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 2ou5_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSDTVLTGL LDTVWQQFGR GTKDRHHPAR HPTLATIGTD GPDLRTLVLR DATA SEQUENCE AASHAEATLE FHTDAASPKV AHIRRDARVA IHIWIPKASL QVRAKAIAKI DATA SEQUENCE LPGDPNLFAQ LPEAARXNYQ GPVPGTPLPA EPDATPNRFT RLICHLSEID DATA SEQUENCE VLHLTTPHQR AVYTAPDWRG IWVSP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.868 174.900 -0.054 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 D N 1.521 122.023 120.400 0.169 0.000 2.178 3 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 3 D C 1.775 178.148 176.300 0.122 0.000 0.980 3 D CA 2.058 56.130 54.000 0.119 0.000 0.842 3 D CB -0.562 40.289 40.800 0.086 0.000 0.948 3 D HN 0.670 nan 8.370 nan 0.000 0.472 4 T N 0.106 114.735 114.554 0.125 0.000 2.777 4 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 4 T C 2.236 177.021 174.700 0.141 0.000 1.040 4 T CA 0.666 62.834 62.100 0.113 0.000 1.141 4 T CB -0.277 68.647 68.868 0.093 0.000 0.868 4 T HN -0.011 nan 8.240 nan 0.000 0.444 5 V N 1.532 121.564 119.914 0.196 0.000 2.295 5 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 5 V C 2.512 178.762 176.094 0.260 0.000 1.049 5 V CA 1.449 63.905 62.300 0.260 0.000 1.024 5 V CB -0.718 31.327 31.823 0.370 0.000 0.648 5 V HN 0.417 nan 8.190 nan 0.000 0.447 6 L N -0.338 121.003 121.223 0.197 0.000 2.012 6 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 6 L C 2.664 179.642 176.870 0.180 0.000 1.073 6 L CA 2.175 57.021 54.840 0.010 0.000 0.748 6 L CB -0.843 41.086 42.059 -0.217 0.000 0.891 6 L HN 0.374 nan 8.230 nan 0.000 0.431 7 T N -0.683 113.961 114.554 0.151 0.000 2.708 7 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 7 T C 1.764 176.520 174.700 0.093 0.000 1.037 7 T CA 1.318 63.498 62.100 0.134 0.000 1.146 7 T CB -0.573 68.358 68.868 0.105 0.000 0.865 7 T HN 0.579 nan 8.240 nan 0.000 0.435 8 G N 1.434 110.291 108.800 0.096 0.000 2.440 8 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 8 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 8 G C 1.519 176.444 174.900 0.042 0.000 1.154 8 G CA 0.810 45.953 45.100 0.071 0.000 0.767 8 G HN 0.401 nan 8.290 nan 0.000 0.552 9 L N 0.041 121.307 121.223 0.071 0.000 2.046 9 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 9 L C 2.538 179.347 176.870 -0.103 0.000 1.077 9 L CA 1.498 56.354 54.840 0.028 0.000 0.747 9 L CB -0.617 41.532 42.059 0.150 0.000 0.896 9 L HN 0.202 nan 8.230 nan 0.000 0.432 10 L N -0.463 120.653 121.223 -0.178 0.000 2.046 10 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 10 L C 2.048 178.803 176.870 -0.193 0.000 1.077 10 L CA 1.857 56.445 54.840 -0.421 0.000 0.747 10 L CB -1.018 40.667 42.059 -0.622 0.000 0.896 10 L HN 0.289 nan 8.230 nan 0.000 0.432 11 D N -1.046 119.329 120.400 -0.040 0.000 2.123 11 D HA -0.175 4.464 4.640 -0.000 0.000 0.196 11 D C 2.080 178.361 176.300 -0.032 0.000 0.992 11 D CA 1.821 55.847 54.000 0.043 0.000 0.833 11 D CB -0.294 40.547 40.800 0.069 0.000 0.954 11 D HN 0.374 nan 8.370 nan 0.000 0.455 12 T N 0.256 114.756 114.554 -0.090 0.000 2.746 12 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 12 T C 2.239 176.788 174.700 -0.252 0.000 1.039 12 T CA 0.756 62.775 62.100 -0.135 0.000 1.142 12 T CB -0.352 68.436 68.868 -0.133 0.000 0.866 12 T HN -0.022 nan 8.240 nan 0.000 0.444 13 V N -0.162 119.530 119.914 -0.371 0.000 2.287 13 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 13 V C 2.086 177.643 176.094 -0.894 0.000 1.053 13 V CA 1.544 63.440 62.300 -0.674 0.000 1.027 13 V CB -0.708 30.658 31.823 -0.762 0.000 0.646 13 V HN 0.609 nan 8.190 nan 0.000 0.447 14 W N -0.485 120.472 121.300 -0.572 0.000 2.402 14 W HA -0.140 4.520 4.660 -0.000 0.000 0.286 14 W C 2.681 179.068 176.519 -0.221 0.000 1.221 14 W CA 1.309 58.423 57.345 -0.385 0.000 1.257 14 W CB -0.247 28.926 29.460 -0.479 0.000 1.120 14 W HN 0.162 nan 8.180 nan 0.000 0.551 15 Q N 0.388 120.176 119.800 -0.019 0.000 2.167 15 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 15 Q C 1.904 177.832 176.000 -0.120 0.000 0.970 15 Q CA 1.327 57.109 55.803 -0.034 0.000 0.855 15 Q CB -0.185 28.532 28.738 -0.034 0.000 0.911 15 Q HN 0.334 nan 8.270 nan 0.000 0.438 16 Q N -0.468 119.199 119.800 -0.221 0.000 2.079 16 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 16 Q C 2.031 177.902 176.000 -0.214 0.000 0.974 16 Q CA 0.849 56.500 55.803 -0.253 0.000 0.840 16 Q CB -0.401 28.195 28.738 -0.237 0.000 0.898 16 Q HN 0.348 nan 8.270 nan 0.000 0.430 17 F N 0.800 120.630 119.950 -0.199 0.000 2.126 17 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 17 F C 2.467 178.177 175.800 -0.150 0.000 1.096 17 F CA 1.167 59.054 58.000 -0.189 0.000 1.255 17 F CB -1.410 37.453 39.000 -0.228 0.000 0.997 17 F HN 0.151 nan 8.300 nan 0.000 0.479 18 G N -0.092 108.761 108.800 0.088 0.000 2.446 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 18 G C 1.940 176.788 174.900 -0.088 0.000 1.168 18 G CA 0.594 45.703 45.100 0.016 0.000 0.771 18 G HN 0.093 nan 8.290 nan 0.000 0.551 19 R N 0.737 121.117 120.500 -0.201 0.000 2.105 19 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 19 R C 2.776 178.886 176.300 -0.316 0.000 1.135 19 R CA 1.116 57.014 56.100 -0.336 0.000 0.967 19 R CB -1.510 28.384 30.300 -0.676 0.000 0.861 19 R HN 0.372 nan 8.270 nan 0.000 0.442 20 G N 0.300 108.937 108.800 -0.272 0.000 2.462 20 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 20 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 20 G C 1.399 176.242 174.900 -0.096 0.000 1.121 20 G CA 1.459 46.489 45.100 -0.116 0.000 0.758 20 G HN 0.508 nan 8.290 nan 0.000 0.559 21 T N -2.390 112.110 114.554 -0.091 0.000 3.085 21 T HA 0.201 4.551 4.350 -0.000 0.000 0.263 21 T C 1.986 176.651 174.700 -0.057 0.000 1.127 21 T CA 1.092 63.144 62.100 -0.079 0.000 1.103 21 T CB 0.056 68.880 68.868 -0.073 0.000 0.921 21 T HN 0.326 nan 8.240 nan 0.000 0.510 22 K N 