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 3ohz_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 0.658 121.018 120.400 -0.068 0.000 2.092 2 K HA 0.913 5.233 4.320 0.000 0.000 0.252 2 K C -1.184 175.210 176.600 -0.344 0.000 0.988 2 K CA -0.747 55.424 56.287 -0.193 0.000 0.837 2 K CB 2.536 34.905 32.500 -0.219 0.000 1.493 2 K HN 0.826 nan 8.250 nan 0.000 0.449 3 T N -1.453 112.588 114.554 -0.855 0.000 2.663 3 T HA 0.296 4.646 4.350 0.000 0.000 0.302 3 T C -1.115 172.500 174.700 -1.810 0.000 1.523 3 T CA -0.505 60.928 62.100 -1.112 0.000 1.011 3 T CB 0.323 69.024 68.868 -0.279 0.000 1.841 3 T HN 0.727 nan 8.240 nan 0.000 0.462 4 Y N -1.863 118.433 120.300 -0.008 0.000 2.623 4 Y HA 0.408 4.958 4.550 0.000 0.000 0.274 4 Y C 0.648 176.539 175.900 -0.014 0.000 1.126 4 Y CA -0.544 57.552 58.100 -0.007 0.000 1.061 4 Y CB -0.068 38.389 38.460 -0.006 0.000 1.370 4 Y HN 0.354 nan 8.280 nan 0.000 0.537 5 V N 5.754 125.756 119.914 0.147 0.000 2.814 5 V HA 0.060 4.180 4.120 0.000 0.000 0.307 5 V C -1.740 174.370 176.094 0.027 0.000 1.089 5 V CA -0.891 61.452 62.300 0.070 0.000 1.212 5 V CB 0.428 32.280 31.823 0.047 0.000 0.912 5 V HN 0.108 nan 8.190 nan 0.000 0.497 6 P HA 0.382 nan 4.420 nan 0.000 0.294 6 P C -1.084 176.212 177.300 -0.007 0.000 1.294 6 P CA -0.833 62.266 63.100 -0.001 0.000 0.827 6 P CB 0.922 32.616 31.700 -0.010 0.000 0.992 7 K N 1.690 122.090 120.400 -0.001 0.000 2.138 7 K HA 0.212 4.532 4.320 0.000 0.000 0.251 7 K C 0.325 176.927 176.600 0.003 0.000 1.015 7 K CA -0.798 55.489 56.287 0.000 0.000 0.917 7 K CB 0.276 32.779 32.500 0.004 0.000 1.021 7 K HN 0.388 nan 8.250 nan 0.000 0.485 8 Q N 0.313 120.117 119.800 0.006 0.000 2.352 8 Q HA 0.024 4.364 4.340 0.000 0.000 0.326 8 Q C -0.343 175.671 176.000 0.023 0.000 1.135 8 Q CA 0.021 55.833 55.803 0.014 0.000 1.000 8 Q CB 0.144 28.894 28.738 0.019 0.000 1.237 8 Q HN 0.319 nan 8.270 nan 0.000 0.409 9 V N 0.348 120.283 119.914 0.034 0.000 2.914 9 V HA 0.248 4.368 4.120 0.000 0.000 0.314 9 V C -0.528 175.607 176.094 0.068 0.000 1.084 9 V CA -1.093 61.234 62.300 0.045 0.000 0.963 9 V CB 1.961 33.809 31.823 0.042 0.000 1.025 9 V HN 0.670 nan 8.190 nan 0.000 0.432 10 E N 4.748 124.990 120.200 0.070 0.000 2.217 10 E HA 0.338 4.688 4.350 0.000 0.000 0.279 10 E C -2.236 174.438 176.600 0.124 0.000 1.068 10 E CA -1.385 55.069 56.400 0.091 0.000 0.882 10 E CB 0.637 30.381 29.700 0.074 0.000 1.039 10 E HN 0.536 nan 8.360 nan 0.000 0.418 11 P HA 0.150 nan 4.420 nan 0.000 0.275 11 P C -0.833 176.622 177.300 0.258 0.000 1.227 11 P CA -0.331 62.911 63.100 0.237 0.000 0.781 11 P CB 0.828 32.760 31.700 0.386 0.000 0.906 12 R N 2.269 122.910 120.500 0.235 0.000 2.312 12 R HA 0.359 4.699 4.340 0.000 0.000 0.311 12 R C -0.675 175.783 176.300 0.264 0.000 1.004 12 R CA -0.397 55.850 56.100 0.245 0.000 0.902 12 R CB 0.404 30.813 30.300 0.181 0.000 1.073 12 R HN 0.398 nan 8.270 nan 0.000 0.457 13 W N 3.076 124.419 121.300 0.072 0.000 2.253 13 W HA 0.548 5.208 4.660 0.000 0.000 0.348 13 W C -0.548 175.991 176.519 0.033 0.000 1.229 13 W CA -0.153 57.228 57.345 0.061 0.000 1.335 13 W CB 1.217 30.667 29.460 -0.017 0.000 1.165 13 W HN 0.162 nan 8.180 nan 0.000 0.631 14 V N 3.303 123.337 119.914 0.199 0.000 2.924 14 V HA 0.324 4.444 4.120 0.000 0.000 0.300 14 V C -1.409 174.693 176.094 0.014 0.000 1.227 14 V CA -1.115 61.229 62.300 0.073 0.000 0.954 14 V CB 2.056 33.887 31.823 0.013 0.000 1.055 14 V HN 0.343 nan 8.190 nan 0.000 0.429 15 L N 6.449 127.658 121.223 -0.023 0.000 2.334 15 L HA 0.787 5.127 4.340 0.000 0.000 0.273 15 L C -0.928 175.910 176.870 -0.054 0.000 1.013 15 L CA -0.489 54.300 54.840 -0.085 0.000 0.816 15 L CB 1.596 43.572 42.059 -0.139 0.000 1.278 15 L HN 0.811 nan 8.230 nan 0.000 0.431 16 I N 3.274 123.814 120.570 -0.051 0.000 2.741 16 I HA 0.285 4.455 4.170 0.000 0.000 0.288 16 I C -2.231 173.879 176.117 -0.013 0.000 1.482 16 I CA -0.281 61.001 61.300 -0.031 0.000 1.050 16 I CB 2.308 40.284 38.000 -0.040 0.000 1.388 16 I HN 0.682 nan 8.210 nan 0.000 0.428 17 D N 6.038 126.437 120.400 -0.000 0.000 2.429 17 D HA 0.450 5.090 4.640 0.000 0.000 0.255 17 D C -0.072 176.235 176.300 0.011 0.000 1.257 17 D CA -0.063 53.946 54.000 0.014 0.000 0.890 17 D CB 1.550 42.368 40.800 0.030 0.000 1.267 17 D HN 0.608 nan 8.370 nan 0.000 0.521 18 A N 3.237 126.060 122.820 0.005 0.000 2.543 18 A HA 0.191 4.511 4.320 0.000 0.000 0.258 18 A C 1.651 179.242 177.584 0.012 0.000 1.391 18 A CA 0.409 52.449 52.037 0.005 0.000 1.066 18 A CB -0.689 18.310 19.000 -0.001 0.000 0.972 18 A HN 0.654 nan 8.150 nan 0.000 0.560 19 E N -0.150 120.061 120.200 0.018 0.000 2.239 19 E HA -0.281 4.069 