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 3i1q_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.144 176.300 -0.259 0.000 0.893 12 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 12 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 13 K N -0.120 120.140 120.400 -0.234 0.000 3.765 13 K HA -0.357 3.963 4.320 0.000 0.000 0.216 13 K C -0.327 176.233 176.600 -0.067 0.000 0.731 13 K CA 2.654 58.853 56.287 -0.147 0.000 0.732 13 K CB -1.031 31.367 32.500 -0.170 0.000 0.745 13 K HN 0.868 nan 8.250 nan 0.000 0.814 14 Q N -1.661 118.120 119.800 -0.031 0.000 2.150 14 Q HA -0.082 4.258 4.340 0.000 0.000 0.295 14 Q C -0.164 175.877 176.000 0.069 0.000 1.014 14 Q CA 0.863 56.685 55.803 0.032 0.000 0.616 14 Q CB -0.962 27.776 28.738 0.000 0.000 0.797 14 Q HN 0.348 nan 8.270 nan 0.000 0.323 15 V N 1.757 121.743 119.914 0.120 0.000 3.455 15 V HA 0.166 4.286 4.120 0.000 0.000 0.250 15 V C 1.267 177.412 176.094 0.086 0.000 1.230 15 V CA 2.596 64.961 62.300 0.108 0.000 1.105 15 V CB 0.313 32.222 31.823 0.143 0.000 0.850 15 V HN 1.583 nan 8.190 nan 0.000 0.461 16 S N 0.862 116.618 115.700 0.093 0.000 1.811 16 S HA -0.251 4.219 4.470 0.000 0.000 0.234 16 S C -0.094 174.557 174.600 0.084 0.000 0.947 16 S CA 1.583 59.827 58.200 0.073 0.000 1.485 16 S CB -2.129 61.100 63.200 0.049 0.000 1.892 16 S HN 1.055 nan 8.310 nan 0.000 0.542 17 D N 1.527 121.976 120.400 0.080 0.000 2.686 17 D HA 0.756 5.396 4.640 0.000 0.000 0.249 17 D C 0.213 176.552 176.300 0.064 0.000 1.260 17 D CA 0.151 54.196 54.000 0.074 0.000 0.910 17 D CB 1.026 41.858 40.800 0.053 0.000 1.323 17 D HN 0.668 nan 8.370 nan 0.000 0.561 18 G N 0.013 108.849 108.800 0.060 0.000 3.257 18 G HA2 0.695 4.655 3.960 0.000 0.000 0.205 18 G HA3 0.695 4.655 3.960 0.000 0.000 0.205 18 G C -1.317 173.575 174.900 -0.013 0.000 1.234 18 G CA -0.920 44.198 45.100 0.029 0.000 0.918 18 G HN 0.443 nan 8.290 nan 0.000 0.602 19 V N 0.136 120.026 119.914 -0.040 0.000 2.733 19 V HA 0.644 4.764 4.120 0.000 0.000 0.306 19 V C -0.168 175.839 176.094 -0.145 0.000 1.084 19 V CA -0.720 61.517 62.300 -0.106 0.000 0.905 19 V CB 1.518 33.284 31.823 -0.094 0.000 1.010 19 V HN 1.162 nan 8.190 nan 0.000 0.424 20 A N 3.948 126.636 122.820 -0.220 0.000 2.279 20 A HA 0.600 4.920 4.320 0.000 0.000 0.306 20 A C -0.239 177.203 177.584 -0.238 0.000 1.300 20 A CA -0.270 51.647 52.037 -0.200 0.000 0.925 20 A CB -0.153 18.715 19.000 -0.219 0.000 1.152 20 A HN 0.852 nan 8.150 nan 0.000 0.544 21 H N 3.281 122.319 119.070 -0.052 0.000 2.556 21 H HA 0.408 4.964 4.556 0.000 0.000 0.310 21 H C -0.403 174.916 175.328 -0.015 0.000 1.057 21 H CA -0.048 55.982 56.048 -0.029 0.000 1.264 21 H CB 1.235 30.984 29.762 -0.022 0.000 1.404 21 H HN 0.706 nan 8.280 nan 0.000 0.462 22 I N 0.836 121.455 120.570 0.082 0.000 2.411 22 I HA 0.209 4.379 4.170 0.000 0.000 0.284 22 I C -0.270 175.890 176.117 0.071 0.000 1.012 22 I CA -0.961 60.370 61.300 0.052 0.000 1.119 22 I CB 1.360 39.353 38.000 -0.011 0.000 1.261 22 I HN 0.435 nan 8.210 nan 0.000 0.448 23 H N 6.268 125.329 119.070 -0.014 0.000 3.008 23 H HA 0.595 5.151 4.556 -0.000 0.000 0.268 23 H C -0.145 175.151 175.328 -0.053 0.000 1.323 23 H CA -0.378 55.647 56.048 -0.038 0.000 1.401 23 H CB 0.944 30.675 29.762 -0.051 0.000 1.556 23 H HN 0.795 nan 8.280 nan 0.000 0.502 24 A N 4.915 127.525 122.820 -0.350 0.000 3.015 24 A HA 0.316 4.636 4.320 0.000 0.000 0.293 24 A C 0.644 177.950 177.584 -0.464 0.000 1.572 24 A CA -0.086 51.758 52.037 -0.322 0.000 1.274 24 A CB -0.902 17.968 19.000 -0.217 0.000 1.156 24 A HN 0.793 nan 8.150 nan 0.000 0.562 25 S N 0.378 115.760 115.700 -0.530 0.000 2.626 25 S HA 0.442 4.912 4.470 0.000 0.000 0.257 25 S C 0.724 175.165 174.600 -0.265 0.000 1.288 25 S CA -0.019 57.939 58.200 -0.403 0.000 0.980 25 S CB 0.082 63.149 63.200 -0.222 0.000 0.975 25 S HN 0.416 nan 8.310 nan 0.000 0.577 26 F N 0.734 120.637 119.950 -0.078 0.000 2.367 26 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 26 F