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 1h1o_1_A DATA FIRST_RESID 12 DATA SEQUENCE VSSDCMVCHG MTGRDTLYPI VPRLAGQHKS YMEAQLKAYK DHSRADQNGE DATA SEQUENCE IYMWPVAQAL DSAKITALAD YFNAQKPPMQ SSGIKHAGAK EGKAIFNQGV DATA SEQUENCE TNEQIPACME CHGSDGQGAG PFPRLAGQRY GYIIQQLTYF HNGTRVNTLM DATA SEQUENCE NQIAKNITVA QMKDVAAYLS SL 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.057 176.094 -0.062 0.000 1.182 12 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 12 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 13 S N 0.576 116.184 115.700 -0.154 0.000 2.465 13 S HA -0.129 4.343 4.470 0.002 0.000 0.241 13 S C 1.484 176.113 174.600 0.049 0.000 1.000 13 S CA 1.576 59.711 58.200 -0.108 0.000 0.964 13 S CB -0.127 62.832 63.200 -0.401 0.000 0.763 13 S HN 0.859 nan 8.310 nan 0.000 0.512 14 S N 1.448 117.156 115.700 0.014 0.000 2.906 14 S HA 0.110 4.581 4.470 0.002 0.000 0.234 14 S C 0.407 175.042 174.600 0.059 0.000 0.973 14 S CA 0.008 58.236 58.200 0.046 0.000 1.036 14 S CB -0.145 63.067 63.200 0.020 0.000 0.798 14 S HN 0.330 nan 8.310 nan 0.000 0.498 15 D N -0.640 119.809 120.400 0.081 0.000 2.441 15 D HA 0.209 4.851 4.640 0.002 0.000 0.210 15 D C 1.081 177.461 176.300 0.134 0.000 1.102 15 D CA 0.227 54.279 54.000 0.087 0.000 0.840 15 D CB 0.532 41.378 40.800 0.076 0.000 0.990 15 D HN 0.436 nan 8.370 nan 0.000 0.505 16 C N -0.902 118.511 119.300 0.188 0.000 2.544 16 C HA 0.270 4.731 4.460 0.002 0.000 0.475 16 C C 2.350 177.501 174.990 0.268 0.000 1.360 16 C CA -0.234 58.951 59.018 0.277 0.000 2.555 16 C CB -0.676 27.306 27.740 0.404 0.000 3.012 16 C HN 0.141 nan 8.230 nan 0.000 0.552 17 M N 1.983 121.735 119.600 0.252 0.000 2.435 17 M HA -0.107 4.374 4.480 0.002 0.000 0.262 17 M C 1.986 178.344 176.300 0.097 0.000 1.065 17 M CA 1.148 56.571 55.300 0.204 0.000 1.076 17 M CB -0.500 32.217 32.600 0.195 0.000 1.403 17 M HN 0.304 nan 8.290 nan 0.000 0.454 18 V N -0.278 119.676 119.914 0.068 0.000 2.287 18 V HA -0.316 3.806 4.120 0.002 0.000 0.248 18 V C 2.191 178.261 176.094 -0.040 0.000 1.053 18 V CA 1.912 64.221 62.300 0.014 0.000 1.027 18 V CB -0.582 31.253 31.823 0.020 0.000 0.646 18 V HN 0.609 nan 8.190 nan 0.000 0.447 19 C N -1.594 117.670 119.300 -0.060 0.000 2.541 19 C HA 0.069 4.530 4.460 0.002 0.000 0.284 19 C C 2.354 177.188 174.990 -0.260 0.000 1.341 19 C CA -0.084 58.818 59.018 -0.193 0.000 1.732 19 C CB -1.013 26.571 27.740 -0.260 0.000 2.126 19 C HN 0.580 nan 8.230 nan 0.000 0.505 20 H N 1.124 120.165 119.070 -0.048 0.000 2.553 20 H HA 0.235 4.792 4.556 0.002 0.000 0.269 20 H C 1.539 176.854 175.328 -0.022 0.000 1.011 20 H CA 1.172 57.178 56.048 -0.070 0.000 1.150 20 H CB -0.619 29.062 29.762 -0.135 0.000 1.339 20 H HN 0.632 nan 8.280 nan 0.000 0.604 21 G N 1.073 109.905 108.800 0.053 0.000 2.750 21 G HA2 -0.272 3.690 3.960 0.002 0.000 0.228 21 G HA3 -0.272 3.690 3.960 0.002 0.000 0.228 21 G C -0.269 174.697 174.900 0.111 0.000 1.367 21 G CA 0.125 45.253 45.100 0.047 0.000 0.871 21 G HN 0.382 nan 8.290 nan 0.000 0.560 22 M N -1.557 118.092 119.600 0.082 0.000 2.618 22 M HA 0.526 5.008 4.480 0.002 0.000 0.281 22 M C 1.640 177.980 176.300 0.067 0.000 1.267 22 M CA 0.083 55.443 55.300 0.100 0.000 0.845 22 M CB 1.309 33.957 32.600 0.079 0.000 1.732 22 M HN 0.870 nan 8.290 nan 0.000 0.461 23 T N 1.417 116.010 114.554 0.065 0.000 2.731 23 T HA -0.206 4.145 4.350 0.002 0.000 0.263 23 T C 1.051 175.765 174.700 0.022 0.000 1.033 23 T CA 2.586 64.708 62.100 0.037 0.000 1.160 23 T CB -0.595 68.291 68.868 0.029 0.000 0.849 23 T HN 0.866 nan 8.240 nan 0.000 0.469 24 G N -0.243 108.569 108.800 0.021 0.000 3.020 24 G HA2 0.219 4.181 3.960 0.002 0.000 0.217 24 G HA3 0.219 4.181 3.960 0.002 0.000 0.217 24 G C 0.497 175.399 174.900 0.004 0.000 1.144 24 G CA -0.439 44.667 45.100 0.010 0.000 0.760 24 G HN 0.388 nan 8.290 nan 0.000 0.548 25 R N 0.761 121.266 120.500 0.009 0.000 2.480 25 R HA 0.323 4.664 4.340 0.002 0.000 0.306 25 R C -1.037 175.261 176.300 -0.004 0.000 0.958 25 R CA -0.642 55.455 56.100 -0.004 0.000 0.861 25 R CB 1.253 31.546 30.300 -0.011 0.000 1.171 25 R HN 0.053 nan 8.270 nan 0.000 0.445 26 D N 1.255 121.645 120.400 -0.016 0.000 2.273 26 D HA -0.040 4.601 4.640 0.002 0.000 0.247 26 D C -0.098 176.180 176.300 -0.037 0.000 1.313 26 D CA 0.435 54.425 54.000 -0.017 0.000 0.974 26 D CB 0.706 41.494 40.800 -0.019 0.000 1.157 26 D HN 0.579 nan 8.370 nan 0.000 0.533 27 T N -1.478 113.047 114.554 -0.048 0.000 2.828 27 T HA 0.162 4.513 4.350 0.002 0.000 0.290 27 T C 1.858 176.456 174.700 -0.170 0.000 1.019 27 T CA -0.672 61.370 62.100 -0.096 0.000 1.031 27 T CB 0.457 69.268 68.868 -0.095 0.000 1.001 27 T HN 0.332 nan 8.240 nan 0.000 0.531 28 L N 0.263 121.313 121.223 -0.288 0.000 2.079 28 L HA 0.008 4.349 4.340 0.002 0.000 0.210 28 L C -0.015 176.405 176.870 -0.750 0.000 1.081 28 L CA 1.458 55.941 54.840 -0.595 0.000 0.752 28 L CB -0.318 41.224 42.059 -0.862 0.000 0.896 28 L HN 0.703 nan 8.230 nan 0.000 0.433 29 Y N -4.158 116.070 120.300 -0.120 0.000 2.597 29 Y HA 0.300 4.852 4.550 0.003 0.000 0.340 29 Y C -1.916 173.951 175.900 -0.055 0.000 1.097 29 Y CA -2.215 55.834 58.100 -0.087 0.000 1.037 29 Y CB 0.015 38.404 38.460 -0.119 0.000 1.305 29 Y HN -0.322 nan 8.280 nan 0.000 0.463 30 P HA -0.198 nan 4.420 nan 0.000 0.217 30 P C 1.196 178.580 177.300 0.140 0.000 1.148 30 P CA 2.036 65.212 63.100 0.127 0.000 0.834 30 P CB 0.070 31.843 31.700 0.122 0.000 0.783 31 I N -5.314 115.325 120.570 0.116 0.000 3.291 31 I HA 0.030 4.202 4.170 0.002 0.000 0.279 31 I C 0.143 176.380 176.117 0.201 0.000 1.294 31 I CA 0.322 61.714 61.300 0.154 0.000 1.428 31 I CB -0.399 37.614 38.000 0.021 0.000 1.070 31 I HN -0.331 nan 8.210 nan 0.000 0.478 32 V N 5.123 125.070 119.914 0.055 0.000 2.348 32 V HA 0.340 4.461 4.120 0.002 0.000 0.270 32 V C -2.000 173.986 176.094 -0.179 0.000 1.037 32 V CA -1.560 60.678 62.300 -0.103 0.000 0.872 32 V CB 0.819 32.513 31.823 -0.214 0.000 1.002 32 V HN 0.138 nan 8.190 