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 2qkm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEDENILRNA VNLQVLKFHY PEIESIIDIA SHVAVYQFDX XXXKWLKTSI DATA SEQUENCE EGTFFLVKDQ RARVGYVILN RNSPENLYLF INHPSNVHLV DRYLIHRTEN DATA SEQUENCE QHVVGLWMFD PNDMSRIFNI VKESLLR 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N -0.918 119.285 120.200 0.006 0.000 2.445 2 E HA 0.098 4.450 4.350 0.004 0.000 0.189 2 E C 0.028 176.633 176.600 0.009 0.000 1.069 2 E CA 0.501 56.906 56.400 0.008 0.000 0.871 2 E CB -0.229 29.476 29.700 0.008 0.000 0.991 2 E HN 0.513 nan 8.360 nan 0.000 0.481 3 D N 2.203 122.607 120.400 0.008 0.000 2.144 3 D HA -0.206 4.436 4.640 0.004 0.000 0.200 3 D C 1.740 178.046 176.300 0.009 0.000 0.978 3 D CA 1.465 55.469 54.000 0.008 0.000 0.833 3 D CB -0.032 40.772 40.800 0.006 0.000 0.961 3 D HN 0.677 nan 8.370 nan 0.000 0.470 4 E N 1.235 121.440 120.200 0.009 0.000 2.118 4 E HA -0.195 4.157 4.350 0.004 0.000 0.195 4 E C 1.538 178.146 176.600 0.014 0.000 0.992 4 E CA 0.860 57.266 56.400 0.010 0.000 0.804 4 E CB -0.238 29.467 29.700 0.008 0.000 0.741 4 E HN 0.166 nan 8.360 nan 0.000 0.458 5 N N 0.887 119.596 118.700 0.015 0.000 2.171 5 N HA -0.083 4.659 4.740 0.004 0.000 0.184 5 N C 1.945 177.468 175.510 0.023 0.000 1.021 5 N CA 1.057 54.119 53.050 0.020 0.000 0.854 5 N CB -0.104 38.394 38.487 0.018 0.000 0.994 5 N HN 0.222 nan 8.380 nan 0.000 0.426 6 I N 1.325 121.907 120.570 0.019 0.000 2.163 6 I HA -0.184 3.988 4.170 0.004 0.000 0.243 6 I C 2.195 178.324 176.117 0.020 0.000 1.085 6 I CA 0.753 62.065 61.300 0.019 0.000 1.347 6 I CB -1.219 36.790 38.000 0.015 0.000 1.044 6 I HN 0.038 nan 8.210 nan 0.000 0.408 7 L N 0.476 121.709 121.223 0.017 0.000 2.012 7 L HA -0.181 4.161 4.340 0.004 0.000 0.210 7 L C 2.772 179.655 176.870 0.022 0.000 1.073 7 L CA 1.707 56.556 54.840 0.015 0.000 0.748 7 L CB -1.147 40.919 42.059 0.011 0.000 0.891 7 L HN 0.260 nan 8.230 nan 0.000 0.431 8 R N -0.173 120.344 120.500 0.028 0.000 2.081 8 R HA -0.177 4.165 4.340 0.004 0.000 0.235 8 R C 2.040 178.373 176.300 0.055 0.000 1.131 8 R CA 1.970 58.095 56.100 0.041 0.000 0.960 8 R CB -0.327 29.999 30.300 0.043 0.000 0.856 8 R HN 0.519 nan 8.270 nan 0.000 0.436 9 N N 0.083 118.813 118.700 0.050 0.000 2.036 9 N HA -0.225 4.518 4.740 0.004 0.000 0.195 9 N C 1.875 177.413 175.510 0.047 0.000 1.037 9 N CA 1.433 54.517 53.050 0.057 0.000 0.855 9 N CB -0.274 38.240 38.487 0.046 0.000 1.033 9 N HN 0.342 nan 8.380 nan 0.000 0.423 10 A N 0.919 123.758 122.820 0.031 0.000 1.908 10 A HA -0.107 4.215 4.320 0.004 0.000 0.218 10 A C 2.443 180.036 177.584 0.015 0.000 1.181 10 A CA 1.228 53.277 52.037 0.020 0.000 0.627 10 A CB -0.809 18.199 19.000 0.014 0.000 0.818 10 A HN 0.112 nan 8.150 nan 0.000 0.445 11 V N 0.510 120.435 119.914 0.018 0.000 2.223 11 V HA -0.340 3.783 4.120 0.004 0.000 0.244 11 V C 2.167 178.266 176.094 0.009 0.000 1.045 11 V CA 2.348 64.653 62.300 0.009 0.000 1.000 11 V CB -1.300 30.533 31.823 0.018 0.000 0.635 11 V HN 0.690 nan 8.190 nan 0.000 0.445 12 N N -0.137 118.592 118.700 0.048 0.000 2.112 12 N HA -0.306 4.436 4.740 0.004 0.000 0.200 12 N C 1.711 177.192 175.510 -0.049 0.000 1.011 12 N CA 1.925 55.003 53.050 0.047 0.000 0.891 12 N CB -0.316 38.291 38.487 0.201 0.000 1.060 12 N HN 0.333 nan 8.380 nan 0.000 0.478 13 L N 1.433 122.651 121.223 -0.008 0.000 2.093 13 L HA -0.151 4.192 4.340 0.004 0.000 0.208 13 L C 2.141 178.996 176.870 -0.025 0.000 1.085 13 L CA 1.537 56.364 54.840 -0.021 0.000 0.755 13 L CB -0.414 41.650 42.059 0.009 0.000 0.904 13 L HN 0.215 nan 8.230 nan 0.000 0.435 14 Q N -1.302 118.487 119.800 -0.019 0.000 2.061 14 Q HA -0.215 4.128 4.340 0.004 0.000 0.204 14 Q C 2.200 178.186 176.000 -0.023 0.000 0.984 14 Q CA 2.080 57.873 55.803 -0.017 0.000 0.846 14 Q CB -0.396 28.324 28.738 -0.030 0.000 0.902 14 Q HN 0.439 nan 8.270 nan 0.000 0.421 15 V N 1.288 121.168 119.914 -0.056 0.000 2.255 15 V HA -0.292 3.831 4.120 0.004 0.000 0.247 15 V C 2.262 178.349 176.094 -0.011 0.000 1.051 15 V CA 1.759 64.022 62.300 -0.062 0.000 1.018 15 V CB -0.590 31.193 31.823 -0.068 0.000 0.641 15 V HN 0.358 nan 8.190 nan 0.000 