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 3f0d_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 D N 1.741 122.041 120.400 -0.167 0.000 2.631 2 D HA 0.303 4.944 4.640 0.002 0.000 0.227 2 D C -0.895 175.372 176.300 -0.055 0.000 1.146 2 D CA 0.022 53.995 54.000 -0.045 0.000 1.009 2 D CB -0.399 40.392 40.800 -0.015 0.000 1.057 2 D HN -0.041 nan 8.370 nan 0.000 0.509 3 F N 1.886 121.888 119.950 0.087 0.000 2.418 3 F HA 0.418 4.946 4.527 0.003 0.000 0.341 3 F C 1.277 177.115 175.800 0.065 0.000 1.120 3 F CA -0.100 57.947 58.000 0.078 0.000 1.232 3 F CB 0.756 39.783 39.000 0.045 0.000 1.175 3 F HN -0.087 nan 8.300 nan 0.000 0.569 4 R N 3.291 123.921 120.500 0.216 0.000 2.725 4 R HA 0.600 4.941 4.340 0.002 0.000 0.277 4 R C -0.950 175.376 176.300 0.043 0.000 0.987 4 R CA -0.866 55.281 56.100 0.078 0.000 0.901 4 R CB 2.096 32.358 30.300 -0.064 0.000 1.207 4 R HN 0.789 nan 8.270 nan 0.000 0.463 5 I N -2.186 118.394 120.570 0.018 0.000 2.648 5 I HA 0.926 5.097 4.170 0.002 0.000 0.304 5 I C -0.096 176.012 176.117 -0.016 0.000 1.009 5 I CA -0.885 60.417 61.300 0.005 0.000 1.114 5 I CB 2.577 40.583 38.000 0.011 0.000 1.293 5 I HN 0.551 nan 8.210 nan 0.000 0.449 6 G N 3.363 112.155 108.800 -0.013 0.000 2.660 6 G HA2 0.630 4.591 3.960 0.002 0.000 0.294 6 G HA3 0.630 4.591 3.960 0.002 0.000 0.294 6 G C -1.811 173.095 174.900 0.011 0.000 1.369 6 G CA -0.648 44.449 45.100 -0.006 0.000 0.912 6 G HN 0.857 nan 8.290 nan 0.000 0.479 7 Q N -0.492 119.324 119.800 0.027 0.000 2.372 7 Q HA 0.777 5.118 4.340 0.002 0.000 0.273 7 Q C -0.394 175.647 176.000 0.069 0.000 1.078 7 Q CA -0.921 54.908 55.803 0.043 0.000 0.806 7 Q CB 2.160 30.922 28.738 0.039 0.000 1.332 7 Q HN 0.977 nan 8.270 nan 0.000 0.435 8 G N 0.820 109.672 108.800 0.087 0.000 2.571 8 G HA2 0.587 4.549 3.960 0.002 0.000 0.304 8 G HA3 0.587 4.549 3.960 0.002 0.000 0.304 8 G C -2.272 172.738 174.900 0.183 0.000 1.314 8 G CA -0.868 44.306 45.100 0.123 0.000 0.975 8 G HN 0.606 nan 8.290 nan 0.000 0.485 9 Y N 0.923 121.255 120.300 0.053 0.000 2.457 9 Y HA 0.632 5.183 4.550 0.002 0.000 0.343 9 Y C -1.651 174.286 175.900 0.062 0.000 0.994 9 Y CA -0.838 57.293 58.100 0.050 0.000 1.031 9 Y CB 2.748 41.231 38.460 0.039 0.000 1.246 9 Y HN 0.629 nan 8.280 nan 0.000 0.449 10 D N 3.316 123.363 120.400 -0.588 0.000 2.655 10 D HA 0.574 5.215 4.640 0.002 0.000 0.229 10 D C -2.050 173.865 176.300 -0.643 0.000 1.229 10 D CA -0.263 53.435 54.000 -0.503 0.000 0.807 10 D CB 2.648 43.399 40.800 -0.082 0.000 1.514 10 D HN 0.529 nan 8.370 nan 0.000 0.444 11 V N 3.174 122.781 119.914 -0.511 0.000 2.932 11 V HA 0.579 4.700 4.120 0.002 0.000 0.307 11 V C -1.735 174.147 176.094 -0.355 0.000 1.147 11 V CA -0.294 61.825 62.300 -0.303 0.000 0.951 11 V CB 2.054 33.765 31.823 -0.188 0.000 1.031 11 V HN 0.722 nan 8.190 nan 0.000 0.426 12 H N 3.515 122.567 119.070 -0.030 0.000 2.895 12 H HA 0.442 5.000 4.556 0.002 0.000 0.373 12 H C -0.995 174.334 175.328 0.001 0.000 1.174 12 H CA -0.657 55.387 56.048 -0.008 0.000 1.144 12 H CB 2.337 32.099 29.762 0.000 0.000 1.793 12 H HN 0.664 nan 8.280 nan 0.000 0.551 13 Q N 1.387 121.266 119.800 0.131 0.000 2.352 13 Q HA 0.252 4.594 4.340 0.002 0.000 0.260 13 Q C -0.228 175.828 176.000 0.094 0.000 0.976 13 Q CA -0.275 55.578 55.803 0.084 0.000 0.881 13 Q CB 1.239 30.007 28.738 0.051 0.000 1.235 13 Q HN 0.267 nan 8.270 nan 0.000 0.419 14 L N 3.317 124.595 121.223 0.091 0.000 2.265 14 L HA 0.405 4.747 4.340 0.002 0.000 0.288 14 L C -0.288 176.625 176.870 0.072 0.000 1.058 14 L CA -0.604 54.294 54.840 0.097 0.000 0.809 14 L CB 0.908 43.053 42.059 0.143 0.000 1.179 14 L HN 0.414 nan 8.230 nan 0.000 0.429 15 V N 2.237 122.183 119.914 0.053 0.000 3.078 15 V HA 0.734 4.855 4.120 0.002 0.000 0.311 15 V C -2.698 173.400 176.094 0.008 0.000 1.138 15 V CA -2.230 60.086 62.300 0.027 0.000 1.007 15 V CB 2.009 33.847 31.823 0.025 0.000 1.045 15 V HN 0.465 nan 8.190 nan 0.000 0.432 16 P HA 0.370 nan 4.420 nan 0.000 0.277 16 P C 0.117 177.407 177.300 -0.016 0.000 1.240 16 P CA 0.133 63.219 63.100 -0.024 0.000 0.798 16 P CB 1.409 33.093 31.700 -0.027 0.000 0.979 17 G N 2.211 110.998 108.800 -0.021 0.000 4.804 17 G HA2 0.145 4.107 3.960 0.002 0.000 0.310 17 G HA3 0.145 4.107 3.960 0.002 0.000 0.310 17 G C 0.338 175.226 174.900 -0.020 0.000 1.389 17 G CA -0.429 44.653 45.100 -0.030 0.000 1.106 17 G HN 0.292 nan 8.290 nan 0.000 0.595 18 R N 0.987 121.480 120.500 -0.013 0.000 2.784 18 R HA 0.161 4.502 4.340 0.002 0.000 0.266 18 R C -2.257 174.037 176.300 -0.009 0.000 1.044 18 R CA -0.986 55.106 56.100 -0.013 0.000 1.151 18 R CB 0.298 30.589 30.300 -0.014 0.000 1.037 18 R HN 0.212 nan 8.270 nan 0.000 0.478 19 P HA 0.020 nan 4.420 nan 0.000 0.275 19 P C -0.738 176.551 177.300 -0.018 0.000 1.227 19 P CA -0.365 62.725 63.100 -0.016 0.000 0.781 19 P CB 0.602 32.285 31.700 -0.029 0.000 0.906 20 L N 4.883 126.103 121.223 -0.004 0.000 2.261 20 L HA 0.372 4.714 4.340 0.002 0.000 0.289 20 L C -0.489 176.337 176.870 -0.073 0.000 1.059 20 L