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 3fpi_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRIGHGFD VHKFGENGSG PLIIGGVRIP YEKGLLAHSD GDVALHAATD DATA SEQUENCE ALLGAAALGD IGKLFPDTDP AFKGADSRGL LREAYRRILA KGYKLGNLDI DATA SEQUENCE TIIAQAPKXA PHIPQXRVNL AEDLQCHXDD INVKATTTEQ LGFTGRGEGI DATA SEQUENCE ACEAVVLLVN V 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.594 175.510 0.140 0.000 1.280 -1 N CA 0.000 53.109 53.050 0.098 0.000 0.885 -1 N CB 0.000 38.545 38.487 0.096 0.000 1.341 3 I N 0.987 121.520 120.570 -0.062 0.000 2.498 3 I HA 0.759 4.938 4.170 0.015 0.000 0.301 3 I C -0.244 175.863 176.117 -0.016 0.000 0.984 3 I CA -0.175 61.109 61.300 -0.027 0.000 1.204 3 I CB 1.747 39.742 38.000 -0.008 0.000 1.362 3 I HN 0.777 nan 8.210 nan 0.000 0.471 4 G N 4.845 113.653 108.800 0.012 0.000 2.706 4 G HA2 0.371 4.340 3.960 0.015 0.000 0.297 4 G HA3 0.371 4.340 3.960 0.015 0.000 0.297 4 G C -2.077 172.879 174.900 0.093 0.000 1.403 4 G CA -0.314 44.807 45.100 0.036 0.000 0.954 4 G HN 0.718 nan 8.290 nan 0.000 0.500 5 H N 0.108 119.185 119.070 0.012 0.000 2.679 5 H HA 0.734 5.298 4.556 0.014 0.000 0.360 5 H C -0.794 174.567 175.328 0.054 0.000 1.105 5 H CA -0.331 55.736 56.048 0.031 0.000 1.196 5 H CB 2.103 31.881 29.762 0.027 0.000 1.636 5 H HN 0.873 nan 8.280 nan 0.000 0.531 6 G N 2.962 111.366 108.800 -0.659 0.000 2.571 6 G HA2 0.486 4.455 3.960 0.015 0.000 0.304 6 G HA3 0.486 4.455 3.960 0.015 0.000 0.304 6 G C -2.248 172.409 174.900 -0.404 0.000 1.314 6 G CA -0.622 44.249 45.100 -0.382 0.000 0.975 6 G HN 0.407 nan 8.290 nan 0.000 0.485 7 F N 1.299 121.102 119.950 -0.244 0.000 2.588 7 F HA 0.652 5.187 4.527 0.014 0.000 0.318 7 F C -1.761 174.014 175.800 -0.042 0.000 1.155 7 F CA -0.900 57.040 58.000 -0.100 0.000 0.967 7 F CB 2.642 41.677 39.000 0.058 0.000 1.236 7 F HN 0.510 nan 8.300 nan 0.000 0.455 8 D N 3.967 123.779 120.400 -0.980 0.000 2.859 8 D HA 0.697 5.346 4.640 0.015 0.000 0.223 8 D C -1.905 173.926 176.300 -0.782 0.000 1.218 8 D CA -0.245 53.338 54.000 -0.694 0.000 0.850 8 D CB 2.726 43.357 40.800 -0.282 0.000 1.656 8 D HN 0.366 nan 8.370 nan 0.000 0.484 9 V N 3.434 122.975 119.914 -0.621 0.000 2.735 9 V HA 0.545 4.675 4.120 0.015 0.000 0.310 9 V C -0.818 174.908 176.094 -0.614 0.000 1.061 9 V CA -0.684 61.347 62.300 -0.447 0.000 0.913 9 V CB 2.112 33.787 31.823 -0.246 0.000 1.005 9 V HN 0.627 nan 8.190 nan 0.000 0.428 10 H N 2.406 121.386 119.070 -0.150 0.000 2.806 10 H HA 0.447 5.012 4.556 0.015 0.000 0.367 10 H C -0.695 174.501 175.328 -0.219 0.000 1.136 10 H CA -0.804 55.150 56.048 -0.157 0.000 1.178 10 H CB 2.551 32.227 29.762 -0.143 0.000 1.718 10 H HN 0.540 nan 8.280 nan 0.000 0.540 11 K N 2.410 122.806 120.400 -0.007 0.000 2.205 11 K HA 0.219 4.548 4.320 0.015 0.000 0.279 11 K C -0.513 176.069 176.600 -0.030 0.000 1.027 11 K CA -0.465 55.796 56.287 -0.044 0.000 0.932 11 K CB 0.571 33.075 32.500 0.006 0.000 1.032 11 K HN 0.167 nan 8.250 nan 0.000 0.466 12 F N 1.366 121.381 119.950 0.109 0.000 2.506 12 F HA 0.155 4.692 4.527 0.016 0.000 0.351 12 F C 1.456 177.301 175.800 0.075 0.000 1.136 12 F CA 0.583 58.645 58.000 0.104 0.000 1.298 12 F CB 0.581 39.662 39.000 0.134 0.000 1.145 12 F HN 0.679 nan 8.300 nan 0.000 0.593 13 G N 1.694 110.681 108.800 0.312 0.000 2.531 13 G HA2 0.353 4.322 3.960 0.015 0.000 0.253 13 G HA3 0.353 4.322 3.960 0.015 0.000 0.253 13 G C -0.410 174.572 174.900 0.137 0.000 1.439 13 G CA -0.458 44.745 45.100 0.172 0.000 1.056 13 G HN 0.581 nan 8.290 nan 0.000 0.555 14 E N -1.211 119.033 120.200 0.073 0.000 3.099 14 E HA 0.179 4.538 4.350 0.015 0.000 0.259 14 E C 0.290 176.887 176.600 -0.004 0.000 1.274 14 E CA -0.428 55.990 56.400 0.030 0.000 1.111 14 E CB 0.484 30.195 29.700 0.020 0.000 1.327 14 E HN 0.368 nan 8.360 nan 0.000 0.652 15 N N -0.476 118.204 118.700 -0.033 0.000 2.416 15 N HA 0.095 4.844 4.740 0.015 0.000 0.215 15 N C 0.531 176.015 175.510 -0.043 0.000 1.208 15 N CA 0.140 53.150 53.050 -0.066 0.000 0.834 15 N CB 0.403 38.842 38.487 -0.079 0.000 1.072 15 N HN 0.443 nan 8.380 nan 0.000 0.472 16 G N -1.347 107.442 108.800 -0.018 0.000 2.709 16 G HA2 -0.010 3.960 3.960 0.015 0.000 0.208 16 G HA3 -0.010 3.960 3.960 0.015 0.000 0.208 16 G C 0.468 175.369 174.900 0.001 0.000 1.129 16 G CA -0.238 44.857 45.100 -0.009 0.000 0.793 16 G HN 0.212 nan 8.290 nan 0.000 0.524 17 S N 0.191 115.901 115.700 0.017 0.000 2.579 17 S HA 0.461 4.940 4.470 0.015 0.000 0.275 17 S C 0.527 175.152 174.600 0.042 0.000 1.345 17 S CA 0.023 58.248 58.200 0.042 0.000 1.031 17 S CB 1.491 64.743 63.200 0.087 0.000 0.892 17 S HN 0.358 nan 8.310 nan 0.000 0.529 18 G N 2.673 111.495 108.800 0.036 0.000 2.504 18 G HA2 0.508 4.477 3.960 0.015 0.000 0.326 18 G HA3 0.508 4.477 3.960 0.015 0.000 0.326 18 G C -2.435 172.481 174.900 0.026 0.000 1.073 18 G CA -1.162 43.951 45.100 0.022 0.000 1.030 18 G HN 0.388 nan 8.290 nan 0.000 0.448 19 P HA 0.098 nan 4.420 nan 0.000 0.286 19 P C 0.249 177.583 177.300 0.056 0.000 1.278 19 P CA -0.749 62.394 63.100 0.070 0.000 0.785 19 P CB 0.538 32.278 31.700 0.066 0.000 1.269 20 L N 0.163 121.430 121.223 0.073 0.000 2.525 20 L HA 0.024 