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 1oru_1_A DATA FIRST_RESID 2 DATA SEQUENCE WKRXTAKAEG LYIADTKSFV TKQXDKLDFD YGGIPGDLHF GLTKKAGARE DATA SEQUENCE PXFSRGTEIF NRRQISIVSI EECNEIALKX GVPRILPEWL GANVAVSGXP DATA SEQUENCE DLTSLKEGSR IIFPSGAALL CEGENDPCIQ PGEVIQSYYP DQPKLASAFV DATA SEQUENCE RHALGIRGIV CIVERPGAVY TGDEIEVHSY Q 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.559 176.519 0.066 0.000 1.175 2 W CA 0.000 57.402 57.345 0.096 0.000 1.226 2 W CB 0.000 29.547 29.460 0.145 0.000 1.126 3 K N 2.825 123.376 120.400 0.252 0.000 2.213 3 K HA 0.809 5.129 4.320 0.000 0.000 0.270 3 K C 0.015 176.684 176.600 0.115 0.000 1.002 3 K CA -0.798 55.572 56.287 0.138 0.000 0.868 3 K CB 2.057 34.595 32.500 0.062 0.000 1.093 3 K HN 0.364 nan 8.250 nan 0.000 0.454 7 A N 2.204 124.983 122.820 -0.069 0.000 2.548 7 A HA 1.005 5.326 4.320 0.000 0.000 0.282 7 A C -1.388 176.159 177.584 -0.061 0.000 1.288 7 A CA -0.821 51.184 52.037 -0.053 0.000 0.748 7 A CB 1.810 20.781 19.000 -0.048 0.000 1.339 7 A HN 0.751 nan 8.150 nan 0.000 0.475 8 K N -0.665 119.711 120.400 -0.041 0.000 2.498 8 K HA 0.656 4.976 4.320 0.000 0.000 0.254 8 K C -1.219 175.382 176.600 0.002 0.000 0.933 8 K CA -0.379 55.892 56.287 -0.027 0.000 0.806 8 K CB 2.137 34.633 32.500 -0.006 0.000 1.301 8 K HN 1.095 nan 8.250 nan 0.000 0.432 9 A N 3.820 126.657 122.820 0.029 0.000 2.506 9 A HA 0.198 4.518 4.320 0.000 0.000 0.320 9 A C 0.507 178.137 177.584 0.076 0.000 1.424 9 A CA -0.368 51.731 52.037 0.103 0.000 1.044 9 A CB 0.320 19.468 19.000 0.247 0.000 1.140 9 A HN 0.864 nan 8.150 nan 0.000 0.538 10 E N 2.051 122.290 120.200 0.065 0.000 2.107 10 E HA -0.014 4.336 4.350 0.000 0.000 0.191 10 E C 0.991 177.598 176.600 0.012 0.000 0.982 10 E CA 1.310 57.735 56.400 0.042 0.000 0.809 10 E CB 0.255 29.985 29.700 0.051 0.000 0.756 10 E HN 0.749 nan 8.360 nan 0.000 0.459 11 G N 0.005 108.812 108.800 0.011 0.000 2.696 11 G HA2 0.589 4.550 3.960 0.000 0.000 0.295 11 G HA3 0.589 4.550 3.960 0.000 0.000 0.295 11 G C -1.294 173.391 174.900 -0.357 0.000 1.398 11 G CA -0.670 44.302 45.100 -0.214 0.000 0.920 11 G HN -0.043 nan 8.290 nan 0.000 0.492 12 L N 0.461 121.279 121.223 -0.674 0.000 2.362 12 L HA 0.689 5.029 4.340 0.000 0.000 0.271 12 L C -1.198 175.243 176.870 -0.715 0.000 1.002 12 L CA -0.969 53.608 54.840 -0.439 0.000 0.818 12 L CB 2.227 44.139 42.059 -0.245 0.000 1.298 12 L HN 0.606 nan 8.230 nan 0.000 0.420 13 Y N 2.292 122.621 120.300 0.048 0.000 2.571 13 Y HA 0.647 5.197 4.550 0.000 0.000 0.341 13 Y C -0.596 175.344 175.900 0.066 0.000 1.076 13 Y CA -0.740 57.389 58.100 0.049 0.000 1.029 13 Y CB 2.506 41.001 38.460 0.058 0.000 1.308 13 Y HN 0.368 nan 8.280 nan 0.000 0.461 14 I N 1.297 121.996 120.570 0.215 0.000 2.730 14 I HA 0.823 4.994 4.170 0.000 0.000 0.298 14 I C -1.089 175.114 176.117 0.144 0.000 1.089 14 I CA -1.059 60.332 61.300 0.152 0.000 1.041 14 I CB 1.873 39.920 38.000 0.078 0.000 1.235 14 I HN 0.826 nan 8.210 nan 0.000 0.423 15 A N 5.189 128.091 122.820 0.137 0.000 2.540 15 A HA 0.278 4.598 4.320 0.000 0.000 0.340 15 A C 0.272 177.895 177.584 0.066 0.000 1.424 15 A CA -0.545 51.562 52.037 0.116 0.000 0.940 15 A CB -0.307 18.784 19.000 0.153 0.000 1.149 15 A HN 0.764 nan 8.150 nan 0.000 0.505 16 D N 1.695 122.124 120.400 0.047 0.000 2.340 16 D HA -0.040 4.600 4.640 0.000 0.000 0.220 16 D C 0.668 176.975 176.300 0.012 0.000 1.039 16 D CA 1.073 55.086 54.000 0.023 0.000 0.866 16 D CB 0.058 40.867 40.800 0.015 0.000 0.913 16 D HN 0.479 nan 8.370 nan 0.000 0.523 17 T N -2.659 111.903 114.554 0.013 0.000 2.676 17 T HA 0.418 4.768 4.350 0.000 0.000 0.269 17 T C 0.684 175.382 174.700 -0.003 0.000 0.952 17 T CA -0.678 61.423 62.100 0.002 0.000 1.040 17 T CB 1.571 70.437 68.868 -0.003 0.000 1.352 17 T HN -0.333 nan 8.240 nan 0.000 0.554 18 K N 0.818 121.213 120.400 -0.008 0.000 2.365 18 K HA 0.256 4.576 4.320 0.000 0.000 0.199 18 K C 1.171 177.772 176.600 0.002 0.000 1.045 18 K CA 0.290 56.572 56.287 -0.008 0.000 0.962 18 K CB -0.386 32.109 32.500 -0.008 0.000 0.759 18 K HN 0.540 nan 8.250 nan 0.000 0.469 19 S N 0.461 116.149 115.700 -0.019 0.000 2.564 19 S HA 0.064 4.535 4.470 0.000 0.000 0.278 19 S C 0.757 175.363 174.600 0.010 0.000 1.333 19 S CA -0.705 57.453 58.200 -0.069 0.000 1.048 19 S CB 0.231 63.365 63.200 -0.111 0.000 0.900 19 S HN 0.310 nan 8.310 nan 0.000 0.505 20 F N 3.654 123.634 119.950 0.050 0.000 2.789 20 F HA 0.420 4.947 4.527 0.000 0.000 0.300 20 F C 0.242 176.101 175.800 0.098 0.000 1.132 20 F CA -0.689 57.368 58.000 0.094 0.000 1.404 20 F CB -0.746 38.331 39.000 0.128 0.000 1.114 20 F HN 0.205 nan 8.300 nan 0.000 0.584 21 V N 3.447 123.304 119.914 -0.096 0.000 2.439 21 V HA 0.150 4.270 4.120 0.000 0.000 0.271 21 V C 0.813 176.967 176.094 0.100 0.000 1.040 21 V CA -0.053 62.269 62.300 0.036 0.000 1.002 21 V CB 0.016 31.799 31.823 -0.067 0.000 1.000 21 V HN 0.531 nan 8.190 nan 0.000 0.477 22 T N 3.226 117.862 114.554 0.136 0.000 2.816 22 T HA 0.546 4.896 4.350 0.000 0.000 0.282 22 T C -0.350 174.440 174.700 0.150 0.000 0.993 22 T CA -0.902 61.284 62.100 0.143 0.000 0.994 22 T CB 1.150 70.120 68.868 0.169 0.000 1.025 22 T HN 0.754 nan 8.240 nan 0.000 0.529 23 K N 0.754 121.270 120.400 0.193 0.000 2.324 23 K HA 0.447 4.768 4.320 0.000 0.000 0.253 23 K C -0.183 176.567 176.600 0.250 0.000 0.932 23 K CA -1.000 55.404 56.287 0.195 0.000 0.799 23 K CB 2.170 34.737 32.500 0.113 0.000 1.154 23 K HN 0.724 nan 8.250 nan 0.000 0.425 27 K N 0.922 121.256 120.400 -0.111 0.000 2.551 27 K HA 0.641 4.961 4.320 0.000 0.000 0.269 27 K C -1.890 174.540 176.600 -0.284 0.000 0.949 27 K CA -0.520 55.630 56.287 -0.229 0.000 0.849 27 K CB 2.119 34.520 32.500 -0.166 0.000 1.411 27 K HN -0.084 