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 2i2p_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 0.000 176.108 176.300 -0.319 0.000 0.893 12 R CA 0.000 55.957 56.100 -0.239 0.000 0.921 12 R CB 0.000 30.098 30.300 -0.337 0.000 0.687 13 K N 1.601 121.668 120.400 -0.555 0.000 2.152 13 K HA -0.058 4.262 4.320 0.000 0.000 0.206 13 K C -0.537 175.935 176.600 -0.214 0.000 1.048 13 K CA 1.183 57.263 56.287 -0.344 0.000 0.933 13 K CB 0.089 32.369 32.500 -0.366 0.000 0.721 13 K HN 0.190 nan 8.250 nan 0.000 0.447 14 Q N -0.794 118.878 119.800 -0.213 0.000 2.389 14 Q HA -0.134 4.206 4.340 0.000 0.000 0.320 14 Q C 0.238 176.215 176.000 -0.038 0.000 1.284 14 Q CA 0.354 56.109 55.803 -0.079 0.000 0.829 14 Q CB -1.541 27.163 28.738 -0.058 0.000 0.948 14 Q HN 0.106 nan 8.270 nan 0.000 0.310 15 V N -0.302 119.620 119.914 0.014 0.000 2.908 15 V HA -0.040 4.080 4.120 0.000 0.000 0.240 15 V C 1.518 177.643 176.094 0.052 0.000 1.117 15 V CA 1.066 63.390 62.300 0.040 0.000 1.133 15 V CB 0.139 32.011 31.823 0.082 0.000 0.857 15 V HN 0.836 nan 8.190 nan 0.000 0.478 16 S N -0.222 115.521 115.700 0.072 0.000 1.998 16 S HA -0.277 4.193 4.470 0.000 0.000 0.225 16 S C 0.173 174.824 174.600 0.086 0.000 1.062 16 S CA 1.967 60.209 58.200 0.069 0.000 1.630 16 S CB -1.155 62.068 63.200 0.038 0.000 2.147 16 S HN 0.754 nan 8.310 nan 0.000 0.569 17 D N 1.605 122.048 120.400 0.072 0.000 2.464 17 D HA 0.622 5.262 4.640 0.000 0.000 0.243 17 D C 0.230 176.571 176.300 0.067 0.000 1.104 17 D CA 0.488 54.528 54.000 0.065 0.000 0.883 17 D CB 1.177 42.003 40.800 0.043 0.000 1.050 17 D HN 0.524 nan 8.370 nan 0.000 0.524 18 G N 0.074 108.919 108.800 0.076 0.000 3.015 18 G HA2 0.683 4.643 3.960 0.000 0.000 0.281 18 G HA3 0.683 4.643 3.960 0.000 0.000 0.281 18 G C -0.701 174.205 174.900 0.011 0.000 1.386 18 G CA -0.642 44.495 45.100 0.062 0.000 0.959 18 G HN 0.258 nan 8.290 nan 0.000 0.522 19 V N -1.238 118.672 119.914 -0.008 0.000 3.229 19 V HA 0.921 5.041 4.120 0.000 0.000 0.310 19 V C 0.228 176.257 176.094 -0.107 0.000 1.206 19 V CA -0.438 61.804 62.300 -0.098 0.000 1.051 19 V CB 1.659 33.387 31.823 -0.158 0.000 1.183 19 V HN 1.729 nan 8.190 nan 0.000 0.466 20 A N -0.098 122.605 122.820 -0.196 0.000 2.517 20 A HA 0.533 4.853 4.320 0.000 0.000 0.300 20 A C -0.893 176.632 177.584 -0.098 0.000 1.225 20 A CA -0.590 51.388 52.037 -0.097 0.000 0.883 20 A CB -0.472 18.421 19.000 -0.178 0.000 1.459 20 A HN 0.952 nan 8.150 nan 0.000 0.437 21 H N 0.369 119.429 119.070 -0.017 0.000 2.790 21 H HA 0.502 5.058 4.556 0.000 0.000 0.358 21 H C -0.175 175.161 175.328 0.013 0.000 1.103 21 H CA 0.272 56.320 56.048 0.000 0.000 1.426 21 H CB 0.436 30.207 29.762 0.014 0.000 1.424 21 H HN 0.486 nan 8.280 nan 0.000 0.599 22 I N 1.498 122.146 120.570 0.129 0.000 2.382 22 I HA 0.115 4.285 4.170 0.000 0.000 0.286 22 I C -0.295 175.885 176.117 0.105 0.000 1.002 22 I CA -0.437 60.916 61.300 0.089 0.000 1.135 22 I CB 0.946 38.961 38.000 0.025 0.000 1.288 22 I HN 0.596 nan 8.210 nan 0.000 0.448 23 H N 6.088 125.172 119.070 0.023 0.000 2.787 23 H HA 0.719 5.275 4.556 0.000 0.000 0.275 23 H C -0.417 174.902 175.328 -0.015 0.000 1.183 23 H CA -0.546 55.503 56.048 0.001 0.000 1.290 23 H CB 0.732 30.491 29.762 -0.005 0.000 1.438 23 H HN 0.708 nan 8.280 nan 0.000 0.487 24 A N 4.649 127.264 122.820 -0.342 0.000 2.478 24 A HA 0.409 4.730 4.320 0.000 0.000 0.327 24 A C -0.082 177.226 177.584 -0.461 0.000 1.431 24 A CA -0.343 51.507 52.037 -0.312 0.000 1.014 24 A CB -0.327 18.547 19.000 -0.211 0.000 1.143 24 A HN 0.738 nan 8.150 nan 0.000 0.532 25 S N 1.481 116.941 115.700 -0.400 0.000 2.541 25 S HA 0.543 5.013 4.470 0.000 0.000 0.283 25 S C 0.502 175.017 174.600 -0.142 0.000 1.196 25 S CA -0.510 57.525 58.200 -0.276 0.000 1.062 25 S CB 0.314 63.459 63.200 -0.091 0.000 1.009 25 S HN 0.431 nan 8.310 nan 0.000 0.502 26 F N 2.079 122.003 119.950 -0.043 0.000 2.257 26 F HA -0.181 4.346 4.527 0.000 0.000 0.302 26 F C 1.792 177.593 