4.373 4.340 0.015 0.000 0.278 20 L C 0.117 176.961 176.870 -0.044 0.000 1.218 20 L CA 0.727 55.579 54.840 0.021 0.000 0.878 20 L CB -0.855 41.198 42.059 -0.010 0.000 1.127 20 L HN 0.149 nan 8.230 nan 0.000 0.492 21 I N 5.705 126.237 120.570 -0.063 0.000 2.362 21 I HA 0.407 4.586 4.170 0.015 0.000 0.289 21 I C -0.109 175.940 176.117 -0.113 0.000 0.994 21 I CA -0.283 60.962 61.300 -0.091 0.000 1.158 21 I CB 1.154 39.103 38.000 -0.085 0.000 1.315 21 I HN 0.419 nan 8.210 nan 0.000 0.451 22 I N 3.952 124.452 120.570 -0.116 0.000 2.512 22 I HA 0.410 4.589 4.170 0.015 0.000 0.287 22 I C 0.755 176.818 176.117 -0.091 0.000 1.069 22 I CA -0.471 60.761 61.300 -0.112 0.000 1.056 22 I CB 2.099 40.037 38.000 -0.103 0.000 1.229 22 I HN 0.824 nan 8.210 nan 0.000 0.429 23 G N 4.129 112.874 108.800 -0.092 0.000 2.273 23 G HA2 -0.109 3.860 3.960 0.015 0.000 0.280 23 G HA3 -0.109 3.860 3.960 0.015 0.000 0.280 23 G C 1.012 175.877 174.900 -0.058 0.000 1.047 23 G CA 0.610 45.670 45.100 -0.067 0.000 0.869 23 G HN 1.614 nan 8.290 nan 0.000 0.502 24 G N -3.188 105.569 108.800 -0.071 0.000 2.189 24 G HA2 -0.071 3.899 3.960 0.015 0.000 0.267 24 G HA3 -0.071 3.899 3.960 0.015 0.000 0.267 24 G C 0.462 175.331 174.900 -0.052 0.000 0.975 24 G CA 0.757 45.822 45.100 -0.057 0.000 0.644 24 G HN 1.712 nan 8.290 nan 0.000 0.537 25 V N 1.045 120.921 119.914 -0.063 0.000 2.427 25 V HA 0.520 4.649 4.120 0.015 0.000 0.286 25 V C 0.897 176.921 176.094 -0.116 0.000 1.034 25 V CA -0.804 61.454 62.300 -0.070 0.000 0.893 25 V CB 1.704 33.495 31.823 -0.054 0.000 0.982 25 V HN 0.415 nan 8.190 nan 0.000 0.452 26 R N 5.111 125.551 120.500 -0.100 0.000 2.210 26 R HA 0.495 4.844 4.340 0.015 0.000 0.338 26 R C -1.012 175.189 176.300 -0.165 0.000 1.062 26 R CA -0.265 55.775 56.100 -0.101 0.000 0.902 26 R CB 0.277 30.544 30.300 -0.054 0.000 1.050 26 R HN 0.695 nan 8.270 nan 0.000 0.461 27 I N 7.116 127.564 120.570 -0.203 0.000 2.377 27 I HA 0.334 4.513 4.170 0.015 0.000 0.293 27 I C -2.025 174.053 176.117 -0.066 0.000 0.987 27 I CA -2.865 58.261 61.300 -0.290 0.000 1.185 27 I CB 2.043 39.791 38.000 -0.420 0.000 1.341 27 I HN 0.451 nan 8.210 nan 0.000 0.455 28 P HA 0.178 nan 4.420 nan 0.000 0.271 28 P C -1.348 176.078 177.300 0.211 0.000 1.226 28 P CA 0.282 63.434 63.100 0.086 0.000 0.765 28 P CB 0.245 31.996 31.700 0.085 0.000 0.835 29 Y N 0.775 121.061 120.300 -0.025 0.000 2.620 29 Y HA 0.081 4.641 4.550 0.016 0.000 0.331 29 Y C 1.068 176.936 175.900 -0.053 0.000 1.173 29 Y CA -0.700 57.375 58.100 -0.041 0.000 1.076 29 Y CB 1.190 39.629 38.460 -0.035 0.000 1.336 29 Y HN 0.291 nan 8.280 nan 0.000 0.459 30 E N 1.904 121.788 120.200 -0.527 0.000 2.023 30 E HA -0.126 4.233 4.350 0.015 0.000 0.196 30 E C -0.376 176.107 176.600 -0.196 0.000 1.003 30 E CA 1.648 57.834 56.400 -0.357 0.000 0.809 30 E CB -0.001 29.432 29.700 -0.444 0.000 0.755 30 E HN 0.422 nan 8.360 nan 0.000 0.449 31 K N 0.287 120.558 120.400 -0.215 0.000 2.123 31 K HA 0.600 4.929 4.320 0.015 0.000 0.248 31 K C 0.153 176.910 176.600 0.261 0.000 0.969 31 K CA -0.567 55.730 56.287 0.016 0.000 0.882 31 K CB 1.771 34.236 32.500 -0.058 0.000 1.080 31 K HN 0.082 nan 8.250 nan 0.000 0.441 32 G N 0.780 109.735 108.800 0.258 0.000 2.597 32 G HA2 0.539 4.508 3.960 0.015 0.000 0.317 32 G HA3 0.539 4.508 3.960 0.015 0.000 0.317 32 G C -0.927 174.157 174.900 0.308 0.000 1.230 32 G CA -1.090 44.166 45.100 0.260 0.000 0.996 32 G HN 0.380 nan 8.290 nan 0.000 0.490 33 L N 0.749 122.055 121.223 0.138 0.000 2.265 33 L HA 0.302 4.651 4.340 0.015 0.000 0.288 33 L C -0.319 176.524 176.870 -0.045 0.000 1.058 33 L CA -0.707 54.136 54.840 0.005 0.000 0.809 33 L CB 1.158 43.141 42.059 -0.127 0.000 1.179 33 L HN 0.326 nan 8.230 nan 0.000 0.429 34 L N 3.042 124.268 121.223 0.004 0.000 2.426 34 L HA 0.795 5.144 4.340 0.015 0.000 0.271 34 L C 0.243 177.073 176.870 -0.067 0.000 1.169 34 L CA 0.236 55.072 54.840 -0.008 0.000 0.836 34 L CB 0.292 42.377 42.059 0.042 0.000 1.112 34 L HN 0.683 nan 8.230 nan 0.000 0.465 35 A N 0.103 122.884 122.820 -0.065 0.000 2.567 35 A HA 0.296 4.625 4.320 0.015 0.000 0.291 35 A C 0.349 177.963 177.584 0.050 0.000 1.048 35 A CA -0.441 51.560 52.037 -0.061 0.000 0.661 35 A CB 0.277 19.051 19.000 -0.376 0.000 1.288 35 A HN 0.854 nan 8.150 nan 0.000 0.424 36 H N 0.681 119.762 119.070 0.018 0.000 2.293 36 H HA -0.069 4.496 4.556 0.015 0.000 0.300 36 H C 1.511 176.860 175.328 0.035 0.000 1.082 36 H CA 2.344 58.414 56.048 0.036 0.000 1.308 36 H CB 0.254 30.052 29.762 0.060 0.000 1.375 36 H HN 0.838 nan 8.280 nan 0.000 0.495 37 S N 0.455 116.164 115.700 0.015 0.000 2.566 37 S HA -0.051 4.428 4.470 0.015 0.000 0.277 37 S C 1.194 175.775 174.600 -0.032 0.000 1.150 37 S CA -0.086 58.098 58.200 -0.026 0.000 1.032 37 S CB 0.613 63.842 63.200 0.048 0.000 1.157 37 S HN 0.473 nan 8.310 nan 0.000 0.507 38 D N -0.797 119.586 120.400 -0.027 0.000 2.389 38 D HA 0.078 4.727 4.640 0.015 0.000 0.221 38 D C 1.361 177.589 176.300 -0.120 0.000 0.974 38 D CA 1.071 55.033 54.000 -0.064 0.000 0.923 38 D CB -1.241 39.523 40.800 -0.060 0.000 0.892 38 D HN 1.315 nan 8.370 nan 0.000 0.518 39 G N 0.226 108.941 