0.445 16 L N -0.609 120.568 121.223 -0.077 0.000 2.046 16 L HA -0.211 4.132 4.340 0.004 0.000 0.208 16 L C 2.598 179.480 176.870 0.020 0.000 1.077 16 L CA 1.755 56.564 54.840 -0.052 0.000 0.747 16 L CB -0.718 41.227 42.059 -0.191 0.000 0.896 16 L HN 0.304 nan 8.230 nan 0.000 0.432 17 K N -0.521 119.881 120.400 0.003 0.000 2.147 17 K HA -0.211 4.111 4.320 0.004 0.000 0.205 17 K C 2.046 178.634 176.600 -0.020 0.000 1.049 17 K CA 1.397 57.692 56.287 0.014 0.000 0.936 17 K CB -0.258 32.252 32.500 0.018 0.000 0.722 17 K HN 0.132 nan 8.250 nan 0.000 0.446 18 F N 1.213 121.043 119.950 -0.200 0.000 2.234 18 F HA -0.184 4.345 4.527 0.004 0.000 0.299 18 F C 2.104 177.645 175.800 -0.432 0.000 1.087 18 F CA 1.481 59.292 58.000 -0.316 0.000 1.340 18 F CB 0.110 38.868 39.000 -0.405 0.000 1.031 18 F HN 0.125 nan 8.300 nan 0.000 0.500 19 H N -2.326 116.596 119.070 -0.247 0.000 2.486 19 H HA 0.137 4.695 4.556 0.003 0.000 0.287 19 H C -0.430 174.360 175.328 -0.898 0.000 1.010 19 H CA 0.823 56.493 56.048 -0.631 0.000 1.324 19 H CB -0.007 29.324 29.762 -0.718 0.000 1.446 19 H HN 0.197 nan 8.280 nan 0.000 0.537 20 Y N 0.674 120.961 120.300 -0.022 0.000 2.422 20 Y HA 0.210 4.762 4.550 0.003 0.000 0.344 20 Y C -1.883 174.001 175.900 -0.028 0.000 1.097 20 Y CA -1.953 56.134 58.100 -0.021 0.000 1.307 20 Y CB 1.678 40.087 38.460 -0.086 0.000 1.102 20 Y HN -0.039 nan 8.280 nan 0.000 0.520 21 P HA -0.180 nan 4.420 nan 0.000 0.219 21 P C 0.786 178.134 177.300 0.079 0.000 1.146 21 P CA 1.508 64.633 63.100 0.042 0.000 0.808 21 P CB 0.576 32.277 31.700 0.002 0.000 0.779 22 E N -0.067 120.211 120.200 0.131 0.000 2.274 22 E HA -0.014 4.338 4.350 0.004 0.000 0.194 22 E C 1.194 177.874 176.600 0.135 0.000 0.996 22 E CA 0.082 56.563 56.400 0.135 0.000 0.840 22 E CB -0.400 29.408 29.700 0.180 0.000 0.772 22 E HN 0.400 nan 8.360 nan 0.000 0.491 23 I N 1.966 122.613 120.570 0.129 0.000 2.752 23 I HA -0.132 4.041 4.170 0.004 0.000 0.289 23 I C 1.557 177.712 176.117 0.063 0.000 1.197 23 I CA 0.443 61.794 61.300 0.083 0.000 1.432 23 I CB 0.543 38.548 38.000 0.009 0.000 1.359 23 I HN -0.101 nan 8.210 nan 0.000 0.571 24 E N 3.261 123.499 120.200 0.062 0.000 2.434 24 E HA 0.123 4.475 4.350 0.004 0.000 0.207 24 E C -0.162 176.463 176.600 0.041 0.000 0.929 24 E CA 0.195 56.624 56.400 0.049 0.000 1.001 24 E CB 0.615 30.346 29.700 0.050 0.000 1.016 24 E HN 0.501 nan 8.360 nan 0.000 0.502 25 S N -0.453 115.274 115.700 0.046 0.000 2.536 25 S HA 0.553 5.025 4.470 0.004 0.000 0.271 25 S C -1.256 173.374 174.600 0.050 0.000 1.134 25 S CA -0.765 57.463 58.200 0.046 0.000 0.897 25 S CB 0.523 63.752 63.200 0.049 0.000 1.094 25 S HN 0.100 nan 8.310 nan 0.000 0.473 26 I N 5.711 126.316 120.570 0.058 0.000 2.312 26 I HA 0.347 4.520 4.170 0.004 0.000 0.290 26 I C 0.711 176.875 176.117 0.079 0.000 1.008 26 I CA -0.370 60.979 61.300 0.082 0.000 1.226 26 I CB 1.219 39.291 38.000 0.121 0.000 1.371 26 I HN 0.715 nan 8.210 nan 0.000 0.468 27 I N 3.778 124.396 120.570 0.080 0.000 2.339 27 I HA 0.053 4.226 4.170 0.004 0.000 0.245 27 I C 0.550 176.711 176.117 0.074 0.000 1.096 27 I CA 1.109 62.452 61.300 0.072 0.000 1.408 27 I CB 0.158 38.202 38.000 0.073 0.000 1.092 27 I HN 0.591 nan 8.210 nan 0.000 0.423 28 D N -0.891 119.562 120.400 0.088 0.000 2.648 28 D HA 0.501 5.144 4.640 0.004 0.000 0.244 28 D C -1.390 174.961 176.300 0.085 0.000 1.244 28 D CA -0.413 53.638 54.000 0.085 0.000 0.772 28 D CB 2.272 43.127 40.800 0.092 0.000 1.379 28 D HN -0.148 nan 8.370 nan 0.000 0.428 29 I N 0.688 121.284 120.570 0.044 0.000 2.730 29 I HA 0.714 4.887 4.170 0.004 0.000 0.298 29 I C -0.477 175.651 176.117 0.019 0.000 1.089 29 I CA -0.953 60.316 61.300 -0.052 0.000 1.041 29 I CB 2.137 40.006 38.000 -0.218 0.000 1.235 29 I HN 0.412 nan 8.210 nan 0.000 0.423 30 A N 2.793 125.654 122.820 0.069 0.000 2.356 30 A HA 0.508 4.831 4.320 0.004 0.000 0.310 30 A C 0.558 178.141 177.584 -0.002 0.000 1.075 30 A CA -0.349 51.710 52.037 0.037 0.000 0.746 30 A CB 1.806 20.812 19.000 0.010 0.000 1.221 30 A HN 0.758 nan 8.150 nan 0.000 0.443 31 S N 0.872 116.569 115.700 -0.006 0.000 2.356 31 S HA -0.133 4.339 4.470 0.004 0.000 