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 3ofo_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 0.000 176.179 176.300 -0.202 0.000 0.893 12 R CA 0.000 55.975 56.100 -0.208 0.000 0.921 12 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 13 K N 0.331 120.685 120.400 -0.077 0.000 8.640 13 K HA -0.344 3.976 4.320 -0.000 0.000 0.409 13 K C -0.449 176.181 176.600 0.050 0.000 0.538 13 K CA 2.454 58.758 56.287 0.029 0.000 1.437 13 K CB -1.298 31.303 32.500 0.168 0.000 0.799 13 K HN 1.094 nan 8.250 nan 0.000 1.060 14 Q N -1.225 118.634 119.800 0.098 0.000 3.001 14 Q HA -0.068 4.272 4.340 -0.000 0.000 0.109 14 Q C -0.313 175.755 176.000 0.112 0.000 1.575 14 Q CA 1.211 57.072 55.803 0.098 0.000 0.345 14 Q CB -0.733 28.031 28.738 0.042 0.000 0.591 14 Q HN 0.575 nan 8.270 nan 0.000 0.321 15 V N 2.467 122.454 119.914 0.122 0.000 3.165 15 V HA 0.383 4.502 4.120 -0.000 0.000 0.231 15 V C 1.079 177.217 176.094 0.073 0.000 1.365 15 V CA 2.376 64.731 62.300 0.093 0.000 1.286 15 V CB 0.389 32.267 31.823 0.092 0.000 1.081 15 V HN 2.061 nan 8.190 nan 0.000 0.477 16 S N 1.295 117.046 115.700 0.086 0.000 1.586 16 S HA -0.225 4.245 4.470 -0.000 0.000 0.250 16 S C -0.188 174.468 174.600 0.092 0.000 0.736 16 S CA 1.288 59.533 58.200 0.075 0.000 1.433 16 S CB -2.380 60.851 63.200 0.050 0.000 1.058 16 S HN 1.241 nan 8.310 nan 0.000 0.494 17 D N 3.338 123.778 120.400 0.067 0.000 2.344 17 D HA 0.778 5.418 4.640 -0.000 0.000 0.239 17 D C 0.435 176.752 176.300 0.028 0.000 1.064 17 D CA 0.142 54.176 54.000 0.057 0.000 0.829 17 D CB 1.109 41.931 40.800 0.037 0.000 1.129 17 D HN 0.801 nan 8.370 nan 0.000 0.506 18 G N 0.228 109.030 108.800 0.004 0.000 3.259 18 G HA2 0.663 4.623 3.960 -0.000 0.000 0.178 18 G HA3 0.663 4.623 3.960 -0.000 0.000 0.178 18 G C -1.323 173.510 174.900 -0.112 0.000 1.129 18 G CA -0.744 44.329 45.100 -0.045 0.000 0.816 18 G HN 0.459 nan 8.290 nan 0.000 0.634 19 V N -0.029 119.779 119.914 -0.177 0.000 2.851 19 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 19 V C -0.433 175.439 176.094 -0.370 0.000 1.129 19 V CA -0.647 61.478 62.300 -0.291 0.000 0.932 19 V CB 1.568 33.177 31.823 -0.356 0.000 1.024 19 V HN 1.248 nan 8.190 nan 0.000 0.426 20 A N 3.040 125.632 122.820 -0.380 0.000 2.273 20 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 20 A C -0.409 177.004 177.584 -0.285 0.000 1.358 20 A CA -0.427 51.429 52.037 -0.300 0.000 0.910 20 A CB -0.036 18.808 19.000 -0.260 0.000 1.159 20 A HN 0.853 nan 8.150 nan 0.000 0.526 21 H N 3.418 122.459 119.070 -0.048 0.000 2.690 21 H HA 0.305 4.861 4.556 -0.000 0.000 0.289 21 H C -0.132 175.191 175.328 -0.009 0.000 1.089 21 H CA -0.098 55.935 56.048 -0.025 0.000 1.299 21 H CB 0.876 30.631 29.762 -0.011 0.000 1.405 21 H HN 0.742 nan 8.280 nan 0.000 0.463 22 I N 0.607 121.230 120.570 0.089 0.000 2.330 22 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 22 I C -0.336 175.812 176.117 0.053 0.000 1.001 22 I CA -0.722 60.608 61.300 0.051 0.000 1.193 22 I CB 1.028 39.025 38.000 -0.005 0.000 1.345 22 I HN 0.387 nan 8.210 nan 0.000 0.461 23 H N 5.964 125.021 119.070 -0.022 0.000 2.680 23 H HA 0.660 5.216 4.556 -0.000 0.000 0.260 23 H C -0.411 174.884 175.328 -0.055 0.000 1.328 23 H CA -0.454 55.568 56.048 -0.043 0.000 1.269 23 H CB 0.883 30.612 29.762 -0.056 0.000 1.446 23 H HN 0.861 nan 8.280 nan 0.000 0.527 24 A N 4.278 127.030 122.820 -0.113 0.000 2.478 24 A HA 0.351 4.671 4.320 -0.000 0.000 0.327 24 A C 0.569 178.051 177.584 -0.170 0.000 1.431 24 A CA -0.252 51.723 52.037 -0.104 0.000 1.014 24 A CB -0.306 18.616 19.000 -0.130 0.000 1.143 24 A HN 0.759 nan 8.150 nan 0.000 0.532 25 S N 1.615 117.284 115.700 -0.051 0.000 2.549 25 S HA 0.492 4.962 4.470 -0.000 0.000 0.260 25 S C 0.674 175.205 174.600 -0.115 0.000 1.217 25 S CA 0.086 58.264 58.200 -0.035 0.000 1.001 25 S CB -0.036 63.236 63.200 0.119 0.000 1.059 25 S HN 0.428 nan 8.310 nan 0.000 0.537 26 F N 0.996 120.946 119.950 -0.000 0.000 2.387 26 F HA 0.221 4.748 4.527 -0.000 0.000 0.294 26 F C 2.005 177.803 175.800 -0.003 0.000 1.093 26 F CA 