108.800 -0.143 0.000 2.153 39 G HA2 -0.304 3.665 3.960 0.015 0.000 0.252 39 G HA3 -0.304 3.665 3.960 0.015 0.000 0.252 39 G C -0.112 174.561 174.900 -0.377 0.000 0.994 39 G CA 0.141 45.006 45.100 -0.392 0.000 0.698 39 G HN 0.564 nan 8.290 nan 0.000 0.521 40 D N 0.846 120.982 120.400 -0.440 0.000 2.441 40 D HA 0.316 4.965 4.640 0.015 0.000 0.243 40 D C 1.877 177.817 176.300 -0.600 0.000 1.257 40 D CA 0.286 54.026 54.000 -0.434 0.000 1.027 40 D CB 0.506 41.112 40.800 -0.322 0.000 1.084 40 D HN 0.105 nan 8.370 nan 0.000 0.514 41 V N 3.982 123.738 119.914 -0.264 0.000 2.324 41 V HA -0.315 3.814 4.120 0.015 0.000 0.250 41 V C 2.466 178.457 176.094 -0.171 0.000 1.060 41 V CA 2.233 64.452 62.300 -0.135 0.000 1.042 41 V CB -0.720 31.057 31.823 -0.077 0.000 0.650 41 V HN 0.624 nan 8.190 nan 0.000 0.450 42 A N -0.372 122.350 122.820 -0.164 0.000 1.897 42 A HA -0.053 4.277 4.320 0.015 0.000 0.215 42 A C 2.196 179.718 177.584 -0.104 0.000 1.181 42 A CA 1.466 53.433 52.037 -0.116 0.000 0.620 42 A CB -0.441 18.504 19.000 -0.092 0.000 0.821 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 L N -1.230 119.909 121.223 -0.139 0.000 2.093 43 L HA -0.198 4.151 4.340 0.015 0.000 0.208 43 L C 2.508 179.394 176.870 0.027 0.000 1.085 43 L CA 1.538 56.333 54.840 -0.075 0.000 0.755 43 L CB -0.922 41.087 42.059 -0.084 0.000 0.904 43 L HN 0.561 nan 8.230 nan 0.000 0.435 44 H N -0.288 118.767 119.070 -0.025 0.000 2.293 44 H HA -0.139 4.426 4.556 0.015 0.000 0.300 44 H C 2.409 177.708 175.328 -0.049 0.000 1.082 44 H CA 0.837 56.874 56.048 -0.019 0.000 1.308 44 H CB -0.016 29.749 29.762 0.005 0.000 1.375 44 H HN 0.380 nan 8.280 nan 0.000 0.495 45 A N 1.355 124.194 122.820 0.032 0.000 1.917 45 A HA -0.222 4.107 4.320 0.015 0.000 0.219 45 A C 2.556 180.115 177.584 -0.041 0.000 1.182 45 A CA 1.708 53.714 52.037 -0.052 0.000 0.633 45 A CB -1.003 17.931 19.000 -0.111 0.000 0.819 45 A HN 0.501 nan 8.150 nan 0.000 0.448 46 A N -1.303 121.503 122.820 -0.024 0.000 1.898 46 A HA -0.041 4.288 4.320 0.015 0.000 0.216 46 A C 2.301 179.888 177.584 0.004 0.000 1.181 46 A CA 2.183 54.206 52.037 -0.023 0.000 0.620 46 A CB -1.211 17.771 19.000 -0.031 0.000 0.819 46 A HN 0.434 nan 8.150 nan 0.000 0.442 47 T N 0.276 114.854 114.554 0.040 0.000 2.746 47 T HA -0.133 4.226 4.350 0.015 0.000 0.267 47 T C 1.518 176.248 174.700 0.051 0.000 1.039 47 T CA 1.634 63.775 62.100 0.068 0.000 1.142 47 T CB -0.413 68.524 68.868 0.115 0.000 0.866 47 T HN 0.436 nan 8.240 nan 0.000 0.444 48 D N 1.131 121.550 120.400 0.032 0.000 2.117 48 D HA 0.017 4.666 4.640 0.015 0.000 0.197 48 D C 2.354 178.656 176.300 0.004 0.000 0.987 48 D CA 1.148 55.156 54.000 0.014 0.000 0.829 48 D CB -0.523 40.280 40.800 0.004 0.000 0.961 48 D HN 0.375 nan 8.370 nan 0.000 0.460 49 A N 0.587 123.395 122.820 -0.019 0.000 1.892 49 A HA -0.178 4.151 4.320 0.015 0.000 0.218 49 A C 2.381 179.969 177.584 0.007 0.000 1.188 49 A CA 1.183 53.210 52.037 -0.017 0.000 0.631 49 A CB -0.849 18.128 19.000 -0.039 0.000 0.822 49 A HN 0.235 nan 8.150 nan 0.000 0.447 50 L N -0.850 120.385 121.223 0.020 0.000 1.994 50 L HA -0.174 4.175 4.340 0.015 0.000 0.208 50 L C 2.595 179.491 176.870 0.043 0.000 1.071 50 L CA 1.237 56.105 54.840 0.047 0.000 0.745 50 L CB -0.595 41.518 42.059 0.090 0.000 0.892 50 L HN 0.358 nan 8.230 nan 0.000 0.431 51 L N -0.478 120.769 121.223 0.040 0.000 2.083 51 L HA -0.126 4.223 4.340 0.015 0.000 0.209 51 L C 2.647 179.522 176.870 0.007 0.000 1.083 51 L CA 1.281 56.134 54.840 0.022 0.000 0.752 51 L CB -1.107 40.955 42.059 0.005 0.000 0.899 51 L HN 0.338 nan 8.230 nan 0.000 0.433 52 G N -0.481 108.325 108.800 0.010 0.000 2.408 52 G HA2 -0.194 3.775 3.960 0.015 0.000 0.217 52 G HA3 -0.194 3.775 3.960 0.015 0.000 0.217 52 G C 1.774 176.669 174.900 -0.009 0.000 1.150 52 G CA 0.698 45.804 45.100 0.011 0.000 0.776 52 G HN 0.449 nan 8.290 nan 0.000 0.542 53 A N 0.928 123.733 122.820 -0.024 0.000 1.972 53 A HA 0.365 4.694 4.320 0.015 0.000 0.219 53 A C 2.531 180.034 177.584 -0.135 0.000 1.169 53 A CA 1.918 53.910 52.037 -0.076 0.000 0.635 53 A CB -0.419 18.529 19.000 -0.087 0.000 0.810 53 A HN 0.764 nan 8.150 nan 0.000 0.446 54 A N -1.421 121.348 122.820 -0.085 0.000 2.251 54 A HA 0.511 4.840 4.320 0.015 0.000 0.209 54 A C 1.366 178.951 177.584 0.003 0.000 1.187 54 A CA 0.985 52.990 52.037 -0.054 0.000 0.823 54 A CB -1.043 17.979 19.000 0.037 0.000 0.846 54 A HN 1.927 nan 8.150 nan 0.000 0.486 55 A N -0.971 121.841 122.820 -0.013 0.000 2.596 55 A HA -0.172 4.157 4.320 0.015 0.000 0.300 55 A C 0.740 178.328 177.584 0.006 0.000 1.495 55 A CA 1.285 53.322 52.037 0.001 0.000 0.769 55 A CB -2.181 16.825 19.000 0.009 0.000 1.047 55 A HN 0.668 nan 8.150 nan 0.000 0.436 56 L N -1.451 119.772 121.223 -0.000 0.000 2.667 56 L HA 0.453 4.802 4.340 0.015 0.000 0.232 56 L C 1.763 178.614 176.870 -0.033 0.000 1.138 56 L CA 0.493 55.325 54.840 -0.014 0.000 0.921 56 L CB -0.239 41.811 42.059 -0.015 0.000 1.180 56 L HN 1.307 nan 8.230 nan 0.000 0.487 57 G N 1.426 110.213 108.800 -0.022 0.000 3.138 57 G HA2 -0.257 3.712 3.960 0.015 0.000 0.247 57 G HA3 -0.257 3.712 3.960 0.015 0.000 0.247 57 G C -0.713 