C 1.946 177.729 175.800 -0.028 0.000 1.094 26 F CA 0.769 58.742 58.000 -0.045 0.000 1.409 26 F CB -0.176 38.806 39.000 -0.030 0.000 1.064 26 F HN 0.513 nan 8.300 nan 0.000 0.528 27 N N -1.448 117.344 118.700 0.153 0.000 2.415 27 N HA 0.010 4.750 4.740 0.000 0.000 0.174 27 N C 0.146 175.699 175.510 0.072 0.000 1.048 27 N CA 0.230 53.342 53.050 0.104 0.000 0.895 27 N CB 0.245 38.787 38.487 0.092 0.000 1.036 27 N HN 0.032 nan 8.380 nan 0.000 0.449 28 N N -1.030 117.698 118.700 0.047 0.000 2.934 28 N HA 0.359 5.099 4.740 0.000 0.000 0.253 28 N C -1.783 173.728 175.510 0.001 0.000 1.466 28 N CA -0.130 52.948 53.050 0.047 0.000 0.858 28 N CB 1.801 40.333 38.487 0.074 0.000 1.459 28 N HN -0.198 nan 8.380 nan 0.000 0.532 29 T N 1.156 115.726 114.554 0.026 0.000 3.011 29 T HA 0.490 4.840 4.350 0.000 0.000 0.303 29 T C -0.658 174.079 174.700 0.061 0.000 0.997 29 T CA -0.433 61.669 62.100 0.003 0.000 1.007 29 T CB 0.750 69.606 68.868 -0.022 0.000 1.017 29 T HN 0.461 nan 8.240 nan 0.000 0.443 30 I N 0.770 121.394 120.570 0.091 0.000 2.404 30 I HA 0.837 5.007 4.170 0.000 0.000 0.293 30 I C -0.758 175.414 176.117 0.093 0.000 0.992 30 I CA -0.957 60.398 61.300 0.091 0.000 1.149 30 I CB 1.539 39.557 38.000 0.031 0.000 1.315 30 I HN 0.292 nan 8.210 nan 0.000 0.446 31 V N 5.204 125.185 119.914 0.112 0.000 2.357 31 V HA 0.549 4.669 4.120 0.000 0.000 0.284 31 V C 0.106 176.289 176.094 0.149 0.000 1.018 31 V CA -0.134 62.224 62.300 0.096 0.000 0.841 31 V CB 1.227 33.083 31.823 0.056 0.000 0.991 31 V HN 0.916 nan 8.190 nan 0.000 0.437 32 T N 6.306 120.939 114.554 0.132 0.000 2.824 32 T HA 0.596 4.946 4.350 0.000 0.000 0.282 32 T C -0.478 174.288 174.700 0.110 0.000 0.993 32 T CA -0.328 61.868 62.100 0.159 0.000 0.967 32 T CB 1.158 70.095 68.868 0.116 0.000 0.960 32 T HN 0.304 nan 8.240 nan 0.000 0.441 33 I N 3.029 123.633 120.570 0.056 0.000 2.354 33 I HA 0.474 4.644 4.170 0.000 0.000 0.292 33 I C 0.657 176.769 176.117 -0.008 0.000 0.989 33 I CA -0.443 60.853 61.300 -0.006 0.000 1.188 33 I CB 1.151 39.100 38.000 -0.084 0.000 1.342 33 I HN 0.562 nan 8.210 nan 0.000 0.457 34 T N 4.044 118.624 114.554 0.043 0.000 2.888 34 T HA 0.471 4.821 4.350 0.000 0.000 0.288 34 T C -0.753 173.965 174.700 0.030 0.000 1.063 34 T CA -0.571 61.551 62.100 0.037 0.000 1.010 34 T CB 1.656 70.581 68.868 0.095 0.000 1.214 34 T HN 0.682 nan 8.240 nan 0.000 0.533 35 D N 0.184 120.604 120.400 0.034 0.000 2.383 35 D HA 0.338 4.978 4.640 0.000 0.000 0.248 35 D C 1.248 177.579 176.300 0.052 0.000 1.170 35 D CA -0.647 53.380 54.000 0.045 0.000 0.977 35 D CB 0.753 41.586 40.800 0.055 0.000 1.120 35 D HN 0.478 nan 8.370 nan 0.000 0.481 36 R N -0.506 120.021 120.500 0.045 0.000 2.119 36 R HA -0.183 4.157 4.340 0.000 0.000 0.246 36 R C 1.920 178.247 176.300 0.045 0.000 1.146 36 R CA 1.466 57.590 56.100 0.040 0.000 0.962 36 R CB -0.284 30.035 30.300 0.033 0.000 0.863 36 R HN 0.529 nan 8.270 nan 0.000 0.442 37 Q N -0.445 119.380 119.800 0.042 0.000 2.311 37 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 37 Q C 0.657 176.680 176.000 0.038 0.000 0.954 37 Q CA 0.992 56.817 55.803 0.036 0.000 0.885 37 Q CB 0.341 29.097 28.738 0.031 0.000 0.963 37 Q HN 0.482 nan 8.270 nan 0.000 0.471 38 G N 2.070 110.899 108.800 0.047 0.000 3.110 38 G HA2 -0.164 3.796 3.960 0.000 0.000 0.506 38 G HA3 -0.164 3.796 3.960 0.000 0.000 0.506 38 G C -0.186 174.720 174.900 0.010 0.000 1.077 38 G CA -0.099 45.023 45.100 0.038 0.000 0.960 38 G HN 0.260 nan 8.290 nan 0.000 0.434 39 N N 0.278 118.985 118.700 0.012 0.000 2.036 39 N HA 0.454 5.194 4.740 0.000 0.000 0.224 39 N C 0.530 176.047 175.510 0.012 0.000 1.381 39 N CA 0.750 53.807 53.050 0.011 0.000 0.746 39 N CB 1.044 39.548 38.487 0.029 0.000 1.213 39 N HN 2.279 nan 8.380 nan 0.000 0.524 40 A N 0.604 123.425 122.820 0.002 0.000 2.435 40 A HA -0.158 4.162 4.320 0.000 0.000 0.686 40 A C 0.301 177.864 177.584 -0.035 0.000 0.138 40 A CA 0.370 52.409 52.037 0.004 0.000 0.025 40 A CB -1.268 17.750 