175.800 0.003 0.000 1.056 26 F CA 1.715 59.706 58.000 -0.015 0.000 1.353 26 F CB -0.599 38.396 39.000 -0.009 0.000 1.064 26 F HN 0.615 nan 8.300 nan 0.000 0.520 27 N N -2.059 116.741 118.700 0.166 0.000 2.332 27 N HA 0.080 4.820 4.740 0.000 0.000 0.190 27 N C 0.045 175.609 175.510 0.090 0.000 1.117 27 N CA -0.017 53.105 53.050 0.120 0.000 0.883 27 N CB 0.346 38.898 38.487 0.109 0.000 1.089 27 N HN 0.094 nan 8.380 nan 0.000 0.480 28 N N -1.306 117.437 118.700 0.070 0.000 3.039 28 N HA 0.455 5.195 4.740 0.000 0.000 0.257 28 N C -2.049 173.490 175.510 0.048 0.000 1.497 28 N CA -0.365 52.729 53.050 0.073 0.000 0.861 28 N CB 1.666 40.206 38.487 0.088 0.000 1.479 28 N HN -0.200 nan 8.380 nan 0.000 0.547 29 T N 0.617 115.217 114.554 0.077 0.000 3.097 29 T HA 0.591 4.941 4.350 0.000 0.000 0.332 29 T C -1.379 173.393 174.700 0.120 0.000 1.269 29 T CA -0.389 61.756 62.100 0.074 0.000 1.076 29 T CB 0.606 69.494 68.868 0.032 0.000 1.209 29 T HN 0.529 nan 8.240 nan 0.000 0.474 30 I N -0.160 120.506 120.570 0.160 0.000 2.498 30 I HA 0.809 4.979 4.170 0.000 0.000 0.290 30 I C -0.772 175.434 176.117 0.149 0.000 1.032 30 I CA -1.114 60.282 61.300 0.160 0.000 1.073 30 I CB 1.790 39.876 38.000 0.142 0.000 1.251 30 I HN 0.310 nan 8.210 nan 0.000 0.426 31 V N 4.460 124.456 119.914 0.136 0.000 2.318 31 V HA 0.434 4.554 4.120 0.000 0.000 0.271 31 V C 0.367 176.537 176.094 0.127 0.000 1.030 31 V CA -0.200 62.162 62.300 0.103 0.000 0.844 31 V CB 0.998 32.851 31.823 0.051 0.000 1.015 31 V HN 0.892 nan 8.190 nan 0.000 0.460 32 T N 6.733 121.368 114.554 0.136 0.000 2.821 32 T HA 0.437 4.787 4.350 0.000 0.000 0.307 32 T C -0.177 174.602 174.700 0.132 0.000 1.034 32 T CA -0.634 61.557 62.100 0.151 0.000 0.953 32 T CB -0.138 68.806 68.868 0.127 0.000 0.968 32 T HN 0.363 nan 8.240 nan 0.000 0.462 33 I N 5.276 125.889 120.570 0.072 0.000 2.329 33 I HA 0.197 4.367 4.170 0.000 0.000 0.295 33 I C 1.186 177.351 176.117 0.080 0.000 1.109 33 I CA -0.177 61.143 61.300 0.033 0.000 1.297 33 I CB -0.580 37.403 38.000 -0.030 0.000 1.433 33 I HN 0.528 nan 8.210 nan 0.000 0.509 34 T N 4.943 119.577 114.554 0.134 0.000 2.847 34 T HA 0.181 4.531 4.350 0.000 0.000 0.279 34 T C 0.870 175.641 174.700 0.119 0.000 0.984 34 T CA -0.481 61.705 62.100 0.144 0.000 0.988 34 T CB 1.250 70.252 68.868 0.224 0.000 1.040 34 T HN 0.737 nan 8.240 nan 0.000 0.528 35 D N 1.792 122.264 120.400 0.120 0.000 1.905 35 D HA 0.005 4.645 4.640 0.000 0.000 0.296 35 D C 1.470 177.822 176.300 0.087 0.000 1.073 35 D CA 0.348 54.414 54.000 0.111 0.000 0.957 35 D CB 0.038 40.903 40.800 0.108 0.000 1.165 35 D HN 0.638 nan 8.370 nan 0.000 0.422 36 R N -1.543 119.000 120.500 0.072 0.000 2.287 36 R HA 0.115 4.455 4.340 0.000 0.000 0.197 36 R C 1.393 177.725 176.300 0.054 0.000 0.900 36 R CA 0.159 56.292 56.100 0.054 0.000 1.052 36 R CB -0.083 30.243 30.300 0.043 0.000 1.117 36 R HN 0.265 nan 8.270 nan 0.000 0.568 37 Q N 1.147 120.980 119.800 0.055 0.000 2.198 37 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 37 Q C -0.004 176.029 176.000 0.055 0.000 0.848 37 Q CA 0.517 56.348 55.803 0.048 0.000 0.974 37 Q CB 1.364 30.124 28.738 0.036 0.000 1.115 37 Q HN 0.589 nan 8.270 nan 0.000 0.494 38 G N 2.071 110.917 108.800 0.076 0.000 2.963 38 G HA2 -0.184 3.776 3.960 0.000 0.000 0.262 38 G HA3 -0.184 3.776 3.960 0.000 0.000 0.262 38 G C -0.856 174.075 174.900 0.051 0.000 1.043 38 G CA -0.558 44.586 45.100 0.074 0.000 1.223 38 G HN 0.252 nan 8.290 nan 0.000 0.574 39 N N -0.134 118.608 118.700 0.070 0.000 2.519 39 N HA 0.681 5.421 4.740 0.000 0.000 0.291 39 N C 0.360 175.920 175.510 0.084 0.000 1.107 39 N CA 0.300 53.390 53.050 0.067 0.000 0.904 39 N CB 1.621 40.154 38.487 0.076 0.000 1.500 39 N HN 1.071 nan 8.380 nan 0.000 0.510 40 A N 1.703 124.564 122.820 0.068 0.000 2.583 40 A HA 0.209 4.529 4.320 0.000 0.000 0.231 40 A C 0.479 178.115 177.584 0.087 0.000 1.065 40 A CA 0.719 52.807 52.037 0.084 0.000 0.760 40 A CB 0.063 19.117 19.000 0.091 