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 3i21_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 0.000 176.340 176.300 0.067 0.000 0.893 12 R CA 0.000 56.262 56.100 0.270 0.000 0.921 12 R CB 0.000 30.394 30.300 0.157 0.000 0.687 13 K N 0.957 121.306 120.400 -0.085 0.000 2.286 13 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 13 K C -0.166 176.390 176.600 -0.074 0.000 1.045 13 K CA 0.899 57.127 56.287 -0.099 0.000 0.935 13 K CB -0.047 32.357 32.500 -0.161 0.000 0.737 13 K HN 0.198 nan 8.250 nan 0.000 0.460 14 Q N 0.004 119.769 119.800 -0.059 0.000 2.436 14 Q HA -0.190 4.150 4.340 -0.000 0.000 0.362 14 Q C 0.623 176.598 176.000 -0.041 0.000 1.423 14 Q CA -0.057 55.744 55.803 -0.004 0.000 1.014 14 Q CB -1.237 27.512 28.738 0.019 0.000 1.177 14 Q HN 0.138 nan 8.270 nan 0.000 0.324 15 V N -0.068 119.806 119.914 -0.067 0.000 2.252 15 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 15 V C 1.566 177.639 176.094 -0.036 0.000 1.056 15 V CA 2.322 64.588 62.300 -0.057 0.000 1.022 15 V CB -0.451 31.338 31.823 -0.056 0.000 0.641 15 V HN 0.925 nan 8.190 nan 0.000 0.445 16 S N -2.260 113.420 115.700 -0.033 0.000 1.860 16 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 16 S C 0.283 174.857 174.600 -0.043 0.000 1.007 16 S CA 1.206 59.382 58.200 -0.041 0.000 1.412 16 S CB -0.757 62.423 63.200 -0.033 0.000 1.757 16 S HN 0.684 nan 8.310 nan 0.000 0.547 17 D N 1.041 121.423 120.400 -0.030 0.000 2.378 17 D HA 0.585 5.225 4.640 -0.000 0.000 0.265 17 D C 0.241 176.536 176.300 -0.008 0.000 1.229 17 D CA 0.645 54.633 54.000 -0.020 0.000 0.914 17 D CB 0.763 41.553 40.800 -0.016 0.000 1.140 17 D HN 0.416 nan 8.370 nan 0.000 0.516 18 G N -0.146 108.655 108.800 0.001 0.000 2.671 18 G HA2 0.641 4.601 3.960 -0.000 0.000 0.275 18 G HA3 0.641 4.601 3.960 -0.000 0.000 0.275 18 G C -0.673 174.244 174.900 0.028 0.000 1.368 18 G CA -0.438 44.676 45.100 0.024 0.000 1.044 18 G HN 0.216 nan 8.290 nan 0.000 0.543 19 V N -0.298 119.640 119.914 0.041 0.000 2.656 19 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 19 V C -0.020 176.081 176.094 0.013 0.000 1.051 19 V CA -0.779 61.516 62.300 -0.008 0.000 0.893 19 V CB 1.699 33.493 31.823 -0.049 0.000 0.999 19 V HN 1.066 nan 8.190 nan 0.000 0.426 20 A N 3.227 126.025 122.820 -0.036 0.000 2.444 20 A HA 0.542 4.862 4.320 -0.000 0.000 0.332 20 A C -0.293 177.260 177.584 -0.053 0.000 1.430 20 A CA -0.377 51.665 52.037 0.008 0.000 0.975 20 A CB -0.276 18.739 19.000 0.025 0.000 1.147 20 A HN 0.846 nan 8.150 nan 0.000 0.524 21 H N 2.464 121.575 119.070 0.068 0.000 2.652 21 H HA 0.336 4.892 4.556 -0.000 0.000 0.298 21 H C -0.945 174.419 175.328 0.062 0.000 1.076 21 H CA 0.026 56.109 56.048 0.057 0.000 1.360 21 H CB 1.030 30.823 29.762 0.053 0.000 1.421 21 H HN 0.463 nan 8.280 nan 0.000 0.464 22 I N 3.610 124.289 120.570 0.181 0.000 2.354 22 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 22 I C 0.094 176.306 176.117 0.158 0.000 0.989 22 I CA -0.396 60.979 61.300 0.125 0.000 1.188 22 I CB 0.887 38.918 38.000 0.052 0.000 1.342 22 I HN 0.519 nan 8.210 nan 0.000 0.457 23 H N 6.421 125.503 119.070 0.021 0.000 2.725 23 H HA 0.700 5.256 4.556 -0.000 0.000 0.283 23 H C -0.577 174.735 175.328 -0.027 0.000 1.110 23 H CA -0.733 55.311 56.048 -0.007 0.000 1.289 23 H CB 0.983 30.731 29.762 -0.024 0.000 1.400 23 H HN 0.575 nan 8.280 nan 0.000 0.493 24 A N 4.638 127.286 122.820 -0.286 0.000 3.015 24 A HA 0.346 4.666 4.320 -0.000 0.000 0.293 24 A C 0.467 177.803 177.584 -0.414 0.000 1.572 24 A CA -0.138 51.726 52.037 -0.288 0.000 1.274 24 A CB -0.976 17.902 19.000 -0.204 0.000 1.156 24 A HN 0.782 nan 8.150 nan 0.000 0.562 25 S N 0.305 115.724 115.700 -0.469 0.000 2.580 25 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 25 S C 0.644 175.135 174.600 -0.182 0.000 1.354 25 S CA -0.017 57.993 58.200 -0.316 0.000 1.008 25 S CB -0.005 63.091 63.200 -0.174 0.000 0.898 25 S HN 0.432 nan 8.310 nan 0.000 0.555 26 F N 1.481 121.378 119.950 -0.087 0.000 2.451 26 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 26 F C 1.682 