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 2ch4_1_W DATA FIRST_RESID 9 DATA SEQUENCE KEFEVLSFEI DEQALAFDVD NIEMVIEKSD ITPVPKSRHF VEGVINLRGR DATA SEQUENCE IIPVVNLAKI LGISFDEQKM KSIIVARTKD VEVGFLVDRV LGVLRITENQ DATA SEQUENCE LDLTNVSDKF GKKSKGLVKT DGRLIIYLDI DKIIEEITV 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.514 176.600 -0.143 0.000 0.988 9 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 9 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 10 E N 1.131 121.270 120.200 -0.102 0.000 2.224 10 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 10 E C -1.245 175.397 176.600 0.069 0.000 0.878 10 E CA -0.978 55.402 56.400 -0.032 0.000 0.759 10 E CB 1.401 31.110 29.700 0.015 0.000 1.164 10 E HN 0.033 nan 8.360 nan 0.000 0.414 11 F N 1.714 121.682 119.950 0.029 0.000 2.377 11 F HA 0.356 4.883 4.527 -0.000 0.000 0.328 11 F C 0.479 176.314 175.800 0.057 0.000 1.094 11 F CA -0.861 57.173 58.000 0.057 0.000 1.093 11 F CB 1.434 40.478 39.000 0.074 0.000 1.214 11 F HN 0.427 nan 8.300 nan 0.000 0.518 12 E N 1.159 121.523 120.200 0.274 0.000 2.293 12 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 12 E C -1.916 174.702 176.600 0.031 0.000 0.879 12 E CA -0.693 55.780 56.400 0.122 0.000 0.756 12 E CB 2.346 32.105 29.700 0.099 0.000 1.208 12 E HN 0.466 nan 8.360 nan 0.000 0.428 13 V N 4.507 124.424 119.914 0.005 0.000 3.147 13 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 13 V C -2.111 173.974 176.094 -0.014 0.000 1.302 13 V CA -0.953 61.319 62.300 -0.046 0.000 1.015 13 V CB 1.975 33.734 31.823 -0.107 0.000 1.086 13 V HN 0.729 nan 8.190 nan 0.000 0.437 14 L N 5.298 126.523 121.223 0.005 0.000 2.276 14 L HA 0.777 5.117 4.340 -0.000 0.000 0.286 14 L C -0.005 176.905 176.870 0.066 0.000 1.061 14 L CA 0.562 55.434 54.840 0.053 0.000 0.807 14 L CB 1.298 43.409 42.059 0.088 0.000 1.177 14 L HN 1.103 nan 8.230 nan 0.000 0.429 15 S N 4.826 120.557 115.700 0.051 0.000 2.513 15 S HA 0.834 5.304 4.470 -0.000 0.000 0.299 15 S C -0.629 174.010 174.600 0.064 0.000 1.087 15 S CA -0.634 57.528 58.200 -0.063 0.000 1.012 15 S CB 1.937 65.056 63.200 -0.135 0.000 1.044 15 S HN 0.499 nan 8.310 nan 0.000 0.485 16 F N -0.449 119.385 119.950 -0.194 0.000 2.894 16 F HA 0.853 5.380 4.527 -0.000 0.000 0.332 16 F C -0.417 175.304 175.800 -0.132 0.000 1.192 16 F CA -1.307 56.603 58.000 -0.149 0.000 0.980 16 F CB 0.386 39.287 39.000 -0.165 0.000 1.448 16 F HN 0.573 nan 8.300 nan 0.000 0.514 17 E N 0.147 120.391 120.200 0.074 0.000 2.378 17 E HA 0.693 5.043 4.350 -0.000 0.000 0.265 17 E C -1.507 175.129 176.600 0.061 0.000 0.932 17 E CA -0.999 55.392 56.400 -0.015 0.000 0.795 17 E CB 2.955 32.653 29.700 -0.003 0.000 1.296 17 E HN 0.420 nan 8.360 nan 0.000 0.438 18 I N 2.427 123.004 120.570 0.012 0.000 2.628 18 I HA 0.085 4.255 4.170 -0.000 0.000 0.271 18 I C -1.291 174.836 176.117 0.016 0.000 1.237 18 I CA -0.261 61.054 61.300 0.024 0.000 1.036 18 I CB 0.779 38.799 38.000 0.033 0.000 1.285 18 I HN 0.649 nan 8.210 nan 0.000 0.500 19 D N 4.647 125.057 120.400 0.016 0.000 2.705 19 D HA -0.203 4.437 4.640 -0.000 0.000 0.240 19 D C 0.755 177.064 176.300 0.015 0.000 1.137 19 D CA 1.476 55.489 54.000 0.022 0.000 0.677 19 D CB -0.339 40.486 40.800 0.040 0.000 1.049 19 D HN 0.807 nan 8.370 nan 0.000 0.427 20 E N -2.892 117.310 120.200 0.004 0.000 3.801 20 E HA -0.325 4.024 4.350 -0.000 0.000 0.319 20 E C 0.228 176.818 176.600 -0.018 0.000 0.784 20 E CA 1.082 57.479 56.400 -0.006 0.000 1.183 20 E CB -0.803 28.898 29.700 0.002 0.000 1.601 20 E HN 0.460 nan 8.360 nan 0.000 0.441 21 Q N 0.911 120.699 119.800 -0.021 0.000 2.398 21 Q HA 0.573 4.913 4.340 -0.000 0.000 0.251 21 Q C -0.657 175.279 176.000 -0.106 0.000 0.999 21 Q CA 0.245 56.027 55.803 -0.036 0.000 0.874 21 Q CB 1.181 29.917 28.738 -0.002 0.000 1.215 21 Q HN 0.297 nan 8.270 nan 0.000 0.470 22 A N 4.116 126.856 122.820 -0.134 0.000 2.388 22 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 22 A C -1.021 176.346 177.584 -0.361 0.000 1.095 22 A CA -0.151 51.739 52.037 -0.243 0.000 0.791 22 A CB 0.346 19.239 19.000 -0.179 0.000 1.029 22 A HN 0.726 nan 8.150 nan 0.000 0.489 23 L N -0.061 120.748 121.223 -0.689 0.000 2.485 23 L HA 0.933 5.273 4.340 -0.000 0.000 0.245 23 L C -0.002 176.219 176.870 -1.082 0.000 1.137 23 L CA 0.147 54.481 54.840 -0.842 0.000 0.954 23 L CB 1.703 43.153 42.059 -1.014 0.000 1.560 23 L HN 1.160 nan 8.230 nan 0.000 0.403 24 A N -0.443 121.826 122.820 -0.918 0.000 2.590 24 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 24 A C -1.970 175.340 177.584 -0.457 0.000 1.050 24 A CA -0.408 51.266 52.037 -0.606 0.000 0.697 24 A CB 0.722 19.521 19.000 -0.334 0.000 1.277 24 A HN 0.303 nan 8.150 nan 0.000 0.411 25 F N 0.179 120.082 119.950 -0.079 0.000 2.631 25 F HA 0.605 5.132 4.527 0.000 0.000 0.350 25 F C -0.148 175.469 175.800 -0.305 0.000 1.080 25 F CA -0.992 56.853 58.000 -0.258 0.000 1.026 25 F CB 1.173 40.044 39.000 -0.216 0.000 1.347 