174.174 174.900 -0.021 0.000 1.642 57 G CA 0.101 45.185 45.100 -0.025 0.000 1.087 57 G HN 0.455 nan 8.290 nan 0.000 0.558 58 D N -1.579 118.796 120.400 -0.042 0.000 2.851 58 D HA 0.515 5.164 4.640 0.015 0.000 0.339 58 D C 1.199 177.457 176.300 -0.069 0.000 1.347 58 D CA -0.147 53.833 54.000 -0.033 0.000 0.888 58 D CB -0.159 40.633 40.800 -0.013 0.000 1.431 58 D HN 0.570 nan 8.370 nan 0.000 0.509 59 I N 0.279 120.827 120.570 -0.038 0.000 2.226 59 I HA -0.082 4.098 4.170 0.015 0.000 0.245 59 I C 2.367 178.444 176.117 -0.067 0.000 1.100 59 I CA 1.845 63.136 61.300 -0.014 0.000 1.374 59 I CB -0.607 37.405 38.000 0.021 0.000 1.057 59 I HN 0.672 nan 8.210 nan 0.000 0.413 60 G N 0.699 109.466 108.800 -0.055 0.000 2.469 60 G HA2 -0.258 3.711 3.960 0.015 0.000 0.220 60 G HA3 -0.258 3.711 3.960 0.015 0.000 0.220 60 G C 1.798 176.651 174.900 -0.078 0.000 1.136 60 G CA 0.538 45.611 45.100 -0.046 0.000 0.759 60 G HN 0.229 nan 8.290 nan 0.000 0.562 61 K N -0.504 119.829 120.400 -0.111 0.000 2.001 61 K HA 0.024 4.353 4.320 0.015 0.000 0.208 61 K C 2.535 178.995 176.600 -0.234 0.000 1.048 61 K CA 0.841 57.049 56.287 -0.132 0.000 0.932 61 K CB -0.327 32.105 32.500 -0.113 0.000 0.715 61 K HN 0.260 nan 8.250 nan 0.000 0.437 62 L N -0.463 120.493 121.223 -0.446 0.000 2.156 62 L HA -0.061 4.288 4.340 0.015 0.000 0.208 62 L C 0.373 176.671 176.870 -0.953 0.000 1.095 62 L CA 1.272 55.605 54.840 -0.845 0.000 0.770 62 L CB -0.004 41.205 42.059 -1.416 0.000 0.914 62 L HN 0.003 nan 8.230 nan 0.000 0.439 63 F N -0.829 119.018 119.950 -0.172 0.000 2.769 63 F HA 0.401 4.937 4.527 0.015 0.000 0.358 63 F C -2.195 173.546 175.800 -0.099 0.000 1.285 63 F CA -3.192 54.597 58.000 -0.353 0.000 1.199 63 F CB -0.418 37.981 39.000 -1.003 0.000 1.558 63 F HN -0.241 nan 8.300 nan 0.000 0.583 64 P HA -0.142 nan 4.420 nan 0.000 0.259 64 P C 0.781 178.224 177.300 0.239 0.000 1.155 64 P CA 0.721 63.931 63.100 0.183 0.000 0.759 64 P CB 0.904 32.712 31.700 0.180 0.000 0.753 65 D N 2.588 123.041 120.400 0.089 0.000 2.178 65 D HA -0.149 4.500 4.640 0.015 0.000 0.202 65 D C 1.705 177.880 176.300 -0.208 0.000 0.974 65 D CA 1.975 55.958 54.000 -0.029 0.000 0.841 65 D CB -0.249 40.514 40.800 -0.062 0.000 0.953 65 D HN 0.439 nan 8.370 nan 0.000 0.478 66 T N -2.027 112.482 114.554 -0.075 0.000 2.684 66 T HA -0.224 4.135 4.350 0.015 0.000 0.267 66 T C 1.012 175.707 174.700 -0.008 0.000 1.036 66 T CA 0.914 62.976 62.100 -0.063 0.000 1.148 66 T CB -0.633 68.226 68.868 -0.015 0.000 0.863 66 T HN 0.016 nan 8.240 nan 0.000 0.436 67 D N 3.406 123.858 120.400 0.087 0.000 2.479 67 D HA 0.045 4.694 4.640 0.015 0.000 0.257 67 D C -1.666 174.697 176.300 0.105 0.000 1.230 67 D CA -1.267 52.781 54.000 0.080 0.000 0.912 67 D CB 1.357 42.236 40.800 0.131 0.000 1.130 67 D HN 0.199 nan 8.370 nan 0.000 0.515 68 P HA -0.054 nan 4.420 nan 0.000 0.228 68 P C 0.828 178.080 177.300 -0.079 0.000 1.151 68 P CA 0.561 63.701 63.100 0.066 0.000 0.770 68 P CB 0.215 31.930 31.700 0.024 0.000 0.786 69 A N -1.422 121.223 122.820 -0.292 0.000 2.125 69 A HA -0.110 4.219 4.320 0.015 0.000 0.219 69 A C 1.080 178.356 177.584 -0.514 0.000 1.156 69 A CA 1.180 52.925 52.037 -0.487 0.000 0.671 69 A CB -1.294 17.279 19.000 -0.711 0.000 0.794 69 A HN 0.152 nan 8.150 nan 0.000 0.459 70 F N -0.503 119.473 119.950 0.043 0.000 2.661 70 F HA 0.306 4.843 4.527 0.016 0.000 0.306 70 F C 0.758 176.399 175.800 -0.266 0.000 1.094 70 F CA -0.845 57.136 58.000 -0.032 0.000 1.254 70 F CB 0.018 39.063 39.000 0.075 0.000 1.040 70 F HN -0.044 nan 8.300 nan 0.000 0.562 71 K N 1.035 121.246 120.400 -0.316 0.000 2.436 71 K HA 0.271 4.600 4.320 0.015 0.000 0.282 71 K C 1.255 177.699 176.600 -0.261 0.000 1.044 71 K CA 0.920 56.840 56.287 -0.612 0.000 1.028 71 K CB 0.138 32.415 32.500 -0.373 0.000 0.919 71 K HN 0.481 nan 8.250 nan 0.000 0.474 72 G N 2.548 111.210 108.800 -0.231 0.000 2.187 72 G HA2 -0.338 3.631 3.960 0.015 0.000 0.261 72 G HA3 -0.338 3.631 3.960 0.015 0.000 0.261 72 G C 0.228 175.089 174.900 -0.065 0.000 1.000 72 G CA 0.403 45.436 45.100 -0.111 0.000 0.718 72 G HN 0.922 nan 8.290 nan 0.000 0.519 73 A N -0.125 122.669 122.820 -0.043 0.000 2.531 73 A HA 0.412 4.741 4.320 0.015 0.000 0.236 73 A C 0.680 178.252 177.584 -0.021 0.000 1.062 73 A CA 0.715 52.754 52.037 0.004 0.000 0.760 73 A CB 0.321 19.362 19.000 0.070 0.000 0.995 73 A HN 0.587 nan 8.150 nan 0.000 0.501 74 D N 2.128 122.510 120.400 -0.029 0.000 2.358 74 D HA 0.182 4.831 4.640 0.015 0.000 0.258 74 D C 1.093 177.365 176.300 -0.048 0.000 1.223 74 D CA 0.410 54.388 54.000 -0.036 0.000 0.886 74 D CB 0.798 41.578 40.800 -0.033 0.000 1.120 74 D HN 0.323 nan 8.370 nan 0.000 0.482 75 S N 3.877 119.563 115.700 -0.023 0.000 2.399 75 S HA -0.144 4.336 4.470 0.015 0.000 0.231 75 S C 1.817 176.400 174.600 -0.028 0.000 1.022 75 S CA 0.747 58.950 58.200 0.004 0.000 0.983 75 S CB 0.034 63.242 63.200 0.013 0.000 0.803 75 S HN 0.558 nan 8.310 nan 0.000 0.480 76 R N 0.577 121.055 120.500 -0.037 0.000 2.105 76 R HA -0.072 4.277 4.340 0.015 0.000 0.239 76 R C 2.625 178.907 176.300 -0.030 0.000 1.135 76 R CA 1.254 57.336 56.100 -0.030 0.000 0.967 76 R CB -0.729 29.554 30.300 -0.028 0.000 0.861 76 R HN 0.480 nan 8.270 nan 0.000 0.442 77 G N 1.334 110.104 108.800 -0.051 0.000 2.404 77 G HA2 -0.204 3.765 3.960 0.015 0.000 0.215 77 G HA3 -0.204 3.765 3.960 0.015 0.000 0.215 77 G C 1.481 176.307 174.900 -0.123 0.000 1.174 77 G CA 0.354 45.417 45.100 -0.062 0.000 0.780 77 G HN 0.112 nan 8.290 nan 0.000 0.537 78 L N -0.169 120.913 121.223 -0.235 0.000 2.042 78 L HA -0.094 4.255 4.340 0.015 0.000 0.210 78 L C 2.719 179.548 176.870 -0.069 0.000 1.076 78 L CA 0.785 55.367 54.840 -0.429 0.000 0.749 78 L CB -0.591 41.147 42.059 -0.536 0.000 0.893 78 L HN 0.237 nan 8.230 nan 0.000 0.432 79 L N 0.013 121.237 121.223 0.001 0.000 2.012 79 L HA -0.205 4.144 4.340 0.015 0.000 0.210 79 L C 2.761 179.700 176.870 0.114 0.000 1.073 79 L CA 1.731 56.613 54.840 0.070 0.000 0.748 79 L CB -0.457 41.619 42.059 0.027 0.000 0.891 79 L HN 0.069 nan 8.230 nan 0.000 0.431 80 R N -0.809 119.741 120.500 0.083 0.000 2.096 80 R HA -0.189 4.160 4.340 0.015 0.000 0.235 80 R C 2.205 178.604 176.300 0.163 0.000 1.127 80 R CA 1.295 57.472 56.100 0.129 0.000 0.968 80 R CB -0.260 30.088 30.300 0.081 0.000 0.861 80 R HN 0.408 nan 8.270 nan 0.000 0.440 81 E N 0.954 121.243 120.200 0.148 0.000 2.047 81 E HA -0.101 4.259 4.350 0.015 0.000 0.191 81 E C 1.793 178.538 176.600 0.242 0.000 0.987 81 E CA 1.675 58.197 56.400 0.202 0.000 0.799 81 E CB -0.245 29.611 29.700 0.260 0.000 0.752 81 E HN 0.259 nan 8.360 nan 0.000 0.449 82 A N -0.214 122.789 122.820 0.305 0.000 1.908 82 A HA -0.217 4.112 4.320 0.015 0.000 0.218 82 A C 2.282 179.992 177.584 0.210 0.000 1.181 82 A CA 1.777 53.951 52.037 0.229 0.000 0.627 82 A CB -1.091 18.049 19.000 0.234 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.445 83 Y N 0.078 120.428 120.300 0.084 0.000 2.293 83 Y HA -0.091 4.467 4.550 0.012 0.000 0.291 83 Y C 2.459 178.398 175.900 0.064 0.000 1.137 83 Y CA 1.511 59.651 58.100 0.066 0.000 1.202 83 Y CB -0.415 38.078 38.460 0.055 0.000 0.990 83 Y HN 0.299 nan 8.280 nan 0.000 0.537 84 R N 0.078 120.593 120.500 0.025 0.000 2.080 84 R HA -0.176 4.173 4.340 0.015 0.000 0.236 84 R C 2.373 178.636 176.300 -0.061 0.000 1.137 84 R CA 1.757 57.830 56.100 -0.045 0.000 0.943 84 R CB -0.045 30.279 30.300 0.039 0.000 0.846 84 R HN 0.287 nan 8.270 nan 0.000 0.431 85 R N 0.143 120.643 120.500 0.000 0.000 2.091 85 R HA -0.155 4.195 4.340 0.015 0.000 0.238 85 R C 2.332 178.622 176.300 -0.018 0.000 1.136 85 R CA 1.314 57.411 56.100 -0.004 0.000 0.959 85 R CB -0.783 29.525 30.300 0.012 0.000 0.856 85 R HN 0.263 nan 8.270 nan 0.000 0.437 86 I N 1.355 121.916 120.570 -0.015 0.000 2.208 86 I HA -0.263 3.916 4.170 0.015 0.000 0.245 86 I C 2.437 178.519 176.117 -0.059 0.000 1.097 86 I CA 1.266 62.577 61.300 0.019 0.000 1.363 86 I CB -0.295 37.761 38.000 0.092 0.000 1.051 86 I HN 0.032 nan 8.210 nan 0.000 0.413 87 L N -0.165 120.912 121.223 -0.243 0.000 2.046 87 L HA -0.214 4.135 4.340 0.015 0.000 0.208 87 L C 2.762 179.552 176.870 -0.132 0.000 1.077 87 L CA 1.355 56.055 54.840 -0.234 0.000 0.747 87 L CB -0.898 40.967 42.059 -0.323 0.000 0.896 87 L HN 0.248 nan 8.230 nan 0.000 0.432 88 A N -0.177 122.582 122.820 -0.102 0.000 1.917 88 A HA -0.277 4.052 4.320 0.015 0.000 0.219 88 A C 2.312 179.852 177.584 -0.073 0.000 1.182 88 A CA 1.905 53.900 52.037 -0.070 0.000 0.633 88 A CB -0.487 18.486 19.000 -0.044 0.000 0.819 88 A HN 0.303 nan 8.150 nan 0.000 0.448 89 K N -1.473 118.893 120.400 -0.057 0.000 2.525 89 K HA 0.125 4.455 4.320 0.015 0.000 0.192 89 K C 0.933 177.392 176.600 -0.234 0.000 1.029 89 K CA 0.607 56.853 56.287 -0.069 0.000 1.029 89 K CB -0.302 32.226 32.500 0.047 0.000 0.814 89 K HN 0.758 nan 8.250 nan 0.000 0.503 90 G N 0.220 108.877 108.800 -0.240 0.000 2.144 90 G HA2 -0.238 3.731 3.960 0.015 0.000 0.218 90 G HA3 -0.238 3.731 3.960 0.015 0.000 0.218 90 G C -0.549 174.077 174.900 -0.455 0.000 0.988 90 G CA -0.187 44.698 45.100 -0.358 0.000 0.659 90 G HN 0.199 nan 8.290 nan 0.000 0.522 91 Y N 0.635 120.914 120.300 -0.034 0.000 2.468 91 Y HA 0.683 5.236 4.550 0.006 0.000 0.342 91 Y C 0.567 176.458 175.900 -0.014 0.000 1.021 91 Y CA -0.808 57.288 58.100 -0.008 0.000 1.079 91 Y CB 1.743 40.212 38.460 0.014 0.000 1.226 91 Y HN 0.351 nan 8.280 nan 0.000 0.460 92 K N 1.047 121.593 120.400 0.244 0.000 2.444 92 K HA 0.657 4.986 4.320 0.015 0.000 0.252 92 K C -1.524 175.246 176.600 0.283 0.000 0.993 92 K CA -1.246 55.191 56.287 0.249 0.000 0.847 92 K CB 2.035 34.647 32.500 0.187 0.000 1.340 92 K HN 0.495 nan 8.250 nan 0.000 0.446 93 L N 1.994 123.426 121.223 0.348 0.000 2.499 93 L HA 0.143 4.492 4.340 0.015 0.000 0.273 93 L C 0.921 177.859 176.870 0.113 0.000 1.195 93 L CA 0.995 55.938 54.840 0.171 0.000 0.882 93 L CB 0.802 42.886 42.059 0.042 0.000 1.133 93 L HN 0.937 nan 8.230 nan 0.000 0.483 94 G N 4.466 113.311 108.800 0.075 0.000 2.610 94 G HA2 0.032 4.002 3.960 0.015 0.000 0.215 94 G HA3 0.032 4.002 3.960 0.015 0.000 0.215 94 G C 0.150 175.067 174.900 0.029 0.000 1.243 94 G CA 0.582 45.713 45.100 0.051 0.000 0.847 94 G HN 0.838 nan 8.290 nan 0.000 0.560 95 N N -1.516 117.194 118.700 0.015 0.000 2.823 95 N HA 0.449 5.198 4.740 