177.461 175.800 -0.036 0.000 1.101 26 F CA 1.015 58.984 58.000 -0.051 0.000 1.436 26 F CB -0.105 38.875 39.000 -0.033 0.000 1.074 26 F HN 0.749 nan 8.300 nan 0.000 0.553 27 N N -1.328 117.452 118.700 0.133 0.000 2.517 27 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 27 N C -0.815 174.726 175.510 0.051 0.000 1.528 27 N CA -0.185 52.917 53.050 0.087 0.000 0.892 27 N CB 0.375 38.914 38.487 0.086 0.000 1.356 27 N HN 0.092 nan 8.380 nan 0.000 0.495 28 N N -0.038 118.672 118.700 0.016 0.000 4.016 28 N HA 0.230 4.970 4.740 -0.000 0.000 0.227 28 N C -2.179 173.314 175.510 -0.029 0.000 1.337 28 N CA 0.014 53.073 53.050 0.014 0.000 0.817 28 N CB 1.423 39.932 38.487 0.038 0.000 1.469 28 N HN 0.030 nan 8.380 nan 0.000 0.448 29 T N 1.211 115.764 114.554 -0.001 0.000 3.032 29 T HA 0.655 5.005 4.350 -0.000 0.000 0.312 29 T C -0.952 173.771 174.700 0.039 0.000 1.078 29 T CA -0.322 61.770 62.100 -0.014 0.000 1.028 29 T CB 0.605 69.454 68.868 -0.032 0.000 1.091 29 T HN 0.379 nan 8.240 nan 0.000 0.457 30 I N 2.502 123.109 120.570 0.062 0.000 2.499 30 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 30 I C -0.712 175.474 176.117 0.114 0.000 1.048 30 I CA -1.126 60.232 61.300 0.096 0.000 1.062 30 I CB 2.142 40.194 38.000 0.086 0.000 1.238 30 I HN 0.293 nan 8.210 nan 0.000 0.426 31 V N 4.412 124.408 119.914 0.137 0.000 2.435 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 31 V C -0.067 176.159 176.094 0.220 0.000 1.030 31 V CA -0.335 62.054 62.300 0.148 0.000 0.881 31 V CB 1.699 33.585 31.823 0.105 0.000 0.983 31 V HN 0.745 nan 8.190 nan 0.000 0.445 32 T N 5.943 120.631 114.554 0.223 0.000 2.963 32 T HA 0.459 4.809 4.350 -0.000 0.000 0.328 32 T C -0.306 174.547 174.700 0.255 0.000 1.048 32 T CA -0.334 61.931 62.100 0.274 0.000 1.033 32 T CB 0.492 69.489 68.868 0.215 0.000 1.010 32 T HN 0.323 nan 8.240 nan 0.000 0.469 33 I N 3.181 123.890 120.570 0.233 0.000 2.556 33 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 33 I C 0.879 177.115 176.117 0.198 0.000 1.114 33 I CA 0.116 61.538 61.300 0.203 0.000 1.418 33 I CB 0.300 38.425 38.000 0.207 0.000 1.394 33 I HN 0.537 nan 8.210 nan 0.000 0.552 34 T N 4.482 119.140 114.554 0.173 0.000 2.982 34 T HA 0.349 4.699 4.350 -0.000 0.000 0.321 34 T C -0.822 173.938 174.700 0.099 0.000 1.229 34 T CA -0.804 61.387 62.100 0.151 0.000 1.044 34 T CB 1.103 70.095 68.868 0.207 0.000 1.184 34 T HN 0.676 nan 8.240 nan 0.000 0.477 35 D N 2.880 123.315 120.400 0.059 0.000 2.364 35 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 35 D C 1.628 177.949 176.300 0.034 0.000 1.221 35 D CA -0.436 53.581 54.000 0.027 0.000 0.891 35 D CB 0.593 41.389 40.800 -0.006 0.000 1.190 35 D HN 0.749 nan 8.370 nan 0.000 0.449 36 R N 0.420 120.930 120.500 0.017 0.000 2.211 36 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 36 R C 0.971 177.285 176.300 0.024 0.000 1.144 36 R CA 1.029 57.139 56.100 0.016 0.000 0.992 36 R CB -0.660 29.642 30.300 0.005 0.000 0.869 36 R HN 0.446 nan 8.270 nan 0.000 0.462 37 Q N 0.393 120.205 119.800 0.020 0.000 2.488 37 Q HA 0.030 4.370 4.340 -0.000 0.000 0.211 37 Q C 1.440 177.461 176.000 0.034 0.000 0.967 37 Q CA 1.074 56.889 55.803 0.019 0.000 0.926 37 Q CB 0.081 28.822 28.738 0.005 0.000 0.992 37 Q HN 0.738 nan 8.270 nan 0.000 0.506 38 G N 1.775 110.611 108.800 0.059 0.000 2.184 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 38 G C 0.246 175.182 174.900 0.060 0.000 0.975 38 G CA 0.334 45.484 45.100 0.084 0.000 0.642 38 G HN 0.399 nan 8.290 nan 0.000 0.536 39 N N 1.558 120.283 118.700 0.043 0.000 2.448 39 N HA 0.502 5.242 4.740 -0.000 0.000 0.250 39 N C 1.026 176.566 175.510 0.049 0.000 1.136 39 N CA 0.675 53.744 53.050 0.032 0.000 0.953 39 N CB 0.352 38.845 38.487 0.010 0.000 1.251 39 N HN 0.758 nan 8.380 nan 0.000 0.502 40 A N 3.510 126.372 122.820 0.071 0.000 2.645 40 A HA 0.009 4.329 4.320 -0.000 0.000 0.233 40 A C 1.003 178.655 177.584 0.114 0.000 1.100 40 A CA 0.584 52.690 52.037 0.114 0.000 0.793 40 A CB 0.399 19.481 19.000 0.137 0.000 1.028 40 A HN 0.791 nan 8.150 nan 0.000 