0.000 1.001 40 A HN 0.819 nan 8.150 nan 0.000 0.509 41 L N 0.349 121.602 121.223 0.051 0.000 3.888 41 L HA 0.445 4.785 4.340 0.000 0.000 0.369 41 L C 0.577 177.352 176.870 -0.158 0.000 1.200 41 L CA 0.453 55.253 54.840 -0.066 0.000 1.268 41 L CB 0.400 42.444 42.059 -0.024 0.000 1.573 41 L HN 1.221 nan 8.230 nan 0.000 0.632 42 G N 0.650 109.424 108.800 -0.043 0.000 2.196 42 G HA2 0.186 4.146 3.960 0.000 0.000 0.215 42 G HA3 0.186 4.146 3.960 0.000 0.000 0.215 42 G C -1.847 173.044 174.900 -0.015 0.000 1.640 42 G CA -0.791 44.236 45.100 -0.123 0.000 0.946 42 G HN 0.146 nan 8.290 nan 0.000 0.710 43 W N 1.925 123.197 121.300 -0.047 0.000 2.529 43 W HA 0.809 5.469 4.660 0.000 0.000 0.321 43 W C -0.238 176.262 176.519 -0.032 0.000 1.047 43 W CA -1.424 55.900 57.345 -0.035 0.000 1.216 43 W CB 1.553 30.991 29.460 -0.036 0.000 1.357 43 W HN 1.142 nan 8.180 nan 0.000 0.489 44 A N 2.735 125.646 122.820 0.153 0.000 2.305 44 A HA 0.656 4.976 4.320 0.000 0.000 0.322 44 A C -0.641 177.066 177.584 0.205 0.000 1.187 44 A CA -0.501 51.575 52.037 0.065 0.000 0.825 44 A CB 1.547 20.557 19.000 0.016 0.000 1.164 44 A HN 0.586 nan 8.150 nan 0.000 0.498 45 T N 1.061 115.723 114.554 0.179 0.000 2.848 45 T HA 0.515 4.865 4.350 0.000 0.000 0.285 45 T C 1.085 175.817 174.700 0.053 0.000 0.995 45 T CA 0.246 62.455 62.100 0.182 0.000 0.970 45 T CB 1.235 70.280 68.868 0.296 0.000 0.976 45 T HN 1.124 nan 8.240 nan 0.000 0.441 46 A N 3.935 126.789 122.820 0.056 0.000 1.933 46 A HA 0.150 4.470 4.320 0.000 0.000 0.218 46 A C 2.273 179.804 177.584 -0.089 0.000 1.175 46 A CA 2.153 54.203 52.037 0.023 0.000 0.628 46 A CB -1.239 17.830 19.000 0.114 0.000 0.814 46 A HN 0.983 nan 8.150 nan 0.000 0.444 47 G N -0.298 108.490 108.800 -0.020 0.000 2.453 47 G HA2 0.077 4.037 3.960 0.000 0.000 0.215 47 G HA3 0.077 4.037 3.960 0.000 0.000 0.215 47 G C 1.214 176.039 174.900 -0.124 0.000 1.201 47 G CA 0.915 45.991 45.100 -0.039 0.000 0.784 47 G HN 0.905 nan 8.290 nan 0.000 0.545 48 G N 0.130 108.888 108.800 -0.070 0.000 3.455 48 G HA2 0.368 4.328 3.960 0.000 0.000 0.250 48 G HA3 0.368 4.328 3.960 0.000 0.000 0.250 48 G C 0.493 175.273 174.900 -0.199 0.000 1.071 48 G CA 0.194 45.242 45.100 -0.086 0.000 1.812 48 G HN 0.289 nan 8.290 nan 0.000 0.643 49 S N -0.279 115.161 115.700 -0.434 0.000 2.664 49 S HA 0.398 4.868 4.470 0.000 0.000 0.245 49 S C 1.679 175.883 174.600 -0.659 0.000 1.019 49 S CA 0.152 57.976 58.200 -0.627 0.000 0.996 49 S CB 0.606 63.191 63.200 -1.025 0.000 0.878 49 S HN 1.150 nan 8.310 nan 0.000 0.493 50 G N 1.929 110.521 108.800 -0.348 0.000 2.179 50 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 50 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 50 G C -0.119 174.792 174.900 0.018 0.000 0.977 50 G CA 0.617 45.651 45.100 -0.109 0.000 0.641 50 G HN 0.752 nan 8.290 nan 0.000 0.533 51 F N -1.083 118.886 119.950 0.032 0.000 2.654 51 F HA 0.911 5.438 4.527 0.000 0.000 0.308 51 F C -0.416 175.407 175.800 0.038 0.000 1.108 51 F CA -1.131 56.888 58.000 0.033 0.000 0.957 51 F CB 0.860 39.881 39.000 0.034 0.000 1.309 51 F HN 0.564 nan 8.300 nan 0.000 0.446 52 R N 0.886 121.560 120.500 0.289 0.000 2.907 52 R HA 0.826 5.166 4.340 0.000 0.000 0.266 52 R C 0.106 176.499 176.300 0.156 0.000 1.031 52 R CA -0.551 55.667 56.100 0.197 0.000 0.904 52 R CB 0.876 31.228 30.300 0.087 0.000 1.358 52 R HN 2.130 nan 8.270 nan 0.000 0.438 53 G N 0.408 109.276 108.800 0.113 0.000 2.552 53 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 53 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 53 G C 0.570 175.519 174.900 0.081 0.000 1.174 53 G CA 0.325 45.475 45.100 0.083 0.000 0.955 53 G HN 0.572 nan 8.290 nan 0.000 0.546 54 S N 1.168 116.905 115.700 0.063 0.000 2.496 54 S HA 0.065 4.535 4.470 0.000 0.000 0.224 54 S C 2.268 176.893 174.600 0.043 0.000 0.996 54 S CA 1.290 59.518 58.200 0.047 0.000 0.927 54 S CB -0.105 63.111 63.200 0.027 0.000 0.774 54 S HN 0.569 nan 8.310 nan 0.000 0.524 55 R N 2.241 