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 1v7o_1_B DATA FIRST_RESID 2 DATA SEQUENCE YSIEVRTHSA LHVVKGAVVK VLGSEAKWTY STYVKGNKGV LIVKFDRKPS DATA SEQUENCE DEEIREIERL ANEKVKENAP IKIYELPREE AEKXFGEDXY DLFPVPEDVR DATA SEQUENCE ILKVVVIEDW NVNACNKEHT KTTGEIGPIK IRKVRFRKSK GLLEIHFELL DATA SEQUENCE EL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.888 175.900 -0.019 0.000 1.272 2 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 2 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 3 S N 0.090 115.877 115.700 0.144 0.000 2.641 3 S HA 0.127 4.597 4.470 0.000 0.000 0.251 3 S C 0.924 175.542 174.600 0.030 0.000 1.332 3 S CA 0.402 58.633 58.200 0.051 0.000 0.968 3 S CB 0.307 63.516 63.200 0.014 0.000 0.987 3 S HN 0.645 nan 8.310 nan 0.000 0.587 4 I N 0.897 121.460 120.570 -0.013 0.000 2.585 4 I HA 0.148 4.318 4.170 0.000 0.000 0.254 4 I C 2.204 178.267 176.117 -0.090 0.000 1.129 4 I CA 1.500 62.784 61.300 -0.026 0.000 1.455 4 I CB -0.664 37.324 38.000 -0.021 0.000 1.111 4 I HN 0.909 nan 8.210 nan 0.000 0.433 5 E N -0.106 120.000 120.200 -0.158 0.000 2.077 5 E HA -0.170 4.180 4.350 0.000 0.000 0.193 5 E C 2.132 178.370 176.600 -0.603 0.000 0.989 5 E CA 1.649 57.835 56.400 -0.358 0.000 0.800 5 E CB 0.023 29.529 29.700 -0.322 0.000 0.746 5 E HN 0.375 nan 8.360 nan 0.000 0.452 6 V N 0.750 120.471 119.914 -0.321 0.000 2.427 6 V HA -0.213 3.907 4.120 0.000 0.000 0.248 6 V C 2.376 178.420 176.094 -0.084 0.000 1.051 6 V CA 1.873 64.069 62.300 -0.174 0.000 1.048 6 V CB -0.472 31.363 31.823 0.019 0.000 0.666 6 V HN 0.219 nan 8.190 nan 0.000 0.456 7 R N -0.180 120.279 120.500 -0.067 0.000 2.070 7 R HA -0.144 4.196 4.340 0.000 0.000 0.232 7 R C 2.507 178.828 176.300 0.035 0.000 1.138 7 R CA 2.114 58.200 56.100 -0.024 0.000 0.936 7 R CB -0.859 29.439 30.300 -0.002 0.000 0.839 7 R HN 0.450 nan 8.270 nan 0.000 0.429 8 T N -0.192 114.371 114.554 0.015 0.000 2.699 8 T HA -0.206 4.144 4.350 0.000 0.000 0.268 8 T C 1.467 176.305 174.700 0.229 0.000 1.036 8 T CA 1.709 63.880 62.100 0.118 0.000 1.147 8 T CB -0.414 68.462 68.868 0.014 0.000 0.862 8 T HN 0.473 nan 8.240 nan 0.000 0.446 9 H N 0.389 119.528 119.070 0.115 0.000 2.319 9 H HA -0.075 4.481 4.556 0.000 0.000 0.297 9 H C 2.760 178.293 175.328 0.341 0.000 1.097 9 H CA 1.250 57.392 56.048 0.157 0.000 1.285 9 H CB -0.049 29.700 29.762 -0.021 0.000 1.368 9 H HN 0.251 nan 8.280 nan 0.000 0.495 10 S N 0.229 116.183 115.700 0.424 0.000 2.368 10 S HA -0.178 4.292 4.470 0.000 0.000 0.225 10 S C 2.438 177.146 174.600 0.180 0.000 1.030 10 S CA 0.734 59.088 58.200 0.256 0.000 0.999 10 S CB -0.284 62.971 63.200 0.091 0.000 0.844 10 S HN 0.535 nan 8.310 nan 0.000 0.459 11 A N 1.494 124.421 122.820 0.178 0.000 1.978 11 A HA -0.081 4.239 4.320 0.000 0.000 0.220 11 A C 2.073 179.716 177.584 0.098 0.000 1.170 11 A CA 1.202 53.288 52.037 0.082 0.000 0.636 11 A CB -0.786 18.269 19.000 0.091 0.000 0.810 11 A HN 0.462 nan 8.150 nan 0.000 0.448 12 L N -1.559 119.869 121.223 0.341 0.000 2.013 12 L HA -0.282 4.058 4.340 0.000 0.000 0.212 12 L C 2.606 179.595 176.870 0.197 0.000 1.073 12 L CA 1.950 57.002 54.840 0.353 0.000 0.753 12 L CB -0.748 41.549 42.059 0.395 0.000 0.890 12 L HN 0.468 nan 8.230 nan 0.000 0.432 13 H N -1.441 117.689 119.070 0.101 0.000 2.387 13 H HA -0.125 4.431 4.556 0.000 0.000 0.299 13 H C 2.176 177.581 175.328 0.129 0.000 1.090 13 H CA 1.388 57.472 56.048 0.060 0.000 1.332 13 H CB -0.336 29.405 29.762 -0.034 0.000 1.386 13 H HN 0.044 nan 8.280 nan 0.000 0.516 14 V N -0.304 119.754 119.914 0.240 0.000 2.244 14 V HA -0.225 3.895 4.120 0.000 0.000 0.244 14 V C 2.422 178.709 176.094 0.322 0.000 1.042 14 V CA 1.575 64.064 62.300 0.314 0.000 1.006 14 V CB -0.656 31.203 31.823 0.060 0.000 0.641 14 V HN 0.253 nan 8.190 nan 0.000 0.446 15 V N 0.202 120.128 119.914 0.020 0.000 2.332 15 V HA -0.305 3.815 4.120 0.000 0.000 0.248 15 V C 2.531 178.591 176.094 -0.057 0.000 1.055 15 V CA 2.370 64.617 62.300 -0.089 0.000 1.038 15 V CB -0.753 30.871 31.823 -0.331 0.000 0.651 15 V HN 0.536 nan 8.190 nan 0.000 0.450 16 K N 1.238 121.611 120.400 -0.044 0.000 2.032 16 K HA -0.127 4.193 4.320 0.000 0.000 0.209 16 K C 2.062 178.502 176.600 -0.267 0.000 1.048 16 K CA 1.994 58.207 56.287 -0.123 0.000 0.927 16 K CB -1.266 31.160 32.500 -0.124 0.000 0.712 16 K HN 0.397 nan 8.250 nan 0.000 0.441 17 G N -0.154 108.442 108.800 -0.340 0.000 2.440 17 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 17 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 17 G C 1.650 175.862 174.900 -1.147 0.000 1.154 17 G CA 1.174 45.655 45.100 -1.032 0.000 0.767 17 G HN 0.472 nan 8.290 nan 0.000 0.552 18 A N 0.096 122.580 122.820 -0.561 0.000 1.902 18 A HA 0.095 4.415 4.320 0.000 0.000 0.217 18 A C 2.597 180.003 177.584 -0.296 0.000 1.181 18 A CA 1.746 53.599 52.037 -0.307 0.000 0.623 18 A CB -0.611 18.430 19.000 0.069 0.000 0.818 18 A HN 0.257 nan 8.150 nan 0.000 0.443 19 V N -0.394 119.363 119.914 -0.260 0.000 2.332 19 V HA -0.230 3.890 4.120 0.000 0.000 0.248 19 V C 2.529 178.431 176.094 -0.321 