0.587 58.584 58.000 -0.005 0.000 1.420 26 F CB -0.341 38.655 39.000 -0.006 0.000 1.086 26 F HN 0.486 nan 8.300 nan 0.000 0.531 27 N N -1.190 117.617 118.700 0.178 0.000 2.405 27 N HA 0.001 4.741 4.740 -0.000 0.000 0.175 27 N C 0.086 175.632 175.510 0.060 0.000 1.051 27 N CA 0.276 53.389 53.050 0.104 0.000 0.899 27 N CB 0.217 38.756 38.487 0.086 0.000 1.000 27 N HN 0.024 nan 8.380 nan 0.000 0.451 28 N N -1.051 117.680 118.700 0.051 0.000 2.961 28 N HA 0.269 5.009 4.740 -0.000 0.000 0.245 28 N C -1.983 173.542 175.510 0.026 0.000 1.404 28 N CA -0.194 52.875 53.050 0.031 0.000 0.880 28 N CB 1.611 40.119 38.487 0.034 0.000 1.461 28 N HN -0.178 nan 8.380 nan 0.000 0.510 29 T N 1.295 115.860 114.554 0.019 0.000 2.949 29 T HA 0.516 4.866 4.350 -0.000 0.000 0.300 29 T C -0.398 174.325 174.700 0.039 0.000 0.988 29 T CA -0.451 61.662 62.100 0.021 0.000 0.993 29 T CB 0.593 69.453 68.868 -0.014 0.000 0.984 29 T HN 0.494 nan 8.240 nan 0.000 0.442 30 I N 1.218 121.821 120.570 0.055 0.000 2.530 30 I HA 0.893 5.063 4.170 -0.000 0.000 0.297 30 I C -1.139 175.018 176.117 0.067 0.000 1.011 30 I CA -1.009 60.316 61.300 0.041 0.000 1.107 30 I CB 1.758 39.729 38.000 -0.049 0.000 1.285 30 I HN 0.367 nan 8.210 nan 0.000 0.436 31 V N 4.559 124.527 119.914 0.090 0.000 2.487 31 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 31 V C 0.034 176.220 176.094 0.153 0.000 1.028 31 V CA -0.337 62.022 62.300 0.097 0.000 0.860 31 V CB 1.390 33.254 31.823 0.068 0.000 0.991 31 V HN 0.914 nan 8.190 nan 0.000 0.427 32 T N 5.738 120.384 114.554 0.153 0.000 2.829 32 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 32 T C -0.508 174.274 174.700 0.136 0.000 0.999 32 T CA -0.350 61.869 62.100 0.198 0.000 0.983 32 T CB 1.297 70.271 68.868 0.177 0.000 0.968 32 T HN 0.310 nan 8.240 nan 0.000 0.446 33 I N 3.050 123.668 120.570 0.081 0.000 2.321 33 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 33 I C 0.553 176.661 176.117 -0.016 0.000 0.998 33 I CA -0.225 61.060 61.300 -0.026 0.000 1.227 33 I CB 1.034 38.991 38.000 -0.072 0.000 1.368 33 I HN 0.586 nan 8.210 nan 0.000 0.466 34 T N 4.446 118.987 114.554 -0.021 0.000 2.903 34 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 34 T C -0.624 174.054 174.700 -0.036 0.000 1.093 34 T CA -0.709 61.392 62.100 0.002 0.000 1.002 34 T CB 1.267 70.213 68.868 0.131 0.000 1.127 34 T HN 0.639 nan 8.240 nan 0.000 0.488 35 D N 2.132 122.515 120.400 -0.029 0.000 2.335 35 D HA 0.140 4.780 4.640 -0.000 0.000 0.236 35 D C 1.362 177.661 176.300 -0.001 0.000 1.297 35 D CA -0.221 53.769 54.000 -0.017 0.000 0.906 35 D CB 0.666 41.466 40.800 -0.000 0.000 1.164 35 D HN 0.559 nan 8.370 nan 0.000 0.469 36 R N -0.651 119.848 120.500 -0.001 0.000 2.096 36 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 36 R C 2.165 178.480 176.300 0.024 0.000 1.139 36 R CA 1.544 57.646 56.100 0.004 0.000 0.952 36 R CB -0.425 29.878 30.300 0.004 0.000 0.854 36 R HN 0.516 nan 8.270 nan 0.000 0.436 37 Q N 0.100 119.915 119.800 0.025 0.000 2.368 37 Q HA -0.023 4.316 4.340 -0.000 0.000 0.210 37 Q C 0.701 176.724 176.000 0.038 0.000 0.982 37 Q CA 1.162 56.982 55.803 0.028 0.000 0.884 37 Q CB -0.271 28.482 28.738 0.024 0.000 0.933 37 Q HN 0.538 nan 8.270 nan 0.000 0.460 38 G N 1.847 110.680 108.800 0.055 0.000 3.038 38 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.241 38 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.241 38 G C 0.039 174.965 174.900 0.044 0.000 0.968 38 G CA 0.229 45.376 45.100 0.078 0.000 0.949 38 G HN 0.274 nan 8.290 nan 0.000 0.394 39 N N 0.505 119.231 118.700 0.042 0.000 2.297 39 N HA 0.472 5.212 4.740 -0.000 0.000 0.247 39 N C 0.710 176.238 175.510 0.029 0.000 1.138 39 N CA 1.355 54.422 53.050 0.028 0.000 0.813 39 N CB 0.737 39.239 38.487 0.025 0.000 1.496 39 N HN 2.221 nan 8.380 nan 0.000 0.480 40 A N 0.707 123.543 122.820 0.026 0.000 2.435 40 A HA -0.057 4.263 4.320 -0.000 0.000 0.686 40 A C 0.121 177.681 177.584 -0.041 0.000 0.138 40 A CA -0.049 52.008 52.037 0.033 0.000 0.025 40 A CB -1.453 17.591 19.000 0.073 0.000 3.974 40 A HN 0.146 