CA -0.107 54.719 54.840 -0.022 0.000 0.816 20 L CB -0.592 41.477 42.059 0.017 0.000 1.191 20 L HN 0.233 nan 8.230 nan 0.000 0.431 21 I N 6.803 127.318 120.570 -0.091 0.000 2.410 21 I HA 0.434 4.605 4.170 0.002 0.000 0.286 21 I C -0.667 175.377 176.117 -0.122 0.000 1.009 21 I CA -0.342 60.895 61.300 -0.105 0.000 1.111 21 I CB 1.420 39.361 38.000 -0.098 0.000 1.262 21 I HN 0.467 nan 8.210 nan 0.000 0.443 22 I N 4.813 125.313 120.570 -0.116 0.000 2.534 22 I HA 0.394 4.565 4.170 0.002 0.000 0.288 22 I C 0.827 176.895 176.117 -0.082 0.000 1.077 22 I CA -0.596 60.640 61.300 -0.107 0.000 1.051 22 I CB 2.041 39.980 38.000 -0.101 0.000 1.234 22 I HN 0.828 nan 8.210 nan 0.000 0.425 23 G N 4.007 112.762 108.800 -0.074 0.000 2.225 23 G HA2 -0.146 3.816 3.960 0.002 0.000 0.267 23 G HA3 -0.146 3.816 3.960 0.002 0.000 0.267 23 G C 1.019 175.892 174.900 -0.045 0.000 1.024 23 G CA 0.664 45.734 45.100 -0.049 0.000 0.784 23 G HN 1.644 nan 8.290 nan 0.000 0.507 24 G N -3.164 105.600 108.800 -0.059 0.000 2.184 24 G HA2 -0.060 3.901 3.960 0.002 0.000 0.264 24 G HA3 -0.060 3.901 3.960 0.002 0.000 0.264 24 G C 0.405 175.276 174.900 -0.048 0.000 0.975 24 G CA 0.695 45.765 45.100 -0.051 0.000 0.642 24 G HN 1.699 nan 8.290 nan 0.000 0.536 25 V N 1.556 121.437 119.914 -0.055 0.000 2.394 25 V HA 0.541 4.662 4.120 0.002 0.000 0.282 25 V C 0.712 176.748 176.094 -0.097 0.000 1.031 25 V CA -0.152 62.115 62.300 -0.056 0.000 0.881 25 V CB 1.613 33.415 31.823 -0.035 0.000 0.982 25 V HN 0.243 nan 8.190 nan 0.000 0.451 26 T N 6.968 121.473 114.554 -0.082 0.000 2.761 26 T HA 0.514 4.865 4.350 0.002 0.000 0.296 26 T C -0.063 174.550 174.700 -0.144 0.000 0.934 26 T CA 0.238 62.282 62.100 -0.092 0.000 1.091 26 T CB 0.022 68.858 68.868 -0.054 0.000 0.896 26 T HN 0.388 nan 8.240 nan 0.000 0.515 27 I N 5.935 126.391 120.570 -0.191 0.000 2.362 27 I HA 0.302 4.473 4.170 0.002 0.000 0.289 27 I C -2.176 173.880 176.117 -0.100 0.000 0.994 27 I CA -2.783 58.335 61.300 -0.304 0.000 1.158 27 I CB 1.783 39.513 38.000 -0.450 0.000 1.315 27 I HN 0.302 nan 8.210 nan 0.000 0.451 28 P HA 0.030 nan 4.420 nan 0.000 0.260 28 P C -1.334 176.064 177.300 0.163 0.000 1.185 28 P CA 0.619 63.751 63.100 0.053 0.000 0.763 28 P CB 0.052 31.791 31.700 0.065 0.000 0.776 29 Y N 1.559 121.839 120.300 -0.034 0.000 2.638 29 Y HA 0.054 4.605 4.550 0.002 0.000 0.334 29 Y C 0.975 176.863 175.900 -0.020 0.000 1.182 29 Y CA -0.902 57.183 58.100 -0.024 0.000 1.102 29 Y CB 1.317 39.757 38.460 -0.034 0.000 1.343 29 Y HN 0.371 nan 8.280 nan 0.000 0.463 30 E N 2.390 122.278 120.200 -0.519 0.000 2.418 30 E HA 0.032 4.383 4.350 0.002 0.000 0.197 30 E C -0.280 176.147 176.600 -0.288 0.000 1.026 30 E CA 0.893 57.072 56.400 -0.368 0.000 0.862 30 E CB 0.579 30.058 29.700 -0.370 0.000 0.799 30 E HN 0.590 nan 8.360 nan 0.000 0.518 31 R N -0.832 119.484 120.500 -0.307 0.000 2.888 31 R HA 0.718 5.059 4.340 0.002 0.000 0.264 31 R C -0.220 176.156 176.300 0.127 0.000 1.045 31 R CA -0.414 55.658 56.100 -0.047 0.000 0.962 31 R CB 2.177 32.465 30.300 -0.020 0.000 1.210 31 R HN 0.104 nan 8.270 nan 0.000 0.479 32 G N 0.262 109.112 108.800 0.083 0.000 2.708 32 G HA2 0.509 4.470 3.960 0.002 0.000 0.289 32 G HA3 0.509 4.470 3.960 0.002 0.000 0.289 32 G C -1.452 173.468 174.900 0.033 0.000 1.416 32 G CA -0.876 44.261 45.100 0.062 0.000 0.829 32 G HN 0.252 nan 8.290 nan 0.000 0.480 33 L N 0.347 121.563 121.223 -0.012 0.000 2.326 33 L HA 0.433 4.774 4.340 0.002 0.000 0.278 33 L C -0.206 176.628 176.870 -0.059 0.000 1.092 33 L CA -0.731 54.089 54.840 -0.034 0.000 0.810 33 L CB 1.455 43.450 42.059 -0.106 0.000 1.153 33 L HN 0.365 nan 8.230 nan 0.000 0.439 34 L N 2.931 124.153 121.223 -0.002 0.000 2.276 34 L HA 0.801 5.142 4.340 0.002 0.000 0.286 34 L C 0.123 177.023 176.870 0.049 0.000 1.061 34 L CA 0.542 55.397 54.840 0.025 0.000 0.807 34 L CB 0.876 42.976 42.059 0.069 0.000 1.177 34 L HN 0.630 nan 8.230 nan 0.000 0.429 35 G N 2.359 111.171 108.800 0.020 0.000 2.550 35 G HA2 0.168 4.129 3.960 0.002 0.000 0.293 35 G HA3 0.168 4.129 3.960 0.002 0.000 0.293 35 G C -0.514 174.458 174.900 0.121 0.000 1.402 35 G CA -0.046 45.116 45.100 0.102 0.000 0.784 35 G HN 0.689 nan 8.290 nan 0.000 0.482 36 H N 0.036 119.150 119.070 0.074 0.000 2.333 36 H HA 0.136 4.694 4.556 0.002 0.000 0.302 36 H C 2.150 177.501 175.328 0.038 0.000 1.075 36 H CA 2.346 58.426 56.048 0.053 0.000 1.348 36 H CB -0.028 29.772 29.762 0.063 0.000 1.393 36 H HN 0.581 nan 8.280 nan 0.000 0.509 37 S N -0.010 115.703 115.700 0.022 0.000 2.546 37 S HA -0.035 4.436 4.470 0.002 0.000 0.265 37 S C 1.255 175.829 174.600 -0.043 0.000 1.190 37 S CA -0.099 58.078 58.200 -0.037 0.000 1.014 37 S CB 0.321 63.572 63.200 0.086 0.000 1.087 37 S HN 0.547 nan 8.310 nan 0.000 0.525 38 D N -0.486 119.885 120.400 -0.048 0.000 2.392 38 D HA 0.127 4.769 4.640 0.002 0.000 0.228 38 D C 1.052 177.254 176.300 -0.164 0.000 1.003 38 D CA 0.833 54.779 54.000 -0.089 0.000 0.917 38 D CB -0.925 39.825 40.800 -0.084 0.000 0.890 38 D HN 1.303 nan 