nan 0.000 0.464 33 P HA 0.248 nan 4.420 nan 0.000 0.274 33 P C -0.429 176.754 177.300 -0.195 0.000 1.231 33 P CA -0.516 62.180 63.100 -0.674 0.000 0.790 33 P CB 1.021 31.817 31.700 -1.508 0.000 0.951 34 R N 1.655 122.060 120.500 -0.158 0.000 2.594 34 R HA 0.269 4.610 4.340 0.002 0.000 0.272 34 R C 1.151 177.386 176.300 -0.108 0.000 1.074 34 R CA -0.285 55.776 56.100 -0.065 0.000 1.105 34 R CB 0.312 30.586 30.300 -0.045 0.000 1.008 34 R HN 0.528 nan 8.270 nan 0.000 0.472 35 L N 1.230 122.381 121.223 -0.120 0.000 2.717 35 L HA 0.269 4.610 4.340 0.002 0.000 0.239 35 L C 0.663 177.524 176.870 -0.016 0.000 1.086 35 L CA -0.231 54.503 54.840 -0.177 0.000 0.897 35 L CB 0.305 42.009 42.059 -0.591 0.000 1.214 35 L HN 0.648 nan 8.230 nan 0.000 0.508 36 A N 0.949 123.788 122.820 0.032 0.000 2.573 36 A HA 0.320 4.642 4.320 0.002 0.000 0.250 36 A C 1.501 179.074 177.584 -0.017 0.000 1.049 36 A CA 0.998 53.056 52.037 0.034 0.000 0.767 36 A CB -0.544 18.465 19.000 0.015 0.000 0.965 36 A HN 0.666 nan 8.150 nan 0.000 0.514 37 G N 0.978 109.763 108.800 -0.024 0.000 2.184 37 G HA2 -0.270 3.692 3.960 0.002 0.000 0.264 37 G HA3 -0.270 3.692 3.960 0.002 0.000 0.264 37 G C 0.402 175.216 174.900 -0.143 0.000 0.975 37 G CA 0.773 45.835 45.100 -0.064 0.000 0.642 37 G HN 1.224 nan 8.290 nan 0.000 0.536 38 Q N 1.478 121.221 119.800 -0.095 0.000 2.392 38 Q HA 0.348 4.689 4.340 0.002 0.000 0.262 38 Q C 0.671 176.612 176.000 -0.098 0.000 1.003 38 Q CA -0.148 55.572 55.803 -0.138 0.000 0.888 38 Q CB 0.239 28.996 28.738 0.032 0.000 1.260 38 Q HN 0.516 nan 8.270 nan 0.000 0.435 39 H N 3.369 122.524 119.070 0.142 0.000 2.815 39 H HA 0.012 4.569 4.556 0.002 0.000 0.350 39 H C 0.771 176.205 175.328 0.176 0.000 1.080 39 H CA 0.294 56.430 56.048 0.146 0.000 1.433 39 H CB 0.773 30.621 29.762 0.144 0.000 1.432 39 H HN 0.688 nan 8.280 nan 0.000 0.592 40 K N 1.662 122.212 120.400 0.250 0.000 2.015 40 K HA -0.202 4.119 4.320 0.002 0.000 0.216 40 K C 2.195 178.892 176.600 0.163 0.000 1.052 40 K CA 2.230 58.623 56.287 0.177 0.000 0.937 40 K CB -0.143 32.436 32.500 0.133 0.000 0.719 40 K HN 0.615 nan 8.250 nan 0.000 0.446 41 S N 0.493 116.287 115.700 0.157 0.000 2.387 41 S HA -0.258 4.214 4.470 0.002 0.000 0.230 41 S C 2.043 176.714 174.600 0.120 0.000 1.035 41 S CA 1.419 59.685 58.200 0.110 0.000 1.014 41 S CB -0.745 62.509 63.200 0.089 0.000 0.836 41 S HN 0.389 nan 8.310 nan 0.000 0.466 42 Y N 2.260 122.617 120.300 0.095 0.000 2.133 42 Y HA -0.049 4.502 4.550 0.002 0.000 0.287 42 Y C 2.512 178.453 175.900 0.068 0.000 1.134 42 Y CA 1.616 59.766 58.100 0.082 0.000 1.133 42 Y CB -0.421 38.123 38.460 0.139 0.000 0.987 42 Y HN 0.081 nan 8.280 nan 0.000 0.502 43 M N 0.415 120.082 119.600 0.111 0.000 2.073 43 M HA -0.290 4.192 4.480 0.002 0.000 0.258 43 M C 2.215 178.485 176.300 -0.049 0.000 1.070 43 M CA 1.992 57.309 55.300 0.028 0.000 1.103 43 M CB -1.380 31.303 32.600 0.139 0.000 1.321 43 M HN 0.435 nan 8.290 nan 0.000 0.405 44 E N -0.151 120.049 120.200 0.001 0.000 2.058 44 E HA -0.171 4.180 4.350 0.002 0.000 0.194 44 E C 2.008 178.565 176.600 -0.073 0.000 0.997 44 E CA 1.463 57.859 56.400 -0.006 0.000 0.801 44 E CB 0.037 29.749 29.700 0.021 0.000 0.746 44 E HN 0.487 nan 8.360 nan 0.000 0.450 45 A N 0.787 123.527 122.820 -0.134 0.000 1.877 45 A HA -0.239 4.082 4.320 0.002 0.000 0.216 45 A C 2.108 179.537 177.584 -0.259 0.000 1.186 45 A CA 1.452 53.381 52.037 -0.180 0.000 0.620 45 A CB -0.477 18.404 19.000 -0.197 0.000 0.822 45 A HN 0.210 nan 8.150 nan 0.000 0.443 46 Q N -0.038 119.521 119.800 -0.402 0.000 2.020 46 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 46 Q C 2.206 178.025 176.000 -0.302 0.000 0.982 46 Q CA 1.448 56.971 55.803 -0.466 0.000 0.838 46 Q CB -0.805 27.649 28.738 -0.473 0.000 0.899 46 Q HN 0.708 nan 8.270 nan 0.000 0.423 47 L N 0.596 121.785 121.223 -0.057 0.000 2.081 47 L HA -0.227 4.115 4.340 0.002 0.000 0.212 47 L C 2.403 179.315 176.870 0.071 0.000 1.080 47 L CA 1.375 56.288 54.840 0.121 0.000 0.754 47 L CB -0.341 41.782 42.059 0.108 0.000 0.893 47 L HN 0.227 nan 8.230 nan 0.000 0.433 48 K N -0.358 120.031 120.400 -0.018 0.000 2.103 48 K HA -0.073 4.248 4.320 0.002 0.000 0.204 48 K C 2.235 178.805 176.600 -0.050 0.000 1.052 48 K CA 1.107 57.379 56.287 -0.026 0.000 0.945 48 K CB -0.158 32.316 32.500 -0.044 0.000 0.722 48 K HN 0.275 nan 8.250 nan 0.000 0.443 49 A N 0.742 123.491 122.820 -0.117 0.000 1.902 49 A HA -0.167 4.155 4.320 0.002 0.000 0.217 49 A C 1.812 179.363 177.584 -0.055 0.000 1.181 49 A CA 1.263 53.216 52.037 -0.140 0.000 0.623 49 A CB -0.641 18.208 19.000 -0.252 0.000 0.818 49 A HN 0.212 nan 8.150 nan 0.000 0.443 50 Y N 0.019 120.351 120.300 0.053 0.000 2.200 50 Y HA -0.146 4.406 4.550 0.002 0.000 0.290 50 Y C 2.383 178.277 175.900 -0.010 0.000 1.137 50 Y CA 1.431 59.603 58.100 0.120 0.000 1.163 50 Y CB -0.536 38.047 38.460 0.206 0.000 0.988 50 Y HN 0.348 nan 8.280 nan 0.000 0.518 51 K N 0.438 120.934 120.400 0.159 0.000 2.009 51 K HA -0.199 4.122 4.320 0.002 0.000 0.210 51 K C 0.999 177.537 176.600 -0.103 0.000 1.049 51 K CA 1.990 58.304 56.287 0.045 0.000 0.929 51 K CB -0.272 32.244 32.500 0.026 0.000 0.714 51 K HN 0.402 nan 8.250 nan 0.000 0.440 52 D N -1.285 119.038 120.400 -0.128 0.000 2.325 52 D HA -0.056 4.585 4.640 0.002 0.000 0.234 52 D C -0.488 175.653 176.300 -0.266 0.000 1.122 52 D CA 0.117 53.974 54.000 -0.238 0.000 0.850 52 D CB -0.630 40.079 40.800 -0.152 0.000 0.921 52 D HN 0.477 nan 8.370 nan 0.000 0.513 53 H N -1.214 117.561 119.070 -0.490 0.000 3.141 53 H HA -0.247 4.311 4.556 0.002 0.000 0.260 53 H C 1.304 176.498 175.328 -0.223 0.000 1.132 53 H CA 0.492 56.106 56.048 -0.724 0.000 1.171 53 H CB -1.518 27.588 29.762 -1.093 0.000 1.274 53 H HN 0.410 nan 8.280 nan 0.000 0.329 54 S N 0.713 116.400 115.700 -0.021 0.000 2.399 54 S HA -0.131 4.340 4.470 0.002 0.000 0.231 54 S C 1.237 175.873 174.600 0.061 0.000 1.022 54 S CA 0.701 58.906 58.200 0.009 0.000 0.983 54 S CB 0.155 63.338 