nan 8.250 nan 0.000 0.432 28 L N 1.808 122.763 121.223 -0.447 0.000 2.434 28 L HA 0.423 4.764 4.340 0.000 0.000 0.260 28 L C -1.264 175.293 176.870 -0.522 0.000 0.983 28 L CA -1.078 53.524 54.840 -0.396 0.000 0.820 28 L CB 2.417 44.256 42.059 -0.366 0.000 1.361 28 L HN 0.667 nan 8.230 nan 0.000 0.410 29 D N 1.792 122.001 120.400 -0.317 0.000 2.233 29 D HA 0.417 5.058 4.640 0.000 0.000 0.240 29 D C -0.988 175.278 176.300 -0.056 0.000 1.074 29 D CA -0.106 53.734 54.000 -0.266 0.000 0.838 29 D CB 1.912 42.603 40.800 -0.181 0.000 1.124 29 D HN 0.001 nan 8.370 nan 0.000 0.475 30 F N 1.659 121.477 119.950 -0.221 0.000 2.420 30 F HA 0.339 4.866 4.527 0.001 0.000 0.342 30 F C 0.700 176.408 175.800 -0.153 0.000 1.113 30 F CA -0.878 57.020 58.000 -0.169 0.000 1.059 30 F CB 1.317 40.195 39.000 -0.204 0.000 1.128 30 F HN 0.139 nan 8.300 nan 0.000 0.475 31 D N 0.807 121.270 120.400 0.104 0.000 2.579 31 D HA 0.263 4.903 4.640 0.000 0.000 0.257 31 D C -1.287 175.043 176.300 0.048 0.000 1.176 31 D CA -0.549 53.446 54.000 -0.009 0.000 0.914 31 D CB 1.308 42.160 40.800 0.087 0.000 1.431 31 D HN 0.133 nan 8.370 nan 0.000 0.454 32 Y N 0.711 121.105 120.300 0.156 0.000 2.721 32 Y HA 0.326 4.877 4.550 0.001 0.000 0.329 32 Y C 1.850 177.794 175.900 0.073 0.000 1.211 32 Y CA 1.639 59.799 58.100 0.100 0.000 1.512 32 Y CB 0.288 38.793 38.460 0.075 0.000 1.249 32 Y HN 0.621 nan 8.280 nan 0.000 0.549 33 G N 0.462 109.332 108.800 0.117 0.000 2.238 33 G HA2 0.146 4.106 3.960 0.000 0.000 0.217 33 G HA3 0.146 4.106 3.960 0.000 0.000 0.217 33 G C 0.496 175.359 174.900 -0.062 0.000 0.996 33 G CA -0.070 44.905 45.100 -0.207 0.000 0.632 33 G HN 1.750 nan 8.290 nan 0.000 0.503 34 G N -0.578 108.368 108.800 0.244 0.000 2.301 34 G HA2 0.206 4.167 3.960 0.000 0.000 0.194 34 G HA3 0.206 4.167 3.960 0.000 0.000 0.194 34 G C -0.590 174.530 174.900 0.367 0.000 1.266 34 G CA -0.241 45.018 45.100 0.265 0.000 1.210 34 G HN 1.089 nan 8.290 nan 0.000 0.524 35 I N 3.015 123.754 120.570 0.283 0.000 2.297 35 I HA 0.337 4.507 4.170 0.000 0.000 0.291 35 I C -2.157 173.757 176.117 -0.339 0.000 1.033 35 I CA -1.807 59.532 61.300 0.065 0.000 1.253 35 I CB 1.847 39.921 38.000 0.124 0.000 1.396 35 I HN 0.095 nan 8.210 nan 0.000 0.476 36 P HA 0.012 nan 4.420 nan 0.000 0.262 36 P C 0.907 177.914 177.300 -0.488 0.000 1.182 36 P CA 0.792 63.227 63.100 -1.107 0.000 0.761 36 P CB 0.609 31.898 31.700 -0.686 0.000 0.795 37 G N 1.927 110.508 108.800 -0.365 0.000 2.199 37 G HA2 -0.250 3.711 3.960 0.000 0.000 0.254 37 G HA3 -0.250 3.711 3.960 0.000 0.000 0.254 37 G C 0.158 175.033 174.900 -0.042 0.000 0.982 37 G CA 0.237 45.259 45.100 -0.131 0.000 0.632 37 G HN 0.641 nan 8.290 nan 0.000 0.529 38 D N -0.514 119.877 120.400 -0.014 0.000 2.313 38 D HA 0.487 5.127 4.640 0.000 0.000 0.247 38 D C 1.635 177.987 176.300 0.087 0.000 1.094 38 D CA -0.339 53.704 54.000 0.070 0.000 0.925 38 D CB 0.670 41.547 40.800 0.127 0.000 1.188 38 D HN 0.096 nan 8.370 nan 0.000 0.430 39 L N 2.689 123.929 121.223 0.028 0.000 2.127 39 L HA -0.095 4.245 4.340 0.000 0.000 0.211 39 L C 0.843 177.558 176.870 -0.258 0.000 1.089 39 L CA 1.973 56.737 54.840 -0.127 0.000 0.757 39 L CB -0.597 41.331 42.059 -0.219 0.000 0.899 39 L HN 0.572 nan 8.230 nan 0.000 0.434 40 H N -2.499 116.630 119.070 0.097 0.000 2.487 40 H HA 0.181 4.738 4.556 0.000 0.000 0.290 40 H C -0.451 174.917 175.328 0.068 0.000 1.081 40 H CA -0.552 55.529 56.048 0.055 0.000 1.116 40 H CB -0.106 29.673 29.762 0.028 0.000 1.560 40 H HN 0.202 nan 8.280 nan 0.000 0.548 41 F N 1.680 121.648 119.950 0.029 0.000 2.429 41 F HA 0.498 5.025 4.527 0.001 0.000 0.348 41 F C 0.834 176.622 175.800 -0.019 0.000 1.109 41 F CA 0.738 58.741 58.000 0.006 0.000 1.232 41 F CB 0.432 39.437 39.000 0.009 0.000 1.157 41 F HN 0.269 nan 8.300 nan 0.000 0.564 42 G N 4.644 112.858 108.800 -0.977 0.000 2.317 42 G HA2 0.059 4.019 3.960 0.000 0.000 0.445 42 G HA3 0.059 4.019 3.960 0.000 0.000 0.445 42 G C -0.854 173.742 174.900 -0.506 0.000 1.486 42 G CA -0.459 44.193 45.100 -0.747 0.000 0.991 42 G HN 1.023 nan 8.290 nan 0.000 0.660 43 L N 0.304 121.310 121.223 -0.362 0.000 2.156 43 L HA 0.330 4.670 4.340 0.000 0.000 0.208 43 L C 1.718 178.421 176.870 -0.277 0.000 1.095 43 L CA 2.919 57.623 54.840 -0.228 0.000 0.770 43 L CB -0.378 41.631 42.059 -0.084 0.000 0.914 43 L HN 1.261 nan 8.230 nan 0.000 0.439 44 T N -2.062 112.355 114.554 -0.230 0.000 2.888 44 T HA 0.642 4.992 4.350 0.000 0.000 0.288 44 T C -0.620 173.966 174.700 -0.190 0.000 1.063 44 T CA -0.701 61.280 62.100 -0.199 0.000 1.010 44 T CB 2.273 71.076 68.868 -0.108 0.000 1.214 44 T HN 0.375 nan 8.240 nan 0.000 0.533 45 K N -0.297 120.008 120.400 -0.159 0.000 2.548 45 K HA 0.606 4.926 4.320 0.000 0.000 0.282 45 K C -1.583 174.960 176.600 -0.096 0.000 1.006 45 K CA -1.308 54.912 56.287 -0.112 0.000 0.892 45 K CB 1.578 34.016 32.500 -0.104 0.000 1.499 45 K HN 0.523 nan 8.250 nan 0.000 0.433 46 K N 0.885 121.249 120.400 -0.060 0.000 2.201 46 K HA 0.464 4.784 4.320 0.000 0.000 0.278 46 K C -0.366 176.212 176.600 -0.036 0.000 1.027 46 K CA -0.738 55.520 56.287 -0.049 0.000 0.909 46 K CB 1.707 34.193 32.500 -0.023 0.000 1.062 46 K HN 0.685 nan 8.250 nan 0.000 0.465 47 A N 2.169 124.964 122.820 -0.042 0.000 2.483 47 A HA 0.501 4.821 4.320 0.000 0.000 0.238 47 A C 0.463 178.075 177.584 0.048 0.000 1.070 47 A CA 0.490 52.534 52.037 0.010 0.000 0.770 47 A CB 0.333 19.366 19.000 0.054 0.000 1.008 47 A HN 0.860 nan 8.150 nan 0.000 0.497 48 G N -1.114 107.726 108.800 0.067 0.000 3.085 48 G HA2 0.553 4.514 3.960 0.000 0.000 0.264 48 G HA3 0.553 4.514 3.960 0.000 0.000 0.264 48 G C 0.837 175.775 174.900 0.064 0.000 1.206 48 G CA 0.275 45.410 45.100 0.058 0.000 0.809 48 