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 1q03_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAEG DATA SEQUENCE GGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPVS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.264 121.954 118.700 -0.016 0.000 2.408 2 N HA 0.485 5.225 4.740 -0.001 0.000 0.257 2 N C -0.556 174.870 175.510 -0.140 0.000 1.064 2 N CA 0.064 53.089 53.050 -0.043 0.000 0.952 2 N CB 1.639 40.136 38.487 0.016 0.000 1.093 2 N HN 0.314 nan 8.380 nan 0.000 0.490 3 L N 3.416 124.526 121.223 -0.189 0.000 2.344 3 L HA 0.572 4.911 4.340 -0.001 0.000 0.272 3 L C -1.874 174.936 176.870 -0.099 0.000 1.035 3 L CA -1.878 52.844 54.840 -0.196 0.000 0.807 3 L CB 1.391 43.290 42.059 -0.268 0.000 1.237 3 L HN 0.258 nan 8.230 nan 0.000 0.442 4 P HA 0.194 nan 4.420 nan 0.000 0.277 4 P C -2.200 175.058 177.300 -0.070 0.000 1.240 4 P CA -1.306 61.760 63.100 -0.057 0.000 0.798 4 P CB 0.516 32.190 31.700 -0.044 0.000 0.979 5 P HA 0.006 nan 4.420 nan 0.000 0.229 5 P C 0.959 178.199 177.300 -0.100 0.000 1.160 5 P CA 0.498 63.557 63.100 -0.067 0.000 0.777 5 P CB -0.088 31.586 31.700 -0.044 0.000 0.814 6 G N 1.355 110.085 108.800 -0.117 0.000 2.716 6 G HA2 0.216 4.175 3.960 -0.001 0.000 0.251 6 G HA3 0.216 4.175 3.960 -0.001 0.000 0.251 6 G C -0.042 174.668 174.900 -0.317 0.000 1.224 6 G CA -0.290 44.712 45.100 -0.163 0.000 0.891 6 G HN 0.437 nan 8.290 nan 0.000 0.561 7 N N -2.915 115.586 118.700 -0.332 0.000 2.653 7 N HA 0.449 5.189 4.740 -0.001 0.000 0.294 7 N C -0.789 174.426 175.510 -0.492 0.000 1.305 7 N CA -0.945 51.824 53.050 -0.469 0.000 0.827 7 N CB 0.993 39.363 38.487 -0.195 0.000 1.415 7 N HN 0.363 nan 8.380 nan 0.000 0.546 8 Y N -1.241 119.077 120.300 0.030 0.000 2.636 8 Y HA 0.440 4.990 4.550 -0.001 0.000 0.260 8 Y C 1.162 177.076 175.900 0.024 0.000 1.177 8 Y CA -0.586 57.533 58.100 0.032 0.000 1.209 8 Y CB 0.112 38.597 38.460 0.042 0.000 1.166 8 Y HN 0.471 nan 8.280 nan 0.000 0.531 9 K N 1.002 121.458 120.400 0.094 0.000 2.026 9 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 9 K C 0.360 176.993 176.600 0.054 0.000 1.048 9 K CA 1.273 57.600 56.287 0.067 0.000 0.929 9 K CB 0.083 32.602 32.500 0.030 0.000 0.713 9 K HN 0.212 nan 8.250 nan 0.000 0.439 10 K N 0.787 121.212 120.400 0.042 0.000 2.221 10 K HA 0.292 4.612 4.320 -0.001 0.000 0.243 10 K C -2.599 174.022 176.600 0.034 0.000 0.968 10 K CA -2.364 53.940 56.287 0.028 0.000 0.846 10 K CB 1.492 33.998 32.500 0.011 0.000 1.141 10 K HN -0.123 nan 8.250 nan 0.000 0.434 11 P HA 0.069 nan 4.420 nan 0.000 0.271 11 P C -0.952 176.353 177.300 0.008 0.000 1.233 11 P CA -0.095 63.009 63.100 0.007 0.000 0.789 11 P CB 0.743 32.432 31.700 -0.018 0.000 0.951 12 K N 0.601 121.007 120.400 0.009 0.000 2.466 12 K HA 0.575 4.895 4.320 -0.001 0.000 0.260 12 K C -0.509 176.096 176.600 0.008 0.000 1.011 12 K CA -0.916 55.383 56.287 0.020 0.000 0.871 12 K CB 1.552 34.086 32.500 0.057 0.000 1.404 12 K HN 0.423 nan 8.250 nan 0.000 0.450 13 L N 1.950 123.194 121.223 0.035 0.000 2.322 13 L HA 0.488 4.828 4.340 -0.001 0.000 0.281 13 L C -0.180 176.816 176.870 0.211 0.000 1.014 13 L CA -0.874 54.001 54.840 0.057 0.000 0.815 13 L CB 1.123 43.149 42.059 -0.055 0.000 1.247 13 L HN 0.283 nan 8.230 nan 0.000 0.421 14 L N 4.091 125.460 121.223 0.243 0.000 2.315 14 L HA 0.264 4.603 4.340 -0.001 0.000 0.278 14 L C -0.610 176.613 176.870 0.587 0.000 1.088 14 L CA -0.436 54.598 54.840 0.323 0.000 0.899 14 L CB 0.163 42.233 42.059 0.019 0.000 1.277 14 L HN 0.482 nan 8.230 nan 0.000 0.431 15 Y N 3.376 123.953 120.300 0.463 0.000 2.359 15 Y HA 0.157 4.707 4.550 -0.001 0.000 0.334 15 Y C 0.078 176.073 175.900 0.158 0.000 1.058 15 Y CA -0.249 58.038 58.100 0.312 0.000 1.244 15 Y CB 0.985 39.594 38.460 0.250 0.000 1.187 15 Y HN 0.537 nan 8.280 nan 0.000 0.510 16 C N 6.972 125.902 119.300 -0.617 0.000 2.273 16 C HA 0.299 4.759 4.460 -0.001 0.000 0.328 16 C C 1.464 175.893 174.990 -0.935 0.000 1.275 16 C CA 0.159 58.678 59.018 -0.832 0.000 1.704 16 C CB -0.861 26.434 27.740 -0.742 0.000 2.326 16 C HN 1.061 nan 8.230 nan 0.000 0.517 17 S N 4.267 119.604 115.700 -0.605 0.000 2.474 17 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 17 S C 1.621 176.043 174.600 -0.296 0.000 0.997 17 S CA 1.413 59.415 58.200 -0.331 0.000 0.949 17 S CB -0.438 62.715 63.200 -0.079 0.000 0.766 17 S HN 0.881 nan 8.310 nan 0.000 0.517 18 N N 2.887 121.375 118.700 -0.353 0.000 2.013 18 N HA -0.045 4.695 4.740 -0.001 0.000 0.195 18 N C 1.458 176.866 175.510 -0.169 0.000 1.051 18 N CA 2.061 54.964 53.050 -0.244 0.000 0.851 18 N CB -0.897 37.434 38.487 -0.259 0.000 1.044 18 N HN 0.524 nan 8.380 nan 0.000 0.422 19 G N -2.972 105.739 108.800 -0.148 0.000 3.596 19 G HA2 0.391 4.351 3.960 -0.001 0.000 0.274 19 