0.223 31 S C 0.758 175.419 174.600 0.102 0.000 1.032 31 S CA 1.622 59.824 58.200 0.002 0.000 1.005 31 S CB -0.293 62.907 63.200 0.000 0.000 0.867 31 S HN 0.803 nan 8.310 nan 0.000 0.449 32 H N -0.197 118.883 119.070 0.017 0.000 2.906 32 H HA 0.592 5.150 4.556 0.003 0.000 0.324 32 H C -1.845 173.641 175.328 0.264 0.000 0.973 32 H CA -0.782 55.293 56.048 0.045 0.000 1.321 32 H CB 1.379 31.045 29.762 -0.160 0.000 1.535 32 H HN 0.137 nan 8.280 nan 0.000 0.518 33 V N 3.784 123.871 119.914 0.288 0.000 2.638 33 V HA 0.551 4.673 4.120 0.004 0.000 0.306 33 V C -0.210 176.072 176.094 0.314 0.000 1.052 33 V CA -0.676 61.767 62.300 0.237 0.000 0.885 33 V CB 1.473 33.357 31.823 0.101 0.000 0.999 33 V HN 0.876 nan 8.190 nan 0.000 0.424 34 A N 4.202 127.245 122.820 0.372 0.000 2.306 34 A HA 0.888 5.211 4.320 0.004 0.000 0.330 34 A C -0.713 177.037 177.584 0.277 0.000 1.146 34 A CA -0.541 51.693 52.037 0.329 0.000 0.827 34 A CB 1.470 20.696 19.000 0.377 0.000 1.178 34 A HN 0.692 nan 8.150 nan 0.000 0.490 35 V N 1.786 121.782 119.914 0.137 0.000 2.459 35 V HA 0.433 4.556 4.120 0.004 0.000 0.295 35 V C -1.260 174.806 176.094 -0.047 0.000 1.029 35 V CA -0.258 62.131 62.300 0.149 0.000 0.874 35 V CB 0.900 32.823 31.823 0.165 0.000 0.985 35 V HN 0.767 nan 8.190 nan 0.000 0.438 36 Y N 2.928 123.257 120.300 0.047 0.000 2.409 36 Y HA 0.587 5.139 4.550 0.003 0.000 0.343 36 Y C 0.353 176.376 175.900 0.204 0.000 0.973 36 Y CA -0.300 57.805 58.100 0.009 0.000 1.064 36 Y CB 2.075 40.333 38.460 -0.336 0.000 1.207 36 Y HN 0.603 nan 8.280 nan 0.000 0.452 37 Q N 1.071 121.087 119.800 0.360 0.000 3.375 37 Q HA 0.585 4.928 4.340 0.004 0.000 0.295 37 Q C -1.732 174.456 176.000 0.313 0.000 0.996 37 Q CA -0.817 55.216 55.803 0.384 0.000 0.801 37 Q CB 2.029 30.866 28.738 0.166 0.000 2.066 37 Q HN 0.612 nan 8.270 nan 0.000 0.424 38 F N 1.246 121.244 119.950 0.080 0.000 2.588 38 F HA 0.204 4.734 4.527 0.004 0.000 0.314 38 F C -0.221 175.580 175.800 0.002 0.000 1.069 38 F CA -0.683 57.320 58.000 0.005 0.000 0.931 38 F CB 1.306 40.268 39.000 -0.064 0.000 1.260 38 F HN 0.544 nan 8.300 nan 0.000 0.465 45 W N 1.116 122.091 121.300 -0.542 0.000 2.079 45 W HA 0.297 4.960 4.660 0.006 0.000 0.354 45 W C 0.258 176.592 176.519 -0.307 0.000 1.302 45 W CA -0.289 56.701 57.345 -0.591 0.000 1.281 45 W CB 0.358 29.608 29.460 -0.350 0.000 1.165 45 W HN 0.014 nan 8.180 nan 0.000 0.603 46 L N 1.854 123.145 121.223 0.113 0.000 2.464 46 L HA 0.315 4.657 4.340 0.004 0.000 0.266 46 L C -0.546 176.368 176.870 0.074 0.000 0.965 46 L CA -1.211 53.677 54.840 0.080 0.000 0.833 46 L CB 1.652 43.706 42.059 -0.009 0.000 1.296 46 L HN 0.357 nan 8.230 nan 0.000 0.405 47 K N 2.467 122.833 120.400 -0.058 0.000 2.339 47 K HA 0.510 4.832 4.320 0.004 0.000 0.286 47 K C -0.182 176.268 176.600 -0.250 0.000 1.050 47 K CA -0.116 55.916 56.287 -0.425 0.000 0.956 47 K CB 0.731 32.986 32.500 -0.408 0.000 0.990 47 K HN 0.754 nan 8.250 nan 0.000 0.475 48 T N 0.428 114.822 114.554 -0.267 0.000 2.824 48 T HA 0.094 4.446 4.350 0.004 0.000 0.277 48 T C 1.174 175.815 174.700 -0.098 0.000 0.975 48 T CA -0.256 61.774 62.100 -0.117 0.000 0.966 48 T CB 1.337 70.174 68.868 -0.052 0.000 1.054 48 T HN 0.617 nan 8.240 nan 0.000 0.533 49 S N -0.534 115.144 115.700 -0.036 0.000 2.562 49 S HA 0.145 4.618 4.470 0.004 0.000 0.221 49 S C 0.596 175.208 174.600 0.020 0.000 0.975 49 S CA -0.394 57.800 58.200 -0.010 0.000 0.918 49 S CB -0.810 62.392 63.200 0.004 0.000 0.772 49 S HN 0.643 nan 8.310 nan 0.000 0.531 50 I N 2.255 122.843 120.570 0.031 0.000 2.322 50 I HA 0.404 4.577 4.170 0.004 0.000 0.292 50 I C 0.018 176.201 176.117 0.111 0.000 1.060 50 I CA -0.022 61.327 61.300 0.080 0.000 1.309 50 I CB 0.672 38.735 38.000 0.105 0.000 1.415 50 I HN 0.322 nan 8.210 nan 0.000 0.492 51 E N 5.388 125.672 120.200 0.140 0.000 2.311 51 E HA 0.680 5.032 4.350 0.004 0.000 0.281 51 E C -0.820 175.911 176.600 0.219 0.000 0.905 51 E CA -0.520 55.998 56.400 0.198 0.000 0.778 51 E CB 1.801 31.614 29.700 0.188 0.000 1.240 51 E HN 0.743 nan 8.360 nan 0.000 0.410 52 G N 1.602 110.572 108.800 0.283 0.000 2.356 52 G HA2 0.182 4.144 3.960 0.004 0.000 