0.070 120.435 120.400 -0.058 0.000 2.435 22 K HA 0.210 4.530 4.320 -0.000 0.000 0.199 22 K C -0.283 176.306 176.600 -0.018 0.000 1.153 22 K CA 0.108 56.373 56.287 -0.037 0.000 0.974 22 K CB 0.742 33.216 32.500 -0.044 0.000 0.997 22 K HN 0.191 nan 8.250 nan 0.000 0.547 23 D N 0.315 120.708 120.400 -0.013 0.000 2.402 23 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 23 D C 0.145 176.486 176.300 0.067 0.000 1.294 23 D CA -0.299 53.726 54.000 0.041 0.000 0.948 23 D CB 0.846 41.689 40.800 0.072 0.000 1.202 23 D HN -0.161 nan 8.370 nan 0.000 0.561 24 R N 0.993 121.535 120.500 0.071 0.000 2.261 24 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 24 R C 1.497 177.892 176.300 0.159 0.000 1.141 24 R CA 0.992 57.142 56.100 0.082 0.000 1.001 24 R CB -0.002 30.362 30.300 0.106 0.000 0.866 24 R HN 0.557 nan 8.270 nan 0.000 0.468 25 H N -1.221 117.888 119.070 0.066 0.000 2.592 25 H HA 0.027 4.583 4.556 -0.000 0.000 0.265 25 H C 0.058 175.427 175.328 0.069 0.000 0.955 25 H CA -0.066 56.024 56.048 0.071 0.000 1.175 25 H CB 0.443 30.232 29.762 0.046 0.000 1.433 25 H HN 0.121 nan 8.280 nan 0.000 0.537 26 H N 1.662 120.761 119.070 0.049 0.000 2.652 26 H HA 0.039 4.595 4.556 -0.000 0.000 0.349 26 H C -1.744 173.565 175.328 -0.031 0.000 1.099 26 H CA -1.612 54.432 56.048 -0.006 0.000 1.417 26 H CB 1.835 31.591 29.762 -0.010 0.000 1.457 26 H HN 0.110 nan 8.280 nan 0.000 0.568 27 P HA -0.095 nan 4.420 nan 0.000 0.219 27 P C 0.869 178.258 177.300 0.147 0.000 1.146 27 P CA 1.622 64.696 63.100 -0.043 0.000 0.808 27 P CB 0.085 31.666 31.700 -0.199 0.000 0.779 28 A N -0.405 122.648 122.820 0.389 0.000 2.209 28 A HA -0.113 4.207 4.320 -0.000 0.000 0.212 28 A C 2.255 179.904 177.584 0.108 0.000 1.158 28 A CA 0.917 53.104 52.037 0.250 0.000 0.742 28 A CB -0.918 18.213 19.000 0.219 0.000 0.790 28 A HN -0.031 nan 8.150 nan 0.000 0.472 29 R N 0.372 120.890 120.500 0.031 0.000 2.127 29 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 29 R C -0.140 175.968 176.300 -0.320 0.000 1.134 29 R CA 1.708 57.680 56.100 -0.215 0.000 0.975 29 R CB -0.602 29.482 30.300 -0.360 0.000 0.865 29 R HN 0.663 nan 8.270 nan 0.000 0.447 30 H N -0.614 118.525 119.070 0.115 0.000 2.336 30 H HA 0.359 4.915 4.556 -0.000 0.000 0.230 30 H C -2.332 173.066 175.328 0.116 0.000 1.426 30 H CA -2.283 53.828 56.048 0.104 0.000 1.359 30 H CB 0.898 30.700 29.762 0.066 0.000 1.555 30 H HN 0.197 nan 8.280 nan 0.000 0.512 31 P HA 0.057 nan 4.420 nan 0.000 0.272 31 P C -0.080 177.295 177.300 0.125 0.000 1.240 31 P CA -0.265 62.954 63.100 0.199 0.000 0.791 31 P CB 0.938 32.788 31.700 0.249 0.000 0.978 32 T N 1.833 116.466 114.554 0.131 0.000 2.767 32 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 32 T C -0.344 174.360 174.700 0.008 0.000 0.973 32 T CA -0.294 61.846 62.100 0.067 0.000 0.996 32 T CB 0.255 69.197 68.868 0.122 0.000 0.927 32 T HN 0.184 nan 8.240 nan 0.000 0.456 33 L N 3.654 124.817 121.223 -0.099 0.000 2.296 33 L HA 0.787 5.127 4.340 -0.000 0.000 0.286 33 L C -0.274 176.565 176.870 -0.052 0.000 1.023 33 L CA -0.363 54.401 54.840 -0.126 0.000 0.812 33 L CB 0.761 42.634 42.059 -0.310 0.000 1.223 33 L HN 0.740 nan 8.230 nan 0.000 0.421 34 A N 3.065 125.879 122.820 -0.009 0.000 2.324 34 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 34 A C -0.245 177.357 177.584 0.029 0.000 1.165 34 A CA -0.035 52.008 52.037 0.010 0.000 0.813 34 A CB 0.918 19.924 19.000 0.010 0.000 1.197 34 A HN 0.763 nan 8.150 nan 0.000 0.484 35 T N -0.862 113.724 114.554 0.053 0.000 2.907 35 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 35 T C -0.331 174.372 174.700 0.006 0.000 1.066 35 T CA -0.583 61.561 62.100 0.073 0.000 1.012 35 T CB 0.872 69.865 68.868 0.209 0.000 1.184 35 T HN 0.407 nan 8.240 nan 0.000 0.522 36 I N 1.903 122.456 120.570 -0.028 0.000 2.337 36 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 36 I C 1.158 177.091 176.117 -0.305 0.000 1.046 36 I CA -0.333 60.901 61.300 -0.108 0.000 1.324 36 I CB 0.640 38.602 38.000 -0.063 0.000 1.409 36 I HN 0.951 nan 8.210 nan 0.000 0.494 37 G N 2.956 111.487 108.800 -0.448 0.000 2.641 37 G HA2 0.245 4.205 3.960 -0.000 0.000 0.239 37 G HA3 0.245 4.205 3.960 -0.000 0.000 0.239 37 G C 0.992 175.643 174.900 -0.415 0.000 1.402 37 G CA 0.279 44.837 45.100 -0.903 0.000 1.046 37 G HN 0.568 nan 8.290 nan 0.000 0.565 38 T N -3.269 111.119 114.554 -0.276 0.000 3.043 38 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 38 T C 0.476 175.131 174.700 -0.075 0.000 1.094 38 T CA 1.471 63.505 62.100 -0.109 0.000 1.127 38 T CB 0.187 69.041 68.868 -0.024 0.000 0.905 38 T HN 0.342 nan 8.240 nan 0.000 0.490 39 D N 0.353 120.706 120.400 -0.078 0.000 2.846 39 D HA 0.477 5.117 4.640 -0.000 0.000 0.279 39 D C 0.246 176.514 176.300 -0.055 0.000 1.222 39 D CA 0.664 54.633 54.000 -0.051 0.000 0.769 39 D CB 0.384 41.165 40.800 -0.031 0.000 1.299 39 D HN 0.633 nan 8.370 nan 0.000 0.537 40 G N 1.767 110.527 108.800 -0.068 0.000 2.498 40 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.651 40 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.651 40 G C -2.790 172.062 174.900 -0.079 0.000 1.284 40 G CA -0.726 44.338 45.100 -0.060 0.000 0.950 40 G HN 0.217 nan 8.290 nan 0.000 0.511 41 P HA 0.501 nan 4.420 nan 0.000 0.274 41 P C -1.011 176.264 177.300 -0.041 0.000 1.237 41 P CA 0.141 63.209 63.100 -0.053 0.000 0.793 41 P CB 1.554 33.234 31.700 -0.033 0.000 0.977 42 D N 0.073 120.462 120.400 -0.018 0.000 2.645 42 D HA 0.648 5.288 4.640 -0.000 0.000 0.228 42 D C -1.027 175.291 176.300 0.030 0.000 1.148 42 D CA -0.454 53.562 54.000 0.025 0.000 0.860 42 D CB 1.526 42.388 40.800 0.105 0.000 1.548 42 D HN 0.413 nan 8.370 nan 0.000 0.460 43 L N -0.430 120.804 121.223 0.019 0.000 2.540 43 L HA 0.848 5.188 4.340 -0.000 0.000 0.256 43 L C -1.487 175.378 176.870 -0.008 0.000 1.001 43 L CA -0.981 53.859 54.840 0.001 0.000 0.843 43 L CB 2.493 44.544 