G HA3 0.391 4.351 3.960 -0.001 0.000 0.274 19 G C 0.508 175.250 174.900 -0.264 0.000 1.007 19 G CA 0.214 45.272 45.100 -0.071 0.000 0.825 19 G HN 0.646 nan 8.290 nan 0.000 0.508 20 G N 0.247 108.796 108.800 -0.419 0.000 2.176 20 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 20 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 20 G C -0.006 174.454 174.900 -0.735 0.000 1.024 20 G CA 0.281 45.024 45.100 -0.595 0.000 0.755 20 G HN 0.718 nan 8.290 nan 0.000 0.507 21 H N -1.269 117.463 119.070 -0.563 0.000 2.483 21 H HA 0.673 5.228 4.556 -0.000 0.000 0.338 21 H C 0.011 175.095 175.328 -0.406 0.000 1.152 21 H CA -0.450 55.353 56.048 -0.409 0.000 1.264 21 H CB 0.721 30.369 29.762 -0.191 0.000 1.510 21 H HN 0.123 nan 8.280 nan 0.000 0.530 22 F N 1.340 121.387 119.950 0.162 0.000 2.404 22 F HA 0.174 4.700 4.527 -0.001 0.000 0.339 22 F C 0.051 175.940 175.800 0.149 0.000 1.105 22 F CA -0.979 57.122 58.000 0.168 0.000 1.087 22 F CB 0.627 39.719 39.000 0.153 0.000 1.143 22 F HN 0.286 nan 8.300 nan 0.000 0.491 23 L N 4.332 125.753 121.223 0.330 0.000 2.499 23 L HA 0.240 4.579 4.340 -0.001 0.000 0.273 23 L C -0.029 176.918 176.870 0.129 0.000 1.195 23 L CA 0.364 55.308 54.840 0.173 0.000 0.882 23 L CB 0.063 42.143 42.059 0.035 0.000 1.133 23 L HN 0.713 nan 8.230 nan 0.000 0.483 24 R N 5.373 125.928 120.500 0.092 0.000 2.575 24 R HA 0.604 4.944 4.340 -0.001 0.000 0.293 24 R C -1.475 174.848 176.300 0.038 0.000 0.983 24 R CA -0.617 55.534 56.100 0.085 0.000 0.887 24 R CB 1.043 31.412 30.300 0.115 0.000 1.184 24 R HN 0.738 nan 8.270 nan 0.000 0.445 25 I N 6.638 127.230 120.570 0.037 0.000 2.405 25 I HA 0.230 4.399 4.170 -0.001 0.000 0.280 25 I C -0.122 175.978 176.117 -0.029 0.000 1.027 25 I CA -0.638 60.663 61.300 0.001 0.000 1.161 25 I CB 1.277 39.269 38.000 -0.014 0.000 1.300 25 I HN 0.450 nan 8.210 nan 0.000 0.463 26 L N 7.358 128.527 121.223 -0.090 0.000 2.452 26 L HA 0.177 4.517 4.340 -0.001 0.000 0.267 26 L C -1.195 175.548 176.870 -0.211 0.000 1.188 26 L CA -1.295 53.397 54.840 -0.247 0.000 0.821 26 L CB 0.346 42.302 42.059 -0.171 0.000 1.102 26 L HN 0.283 nan 8.230 nan 0.000 0.470 27 P HA -0.204 nan 4.420 nan 0.000 0.216 27 P C 0.698 177.960 177.300 -0.063 0.000 1.150 27 P CA 1.291 64.307 63.100 -0.140 0.000 0.843 27 P CB 0.007 31.625 31.700 -0.136 0.000 0.787 28 D N -1.870 118.491 120.400 -0.065 0.000 2.363 28 D HA 0.026 4.665 4.640 -0.001 0.000 0.226 28 D C 1.412 177.715 176.300 0.005 0.000 1.020 28 D CA 0.854 54.840 54.000 -0.023 0.000 0.892 28 D CB -0.878 39.907 40.800 -0.025 0.000 0.900 28 D HN 0.275 nan 8.370 nan 0.000 0.531 29 G N 0.059 108.864 108.800 0.009 0.000 2.194 29 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 29 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 29 G C 0.499 175.440 174.900 0.069 0.000 0.987 29 G CA 0.361 45.498 45.100 0.061 0.000 0.635 29 G HN 0.752 nan 8.290 nan 0.000 0.520 30 T N -1.114 113.456 114.554 0.026 0.000 2.899 30 T HA 0.654 5.003 4.350 -0.001 0.000 0.295 30 T C 0.010 174.720 174.700 0.017 0.000 1.033 30 T CA -0.099 62.017 62.100 0.028 0.000 1.084 30 T CB 2.687 71.557 68.868 0.003 0.000 0.979 30 T HN 0.904 nan 8.240 nan 0.000 0.532 31 V N 3.229 123.157 119.914 0.024 0.000 2.656 31 V HA 0.692 4.812 4.120 -0.001 0.000 0.307 31 V C -0.686 175.409 176.094 0.003 0.000 1.051 31 V CA -0.659 61.647 62.300 0.010 0.000 0.893 31 V CB 1.715 33.545 31.823 0.011 0.000 0.999 31 V HN 1.269 nan 8.190 nan 0.000 0.426 32 D N 2.544 122.946 120.400 0.003 0.000 3.376 32 D HA 0.593 5.233 4.640 -0.001 0.000 0.344 32 D C -0.315 175.992 176.300 0.011 0.000 1.428 32 D CA -0.032 53.960 54.000 -0.013 0.000 0.949 32 D CB 1.343 42.129 40.800 -0.023 0.000 1.451 32 D HN 0.816 nan 8.370 nan 0.000 0.578 33 G N -1.670 107.121 108.800 -0.016 0.000 2.612 33 G HA2 0.565 4.525 3.960 -0.001 0.000 0.298 33 G HA3 0.565 4.525 3.960 -0.001 0.000 0.298 33 G C -1.444 173.555 174.900 0.165 0.000 1.336 33 G CA -0.452 44.686 45.100 0.064 0.000 0.953 33 G HN 0.545 nan 8.290 nan 0.000 0.482 34 T N -0.660 114.068 114.554 0.290 0.000 2.916 34 T HA 0.426 4.776 4.350 -0.001 0.000 0.305 34 T C 0.673 175.526 174.700 0.254 0.000 1.119 34 T CA -0.670 61.611 62.100 0.303 0.000 1.008 34 T CB 1.596 70.599 68.868 0.225 0.000 1.129 34 T HN 0.401 nan 8.240 nan 0.000 0.480 35 R N 1.296 121.856 120.500 0.101 0.000 2.310 35 R HA 0.112 4.452 4.340 -0.001 0.000 0.202 35 R C -0.199 176.226 176.300 0.208 0.000 0.933 35 R CA -0.052 56.031 56.100 -0.028 0.000 1.054 35 R CB 0.103 30.295 30.300 -0.180 0.000 0.985 35 R HN 0.520 nan 8.270 nan 0.000 0.489 36 D N 1.282 121.824 120.400 0.237 0.000 2.374 36 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 36 D C 0.808 177.240 176.300 0.221 0.000 1.229 36 D CA -0.011 54.110 54.000 0.201 