0.000 1.055 19 V CA 2.049 64.197 62.300 -0.253 0.000 1.038 19 V CB -0.646 31.048 31.823 -0.215 0.000 0.651 19 V HN 0.379 nan 8.190 nan 0.000 0.450 20 V N -0.788 118.904 119.914 -0.370 0.000 2.453 20 V HA -0.131 3.989 4.120 0.000 0.000 0.247 20 V C 2.556 178.452 176.094 -0.330 0.000 1.048 20 V CA 1.360 63.446 62.300 -0.358 0.000 1.049 20 V CB -0.576 31.021 31.823 -0.376 0.000 0.672 20 V HN 0.423 nan 8.190 nan 0.000 0.457 21 K N 0.049 120.211 120.400 -0.396 0.000 2.097 21 K HA -0.075 4.245 4.320 0.000 0.000 0.206 21 K C 2.028 178.512 176.600 -0.193 0.000 1.049 21 K CA 1.112 57.215 56.287 -0.306 0.000 0.933 21 K CB -0.556 31.721 32.500 -0.371 0.000 0.717 21 K HN 0.402 nan 8.250 nan 0.000 0.442 22 V N 1.127 120.927 119.914 -0.190 0.000 2.331 22 V HA -0.104 4.016 4.120 0.000 0.000 0.242 22 V C 2.235 178.251 176.094 -0.131 0.000 1.034 22 V CA 1.192 63.414 62.300 -0.130 0.000 1.027 22 V CB -0.258 31.497 31.823 -0.113 0.000 0.667 22 V HN 0.143 nan 8.190 nan 0.000 0.457 23 L N -0.282 120.819 121.223 -0.203 0.000 2.446 23 L HA 0.429 4.769 4.340 0.000 0.000 0.219 23 L C 1.209 177.994 176.870 -0.142 0.000 1.116 23 L CA 0.734 55.447 54.840 -0.213 0.000 0.844 23 L CB -0.743 40.987 42.059 -0.547 0.000 0.970 23 L HN 0.553 nan 8.230 nan 0.000 0.457 24 G N 0.423 109.122 108.800 -0.168 0.000 2.728 24 G HA2 -0.306 3.654 3.960 0.000 0.000 0.294 24 G HA3 -0.306 3.654 3.960 0.000 0.000 0.294 24 G C 0.736 175.553 174.900 -0.139 0.000 1.342 24 G CA -0.005 45.020 45.100 -0.125 0.000 0.866 24 G HN 0.242 nan 8.290 nan 0.000 0.534 25 S N -0.738 114.894 115.700 -0.113 0.000 2.400 25 S HA -0.233 4.237 4.470 0.000 0.000 0.234 25 S C 1.752 176.296 174.600 -0.093 0.000 1.049 25 S CA 2.433 60.554 58.200 -0.132 0.000 1.039 25 S CB -0.505 62.643 63.200 -0.086 0.000 0.856 25 S HN 0.842 nan 8.310 nan 0.000 0.465 26 E N 1.421 121.637 120.200 0.027 0.000 2.273 26 E HA -0.094 4.256 4.350 0.000 0.000 0.198 26 E C 1.676 178.393 176.600 0.195 0.000 1.002 26 E CA 1.081 57.582 56.400 0.168 0.000 0.828 26 E CB -0.301 29.599 29.700 0.333 0.000 0.747 26 E HN 0.809 nan 8.360 nan 0.000 0.491 27 A N 0.999 123.793 122.820 -0.043 0.000 2.535 27 A HA 0.042 4.362 4.320 0.000 0.000 0.273 27 A C 1.499 178.959 177.584 -0.206 0.000 1.267 27 A CA -0.367 51.567 52.037 -0.172 0.000 0.940 27 A CB -0.063 18.578 19.000 -0.598 0.000 1.101 27 A HN 0.140 nan 8.150 nan 0.000 0.521 28 K N -1.095 119.119 120.400 -0.310 0.000 2.439 28 K HA -0.081 4.239 4.320 0.000 0.000 0.197 28 K C -0.409 175.896 176.600 -0.492 0.000 1.041 28 K CA 0.152 56.144 56.287 -0.492 0.000 0.970 28 K CB -0.161 31.910 32.500 -0.716 0.000 0.773 28 K HN 0.558 nan 8.250 nan 0.000 0.479 29 W N 2.456 123.757 121.300 0.002 0.000 2.316 29 W HA 0.229 4.889 4.660 -0.000 0.000 0.308 29 W C -0.381 176.169 176.519 0.051 0.000 1.106 29 W CA -0.996 56.363 57.345 0.023 0.000 1.262 29 W CB 1.305 30.780 29.460 0.025 0.000 1.233 29 W HN -0.218 nan 8.180 nan 0.000 0.447 30 T N 3.336 118.073 114.554 0.304 0.000 2.869 30 T HA -0.038 4.312 4.350 0.000 0.000 0.295 30 T C 0.280 175.163 174.700 0.304 0.000 0.987 30 T CA -0.085 62.154 62.100 0.232 0.000 1.109 30 T CB 0.860 69.818 68.868 0.149 0.000 0.932 30 T HN 0.464 nan 8.240 nan 0.000 0.518 31 Y N 3.097 123.498 120.300 0.167 0.000 2.343 31 Y HA 0.256 4.806 4.550 0.000 0.000 0.294 31 Y C 0.943 176.957 175.900 0.189 0.000 1.122 31 Y CA 0.767 58.985 58.100 0.196 0.000 1.173 31 Y CB 0.485 39.051 38.460 0.177 0.000 1.077 31 Y HN 0.739 nan 8.280 nan 0.000 0.542 32 S N -1.631 114.261 115.700 0.320 0.000 2.636 32 S HA 0.635 5.105 4.470 0.000 0.000 0.266 32 S C -0.874 173.836 174.600 0.184 0.000 1.147 32 S CA -0.672 57.634 58.200 0.177 0.000 0.815 32 S CB 2.033 65.333 63.200 0.166 0.000 1.119 32 S HN 0.027 nan 8.310 nan 0.000 0.470 33 T N 0.881 115.525 114.554 0.151 0.000 2.868 33 T HA 0.716 5.066 4.350 0.000 0.000 0.306 33 T C -2.206 172.615 174.700 0.203 0.000 1.224 33 T CA -0.484 61.706 62.100 0.149 0.000 1.012 33 T CB 1.587 70.525 68.868 0.117 0.000 1.221 33 T HN 0.771 nan 8.240 nan 0.000 0.499 34 Y N 0.934 121.251 120.300 0.028 0.000 2.482 34 Y HA 0.609 5.159 4.550 -0.000 0.000 0.334 34 Y C -1.833 174.073 175.900 0.011 0.000 1.091 34 Y CA -0.681 57.432 58.100 0.022 0.000 1.027 34 Y CB 1.340 39.805 38.460 0.009 0.000 1.306 34 Y HN 0.467 nan 8.280 nan 0.000 0.446 35 V N 5.684 125.077 119.914 -0.869 0.000 2.531 35 V HA 0.532 4.652 4.120 0.000 0.000 0.301 35 V C -1.153 174.482 176.094 -0.765 0.000 1.034 35 V CA -0.796 61.177 62.300 -0.545 0.000 0.865 35 V CB 1.745 33.508 31.823 -0.099 0.000 0.995 35 V HN 0.562 nan 8.190 nan 0.000 0.424 36 K N 3.615 123.787 120.400 -0.381 0.000 2.668 36 K HA 0.690 5.010 4.320 0.000 0.000 0.246 36 K C 0.330 176.891 176.600 -0.066 0.000 0.976 36 K CA 0.616 56.814 56.287 -0.149 0.000 0.902 36 K CB 1.111 33.693 32.500 0.138 0.000 1.172 36 K HN 1.032 nan 8.250 nan 0.000 0.452 37 G N 3.978 112.736 108.800 -0.070 0.000 2.596 37 G HA2 -0.404 3.556 3.960 0.000 0.000 0.304 37 G HA3 -0.404 3.556 3.960 0.000 0.000 0.304 37 G C 0.306 175.174 174.900 -0.052 0.000 