25 F HN 0.523 nan 8.300 nan 0.000 0.501 26 D N 0.164 120.506 120.400 -0.096 0.000 2.280 26 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 26 D C 0.728 176.998 176.300 -0.050 0.000 1.129 26 D CA -0.160 53.761 54.000 -0.132 0.000 0.848 26 D CB 1.842 42.554 40.800 -0.146 0.000 1.107 26 D HN 0.328 nan 8.370 nan 0.000 0.471 27 V N 3.018 122.918 119.914 -0.024 0.000 3.140 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.269 27 V C 1.188 177.276 176.094 -0.009 0.000 1.149 27 V CA 1.634 63.931 62.300 -0.005 0.000 1.162 27 V CB -0.274 31.555 31.823 0.010 0.000 0.756 27 V HN 0.563 nan 8.190 nan 0.000 0.523 28 D N 0.485 120.879 120.400 -0.010 0.000 2.149 28 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 28 D C 1.704 177.993 176.300 -0.019 0.000 1.001 28 D CA 2.236 56.235 54.000 -0.002 0.000 0.849 28 D CB -0.045 40.760 40.800 0.007 0.000 0.939 28 D HN 0.681 nan 8.370 nan 0.000 0.449 29 N N -0.684 117.988 118.700 -0.046 0.000 2.332 29 N HA 0.054 4.794 4.740 -0.000 0.000 0.190 29 N C 0.125 175.594 175.510 -0.068 0.000 1.117 29 N CA -0.365 52.650 53.050 -0.059 0.000 0.883 29 N CB 1.146 39.583 38.487 -0.084 0.000 1.089 29 N HN -0.024 nan 8.380 nan 0.000 0.480 30 I N 2.434 122.961 120.570 -0.073 0.000 2.943 30 I HA -0.143 4.027 4.170 -0.000 0.000 0.296 30 I C 1.404 177.499 176.117 -0.036 0.000 1.220 30 I CA 1.105 62.368 61.300 -0.062 0.000 1.409 30 I CB 0.204 38.189 38.000 -0.026 0.000 1.374 30 I HN 0.315 nan 8.210 nan 0.000 0.545 31 E N 6.294 126.474 120.200 -0.033 0.000 2.060 31 E HA 0.051 4.401 4.350 -0.000 0.000 0.189 31 E C 0.551 177.143 176.600 -0.014 0.000 0.974 31 E CA 0.749 57.136 56.400 -0.020 0.000 0.808 31 E CB 0.501 30.190 29.700 -0.018 0.000 0.768 31 E HN 0.733 nan 8.360 nan 0.000 0.453 32 M N -1.761 117.830 119.600 -0.015 0.000 3.118 32 M HA 0.232 4.712 4.480 -0.000 0.000 0.276 32 M C -2.024 174.268 176.300 -0.014 0.000 1.099 32 M CA -0.882 54.411 55.300 -0.012 0.000 0.802 32 M CB 1.671 34.265 32.600 -0.010 0.000 1.618 32 M HN -0.212 nan 8.290 nan 0.000 0.535 33 V N 1.566 121.472 119.914 -0.014 0.000 2.357 33 V HA 0.633 4.753 4.120 -0.000 0.000 0.281 33 V C -0.167 175.918 176.094 -0.015 0.000 1.015 33 V CA -0.605 61.684 62.300 -0.018 0.000 0.827 33 V CB 0.533 32.343 31.823 -0.023 0.000 1.018 33 V HN 0.839 nan 8.190 nan 0.000 0.432 34 I N 0.326 120.886 120.570 -0.016 0.000 2.488 34 I HA 0.661 4.831 4.170 -0.000 0.000 0.299 34 I C 0.202 176.310 176.117 -0.015 0.000 0.984 34 I CA -0.531 60.761 61.300 -0.014 0.000 1.250 34 I CB 1.731 39.722 38.000 -0.015 0.000 1.389 34 I HN 0.796 nan 8.210 nan 0.000 0.488 35 E N 5.627 125.820 120.200 -0.012 0.000 2.217 35 E HA 0.066 4.416 4.350 -0.000 0.000 0.279 35 E C -0.206 176.386 176.600 -0.013 0.000 1.068 35 E CA -0.604 55.789 56.400 -0.011 0.000 0.882 35 E CB 0.728 30.423 29.700 -0.008 0.000 1.039 35 E HN 0.634 nan 8.360 nan 0.000 0.418 36 K N 3.633 124.024 120.400 -0.016 0.000 2.511 36 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 36 K C -0.462 176.130 176.600 -0.013 0.000 1.008 36 K CA 0.440 56.717 56.287 -0.017 0.000 1.050 36 K CB 0.620 33.108 32.500 -0.020 0.000 0.889 36 K HN 0.541 nan 8.250 nan 0.000 0.484 37 S N 2.912 118.604 115.700 -0.014 0.000 3.414 37 S HA 0.143 4.613 4.470 -0.000 0.000 0.193 37 S C -0.735 173.859 174.600 -0.010 0.000 0.825 37 S CA -0.192 58.002 58.200 -0.010 0.000 0.837 37 S CB 0.272 63.466 63.200 -0.011 0.000 0.940 37 S HN 0.712 nan 8.310 nan 0.000 0.639 38 D N 0.598 120.991 120.400 -0.013 0.000 2.646 38 D HA 0.549 5.189 4.640 -0.000 0.000 0.245 38 D C -1.243 175.046 176.300 -0.018 0.000 1.099 38 D CA -0.246 53.746 54.000 -0.013 0.000 0.849 38 D CB 1.619 42.411 40.800 -0.012 0.000 1.448 38 D HN 0.173 nan 8.370 nan 0.000 0.489 39 I N 2.008 122.566 120.570 -0.019 0.000 2.623 39 I HA 0.080 4.250 4.170 -0.000 0.000 0.275 39 I C 0.473 176.572 176.117 -0.028 0.000 1.108 39 I CA -0.755 60.529 61.300 -0.027 0.000 1.120 39 I CB 1.157 39.138 38.000 -0.031 0.000 1.249 39 I HN 0.227 nan 8.210 nan 0.000 0.500 40 T N 3.393 117.930 114.554 -0.029 0.000 2.822 40 T HA 0.117 4.467 4.350 -0.000 0.000 0.288 40 T C -2.062 172.615 174.700 -0.038 0.000 0.991 40 T CA -0.828 61.254 62.100 -0.030 0.000 1.176 40 T CB 0.008 68.858 68.868 -0.029 0.000 0.951 40 T HN 0.312 nan 8.240 nan 0.000 0.526 41 P HA 0.290 nan 4.420 nan 0.000 0.278 41 P C -0.744 176.527 177.300 -0.049 0.000 1.238 41 P CA -0.610 62.465 63.100 -0.042 0.000 0.794 41 P CB 1.072 32.755 31.700 -0.028 0.000 0.955 42 V N 5.447 125.322 119.914 -0.065 0.000 2.294 42 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 42 V C -1.909 174.141 176.094 -0.073 0.000 1.027 42 V CA -1.821 60.437 62.300 -0.069 0.000 0.823 42 V CB 0.594 32.366 31.823 -0.085 0.000 1.030 42 V HN 0.551 nan 8.190 nan 0.000 0.457 43 P HA -0.023 nan 4.420 nan 0.000 0.270 43 P C 0.308 177.564 177.300 -0.073 0.000 1.221 43 P CA -0.174 62.893 63.100 -0.055 0.000 0.788 43 P CB 0.256 31.933 31.700 -0.038 0.000 0.904 44 