19.000 0.029 0.000 3.974 40 A HN 0.219 nan 8.150 nan 0.000 0.548 41 L N 1.181 122.333 121.223 -0.118 0.000 2.854 41 L HA 0.601 4.941 4.340 0.000 0.000 0.249 41 L C 1.109 177.780 176.870 -0.333 0.000 1.091 41 L CA 0.428 55.036 54.840 -0.387 0.000 0.935 41 L CB 0.871 42.531 42.059 -0.665 0.000 1.367 41 L HN 1.902 nan 8.230 nan 0.000 0.524 42 G N -0.209 108.506 108.800 -0.142 0.000 2.429 42 G HA2 0.370 4.330 3.960 0.000 0.000 0.300 42 G HA3 0.370 4.330 3.960 0.000 0.000 0.300 42 G C -2.446 172.456 174.900 0.004 0.000 1.598 42 G CA -0.591 44.430 45.100 -0.131 0.000 0.863 42 G HN 0.092 nan 8.290 nan 0.000 0.614 43 W N -0.202 121.072 121.300 -0.043 0.000 3.062 43 W HA 0.843 5.503 4.660 0.000 0.000 0.336 43 W C -0.871 175.637 176.519 -0.020 0.000 1.224 43 W CA -1.338 55.988 57.345 -0.032 0.000 1.159 43 W CB 1.780 31.223 29.460 -0.028 0.000 1.454 43 W HN 1.584 nan 8.180 nan 0.000 0.569 44 A N 2.174 125.252 122.820 0.430 0.000 2.466 44 A HA 0.549 4.869 4.320 0.000 0.000 0.284 44 A C -0.446 177.344 177.584 0.343 0.000 1.049 44 A CA -0.403 51.825 52.037 0.320 0.000 0.760 44 A CB 0.916 19.956 19.000 0.066 0.000 1.274 44 A HN 0.702 nan 8.150 nan 0.000 0.412 45 T N 0.129 114.921 114.554 0.397 0.000 2.909 45 T HA 0.607 4.957 4.350 0.000 0.000 0.286 45 T C 1.375 176.176 174.700 0.168 0.000 1.002 45 T CA 0.158 62.392 62.100 0.224 0.000 1.074 45 T CB 1.629 70.594 68.868 0.163 0.000 0.984 45 T HN 1.595 nan 8.240 nan 0.000 0.495 46 A N 3.245 126.151 122.820 0.144 0.000 1.859 46 A HA 0.071 4.391 4.320 0.000 0.000 0.217 46 A C 2.456 180.188 177.584 0.246 0.000 1.198 46 A CA 2.140 54.286 52.037 0.182 0.000 0.629 46 A CB -1.743 17.337 19.000 0.135 0.000 0.830 46 A HN 1.153 nan 8.150 nan 0.000 0.446 47 G N -0.931 107.981 108.800 0.187 0.000 2.421 47 G HA2 0.014 3.974 3.960 0.000 0.000 0.216 47 G HA3 0.014 3.974 3.960 0.000 0.000 0.216 47 G C 1.575 176.539 174.900 0.107 0.000 1.171 47 G CA 1.285 46.492 45.100 0.179 0.000 0.775 47 G HN 0.869 nan 8.290 nan 0.000 0.543 48 G N 0.152 109.014 108.800 0.103 0.000 2.499 48 G HA2 -0.120 3.840 3.960 0.000 0.000 0.221 48 G HA3 -0.120 3.840 3.960 0.000 0.000 0.221 48 G C 1.443 176.342 174.900 -0.002 0.000 1.109 48 G CA 1.062 46.211 45.100 0.083 0.000 0.749 48 G HN 0.401 nan 8.290 nan 0.000 0.568 49 S N 0.736 116.408 115.700 -0.047 0.000 3.122 49 S HA 0.440 4.910 4.470 0.000 0.000 0.249 49 S C 1.434 175.687 174.600 -0.579 0.000 1.334 49 S CA 0.564 58.628 58.200 -0.226 0.000 1.251 49 S CB -0.598 62.503 63.200 -0.165 0.000 1.034 49 S HN 1.042 nan 8.310 nan 0.000 0.478 50 G N 2.400 110.988 108.800 -0.353 0.000 3.594 50 G HA2 -0.288 3.672 3.960 0.000 0.000 0.285 50 G HA3 -0.288 3.672 3.960 0.000 0.000 0.285 50 G C 0.090 174.853 174.900 -0.228 0.000 1.551 50 G CA -0.156 44.726 45.100 -0.363 0.000 1.061 50 G HN 0.692 nan 8.290 nan 0.000 0.624 51 F N 2.755 122.748 119.950 0.073 0.000 2.642 51 F HA 0.557 5.084 4.527 -0.000 0.000 0.371 51 F C 1.052 176.892 175.800 0.067 0.000 1.120 51 F CA -0.254 57.794 58.000 0.080 0.000 1.331 51 F CB 0.127 39.199 39.000 0.120 0.000 1.044 51 F HN 0.446 nan 8.300 nan 0.000 0.594 52 R N 1.609 122.280 120.500 0.285 0.000 2.888 52 R HA 0.673 5.013 4.340 0.000 0.000 0.264 52 R C 0.615 176.995 176.300 0.135 0.000 1.045 52 R CA -0.361 55.850 56.100 0.184 0.000 0.962 52 R CB 1.066 31.437 30.300 0.119 0.000 1.210 52 R HN 1.001 nan 8.270 nan 0.000 0.479 53 G N 0.505 109.364 108.800 0.099 0.000 2.556 53 G HA2 -0.385 3.575 3.960 0.000 0.000 0.283 53 G HA3 -0.385 3.575 3.960 0.000 0.000 0.283 53 G C 0.678 175.613 174.900 0.059 0.000 1.177 53 G CA 0.606 45.748 45.100 0.069 0.000 0.978 53 G HN 0.622 nan 8.290 nan 0.000 0.554 54 S N 0.610 116.335 115.700 0.042 0.000 2.547 54 S HA 0.017 4.487 4.470 0.000 0.000 0.235 54 S C 2.028 176.636 174.600 0.013 0.000 0.980 54 S CA 1.544 59.760 58.200 0.025 0.000 0.941 54 S CB -0.043 63.166 63.200 0.015 0.000 0.763 54 S HN 0.635 nan 8.310 nan 0.000 0.532 55 R N 2.255 122.775 120.500 0.034 0.000 2.055 55 R