4.350 0.000 0.000 0.240 19 E C 1.490 178.102 176.600 0.020 0.000 1.079 19 E CA 2.075 58.488 56.400 0.023 0.000 0.991 19 E CB -1.212 28.504 29.700 0.026 0.000 0.863 19 E HN 0.380 nan 8.360 nan 0.000 0.491 20 G N 0.611 109.421 108.800 0.017 0.000 2.916 20 G HA2 -0.086 3.874 3.960 0.000 0.000 0.205 20 G HA3 -0.086 3.874 3.960 0.000 0.000 0.205 20 G C 0.276 175.184 174.900 0.014 0.000 1.163 20 G CA -0.127 44.982 45.100 0.015 0.000 0.821 20 G HN -0.013 nan 8.290 nan 0.000 0.515 21 K N 0.095 120.503 120.400 0.014 0.000 2.132 21 K HA 0.344 4.664 4.320 0.000 0.000 0.241 21 K C -0.062 176.547 176.600 0.015 0.000 1.000 21 K CA -0.300 55.994 56.287 0.011 0.000 0.911 21 K CB 0.927 33.431 32.500 0.007 0.000 1.093 21 K HN -0.081 nan 8.250 nan 0.000 0.460 22 T N 2.605 117.167 114.554 0.013 0.000 2.727 22 T HA 0.192 4.542 4.350 0.000 0.000 0.295 22 T C 0.458 175.170 174.700 0.021 0.000 0.915 22 T CA -0.507 61.604 62.100 0.017 0.000 1.066 22 T CB -0.404 68.471 68.868 0.012 0.000 0.891 22 T HN 0.414 nan 8.240 nan 0.000 0.516 23 L N 1.875 123.117 121.223 0.032 0.000 2.540 23 L HA 0.487 4.827 4.340 0.000 0.000 0.276 23 L C 1.049 177.940 176.870 0.036 0.000 1.212 23 L CA 0.507 55.371 54.840 0.040 0.000 0.893 23 L CB -0.175 41.922 42.059 0.063 0.000 1.138 23 L HN 0.790 nan 8.230 nan 0.000 0.491 24 G N 3.156 111.974 108.800 0.029 0.000 2.604 24 G HA2 -0.245 3.715 3.960 0.000 0.000 0.205 24 G HA3 -0.245 3.715 3.960 0.000 0.000 0.205 24 G C 1.175 176.079 174.900 0.008 0.000 1.186 24 G CA 0.216 45.330 45.100 0.022 0.000 0.753 24 G HN 0.665 nan 8.290 nan 0.000 0.526 25 R N -0.003 120.500 120.500 0.005 0.000 2.115 25 R HA 0.191 4.531 4.340 0.000 0.000 0.226 25 R C 2.547 178.843 176.300 -0.007 0.000 1.100 25 R CA 1.484 57.582 56.100 -0.003 0.000 0.980 25 R CB -0.216 30.083 30.300 -0.002 0.000 0.875 25 R HN 0.474 nan 8.270 nan 0.000 0.445 26 L N 0.559 121.781 121.223 -0.002 0.000 2.049 26 L HA 0.089 4.429 4.340 0.000 0.000 0.203 26 L C 2.233 179.096 176.870 -0.012 0.000 1.074 26 L CA 1.772 56.607 54.840 -0.008 0.000 0.749 26 L CB -0.856 41.202 42.059 -0.001 0.000 0.907 26 L HN 0.039 nan 8.230 nan 0.000 0.439 27 A N -1.007 121.814 122.820 0.001 0.000 1.869 27 A HA -0.336 3.984 4.320 0.000 0.000 0.218 27 A C 2.427 180.006 177.584 -0.009 0.000 1.203 27 A CA 2.962 55.002 52.037 0.005 0.000 0.638 27 A CB -1.658 17.359 19.000 0.028 0.000 0.831 27 A HN 0.577 nan 8.150 nan 0.000 0.450 28 T N -0.588 113.960 114.554 -0.009 0.000 2.653 28 T HA -0.301 4.049 4.350 0.000 0.000 0.267 28 T C 1.873 176.550 174.700 -0.039 0.000 1.037 28 T CA 2.473 64.560 62.100 -0.022 0.000 1.159 28 T CB -0.456 68.399 68.868 -0.022 0.000 0.859 28 T HN 0.649 nan 8.240 nan 0.000 0.449 29 K N 0.151 120.525 120.400 -0.043 0.000 2.002 29 K HA -0.029 4.291 4.320 0.000 0.000 0.209 29 K C 2.312 178.865 176.600 -0.079 0.000 1.048 29 K CA 1.839 58.088 56.287 -0.063 0.000 0.930 29 K CB -0.456 32.008 32.500 -0.059 0.000 0.714 29 K HN 0.406 nan 8.250 nan 0.000 0.438 30 I N 1.604 122.134 120.570 -0.066 0.000 2.145 30 I HA -0.365 3.805 4.170 0.000 0.000 0.244 30 I C 2.629 178.703 176.117 -0.071 0.000 1.075 30 I CA 1.467 62.721 61.300 -0.076 0.000 1.332 30 I CB -0.525 37.437 38.000 -0.063 0.000 1.033 30 I HN 0.221 nan 8.210 nan 0.000 0.410 31 A N 0.256 123.049 122.820 -0.046 0.000 1.865 31 A HA -0.255 4.065 4.320 0.000 0.000 0.217 31 A C 2.398 179.955 177.584 -0.044 0.000 1.191 31 A CA 2.713 54.731 52.037 -0.032 0.000 0.623 31 A CB -1.304 17.685 19.000 -0.018 0.000 0.826 31 A HN 0.419 nan 8.150 nan 0.000 0.444 32 T N 0.101 114.616 114.554 -0.064 0.000 2.699 32 T HA -0.141 4.209 4.350 0.000 0.000 0.268 32 T C 1.688 176.365 174.700 -0.039 0.000 1.036 32 T CA 1.538 63.592 62.100 -0.077 0.000 1.147 32 T CB -0.295 68.519 68.868 -0.090 0.000 0.862 32 T HN 0.181 nan 8.240 nan 0.000 0.446 33 L N 0.384 121.553 121.223 -0.091 0.000 2.201 33 L HA 0.076 4.416 4.340 0.000 0.000 0.212 33 L C 2.047 178.924 176.870 0.012 0.000 1.105 33 L CA 1.087 55.852 54.840 -0.125 0.000 0.775 33 L CB -1.011 40.920 42.059 -0.213 0.000 0.913 33 L HN 0.213 nan 8.230 nan 0.000 0.440 34 L N -0.633 120.576 121.223 -0.024 0.000 2.007 34 L HA -0.033 4.307 4.340 0.000 0.000 0.205 34 L C 1.392 178.285 176.870 0.039 0.000 1.073 34 L CA 1.048 55.864 54.840 -0.040 0.000 0.744 34 L CB -0.793 41.232 42.059 -0.057 0.000 0.898 34 L HN 0.238 nan 8.230 nan 0.000 0.435 35 R N -0.529 120.025 120.500 0.090 0.000 2.734 35 R HA 0.213 4.553 4.340 0.000 0.000 0.266 35 R C 0.761 177.223 176.300 0.270 0.000 1.044 35 R CA 0.459 56.713 56.100 0.257 0.000 1.128 35 R CB -0.246 30.130 30.300 0.126 0.000 1.010 35 R HN 0.252 nan 8.270 nan 0.000 0.461 36 G N 1.201 