K N -0.304 120.050 120.400 -0.077 0.000 3.356 44 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 44 K C -0.750 175.773 176.600 -0.128 0.000 0.901 44 K CA 0.553 56.784 56.287 -0.093 0.000 0.688 44 K CB -1.545 30.922 32.500 -0.055 0.000 1.460 44 K HN 0.584 nan 8.250 nan 0.000 0.458 45 S N 0.028 115.617 115.700 -0.185 0.000 2.536 45 S HA 0.435 4.905 4.470 -0.000 0.000 0.298 45 S C -0.258 174.157 174.600 -0.308 0.000 1.083 45 S CA -1.218 56.864 58.200 -0.197 0.000 0.995 45 S CB 1.811 64.911 63.200 -0.167 0.000 1.058 45 S HN 0.389 nan 8.310 nan 0.000 0.488 46 R N 1.487 121.860 120.500 -0.212 0.000 2.976 46 R HA -0.056 4.283 4.340 -0.000 0.000 0.354 46 R C 0.331 176.558 176.300 -0.121 0.000 0.794 46 R CA 0.245 56.281 56.100 -0.106 0.000 1.085 46 R CB -0.487 29.855 30.300 0.070 0.000 0.896 46 R HN 0.767 nan 8.270 nan 0.000 0.393 47 H N 2.565 121.668 119.070 0.056 0.000 2.550 47 H HA -0.219 4.337 4.556 0.000 0.000 0.292 47 H C 1.139 176.520 175.328 0.089 0.000 1.072 47 H CA 1.431 57.508 56.048 0.048 0.000 1.217 47 H CB -0.433 29.367 29.762 0.063 0.000 1.355 47 H HN 0.716 nan 8.280 nan 0.000 0.586 48 F N 0.213 120.246 119.950 0.138 0.000 2.797 48 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 48 F C 0.403 176.229 175.800 0.043 0.000 1.130 48 F CA -0.680 57.383 58.000 0.106 0.000 1.387 48 F CB -0.154 38.898 39.000 0.085 0.000 1.107 48 F HN 0.001 nan 8.300 nan 0.000 0.577 49 V N -0.428 119.117 119.914 -0.615 0.000 2.370 49 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 49 V C 0.728 176.679 176.094 -0.239 0.000 1.023 49 V CA -0.547 61.421 62.300 -0.552 0.000 0.857 49 V CB 1.537 32.957 31.823 -0.672 0.000 0.985 49 V HN 0.333 nan 8.190 nan 0.000 0.443 50 E N 3.738 123.845 120.200 -0.155 0.000 2.482 50 E HA 0.404 4.754 4.350 -0.000 0.000 0.196 50 E C 0.953 177.501 176.600 -0.087 0.000 1.047 50 E CA 1.004 57.360 56.400 -0.073 0.000 0.869 50 E CB 0.120 29.799 29.700 -0.034 0.000 0.836 50 E HN 1.318 nan 8.360 nan 0.000 0.520 51 G N -0.671 108.051 108.800 -0.130 0.000 2.236 51 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.231 51 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.231 51 G C -0.998 173.835 174.900 -0.111 0.000 1.334 51 G CA -0.483 44.551 45.100 -0.110 0.000 1.137 51 G HN 0.598 nan 8.290 nan 0.000 0.482 52 V N -1.166 118.698 119.914 -0.083 0.000 2.971 52 V HA 0.892 5.012 4.120 -0.000 0.000 0.309 52 V C 0.016 176.075 176.094 -0.057 0.000 1.130 52 V CA -0.375 61.880 62.300 -0.075 0.000 0.964 52 V CB 1.348 33.130 31.823 -0.069 0.000 1.029 52 V HN 1.757 nan 8.190 nan 0.000 0.427 53 I N 0.405 120.943 120.570 -0.052 0.000 3.170 53 I HA 0.739 4.908 4.170 -0.000 0.000 0.312 53 I C -0.604 175.491 176.117 -0.035 0.000 1.085 53 I CA -0.887 60.389 61.300 -0.040 0.000 0.999 53 I CB 2.172 40.149 38.000 -0.038 0.000 1.233 53 I HN 0.681 nan 8.210 nan 0.000 0.467 54 N N 3.045 121.728 118.700 -0.028 0.000 2.501 54 N HA 0.400 5.140 4.740 -0.000 0.000 0.245 54 N C -1.640 173.857 175.510 -0.022 0.000 0.974 54 N CA -0.417 52.618 53.050 -0.025 0.000 0.941 54 N CB 1.172 39.647 38.487 -0.021 0.000 1.122 54 N HN 0.682 nan 8.380 nan 0.000 0.507 55 L N 4.277 125.486 121.223 -0.022 0.000 2.287 55 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 55 L C 0.211 177.072 176.870 -0.016 0.000 1.022 55 L CA -0.145 54.684 54.840 -0.019 0.000 0.814 55 L CB 0.549 42.596 42.059 -0.020 0.000 1.217 55 L HN 0.565 nan 8.230 nan 0.000 0.420 56 R N 4.571 125.062 120.500 -0.014 0.000 3.211 56 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 56 R C 0.988 177.281 176.300 -0.012 0.000 0.915 56 R CA 0.810 56.903 56.100 -0.012 0.000 0.621 56 R CB -2.330 27.963 30.300 -0.011 0.000 1.008 56 R HN 1.266 nan 8.270 nan 0.000 0.471 57 G N -0.373 108.419 108.800 -0.013 0.000 2.184 57 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.264 57 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.264 57 G C 0.183 175.074 174.900 -0.015 0.000 0.975 57 G CA 0.766 45.858 45.100 -0.014 0.000 0.642 57 G HN 0.733 nan 8.290 nan 0.000 0.536 58 R N -0.603 119.887 120.500 -0.017 0.000 2.711 58 R HA 0.800 5.140 4.340 -0.000 0.000 0.284 58 R C -0.273 176.013 176.300 -0.024 0.000 0.968 58 R CA -1.275 54.813 56.100 -0.019 0.000 0.924 58 R CB 1.507 31.796 30.300 -0.018 0.000 1.162 58 R HN 0.118 nan 8.270 nan 0.000 0.465 59 I N 3.380 123.934 120.570 -0.027 0.000 2.337 59 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 59 I C -0.147 175.946 176.117 -0.040 0.000 1.046 59 I CA -0.320 60.960 61.300 -0.033 0.000 1.324 59 I CB 0.792 38.772 38.000 -0.034 0.000 1.409 59 I HN 0.447 nan 8.210 nan 0.000 0.494 60 I N 9.015 129.558 120.570 -0.045 0.000 2.441 60 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 60 I C -2.239 173.833 176.117 -0.074 0.000 0.994 60 I CA -2.104 59.163 61.300 -0.054 0.000 1.144 60 I CB 2.438 40.410 38.000 -0.047 0.000 1.314 60 I HN 0.313 nan 8.210 nan 0.000 0.445 61 P HA 0.141 nan 4.420 nan 0.000 0.287 61 P C -0.792 