HA 0.009 4.349 4.340 0.000 0.000 0.226 55 R C 2.428 178.687 176.300 -0.068 0.000 1.135 55 R CA 1.601 57.704 56.100 0.006 0.000 0.959 55 R CB -0.455 29.920 30.300 0.125 0.000 0.854 55 R HN 0.721 nan 8.270 nan 0.000 0.431 56 K N 0.346 120.785 120.400 0.065 0.000 2.211 56 K HA 0.030 4.350 4.320 0.000 0.000 0.203 56 K C 1.417 178.030 176.600 0.022 0.000 1.050 56 K CA 1.565 57.909 56.287 0.095 0.000 0.945 56 K CB -0.110 32.508 32.500 0.197 0.000 0.732 56 K HN -0.159 nan 8.250 nan 0.000 0.451 57 S N 1.389 117.104 115.700 0.025 0.000 2.803 57 S HA -0.033 4.437 4.470 0.000 0.000 0.226 57 S C 0.333 174.941 174.600 0.013 0.000 0.962 57 S CA 0.615 58.834 58.200 0.033 0.000 0.968 57 S CB -0.560 62.667 63.200 0.046 0.000 0.786 57 S HN 0.635 nan 8.310 nan 0.000 0.527 58 T N -1.150 113.389 114.554 -0.026 0.000 2.940 58 T HA 0.416 4.766 4.350 0.000 0.000 0.288 58 T C -2.137 172.554 174.700 -0.015 0.000 1.033 58 T CA -2.126 59.962 62.100 -0.021 0.000 1.033 58 T CB 1.940 70.786 68.868 -0.038 0.000 1.079 58 T HN -0.179 nan 8.240 nan 0.000 0.496 59 P HA -0.078 nan 4.420 nan 0.000 0.217 59 P C 1.442 178.758 177.300 0.027 0.000 1.150 59 P CA 0.819 63.929 63.100 0.015 0.000 0.832 59 P CB -0.139 31.579 31.700 0.029 0.000 0.787 60 F N 1.834 121.727 119.950 -0.096 0.000 2.095 60 F HA -0.176 4.351 4.527 0.000 0.000 0.298 60 F C 2.313 178.034 175.800 -0.131 0.000 1.104 60 F CA 1.876 59.814 58.000 -0.104 0.000 1.232 60 F CB -1.018 37.899 39.000 -0.138 0.000 0.987 60 F HN -0.076 nan 8.300 nan 0.000 0.475 61 A N 0.597 123.227 122.820 -0.316 0.000 1.917 61 A HA -0.139 4.181 4.320 0.000 0.000 0.219 61 A C 2.351 179.886 177.584 -0.082 0.000 1.182 61 A CA 2.039 53.824 52.037 -0.421 0.000 0.633 61 A CB -1.650 17.133 19.000 -0.361 0.000 0.819 61 A HN 0.578 nan 8.150 nan 0.000 0.448 62 A N -1.043 121.734 122.820 -0.073 0.000 2.167 62 A HA -0.034 4.286 4.320 0.000 0.000 0.214 62 A C 2.054 179.608 177.584 -0.050 0.000 1.151 62 A CA 1.461 53.483 52.037 -0.026 0.000 0.735 62 A CB -0.400 18.586 19.000 -0.025 0.000 0.802 62 A HN 0.735 nan 8.150 nan 0.000 0.467 63 Q N 0.073 119.804 119.800 -0.114 0.000 2.096 63 Q HA -0.076 4.264 4.340 0.000 0.000 0.197 63 Q C 1.850 177.781 176.000 -0.115 0.000 0.964 63 Q CA 1.831 57.569 55.803 -0.110 0.000 0.838 63 Q CB -0.256 28.410 28.738 -0.121 0.000 0.906 63 Q HN 0.616 nan 8.270 nan 0.000 0.444 64 V N -1.136 118.669 119.914 -0.181 0.000 2.871 64 V HA 0.150 4.270 4.120 0.000 0.000 0.256 64 V C 1.869 177.950 176.094 -0.020 0.000 1.082 64 V CA 1.469 63.706 62.300 -0.106 0.000 1.105 64 V CB -0.381 31.379 31.823 -0.105 0.000 0.713 64 V HN 0.381 nan 8.190 nan 0.000 0.473 65 A N 0.136 122.967 122.820 0.019 0.000 2.072 65 A HA 0.462 4.782 4.320 0.000 0.000 0.216 65 A C 2.343 179.944 177.584 0.029 0.000 1.156 65 A CA 1.295 53.359 52.037 0.044 0.000 0.701 65 A CB -0.574 18.480 19.000 0.091 0.000 0.816 65 A HN 0.943 nan 8.150 nan 0.000 0.458 66 A N -0.138 122.685 122.820 0.004 0.000 2.016 66 A HA 0.014 4.334 4.320 0.000 0.000 0.217 66 A C 1.829 179.417 177.584 0.006 0.000 1.162 66 A CA 1.243 53.276 52.037 -0.005 0.000 0.662 66 A CB -0.208 18.779 19.000 -0.022 0.000 0.812 66 A HN 0.589 nan 8.150 nan 0.000 0.450 67 E N -0.211 119.993 120.200 0.007 0.000 2.021 67 E HA -0.075 4.275 4.350 0.000 0.000 0.189 67 E C 2.193 178.808 176.600 0.024 0.000 0.980 67 E CA 0.626 57.042 56.400 0.026 0.000 0.803 67 E CB -0.172 29.535 29.700 0.012 0.000 0.766 67 E HN 0.453 nan 8.360 nan 0.000 0.449 68 R N 0.370 120.871 120.500 0.001 0.000 2.159 68 R HA -0.117 4.223 4.340 0.000 0.000 0.237 68 R C 2.463 178.751 176.300 -0.019 0.000 1.131 68 R CA 0.939 57.030 56.100 -0.015 0.000 0.982 68 R CB -0.591 29.688 30.300 -0.035 0.000 0.868 68 R HN 0.274 nan 8.270 nan 0.000 0.453 69 C N 0.473 119.772 119.300 -0.002 0.000 2.450 69 C HA 0.080 4.540 4.460 0.000 0.000 0.279 69 C C 2.797 177.796 174.990 0.015 0.000 1.335 69 C CA 0.719 59.734 59.018 -0.006 0.000 1.749 69 C CB -0.805 26.946 27.740 0.018 0.000 1.963 69 C HN 