0.516 41 L N 0.235 121.553 121.223 0.158 0.000 3.327 41 L HA 0.483 4.823 4.340 -0.000 0.000 0.168 41 L C 1.110 178.096 176.870 0.193 0.000 1.196 41 L CA 0.392 55.336 54.840 0.173 0.000 0.848 41 L CB -0.125 42.047 42.059 0.188 0.000 1.459 41 L HN 0.818 nan 8.230 nan 0.000 0.574 42 G N -0.658 108.247 108.800 0.176 0.000 2.638 42 G HA2 0.534 4.494 3.960 -0.000 0.000 0.302 42 G HA3 0.534 4.494 3.960 -0.000 0.000 0.302 42 G C -2.059 172.916 174.900 0.125 0.000 1.365 42 G CA -0.369 44.759 45.100 0.047 0.000 0.987 42 G HN 0.271 nan 8.290 nan 0.000 0.495 43 W N 0.139 121.479 121.300 0.066 0.000 3.029 43 W HA 0.837 5.497 4.660 -0.000 0.000 0.339 43 W C -0.892 175.652 176.519 0.042 0.000 1.198 43 W CA -1.375 56.004 57.345 0.056 0.000 1.148 43 W CB 1.716 31.206 29.460 0.051 0.000 1.451 43 W HN 1.202 nan 8.180 nan 0.000 0.564 44 A N 1.546 124.712 122.820 0.577 0.000 2.594 44 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 44 A C -0.675 177.128 177.584 0.364 0.000 1.061 44 A CA -0.181 52.140 52.037 0.472 0.000 0.689 44 A CB 1.474 20.571 19.000 0.162 0.000 1.280 44 A HN 0.908 nan 8.150 nan 0.000 0.406 45 T N -1.592 113.151 114.554 0.315 0.000 2.883 45 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 45 T C 1.159 175.955 174.700 0.160 0.000 1.041 45 T CA 0.346 62.558 62.100 0.186 0.000 1.007 45 T CB 1.460 70.407 68.868 0.132 0.000 1.220 45 T HN 1.823 nan 8.240 nan 0.000 0.552 46 A N 0.364 123.265 122.820 0.134 0.000 1.897 46 A HA 0.296 4.616 4.320 -0.000 0.000 0.215 46 A C 2.378 180.089 177.584 0.213 0.000 1.181 46 A CA 1.581 53.720 52.037 0.171 0.000 0.620 46 A CB -1.601 17.470 19.000 0.119 0.000 0.821 46 A HN 1.137 nan 8.150 nan 0.000 0.443 47 G N -0.523 108.369 108.800 0.154 0.000 2.432 47 G HA2 0.033 3.993 3.960 -0.000 0.000 0.219 47 G HA3 0.033 3.993 3.960 -0.000 0.000 0.219 47 G C 1.386 176.352 174.900 0.110 0.000 1.135 47 G CA 1.201 46.380 45.100 0.131 0.000 0.767 47 G HN 0.707 nan 8.290 nan 0.000 0.550 48 G N 0.105 108.981 108.800 0.128 0.000 2.623 48 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 48 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 48 G C 1.911 176.857 174.900 0.076 0.000 1.138 48 G CA 1.059 46.229 45.100 0.116 0.000 0.794 48 G HN 0.399 nan 8.290 nan 0.000 0.535 49 S N -0.135 115.623 115.700 0.097 0.000 2.406 49 S HA 0.281 4.751 4.470 -0.000 0.000 0.228 49 S C 1.522 176.040 174.600 -0.135 0.000 1.020 49 S CA 0.990 59.224 58.200 0.057 0.000 0.965 49 S CB 0.040 63.369 63.200 0.214 0.000 0.798 49 S HN 1.209 nan 8.310 nan 0.000 0.488 50 G N 0.728 109.420 108.800 -0.179 0.000 2.610 50 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.136 50 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.136 50 G C -0.651 173.876 174.900 -0.621 0.000 1.070 50 G CA -0.925 43.958 45.100 -0.362 0.000 0.812 50 G HN 0.244 nan 8.290 nan 0.000 0.495 51 F N 1.025 121.008 119.950 0.056 0.000 2.745 51 F HA 0.615 5.142 4.527 -0.000 0.000 0.343 51 F C 0.209 176.037 175.800 0.047 0.000 1.196 51 F CA -1.119 56.915 58.000 0.057 0.000 1.021 51 F CB 1.522 40.566 39.000 0.074 0.000 1.297 51 F HN -0.017 nan 8.300 nan 0.000 0.486 52 R N 1.187 121.800 120.500 0.188 0.000 2.428 52 R HA 0.745 5.085 4.340 -0.000 0.000 0.294 52 R C 0.949 177.316 176.300 0.112 0.000 1.000 52 R CA -0.023 56.150 56.100 0.121 0.000 0.960 52 R CB 0.937 31.280 30.300 0.073 0.000 1.076 52 R HN 0.801 nan 8.270 nan 0.000 0.475 53 G N 1.369 110.221 108.800 0.087 0.000 2.675 53 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.312 53 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.312 53 G C 1.116 176.056 174.900 0.066 0.000 1.186 53 G CA 1.242 46.382 45.100 0.067 0.000 0.965 53 G HN 0.639 nan 8.290 nan 0.000 0.548 54 S N 1.062 116.797 115.700 0.059 0.000 2.351 54 S HA -0.179 4.291 4.470 -0.000 0.000 0.220 54 S C 2.211 176.837 174.600 0.044 0.000 1.035 54 S CA 2.234 60.461 58.200 0.045 0.000 1.031 54 S CB -0.514 62.708 63.200 0.036 0.000 0.928 54 S HN 0.833 nan 8.310 nan 0.000 0.433 55 R N 1.680 122.223 120.500 0.072 0.000 2.113 55 R HA -0.015 4.325 4.340 -0.000 0.000 