8.370 nan 0.000 0.532 39 A N 0.132 122.832 122.820 -0.199 0.000 2.872 39 A HA -0.226 4.095 4.320 0.002 0.000 0.273 39 A C 0.377 177.595 177.584 -0.610 0.000 1.442 39 A CA 0.681 52.397 52.037 -0.536 0.000 0.801 39 A CB -2.478 16.154 19.000 -0.613 0.000 1.031 39 A HN 0.419 nan 8.150 nan 0.000 0.582 40 D N 0.318 120.360 120.400 -0.597 0.000 2.398 40 D HA 0.263 4.904 4.640 0.002 0.000 0.250 40 D C 1.264 177.211 176.300 -0.589 0.000 1.287 40 D CA 0.883 54.602 54.000 -0.468 0.000 0.992 40 D CB 0.749 41.364 40.800 -0.307 0.000 1.071 40 D HN 0.492 nan 8.370 nan 0.000 0.514 41 V N 5.201 124.934 119.914 -0.301 0.000 2.392 41 V HA -0.238 3.883 4.120 0.002 0.000 0.249 41 V C 2.134 178.183 176.094 -0.075 0.000 1.059 41 V CA 1.497 63.745 62.300 -0.086 0.000 1.051 41 V CB -0.265 31.592 31.823 0.056 0.000 0.658 41 V HN 0.543 nan 8.190 nan 0.000 0.455 42 L N -0.378 120.789 121.223 -0.092 0.000 2.027 42 L HA -0.053 4.289 4.340 0.002 0.000 0.206 42 L C 2.178 179.035 176.870 -0.022 0.000 1.074 42 L CA 2.025 56.838 54.840 -0.045 0.000 0.745 42 L CB -0.534 41.498 42.059 -0.046 0.000 0.898 42 L HN 0.288 nan 8.230 nan 0.000 0.433 43 L N -1.274 119.919 121.223 -0.051 0.000 2.083 43 L HA -0.237 4.105 4.340 0.002 0.000 0.209 43 L C 2.518 179.468 176.870 0.134 0.000 1.083 43 L CA 1.486 56.332 54.840 0.010 0.000 0.752 43 L CB -0.970 41.083 42.059 -0.010 0.000 0.899 43 L HN 0.453 nan 8.230 nan 0.000 0.433 44 H N -0.407 118.687 119.070 0.041 0.000 2.353 44 H HA -0.110 4.447 4.556 0.002 0.000 0.300 44 H C 2.380 177.747 175.328 0.064 0.000 1.090 44 H CA 0.731 56.829 56.048 0.083 0.000 1.327 44 H CB 0.147 29.988 29.762 0.132 0.000 1.383 44 H HN 0.389 nan 8.280 nan 0.000 0.508 45 A N 1.107 124.023 122.820 0.160 0.000 1.902 45 A HA -0.138 4.183 4.320 0.002 0.000 0.217 45 A C 2.372 179.998 177.584 0.070 0.000 1.181 45 A CA 1.246 53.339 52.037 0.094 0.000 0.623 45 A CB -0.630 18.397 19.000 0.044 0.000 0.818 45 A HN 0.298 nan 8.150 nan 0.000 0.443 46 I N -0.563 120.035 120.570 0.047 0.000 2.252 46 I HA -0.211 3.960 4.170 0.002 0.000 0.245 46 I C 2.564 178.665 176.117 -0.026 0.000 1.102 46 I CA 1.669 62.974 61.300 0.009 0.000 1.385 46 I CB -0.609 37.389 38.000 -0.004 0.000 1.064 46 I HN 0.243 nan 8.210 nan 0.000 0.414 47 T N -0.054 114.493 114.554 -0.012 0.000 2.720 47 T HA -0.204 4.147 4.350 0.002 0.000 0.268 47 T C 1.597 176.236 174.700 -0.102 0.000 1.037 47 T CA 1.583 63.613 62.100 -0.115 0.000 1.144 47 T CB -0.277 68.601 68.868 0.017 0.000 0.864 47 T HN 0.291 nan 8.240 nan 0.000 0.444 48 D N 0.871 121.319 120.400 0.079 0.000 2.144 48 D HA 0.034 4.675 4.640 0.002 0.000 0.200 48 D C 2.319 178.676 176.300 0.096 0.000 0.978 48 D CA 1.045 55.138 54.000 0.154 0.000 0.833 48 D CB -0.307 40.590 40.800 0.162 0.000 0.961 48 D HN 0.383 nan 8.370 nan 0.000 0.470 49 A N 0.394 123.240 122.820 0.043 0.000 1.933 49 A HA -0.105 4.216 4.320 0.002 0.000 0.218 49 A C 2.393 179.964 177.584 -0.022 0.000 1.175 49 A CA 0.812 52.861 52.037 0.019 0.000 0.628 49 A CB -0.610 18.398 19.000 0.013 0.000 0.814 49 A HN 0.216 nan 8.150 nan 0.000 0.444 50 L N -2.073 119.099 121.223 -0.084 0.000 2.044 50 L HA -0.113 4.228 4.340 0.002 0.000 0.205 50 L C 2.425 179.231 176.870 -0.107 0.000 1.075 50 L CA 1.052 55.805 54.840 -0.145 0.000 0.747 50 L CB -0.543 41.370 42.059 -0.243 0.000 0.903 50 L HN 0.329 nan 8.230 nan 0.000 0.435 51 F N 0.442 120.344 119.950 -0.079 0.000 2.171 51 F HA -0.127 4.401 4.527 0.002 0.000 0.300 51 F C 2.473 178.228 175.800 -0.074 0.000 1.090 51 F CA 1.208 59.148 58.000 -0.100 0.000 1.293 51 F CB -1.462 37.465 39.000 -0.122 0.000 1.013 51 F HN 0.019 nan 8.300 nan 0.000 0.486 52 G N -0.636 108.242 108.800 0.129 0.000 2.418 52 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 52 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 52 G C 1.912 176.801 174.900 -0.019 0.000 1.158 52 G CA 0.889 46.021 45.100 0.053 0.000 0.771 52 G HN 0.461 nan 8.290 nan 0.000 0.545 53 A N 0.857 123.637 122.820 -0.067 0.000 1.969 53 A HA 0.376 4.697 4.320 0.002 0.000 0.218 53 A C 2.580 179.955 177.584 -0.348 0.000 1.169 53 A CA 2.000 53.942 52.037 -0.158 0.000 0.635 53 A CB -0.447 18.460 19.000 -0.155 0.000 0.810 53 A HN 0.799 nan 8.150 nan 0.000 0.445 54 A N -1.663 120.945 122.820 -0.353 0.000 2.251 54 A HA 0.511 4.832 4.320 0.002 0.000 0.209 54 A C 1.356 178.868 177.584 -0.121 0.000 1.187 54 A CA 1.048 52.768 52.037 -0.528 0.000 0.823 54 A CB -0.898 17.964 19.000 -0.229 0.000 0.846 54 A HN 1.993 nan 8.150 nan 0.000 0.486 55 A N -1.117 121.675 122.820 -0.047 0.000 2.687 55 A HA -0.150 4.171 4.320 0.002 0.000 0.299 55 A C 0.615 178.238 177.584 0.066 0.000 1.497 55 A CA 1.164 53.217 52.037 0.026 0.000 0.751 55 A CB -2.277 16.747 19.000 0.039 0.000 1.048 55 A HN 0.668 nan 8.150 nan 0.000 0.464 56 L N -1.238 120.041 121.223 0.093 0.000 2.769 56 L HA 0.485 4.826 4.340 0.002 0.000 0.240 56 L C 1.627 178.518 176.870 0.036 0.000 1.163 56 L CA 0.465 55.371 54.840 0.109 0.000 0.962 56 L CB -0.193 41.995 42.059 0.215 0.000 1.258 56 L HN 