176.408 177.300 -0.168 0.000 1.294 61 P CA -0.233 62.786 63.100 -0.134 0.000 0.776 61 P CB 1.376 32.989 31.700 -0.146 0.000 0.889 62 V N 5.471 125.285 119.914 -0.167 0.000 2.277 62 V HA 0.111 4.231 4.120 -0.000 0.000 0.269 62 V C 0.785 176.742 176.094 -0.228 0.000 1.036 62 V CA -0.656 61.538 62.300 -0.178 0.000 0.821 62 V CB 1.200 32.955 31.823 -0.114 0.000 1.052 62 V HN 0.310 nan 8.190 nan 0.000 0.462 63 V N 4.264 123.979 119.914 -0.333 0.000 2.775 63 V HA 0.158 4.278 4.120 -0.000 0.000 0.299 63 V C 0.628 176.610 176.094 -0.186 0.000 1.062 63 V CA -0.324 61.774 62.300 -0.336 0.000 1.063 63 V CB 1.405 32.977 31.823 -0.419 0.000 0.994 63 V HN 0.933 nan 8.190 nan 0.000 0.483 64 N N 2.628 121.306 118.700 -0.036 0.000 2.462 64 N HA 0.183 4.923 4.740 -0.000 0.000 0.242 64 N C 0.765 176.352 175.510 0.129 0.000 1.010 64 N CA -0.705 52.363 53.050 0.031 0.000 0.939 64 N CB 0.808 39.336 38.487 0.068 0.000 1.127 64 N HN 0.639 nan 8.380 nan 0.000 0.509 65 L N 5.308 126.625 121.223 0.155 0.000 1.989 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 65 L C 2.325 179.303 176.870 0.180 0.000 1.071 65 L CA 2.022 57.022 54.840 0.267 0.000 0.749 65 L CB -0.878 41.408 42.059 0.379 0.000 0.890 65 L HN 0.743 nan 8.230 nan 0.000 0.431 66 A N -1.021 121.846 122.820 0.078 0.000 1.927 66 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 66 A C 2.430 180.145 177.584 0.217 0.000 1.185 66 A CA 2.200 54.275 52.037 0.062 0.000 0.639 66 A CB -0.600 18.291 19.000 -0.182 0.000 0.820 66 A HN 0.388 nan 8.150 nan 0.000 0.451 67 K N -0.405 120.173 120.400 0.296 0.000 2.137 67 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 67 K C 1.818 178.582 176.600 0.273 0.000 1.052 67 K CA 1.042 57.581 56.287 0.419 0.000 0.961 67 K CB -0.427 32.420 32.500 0.578 0.000 0.741 67 K HN 0.574 nan 8.250 nan 0.000 0.452 68 I N 0.761 121.481 120.570 0.250 0.000 2.454 68 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 68 I C 1.657 177.834 176.117 0.100 0.000 1.156 68 I CA 0.873 62.261 61.300 0.146 0.000 1.433 68 I CB 0.189 38.293 38.000 0.173 0.000 1.082 68 I HN 0.073 nan 8.210 nan 0.000 0.432 69 L N 0.664 121.971 121.223 0.140 0.000 2.130 69 L HA 0.252 4.592 4.340 -0.000 0.000 0.200 69 L C 1.192 178.186 176.870 0.206 0.000 1.075 69 L CA 0.809 55.732 54.840 0.138 0.000 0.768 69 L CB -0.478 41.625 42.059 0.074 0.000 0.933 69 L HN 0.392 nan 8.230 nan 0.000 0.451 70 G N 1.436 110.359 108.800 0.204 0.000 3.030 70 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.233 70 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.233 70 G C -0.445 174.574 174.900 0.199 0.000 1.091 70 G CA 0.130 45.343 45.100 0.190 0.000 1.113 70 G HN 0.352 nan 8.290 nan 0.000 0.556 71 I N -3.383 117.313 120.570 0.210 0.000 3.631 71 I HA 0.817 4.987 4.170 -0.000 0.000 0.294 71 I C 0.542 176.773 176.117 0.189 0.000 1.154 71 I CA -1.203 60.208 61.300 0.184 0.000 1.092 71 I CB 1.034 39.139 38.000 0.176 0.000 1.367 71 I HN 0.077 nan 8.210 nan 0.000 0.470 72 S N 2.021 117.808 115.700 0.146 0.000 2.714 72 S HA 0.139 4.609 4.470 -0.000 0.000 0.318 72 S C -0.711 174.003 174.600 0.191 0.000 1.219 72 S CA 0.200 58.484 58.200 0.141 0.000 1.175 72 S CB -1.117 62.137 63.200 0.089 0.000 0.961 72 S HN 0.353 nan 8.310 nan 0.000 0.518 73 F N 3.665 123.646 119.950 0.051 0.000 2.482 73 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 73 F C -0.298 175.526 175.800 0.041 0.000 1.115 73 F CA -1.241 56.790 58.000 0.052 0.000 0.955 73 F CB 1.356 40.388 39.000 0.054 0.000 1.136 73 F HN 0.488 nan 8.300 nan 0.000 0.452 74 D N 5.102 125.712 120.400 0.348 0.000 2.871 74 D HA 0.078 4.718 4.640 -0.000 0.000 0.209 74 D C -0.190 176.184 176.300 0.124 0.000 1.292 74 D CA -0.137 54.029 54.000 0.276 0.000 0.869 74 D CB 1.747 42.630 40.800 0.139 0.000 1.663 74 D HN 0.600 nan 8.370 nan 0.000 0.557 75 E N 1.376 121.690 120.200 0.190 0.000 2.060 75 E HA -0.063 4.286 4.350 -0.000 0.000 0.189 75 E C 0.979 177.606 176.600 0.044 0.000 0.974 75 E CA 0.564 57.022 56.400 0.097 0.000 0.808 75 E CB 0.328 30.133 29.700 0.174 0.000 0.768 75 E HN 0.477 nan 8.360 nan 0.000 0.453 76 Q N 0.633 120.466 119.800 0.055 0.000 2.576 76 Q HA -0.069 4.271 4.340 -0.000 0.000 0.219 76 Q C 1.151 177.164 176.000 0.022 0.000 0.976 76 Q CA 0.651 56.474 55.803 0.033 0.000 0.977 76 Q CB 0.141 28.900 28.738 0.035 0.000 0.988 76 Q HN 0.169 nan 8.270 nan 0.000 0.555 77 K N -1.178 119.231 120.400 0.015 0.000 2.403 77 K HA 0.235 4.555 4.320 -0.000 0.000 0.199 77 K C 0.340 176.935 176.600 -0.007 0.000 1.199 77 K CA -0.044 56.247 56.287 0.007 0.000 0.924 77 K CB 0.537 33.043 32.500 0.011 0.000 1.137 77 K HN 0.184 nan 8.250 nan 0.000 0.510 78 M N 2.435 122.019 119.600 -0.027 0.000 2.522 78 M HA 0.039 4.519 4.480 -0.000 0.000 0.333 78 M C 0.005 176.289 176.300 -0.026 0.000 1.632 78 M CA 0.904 56.180 55.300 -0.041 0.000 1.293 78 M CB 0.111 32.657 32.600 -0.090 0.000 1.857 78 M HN -0.084 nan 8.290 nan 0.000 0.456 79 K N 0.599 120.989 120.400 -0.017 