nan 8.150 nan 0.000 0.548 41 L N 1.424 122.568 121.223 -0.131 0.000 2.547 41 L HA 0.569 4.909 4.340 -0.000 0.000 0.218 41 L C 1.316 178.040 176.870 -0.243 0.000 1.048 41 L CA 0.631 55.238 54.840 -0.388 0.000 0.859 41 L CB 0.526 42.164 42.059 -0.701 0.000 1.128 41 L HN 1.410 nan 8.230 nan 0.000 0.483 42 G N -0.701 108.038 108.800 -0.101 0.000 2.703 42 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 42 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 42 G C -2.402 172.540 174.900 0.070 0.000 1.451 42 G CA -0.449 44.611 45.100 -0.067 0.000 0.869 42 G HN 0.110 nan 8.290 nan 0.000 0.516 43 W N -0.100 121.201 121.300 0.002 0.000 3.167 43 W HA 0.811 5.471 4.660 0.000 0.000 0.324 43 W C -1.038 175.490 176.519 0.016 0.000 1.230 43 W CA -1.151 56.198 57.345 0.006 0.000 1.184 43 W CB 1.494 30.956 29.460 0.003 0.000 1.414 43 W HN 1.435 nan 8.180 nan 0.000 0.551 44 A N 1.737 124.921 122.820 0.607 0.000 2.612 44 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 44 A C -0.831 177.004 177.584 0.419 0.000 1.075 44 A CA -0.199 52.167 52.037 0.549 0.000 0.680 44 A CB 1.632 20.741 19.000 0.182 0.000 1.279 44 A HN 1.047 nan 8.150 nan 0.000 0.411 45 T N -1.761 113.006 114.554 0.354 0.000 2.865 45 T HA 0.731 5.081 4.350 -0.000 0.000 0.294 45 T C 1.116 175.931 174.700 0.190 0.000 1.119 45 T CA 0.453 62.671 62.100 0.196 0.000 1.007 45 T CB 1.242 70.169 68.868 0.099 0.000 1.225 45 T HN 2.109 nan 8.240 nan 0.000 0.515 46 A N 1.674 124.575 122.820 0.135 0.000 1.908 46 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 46 A C 2.474 180.217 177.584 0.266 0.000 1.225 46 A CA 2.480 54.604 52.037 0.145 0.000 0.689 46 A CB -1.932 17.086 19.000 0.030 0.000 0.843 46 A HN 1.599 nan 8.150 nan 0.000 0.472 47 G N -1.102 107.812 108.800 0.190 0.000 2.545 47 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.222 47 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.222 47 G C 1.559 176.598 174.900 0.232 0.000 1.126 47 G CA 1.648 46.882 45.100 0.223 0.000 0.754 47 G HN 1.028 nan 8.290 nan 0.000 0.583 48 G N 0.312 109.234 108.800 0.203 0.000 2.440 48 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 48 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 48 G C 1.831 176.829 174.900 0.164 0.000 1.154 48 G CA 1.227 46.442 45.100 0.192 0.000 0.767 48 G HN 0.438 nan 8.290 nan 0.000 0.552 49 S N 0.659 116.485 115.700 0.210 0.000 2.803 49 S HA 0.394 4.864 4.470 -0.000 0.000 0.226 49 S C 1.374 175.903 174.600 -0.119 0.000 0.962 49 S CA 0.788 59.054 58.200 0.111 0.000 0.968 49 S CB -0.390 62.943 63.200 0.221 0.000 0.786 49 S HN 1.142 nan 8.310 nan 0.000 0.527 50 G N 2.187 110.979 108.800 -0.013 0.000 2.952 50 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 50 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 50 G C -0.088 174.889 174.900 0.128 0.000 1.462 50 G CA -0.523 44.502 45.100 -0.125 0.000 1.157 50 G HN 0.627 nan 8.290 nan 0.000 0.544 51 F N 2.245 122.243 119.950 0.080 0.000 2.216 51 F HA 0.255 4.782 4.527 -0.000 0.000 0.442 51 F C 0.940 176.777 175.800 0.062 0.000 0.870 51 F CA 0.099 58.140 58.000 0.070 0.000 1.084 51 F CB -0.202 38.850 39.000 0.088 0.000 0.839 51 F HN 0.471 nan 8.300 nan 0.000 0.524 52 R N 2.481 123.133 120.500 0.253 0.000 2.939 52 R HA 0.794 5.134 4.340 -0.000 0.000 0.254 52 R C 0.613 176.974 176.300 0.101 0.000 1.123 52 R CA -0.351 55.840 56.100 0.151 0.000 1.020 52 R CB 1.183 31.550 30.300 0.112 0.000 1.206 52 R HN 1.034 nan 8.270 nan 0.000 0.491 53 G N 0.216 109.056 108.800 0.068 0.000 2.499 53 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.232 53 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.232 53 G C 0.555 175.476 174.900 0.034 0.000 1.251 53 G CA 0.370 45.498 45.100 0.046 0.000 0.917 53 G HN 0.674 nan 8.290 nan 0.000 0.580 54 S N 0.263 115.977 115.700 0.025 0.000 2.555 54 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 54 S C 2.062 176.659 174.600 -0.004 0.000 0.978 54 S CA 1.512 59.719 58.200 0.013 0.000 0.934 54 S CB -0.100 63.106 63.200 0.010 0.000 0.766 54 S HN 0.672 nan 8.310 nan 0.000 0.533 55 R N 