110.317 108.800 0.526 0.000 3.639 36 G HA2 -0.017 3.943 3.960 0.000 0.000 0.279 36 G HA3 -0.017 3.943 3.960 0.000 0.000 0.279 36 G C 0.651 175.656 174.900 0.175 0.000 1.312 36 G CA -0.359 44.936 45.100 0.324 0.000 1.355 36 G HN 0.543 nan 8.290 nan 0.000 0.595 37 K N 0.553 120.908 120.400 -0.075 0.000 2.515 37 K HA -0.069 4.251 4.320 0.000 0.000 0.196 37 K C 1.888 178.421 176.600 -0.113 0.000 1.038 37 K CA 0.702 56.740 56.287 -0.416 0.000 0.967 37 K CB 0.065 32.216 32.500 -0.583 0.000 0.780 37 K HN 0.672 nan 8.250 nan 0.000 0.483 38 H N -1.434 117.588 119.070 -0.080 0.000 2.562 38 H HA 0.111 4.667 4.556 0.000 0.000 0.267 38 H C 0.410 175.748 175.328 0.017 0.000 0.959 38 H CA -0.158 55.867 56.048 -0.037 0.000 1.204 38 H CB -0.063 29.683 29.762 -0.027 0.000 1.430 38 H HN -0.090 nan 8.280 nan 0.000 0.545 39 R N 2.562 122.823 120.500 -0.399 0.000 2.390 39 R HA 0.124 4.464 4.340 0.000 0.000 0.291 39 R C -1.815 174.472 176.300 -0.022 0.000 1.070 39 R CA -1.640 54.318 56.100 -0.238 0.000 1.014 39 R CB 0.756 30.929 30.300 -0.211 0.000 1.007 39 R HN 0.137 nan 8.270 nan 0.000 0.466 40 P HA 0.106 nan 4.420 nan 0.000 0.255 40 P C -0.662 176.686 177.300 0.080 0.000 1.357 40 P CA 0.299 63.433 63.100 0.056 0.000 0.839 40 P CB 0.447 32.171 31.700 0.040 0.000 1.356 41 D N -1.589 118.856 120.400 0.075 0.000 2.346 41 D HA -0.029 4.611 4.640 0.000 0.000 0.206 41 D C 0.617 176.972 176.300 0.092 0.000 1.001 41 D CA -0.172 53.866 54.000 0.064 0.000 0.871 41 D CB -0.340 40.475 40.800 0.026 0.000 0.943 41 D HN 0.219 nan 8.370 nan 0.000 0.518 42 W N 2.835 124.108 121.300 -0.044 0.000 2.635 42 W HA -0.131 4.529 4.660 0.000 0.000 0.329 42 W C -1.036 175.468 176.519 -0.026 0.000 1.004 42 W CA 1.008 58.328 57.345 -0.041 0.000 1.150 42 W CB 0.193 29.629 29.460 -0.041 0.000 1.098 42 W HN -0.114 nan 8.180 nan 0.000 0.553 43 T N 7.958 121.924 114.554 -0.981 0.000 2.952 43 T HA 0.247 4.597 4.350 0.000 0.000 0.305 43 T C -1.867 172.072 174.700 -1.269 0.000 1.064 43 T CA -0.982 60.595 62.100 -0.871 0.000 1.008 43 T CB 2.464 71.085 68.868 -0.411 0.000 1.078 43 T HN 0.288 nan 8.240 nan 0.000 0.459 44 P HA 0.094 nan 4.420 nan 0.000 0.252 44 P C 0.461 177.560 177.300 -0.335 0.000 1.218 44 P CA 0.179 62.883 63.100 -0.661 0.000 0.807 44 P CB -0.039 31.549 31.700 -0.186 0.000 1.072 45 N N -0.892 117.643 118.700 -0.275 0.000 2.322 45 N HA 0.074 4.814 4.740 0.000 0.000 0.194 45 N C 1.078 176.495 175.510 -0.155 0.000 1.126 45 N CA -0.212 52.741 53.050 -0.162 0.000 0.845 45 N CB 0.235 38.649 38.487 -0.121 0.000 0.976 45 N HN -0.132 nan 8.380 nan 0.000 0.475 46 V N -0.507 119.277 119.914 -0.218 0.000 3.497 46 V HA 0.456 4.576 4.120 0.000 0.000 0.272 46 V C 0.246 176.256 176.094 -0.140 0.000 1.474 46 V CA 0.467 62.666 62.300 -0.169 0.000 1.025 46 V CB 0.032 31.744 31.823 -0.185 0.000 0.820 46 V HN 0.339 nan 8.190 nan 0.000 0.437 47 A N 1.400 124.121 122.820 -0.164 0.000 2.578 47 A HA -0.169 4.151 4.320 0.000 0.000 0.298 47 A C -0.075 177.469 177.584 -0.067 0.000 1.472 47 A CA 1.324 53.305 52.037 -0.093 0.000 0.734 47 A CB -2.048 16.913 19.000 -0.064 0.000 1.091 47 A HN 1.030 nan 8.150 nan 0.000 0.426 48 M N -1.054 118.508 119.600 -0.063 0.000 2.383 48 M HA 0.890 5.370 4.480 0.000 0.000 0.325 48 M C 0.315 176.637 176.300 0.038 0.000 1.092 48 M CA -0.816 54.478 55.300 -0.011 0.000 0.961 48 M CB 1.645 34.236 32.600 -0.016 0.000 1.672 48 M HN 2.074 nan 8.290 nan 0.000 0.438 49 G N 0.792 109.617 108.800 0.042 0.000 2.343 49 G HA2 0.298 4.258 3.960 0.000 0.000 0.298 49 G HA3 0.298 4.258 3.960 0.000 0.000 0.298 49 G C -2.013 172.901 174.900 0.023 0.000 1.644 49 G CA -1.256 43.891 45.100 0.079 0.000 0.958 49 G HN 0.843 nan 8.290 nan 0.000 0.702 50 D N 0.339 120.797 120.400 0.096 0.000 2.525 50 D HA 0.298 4.938 4.640 0.000 0.000 0.235 50 D C 0.339 176.535 176.300 -0.173 0.000 1.137 50 D CA 1.007 55.025 54.000 0.031 0.000 0.868 50 D CB 0.347 41.177 40.800 0.050 0.000 1.180 50 D HN 0.245 nan 8.370 nan 0.000 0.465 51 F N 1.397 121.060 119.950 -0.478 0.000 2.495 51 F HA 0.219 4.746 4.527 0.000 0.000 0.365 51 F C 0.565 176.021 175.800 -0.573 0.000 1.090 51 F CA -0.397 57.145 58.000 -0.763 0.000 1.235 51 F CB 0.509 38.435 39.000 -1.789 0.000 1.119 51 F HN -0.003 nan 8.300 nan 0.000 0.562 52 V N 5.202 124.938 119.914 -0.296 0.000 2.384 52 V HA 0.379 4.499 4.120 0.000 0.000 0.287 52 V C -0.524 175.473 176.094 -0.161 0.000 1.020 52 V CA -0.786 61.399 62.300 -0.191 0.000 0.850 52 V CB 1.802 33.524 31.823 -0.167 0.000 0.987 52 V HN 0.439 nan 8.190 nan 0.000 0.436 53 V N 6.447 126.304 119.914 -0.095 0.000 2.370 53 V HA 0.427 4.547 4.120 0.000 0.000 0.283 53 V C -0.086 175.986 176.094 -0.038 0.000 1.023 53 V CA -0.483 61.785 62.300 -0.052 0.000 0.857 53 V CB 1.845 33.638 31.823 -0.050 0.000 0.985 53 V HN 0.588 nan 8.190 nan 0.000 0.443 54 V N 6.489 126.394 119.914 -0.015 0.000 2.398 54 V HA 0.502 4.622 4.120 0.000 0.000 0.286 54 V C 0.137 176.291 176.094 0.100 0.000 1.026 54 V CA -0.347 61.959 62.300 0.010 0.000 0.868 54 V CB 1.782 33.592 31.823 -0.021 0.000 0.982 54 V HN 0.671 nan 8.190 nan 0.000 0.443 55 V N 2.944 122.920 119.914 0.103 0.000 3.302 55 V HA 0.454 4.574 4.120 0.000 0.000 0.316 55 V C 0.747 176.904 176.094 0.104 0.000 1.111 55 V CA -1.230 61.164 62.300 0.156 0.000 1.029 55 V CB 0.749 32.663 31.823 0.151 0.000 1.170 55 V HN 0.942 nan 8.190 nan 0.000 0.452 56 N N 0.179 118.941 118.700 0.104 0.000 2.702 56 N HA -0.187 4.553 4.740 0.000 0.000 0.255 56 N C 0.456 176.000 175.510 0.058 0.000 0.983 56 N CA 0.342 53.435 53.050 0.072 0.000 0.768 56 N CB -0.472 38.048 38.487 0.055 0.000 0.918 56 N HN 1.024 nan 8.380 nan 0.000 0.540 57 A N 1.372 124.229 122.820 0.061 0.000 2.206 57 A HA 0.196 4.516 4.320 0.000 0.000 0.286 57 A C 0.754 178.363 177.584 0.042 0.000 1.334 57 A CA 0.608 52.670 52.037 0.042 0.000 0.843 57 A CB 0.046 19.066 19.000 0.033 0.000 1.169 57 A HN 0.704 nan 8.150 nan 0.000 0.511 58 D N -2.644 117.777 120.400 0.035 0.000 6.755 58 D HA -0.285 4.355 4.640 0.000 0.000 0.329 58 D C 0.046 176.365 176.300 0.032 0.000 2.685 58 D CA 1.135 55.155 54.000 0.032 0.000 1.424 58 D CB -0.377 40.441 40.800 0.030 0.000 1.200 58 D HN 0.885 nan 8.370 nan 0.000 1.308 59 K N -2.098 118.319 120.400 0.028 0.000 3.507 59 K HA -0.263 4.057 4.320 0.000 0.000 0.287 59 K C 0.843 177.459 176.600 0.027 0.000 0.922 59 K CA 1.855 58.157 56.287 0.026 0.000 1.216 59 K CB -2.348 30.168 32.500 0.027 0.000 1.428 59 K HN 0.753 nan 8.250 nan 0.000 0.453 60 I N 3.252 123.840 120.570 0.030 0.000 2.943 60 I HA -0.085 4.085 4.170 0.000 0.000 0.296 60 I C 0.902 177.038 176.117 0.033 0.000 1.220 60 I CA 0.249 61.568 61.300 0.031 0.000 1.409 60 I CB -0.083 37.940 38.000 0.038 0.000 1.374 60 I HN -0.027 nan 8.210 nan 0.000 0.545 61 R N 5.054 125.571 120.500 0.028 0.000 2.539 61 R HA 0.543 4.883 4.340 0.000 0.000 0.275 61 R C -0.426 175.893 176.300 0.031 0.000 1.077 61 R CA -0.616 55.500 56.100 0.026 0.000 1.097 61 R CB 1.814 32.126 30.300 0.020 0.000 1.018 61 R HN 0.603 nan 8.270 nan 0.000 0.483 62 V N 2.192 122.126 119.914 0.032 0.000 2.789 62 V HA 0.263 4.383 4.120 0.000 0.000 0.311 62 V C 0.907 177.016 176.094 0.025 0.000 1.073 62 V CA -0.365 61.955 62.300 0.034 0.000 0.921 62 V CB 2.142 33.995 31.823 0.049 0.000 1.009 62 V HN 1.028 nan 8.190 nan 0.000 0.426 63 T N 3.893 118.459 114.554 0.019 0.000 4.316 63 T HA 0.210 4.560 4.350 0.000 0.000 0.203 63 T C 1.481 176.188 174.700 0.012 0.000 0.852 63 T CA 0.672 62.780 62.100 0.013 0.000 2.337 63 T CB -1.081 67.792 68.868 0.009 0.000 1.461 63 T HN 1.376 nan 8.240 nan 0.000 0.301 64 G N 1.631 110.436 108.800 0.008 0.000 1.858 64 G HA2 -0.089 3.871 3.960 0.000 0.000 0.773 64 G HA3 -0.089 3.871 3.960 0.000 0.000 0.773 64 G C 0.288 175.193 174.900 0.009 0.000 1.229 64 G CA 0.377 45.481 45.100 0.007 0.000 1.133 64 G HN 0.590 nan 8.290 nan 0.000 0.525 65 K N 1.339 121.743 120.400 0.008 0.000 2.526 65 K HA 0.219 4.539 4.320 0.000 0.000 0.214 65 K C 0.131 176.739 176.600 0.014 0.000 1.088 65 K CA -0.329 55.964 56.287 0.011 0.000 1.058 65 K CB 0.349 32.853 32.500 0.008 0.000 1.653 65 K HN 0.395 nan 8.250 nan 0.000 0.521 66 K N 3.112 123.524 120.400 0.021 0.000 3.141 66 K HA 0.208 4.528 4.320 0.000 0.000 0.248 66 K C 0.004 176.629 176.600 0.042 0.000 1.282 66 K CA -0.259 56.046 56.287 0.030 0.000 1.251 66 K CB 0.140 32.663 32.500 0.038 0.000 1.533 66 K HN 0.230 nan 8.250 nan 0.000 0.409 67 L N 1.235 122.477 121.223 0.032 0.000 2.262 67 L HA 0.152 4.492 4.340 0.000 0.000 0.288 67 L C 0.646 177.534 176.870 0.030 0.000 1.035 67 L CA -0.131 54.728 54.840 0.032 0.000 0.820 67 L CB 0.552 42.624 42.059 0.022 0.000 1.204 67 L HN 0.456 nan 8.230 nan 0.000 0.424 68 E N 1.004 121.228 120.200 0.039 0.000 3.313 68 E HA -0.323 4.027 4.350 0.000 0.000 0.283 68 E C 1.069 177.685 176.600 0.026 0.000 0.941 68 E CA 0.846 57.267 56.400 0.034 0.000 0.907 68 E CB -0.219 29.495 29.700 0.022 0.000 1.458 68 E HN 0.721 nan 8.360 nan 0.000 0.463 69 Q N 0.243 120.057 119.800 0.024 0.000 2.107 69 Q HA -0.021 4.319 4.340 0.000 0.000 0.195 69 Q C 1.062 177.064 176.000 0.004 0.000 0.964 69 Q CA 0.799 56.608 55.803 0.011 0.000 0.833 69 Q CB 0.045 28.788 28.738 0.007 0.000 0.910 69 Q HN 0.052 nan 8.270 nan 0.000 0.465 70 K N 1.803 122.209 120.400 0.010 0.000 2.363 70 K HA 0.139 4.459 4.320 0.000 0.000 0.289 70 K C -0.754 175.844 176.600 -0.004 0.000 1.063 70 K CA 0.211 56.484 56.287 -0.023 0.000 0.967 70 K CB -0.187 32.307 32.500 -0.010 0.000 0.987 70 K HN -0.025 nan 8.250 nan 0.000 0.473 71 I N 4.967 125.503 120.570 -0.056 0.000 2.392 71 I HA 0.160 4.330 4.170 0.000 0.000 0.295 71 I C -0.316 175.758 176.117 -0.072 0.000 0.985 71 I CA -0.990 60.310 61.300 0.000 0.000 1.221 71 I CB 1.142 39.145 38.000 0.006 0.000 1.366 71 I HN 0.630 nan 8.210 nan 0.000 0.467 72 Y N 4.273 124.592 120.300 0.032 0.000 2.867 72 Y HA 0.072 4.622 4.550 0.000 0.000 0.351 72 Y C 1.819 177.772 175.900 0.089 0.000 1.046 72 Y CA -0.110 58.022 58.100 0.053 0.000 1.520 72 Y CB -0.035 38.496 38.460 0.118 0.000 1.337 72 Y HN 0.703 nan 8.280 nan 0.000 0.525 73 T N -0.317 114.308 114.554 0.118 0.000 2.481 73 T HA -0.446 3.904 4.350 0.000 0.000 0.229 73 T C 1.872 176.694 174.700 0.204 0.000 1.382 73 T CA 2.483 64.647 62.100 0.107 0.000 1.082 73 T CB -0.168 68.721 68.868 0.036 0.000 0.821 73 T HN 0.549 nan 8.240 nan 0.000 0.457 74 R N -0.539 120.051 120.500 0.151 0.000 2.355 74 R HA -0.236 4.104 4.340 0.000 0.000 0.086 74 R C 0.330 176.720 176.300 0.150 0.000 0.762 74 R CA 2.430 58.611 56.100 0.135 0.000 0.375 74 R CB -1.839 28.567 30.300 0.176 0.000 0.585 74 R HN 0.541 nan 8.270 nan 0.000 0.254 75 Y N 1.053 121.377 120.300 0.040 0.000 2.477 75 Y HA 0.369 4.919 4.550 0.000 0.000 0.349 75 Y C 0.500 176.412 175.900 0.019 0.000 0.977 75 Y CA -0.890 57.227 58.100 0.030 0.000 1.214 75 Y CB 1.264 39.745 38.460 0.035 0.000 1.124 75 Y HN -0.023 nan 8.280 nan 0.000 0.521 76 S N 2.394 118.168 115.700 0.125 0.000 2.438 76 S HA 0.529 4.999 4.470 0.000 0.000 0.316 76 S C 1.114 175.761 174.600 0.079 0.000 1.084 76 S CA -0.177 58.079 58.200 0.092 0.000 1.107 76 S CB 0.539 63.778 63.200 0.066 0.000 0.981 76 S HN 0.926 nan 8.310 nan 0.000 0.466 77 G N 3.409 112.250 108.800 0.068 0.000 2.705 77 G HA2 -0.015 3.945 3.960 0.000 0.000 0.214 77 G HA3 -0.015 3.945 3.960 0.000 0.000 0.214 77 G C 0.625 175.589 174.900 0.106 0.000 1.321 77 G CA 1.715 46.808 45.100 -0.011 0.000 0.826 77 G HN 1.207 nan 8.290 nan 0.000 0.595 78 Y N -1.781 118.536 120.300 0.029 0.000 2.989 78 Y HA 0.162 4.712 4.550 0.000 0.000 0.342 78 Y C -1.522 174.388 175.900 0.016 0.000 0.908 78 Y CA 0.180 58.292 58.100 0.019 0.000 0.926 78 Y CB -1.231 37.239 38.460 0.017 0.000 1.385 78 Y HN 0.414 nan 8.280 nan 0.000 0.521 79 P HA 0.660 nan 4.420 nan 0.000 0.286 79 P C 1.114 178.478 177.300 0.107 0.000 1.161 79 P CA 1.471 64.679 63.100 0.179 0.000 0.973 79 P CB 2.042 33.965 31.700 0.373 0.000 1.323 80 G N -0.764 108.112 108.800 0.127 0.000 4.378 80 G HA2 0.243 4.203 3.960 0.000 0.000 0.191 80 G HA3 0.243 4.203 3.960 0.000 0.000 0.191 80 G C 0.230 175.174 174.900 0.074 0.000 0.748 80 G CA 0.246 45.394 45.100 0.080 0.000 0.826 80 G HN 0.548 nan 8.290 nan 0.000 0.464 81 G N 1.015 109.870 108.800 0.091 0.000 2.368 81 G HA2 0.621 4.581 3.960 0.000 0.000 0.320 81 G HA3 0.621 4.581 3.960 0.000 0.000 0.320 81 G C 0.049 174.989 174.900 0.066 0.000 1.158 81 G CA -0.470 44.669 45.100 0.064 0.000 0.912 81 G HN 0.827 nan 8.290 nan 0.000 0.456 82 L N 0.178 121.435 121.223 0.055 0.000 3.168 82 L HA 0.504 4.844 4.340 0.000 0.000 0.277 82 L C 0.516 177.423 176.870 0.062 0.000 1.308 82 L CA -1.831 53.048 54.840 0.065 0.000 0.976 82 L CB -0.696 41.396 42.059 0.055 0.000 1.383 82 L HN 0.525 nan 8.230 nan 0.000 0.572 83 K N 2.713 123.141 120.400 0.046 0.000 2.365 83 K HA -0.192 4.128 4.320 0.000 0.000 0.242 83 K C -0.345 176.265 176.600 0.017 0.000 1.078 83 K CA 1.216 57.508 56.287 0.009 0.000 1.143 83 K CB 0.210 32.694 32.500 -0.027 0.000 0.735 83 K HN 0.600 nan 8.250 nan 0.000 0.494 84 K N 4.983 125.385 120.400 0.004 0.000 2.221 84 K HA 0.491 4.811 4.320 0.000 0.000 0.258 84 K C -0.194 176.406 176.600 0.001 0.000 0.944 84 K CA -0.707 55.593 56.287 0.023 0.000 0.823 84 K CB 1.335 33.852 32.500 0.028 0.000 1.113 84 K HN 0.349 nan 8.250 nan 0.000 0.431 85 I N 3.127 123.719 120.570 0.038 0.000 2.503 85 I HA 0.233 4.403 4.170 0.000 0.000 0.282 85 I C -2.400 173.791 176.117 0.124 0.000 1.059 85 I CA -2.502 58.814 61.300 0.027 0.000 1.081 85 I CB 1.806 39.772 38.000 -0.057 0.000 1.210 85 I HN 0.353 nan 8.210 nan 0.000 0.450 86 P HA -0.008 nan 4.420 nan 0.000 0.268 86 P C 0.952 178.348 177.300 0.160 0.000 1.208 86 P CA -0.271 62.902 63.100 0.122 0.000 0.777 86 P CB 1.651 33.389 31.700 0.062 0.000 0.875 87 L N 1.707 123.056 121.223 0.210 0.000 2.081 87 L HA -0.217 4.123 4.340 0.000 0.000 0.212 87 L C 2.213 179.140 176.870 0.095 0.000 1.080 87 L CA 2.110 57.079 54.840 0.214 0.000 0.754 87 L CB -0.583 41.610 42.059 0.223 0.000 0.893 87 L HN 0.456 nan 