0.559 nan 8.230 nan 0.000 0.501 70 A N -0.478 122.379 122.820 0.062 0.000 2.119 70 A HA 0.001 4.321 4.320 0.000 0.000 0.217 70 A C 1.051 178.712 177.584 0.129 0.000 1.153 70 A CA 1.077 53.222 52.037 0.179 0.000 0.692 70 A CB -0.466 18.709 19.000 0.292 0.000 0.799 70 A HN 0.760 nan 8.150 nan 0.000 0.458 71 D N -1.108 119.324 120.400 0.054 0.000 2.264 71 D HA 0.381 5.021 4.640 0.000 0.000 0.249 71 D C 0.680 176.980 176.300 0.000 0.000 1.070 71 D CA 0.523 54.537 54.000 0.023 0.000 0.912 71 D CB 1.068 41.868 40.800 -0.000 0.000 1.193 71 D HN 0.641 nan 8.370 nan 0.000 0.427 72 A N 1.969 124.794 122.820 0.007 0.000 2.832 72 A HA -0.205 4.115 4.320 0.000 0.000 0.280 72 A C 0.984 178.586 177.584 0.031 0.000 1.464 72 A CA 1.619 53.659 52.037 0.006 0.000 0.804 72 A CB -2.209 16.761 19.000 -0.050 0.000 1.020 72 A HN 1.033 nan 8.150 nan 0.000 0.563 73 V N -5.032 114.922 119.914 0.068 0.000 3.245 73 V HA 0.345 4.465 4.120 0.000 0.000 0.246 73 V C 1.465 177.665 176.094 0.176 0.000 1.487 73 V CA 1.262 63.607 62.300 0.075 0.000 1.154 73 V CB -0.397 31.429 31.823 0.004 0.000 0.971 73 V HN 0.381 nan 8.190 nan 0.000 0.443 74 K N 0.732 121.222 120.400 0.151 0.000 2.585 74 K HA -0.069 4.251 4.320 0.000 0.000 0.194 74 K C 1.787 178.464 176.600 0.129 0.000 1.037 74 K CA 1.019 57.379 56.287 0.121 0.000 0.964 74 K CB 0.015 32.532 32.500 0.028 0.000 0.787 74 K HN 0.559 nan 8.250 nan 0.000 0.488 75 E N -0.148 120.163 120.200 0.185 0.000 2.153 75 E HA -0.182 4.168 4.350 0.000 0.000 0.194 75 E C 0.552 177.228 176.600 0.127 0.000 0.988 75 E CA 1.085 57.568 56.400 0.138 0.000 0.811 75 E CB -0.063 29.719 29.700 0.136 0.000 0.746 75 E HN 0.434 nan 8.360 nan 0.000 0.466 76 Y N 0.579 120.893 120.300 0.023 0.000 2.547 76 Y HA 0.269 4.819 4.550 0.000 0.000 0.325 76 Y C 1.200 177.118 175.900 0.030 0.000 1.165 76 Y CA -0.170 57.947 58.100 0.028 0.000 1.300 76 Y CB -0.454 38.030 38.460 0.040 0.000 1.126 76 Y HN -0.056 nan 8.280 nan 0.000 0.513 77 G N 2.173 111.059 108.800 0.143 0.000 2.196 77 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 77 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 77 G C 0.207 175.159 174.900 0.088 0.000 0.832 77 G CA 0.586 45.731 45.100 0.075 0.000 1.246 77 G HN 0.605 nan 8.290 nan 0.000 0.383 78 I N -2.669 117.964 120.570 0.106 0.000 2.676 78 I HA 0.875 5.045 4.170 0.000 0.000 0.309 78 I C 0.512 176.657 176.117 0.047 0.000 0.990 78 I CA -1.327 60.056 61.300 0.139 0.000 1.168 78 I CB 1.928 40.096 38.000 0.281 0.000 1.343 78 I HN 0.074 nan 8.210 nan 0.000 0.482 79 K N 1.581 122.038 120.400 0.094 0.000 2.868 79 K HA 0.147 4.467 4.320 0.000 0.000 0.217 79 K C -0.412 176.283 176.600 0.159 0.000 1.712 79 K CA -0.064 56.240 56.287 0.029 0.000 1.134 79 K CB 0.072 32.571 32.500 -0.002 0.000 2.040 79 K HN 0.816 nan 8.250 nan 0.000 0.487 80 N N 3.653 122.429 118.700 0.128 0.000 2.457 80 N HA 0.265 5.005 4.740 0.000 0.000 0.250 80 N C -0.606 174.969 175.510 0.109 0.000 0.982 80 N CA -0.440 52.680 53.050 0.117 0.000 0.941 80 N CB 1.021 39.546 38.487 0.065 0.000 1.120 80 N HN 0.301 nan 8.380 nan 0.000 0.505 81 L N -0.978 120.305 121.223 0.101 0.000 2.388 81 L HA 0.675 5.015 4.340 0.000 0.000 0.264 81 L C -0.496 176.358 176.870 -0.027 0.000 0.998 81 L CA -0.992 53.862 54.840 0.024 0.000 0.817 81 L CB 2.400 44.446 42.059 -0.022 0.000 1.338 81 L HN 0.321 nan 8.230 nan 0.000 0.414 82 E N 2.598 122.767 120.200 -0.052 0.000 2.174 82 E HA 0.379 4.729 4.350 0.000 0.000 0.282 82 E C -0.734 175.789 176.600 -0.129 0.000 0.992 82 E CA -0.746 55.611 56.400 -0.071 0.000 0.803 82 E CB 2.408 32.075 29.700 -0.055 0.000 1.090 82 E HN 0.478 nan 8.360 nan 0.000 0.396 83 V N 4.338 124.179 119.914 -0.122 0.000 2.614 83 V HA 0.181 4.301 4.120 0.000 0.000 0.291 83 V C 0.456 176.447 176.094 -0.172 0.000 1.049 83 V CA 0.033 62.241 62.300 -0.152 0.000 1.038 83 V CB 0.485 32.242 31.823 -0.109 0.000 0.980 83 V HN 0.700 nan 8.190 nan 0.000 0.481 84 M N 5.477 124.929 119.600 -0.245 0.000 2.022 84 M HA 0.426 