0.281 52 G HA3 0.182 4.144 3.960 0.004 0.000 0.281 52 G C -1.080 173.985 174.900 0.275 0.000 1.246 52 G CA -0.526 44.724 45.100 0.250 0.000 0.889 52 G HN 0.356 nan 8.290 nan 0.000 0.486 53 T N 1.103 115.795 114.554 0.231 0.000 2.794 53 T HA 0.481 4.834 4.350 0.004 0.000 0.296 53 T C -0.898 173.929 174.700 0.212 0.000 0.949 53 T CA 0.231 62.431 62.100 0.166 0.000 1.101 53 T CB 0.803 69.757 68.868 0.142 0.000 0.905 53 T HN 0.476 nan 8.240 nan 0.000 0.516 54 F N 4.214 124.112 119.950 -0.087 0.000 2.415 54 F HA 0.628 5.156 4.527 0.001 0.000 0.348 54 F C -1.337 174.340 175.800 -0.204 0.000 1.119 54 F CA -1.411 56.587 58.000 -0.003 0.000 1.069 54 F CB 0.520 39.514 39.000 -0.010 0.000 1.124 54 F HN 0.463 nan 8.300 nan 0.000 0.472 55 F N 7.448 127.094 119.950 -0.507 0.000 2.499 55 F HA 0.405 4.935 4.527 0.004 0.000 0.333 55 F C -0.854 174.616 175.800 -0.551 0.000 1.138 55 F CA -0.981 56.806 58.000 -0.354 0.000 0.945 55 F CB 1.623 40.519 39.000 -0.173 0.000 1.181 55 F HN 0.311 nan 8.300 nan 0.000 0.435 56 L N 6.126 127.229 121.223 -0.201 0.000 2.305 56 L HA 0.779 5.121 4.340 0.004 0.000 0.281 56 L C -0.507 176.388 176.870 0.041 0.000 1.085 56 L CA -0.349 54.453 54.840 -0.062 0.000 0.813 56 L CB 0.884 43.016 42.059 0.121 0.000 1.157 56 L HN 0.469 nan 8.230 nan 0.000 0.436 57 V N 1.945 121.892 119.914 0.054 0.000 3.078 57 V HA 0.681 4.803 4.120 0.004 0.000 0.311 57 V C -1.033 175.124 176.094 0.106 0.000 1.138 57 V CA -1.011 61.322 62.300 0.056 0.000 1.007 57 V CB 1.970 33.779 31.823 -0.024 0.000 1.045 57 V HN 0.804 nan 8.190 nan 0.000 0.432 58 K N 1.876 122.336 120.400 0.100 0.000 2.345 58 K HA 0.523 4.846 4.320 0.004 0.000 0.255 58 K C -1.009 175.669 176.600 0.130 0.000 0.934 58 K CA -0.538 55.823 56.287 0.123 0.000 0.801 58 K CB 1.577 34.131 32.500 0.090 0.000 1.137 58 K HN 1.093 nan 8.250 nan 0.000 0.424 59 D N 2.083 122.587 120.400 0.174 0.000 2.529 59 D HA 0.046 4.688 4.640 0.004 0.000 0.273 59 D C 0.609 176.973 176.300 0.106 0.000 1.197 59 D CA -0.032 54.070 54.000 0.170 0.000 1.070 59 D CB 0.811 41.778 40.800 0.278 0.000 1.134 59 D HN 0.567 nan 8.370 nan 0.000 0.590 60 Q N -0.976 118.880 119.800 0.093 0.000 2.096 60 Q HA -0.095 4.247 4.340 0.004 0.000 0.204 60 Q C 1.765 177.789 176.000 0.040 0.000 0.982 60 Q CA 1.198 57.037 55.803 0.059 0.000 0.850 60 Q CB 0.048 28.818 28.738 0.053 0.000 0.901 60 Q HN 0.295 nan 8.270 nan 0.000 0.422 61 R N -0.418 120.101 120.500 0.032 0.000 2.339 61 R HA 0.086 4.429 4.340 0.004 0.000 0.199 61 R C 0.926 177.226 176.300 -0.001 0.000 1.018 61 R CA 0.725 56.823 56.100 -0.004 0.000 1.036 61 R CB -0.071 30.199 30.300 -0.050 0.000 0.899 61 R HN 0.332 nan 8.270 nan 0.000 0.473 62 A N 0.774 123.613 122.820 0.030 0.000 3.172 62 A HA -0.269 4.053 4.320 0.004 0.000 0.263 62 A C 0.252 177.864 177.584 0.047 0.000 1.215 62 A CA 1.067 53.127 52.037 0.039 0.000 1.065 62 A CB -1.434 17.580 19.000 0.024 0.000 1.148 62 A HN 0.417 nan 8.150 nan 0.000 0.904 63 R N -0.334 120.190 120.500 0.039 0.000 2.590 63 R HA 0.412 4.754 4.340 0.004 0.000 0.274 63 R C -0.050 176.365 176.300 0.191 0.000 1.061 63 R CA 0.047 56.179 56.100 0.052 0.000 1.081 63 R CB 0.760 30.975 30.300 -0.141 0.000 0.984 63 R HN 0.206 nan 8.270 nan 0.000 0.448 64 V N 2.067 122.098 119.914 0.196 0.000 2.465 64 V HA 0.582 4.705 4.120 0.004 0.000 0.279 64 V C 0.792 177.063 176.094 0.294 0.000 1.045 64 V CA 0.005 62.431 62.300 0.211 0.000 0.938 64 V CB 1.411 33.322 31.823 0.146 0.000 0.986 64 V HN 1.031 nan 8.190 nan 0.000 0.467 65 G N 3.452 112.398 108.800 0.242 0.000 2.749 65 G HA2 0.751 4.713 3.960 0.004 0.000 0.300 65 G HA3 0.751 4.713 3.960 0.004 0.000 0.300 65 G C -1.780 173.215 174.900 0.157 0.000 1.352 65 G CA -0.551 44.620 45.100 0.118 0.000 0.789 65 G HN 0.835 nan 8.290 nan 0.000 0.509 66 Y N -2.147 118.169 120.300 0.027 0.000 2.513 66 Y HA 0.742 5.295 4.550 0.004 0.000 0.340 66 Y C -1.157 174.672 175.900 -0.119 0.000 1.055 66 Y CA -1.553 56.454 58.100 -0.155 0.000 1.020 66 Y CB 1.535 39.817 38.460 -0.296 0.000 1.301 66 Y HN 0.423 nan 8.280 nan 0.000 0.453 67 V N 4.716 124.562 119.914 -0.113 0.000 2.459 67 V HA 0.458 4.581 4.120 0.004 0.000 