1.488 nan 8.230 nan 0.000 0.513 57 G N 1.599 110.401 108.800 0.004 0.000 2.662 57 G HA2 -0.241 3.721 3.960 0.002 0.000 0.236 57 G HA3 -0.241 3.721 3.960 0.002 0.000 0.236 57 G C -0.990 173.891 174.900 -0.033 0.000 1.212 57 G CA 0.046 45.118 45.100 -0.048 0.000 0.968 57 G HN 0.444 nan 8.290 nan 0.000 0.576 58 D N -1.666 118.677 120.400 -0.094 0.000 2.643 58 D HA 0.582 5.223 4.640 0.002 0.000 0.283 58 D C 1.050 177.321 176.300 -0.049 0.000 1.242 58 D CA -0.138 53.861 54.000 -0.002 0.000 0.863 58 D CB 0.586 41.408 40.800 0.037 0.000 1.382 58 D HN 0.863 nan 8.370 nan 0.000 0.444 59 I N 0.111 120.755 120.570 0.123 0.000 2.394 59 I HA -0.021 4.150 4.170 0.002 0.000 0.251 59 I C 1.883 178.032 176.117 0.054 0.000 1.136 59 I CA 1.611 63.010 61.300 0.166 0.000 1.425 59 I CB -0.239 37.919 38.000 0.262 0.000 1.079 59 I HN 0.636 nan 8.210 nan 0.000 0.425 60 G N 0.506 109.321 108.800 0.025 0.000 2.443 60 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 60 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 60 G C 1.788 176.651 174.900 -0.061 0.000 1.131 60 G CA 0.520 45.620 45.100 0.001 0.000 0.775 60 G HN 0.361 nan 8.290 nan 0.000 0.547 61 R N -0.629 119.793 120.500 -0.131 0.000 2.075 61 R HA -0.008 4.333 4.340 0.002 0.000 0.226 61 R C 2.154 178.239 176.300 -0.358 0.000 1.114 61 R CA 0.970 56.927 56.100 -0.239 0.000 0.972 61 R CB -0.395 29.722 30.300 -0.306 0.000 0.869 61 R HN 0.431 nan 8.270 nan 0.000 0.437 62 H N -1.381 117.393 119.070 -0.492 0.000 2.415 62 H HA 0.054 4.611 4.556 0.002 0.000 0.297 62 H C 0.089 175.088 175.328 -0.550 0.000 1.048 62 H CA 0.875 56.480 56.048 -0.738 0.000 1.365 62 H CB 0.301 29.230 29.762 -1.388 0.000 1.421 62 H HN 0.025 nan 8.280 nan 0.000 0.533 75 S N -0.236 115.443 115.700 -0.035 0.000 2.481 75 S HA -0.031 4.440 4.470 0.002 0.000 0.231 75 S C 1.587 176.171 174.600 -0.027 0.000 0.996 75 S CA 0.653 58.855 58.200 0.002 0.000 0.942 75 S CB -0.213 63.014 63.200 0.046 0.000 0.768 75 S HN 0.404 nan 8.310 nan 0.000 0.520 76 R N 1.275 121.750 120.500 -0.043 0.000 2.073 76 R HA 0.067 4.408 4.340 0.002 0.000 0.229 76 R C 2.607 178.876 176.300 -0.051 0.000 1.120 76 R CA 1.157 57.233 56.100 -0.040 0.000 0.967 76 R CB -0.457 29.821 30.300 -0.036 0.000 0.862 76 R HN 0.389 nan 8.270 nan 0.000 0.436 77 A N 1.425 124.205 122.820 -0.067 0.000 1.902 77 A HA -0.128 4.193 4.320 0.002 0.000 0.217 77 A C 2.169 179.676 177.584 -0.128 0.000 1.181 77 A CA 1.184 53.173 52.037 -0.079 0.000 0.623 77 A CB -0.515 18.435 19.000 -0.082 0.000 0.818 77 A HN 0.167 nan 8.150 nan 0.000 0.443 78 L N -1.213 119.886 121.223 -0.207 0.000 2.093 78 L HA -0.133 4.209 4.340 0.002 0.000 0.208 78 L C 2.518 179.314 176.870 -0.122 0.000 1.085 78 L CA 0.892 55.498 54.840 -0.390 0.000 0.755 78 L CB -0.527 41.218 42.059 -0.523 0.000 0.904 78 L HN 0.432 nan 8.230 nan 0.000 0.435 79 L N 0.104 121.293 121.223 -0.056 0.000 2.046 79 L HA -0.167 4.175 4.340 0.002 0.000 0.208 79 L C 2.721 179.572 176.870 -0.032 0.000 1.077 79 L CA 1.671 56.490 54.840 -0.034 0.000 0.747 79 L CB -0.466 41.577 42.059 -0.027 0.000 0.896 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 R N -0.717 119.769 120.500 -0.023 0.000 2.081 80 R HA -0.187 4.154 4.340 0.002 0.000 0.235 80 R C 2.189 178.506 176.300 0.028 0.000 1.131 80 R CA 1.354 57.452 56.100 -0.004 0.000 0.960 80 R CB -0.324 29.972 30.300 -0.006 0.000 0.856 80 R HN 0.344 nan 8.270 nan 0.000 0.436 81 E N 0.704 120.938 120.200 0.057 0.000 2.072 81 E HA -0.179 4.172 4.350 0.002 0.000 0.191 81 E C 1.933 178.660 176.600 0.212 0.000 0.985 81 E CA 1.231 57.728 56.400 0.162 0.000 0.801 81 E CB -0.451 29.390 29.700 0.235 0.000 0.750 81 E HN 0.319 nan 8.360 nan 0.000 0.452 82 C N 0.275 119.672 119.300 0.163 0.000 2.413 82 C HA -0.072 4.390 4.460 0.002 0.000 0.277 82 C C 2.786 177.696 174.990 -0.133 0.000 1.228 82 C CA 1.761 60.697 59.018 -0.136 0.000 1.731 82 C CB -1.421 26.020 27.740 -0.499 0.000 2.042 82 C HN 0.548 nan 8.230 nan 0.000 0.468 83 A N -0.366 122.406 122.820 -0.080 0.000 1.908 83 A HA -0.176 4.145 4.320 0.002 0.000 0.218 83 A C 2.474 180.071 177.584 0.022 0.000 1.181 83 A CA 2.454 54.468 52.037 -0.038 0.000 0.627 83 A CB -1.377 17.610 19.000 -0.023 0.000 0.818 83 A HN 0.726 nan 8.150 nan 0.000 0.445 84 S N -0.670 115.060 115.700 0.051 0.000 2.370 84 S HA -0.197 4.275 4.470 0.002 0.000 0.226 84 S C 2.169 176.831 174.600 0.104 0.000 1.033 84 S CA 1.580 59.826 58.200 0.076 0.000 1.011 84 S CB -0.316 62.937 63.200 0.088 0.000 0.852 84 S HN 0.645 nan 8.310 nan 0.000 0.457 85 R N 0.035 120.619 120.500 0.140 0.000 2.115 85 R HA 0.020 4.361 4.340 0.002 0.000 0.230 85 R C 2.231 178.643 176.300 0.187 0.000 1.111 85 R CA 1.290 57.503 56.100 0.188 0.000 0.976 85 R CB -0.459 30.014 30.300 0.288 0.000 0.870 85 R HN 0.317 nan 8.270 nan 0.000 0.445 86 V N 1.054 121.054 119.914 0.143 0.000 2.343 86 V HA -0.233 3.889 4.120 0.002 0.000 0.247 86 V C 2.427 178.649 176.094 0.213 0.000 1.051 86 V CA 2.012 64.417 62.300 0.175 0.000 1.036 86 V CB -0.630 31.233 31.823 0.066 