63.200 -0.029 0.000 0.803 54 S HN 0.401 nan 8.310 nan 0.000 0.480 55 R N 1.361 121.906 120.500 0.074 0.000 2.205 55 R HA 0.505 4.847 4.340 0.002 0.000 0.342 55 R C -0.314 176.199 176.300 0.355 0.000 1.058 55 R CA 0.245 56.400 56.100 0.093 0.000 0.904 55 R CB 0.519 30.743 30.300 -0.126 0.000 1.089 55 R HN 0.384 nan 8.270 nan 0.000 0.471 56 A N 3.915 126.887 122.820 0.252 0.000 2.594 56 A HA 0.104 4.425 4.320 0.002 0.000 0.287 56 A C -0.378 177.164 177.584 -0.070 0.000 1.227 56 A CA -0.606 51.622 52.037 0.319 0.000 0.952 56 A CB -0.152 19.077 19.000 0.382 0.000 1.161 56 A HN 0.849 nan 8.150 nan 0.000 0.524 57 D N -1.205 119.053 120.400 -0.237 0.000 2.382 57 D HA 0.091 4.733 4.640 0.002 0.000 0.240 57 D C 1.021 176.974 176.300 -0.578 0.000 1.146 57 D CA -0.277 53.329 54.000 -0.656 0.000 0.897 57 D CB 0.511 40.503 40.800 -1.347 0.000 1.197 57 D HN 0.255 nan 8.370 nan 0.000 0.432 58 Q N 0.877 120.362 119.800 -0.524 0.000 2.028 58 Q HA -0.350 3.992 4.340 0.002 0.000 0.213 58 Q C 1.301 177.156 176.000 -0.241 0.000 1.017 58 Q CA 2.128 57.758 55.803 -0.289 0.000 0.875 58 Q CB -0.157 28.546 28.738 -0.058 0.000 0.962 58 Q HN 0.536 nan 8.270 nan 0.000 0.413 59 N N -0.541 118.145 118.700 -0.024 0.000 2.205 59 N HA -0.115 4.626 4.740 0.002 0.000 0.186 59 N C 1.529 177.032 175.510 -0.011 0.000 1.015 59 N CA 1.261 54.384 53.050 0.122 0.000 0.862 59 N CB -0.675 37.990 38.487 0.298 0.000 0.986 59 N HN 0.440 nan 8.380 nan 0.000 0.429 60 G N 0.608 109.337 108.800 -0.119 0.000 2.402 60 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 60 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 60 G C 1.419 175.974 174.900 -0.575 0.000 1.162 60 G CA 0.619 45.634 45.100 -0.142 0.000 0.777 60 G HN 0.399 nan 8.290 nan 0.000 0.539 61 E N 0.091 119.694 120.200 -0.995 0.000 2.051 61 E HA -0.095 4.256 4.350 0.002 0.000 0.192 61 E C 2.498 178.492 176.600 -1.009 0.000 0.991 61 E CA 0.833 56.058 56.400 -1.958 0.000 0.799 61 E CB -0.178 28.460 29.700 -1.770 0.000 0.748 61 E HN 0.510 nan 8.360 nan 0.000 0.449 62 I N -0.426 119.726 120.570 -0.696 0.000 2.202 62 I HA -0.250 3.921 4.170 0.002 0.000 0.242 62 I C 1.560 177.290 176.117 -0.645 0.000 1.091 62 I CA 1.240 62.142 61.300 -0.664 0.000 1.368 62 I CB -0.184 37.322 38.000 -0.823 0.000 1.058 62 I HN 0.198 nan 8.210 nan 0.000 0.410 63 Y N -1.396 118.764 120.300 -0.233 0.000 2.449 63 Y HA 0.210 4.761 4.550 0.002 0.000 0.254 63 Y C 2.011 177.800 175.900 -0.186 0.000 1.140 63 Y CA -0.098 57.902 58.100 -0.167 0.000 1.272 63 Y CB 0.346 38.726 38.460 -0.133 0.000 1.114 63 Y HN 0.057 nan 8.280 nan 0.000 0.525 64 M N -2.760 116.735 119.600 -0.176 0.000 2.379 64 M HA 0.068 4.549 4.480 0.002 0.000 0.268 64 M C 0.846 177.147 176.300 0.001 0.000 1.185 64 M CA 0.265 55.404 55.300 -0.269 0.000 1.121 64 M CB -0.478 31.486 32.600 -1.060 0.000 1.608 64 M HN 0.319 nan 8.290 nan 0.000 0.569 65 W N 1.909 123.091 121.300 -0.196 0.000 2.338 65 W HA -0.057 4.604 4.660 0.002 0.000 0.304 65 W C -0.691 175.824 176.519 -0.007 0.000 1.212 65 W CA 1.306 58.608 57.345 -0.072 0.000 1.264 65 W CB -2.448 26.887 29.460 -0.208 0.000 1.142 65 W HN 0.194 nan 8.180 nan 0.000 0.512 66 P HA -0.187 nan 4.420 nan 0.000 0.211 66 P C 2.118 179.482 177.300 0.107 0.000 1.179 66 P CA 1.929 65.103 63.100 0.123 0.000 0.910 66 P CB -0.319 31.415 31.700 0.056 0.000 0.785 67 V N -0.412 119.556 119.914 0.090 0.000 2.490 67 V HA -0.245 3.876 4.120 0.002 0.000 0.250 67 V C 2.136 178.291 176.094 0.102 0.000 1.061 67 V CA 2.294 64.647 62.300 0.088 0.000 1.064 67 V CB -1.415 30.460 31.823 0.087 0.000 0.670 67 V HN 0.042 nan 8.190 nan 0.000 0.461 68 A N -0.799 122.096 122.820 0.126 0.000 1.930 68 A HA -0.247 4.074 4.320 0.002 0.000 0.217 68 A C 2.076 179.726 177.584 0.111 0.000 1.175 68 A CA 1.762 53.886 52.037 0.145 0.000 0.627 68 A CB -0.600 18.533 19.000 0.222 0.000 0.815 68 A HN 0.599 nan 8.150 nan 0.000 0.443 69 Q N 0.222 120.091 119.800 0.115 0.000 2.308 69 Q HA -0.055 4.286 4.340 0.002 0.000 0.209 69 Q C 1.350 177.382 176.000 0.053 0.000 0.985 69 Q CA 1.723 57.574 55.803 0.079 0.000 0.881 69 Q CB -0.539 28.261 28.738 0.102 0.000 0.917 69 Q HN 0.557 nan 8.270 nan 0.000 0.443 70 A N -0.492 122.364 122.820 0.060 0.000 2.507 70 A HA 0.366 4.687 4.320 0.002 0.000 0.270 70 A C -0.393 177.218 177.584 0.045 0.000 1.318 70 A CA -0.378 51.686 52.037 0.046 0.000 0.924 70 A CB 0.036 19.064 19.000 0.047 0.000 1.061 70 A HN 0.266 nan 8.150 nan 0.000 0.516 71 L N 1.051 122.303 121.223 0.049 0.000 2.346 71 L HA 0.443 4.785 4.340 0.002 0.000 0.276 71 L C -0.823 176.067 176.870 0.033 0.000 1.006 71 L CA -1.064 53.805 54.840 0.049 0.000 0.817 71 L CB 1.900 44.001 42.059 0.070 0.000 1.272 71 L HN 0.389 nan 8.230 nan 0.000 0.421 72 D N 0.290 120.707 120.400 0.027 0.000 2.384 72 D HA 0.259 4.900 4.640 0.002 0.000 0.250 72 D C 0.660 176.972 176.300 0.020 0.000 1.029 72 D CA -0.759 53.251 54.000 0.016 0.000 0.990 72 D CB 1.308 42.115 40.800 0.011 0.000 1.175 72 D HN 0.291 nan 8.370 nan 0.000 0.532 73 S N -0.227 115.481 115.700 0.012 0.000 2.380 73 S HA -0.208 4.263 4.470 0.002 0.000 0.229 73 S C 1.947 176.559 174.600 0.020 0.000 1.043 73 S CA 1.743 59.951 58.200 0.013 0.000 1.038 73 S CB -0.654 62.550 63.200 0.006 0.000 0.872 73 S HN 0.689 nan 8.310 nan 0.000 0.456 74 A N 1.286 124.116 122.820 0.017 0.000 1.877 74 A HA -0.143 4.178 4.320 0.002 0.000 0.216 74 A C 2.117 179.717 177.584 0.026 0.000 1.186 74 A CA 1.863 53.911 52.037 0.019 0.000 0.620 74 A CB -0.473 18.535 19.000 0.013 0.000 0.822 74 A HN 0.337 nan 8.150 nan 0.000 0.443 75 K N -0.166 120.252 120.400 0.028 0.000 2.062 75 K HA 0.101 4.422 4.320 0.002 0.000 0.205 75 K C 1.699 178.334 176.600 0.059 0.000 1.051 75 K CA 1.064 57.373 56.287 0.037 0.000 0.941 75 K CB -0.452 32.071 32.500 0.037 0.000 0.719 75 K HN 0.544 nan 8.250 nan 0.000 0.440 76 I N 0.415 121.021 120.570 0.060 0.000 2.113 76 I HA -0.394 3.777 4.170 0.002 0.000 0.242 76 I C 1.826 177.991 176.117 0.080 0.000 1.064 76 I CA 