0.015 0.000 0.251 95 N C -2.032 173.475 175.510 -0.006 0.000 1.392 95 N CA -0.703 52.348 53.050 0.001 0.000 0.864 95 N CB 2.268 40.754 38.487 -0.002 0.000 1.481 95 N HN 0.341 nan 8.380 nan 0.000 0.508 96 L N 0.089 121.303 121.223 -0.015 0.000 2.381 96 L HA 0.702 5.051 4.340 0.015 0.000 0.268 96 L C -1.583 175.278 176.870 -0.015 0.000 0.997 96 L CA -0.242 54.587 54.840 -0.019 0.000 0.818 96 L CB 1.917 43.955 42.059 -0.035 0.000 1.310 96 L HN 0.722 nan 8.230 nan 0.000 0.416 97 D N 3.719 124.113 120.400 -0.010 0.000 2.896 97 D HA 0.559 5.208 4.640 0.015 0.000 0.241 97 D C -1.388 174.909 176.300 -0.006 0.000 1.188 97 D CA -0.023 53.974 54.000 -0.005 0.000 0.879 97 D CB 1.832 42.634 40.800 0.003 0.000 1.553 97 D HN 0.552 nan 8.370 nan 0.000 0.515 98 I N 1.835 122.400 120.570 -0.009 0.000 2.545 98 I HA 0.340 4.519 4.170 0.015 0.000 0.292 98 I C -0.388 175.727 176.117 -0.003 0.000 1.040 98 I CA -0.577 60.715 61.300 -0.012 0.000 1.068 98 I CB 2.502 40.487 38.000 -0.025 0.000 1.251 98 I HN 0.193 nan 8.210 nan 0.000 0.424 99 T N 6.541 121.098 114.554 0.005 0.000 2.864 99 T HA 0.533 4.892 4.350 0.015 0.000 0.310 99 T C -0.128 174.575 174.700 0.004 0.000 1.040 99 T CA -0.338 61.769 62.100 0.012 0.000 0.977 99 T CB 0.517 69.404 68.868 0.031 0.000 0.976 99 T HN 0.226 nan 8.240 nan 0.000 0.459 100 I N 3.613 124.177 120.570 -0.009 0.000 2.496 100 I HA 0.327 4.506 4.170 0.015 0.000 0.285 100 I C -0.055 176.055 176.117 -0.012 0.000 1.080 100 I CA -0.312 60.975 61.300 -0.022 0.000 1.404 100 I CB 0.682 38.666 38.000 -0.027 0.000 1.403 100 I HN 0.500 nan 8.210 nan 0.000 0.539 101 I N 6.502 127.061 120.570 -0.017 0.000 2.390 101 I HA 0.621 4.801 4.170 0.015 0.000 0.283 101 I C -0.205 175.893 176.117 -0.032 0.000 1.016 101 I CA -0.018 61.271 61.300 -0.018 0.000 1.151 101 I CB 1.228 39.224 38.000 -0.006 0.000 1.293 101 I HN 0.659 nan 8.210 nan 0.000 0.458 102 A N 4.365 127.173 122.820 -0.020 0.000 2.513 102 A HA 0.474 4.803 4.320 0.015 0.000 0.296 102 A C 0.019 177.612 177.584 0.016 0.000 1.052 102 A CA -0.486 51.553 52.037 0.003 0.000 0.714 102 A CB 1.867 20.868 19.000 0.001 0.000 1.279 102 A HN 0.545 nan 8.150 nan 0.000 0.397 103 Q N 0.962 120.789 119.800 0.045 0.000 2.119 103 Q HA 0.373 4.722 4.340 0.015 0.000 0.201 103 Q C 0.502 176.535 176.000 0.055 0.000 0.972 103 Q CA 2.221 58.053 55.803 0.049 0.000 0.847 103 Q CB 0.104 28.884 28.738 0.069 0.000 0.903 103 Q HN 1.710 nan 8.270 nan 0.000 0.433 104 A N -0.765 122.090 122.820 0.059 0.000 2.597 104 A HA 0.583 4.912 4.320 0.015 0.000 0.292 104 A C -2.779 174.674 177.584 -0.217 0.000 1.057 104 A CA -1.117 50.926 52.037 0.010 0.000 0.674 104 A CB 0.623 19.696 19.000 0.122 0.000 1.278 104 A HN 0.080 nan 8.150 nan 0.000 0.416 105 P HA 0.358 nan 4.420 nan 0.000 0.289 105 P C -0.322 176.967 177.300 -0.019 0.000 1.299 105 P CA -0.241 62.794 63.100 -0.108 0.000 0.766 105 P CB 0.547 32.182 31.700 -0.109 0.000 1.226 109 P HA -0.129 nan 4.420 nan 0.000 0.218 109 P C 0.687 177.729 177.300 -0.430 0.000 1.146 109 P CA 1.469 64.331 63.100 -0.397 0.000 0.813 109 P CB -0.282 31.063 31.700 -0.592 0.000 0.778 110 H N -2.123 116.941 119.070 -0.010 0.000 2.551 110 H HA 0.247 4.812 4.556 0.015 0.000 0.271 110 H C 1.988 177.307 175.328 -0.015 0.000 0.984 110 H CA 0.066 56.106 56.048 -0.013 0.000 1.164 110 H CB -0.053 29.699 29.762 -0.017 0.000 1.437 110 H HN 0.205 nan 8.280 nan 0.000 0.550 111 I N 1.446 122.042 120.570 0.043 0.000 2.315 111 I HA -0.133 4.046 4.170 0.015 0.000 0.248 111 I C -0.521 175.607 176.117 0.018 0.000 1.117 111 I CA 0.785 62.101 61.300 0.027 0.000 1.404 111 I CB -0.945 37.059 38.000 0.006 0.000 1.071 111 I HN 0.132 nan 8.210 nan 0.000 0.419 112 P HA -0.151 nan 4.420 nan 0.000 0.217 112 P C 0.804 178.114 177.300 0.017 0.000 1.150 112 P CA 1.043 64.148 63.100 0.009 0.000 0.832 112 P CB 0.020 31.721 31.700 0.001 0.000 0.787 116 V N 2.434 122.353 119.914 0.008 0.000 2.287 116 V HA -0.297 3.833 4.120 0.015 0.000 0.248 116 V C 1.576 177.668 176.094 -0.004 0.000 1.053 116 V CA 2.600 64.903 62.300 0.006 0.000 1.027 116 V CB -0.664 31.163 31.823 0.007 0.000 0.646 116 V HN 0.361 nan 8.190 nan 0.000 0.447 117 N N -0.090 118.605 118.700 -0.008 0.000 2.166 117 N HA -0.127 4.622 4.740 0.015 0.000 0.186 117 N C 1.832 177.327 175.510 -0.025 0.000 1.019 117 N CA 1.116 54.157 53.050 -0.015 0.000 0.856 117 N CB -0.181 38.294 38.487 -0.019 0.000 0.993 117 N HN 0.379 nan 8.380 nan 0.000 0.426 118 L N 0.564 121.769 121.223 -0.030 0.000 2.072 118 L HA -0.014 4.335 4.340 0.015 0.000 0.205 118 L C 2.552 179.388 176.870 -0.058 0.000 1.079 118 L CA 0.597 55.407 54.840 -0.050 0.000 0.752 118 L CB -0.416 41.614 42.059 -0.049 0.000 0.906 118 L HN 0.195 nan 8.230 nan 0.000 0.436 119 A N -0.369 122.433 122.820 -0.031 0.000 1.972 119 A HA -0.238 4.091 4.320 0.015 0.000 0.219 119 A C 2.157 179.727 177.584 -0.023 0.000 1.169 119 A CA 1.687 53.712 52.037 -0.020 0.000 0.635 119 A CB -0.375 18.636 19.000 0.017 0.000 0.810 119 A HN 0.419 nan 8.150 nan 0.000 0.446 120 E N -0.198 119.990 120.200 -0.019 0.000 2.028 120 E HA -0.181 4.178 4.350 0.015 0.000 0.191 120 E C 1.465 178.059 176.600 -0.009 0.000 