0.000 2.438 79 K HA 0.258 4.578 4.320 -0.000 0.000 0.205 79 K C -0.397 176.194 176.600 -0.016 0.000 1.033 79 K CA -0.095 56.185 56.287 -0.013 0.000 1.089 79 K CB 0.833 33.329 32.500 -0.006 0.000 0.857 79 K HN 0.430 nan 8.250 nan 0.000 0.522 80 S N 1.237 116.924 115.700 -0.022 0.000 2.521 80 S HA 0.522 4.992 4.470 -0.000 0.000 0.295 80 S C -0.585 173.993 174.600 -0.038 0.000 1.098 80 S CA -0.708 57.475 58.200 -0.028 0.000 0.999 80 S CB 1.623 64.806 63.200 -0.027 0.000 1.034 80 S HN 0.103 nan 8.310 nan 0.000 0.483 81 I N 2.999 123.550 120.570 -0.032 0.000 2.433 81 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 81 I C -0.757 175.349 176.117 -0.018 0.000 1.001 81 I CA -0.653 60.635 61.300 -0.021 0.000 1.119 81 I CB 1.509 39.497 38.000 -0.020 0.000 1.289 81 I HN 0.484 nan 8.210 nan 0.000 0.438 82 I N 6.731 127.306 120.570 0.008 0.000 2.310 82 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 82 I C -0.064 176.087 176.117 0.057 0.000 1.073 82 I CA -0.634 60.665 61.300 -0.002 0.000 1.216 82 I CB 1.075 39.038 38.000 -0.061 0.000 1.415 82 I HN 0.228 nan 8.210 nan 0.000 0.480 83 V N 5.644 125.571 119.914 0.020 0.000 2.637 83 V HA 0.481 4.601 4.120 -0.000 0.000 0.296 83 V C 0.638 176.734 176.094 0.004 0.000 1.046 83 V CA -0.012 62.302 62.300 0.024 0.000 1.066 83 V CB 1.115 32.937 31.823 -0.001 0.000 0.968 83 V HN 0.839 nan 8.190 nan 0.000 0.483 84 A N 5.675 128.507 122.820 0.019 0.000 2.539 84 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 84 A C -0.587 176.991 177.584 -0.011 0.000 1.073 84 A CA -0.867 51.151 52.037 -0.032 0.000 0.700 84 A CB 1.711 20.640 19.000 -0.119 0.000 1.296 84 A HN 0.757 nan 8.150 nan 0.000 0.405 85 R N 1.230 121.713 120.500 -0.028 0.000 2.532 85 R HA 0.611 4.951 4.340 -0.000 0.000 0.297 85 R C -0.669 175.618 176.300 -0.023 0.000 0.984 85 R CA -0.167 55.923 56.100 -0.018 0.000 0.884 85 R CB 1.758 32.048 30.300 -0.016 0.000 1.182 85 R HN 0.807 nan 8.270 nan 0.000 0.442 86 T N 2.301 116.846 114.554 -0.015 0.000 2.946 86 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 86 T C 0.974 175.669 174.700 -0.008 0.000 1.143 86 T CA -0.649 61.442 62.100 -0.014 0.000 0.944 86 T CB 0.529 69.392 68.868 -0.008 0.000 1.800 86 T HN 0.419 nan 8.240 nan 0.000 0.590 87 K N 0.869 121.266 120.400 -0.005 0.000 2.044 87 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 87 K C 1.649 178.247 176.600 -0.003 0.000 1.049 87 K CA 1.905 58.191 56.287 -0.002 0.000 0.927 87 K CB -0.141 32.360 32.500 0.001 0.000 0.713 87 K HN 0.521 nan 8.250 nan 0.000 0.443 88 D N -1.590 118.809 120.400 -0.002 0.000 2.473 88 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 88 D C -0.649 175.648 176.300 -0.005 0.000 1.106 88 D CA -0.045 53.953 54.000 -0.003 0.000 0.854 88 D CB 0.863 41.662 40.800 -0.001 0.000 1.192 88 D HN -0.160 nan 8.370 nan 0.000 0.503 89 V N 1.073 120.985 119.914 -0.003 0.000 2.743 89 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 89 V C -0.123 175.967 176.094 -0.005 0.000 1.057 89 V CA -0.574 61.724 62.300 -0.004 0.000 1.006 89 V CB 1.694 33.518 31.823 0.003 0.000 1.024 89 V HN 0.066 nan 8.190 nan 0.000 0.473 90 E N 1.789 121.982 120.200 -0.012 0.000 2.275 90 E HA 0.719 5.069 4.350 -0.000 0.000 0.270 90 E C -1.981 174.604 176.600 -0.025 0.000 0.882 90 E CA -0.351 56.042 56.400 -0.012 0.000 0.758 90 E CB 2.268 31.958 29.700 -0.017 0.000 1.195 90 E HN 0.468 nan 8.360 nan 0.000 0.419 91 V N 1.573 121.482 119.914 -0.008 0.000 3.114 91 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 91 V C -0.112 175.962 176.094 -0.032 0.000 1.168 91 V CA -0.794 61.463 62.300 -0.072 0.000 1.015 91 V CB 2.244 33.974 31.823 -0.156 0.000 1.050 91 V HN 0.741 nan 8.190 nan 0.000 0.433 92 G N 0.803 109.519 108.800 -0.141 0.000 2.557 92 G HA2 0.696 4.656 3.960 -0.000 0.000 0.310 92 G HA3 0.696 4.656 3.960 -0.000 0.000 0.310 92 G C -1.472 173.342 174.900 -0.143 0.000 1.328 92 G CA -0.287 44.786 45.100 -0.045 0.000 0.945 92 G HN 0.284 nan 8.290 nan 0.000 0.494 93 F N 1.529 121.425 119.950 -0.091 0.000 2.408 93 F HA 0.434 4.961 4.527 -0.000 0.000 0.344 93 F C 0.459 176.209 175.800 -0.083 0.000 1.112 93 F CA -0.940 57.023 58.000 -0.063 0.000 1.096 93 F CB 2.009 40.989 39.000 -0.033 0.000 1.129 93 F HN 0.150 nan 8.300 nan 0.000 0.486 94 L N 5.613 126.866 121.223 0.049 0.000 2.264 94 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 94 L C -0.744 176.117 176.870 -0.015 0.000 1.044 94 L CA -0.637 54.196 54.840 -0.012 0.000 0.807 94 L CB 0.759 42.786 42.059 -0.054 0.000 1.192 94 L HN 0.574 nan 8.230 nan 0.000 0.425 95 V N 0.588 120.480 119.914 -0.037 0.000 3.160 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.310 95 V C 0.162 176.253 176.094 -0.005 0.000 1.181 95 V CA -0.736 61.559 62.300 -0.008 0.000 1.047 95 V CB 1.747 33.566 31.823 -0.005 0.000 1.068 95 V HN 0.615 nan 8.190 nan 0.000 0.441 96 D N 1.218 121.632 120.400 0.023 0.000 2.092 96 D HA -0.014 4.626 4.640 -0.000 0.000 0.193 96 D C 0.840 177.152 