1.189 37 G CA 0.481 45.554 45.100 -0.045 0.000 0.986 37 G HN 0.831 nan 8.290 nan 0.000 0.548 38 N N 1.191 119.879 118.700 -0.020 0.000 2.230 38 N HA 0.110 4.851 4.740 0.000 0.000 0.202 38 N C 0.104 175.615 175.510 0.001 0.000 1.119 38 N CA 0.389 53.440 53.050 0.001 0.000 0.851 38 N CB 0.419 38.919 38.487 0.023 0.000 0.990 38 N HN 0.550 nan 8.380 nan 0.000 0.497 39 K N 0.631 121.007 120.400 -0.040 0.000 2.164 39 K HA 0.577 4.897 4.320 0.000 0.000 0.258 39 K C -0.108 176.360 176.600 -0.221 0.000 0.951 39 K CA -0.595 55.640 56.287 -0.088 0.000 0.844 39 K CB 2.268 34.760 32.500 -0.015 0.000 1.099 39 K HN 0.189 nan 8.250 nan 0.000 0.435 40 G N 0.091 108.571 108.800 -0.533 0.000 2.612 40 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 40 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 40 G C -1.429 173.019 174.900 -0.752 0.000 1.336 40 G CA -0.524 44.128 45.100 -0.748 0.000 0.953 40 G HN 0.237 nan 8.290 nan 0.000 0.482 41 V N 1.421 121.122 119.914 -0.356 0.000 2.524 41 V HA 0.461 4.581 4.120 0.000 0.000 0.297 41 V C -0.849 175.207 176.094 -0.064 0.000 1.035 41 V CA -0.698 61.446 62.300 -0.260 0.000 0.867 41 V CB 1.337 33.059 31.823 -0.169 0.000 1.004 41 V HN 0.735 nan 8.190 nan 0.000 0.426 42 L N 6.817 128.055 121.223 0.026 0.000 2.287 42 L HA 0.685 5.025 4.340 0.000 0.000 0.287 42 L C -0.632 176.287 176.870 0.081 0.000 1.022 42 L CA 0.155 55.070 54.840 0.125 0.000 0.814 42 L CB 1.003 43.196 42.059 0.222 0.000 1.217 42 L HN 0.571 nan 8.230 nan 0.000 0.420 43 I N 6.084 126.726 120.570 0.120 0.000 2.355 43 I HA 0.405 4.575 4.170 0.000 0.000 0.288 43 I C -0.614 175.614 176.117 0.186 0.000 0.999 43 I CA -0.692 60.689 61.300 0.135 0.000 1.163 43 I CB 1.744 39.841 38.000 0.163 0.000 1.316 43 I HN 0.316 nan 8.210 nan 0.000 0.454 44 V N 6.765 126.766 119.914 0.144 0.000 2.667 44 V HA 0.310 4.430 4.120 0.000 0.000 0.308 44 V C 0.108 176.321 176.094 0.198 0.000 1.048 44 V CA -0.810 61.583 62.300 0.155 0.000 0.928 44 V CB 2.411 34.266 31.823 0.053 0.000 1.004 44 V HN 0.634 nan 8.190 nan 0.000 0.444 45 K N 4.356 124.907 120.400 0.251 0.000 2.322 45 K HA 0.423 4.743 4.320 0.000 0.000 0.283 45 K C -1.344 175.484 176.600 0.380 0.000 1.042 45 K CA 0.112 56.562 56.287 0.272 0.000 0.958 45 K CB 0.466 33.132 32.500 0.276 0.000 0.984 45 K HN 0.600 nan 8.250 nan 0.000 0.473 46 F N 1.905 121.947 119.950 0.153 0.000 2.773 46 F HA 0.082 4.609 4.527 0.000 0.000 0.314 46 F C -0.441 175.479 175.800 0.200 0.000 1.160 46 F CA -0.790 57.282 58.000 0.119 0.000 0.920 46 F CB 1.602 40.635 39.000 0.054 0.000 1.323 46 F HN 0.671 nan 8.300 nan 0.000 0.457 47 D N 0.372 120.422 120.400 -0.585 0.000 2.398 47 D HA 0.162 4.802 4.640 0.000 0.000 0.210 47 D C -0.192 175.697 176.300 -0.684 0.000 1.094 47 D CA 0.018 53.819 54.000 -0.333 0.000 0.839 47 D CB 0.295 40.916 40.800 -0.299 0.000 0.963 47 D HN 0.565 nan 8.370 nan 0.000 0.506 48 R N -1.682 117.992 120.500 -1.377 0.000 2.781 48 R HA 0.551 4.891 4.340 0.000 0.000 0.269 48 R C -1.358 174.166 176.300 -1.293 0.000 1.025 48 R CA -1.186 54.081 56.100 -1.388 0.000 0.914 48 R CB 0.849 30.744 30.300 -0.675 0.000 1.236 48 R HN -0.189 nan 8.270 nan 0.000 0.465 49 K N 1.938 121.857 120.400 -0.801 0.000 2.284 49 K HA 0.330 4.650 4.320 0.000 0.000 0.287 49 K C -2.323 174.223 176.600 -0.091 0.000 1.081 49 K CA -1.795 54.335 56.287 -0.262 0.000 0.910 49 K CB 0.839 33.328 32.500 -0.019 0.000 1.088 49 K HN 0.359 nan 8.250 nan 0.000 0.478 50 P HA 0.005 nan 4.420 nan 0.000 0.269 50 P C -0.848 176.467 177.300 0.025 0.000 1.209 50 P CA -0.264 62.864 63.100 0.046 0.000 0.776 50 P CB 0.782 32.514 31.700 0.053 0.000 0.876 51 S N 0.837 116.548 115.700 0.019 0.000 2.593 51 S HA 0.074 4.544 4.470 0.000 0.000 0.269 51 S C 0.823 175.436 174.600 0.021 0.000 1.334 51 S CA -0.320 57.889 58.200 0.016 0.000 1.015 51 S CB 0.385 63.591 63.200 0.010 0.000 0.912 51 S HN 0.326 nan 8.310 nan 0.000 0.541 52 D N 0.936 121.350 120.400 0.023 0.000 2.172 52 D HA -0.119 4.521 4.640 0.000 0.000 0.196 52 D C 1.830 178.142 176.300 0.020 0.000 0.999 52 D CA 1.385 55.400 54.000 0.025 0.000 0.856 52 D CB -0.145 40.669 40.800 0.023 0.000 0.934 52 D HN 0.628 nan 8.370 nan 0.000 0.453 53 E N 0.744 120.954 120.200 0.015 0.000 2.047 53 E HA -0.136 4.214 4.350 0.000 0.000 0.191 53 E C 2.066 178.671 176.600 0.009 0.000 0.987 53 E CA 0.664 57.071 56.400 0.011 0.000 0.799 53 E CB -0.160 29.546 29.700 0.008 0.000 0.752 53 E HN 0.531 nan 8.360 nan 0.000 0.449 54 E N 0.585 120.789 120.200 0.006 0.000 2.085 54 E HA -0.173 4.177 4.350 0.000 0.000 0.194 54 E C 2.166 178.764 176.600 -0.004 0.000 0.994 54 E CA 0.753 57.151 56.400 -0.003 0.000 0.801 54 E CB -0.118 29.580 29.700 -0.003 0.000 0.743 54 E HN 0.197 nan 8.360 nan 0.000 0.453 55 I N 1.274 121.850 120.570 0.010 0.000 2.163 55 I HA -0.260 3.910 4.170 0.000 0.000 0.243 55 I C 2.397 178.526 176.117 0.019 0.000 1.085 55 I CA 1.401 62.713 61.300 0.019 0.000 1.347 55 I CB -1.124 36.898 38.000 0.038 0.000 1.044 55 I HN 0.115 nan 8.210 nan 0.000 0.408 56 R N 0.530 121.041 120.500 0.019 0.000 2.091 56 R HA -0.213 4.127 4.340 0.000 0.000 0.238 56 R C 2.169 178.478 176.300 0.015 0.000 1.136 56 R CA 1.436 57.547 56.100 0.019 0.000 0.959 56 R CB -0.485 29.825 30.300 0.018 0.000 0.856 56 R HN 0.359 nan 8.270 nan 0.000 0.437 57 E N 1.058 121.263 120.200 0.009 0.000 2.110 57 E HA -0.125 4.225 4.350 0.000 0.000 0.193 57 E C 1.902 178.507 176.600 0.009 0.000 0.988 57 E CA 1.115 57.520 56.400 0.008 0.000 0.804 57 E CB -0.254 29.446 29.700 -0.001 0.000 0.745 57 E HN 0.297 nan 8.360 nan 0.000 0.458 58 I N 0.537 121.105 120.570 -0.003 0.000 2.113 58 I HA -0.273 3.897 4.170 0.000 0.000 0.238 58 I C 2.625 178.750 176.117 0.013 0.000 1.070 58 I CA 1.823 63.117 61.300 -0.011 0.000 1.332 58 I CB -0.433 37.550 38.000 -0.029 0.000 1.044 58 I HN 0.279 nan 8.210 nan 0.000 0.402 59 E N 1.374 121.580 120.200 0.011 0.000 2.049 59 E HA -0.322 4.028 4.350 0.000 0.000 0.198 59 E C 2.438 179.046 176.600 0.014 0.000 1.007 59 E CA 1.613 58.019 56.400 0.009 0.000 0.809 59 E CB -0.178 29.535 29.700 0.021 0.000 0.749 59 E HN 0.271 nan 8.360 nan 0.000 0.450 60 R N 0.039 120.551 120.500 0.020 0.000 2.091 60 R HA -0.173 4.167 4.340 0.000 0.000 0.238 60 R C 2.336 178.656 176.300 0.033 0.000 1.136 60 R CA 1.322 57.433 56.100 0.019 0.000 0.959 60 R CB -0.275 30.037 30.300 0.019 0.000 0.856 60 R HN 0.262 nan 8.270 nan 0.000 0.437 61 L N 0.979 122.245 121.223 0.071 0.000 2.017 61 L HA -0.088 4.252 4.340 0.000 0.000 0.208 61 L C 2.579 179.550 176.870 0.168 0.000 1.073 61 L CA 2.049 56.984 54.840 0.158 0.000 0.745 61 L CB -1.407 40.788 42.059 0.226 0.000 0.894 61 L HN 0.322 nan 8.230 nan 0.000 0.432 62 A N -0.365 122.541 122.820 0.142 0.000 1.865 62 A HA -0.250 4.070 4.320 0.000 0.000 0.217 62 A C 2.126 179.688 177.584 -0.037 0.000 1.191 62 A CA 2.004 54.094 52.037 0.089 0.000 0.623 62 A CB -0.704 18.295 19.000 -0.001 0.000 0.826 62 A HN 0.531 nan 8.150 nan 0.000 0.444 63 N N -0.543 118.136 118.700 -0.035 0.000 2.223 63 N HA -0.169 4.572 4.740 0.000 0.000 0.185 63 N C 1.784 177.247 175.510 -0.079 0.000 1.016 63 N CA 1.431 54.448 53.050 -0.055 0.000 0.863 63 N CB -0.312 38.157 38.487 -0.030 0.000 0.983 63 N HN 0.779 nan 8.380 nan 0.000 0.429 64 E N 1.058 121.215 120.200 -0.072 0.000 2.077 64 E HA -0.204 4.146 4.350 0.000 0.000 0.193 64 E C 1.669 178.157 176.600 -0.188 0.000 0.989 64 E CA 1.144 57.487 56.400 -0.096 0.000 0.800 64 E CB 0.097 29.764 29.700 -0.056 0.000 0.746 64 E HN -0.010 nan 8.360 nan 0.000 0.452 65 K N 0.126 120.340 120.400 -0.310 0.000 2.211 65 K HA -0.074 4.246 4.320 0.000 0.000 0.203 65 K C 1.815 178.211 176.600 -0.340 0.000 1.050 65 K CA 0.872 56.849 56.287 -0.516 0.000 0.945 65 K CB -0.145 31.764 32.500 -0.986 0.000 0.732 65 K HN 0.042 nan 8.250 nan 0.000 0.451 66 V N 0.658 120.436 119.914 -0.228 0.000 2.307 66 V HA -0.179 3.941 4.120 0.000 0.000 0.245 66 V C 2.198 178.215 176.094 -0.128 0.000 1.045 66 V CA 1.860 64.065 62.300 -0.159 0.000 1.024 66 V CB -0.464 31.294 31.823 -0.109 0.000 0.651 66 V HN 0.298 nan 8.190 nan 0.000 0.449 67 K N 1.022 121.355 120.400 -0.113 0.000 2.147 67 K HA -0.199 4.121 4.320 0.000 0.000 0.205 67 K C 1.999 178.542 176.600 -0.094 0.000 1.049 67 K CA 1.644 57.879 56.287 -0.086 0.000 0.936 67 K CB -0.418 32.040 32.500 -0.069 0.000 0.722 67 K HN 0.534 nan 8.250 nan 0.000 0.446 68 E N 0.575 120.697 120.200 -0.129 0.000 2.409 68 E HA -0.170 4.180 4.350 0.000 0.000 0.198 68 E C -0.300 176.233 176.600 -0.112 0.000 1.024 68 E CA 0.329 56.654 56.400 -0.125 0.000 0.861 68 E CB -0.217 29.380 29.700 -0.172 0.000 0.788 68 E HN 0.481 nan 8.360 nan 0.000 0.521 69 N N -0.260 118.371 118.700 -0.115 0.000 2.714 69 N HA -0.236 4.504 4.740 0.000 0.000 0.252 69 N C -0.716 174.735 175.510 -0.097 0.000 1.014 69 N CA -0.036 52.956 53.050 -0.096 0.000 0.735 69 N CB -0.572 37.877 38.487 -0.064 0.000 0.924 69 N HN 0.226 nan 8.380 nan 0.000 0.540 70 A N 1.078 123.820 122.820 -0.130 0.000 2.386 70 A HA 0.432 4.752 4.320 0.000 0.000 0.248 70 A C -2.025 175.500 177.584 -0.099 0.000 1.082 70 A CA -0.862 51.105 52.037 -0.116 0.000 0.789 70 A CB 0.429 19.336 19.000 -0.155 0.000 1.025 70 A HN 0.301 nan 8.150 nan 0.000 0.490 71 P HA 0.273 nan 4.420 nan 0.000 0.281 71 P C -0.884 176.376 177.300 -0.066 0.000 1.252 71 P CA 0.165 63.229 63.100 -0.060 0.000 0.778 71 P CB 0.667 32.344 31.700 -0.038 0.000 0.895 72 I N 4.038 124.556 120.570 -0.087 0.000 2.287 72 I HA 0.202 4.372 4.170 0.000 0.000 0.290 72 I C 0.833 176.902 176.117 -0.080 0.000 1.069 72 I CA -0.457 60.778 61.300 -0.108 0.000 1.237 72 I CB 0.329 38.218 38.000 -0.184 0.000 1.418 72 I HN 0.108 nan 8.210 nan 0.000 0.481 73 K N 7.131 127.509 120.400 -0.036 0.000 2.258 73 K HA 0.472 4.792 4.320 0.000 0.000 0.284 73 K C -0.361 176.224 176.600 -0.025 0.000 1.051 73 K CA -0.193 56.058 56.287 -0.061 0.000 0.923 73 K CB 1.360 33.846 32.500 -0.025 0.000 1.046 73 K HN 0.540 nan 8.250 nan 0.000 0.474 74 I N 4.991 125.506 120.570 -0.092 0.000 2.377 74 I HA 0.144 4.314 4.170 0.000 0.000 0.282 74 I C -0.570 175.536 176.117 -0.019 0.000 1.091 74 I CA -0.776 60.517 61.300 -0.010 0.000 1.207 74 I