0.988 120 E CA 1.239 57.633 56.400 -0.011 0.000 0.799 120 E CB -0.070 29.625 29.700 -0.008 0.000 0.755 120 E HN 0.499 nan 8.360 nan 0.000 0.447 121 D N 0.153 120.538 120.400 -0.026 0.000 2.123 121 D HA -0.147 4.503 4.640 0.015 0.000 0.196 121 D C 1.424 177.684 176.300 -0.066 0.000 0.992 121 D CA 1.022 55.007 54.000 -0.026 0.000 0.833 121 D CB 0.019 40.797 40.800 -0.038 0.000 0.954 121 D HN 0.212 nan 8.370 nan 0.000 0.455 122 L N 0.239 121.353 121.223 -0.182 0.000 2.653 122 L HA 0.154 4.503 4.340 0.015 0.000 0.231 122 L C -0.181 176.595 176.870 -0.156 0.000 1.153 122 L CA -0.100 54.456 54.840 -0.473 0.000 0.933 122 L CB -0.327 41.374 42.059 -0.597 0.000 1.175 122 L HN -0.070 nan 8.230 nan 0.000 0.473 123 Q N 0.160 119.962 119.800 0.005 0.000 2.437 123 Q HA -0.224 4.125 4.340 0.015 0.000 0.354 123 Q C -0.121 175.919 176.000 0.067 0.000 1.402 123 Q CA 0.570 56.416 55.803 0.073 0.000 1.020 123 Q CB -2.008 26.825 28.738 0.158 0.000 1.220 123 Q HN 0.716 nan 8.270 nan 0.000 0.368 124 C N -3.475 115.843 119.300 0.030 0.000 3.336 124 C HA 0.723 5.192 4.460 0.015 0.000 0.352 124 C C 0.461 175.496 174.990 0.074 0.000 1.567 124 C CA -1.231 57.821 59.018 0.056 0.000 1.328 124 C CB 1.616 29.382 27.740 0.044 0.000 1.922 124 C HN 0.570 nan 8.230 nan 0.000 0.439 128 D N 0.501 120.886 120.400 -0.025 0.000 2.349 128 D HA 0.157 4.806 4.640 0.015 0.000 0.214 128 D C 0.446 176.737 176.300 -0.014 0.000 1.063 128 D CA 0.298 54.291 54.000 -0.012 0.000 0.847 128 D CB 1.297 42.104 40.800 0.012 0.000 0.933 128 D HN 0.231 nan 8.370 nan 0.000 0.513 129 I N 1.082 121.644 120.570 -0.013 0.000 2.418 129 I HA 0.298 4.477 4.170 0.015 0.000 0.287 129 I C -0.197 175.911 176.117 -0.015 0.000 1.008 129 I CA -0.712 60.578 61.300 -0.016 0.000 1.104 129 I CB 1.302 39.294 38.000 -0.013 0.000 1.264 129 I HN -0.256 nan 8.210 nan 0.000 0.438 130 N N 4.693 123.383 118.700 -0.016 0.000 2.314 130 N HA 0.710 5.459 4.740 0.015 0.000 0.304 130 N C -1.484 174.019 175.510 -0.012 0.000 1.073 130 N CA -0.381 52.661 53.050 -0.013 0.000 0.822 130 N CB 2.121 40.601 38.487 -0.011 0.000 1.280 130 N HN 0.288 nan 8.380 nan 0.000 0.489 131 V N 2.527 122.435 119.914 -0.009 0.000 2.638 131 V HA 0.523 4.652 4.120 0.015 0.000 0.306 131 V C -0.733 175.358 176.094 -0.005 0.000 1.052 131 V CA -0.737 61.558 62.300 -0.008 0.000 0.885 131 V CB 1.627 33.446 31.823 -0.008 0.000 0.999 131 V HN 0.703 nan 8.190 nan 0.000 0.424 132 K N 2.913 123.310 120.400 -0.004 0.000 2.400 132 K HA 0.989 5.319 4.320 0.015 0.000 0.246 132 K C -0.788 175.811 176.600 -0.001 0.000 0.995 132 K CA -0.787 55.498 56.287 -0.002 0.000 0.840 132 K CB 2.586 35.086 32.500 -0.000 0.000 1.293 132 K HN 0.793 nan 8.250 nan 0.000 0.445 133 A N 0.454 123.273 122.820 -0.001 0.000 2.435 133 A HA 0.796 5.126 4.320 0.015 0.000 0.304 133 A C -1.097 176.486 177.584 -0.001 0.000 1.064 133 A CA -0.641 51.395 52.037 -0.001 0.000 0.727 133 A CB 2.101 21.102 19.000 0.001 0.000 1.284 133 A HN 0.543 nan 8.150 nan 0.000 0.415 134 T N -0.174 114.379 114.554 -0.002 0.000 2.889 134 T HA 0.631 4.990 4.350 0.015 0.000 0.315 134 T C -0.461 174.235 174.700 -0.007 0.000 1.291 134 T CA -0.062 62.036 62.100 -0.003 0.000 1.028 134 T CB 1.751 70.619 68.868 -0.001 0.000 1.235 134 T HN 0.846 nan 8.240 nan 0.000 0.491 135 T N 0.583 115.133 114.554 -0.007 0.000 2.923 135 T HA 0.542 4.901 4.350 0.015 0.000 0.281 135 T C 0.584 175.272 174.700 -0.020 0.000 0.995 135 T CA -0.132 61.962 62.100 -0.010 0.000 0.985 135 T CB 1.333 70.200 68.868 -0.002 0.000 1.114 135 T HN 0.607 nan 8.240 nan 0.000 0.548 136 T N 1.737 116.273 114.554 -0.030 0.000 3.182 136 T HA 0.166 4.525 4.350 0.015 0.000 0.277 136 T C -0.294 174.388 174.700 -0.031 0.000 1.013 136 T CA -0.197 61.876 62.100 -0.044 0.000 0.900 136 T CB -0.249 68.567 68.868 -0.087 0.000 1.098 136 T HN 0.730 nan 8.240 nan 0.000 0.543 137 E N 1.356 121.546 120.200 -0.016 0.000 2.539 137 E HA -0.262 4.097 4.350 0.015 0.000 0.253 137 E C 0.400 176.997 176.600 -0.005 0.000 1.145 137 E CA 0.825 57.220 56.400 -0.007 0.000 0.738 137 E CB -1.961 27.734 29.700 -0.007 0.000 1.308 137 E HN 0.810 nan 8.360 nan 0.000 0.409 138 Q N -2.635 117.162 119.800 -0.005 0.000 2.424 138 Q HA -0.217 4.132 4.340 0.015 0.000 0.234 138 Q C 0.133 176.132 176.000 -0.003 0.000 0.748 138 Q CA 1.265 57.070 55.803 0.003 0.000 1.286 138 Q CB -1.188 27.558 28.738 0.013 0.000 1.494 138 Q HN 0.461 nan 8.270 nan 0.000 0.683 139 L N 0.015 121.226 121.223 -0.020 0.000 2.379 139 L HA 0.642 4.991 4.340 0.015 0.000 0.269 139 L C 1.366 178.203 176.870 -0.054 0.000 1.084 139 L CA 0.442 55.268 54.840 -0.023 0.000 0.802 139 L CB 0.932 42.977 42.059 -0.022 0.000 1.175 139 L HN 0.320 nan 8.230 nan 0.000 0.448 140 G N 1.410 110.193 108.800 -0.028 0.000 2.692 140 G HA2 -0.360 3.609 3.960 0.015 0.000 0.248 140 G HA3 -0.360 3.609 3.960 0.015 0.000 0.248 140 G C 0.100 174.980 174.900 -0.034 0.000 1.340 140 G CA 0.536 45.613 45.100 -0.038 0.000 0.896 140 G HN 0.846 nan 8.290 nan 0.000 0.570 141 F N -0.663 119.320 119.950 0.055 0.000 2.325 141 F HA 0.107 4.643 4.527 0.015 0.000 0.299 141 F C 2.661 178.508 175.800 0.078 0.000 1.090 141 F CA 1.905 