0.244 55 R C 2.507 178.809 176.300 0.003 0.000 1.142 55 R CA 1.755 57.876 56.100 0.035 0.000 0.953 55 R CB -0.544 29.897 30.300 0.234 0.000 0.860 55 R HN 0.531 nan 8.270 nan 0.000 0.438 56 K N 0.437 120.897 120.400 0.101 0.000 2.293 56 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 56 K C 1.025 177.645 176.600 0.032 0.000 1.045 56 K CA 1.618 57.962 56.287 0.095 0.000 0.933 56 K CB -0.002 32.563 32.500 0.108 0.000 0.736 56 K HN 0.288 nan 8.250 nan 0.000 0.463 57 S N -0.529 115.182 115.700 0.019 0.000 2.601 57 S HA 0.048 4.518 4.470 -0.000 0.000 0.244 57 S C -0.041 174.553 174.600 -0.011 0.000 1.001 57 S CA -0.404 57.802 58.200 0.010 0.000 0.984 57 S CB 0.295 63.520 63.200 0.042 0.000 0.842 57 S HN 0.223 nan 8.310 nan 0.000 0.474 58 T N -0.442 114.089 114.554 -0.039 0.000 2.859 58 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 58 T C -1.793 172.882 174.700 -0.042 0.000 1.005 58 T CA -2.018 60.059 62.100 -0.039 0.000 1.025 58 T CB 1.657 70.493 68.868 -0.053 0.000 0.977 58 T HN -0.088 nan 8.240 nan 0.000 0.458 59 P HA -0.126 nan 4.420 nan 0.000 0.220 59 P C 1.154 178.433 177.300 -0.034 0.000 1.144 59 P CA 0.766 63.849 63.100 -0.029 0.000 0.800 59 P CB -0.080 31.614 31.700 -0.010 0.000 0.772 60 F N 1.349 121.200 119.950 -0.164 0.000 2.146 60 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 60 F C 2.427 178.067 175.800 -0.266 0.000 1.096 60 F CA 1.502 59.384 58.000 -0.197 0.000 1.275 60 F CB -0.732 38.132 39.000 -0.227 0.000 1.008 60 F HN -0.081 nan 8.300 nan 0.000 0.480 61 A N 0.427 123.079 122.820 -0.280 0.000 1.883 61 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 61 A C 2.445 179.946 177.584 -0.139 0.000 1.186 61 A CA 1.975 53.807 52.037 -0.342 0.000 0.624 61 A CB -1.628 17.198 19.000 -0.289 0.000 0.822 61 A HN 0.492 nan 8.150 nan 0.000 0.444 62 A N 0.439 123.188 122.820 -0.117 0.000 1.869 62 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 62 A C 2.270 179.786 177.584 -0.113 0.000 1.203 62 A CA 2.618 54.606 52.037 -0.081 0.000 0.638 62 A CB -1.027 17.926 19.000 -0.077 0.000 0.831 62 A HN 0.833 nan 8.150 nan 0.000 0.450 63 Q N 0.037 119.723 119.800 -0.191 0.000 2.020 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 63 Q C 1.742 177.611 176.000 -0.219 0.000 0.982 63 Q CA 2.590 58.262 55.803 -0.219 0.000 0.838 63 Q CB -1.078 27.494 28.738 -0.276 0.000 0.899 63 Q HN 0.848 nan 8.270 nan 0.000 0.423 64 V N -2.039 117.699 119.914 -0.293 0.000 3.330 64 V HA 0.091 4.211 4.120 -0.000 0.000 0.273 64 V C 1.741 177.818 176.094 -0.027 0.000 1.179 64 V CA 1.355 63.558 62.300 -0.163 0.000 1.174 64 V CB -0.585 31.180 31.823 -0.096 0.000 0.794 64 V HN 0.485 nan 8.190 nan 0.000 0.527 65 A N -0.470 122.335 122.820 -0.025 0.000 2.055 65 A HA 0.698 5.018 4.320 -0.000 0.000 0.205 65 A C 2.243 179.830 177.584 0.004 0.000 1.235 65 A CA 0.953 53.009 52.037 0.032 0.000 0.822 65 A CB -0.248 18.796 19.000 0.073 0.000 0.903 65 A HN 0.764 nan 8.150 nan 0.000 0.473 66 A N 0.313 123.105 122.820 -0.047 0.000 1.840 66 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 66 A C 1.913 179.428 177.584 -0.115 0.000 1.198 66 A CA 1.734 53.731 52.037 -0.068 0.000 0.608 66 A CB -0.567 18.376 19.000 -0.096 0.000 0.839 66 A HN 0.522 nan 8.150 nan 0.000 0.443 67 E N -0.471 119.643 120.200 -0.144 0.000 2.150 67 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 67 E C 2.207 178.747 176.600 -0.101 0.000 0.985 67 E CA 0.987 57.286 56.400 -0.169 0.000 0.814 67 E CB -0.107 29.500 29.700 -0.156 0.000 0.752 67 E HN 0.522 nan 8.360 nan 0.000 0.466 68 R N -0.238 120.224 120.500 -0.063 0.000 2.105 68 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 68 R C 0.923 177.211 176.300 -0.021 0.000 1.135 68 R CA 1.214 57.296 56.100 -0.029 0.000 0.967 68 R CB -0.449 29.849 30.300 -0.003 0.000 0.861 68 R HN 0.242 nan 8.270 nan 0.000 0.442 69 C N 0.340 119.633 119.300 -0.012 0.000 3.247 69 C HA 0.539 4.999 4.460 -0.000 0.000 0.573 69 C C 0.849 175.848 174.990 0.015 0.000 1.106 69 C CA 0.333 59.361 59.018 0.017 0.000 1.209 69 C CB -1.171 26.607 27.740 0.064 0.000 