0.000 0.895 36 D CB 0.594 41.470 40.800 0.128 0.000 1.046 36 D HN -0.053 nan 8.370 nan 0.000 0.498 37 R N 1.793 122.425 120.500 0.219 0.000 2.293 37 R HA -0.091 4.248 4.340 -0.001 0.000 0.219 37 R C 1.585 177.844 176.300 -0.068 0.000 1.091 37 R CA 1.132 57.236 56.100 0.007 0.000 1.004 37 R CB -0.155 30.176 30.300 0.052 0.000 0.865 37 R HN 0.448 nan 8.270 nan 0.000 0.469 38 S N -0.134 115.564 115.700 -0.004 0.000 2.575 38 S HA -0.028 4.442 4.470 -0.001 0.000 0.215 38 S C 0.548 175.132 174.600 -0.027 0.000 0.966 38 S CA -0.489 57.697 58.200 -0.024 0.000 0.911 38 S CB 0.109 63.308 63.200 -0.003 0.000 0.780 38 S HN 0.112 nan 8.310 nan 0.000 0.514 39 D N 1.599 121.997 120.400 -0.004 0.000 2.443 39 D HA 0.006 4.646 4.640 -0.001 0.000 0.239 39 D C 0.373 176.636 176.300 -0.062 0.000 1.136 39 D CA 0.237 54.245 54.000 0.013 0.000 0.879 39 D CB 0.794 41.642 40.800 0.080 0.000 1.195 39 D HN 0.200 nan 8.370 nan 0.000 0.443 40 Q N 2.110 121.832 119.800 -0.129 0.000 2.320 40 Q HA -0.012 4.328 4.340 -0.001 0.000 0.201 40 Q C 0.082 175.792 176.000 -0.484 0.000 0.910 40 Q CA 0.390 56.011 55.803 -0.303 0.000 0.946 40 Q CB 0.067 28.582 28.738 -0.372 0.000 1.062 40 Q HN 0.535 nan 8.270 nan 0.000 0.503 41 H N -0.441 118.618 119.070 -0.018 0.000 2.475 41 H HA 0.223 4.779 4.556 -0.001 0.000 0.276 41 H C 1.293 176.610 175.328 -0.017 0.000 1.126 41 H CA -0.047 55.990 56.048 -0.018 0.000 1.023 41 H CB 0.265 30.024 29.762 -0.006 0.000 1.669 41 H HN 0.169 nan 8.280 nan 0.000 0.573 42 I N -2.649 117.934 120.570 0.021 0.000 4.082 42 I HA 0.254 4.424 4.170 -0.001 0.000 0.337 42 I C -0.390 175.700 176.117 -0.044 0.000 1.352 42 I CA -0.403 60.905 61.300 0.014 0.000 1.097 42 I CB 0.431 38.434 38.000 0.004 0.000 1.048 42 I HN -0.133 nan 8.210 nan 0.000 0.393 43 Q N 3.092 122.850 119.800 -0.070 0.000 2.323 43 Q HA 0.588 4.928 4.340 -0.001 0.000 0.257 43 Q C -0.980 174.983 176.000 -0.062 0.000 1.022 43 Q CA 0.595 56.351 55.803 -0.077 0.000 0.919 43 Q CB 1.310 29.994 28.738 -0.089 0.000 1.220 43 Q HN 0.457 nan 8.270 nan 0.000 0.427 44 L N 2.068 123.258 121.223 -0.055 0.000 2.365 44 L HA 0.503 4.843 4.340 -0.001 0.000 0.273 44 L C -0.360 176.481 176.870 -0.047 0.000 1.000 44 L CA -1.209 53.592 54.840 -0.066 0.000 0.819 44 L CB 1.876 43.883 42.059 -0.085 0.000 1.284 44 L HN 0.417 nan 8.230 nan 0.000 0.418 45 Q N 2.688 122.454 119.800 -0.057 0.000 2.325 45 Q HA 0.583 4.922 4.340 -0.001 0.000 0.262 45 Q C -1.446 174.548 176.000 -0.011 0.000 0.968 45 Q CA -0.296 55.494 55.803 -0.022 0.000 0.877 45 Q CB 1.570 30.287 28.738 -0.035 0.000 1.253 45 Q HN 0.449 nan 8.270 nan 0.000 0.448 46 L N 2.373 123.626 121.223 0.049 0.000 2.360 46 L HA 0.721 5.061 4.340 -0.001 0.000 0.271 46 L C -0.404 176.436 176.870 -0.049 0.000 1.057 46 L CA -0.013 54.845 54.840 0.030 0.000 0.803 46 L CB 1.966 44.120 42.059 0.159 0.000 1.207 46 L HN 0.861 nan 8.230 nan 0.000 0.445 47 S N 0.541 116.102 115.700 -0.231 0.000 2.548 47 S HA 0.868 5.337 4.470 -0.001 0.000 0.276 47 S C -0.747 173.512 174.600 -0.569 0.000 1.129 47 S CA -0.834 57.190 58.200 -0.292 0.000 0.931 47 S CB 1.579 64.779 63.200 -0.001 0.000 1.068 47 S HN 0.783 nan 8.310 nan 0.000 0.480 48 A N 2.504 124.946 122.820 -0.630 0.000 2.409 48 A HA 0.639 4.959 4.320 -0.001 0.000 0.267 48 A C 0.565 178.025 177.584 -0.206 0.000 1.127 48 A CA -0.275 51.500 52.037 -0.437 0.000 0.795 48 A CB 0.103 19.063 19.000 -0.068 0.000 1.061 48 A HN 0.842 nan 8.150 nan 0.000 0.502 49 E N 2.066 122.135 120.200 -0.218 0.000 3.700 49 E HA 0.343 4.693 4.350 -0.001 0.000 0.357 49 E C 1.323 177.868 176.600 -0.093 0.000 0.577 49 E CA 0.325 56.607 56.400 -0.197 0.000 1.888 49 E CB -0.737 28.732 29.700 -0.385 0.000 2.230 49 E HN 0.720 nan 8.360 nan 0.000 0.479 50 G N -0.125 108.624 108.800 -0.083 0.000 2.647 50 G HA2 0.306 4.265 3.960 -0.001 0.000 0.271 50 G HA3 0.306 4.265 3.960 -0.001 0.000 0.271 50 G C 0.284 175.209 174.900 0.041 0.000 1.300 50 G CA 0.071 45.161 45.100 -0.015 0.000 0.997 50 G HN 0.247 nan 8.290 nan 0.000 0.533 51 G N -1.622 107.237 108.800 0.099 0.000 2.298 51 G HA2 0.509 4.469 3.960 -0.001 0.000 0.263 51 G HA3 0.509 4.469 3.960 -0.001 0.000 0.263 51 G C 1.241 176.311 174.900 0.283 0.000 1.229 51 G CA 0.728 45.955 45.100 0.212 0.000 0.976 51 G HN 1.981 nan 8.290 nan 0.000 0.459 52 G N 1.953 110.862 108.800 0.182 0.000 2.179 52 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 52 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 52 G C 0.240 175.187 174.900 0.079 0.000 0.977 52 G CA 0.614 45.756 45.100 0.070 0.000 0.641 52 G HN 0.787 nan 8.290 nan 0.000 0.533 53 E N -0.214 120.020 120.200 0.057 0.000 2.214 53 E HA 0.657 5.006 4.350 -0.001 0.000 0.274 53 E C 0.198 176.753 176.600 -0.074 0.000 0.977 53 E CA -0.416 55.986 56.400 0.003 0.000 