8.230 nan 0.000 0.433 88 E N -0.417 119.823 120.200 0.067 0.000 2.048 88 E HA -0.289 4.061 4.350 0.000 0.000 0.202 88 E C 2.149 178.756 176.600 0.012 0.000 1.021 88 E CA 1.309 57.728 56.400 0.033 0.000 0.825 88 E CB -0.150 29.564 29.700 0.024 0.000 0.756 88 E HN 0.276 nan 8.360 nan 0.000 0.454 89 K N 0.457 120.861 120.400 0.007 0.000 2.034 89 K HA -0.167 4.153 4.320 0.000 0.000 0.214 89 K C 2.124 178.698 176.600 -0.044 0.000 1.051 89 K CA 1.365 57.639 56.287 -0.023 0.000 0.931 89 K CB -0.406 32.080 32.500 -0.022 0.000 0.715 89 K HN 0.193 nan 8.250 nan 0.000 0.446 90 M N 0.434 120.011 119.600 -0.037 0.000 2.106 90 M HA -0.182 4.298 4.480 0.000 0.000 0.259 90 M C 2.374 178.656 176.300 -0.030 0.000 1.068 90 M CA 1.423 56.696 55.300 -0.046 0.000 1.100 90 M CB -0.825 31.684 32.600 -0.151 0.000 1.351 90 M HN 0.096 nan 8.290 nan 0.000 0.404 91 L N -0.703 120.508 121.223 -0.019 0.000 2.093 91 L HA -0.152 4.188 4.340 0.000 0.000 0.208 91 L C 2.594 179.452 176.870 -0.020 0.000 1.085 91 L CA 0.933 55.770 54.840 -0.006 0.000 0.755 91 L CB -0.889 41.177 42.059 0.011 0.000 0.904 91 L HN 0.247 nan 8.230 nan 0.000 0.435 92 A N -0.467 122.331 122.820 -0.036 0.000 1.994 92 A HA -0.170 4.150 4.320 0.000 0.000 0.202 92 A C 1.382 178.904 177.584 -0.103 0.000 1.286 92 A CA 1.432 53.435 52.037 -0.056 0.000 0.653 92 A CB -1.048 17.918 19.000 -0.058 0.000 0.926 92 A HN 0.277 nan 8.150 nan 0.000 0.494 93 T N 1.474 115.920 114.554 -0.179 0.000 2.831 93 T HA 0.193 4.543 4.350 0.000 0.000 0.291 93 T C 0.406 174.843 174.700 -0.438 0.000 0.981 93 T CA 0.628 62.491 62.100 -0.394 0.000 1.174 93 T CB -1.097 67.458 68.868 -0.521 0.000 0.929 93 T HN 0.853 nan 8.240 nan 0.000 0.532 94 H N 3.280 122.339 119.070 -0.018 0.000 2.119 94 H HA -0.098 4.458 4.556 0.000 0.000 0.293 94 H C -2.416 172.888 175.328 -0.041 0.000 0.787 94 H CA 0.026 56.061 56.048 -0.021 0.000 0.969 94 H CB -0.776 28.976 29.762 -0.017 0.000 1.521 94 H HN 0.565 nan 8.280 nan 0.000 0.270 95 P HA -0.065 nan 4.420 nan 0.000 0.252 95 P C 1.307 178.617 177.300 0.016 0.000 1.218 95 P CA 0.635 63.753 63.100 0.030 0.000 0.807 95 P CB 0.360 32.073 31.700 0.023 0.000 1.072 96 E N 0.974 121.188 120.200 0.024 0.000 2.401 96 E HA -0.146 4.204 4.350 0.000 0.000 0.199 96 E C 1.718 178.289 176.600 -0.048 0.000 1.023 96 E CA 0.569 56.965 56.400 -0.008 0.000 0.859 96 E CB -0.659 29.035 29.700 -0.011 0.000 0.780 96 E HN 0.283 nan 8.360 nan 0.000 0.523 97 R N 0.857 121.313 120.500 -0.073 0.000 2.064 97 R HA -0.063 4.277 4.340 0.000 0.000 0.228 97 R C 2.635 178.846 176.300 -0.148 0.000 1.144 97 R CA 1.506 57.499 56.100 -0.178 0.000 0.932 97 R CB -0.836 29.305 30.300 -0.265 0.000 0.833 97 R HN 0.055 nan 8.270 nan 0.000 0.429 98 V N 2.225 122.080 119.914 -0.099 0.000 2.265 98 V HA -0.390 3.730 4.120 0.000 0.000 0.260 98 V C 2.438 178.599 176.094 0.113 0.000 1.084 98 V CA 2.316 64.631 62.300 0.025 0.000 1.086 98 V CB -0.827 31.018 31.823 0.037 0.000 0.704 98 V HN 0.392 nan 8.190 nan 0.000 0.457 99 L N -0.625 120.633 121.223 0.059 0.000 1.994 99 L HA -0.202 4.138 4.340 0.000 0.000 0.208 99 L C 2.770 179.686 176.870 0.078 0.000 1.071 99 L CA 2.212 57.088 54.840 0.060 0.000 0.745 99 L CB -0.600 41.469 42.059 0.018 0.000 0.892 99 L HN 0.536 nan 8.230 nan 0.000 0.431 100 E N -0.924 119.302 120.200 0.044 0.000 2.045 100 E HA -0.320 4.030 4.350 0.000 0.000 0.212 100 E C 2.009 178.751 176.600 0.236 0.000 1.039 100 E CA 1.811 58.284 56.400 0.122 0.000 0.860 100 E CB -0.392 29.345 29.700 0.061 0.000 0.776 100 E HN 0.511 nan 8.360 nan 0.000 0.467 101 H N 0.198 119.356 119.070 0.147 0.000 2.268 101 H HA -0.245 4.311 4.556 0.000 0.000 0.288 101 H C 2.160 177.569 175.328 0.137 0.000 1.088 101 H CA 1.800 57.933 56.048 0.142 0.000 1.182 101 H CB -1.045 28.858 29.762 0.235 0.000 1.348 101 H HN 0.316 nan 8.280 nan 0.000 0.499 102 A N 0.528 123.526 122.820 0.296 0.000 1.870 102 A HA -0.239 4.081 4.320 0.000 0.000 0.219 102 A C 2.964 180.628 177.584 0.132 0.000 1.224 102 A CA 3.117 55.259 52.037 0.176 0.000 0.650 102 A CB -1.237 17.849 19.000 0.143 0.000 0.836 102 A HN 0.264 nan 8.150 nan 0.000 0.454 103 V N 0.834 120.827 119.914 0.133 0.000 2.324 103 V HA -0.355 3.765 4.120 0.000 0.000 0.250 103 V C 2.561 178.752 176.094 0.162 0.000 1.060 103 V CA 2.757 65.127 62.300 0.116 0.000 1.042 103 V CB -0.983 30.895 31.823 0.092 0.000 0.650 103 V HN 0.810 nan 8.190 nan 0.000 0.450 104 K N 1.361 121.904 120.400 0.239 0.000 1.991 104 K HA -0.157 4.163 4.320 0.000 0.000 0.212 104 K C 1.889 178.520 176.600 0.051 0.000 1.049 104 K CA 2.010 58.391 56.287 0.157 0.000 0.932 104 K CB -0.877 31.592 32.500 -0.051 0.000 0.717 104 K HN 0.453 nan 8.250 