G HN 1.321 nan 8.290 nan 0.000 0.592 49 A N -0.475 122.374 122.820 0.047 0.000 2.019 49 A HA 0.024 4.344 4.320 0.000 0.000 0.219 49 A C 2.228 179.836 177.584 0.041 0.000 1.164 49 A CA 1.614 53.676 52.037 0.041 0.000 0.644 49 A CB -0.335 18.683 19.000 0.031 0.000 0.805 49 A HN 0.491 nan 8.150 nan 0.000 0.449 50 R N -0.500 120.026 120.500 0.044 0.000 2.193 50 R HA -0.004 4.336 4.340 0.000 0.000 0.213 50 R C -0.268 176.073 176.300 0.070 0.000 1.055 50 R CA 1.012 57.138 56.100 0.042 0.000 0.995 50 R CB 0.056 30.373 30.300 0.029 0.000 0.893 50 R HN 0.447 nan 8.270 nan 0.000 0.459 51 E N 0.634 120.899 120.200 0.108 0.000 3.406 51 E HA 0.162 4.512 4.350 0.000 0.000 0.210 51 E C -2.336 174.362 176.600 0.163 0.000 1.167 51 E CA -1.718 54.796 56.400 0.189 0.000 1.132 51 E CB 0.862 30.763 29.700 0.334 0.000 1.309 51 E HN 0.117 nan 8.360 nan 0.000 0.424 55 S N 1.208 117.037 115.700 0.215 0.000 2.549 55 S HA 0.272 4.742 4.470 0.000 0.000 0.279 55 S C 0.136 174.803 174.600 0.111 0.000 1.321 55 S CA -0.542 57.730 58.200 0.119 0.000 1.054 55 S CB 0.571 63.823 63.200 0.087 0.000 0.899 55 S HN 0.612 nan 8.310 nan 0.000 0.497 56 R N 1.446 121.993 120.500 0.078 0.000 2.537 56 R HA 0.196 4.537 4.340 0.000 0.000 0.281 56 R C 1.337 177.664 176.300 0.044 0.000 0.988 56 R CA 1.330 57.466 56.100 0.061 0.000 1.077 56 R CB -0.493 29.834 30.300 0.045 0.000 0.932 56 R HN 0.977 nan 8.270 nan 0.000 0.409 57 G N 2.485 111.304 108.800 0.031 0.000 2.195 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 57 G C 0.136 175.034 174.900 -0.003 0.000 0.984 57 G CA 0.288 45.395 45.100 0.012 0.000 0.633 57 G HN 0.681 nan 8.290 nan 0.000 0.525 58 T N 1.307 115.863 114.554 0.002 0.000 2.902 58 T HA 0.368 4.718 4.350 0.000 0.000 0.301 58 T C 0.398 175.038 174.700 -0.100 0.000 1.012 58 T CA 0.535 62.617 62.100 -0.029 0.000 1.151 58 T CB 1.464 70.333 68.868 0.001 0.000 0.946 58 T HN 0.456 nan 8.240 nan 0.000 0.542 59 E N 3.527 123.671 120.200 -0.094 0.000 2.257 59 E HA 0.369 4.720 4.350 0.000 0.000 0.278 59 E C -0.085 176.408 176.600 -0.178 0.000 1.049 59 E CA -0.416 55.917 56.400 -0.112 0.000 0.876 59 E CB 0.240 29.898 29.700 -0.071 0.000 1.035 59 E HN 0.619 nan 8.360 nan 0.000 0.419 60 I N 0.682 121.125 120.570 -0.212 0.000 3.174 60 I HA 0.495 4.665 4.170 0.000 0.000 0.313 60 I C -0.507 175.543 176.117 -0.111 0.000 1.155 60 I CA -1.425 59.724 61.300 -0.251 0.000 0.977 60 I CB 1.081 38.774 38.000 -0.513 0.000 1.248 60 I HN 0.406 nan 8.210 nan 0.000 0.453 61 F N 2.980 122.829 119.950 -0.168 0.000 2.563 61 F HA 0.198 4.726 4.527 0.000 0.000 0.363 61 F C 0.544 176.289 175.800 -0.093 0.000 1.123 61 F CA 0.157 58.091 58.000 -0.110 0.000 1.307 61 F CB 0.290 39.242 39.000 -0.080 0.000 1.115 61 F HN 0.644 nan 8.300 nan 0.000 0.592 62 N N 5.429 123.461 118.700 -1.113 0.000 2.555 62 N HA 0.102 4.842 4.740 0.000 0.000 0.244 62 N C 0.884 175.833 175.510 -0.935 0.000 1.114 62 N CA 0.028 52.603 53.050 -0.793 0.000 0.963 62 N CB 0.133 38.292 38.487 -0.546 0.000 1.276 62 N HN 0.796 nan 8.380 nan 0.000 0.510 63 R N 2.708 122.956 120.500 -0.421 0.000 2.161 63 R HA 0.140 4.481 4.340 0.000 0.000 0.213 63 R C -0.054 176.199 176.300 -0.078 0.000 1.055 63 R CA 0.627 56.674 56.100 -0.087 0.000 0.996 63 R CB 0.294 30.656 30.300 0.104 0.000 0.901 63 R HN 0.395 nan 8.270 nan 0.000 0.456 64 R N 1.131 121.561 120.500 -0.116 0.000 3.956 64 R HA 0.112 4.453 4.340 0.000 0.000 0.237 64 R C 0.653 176.880 176.300 -0.122 0.000 1.552 64 R CA -0.173 55.862 56.100 -0.108 0.000 1.529 64 R CB 0.693 30.921 30.300 -0.120 0.000 1.376 64 R HN 0.293 nan 8.270 nan 0.000 0.733 65 Q N 0.424 120.160 119.800 -0.107 0.000 2.137 65 Q HA 0.081 4.422 4.340 0.000 0.000 0.198 65 Q C 0.340 176.301 176.000 -0.065 0.000 0.960 65 Q CA 0.815 56.571 55.803 -0.078 0.000 0.847 65 Q CB 0.594 29.278 28.738 -0.091 0.000 0.915 65 Q HN 0.305 nan 8.270 nan 0.000 0.448 66 I N -0.195 120.314 120.570 -0.103 0.000 2.533 66 I HA 0.236 4.407 4.170 0.000 0.000 0.290 66 I C -0.737 175.345 176.117 -0.058 0.000 1.056 66 I CA -0.456 60.782 61.300 -0.103 0.000 1.057 66 I CB 1.976 39.833 38.000 -0.239 0.000 1.240 66 I HN -0.160 nan 8.210 nan 0.000 0.423 67 S N 6.938 122.626 115.700 -0.019 0.000 2.451 67 S HA 0.796 5.267 4.470 0.000 0.000 0.301 67 S C -0.694 173.942 174.600 0.060 0.000 1.116 67 S CA -0.453 57.744 58.200 -0.005 0.000 1.093 67 S CB 0.640 63.819 63.200 -0.035 0.000 1.017 67 S HN 0.414 nan 8.310 nan 0.000 0.482 68 I N 4.784 125.392 120.570 0.064 0.000 2.545 68 I HA 0.585 4.755 4.170 0.000 0.000 0.292 68 I C -0.531 175.634 176.117 0.081 0.000 1.040 68 I CA -1.107 60.252 61.300 0.100 0.000 1.068 68 I CB 2.109 40.178 38.000 0.114 0.000 1.251 68 I HN 0.513 nan 8.210 nan 0.000 0.424 69 V N 1.657 121.625 119.914 0.089 0.000 3.040 69 V HA 0.800 4.920 4.120 0.000 0.000 0.312 69 V C -0.259 175.879 176.094 0.073 0.000 1.115 69 V CA -0.637 61.705 62.300 0.070 0.000 0.998 69 V CB 1.786 33.642 31.823 0.056 0.000 1.042 69 V HN 0.817 nan 8.190 nan 0.000 0.433 70 S N 2.653 118.387 115.700 0.058 0.000 2.509 70 S HA 0.560 5.031 4.470 0.000 0.000 0.297 70 S C 0.833 175.457 174.600 0.040 0.000 1.118 70 S CA -0.843 57.388 58.200 0.051 0.000 1.074 70 S CB 1.463 64.687 63.200 0.041 0.000 1.038 70 S HN 0.712 nan 8.310 nan 0.000 0.498 71 I N 2.080 122.672 120.570 0.036 0.000 2.208 71 I HA -0.137 4.033 4.170 0.000 0.000 0.245 71 I C 2.308 178.436 176.117 0.017 0.000 1.097 71 I CA 1.544 62.858 61.300 0.022 0.000 1.363 71 I CB -1.689 36.324 38.000 0.021 0.000 1.051 71 I HN 0.748 nan 8.210 nan 0.000 0.413 72 E N 0.917 121.129 120.200 0.019 0.000 2.058 72 E HA -0.208 4.142 4.350 0.000 0.000 0.194 72 E C 2.147 178.759 176.600 0.020 0.000 0.997 72 E CA 1.311 57.721 56.400 0.016 0.000 0.801 