176.300 0.020 0.000 0.994 96 D CA 2.605 56.612 54.000 0.013 0.000 0.828 96 D CB -0.080 40.732 40.800 0.019 0.000 0.963 96 D HN 0.847 nan 8.370 nan 0.000 0.450 97 R N -2.211 118.318 120.500 0.048 0.000 2.739 97 R HA 0.531 4.871 4.340 -0.000 0.000 0.266 97 R C -1.839 174.510 176.300 0.081 0.000 1.044 97 R CA -0.819 55.305 56.100 0.041 0.000 0.885 97 R CB 1.357 31.673 30.300 0.027 0.000 1.260 97 R HN -0.112 nan 8.270 nan 0.000 0.477 98 V N 3.840 123.790 119.914 0.059 0.000 2.435 98 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 98 V C 0.359 176.488 176.094 0.058 0.000 1.030 98 V CA -0.922 61.431 62.300 0.089 0.000 0.881 98 V CB 1.405 33.255 31.823 0.045 0.000 0.983 98 V HN 0.767 nan 8.190 nan 0.000 0.445 99 L N 5.984 127.241 121.223 0.057 0.000 2.095 99 L HA 0.476 4.816 4.340 -0.000 0.000 0.204 99 L C 1.248 178.133 176.870 0.025 0.000 1.080 99 L CA 1.798 56.653 54.840 0.025 0.000 0.759 99 L CB -1.933 40.129 42.059 0.005 0.000 0.914 99 L HN 1.019 nan 8.230 nan 0.000 0.439 100 G N -1.157 107.664 108.800 0.036 0.000 2.315 100 G HA2 0.052 4.012 3.960 -0.000 0.000 0.296 100 G HA3 0.052 4.012 3.960 -0.000 0.000 0.296 100 G C -0.820 174.096 174.900 0.026 0.000 1.289 100 G CA -0.484 44.634 45.100 0.029 0.000 0.996 100 G HN 0.041 nan 8.290 nan 0.000 0.487 101 V N -0.977 118.951 119.914 0.022 0.000 2.811 101 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 101 V C 0.400 176.504 176.094 0.018 0.000 1.063 101 V CA -0.315 61.998 62.300 0.021 0.000 1.088 101 V CB 1.185 33.022 31.823 0.023 0.000 0.982 101 V HN 1.465 nan 8.190 nan 0.000 0.485 102 L N 2.883 124.117 121.223 0.019 0.000 2.434 102 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 102 L C -0.359 176.538 176.870 0.044 0.000 0.983 102 L CA -0.725 54.129 54.840 0.022 0.000 0.820 102 L CB 2.109 44.173 42.059 0.009 0.000 1.361 102 L HN 0.737 nan 8.230 nan 0.000 0.410 103 R N 3.692 124.223 120.500 0.051 0.000 2.233 103 R HA 0.563 4.903 4.340 -0.000 0.000 0.334 103 R C -1.091 175.263 176.300 0.091 0.000 1.037 103 R CA -0.556 55.589 56.100 0.076 0.000 0.920 103 R CB 0.483 30.818 30.300 0.059 0.000 1.137 103 R HN 0.553 nan 8.270 nan 0.000 0.492 104 I N 1.248 121.906 120.570 0.147 0.000 2.822 104 I HA 0.444 4.614 4.170 -0.000 0.000 0.312 104 I C 0.412 176.647 176.117 0.196 0.000 1.011 104 I CA -0.254 61.147 61.300 0.168 0.000 1.105 104 I CB 2.181 40.303 38.000 0.204 0.000 1.291 104 I HN 0.454 nan 8.210 nan 0.000 0.474 105 T N 1.282 115.910 114.554 0.123 0.000 2.840 105 T HA 0.265 4.615 4.350 -0.000 0.000 0.317 105 T C 0.538 175.223 174.700 -0.025 0.000 1.401 105 T CA -0.395 61.720 62.100 0.025 0.000 1.028 105 T CB 1.001 69.869 68.868 -0.001 0.000 1.317 105 T HN 0.537 nan 8.240 nan 0.000 0.495 106 E N 1.513 121.647 120.200 -0.110 0.000 2.181 106 E HA -0.295 4.055 4.350 -0.000 0.000 0.225 106 E C 2.321 178.889 176.600 -0.053 0.000 1.073 106 E CA 3.007 59.344 56.400 -0.105 0.000 0.916 106 E CB -0.995 28.636 29.700 -0.114 0.000 0.793 106 E HN 0.771 nan 8.360 nan 0.000 0.472 107 N N 0.707 119.386 118.700 -0.036 0.000 2.036 107 N HA -0.254 4.486 4.740 -0.000 0.000 0.195 107 N C 1.744 177.247 175.510 -0.011 0.000 1.037 107 N CA 2.167 55.204 53.050 -0.021 0.000 0.855 107 N CB -0.940 37.538 38.487 -0.015 0.000 1.033 107 N HN 0.363 nan 8.380 nan 0.000 0.423 108 Q N 0.039 119.839 119.800 0.001 0.000 2.167 108 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 108 Q C 1.004 177.012 176.000 0.014 0.000 0.970 108 Q CA 0.598 56.409 55.803 0.013 0.000 0.855 108 Q CB -1.183 27.573 28.738 0.030 0.000 0.911 108 Q HN 0.801 nan 8.270 nan 0.000 0.438 109 L N 1.284 122.514 121.223 0.012 0.000 2.418 109 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 109 L C -0.451 176.406 176.870 -0.020 0.000 1.135 109 L CA -0.321 54.518 54.840 -0.002 0.000 0.870 109 L CB 0.218 42.272 42.059 -0.008 0.000 1.154 109 L HN -0.205 nan 8.230 nan 0.000 0.462 110 D N 3.564 123.954 120.400 -0.016 0.000 2.299 110 D HA 0.598 5.237 4.640 -0.000 0.000 0.243 110 D C -1.206 175.086 176.300 -0.013 0.000 0.982 110 D CA -0.447 53.545 54.000 -0.012 0.000 0.924 110 D CB 1.588 42.386 40.800 -0.002 0.000 1.238 110 D HN 0.732 nan 8.370 nan 0.000 0.484 111 L N 2.233 123.451 121.223 -0.008 0.000 2.529 111 L HA 0.312 4.652 4.340 -0.000 0.000 0.260 111 L C -0.735 176.139 176.870 0.007 0.000 0.997 111 L CA -0.292 54.547 54.840 -0.001 0.000 0.885 111 L CB 1.809 43.863 42.059 -0.008 0.000 1.185 111 L HN 0.439 nan 8.230 nan 0.000 0.442 112 T N -1.311 113.252 114.554 0.015 0.000 3.514 112 T HA 0.076 4.426 4.350 -0.000 0.000 0.259 112 T C 1.009 175.724 174.700 0.025 0.000 1.466 112 T CA -0.504 61.604 62.100 0.013 0.000 1.562 112 T CB -0.210 68.662 68.868 0.007 0.000 0.924 112 T HN 0.616 nan 8.240 nan 0.000 0.678 113 N N 0.154 118.874 118.700 0.034 0.000 2.585 113 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 113 N C 1.047 176.583 175.510 0.044 0.000 1.102 113 N CA 0.438 53.521 53.050 0.055 0.000 0.920 113 N CB -0.206 38.319 38.487 0.063 0.000 0.963 113 N HN 0.330 nan 8.380 nan 0.000 0.447 114 V N -1.174 118.753 119.914 0.022 0.000 3.647 114 V HA 0.144 4.264 4.120 -0.000 0.000 0.279 114 V C 1.826 177.915 176.094 -0.010 0.000 1.314 114 V CA 0.369 62.674 62.300 0.009 0.000 1.125 114 V CB -0.100 31.726 31.823 0.005 0.000 0.907 114 V HN 0.331 nan 8.190 nan 0.000 0.434 115 S N 0.798 116.493 115.700 -0.009 0.000 2.348 115 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 115 S C 0.766 175.324 174.600 -0.070 0.000 1.033 115 S CA 0.855 59.038 58.200 -0.028 0.000 0.974 115 S CB -0.117 63.075 63.200 -0.013 0.000 0.868 115 S HN 0.892 nan 8.310 nan 0.000 0.459 116 D N 1.311 121.667 120.400 -0.073 0.000 2.414 116 D HA 0.166 4.806 4.640 -0.000 0.000 0.242 116 D C 0.799 176.901 176.300 -0.330 0.000 1.129 116 D CA -0.340 53.524 54.000 -0.226 0.000 0.885 116 D CB 0.649 41.395 40.800 -0.089 0.000 1.198 116 D HN 0.198 nan 8.370 nan 0.000 0.437 117 K N 1.204 121.260 120.400 -0.574 0.000 2.057 117 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 117 K C 0.295 176.719 176.600 -0.294 0.000 1.049 117 K CA 0.700 56.742 56.287 -0.409 0.000 0.931 117 K CB -0.705 31.572 32.500 -0.372 0.000 0.714 117 K HN 0.512 nan 8.250 nan 0.000 0.440 118 F N 2.096 122.062 119.950 0.027 0.000 2.490 118 F HA 0.462 4.989 4.527 -0.000 0.000 0.357 118 F C 1.423 177.243 175.800 0.033 0.000 1.166 118 F CA -1.294 56.724 58.000 0.031 0.000 1.116 118 F CB -0.773 38.251 39.000 0.040 0.000 1.171 118 F HN 0.113 nan 8.300 nan 0.000 0.576 119 G N 3.665 112.577 108.800 0.187 0.000 3.035 119 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.201 119 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.201 119 G C 1.518 176.511 174.900 0.155 0.000 1.154 119 G CA 0.492 45.672 45.100 0.134 0.000 0.836 119 G HN 0.537 nan 8.290 nan 0.000 0.935 120 K N 0.466 120.935 120.400 0.115 0.000 2.366 120 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 120 K C 2.246 178.909 176.600 0.105 0.000 1.044 120 K CA 0.533 56.882 56.287 0.103 0.000 0.973 120 K CB -0.241 32.304 32.500 0.074 0.000 0.767 120 K HN 0.494 nan 8.250 nan 0.000 0.475 121 K N 1.714 122.180 120.400 0.109 0.000 2.228 121 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 121 K C 0.198 176.818 176.600 0.034 0.000 1.045 121 K CA 1.250 57.576 56.287 0.066 0.000 0.931 121 K CB 0.082 32.623 32.500 0.068 0.000 0.727 121 K HN 0.168 nan 8.250 nan 0.000 0.458 122 S N 0.139 115.896 115.700 0.094 0.000 2.594 122 S HA 0.368 4.838 4.470 -0.000 0.000 0.296 122 S C -0.487 174.221 174.600 0.181 0.000 1.124 122 S CA -1.229 57.024 58.200 0.087 0.000 1.011 122 S CB 2.037 65.251 63.200 0.025 0.000 1.016 122 S HN -0.061 nan 8.310 nan 0.000 0.485 123 K N 1.894 122.431 120.400 0.227 0.000 2.545 123 K HA 0.324 4.644 4.320 -0.000 0.000 0.269 123 K C 1.301 178.031 176.600 0.217 0.000 1.071 123 K CA 0.272 56.717 56.287 0.264 0.000 0.919 123 K CB -0.482 32.294 32.500 0.460 0.000 1.169 123 K HN 0.924 nan 8.250 nan 0.000 0.493 124 G N 0.481 109.359 108.800 0.130 0.000 2.690 124 G HA2 0.078 4.038 3.960 -0.000 0.000 0.239 124 G HA3 0.078 4.038 3.960 -0.000 0.000 0.239 124 G C -0.474 174.489 174.900 0.105 0.000 1.233 124 G CA -0.435 44.712 45.100 0.078 0.000 0.847 124 G HN 0.312 nan 8.290 nan 0.000 0.588 125 L N 2.383 123.656 121.223 0.082 0.000 2.255 125 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 125 L C 0.323 177.219 176.870 0.043 0.000 1.046 125 L CA -0.428 54.462 54.840 0.082 0.000 0.816 125 L CB 0.511 42.617 42.059 0.078 0.000 1.197 125 L HN 0.404 nan 8.230 nan 0.000 0.427 126 V N 4.012 123.952 119.914 0.043 0.000 2.834 126 V HA 0.753 4.873 4.120 -0.000 0.000 0.313 126 V C -0.414 175.691 176.094 0.018 0.000 1.060 126 V CA -0.740 61.574 62.300 0.023 0.000 0.989 126 V CB 1.777 33.615 31.823 0.025 0.000 1.041 126 V HN 0.897 nan 8.190 nan 0.000 0.459 127 K N 0.861 121.269 120.400 0.012 0.000 2.443 127 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 127 K C -1.100 175.504 176.600 0.007 0.000 0.972 127 K CA -0.589 55.702 56.287 0.005 0.000 0.833 127 K CB 2.405 34.907 32.500 0.002 0.000 1.317 127 K HN 0.746 nan 8.250 nan 0.000 0.441 128 T N 0.813 115.368 114.554 0.001 0.000 3.041 128 T HA 0.182 4.532 4.350 -0.000 0.000 0.321 128 T C -1.486 173.213 174.700 -0.002 0.000 1.184 128 T CA 0.265 62.367 62.100 0.003 0.000 1.050 128 T CB 0.759 69.630 68.868 0.006 0.000 1.159 128 T HN 0.941 nan 8.240 nan 0.000 0.469 129 D N 2.096 122.496 120.400 -0.000 0.000 2.792 129 D HA -0.094 4.546 4.640 -0.000 0.000 0.231 129 D C 0.730 177.028 176.300 -0.004 0.000 1.160 129 D CA 1.772 55.770 54.000 -0.002 0.000 0.697 129 D CB -1.884 38.914 40.800 -0.003 0.000 1.070 129 D HN 1.522 nan 8.370 nan 0.000 0.426 130 G N -0.643 108.155 108.800 -0.004 0.000 2.422 130 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.290 130 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.290 130 G C -0.213 174.683 174.900 -0.007 0.000 1.059 130 G CA 0.120 