1.755 63.099 61.300 0.074 0.000 1.320 76 I CB -0.513 37.519 38.000 0.054 0.000 1.028 76 I HN 0.229 nan 8.210 nan 0.000 0.406 77 T N 0.625 115.215 114.554 0.060 0.000 2.746 77 T HA -0.145 4.206 4.350 0.002 0.000 0.267 77 T C 2.010 176.753 174.700 0.072 0.000 1.039 77 T CA 1.365 63.502 62.100 0.061 0.000 1.142 77 T CB -0.341 68.552 68.868 0.043 0.000 0.866 77 T HN 0.500 nan 8.240 nan 0.000 0.444 78 A N 1.350 124.206 122.820 0.060 0.000 1.883 78 A HA -0.019 4.303 4.320 0.002 0.000 0.217 78 A C 2.316 179.949 177.584 0.081 0.000 1.186 78 A CA 1.293 53.361 52.037 0.053 0.000 0.624 78 A CB -0.888 18.125 19.000 0.023 0.000 0.822 78 A HN 0.467 nan 8.150 nan 0.000 0.444 79 L N -0.842 120.447 121.223 0.109 0.000 2.017 79 L HA -0.194 4.148 4.340 0.002 0.000 0.208 79 L C 3.152 180.202 176.870 0.299 0.000 1.073 79 L CA 1.086 56.044 54.840 0.197 0.000 0.745 79 L CB -0.716 41.511 42.059 0.281 0.000 0.894 79 L HN 0.442 nan 8.230 nan 0.000 0.432 80 A N 0.079 123.039 122.820 0.234 0.000 1.892 80 A HA -0.341 3.980 4.320 0.002 0.000 0.218 80 A C 1.931 179.626 177.584 0.186 0.000 1.188 80 A CA 2.530 54.697 52.037 0.217 0.000 0.631 80 A CB -0.856 18.228 19.000 0.140 0.000 0.822 80 A HN 0.439 nan 8.150 nan 0.000 0.447 81 D N -2.396 118.085 120.400 0.135 0.000 2.097 81 D HA -0.178 4.464 4.640 0.002 0.000 0.195 81 D C 1.749 178.088 176.300 0.064 0.000 0.989 81 D CA 1.630 55.686 54.000 0.094 0.000 0.827 81 D CB -0.230 40.617 40.800 0.077 0.000 0.966 81 D HN 0.524 nan 8.370 nan 0.000 0.456 82 Y N 0.106 120.359 120.300 -0.079 0.000 2.053 82 Y HA -0.280 4.272 4.550 0.002 0.000 0.277 82 Y C 1.861 177.615 175.900 -0.243 0.000 1.159 82 Y CA 1.786 59.750 58.100 -0.226 0.000 1.125 82 Y CB -0.747 37.452 38.460 -0.435 0.000 0.969 82 Y HN 0.032 nan 8.280 nan 0.000 0.492 83 F N 0.128 120.035 119.950 -0.072 0.000 2.234 83 F HA -0.172 4.356 4.527 0.003 0.000 0.299 83 F C 2.367 178.078 175.800 -0.148 0.000 1.087 83 F CA 1.461 59.360 58.000 -0.167 0.000 1.340 83 F CB -0.820 38.165 39.000 -0.025 0.000 1.031 83 F HN 0.174 nan 8.300 nan 0.000 0.500 84 N N 0.927 119.678 118.700 0.084 0.000 2.149 84 N HA -0.183 4.559 4.740 0.002 0.000 0.188 84 N C 1.656 177.152 175.510 -0.024 0.000 1.019 84 N CA 1.472 54.549 53.050 0.044 0.000 0.857 84 N CB -0.231 38.305 38.487 0.082 0.000 0.997 84 N HN 0.190 nan 8.380 nan 0.000 0.426 85 A N -0.237 122.529 122.820 -0.090 0.000 2.072 85 A HA 0.057 4.378 4.320 0.002 0.000 0.216 85 A C 0.912 178.395 177.584 -0.168 0.000 1.156 85 A CA -0.015 51.955 52.037 -0.113 0.000 0.701 85 A CB -0.346 18.585 19.000 -0.115 0.000 0.816 85 A HN 0.431 nan 8.150 nan 0.000 0.458 86 Q N 0.579 120.220 119.800 -0.265 0.000 2.342 86 Q HA 0.008 4.350 4.340 0.002 0.000 0.330 86 Q C -0.687 175.244 176.000 -0.116 0.000 1.117 86 Q CA 0.787 56.442 55.803 -0.247 0.000 1.010 86 Q CB 0.319 28.937 28.738 -0.200 0.000 1.204 86 Q HN 0.191 nan 8.270 nan 0.000 0.400 87 K N 2.829 123.174 120.400 -0.091 0.000 2.464 87 K HA 0.502 4.824 4.320 0.002 0.000 0.253 87 K C -2.531 174.049 176.600 -0.032 0.000 0.933 87 K CA -1.946 54.311 56.287 -0.050 0.000 0.801 87 K CB 1.475 33.950 32.500 -0.042 0.000 1.271 87 K HN 0.388 nan 8.250 nan 0.000 0.430 88 P HA 0.300 nan 4.420 nan 0.000 0.279 88 P C -2.404 174.882 177.300 -0.023 0.000 1.239 88 P CA -1.186 61.901 63.100 -0.021 0.000 0.789 88 P CB -0.024 31.666 31.700 -0.016 0.000 0.933 89 P HA -0.014 nan 4.420 nan 0.000 0.269 89 P C 0.121 177.403 177.300 -0.029 0.000 1.211 89 P CA -0.058 63.023 63.100 -0.032 0.000 0.781 89 P CB 0.274 31.953 31.700 -0.035 0.000 0.877 90 M N 0.196 119.777 119.600 -0.033 0.000 2.323 90 M HA -0.024 4.457 4.480 0.002 0.000 0.386 90 M C -0.323 175.956 176.300 -0.035 0.000 1.525 90 M CA 1.190 56.471 55.300 -0.031 0.000 0.914 90 M CB -0.601 31.975 32.600 -0.040 0.000 2.042 90 M HN 0.269 nan 8.290 nan 0.000 0.483 91 Q N 2.338 122.122 119.800 -0.027 0.000 2.433 91 Q HA 0.461 4.803 4.340 0.002 0.000 0.279 91 Q C -0.685 175.302 176.000 -0.022 0.000 1.105 91 Q CA -0.951 54.834 55.803 -0.030 0.000 0.815 91 Q CB 2.355 31.078 28.738 -0.026 0.000 1.403 91 Q HN 0.912 nan 8.270 nan 0.000 0.435 92 S N 0.199 115.881 115.700 -0.029 0.000 2.558 92 S HA -0.032 4.439 4.470 0.002 0.000 0.288 92 S C 1.078 175.672 174.600 -0.010 0.000 1.318 92 S CA 0.411 58.602 58.200 -0.015 0.000 1.056 92 S CB 0.478 63.661 63.200 -0.029 0.000 0.853 92 S HN 0.720 nan 8.310 nan 0.000 0.505 93 S N 3.485 119.187 115.700 0.004 0.000 2.461 93 S HA 0.258 4.730 4.470 0.002 0.000 0.228 93 S C 1.559 176.144 174.600 -0.025 0.000 1.005 93 S CA 0.661 58.858 58.200 -0.005 0.000 0.942 93 S CB -0.430 62.777 63.200 0.011 0.000 0.776 93 S HN 1.953 nan 8.310 nan 0.000 0.514 94 G N 0.968 109.745 108.800 -0.038 0.000 2.231 94 G HA2 -0.168 3.794 3.960 0.002 0.000 0.206 94 G HA3 -0.168 3.794 3.960 0.002 0.000 0.206 94 G C 0.027 174.867 174.900 -0.101 0.000 0.996 94 G CA -0.212 44.853 45.100 -0.058 0.000 0.645 94 G HN 0.541 nan 8.290 nan 0.000 0.498 95 I N 2.308 122.800 120.570 -0.129 0.000 2.598 95 I HA 0.152 4.323 4.170 0.002 0.000 0.284 95 I C 0.752 176.612 176.117 -0.428 0.000 1.140 95 I CA 0.254 61.401 61.300 -0.255 0.000 1.420 95 I CB 0.563 38.407 38.000 -0.260 0.000 1.387 95 I HN 0.022 nan 8.210 nan 0.000 0.553 96 K N 6.279 126.444 120.400 -0.391 0.000 2.339 96 K HA 0.284 4.605 4.320 0.002 0.000 0.286 96 K C -0.599 175.657 176.600 -0.574 0.000 1.050 96 K CA -0.356 55.718 56.287 -0.355 0.000 0.956 96 K CB 0.482 32.863 32.500 -0.198 0.000 0.990 96 K HN 0.469 nan 8.250 nan 0.000 0.475 97 H N 0.875 119.817 119.070 -0.213 0.000 2.547 97 H HA 0.240 4.798 4.556 0.003 0.000 0.342 97 H C -0.232 175.005 175.328 -0.153 0.000 1.048 97 H CA -0.784 55.065 56.048 -0.333 0.000 1.204 97 H CB 1.776 31.143 29.762 -0.658 0.000 1.493 97 H HN 0.749 nan 8.280 nan 0.000 0.511 98 A N 1.396 124.219 122.820 0.004 0.000 2.483 98 A HA 0.432 4.753 4.320 0.002 0.000 0.238 98 A C 1.356 178.989 177.584 0.081 0.000 1.070 98 A CA 0.772 52.830 52.037 0.035 0.000 0.770 98 