0.827 53 E CB 2.695 32.361 29.700 -0.056 0.000 1.130 53 E HN 0.888 nan 8.360 nan 0.000 0.394 54 V N -0.754 119.137 119.914 -0.039 0.000 3.159 54 V HA 0.535 4.654 4.120 -0.001 0.000 0.308 54 V C -1.612 174.474 176.094 -0.015 0.000 1.190 54 V CA -0.949 61.283 62.300 -0.114 0.000 1.037 54 V CB 1.309 33.113 31.823 -0.032 0.000 1.060 54 V HN 0.542 nan 8.190 nan 0.000 0.437 55 Y N 1.086 121.415 120.300 0.050 0.000 2.446 55 Y HA 0.784 5.333 4.550 -0.001 0.000 0.338 55 Y C 0.095 176.025 175.900 0.050 0.000 1.055 55 Y CA -1.739 56.447 58.100 0.144 0.000 1.101 55 Y CB 1.961 40.549 38.460 0.214 0.000 1.221 55 Y HN 0.601 nan 8.280 nan 0.000 0.460 56 I N 3.313 124.018 120.570 0.225 0.000 2.439 56 I HA 0.337 4.507 4.170 -0.001 0.000 0.283 56 I C -0.707 175.372 176.117 -0.064 0.000 1.023 56 I CA -0.710 60.574 61.300 -0.027 0.000 1.100 56 I CB 1.477 39.338 38.000 -0.231 0.000 1.238 56 I HN 0.399 nan 8.210 nan 0.000 0.445 57 K N 4.516 124.829 120.400 -0.145 0.000 2.324 57 K HA 0.429 4.749 4.320 -0.001 0.000 0.253 57 K C -0.306 176.173 176.600 -0.203 0.000 0.932 57 K CA -0.466 55.645 56.287 -0.293 0.000 0.799 57 K CB 1.974 34.141 32.500 -0.556 0.000 1.154 57 K HN 0.495 nan 8.250 nan 0.000 0.425 58 S N 2.039 117.631 115.700 -0.180 0.000 2.516 58 S HA -0.014 4.456 4.470 -0.001 0.000 0.282 58 S C 1.132 175.666 174.600 -0.110 0.000 1.286 58 S CA 0.117 58.255 58.200 -0.102 0.000 1.066 58 S CB 0.486 63.659 63.200 -0.045 0.000 0.884 58 S HN 0.740 nan 8.310 nan 0.000 0.491 59 T N 1.898 116.400 114.554 -0.087 0.000 3.023 59 T HA 0.015 4.364 4.350 -0.001 0.000 0.266 59 T C 1.397 176.056 174.700 -0.069 0.000 1.093 59 T CA 0.911 62.962 62.100 -0.081 0.000 1.129 59 T CB -0.213 68.613 68.868 -0.069 0.000 0.899 59 T HN 0.645 nan 8.240 nan 0.000 0.491 60 E N 2.168 122.330 120.200 -0.062 0.000 2.076 60 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 60 E C 2.204 178.801 176.600 -0.005 0.000 0.979 60 E CA 1.711 58.076 56.400 -0.059 0.000 0.807 60 E CB -0.319 29.303 29.700 -0.130 0.000 0.761 60 E HN 0.710 nan 8.360 nan 0.000 0.454 61 T N -4.706 109.860 114.554 0.021 0.000 2.985 61 T HA 0.354 4.704 4.350 -0.001 0.000 0.254 61 T C 1.520 176.206 174.700 -0.024 0.000 1.021 61 T CA 0.519 62.634 62.100 0.025 0.000 0.957 61 T CB 0.566 69.473 68.868 0.064 0.000 1.047 61 T HN 0.302 nan 8.240 nan 0.000 0.511 62 G N 1.463 110.216 108.800 -0.078 0.000 2.179 62 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 62 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 62 G C -0.036 174.737 174.900 -0.212 0.000 0.977 62 G CA 0.184 45.197 45.100 -0.146 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.458 119.268 119.800 -0.123 0.000 2.392 63 Q HA 0.447 4.787 4.340 -0.001 0.000 0.262 63 Q C -0.482 175.413 176.000 -0.175 0.000 1.003 63 Q CA 0.080 55.843 55.803 -0.067 0.000 0.888 63 Q CB 0.501 29.231 28.738 -0.013 0.000 1.260 63 Q HN 0.445 nan 8.270 nan 0.000 0.435 64 Y N 0.919 121.155 120.300 -0.105 0.000 2.323 64 Y HA 0.239 4.789 4.550 -0.001 0.000 0.331 64 Y C 0.032 175.856 175.900 -0.127 0.000 1.092 64 Y CA -0.908 57.118 58.100 -0.123 0.000 1.150 64 Y CB 0.733 39.079 38.460 -0.190 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.472 65 L N 3.250 124.508 121.223 0.058 0.000 2.453 65 L HA 0.595 4.935 4.340 -0.001 0.000 0.272 65 L C -0.238 176.712 176.870 0.133 0.000 1.182 65 L CA 0.257 55.099 54.840 0.004 0.000 0.858 65 L CB -0.163 41.840 42.059 -0.094 0.000 1.120 65 L HN 0.742 nan 8.230 nan 0.000 0.474 66 A N 6.065 128.842 122.820 -0.072 0.000 2.606 66 A HA 0.699 5.018 4.320 -0.001 0.000 0.293 66 A C -1.264 176.334 177.584 0.024 0.000 1.082 66 A CA -0.663 51.314 52.037 -0.099 0.000 0.685 66 A CB 1.333 19.979 19.000 -0.590 0.000 1.284 66 A HN 0.777 nan 8.150 nan 0.000 0.408 67 M N 2.331 122.077 119.600 0.245 0.000 2.253 67 M HA 0.447 4.926 4.480 -0.001 0.000 0.314 67 M C -0.911 175.661 176.300 0.453 0.000 1.019 67 M CA -0.584 54.941 55.300 0.375 0.000 0.932 67 M CB 1.221 34.065 32.600 0.405 0.000 1.606 67 M HN 0.956 nan 8.290 nan 0.000 0.430 68 D N 2.020 122.695 120.400 0.458 0.000 2.414 68 D HA 0.064 4.704 4.640 -0.001 0.000 0.251 68 D C 0.755 177.216 176.300 0.268 0.000 1.252 68 D CA -0.234 53.958 54.000 0.319 0.000 0.999 68 D CB 0.389 41.231 40.800 0.069 0.000 1.093 68 D HN 0.599 nan 8.370 nan 0.000 0.515 69 T N -1.658 113.030 114.554 0.223 0.000 2.897 69 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 69 T C 0.510 175.338 174.700 0.214 0.000 1.084 69 T CA 1.184 63.434 62.100 0.251 0.000 1.123 69 T CB -0.431 68.547 68.868 0.183 0.000 0.865 69 T HN 0.341 nan 8.240 nan 0.000 0.496 70 D N -0.357 120.106 120.400 0.105 0.000 2.368 70 D HA 0.286 4.926 4.640 -0.001 0.000 0.218 70 D C 1.366 177.539 176.300 -0.211 0.000 1.112 70 D CA 0.613 54.621 54.000 