59.944 58.000 0.064 0.000 1.392 141 F CB -1.226 37.808 39.000 0.057 0.000 1.053 141 F HN 0.725 nan 8.300 nan 0.000 0.521 142 T N -2.231 111.927 114.554 -0.660 0.000 2.857 142 T HA 0.097 4.456 4.350 0.015 0.000 0.266 142 T C 2.222 176.887 174.700 -0.058 0.000 1.048 142 T CA 0.896 62.837 62.100 -0.265 0.000 1.139 142 T CB -1.261 67.393 68.868 -0.356 0.000 0.874 142 T HN 0.375 nan 8.240 nan 0.000 0.455 143 G N 1.001 109.747 108.800 -0.091 0.000 2.422 143 G HA2 -0.117 3.852 3.960 0.015 0.000 0.218 143 G HA3 -0.117 3.852 3.960 0.015 0.000 0.218 143 G C 1.759 176.682 174.900 0.038 0.000 1.140 143 G CA 0.118 45.208 45.100 -0.018 0.000 0.775 143 G HN 0.441 nan 8.290 nan 0.000 0.545 144 R N 0.097 120.635 120.500 0.062 0.000 2.323 144 R HA 0.200 4.549 4.340 0.015 0.000 0.198 144 R C 1.712 178.098 176.300 0.144 0.000 0.988 144 R CA 0.723 56.883 56.100 0.100 0.000 1.041 144 R CB -0.334 30.041 30.300 0.126 0.000 0.926 144 R HN 0.324 nan 8.270 nan 0.000 0.476 145 G N 0.743 109.653 108.800 0.183 0.000 2.249 145 G HA2 -0.320 3.649 3.960 0.015 0.000 0.273 145 G HA3 -0.320 3.649 3.960 0.015 0.000 0.273 145 G C 0.274 175.438 174.900 0.441 0.000 1.036 145 G CA 0.783 46.059 45.100 0.293 0.000 0.824 145 G HN 0.606 nan 8.290 nan 0.000 0.504 146 E N -0.740 119.716 120.200 0.427 0.000 2.400 146 E HA 0.409 4.769 4.350 0.015 0.000 0.195 146 E C 1.362 178.199 176.600 0.394 0.000 1.012 146 E CA 0.373 57.028 56.400 0.424 0.000 0.875 146 E CB 0.724 30.601 29.700 0.295 0.000 0.859 146 E HN 0.904 nan 8.360 nan 0.000 0.498 147 G N 0.788 109.772 108.800 0.306 0.000 2.550 147 G HA2 0.539 4.508 3.960 0.015 0.000 0.293 147 G HA3 0.539 4.508 3.960 0.015 0.000 0.293 147 G C -1.690 173.134 174.900 -0.127 0.000 1.402 147 G CA -0.926 44.079 45.100 -0.158 0.000 0.784 147 G HN 0.004 nan 8.290 nan 0.000 0.482 148 I N 0.484 120.902 120.570 -0.253 0.000 2.569 148 I HA 0.676 4.855 4.170 0.015 0.000 0.296 148 I C 0.355 176.442 176.117 -0.051 0.000 1.028 148 I CA -0.906 60.319 61.300 -0.126 0.000 1.082 148 I CB 2.157 40.039 38.000 -0.197 0.000 1.264 148 I HN 0.750 nan 8.210 nan 0.000 0.429 149 A N 4.394 127.195 122.820 -0.031 0.000 2.354 149 A HA 0.832 5.161 4.320 0.015 0.000 0.321 149 A C -1.320 176.188 177.584 -0.127 0.000 1.125 149 A CA -0.490 51.488 52.037 -0.098 0.000 0.799 149 A CB 1.856 20.890 19.000 0.056 0.000 1.293 149 A HN 0.802 nan 8.150 nan 0.000 0.452 150 C N 0.327 119.479 119.300 -0.248 0.000 2.782 150 C HA 0.761 5.230 4.460 0.015 0.000 0.328 150 C C -0.862 174.058 174.990 -0.117 0.000 1.145 150 C CA -0.281 58.650 59.018 -0.145 0.000 1.358 150 C CB 1.017 28.669 27.740 -0.146 0.000 1.841 150 C HN 1.032 nan 8.230 nan 0.000 0.477 151 E N 2.666 122.881 120.200 0.026 0.000 2.222 151 E HA 0.796 5.155 4.350 0.015 0.000 0.267 151 E C -0.890 175.708 176.600 -0.003 0.000 0.884 151 E CA -0.288 56.172 56.400 0.100 0.000 0.764 151 E CB 1.839 31.687 29.700 0.246 0.000 1.169 151 E HN 1.003 nan 8.360 nan 0.000 0.413 152 A N 3.019 125.783 122.820 -0.093 0.000 2.435 152 A HA 0.759 5.088 4.320 0.015 0.000 0.304 152 A C -1.508 176.032 177.584 -0.073 0.000 1.064 152 A CA -0.635 51.357 52.037 -0.074 0.000 0.727 152 A CB 2.015 20.967 19.000 -0.080 0.000 1.284 152 A HN 0.438 nan 8.150 nan 0.000 0.415 153 V N 1.185 121.095 119.914 -0.006 0.000 2.841 153 V HA 0.756 4.885 4.120 0.015 0.000 0.310 153 V C -1.034 175.069 176.094 0.014 0.000 1.090 153 V CA -0.377 61.944 62.300 0.035 0.000 0.930 153 V CB 1.994 33.863 31.823 0.077 0.000 1.014 153 V HN 1.080 nan 8.190 nan 0.000 0.425 154 V N 5.448 125.372 119.914 0.016 0.000 3.087 154 V HA 0.688 4.817 4.120 0.015 0.000 0.306 154 V C -1.771 174.324 176.094 0.002 0.000 1.187 154 V CA -0.609 61.694 62.300 0.004 0.000 0.999 154 V CB 2.352 34.173 31.823 -0.003 0.000 1.049 154 V HN 0.716 nan 8.190 nan 0.000 0.431 155 L N 4.886 126.110 121.223 0.000 0.000 2.356 155 L HA 0.653 5.002 4.340 0.015 0.000 0.277 155 L C -0.835 176.035 176.870 0.001 0.000 0.996 155 L CA 0.015 54.852 54.840 -0.005 0.000 0.822 155 L CB 1.642 43.703 42.059 0.005 0.000 1.256 155 L HN 0.560 nan 8.230 nan 0.000 0.413 156 L N 5.133 126.336 121.223 -0.033 0.000 2.322 156 L HA 0.695 5.044 4.340 0.015 0.000 0.279 156 L C -0.297 176.588 176.870 0.024 0.000 1.036 156 L CA -1.085 53.746 54.840 -0.014 0.000 0.807 156 L CB 1.794 43.761 42.059 -0.153 0.000 1.226 156 L HN 0.432 nan 8.230 nan 0.000 0.433 157 V N -0.655 119.332 119.914 0.122 0.000 2.630 157 V HA 0.453 4.583 4.120 0.015 0.000 0.305 157 V C -0.069 176.199 176.094 0.290 0.000 1.046 157 V CA -0.912 61.482 62.300 0.157 0.000 0.934 157 V CB 1.704 33.592 31.823 0.110 0.000 1.003 157 V HN 0.750 nan 8.190 nan 0.000 0.451 158 N N 2.271 121.139 118.700 0.280 0.000 2.470 158 N HA 0.271 5.020 4.740 0.015 0.000 0.268 158 N C -0.130 175.421 175.510 0.067 0.000 1.136 158 N CA 0.015 53.188 53.050 0.205 0.000 0.961 158 N CB 1.413 39.986 38.487 0.143 0.000 1.067 158 N HN 0.720 nan 8.380 nan 0.000 0.468 159 V N 0.000 119.912 119.914 -0.003 0.000 2.409 159 V HA 0.000 4.129 4.120 0.015 0.000 0.244 159 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 159 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556