A CB -0.273 18.746 19.000 0.031 0.000 1.008 98 A HN 1.074 nan 8.150 nan 0.000 0.497 99 G N -0.286 108.558 108.800 0.072 0.000 2.176 99 G HA2 0.057 4.018 3.960 0.002 0.000 0.232 99 G HA3 0.057 4.018 3.960 0.002 0.000 0.232 99 G C 1.152 176.117 174.900 0.108 0.000 0.986 99 G CA 1.049 46.201 45.100 0.087 0.000 0.643 99 G HN 1.932 nan 8.290 nan 0.000 0.522 100 A N 0.395 123.288 122.820 0.122 0.000 1.884 100 A HA -0.095 4.226 4.320 0.002 0.000 0.219 100 A C 2.231 179.889 177.584 0.125 0.000 1.197 100 A CA 2.440 54.586 52.037 0.182 0.000 0.637 100 A CB -0.509 18.590 19.000 0.165 0.000 0.827 100 A HN 0.532 nan 8.150 nan 0.000 0.450 101 K N -0.797 119.640 120.400 0.060 0.000 2.009 101 K HA -0.177 4.144 4.320 0.002 0.000 0.210 101 K C 2.080 178.661 176.600 -0.033 0.000 1.049 101 K CA 1.523 57.811 56.287 0.001 0.000 0.929 101 K CB -0.241 32.264 32.500 0.008 0.000 0.714 101 K HN 0.508 nan 8.250 nan 0.000 0.440 102 E N -0.090 120.112 120.200 0.003 0.000 2.049 102 E HA -0.180 4.171 4.350 0.002 0.000 0.198 102 E C 2.205 178.799 176.600 -0.011 0.000 1.007 102 E CA 1.598 57.999 56.400 0.002 0.000 0.809 102 E CB -0.626 29.091 29.700 0.028 0.000 0.749 102 E HN 0.483 nan 8.360 nan 0.000 0.450 103 G N 1.510 110.327 108.800 0.028 0.000 2.450 103 G HA2 -0.315 3.647 3.960 0.002 0.000 0.220 103 G HA3 -0.315 3.647 3.960 0.002 0.000 0.220 103 G C 1.618 176.433 174.900 -0.141 0.000 1.130 103 G CA 1.081 46.217 45.100 0.059 0.000 0.760 103 G HN 0.252 nan 8.290 nan 0.000 0.557 104 K N 0.499 120.619 120.400 -0.465 0.000 2.025 104 K HA 0.069 4.390 4.320 0.002 0.000 0.207 104 K C 2.814 179.194 176.600 -0.368 0.000 1.049 104 K CA 1.206 56.891 56.287 -1.003 0.000 0.933 104 K CB -0.314 31.668 32.500 -0.863 0.000 0.714 104 K HN 0.189 nan 8.250 nan 0.000 0.438 105 A N 1.291 123.997 122.820 -0.190 0.000 1.902 105 A HA -0.144 4.177 4.320 0.002 0.000 0.217 105 A C 2.084 179.637 177.584 -0.052 0.000 1.181 105 A CA 1.515 53.498 52.037 -0.091 0.000 0.623 105 A CB -0.572 18.393 19.000 -0.058 0.000 0.818 105 A HN 0.354 nan 8.150 nan 0.000 0.443 106 I N -2.127 118.425 120.570 -0.030 0.000 2.179 106 I HA -0.223 3.949 4.170 0.002 0.000 0.242 106 I C 2.346 178.478 176.117 0.025 0.000 1.088 106 I CA 1.636 62.940 61.300 0.006 0.000 1.357 106 I CB -0.363 37.659 38.000 0.037 0.000 1.051 106 I HN 0.432 nan 8.210 nan 0.000 0.409 107 F N 2.116 122.028 119.950 -0.064 0.000 2.095 107 F HA -0.259 4.269 4.527 0.002 0.000 0.298 107 F C 2.340 178.139 175.800 -0.002 0.000 1.104 107 F CA 1.843 59.845 58.000 0.004 0.000 1.232 107 F CB -0.256 38.795 39.000 0.085 0.000 0.987 107 F HN 0.097 nan 8.300 nan 0.000 0.475 108 N N -0.351 118.386 118.700 0.062 0.000 2.290 108 N HA -0.058 4.683 4.740 0.002 0.000 0.179 108 N C 1.513 176.987 175.510 -0.059 0.000 1.016 108 N CA 1.215 54.268 53.050 0.005 0.000 0.871 108 N CB -0.288 38.239 38.487 0.067 0.000 0.987 108 N HN 0.513 nan 8.380 nan 0.000 0.431 109 Q N -0.169 119.600 119.800 -0.052 0.000 2.350 109 Q HA 0.283 4.624 4.340 0.002 0.000 0.225 109 Q C 0.700 176.668 176.000 -0.053 0.000 0.878 109 Q CA 0.221 55.994 55.803 -0.049 0.000 0.935 109 Q CB 1.153 29.870 28.738 -0.035 0.000 1.099 109 Q HN 0.240 nan 8.270 nan 0.000 0.527 110 G N 1.088 109.854 108.800 -0.057 0.000 2.752 110 G HA2 -0.252 3.710 3.960 0.002 0.000 0.234 110 G HA3 -0.252 3.710 3.960 0.002 0.000 0.234 110 G C -0.525 174.357 174.900 -0.029 0.000 1.367 110 G CA -0.361 44.710 45.100 -0.048 0.000 0.879 110 G HN 0.148 nan 8.290 nan 0.000 0.563 111 V N 0.763 120.664 119.914 -0.022 0.000 2.445 111 V HA 0.391 4.512 4.120 0.002 0.000 0.283 111 V C 1.243 177.330 176.094 -0.012 0.000 1.014 111 V CA 0.393 62.685 62.300 -0.014 0.000 0.852 111 V CB 0.747 32.565 31.823 -0.008 0.000 1.021 111 V HN 1.116 nan 8.190 nan 0.000 0.435 112 T N 2.550 117.095 114.554 -0.014 0.000 2.580 112 T HA -0.244 4.107 4.350 0.002 0.000 0.265 112 T C 1.737 176.433 174.700 -0.007 0.000 1.063 112 T CA 2.567 64.659 62.100 -0.012 0.000 1.170 112 T CB -0.303 68.558 68.868 -0.012 0.000 0.863 112 T HN 0.903 nan 8.240 nan 0.000 0.418 113 N N 1.020 119.717 118.700 -0.005 0.000 2.443 113 N HA -0.124 4.618 4.740 0.002 0.000 0.184 113 N C 1.546 177.057 175.510 0.001 0.000 1.037 113 N CA 0.826 53.874 53.050 -0.002 0.000 0.896 113 N CB -0.120 38.367 38.487 -0.001 0.000 0.959 113 N HN 0.467 nan 8.380 nan 0.000 0.442 114 E N 0.224 120.425 120.200 0.001 0.000 2.481 114 E HA 0.032 4.383 4.350 0.002 0.000 0.198 114 E C -0.403 176.202 176.600 0.008 0.000 1.027 114 E CA -0.169 56.235 56.400 0.006 0.000 0.900 114 E CB 0.247 29.950 29.700 0.005 0.000 0.993 114 E HN 0.247 nan 8.360 nan 0.000 0.482 115 Q N 0.215 120.017 119.800 0.003 0.000 2.468 115 Q HA -0.203 4.139 4.340 0.002 0.000 0.289 115 Q C -0.696 175.305 176.000 0.002 0.000 1.299 115 Q CA 0.473 56.277 55.803 0.002 0.000 0.838 115 Q CB -1.418 27.324 28.738 0.006 0.000 1.195 115 Q HN 0.368 nan 8.270 nan 0.000 0.456 116 I N 1.277 121.846 120.570 -0.002 0.000 2.312 116 I HA 0.280 4.452 4.170 0.002 0.000 0.290 116 I C -1.932 174.173 176.117 -0.020 0.000 1.008 116 I CA -2.254 59.043 61.300 -0.004 0.000 1.226 116 I CB 0.943 38.942 38.000 -0.001 0.000 1.371 116 I HN -0.122 nan 8.210 nan 0.000 0.468 117 P HA 0.054 nan 4.420 nan 0.000 0.269 117 P C -0.513 176.740 177.300 -0.079 0.000 1.215 117 P CA -0.375 62.696 63.100 -0.049 0.000 0.780 117 P CB 0.628 32.301 31.700 -0.045 0.000 0.898 118 A N 2.294 125.051 122.820 -0.105 0.000 2.444 118 A HA 0.111 4.433 4.320 0.002 0.000 0.287 118 A C 1.435 178.866 177.584 -0.256 0.000 1.195 118 A CA -0.360 51.579 52.037 -0.162 0.000 0.858 118 A CB -1.111 17.807 19.000 -0.137 0.000 1.117 118 A HN 0.735 nan 8.150 nan 0.000 0.521 119 C N 2.494 121.568 119.300 -0.378 0.000 2.401 119 C HA -0.265 4.197 4.460 0.002 0.000 0.276 119 C C 2.728 177.324 174.990 -0.656 0.000 1.233 119 C CA 1.533 60.254 59.018 -0.496 0.000 1.753 119 C CB -1.576 25.735 27.740 -0.715 0.000 2.029 119 C HN 1.007 nan 8.230 nan 0.000 0.478 120 M N 2.177 121.200 