0.014 0.000 0.834 70 D CB 0.259 41.052 40.800 -0.011 0.000 0.953 70 D HN 0.527 nan 8.370 nan 0.000 0.505 71 G N 1.031 109.687 108.800 -0.240 0.000 2.159 71 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.256 71 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.256 71 G C 0.269 175.052 174.900 -0.194 0.000 0.977 71 G CA -0.190 44.596 45.100 -0.523 0.000 0.652 71 G HN 0.323 nan 8.290 nan 0.000 0.531 72 L N 0.732 121.932 121.223 -0.038 0.000 2.312 72 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 72 L C 1.101 178.075 176.870 0.174 0.000 1.070 72 L CA -0.913 53.947 54.840 0.033 0.000 0.805 72 L CB 1.207 43.280 42.059 0.024 0.000 1.174 72 L HN 0.023 nan 8.230 nan 0.000 0.434 73 L N 3.948 125.257 121.223 0.144 0.000 2.397 73 L HA 0.304 4.644 4.340 -0.001 0.000 0.271 73 L C -0.560 176.452 176.870 0.238 0.000 1.148 73 L CA -0.153 54.792 54.840 0.176 0.000 0.825 73 L CB 0.491 42.599 42.059 0.082 0.000 1.117 73 L HN 0.513 nan 8.230 nan 0.000 0.456 74 Y N 0.391 120.736 120.300 0.075 0.000 2.638 74 Y HA 0.720 5.270 4.550 -0.001 0.000 0.335 74 Y C -0.255 175.685 175.900 0.066 0.000 1.155 74 Y CA -1.547 56.585 58.100 0.052 0.000 1.046 74 Y CB 1.171 39.658 38.460 0.046 0.000 1.303 74 Y HN 0.449 nan 8.280 nan 0.000 0.460 75 G N 1.188 110.022 108.800 0.056 0.000 2.329 75 G HA2 0.439 4.399 3.960 -0.001 0.000 0.309 75 G HA3 0.439 4.399 3.960 -0.001 0.000 0.309 75 G C -1.011 173.917 174.900 0.047 0.000 1.110 75 G CA -0.501 44.583 45.100 -0.028 0.000 0.923 75 G HN 0.705 nan 8.290 nan 0.000 0.430 76 S N 1.460 117.125 115.700 -0.059 0.000 2.541 76 S HA 0.180 4.649 4.470 -0.001 0.000 0.283 76 S C 1.194 175.881 174.600 0.145 0.000 1.196 76 S CA -0.540 57.719 58.200 0.099 0.000 1.062 76 S CB 1.751 64.958 63.200 0.012 0.000 1.009 76 S HN 0.692 nan 8.310 nan 0.000 0.502 77 Q N 1.909 121.790 119.800 0.135 0.000 2.187 77 Q HA 0.022 4.362 4.340 -0.001 0.000 0.199 77 Q C 0.389 176.464 176.000 0.126 0.000 0.957 77 Q CA 1.062 56.936 55.803 0.118 0.000 0.857 77 Q CB 0.107 28.893 28.738 0.080 0.000 0.929 77 Q HN 0.843 nan 8.270 nan 0.000 0.453 78 T N -1.435 113.138 114.554 0.031 0.000 2.906 78 T HA 0.535 4.885 4.350 -0.001 0.000 0.295 78 T C -2.861 171.597 174.700 -0.404 0.000 1.061 78 T CA -2.205 59.824 62.100 -0.118 0.000 1.000 78 T CB 1.988 70.809 68.868 -0.078 0.000 1.103 78 T HN -0.085 nan 8.240 nan 0.000 0.486 79 P HA 0.299 nan 4.420 nan 0.000 0.276 79 P C -1.188 175.866 177.300 -0.409 0.000 1.235 79 P CA -0.217 62.278 63.100 -1.008 0.000 0.772 79 P CB 0.545 31.410 31.700 -1.390 0.000 0.871 80 N N 1.102 119.653 118.700 -0.249 0.000 2.902 80 N HA 0.151 4.890 4.740 -0.001 0.000 0.268 80 N C 0.852 176.343 175.510 -0.031 0.000 1.450 80 N CA -0.769 52.226 53.050 -0.091 0.000 0.819 80 N CB 0.163 38.626 38.487 -0.041 0.000 1.540 80 N HN 0.183 nan 8.380 nan 0.000 0.545 81 E N -0.102 120.083 120.200 -0.025 0.000 2.333 81 E HA -0.206 4.143 4.350 -0.001 0.000 0.198 81 E C 0.212 176.770 176.600 -0.071 0.000 1.007 81 E CA 1.374 57.748 56.400 -0.043 0.000 0.845 81 E CB -0.562 29.100 29.700 -0.062 0.000 0.766 81 E HN 0.827 nan 8.360 nan 0.000 0.507 82 E N -0.280 119.903 120.200 -0.028 0.000 2.481 82 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 82 E C 1.079 177.604 176.600 -0.126 0.000 1.047 82 E CA 0.568 56.957 56.400 -0.018 0.000 0.867 82 E CB -0.049 29.745 29.700 0.157 0.000 0.858 82 E HN 0.311 nan 8.360 nan 0.000 0.513 83 C N 0.649 119.901 119.300 -0.080 0.000 2.791 83 C HA 0.250 4.709 4.460 -0.001 0.000 0.270 83 C C 0.956 175.984 174.990 0.063 0.000 1.257 83 C CA -0.523 58.512 59.018 0.027 0.000 1.699 83 C CB -0.730 27.044 27.740 0.056 0.000 1.904 83 C HN 0.237 nan 8.230 nan 0.000 0.603 84 L N 1.121 122.250 121.223 -0.157 0.000 2.292 84 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 84 L C -0.672 175.932 176.870 -0.444 0.000 1.065 84 L CA 0.142 54.877 54.840 -0.175 0.000 0.806 84 L CB 0.661 42.623 42.059 -0.163 0.000 1.175 84 L HN 0.133 nan 8.230 nan 0.000 0.431 85 F N 2.739 122.722 119.950 0.055 0.000 2.563 85 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 85 F C -0.227 175.630 175.800 0.095 0.000 1.076 85 F CA -0.720 57.344 58.000 0.107 0.000 0.921 85 F CB 1.692 40.809 39.000 0.195 0.000 1.209 85 F HN 0.129 nan 8.300 nan 0.000 0.462 86 L N 2.269 123.642 121.223 0.250 0.000 2.261 86 L HA 0.336 4.676 4.340 -0.001 0.000 0.289 86 L C 0.009 176.949 176.870 0.116 0.000 1.059 86 L CA -0.301 54.623 54.840 0.141 0.000 0.816 86 L CB 0.851 42.962 42.059 0.087 0.000 1.191 86 L HN 0.648 nan 8.230 nan 0.000 0.431 87 E N 5.225 125.465 120.200 0.067 0.000 2.152 87 E HA 0.282 4.631 4.350 -0.001 0.000 0.285 87 E C -0.771 175.744 176.600 -0.143 0.000 1.043 87 E CA -0.627 55.691 56.400 -0.136 0.000 0.839 87 E CB 0.654 30.383 29.700 0.047 