42.059 -0.013 0.000 1.436 43 L HN 0.480 nan 8.230 nan 0.000 0.410 44 R N 0.086 120.571 120.500 -0.025 0.000 2.709 44 R HA 0.421 4.761 4.340 -0.000 0.000 0.270 44 R C -1.586 174.688 176.300 -0.044 0.000 1.038 44 R CA -0.438 55.643 56.100 -0.031 0.000 0.872 44 R CB 1.068 31.346 30.300 -0.037 0.000 1.259 44 R HN 0.722 nan 8.270 nan 0.000 0.473 45 T N 2.403 116.943 114.554 -0.023 0.000 2.919 45 T HA 0.486 4.836 4.350 -0.000 0.000 0.302 45 T C 0.042 174.732 174.700 -0.016 0.000 1.031 45 T CA 0.008 62.108 62.100 -0.001 0.000 1.127 45 T CB 0.313 69.187 68.868 0.011 0.000 0.952 45 T HN 0.325 nan 8.240 nan 0.000 0.540 46 L N 2.200 123.414 121.223 -0.015 0.000 2.327 46 L HA 0.563 4.903 4.340 -0.000 0.000 0.258 46 L C -0.409 176.600 176.870 0.233 0.000 1.024 46 L CA -1.009 53.853 54.840 0.036 0.000 0.825 46 L CB 1.791 43.729 42.059 -0.202 0.000 1.386 46 L HN 0.316 nan 8.230 nan 0.000 0.417 47 V N 2.244 122.320 119.914 0.271 0.000 2.461 47 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 47 V C -0.075 176.153 176.094 0.222 0.000 1.047 47 V CA -0.458 61.964 62.300 0.203 0.000 0.955 47 V CB 1.260 33.168 31.823 0.142 0.000 0.988 47 V HN 0.459 nan 8.190 nan 0.000 0.471 48 L N 7.581 128.863 121.223 0.099 0.000 2.433 48 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 48 L C 1.304 178.053 176.870 -0.203 0.000 1.128 48 L CA 0.717 55.485 54.840 -0.119 0.000 0.875 48 L CB 0.309 42.291 42.059 -0.128 0.000 1.171 48 L HN 0.509 nan 8.230 nan 0.000 0.463 49 R N 4.049 124.350 120.500 -0.332 0.000 2.175 49 R HA 0.497 4.836 4.340 -0.000 0.000 0.202 49 R C -0.068 176.095 176.300 -0.229 0.000 1.018 49 R CA 0.697 56.614 56.100 -0.306 0.000 1.029 49 R CB -0.109 29.837 30.300 -0.590 0.000 0.959 49 R HN 0.670 nan 8.270 nan 0.000 0.480 50 A N 0.040 122.700 122.820 -0.267 0.000 2.604 50 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 50 A C -1.709 175.758 177.584 -0.194 0.000 1.067 50 A CA -0.181 51.750 52.037 -0.176 0.000 0.683 50 A CB 1.750 20.674 19.000 -0.127 0.000 1.281 50 A HN 0.137 nan 8.150 nan 0.000 0.407 51 A N 0.112 122.876 122.820 -0.092 0.000 2.520 51 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 51 A C -0.600 177.007 177.584 0.039 0.000 1.051 51 A CA 0.150 52.188 52.037 0.002 0.000 0.690 51 A CB 1.528 20.587 19.000 0.099 0.000 1.281 51 A HN 2.104 nan 8.150 nan 0.000 0.402 52 S N 0.592 116.302 115.700 0.017 0.000 2.789 52 S HA 0.339 4.809 4.470 -0.000 0.000 0.286 52 S C 0.529 174.806 174.600 -0.539 0.000 1.153 52 S CA -0.348 57.753 58.200 -0.165 0.000 1.084 52 S CB 0.308 63.414 63.200 -0.156 0.000 1.036 52 S HN 0.910 nan 8.310 nan 0.000 0.484 53 H N 4.285 122.798 119.070 -0.928 0.000 2.319 53 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 53 H C 2.061 176.776 175.328 -1.022 0.000 1.092 53 H CA 1.839 56.852 56.048 -1.725 0.000 1.302 53 H CB 0.090 29.146 29.762 -1.176 0.000 1.373 53 H HN 0.762 nan 8.280 nan 0.000 0.497 54 A N 0.749 123.270 122.820 -0.499 0.000 1.908 54 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 54 A C 2.054 179.466 177.584 -0.288 0.000 1.181 54 A CA 1.959 53.762 52.037 -0.390 0.000 0.627 54 A CB -0.305 18.531 19.000 -0.273 0.000 0.818 54 A HN 0.661 nan 8.150 nan 0.000 0.445 55 E N -1.459 118.590 120.200 -0.251 0.000 2.474 55 E HA 0.382 4.732 4.350 -0.000 0.000 0.194 55 E C 0.634 177.173 176.600 -0.101 0.000 1.041 55 E CA 0.296 56.620 56.400 -0.127 0.000 0.874 55 E CB -0.001 29.644 29.700 -0.092 0.000 0.914 55 E HN 0.713 nan 8.360 nan 0.000 0.498 56 A N 1.789 124.450 122.820 -0.264 0.000 2.687 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.299 56 A C 0.449 178.096 177.584 0.104 0.000 1.497 56 A CA 1.128 53.102 52.037 -0.103 0.000 0.751 56 A CB -2.527 16.488 19.000 0.025 0.000 1.048 56 A HN 0.310 nan 8.150 nan 0.000 0.464 57 T N -1.869 112.695 114.554 0.016 0.000 2.887 57 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 57 T C -0.372 174.304 174.700 -0.040 0.000 1.021 57 T CA -0.891 61.162 62.100 -0.078 0.000 1.000 57 T CB 2.157 70.871 68.868 -0.256 0.000 1.034 57 T HN 0.762 nan 8.240 nan 0.000 0.467 58 L N 1.412 122.517 121.223 -0.196 0.000 2.365 58 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 58 L C -0.085 176.485 176.870 -0.499 0.000 1.000 58 L CA -0.877 53.724 54.840 -0.398 0.000 0.819 58 L CB 2.170 43.895 42.059 -0.557 0.000 1.284 58 L HN 0.800 nan 8.230 nan 0.000 0.418 59 E N 2.280 122.113 120.200 -0.610 0.000 2.183 59 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 59 E C -1.712 174.424 176.600 -0.774 0.000 0.919 59 E CA -0.513 55.587 56.400 -0.500 0.000 0.781 59 E CB 1.410 30.955 29.700 -0.258 0.000 1.140 59 E HN 0.318 nan 8.360 nan 0.000 0.402 60 F N 1.186 121.085 119.950 -0.086 0.000 2.593 60 F HA 0.421 4.948 4.527 -0.000 0.000 0.320 60 F C -0.098 175.723 175.800 0.033 0.000 1.060 60 F CA -0.750 57.196 58.000 -0.090 0.000 0.940 60 F CB 1.699 40.685 39.000 -0.022 0.000 1.268 60 F HN 0.455 nan 8.300 nan 0.000 0.475 61 H N -0.483 118.719 119.070 0.221 0.000 2.492 61 H HA 0.653 5.209 4.556 -0.000 0.000 0.345 61 H C -0.462 175.004 175.328 0.229 0.000 1.136 61 H CA -0.710 55.423 56.048 0.143 0.000 1.202 61 H CB 2.284 32.155 29.762 0.182 0.000 1.524 61 H HN 0.606 nan 8.280 nan 0.000 0.506 62 T N 0.614 115.369 114.554 0.336 0.000 2.731 62 T HA 0.043 4.393 4.350 -0.000 0.000 0.300 62 T C -1.564 173.370 174.700 0.390 0.000 1.283 62 T CA -0.827 61.453 62.100 0.298 0.000 1.005 62 T CB 1.600 70.558 68.868 0.151 0.000 1.420 62 T HN 0.601 nan 8.240 nan 0.000 0.503 63 D N 1.021 121.589 120.400 0.281 0.000 2.313 63 D HA 0.528 5.168 4.640 -0.000 0.000 0.239 63 D C 1.203 177.586 176.300 0.138 0.000 1.142 63 D CA 0.059 54.225 54.000 0.277 0.000 0.847 63 D CB 1.483 42.350 40.800 0.111 0.000 1.082 63 D HN 0.655 nan 8.370 nan 0.000 0.480 64 A N 3.944 126.838 122.820 0.124 0.000 1.997 64 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 64 A C 1.908 179.514 177.584 0.037 