0.000 0.654 86 V HN 0.393 nan 8.190 nan 0.000 0.451 87 A N -0.592 122.305 122.820 0.129 0.000 1.930 87 A HA -0.282 4.039 4.320 0.002 0.000 0.217 87 A C 2.166 179.794 177.584 0.073 0.000 1.175 87 A CA 1.984 54.077 52.037 0.094 0.000 0.627 87 A CB -0.527 18.509 19.000 0.060 0.000 0.815 87 A HN 0.536 nan 8.150 nan 0.000 0.443 88 Q N -0.156 119.697 119.800 0.089 0.000 2.181 88 Q HA -0.039 4.302 4.340 0.002 0.000 0.205 88 Q C 1.795 177.830 176.000 0.058 0.000 0.980 88 Q CA 1.784 57.629 55.803 0.069 0.000 0.862 88 Q CB -0.486 28.306 28.738 0.090 0.000 0.905 88 Q HN 0.586 nan 8.270 nan 0.000 0.429 89 A N -1.230 121.656 122.820 0.110 0.000 2.235 89 A HA 0.370 4.691 4.320 0.002 0.000 0.208 89 A C 1.437 178.925 177.584 -0.161 0.000 1.172 89 A CA 0.790 52.881 52.037 0.090 0.000 0.786 89 A CB -0.498 18.694 19.000 0.321 0.000 0.804 89 A HN 0.634 nan 8.150 nan 0.000 0.479 90 G N -2.297 106.406 108.800 -0.160 0.000 2.144 90 G HA2 -0.204 3.758 3.960 0.002 0.000 0.218 90 G HA3 -0.204 3.758 3.960 0.002 0.000 0.218 90 G C -0.144 174.508 174.900 -0.413 0.000 0.988 90 G CA 0.005 44.923 45.100 -0.304 0.000 0.659 90 G HN 0.310 nan 8.290 nan 0.000 0.522 91 F N 1.098 121.046 119.950 -0.003 0.000 2.425 91 F HA 0.766 5.293 4.527 0.001 0.000 0.331 91 F C 0.644 176.436 175.800 -0.013 0.000 1.085 91 F CA -0.376 57.616 58.000 -0.013 0.000 1.028 91 F CB 1.941 40.942 39.000 0.001 0.000 1.177 91 F HN 0.291 nan 8.300 nan 0.000 0.487 92 A N 3.647 126.566 122.820 0.165 0.000 2.317 92 A HA 0.720 5.042 4.320 0.002 0.000 0.327 92 A C -0.493 177.153 177.584 0.103 0.000 1.178 92 A CA -0.671 51.424 52.037 0.096 0.000 0.817 92 A CB 0.320 19.347 19.000 0.044 0.000 1.189 92 A HN 0.733 nan 8.150 nan 0.000 0.489 93 I N 2.927 123.540 120.570 0.072 0.000 2.416 93 I HA 0.190 4.361 4.170 0.002 0.000 0.288 93 I C 1.145 177.301 176.117 0.064 0.000 1.051 93 I CA -0.481 60.853 61.300 0.056 0.000 1.375 93 I CB 0.895 38.911 38.000 0.026 0.000 1.407 93 I HN 0.750 nan 8.210 nan 0.000 0.516 94 R N 4.230 124.780 120.500 0.084 0.000 2.123 94 R HA 0.194 4.535 4.340 0.002 0.000 0.209 94 R C 0.194 176.531 176.300 0.062 0.000 1.078 94 R CA 0.602 56.760 56.100 0.096 0.000 1.028 94 R CB -0.164 30.240 30.300 0.172 0.000 0.939 94 R HN 0.847 nan 8.270 nan 0.000 0.463 95 N N -0.653 118.075 118.700 0.047 0.000 2.961 95 N HA 0.131 4.872 4.740 0.002 0.000 0.245 95 N C -1.128 174.391 175.510 0.015 0.000 1.404 95 N CA -0.533 52.532 53.050 0.026 0.000 0.880 95 N CB 2.139 40.638 38.487 0.020 0.000 1.461 95 N HN -0.162 nan 8.380 nan 0.000 0.510 96 V N -1.795 118.123 119.914 0.007 0.000 2.709 96 V HA 0.744 4.865 4.120 0.002 0.000 0.308 96 V C -1.238 174.858 176.094 0.002 0.000 1.062 96 V CA -0.607 61.695 62.300 0.002 0.000 0.901 96 V CB 1.495 33.315 31.823 -0.005 0.000 1.003 96 V HN 0.885 nan 8.190 nan 0.000 0.425 97 D N 2.388 122.790 120.400 0.003 0.000 2.527 97 D HA 0.870 5.511 4.640 0.002 0.000 0.233 97 D C -0.555 175.749 176.300 0.007 0.000 1.063 97 D CA 0.394 54.396 54.000 0.004 0.000 0.880 97 D CB 2.628 43.430 40.800 0.003 0.000 1.457 97 D HN 1.279 nan 8.370 nan 0.000 0.475 98 S N 0.199 115.903 115.700 0.007 0.000 2.588 98 S HA 0.770 5.241 4.470 0.002 0.000 0.269 98 S C -1.342 173.264 174.600 0.009 0.000 1.157 98 S CA -0.824 57.382 58.200 0.011 0.000 0.824 98 S CB 1.668 64.872 63.200 0.007 0.000 1.126 98 S HN 0.324 nan 8.310 nan 0.000 0.464 99 T N 1.398 115.960 114.554 0.013 0.000 2.916 99 T HA 0.588 4.940 4.350 0.002 0.000 0.298 99 T C -0.886 173.818 174.700 0.006 0.000 1.031 99 T CA -0.463 61.642 62.100 0.010 0.000 0.993 99 T CB 0.869 69.747 68.868 0.016 0.000 1.045 99 T HN 0.649 nan 8.240 nan 0.000 0.454 100 I N 3.076 123.645 120.570 -0.002 0.000 2.377 100 I HA 0.518 4.689 4.170 0.002 0.000 0.293 100 I C -0.526 175.586 176.117 -0.008 0.000 0.987 100 I CA -0.854 60.440 61.300 -0.010 0.000 1.185 100 I CB 1.504 39.492 38.000 -0.020 0.000 1.341 100 I HN 0.476 nan 8.210 nan 0.000 0.455 101 I N 5.950 126.516 120.570 -0.006 0.000 2.382 101 I HA 0.687 4.858 4.170 0.002 0.000 0.285 101 I C -0.166 175.944 176.117 -0.011 0.000 1.007 101 I CA -0.264 61.032 61.300 -0.007 0.000 1.142 101 I CB 1.425 39.426 38.000 0.002 0.000 1.289 101 I HN 0.649 nan 8.210 nan 0.000 0.453 102 A N 4.432 127.238 122.820 -0.023 0.000 2.488 102 A HA 0.493 4.815 4.320 0.002 0.000 0.298 102 A C -0.000 177.563 177.584 -0.034 0.000 1.044 102 A CA -0.466 51.551 52.037 -0.034 0.000 0.693 102 A CB 1.996 20.955 19.000 -0.069 0.000 1.272 102 A HN 0.573 nan 8.150 nan 0.000 0.402 103 Q N 0.666 120.454 119.800 -0.021 0.000 2.230 103 Q HA 0.403 4.744 4.340 0.002 0.000 0.202 103 Q C 0.456 176.443 176.000 -0.021 0.000 0.963 103 Q CA 1.906 57.702 55.803 -0.011 0.000 0.866 103 Q CB 0.188 28.932 28.738 0.011 0.000 0.931 103 Q HN 1.401 nan 8.270 nan 0.000 0.452 104 A N -0.555 122.228 122.820 -0.063 0.000 2.608 104 A HA 0.616 4.937 4.320 0.002 0.000 0.292 104 A C -2.750 174.574 177.584 -0.433 0.000 1.066 104 A CA -1.201 50.759 52.037 -0.129 0.000 0.676 104 A CB 0.751 19.765 19.000 0.024 