4.906 4.480 0.000 0.000 0.298 84 M C -1.022 175.207 176.300 -0.118 0.000 0.909 84 M CA -0.421 54.748 55.300 -0.219 0.000 0.914 84 M CB 1.722 34.083 32.600 -0.399 0.000 1.486 84 M HN 0.352 nan 8.290 nan 0.000 0.415 85 V N 2.614 122.488 119.914 -0.067 0.000 2.743 85 V HA 0.557 4.677 4.120 0.000 0.000 0.301 85 V C -0.046 176.035 176.094 -0.021 0.000 1.057 85 V CA -0.607 61.666 62.300 -0.044 0.000 1.006 85 V CB 1.859 33.650 31.823 -0.054 0.000 1.024 85 V HN 0.734 nan 8.190 nan 0.000 0.473 86 K N 1.461 121.844 120.400 -0.028 0.000 2.565 86 K HA 0.569 4.889 4.320 0.000 0.000 0.251 86 K C -0.296 176.240 176.600 -0.106 0.000 0.956 86 K CA 0.236 56.506 56.287 -0.028 0.000 0.809 86 K CB 1.783 34.309 32.500 0.042 0.000 1.267 86 K HN 1.317 nan 8.250 nan 0.000 0.438 87 G N 3.931 112.655 108.800 -0.126 0.000 2.733 87 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 87 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 87 G C -2.893 171.836 174.900 -0.284 0.000 1.373 87 G CA -0.818 44.150 45.100 -0.220 0.000 0.838 87 G HN 0.403 nan 8.290 nan 0.000 0.588 88 P HA 0.638 nan 4.420 nan 0.000 0.312 88 P C 1.016 177.936 177.300 -0.633 0.000 1.308 88 P CA 1.189 63.997 63.100 -0.487 0.000 0.743 88 P CB 0.503 31.853 31.700 -0.583 0.000 1.364 89 G N -0.957 107.553 108.800 -0.484 0.000 2.782 89 G HA2 -0.103 3.857 3.960 0.000 0.000 0.228 89 G HA3 -0.103 3.857 3.960 0.000 0.000 0.228 89 G C -2.704 172.125 174.900 -0.119 0.000 1.372 89 G CA -0.450 44.508 45.100 -0.237 0.000 0.862 89 G HN 0.628 nan 8.290 nan 0.000 0.547 90 P HA 0.332 nan 4.420 nan 0.000 0.273 90 P C 1.225 178.488 177.300 -0.062 0.000 1.258 90 P CA 1.698 64.779 63.100 -0.032 0.000 0.802 90 P CB -0.135 31.562 31.700 -0.006 0.000 1.040 91 G N -0.127 108.646 108.800 -0.045 0.000 2.166 91 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 91 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 91 G C 1.145 176.007 174.900 -0.063 0.000 0.986 91 G CA 0.802 45.873 45.100 -0.049 0.000 0.683 91 G HN 0.736 nan 8.290 nan 0.000 0.527 92 R N -0.023 120.435 120.500 -0.069 0.000 2.112 92 R HA 0.256 4.596 4.340 0.000 0.000 0.216 92 R C 2.073 178.342 176.300 -0.052 0.000 1.080 92 R CA 1.511 57.566 56.100 -0.074 0.000 0.996 92 R CB -0.069 30.177 30.300 -0.089 0.000 0.902 92 R HN 0.497 nan 8.270 nan 0.000 0.449 93 E N -0.815 119.361 120.200 -0.039 0.000 2.288 93 E HA 0.004 4.354 4.350 0.000 0.000 0.200 93 E C 1.539 178.127 176.600 -0.020 0.000 0.880 93 E CA 0.410 56.794 56.400 -0.027 0.000 0.971 93 E CB 0.260 29.949 29.700 -0.019 0.000 0.954 93 E HN 0.198 nan 8.360 nan 0.000 0.489 94 S N -0.058 115.632 115.700 -0.015 0.000 2.440 94 S HA -0.199 4.271 4.470 0.000 0.000 0.240 94 S C 2.014 176.605 174.600 -0.016 0.000 1.014 94 S CA 2.011 60.208 58.200 -0.007 0.000 0.980 94 S CB -0.585 62.615 63.200 0.001 0.000 0.775 94 S HN 0.422 nan 8.310 nan 0.000 0.499 95 T N 1.944 116.481 114.554 -0.027 0.000 2.674 95 T HA -0.104 4.246 4.350 0.000 0.000 0.265 95 T C 1.792 176.472 174.700 -0.033 0.000 1.039 95 T CA 1.609 63.689 62.100 -0.034 0.000 1.150 95 T CB -0.718 68.125 68.868 -0.041 0.000 0.864 95 T HN 0.689 nan 8.240 nan 0.000 0.427 96 I N -0.559 119.991 120.570 -0.034 0.000 2.567 96 I HA -0.067 4.103 4.170 0.000 0.000 0.257 96 I C 2.430 178.542 176.117 -0.008 0.000 1.184 96 I CA 0.903 62.184 61.300 -0.031 0.000 1.451 96 I CB -0.306 37.676 38.000 -0.030 0.000 1.089 96 I HN 0.038 nan 8.210 nan 0.000 0.441 97 R N 2.555 123.054 120.500 -0.001 0.000 2.109 97 R HA -0.050 4.290 4.340 0.000 0.000 0.227 97 R C 2.167 178.482 176.300 0.025 0.000 1.132 97 R CA 1.886 57.995 56.100 0.014 0.000 0.907 97 R CB -1.444 28.866 30.300 0.017 0.000 0.825 97 R HN 0.516 nan 8.270 nan 0.000 0.432 98 A N 0.651 123.483 122.820 0.020 0.000 2.236 98 A HA 0.060 4.380 4.320 0.000 0.000 0.214 98 A C 1.625 179.241 177.584 0.053 0.000 1.287 98 A CA 0.419 52.477 52.037 0.034 0.000 0.909 98 A CB -0.323 18.687 19.000 0.017 0.000 0.839 98 A HN 0.204 nan 8.150 nan 0.000 0.486 99 L N -1.262 