72 E CB -0.230 29.479 29.700 0.015 0.000 0.746 72 E HN 0.520 nan 8.360 nan 0.000 0.450 73 E N -0.312 119.903 120.200 0.026 0.000 2.150 73 E HA -0.138 4.213 4.350 0.000 0.000 0.193 73 E C 2.078 178.703 176.600 0.042 0.000 0.985 73 E CA 0.909 57.328 56.400 0.031 0.000 0.814 73 E CB -0.144 29.576 29.700 0.034 0.000 0.752 73 E HN 0.281 nan 8.360 nan 0.000 0.466 74 C N 0.965 120.291 119.300 0.043 0.000 2.425 74 C HA -0.090 4.370 4.460 0.000 0.000 0.277 74 C C 2.286 177.303 174.990 0.045 0.000 1.280 74 C CA 0.705 59.755 59.018 0.052 0.000 1.744 74 C CB -1.223 26.528 27.740 0.018 0.000 1.989 74 C HN 0.484 nan 8.230 nan 0.000 0.491 75 N N 0.139 118.853 118.700 0.024 0.000 2.188 75 N HA -0.164 4.576 4.740 0.000 0.000 0.184 75 N C 1.851 177.372 175.510 0.019 0.000 1.018 75 N CA 0.831 53.892 53.050 0.017 0.000 0.858 75 N CB -0.171 38.321 38.487 0.008 0.000 0.989 75 N HN 0.623 nan 8.380 nan 0.000 0.426 76 E N 1.122 121.335 120.200 0.021 0.000 2.077 76 E HA -0.139 4.211 4.350 0.000 0.000 0.193 76 E C 1.921 178.532 176.600 0.019 0.000 0.989 76 E CA 0.756 57.164 56.400 0.014 0.000 0.800 76 E CB 0.097 29.807 29.700 0.016 0.000 0.746 76 E HN 0.324 nan 8.360 nan 0.000 0.452 77 I N 0.793 121.394 120.570 0.051 0.000 2.179 77 I HA -0.280 3.890 4.170 0.000 0.000 0.242 77 I C 2.591 178.755 176.117 0.078 0.000 1.088 77 I CA 0.965 62.317 61.300 0.086 0.000 1.357 77 I CB -0.410 37.692 38.000 0.170 0.000 1.051 77 I HN 0.155 nan 8.210 nan 0.000 0.409 78 A N 0.945 123.812 122.820 0.078 0.000 1.892 78 A HA -0.233 4.087 4.320 0.000 0.000 0.218 78 A C 2.177 179.757 177.584 -0.007 0.000 1.188 78 A CA 1.774 53.846 52.037 0.058 0.000 0.631 78 A CB -0.895 18.137 19.000 0.052 0.000 0.822 78 A HN 0.301 nan 8.150 nan 0.000 0.447 79 L N -0.134 121.076 121.223 -0.022 0.000 2.012 79 L HA -0.104 4.237 4.340 0.000 0.000 0.210 79 L C 1.533 178.338 176.870 -0.108 0.000 1.073 79 L CA 1.602 56.411 54.840 -0.053 0.000 0.748 79 L CB -0.607 41.428 42.059 -0.040 0.000 0.891 79 L HN 0.316 nan 8.230 nan 0.000 0.431 83 V N -2.049 117.759 119.914 -0.177 0.000 2.815 83 V HA 0.790 4.910 4.120 0.000 0.000 0.314 83 V C -0.914 175.067 176.094 -0.188 0.000 1.064 83 V CA -1.971 60.106 62.300 -0.371 0.000 0.952 83 V CB 2.018 33.485 31.823 -0.593 0.000 1.020 83 V HN -0.027 nan 8.190 nan 0.000 0.439 84 P HA -0.085 nan 4.420 nan 0.000 0.218 84 P C 0.160 177.505 177.300 0.074 0.000 1.148 84 P CA 1.250 64.354 63.100 0.007 0.000 0.822 84 P CB 0.178 31.924 31.700 0.078 0.000 0.784 85 R N -2.073 118.533 120.500 0.177 0.000 2.690 85 R HA 0.621 4.962 4.340 0.000 0.000 0.269 85 R C -1.500 174.918 176.300 0.196 0.000 1.037 85 R CA -0.930 55.248 56.100 0.129 0.000 0.877 85 R CB 0.743 31.072 30.300 0.049 0.000 1.255 85 R HN -0.275 nan 8.270 nan 0.000 0.467 86 I N 3.245 123.814 120.570 -0.003 0.000 2.468 86 I HA 0.322 4.492 4.170 0.000 0.000 0.284 86 I C -0.350 175.510 176.117 -0.428 0.000 1.038 86 I CA -0.775 60.496 61.300 -0.048 0.000 1.083 86 I CB 1.648 39.729 38.000 0.136 0.000 1.223 86 I HN 0.570 nan 8.210 nan 0.000 0.443 87 L N 7.802 128.346 121.223 -1.132 0.000 2.326 87 L HA 0.310 4.650 4.340 0.000 0.000 0.278 87 L C -1.254 175.229 176.870 -0.645 0.000 1.092 87 L CA -1.386 52.833 54.840 -1.035 0.000 0.810 87 L CB 0.843 41.917 42.059 -1.643 0.000 1.153 87 L HN 0.251 nan 8.230 nan 0.000 0.439 88 P HA -0.180 nan 4.420 nan 0.000 0.217 88 P C 0.922 177.957 177.300 -0.442 0.000 1.148 88 P CA 1.136 64.005 63.100 -0.384 0.000 0.828 88 P CB 0.330 31.770 31.700 -0.433 0.000 0.783 89 E N -1.555 118.298 120.200 -0.578 0.000 2.085 89 E HA -0.196 4.154 4.350 0.000 0.000 0.194 89 E C 1.695 178.331 176.600 0.060 0.000 0.994 89 E CA 1.157 57.370 56.400 -0.313 0.000 0.801 89 E CB -0.783 28.797 29.700 -0.201 0.000 0.743 89 E HN 0.351 nan 8.360 nan 0.000 0.453 90 W N 0.223 121.461 121.300 -0.103 0.000 2.392 90 W HA -0.013 4.647 4.660 0.000 0.000 0.279 90 W C 1.366 177.941 176.519 0.092 0.000 1.225 90 W CA 0.636 57.972 57.345 -0.014 0.000 1.233 90 W CB -0.709 28.701 29.460 -0.084 0.000 1.122 90 W HN 0.108 nan 8.180 nan 0.000 0.561 91 L N 0.031 121.389 121.223 0.226 0.000 2.592 91 L HA 0.298 4.638 4.340 0.000 0.000 0.227 91 L C 1.697 178.649 176.870 0.136 0.000 1.127 91 L CA 0.571 55.502 54.840 0.151 0.000 0.884 91 L CB -0.929 41.194 42.059 0.107 0.000 1.065 91 L HN 0.144 nan 8.230 nan 0.000 0.457 92 G N 0.939 109.870 108.800 0.219 0.000 2.198 92 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 92 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 92 G C 0.417 175.376 174.900 0.099 0.000 1.025 92 G CA 0.211 45.451 45.100 0.233 0.000 0.769 92 G HN 0.519 nan 8.290 nan 0.000 0.507 93 A N -0.571 122.252 122.820 0.006 0.000 2.407 93 A HA 0.647 4.967 4.320 0.000 0.000 0.248 93 A C 1.240 178.897 177.584 0.121 0.000 1.082 93 A CA 0.413 52.463 52.037 0.023 0.000 0.785 93 A CB 0.333 19.318 19.000 -0.025 0.000 1.020 93 A HN 0.316 nan 8.150 nan 0.000 0.489 94 N N -0.317 118.510 118.700 0.211 0.000 2.414 94 N HA 0.121 4.861 4.740 0.000 0.000 0.177 94 N C -0.591 175.160 175.510 0.402 0.000 1.062 94 N CA 0.741 53.979 53.050 0.313 0.000 0.890 94 N CB 0.752 39.376 38.487 0.228 0.000 1.070 94 N HN 0.370 nan 8.380 nan 0.000 0.454 95 V N 0.712 120.837 119.914 0.351 0.000 2.686 95 V HA 0.646 4.766 4.120 0.000 0.000 0.306 95 V C -0.898 175.381 176.094 0.309 0.000 1.065 95 V CA -1.206 61.300 62.300 0.343 0.000 0.894 95 V CB 1.789 33.822 31.823 0.350 0.000 1.004 95 V HN 0.082 nan 8.190 nan 0.000 0.424 96 A N 4.326 127.346 122.820 0.334 0.000 2.291 96 A HA 0.876 5.197 4.320 0.000 0.000 0.311 96 A C -0.405 177.277 177.584 0.163 0.000 1.224 96 A CA -0.546 51.636 52.037 0.241 0.000 0.821 96 A CB 1.325 20.507 19.000 0.303 0.000 1.172 96 A HN 1.417 nan 8.150 