0.295 67 V C -0.241 175.926 176.094 0.122 0.000 1.029 67 V CA -0.793 61.445 62.300 -0.103 0.000 0.874 67 V CB 1.631 33.276 31.823 -0.297 0.000 0.985 67 V HN 0.749 nan 8.190 nan 0.000 0.438 68 I N 5.621 126.320 120.570 0.215 0.000 2.328 68 I HA 0.348 4.521 4.170 0.004 0.000 0.287 68 I C -0.315 175.928 176.117 0.210 0.000 1.012 68 I CA -0.397 61.077 61.300 0.290 0.000 1.195 68 I CB 1.321 39.529 38.000 0.346 0.000 1.350 68 I HN 0.360 nan 8.210 nan 0.000 0.464 69 L N 6.120 127.486 121.223 0.239 0.000 2.407 69 L HA 0.171 4.513 4.340 0.004 0.000 0.282 69 L C 0.442 177.398 176.870 0.143 0.000 1.110 69 L CA -0.241 54.681 54.840 0.137 0.000 0.863 69 L CB -0.082 42.066 42.059 0.147 0.000 1.207 69 L HN 0.574 nan 8.230 nan 0.000 0.454 70 N N 3.157 121.915 118.700 0.096 0.000 2.468 70 N HA 0.019 4.762 4.740 0.004 0.000 0.265 70 N C 0.923 176.478 175.510 0.076 0.000 1.199 70 N CA 0.330 53.438 53.050 0.098 0.000 0.928 70 N CB 0.811 39.343 38.487 0.075 0.000 1.059 70 N HN 0.394 nan 8.380 nan 0.000 0.467 71 R N 2.303 122.852 120.500 0.081 0.000 2.275 71 R HA 0.124 4.466 4.340 0.004 0.000 0.199 71 R C 0.305 176.626 176.300 0.035 0.000 0.989 71 R CA 0.447 56.576 56.100 0.049 0.000 1.016 71 R CB 0.232 30.550 30.300 0.031 0.000 0.918 71 R HN 0.578 nan 8.270 nan 0.000 0.473 72 N N -0.361 118.365 118.700 0.043 0.000 2.368 72 N HA -0.008 4.734 4.740 0.004 0.000 0.178 72 N C 0.118 175.645 175.510 0.027 0.000 1.076 72 N CA 0.532 53.601 53.050 0.032 0.000 0.889 72 N CB 0.944 39.453 38.487 0.035 0.000 1.040 72 N HN 0.085 nan 8.380 nan 0.000 0.463 73 S N -1.188 114.530 115.700 0.030 0.000 2.587 73 S HA 0.399 4.872 4.470 0.004 0.000 0.269 73 S C -2.806 171.808 174.600 0.025 0.000 1.154 73 S CA -0.875 57.340 58.200 0.026 0.000 0.824 73 S CB 1.902 65.117 63.200 0.025 0.000 1.118 73 S HN -0.287 nan 8.310 nan 0.000 0.462 74 P HA 0.069 nan 4.420 nan 0.000 0.236 74 P C -0.089 177.213 177.300 0.002 0.000 1.172 74 P CA 0.604 63.712 63.100 0.014 0.000 0.759 74 P CB -0.062 31.654 31.700 0.027 0.000 0.843 75 E N 1.424 121.635 120.200 0.018 0.000 1.996 75 E HA 0.058 4.410 4.350 0.004 0.000 0.280 75 E C -0.388 176.237 176.600 0.041 0.000 1.092 75 E CA -0.485 55.932 56.400 0.028 0.000 0.862 75 E CB -0.046 29.675 29.700 0.036 0.000 1.066 75 E HN 0.098 nan 8.360 nan 0.000 0.396 76 N N 3.343 122.066 118.700 0.039 0.000 2.463 76 N HA 0.248 4.990 4.740 0.004 0.000 0.270 76 N C -0.518 175.067 175.510 0.125 0.000 1.205 76 N CA -0.484 52.610 53.050 0.074 0.000 0.974 76 N CB 0.954 39.467 38.487 0.044 0.000 1.197 76 N HN 0.382 nan 8.380 nan 0.000 0.504 77 L N 1.441 122.752 121.223 0.147 0.000 2.317 77 L HA 0.394 4.737 4.340 0.004 0.000 0.281 77 L C -1.389 175.558 176.870 0.128 0.000 1.024 77 L CA -0.562 54.365 54.840 0.145 0.000 0.810 77 L CB 0.672 42.844 42.059 0.187 0.000 1.240 77 L HN 0.408 nan 8.230 nan 0.000 0.427 78 Y N 5.904 126.101 120.300 -0.172 0.000 2.333 78 Y HA 0.617 5.170 4.550 0.005 0.000 0.324 78 Y C -1.889 173.677 175.900 -0.557 0.000 1.033 78 Y CA -1.529 56.294 58.100 -0.461 0.000 1.224 78 Y CB 0.954 38.952 38.460 -0.771 0.000 1.120 78 Y HN 0.474 nan 8.280 nan 0.000 0.457 79 L N 6.123 126.960 121.223 -0.643 0.000 2.381 79 L HA 0.534 4.877 4.340 0.004 0.000 0.268 79 L C -0.990 175.398 176.870 -0.803 0.000 0.997 79 L CA -0.967 53.441 54.840 -0.720 0.000 0.818 79 L CB 2.087 43.886 42.059 -0.432 0.000 1.310 79 L HN 0.375 nan 8.230 nan 0.000 0.416 80 F N 2.289 122.073 119.950 -0.277 0.000 2.375 80 F HA 0.424 4.953 4.527 0.004 0.000 0.333 80 F C 0.410 176.291 175.800 0.135 0.000 1.104 80 F CA -0.343 57.592 58.000 -0.110 0.000 1.149 80 F CB 0.917 39.832 39.000 -0.141 0.000 1.190 80 F HN 0.164 nan 8.300 nan 0.000 0.533 81 I N 3.054 123.819 120.570 0.324 0.000 2.371 81 I HA 0.232 4.405 4.170 0.004 0.000 0.282 81 I C 0.294 176.525 176.117 0.191 0.000 1.031 81 I CA -0.158 61.306 61.300 0.273 0.000 1.180 81 I CB 0.735 38.786 38.000 0.085 0.000 1.336 81 I HN 0.652 nan 8.210 nan 0.000 0.467 82 N N 3.439 122.221 118.700 0.136 0.000 2.062 82 N HA -0.022 4.720 4.740 0.004 0.000 0.191 82 N C -0.037 175.489 175.510 0.027 0.000 1.042 82 N CA 1.095 54.121 53.050 -0.040 0.000 0.845 