0.000 1.277 104 A HN 0.049 nan 8.150 nan 0.000 0.413 105 P HA 0.307 nan 4.420 nan 0.000 0.297 105 P C -0.925 176.300 177.300 -0.125 0.000 1.303 105 P CA -0.303 62.624 63.100 -0.288 0.000 0.753 105 P CB 0.425 31.946 31.700 -0.299 0.000 1.281 106 K N 0.575 120.960 120.400 -0.026 0.000 2.412 106 K HA 0.162 4.483 4.320 0.002 0.000 0.281 106 K C 0.992 177.632 176.600 0.066 0.000 1.027 106 K CA 0.083 56.375 56.287 0.008 0.000 0.989 106 K CB 0.148 32.658 32.500 0.017 0.000 0.935 106 K HN 0.439 nan 8.250 nan 0.000 0.475 107 L N 1.616 122.870 121.223 0.052 0.000 2.575 107 L HA 0.047 4.388 4.340 0.002 0.000 0.228 107 L C 2.079 178.997 176.870 0.080 0.000 1.075 107 L CA 0.270 55.181 54.840 0.119 0.000 0.867 107 L CB -0.135 41.943 42.059 0.033 0.000 1.097 107 L HN 0.688 nan 8.230 nan 0.000 0.485 108 A N 1.669 124.491 122.820 0.004 0.000 1.903 108 A HA -0.178 4.143 4.320 0.002 0.000 0.219 108 A C -0.163 177.363 177.584 -0.097 0.000 1.191 108 A CA 1.990 54.006 52.037 -0.036 0.000 0.638 108 A CB -1.826 17.151 19.000 -0.039 0.000 0.823 108 A HN 0.285 nan 8.150 nan 0.000 0.451 109 P HA -0.073 nan 4.420 nan 0.000 0.225 109 P C 0.323 177.355 177.300 -0.446 0.000 1.148 109 P CA 1.360 64.235 63.100 -0.375 0.000 0.779 109 P CB -0.154 31.213 31.700 -0.555 0.000 0.780 110 H N -2.395 116.661 119.070 -0.024 0.000 2.622 110 H HA 0.177 4.734 4.556 0.002 0.000 0.269 110 H C 1.751 177.064 175.328 -0.025 0.000 0.977 110 H CA -0.274 55.759 56.048 -0.025 0.000 1.179 110 H CB -0.030 29.713 29.762 -0.032 0.000 1.458 110 H HN -0.034 nan 8.280 nan 0.000 0.531 111 I N 1.170 121.769 120.570 0.048 0.000 2.208 111 I HA -0.230 3.941 4.170 0.002 0.000 0.245 111 I C 1.347 177.472 176.117 0.013 0.000 1.097 111 I CA 1.376 62.692 61.300 0.025 0.000 1.363 111 I CB -0.467 37.535 38.000 0.005 0.000 1.051 111 I HN 0.307 nan 8.210 nan 0.000 0.413 112 D N 0.938 121.339 120.400 0.002 0.000 2.144 112 D HA -0.077 4.564 4.640 0.002 0.000 0.200 112 D C 2.264 178.568 176.300 0.006 0.000 0.978 112 D CA 1.384 55.383 54.000 -0.001 0.000 0.833 112 D CB 0.027 40.821 40.800 -0.010 0.000 0.961 112 D HN 0.295 nan 8.370 nan 0.000 0.470 113 A N 0.347 123.177 122.820 0.017 0.000 1.930 113 A HA -0.130 4.191 4.320 0.002 0.000 0.217 113 A C 2.226 179.819 177.584 0.015 0.000 1.175 113 A CA 1.082 53.132 52.037 0.021 0.000 0.627 113 A CB -0.459 18.566 19.000 0.041 0.000 0.815 113 A HN 0.148 nan 8.150 nan 0.000 0.443 114 M N -0.839 118.772 119.600 0.019 0.000 2.086 114 M HA -0.175 4.306 4.480 0.002 0.000 0.261 114 M C 2.360 178.659 176.300 -0.001 0.000 1.067 114 M CA 1.654 56.956 55.300 0.005 0.000 1.116 114 M CB -0.414 32.189 32.600 0.005 0.000 1.348 114 M HN 0.358 nan 8.290 nan 0.000 0.407 115 R N 0.438 120.939 120.500 0.001 0.000 2.083 115 R HA -0.122 4.219 4.340 0.002 0.000 0.237 115 R C 2.393 178.692 176.300 -0.002 0.000 1.137 115 R CA 1.613 57.712 56.100 -0.001 0.000 0.951 115 R CB -0.781 29.519 30.300 -0.001 0.000 0.851 115 R HN 0.396 nan 8.270 nan 0.000 0.434 116 A N 1.798 124.617 122.820 -0.001 0.000 1.902 116 A HA -0.204 4.117 4.320 0.002 0.000 0.217 116 A C 1.785 179.367 177.584 -0.004 0.000 1.181 116 A CA 1.646 53.683 52.037 -0.001 0.000 0.623 116 A CB -0.476 18.524 19.000 -0.000 0.000 0.818 116 A HN 0.260 nan 8.150 nan 0.000 0.443 117 N N 0.170 118.867 118.700 -0.005 0.000 2.084 117 N HA -0.099 4.643 4.740 0.002 0.000 0.190 117 N C 1.628 177.131 175.510 -0.011 0.000 1.030 117 N CA 1.627 54.672 53.050 -0.009 0.000 0.849 117 N CB -0.500 37.980 38.487 -0.013 0.000 1.012 117 N HN 0.577 nan 8.380 nan 0.000 0.423 118 I N 1.032 121.595 120.570 -0.011 0.000 2.179 118 I HA -0.228 3.943 4.170 0.002 0.000 0.242 118 I C 2.312 178.424 176.117 -0.009 0.000 1.088 118 I CA 1.071 62.364 61.300 -0.012 0.000 1.357 118 I CB -0.340 37.654 38.000 -0.011 0.000 1.051 118 I HN 0.057 nan 8.210 nan 0.000 0.409 119 A N 0.798 123.615 122.820 -0.006 0.000 1.908 119 A HA -0.209 4.112 4.320 0.002 0.000 0.218 119 A C 2.548 180.130 177.584 -0.003 0.000 1.181 119 A CA 2.043 54.078 52.037 -0.003 0.000 0.627 119 A CB -0.934 18.066 19.000 -0.001 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.445 120 A N -0.041 122.777 122.820 -0.004 0.000 1.902 120 A HA -0.187 4.134 4.320 0.002 0.000 0.217 120 A C 1.755 179.336 177.584 -0.005 0.000 1.181 120 A CA 1.938 53.973 52.037 -0.004 0.000 0.623 120 A CB -0.585 18.412 19.000 -0.005 0.000 0.818 120 A HN 0.464 nan 8.150 nan 0.000 0.443 121 D N -0.150 120.244 120.400 -0.009 0.000 2.178 121 D HA -0.040 4.602 4.640 0.002 0.000 0.202 121 D C 1.581 177.875 176.300 -0.010 0.000 0.974 121 D CA 0.846 54.839 54.000 -0.011 0.000 0.841 121 D CB -0.192 40.598 40.800 -0.017 0.000 0.953 121 D HN 0.449 nan 8.370 nan 0.000 0.478 122 L N 0.116 121.333 121.223 -0.010 0.000 2.592 122 L HA 0.058 4.399 4.340 0.002 0.000 0.227 122 L C 0.067 176.937 176.870 0.000 0.000 1.127 122 L CA -0.118 54.717 54.840 -0.009 0.000 0.884 122 L CB -0.019 42.032 42.059 -0.012 0.000 1.065 122 L HN -0.102 nan 8.230 nan 0.000 0.457 123 D N 1.350 121.751 120.400 