122.777 120.500 0.060 0.000 2.075 55 R HA 0.036 4.376 4.340 0.000 0.000 0.226 55 R C 1.381 177.717 176.300 0.060 0.000 1.114 55 R CA 0.650 56.764 56.100 0.025 0.000 0.972 55 R CB -0.528 29.798 30.300 0.044 0.000 0.869 55 R HN 0.494 nan 8.270 nan 0.000 0.437 56 K N 0.643 121.174 120.400 0.218 0.000 2.614 56 K HA 0.058 4.378 4.320 0.000 0.000 0.275 56 K C 0.958 177.661 176.600 0.171 0.000 1.055 56 K CA 0.381 56.858 56.287 0.317 0.000 0.961 56 K CB 0.211 32.887 32.500 0.293 0.000 1.220 56 K HN 0.011 nan 8.250 nan 0.000 0.491 57 S N -1.355 114.443 115.700 0.164 0.000 1.637 57 S HA -0.278 4.192 4.470 0.000 0.000 0.232 57 S C 0.554 175.209 174.600 0.091 0.000 0.808 57 S CA 2.203 60.468 58.200 0.109 0.000 1.437 57 S CB -2.894 60.361 63.200 0.091 0.000 1.838 57 S HN 1.346 nan 8.310 nan 0.000 0.525 58 T N 2.329 116.928 114.554 0.075 0.000 2.906 58 T HA 0.322 4.672 4.350 0.000 0.000 0.329 58 T C -0.577 174.181 174.700 0.097 0.000 1.091 58 T CA -0.049 62.082 62.100 0.053 0.000 1.127 58 T CB 0.692 69.563 68.868 0.005 0.000 1.035 58 T HN 0.486 nan 8.240 nan 0.000 0.547 59 P HA -0.081 nan 4.420 nan 0.000 0.214 59 P C 1.497 178.941 177.300 0.241 0.000 1.162 59 P CA 1.052 64.254 63.100 0.170 0.000 0.874 59 P CB -0.190 31.626 31.700 0.193 0.000 0.784 60 F N 0.315 120.252 119.950 -0.021 0.000 2.271 60 F HA -0.150 4.377 4.527 0.000 0.000 0.302 60 F C 2.510 178.274 175.800 -0.059 0.000 1.063 60 F CA 1.153 59.130 58.000 -0.038 0.000 1.362 60 F CB -1.283 37.681 39.000 -0.061 0.000 1.060 60 F HN 0.028 nan 8.300 nan 0.000 0.521 61 A N -0.831 122.052 122.820 0.104 0.000 1.963 61 A HA 0.405 4.725 4.320 0.000 0.000 0.211 61 A C 2.224 180.002 177.584 0.324 0.000 1.380 61 A CA 0.569 52.594 52.037 -0.021 0.000 0.690 61 A CB -1.243 17.521 19.000 -0.393 0.000 1.060 61 A HN 0.126 nan 8.150 nan 0.000 0.498 62 A N 0.511 123.497 122.820 0.277 0.000 2.194 62 A HA -0.207 4.113 4.320 0.000 0.000 0.220 62 A C 2.059 179.744 177.584 0.169 0.000 1.162 62 A CA 1.938 54.120 52.037 0.242 0.000 0.674 62 A CB -0.693 18.401 19.000 0.156 0.000 0.789 62 A HN 0.805 nan 8.150 nan 0.000 0.470 63 Q N -1.462 118.425 119.800 0.145 0.000 2.163 63 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 63 Q C 1.671 177.725 176.000 0.090 0.000 0.954 63 Q CA 1.142 56.996 55.803 0.085 0.000 0.851 63 Q CB -0.662 28.098 28.738 0.038 0.000 0.928 63 Q HN 0.171 nan 8.270 nan 0.000 0.459 64 V N 1.290 121.289 119.914 0.142 0.000 2.439 64 V HA -0.335 3.785 4.120 0.000 0.000 0.253 64 V C 2.361 178.515 176.094 0.100 0.000 1.074 64 V CA 2.079 64.463 62.300 0.139 0.000 1.076 64 V CB -0.804 31.174 31.823 0.259 0.000 0.664 64 V HN 0.601 nan 8.190 nan 0.000 0.461 65 A N -0.528 122.353 122.820 0.101 0.000 1.858 65 A HA -0.078 4.242 4.320 0.000 0.000 0.216 65 A C 2.448 180.051 177.584 0.031 0.000 1.190 65 A CA 2.140 54.200 52.037 0.039 0.000 0.617 65 A CB -1.061 17.963 19.000 0.040 0.000 0.827 65 A HN 0.740 nan 8.150 nan 0.000 0.443 66 A N 0.767 123.613 122.820 0.043 0.000 1.859 66 A HA -0.278 4.042 4.320 0.000 0.000 0.218 66 A C 2.016 179.612 177.584 0.020 0.000 1.209 66 A CA 2.283 54.335 52.037 0.025 0.000 0.639 66 A CB -0.924 18.088 19.000 0.019 0.000 0.835 66 A HN 0.803 nan 8.150 nan 0.000 0.450 67 E N -0.703 119.515 120.200 0.031 0.000 2.338 67 E HA -0.175 4.175 4.350 0.000 0.000 0.197 67 E C 1.976 178.601 176.600 0.042 0.000 1.007 67 E CA 0.942 57.370 56.400 0.046 0.000 0.849 67 E CB -0.252 29.471 29.700 0.038 0.000 0.774 67 E HN 0.563 nan 8.360 nan 0.000 0.506 68 R N 0.018 120.531 120.500 0.022 0.000 2.237 68 R HA -0.040 4.300 4.340 0.000 0.000 0.219 68 R C 1.625 177.915 176.300 -0.017 0.000 1.080 68 R CA 0.912 57.011 56.100 -0.002 0.000 0.995 68 R CB -0.414 29.873 30.300 -0.021 0.000 0.875 68 R HN 0.353 nan 8.270 nan 0.000 0.462 69 C N 0.059 119.358 119.300 -0.002 0.000 2.413 69 C HA -0.135 4.325 4.460 0.000 0.000 0.276 69 C C 2.795 177.804 174.990 0.032 0.000 1.248 69 C CA 0.885 59.897 59.018 -0.009 0.000 1.742 69 C CB -0.960 