0.168 3.793 3.960 0.002 0.000 0.212 144 G C -0.126 174.735 174.900 -0.066 0.000 0.994 144 G CA -0.471 44.587 45.100 -0.069 0.000 0.644 144 G HN 0.661 nan 8.290 nan 0.000 0.508 145 E N 0.303 120.468 120.200 -0.059 0.000 2.301 145 E HA 0.591 4.942 4.350 0.002 0.000 0.275 145 E C 0.091 176.648 176.600 -0.072 0.000 1.030 145 E CA -0.404 55.978 56.400 -0.030 0.000 0.852 145 E CB 1.476 31.190 29.700 0.024 0.000 1.060 145 E HN 0.371 nan 8.360 nan 0.000 0.401 146 M N 2.152 121.725 119.600 -0.045 0.000 2.404 146 M HA 0.223 4.704 4.480 0.002 0.000 0.338 146 M C 0.031 176.316 176.300 -0.026 0.000 1.150 146 M CA -0.384 54.876 55.300 -0.067 0.000 1.016 146 M CB 1.314 33.897 32.600 -0.028 0.000 1.672 146 M HN 0.631 nan 8.290 nan 0.000 0.448 147 S N 2.866 118.541 115.700 -0.043 0.000 2.625 147 S HA 0.783 5.254 4.470 0.002 0.000 0.262 147 S C 0.224 174.822 174.600 -0.003 0.000 1.223 147 S CA -0.335 57.833 58.200 -0.054 0.000 0.993 147 S CB 0.838 63.990 63.200 -0.081 0.000 1.051 147 S HN 0.868 nan 8.310 nan 0.000 0.562 148 G N -0.819 107.970 108.800 -0.019 0.000 2.938 148 G HA2 0.629 4.589 3.960 0.002 0.000 0.258 148 G HA3 0.629 4.589 3.960 0.002 0.000 0.258 148 G C -3.199 171.730 174.900 0.048 0.000 1.356 148 G CA -2.132 42.990 45.100 0.037 0.000 1.052 148 G HN 0.563 nan 8.290 nan 0.000 0.550 149 P HA 0.259 nan 4.420 nan 0.000 0.262 149 P C -0.636 176.646 177.300 -0.031 0.000 1.199 149 P CA 0.017 63.097 63.100 -0.032 0.000 0.763 149 P CB 1.025 32.713 31.700 -0.019 0.000 0.790 150 V N 5.867 125.736 119.914 -0.074 0.000 2.409 150 V HA 0.390 4.511 4.120 0.002 0.000 0.291 150 V C -0.218 175.922 176.094 0.077 0.000 1.020 150 V CA -0.426 61.918 62.300 0.074 0.000 0.848 150 V CB 0.753 32.614 31.823 0.063 0.000 0.990 150 V HN 0.311 nan 8.190 nan 0.000 0.430 151 F N 3.194 123.288 119.950 0.240 0.000 2.404 151 F HA 0.752 5.280 4.527 0.002 0.000 0.339 151 F C 0.809 176.771 175.800 0.270 0.000 1.105 151 F CA -0.298 57.860 58.000 0.263 0.000 1.087 151 F CB 1.962 41.072 39.000 0.184 0.000 1.143 151 F HN 0.627 nan 8.300 nan 0.000 0.491 152 T N -2.582 112.260 114.554 0.479 0.000 2.654 152 T HA 0.304 4.654 4.350 0.002 0.000 0.289 152 T C 0.278 175.147 174.700 0.281 0.000 1.062 152 T CA -0.720 61.593 62.100 0.355 0.000 1.041 152 T CB 1.337 70.422 68.868 0.363 0.000 1.417 152 T HN 0.307 nan 8.240 nan 0.000 0.510 153 D N 0.544 121.058 120.400 0.190 0.000 2.224 153 D HA 0.044 4.685 4.640 0.002 0.000 0.205 153 D C 2.168 178.520 176.300 0.087 0.000 0.965 153 D CA 0.986 55.065 54.000 0.132 0.000 0.852 153 D CB -0.279 40.573 40.800 0.086 0.000 0.947 153 D HN 0.459 nan 8.370 nan 0.000 0.494 154 S N -0.475 115.287 115.700 0.104 