2.251 122.756 120.500 0.009 0.000 2.066 55 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 55 R C 2.356 178.579 176.300 -0.129 0.000 1.131 55 R CA 1.768 57.862 56.100 -0.010 0.000 0.955 55 R CB -0.477 29.888 30.300 0.109 0.000 0.851 55 R HN 0.812 nan 8.270 nan 0.000 0.432 56 K N 0.263 120.618 120.400 -0.075 0.000 2.432 56 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 56 K C 1.005 177.541 176.600 -0.107 0.000 1.038 56 K CA 1.083 57.280 56.287 -0.151 0.000 0.986 56 K CB 0.207 32.715 32.500 0.014 0.000 0.782 56 K HN -0.142 nan 8.250 nan 0.000 0.485 57 S N 1.198 116.865 115.700 -0.054 0.000 2.701 57 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 57 S C 0.378 174.960 174.600 -0.030 0.000 0.954 57 S CA 0.219 58.409 58.200 -0.016 0.000 0.936 57 S CB -0.244 62.968 63.200 0.021 0.000 0.777 57 S HN 0.590 nan 8.310 nan 0.000 0.518 58 T N -0.784 113.726 114.554 -0.074 0.000 2.945 58 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 58 T C -2.064 172.619 174.700 -0.028 0.000 1.025 58 T CA -2.105 59.971 62.100 -0.041 0.000 1.039 58 T CB 1.969 70.817 68.868 -0.035 0.000 1.068 58 T HN -0.169 nan 8.240 nan 0.000 0.497 59 P HA -0.098 nan 4.420 nan 0.000 0.214 59 P C 1.529 178.850 177.300 0.034 0.000 1.162 59 P CA 0.935 64.041 63.100 0.010 0.000 0.879 59 P CB -0.178 31.537 31.700 0.026 0.000 0.786 60 F N 1.791 121.702 119.950 -0.064 0.000 2.063 60 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 60 F C 2.317 178.071 175.800 -0.077 0.000 1.105 60 F CA 2.535 60.510 58.000 -0.042 0.000 1.215 60 F CB -1.025 37.960 39.000 -0.026 0.000 0.972 60 F HN -0.049 nan 8.300 nan 0.000 0.483 61 A N 0.419 123.275 122.820 0.060 0.000 1.940 61 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 61 A C 2.386 179.871 177.584 -0.165 0.000 1.176 61 A CA 2.074 53.925 52.037 -0.310 0.000 0.631 61 A CB -1.650 16.962 19.000 -0.647 0.000 0.814 61 A HN 0.645 nan 8.150 nan 0.000 0.446 62 A N -0.714 122.039 122.820 -0.112 0.000 1.930 62 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 62 A C 2.154 179.695 177.584 -0.072 0.000 1.175 62 A CA 1.812 53.812 52.037 -0.062 0.000 0.627 62 A CB -0.578 18.390 19.000 -0.053 0.000 0.815 62 A HN 0.723 nan 8.150 nan 0.000 0.443 63 Q N -0.042 119.678 119.800 -0.135 0.000 1.956 63 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 63 Q C 1.963 177.880 176.000 -0.139 0.000 0.998 63 Q CA 2.966 58.675 55.803 -0.156 0.000 0.855 63 Q CB -0.592 27.996 28.738 -0.249 0.000 0.928 63 Q HN 0.580 nan 8.270 nan 0.000 0.418 64 V N 0.494 120.276 119.914 -0.221 0.000 2.660 64 V HA -0.256 3.864 4.120 -0.000 0.000 0.257 64 V C 1.926 178.039 176.094 0.032 0.000 1.088 64 V CA 2.228 64.476 62.300 -0.086 0.000 1.106 64 V CB -0.968 30.853 31.823 -0.003 0.000 0.686 64 V HN 0.564 nan 8.190 nan 0.000 0.481 65 A N 0.482 123.333 122.820 0.053 0.000 1.832 65 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 65 A C 2.599 180.218 177.584 0.057 0.000 1.200 65 A CA 2.263 54.352 52.037 0.087 0.000 0.610 65 A CB -1.466 17.587 19.000 0.089 0.000 0.842 65 A HN 1.063 nan 8.150 nan 0.000 0.444 66 A N -0.302 122.534 122.820 0.026 0.000 1.927 66 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 66 A C 1.911 179.515 177.584 0.033 0.000 1.185 66 A CA 2.084 54.133 52.037 0.019 0.000 0.639 66 A CB -0.710 18.286 19.000 -0.007 0.000 0.820 66 A HN 0.689 nan 8.150 nan 0.000 0.451 67 E N -0.749 119.462 120.200 0.018 0.000 2.017 67 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 67 E C 2.297 178.918 176.600 0.036 0.000 0.997 67 E CA 1.236 57.651 56.400 0.024 0.000 0.804 67 E CB -0.214 29.483 29.700 -0.006 0.000 0.757 67 E HN 0.528 nan 8.360 nan 0.000 0.448 68 R N 0.032 120.552 120.500 0.033 0.000 2.241 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.224 68 R C 2.381 178.700 176.300 0.033 0.000 1.101 68 R CA 0.713 56.830 56.100 0.030 0.000 0.995 68 R CB -0.436 29.885 30.300 0.035 0.000 0.870 68 R HN 0.293 nan 8.270 nan 0.000 0.463 69 C N 0.102 119.433 119.300 0.052 0.000 2.485 69 C HA 0.187 4.647 4.460 -0.000 0.000 0.278 69 C C 2.840 177.876 174.990 0.075 