CB -0.105 37.897 38.000 0.004 0.000 1.429 74 I HN 0.454 nan 8.210 nan 0.000 0.491 75 Y N 3.313 123.621 120.300 0.014 0.000 2.357 75 Y HA 0.177 4.727 4.550 0.000 0.000 0.340 75 Y C 0.861 176.791 175.900 0.051 0.000 1.260 75 Y CA -0.383 57.755 58.100 0.064 0.000 1.425 75 Y CB 0.485 39.041 38.460 0.160 0.000 1.326 75 Y HN 0.438 nan 8.280 nan 0.000 0.580 76 E N 2.534 122.866 120.200 0.220 0.000 2.914 76 E HA 0.302 4.652 4.350 0.000 0.000 0.246 76 E C -1.822 174.867 176.600 0.148 0.000 1.146 76 E CA -0.334 56.154 56.400 0.146 0.000 0.803 76 E CB 0.087 29.841 29.700 0.090 0.000 1.409 76 E HN 0.415 nan 8.360 nan 0.000 0.392 77 L N 2.266 123.593 121.223 0.174 0.000 2.375 77 L HA 0.609 4.949 4.340 0.000 0.000 0.268 77 L C -2.119 174.818 176.870 0.112 0.000 1.058 77 L CA -2.464 52.464 54.840 0.147 0.000 0.803 77 L CB 0.068 42.232 42.059 0.175 0.000 1.212 77 L HN 0.357 nan 8.230 nan 0.000 0.451 78 P HA 0.221 nan 4.420 nan 0.000 0.275 78 P C 0.765 178.117 177.300 0.087 0.000 1.228 78 P CA -0.347 62.799 63.100 0.076 0.000 0.786 78 P CB 0.814 32.550 31.700 0.060 0.000 0.927 79 R N 2.187 122.741 120.500 0.091 0.000 2.179 79 R HA -0.280 4.060 4.340 0.000 0.000 0.238 79 R C 1.602 177.968 176.300 0.110 0.000 1.119 79 R CA 2.299 58.466 56.100 0.111 0.000 0.915 79 R CB -0.759 29.608 30.300 0.111 0.000 0.870 79 R HN 0.496 nan 8.270 nan 0.000 0.432 80 E N 0.342 120.593 120.200 0.086 0.000 2.401 80 E HA -0.145 4.205 4.350 0.000 0.000 0.199 80 E C 1.531 178.165 176.600 0.055 0.000 1.023 80 E CA 1.205 57.650 56.400 0.074 0.000 0.859 80 E CB 0.092 29.826 29.700 0.055 0.000 0.780 80 E HN 0.430 nan 8.360 nan 0.000 0.523 81 E N -0.633 119.599 120.200 0.054 0.000 2.021 81 E HA -0.003 4.347 4.350 0.000 0.000 0.189 81 E C 1.864 178.474 176.600 0.018 0.000 0.980 81 E CA 0.769 57.187 56.400 0.029 0.000 0.803 81 E CB -0.180 29.542 29.700 0.037 0.000 0.766 81 E HN 0.316 nan 8.360 nan 0.000 0.449 82 A N 0.934 123.803 122.820 0.081 0.000 2.234 82 A HA -0.224 4.096 4.320 0.000 0.000 0.216 82 A C 1.785 179.445 177.584 0.125 0.000 1.167 82 A CA 1.320 53.456 52.037 0.165 0.000 0.698 82 A CB -0.419 18.766 19.000 0.308 0.000 0.779 82 A HN 0.155 nan 8.150 nan 0.000 0.475 83 E N 0.128 120.366 120.200 0.064 0.000 2.028 83 E HA -0.053 4.297 4.350 0.000 0.000 0.191 83 E C 1.008 177.615 176.600 0.012 0.000 0.988 83 E CA 1.102 57.534 56.400 0.053 0.000 0.799 83 E CB 0.037 29.789 29.700 0.087 0.000 0.755 83 E HN 0.593 nan 8.360 nan 0.000 0.447 87 G N 1.996 110.833 108.800 0.062 0.000 2.750 87 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 87 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 87 G C 0.833 175.768 174.900 0.058 0.000 1.367 87 G CA 0.232 45.362 45.100 0.049 0.000 0.871 87 G HN 0.582 nan 8.290 nan 0.000 0.560 88 E N -0.019 120.267 120.200 0.144 0.000 2.160 88 E HA -0.077 4.273 4.350 0.000 0.000 0.195 88 E C 0.840 177.631 176.600 0.318 0.000 0.991 88 E CA 1.296 57.877 56.400 0.302 0.000 0.810 88 E CB -0.251 29.685 29.700 0.394 0.000 0.742 88 E HN 0.562 nan 8.360 nan 0.000 0.466 92 D N 0.318 120.970 120.400 0.420 0.000 2.549 92 D HA 0.273 4.913 4.640 0.000 0.000 0.270 92 D C 0.967 177.375 176.300 0.180 0.000 1.181 92 D CA -0.554 53.647 54.000 0.335 0.000 1.070 92 D CB 1.108 42.038 40.800 0.216 0.000 1.154 92 D HN 0.495 nan 8.370 nan 0.000 0.602 93 L N -0.497 120.788 121.223 0.104 0.000 2.043 93 L HA -0.127 4.213 4.340 0.000 0.000 0.212 93 L C 0.183 176.752 176.870 -0.501 0.000 1.075 93 L CA 1.507 56.182 54.840 -0.275 0.000 0.752 93 L CB -0.022 41.917 42.059 -0.200 0.000 0.891 93 L HN 0.225 nan 8.230 nan 0.000 0.432 94 F N 0.932 120.813 119.950 -0.114 0.000 2.347 94 F HA 0.353 4.880 4.527 0.000 0.000 0.366 94 F C -1.406 174.308 175.800 -0.143 0.000 1.107 94 F CA -2.341 55.571 58.000 -0.146 0.000 1.058 94 F CB 0.317 39.228 39.000 -0.147 0.000 1.236 94 F HN 0.005 nan 8.300 nan 0.000 0.456 95 P HA 0.006 nan 4.420 nan 0.000 0.272 95 P C -0.323 176.886 177.300 -0.152 0.000 1.243 95 P CA -0.204 62.735 63.100 -0.268 0.000 0.803 95 P CB 0.863 32.258 31.700 -0.508 0.000 0.974 96 V N -3.154 116.645 119.914 -0.192 0.000 2.775 96 V HA 0.321 4.441 4.120 0.000 0.000 0.299 96 V C -2.248 173.804 176.094 -0.070 0.000 1.062 96 V CA -1.925 60.340 62.300 -0.059 0.000 1.063 96 V CB -0.869 30.976 31.823 0.037 0.000 0.994 96 V HN 0.393 nan 8.190 nan 0.000 0.483 97 P HA 0.092 nan 4.420 nan 0.000 0.266 97 P C 0.607 177.895 177.300 -0.020 0.000 1.193 97 P CA 0.176 63.258 63.100 -0.030 0.000 0.770 97 P CB 0.358 32.047 31.700 -0.018 0.000 0.836 98 E N 1.103 121.290 120.200 -0.021 0.000 2.265 98 E HA -0.163 4.187 4.350 0.000 0.000 0.196 98 E C 0.753 177.356 176.600 0.005 0.000 0.996 98 E CA 1.012 57.406 56.400 -0.009 0.000 0.832 98 E CB -0.274 29.419 29.700 -0.011 0.000 0.756 98 E HN 0.608 nan 8.360 nan 0.000 0.491 99 D N 0.886 121.288 120.400 0.003 0.000 2.332 99 D HA -0.030 4.610 4.640 0.000 0.000 0.244 99 D C 0.074 176.384 176.300 0.017 0.000 1.136 99 D CA 0.208 54.213 54.000 0.008 0.000 0.884 99 D CB 0.213 41.015 40.800 0.003 0.000 0.906 99 D HN -0.047 nan 8.370 