26.782 27.740 0.004 0.000 2.017 69 C HN 0.652 nan 8.230 nan 0.000 0.481 70 A N 0.433 123.312 122.820 0.098 0.000 1.873 70 A HA -0.306 4.014 4.320 0.000 0.000 0.219 70 A C 1.583 179.179 177.584 0.020 0.000 1.269 70 A CA 2.479 54.577 52.037 0.101 0.000 0.671 70 A CB -1.106 17.943 19.000 0.081 0.000 0.842 70 A HN 0.566 nan 8.150 nan 0.000 0.460 71 D N -0.894 119.504 120.400 -0.004 0.000 2.636 71 D HA 0.380 5.020 4.640 0.000 0.000 0.256 71 D C 0.396 176.665 176.300 -0.052 0.000 1.280 71 D CA 0.919 54.903 54.000 -0.027 0.000 0.910 71 D CB -0.332 40.452 40.800 -0.026 0.000 1.045 71 D HN 0.465 nan 8.370 nan 0.000 0.472 72 A N -1.261 121.522 122.820 -0.061 0.000 2.374 72 A HA 0.199 4.519 4.320 0.000 0.000 0.212 72 A C 0.690 178.194 177.584 -0.133 0.000 1.747 72 A CA -0.068 51.902 52.037 -0.112 0.000 1.235 72 A CB 0.132 19.040 19.000 -0.154 0.000 0.997 72 A HN 0.157 nan 8.150 nan 0.000 0.456 73 V N -0.847 119.021 119.914 -0.078 0.000 3.273 73 V HA 0.138 4.258 4.120 0.000 0.000 0.208 73 V C 1.750 177.842 176.094 -0.003 0.000 1.464 73 V CA 1.057 63.308 62.300 -0.082 0.000 1.270 73 V CB -0.064 31.760 31.823 0.002 0.000 1.161 73 V HN 0.343 nan 8.190 nan 0.000 0.512 74 K N 1.093 121.529 120.400 0.060 0.000 2.442 74 K HA -0.181 4.139 4.320 0.000 0.000 0.199 74 K C 1.698 178.330 176.600 0.054 0.000 1.044 74 K CA 1.282 57.596 56.287 0.045 0.000 0.941 74 K CB 0.094 32.564 32.500 -0.050 0.000 0.759 74 K HN 0.485 nan 8.250 nan 0.000 0.472 75 E N -0.436 119.789 120.200 0.042 0.000 2.396 75 E HA -0.233 4.117 4.350 0.000 0.000 0.200 75 E C 1.166 177.909 176.600 0.238 0.000 1.023 75 E CA 1.234 57.684 56.400 0.083 0.000 0.857 75 E CB -0.313 29.411 29.700 0.040 0.000 0.775 75 E HN 0.621 nan 8.360 nan 0.000 0.525 76 Y N 0.377 120.685 120.300 0.014 0.000 2.436 76 Y HA 0.177 4.727 4.550 0.000 0.000 0.288 76 Y C 1.010 176.917 175.900 0.013 0.000 1.112 76 Y CA 0.152 58.264 58.100 0.019 0.000 1.220 76 Y CB 0.759 39.241 38.460 0.038 0.000 1.073 76 Y HN 0.129 nan 8.280 nan 0.000 0.552 77 G N 2.080 110.980 108.800 0.167 0.000 3.081 77 G HA2 -0.125 3.835 3.960 0.000 0.000 0.603 77 G HA3 -0.125 3.835 3.960 0.000 0.000 0.603 77 G C -1.225 173.721 174.900 0.078 0.000 1.106 77 G CA -0.656 44.484 45.100 0.067 0.000 1.001 77 G HN 0.057 nan 8.290 nan 0.000 0.445 78 I N 1.733 122.333 120.570 0.049 0.000 2.769 78 I HA 0.521 4.691 4.170 0.000 0.000 0.298 78 I C 0.573 176.700 176.117 0.017 0.000 1.128 78 I CA -0.982 60.382 61.300 0.106 0.000 1.031 78 I CB 1.980 40.165 38.000 0.308 0.000 1.235 78 I HN 0.792 nan 8.210 nan 0.000 0.423 79 K N 3.994 124.435 120.400 0.069 0.000 2.847 79 K HA 0.242 4.562 4.320 0.000 0.000 0.251 79 K C 0.116 176.790 176.600 0.124 0.000 1.299 79 K CA -0.350 55.959 56.287 0.038 0.000 0.926 79 K CB -0.305 32.203 32.500 0.013 0.000 1.824 79 K HN 0.625 nan 8.250 nan 0.000 0.388 80 N N 1.985 120.741 118.700 0.093 0.000 2.525 80 N HA 0.407 5.147 4.740 0.000 0.000 0.271 80 N C -0.390 175.182 175.510 0.103 0.000 1.194 80 N CA -0.799 52.306 53.050 0.091 0.000 0.964 80 N CB 1.078 39.596 38.487 0.052 0.000 1.126 80 N HN 0.514 nan 8.380 nan 0.000 0.452 81 L N -2.935 118.337 121.223 0.081 0.000 2.794 81 L HA 0.452 4.792 4.340 0.000 0.000 0.261 81 L C -1.234 175.632 176.870 -0.007 0.000 0.989 81 L CA -1.204 53.658 54.840 0.038 0.000 0.900 81 L CB 1.691 43.773 42.059 0.037 0.000 1.473 81 L HN 0.747 nan 8.230 nan 0.000 0.414 82 E N 1.061 121.238 120.200 -0.038 0.000 2.284 82 E HA 0.806 5.156 4.350 0.000 0.000 0.255 82 E C -1.142 175.394 176.600 -0.106 0.000 1.052 82 E CA -1.039 55.325 56.400 -0.059 0.000 0.904 82 E CB 2.447 32.115 29.700 -0.053 0.000 1.217 82 E HN 0.443 nan 8.360 nan 0.000 0.438 83 V N 0.647 120.496 119.914 -0.108 0.000 2.925 83 V HA 0.393 4.513 4.120 0.000 0.000 0.311 83 V C -0.505 175.505 176.094 -0.140 0.000 1.104 83 V CA -0.928 61.290 62.300 -0.137 0.000 0.954 83 V CB 1.859 33.622 31.823 -0.100 0.000 1.022 83 V HN 0.662 nan 8.190 nan 0.000 0.427 84 M N 3.928 123.420 119.600 -0.179 0.000 2.106 84 M HA 0.495 4.975 4.480 0.000 0.000 0.288 84 M C -1.027 175.254 176.300 -0.032 0.000 0.941 84 M CA -0.459 54.766 55.300 -0.126 0.000 0.934 84 M CB 1.713 34.166 32.600 -0.245 0.000 1.551 84 M HN 0.472 nan 8.290 nan 0.000 0.437 85 V N 2.101 122.008 119.914 -0.012 0.000 2.427 85 V HA 0.648 4.768 4.120 0.000 0.000 0.286 85 V C -0.157 175.947 176.094 0.016 0.000 1.034 85 V CA -0.687 61.614 62.300 0.002 0.000 0.893 85 V CB 1.714 33.526 31.823 -0.018 0.000 0.982 85 V HN 0.903 nan 8.190 nan 0.000 0.452 86 K N 2.735 123.147 120.400 0.019 0.000 2.761 86 K HA 0.618 4.938 4.320 0.000 0.000 0.257 86 K C -0.511 176.057 176.600 -0.053 0.000 1.053 86 K CA 0.191 56.488 56.287 0.016 0.000 1.035 86 K CB 1.104 33.651 32.500 0.078 0.000 1.267 86 K HN 1.468 nan 8.250 nan 0.000 0.505 87 G N 4.144 112.879 108.800 -0.109 0.000 2.350 87 G HA2 0.009 3.969 3.960 0.000 0.000 0.274 87 G HA3 0.009 3.969 3.960 0.000 0.000 0.274 87 G C -2.765 171.978 174.900 -0.260 0.000 1.621 87 G CA -0.851 44.113 45.100 -0.226 0.000 0.935 87 G HN 0.282 nan 8.290 nan 0.000 0.694 88 P HA 0.127 nan 4.420 nan 0.000 0.245 88 P C 1.379 178.366 177.300 -0.521 0.000 1.212 88 P CA 0.804 63.663 63.100 -0.401 0.000 0.774 88 P CB 0.212 31.658 31.700 -0.424 0.000 0.999 89 G N 3.269 111.741 108.800 -0.547 0.000 2.583 89 G HA2 -0.044 3.916 3.960 0.000 0.000 0.230 89 G HA3 -0.044 3.916 3.960 0.000 0.000 0.230 89 G C -1.694 173.083 174.900 -0.204 0.000 1.249 89 G CA -0.619 44.240 45.100 -0.401 0.000 0.857 89 G HN 0.155 nan 8.290 nan 0.000 0.569 90 P HA 0.125 nan 4.420 nan 0.000 0.237 90 P C 0.653 177.952 177.300 -0.002 0.000 1.701 90 P CA 0.754 63.839 63.100 -0.026 0.000 0.955 90 P CB -0.071 31.640 31.700 0.019 0.000 1.937 91 G N 1.108 109.894 108.800 -0.025 0.000 4.211 91 G HA2 -0.087 3.873 3.960 0.000 0.000 0.192 91 G HA3 -0.087 3.873 3.960 0.000 0.000 0.192 91 G C 1.183 176.072 174.900 -0.019 0.000 0.951 91 G CA -0.277 44.824 45.100 0.002 0.000 0.804 91 G HN 0.237 nan 8.290 nan 0.000 0.489 92 R N 1.250 121.719 120.500 -0.051 0.000 2.174 92 R HA -0.132 4.208 4.340 0.000 0.000 0.253 92 R C 1.781 178.064 176.300 -0.030 0.000 1.165 92 R CA 2.708 58.774 56.100 -0.056 0.000 0.984 92 R CB -0.110 30.144 30.300 -0.076 0.000 0.873 92 R HN 0.557 nan 8.270 nan 0.000 0.456 93 E N -1.981 118.210 120.200 -0.015 0.000 2.279 93 E HA 0.036 4.386 4.350 0.000 0.000 0.199 93 E C 1.670 178.272 176.600 0.002 0.000 0.893 93 E CA 0.518 56.914 56.400 -0.006 0.000 0.978 93 E CB -0.256 29.444 29.700 0.001 0.000 0.964 93 E HN 0.224 nan 8.360 nan 0.000 0.486 94 S N 0.900 116.610 115.700 0.017 0.000 2.399 94 S HA -0.324 4.146 4.470 0.000 0.000 0.235 94 S C 2.193 176.796 174.600 0.006 0.000 1.063 94 S CA 2.347 60.560 58.200 0.022 0.000 1.070 94 S CB -0.688 62.545 63.200 0.056 0.000 0.904 94 S HN 0.336 nan 8.310 nan 0.000 0.456 95 T N 0.985 115.544 114.554 0.009 0.000 2.759 95 T HA -0.076 4.274 4.350 0.000 0.000 0.269 95 T C 1.671 176.365 174.700 -0.010 0.000 1.042 95 T CA 1.692 63.795 62.100 0.005 0.000 1.140 95 T CB -0.590 68.282 68.868 0.007 0.000 0.864 95 T HN 0.567 nan 8.240 nan 0.000 0.455 96 I N 0.569 121.130 120.570 -0.015 0.000 2.179 96 I HA -0.186 3.984 4.170 0.000 0.000 0.242 96 I C 2.879 178.988 176.117 -0.014 0.000 1.088 96 I CA 1.461 62.748 61.300 -0.022 0.000 1.357 96 I CB -0.516 37.472 38.000 -0.021 0.000 1.051 96 I HN 0.179 nan 8.210 nan 0.000 0.409 97 R N 1.289 121.782 120.500 -0.010 0.000 2.119 97 R HA -0.209 4.131 4.340 0.000 0.000 0.246 97 R C 2.462 178.759 176.300 -0.004 0.000 1.146 97 R CA 1.688 57.783 56.100 -0.009 0.000 0.962 97 R CB -0.800 29.488 30.300 -0.019 0.000 0.863 97 R HN 0.436 nan 8.270 nan 0.000 0.442 98 A N 1.393 124.210 122.820 -0.006 0.000 1.978 98 A HA -0.134 4.186 4.320 0.000 0.000 0.220 98 A C 2.136 179.745 177.584 0.042 0.000 1.170 98 A CA 1.142 53.183 52.037 0.008 0.000 0.636 98 A CB -0.308 18.695 19.000 0.006 0.000 0.810 98 A HN 0.104 nan 8.150 nan 0.000 0.448 99 L N -0.285 120.956 