0.000 1.172 64 A CA 2.011 54.082 52.037 0.057 0.000 0.645 64 A CB -0.441 18.580 19.000 0.036 0.000 0.813 64 A HN 0.637 nan 8.150 nan 0.000 0.454 65 A N -0.016 122.831 122.820 0.046 0.000 2.238 65 A HA 0.346 4.666 4.320 -0.000 0.000 0.208 65 A C 1.373 178.958 177.584 0.001 0.000 1.177 65 A CA 0.754 52.805 52.037 0.024 0.000 0.804 65 A CB -0.697 18.323 19.000 0.032 0.000 0.823 65 A HN 0.802 nan 8.150 nan 0.000 0.482 66 S N -0.732 114.963 115.700 -0.008 0.000 2.601 66 S HA 0.398 4.867 4.470 -0.000 0.000 0.271 66 S C -1.691 172.850 174.600 -0.099 0.000 1.305 66 S CA -1.013 57.160 58.200 -0.044 0.000 1.022 66 S CB 0.970 64.145 63.200 -0.042 0.000 0.940 66 S HN 0.041 nan 8.310 nan 0.000 0.525 67 P HA -0.200 nan 4.420 nan 0.000 0.216 67 P C 1.416 178.337 177.300 -0.632 0.000 1.153 67 P CA 1.620 64.543 63.100 -0.296 0.000 0.858 67 P CB -0.068 31.500 31.700 -0.220 0.000 0.789 68 K N -0.313 119.797 120.400 -0.484 0.000 2.152 68 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 68 K C 1.649 178.126 176.600 -0.206 0.000 1.048 68 K CA 1.622 57.659 56.287 -0.416 0.000 0.933 68 K CB -1.126 31.267 32.500 -0.178 0.000 0.721 68 K HN 0.008 nan 8.250 nan 0.000 0.447 69 V N 1.744 121.580 119.914 -0.131 0.000 2.379 69 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 69 V C 2.732 178.814 176.094 -0.019 0.000 1.044 69 V CA 1.775 64.052 62.300 -0.040 0.000 1.036 69 V CB -0.603 31.212 31.823 -0.013 0.000 0.664 69 V HN 0.552 nan 8.190 nan 0.000 0.453 70 A N -0.558 122.235 122.820 -0.045 0.000 1.902 70 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 70 A C 1.988 179.643 177.584 0.118 0.000 1.181 70 A CA 2.107 54.158 52.037 0.025 0.000 0.623 70 A CB -0.890 18.126 19.000 0.027 0.000 0.818 70 A HN 0.743 nan 8.150 nan 0.000 0.443 71 H N -0.755 118.321 119.070 0.010 0.000 2.319 71 H HA -0.078 4.478 4.556 0.000 0.000 0.299 71 H C 2.005 177.340 175.328 0.013 0.000 1.092 71 H CA 1.299 57.352 56.048 0.008 0.000 1.302 71 H CB -0.152 29.612 29.762 0.004 0.000 1.373 71 H HN 0.448 nan 8.280 nan 0.000 0.497 72 I N 0.712 121.365 120.570 0.138 0.000 2.315 72 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 72 I C 2.430 178.587 176.117 0.067 0.000 1.117 72 I CA 0.908 62.261 61.300 0.088 0.000 1.404 72 I CB -0.171 37.870 38.000 0.068 0.000 1.071 72 I HN 0.193 nan 8.210 nan 0.000 0.419 73 R N 0.175 120.710 120.500 0.058 0.000 2.127 73 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 73 R C 2.574 178.900 176.300 0.043 0.000 1.134 73 R CA 1.232 57.359 56.100 0.044 0.000 0.975 73 R CB -0.320 30.001 30.300 0.036 0.000 0.865 73 R HN 0.276 nan 8.270 nan 0.000 0.447 74 R N -0.373 120.159 120.500 0.053 0.000 2.140 74 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 74 R C 0.346 176.666 176.300 0.034 0.000 1.059 74 R CA 0.729 56.853 56.100 0.040 0.000 1.000 74 R CB -0.322 30.002 30.300 0.041 0.000 0.910 74 R HN 0.236 nan 8.270 nan 0.000 0.455 75 D N -1.608 118.818 120.400 0.043 0.000 2.478 75 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 75 D C -0.142 176.188 176.300 0.049 0.000 1.364 75 D CA -0.032 53.990 54.000 0.036 0.000 0.987 75 D CB 1.689 42.502 40.800 0.022 0.000 1.328 75 D HN 0.051 nan 8.370 nan 0.000 0.584 76 A N 4.074 126.923 122.820 0.048 0.000 2.235 76 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 76 A C 1.003 178.626 177.584 0.066 0.000 1.172 76 A CA 0.199 52.272 52.037 0.060 0.000 0.786 76 A CB -0.047 18.987 19.000 0.058 0.000 0.804 76 A HN 0.434 nan 8.150 nan 0.000 0.479 77 R N 0.340 120.873 120.500 0.054 0.000 2.370 77 R HA 0.344 4.684 4.340 -0.000 0.000 0.309 77 R C -0.295 176.040 176.300 0.057 0.000 1.059 77 R CA 0.176 56.309 56.100 0.055 0.000 0.981 77 R CB 0.615 30.939 30.300 0.040 0.000 0.972 77 R HN 0.300 nan 8.270 nan 0.000 0.437 78 V N -0.733 119.222 119.914 0.069 0.000 3.126 78 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 78 V C -0.606 175.530 176.094 0.069 0.000 1.138 78 V CA -1.106 61.233 62.300 0.065 0.000 1.034 78 V CB 2.098 33.963 31.823 0.070 0.000 1.075 78 V HN 0.768 nan 8.190 nan 0.000 0.442 79 A N 2.035 124.892 122.820 0.061 0.000 2.435 79 A HA 0.962 5.282 4.320 -0.000 0.000 0.304 79 A C -1.029 176.603 177.584 0.079 0.000 1.064 79 A CA -0.762 51.321 52.037 0.076 0.000 0.727 79 A CB 1.541 20.581 19.000 0.067 0.000 1.284 79 A HN 0.976 nan 8.150 nan 0.000 0.415 80 I N 1.820 122.456 120.570 0.110 0.000 2.647 80 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 80 I C -0.738 175.495 176.117 0.194 0.000 1.078 80 I CA -0.455 60.920 61.300 0.125 0.000 1.048 80 I CB 2.327 40.396 38.000 0.115 0.000 1.239 80 I HN 0.828 nan 8.210 nan 0.000 0.421 81 H N 6.593 125.719 119.070 0.094 0.000 2.806 81 H HA 0.670 5.226 4.556 -0.000 0.000 0.367 81 H C -1.940 173.480 175.328 0.153 0.000 1.136 81 H CA -0.568 55.550 56.048 0.116 0.000 1.178 81 H CB 2.224 32.037 29.762 0.084 0.000 1.718 81 H HN 0.503 nan 8.280 nan 0.000 0.540 82 I N 3.681 124.031 120.570 -0.368 0.000 2.619 82 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 82 I C -0.925 175.006 176.117 -0.309 0.000 1.100 82 I CA -0.745 60.415 61.300 -0.233 0.000 1.043 82 I CB 2.792 40.806 38.000 0.022 0.000 1.239 82 I HN 0.471 nan 8.210 nan 0.000 0.420 83 W N 7.949 129.080 121.300 -0.282 0.000 2.314 83 W HA 0.643 5.303 4.660 -0.000 0.000 0.310 83 W C -1.537 174.934 176.519 -0.079 0.000 1.075 83 W CA -0.758 56.514 57.345 -0.121 0.000 1.253 83 W CB 1.195 30.687 29.460 0.053 0.000 1.238 83 W HN 0.407 nan 8.180 nan 0.000 0.440 84 I N 9.831 130.177 120.570 -0.373 0.000 2.697 84 I HA 0.183 4.353 4.170 -0.000 0.000 0.279 84 I C -1.440 174.209 176.117 -0.779 0.000 1.171 84 I CA -1.923 59.070 61.300 -0.513 0.000 1.135 84 I CB 1.116 38.961 38.000 -0.259 0.000 1.445 84 I HN 0.204 nan 8.210 nan 0.000 0.541 85 P HA -0.131 nan 4.420 nan 0.000 0.220 85 P C 1.174 178.201 177.300 -0.454 0.000 1.148 85 P CA 1.264 63.721 63.100 -1.072 0.000 0.803 85 P CB 0.230 