82 N CB 0.049 38.385 38.487 -0.252 0.000 1.024 82 N HN 0.568 nan 8.380 nan 0.000 0.424 83 H N -1.248 117.865 119.070 0.072 0.000 2.637 83 H HA 0.189 4.747 4.556 0.004 0.000 0.363 83 H C -1.801 173.544 175.328 0.028 0.000 1.131 83 H CA -2.376 53.696 56.048 0.040 0.000 1.183 83 H CB 2.515 32.298 29.762 0.034 0.000 1.637 83 H HN -0.095 nan 8.280 nan 0.000 0.531 84 P HA -0.296 nan 4.420 nan 0.000 0.218 84 P C 1.503 178.802 177.300 -0.002 0.000 1.165 84 P CA 2.345 65.450 63.100 0.008 0.000 0.922 84 P CB 0.021 31.704 31.700 -0.030 0.000 0.794 85 S N -1.946 113.777 115.700 0.037 0.000 2.528 85 S HA -0.135 4.337 4.470 0.004 0.000 0.244 85 S C 1.388 176.011 174.600 0.038 0.000 0.982 85 S CA 0.967 59.186 58.200 0.031 0.000 0.953 85 S CB -1.233 62.023 63.200 0.093 0.000 0.754 85 S HN 0.128 nan 8.310 nan 0.000 0.529 86 N N 0.968 119.723 118.700 0.092 0.000 2.434 86 N HA 0.237 4.979 4.740 0.004 0.000 0.196 86 N C -0.719 174.902 175.510 0.185 0.000 1.183 86 N CA 0.168 53.329 53.050 0.185 0.000 0.849 86 N CB 0.579 39.220 38.487 0.256 0.000 0.992 86 N HN 0.293 nan 8.380 nan 0.000 0.460 87 V N 0.253 120.103 119.914 -0.106 0.000 2.752 87 V HA 0.267 4.389 4.120 0.004 0.000 0.302 87 V C -1.205 174.800 176.094 -0.149 0.000 1.133 87 V CA -0.718 61.587 62.300 0.008 0.000 0.919 87 V CB 2.028 33.910 31.823 0.098 0.000 1.026 87 V HN 0.202 nan 8.190 nan 0.000 0.429 88 H N 3.709 122.976 119.070 0.327 0.000 2.949 88 H HA 0.740 5.299 4.556 0.005 0.000 0.356 88 H C -1.017 174.223 175.328 -0.147 0.000 1.212 88 H CA -0.820 55.320 56.048 0.154 0.000 1.136 88 H CB 1.920 31.753 29.762 0.118 0.000 1.869 88 H HN 0.463 nan 8.280 nan 0.000 0.556 89 L N 2.218 123.288 121.223 -0.254 0.000 2.324 89 L HA 0.539 4.881 4.340 0.004 0.000 0.274 89 L C -1.094 175.721 176.870 -0.091 0.000 1.012 89 L CA -0.714 53.935 54.840 -0.318 0.000 0.859 89 L CB 0.819 42.494 42.059 -0.641 0.000 1.224 89 L HN 0.235 nan 8.230 nan 0.000 0.429 90 V N 1.101 121.039 119.914 0.040 0.000 2.656 90 V HA 0.344 4.466 4.120 0.004 0.000 0.307 90 V C -0.182 176.015 176.094 0.173 0.000 1.051 90 V CA -0.722 61.641 62.300 0.105 0.000 0.893 90 V CB 1.893 33.812 31.823 0.160 0.000 0.999 90 V HN 0.696 nan 8.190 nan 0.000 0.426 91 D N 3.210 123.689 120.400 0.131 0.000 2.737 91 D HA -0.195 4.448 4.640 0.004 0.000 0.233 91 D C 1.215 177.538 176.300 0.037 0.000 1.155 91 D CA 1.029 55.116 54.000 0.146 0.000 0.667 91 D CB -0.500 40.487 40.800 0.311 0.000 1.060 91 D HN 0.737 nan 8.370 nan 0.000 0.427 92 R N -3.083 117.367 120.500 -0.082 0.000 3.954 92 R HA -0.239 4.104 4.340 0.004 0.000 0.422 92 R C -0.314 175.704 176.300 -0.471 0.000 1.091 92 R CA 0.925 56.856 56.100 -0.282 0.000 1.168 92 R CB -2.036 28.101 30.300 -0.271 0.000 1.752 92 R HN 0.418 nan 8.270 nan 0.000 0.547 93 Y N -0.159 120.042 120.300 -0.165 0.000 2.403 93 Y HA 0.480 5.033 4.550 0.005 0.000 0.323 93 Y C 1.027 176.823 175.900 -0.173 0.000 1.226 93 Y CA -0.752 57.235 58.100 -0.188 0.000 1.235 93 Y CB 0.948 39.314 38.460 -0.157 0.000 1.248 93 Y HN 0.034 nan 8.280 nan 0.000 0.489 94 L N 4.438 125.672 121.223 0.019 0.000 2.272 94 L HA 0.400 4.743 4.340 0.004 0.000 0.284 94 L C -1.168 175.801 176.870 0.165 0.000 1.045 94 L CA -0.438 54.413 54.840 0.019 0.000 0.842 94 L CB -0.150 41.861 42.059 -0.081 0.000 1.224 94 L HN 0.455 nan 8.230 nan 0.000 0.430 95 I N 4.147 124.870 120.570 0.255 0.000 2.496 95 I HA 0.125 4.297 4.170 0.004 0.000 0.285 95 I C 0.086 176.461 176.117 0.430 0.000 1.080 95 I CA 0.063 61.590 61.300 0.378 0.000 1.404 95 I CB 0.628 38.876 38.000 0.412 0.000 1.403 95 I HN 0.648 nan 8.210 nan 0.000 0.539 96 H N 6.514 125.772 119.070 0.314 0.000 2.589 96 H HA 0.373 4.933 4.556 0.005 0.000 0.335 96 H C -0.594 174.899 175.328 0.276 0.000 1.019 96 H CA -0.882 55.346 56.048 0.300 0.000 1.213 96 H CB 1.333 31.305 29.762 0.349 0.000 1.472 96 H HN 0.523 nan 8.280 nan 0.000 0.508 97 R N 4.371 125.057 120.500 0.309 0.000 2.287 97 R HA 0.173 4.515 4.340 0.004 0.000 0.327 97 R C -0.341 175.930 176.300 -0.049 0.000 1.109 97 R CA -0.360 55.811 56.100 0.118 0.000 1.013 97 R CB 0.422 30.830 30.300 0.180 0.000 1.126 97 R HN 0.624 nan 8.270 nan 0.000 0.503 