0.000 1.069 87 E HN 0.446 nan 8.360 nan 0.000 0.399 88 R N 3.198 123.593 120.500 -0.175 0.000 2.837 88 R HA 0.389 4.728 4.340 -0.001 0.000 0.271 88 R C -0.738 175.536 176.300 -0.042 0.000 0.993 88 R CA -1.138 54.916 56.100 -0.076 0.000 0.931 88 R CB 1.131 31.455 30.300 0.040 0.000 1.206 88 R HN 0.531 nan 8.270 nan 0.000 0.474 89 L N 1.092 122.309 121.223 -0.010 0.000 2.418 89 L HA 0.350 4.689 4.340 -0.001 0.000 0.265 89 L C -0.333 176.601 176.870 0.106 0.000 1.143 89 L CA 0.291 55.151 54.840 0.033 0.000 0.809 89 L CB 0.696 42.765 42.059 0.015 0.000 1.124 89 L HN 0.592 nan 8.230 nan 0.000 0.456 90 E N 1.995 122.290 120.200 0.158 0.000 2.331 90 E HA 0.311 4.660 4.350 -0.001 0.000 0.275 90 E C -0.822 175.927 176.600 0.249 0.000 0.895 90 E CA -0.296 56.227 56.400 0.206 0.000 0.753 90 E CB 1.195 31.032 29.700 0.229 0.000 1.216 90 E HN 0.597 nan 8.360 nan 0.000 0.434 91 E N 2.645 122.963 120.200 0.196 0.000 2.539 91 E HA -0.330 4.019 4.350 -0.001 0.000 0.253 91 E C -0.659 176.042 176.600 0.168 0.000 1.145 91 E CA 0.805 57.322 56.400 0.195 0.000 0.738 91 E CB -1.559 28.318 29.700 0.294 0.000 1.308 91 E HN 0.782 nan 8.360 nan 0.000 0.409 92 N N -2.044 116.730 118.700 0.124 0.000 2.693 92 N HA -0.283 4.456 4.740 -0.001 0.000 0.249 92 N C 0.323 175.905 175.510 0.120 0.000 1.119 92 N CA 1.668 54.772 53.050 0.090 0.000 0.717 92 N CB -0.824 37.696 38.487 0.055 0.000 1.071 92 N HN 0.648 nan 8.380 nan 0.000 0.555 93 H N -2.737 116.314 119.070 -0.033 0.000 2.129 93 H HA 0.242 4.798 4.556 -0.001 0.000 0.165 93 H C -0.384 174.821 175.328 -0.206 0.000 0.928 93 H CA 0.197 56.132 56.048 -0.188 0.000 0.904 93 H CB 0.269 29.797 29.762 -0.390 0.000 0.940 93 H HN 0.175 nan 8.280 nan 0.000 0.394 94 Y N 0.926 121.211 120.300 -0.025 0.000 2.334 94 Y HA 0.394 4.944 4.550 -0.001 0.000 0.325 94 Y C 0.161 176.058 175.900 -0.004 0.000 1.308 94 Y CA -0.688 57.378 58.100 -0.058 0.000 1.389 94 Y CB 0.515 38.992 38.460 0.028 0.000 1.328 94 Y HN 0.157 nan 8.280 nan 0.000 0.532 95 N N -0.087 118.756 118.700 0.238 0.000 2.399 95 N HA 0.453 5.192 4.740 -0.001 0.000 0.295 95 N C -0.968 174.604 175.510 0.103 0.000 1.048 95 N CA -0.648 52.453 53.050 0.084 0.000 0.886 95 N CB 1.579 40.134 38.487 0.114 0.000 1.185 95 N HN 0.639 nan 8.380 nan 0.000 0.487 96 T N -1.518 112.966 114.554 -0.117 0.000 2.907 96 T HA 0.634 4.984 4.350 -0.001 0.000 0.292 96 T C -1.261 173.243 174.700 -0.327 0.000 1.043 96 T CA -0.635 61.489 62.100 0.041 0.000 1.003 96 T CB 0.900 69.916 68.868 0.246 0.000 1.084 96 T HN 0.283 nan 8.240 nan 0.000 0.483 97 Y N 0.613 121.080 120.300 0.278 0.000 2.327 97 Y HA 0.576 5.126 4.550 -0.001 0.000 0.325 97 Y C -0.180 175.886 175.900 0.278 0.000 0.999 97 Y CA -1.141 57.067 58.100 0.181 0.000 1.195 97 Y CB 1.370 39.759 38.460 -0.118 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 2.306 123.045 120.570 0.282 0.000 2.359 98 I HA 0.223 4.393 4.170 -0.001 0.000 0.294 98 I C 0.352 176.617 176.117 0.247 0.000 0.987 98 I CA -0.827 60.510 61.300 0.062 0.000 1.225 98 I CB 1.713 39.573 38.000 -0.233 0.000 1.366 98 I HN 0.556 nan 8.210 nan 0.000 0.466 99 S N 5.908 121.750 115.700 0.237 0.000 2.555 99 S HA -0.034 4.436 4.470 -0.001 0.000 0.293 99 S C 1.207 175.751 174.600 -0.094 0.000 1.248 99 S CA -0.055 58.158 58.200 0.022 0.000 1.096 99 S CB 0.339 63.675 63.200 0.226 0.000 0.881 99 S HN 0.763 nan 8.310 nan 0.000 0.498 100 K N 4.108 124.383 120.400 -0.208 0.000 2.026 100 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 100 K C 2.017 178.497 176.600 -0.200 0.000 1.048 100 K CA 1.639 57.831 56.287 -0.159 0.000 0.929 100 K CB -0.254 32.151 32.500 -0.158 0.000 0.713 100 K HN 0.587 nan 8.250 nan 0.000 0.439 101 K N 0.298 120.542 120.400 -0.260 0.000 2.152 101 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 101 K C 0.712 176.923 176.600 -0.650 0.000 1.048 101 K CA 1.627 57.665 56.287 -0.415 0.000 0.933 101 K CB -0.011 32.234 32.500 -0.425 0.000 0.721 101 K HN 0.396 nan 8.250 nan 0.000 0.447 102 H N -1.388 117.531 119.070 -0.252 0.000 2.510 102 H HA 0.359 4.914 4.556 -0.001 0.000 0.266 102 H C 0.918 176.012 175.328 -0.390 0.000 1.146 102 H CA 0.408 56.178 56.048 -0.462 0.000 0.993 102 H CB 0.686 29.983 29.762 -0.775 0.000 1.727 102 H HN 0.241 nan 8.280 nan 0.000 0.590 103 A N 1.644 124.353 122.820 -0.186 0.000 1.940 103 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 103 A C 2.336 179.837 177.584 -0.138 0.000 1.176 103 A CA 1.705 53.656 52.037 -0.143 0.000 0.631 103 A CB -0.049 18.891 19.000 -0.100 0.000 0.814 103 A HN 0.415 nan 8.150 nan 0.000 0.446 104 E N 0.909 121.016 120.200 -0.154 0.000 2.267 104 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 104 E C 1.010 177.548 176.600 -0.103 0.000 0.998 104 E CA 1.622 57.956 56.400 -0.111 0.000 