0.000 1.356 69 C CA 0.544 59.595 59.018 0.056 0.000 1.747 69 C CB -0.636 27.144 27.740 0.067 0.000 2.001 69 C HN 0.544 nan 8.230 nan 0.000 0.501 70 A N -0.157 122.729 122.820 0.110 0.000 1.933 70 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 70 A C 1.216 178.881 177.584 0.134 0.000 1.175 70 A CA 1.618 53.780 52.037 0.208 0.000 0.628 70 A CB -0.597 18.542 19.000 0.232 0.000 0.814 70 A HN 0.733 nan 8.150 nan 0.000 0.444 71 D N -1.906 118.538 120.400 0.073 0.000 2.354 71 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 71 D C 0.794 177.111 176.300 0.030 0.000 1.138 71 D CA 0.781 54.806 54.000 0.041 0.000 0.958 71 D CB 0.995 41.806 40.800 0.018 0.000 1.144 71 D HN 0.838 nan 8.370 nan 0.000 0.458 72 A N 1.072 123.904 122.820 0.020 0.000 2.847 72 A HA -0.203 4.117 4.320 -0.000 0.000 0.263 72 A C 1.017 178.625 177.584 0.041 0.000 1.391 72 A CA 1.875 53.915 52.037 0.005 0.000 0.866 72 A CB -2.163 16.806 19.000 -0.051 0.000 1.057 72 A HN 1.147 nan 8.150 nan 0.000 0.673 73 V N -5.457 114.513 119.914 0.093 0.000 3.071 73 V HA 0.360 4.480 4.120 -0.000 0.000 0.244 73 V C 1.321 177.547 176.094 0.219 0.000 1.644 73 V CA 1.284 63.666 62.300 0.138 0.000 1.090 73 V CB -0.505 31.357 31.823 0.065 0.000 0.981 73 V HN 0.371 nan 8.190 nan 0.000 0.422 74 K N 0.778 121.278 120.400 0.167 0.000 2.574 74 K HA -0.006 4.314 4.320 -0.000 0.000 0.193 74 K C 1.724 178.401 176.600 0.127 0.000 1.035 74 K CA 0.887 57.257 56.287 0.138 0.000 0.982 74 K CB -0.009 32.514 32.500 0.039 0.000 0.795 74 K HN 0.586 nan 8.250 nan 0.000 0.491 75 E N -0.275 120.023 120.200 0.163 0.000 2.204 75 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 75 E C 0.828 177.444 176.600 0.028 0.000 0.990 75 E CA 1.094 57.536 56.400 0.070 0.000 0.821 75 E CB -0.002 29.713 29.700 0.025 0.000 0.750 75 E HN 0.467 nan 8.360 nan 0.000 0.477 76 Y N 0.086 120.396 120.300 0.017 0.000 2.529 76 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 76 Y C 1.255 177.167 175.900 0.021 0.000 1.177 76 Y CA 0.392 58.504 58.100 0.021 0.000 1.305 76 Y CB -0.029 38.451 38.460 0.033 0.000 1.047 76 Y HN -0.033 nan 8.280 nan 0.000 0.522 77 G N 2.103 110.997 108.800 0.155 0.000 2.392 77 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 77 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 77 G C -0.340 174.612 174.900 0.086 0.000 0.920 77 G CA 0.236 45.380 45.100 0.074 0.000 1.316 77 G HN 0.433 nan 8.290 nan 0.000 0.416 78 I N -0.919 119.707 120.570 0.094 0.000 2.465 78 I HA 0.635 4.805 4.170 -0.000 0.000 0.291 78 I C 0.476 176.635 176.117 0.070 0.000 1.014 78 I CA -1.462 59.928 61.300 0.150 0.000 1.093 78 I CB 1.924 40.087 38.000 0.271 0.000 1.267 78 I HN 0.089 nan 8.210 nan 0.000 0.431 79 K N 3.231 123.679 120.400 0.081 0.000 2.214 79 K HA 0.138 4.458 4.320 -0.000 0.000 0.210 79 K C 0.179 176.900 176.600 0.201 0.000 1.036 79 K CA 0.824 57.107 56.287 -0.006 0.000 0.958 79 K CB 0.033 32.528 32.500 -0.009 0.000 0.973 79 K HN 0.813 nan 8.250 nan 0.000 0.466 80 N N 1.691 120.515 118.700 0.206 0.000 2.362 80 N HA 0.397 5.137 4.740 -0.000 0.000 0.298 80 N C -0.714 174.883 175.510 0.145 0.000 1.048 80 N CA -0.774 52.397 53.050 0.202 0.000 0.858 80 N CB 1.440 39.985 38.487 0.096 0.000 1.218 80 N HN 0.197 nan 8.380 nan 0.000 0.488 81 L N -2.118 119.143 121.223 0.064 0.000 2.469 81 L HA 0.714 5.054 4.340 -0.000 0.000 0.256 81 L C -0.843 175.964 176.870 -0.106 0.000 1.006 81 L CA -1.050 53.746 54.840 -0.073 0.000 0.832 81 L CB 2.324 44.243 42.059 -0.234 0.000 1.421 81 L HN 0.410 nan 8.230 nan 0.000 0.410 82 E N 1.610 121.738 120.200 -0.121 0.000 2.248 82 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 82 E C -0.962 175.542 176.600 -0.161 0.000 1.008 82 E CA -0.854 55.478 56.400 -0.113 0.000 0.856 82 E CB 2.715 32.364 29.700 -0.085 0.000 1.120 82 E HN 0.447 nan 8.360 nan 0.000 0.397 83 V N 2.794 122.632 119.914 -0.126 0.000 2.417 83 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 83 V C -0.060 175.976 176.094 -0.098 0.000 1.024 83 V CA -0.524 61.698 62.300 -0.130 0.000 0.861 83 V CB 1.086 32.849 31.823 -0.100 