nan 0.000 0.494 97 V N 1.153 121.137 119.914 0.118 0.000 2.850 97 V HA 0.948 5.068 4.120 0.000 0.000 0.315 97 V C 0.111 176.236 176.094 0.052 0.000 1.064 97 V CA -0.148 62.200 62.300 0.079 0.000 0.979 97 V CB 1.463 33.323 31.823 0.062 0.000 1.039 97 V HN 1.252 nan 8.190 nan 0.000 0.452 98 S N 1.040 116.760 115.700 0.033 0.000 2.568 98 S HA 0.992 5.462 4.470 0.000 0.000 0.293 98 S C 0.184 174.790 174.600 0.009 0.000 1.089 98 S CA -0.012 58.201 58.200 0.021 0.000 0.945 98 S CB 1.123 64.334 63.200 0.018 0.000 1.077 98 S HN 2.886 nan 8.310 nan 0.000 0.485 102 D N 0.937 121.348 120.400 0.017 0.000 2.720 102 D HA 0.121 4.761 4.640 0.000 0.000 0.285 102 D C 1.409 177.724 176.300 0.025 0.000 1.359 102 D CA -0.247 53.764 54.000 0.018 0.000 0.818 102 D CB 1.444 42.253 40.800 0.015 0.000 1.108 102 D HN 0.020 nan 8.370 nan 0.000 0.474 103 L N 0.842 122.082 121.223 0.029 0.000 2.051 103 L HA -0.196 4.144 4.340 0.000 0.000 0.214 103 L C 1.944 178.838 176.870 0.039 0.000 1.076 103 L CA 2.018 56.880 54.840 0.037 0.000 0.758 103 L CB -0.944 41.140 42.059 0.041 0.000 0.890 103 L HN -0.071 nan 8.230 nan 0.000 0.433 104 T N -1.100 113.473 114.554 0.032 0.000 2.897 104 T HA -0.135 4.216 4.350 0.000 0.000 0.271 104 T C 1.803 176.521 174.700 0.030 0.000 1.084 104 T CA 1.470 63.587 62.100 0.029 0.000 1.123 104 T CB -0.311 68.569 68.868 0.019 0.000 0.865 104 T HN 0.433 nan 8.240 nan 0.000 0.496 105 S N 0.520 116.238 115.700 0.030 0.000 2.562 105 S HA 0.210 4.680 4.470 0.000 0.000 0.221 105 S C 0.551 175.178 174.600 0.045 0.000 0.975 105 S CA -0.355 57.863 58.200 0.030 0.000 0.918 105 S CB -0.258 62.955 63.200 0.022 0.000 0.772 105 S HN 0.307 nan 8.310 nan 0.000 0.531 106 L N 3.580 124.836 121.223 0.055 0.000 2.584 106 L HA 0.048 4.388 4.340 0.000 0.000 0.272 106 L C 0.127 177.053 176.870 0.094 0.000 1.195 106 L CA 0.428 55.315 54.840 0.079 0.000 0.920 106 L CB -0.027 42.083 42.059 0.085 0.000 1.173 106 L HN 0.002 nan 8.230 nan 0.000 0.489 107 K N 3.827 124.299 120.400 0.120 0.000 2.319 107 K HA 0.109 4.430 4.320 0.000 0.000 0.265 107 K C 0.019 176.710 176.600 0.152 0.000 1.000 107 K CA -0.460 55.914 56.287 0.144 0.000 0.943 107 K CB 0.397 33.015 32.500 0.195 0.000 0.950 107 K HN 0.544 nan 8.250 nan 0.000 0.485 108 E N -0.022 120.241 120.200 0.105 0.000 2.442 108 E HA 0.055 4.405 4.350 0.000 0.000 0.262 108 E C 1.013 177.606 176.600 -0.012 0.000 1.004 108 E CA 1.446 57.878 56.400 0.053 0.000 0.928 108 E CB 0.413 30.128 29.700 0.025 0.000 0.937 108 E HN 0.778 nan 8.360 nan 0.000 0.446 109 G N 1.936 110.731 108.800 -0.008 0.000 2.232 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 109 G C 0.471 175.525 174.900 0.256 0.000 0.996 109 G CA 0.077 45.141 45.100 -0.060 0.000 0.626 109 G HN 0.501 nan 8.290 nan 0.000 0.509 110 S N 0.331 116.214 115.700 0.304 0.000 2.593 110 S HA 0.711 5.181 4.470 0.000 0.000 0.269 110 S C 0.424 175.183 174.600 0.265 0.000 1.334 110 S CA 0.077 58.541 58.200 0.440 0.000 1.015 110 S CB 1.270 64.663 63.200 0.321 0.000 0.912 110 S HN 0.527 nan 8.310 nan 0.000 0.541 111 R N 0.736 121.377 120.500 0.235 0.000 2.740 111 R HA 0.624 4.964 4.340 0.000 0.000 0.282 111 R C -1.070 175.339 176.300 0.181 0.000 0.969 111 R CA -0.331 55.850 56.100 0.135 0.000 0.918 111 R CB 1.061 31.349 30.300 -0.020 0.000 1.175 111 R HN 0.532 nan 8.270 nan 0.000 0.464 112 I N 4.134 124.794 120.570 0.150 0.000 2.410 112 I HA 0.432 4.603 4.170 0.000 0.000 0.286 112 I C -0.575 175.622 176.117 0.133 0.000 1.009 112 I CA -0.416 60.946 61.300 0.103 0.000 1.111 112 I CB 1.284 39.337 38.000 0.088 0.000 1.262 112 I HN 0.359 nan 8.210 nan 0.000 0.443 113 I N 5.751 126.366 120.570 0.075 0.000 2.441 113 I HA 0.433 4.603 4.170 0.000 0.000 0.295 113 I C -0.541 175.579 176.117 0.006 0.000 0.994 113 I CA -0.524 60.859 61.300 0.139 0.000 1.144 113 I CB 1.646 39.738 38.000 0.153 0.000 1.314 113 I HN 0.323 nan 8.210 nan 0.000 0.445 114 F N 5.533 125.536 119.950 0.087 0.000 2.408 114 F HA 0.360 4.887 4.527 0.000 0.000 0.325 114 F C -1.346 174.487 175.800 0.055 0.000 1.082 114 F CA -1.536 56.502 58.000 0.063 0.000 1.032 114 F CB 0.394 39.415 39.000 0.035 0.000 1.259 114 F HN 0.304 nan 8.300 nan 0.000 0.503 115 P HA -0.177 nan 4.420 nan 0.000 0.218 115 P C 1.323 178.708 177.300 0.142 0.000 1.148 115 P CA 1.811 65.001 63.100 0.149 0.000 0.822 115 P CB -0.027 31.752 31.700 0.133 0.000 0.784 116 S N -2.283 113.522 115.700 0.175 0.000 2.481 116 S HA 0.138 4.609 4.470 0.000 0.000 0.231 116 S C 1.771 176.426 174.600 0.092 0.000 0.996 116 S CA 0.981 59.255 58.200 0.124 0.000 0.942 116 S CB -0.983 62.277 63.200 0.100 0.000 0.768 116 S HN 0.294 nan 8.310 nan 0.000 0.520 117 G N 0.684 109.557 108.800 0.122 0.000 2.231 117 G HA2 -0.022 3.938 3.960 0.000 0.000 0.206 117 G HA3 -0.022 3.938 3.960 0.000 0.000 0.206 117 G C 0.286 175.258 174.900 0.120 0.000 0.996 117 G CA -0.159 45.001 45.100 0.100 0.000 0.645 117 G HN 1.280 nan 8.290 nan 0.000 0.498 118 A N 0.281 123.178 122.820 0.128 0.000 2.565 118 A HA 0.692 5.012 4.320 0.000 0.000 0.237 118 A C 0.727 178.488 177.584 0.294 0.000 1.053 118 A CA 1.646 53.771 52.037 0.146 0.000 0.755 118 A CB 0.296 19.306 19.000 0.017 0.000 0.980 118 A HN 2.210 nan 8.150 nan 0.000 0.506 119 A N 2.519 125.482 122.820 0.238 0.000 2.422 119 A HA 0.682 5.002 4.320 0.000 0.000 0.302 119 A C -0.734 176.959 177.584 0.182 0.000 1.041 119 A CA -0.517 51.662 52.037 0.235 0.000 0.708 119 A CB 1.027 20.101 19.000 0.122 0.000 1.257 119 A HN 0.819 nan 8.150 nan 0.000 0.414 120 L N 2.041 123.383 121.223 0.199 0.000 2.329 120 L HA 0.549 4.889 4.340 0.000 0.000 0.279 120 L C -0.791 176.135 176.870 0.093 0.000 1.014 120 L CA -0.923 53.982 54.840 0.108 0.000 0.814 120 L CB 1.753 43.890 42.059 0.130 