119.989 121.223 0.046 0.000 2.586 99 L HA 0.163 4.503 4.340 0.000 0.000 0.204 99 L C 2.010 178.963 176.870 0.138 0.000 1.053 99 L CA 1.001 55.874 54.840 0.056 0.000 0.856 99 L CB -0.434 41.581 42.059 -0.073 0.000 1.192 99 L HN 0.502 nan 8.230 nan 0.000 0.484 100 N N 1.189 119.935 118.700 0.077 0.000 2.007 100 N HA -0.174 4.566 4.740 0.000 0.000 0.197 100 N C 0.848 176.419 175.510 0.101 0.000 1.050 100 N CA 1.672 54.773 53.050 0.085 0.000 0.856 100 N CB -0.052 38.462 38.487 0.044 0.000 1.050 100 N HN 0.294 nan 8.380 nan 0.000 0.423 101 A N -0.587 122.279 122.820 0.075 0.000 3.168 101 A HA 0.594 4.914 4.320 0.000 0.000 0.260 101 A C 0.637 178.266 177.584 0.075 0.000 1.598 101 A CA 0.268 52.342 52.037 0.062 0.000 1.285 101 A CB -0.422 18.604 19.000 0.043 0.000 1.149 101 A HN 0.569 nan 8.150 nan 0.000 0.630 102 A N -0.548 122.340 122.820 0.113 0.000 2.480 102 A HA 0.544 4.864 4.320 0.000 0.000 0.191 102 A C 1.105 178.712 177.584 0.039 0.000 1.503 102 A CA 0.788 52.899 52.037 0.123 0.000 1.110 102 A CB 0.145 19.276 19.000 0.219 0.000 1.401 102 A HN 1.953 nan 8.150 nan 0.000 0.533 103 G N -0.810 107.971 108.800 -0.031 0.000 2.263 103 G HA2 0.132 4.092 3.960 0.000 0.000 0.207 103 G HA3 0.132 4.092 3.960 0.000 0.000 0.207 103 G C -0.665 173.835 174.900 -0.667 0.000 1.072 103 G CA -0.318 44.592 45.100 -0.318 0.000 0.800 103 G HN 0.409 nan 8.290 nan 0.000 0.491 104 F N -0.034 119.916 119.950 0.000 0.000 2.585 104 F HA 0.544 5.071 4.527 0.000 0.000 0.319 104 F C 0.337 176.136 175.800 -0.002 0.000 1.165 104 F CA -0.952 57.047 58.000 -0.001 0.000 0.949 104 F CB 1.946 40.944 39.000 -0.005 0.000 1.218 104 F HN 0.032 nan 8.300 nan 0.000 0.453 105 R N 4.789 125.378 120.500 0.148 0.000 2.419 105 R HA 0.278 4.618 4.340 0.000 0.000 0.305 105 R C -0.102 176.256 176.300 0.096 0.000 1.242 105 R CA -0.394 55.760 56.100 0.091 0.000 1.105 105 R CB 0.119 30.449 30.300 0.051 0.000 1.116 105 R HN 0.744 nan 8.270 nan 0.000 0.523 106 I N 5.244 125.863 120.570 0.082 0.000 2.742 106 I HA -0.079 4.091 4.170 0.000 0.000 0.287 106 I C 0.262 176.395 176.117 0.027 0.000 1.186 106 I CA 1.033 62.361 61.300 0.046 0.000 1.417 106 I CB 1.013 39.027 38.000 0.024 0.000 1.377 106 I HN 0.695 nan 8.210 nan 0.000 0.556 107 T N 7.834 122.398 114.554 0.018 0.000 2.697 107 T HA 0.043 4.393 4.350 0.000 0.000 0.244 107 T C 0.337 175.036 174.700 -0.002 0.000 1.090 107 T CA 0.679 62.785 62.100 0.010 0.000 1.255 107 T CB -0.165 68.709 68.868 0.009 0.000 0.931 107 T HN 0.727 nan 8.240 nan 0.000 0.406 108 N N 0.101 118.793 118.700 -0.013 0.000 2.295 108 N HA 0.575 5.315 4.740 0.000 0.000 0.293 108 N C -1.462 174.027 175.510 -0.036 0.000 1.040 108 N CA -0.462 52.576 53.050 -0.020 0.000 0.840 108 N CB 2.266 40.743 38.487 -0.016 0.000 1.468 108 N HN 0.215 nan 8.380 nan 0.000 0.478 109 I N 1.106 121.656 120.570 -0.034 0.000 2.562 109 I HA 0.523 4.693 4.170 0.000 0.000 0.301 109 I C 0.306 176.399 176.117 -0.040 0.000 1.003 109 I CA -0.508 60.765 61.300 -0.046 0.000 1.127 109 I CB 1.889 39.864 38.000 -0.041 0.000 1.304 109 I HN 0.658 nan 8.210 nan 0.000 0.446 110 T N -0.317 114.208 114.554 -0.049 0.000 2.654 110 T HA 0.458 4.808 4.350 0.000 0.000 0.289 110 T C -1.423 173.255 174.700 -0.037 0.000 1.062 110 T CA -0.794 61.285 62.100 -0.036 0.000 1.041 110 T CB 2.400 71.249 68.868 -0.032 0.000 1.417 110 T HN 0.638 nan 8.240 nan 0.000 0.510 111 D N 0.090 120.475 120.400 -0.025 0.000 2.990 111 D HA 0.365 5.005 4.640 0.000 0.000 0.227 111 D C -0.511 175.783 176.300 -0.009 0.000 1.249 111 D CA -0.636 53.351 54.000 -0.022 0.000 0.891 111 D CB 2.418 43.203 40.800 -0.025 0.000 1.647 111 D HN 0.720 nan 8.370 nan 0.000 0.530 112 V N 0.942 120.855 119.914 -0.002 0.000 2.838 112 V HA 0.301 4.421 4.120 0.000 0.000 0.363 112 V C 0.637 176.736 176.094 0.009 0.000 1.324 112 V CA -0.245 62.062 62.300 0.012 0.000 1.220 112 V CB -0.381 31.461 31.823 0.032 0.000 1.328 112 V HN 0.599 nan 8.190 nan 0.000 0.595 113 T N 0.254 114.805 114.554 -0.004 