121.223 0.030 0.000 2.109 99 L HA -0.032 4.308 4.340 0.000 0.000 0.207 99 L C 1.566 178.504 176.870 0.114 0.000 1.086 99 L CA 1.278 56.155 54.840 0.061 0.000 0.760 99 L CB -1.368 40.659 42.059 -0.052 0.000 0.910 99 L HN 0.413 nan 8.230 nan 0.000 0.437 100 N N -0.223 118.512 118.700 0.059 0.000 2.370 100 N HA 0.069 4.809 4.740 0.000 0.000 0.198 100 N C 1.045 176.582 175.510 0.045 0.000 1.156 100 N CA 0.652 53.735 53.050 0.056 0.000 0.839 100 N CB 0.809 39.313 38.487 0.028 0.000 0.989 100 N HN 0.258 nan 8.380 nan 0.000 0.468 101 A N -1.169 121.681 122.820 0.051 0.000 2.377 101 A HA 0.406 4.726 4.320 0.000 0.000 0.209 101 A C 1.522 179.127 177.584 0.036 0.000 1.359 101 A CA 0.205 52.260 52.037 0.029 0.000 1.026 101 A CB 0.182 19.186 19.000 0.008 0.000 1.224 101 A HN 0.131 nan 8.150 nan 0.000 0.528 102 A N -0.914 121.952 122.820 0.077 0.000 2.251 102 A HA 0.459 4.779 4.320 0.000 0.000 0.209 102 A C 1.731 179.327 177.584 0.020 0.000 1.187 102 A CA 1.239 53.322 52.037 0.076 0.000 0.823 102 A CB -0.659 18.441 19.000 0.167 0.000 0.846 102 A HN 1.810 nan 8.150 nan 0.000 0.486 103 G N -1.423 107.389 108.800 0.019 0.000 2.284 103 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 103 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 103 G C 0.174 175.048 174.900 -0.043 0.000 1.009 103 G CA -0.125 44.945 45.100 -0.050 0.000 0.625 103 G HN 0.342 nan 8.290 nan 0.000 0.501 104 F N 2.598 122.545 119.950 -0.005 0.000 2.629 104 F HA 0.378 4.905 4.527 0.000 0.000 0.369 104 F C 1.906 177.704 175.800 -0.004 0.000 1.125 104 F CA 0.436 58.434 58.000 -0.003 0.000 1.330 104 F CB 0.462 39.461 39.000 -0.003 0.000 1.071 104 F HN 0.167 nan 8.300 nan 0.000 0.595 105 R N 1.414 122.045 120.500 0.217 0.000 0.595 105 R HA 0.557 4.897 4.340 0.000 0.000 0.044 105 R C -0.958 175.406 176.300 0.106 0.000 0.435 105 R CA -0.039 56.132 56.100 0.119 0.000 2.175 105 R CB -0.022 30.330 30.300 0.087 0.000 0.479 105 R HN 0.553 nan 8.270 nan 0.000 0.808 106 I N -2.195 118.416 120.570 0.069 0.000 2.558 106 I HA 0.024 4.194 4.170 0.000 0.000 0.301 106 I C -0.843 175.287 176.117 0.021 0.000 1.879 106 I CA 0.285 61.606 61.300 0.035 0.000 0.959 106 I CB 1.786 39.801 38.000 0.026 0.000 1.541 106 I HN 0.650 nan 8.210 nan 0.000 0.576 107 T N 2.353 116.910 114.554 0.005 0.000 2.216 107 T HA 0.252 4.602 4.350 0.000 0.000 0.155 107 T C -0.540 174.155 174.700 -0.009 0.000 0.727 107 T CA -0.369 61.732 62.100 0.001 0.000 0.924 107 T CB -0.179 68.691 68.868 0.004 0.000 2.801 107 T HN 0.507 nan 8.240 nan 0.000 0.375 108 N N 1.672 120.363 118.700 -0.015 0.000 2.399 108 N HA 0.293 5.033 4.740 0.000 0.000 0.259 108 N C -1.128 174.363 175.510 -0.032 0.000 1.160 108 N CA 0.037 53.075 53.050 -0.019 0.000 0.946 108 N CB -0.297 38.180 38.487 -0.018 0.000 1.156 108 N HN 0.370 nan 8.380 nan 0.000 0.489 109 I N 3.466 124.020 120.570 -0.026 0.000 2.347 109 I HA 0.174 4.344 4.170 0.000 0.000 0.283 109 I C 0.043 176.144 176.117 -0.026 0.000 1.058 109 I CA -0.517 60.763 61.300 -0.032 0.000 1.202 109 I CB 0.483 38.467 38.000 -0.026 0.000 1.386 109 I HN 0.502 nan 8.210 nan 0.000 0.475 110 T N 0.420 114.956 114.554 -0.030 0.000 2.863 110 T HA 0.402 4.752 4.350 0.000 0.000 0.285 110 T C -0.727 173.964 174.700 -0.015 0.000 1.009 110 T CA -0.914 61.175 62.100 -0.018 0.000 0.989 110 T CB 2.397 71.257 68.868 -0.013 0.000 1.004 110 T HN 0.360 nan 8.240 nan 0.000 0.455 111 D N 1.267 121.664 120.400 -0.004 0.000 2.232 111 D HA 0.421 5.061 4.640 0.000 0.000 0.242 111 D C 1.189 177.498 176.300 0.015 0.000 1.093 111 D CA -0.740 53.261 54.000 0.002 0.000 0.845 111 D CB 1.271 42.070 40.800 -0.001 0.000 1.124 111 D HN 0.403 nan 8.370 nan 0.000 0.467 112 V N 0.655 120.584 119.914 0.027 0.000 2.795 112 V HA 0.115 4.235 4.120 0.000 0.000 0.243 112 V C 0.872 176.989 176.094 0.038 0.000 1.069 112 V CA 0.010 62.334 62.300 0.040 0.000 1.089 112 V CB -1.286 30.575 31.823 0.065 0.000 0.756 112 V HN 0.653 nan 8.190 nan 0.000 0.471 113 T N 4.771 119.344 