nan 0.000 0.441 105 G N 0.431 109.256 108.800 0.042 0.000 2.959 105 G HA2 -0.059 3.901 3.960 0.000 0.000 0.203 105 G HA3 -0.059 3.901 3.960 0.000 0.000 0.203 105 G C 0.861 175.770 174.900 0.016 0.000 1.176 105 G CA 0.275 45.382 45.100 0.011 0.000 0.860 105 G HN 0.371 nan 8.290 nan 0.000 0.507 106 M N -0.499 119.120 119.600 0.031 0.000 2.300 106 M HA 0.348 4.828 4.480 0.000 0.000 0.313 106 M C 0.135 176.448 176.300 0.022 0.000 0.988 106 M CA 0.047 55.358 55.300 0.019 0.000 1.012 106 M CB 0.675 33.285 32.600 0.017 0.000 1.586 106 M HN -0.037 nan 8.290 nan 0.000 0.562 107 L N 2.657 123.903 121.223 0.038 0.000 2.399 107 L HA 0.409 4.749 4.340 0.000 0.000 0.266 107 L C -1.801 175.086 176.870 0.028 0.000 1.114 107 L CA -1.841 53.025 54.840 0.044 0.000 0.804 107 L CB 0.283 42.388 42.059 0.077 0.000 1.146 107 L HN -0.085 nan 8.230 nan 0.000 0.451 108 P HA 0.064 nan 4.420 nan 0.000 0.272 108 P C -0.413 176.895 177.300 0.014 0.000 1.230 108 P CA -0.443 62.674 63.100 0.029 0.000 0.788 108 P CB 0.514 32.245 31.700 0.052 0.000 0.949 109 K N 0.470 120.871 120.400 0.003 0.000 2.418 109 K HA 0.080 4.400 4.320 0.000 0.000 0.195 109 K C 1.146 177.739 176.600 -0.013 0.000 1.035 109 K CA 0.181 56.461 56.287 -0.012 0.000 1.003 109 K CB -0.591 31.900 32.500 -0.015 0.000 0.793 109 K HN 0.462 nan 8.250 nan 0.000 0.494 110 G N 2.448 111.246 108.800 -0.003 0.000 2.486 110 G HA2 0.092 4.052 3.960 0.000 0.000 0.272 110 G HA3 0.092 4.052 3.960 0.000 0.000 0.272 110 G C -1.707 173.189 174.900 -0.007 0.000 1.426 110 G CA -0.843 44.254 45.100 -0.005 0.000 1.058 110 G HN -0.032 nan 8.290 nan 0.000 0.531 111 P HA -0.030 nan 4.420 nan 0.000 0.217 111 P C 2.047 179.347 177.300 0.000 0.000 1.151 111 P CA 0.165 63.262 63.100 -0.004 0.000 0.828 111 P CB 0.105 31.802 31.700 -0.005 0.000 0.788 112 L N 0.066 121.289 121.223 -0.001 0.000 2.027 112 L HA 0.052 4.392 4.340 0.000 0.000 0.206 112 L C 2.276 179.155 176.870 0.014 0.000 1.074 112 L CA 2.298 57.137 54.840 -0.001 0.000 0.745 112 L CB -1.844 40.210 42.059 -0.009 0.000 0.898 112 L HN -0.030 nan 8.230 nan 0.000 0.433 113 G N -0.674 108.139 108.800 0.021 0.000 2.469 113 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 113 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 113 G C 1.850 176.776 174.900 0.042 0.000 1.150 113 G CA 0.913 46.033 45.100 0.034 0.000 0.763 113 G HN 0.384 nan 8.290 nan 0.000 0.561 114 R N -0.390 120.123 120.500 0.021 0.000 2.120 114 R HA 0.020 4.360 4.340 0.000 0.000 0.234 114 R C 2.674 179.020 176.300 0.075 0.000 1.123 114 R CA 1.176 57.292 56.100 0.027 0.000 0.975 114 R CB -0.183 30.116 30.300 -0.002 0.000 0.866 114 R HN 0.306 nan 8.270 nan 0.000 0.446 115 R N 0.469 120.994 120.500 0.041 0.000 2.093 115 R HA -0.024 4.316 4.340 0.000 0.000 0.224 115 R C 2.109 178.403 176.300 -0.009 0.000 1.101 115 R CA 0.826 56.939 56.100 0.021 0.000 0.979 115 R CB -0.017 30.283 30.300 -0.000 0.000 0.877 115 R HN 0.166 nan 8.270 nan 0.000 0.441 116 L N -0.322 120.899 121.223 -0.003 0.000 2.056 116 L HA -0.137 4.204 4.340 0.000 0.000 0.207 116 L C 2.209 179.049 176.870 -0.050 0.000 1.078 116 L CA 1.055 55.860 54.840 -0.058 0.000 0.749 116 L CB -0.472 41.580 42.059 -0.011 0.000 0.901 116 L HN 0.200 nan 8.230 nan 0.000 0.433 117 F N 1.217 121.113 119.950 -0.089 0.000 2.333 117 F HA -0.200 4.327 4.527 0.000 0.000 0.300 117 F C 2.182 177.928 175.800 -0.090 0.000 1.083 117 F CA 1.383 59.335 58.000 -0.081 0.000 1.395 117 F CB -0.146 38.824 39.000 -0.051 0.000 1.056 117 F HN -0.088 nan 8.300 nan 0.000 0.529 118 K N -0.067 120.322 120.400 -0.018 0.000 2.366 118 K HA 0.016 4.336 4.320 0.000 0.000 0.198 118 K C 1.558 178.044 176.600 -0.189 0.000 1.044 118 K CA 0.426 56.669 56.287 -0.073 0.000 0.973 118 K CB -0.080 32.444 32.500 0.039 0.000 0.767 118 K HN 0.234 nan 8.250 nan 0.000 0.475 119 R N 0.853 121.159 120.500 -0.325 0.000 2.319 119 R HA 0.110 4.450 4.340 0.000 0.000 0.204 119 R C 0.113 176.152 176.300 -0.434 0.000 0.954 119 R CA 0.174 55.944 56.100 -0.551 0.000 1.066 119 R CB 0.101 29.876 30.300 -0.876 0.000 0.991 119 R HN 0.111 nan 8.270 nan 0.000 0.486 120 L N 1.942 122.922 121.223 -0.406 0.000 2.298 120 L HA 0.334 4.674 4.340 0.000 0.000 0.284 120 L C -1.149 175.510 176.870 -0.352 0.000 1.013 120 L CA -0.361 54.242 54.840 -0.396 0.000 0.824 120 L CB 1.284 43.045 42.059 -0.496 0.000 1.221 120 L HN -0.157 nan 8.230 nan 0.000 0.418 121 K N 5.675 125.928 120.400 -0.244 0.000 2.464 121 K HA 0.406 4.726 4.320 0.000 0.000 0.252 121 K C -0.840 175.548 176.600 -0.353 0.000 1.000 121 K CA -0.490 55.648 56.287 -0.248 0.000 0.951 121 K CB 2.087 34.602 32.500 0.025 0.000 1.183 121 K HN 0.364 nan 8.250 