0.830 104 E CB -0.407 29.225 29.700 -0.113 0.000 0.751 104 E HN 0.677 nan 8.360 nan 0.000 0.491 105 K N 0.382 120.663 120.400 -0.198 0.000 2.399 105 K HA 0.122 4.442 4.320 -0.001 0.000 0.204 105 K C -0.377 176.242 176.600 0.032 0.000 1.023 105 K CA -0.120 56.090 56.287 -0.129 0.000 1.127 105 K CB 0.187 32.483 32.500 -0.340 0.000 0.856 105 K HN -0.080 nan 8.250 nan 0.000 0.514 106 N N 0.868 119.538 118.700 -0.049 0.000 2.714 106 N HA -0.168 4.572 4.740 -0.001 0.000 0.253 106 N C -1.582 173.932 175.510 0.006 0.000 1.024 106 N CA 0.773 53.743 53.050 -0.134 0.000 0.726 106 N CB -1.117 37.388 38.487 0.030 0.000 0.908 106 N HN 0.256 nan 8.380 nan 0.000 0.542 107 W N 0.800 121.985 121.300 -0.191 0.000 2.332 107 W HA 0.467 5.127 4.660 -0.001 0.000 0.306 107 W C 0.549 177.010 176.519 -0.096 0.000 1.149 107 W CA -0.546 56.770 57.345 -0.048 0.000 1.271 107 W CB -0.335 29.135 29.460 0.017 0.000 1.243 107 W HN 0.017 nan 8.180 nan 0.000 0.459 108 F N 1.285 121.374 119.950 0.231 0.000 2.450 108 F HA 0.500 5.027 4.527 -0.000 0.000 0.328 108 F C 0.414 176.321 175.800 0.177 0.000 1.068 108 F CA -1.287 56.825 58.000 0.186 0.000 1.007 108 F CB 0.495 39.542 39.000 0.079 0.000 1.251 108 F HN -0.286 nan 8.300 nan 0.000 0.492 109 V N 1.168 121.324 119.914 0.402 0.000 2.530 109 V HA 0.674 4.794 4.120 -0.001 0.000 0.282 109 V C 0.282 176.578 176.094 0.337 0.000 1.048 109 V CA -0.103 62.315 62.300 0.196 0.000 0.997 109 V CB 0.635 32.390 31.823 -0.113 0.000 0.987 109 V HN 0.871 nan 8.190 nan 0.000 0.477 110 G N 4.454 113.403 108.800 0.248 0.000 2.742 110 G HA2 0.643 4.603 3.960 -0.001 0.000 0.296 110 G HA3 0.643 4.603 3.960 -0.001 0.000 0.296 110 G C -1.741 173.211 174.900 0.086 0.000 1.436 110 G CA -0.675 44.544 45.100 0.199 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.202 122.415 121.223 -0.016 0.000 2.346 111 L HA 0.521 4.861 4.340 -0.001 0.000 0.276 111 L C 0.382 177.148 176.870 -0.172 0.000 1.006 111 L CA -0.926 53.856 54.840 -0.096 0.000 0.817 111 L CB 2.334 44.333 42.059 -0.100 0.000 1.272 111 L HN 0.410 nan 8.230 nan 0.000 0.421 112 K N 1.364 121.659 120.400 -0.176 0.000 2.117 112 K HA 0.253 4.573 4.320 -0.001 0.000 0.240 112 K C 0.645 177.143 176.600 -0.170 0.000 1.031 112 K CA -0.564 55.626 56.287 -0.161 0.000 0.909 112 K CB 1.047 33.467 32.500 -0.134 0.000 1.097 112 K HN 0.392 nan 8.250 nan 0.000 0.492 113 K N 0.840 121.176 120.400 -0.106 0.000 2.209 113 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 113 K C 1.214 177.826 176.600 0.019 0.000 1.048 113 K CA 1.653 57.922 56.287 -0.030 0.000 0.940 113 K CB -0.162 32.319 32.500 -0.031 0.000 0.729 113 K HN 0.495 nan 8.250 nan 0.000 0.451 114 N N -0.326 118.329 118.700 -0.074 0.000 2.461 114 N HA 0.007 4.747 4.740 -0.001 0.000 0.188 114 N C 0.868 176.240 175.510 -0.230 0.000 1.134 114 N CA 0.841 53.852 53.050 -0.066 0.000 0.878 114 N CB 0.474 38.927 38.487 -0.056 0.000 0.972 114 N HN 0.199 nan 8.380 nan 0.000 0.456 115 G N -0.712 107.722 108.800 -0.611 0.000 2.157 115 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 115 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 115 G C -0.030 174.633 174.900 -0.395 0.000 0.979 115 G CA 0.407 44.926 45.100 -0.968 0.000 0.650 115 G HN 0.879 nan 8.290 nan 0.000 0.529 116 S N -0.759 114.793 115.700 -0.247 0.000 2.541 116 S HA 0.660 5.130 4.470 -0.001 0.000 0.283 116 S C 0.672 175.199 174.600 -0.122 0.000 1.196 116 S CA -0.286 57.828 58.200 -0.142 0.000 1.062 116 S CB 1.912 65.051 63.200 -0.101 0.000 1.009 116 S HN 0.780 nan 8.310 nan 0.000 0.502 117 C N 3.061 122.315 119.300 -0.077 0.000 2.676 117 C HA 0.310 4.770 4.460 -0.001 0.000 0.416 117 C C 1.110 176.064 174.990 -0.060 0.000 1.299 117 C CA -0.474 58.515 59.018 -0.049 0.000 2.048 117 C CB -0.545 27.184 27.740 -0.019 0.000 2.713 117 C HN 0.822 nan 8.230 nan 0.000 0.624 118 K N 1.360 121.728 120.400 -0.054 0.000 2.118 118 K HA 0.362 4.681 4.320 -0.001 0.000 0.264 118 K C 0.160 176.705 176.600 -0.091 0.000 1.000 118 K CA -0.368 55.871 56.287 -0.079 0.000 0.929 118 K CB 0.807 33.256 32.500 -0.085 0.000 1.021 118 K HN 0.594 nan 8.250 nan 0.000 0.463 119 R N 0.526 120.943 120.500 -0.139 0.000 2.410 119 R HA 0.070 4.410 4.340 -0.001 0.000 0.288 119 R C 1.319 177.413 176.300 -0.343 0.000 1.051 119 R CA 0.196 56.166 56.100 -0.217 0.000 1.021 119 R CB 0.803 30.970 30.300 -0.222 0.000 1.032 119 R HN 0.877 nan 8.270 nan 0.000 0.481 120 G N 4.468 112.936 108.800 -0.553 0.000 2.732 120 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.222 120 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.222 120 G C -1.063 173.242 174.900 -0.992 0.000 1.203 120 G CA 0.727 45.285 45.100 -0.903 0.000 0.780 120 G HN 0.591 nan 8.290 nan 0.000 0.621 121 P HA -0.031 nan 4.420 nan 0.000 0.221 121 P C 