0.000 1.257 120 L HN 0.693 nan 8.230 nan 0.000 0.424 121 L N 3.414 124.677 121.223 0.067 0.000 2.272 121 L HA 0.376 4.717 4.340 0.000 0.000 0.289 121 L C -0.181 176.731 176.870 0.069 0.000 1.032 121 L CA -0.048 54.834 54.840 0.070 0.000 0.810 121 L CB 1.247 43.344 42.059 0.064 0.000 1.205 121 L HN 0.730 nan 8.230 nan 0.000 0.422 122 C N 5.274 124.625 119.300 0.085 0.000 2.651 122 C HA 0.225 4.685 4.460 0.000 0.000 0.410 122 C C 1.128 176.155 174.990 0.062 0.000 1.372 122 C CA -0.321 58.744 59.018 0.079 0.000 1.707 122 C CB -0.632 27.169 27.740 0.102 0.000 2.501 122 C HN 0.873 nan 8.230 nan 0.000 0.598 123 E N 3.424 123.655 120.200 0.052 0.000 2.496 123 E HA 0.296 4.646 4.350 0.000 0.000 0.202 123 E C 0.989 177.614 176.600 0.042 0.000 1.021 123 E CA 0.788 57.217 56.400 0.048 0.000 1.015 123 E CB 0.257 29.988 29.700 0.052 0.000 1.102 123 E HN 1.196 nan 8.360 nan 0.000 0.452 124 G N 1.538 110.364 108.800 0.045 0.000 2.728 124 G HA2 -0.236 3.724 3.960 0.000 0.000 0.294 124 G HA3 -0.236 3.724 3.960 0.000 0.000 0.294 124 G C -0.489 174.430 174.900 0.031 0.000 1.342 124 G CA -0.810 44.314 45.100 0.040 0.000 0.866 124 G HN 0.220 nan 8.290 nan 0.000 0.534 125 E N 0.208 120.424 120.200 0.026 0.000 2.413 125 E HA 0.199 4.549 4.350 0.000 0.000 0.263 125 E C 0.279 176.884 176.600 0.010 0.000 1.015 125 E CA -0.102 56.309 56.400 0.017 0.000 0.916 125 E CB 0.493 30.200 29.700 0.011 0.000 0.947 125 E HN 0.451 nan 8.360 nan 0.000 0.440 126 N N 3.170 121.874 118.700 0.007 0.000 2.462 126 N HA 0.015 4.755 4.740 0.000 0.000 0.242 126 N C -1.268 174.240 175.510 -0.003 0.000 1.010 126 N CA -0.441 52.608 53.050 -0.001 0.000 0.939 126 N CB 0.519 39.006 38.487 -0.001 0.000 1.127 126 N HN 0.248 nan 8.380 nan 0.000 0.509 127 D N 4.268 124.664 120.400 -0.006 0.000 2.417 127 D HA 0.118 4.759 4.640 0.000 0.000 0.250 127 D C -2.128 174.169 176.300 -0.005 0.000 1.166 127 D CA -0.817 53.175 54.000 -0.013 0.000 0.881 127 D CB 0.706 41.501 40.800 -0.008 0.000 1.164 127 D HN 0.444 nan 8.370 nan 0.000 0.467 128 P HA 0.035 nan 4.420 nan 0.000 0.276 128 P C 0.030 177.367 177.300 0.062 0.000 1.235 128 P CA -0.437 62.666 63.100 0.006 0.000 0.772 128 P CB 0.651 32.199 31.700 -0.252 0.000 0.871 129 C N 2.462 121.855 119.300 0.155 0.000 2.710 129 C HA 0.478 4.939 4.460 0.000 0.000 0.367 129 C C 1.855 176.966 174.990 0.202 0.000 1.315 129 C CA -0.734 58.354 59.018 0.117 0.000 1.764 129 C CB -0.272 27.497 27.740 0.048 0.000 2.182 129 C HN 0.499 nan 8.230 nan 0.000 0.491 130 I N 0.901 121.553 120.570 0.137 0.000 2.394 130 I HA -0.080 4.090 4.170 0.000 0.000 0.251 130 I C 2.474 178.664 176.117 0.122 0.000 1.136 130 I CA 1.619 63.007 61.300 0.148 0.000 1.425 130 I CB -0.509 37.550 38.000 0.099 0.000 1.079 130 I HN 0.835 nan 8.210 nan 0.000 0.425 131 Q N 0.860 120.719 119.800 0.098 0.000 2.029 131 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 131 Q C -0.382 175.739 176.000 0.201 0.000 0.999 131 Q CA 2.785 58.683 55.803 0.158 0.000 0.857 131 Q CB -1.988 26.845 28.738 0.159 0.000 0.926 131 Q HN 0.368 nan 8.270 nan 0.000 0.415 132 P HA -0.119 nan 4.420 nan 0.000 0.218 132 P C 1.077 178.187 177.300 -0.317 0.000 1.148 132 P CA 1.842 64.909 63.100 -0.055 0.000 0.822 132 P CB -0.287 31.233 31.700 -0.299 0.000 0.784 133 G N 0.147 108.760 108.800 -0.311 0.000 2.422 133 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 133 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 133 G C 1.384 176.265 174.900 -0.031 0.000 1.146 133 G CA 0.542 45.548 45.100 -0.158 0.000 0.769 133 G HN 0.297 nan 8.290 nan 0.000 0.547 134 E N -0.034 120.170 120.200 0.006 0.000 2.208 134 E HA -0.031 4.319 4.350 0.000 0.000 0.193 134 E C 2.644 179.206 176.600 -0.063 0.000 0.988 134 E CA 0.521 56.919 56.400 -0.003 0.000 0.828 134 E CB 0.011 29.725 29.700 0.022 0.000 0.763 134 E HN 0.332 nan 8.360 nan 0.000 0.478 135 V N 1.464 121.343 119.914 -0.058 0.000 2.307 135 V HA -0.230 3.890 4.120 0.000 0.000 0.245 135 V C 2.223 178.199 176.094 -0.197 0.000 1.045 135 V CA 1.401 63.620 62.300 -0.135 0.000 1.024 135 V CB -0.322 31.477 31.823 -0.041 0.000 0.651 135 V HN 0.252 nan 8.190 nan 0.000 0.449 136 I N 0.004 120.492 120.570 -0.136 0.000 2.264 136 I HA -0.304 3.866 4.170 0.000 0.000 0.248 136 I C 2.644 178.742 176.117 -0.033 0.000 1.111 136 I CA 1.695 62.939 61.300 -0.094 0.000 1.382 136 I CB -0.358 37.684 38.000 0.070 0.000 1.060 136 I HN 0.360 nan 8.210 nan 0.000 0.418 137 Q N 1.351 121.139 119.800 -0.020 0.000 2.096 137 Q HA -0.222 4.119 4.340 0.000 0.000 0.204 137 Q C 2.275 178.214 176.000 -0.102 0.000 0.982 137 Q CA 2.518 58.324 55.803 0.004 0.000 0.850 137 Q CB -0.334 28.405 28.738 0.001 0.000 0.901 137 Q HN 0.578 nan 8.270 nan 0.000 0.422 138 S N -1.339 114.214 115.700 -0.244 0.000 2.442 138 S HA -0.148 4.322 4.470 0.000 0.000 0.236 138 S C 1.441 175.697 174.600 -0.573 0.000 1.007 138 S CA 0.946 58.909 58.200 -0.395 0.000 0.965 138 S CB -0.543 62.357 63.200 -0.501 0.000 0.773 138 S HN 0.528 nan 8.310 nan 0.000 0.504 139 Y N -0.015 119.961 120.300 -0.539 0.000 2.523 139 Y HA 0.303 4.853 4.550 0.000 0.000 0.279 139 Y C 0.176 175.613 175.900 -0.771 0.000 1.139 139 Y CA -0.053 57.586 58.100 -0.768 0.000 1.296 139 Y CB 0.134 37.822 38.460 -1.286 0.000 1.045 139 Y HN 0.311 nan 8.280 nan 0.000 0.538 140 Y N -0.402 119.891 120.300 -0.012 0.000 2.501 140 Y HA 0.299 4.849 4.550 0.000 0.000 0.331 140 Y C -1.890 174.003 175.900 -0.012 0.000 0.950 140 Y CA -3.313 54.797 58.100 0.016 0.000 1.120 140 Y CB 0.143 38.633 38.460 0.049 0.000 1.154 140 Y HN -0.067 nan 8.280 nan 0.000 0.630 141 P HA -0.175 nan 4.420 nan 0.000 0.223 141 P C 0.675 177.999 177.300 0.040 0.000 1.144 141 P CA 1.660 64.768 63.100 0.013 0.000 0.783 141 P CB 0.391 