119.600 -0.962 0.000 2.267 120 M HA -0.105 4.376 4.480 0.002 0.000 0.263 120 M C 1.475 177.643 176.300 -0.219 0.000 1.063 120 M CA 1.683 56.684 55.300 -0.497 0.000 1.090 120 M CB -1.455 31.014 32.600 -0.219 0.000 1.392 120 M HN 0.398 nan 8.290 nan 0.000 0.422 121 E N -0.066 119.993 120.200 -0.235 0.000 2.209 121 E HA -0.143 4.209 4.350 0.002 0.000 0.196 121 E C 1.547 177.970 176.600 -0.296 0.000 0.993 121 E CA 1.380 57.657 56.400 -0.206 0.000 0.819 121 E CB -0.225 29.369 29.700 -0.177 0.000 0.745 121 E HN 0.730 nan 8.360 nan 0.000 0.477 122 C N -1.103 117.993 119.300 -0.339 0.000 2.628 122 C HA 0.115 4.577 4.460 0.002 0.000 0.393 122 C C 1.871 176.558 174.990 -0.505 0.000 1.328 122 C CA -0.353 58.297 59.018 -0.613 0.000 2.079 122 C CB -0.296 27.104 27.740 -0.568 0.000 2.663 122 C HN 0.442 nan 8.230 nan 0.000 0.557 123 H N 1.129 120.173 119.070 -0.044 0.000 2.533 123 H HA 0.298 4.855 4.556 0.002 0.000 0.271 123 H C 1.339 176.812 175.328 0.242 0.000 1.000 123 H CA 1.241 57.397 56.048 0.181 0.000 1.149 123 H CB -0.199 29.783 29.762 0.367 0.000 1.375 123 H HN 0.597 nan 8.280 nan 0.000 0.582 124 G N 0.442 109.338 108.800 0.160 0.000 2.758 124 G HA2 -0.314 3.648 3.960 0.002 0.000 0.686 124 G HA3 -0.314 3.648 3.960 0.002 0.000 0.686 124 G C 0.999 176.070 174.900 0.286 0.000 1.389 124 G CA 0.279 45.477 45.100 0.164 0.000 0.845 124 G HN 0.295 nan 8.290 nan 0.000 0.572 125 S N -0.526 115.289 115.700 0.192 0.000 2.400 125 S HA -0.204 4.268 4.470 0.002 0.000 0.234 125 S C 1.217 176.020 174.600 0.338 0.000 1.049 125 S CA 2.648 60.977 58.200 0.216 0.000 1.039 125 S CB -0.078 63.198 63.200 0.126 0.000 0.856 125 S HN 1.040 nan 8.310 nan 0.000 0.465 126 D N -1.229 119.340 120.400 0.282 0.000 2.940 126 D HA 0.264 4.906 4.640 0.002 0.000 0.366 126 D C 0.675 176.951 176.300 -0.040 0.000 1.446 126 D CA 0.524 54.611 54.000 0.143 0.000 0.780 126 D CB 0.032 40.876 40.800 0.074 0.000 1.206 126 D HN 0.543 nan 8.370 nan 0.000 0.454 127 G N 2.513 111.376 108.800 0.105 0.000 2.179 127 G HA2 -0.353 3.608 3.960 0.002 0.000 0.257 127 G HA3 -0.353 3.608 3.960 0.002 0.000 0.257 127 G C 1.037 176.012 174.900 0.126 0.000 1.010 127 G CA 0.907 46.042 45.100 0.059 0.000 0.736 127 G HN 0.524 nan 8.290 nan 0.000 0.513 128 Q N 0.389 120.292 119.800 0.172 0.000 2.378 128 Q HA 0.308 4.649 4.340 0.002 0.000 0.205 128 Q C 1.508 177.717 176.000 0.348 0.000 0.954 128 Q CA 1.638 57.549 55.803 0.179 0.000 0.901 128 Q CB -0.360 28.471 28.738 0.155 0.000 0.981 128 Q HN 2.086 nan 8.270 nan 0.000 0.483 129 G N 1.279 110.291 108.800 0.354 0.000 2.752 129 G HA2 0.040 4.001 3.960 0.002 0.000 0.234 129 G HA3 0.040 4.001 3.960 0.002 0.000 0.234 129 G C -0.442 174.590 174.900 0.219 0.000 1.367 129 G CA 0.434 45.768 45.100 0.390 0.000 0.879 129 G HN 1.233 nan 8.290 nan 0.000 0.563 130 A N -1.466 121.340 122.820 -0.023 0.000 2.562 130 A HA 0.878 5.199 4.320 0.002 0.000 0.305 130 A C 1.326 178.806 177.584 -0.173 0.000 1.059 130 A CA 1.243 53.029 52.037 -0.419 0.000 0.835 130 A CB 0.618 19.548 19.000 -0.117 0.000 1.299 130 A HN 3.064 nan 8.150 nan 0.000 0.392 131 G N 3.322 111.924 108.800 -0.331 0.000 2.660 131 G HA2 -0.284 3.678 3.960 0.002 0.000 0.321 131 G HA3 -0.284 3.678 3.960 0.002 0.000 0.321 131 G C -0.392 174.584 174.900 0.126 0.000 1.246 131 G CA 0.923 46.023 45.100 -0.001 0.000 1.000 131 G HN 1.109 nan 8.290 nan 0.000 0.550 132 P HA 0.089 nan 4.420 nan 0.000 0.230 132 P C 0.321 177.530 177.300 -0.152 0.000 1.158 132 P CA 0.854 63.920 63.100 -0.057 0.000 0.769 132 P CB -0.077 31.467 31.700 -0.260 0.000 0.807 133 F N 3.620 123.615 119.950 0.075 0.000 2.350 133 F HA 0.339 4.867 4.527 0.002 0.000 0.365 133 F C -1.602 174.227 175.800 0.048 0.000 1.122 133 F CA -2.874 55.108 58.000 -0.030 0.000 1.139 133 F CB 0.421 39.323 39.000 -0.163 0.000 1.220 133 F HN -0.118 nan 8.300 nan 0.000 0.499 134 P HA -0.017 nan 4.420 nan 0.000 0.269 134 P C -0.370 177.026 177.300 0.160 0.000 1.209 134 P CA -0.434 62.535 63.100 -0.218 0.000 0.776 134 P CB 0.966 32.049 31.700 -1.028 0.000 0.876 135 R N 2.984 123.499 120.500 0.025 0.000 2.543 135 R HA 0.192 4.533 4.340 0.002 0.000 0.277 135 R C 0.459 176.769 176.300 0.016 0.000 1.074 135 R CA -0.102 56.028 56.100 0.050 0.000 1.076 135 R CB 0.023 30.244 30.300 -0.132 0.000 0.993 135 R HN 0.536 nan 8.270 nan 0.000 0.459 136 L N 2.934 124.170 121.223 0.020 0.000 2.717 136 L HA 0.308 4.649 4.340 0.002 0.000 0.239 136 L C 0.574 177.382 176.870 -0.103 0.000 1.086 136 L CA -0.211 54.602 54.840 -0.046 0.000 0.897 136 L CB 0.385 42.380 42.059 -0.106 0.000 1.214 136 L HN 0.683 nan 8.230 nan 0.000 0.508 137 A N 0.785 123.527 122.820 -0.129 0.000 2.515 137 A HA 0.398 4.720 4.320 0.002 0.000 0.263 137 A C 1.364 178.876 177.584 -0.121 0.000 1.096 137 A CA 0.953 52.880 52.037 -0.182 0.000 0.769 137 A CB -0.514 18.391 19.000 -0.159 0.000 1.040 137 A HN 0.618 nan 8.150 nan 0.000 0.505 138 G N 1.082 109.809 108.800 -0.122 0.000 2.195 138 G HA2 -0.228 3.733 3.960 0.002 0.000 0.246 138 G HA3 -0.228 3.733 3.960 0.002 0.000 0.246 138 G C 0.423 175.302 174.900 -0.035 0.000 0.984 138 G CA 0.513 45.570 45.100 -0.071 0.000 0.633 138 G HN 1.119 nan 8.290 nan 0.000 0.525 139 Q N 1.304 121.089 119.800 -0.026 0.000 2.454 139 Q HA 0.510 4.852 4.340 0.002 0.000 0.247 139 Q C 1.027 177.062 176.000 0.059 0.000 1.028 139 Q CA -0.090 55.725 55.803 0.019 0.000 0.910 139 Q CB 0.309 29.090 28.738 0.071 0.000 1.276 139 Q HN 0.530 nan 8.270 nan 0.000 0.489 140 R N 2.393 122.945 120.500 0.086 0.000 2.590 140 R HA -0.064 4.278 4.340 0.002 0.000 0.274 140 R C 0.520 176.909 176.300 0.148 0.000 1.061 140 R CA 0.024 56.200 56.100 0.126 0.000 1.081 140 R CB -0.031 30.341 30.300 0.121 0.000 0.984 140 R HN 0.778 nan 8.270 nan 0.000 0.448 141 Y N 2.762 123.034 120.300 -0.047 0.000 2.070 141 Y HA -0.195 4.356 4.550 0.003 0.000 0.280 141 Y C 2.129 177.945 175.900 -0.139 0.000 1.148 141 Y CA 2.323 60.299 58.100 -0.207 0.000 1.125 141 Y CB -0.636 37.419 38.460 -0.675 0.000 