0.000 2.383 154 S HA 0.201 4.672 4.470 0.002 0.000 0.227 154 S C 1.362 175.891 174.600 -0.119 0.000 1.026 154 S CA 0.926 59.142 58.200 0.026 0.000 0.981 154 S CB 0.396 63.669 63.200 0.121 0.000 0.818 154 S HN 0.517 nan 8.310 nan 0.000 0.472 155 G N 0.340 109.097 108.800 -0.072 0.000 2.384 155 G HA2 0.165 4.125 3.960 0.002 0.000 0.150 155 G HA3 0.165 4.125 3.960 0.002 0.000 0.150 155 G C -1.637 173.208 174.900 -0.091 0.000 1.269 155 G CA -0.855 44.127 45.100 -0.197 0.000 1.094 155 G HN 0.204 nan 8.290 nan 0.000 0.467 156 I N 1.613 122.041 120.570 -0.237 0.000 2.441 156 I HA 0.625 4.795 4.170 0.002 0.000 0.295 156 I C -0.273 175.647 176.117 -0.328 0.000 0.994 156 I CA -0.822 60.293 61.300 -0.308 0.000 1.144 156 I CB 1.919 39.701 38.000 -0.364 0.000 1.314 156 I HN 0.522 nan 8.210 nan 0.000 0.445 157 H N 4.980 124.049 119.070 -0.001 0.000 2.855 157 H HA 0.705 5.262 4.556 0.002 0.000 0.363 157 H C -0.918 174.471 175.328 0.101 0.000 1.185 157 H CA -0.879 55.256 56.048 0.146 0.000 1.174 157 H CB 1.843 31.834 29.762 0.382 0.000 1.857 157 H HN 0.365 nan 8.280 nan 0.000 0.565 158 I N 1.890 122.664 120.570 0.341 0.000 2.478 158 I HA 0.329 4.500 4.170 0.002 0.000 0.287 158 I C -0.834 175.514 176.117 0.385 0.000 1.042 158 I CA -0.354 61.122 61.300 0.294 0.000 1.067 158 I CB 1.467 39.667 38.000 0.333 0.000 1.233 158 I HN 0.259 nan 8.210 nan 0.000 0.431 159 I N 6.507 127.172 120.570 0.158 0.000 2.441 159 I HA 0.433 4.604 4.170 0.002 0.000 0.295 159 I C -0.960 175.067 176.117 -0.149 0.000 0.994 159 I CA -0.866 60.453 61.300 0.031 0.000 1.144 159 I CB 2.212 40.069 38.000 -0.238 0.000 1.314 159 I HN 0.329 nan 8.210 nan 0.000 0.445 160 L N 6.765 127.799 121.223 -0.316 0.000 2.343 160 L HA 0.474 4.815 4.340 0.002 0.000 0.278 160 L C -0.334 176.375 176.870 -0.268 0.000 0.996 160 L CA -0.300 54.250 54.840 -0.483 0.000 0.831 160 L CB 1.322 42.698 42.059 -1.139 0.000 1.232 160 L HN 0.549 nan 8.230 nan 0.000 0.413 161 R N 2.236 122.616 120.500 -0.201 0.000 2.234 161 R HA 0.350 4.691 4.340 0.002 0.000 0.324 161 R C 0.446 176.660 176.300 -0.142 0.000 1.054 161 R CA 0.653 56.656 56.100 -0.162 0.000 0.912 161 R CB 0.974 31.170 30.300 -0.174 0.000 1.030 161 R HN 0.876 nan 8.270 nan 0.000 0.455 162 T N -0.306 114.178 114.554 -0.116 0.000 2.990 162 T HA 0.239 4.590 4.350 0.002 0.000 0.250 162 T C 0.339 174.990 174.700 -0.082 0.000 1.041 162 T CA 0.047 62.094 62.100 -0.087 0.000 1.010 162 T CB 0.396 69.232 68.868 -0.054 0.000 1.003 162 T HN 0.619 nan 8.240 nan 0.000 0.499 163 E N 0.000 120.135 120.200 -0.108 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 163 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440