31.361 31.700 -0.949 0.000 0.782 86 K N -0.257 119.927 120.400 -0.360 0.000 2.283 86 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 86 K C 1.899 178.412 176.600 -0.145 0.000 1.048 86 K CA 1.167 57.333 56.287 -0.202 0.000 0.948 86 K CB -0.196 32.198 32.500 -0.177 0.000 0.742 86 K HN 0.073 nan 8.250 nan 0.000 0.458 87 A N 0.340 123.055 122.820 -0.175 0.000 2.348 87 A HA 0.125 4.445 4.320 -0.000 0.000 0.224 87 A C 0.436 177.990 177.584 -0.050 0.000 1.227 87 A CA -0.155 51.820 52.037 -0.103 0.000 0.885 87 A CB 0.245 19.173 19.000 -0.120 0.000 0.933 87 A HN 0.084 nan 8.150 nan 0.000 0.506 88 S N -1.096 114.563 115.700 -0.068 0.000 3.614 88 S HA -0.144 4.325 4.470 -0.000 0.000 0.360 88 S C -0.259 174.423 174.600 0.136 0.000 1.023 88 S CA 0.987 59.221 58.200 0.056 0.000 1.114 88 S CB -1.869 61.408 63.200 0.128 0.000 0.907 88 S HN 0.537 nan 8.310 nan 0.000 0.470 89 L N 0.821 122.072 121.223 0.047 0.000 2.381 89 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 89 L C 0.071 177.060 176.870 0.199 0.000 0.988 89 L CA -0.371 54.514 54.840 0.075 0.000 0.824 89 L CB 1.824 43.839 42.059 -0.074 0.000 1.263 89 L HN 0.264 nan 8.230 nan 0.000 0.410 90 Q N 2.658 122.603 119.800 0.242 0.000 2.271 90 Q HA 0.592 4.932 4.340 -0.000 0.000 0.258 90 Q C -1.605 174.429 176.000 0.056 0.000 0.936 90 Q CA -0.621 55.303 55.803 0.202 0.000 0.909 90 Q CB 2.165 31.019 28.738 0.193 0.000 1.253 90 Q HN 0.476 nan 8.270 nan 0.000 0.440 91 V N 4.911 124.804 119.914 -0.036 0.000 2.448 91 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 91 V C -0.565 175.547 176.094 0.030 0.000 1.025 91 V CA -0.710 61.575 62.300 -0.025 0.000 0.859 91 V CB 1.591 33.356 31.823 -0.095 0.000 0.988 91 V HN 0.769 nan 8.190 nan 0.000 0.431 92 R N 3.153 123.720 120.500 0.112 0.000 2.393 92 R HA 0.837 5.177 4.340 -0.000 0.000 0.315 92 R C -0.565 175.829 176.300 0.156 0.000 0.952 92 R CA -0.328 55.873 56.100 0.167 0.000 0.842 92 R CB 2.163 32.570 30.300 0.178 0.000 1.163 92 R HN 0.820 nan 8.270 nan 0.000 0.450 93 A N 3.003 125.917 122.820 0.158 0.000 2.386 93 A HA 0.571 4.891 4.320 -0.000 0.000 0.311 93 A C -0.869 176.799 177.584 0.140 0.000 1.068 93 A CA -0.877 51.255 52.037 0.158 0.000 0.743 93 A CB 1.255 20.338 19.000 0.139 0.000 1.258 93 A HN 0.605 nan 8.150 nan 0.000 0.429 94 K N 0.461 120.949 120.400 0.148 0.000 2.164 94 K HA 0.772 5.092 4.320 -0.000 0.000 0.258 94 K C -0.456 176.232 176.600 0.146 0.000 0.951 94 K CA -0.324 56.037 56.287 0.123 0.000 0.844 94 K CB 2.228 34.785 32.500 0.095 0.000 1.099 94 K HN 0.935 nan 8.250 nan 0.000 0.435 95 A N 2.329 125.227 122.820 0.130 0.000 2.609 95 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 95 A C -1.517 176.148 177.584 0.135 0.000 1.096 95 A CA -0.784 51.345 52.037 0.154 0.000 0.684 95 A CB 1.039 20.133 19.000 0.156 0.000 1.282 95 A HN 0.507 nan 8.150 nan 0.000 0.412 96 I N 1.469 122.136 120.570 0.162 0.000 2.321 96 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 96 I C 0.676 176.904 176.117 0.185 0.000 0.998 96 I CA -0.174 61.214 61.300 0.146 0.000 1.227 96 I CB 0.796 38.868 38.000 0.119 0.000 1.368 96 I HN 0.767 nan 8.210 nan 0.000 0.466 97 A N 7.791 130.698 122.820 0.146 0.000 2.260 97 A HA 0.541 4.861 4.320 -0.000 0.000 0.308 97 A C 0.009 177.675 177.584 0.137 0.000 1.254 97 A CA -0.599 51.527 52.037 0.149 0.000 0.874 97 A CB 0.441 19.513 19.000 0.120 0.000 1.153 97 A HN 0.696 nan 8.150 nan 0.000 0.527 98 K N 2.173 122.670 120.400 0.162 0.000 2.182 98 K HA 0.590 4.910 4.320 -0.000 0.000 0.262 98 K C -1.161 175.494 176.600 0.092 0.000 0.957 98 K CA -0.282 56.081 56.287 0.127 0.000 0.842 98 K CB 2.076 34.679 32.500 0.171 0.000 1.099 98 K HN 0.658 nan 8.250 nan 0.000 0.438 99 I N 4.178 124.784 120.570 0.061 0.000 2.321 99 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 99 I C -0.844 175.283 176.117 0.017 0.000 0.998 99 I CA -0.765 60.557 61.300 0.037 0.000 1.227 99 I CB 0.689 38.706 38.000 0.028 0.000 1.368 99 I HN 0.236 nan 8.210 nan 0.000 0.466 100 L N 8.303 129.523 121.223 -0.005 0.000 2.333 100 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 100 L C -2.376 174.448 176.870 -0.076 0.000 1.014 100 L CA -1.718 53.105 54.840 -0.028 0.000 0.820 100 L CB 1.537 43.584 42.059 -0.020 0.000 1.352 100 L HN 0.328 nan 8.230 nan 0.000 0.421 101 P HA 0.162 nan 4.420 nan 0.000 0.271 101 P C -0.208 176.977 177.300 -0.191 0.000 1.216 101 P CA -0.264 62.767 63.100 -0.115 0.000 0.776 101 P CB 0.629 32.284 31.700 -0.075 0.000 0.881 102 G N 1.604 110.222 108.800 -0.304 0.000 2.569 102 G HA2 0.087 4.047 3.960 -0.000 0.000 0.249 102 G HA3 0.087 4.047 3.960 -0.000 0.000 0.249 102 G C -0.452 174.370 174.900 -0.130 0.000 1.216 102 G CA -0.211 44.596 45.100 -0.487 0.000 0.845 102 G HN 0.461 nan 8.290 nan 0.000 0.568 103 D N 1.152 121.524 120.400 -0.046 0.000 2.338 103 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 103 D C -0.868 175.558 176.300 0.210 0.000 1.237 103 D CA -2.138 51.911 54.000 0.082 0.000 0.883 103 D CB 1.669 42.514 40.800 0.076 0.000 1.087 103 D HN 0.053 nan 8.370 nan 0.000 0.485 104 P HA -0.097 nan 4.420 nan 0.000 0.226 104 P C 0.743 178.115 177.300 0.120 0.000 1.153 104 P CA 0.433 63.610 63.100 0.129 0.000 0.777 104 P CB 0.565 32.298 31.700 0.056 0.000 0.794 105 N N 0.171 118.925 118.700 0.090 0.000 2.188 105 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 105 N C 1.967 177.514 175.510 0.063 0.000 1.018 105 N CA 0.918 54.005 53.050 0.062 0.000 0.858 105 N CB -0.819 37.697 38.487 0.049 0.000 0.989 105 N HN 0.237 nan 8.380 nan 0.000 0.426 106 L N -0.620 120.670 121.223 0.111 0.000 2.027 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 106 L C 2.155 179.006 176.870 -0.030 0.000 1.074 106 L CA 0.823 55.728 54.840 0.108 0.000 0.745 106 L CB -0.501 41.709 42.059 0.251 0.000 0.898 106 L HN 0.025 nan 8.230 nan 0.000 0.433 107 F N 1.191 120.975 119.950 -0.277 0.000 2.120 107 F HA -0.290 