0.975 141 Y HN 0.790 nan 8.280 nan 0.000 0.492 142 G N -1.328 107.404 108.800 -0.113 0.000 2.422 142 G HA2 -0.358 3.604 3.960 0.002 0.000 0.218 142 G HA3 -0.358 3.604 3.960 0.002 0.000 0.218 142 G C 1.601 176.415 174.900 -0.142 0.000 1.146 142 G CA 0.969 45.955 45.100 -0.191 0.000 0.769 142 G HN 0.587 nan 8.290 nan 0.000 0.547 143 Y N 1.271 121.506 120.300 -0.109 0.000 2.165 143 Y HA -0.098 4.454 4.550 0.003 0.000 0.286 143 Y C 2.578 178.424 175.900 -0.089 0.000 1.155 143 Y CA 1.364 59.421 58.100 -0.070 0.000 1.164 143 Y CB -0.166 38.292 38.460 -0.005 0.000 0.978 143 Y HN 0.193 nan 8.280 nan 0.000 0.513 144 I N -0.276 120.233 120.570 -0.102 0.000 2.142 144 I HA -0.352 3.819 4.170 0.002 0.000 0.240 144 I C 2.324 178.290 176.117 -0.253 0.000 1.078 144 I CA 1.731 62.940 61.300 -0.152 0.000 1.343 144 I CB -0.485 37.476 38.000 -0.065 0.000 1.046 144 I HN 0.215 nan 8.210 nan 0.000 0.405 145 I N 0.322 120.693 120.570 -0.331 0.000 2.208 145 I HA -0.337 3.834 4.170 0.002 0.000 0.245 145 I C 2.676 178.588 176.117 -0.342 0.000 1.097 145 I CA 1.382 62.479 61.300 -0.339 0.000 1.363 145 I CB -0.411 37.318 38.000 -0.451 0.000 1.051 145 I HN 0.319 nan 8.210 nan 0.000 0.413 146 Q N 0.763 120.312 119.800 -0.417 0.000 2.084 146 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 146 Q C 2.186 177.777 176.000 -0.682 0.000 0.978 146 Q CA 1.679 57.138 55.803 -0.573 0.000 0.844 146 Q CB -0.098 28.320 28.738 -0.533 0.000 0.898 146 Q HN 0.403 nan 8.270 nan 0.000 0.426 147 Q N -0.256 119.216 119.800 -0.546 0.000 2.123 147 Q HA -0.027 4.314 4.340 0.002 0.000 0.199 147 Q C 2.231 178.118 176.000 -0.187 0.000 0.966 147 Q CA 0.968 56.520 55.803 -0.418 0.000 0.845 147 Q CB -0.237 28.247 28.738 -0.423 0.000 0.907 147 Q HN 0.431 nan 8.270 nan 0.000 0.439 148 L N 0.357 121.559 121.223 -0.036 0.000 2.131 148 L HA -0.159 4.182 4.340 0.002 0.000 0.210 148 L C 2.279 179.208 176.870 0.097 0.000 1.092 148 L CA 1.281 56.211 54.840 0.151 0.000 0.759 148 L CB -0.610 41.477 42.059 0.046 0.000 0.903 148 L HN 0.204 nan 8.230 nan 0.000 0.435 149 T N -1.332 113.169 114.554 -0.089 0.000 2.737 149 T HA -0.203 4.149 4.350 0.002 0.000 0.265 149 T C 1.735 176.460 174.700 0.041 0.000 1.038 149 T CA 1.334 63.391 62.100 -0.072 0.000 1.144 149 T CB -0.368 68.351 68.868 -0.248 0.000 0.866 149 T HN 0.313 nan 8.240 nan 0.000 0.434 150 Y N -0.200 120.045 120.300 -0.092 0.000 2.224 150 Y HA -0.108 4.443 4.550 0.002 0.000 0.289 150 Y C 2.200 178.066 175.900 -0.057 0.000 1.146 150 Y CA 0.417 58.432 58.100 -0.141 0.000 1.182 150 Y CB -0.278 37.997 38.460 -0.309 0.000 0.983 150 Y HN 0.139 nan 8.280 nan 0.000 0.524 151 F N -1.157 118.915 119.950 0.202 0.000 2.163 151 F HA -0.165 4.363 4.527 0.002 0.000 0.297 151 F C 2.446 178.322 175.800 0.127 0.000 1.094 151 F CA 1.610 59.695 58.000 0.142 0.000 1.290 151 F CB -1.074 38.001 39.000 0.126 0.000 1.017 151 F HN 0.111 nan 8.300 nan 0.000 0.483 152 H N -0.131 119.086 119.070 0.244 0.000 2.389 152 H HA -0.067 4.490 4.556 0.002 0.000 0.299 152 H C 1.867 177.260 175.328 0.109 0.000 1.081 152 H CA 2.079 58.209 56.048 0.136 0.000 1.345 152 H CB -0.377 29.436 29.762 0.084 0.000 1.393 152 H HN 0.256 nan 8.280 nan 0.000 0.520 153 N N -1.267 117.520 118.700 0.146 0.000 2.188 153 N HA -0.056 4.686 4.740 0.002 0.000 0.184 153 N C 1.078 176.618 175.510 0.050 0.000 1.018 153 N CA 0.753 53.850 53.050 0.079 0.000 0.858 153 N CB 0.186 38.756 38.487 0.139 0.000 0.989 153 N HN 0.561 nan 8.380 nan 0.000 0.426 154 G N -0.113 108.744 108.800 0.096 0.000 2.176 154 G HA2 -0.296 3.665 3.960 0.002 0.000 0.232 154 G HA3 -0.296 3.665 3.960 0.002 0.000 0.232 154 G C 1.026 175.966 174.900 0.066 0.000 0.986 154 G CA 0.810 45.959 45.100 0.083 0.000 0.643 154 G HN 0.456 nan 8.290 nan 0.000 0.522 155 T N -1.981 112.607 114.554 0.057 0.000 2.951 155 T HA 0.150 4.502 4.350 0.002 0.000 0.268 155 T C 1.204 175.847 174.700 -0.096 0.000 1.073 155 T CA 1.339 63.428 62.100 -0.020 0.000 1.134 155 T CB 0.230 69.082 68.868 -0.027 0.000 0.884 155 T HN 0.589 nan 8.240 nan 0.000 0.479 156 R N 1.354 121.808 120.500 -0.078 0.000 2.215 156 R HA 0.505 4.846 4.340 0.002 0.000 0.336 156 R C -1.436 174.921 176.300 0.094 0.000 0.996 156 R CA -0.495 55.534 56.100 -0.118 0.000 0.847 156 R CB 0.902 30.980 30.300 -0.371 0.000 1.127 156 R HN 0.101 nan 8.270 nan 0.000 0.465 157 V N 5.812 125.784 119.914 0.098 0.000 2.432 157 V HA 0.237 4.358 4.120 0.002 0.000 0.271 157 V C 0.067 176.267 176.094 0.178 0.000 1.046 157 V CA -0.253 62.129 62.300 0.136 0.000 0.945 157 V CB 0.866 32.737 31.823 0.080 0.000 0.992 157 V HN 0.810 nan 8.190 nan 0.000 0.471 158 N N 3.124 121.947 118.700 0.206 0.000 2.697 158 N HA 0.082 4.823 4.740 0.002 0.000 0.271 158 N C 0.643 176.199 175.510 0.076 0.000 1.149 158 N CA -0.148 52.994 53.050 0.153 0.000 0.939 158 N CB 2.251 40.883 38.487 0.241 0.000 1.534 158 N HN 0.467 nan 8.380 nan 0.000 0.556 159 T N 2.682 117.262 114.554 0.043 0.000 2.624 159 T HA -0.155 4.196 4.350 0.002 0.000 0.268 159 T C 1.924 176.624 174.700 0.000 0.000 1.041 159 T CA 1.302 63.415 62.100 0.023 0.000 1.159 159 T CB 0.036 68.914 68.868 0.016 0.000 0.863 159 T HN 0.361 nan 8.240 nan 0.000 0.434 160 L N 0.543 121.757 121.223 -0.014 0.000 1.955 160 L HA -0.018 4.323 4.340 0.002 0.000 0.213 160 L C 2.531 179.344 176.870 -0.095 0.000 1.072 160 L CA 1.784 56.606 54.840 -0.030 0.000 0.755 160 L CB -0.951 41.105 42.059 -0.005 0.000 0.888 160 L HN 0.256 nan 8.230 nan 0.000 0.432 161 M N -0.905 118.556 119.600 -0.231 0.000 2.254 161 M HA -0.110 4.372 4.480 0.002 0.000 0.265 161 M C 1.941 178.079 176.300 -0.270 0.000 1.066 161 M CA 1.016 56.015 55.300 -0.502 0.000 1.123 161 M CB -1.287 30.377 32.600 -1.560 0.000 1.388 161 M HN 0.324 nan 8.290 nan 0.000 0.425 162 N N 0.235 118.897 118.700 -0.064 0.000 2.166 162 N HA -0.149 4.592 4.740 0.002 0.000 0.186 162 N C 1.733 177.259 175.510 0.027 0.000 1.019 162 N CA 1.074 54.166 53.050 0.070 0.000 0.856 162 N CB -0.188 38.356 38.487 0.096 0.000 