0.000 0.985 83 V HN 0.619 nan 8.190 nan 0.000 0.436 84 M N 5.515 125.056 119.600 -0.098 0.000 2.043 84 M HA 0.464 4.944 4.480 -0.000 0.000 0.322 84 M C -0.904 175.393 176.300 -0.005 0.000 0.962 84 M CA -0.565 54.718 55.300 -0.028 0.000 0.927 84 M CB 1.747 34.368 32.600 0.035 0.000 1.466 84 M HN 0.346 nan 8.290 nan 0.000 0.412 85 V N 3.422 123.320 119.914 -0.027 0.000 2.546 85 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 85 V C 0.053 176.111 176.094 -0.061 0.000 1.050 85 V CA -0.453 61.820 62.300 -0.046 0.000 0.981 85 V CB 1.368 33.157 31.823 -0.058 0.000 0.990 85 V HN 0.715 nan 8.190 nan 0.000 0.474 86 K N 2.343 122.680 120.400 -0.104 0.000 2.468 86 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 86 K C -0.057 176.386 176.600 -0.262 0.000 0.932 86 K CA 0.254 56.438 56.287 -0.171 0.000 0.794 86 K CB 2.025 34.409 32.500 -0.192 0.000 1.241 86 K HN 1.165 nan 8.250 nan 0.000 0.428 87 G N 3.498 112.157 108.800 -0.236 0.000 2.746 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 87 G C -2.914 171.850 174.900 -0.227 0.000 1.350 87 G CA -0.642 44.310 45.100 -0.246 0.000 0.837 87 G HN 0.432 nan 8.290 nan 0.000 0.564 88 P HA 0.581 nan 4.420 nan 0.000 0.325 88 P C 0.997 177.971 177.300 -0.544 0.000 1.382 88 P CA 1.444 64.319 63.100 -0.376 0.000 0.863 88 P CB -0.008 31.446 31.700 -0.409 0.000 2.140 89 G N 0.162 108.443 108.800 -0.864 0.000 2.870 89 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.685 89 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.685 89 G C -2.627 172.086 174.900 -0.310 0.000 1.556 89 G CA -0.417 44.249 45.100 -0.723 0.000 1.042 89 G HN 0.564 nan 8.290 nan 0.000 0.592 90 P HA 0.339 nan 4.420 nan 0.000 0.270 90 P C 1.182 178.428 177.300 -0.091 0.000 1.223 90 P CA 1.575 64.616 63.100 -0.098 0.000 0.785 90 P CB 0.506 32.176 31.700 -0.050 0.000 0.923 91 G N 1.530 110.291 108.800 -0.066 0.000 2.184 91 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 91 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 91 G C 1.133 175.992 174.900 -0.068 0.000 0.975 91 G CA 0.492 45.557 45.100 -0.059 0.000 0.642 91 G HN 0.681 nan 8.290 nan 0.000 0.536 92 R N 0.641 121.088 120.500 -0.088 0.000 2.276 92 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 92 R C 1.883 178.142 176.300 -0.069 0.000 1.017 92 R CA 1.718 57.762 56.100 -0.093 0.000 1.010 92 R CB -0.064 30.160 30.300 -0.126 0.000 0.900 92 R HN 0.657 nan 8.270 nan 0.000 0.469 93 E N -1.277 118.889 120.200 -0.057 0.000 2.713 93 E HA -0.044 4.306 4.350 -0.000 0.000 0.201 93 E C 1.462 178.040 176.600 -0.035 0.000 0.935 93 E CA 0.485 56.859 56.400 -0.042 0.000 1.273 93 E CB -0.200 29.479 29.700 -0.035 0.000 1.221 93 E HN 0.132 nan 8.360 nan 0.000 0.547 94 S N 0.183 115.864 115.700 -0.033 0.000 2.399 94 S HA -0.281 4.189 4.470 -0.000 0.000 0.235 94 S C 2.091 176.669 174.600 -0.036 0.000 1.063 94 S CA 2.515 60.697 58.200 -0.029 0.000 1.070 94 S CB -0.999 62.185 63.200 -0.026 0.000 0.904 94 S HN 0.434 nan 8.310 nan 0.000 0.456 95 T N 0.853 115.382 114.554 -0.042 0.000 2.849 95 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 95 T C 1.666 176.342 174.700 -0.039 0.000 1.066 95 T CA 1.487 63.563 62.100 -0.041 0.000 1.130 95 T CB -0.643 68.202 68.868 -0.038 0.000 0.864 95 T HN 0.679 nan 8.240 nan 0.000 0.481 96 I N -0.494 120.053 120.570 -0.039 0.000 2.400 96 I HA 0.152 4.322 4.170 -0.000 0.000 0.248 96 I C 2.302 178.407 176.117 -0.020 0.000 1.109 96 I CA 0.728 62.005 61.300 -0.038 0.000 1.425 96 I CB -0.498 37.478 38.000 -0.040 0.000 1.094 96 I HN -0.079 nan 8.210 nan 0.000 0.425 97 R N 2.208 122.698 120.500 -0.016 0.000 2.196 97 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 97 R C 2.318 178.619 176.300 0.002 0.000 1.113 97 R CA 2.247 58.344 56.100 -0.006 0.000 0.899 97 R CB -1.832 28.463 30.300 -0.008 0.000 0.863 97 R HN 0.564 nan 8.270 nan 0.000 0.430 98 A N 0.539 123.354 122.820 -0.008 0.000 2.234 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 98 A C 2.079 179.681 177.584 0.029 0.000 1.167 98 A CA 0.962 52.999 52.037 -0.001 0.000 0.698 98 A CB -0.289 