4.238 4.527 0.000 0.000 0.300 107 F C 2.446 178.064 175.800 -0.302 0.000 1.095 107 F CA 1.420 59.052 58.000 -0.613 0.000 1.249 107 F CB -0.245 38.367 39.000 -0.648 0.000 0.995 107 F HN 0.013 nan 8.300 nan 0.000 0.480 108 A N -0.638 122.122 122.820 -0.101 0.000 2.015 108 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 108 A C 2.070 179.564 177.584 -0.150 0.000 1.163 108 A CA 1.527 53.495 52.037 -0.114 0.000 0.646 108 A CB -0.664 18.327 19.000 -0.015 0.000 0.806 108 A HN 0.598 nan 8.150 nan 0.000 0.448 109 Q N -0.599 119.125 119.800 -0.126 0.000 2.435 109 Q HA 0.174 4.514 4.340 -0.000 0.000 0.207 109 Q C -0.085 175.833 176.000 -0.136 0.000 0.956 109 Q CA -0.130 55.615 55.803 -0.098 0.000 0.917 109 Q CB -0.104 28.608 28.738 -0.042 0.000 0.997 109 Q HN 0.586 nan 8.270 nan 0.000 0.497 110 L N 2.174 123.249 121.223 -0.247 0.000 2.461 110 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 110 L C -1.993 174.760 176.870 -0.195 0.000 1.197 110 L CA -1.855 52.844 54.840 -0.234 0.000 0.836 110 L CB -0.099 41.726 42.059 -0.391 0.000 1.105 110 L HN -0.102 nan 8.230 nan 0.000 0.477 111 P HA -0.008 nan 4.420 nan 0.000 0.268 111 P C 0.259 177.493 177.300 -0.109 0.000 1.208 111 P CA -0.250 62.798 63.100 -0.087 0.000 0.777 111 P CB 0.462 32.136 31.700 -0.043 0.000 0.875 112 E N 1.614 121.762 120.200 -0.086 0.000 2.097 112 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 112 E C 1.909 178.477 176.600 -0.054 0.000 1.000 112 E CA 2.034 58.387 56.400 -0.078 0.000 0.804 112 E CB -1.178 28.493 29.700 -0.048 0.000 0.740 112 E HN 0.532 nan 8.360 nan 0.000 0.454 113 A N 1.555 124.354 122.820 -0.035 0.000 1.902 113 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 113 A C 2.457 180.036 177.584 -0.008 0.000 1.181 113 A CA 2.303 54.331 52.037 -0.016 0.000 0.623 113 A CB -0.646 18.348 19.000 -0.010 0.000 0.818 113 A HN 0.293 nan 8.150 nan 0.000 0.443 114 A N -0.319 122.493 122.820 -0.013 0.000 1.873 114 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 114 A C 1.707 179.340 177.584 0.083 0.000 1.186 114 A CA 0.820 52.875 52.037 0.031 0.000 0.616 114 A CB -0.348 18.677 19.000 0.042 0.000 0.823 114 A HN 0.548 nan 8.150 nan 0.000 0.442 118 Y N 2.104 122.487 120.300 0.139 0.000 2.651 118 Y HA 0.032 4.582 4.550 -0.000 0.000 0.296 118 Y C 1.396 177.371 175.900 0.125 0.000 1.150 118 Y CA 1.251 59.456 58.100 0.175 0.000 1.348 118 Y CB 0.109 38.762 38.460 0.323 0.000 0.983 118 Y HN 0.175 nan 8.280 nan 0.000 0.555 119 Q N -1.167 118.765 119.800 0.220 0.000 2.112 119 Q HA 0.237 4.577 4.340 -0.000 0.000 0.222 119 Q C 1.040 177.093 176.000 0.087 0.000 0.798 119 Q CA -0.103 55.790 55.803 0.149 0.000 1.060 119 Q CB 0.981 29.815 28.738 0.159 0.000 1.184 119 Q HN 0.365 nan 8.270 nan 0.000 0.475 120 G N 1.541 110.381 108.800 0.067 0.000 2.574 120 G HA2 0.400 4.360 3.960 -0.000 0.000 0.248 120 G HA3 0.400 4.360 3.960 -0.000 0.000 0.248 120 G C -2.603 172.315 174.900 0.030 0.000 1.422 120 G CA -1.100 44.023 45.100 0.038 0.000 1.051 120 G HN -0.096 nan 8.290 nan 0.000 0.560 121 P HA 0.178 nan 4.420 nan 0.000 0.271 121 P C -0.070 177.237 177.300 0.011 0.000 1.233 121 P CA -0.489 62.619 63.100 0.013 0.000 0.789 121 P CB 0.478 32.183 31.700 0.007 0.000 0.951 122 V N 3.530 123.450 119.914 0.010 0.000 2.540 122 V HA 0.036 4.156 4.120 -0.000 0.000 0.297 122 V C -1.869 174.223 176.094 -0.004 0.000 1.024 122 V CA -0.923 61.381 62.300 0.006 0.000 1.105 122 V CB -0.372 31.454 31.823 0.007 0.000 0.938 122 V HN 0.572 nan 8.190 nan 0.000 0.482 123 P HA 0.136 nan 4.420 nan 0.000 0.262 123 P C 0.981 178.271 177.300 -0.017 0.000 1.182 123 P CA 1.540 64.627 63.100 -0.021 0.000 0.761 123 P CB 0.439 32.119 31.700 -0.033 0.000 0.795 124 G N 1.689 110.481 108.800 -0.014 0.000 2.199 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 124 G C 0.283 175.182 174.900 -0.002 0.000 0.982 124 G CA 0.303 45.398 45.100 -0.008 0.000 0.632 124 G HN 0.791 nan 8.290 nan 0.000 0.529 125 T N 0.864 115.417 114.554 -0.002 0.000 2.870 125 T HA 0.517 4.867 4.350 -0.000 0.000 0.300 125 T C -1.809 172.891 174.700 0.001 0.000 0.989 125 T CA -0.873 61.228 62.100 0.001 0.000 1.139 125 T CB 1.399 70.269 68.868 0.003 0.000 0.920 125 T HN 0.168 nan 8.240 nan 0.000 0.537 126 P HA 0.203 nan 4.420 nan 0.000 0.265 126 P C -0.252 177.049 177.300 0.002 0.000 1.193 126 P CA -0.310 62.791 63.100 0.002 0.000 0.765 126 P CB 0.351 32.052 31.700 0.003 0.000 0.823 127 L N 4.896 126.120 121.223 0.001 0.000 2.418 127 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 127 L C -1.236 175.635 176.870 0.002 0.000 1.143 127 L CA -1.763 53.078 54.840 0.002 0.000 0.809 127 L CB -0.197 41.863 42.059 0.001 0.000 1.124 127 L HN 0.372 nan 8.230 nan 0.000 0.456 128 P HA 0.543 nan 4.420 nan 0.000 0.277 128 P C -1.313 175.989 177.300 0.004 0.000 1.240 128 P CA -0.417 62.685 63.100 0.003 0.000 0.798 128 P CB 1.680 33.383 31.700 0.004 0.000 0.979 129 A N 0.804 123.627 122.820 0.005 0.000 2.587 129 A HA 0.448 4.768 4.320 -0.000 0.000 0.293 129 A C -0.726 176.863 177.584 0.008 0.000 1.087 129 A CA -0.779 51.262 52.037 0.006 0.000 0.692 129 A CB 1.147 20.150 19.000 0.006 0.000 1.291 129 A HN 0.576 nan 8.150 nan 0.000 0.407 130 E N 1.427 121.633 120.200 0.009 0.000 2.366 130 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 130 E C -2.131 174.478 176.600 0.015 0.000 1.051 130 E CA -1.351 55.056 56.400 0.012 0.000 0.884 130 E CB 0.769 30.476 29.700 0.011 0.000 1.006 130 E HN 0.469 nan 8.360 nan 0.000 0.417 131 P HA 0.211 nan 4.420 nan 0.000 0.284 131 P C -1.072 176.243 177.300 0.026 0.000 1.292 131 P CA -0.385 62.729 63.100 0.024 0.000 0.800 131 P CB 0.633 32.349 31.700 0.027 0.000 1.188 132 D N -0.937 119.484 120.400 0.034 0.000 2.328 132 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 132 D C -0.901 175.426 176.300 0.045 0.000 1.324 132 D CA -0.580 53.440 54.000 0.034 0.000 0.966 132 D CB 0.053 40.871 40.800 