0.993 162 N HN 0.389 nan 8.380 nan 0.000 0.426 163 Q N 0.479 120.278 119.800 -0.002 0.000 2.049 163 Q HA 0.022 4.363 4.340 0.002 0.000 0.198 163 Q C 2.189 178.192 176.000 0.005 0.000 0.971 163 Q CA 0.634 56.439 55.803 0.003 0.000 0.833 163 Q CB -0.365 28.372 28.738 -0.002 0.000 0.896 163 Q HN 0.291 nan 8.270 nan 0.000 0.434 164 I N 0.858 121.416 120.570 -0.020 0.000 2.264 164 I HA -0.214 3.958 4.170 0.002 0.000 0.248 164 I C 2.027 178.160 176.117 0.026 0.000 1.111 164 I CA 1.378 62.670 61.300 -0.013 0.000 1.382 164 I CB -0.521 37.453 38.000 -0.043 0.000 1.060 164 I HN 0.068 nan 8.210 nan 0.000 0.418 165 A N -0.601 122.251 122.820 0.054 0.000 2.208 165 A HA -0.102 4.220 4.320 0.002 0.000 0.209 165 A C 2.262 180.016 177.584 0.284 0.000 1.161 165 A CA 0.546 52.679 52.037 0.160 0.000 0.782 165 A CB -0.549 18.595 19.000 0.240 0.000 0.816 165 A HN 0.358 nan 8.150 nan 0.000 0.477 166 K N 0.720 121.220 120.400 0.166 0.000 2.077 166 K HA -0.252 4.070 4.320 0.002 0.000 0.213 166 K C 0.914 177.658 176.600 0.240 0.000 1.051 166 K CA 2.257 58.622 56.287 0.131 0.000 0.929 166 K CB -0.266 32.263 32.500 0.048 0.000 0.715 166 K HN 0.660 nan 8.250 nan 0.000 0.451 167 N N -0.167 118.632 118.700 0.166 0.000 2.236 167 N HA 0.179 4.920 4.740 0.002 0.000 0.196 167 N C -0.414 175.137 175.510 0.068 0.000 1.114 167 N CA -0.350 52.775 53.050 0.124 0.000 0.859 167 N CB 0.492 39.017 38.487 0.064 0.000 0.982 167 N HN 0.091 nan 8.380 nan 0.000 0.493 168 I N 1.890 122.490 120.570 0.051 0.000 2.533 168 I HA 0.000 4.172 4.170 0.002 0.000 0.284 168 I C 1.024 177.030 176.117 -0.185 0.000 1.109 168 I CA -0.213 61.061 61.300 -0.043 0.000 1.412 168 I CB 0.490 38.477 38.000 -0.021 0.000 1.396 168 I HN 0.120 nan 8.210 nan 0.000 0.543 169 T N 2.249 116.728 114.554 -0.125 0.000 2.874 169 T HA 0.257 4.608 4.350 0.002 0.000 0.281 169 T C 1.216 175.827 174.700 -0.147 0.000 0.994 169 T CA -0.904 61.106 62.100 -0.149 0.000 1.015 169 T CB 1.750 70.576 68.868 -0.070 0.000 1.028 169 T HN 0.275 nan 8.240 nan 0.000 0.523 170 V N 1.618 121.449 119.914 -0.139 0.000 2.332 170 V HA -0.153 3.968 4.120 0.002 0.000 0.248 170 V C 3.105 179.158 176.094 -0.069 0.000 1.055 170 V CA 2.366 64.599 62.300 -0.112 0.000 1.038 170 V CB -1.682 30.090 31.823 -0.086 0.000 0.651 170 V HN 1.081 nan 8.190 nan 0.000 0.450 171 A N -0.651 122.143 122.820 -0.044 0.000 1.883 171 A HA -0.318 4.004 4.320 0.002 0.000 0.217 171 A C 2.177 179.759 177.584 -0.004 0.000 1.186 171 A CA 2.171 54.200 52.037 -0.013 0.000 0.624 171 A CB -0.503 18.493 19.000 -0.006 0.000 0.822 171 A HN 0.639 nan 8.150 nan 0.000 0.444 172 Q N -1.071 118.719 119.800 -0.016 0.000 2.119 172 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 172 Q C 2.187 178.188 176.000 0.001 0.000 0.972 172 Q CA 1.432 57.235 55.803 -0.000 0.000 0.847 172 Q CB -0.273 28.461 28.738 -0.006 0.000 0.903 172 Q HN 0.705 nan 8.270 nan 0.000 0.433 173 M N 0.529 120.107 119.600 -0.037 0.000 2.108 173 M HA -0.231 4.250 4.480 0.002 0.000 0.261 173 M C 1.919 178.181 176.300 -0.063 0.000 1.066 173 M CA 1.629 56.894 55.300 -0.058 0.000 1.107 173 M CB -0.210 32.324 32.600 -0.111 0.000 1.356 173 M HN 0.077 nan 8.290 nan 0.000 0.406 174 K N 0.025 120.398 120.400 -0.045 0.000 2.057 174 K HA -0.149 4.172 4.320 0.002 0.000 0.207 174 K C 1.511 178.204 176.600 0.154 0.000 1.049 174 K CA 1.344 57.642 56.287 0.020 0.000 0.931 174 K CB -0.199 32.354 32.500 0.088 0.000 0.714 174 K HN 0.296 nan 8.250 nan 0.000 0.440 175 D N 0.535 121.001 120.400 0.110 0.000 2.084 175 D HA -0.125 4.517 4.640 0.002 0.000 0.196 175 D C 2.026 178.426 176.300 0.166 0.000 0.985 175 D CA 1.010 55.090 54.000 0.133 0.000 0.826 175 D CB -0.427 40.423 40.800 0.084 0.000 0.978 175 D HN -0.089 nan 8.370 nan 0.000 0.456 176 V N 1.510 121.506 119.914 0.137 0.000 2.392 176 V HA -0.240 3.882 4.120 0.002 0.000 0.249 176 V C 2.499 178.697 176.094 0.173 0.000 1.059 176 V CA 1.797 64.212 62.300 0.192 0.000 1.051 176 V CB -0.895 31.028 31.823 0.168 0.000 0.658 176 V HN 0.183 nan 8.190 nan 0.000 0.455 177 A N 0.130 123.009 122.820 0.098 0.000 1.877 177 A HA -0.098 4.223 4.320 0.002 0.000 0.216 177 A C 2.475 180.209 177.584 0.249 0.000 1.186 177 A CA 2.113 54.188 52.037 0.064 0.000 0.620 177 A CB -0.904 17.955 19.000 -0.236 0.000 0.822 177 A HN 0.564 nan 8.150 nan 0.000 0.443 178 A N -1.130 121.911 122.820 0.368 0.000 1.873 178 A HA -0.200 4.121 4.320 0.002 0.000 0.218 178 A C 2.177 179.878 177.584 0.194 0.000 1.193 178 A CA 1.851 54.062 52.037 0.290 0.000 0.629 178 A CB -1.125 18.020 19.000 0.243 0.000 0.826 178 A HN 0.804 nan 8.150 nan 0.000 0.447 179 Y N -0.087 120.258 120.300 0.075 0.000 2.053 179 Y HA -0.255 4.296 4.550 0.002 0.000 0.277 179 Y C 2.089 177.966 175.900 -0.039 0.000 1.159 179 Y CA 1.947 60.055 58.100 0.012 0.000 1.125 179 Y CB -0.314 38.147 38.460 0.002 0.000 0.969 179 Y HN 0.210 nan 8.280 nan 0.000 0.492 180 L N 0.578 121.633 121.223 -0.280 0.000 2.042 180 L HA -0.240 4.102 4.340 0.002 0.000 0.210 180 L C 2.795 179.515 176.870 -0.251 0.000 1.076 180 L CA 2.301 56.899 54.840 -0.404 0.000 0.749 180 L CB -1.718 40.223 42.059 -0.196 0.000 0.893 180 L HN 0.543 nan 8.230 nan 0.000 0.432 181 S N -1.937 113.717 115.700 -0.077 0.000 2.515 181 S HA -0.075 4.396 4.470 0.002 0.000 0.231 181 S C 1.847 176.432 174.600 -0.025 0.000 0.987 181 S CA 0.744 58.943 58.200 -0.002 0.000 0.936 181 S CB -0.496 62.779 63.200 0.127 0.000 0.766 181 S HN 0.531 nan 8.310 nan 0.000 0.528 182 S N 0.202 115.847 115.700 -0.092 0.000 2.548 182 S HA 0.312 4.783 4.470 0.002 0.000 0.215 182 S C 0.508 175.022 174.600 -0.143 0.000 0.976 182 S CA -0.475 57.674 58.200 -0.086 0.000 0.908 182 S CB -0.422 62.744 63.200 -0.058 0.000 0.781 182 S HN 0.259 nan 8.310 nan 0.000 0.519 183 L N 0.000 121.083 121.223 -0.234 0.000 2.949 183 L HA 0.000 4.341 4.340 0.002 0.000 0.249 183 L CA 0.000 54.706 54.840 -0.224 0.000 0.813 183 L CB 0.000 41.852 42.059 -0.345 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502