18.694 19.000 -0.029 0.000 0.779 98 A HN 0.219 nan 8.150 nan 0.000 0.475 99 L N -0.194 121.045 121.223 0.026 0.000 2.265 99 L HA 0.040 4.380 4.340 -0.000 0.000 0.195 99 L C 2.239 179.177 176.870 0.114 0.000 1.083 99 L CA 1.625 56.496 54.840 0.051 0.000 0.798 99 L CB -0.702 41.333 42.059 -0.040 0.000 0.989 99 L HN 0.539 nan 8.230 nan 0.000 0.472 100 N N 1.106 119.842 118.700 0.061 0.000 2.011 100 N HA -0.198 4.542 4.740 -0.000 0.000 0.199 100 N C 0.752 176.317 175.510 0.092 0.000 1.047 100 N CA 1.630 54.728 53.050 0.080 0.000 0.863 100 N CB -0.255 38.253 38.487 0.035 0.000 1.056 100 N HN 0.298 nan 8.380 nan 0.000 0.427 101 A N -0.384 122.470 122.820 0.058 0.000 2.915 101 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 101 A C 0.623 178.237 177.584 0.051 0.000 1.632 101 A CA 0.392 52.456 52.037 0.044 0.000 1.337 101 A CB -0.603 18.413 19.000 0.026 0.000 1.111 101 A HN 0.679 nan 8.150 nan 0.000 0.569 102 A N 0.562 123.420 122.820 0.063 0.000 2.552 102 A HA 0.489 4.809 4.320 -0.000 0.000 0.177 102 A C 1.090 178.670 177.584 -0.006 0.000 1.677 102 A CA 0.610 52.680 52.037 0.056 0.000 1.096 102 A CB -0.425 18.644 19.000 0.115 0.000 1.174 102 A HN 2.274 nan 8.150 nan 0.000 0.435 103 G N -1.157 107.617 108.800 -0.043 0.000 2.161 103 G HA2 0.061 4.021 3.960 -0.000 0.000 0.140 103 G HA3 0.061 4.021 3.960 -0.000 0.000 0.140 103 G C -0.540 174.122 174.900 -0.397 0.000 1.040 103 G CA -0.036 44.937 45.100 -0.211 0.000 0.735 103 G HN 0.559 nan 8.290 nan 0.000 0.496 104 F N 0.529 120.474 119.950 -0.007 0.000 2.518 104 F HA 0.580 5.107 4.527 0.000 0.000 0.323 104 F C 0.648 176.442 175.800 -0.010 0.000 1.129 104 F CA -1.123 56.871 58.000 -0.010 0.000 0.920 104 F CB 1.907 40.899 39.000 -0.014 0.000 1.160 104 F HN -0.003 nan 8.300 nan 0.000 0.440 105 R N 5.500 126.115 120.500 0.191 0.000 3.701 105 R HA 0.218 4.558 4.340 -0.000 0.000 0.210 105 R C 0.000 176.365 176.300 0.107 0.000 1.598 105 R CA -0.311 55.855 56.100 0.110 0.000 1.427 105 R CB -0.284 30.056 30.300 0.067 0.000 1.339 105 R HN 0.717 nan 8.270 nan 0.000 0.720 106 I N 4.170 124.796 120.570 0.095 0.000 2.845 106 I HA -0.088 4.082 4.170 -0.000 0.000 0.290 106 I C 0.179 176.303 176.117 0.012 0.000 1.202 106 I CA 1.057 62.375 61.300 0.029 0.000 1.406 106 I CB 0.792 38.790 38.000 -0.004 0.000 1.383 106 I HN 0.548 nan 8.210 nan 0.000 0.549 107 T N 7.658 122.212 114.554 0.001 0.000 2.671 107 T HA 0.006 4.356 4.350 -0.000 0.000 0.250 107 T C 0.440 175.134 174.700 -0.011 0.000 1.068 107 T CA 0.861 62.961 62.100 -0.001 0.000 1.177 107 T CB -0.255 68.611 68.868 -0.002 0.000 0.876 107 T HN 0.752 nan 8.240 nan 0.000 0.405 108 N N -0.003 118.683 118.700 -0.023 0.000 2.295 108 N HA 0.557 5.297 4.740 -0.000 0.000 0.293 108 N C -1.396 174.093 175.510 -0.035 0.000 1.040 108 N CA -0.450 52.586 53.050 -0.024 0.000 0.840 108 N CB 2.206 40.681 38.487 -0.019 0.000 1.468 108 N HN 0.180 nan 8.380 nan 0.000 0.478 109 I N 1.175 121.727 120.570 -0.030 0.000 2.664 109 I HA 0.492 4.662 4.170 -0.000 0.000 0.308 109 I C 0.194 176.294 176.117 -0.029 0.000 0.984 109 I CA -0.277 61.002 61.300 -0.035 0.000 1.213 109 I CB 1.626 39.607 38.000 -0.031 0.000 1.379 109 I HN 0.647 nan 8.210 nan 0.000 0.501 110 T N -0.157 114.379 114.554 -0.030 0.000 2.957 110 T HA 0.247 4.597 4.350 -0.000 0.000 0.336 110 T C -1.401 173.285 174.700 -0.024 0.000 1.462 110 T CA -0.973 61.114 62.100 -0.022 0.000 1.073 110 T CB 1.981 70.839 68.868 -0.016 0.000 1.319 110 T HN 0.542 nan 8.240 nan 0.000 0.485 111 D N 1.530 121.917 120.400 -0.021 0.000 2.256 111 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 111 D C 0.948 177.236 176.300 -0.021 0.000 1.062 111 D CA -0.610 53.374 54.000 -0.026 0.000 0.832 111 D CB 1.954 42.736 40.800 -0.029 0.000 1.135 111 D HN 0.697 nan 8.370 nan 0.000 0.484 112 V N 0.690 120.589 119.914 -0.025 0.000 3.346 112 V HA 0.195 4.315 4.120 -0.000 0.000 0.309 112 V C 0.871 176.943 176.094 -0.037 0.000 1.457 112 V CA 0.064 62.352 62.300 -0.020 0.000 1.069 112 V CB -0.592 31.229 31.823 -0.003 0.000 0.944 112 V HN 0.639 nan 8.190 nan 0.000 0.449 