98 T N 1.399 115.837 114.554 -0.194 0.000 2.680 98 T HA -0.096 4.256 4.350 0.004 0.000 0.314 98 T C 1.358 176.012 174.700 -0.077 0.000 1.045 98 T CA -0.357 61.615 62.100 -0.214 0.000 1.025 98 T CB 0.743 69.550 68.868 -0.101 0.000 1.000 98 T HN 0.579 nan 8.240 nan 0.000 0.535 99 E N 1.586 121.752 120.200 -0.056 0.000 2.058 99 E HA -0.201 4.152 4.350 0.004 0.000 0.194 99 E C 0.866 177.418 176.600 -0.080 0.000 0.997 99 E CA 1.636 58.003 56.400 -0.054 0.000 0.801 99 E CB -0.472 29.200 29.700 -0.047 0.000 0.746 99 E HN 0.703 nan 8.360 nan 0.000 0.450 100 N N 1.476 120.109 118.700 -0.113 0.000 3.259 100 N HA -0.024 4.718 4.740 0.004 0.000 0.308 100 N C -0.538 174.794 175.510 -0.297 0.000 1.334 100 N CA 0.630 53.562 53.050 -0.196 0.000 1.202 100 N CB -0.278 38.074 38.487 -0.225 0.000 1.485 100 N HN 0.460 nan 8.380 nan 0.000 0.549 101 Q N -2.829 116.872 119.800 -0.164 0.000 2.377 101 Q HA -0.357 3.986 4.340 0.004 0.000 0.234 101 Q C -0.862 175.091 176.000 -0.078 0.000 0.847 101 Q CA 1.383 57.111 55.803 -0.124 0.000 1.280 101 Q CB -2.211 26.455 28.738 -0.119 0.000 1.717 101 Q HN 0.540 nan 8.270 nan 0.000 0.579 102 H N 0.361 119.408 119.070 -0.039 0.000 2.683 102 H HA 0.439 4.998 4.556 0.004 0.000 0.339 102 H C -0.177 175.142 175.328 -0.015 0.000 1.081 102 H CA 0.005 56.043 56.048 -0.017 0.000 1.432 102 H CB 1.217 30.983 29.762 0.008 0.000 1.462 102 H HN 0.124 nan 8.280 nan 0.000 0.557 103 V N 5.028 125.030 119.914 0.147 0.000 2.313 103 V HA 0.186 4.308 4.120 0.004 0.000 0.278 103 V C 0.239 176.543 176.094 0.351 0.000 1.017 103 V CA -0.644 61.731 62.300 0.124 0.000 0.823 103 V CB 1.268 32.977 31.823 -0.190 0.000 1.010 103 V HN 0.384 nan 8.190 nan 0.000 0.443 104 V N 3.551 123.690 119.914 0.374 0.000 2.547 104 V HA 0.776 4.898 4.120 0.004 0.000 0.299 104 V C 0.744 177.128 176.094 0.485 0.000 1.040 104 V CA -0.250 62.315 62.300 0.440 0.000 0.913 104 V CB 2.106 34.142 31.823 0.354 0.000 0.992 104 V HN 0.923 nan 8.190 nan 0.000 0.449 105 G N 4.829 113.842 108.800 0.355 0.000 2.468 105 G HA2 0.603 4.566 3.960 0.004 0.000 0.315 105 G HA3 0.603 4.566 3.960 0.004 0.000 0.315 105 G C -0.833 174.155 174.900 0.147 0.000 1.203 105 G CA -0.502 44.554 45.100 -0.073 0.000 0.962 105 G HN 0.597 nan 8.290 nan 0.000 0.476 106 L N 2.171 123.506 121.223 0.188 0.000 2.260 106 L HA 0.317 4.660 4.340 0.004 0.000 0.289 106 L C -0.580 176.333 176.870 0.071 0.000 1.057 106 L CA -0.773 54.134 54.840 0.112 0.000 0.811 106 L CB 1.325 43.327 42.059 -0.095 0.000 1.184 106 L HN 0.520 nan 8.230 nan 0.000 0.429 107 W N 5.499 126.743 121.300 -0.093 0.000 2.316 107 W HA 0.403 5.068 4.660 0.007 0.000 0.339 107 W C -0.263 176.015 176.519 -0.401 0.000 1.002 107 W CA -0.765 56.348 57.345 -0.388 0.000 1.465 107 W CB 1.004 30.135 29.460 -0.549 0.000 1.300 107 W HN 0.355 nan 8.180 nan 0.000 0.378 108 M N 5.344 124.519 119.600 -0.709 0.000 2.251 108 M HA 0.121 4.604 4.480 0.004 0.000 0.346 108 M C 0.496 176.288 176.300 -0.847 0.000 1.499 108 M CA 0.200 55.164 55.300 -0.560 0.000 1.128 108 M CB 0.023 32.315 32.600 -0.514 0.000 1.809 108 M HN 0.367 nan 8.290 nan 0.000 0.464 109 F N -0.239 119.460 119.950 -0.418 0.000 2.408 109 F HA -0.107 4.422 4.527 0.003 0.000 0.300 109 F C 1.174 176.799 175.800 -0.292 0.000 1.090 109 F CA 0.846 58.700 58.000 -0.244 0.000 1.427 109 F CB -0.149 38.913 39.000 0.103 0.000 1.070 109 F HN 0.443 nan 8.300 nan 0.000 0.549 110 D N -0.154 120.158 120.400 -0.146 0.000 2.414 110 D HA 0.184 4.826 4.640 0.004 0.000 0.232 110 D C -2.024 174.117 176.300 -0.265 0.000 1.070 110 D CA -2.538 51.373 54.000 -0.148 0.000 0.839 110 D CB 1.742 42.507 40.800 -0.059 0.000 1.079 110 D HN -0.129 nan 8.370 nan 0.000 0.521 111 P HA -0.098 nan 4.420 nan 0.000 0.216 111 P C 1.145 178.321 177.300 -0.207 0.000 1.150 111 P CA 0.757 63.679 63.100 -0.297 0.000 0.837 111 P CB 0.407 31.970 31.700 -0.229 0.000 0.786 112 N N -0.010 118.604 118.700 -0.143 0.000 2.061 112 N HA -0.169 4.573 4.740 0.004 0.000 0.193 112 N C 1.269 176.718 175.510 -0.102 0.000 1.030 112 N CA 1.556 54.547 53.050 -0.099 0.000 0.856 112 N CB -0.885 37.561 38.487 -0.068 0.000 1.023 112 N HN 0.162 nan 8.380 nan 