1.460 69 C HN 0.571 nan 8.230 nan 0.000 0.634 70 A N 0.848 123.681 122.820 0.023 0.000 2.011 70 A HA 0.107 4.427 4.320 -0.000 0.000 0.183 70 A C 1.388 179.036 177.584 0.105 0.000 2.000 70 A CA 0.220 52.329 52.037 0.119 0.000 1.623 70 A CB -0.649 18.333 19.000 -0.030 0.000 1.510 70 A HN 0.431 nan 8.150 nan 0.000 0.297 71 D N 1.034 121.452 120.400 0.030 0.000 2.378 71 D HA 0.221 4.861 4.640 -0.000 0.000 0.222 71 D C 1.208 177.499 176.300 -0.015 0.000 0.980 71 D CA 1.336 55.344 54.000 0.014 0.000 0.907 71 D CB 0.253 41.049 40.800 -0.007 0.000 0.899 71 D HN 0.600 nan 8.370 nan 0.000 0.527 72 A N -0.261 122.541 122.820 -0.030 0.000 2.635 72 A HA 0.266 4.586 4.320 -0.000 0.000 0.279 72 A C 1.277 178.796 177.584 -0.109 0.000 1.122 72 A CA -0.046 51.945 52.037 -0.077 0.000 0.965 72 A CB 0.436 19.380 19.000 -0.094 0.000 1.221 72 A HN 0.118 nan 8.150 nan 0.000 0.566 73 V N -3.231 116.645 119.914 -0.063 0.000 3.368 73 V HA 0.358 4.478 4.120 -0.000 0.000 0.255 73 V C 1.108 177.158 176.094 -0.073 0.000 1.466 73 V CA 1.050 63.302 62.300 -0.080 0.000 1.095 73 V CB -0.353 31.489 31.823 0.032 0.000 0.899 73 V HN 0.193 nan 8.190 nan 0.000 0.440 74 K N 1.277 121.685 120.400 0.013 0.000 2.668 74 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 74 K C 0.557 177.112 176.600 -0.075 0.000 1.016 74 K CA 0.425 56.707 56.287 -0.009 0.000 1.131 74 K CB 0.059 32.587 32.500 0.047 0.000 0.891 74 K HN 0.561 nan 8.250 nan 0.000 0.499 75 E N 0.133 120.232 120.200 -0.167 0.000 2.368 75 E HA -0.049 4.301 4.350 -0.000 0.000 0.188 75 E C -0.385 176.111 176.600 -0.173 0.000 1.061 75 E CA 0.085 56.373 56.400 -0.187 0.000 0.933 75 E CB 0.076 29.628 29.700 -0.247 0.000 1.091 75 E HN 0.292 nan 8.360 nan 0.000 0.458 76 Y N 0.220 120.497 120.300 -0.039 0.000 2.682 76 Y HA 0.336 4.886 4.550 -0.000 0.000 0.251 76 Y C 1.281 177.146 175.900 -0.058 0.000 1.172 76 Y CA -1.000 57.076 58.100 -0.039 0.000 1.186 76 Y CB 0.464 38.908 38.460 -0.028 0.000 1.216 76 Y HN 0.159 nan 8.280 nan 0.000 0.540 77 G N 2.194 111.029 108.800 0.059 0.000 2.371 77 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.299 77 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.299 77 G C 0.023 174.891 174.900 -0.052 0.000 1.014 77 G CA 0.338 45.431 45.100 -0.012 0.000 1.097 77 G HN 0.291 nan 8.290 nan 0.000 0.512 78 I N -1.358 119.142 120.570 -0.117 0.000 2.301 78 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 78 I C 0.868 176.818 176.117 -0.278 0.000 1.046 78 I CA -0.759 60.436 61.300 -0.175 0.000 1.282 78 I CB 0.888 38.774 38.000 -0.191 0.000 1.409 78 I HN -0.027 nan 8.210 nan 0.000 0.484 79 K N 4.430 124.731 120.400 -0.165 0.000 2.019 79 K HA 0.113 4.433 4.320 -0.000 0.000 0.209 79 K C 0.170 176.702 176.600 -0.114 0.000 1.032 79 K CA 0.919 57.123 56.287 -0.139 0.000 0.947 79 K CB 0.127 32.582 32.500 -0.074 0.000 0.757 79 K HN 0.638 nan 8.250 nan 0.000 0.444 80 N N 2.157 120.821 118.700 -0.060 0.000 2.407 80 N HA 0.234 4.974 4.740 -0.000 0.000 0.277 80 N C -0.701 174.810 175.510 0.001 0.000 0.995 80 N CA -0.407 52.634 53.050 -0.016 0.000 0.903 80 N CB 1.683 40.165 38.487 -0.008 0.000 1.218 80 N HN 0.050 nan 8.380 nan 0.000 0.487 81 L N -0.441 120.804 121.223 0.037 0.000 2.356 81 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 81 L C 0.581 177.471 176.870 0.034 0.000 0.996 81 L CA -0.882 53.985 54.840 0.045 0.000 0.822 81 L CB 1.219 43.333 42.059 0.093 0.000 1.256 81 L HN 0.419 nan 8.230 nan 0.000 0.413 82 E N 2.873 123.076 120.200 0.006 0.000 2.409 82 E HA 0.434 4.784 4.350 -0.000 0.000 0.257 82 E C -0.790 175.792 176.600 -0.031 0.000 1.150 82 E CA -0.551 55.842 56.400 -0.012 0.000 0.942 82 E CB 1.576 31.262 29.700 -0.024 0.000 0.979 82 E HN 0.455 nan 8.360 nan 0.000 0.447 83 V N 1.217 121.105 119.914 -0.043 0.000 2.686 83 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 83 V C -0.189 175.857 176.094 -0.080 0.000 1.065 83 V CA -0.705 61.560 62.300 -0.059 0.000 0.894 83 V CB 1.445 33.253 31.823 -0.024 0.000 1.004 83 V HN 0.631 nan 8.190 nan 0.000 0.424 84 M N 4.379 123.903 119.600 -0.127 