114.554 0.032 0.000 2.138 113 T HA -0.083 4.267 4.350 0.000 0.000 0.288 113 T C -1.690 173.032 174.700 0.037 0.000 1.065 113 T CA 0.631 62.747 62.100 0.026 0.000 2.653 113 T CB -0.829 68.042 68.868 0.005 0.000 0.963 113 T HN 0.631 nan 8.240 nan 0.000 0.355 114 P HA 0.372 nan 4.420 nan 0.000 0.269 114 P C -0.188 177.147 177.300 0.057 0.000 1.215 114 P CA -0.371 62.758 63.100 0.048 0.000 0.780 114 P CB 0.448 32.173 31.700 0.041 0.000 0.898 115 I N -1.552 119.063 120.570 0.075 0.000 2.598 115 I HA 0.323 4.493 4.170 0.000 0.000 0.277 115 I C -2.680 173.527 176.117 0.151 0.000 1.179 115 I CA -2.267 59.091 61.300 0.097 0.000 1.081 115 I CB 1.581 39.636 38.000 0.091 0.000 1.272 115 I HN 0.094 nan 8.210 nan 0.000 0.471 116 P HA 0.133 nan 4.420 nan 0.000 0.268 116 P C -0.412 177.029 177.300 0.235 0.000 1.205 116 P CA 0.100 63.263 63.100 0.105 0.000 0.771 116 P CB 0.512 32.240 31.700 0.047 0.000 0.858 117 H N 1.621 120.698 119.070 0.011 0.000 3.262 117 H HA 0.112 4.668 4.556 0.000 0.000 0.270 117 H C -0.013 175.320 175.328 0.008 0.000 1.431 117 H CA -0.304 55.750 56.048 0.009 0.000 1.237 117 H CB -1.704 28.063 29.762 0.008 0.000 1.443 117 H HN 0.402 nan 8.280 nan 0.000 0.609 118 N N -0.402 118.371 118.700 0.121 0.000 2.531 118 N HA -0.121 4.619 4.740 0.000 0.000 0.279 118 N C 1.003 176.544 175.510 0.052 0.000 1.267 118 N CA 0.913 54.003 53.050 0.068 0.000 0.663 118 N CB -0.897 37.623 38.487 0.054 0.000 0.886 118 N HN 0.693 nan 8.380 nan 0.000 0.544 119 G N -1.259 107.563 108.800 0.037 0.000 2.714 119 G HA2 0.133 4.093 3.960 0.000 0.000 0.204 119 G HA3 0.133 4.093 3.960 0.000 0.000 0.204 119 G C 0.764 175.672 174.900 0.014 0.000 1.197 119 G CA 0.575 45.687 45.100 0.020 0.000 0.642 119 G HN 0.572 nan 8.290 nan 0.000 0.849 120 C N -0.064 119.244 119.300 0.014 0.000 2.757 120 C HA 0.756 5.216 4.460 0.000 0.000 0.303 120 C C 0.596 175.594 174.990 0.013 0.000 1.745 120 C CA -0.378 58.647 59.018 0.011 0.000 2.052 120 C CB 0.543 28.290 27.740 0.012 0.000 1.970 120 C HN 0.489 nan 8.230 nan 0.000 0.586 121 R N 1.155 121.661 120.500 0.010 0.000 2.631 121 R HA 0.310 4.650 4.340 0.000 0.000 0.289 121 R C -2.669 173.635 176.300 0.008 0.000 1.303 121 R CA -0.625 55.481 56.100 0.009 0.000 0.989 121 R CB 0.707 31.010 30.300 0.006 0.000 1.208 121 R HN 0.728 nan 8.270 nan 0.000 0.461 122 P HA 0.159 nan 4.420 nan 0.000 0.268 122 P C -2.421 174.879 177.300 0.000 0.000 1.208 122 P CA -0.780 62.324 63.100 0.006 0.000 0.777 122 P CB 0.210 31.915 31.700 0.007 0.000 0.875 123 P HA 0.159 nan 4.420 nan 0.000 0.275 123 P C 0.318 177.611 177.300 -0.012 0.000 1.228 123 P CA -0.268 62.828 63.100 -0.006 0.000 0.786 123 P CB 1.555 33.252 31.700 -0.006 0.000 0.927 124 K N 1.615 122.008 120.400 -0.011 0.000 2.028 124 K HA -0.021 4.299 4.320 0.000 0.000 0.211 124 K C 0.708 177.296 176.600 -0.019 0.000 1.034 124 K CA 0.255 56.534 56.287 -0.014 0.000 0.999 124 K CB -0.418 32.075 32.500 -0.011 0.000 1.060 124 K HN 0.428 nan 8.250 nan 0.000 0.451 125 K N -0.616 119.774 120.400 -0.017 0.000 1.792 125 K HA -0.222 4.098 4.320 0.000 0.000 0.412 125 K C -0.617 175.968 176.600 -0.024 0.000 1.788 125 K CA 0.988 57.264 56.287 -0.019 0.000 0.707 125 K CB -0.610 31.878 32.500 -0.020 0.000 1.113 125 K HN 0.362 nan 8.250 nan 0.000 0.728 126 R N 0.114 120.597 120.500 -0.028 0.000 3.146 126 R HA -0.170 4.170 4.340 0.000 0.000 0.250 126 R C -0.371 175.913 176.300 -0.027 0.000 0.912 126 R CA 1.083 57.163 56.100 -0.034 0.000 0.633 126 R CB -1.472 28.800 30.300 -0.046 0.000 1.180 126 R HN 0.465 nan 8.270 nan 0.000 0.464 127 R N -0.031 120.457 120.500 -0.021 0.000 2.997 127 R HA 0.222 4.562 4.340 0.000 0.000 0.358 127 R C 0.459 176.750 176.300 -0.015 0.000 1.191 127 R CA -0.196 55.894 56.100 -0.017 0.000 1.113 127 R CB 0.667 30.959 30.300 -0.014 0.000 1.433 127 R HN 0.179 nan 8.270 nan 0.000 0.584 128 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 62.291 62.300 -0.015 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