1.670 178.906 177.300 -0.106 0.000 1.145 121 P CA 0.777 63.653 63.100 -0.373 0.000 0.795 121 P CB 0.118 31.685 31.700 -0.221 0.000 0.775 122 R N -0.919 119.486 120.500 -0.160 0.000 2.310 122 R HA 0.126 4.465 4.340 -0.001 0.000 0.202 122 R C 0.967 177.212 176.300 -0.092 0.000 0.933 122 R CA 0.516 56.572 56.100 -0.073 0.000 1.054 122 R CB -1.331 28.907 30.300 -0.103 0.000 0.985 122 R HN 0.300 nan 8.270 nan 0.000 0.489 123 T N -0.291 114.231 114.554 -0.055 0.000 2.934 123 T HA 0.509 4.859 4.350 -0.001 0.000 0.283 123 T C 0.061 174.810 174.700 0.081 0.000 1.005 123 T CA -0.589 61.471 62.100 -0.066 0.000 1.041 123 T CB 1.677 70.628 68.868 0.139 0.000 1.042 123 T HN 0.462 nan 8.240 nan 0.000 0.505 124 H N -1.146 117.957 119.070 0.056 0.000 3.005 124 H HA 0.186 4.742 4.556 -0.001 0.000 0.311 124 H C -1.722 173.531 175.328 -0.125 0.000 1.366 124 H CA -1.065 55.044 56.048 0.102 0.000 1.210 124 H CB -0.119 29.728 29.762 0.141 0.000 1.894 124 H HN 0.544 nan 8.280 nan 0.000 0.520 125 Y N 0.706 121.142 120.300 0.226 0.000 2.811 125 Y HA 0.241 4.790 4.550 -0.001 0.000 0.334 125 Y C 1.813 177.771 175.900 0.098 0.000 1.247 125 Y CA 2.717 60.844 58.100 0.045 0.000 1.526 125 Y CB 0.322 38.877 38.460 0.159 0.000 1.284 125 Y HN 1.057 nan 8.280 nan 0.000 0.586 126 G N 1.538 110.439 108.800 0.168 0.000 2.195 126 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.224 126 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.224 126 G C 0.012 174.928 174.900 0.027 0.000 0.990 126 G CA -0.283 44.883 45.100 0.111 0.000 0.639 126 G HN 0.547 nan 8.290 nan 0.000 0.514 127 Q N -0.161 119.593 119.800 -0.076 0.000 2.227 127 Q HA 0.575 4.914 4.340 -0.001 0.000 0.245 127 Q C 0.941 176.802 176.000 -0.231 0.000 0.926 127 Q CA -0.491 55.207 55.803 -0.176 0.000 0.895 127 Q CB 1.186 29.726 28.738 -0.330 0.000 1.230 127 Q HN 0.254 nan 8.270 nan 0.000 0.450 128 K N 0.637 120.902 120.400 -0.225 0.000 2.305 128 K HA 0.006 4.325 4.320 -0.001 0.000 0.199 128 K C 1.714 178.102 176.600 -0.352 0.000 1.047 128 K CA 0.727 56.842 56.287 -0.288 0.000 0.976 128 K CB 0.114 32.478 32.500 -0.226 0.000 0.765 128 K HN 0.648 nan 8.250 nan 0.000 0.474 129 A N 2.078 124.715 122.820 -0.305 0.000 1.978 129 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 129 A C 2.054 179.432 177.584 -0.343 0.000 1.170 129 A CA 1.335 53.188 52.037 -0.307 0.000 0.636 129 A CB -0.713 18.148 19.000 -0.231 0.000 0.810 129 A HN 0.483 nan 8.150 nan 0.000 0.448 130 I N -3.071 117.303 120.570 -0.326 0.000 3.793 130 I HA 0.273 4.442 4.170 -0.001 0.000 0.315 130 I C -0.212 175.809 176.117 -0.159 0.000 1.275 130 I CA -0.157 61.027 61.300 -0.195 0.000 1.214 130 I CB -0.134 37.588 38.000 -0.463 0.000 1.018 130 I HN 0.007 nan 8.210 nan 0.000 0.439 131 L N 2.176 123.143 121.223 -0.428 0.000 2.281 131 L HA 0.435 4.774 4.340 -0.001 0.000 0.285 131 L C -0.916 175.697 176.870 -0.428 0.000 1.074 131 L CA -0.144 54.456 54.840 -0.399 0.000 0.817 131 L CB 0.382 41.934 42.059 -0.846 0.000 1.168 131 L HN 0.009 nan 8.230 nan 0.000 0.434 132 F N 3.515 123.533 119.950 0.113 0.000 2.561 132 F HA 0.592 5.119 4.527 -0.001 0.000 0.321 132 F C -0.357 175.622 175.800 0.298 0.000 1.065 132 F CA -0.869 57.257 58.000 0.210 0.000 0.934 132 F CB 1.797 40.949 39.000 0.253 0.000 1.215 132 F HN 0.119 nan 8.300 nan 0.000 0.471 133 L N 4.435 125.961 121.223 0.505 0.000 2.372 133 L HA 0.484 4.824 4.340 -0.001 0.000 0.274 133 L C -2.482 174.585 176.870 0.330 0.000 0.988 133 L CA -2.723 52.319 54.840 0.337 0.000 0.833 133 L CB 1.739 43.986 42.059 0.314 0.000 1.236 133 L HN 0.238 nan 8.230 nan 0.000 0.410 134 P HA 0.280 nan 4.420 nan 0.000 0.282 134 P C -0.995 176.386 177.300 0.135 0.000 1.262 134 P CA -0.220 62.997 63.100 0.196 0.000 0.773 134 P CB 0.979 32.774 31.700 0.158 0.000 0.879 135 L N 5.732 127.039 121.223 0.141 0.000 2.330 135 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 135 L C -2.269 174.623 176.870 0.036 0.000 1.013 135 L CA -2.981 51.906 54.840 0.079 0.000 0.816 135 L CB 1.781 43.899 42.059 0.097 0.000 1.287 135 L HN 0.119 nan 8.230 nan 0.000 0.435 136 P HA 0.035 nan 4.420 nan 0.000 0.269 136 P C -0.853 176.428 177.300 -0.032 0.000 1.215 136 P CA -0.345 62.750 63.100 -0.008 0.000 0.780 136 P CB 0.652 32.345 31.700 -0.012 0.000 0.898 137 V N -0.183 119.706 119.914 -0.041 0.000 2.607 137 V HA 0.428 4.548 4.120 -0.001 0.000 0.289 137 V C 0.643 176.700 176.094 -0.061 0.000 1.053 137 V CA -0.612 61.646 62.300 -0.069 0.000 0.996 137 V CB 0.587 32.370 31.823 -0.066 0.000 0.995 137 V HN 0.711 nan 8.190 nan 0.000 0.476 138 S N 0.000 115.655 115.700 -0.076 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 138 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 138 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517