45.217 45.100 -0.005 0.000 1.242 130 G HN 0.548 nan 8.290 nan 0.000 0.520 131 R N -0.383 120.112 120.500 -0.009 0.000 2.808 131 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 131 R C 0.119 176.410 176.300 -0.015 0.000 0.995 131 R CA -1.182 54.908 56.100 -0.016 0.000 0.917 131 R CB 0.995 31.280 30.300 -0.024 0.000 1.217 131 R HN 0.230 nan 8.270 nan 0.000 0.471 132 L N 1.990 123.201 121.223 -0.021 0.000 3.001 132 L HA 0.411 4.751 4.340 -0.000 0.000 0.234 132 L C 0.624 177.476 176.870 -0.030 0.000 1.321 132 L CA 0.310 55.141 54.840 -0.014 0.000 1.138 132 L CB -0.711 41.344 42.059 -0.007 0.000 1.503 132 L HN 0.348 nan 8.230 nan 0.000 0.487 133 I N 1.771 122.316 120.570 -0.041 0.000 2.471 133 I HA -0.002 4.168 4.170 -0.000 0.000 0.294 133 I C -0.033 176.060 176.117 -0.040 0.000 1.123 133 I CA -0.054 61.201 61.300 -0.075 0.000 1.336 133 I CB 0.191 38.150 38.000 -0.068 0.000 1.430 133 I HN 0.160 nan 8.210 nan 0.000 0.533 134 I N 7.473 128.002 120.570 -0.068 0.000 2.441 134 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 134 I C 0.010 176.105 176.117 -0.036 0.000 1.049 134 I CA -0.124 61.175 61.300 -0.001 0.000 1.381 134 I CB 0.093 38.103 38.000 0.016 0.000 1.409 134 I HN 0.334 nan 8.210 nan 0.000 0.523 135 Y N 7.342 127.591 120.300 -0.084 0.000 2.691 135 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 135 Y C -0.394 175.471 175.900 -0.058 0.000 1.148 135 Y CA -0.797 57.244 58.100 -0.098 0.000 1.430 135 Y CB 0.042 38.464 38.460 -0.063 0.000 1.303 135 Y HN 0.305 nan 8.280 nan 0.000 0.499 136 L N 3.805 124.922 121.223 -0.176 0.000 2.467 136 L HA 0.097 4.437 4.340 -0.000 0.000 0.270 136 L C 0.223 177.025 176.870 -0.112 0.000 1.205 136 L CA 0.185 54.974 54.840 -0.085 0.000 0.828 136 L CB 0.436 42.507 42.059 0.020 0.000 1.101 136 L HN 0.556 nan 8.230 nan 0.000 0.479 137 D N 1.775 122.158 120.400 -0.028 0.000 2.473 137 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 137 D C 1.144 177.398 176.300 -0.077 0.000 1.089 137 D CA -0.461 53.513 54.000 -0.043 0.000 0.883 137 D CB 0.701 41.523 40.800 0.036 0.000 1.029 137 D HN 0.218 nan 8.370 nan 0.000 0.517 138 I N 2.608 123.069 120.570 -0.181 0.000 2.032 138 I HA -0.285 3.885 4.170 -0.000 0.000 0.231 138 I C 1.369 177.386 176.117 -0.167 0.000 1.035 138 I CA 1.334 62.429 61.300 -0.343 0.000 1.312 138 I CB -0.750 36.925 38.000 -0.542 0.000 1.041 138 I HN 0.409 nan 8.210 nan 0.000 0.390 139 D N 0.332 120.659 120.400 -0.123 0.000 2.311 139 D HA -0.263 4.377 4.640 -0.000 0.000 0.204 139 D C 2.121 178.410 176.300 -0.019 0.000 1.000 139 D CA 1.505 55.472 54.000 -0.054 0.000 0.910 139 D CB -0.132 40.649 40.800 -0.031 0.000 0.900 139 D HN 0.398 nan 8.370 nan 0.000 0.463 140 K N -0.265 120.126 120.400 -0.015 0.000 2.108 140 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 140 K C 2.023 178.635 176.600 0.020 0.000 1.036 140 K CA 0.032 56.326 56.287 0.011 0.000 0.965 140 K CB -0.008 32.506 32.500 0.024 0.000 0.804 140 K HN -0.007 nan 8.250 nan 0.000 0.454 141 I N 2.116 122.698 120.570 0.020 0.000 2.248 141 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 141 I C 1.797 177.976 176.117 0.103 0.000 1.107 141 I CA 1.570 62.906 61.300 0.059 0.000 1.373 141 I CB -0.423 37.626 38.000 0.081 0.000 1.055 141 I HN 0.340 nan 8.210 nan 0.000 0.418 142 I N 0.977 121.612 120.570 0.109 0.000 2.179 142 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 142 I C 2.527 178.688 176.117 0.074 0.000 1.088 142 I CA 1.772 63.155 61.300 0.137 0.000 1.357 142 I CB -0.376 37.688 38.000 0.107 0.000 1.051 142 I HN 0.337 nan 8.210 nan 0.000 0.409 143 E N 0.986 121.213 120.200 0.044 0.000 2.265 143 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 143 E C 1.901 178.518 176.600 0.028 0.000 0.996 143 E CA 1.037 57.456 56.400 0.031 0.000 0.832 143 E CB 0.079 29.793 29.700 0.022 0.000 0.756 143 E HN 0.429 nan 8.360 nan 0.000 0.491 144 E N 0.182 120.398 120.200 0.026 0.000 2.152 144 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 144 E C 2.116 178.710 176.600 -0.010 0.000 0.983 144 E CA 0.874 57.273 56.400 -0.001 0.000 0.818 144 E CB 0.067 29.757 29.700 -0.017 0.000 0.758 144 E HN 0.498 nan 8.360 nan 0.000 0.467 145 I N 0.980 121.572 120.570 0.037 0.000 2.339 145 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 145 I C 2.754 178.949 176.117 0.130 0.000 1.096 145 I CA 1.272 62.647 61.300 0.126 0.000 1.408 145 I CB -0.654 37.491 38.000 0.240 0.000 1.092 145 I HN 0.144 nan 8.210 nan 0.000 0.423 146 T N -0.007 114.594 114.554 0.079 0.000 2.502 146 T HA -0.126 4.224 4.350 -0.000 0.000 0.258 146 T C 1.301 176.030 174.700 0.048 0.000 1.146 146 T CA 0.585 62.717 62.100 0.053 0.000 1.208 146 T CB -1.115 67.773 68.868 0.033 0.000 0.864 146 T HN 0.022 nan 8.240 nan 0.000 0.402 147 V N 0.000 119.935 119.914 0.034 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.316 62.300 0.027 0.000 1.235 147 V CB 0.000 31.835 31.823 0.020 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556