nan 0.000 0.445 122 V N 4.139 123.779 119.914 -0.457 0.000 2.427 122 V HA 0.412 4.532 4.120 0.000 0.000 0.286 122 V C -0.813 174.974 176.094 -0.511 0.000 1.034 122 V CA -0.665 61.431 62.300 -0.339 0.000 0.893 122 V CB 0.521 32.222 31.823 -0.204 0.000 0.982 122 V HN 0.514 nan 8.190 nan 0.000 0.452 123 Y N 1.742 122.071 120.300 0.048 0.000 2.425 123 Y HA 0.586 5.136 4.550 0.000 0.000 0.344 123 Y C 0.535 176.466 175.900 0.051 0.000 0.969 123 Y CA -0.915 57.224 58.100 0.066 0.000 1.052 123 Y CB 1.961 40.484 38.460 0.105 0.000 1.215 123 Y HN 0.611 nan 8.280 nan 0.000 0.451 124 A N 2.864 125.796 122.820 0.187 0.000 3.046 124 A HA 0.361 4.681 4.320 0.000 0.000 0.259 124 A C 1.090 178.746 177.584 0.121 0.000 1.843 124 A CA 0.469 52.578 52.037 0.120 0.000 1.451 124 A CB -1.387 17.666 19.000 0.088 0.000 1.025 124 A HN 0.977 nan 8.150 nan 0.000 0.625 125 G N 1.592 110.477 108.800 0.140 0.000 2.335 125 G HA2 0.263 4.223 3.960 0.000 0.000 0.285 125 G HA3 0.263 4.223 3.960 0.000 0.000 0.285 125 G C -1.456 173.487 174.900 0.070 0.000 1.448 125 G CA -0.248 44.919 45.100 0.113 0.000 1.070 125 G HN 0.480 nan 8.290 nan 0.000 0.564 126 P HA 0.217 nan 4.420 nan 0.000 0.302 126 P C -0.912 176.421 177.300 0.056 0.000 1.301 126 P CA -0.013 63.129 63.100 0.070 0.000 0.745 126 P CB 0.235 31.966 31.700 0.051 0.000 1.331 127 D N -1.538 118.892 120.400 0.051 0.000 4.535 127 D HA -0.103 4.537 4.640 0.000 0.000 0.236 127 D C -0.315 175.945 176.300 -0.067 0.000 1.142 127 D CA 0.534 54.507 54.000 -0.045 0.000 1.102 127 D CB -1.668 39.093 40.800 -0.065 0.000 0.703 127 D HN 0.549 nan 8.370 nan 0.000 0.331 128 H N 0.891 119.897 119.070 -0.108 0.000 2.726 128 H HA 0.403 4.959 4.556 0.000 0.000 0.244 128 H C -2.575 172.574 175.328 -0.297 0.000 1.669 128 H CA -2.050 53.839 56.048 -0.266 0.000 1.293 128 H CB -0.145 29.590 29.762 -0.046 0.000 1.640 128 H HN 0.066 nan 8.280 nan 0.000 0.553 129 P HA -0.026 nan 4.420 nan 0.000 0.257 129 P C 0.378 177.559 177.300 -0.198 0.000 1.189 129 P CA 0.994 63.902 63.100 -0.320 0.000 0.780 129 P CB 0.811 32.356 31.700 -0.258 0.000 0.772 130 H N 1.446 120.391 119.070 -0.208 0.000 3.170 130 H HA 0.012 4.568 4.556 0.000 0.000 0.107 130 H C -0.337 174.964 175.328 -0.046 0.000 1.314 130 H CA -0.162 55.856 56.048 -0.050 0.000 0.600 130 H CB -0.287 29.548 29.762 0.121 0.000 0.878 130 H HN 0.336 nan 8.280 nan 0.000 0.181 131 Q N 1.097 121.143 119.800 0.410 0.000 2.286 131 Q HA 0.370 4.710 4.340 0.000 0.000 0.290 131 Q C 0.207 176.207 176.000 -0.000 0.000 1.049 131 Q CA 0.685 56.610 55.803 0.203 0.000 0.923 131 Q CB 0.882 29.798 28.738 0.297 0.000 1.183 131 Q HN 0.479 nan 8.270 nan 0.000 0.383 132 A N 3.905 126.630 122.820 -0.159 0.000 2.430 132 A HA 0.143 4.463 4.320 0.000 0.000 0.243 132 A C -0.016 177.463 177.584 -0.175 0.000 1.254 132 A CA 0.117 52.057 52.037 -0.161 0.000 0.914 132 A CB 0.511 19.395 19.000 -0.194 0.000 0.998 132 A HN 0.701 nan 8.150 nan 0.000 0.515 133 Q N 0.035 119.717 119.800 -0.196 0.000 2.518 133 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 133 Q C -1.740 174.246 176.000 -0.023 0.000 0.962 133 Q CA -0.535 55.206 55.803 -0.102 0.000 0.982 133 Q CB 0.934 29.602 28.738 -0.117 0.000 1.516 133 Q HN 0.478 nan 8.270 nan 0.000 0.426 134 R N 1.837 122.360 120.500 0.038 0.000 2.734 134 R HA 0.363 4.703 4.340 0.000 0.000 0.242 134 R C -2.784 173.542 176.300 0.042 0.000 1.617 134 R CA -1.377 54.753 56.100 0.050 0.000 1.572 134 R CB 0.569 30.865 30.300 -0.006 0.000 1.477 134 R HN 0.288 nan 8.270 nan 0.000 0.707 135 P HA -0.038 nan 4.420 nan 0.000 0.269 135 P C -0.572 176.745 177.300 0.029 0.000 1.263 135 P CA 0.235 63.364 63.100 0.048 0.000 0.813 135 P CB 0.875 32.613 31.700 0.064 0.000 0.868 136 E N 3.725 123.933 120.200 0.014 0.000 2.328 136 E HA 0.012 4.362 4.350 0.000 0.000 0.265 136 E C -0.267 176.333 176.600 0.000 0.000 1.057 136 E CA -0.255 56.146 56.400 0.000 0.000 0.916 136 E CB 0.340 30.042 29.700 0.003 0.000 0.993 136 E HN 0.239 nan 8.360 nan 0.000 0.446 137 K N 4.082 124.475 120.400 -0.011 0.000 2.087 137 K HA 0.385 4.705 4.320 0.000 0.000 0.255 137 K C -0.905 175.683 176.600 -0.020 0.000 0.988 137 K CA -0.644 55.632 56.287 -0.018 0.000 0.915 137 K CB 0.764 33.242 32.500 -0.037 0.000 1.043 137 K HN 0.488 nan 8.250 nan 0.000 0.457 138 L N 2.755 123.967 121.223 -0.019 0.000 2.319 138 L HA 0.532 4.872 4.340 0.000 0.000 0.281 138 L C -0.202 176.654 176.870 -0.023 0.000 1.005 138 L CA 0.165 54.995 54.840 -0.016 0.000 0.828 138 L CB 1.521 43.575 42.059 -0.008 0.000 1.227 138 L HN 0.966 nan 8.230 nan 0.000 0.415 139 E N 0.000 120.185 120.200 -0.025 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440