nan 0.000 0.520 100 V N 0.767 120.695 119.914 0.024 0.000 2.495 100 V HA 0.353 4.473 4.120 0.000 0.000 0.298 100 V C 0.239 176.363 176.094 0.049 0.000 1.031 100 V CA -0.763 61.559 62.300 0.037 0.000 0.871 100 V CB 2.099 33.950 31.823 0.045 0.000 0.988 100 V HN -0.095 nan 8.190 nan 0.000 0.432 101 R N 3.542 124.072 120.500 0.051 0.000 2.661 101 R HA 0.534 4.874 4.340 0.000 0.000 0.429 101 R C -1.003 175.335 176.300 0.063 0.000 1.044 101 R CA -0.029 56.105 56.100 0.057 0.000 1.065 101 R CB 0.367 30.693 30.300 0.044 0.000 1.377 101 R HN 0.489 nan 8.270 nan 0.000 0.600 102 I N 1.264 121.876 120.570 0.071 0.000 2.651 102 I HA 0.238 4.408 4.170 0.000 0.000 0.277 102 I C -1.925 174.240 176.117 0.081 0.000 1.290 102 I CA -0.767 60.576 61.300 0.072 0.000 1.120 102 I CB 1.172 39.207 38.000 0.058 0.000 1.373 102 I HN -0.020 nan 8.210 nan 0.000 0.452 103 L N 6.853 128.134 121.223 0.096 0.000 2.343 103 L HA 0.475 4.815 4.340 0.000 0.000 0.275 103 L C 0.491 177.412 176.870 0.086 0.000 1.056 103 L CA -0.189 54.709 54.840 0.096 0.000 0.804 103 L CB 0.991 43.117 42.059 0.110 0.000 1.203 103 L HN 0.340 nan 8.230 nan 0.000 0.440 104 K N 2.089 122.533 120.400 0.072 0.000 2.354 104 K HA 0.361 4.681 4.320 0.000 0.000 0.257 104 K C -1.027 175.596 176.600 0.039 0.000 1.062 104 K CA -0.416 55.912 56.287 0.067 0.000 0.971 104 K CB 1.396 33.934 32.500 0.063 0.000 1.305 104 K HN 0.387 nan 8.250 nan 0.000 0.449 105 V N 5.067 124.976 119.914 -0.008 0.000 2.389 105 V HA 0.188 4.308 4.120 0.000 0.000 0.264 105 V C -0.276 175.754 176.094 -0.107 0.000 1.049 105 V CA -0.471 61.731 62.300 -0.163 0.000 0.932 105 V CB 1.003 32.508 31.823 -0.531 0.000 1.011 105 V HN 0.310 nan 8.190 nan 0.000 0.475 106 V N 7.843 127.726 119.914 -0.051 0.000 2.530 106 V HA 0.478 4.598 4.120 0.000 0.000 0.282 106 V C 0.218 176.271 176.094 -0.068 0.000 1.048 106 V CA 0.301 62.569 62.300 -0.054 0.000 0.997 106 V CB 1.325 33.047 31.823 -0.168 0.000 0.987 106 V HN 0.957 nan 8.190 nan 0.000 0.477 107 V N 4.143 124.045 119.914 -0.019 0.000 2.876 107 V HA 0.728 4.848 4.120 0.000 0.000 0.312 107 V C -0.860 175.264 176.094 0.050 0.000 1.085 107 V CA -0.725 61.586 62.300 0.018 0.000 0.945 107 V CB 2.229 34.085 31.823 0.054 0.000 1.017 107 V HN 0.664 nan 8.190 nan 0.000 0.428 108 I N 1.866 122.486 120.570 0.083 0.000 2.493 108 I HA 0.402 4.572 4.170 0.000 0.000 0.279 108 I C -0.204 175.999 176.117 0.143 0.000 1.045 108 I CA -0.584 60.768 61.300 0.087 0.000 1.106 108 I CB 1.597 39.663 38.000 0.110 0.000 1.216 108 I HN 0.753 nan 8.210 nan 0.000 0.459 109 E N 5.423 125.688 120.200 0.108 0.000 3.056 109 E HA -0.223 4.127 4.350 0.000 0.000 0.264 109 E C 0.878 177.567 176.600 0.148 0.000 0.899 109 E CA 1.248 57.715 56.400 0.112 0.000 0.966 109 E CB 0.034 29.780 29.700 0.077 0.000 0.913 109 E HN 0.667 nan 8.360 nan 0.000 0.522 110 D N 2.740 123.217 120.400 0.129 0.000 2.955 110 D HA -0.237 4.403 4.640 0.000 0.000 0.226 110 D C -0.211 176.225 176.300 0.226 0.000 1.178 110 D CA 1.207 55.285 54.000 0.130 0.000 0.808 110 D CB -0.733 40.134 40.800 0.112 0.000 1.099 110 D HN 0.712 nan 8.370 nan 0.000 0.421 111 W N 0.197 121.477 121.300 -0.032 0.000 4.168 111 W HA 0.168 4.829 4.660 0.000 0.000 0.211 111 W C 0.153 176.639 176.519 -0.056 0.000 1.002 111 W CA 0.656 57.974 57.345 -0.045 0.000 1.903 111 W CB 0.438 29.873 29.460 -0.041 0.000 0.828 111 W HN 0.107 nan 8.180 nan 0.000 0.876 112 N N 0.318 119.103 118.700 0.142 0.000 2.710 112 N HA 0.305 5.045 4.740 0.000 0.000 0.257 112 N C -2.326 173.206 175.510 0.038 0.000 1.140 112 N CA -0.260 52.801 53.050 0.019 0.000 0.953 112 N CB 2.046 40.564 38.487 0.051 0.000 1.664 112 N HN -0.150 nan 8.380 nan 0.000 0.497 113 V N 3.598 123.489 119.914 -0.039 0.000 2.525 113 V HA 0.672 4.792 4.120 0.000 0.000 0.299 113 V C -1.616 174.411 176.094 -0.111 0.000 1.034 113 V CA -0.439 61.803 62.300 -0.098 0.000 0.863 113 V CB 1.255 32.997 31.823 -0.135 0.000 0.999 113 V HN 0.847 nan 8.190 nan 0.000 0.423 114 N N 5.085 123.743 118.700 -0.070 0.000 2.324 114 N HA 0.587 5.327 4.740 0.000 0.000 0.285 114 N C -0.645 174.874 175.510 0.014 0.000 1.076 114 N CA -0.194 52.843 53.050 -0.022 0.000 0.864 114 N CB 2.469 40.937 38.487 -0.031 0.000 1.632 114 N HN 0.908 nan 8.380 nan 0.000 0.478 115 A N 2.578 125.406 122.820 0.014 0.000 2.395 115 A HA 0.424 4.744 4.320 0.000 0.000 0.286 115 A C -0.189 177.469 177.584 0.124 0.000 1.193 115 A CA -0.242 51.826 52.037 0.052 0.000 0.852 115 A CB -0.638 18.428 19.000 0.111 0.000 1.118 115 A HN 0.650 nan 8.150 nan 0.000 0.524 116 C N 2.865 122.246 119.300 0.135 0.000 2.880 116 C HA 0.643 5.103 4.460 0.000 0.000 0.320 116 C C 0.691 175.739 174.990 0.095 0.000 1.176 116 C CA -0.451 58.659 59.018 0.153 0.000 1.390 116 C CB 1.422 29.350 27.740 0.314 0.000 1.846 116 C HN 1.027 nan 8.230 nan 0.000 0.478 117 N N 2.113 120.837 118.700 0.041 0.000 2.184 117 N HA 0.154 4.894 4.740 0.000 0.000 0.206 117 N C -0.024 175.456 175.510 -0.050 0.000 1.151 117 N CA -0.195 52.862 53.050 0.011 0.000 0.878 117 N CB 0.059 38.554 38.487 0.015 0.000 1.014 