113 T N 1.265 115.786 114.554 -0.053 0.000 2.778 113 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 113 T C -1.914 172.756 174.700 -0.050 0.000 0.983 113 T CA -0.370 61.688 62.100 -0.070 0.000 1.193 113 T CB -0.190 68.630 68.868 -0.080 0.000 0.938 113 T HN 0.424 nan 8.240 nan 0.000 0.523 114 P HA 0.322 nan 4.420 nan 0.000 0.269 114 P C -0.543 176.728 177.300 -0.049 0.000 1.209 114 P CA -0.503 62.567 63.100 -0.050 0.000 0.776 114 P CB 0.333 32.004 31.700 -0.048 0.000 0.876 115 I N 3.580 124.109 120.570 -0.069 0.000 2.542 115 I HA 0.198 4.368 4.170 -0.000 0.000 0.278 115 I C -2.193 173.837 176.117 -0.145 0.000 1.069 115 I CA -2.560 58.705 61.300 -0.059 0.000 1.100 115 I CB 0.955 38.952 38.000 -0.006 0.000 1.204 115 I HN 0.232 nan 8.210 nan 0.000 0.470 116 P HA 0.125 nan 4.420 nan 0.000 0.268 116 P C -0.013 177.238 177.300 -0.083 0.000 1.204 116 P CA 0.008 63.016 63.100 -0.154 0.000 0.768 116 P CB 0.570 32.233 31.700 -0.062 0.000 0.842 117 H N 2.325 121.394 119.070 -0.001 0.000 3.109 117 H HA 0.111 4.667 4.556 -0.000 0.000 0.298 117 H C 0.266 175.594 175.328 -0.001 0.000 1.248 117 H CA -0.163 55.884 56.048 -0.001 0.000 1.204 117 H CB -1.498 28.263 29.762 -0.001 0.000 1.367 117 H HN 0.551 nan 8.280 nan 0.000 0.592 118 N N 0.111 118.862 118.700 0.084 0.000 2.643 118 N HA -0.130 4.610 4.740 -0.000 0.000 0.267 118 N C 0.888 176.417 175.510 0.032 0.000 1.158 118 N CA 0.285 53.363 53.050 0.046 0.000 0.684 118 N CB -0.578 37.936 38.487 0.045 0.000 0.879 118 N HN 0.636 nan 8.380 nan 0.000 0.553 119 G N -0.241 108.567 108.800 0.013 0.000 2.726 119 G HA2 0.137 4.097 3.960 -0.000 0.000 0.221 119 G HA3 0.137 4.097 3.960 -0.000 0.000 0.221 119 G C 0.533 175.435 174.900 0.003 0.000 1.327 119 G CA 0.584 45.688 45.100 0.006 0.000 0.884 119 G HN 0.518 nan 8.290 nan 0.000 0.581 120 C N 0.502 119.801 119.300 -0.003 0.000 2.382 120 C HA 0.666 5.126 4.460 -0.000 0.000 0.363 120 C C 0.681 175.671 174.990 -0.000 0.000 1.213 120 C CA -0.922 58.095 59.018 -0.002 0.000 2.363 120 C CB 0.999 28.736 27.740 -0.005 0.000 2.397 120 C HN 0.516 nan 8.230 nan 0.000 0.573 121 R N 2.840 123.339 120.500 -0.000 0.000 2.267 121 R HA 0.326 4.666 4.340 -0.000 0.000 0.319 121 R C -1.986 174.313 176.300 -0.002 0.000 1.067 121 R CA -0.540 55.559 56.100 -0.000 0.000 0.936 121 R CB 0.402 30.701 30.300 -0.001 0.000 1.006 121 R HN 0.655 nan 8.270 nan 0.000 0.452 122 P HA 0.278 nan 4.420 nan 0.000 0.274 122 P C -2.584 174.713 177.300 -0.005 0.000 1.246 122 P CA -1.243 61.855 63.100 -0.003 0.000 0.795 122 P CB -0.153 31.546 31.700 -0.002 0.000 1.006 123 P HA 0.054 nan 4.420 nan 0.000 0.265 123 P C 1.031 178.324 177.300 -0.012 0.000 1.193 123 P CA -0.031 63.063 63.100 -0.009 0.000 0.765 123 P CB 0.517 32.210 31.700 -0.011 0.000 0.823 124 K N 3.335 123.728 120.400 -0.011 0.000 1.969 124 K HA -0.101 4.219 4.320 -0.000 0.000 0.220 124 K C 0.802 177.392 176.600 -0.016 0.000 1.040 124 K CA 1.277 57.557 56.287 -0.012 0.000 0.981 124 K CB -0.472 32.022 32.500 -0.010 0.000 0.746 124 K HN 0.523 nan 8.250 nan 0.000 0.444 125 K N 1.533 121.924 120.400 -0.016 0.000 2.508 125 K HA -0.131 4.189 4.320 -0.000 0.000 0.273 125 K C -0.375 176.211 176.600 -0.024 0.000 0.964 125 K CA 0.796 57.072 56.287 -0.018 0.000 0.948 125 K CB 0.362 32.852 32.500 -0.015 0.000 0.917 125 K HN 0.320 nan 8.250 nan 0.000 0.512 126 R N 1.191 121.676 120.500 -0.025 0.000 2.106 126 R HA -0.042 4.298 4.340 -0.000 0.000 0.188 126 R C -1.017 175.266 176.300 -0.028 0.000 0.791 126 R CA -0.337 55.744 56.100 -0.031 0.000 0.665 126 R CB -0.660 29.614 30.300 -0.042 0.000 1.453 126 R HN 0.578 nan 8.270 nan 0.000 0.419 127 R N 1.162 121.649 120.500 -0.022 0.000 2.387 127 R HA 0.237 4.577 4.340 -0.000 0.000 0.321 127 R C 0.433 176.722 176.300 -0.019 0.000 1.174 127 R CA 0.208 56.297 56.100 -0.019 0.000 1.002 127 R CB 0.248 30.539 30.300 -0.015 0.000 1.028 127 R HN 0.194 nan 8.270 nan 0.000 0.482 128 V N 0.000 119.901 119.914 -0.022 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 128 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556