0.031 0.000 1.324 132 D HN 0.314 nan 8.370 nan 0.000 0.549 133 A N 3.162 126.007 122.820 0.041 0.000 3.030 133 A HA 0.420 4.740 4.320 -0.000 0.000 0.273 133 A C 0.126 177.730 177.584 0.033 0.000 1.841 133 A CA -0.017 52.050 52.037 0.050 0.000 1.479 133 A CB -0.485 18.543 19.000 0.046 0.000 1.048 133 A HN 0.354 nan 8.150 nan 0.000 0.612 134 T N 3.555 118.126 114.554 0.028 0.000 3.060 134 T HA 0.341 4.691 4.350 -0.000 0.000 0.367 134 T C -2.066 172.596 174.700 -0.063 0.000 1.229 134 T CA -0.895 61.199 62.100 -0.010 0.000 1.104 134 T CB 1.376 70.242 68.868 -0.004 0.000 1.083 134 T HN 0.227 nan 8.240 nan 0.000 0.524 135 P HA -0.103 nan 4.420 nan 0.000 0.218 135 P C 1.292 178.295 177.300 -0.496 0.000 1.146 135 P CA 0.839 63.667 63.100 -0.454 0.000 0.813 135 P CB 0.144 31.618 31.700 -0.377 0.000 0.778 136 N N -0.757 117.801 118.700 -0.238 0.000 2.585 136 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 136 N C 1.440 176.885 175.510 -0.110 0.000 1.102 136 N CA 0.601 53.553 53.050 -0.163 0.000 0.920 136 N CB -0.543 37.888 38.487 -0.093 0.000 0.963 136 N HN 0.229 nan 8.380 nan 0.000 0.447 137 R N -0.480 119.974 120.500 -0.076 0.000 2.241 137 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 137 R C 0.162 176.513 176.300 0.084 0.000 1.101 137 R CA 0.130 56.256 56.100 0.042 0.000 0.995 137 R CB -0.219 30.166 30.300 0.141 0.000 0.870 137 R HN 0.097 nan 8.270 nan 0.000 0.463 138 F N 1.655 121.401 119.950 -0.340 0.000 2.533 138 F HA 0.039 4.566 4.527 0.000 0.000 0.378 138 F C -0.335 175.323 175.800 -0.236 0.000 1.070 138 F CA 0.481 58.195 58.000 -0.478 0.000 1.172 138 F CB 0.494 39.025 39.000 -0.782 0.000 1.085 138 F HN -0.234 nan 8.300 nan 0.000 0.552 139 T N 6.787 121.104 114.554 -0.395 0.000 2.912 139 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 139 T C -0.576 173.940 174.700 -0.307 0.000 1.052 139 T CA -0.880 61.051 62.100 -0.281 0.000 0.996 139 T CB 1.503 70.338 68.868 -0.056 0.000 1.070 139 T HN 0.446 nan 8.240 nan 0.000 0.465 140 R N 1.597 121.965 120.500 -0.220 0.000 2.368 140 R HA 0.611 4.951 4.340 -0.000 0.000 0.302 140 R C -0.717 175.609 176.300 0.044 0.000 1.002 140 R CA -0.697 55.374 56.100 -0.048 0.000 0.929 140 R CB 1.020 31.278 30.300 -0.070 0.000 1.073 140 R HN 0.433 nan 8.270 nan 0.000 0.464 141 L N 4.806 126.106 121.223 0.130 0.000 2.294 141 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 141 L C -0.574 176.368 176.870 0.120 0.000 1.015 141 L CA -0.799 54.130 54.840 0.148 0.000 0.831 141 L CB 1.202 43.395 42.059 0.224 0.000 1.217 141 L HN 0.418 nan 8.230 nan 0.000 0.420 142 I N 2.537 123.148 120.570 0.067 0.000 2.297 142 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 142 I C -0.029 176.085 176.117 -0.004 0.000 1.033 142 I CA -0.372 60.913 61.300 -0.026 0.000 1.253 142 I CB 1.060 39.030 38.000 -0.050 0.000 1.396 142 I HN 0.554 nan 8.210 nan 0.000 0.476 143 C N 6.185 125.457 119.300 -0.046 0.000 2.239 143 C HA 0.289 4.749 4.460 -0.000 0.000 0.325 143 C C 0.669 175.628 174.990 -0.052 0.000 1.231 143 C CA -0.640 58.403 59.018 0.040 0.000 1.652 143 C CB -0.715 27.103 27.740 0.131 0.000 2.284 143 C HN 0.548 nan 8.230 nan 0.000 0.499 144 H N 3.978 123.110 119.070 0.104 0.000 2.846 144 H HA 0.216 4.772 4.556 -0.000 0.000 0.278 144 H C -0.009 175.429 175.328 0.184 0.000 1.117 144 H CA 0.060 56.188 56.048 0.132 0.000 1.406 144 H CB 0.637 30.466 29.762 0.112 0.000 1.445 144 H HN 0.581 nan 8.280 nan 0.000 0.469 145 L N 2.538 123.947 121.223 0.310 0.000 2.410 145 L HA -0.015 4.325 4.340 -0.000 0.000 0.273 145 L C 1.479 178.663 176.870 0.522 0.000 1.152 145 L CA -0.030 55.038 54.840 0.381 0.000 0.855 145 L CB 0.882 43.186 42.059 0.408 0.000 1.129 145 L HN 0.594 nan 8.230 nan 0.000 0.463 146 S N 0.545 116.454 115.700 0.348 0.000 2.505 146 S HA 0.161 4.631 4.470 -0.000 0.000 0.216 146 S C 0.254 174.823 174.600 -0.050 0.000 1.018 146 S CA -0.363 57.924 58.200 0.145 0.000 0.911 146 S CB 0.473 63.711 63.200 0.063 0.000 0.818 146 S HN 0.731 nan 8.310 nan 0.000 0.497 147 E N -0.137 120.170 120.200 0.177 0.000 2.352 147 E HA 0.587 4.937 4.350 -0.000 0.000 0.280 147 E C -2.028 174.776 176.600 0.339 0.000 0.930 147 E CA -0.731 55.758 56.400 0.147 0.000 0.765 147 E CB 1.840 31.583 29.700 0.072 0.000 1.219 147 E HN 0.337 nan 8.360 nan 0.000 0.434 148 I N 2.955 123.776 120.570 0.418 0.000 2.447 148 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 148 I C -1.085 175.219 176.117 0.313 0.000 1.023 148 I CA -0.744 60.755 61.300 0.332 0.000 1.083 148 I CB 1.777 39.935 38.000 0.263 0.000 1.245 148 I HN 0.382 nan 8.210 nan 0.000 0.434 149 D N 6.977 127.502 120.400 0.209 0.000 2.381 149 D HA 0.396 5.036 4.640 -0.000 0.000 0.235 149 D C -1.137 175.257 176.300 0.156 0.000 1.068 149 D CA -0.251 53.854 54.000 0.174 0.000 0.832 149 D CB 1.894 42.772 40.800 0.129 0.000 1.101 149 D HN 0.109 nan 8.370 nan 0.000 0.515 150 V N 4.821 124.840 119.914 0.176 0.000 2.409 150 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 150 V C -0.053 176.138 176.094 0.160 0.000 1.020 150 V CA -0.959 61.424 62.300 0.139 0.000 0.848 150 V CB 1.355 33.265 31.823 0.146 0.000 0.990 150 V HN 0.463 nan 8.190 nan 0.000 0.430 151 L N 4.625 125.933 121.223 0.141 0.000 2.295 151 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 151 L C -0.327 176.651 176.870 0.180 0.000 1.035 151 L CA 0.088 55.020 54.840 0.154 0.000 0.806 151 L CB 0.990 43.119 42.059 0.116 0.000 1.214 151 L HN 0.775 nan 8.230 nan 0.000 0.426 152 H N 5.574 124.671 119.070 0.044 0.000 2.685 152 H HA 0.374 4.930 4.556 -0.000 0.000 0.307 152 H C -0.953 174.302 175.328 -0.122 0.000 1.017 152 H CA -0.934 55.121 56.048 0.012 0.000 1.237 152 H CB 1.092 30.905 29.762 0.085 0.000 1.409 152 H HN 0.624 nan 8.280 nan 0.000 0.488 153 L N 5.545 126.716 121.223 -0.088 0.000 2.648 153 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 153 L C 0.984 177.710 176.870 -0.241 0.000 1.316 153 