0.000 0.424 113 D N 1.215 121.541 120.400 -0.122 0.000 2.104 113 D HA -0.157 4.486 4.640 0.004 0.000 0.194 113 D C 1.949 178.150 176.300 -0.166 0.000 0.994 113 D CA 0.639 54.563 54.000 -0.127 0.000 0.830 113 D CB -0.376 40.339 40.800 -0.142 0.000 0.959 113 D HN 0.234 nan 8.370 nan 0.000 0.452 114 M N 0.495 119.952 119.600 -0.238 0.000 2.082 114 M HA -0.220 4.262 4.480 0.004 0.000 0.258 114 M C 1.844 178.067 176.300 -0.128 0.000 1.069 114 M CA 1.578 56.724 55.300 -0.257 0.000 1.102 114 M CB 0.017 32.397 32.600 -0.366 0.000 1.336 114 M HN -0.084 nan 8.290 nan 0.000 0.404 115 S N -0.023 115.617 115.700 -0.099 0.000 2.371 115 S HA -0.129 4.344 4.470 0.004 0.000 0.224 115 S C 1.815 176.439 174.600 0.041 0.000 1.029 115 S CA 1.435 59.627 58.200 -0.012 0.000 0.978 115 S CB -0.459 62.721 63.200 -0.034 0.000 0.833 115 S HN 0.541 nan 8.310 nan 0.000 0.466 116 R N 0.992 121.491 120.500 -0.001 0.000 2.092 116 R HA 0.032 4.374 4.340 0.004 0.000 0.231 116 R C 1.989 178.304 176.300 0.024 0.000 1.119 116 R CA 1.285 57.391 56.100 0.010 0.000 0.970 116 R CB -0.297 30.000 30.300 -0.005 0.000 0.864 116 R HN 0.369 nan 8.270 nan 0.000 0.440 117 I N -0.013 120.568 120.570 0.019 0.000 2.406 117 I HA -0.155 4.018 4.170 0.004 0.000 0.249 117 I C 2.003 178.151 176.117 0.052 0.000 1.122 117 I CA 0.515 61.836 61.300 0.036 0.000 1.431 117 I CB -0.251 37.750 38.000 0.001 0.000 1.087 117 I HN 0.136 nan 8.210 nan 0.000 0.424 118 F N 2.406 122.311 119.950 -0.075 0.000 2.095 118 F HA -0.266 4.262 4.527 0.003 0.000 0.298 118 F C 2.341 178.122 175.800 -0.031 0.000 1.104 118 F CA 1.776 59.739 58.000 -0.060 0.000 1.232 118 F CB -0.454 38.504 39.000 -0.069 0.000 0.987 118 F HN 0.080 nan 8.300 nan 0.000 0.475 119 N N 0.942 119.610 118.700 -0.053 0.000 2.120 119 N HA -0.179 4.564 4.740 0.004 0.000 0.188 119 N C 2.054 177.478 175.510 -0.144 0.000 1.024 119 N CA 2.028 54.999 53.050 -0.133 0.000 0.852 119 N CB -0.510 37.976 38.487 -0.002 0.000 1.003 119 N HN 0.398 nan 8.380 nan 0.000 0.424 120 I N 0.354 120.880 120.570 -0.074 0.000 2.439 120 I HA -0.143 4.030 4.170 0.004 0.000 0.251 120 I C 2.064 178.145 176.117 -0.059 0.000 1.139 120 I CA 0.409 61.684 61.300 -0.043 0.000 1.438 120 I CB -0.217 37.786 38.000 0.005 0.000 1.085 120 I HN -0.124 nan 8.210 nan 0.000 0.427 121 V N 1.314 121.175 119.914 -0.089 0.000 2.324 121 V HA -0.300 3.823 4.120 0.004 0.000 0.250 121 V C 2.567 178.581 176.094 -0.133 0.000 1.060 121 V CA 1.794 64.042 62.300 -0.087 0.000 1.042 121 V CB -0.664 31.095 31.823 -0.106 0.000 0.650 121 V HN 0.389 nan 8.190 nan 0.000 0.450 122 K N -0.275 119.979 120.400 -0.244 0.000 2.097 122 K HA -0.155 4.168 4.320 0.004 0.000 0.205 122 K C 2.076 178.608 176.600 -0.114 0.000 1.050 122 K CA 1.358 57.516 56.287 -0.215 0.000 0.938 122 K CB -0.226 32.087 32.500 -0.313 0.000 0.718 122 K HN 0.593 nan 8.250 nan 0.000 0.442 123 E N 0.364 120.509 120.200 -0.092 0.000 2.107 123 E HA -0.055 4.297 4.350 0.004 0.000 0.191 123 E C 1.987 178.573 176.600 -0.025 0.000 0.982 123 E CA 0.787 57.158 56.400 -0.048 0.000 0.809 123 E CB 0.117 29.796 29.700 -0.035 0.000 0.756 123 E HN 0.127 nan 8.360 nan 0.000 0.459 124 S N 0.744 116.434 115.700 -0.017 0.000 2.436 124 S HA 0.035 4.508 4.470 0.004 0.000 0.228 124 S C 1.637 176.247 174.600 0.016 0.000 1.014 124 S CA 0.462 58.667 58.200 0.009 0.000 0.950 124 S CB 0.135 63.352 63.200 0.029 0.000 0.784 124 S HN 0.158 nan 8.310 nan 0.000 0.504 125 L N 0.941 122.166 121.223 0.004 0.000 2.653 125 L HA 0.332 4.674 4.340 0.004 0.000 0.232 125 L C 0.716 177.587 176.870 0.002 0.000 1.169 125 L CA 0.011 54.862 54.840 0.018 0.000 0.951 125 L CB -0.004 42.072 42.059 0.028 0.000 1.181 125 L HN 0.249 nan 8.230 nan 0.000 0.460 126 L N -1.343 119.874 121.223 -0.009 0.000 2.694 126 L HA 0.524 4.867 4.340 0.004 0.000 0.198 126 L C 0.554 177.420 176.870 -0.007 0.000 1.903 126 L CA -0.461 54.370 54.840 -0.015 0.000 2.945 126 L CB 0.355 42.400 42.059 -0.024 0.000 2.882 126 L HN 0.038 nan 8.230 nan 0.000 0.702 127 R N 0.000 120.495 120.500 -0.008 0.000 2.786 127 R HA 0.000 4.343 4.340 0.004 0.000 0.208 127 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535