32.066 31.700 -0.041 0.000 0.771 142 D N -1.220 119.220 120.400 0.068 0.000 2.328 142 D HA -0.038 4.603 4.640 0.000 0.000 0.226 142 D C 0.317 176.651 176.300 0.058 0.000 1.066 142 D CA 0.167 54.199 54.000 0.055 0.000 0.861 142 D CB -0.205 40.629 40.800 0.056 0.000 0.912 142 D HN 0.267 nan 8.370 nan 0.000 0.521 143 Q N 1.662 121.508 119.800 0.076 0.000 2.333 143 Q HA 0.351 4.691 4.340 0.000 0.000 0.268 143 Q C -2.499 173.537 176.000 0.060 0.000 1.007 143 Q CA -2.097 53.742 55.803 0.061 0.000 0.810 143 Q CB 2.582 31.355 28.738 0.058 0.000 1.264 143 Q HN 0.116 nan 8.270 nan 0.000 0.452 144 P HA -0.028 nan 4.420 nan 0.000 0.271 144 P C -0.787 176.546 177.300 0.056 0.000 1.218 144 P CA -0.038 63.089 63.100 0.045 0.000 0.780 144 P CB 0.652 32.373 31.700 0.035 0.000 0.901 145 K N 1.234 121.666 120.400 0.054 0.000 3.078 145 K HA -0.177 4.143 4.320 0.000 0.000 0.261 145 K C 1.021 177.675 176.600 0.091 0.000 0.947 145 K CA 0.025 56.350 56.287 0.063 0.000 0.702 145 K CB -1.690 30.843 32.500 0.055 0.000 1.318 145 K HN 0.461 nan 8.250 nan 0.000 0.473 146 L N -0.769 120.515 121.223 0.102 0.000 2.217 146 L HA -0.133 4.207 4.340 0.000 0.000 0.211 146 L C 2.677 179.652 176.870 0.175 0.000 1.107 146 L CA 1.269 56.196 54.840 0.144 0.000 0.783 146 L CB -0.424 41.727 42.059 0.153 0.000 0.919 146 L HN 0.549 nan 8.230 nan 0.000 0.442 147 A N 0.696 123.597 122.820 0.135 0.000 1.865 147 A HA -0.238 4.082 4.320 0.000 0.000 0.217 147 A C 2.537 180.235 177.584 0.190 0.000 1.191 147 A CA 2.231 54.359 52.037 0.152 0.000 0.623 147 A CB -0.733 18.326 19.000 0.097 0.000 0.826 147 A HN 0.508 nan 8.150 nan 0.000 0.444 148 S N -0.019 115.758 115.700 0.128 0.000 2.423 148 S HA 0.125 4.595 4.470 0.000 0.000 0.231 148 S C 2.038 176.693 174.600 0.092 0.000 1.014 148 S CA 1.176 59.433 58.200 0.095 0.000 0.965 148 S CB -0.577 62.656 63.200 0.055 0.000 0.785 148 S HN 0.884 nan 8.310 nan 0.000 0.495 149 A N 1.322 124.225 122.820 0.138 0.000 1.933 149 A HA 0.076 4.397 4.320 0.000 0.000 0.218 149 A C 1.905 179.624 177.584 0.225 0.000 1.175 149 A CA 1.353 53.493 52.037 0.173 0.000 0.628 149 A CB -1.011 18.131 19.000 0.237 0.000 0.814 149 A HN 0.587 nan 8.150 nan 0.000 0.444 150 F N 0.877 120.900 119.950 0.120 0.000 2.075 150 F HA -0.145 4.382 4.527 0.000 0.000 0.297 150 F C 2.189 178.035 175.800 0.077 0.000 1.113 150 F CA 1.989 60.063 58.000 0.123 0.000 1.218 150 F CB -0.496 38.577 39.000 0.122 0.000 0.984 150 F HN 0.012 nan 8.300 nan 0.000 0.472 151 V N 1.415 121.326 119.914 -0.005 0.000 2.380 151 V HA -0.327 3.793 4.120 0.000 0.000 0.251 151 V C 2.646 178.621 176.094 -0.198 0.000 1.063 151 V CA 2.385 64.604 62.300 -0.136 0.000 1.055 151 V CB -0.906 30.928 31.823 0.019 0.000 0.657 151 V HN 0.389 nan 8.190 nan 0.000 0.455 152 R N -0.502 119.893 120.500 -0.175 0.000 2.057 152 R HA -0.115 4.225 4.340 0.000 0.000 0.229 152 R C 2.263 178.386 176.300 -0.294 0.000 1.136 152 R CA 1.766 57.711 56.100 -0.258 0.000 0.952 152 R CB -0.256 29.829 30.300 -0.359 0.000 0.848 152 R HN 0.622 nan 8.270 nan 0.000 0.430 153 H N -0.931 118.079 119.070 -0.101 0.000 2.535 153 H HA 0.169 4.726 4.556 0.001 0.000 0.273 153 H C 1.531 176.767 175.328 -0.153 0.000 0.983 153 H CA 0.681 56.675 56.048 -0.090 0.000 1.238 153 H CB 0.445 30.189 29.762 -0.029 0.000 1.412 153 H HN 0.366 nan 8.280 nan 0.000 0.562 154 A N 0.726 123.405 122.820 -0.234 0.000 2.132 154 A HA 0.065 4.385 4.320 0.000 0.000 0.213 154 A C 0.837 178.286 177.584 -0.225 0.000 1.154 154 A CA -0.219 51.613 52.037 -0.342 0.000 0.753 154 A CB -0.213 18.193 19.000 -0.990 0.000 0.826 154 A HN 0.252 nan 8.150 nan 0.000 0.469 155 L N 0.655 121.763 121.223 -0.192 0.000 2.559 155 L HA 0.395 4.735 4.340 0.000 0.000 0.274 155 L C 1.283 178.113 176.870 -0.068 0.000 1.205 155 L CA 1.585 56.353 54.840 -0.120 0.000 0.907 155 L CB -0.168 41.830 42.059 -0.102 0.000 1.153 155 L HN 0.756 nan 8.230 nan 0.000 0.490 156 G N 4.128 112.899 108.800 -0.048 0.000 2.199 156 G HA2 -0.283 3.678 3.960 0.000 0.000 0.254 156 G HA3 -0.283 3.678 3.960 0.000 0.000 0.254 156 G C 0.529 175.422 174.900 -0.013 0.000 0.982 156 G CA 0.415 45.502 45.100 -0.023 0.000 0.632 156 G HN 1.294 nan 8.290 nan 0.000 0.529 157 I N -3.844 116.714 120.570 -0.020 0.000 3.578 157 I HA 0.527 4.697 4.170 0.000 0.000 0.321 157 I C 0.856 176.977 176.117 0.008 0.000 1.510 157 I CA -0.489 60.811 61.300 -0.000 0.000 1.002 157 I CB 0.553 38.557 38.000 0.007 0.000 1.427 157 I HN 0.011 nan 8.210 nan 0.000 0.575 158 R N 2.252 122.751 120.500 -0.002 0.000 2.393 158 R HA 0.430 4.770 4.340 0.000 0.000 0.244 158 R C 0.700 177.030 176.300 0.050 0.000 0.920 158 R CA 0.889 57.006 56.100 0.030 0.000 1.076 158 R CB 0.328 30.625 30.300 -0.005 0.000 1.119 158 R HN 0.702 nan 8.270 nan 0.000 0.524 159 G N 1.021 109.843 108.800 0.038 0.000 2.610 159 G HA2 -0.208 3.752 3.960 0.000 0.000 0.304 159 G HA3 -0.208 3.752 3.960 0.000 0.000 0.304 159 G C -0.411 174.509 174.900 0.034 0.000 1.309 159 G CA -0.209 44.916 45.100 0.042 0.000 0.906 159 G HN 0.303 nan 8.290 nan 0.000 0.521 160 I N -2.623 117.969 120.570 0.037 0.000 3.239 160 I HA 0.913 5.084 4.170 0.000 0.000 0.314 160 I C 0.270 176.399 176.117 0.020 0.000 1.126 160 I CA -1.388 59.931 61.300 0.031 0.000 0.973 160 I CB 2.042 40.068 38.000 0.044 0.000 1.252 160 I HN 1.249 nan 8.210 nan 0.000 0.463 161 V N -0.164 119.757 119.914 0.011 0.000 2.864 161 V HA 0.808 4.928 4.120 0.000 0.000 0.314 161 V C -0.423 175.673 176.094 0.004 0.000 1.073 161 V CA -0.451 61.844 62.300 -0.009 0.000 0.956 161 V CB 1.029 32.833 31.823 -0.032 0.000 1.023 161 V HN 1.036 nan 8.190 nan 0.000 0.435 162 C N 2.748 122.040 119.300 -0.014 0.000 3.080 162 C HA 0.740 5.201 4.460 0.000 0.000 0.307 162 C C -0.257 174.718 174.990 -0.026 0.000 1.311 162 C CA -0.626 58.389 59.018 -0.004 0.000 1.533 162 C CB 1.715 29.453 27.740 -0.003 0.000 1.970 162 C HN 0.929 nan 8.230 nan 0.000 0.467 163 I N 1.129 121.705 120.570 0.010 0.000 2.525 163 I HA 0.389 4.559 4.170 0.000 0.000 0.301 163 I C -0.480 175.641 176.117 0.006 0.000 0.992 163 I CA -0.568 60.751 61.300 0.031 0.000 1.162 163 I CB 1.683 39.760 38.000 0.129 0.000 1.332 163 I HN 0.309 nan 8.210 nan 0.000 0.458 164 V N 5.244 125.156 119.914 -0.002 0.000 2.427 164 V HA 0.021 4.142 4.120 0.000 0.000 0.268 164 V C 1.038 177.202 176.094 0.117 0.000 1.046 164 V CA 0.237 62.523 62.300 -0.025 0.000 0.970 164 V CB 0.860 32.641 31.823 -0.069 0.000 1.001 164 V HN 0.850 nan 8.190 nan 0.000 0.476 165 E N 4.538 124.801 120.200 0.104 0.000 2.190 165 E HA 0.099 4.449 4.350 0.000 0.000 0.191 165 E C 1.023 177.737 176.600 0.190 0.000 0.978 165 E CA 0.181 56.678 56.400 0.161 0.000 0.839 165 E CB 0.468 30.226 29.700 0.095 0.000 0.787 165 E HN 0.602 nan 8.360 nan 0.000 0.473 166 R N 0.698 121.241 120.500 0.072 0.000 2.522 166 R HA 0.325 4.665 4.340 0.000 0.000 0.283 166 R C -2.880 173.362 176.300 -0.098 0.000 1.074 166 R CA -2.226 53.873 56.100 -0.001 0.000 0.925 166 R CB 1.830 32.159 30.300 0.049 0.000 1.205 166 R HN -0.088 nan 8.270 nan 0.000 0.436 167 P HA 0.343 nan 4.420 nan 0.000 0.272 167 P C -0.771 176.481 177.300 -0.080 0.000 1.230 167 P CA 0.006 62.981 63.100 -0.209 0.000 0.788 167 P CB 1.024 32.529 31.700 -0.326 0.000 0.949 168 G N -0.588 108.168 108.800 -0.074 0.000 2.347 168 G HA2 0.473 4.433 3.960 0.000 0.000 0.303 168 G HA3 0.473 4.433 3.960 0.000 0.000 0.303 168 G C -1.775 172.976 174.900 -0.249 0.000 1.481 168 G CA -0.176 44.861 45.100 -0.105 0.000 0.914 168 G HN 0.478 nan 8.290 nan 0.000 0.638 169 A N -0.724 121.921 122.820 -0.292 0.000 2.316 169 A HA 0.898 5.218 4.320 0.000 0.000 0.284 169 A C 0.513 177.615 177.584 -0.803 0.000 1.115 169 A CA 0.091 51.791 52.037 -0.561 0.000 0.812 169 A CB 0.978 19.687 19.000 -0.484 0.000 1.064 169 A HN 2.267 nan 8.150 nan 0.000 0.489 170 V N -0.510 118.725 119.914 -1.131 0.000 2.735 170 V HA 0.839 4.959 4.120 0.000 0.000 0.310 170 V C -1.237 174.282 176.094 -0.958 0.000 1.061 170 V CA -0.890 60.800 62.300 -1.017 0.000 0.913 170 V CB 0.984 31.927 31.823 -1.467 0.000 1.005 170 V HN 0.748 nan 8.190 nan 0.000 0.428 171 Y N 0.073 120.277 120.300 -0.160 0.000 2.536 171 Y HA 0.646 5.196 4.550 0.001 0.000 0.347 171 Y C 0.915 176.784 175.900 -0.052 0.000 1.000 171 Y CA -0.935 57.102 58.100 -0.105 0.000 1.051 171 Y CB 1.934 40.353 38.460 -0.069 0.000 1.259 171 Y HN 0.723 nan 8.280 nan 0.000 0.468 172 T N 1.906 116.508 114.554 0.080 0.000 2.905 172 T HA 0.301 4.651 4.350 0.000 0.000 0.299 172 T C 1.126 175.860 174.700 0.057 0.000 1.024 172 T CA 1.588 63.703 62.100 0.025 0.000 1.151 172 T CB -0.111 68.746 68.868 -0.019 0.000 0.987 172 T HN 1.127 nan 8.240 nan 0.000 0.535 173 G N 3.105 111.935 108.800 0.050 0.000 2.179 173 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 173 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 173 G C -0.066 174.872 174.900 0.062 0.000 0.977 173 G CA -0.143 44.984 45.100 0.044 0.000 0.641 173 G HN 0.727 nan 8.290 nan 0.000 0.533 174 D N 1.043 121.513 120.400 0.116 0.000 2.525 174 D HA 0.311 4.952 4.640 0.000 0.000 0.235 174 D C 0.688 177.017 176.300 0.048 0.000 1.137 174 D CA 0.452 54.534 54.000 0.137 0.000 0.868 174 D CB 0.624 41.605 40.800 0.302 0.000 1.180 174 D HN 0.535 nan 8.370 nan 0.000 0.465 175 E N 1.727 121.936 120.200 0.015 0.000 2.289 175 E HA 0.322 4.673 4.350 0.000 0.000 0.278 175 E C -0.227 176.310 176.600 -0.105 0.000 1.032 175 E CA -0.547 55.830 56.400 -0.037 0.000 0.854 175 E CB 0.587 30.273 29.700 -0.022 0.000 1.046 175 E HN 0.415 nan 8.360 nan 0.000 0.409 176 I N 0.446 120.907 120.570 -0.182 0.000 2.648 176 I HA 0.560 4.731 4.170 0.000 0.000 0.304 176 I C -0.546 175.458 176.117 -0.188 0.000 1.009 176 I CA -1.064 60.053 61.300 -0.305 0.000 1.114 176 I CB 1.905 39.581 38.000 -0.539 0.000 1.293 176 I HN 0.318 nan 8.210 nan 0.000 0.449 177 E N 3.765 123.865 120.200 -0.166 0.000 2.113 177 E HA 0.475 4.825 4.350 0.000 0.000 0.273 177 E C -1.501 175.004 176.600 -0.159 0.000 0.924 177 E CA -0.583 55.728 56.400 -0.149 0.000 0.764 177 E CB 1.636 31.287 29.700 -0.081 0.000 1.104 177 E HN 0.544 nan 8.360 nan 0.000 0.406 178 V N 5.877 125.679 119.914 -0.187 0.000 2.394 178 V HA 0.247 4.367 4.120 0.000 0.000 0.282 178 V C -0.258 175.727 176.094 -0.182 0.000 1.031 178 V CA -0.681 61.561 62.300 -0.097 0.000 0.881 178 V CB 1.204 33.007 31.823 -0.033 0.000 0.982 178 V HN 0.698 nan 8.190 nan 0.000 0.451 179 H N 2.776 121.894 119.070 0.080 0.000 2.690 179 H HA 0.267 4.823 4.556 0.000 0.000 0.280 179 H C 0.039 175.585 175.328 0.364 0.000 1.138 179 H CA -0.149 55.997 56.048 0.163 0.000 1.241 179 H CB 1.574 31.314 29.762 -0.037 0.000 1.394 179 H HN 0.566 nan 8.280 nan 0.000 0.489 180 S N 4.048 119.975 115.700 0.377 0.000 2.448 180 S HA 0.024 4.494 4.470 0.000 0.000 0.279 180 S C -0.228 174.582 174.600 0.349 0.000 1.195 180 S CA -0.582 57.811 58.200 0.322 0.000 1.051 180 S CB -0.139 63.154 63.200 0.154 0.000 0.948 180 S HN 0.435 nan 8.310 nan 0.000 0.493 181 Y N 5.526 125.920 120.300 0.156 0.000 2.511 181 Y HA 0.282 4.832 4.550 0.000 0.000 0.332 181 Y C 0.504 176.265 175.900 -0.231 0.000 1.177 181 Y CA 0.321 58.256 58.100 -0.274 0.000 1.422 181 Y CB 0.435 38.767 38.460 -0.213 0.000 1.271 181 Y HN 0.574 nan 8.280 nan 0.000 0.550 182 Q N 0.000 119.168 119.800 -1.053 0.000 2.315 182 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 182 Q CA 0.000 55.344 55.803 -0.765 0.000 1.022 182 Q CB 0.000 28.470 28.738 -0.447 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481