0.000 2.259 84 M HA 0.683 5.163 4.480 -0.000 0.000 0.304 84 M C -1.261 175.036 176.300 -0.006 0.000 1.019 84 M CA -0.634 54.614 55.300 -0.086 0.000 0.922 84 M CB 2.307 34.808 32.600 -0.164 0.000 1.600 84 M HN 0.412 nan 8.290 nan 0.000 0.433 85 V N 3.607 123.531 119.914 0.017 0.000 2.769 85 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 85 V C -0.789 175.326 176.094 0.037 0.000 1.061 85 V CA -0.706 61.611 62.300 0.028 0.000 0.931 85 V CB 2.520 34.341 31.823 -0.003 0.000 1.010 85 V HN 0.866 nan 8.190 nan 0.000 0.433 86 K N 2.278 122.701 120.400 0.038 0.000 2.535 86 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 86 K C -0.337 176.241 176.600 -0.037 0.000 0.942 86 K CA -0.408 55.896 56.287 0.028 0.000 0.798 86 K CB 2.172 34.724 32.500 0.086 0.000 1.267 86 K HN 1.426 nan 8.250 nan 0.000 0.434 87 G N 2.196 110.951 108.800 -0.076 0.000 2.663 87 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 87 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 87 G C -3.160 171.593 174.900 -0.246 0.000 1.246 87 G CA -0.609 44.385 45.100 -0.176 0.000 0.795 87 G HN 0.547 nan 8.290 nan 0.000 0.627 88 P HA 0.797 nan 4.420 nan 0.000 0.346 88 P C 1.038 177.993 177.300 -0.576 0.000 1.263 88 P CA 1.245 64.076 63.100 -0.448 0.000 0.777 88 P CB 1.080 32.489 31.700 -0.485 0.000 1.541 89 G N -0.822 107.690 108.800 -0.481 0.000 2.527 89 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.227 89 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.227 89 G C -2.270 172.541 174.900 -0.149 0.000 1.291 89 G CA -0.014 44.918 45.100 -0.281 0.000 0.904 89 G HN 0.575 nan 8.290 nan 0.000 0.577 90 P HA 0.247 nan 4.420 nan 0.000 0.309 90 P C 1.930 179.176 177.300 -0.089 0.000 1.423 90 P CA 1.790 64.845 63.100 -0.074 0.000 0.814 90 P CB -0.847 30.819 31.700 -0.057 0.000 1.900 91 G N -0.170 108.584 108.800 -0.077 0.000 2.669 91 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.365 91 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.365 91 G C 1.103 175.961 174.900 -0.070 0.000 1.119 91 G CA 2.571 47.627 45.100 -0.074 0.000 0.908 91 G HN 0.769 nan 8.290 nan 0.000 0.615 92 R N -0.618 119.835 120.500 -0.079 0.000 3.773 92 R HA -0.338 4.002 4.340 -0.000 0.000 0.455 92 R C 2.442 178.713 176.300 -0.049 0.000 0.245 92 R CA 3.905 59.964 56.100 -0.068 0.000 1.424 92 R CB -1.636 28.618 30.300 -0.077 0.000 0.912 92 R HN 1.055 nan 8.270 nan 0.000 0.591 93 E N -0.290 119.883 120.200 -0.045 0.000 2.170 93 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 93 E C 1.758 178.334 176.600 -0.039 0.000 0.981 93 E CA 1.147 57.526 56.400 -0.036 0.000 0.830 93 E CB -0.244 29.439 29.700 -0.029 0.000 0.775 93 E HN 0.414 nan 8.360 nan 0.000 0.470 94 S N 0.679 116.353 115.700 -0.043 0.000 2.378 94 S HA -0.314 4.156 4.470 -0.000 0.000 0.221 94 S C 2.199 176.761 174.600 -0.062 0.000 1.037 94 S CA 2.594 60.765 58.200 -0.049 0.000 1.069 94 S CB -1.136 62.035 63.200 -0.049 0.000 1.006 94 S HN 0.552 nan 8.310 nan 0.000 0.423 95 T N 1.791 116.305 114.554 -0.066 0.000 2.594 95 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 95 T C 1.754 176.409 174.700 -0.075 0.000 1.070 95 T CA 2.438 64.494 62.100 -0.073 0.000 1.166 95 T CB -0.990 67.846 68.868 -0.054 0.000 0.862 95 T HN 0.529 nan 8.240 nan 0.000 0.436 96 I N 0.721 121.256 120.570 -0.057 0.000 2.143 96 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 96 I C 2.953 179.033 176.117 -0.061 0.000 1.068 96 I CA 2.025 63.294 61.300 -0.052 0.000 1.326 96 I CB -0.636 37.344 38.000 -0.034 0.000 1.028 96 I HN 0.311 nan 8.210 nan 0.000 0.412 97 R N 0.956 121.423 120.500 -0.056 0.000 2.171 97 R HA -0.253 4.087 4.340 -0.000 0.000 0.232 97 R C 2.483 178.739 176.300 -0.074 0.000 1.116 97 R CA 2.091 58.159 56.100 -0.053 0.000 0.901 97 R CB -0.876 29.397 30.300 -0.046 0.000 0.850 97 R HN 0.447 nan 8.270 nan 0.000 0.431 98 A N 0.980 123.742 122.820 -0.097 0.000 1.986 98 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 98 A C 2.105 179.585 177.584 -0.174 0.000 1.171 98 A CA 1.235 53.197 52.037 -0.125 0.000 0.640 98 A CB -0.498 18.413 19.000 -0.148 0.000 0.811 98 A HN 0.257 nan 8.150 nan 0.000 0.451 99 L N 0.452 121.564 121.223 -0.184 0.000 1.994 99 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 99 L C 2.094 178.809 176.870 -0.257 0.000 1.071 99 L CA 2.640 57.310 54.840 -0.284 0.000 0.745 99 L CB -0.872 41.074 42.059 -0.188 0.000 0.892 99 L HN 0.577 nan 8.230 nan 0.000 0.431 100 N N -0.565 118.075 118.700 -0.100 0.000 2.300 100 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 100 N C 1.529 177.034 175.510 -0.008 0.000 1.016 100 N CA 1.021 54.064 53.050 -0.012 0.000 0.876 100 N CB -0.164 38.329 38.487 0.009 0.000 0.979 100 N HN 0.359 nan 8.380 nan 0.000 0.432 101 A N -0.661 122.133 122.820 -0.043 0.000 2.264 101 A HA 0.293 4.613 4.320 -0.000 0.000 0.207 101 A C 1.833 179.398 177.584 -0.032 0.000 1.196 101 A CA 1.067 53.087 52.037 -0.030 0.000 0.778 101 A CB -0.721 18.255 19.000 -0.040 0.000 0.779 101 A HN 0.452 nan 8.150 nan 0.000 0.483 102 A N -2.314 120.473 122.820 -0.055 0.000 2.140 102 A HA 0.474 4.794 4.320 -0.000 0.000 0.209 102 A C 1.640 179.312 177.584 0.147 0.000 1.181 102 A CA 1.197 53.218 52.037 -0.025 0.000 0.824 102 A CB -0.073 18.790 19.000 -0.228 0.000 0.879 102 A HN 1.619 nan 8.150 nan 0.000 0.480 103 G N -1.931 106.986 108.800 0.195 0.000 2.227 103 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.168 103 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.168 103 G C -0.193 174.894 174.900 0.311 0.000 1.006 103 G CA -0.290 44.941 45.100 0.219 0.000 0.684 103 G HN 0.195 nan 8.290 nan 0.000 0.489 104 F N 2.710 122.659 119.950 -0.001 0.000 2.541 104 F HA 0.443 4.970 4.527 -0.000 0.000 0.378 104 F C 1.326 177.125 175.800 -0.001 0.000 1.068 104 F CA -1.121 56.880 58.000 0.001 0.000 1.199 104 F CB 0.579 39.581 39.000 0.002 0.000 1.091 104 F HN -0.061 nan 8.300 nan 0.000 0.555 105 R N 5.389 125.958 120.500 0.117 0.000 2.402 105 R HA 0.085 4.425 4.340 -0.000 0.000 0.331 105 R C -0.147 176.197 176.300 0.073 0.000 1.040 105 R CA -0.110 56.031 56.100 0.069 0.000 0.980 105 R CB -0.252 30.063 30.300 0.024 0.000 0.967 105 R HN 0.778 nan 8.270 nan 0.000 0.440 106 I N 5.488 126.099 120.570 0.068 0.000 2.406 106 I HA -0.017 4.153 4.170 -0.000 0.000 0.293 106 I C 0.433 176.567 176.117 0.028 0.000 1.101 106 I CA 0.209 61.539 61.300 0.050 0.000 1.334 106 I CB 0.914 38.936 38.000 0.037 0.000 1.421 106 I HN 0.578 nan 8.210 nan 0.000 0.513 107 T N 5.573 120.141 114.554 0.022 0.000 2.837 107 T HA 0.031 4.381 4.350 -0.000 0.000 0.248 107 T C 0.447 175.150 174.700 0.005 0.000 1.033 107 T CA 0.605 62.712 62.100 0.011 0.000 1.150 107 T CB -0.133 68.740 68.868 0.007 0.000 0.865 107 T HN 0.646 nan 8.240 nan 0.000 0.425 108 N N 0.284 118.984 118.700 0.001 0.000 2.519 108 N HA 0.321 5.061 4.740 -0.000 0.000 0.291 108 N C -1.883 173.622 175.510 -0.009 0.000 1.107 108 N CA -0.349 52.699 53.050 -0.004 0.000 0.904 108 N CB 0.852 39.336 38.487 -0.006 0.000 1.500 108 N HN 0.122 nan 8.380 nan 0.000 0.510 109 I N 2.817 123.383 120.570 -0.008 0.000 2.321 109 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 109 I C 0.384 176.494 176.117 -0.011 0.000 0.998 109 I CA -0.360 60.933 61.300 -0.012 0.000 1.227 109 I CB 1.400 39.394 38.000 -0.009 0.000 1.368 109 I HN 0.612 nan 8.210 nan 0.000 0.466 110 T N 1.049 115.594 114.554 -0.014 0.000 2.888 110 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 110 T C -1.107 173.591 174.700 -0.003 0.000 1.063 110 T CA -0.839 61.257 62.100 -0.007 0.000 1.010 110 T CB 2.461 71.325 68.868 -0.005 0.000 1.214 110 T HN 0.466 nan 8.240 nan 0.000 0.533 111 D N 0.305 120.708 120.400 0.006 0.000 2.575 111 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 111 D C -0.273 176.042 176.300 0.024 0.000 1.279 111 D CA -0.813 53.194 54.000 0.012 0.000 0.925 111 D CB 1.384 42.187 40.800 0.005 0.000 1.261 111 D HN 0.644 nan 8.370 nan 0.000 0.567 112 V N 1.851 121.789 119.914 0.039 0.000 2.615 112 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 112 V C 0.223 176.348 176.094 0.051 0.000 1.257 112 V CA -0.585 61.745 62.300 0.049 0.000 1.454 112 V CB -0.087 31.775 