L CA 0.201 54.721 54.840 -0.535 0.000 1.241 153 L CB 0.200 42.072 42.059 -0.311 0.000 1.499 153 L HN 0.536 nan 8.230 nan 0.000 0.411 154 T N -0.900 113.480 114.554 -0.290 0.000 2.902 154 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 154 T C 0.161 174.856 174.700 -0.008 0.000 1.048 154 T CA -0.340 61.640 62.100 -0.200 0.000 0.941 154 T CB 0.925 69.507 68.868 -0.476 0.000 1.432 154 T HN 0.267 nan 8.240 nan 0.000 0.586 155 T N 3.529 118.069 114.554 -0.024 0.000 2.842 155 T HA 0.558 4.908 4.350 -0.000 0.000 0.308 155 T C -2.150 172.534 174.700 -0.026 0.000 1.041 155 T CA -0.878 61.231 62.100 0.014 0.000 0.964 155 T CB 1.120 69.994 68.868 0.010 0.000 0.972 155 T HN 0.527 nan 8.240 nan 0.000 0.460 156 P HA 0.399 nan 4.420 nan 0.000 0.279 156 P C -0.557 176.801 177.300 0.096 0.000 1.276 156 P CA -0.746 62.366 63.100 0.019 0.000 0.801 156 P CB 0.561 32.247 31.700 -0.024 0.000 1.127 157 H N -0.180 118.859 119.070 -0.051 0.000 3.001 157 H HA 0.157 4.713 4.556 -0.000 0.000 0.334 157 H C 0.396 175.712 175.328 -0.020 0.000 1.034 157 H CA 0.685 56.717 56.048 -0.028 0.000 1.420 157 H CB 0.061 29.831 29.762 0.013 0.000 1.405 157 H HN 0.264 nan 8.280 nan 0.000 0.593 158 Q N 2.165 122.029 119.800 0.107 0.000 2.377 158 Q HA 0.536 4.876 4.340 -0.000 0.000 0.271 158 Q C -0.344 175.819 176.000 0.273 0.000 1.077 158 Q CA -0.889 55.001 55.803 0.144 0.000 0.820 158 Q CB 3.103 31.902 28.738 0.102 0.000 1.347 158 Q HN 0.514 nan 8.270 nan 0.000 0.444 159 R N 0.675 121.378 120.500 0.339 0.000 2.564 159 R HA 0.754 5.094 4.340 -0.000 0.000 0.284 159 R C -1.923 174.568 176.300 0.318 0.000 1.031 159 R CA -0.215 56.061 56.100 0.292 0.000 0.904 159 R CB 1.761 32.179 30.300 0.197 0.000 1.199 159 R HN 0.709 nan 8.270 nan 0.000 0.443 160 A N 3.150 126.071 122.820 0.168 0.000 2.401 160 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 160 A C -1.357 176.145 177.584 -0.137 0.000 1.075 160 A CA -0.612 51.343 52.037 -0.138 0.000 0.746 160 A CB 2.088 20.817 19.000 -0.453 0.000 1.277 160 A HN 0.386 nan 8.150 nan 0.000 0.425 161 V N 1.759 121.485 119.914 -0.312 0.000 2.588 161 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 161 V C -1.557 174.350 176.094 -0.311 0.000 1.042 161 V CA -0.385 61.830 62.300 -0.141 0.000 0.877 161 V CB 1.283 33.082 31.823 -0.041 0.000 0.996 161 V HN 0.766 nan 8.190 nan 0.000 0.425 162 Y N 1.611 121.957 120.300 0.076 0.000 2.376 162 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 162 Y C 0.417 176.319 175.900 0.004 0.000 0.965 162 Y CA -0.718 57.475 58.100 0.155 0.000 1.078 162 Y CB 2.400 41.100 38.460 0.400 0.000 1.193 162 Y HN 0.551 nan 8.280 nan 0.000 0.452 163 T N 2.097 116.567 114.554 -0.140 0.000 2.881 163 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 163 T C -0.177 173.924 174.700 -1.000 0.000 1.000 163 T CA -0.863 60.923 62.100 -0.523 0.000 0.978 163 T CB 1.450 70.164 68.868 -0.256 0.000 0.997 163 T HN 0.798 nan 8.240 nan 0.000 0.443 164 A N 3.906 125.860 122.820 -1.442 0.000 2.483 164 A HA 0.471 4.791 4.320 -0.000 0.000 0.238 164 A C -0.904 176.413 177.584 -0.444 0.000 1.070 164 A CA -0.863 50.528 52.037 -1.076 0.000 0.770 164 A CB -0.108 18.562 19.000 -0.550 0.000 1.008 164 A HN 0.660 nan 8.150 nan 0.000 0.497 165 P HA -0.010 nan 4.420 nan 0.000 0.245 165 P C 0.458 177.708 177.300 -0.085 0.000 1.203 165 P CA 0.833 63.841 63.100 -0.153 0.000 0.792 165 P CB 0.167 31.848 31.700 -0.031 0.000 0.997 166 D N -0.927 119.401 120.400 -0.120 0.000 2.137 166 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 166 D C 0.505 176.919 176.300 0.189 0.000 0.970 166 D CA 0.384 54.400 54.000 0.028 0.000 0.837 166 D CB -0.996 39.805 40.800 0.002 0.000 0.981 166 D HN 0.146 nan 8.370 nan 0.000 0.475 167 W N 1.866 123.232 121.300 0.111 0.000 4.233 167 W HA -0.283 4.377 4.660 0.000 0.000 0.328 167 W C 1.906 178.552 176.519 0.211 0.000 1.212 167 W CA 0.556 58.009 57.345 0.181 0.000 0.752 167 W CB -1.703 27.857 29.460 0.165 0.000 2.277 167 W HN 0.249 nan 8.180 nan 0.000 1.465 168 R N 1.358 122.026 120.500 0.281 0.000 2.090 168 R HA 0.303 4.643 4.340 -0.000 0.000 0.228 168 R C 1.214 177.582 176.300 0.112 0.000 1.110 168 R CA 1.430 57.640 56.100 0.183 0.000 0.973 168 R CB -0.427 29.918 30.300 0.074 0.000 0.869 168 R HN 0.473 nan 8.270 nan 0.000 0.440 169 G N 1.753 110.517 108.800 -0.060 0.000 2.907 169 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 169 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 169 G C -0.593 174.010 174.900 -0.496 0.000 1.115 169 G CA -0.278 44.454 45.100 -0.614 0.000 0.760 169 G HN 0.560 nan 8.290 nan 0.000 0.620 170 I N -2.038 118.195 120.570 -0.562 0.000 2.619 170 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 170 I C -0.312 175.578 176.117 -0.377 0.000 1.100 170 I CA -1.889 59.190 61.300 -0.367 0.000 1.043 170 I CB 1.611 39.515 38.000 -0.161 0.000 1.239 170 I HN 0.531 nan 8.210 nan 0.000 0.420 171 W N 5.579 126.829 121.300 -0.084 0.000 2.253 171 W HA 0.520 5.180 4.660 -0.000 0.000 0.322 171 W C 0.247 176.749 176.519 -0.029 0.000 1.342 171 W CA -0.413 56.905 57.345 -0.044 0.000 1.218 171 W CB 1.173 30.626 29.460 -0.013 0.000 1.205 171 W HN 0.493 nan 8.180 nan 0.000 0.551 172 V N 0.358 120.412 119.914 0.234 0.000 3.126 172 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 172 V C -0.102 176.074 176.094 0.136 0.000 1.138 172 V CA -1.325 61.058 62.300 0.139 0.000 1.034 172 V CB 1.455 33.325 31.823 0.078 0.000 1.075 172 V HN 0.395 nan 8.190 nan 0.000 0.442 173 S N 2.576 118.330 115.700 0.090 0.000 2.510 173 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 173 S C -1.710 172.939 174.600 0.082 0.000 1.284 173 S CA -0.563 57.681 58.200 0.074 0.000 1.059 173 S CB 0.042 63.270 63.200 0.047 0.000 0.901 173 S HN 0.834 nan 8.310 nan 0.000 0.491 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.165 63.100 0.108 0.000 0.800 174 P CB 0.000 31.788 31.700 0.147 0.000 0.726