0.000 2.829 113 T HA 0.343 4.693 4.350 0.000 0.000 0.293 113 T C -2.141 172.558 174.700 -0.001 0.000 0.970 113 T CA -0.795 61.299 62.100 -0.010 0.000 1.168 113 T CB 0.275 69.127 68.868 -0.027 0.000 0.911 113 T HN 0.419 nan 8.240 nan 0.000 0.535 114 P HA 0.190 nan 4.420 nan 0.000 0.260 114 P C -0.558 176.737 177.300 -0.008 0.000 1.207 114 P CA -0.164 62.931 63.100 -0.008 0.000 0.780 114 P CB 0.058 31.753 31.700 -0.008 0.000 0.789 115 I N 6.295 126.861 120.570 -0.007 0.000 2.503 115 I HA 0.201 4.371 4.170 0.000 0.000 0.277 115 I C -1.680 174.419 176.117 -0.031 0.000 1.078 115 I CA -2.435 58.873 61.300 0.013 0.000 1.184 115 I CB 0.594 38.628 38.000 0.057 0.000 1.353 115 I HN 0.174 nan 8.210 nan 0.000 0.490 116 P HA 0.067 nan 4.420 nan 0.000 0.269 116 P C -0.318 176.960 177.300 -0.037 0.000 1.217 116 P CA 0.055 63.058 63.100 -0.161 0.000 0.783 116 P CB 0.620 32.276 31.700 -0.073 0.000 0.898 117 H N 0.675 119.748 119.070 0.004 0.000 2.557 117 H HA 0.239 4.795 4.556 -0.000 0.000 0.236 117 H C 0.114 175.444 175.328 0.004 0.000 1.676 117 H CA -0.760 55.290 56.048 0.004 0.000 1.197 117 H CB -1.540 28.224 29.762 0.003 0.000 1.604 117 H HN 0.519 nan 8.280 nan 0.000 0.509 118 N N 0.457 119.214 118.700 0.095 0.000 2.456 118 N HA -0.187 4.553 4.740 0.000 0.000 0.297 118 N C 0.508 176.041 175.510 0.039 0.000 1.441 118 N CA 0.548 53.630 53.050 0.053 0.000 0.649 118 N CB 0.030 38.546 38.487 0.049 0.000 0.983 118 N HN 0.775 nan 8.380 nan 0.000 0.488 119 G N 0.953 109.764 108.800 0.019 0.000 2.938 119 G HA2 0.078 4.038 3.960 0.000 0.000 0.144 119 G HA3 0.078 4.038 3.960 0.000 0.000 0.144 119 G C -0.230 174.673 174.900 0.005 0.000 1.366 119 G CA 0.049 45.155 45.100 0.010 0.000 0.852 119 G HN 0.611 nan 8.290 nan 0.000 0.638 120 C N 2.767 122.066 119.300 -0.001 0.000 2.627 120 C HA 0.554 5.014 4.460 0.000 0.000 0.404 120 C C 1.155 176.147 174.990 0.004 0.000 1.340 120 C CA -0.604 58.414 59.018 -0.001 0.000 1.758 120 C CB -0.586 27.151 27.740 -0.005 0.000 2.501 120 C HN 0.541 nan 8.230 nan 0.000 0.588 121 R N 5.793 126.295 120.500 0.004 0.000 2.538 121 R HA 0.143 4.483 4.340 0.000 0.000 0.282 121 R C -1.963 174.341 176.300 0.007 0.000 1.009 121 R CA -0.361 55.743 56.100 0.006 0.000 1.063 121 R CB 0.301 30.604 30.300 0.004 0.000 0.945 121 R HN 0.562 nan 8.270 nan 0.000 0.414 122 P HA 0.210 nan 4.420 nan 0.000 0.286 122 P C -2.490 174.814 177.300 0.007 0.000 1.269 122 P CA -1.400 61.706 63.100 0.011 0.000 0.787 122 P CB 0.746 32.454 31.700 0.014 0.000 0.920 123 P HA -0.045 nan 4.420 nan 0.000 0.258 123 P C 1.053 178.353 177.300 0.001 0.000 1.172 123 P CA 0.117 63.220 63.100 0.004 0.000 0.762 123 P CB 0.905 32.608 31.700 0.005 0.000 0.764 124 K N 3.483 123.883 120.400 -0.000 0.000 1.991 124 K HA -0.143 4.177 4.320 0.000 0.000 0.212 124 K C 1.215 177.812 176.600 -0.005 0.000 1.049 124 K CA 1.355 57.640 56.287 -0.002 0.000 0.932 124 K CB -0.234 32.265 32.500 -0.002 0.000 0.717 124 K HN 0.569 nan 8.250 nan 0.000 0.441 125 K N 0.899 121.296 120.400 -0.006 0.000 2.186 125 K HA -0.172 4.148 4.320 0.000 0.000 0.250 125 K C -0.020 176.572 176.600 -0.013 0.000 1.044 125 K CA 0.648 56.930 56.287 -0.008 0.000 0.795 125 K CB 0.115 32.611 32.500 -0.007 0.000 1.052 125 K HN 0.234 nan 8.250 nan 0.000 0.535 126 R N -1.267 119.224 120.500 -0.016 0.000 3.220 126 R HA -0.075 4.265 4.340 0.000 0.000 0.440 126 R C -0.825 175.462 176.300 -0.021 0.000 0.998 126 R CA 0.156 56.242 56.100 -0.022 0.000 0.951 126 R CB -1.712 28.570 30.300 -0.030 0.000 1.793 126 R HN 0.676 nan 8.270 nan 0.000 0.474 127 R N 1.205 121.696 120.500 -0.016 0.000 2.387 127 R HA 0.265 4.605 4.340 0.000 0.000 0.321 127 R C 0.549 176.840 176.300 -0.015 0.000 1.174 127 R CA 0.169 56.260 56.100 -0.015 0.000 1.002 127 R CB 0.336 30.630 30.300 -0.011 0.000 1.028 127 R HN 0.184 nan 8.270 nan 0.000 0.482 128 V N 0.000 119.903 119.914 -0.018 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 128 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556