117 N HN 0.629 nan 8.380 nan 0.000 0.512 118 K N 0.541 120.861 120.400 -0.133 0.000 2.187 118 K HA 0.054 4.374 4.320 0.000 0.000 0.247 118 K C -0.279 176.146 176.600 -0.291 0.000 1.019 118 K CA -0.114 56.015 56.287 -0.263 0.000 0.893 118 K CB 0.637 32.816 32.500 -0.535 0.000 1.025 118 K HN 0.195 nan 8.250 nan 0.000 0.500 119 E N 1.200 121.287 120.200 -0.187 0.000 2.289 119 E HA 0.051 4.401 4.350 0.000 0.000 0.278 119 E C -0.726 175.750 176.600 -0.207 0.000 1.032 119 E CA -0.226 56.108 56.400 -0.109 0.000 0.854 119 E CB 0.503 30.219 29.700 0.026 0.000 1.046 119 E HN 0.325 nan 8.360 nan 0.000 0.409 120 H N 1.455 120.526 119.070 0.002 0.000 2.710 120 H HA 0.309 4.865 4.556 0.000 0.000 0.361 120 H C -0.344 174.863 175.328 -0.201 0.000 1.175 120 H CA -0.698 55.295 56.048 -0.091 0.000 1.206 120 H CB 1.829 31.499 29.762 -0.154 0.000 1.750 120 H HN 0.444 nan 8.280 nan 0.000 0.553 121 T N 1.727 116.144 114.554 -0.228 0.000 2.899 121 T HA 0.011 4.361 4.350 0.000 0.000 0.295 121 T C 1.650 176.152 174.700 -0.331 0.000 1.033 121 T CA -0.612 61.052 62.100 -0.726 0.000 1.084 121 T CB 1.317 69.761 68.868 -0.706 0.000 0.979 121 T HN 0.401 nan 8.240 nan 0.000 0.532 122 K N 1.335 121.596 120.400 -0.231 0.000 2.025 122 K HA -0.054 4.266 4.320 0.000 0.000 0.207 122 K C 0.938 177.488 176.600 -0.084 0.000 1.049 122 K CA 1.282 57.540 56.287 -0.049 0.000 0.933 122 K CB -0.295 32.249 32.500 0.074 0.000 0.714 122 K HN 0.837 nan 8.250 nan 0.000 0.438 123 T N -2.588 111.905 114.554 -0.102 0.000 2.916 123 T HA 0.209 4.559 4.350 0.000 0.000 0.292 123 T C 1.018 175.641 174.700 -0.128 0.000 1.055 123 T CA -0.265 61.776 62.100 -0.098 0.000 1.009 123 T CB 1.561 70.392 68.868 -0.061 0.000 1.118 123 T HN 0.155 nan 8.240 nan 0.000 0.497 124 T N -1.632 112.842 114.554 -0.133 0.000 2.915 124 T HA 0.046 4.396 4.350 0.000 0.000 0.269 124 T C 2.273 176.903 174.700 -0.116 0.000 1.071 124 T CA 1.169 63.182 62.100 -0.145 0.000 1.132 124 T CB -1.038 67.716 68.868 -0.191 0.000 0.878 124 T HN 0.857 nan 8.240 nan 0.000 0.479 125 G N 1.453 110.196 108.800 -0.095 0.000 2.448 125 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 125 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 125 G C 1.378 176.250 174.900 -0.047 0.000 1.127 125 G CA 0.461 45.520 45.100 -0.068 0.000 0.766 125 G HN 0.645 nan 8.290 nan 0.000 0.552 126 E N -0.256 119.912 120.200 -0.053 0.000 2.511 126 E HA 0.105 4.455 4.350 0.000 0.000 0.196 126 E C 2.090 178.665 176.600 -0.041 0.000 1.066 126 E CA -0.148 56.235 56.400 -0.029 0.000 0.871 126 E CB 0.043 29.721 29.700 -0.036 0.000 0.863 126 E HN 0.525 nan 8.360 nan 0.000 0.520 127 I N 0.213 120.749 120.570 -0.057 0.000 2.277 127 I HA 0.021 4.191 4.170 0.000 0.000 0.243 127 I C 1.326 177.436 176.117 -0.011 0.000 1.094 127 I CA 0.705 61.984 61.300 -0.036 0.000 1.393 127 I CB -0.321 37.653 38.000 -0.044 0.000 1.078 127 I HN 0.158 nan 8.210 nan 0.000 0.417 128 G N 1.077 109.864 108.800 -0.021 0.000 2.655 128 G HA2 -0.121 3.839 3.960 0.000 0.000 0.680 128 G HA3 -0.121 3.839 3.960 0.000 0.000 0.680 128 G C -2.795 172.099 174.900 -0.011 0.000 1.302 128 G CA -0.941 44.153 45.100 -0.009 0.000 0.872 128 G HN 0.090 nan 8.290 nan 0.000 0.540 129 P HA 0.393 nan 4.420 nan 0.000 0.267 129 P C -0.165 177.144 177.300 0.015 0.000 1.205 129 P CA 0.297 63.397 63.100 -0.000 0.000 0.765 129 P CB 0.545 32.249 31.700 0.007 0.000 0.828 130 I N 3.253 123.823 120.570 0.000 0.000 2.460 130 I HA 0.394 4.564 4.170 0.000 0.000 0.298 130 I C 0.634 176.775 176.117 0.040 0.000 0.989 130 I CA -0.711 60.596 61.300 0.012 0.000 1.173 130 I CB 1.733 39.672 38.000 -0.102 0.000 1.338 130 I HN 0.094 nan 8.210 nan 0.000 0.456 131 K N 6.702 127.166 120.400 0.107 0.000 2.426 131 K HA 0.551 4.871 4.320 0.000 0.000 0.254 131 K C -1.074 175.634 176.600 0.180 0.000 0.936 131 K CA -0.618 55.736 56.287 0.111 0.000 0.801 131 K CB 1.729 34.288 32.500 0.098 0.000 1.139 131 K HN 0.515 nan 8.250 nan 0.000 0.424 132 I N 5.152 125.812 120.570 0.149 0.000 2.352 132 I HA 0.231 4.401 4.170 0.000 0.000 0.290 132 I C 1.569 177.780 176.117 0.155 0.000 1.036 132 I CA -0.293 61.124 61.300 0.194 0.000 1.336 132 I CB 1.000 39.087 38.000 0.145 0.000 1.407 132 I HN 0.312 nan 8.210 nan 0.000 0.497 133 R N 4.310 124.914 120.500 0.173 0.000 2.206 133 R HA 0.253 4.593 4.340 0.000 0.000 0.198 133 R C 0.224 176.576 176.300 0.085 0.000 0.986 133 R CA 0.347 56.514 56.100 0.111 0.000 1.029 133 R CB 0.297 30.652 30.300 0.092 0.000 0.966 133 R HN 0.531 nan 8.270 nan 0.000 0.487 134 K N 0.148 120.628 120.400 0.133 0.000 2.583 134 K HA 0.247 4.567 4.320 0.000 0.000 0.260 134 K C -1.829 174.906 176.600 0.225 0.000 0.931 134 K CA -0.345 56.003 56.287 0.102 0.000 0.849 134 K CB 2.167 34.630 32.500 -0.062 0.000 1.347 134 K HN -0.223 nan 8.250 nan 0.000 0.425 135 V N 3.979 123.998 119.914 0.176 0.000 2.444 135 V HA 0.546 4.666 4.120 0.000 0.000 0.294 135 V C -0.556 175.651 176.094 0.189 0.000 1.022 135 V CA -0.735 61.685 62.300 0.200 0.000 0.850 135 V CB 1.596 33.507 31.823 0.146 0.000 0.992 135 V HN 0.687 nan 8.190 