31.823 0.065 0.000 1.537 112 V HN 0.481 nan 8.190 nan 0.000 0.566 113 T N 4.658 119.236 114.554 0.039 0.000 2.832 113 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 113 T C -1.990 172.736 174.700 0.043 0.000 0.968 113 T CA -0.534 61.588 62.100 0.037 0.000 1.107 113 T CB 1.017 69.895 68.868 0.017 0.000 0.916 113 T HN 0.540 nan 8.240 nan 0.000 0.517 114 P HA 0.116 nan 4.420 nan 0.000 0.264 114 P C -0.569 176.766 177.300 0.058 0.000 1.179 114 P CA -0.013 63.117 63.100 0.050 0.000 0.763 114 P CB 0.656 32.386 31.700 0.049 0.000 0.806 115 I N 3.519 124.134 120.570 0.075 0.000 2.796 115 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 115 I C -2.318 173.891 176.117 0.154 0.000 1.331 115 I CA -2.296 59.060 61.300 0.093 0.000 0.983 115 I CB 1.497 39.546 38.000 0.082 0.000 1.410 115 I HN 0.184 nan 8.210 nan 0.000 0.561 116 P HA 0.021 nan 4.420 nan 0.000 0.265 116 P C -0.410 177.038 177.300 0.246 0.000 1.187 116 P CA 0.254 63.437 63.100 0.138 0.000 0.766 116 P CB 0.407 32.153 31.700 0.076 0.000 0.820 117 H N 1.602 120.678 119.070 0.010 0.000 2.842 117 H HA 0.173 4.729 4.556 -0.000 0.000 0.312 117 H C 0.147 175.480 175.328 0.008 0.000 1.137 117 H CA -0.439 55.614 56.048 0.009 0.000 1.176 117 H CB -1.496 28.270 29.762 0.008 0.000 1.361 117 H HN 0.514 nan 8.280 nan 0.000 0.557 118 N N -0.517 118.253 118.700 0.116 0.000 2.792 118 N HA -0.121 4.619 4.740 -0.000 0.000 0.258 118 N C 0.667 176.208 175.510 0.053 0.000 1.118 118 N CA 0.085 53.174 53.050 0.066 0.000 0.672 118 N CB -0.695 37.821 38.487 0.049 0.000 0.913 118 N HN 0.627 nan 8.380 nan 0.000 0.562 119 G N -0.189 108.637 108.800 0.044 0.000 2.606 119 G HA2 0.218 4.178 3.960 -0.000 0.000 0.213 119 G HA3 0.218 4.178 3.960 -0.000 0.000 0.213 119 G C 0.964 175.876 174.900 0.020 0.000 2.020 119 G CA 0.571 45.688 45.100 0.028 0.000 0.814 119 G HN 0.513 nan 8.290 nan 0.000 0.685 120 C N -0.196 119.114 119.300 0.018 0.000 2.946 120 C HA 0.478 4.938 4.460 -0.000 0.000 0.257 120 C C 0.904 175.903 174.990 0.014 0.000 1.644 120 C CA -0.323 58.703 59.018 0.013 0.000 1.918 120 C CB -0.433 27.314 27.740 0.012 0.000 2.002 120 C HN 0.391 nan 8.230 nan 0.000 0.635 121 R N 0.669 121.176 120.500 0.011 0.000 2.445 121 R HA 0.414 4.754 4.340 -0.000 0.000 0.308 121 R C -2.499 173.807 176.300 0.009 0.000 0.961 121 R CA -0.821 55.284 56.100 0.009 0.000 0.862 121 R CB 0.923 31.227 30.300 0.006 0.000 1.144 121 R HN 0.559 nan 8.270 nan 0.000 0.447 122 P HA 0.137 nan 4.420 nan 0.000 0.271 122 P C -2.371 174.930 177.300 0.002 0.000 1.218 122 P CA -0.985 62.119 63.100 0.007 0.000 0.780 122 P CB 0.132 31.835 31.700 0.006 0.000 0.901 123 P HA 0.118 nan 4.420 nan 0.000 0.276 123 P C 0.571 177.866 177.300 -0.009 0.000 1.230 123 P CA -0.354 62.744 63.100 -0.004 0.000 0.776 123 P CB 1.396 33.093 31.700 -0.005 0.000 0.888 124 K N 3.876 124.271 120.400 -0.008 0.000 1.988 124 K HA -0.201 4.119 4.320 -0.000 0.000 0.221 124 K C 0.528 177.118 176.600 -0.016 0.000 1.053 124 K CA 1.759 58.040 56.287 -0.011 0.000 0.959 124 K CB -0.539 31.956 32.500 -0.009 0.000 0.728 124 K HN 0.536 nan 8.250 nan 0.000 0.447 125 K N -1.329 119.061 120.400 -0.017 0.000 2.168 125 K HA -0.250 4.070 4.320 -0.000 0.000 0.446 125 K C -0.752 175.832 176.600 -0.027 0.000 1.612 125 K CA 1.341 57.614 56.287 -0.023 0.000 0.959 125 K CB -0.554 31.928 32.500 -0.029 0.000 1.350 125 K HN 0.355 nan 8.250 nan 0.000 0.820 126 R N 0.678 121.157 120.500 -0.035 0.000 3.367 126 R HA -0.232 4.108 4.340 -0.000 0.000 0.130 126 R C 0.504 176.786 176.300 -0.030 0.000 1.096 126 R CA 1.545 57.622 56.100 -0.039 0.000 0.945 126 R CB -0.781 29.486 30.300 -0.056 0.000 2.302 126 R HN 0.749 nan 8.270 nan 0.000 0.225 127 R N 1.168 121.653 120.500 -0.025 0.000 2.442 127 R HA 0.086 4.426 4.340 -0.000 0.000 0.312 127 R C -0.076 176.213 176.300 -0.017 0.000 0.869 127 R CA -0.175 55.913 56.100 -0.020 0.000 1.043 127 R CB 0.316 30.607 30.300 -0.016 0.000 1.433 127 R HN 0.280 nan 8.270 nan 0.000 0.634 128 V N 0.000 119.902 119.914 -0.020 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556