0.001 0.000 2.697 123 D HA -0.200 4.441 4.640 0.002 0.000 0.238 123 D C -0.594 175.710 176.300 0.008 0.000 1.152 123 D CA 0.800 54.803 54.000 0.005 0.000 0.666 123 D CB -0.910 39.895 40.800 0.008 0.000 1.037 123 D HN 0.171 nan 8.370 nan 0.000 0.423 124 L N 0.206 121.433 121.223 0.006 0.000 2.354 124 L HA 0.636 4.977 4.340 0.002 0.000 0.269 124 L C -1.706 175.169 176.870 0.007 0.000 1.005 124 L CA -1.928 52.917 54.840 0.009 0.000 0.819 124 L CB 1.908 43.972 42.059 0.009 0.000 1.311 124 L HN -0.088 nan 8.230 nan 0.000 0.423 125 P HA 0.096 nan 4.420 nan 0.000 0.272 125 P C 0.816 178.120 177.300 0.006 0.000 1.230 125 P CA -0.315 62.790 63.100 0.007 0.000 0.788 125 P CB 1.011 32.716 31.700 0.009 0.000 0.949 126 L N 0.948 122.173 121.223 0.004 0.000 2.081 126 L HA -0.220 4.122 4.340 0.002 0.000 0.212 126 L C 1.856 178.728 176.870 0.003 0.000 1.080 126 L CA 2.125 56.966 54.840 0.002 0.000 0.754 126 L CB -0.923 41.137 42.059 0.001 0.000 0.893 126 L HN 0.483 nan 8.230 nan 0.000 0.433 127 D N -0.439 119.963 120.400 0.004 0.000 2.378 127 D HA -0.161 4.480 4.640 0.002 0.000 0.227 127 D C 1.596 177.900 176.300 0.006 0.000 1.012 127 D CA 0.658 54.661 54.000 0.004 0.000 0.905 127 D CB -0.148 40.654 40.800 0.004 0.000 0.895 127 D HN 0.265 nan 8.370 nan 0.000 0.532 128 R N -0.397 120.108 120.500 0.008 0.000 2.472 128 R HA 0.302 4.643 4.340 0.002 0.000 0.279 128 R C -0.602 175.703 176.300 0.008 0.000 0.953 128 R CA -0.156 55.950 56.100 0.011 0.000 1.088 128 R CB 1.375 31.686 30.300 0.017 0.000 1.197 128 R HN 0.026 nan 8.270 nan 0.000 0.536 129 V N 0.899 120.816 119.914 0.004 0.000 2.531 129 V HA 0.307 4.428 4.120 0.002 0.000 0.301 129 V C -0.979 175.115 176.094 0.000 0.000 1.034 129 V CA -1.062 61.239 62.300 0.002 0.000 0.865 129 V CB 1.988 33.811 31.823 -0.000 0.000 0.995 129 V HN 0.117 nan 8.190 nan 0.000 0.424 130 N N 2.624 121.324 118.700 0.000 0.000 2.225 130 N HA 0.773 5.515 4.740 0.002 0.000 0.298 130 N C -1.620 173.890 175.510 -0.001 0.000 1.076 130 N CA -0.350 52.700 53.050 -0.001 0.000 0.792 130 N CB 2.316 40.803 38.487 -0.001 0.000 1.498 130 N HN 0.397 nan 8.380 nan 0.000 0.474 131 V N 2.706 122.619 119.914 -0.001 0.000 2.577 131 V HA 0.494 4.615 4.120 0.002 0.000 0.303 131 V C -0.577 175.516 176.094 -0.001 0.000 1.042 131 V CA -0.758 61.542 62.300 -0.001 0.000 0.872 131 V CB 1.638 33.460 31.823 -0.001 0.000 0.998 131 V HN 0.605 nan 8.190 nan 0.000 0.423 132 K N 2.808 123.208 120.400 -0.001 0.000 2.267 132 K HA 0.918 5.239 4.320 0.002 0.000 0.246 132 K C -0.634 175.965 176.600 -0.002 0.000 0.954 132 K CA -0.686 55.600 56.287 -0.002 0.000 0.824 132 K CB 2.707 35.207 32.500 -0.000 0.000 1.167 132 K HN 0.774 nan 8.250 nan 0.000 0.431 133 A N 2.346 125.164 122.820 -0.004 0.000 2.371 133 A HA 0.636 4.957 4.320 0.002 0.000 0.311 133 A C -1.061 176.518 177.584 -0.008 0.000 1.068 133 A CA -0.765 51.268 52.037 -0.007 0.000 0.744 133 A CB 1.041 20.038 19.000 -0.006 0.000 1.239 133 A HN 0.484 nan 8.150 nan 0.000 0.435 134 K N 0.752 121.146 120.400 -0.009 0.000 2.482 134 K HA 0.651 4.973 4.320 0.002 0.000 0.257 134 K C -0.149 176.443 176.600 -0.014 0.000 0.969 134 K CA -0.354 55.927 56.287 -0.010 0.000 0.842 134 K CB 2.115 34.612 32.500 -0.006 0.000 1.359 134 K HN 0.928 nan 8.250 nan 0.000 0.441 135 T N -2.111 112.434 114.554 -0.015 0.000 2.910 135 T HA 0.313 4.664 4.350 0.002 0.000 0.279 135 T C 0.486 175.173 174.700 -0.021 0.000 0.989 135 T CA -0.423 61.667 62.100 -0.018 0.000 0.968 135 T CB 0.957 69.817 68.868 -0.015 0.000 1.135 135 T HN 0.409 nan 8.240 nan 0.000 0.562 136 N N 0.087 118.770 118.700 -0.028 0.000 2.273 136 N HA 0.139 4.880 4.740 0.002 0.000 0.231 136 N C -0.342 175.146 175.510 -0.036 0.000 1.134 136 N CA -0.131 52.894 53.050 -0.041 0.000 0.856 136 N CB -0.315 38.130 38.487 -0.071 0.000 1.068 136 N HN 0.641 nan 8.380 nan 0.000 0.510 137 E N 1.049 121.235 120.200 -0.024 0.000 2.440 137 E HA -0.277 4.075 4.350 0.002 0.000 0.246 137 E C -0.582 176.007 176.600 -0.018 0.000 1.165 137 E CA 0.490 56.879 56.400 -0.018 0.000 0.726 137 E CB -0.984 28.705 29.700 -0.018 0.000 1.271 137 E HN 0.450 nan 8.360 nan 0.000 0.397 138 K N -2.321 118.068 120.400 -0.018 0.000 3.209 138 K HA -0.216 4.105 4.320 0.002 0.000 0.289 138 K C 0.288 176.875 176.600 -0.021 0.000 1.191 138 K CA 1.052 57.331 56.287 -0.013 0.000 0.851 138 K CB -1.768 30.730 32.500 -0.004 0.000 1.242 138 K HN 0.322 nan 8.250 nan 0.000 0.480 139 L N 0.566 121.765 121.223 -0.041 0.000 2.309 139 L HA 0.513 4.854 4.340 0.002 0.000 0.282 139 L C 1.326 178.139 176.870 -0.096 0.000 1.036 139 L CA 0.624 55.432 54.840 -0.053 0.000 0.806 139 L CB 1.679 43.705 42.059 -0.056 0.000 1.220 139 L HN 0.426 nan 8.230 nan 0.000 0.429 140 G N 1.829 110.582 108.800 -0.078 0.000 2.698 140 G HA2 -0.375 3.587 3.960 0.002 0.000 0.233 140 G HA3 -0.375 3.587 3.960 0.002 0.000 0.233 140 G C 0.163 175.012 174.900 -0.086 0.000 1.352 140 G CA 0.579 45.610 45.100 -0.115 0.000 0.879 140 G HN 0.840 nan 8.290 nan 0.000 0.567 141 Y N -1.203 119.115 