nan 0.000 0.426 136 R N 3.681 124.318 120.500 0.227 0.000 2.534 136 R HA 0.558 4.898 4.340 0.000 0.000 0.301 136 R C -1.710 174.740 176.300 0.250 0.000 0.961 136 R CA -0.572 55.649 56.100 0.201 0.000 0.871 136 R CB 1.943 32.348 30.300 0.175 0.000 1.170 136 R HN 0.676 nan 8.270 nan 0.000 0.446 137 F N 3.695 123.686 119.950 0.069 0.000 2.436 137 F HA 0.474 5.001 4.527 -0.000 0.000 0.340 137 F C -0.312 175.505 175.800 0.029 0.000 1.113 137 F CA -0.895 57.140 58.000 0.058 0.000 1.022 137 F CB 1.103 40.138 39.000 0.059 0.000 1.128 137 F HN 0.376 nan 8.300 nan 0.000 0.466 138 R N 5.872 125.973 120.500 -0.664 0.000 2.575 138 R HA 0.151 4.492 4.340 0.000 0.000 0.281 138 R C 1.099 176.873 176.300 -0.875 0.000 1.272 138 R CA -0.777 54.966 56.100 -0.596 0.000 1.417 138 R CB 0.974 31.097 30.300 -0.295 0.000 1.121 138 R HN 0.635 nan 8.270 nan 0.000 0.583 139 K N 1.103 120.887 120.400 -1.027 0.000 2.117 139 K HA -0.286 4.034 4.320 0.000 0.000 0.215 139 K C 1.726 178.138 176.600 -0.314 0.000 1.053 139 K CA 2.160 58.056 56.287 -0.652 0.000 0.935 139 K CB -0.085 32.252 32.500 -0.271 0.000 0.719 139 K HN 0.382 nan 8.250 nan 0.000 0.460 140 S N 0.518 116.076 115.700 -0.236 0.000 2.398 140 S HA -0.157 4.313 4.470 0.000 0.000 0.220 140 S C 1.701 176.233 174.600 -0.114 0.000 1.038 140 S CA 1.869 59.988 58.200 -0.135 0.000 1.080 140 S CB -0.062 63.074 63.200 -0.107 0.000 1.039 140 S HN 0.369 nan 8.310 nan 0.000 0.419 141 K N 0.287 120.606 120.400 -0.136 0.000 2.486 141 K HA 0.154 4.474 4.320 0.000 0.000 0.194 141 K C 0.976 177.524 176.600 -0.087 0.000 1.033 141 K CA 0.494 56.723 56.287 -0.097 0.000 1.004 141 K CB -0.314 32.111 32.500 -0.126 0.000 0.798 141 K HN 0.611 nan 8.250 nan 0.000 0.495 142 G N 2.249 110.969 108.800 -0.134 0.000 2.333 142 G HA2 -0.244 3.716 3.960 0.000 0.000 0.296 142 G HA3 -0.244 3.716 3.960 0.000 0.000 0.296 142 G C -0.318 174.636 174.900 0.090 0.000 1.059 142 G CA -0.001 45.102 45.100 0.006 0.000 1.050 142 G HN 0.155 nan 8.290 nan 0.000 0.508 143 L N -0.522 120.691 121.223 -0.017 0.000 2.362 143 L HA 0.775 5.115 4.340 0.000 0.000 0.271 143 L C -0.125 176.862 176.870 0.195 0.000 1.002 143 L CA -1.394 53.465 54.840 0.032 0.000 0.818 143 L CB 1.945 43.866 42.059 -0.231 0.000 1.298 143 L HN 0.162 nan 8.230 nan 0.000 0.420 144 L N 2.217 123.596 121.223 0.261 0.000 2.313 144 L HA 0.432 4.772 4.340 0.000 0.000 0.283 144 L C -0.493 176.472 176.870 0.157 0.000 1.013 144 L CA 0.066 55.084 54.840 0.297 0.000 0.816 144 L CB 1.535 43.779 42.059 0.308 0.000 1.236 144 L HN 0.514 nan 8.230 nan 0.000 0.419 145 E N 6.296 126.586 120.200 0.150 0.000 2.113 145 E HA 0.381 4.731 4.350 0.000 0.000 0.273 145 E C -0.962 175.692 176.600 0.090 0.000 0.924 145 E CA -0.518 55.926 56.400 0.072 0.000 0.764 145 E CB 1.604 31.369 29.700 0.109 0.000 1.104 145 E HN 0.423 nan 8.360 nan 0.000 0.406 146 I N 4.058 124.644 120.570 0.027 0.000 2.388 146 I HA 0.206 4.376 4.170 0.000 0.000 0.281 146 I C -0.374 175.805 176.117 0.102 0.000 1.046 146 I CA -0.628 60.750 61.300 0.129 0.000 1.187 146 I CB -0.021 38.080 38.000 0.169 0.000 1.351 146 I HN 0.461 nan 8.210 nan 0.000 0.472 147 H N 6.938 126.099 119.070 0.151 0.000 2.527 147 H HA 0.596 5.152 4.556 -0.000 0.000 0.321 147 H C -0.229 175.200 175.328 0.168 0.000 1.087 147 H CA -0.043 56.047 56.048 0.069 0.000 1.337 147 H CB 0.994 30.780 29.762 0.040 0.000 1.440 147 H HN 0.483 nan 8.280 nan 0.000 0.490 148 F N -0.885 119.161 119.950 0.161 0.000 2.715 148 F HA 0.663 5.190 4.527 -0.000 0.000 0.318 148 F C -1.335 174.521 175.800 0.094 0.000 1.141 148 F CA -1.325 56.741 58.000 0.110 0.000 0.950 148 F CB 1.691 40.741 39.000 0.082 0.000 1.374 148 F HN 0.543 nan 8.300 nan 0.000 0.477 149 E N 1.236 121.669 120.200 0.389 0.000 2.372 149 E HA 0.564 4.914 4.350 0.000 0.000 0.279 149 E C -1.938 174.804 176.600 0.237 0.000 0.946 149 E CA -1.081 55.465 56.400 0.243 0.000 0.769 149 E CB 2.502 32.271 29.700 0.114 0.000 1.230 149 E HN 0.753 nan 8.360 nan 0.000 0.442 150 L N 1.715 123.049 121.223 0.185 0.000 2.395 150 L HA 0.347 4.687 4.340 0.000 0.000 0.269 150 L C -0.437 176.482 176.870 0.081 0.000 1.133 150 L CA -0.993 53.921 54.840 0.123 0.000 0.812 150 L CB 0.063 42.181 42.059 0.100 0.000 1.125 150 L HN 0.416 nan 8.230 nan 0.000 0.452 151 L N 1.732 122.990 121.223 0.059 0.000 2.334 151 L HA 0.352 4.692 4.340 0.000 0.000 0.275 151 L C 0.478 177.367 176.870 0.033 0.000 1.036 151 L CA -0.301 54.565 54.840 0.044 0.000 0.807 151 L CB 1.111 43.193 42.059 0.038 0.000 1.231 151 L HN 0.573 nan 8.230 nan 0.000 0.438 152 E N 1.743 121.961 120.200 0.029 0.000 2.602 152 E HA 0.623 4.973 4.350 0.000 0.000 0.255 152 E C -0.396 176.215 176.600 0.018 0.000 1.268 152 E CA -0.835 55.579 56.400 0.023 0.000 1.007 152 E CB 0.530 30.244 29.700 0.022 0.000 1.208 152 E HN 0.292 nan 8.360 nan 0.000 0.584 153 L N 0.000 121.232 121.223 0.015 0.000 2.949 153 L HA 0.000 4.340 4.340 0.000 0.000 0.249 153 L CA 0.000 54.847 54.840 0.012 0.000 0.813 153 L CB 0.000 42.066 42.059 0.012 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502