120.300 0.029 0.000 2.274 141 Y HA 0.225 4.777 4.550 0.002 0.000 0.290 141 Y C 2.759 178.679 175.900 0.033 0.000 1.145 141 Y CA 1.659 59.778 58.100 0.032 0.000 1.203 141 Y CB -0.667 37.814 38.460 0.035 0.000 0.984 141 Y HN 0.377 nan 8.280 nan 0.000 0.533 142 L N 0.663 121.738 121.223 -0.246 0.000 2.056 142 L HA -0.046 4.295 4.340 0.002 0.000 0.207 142 L C 2.781 179.633 176.870 -0.030 0.000 1.078 142 L CA 1.273 56.067 54.840 -0.076 0.000 0.749 142 L CB -1.042 40.918 42.059 -0.166 0.000 0.901 142 L HN 0.496 nan 8.230 nan 0.000 0.433 143 G N -0.343 108.418 108.800 -0.065 0.000 2.443 143 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 143 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 143 G C 1.668 176.574 174.900 0.011 0.000 1.131 143 G CA 0.126 45.210 45.100 -0.027 0.000 0.775 143 G HN 0.292 nan 8.290 nan 0.000 0.547 144 R N -0.068 120.451 120.500 0.032 0.000 2.310 144 R HA 0.202 4.543 4.340 0.002 0.000 0.202 144 R C 1.588 177.933 176.300 0.074 0.000 0.933 144 R CA 0.413 56.546 56.100 0.055 0.000 1.054 144 R CB 0.144 30.486 30.300 0.069 0.000 0.985 144 R HN 0.331 nan 8.270 nan 0.000 0.489 145 G N 1.696 110.545 108.800 0.082 0.000 2.176 145 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 145 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 145 G C 0.368 175.342 174.900 0.123 0.000 1.024 145 G CA 0.376 45.537 45.100 0.102 0.000 0.755 145 G HN 0.450 nan 8.290 nan 0.000 0.507 146 E N -0.680 119.604 120.200 0.142 0.000 2.385 146 E HA 0.382 4.733 4.350 0.002 0.000 0.194 146 E C 1.477 178.162 176.600 0.142 0.000 1.013 146 E CA 0.586 57.069 56.400 0.138 0.000 0.866 146 E CB 0.436 30.227 29.700 0.152 0.000 0.832 146 E HN 0.769 nan 8.360 nan 0.000 0.500 147 G N 0.226 109.133 108.800 0.179 0.000 2.600 147 G HA2 0.579 4.540 3.960 0.002 0.000 0.293 147 G HA3 0.579 4.540 3.960 0.002 0.000 0.293 147 G C -1.587 173.396 174.900 0.139 0.000 1.408 147 G CA -0.821 44.374 45.100 0.158 0.000 0.782 147 G HN -0.021 nan 8.290 nan 0.000 0.482 148 I N 0.449 121.082 120.570 0.104 0.000 2.533 148 I HA 0.409 4.581 4.170 0.002 0.000 0.290 148 I C -0.422 175.721 176.117 0.044 0.000 1.056 148 I CA -0.633 60.702 61.300 0.057 0.000 1.057 148 I CB 2.416 40.424 38.000 0.014 0.000 1.240 148 I HN 0.618 nan 8.210 nan 0.000 0.423 149 E N 4.933 125.148 120.200 0.025 0.000 2.202 149 E HA 0.805 5.156 4.350 0.002 0.000 0.272 149 E C -1.436 175.136 176.600 -0.046 0.000 0.951 149 E CA -0.641 55.738 56.400 -0.035 0.000 0.813 149 E CB 2.169 31.888 29.700 0.031 0.000 1.151 149 E HN 0.725 nan 8.360 nan 0.000 0.398 150 A N 3.408 126.170 122.820 -0.097 0.000 2.435 150 A HA 0.505 4.826 4.320 0.002 0.000 0.304 150 A C -1.232 176.340 177.584 -0.021 0.000 1.064 150 A CA -0.684 51.327 52.037 -0.043 0.000 0.727 150 A CB 1.733 20.713 19.000 -0.033 0.000 1.284 150 A HN 0.675 nan 8.150 nan 0.000 0.415 151 Q N -0.250 119.572 119.800 0.036 0.000 2.394 151 Q HA 0.752 5.093 4.340 0.002 0.000 0.273 151 Q C -0.693 175.339 176.000 0.054 0.000 1.089 151 Q CA -0.780 55.072 55.803 0.082 0.000 0.812 151 Q CB 2.598 31.396 28.738 0.100 0.000 1.353 151 Q HN 1.119 nan 8.270 nan 0.000 0.438 152 A N 0.765 123.621 122.820 0.060 0.000 2.572 152 A HA 0.927 5.249 4.320 0.002 0.000 0.295 152 A C -1.752 175.854 177.584 0.036 0.000 1.072 152 A CA -0.473 51.587 52.037 0.038 0.000 0.691 152 A CB 1.817 20.835 19.000 0.031 0.000 1.291 152 A HN 0.696 nan 8.150 nan 0.000 0.404 153 A N 0.023 122.856 122.820 0.021 0.000 2.414 153 A HA 0.957 5.279 4.320 0.002 0.000 0.306 153 A C -0.344 177.243 177.584 0.006 0.000 1.054 153 A CA 0.018 52.065 52.037 0.015 0.000 0.724 153 A CB 1.463 20.471 19.000 0.012 0.000 1.267 153 A HN 2.536 nan 8.150 nan 0.000 0.418 154 A N 1.087 123.908 122.820 0.001 0.000 2.422 154 A HA 0.719 5.040 4.320 0.002 0.000 0.302 154 A C -1.544 176.042 177.584 0.003 0.000 1.041 154 A CA -0.413 51.621 52.037 -0.004 0.000 0.708 154 A CB 1.336 20.323 19.000 -0.021 0.000 1.257 154 A HN 1.682 nan 8.150 nan 0.000 0.414 155 L N 3.187 124.424 121.223 0.023 0.000 2.333 155 L HA 0.814 5.155 4.340 0.002 0.000 0.280 155 L C -0.299 176.624 176.870 0.088 0.000 1.004 155 L CA -0.359 54.518 54.840 0.062 0.000 0.820 155 L CB 1.745 43.847 42.059 0.071 0.000 1.247 155 L HN 1.080 nan 8.230 nan 0.000 0.416 156 V N 3.164 123.137 119.914 0.099 0.000 3.141 156 V HA 0.912 5.033 4.120 0.002 0.000 0.312 156 V C -1.433 174.762 176.094 0.167 0.000 1.157 156 V CA -0.778 61.582 62.300 0.101 0.000 1.041 156 V CB 1.922 33.730 31.823 -0.026 0.000 1.071 156 V HN 0.685 nan 8.190 nan 0.000 0.441 157 V N 2.164 122.168 119.914 0.150 0.000 2.932 157 V HA 0.777 4.899 4.120 0.002 0.000 0.307 157 V C -0.316 175.832 176.094 0.090 0.000 1.147 157 V CA -0.328 61.960 62.300 -0.021 0.000 0.951 157 V CB 2.247 33.789 31.823 -0.468 0.000 1.031 157 V HN 1.396 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.508 120.500 0.014 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 158 R CB 0.000 30.015 30.300 -0.475 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535