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 2qb9_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 0.000 176.188 176.300 -0.187 0.000 0.893 12 R CA 0.000 55.905 56.100 -0.325 0.000 0.921 12 R CB 0.000 29.977 30.300 -0.538 0.000 0.687 13 K N 0.944 121.302 120.400 -0.071 0.000 2.608 13 K HA 0.164 4.484 4.320 -0.000 0.000 0.209 13 K C -0.746 175.935 176.600 0.134 0.000 1.369 13 K CA -0.315 56.015 56.287 0.071 0.000 1.029 13 K CB 1.159 33.755 32.500 0.161 0.000 1.139 13 K HN 0.002 nan 8.250 nan 0.000 0.623 14 Q N 0.350 120.255 119.800 0.174 0.000 2.397 14 Q HA -0.131 4.209 4.340 -0.000 0.000 0.339 14 Q C 0.466 176.552 176.000 0.144 0.000 1.314 14 Q CA 0.490 56.381 55.803 0.147 0.000 0.927 14 Q CB -1.949 26.834 28.738 0.076 0.000 1.037 14 Q HN 0.151 nan 8.270 nan 0.000 0.305 15 V N -0.267 119.738 119.914 0.152 0.000 3.650 15 V HA -0.087 4.032 4.120 -0.000 0.000 0.271 15 V C 1.553 177.677 176.094 0.049 0.000 1.281 15 V CA 0.966 63.308 62.300 0.070 0.000 1.120 15 V CB -0.050 31.759 31.823 -0.022 0.000 0.856 15 V HN 0.842 nan 8.190 nan 0.000 0.443 16 S N 0.280 116.018 115.700 0.063 0.000 1.637 16 S HA -0.258 4.212 4.470 -0.000 0.000 0.232 16 S C 0.379 175.011 174.600 0.053 0.000 0.808 16 S CA 1.961 60.190 58.200 0.049 0.000 1.437 16 S CB -1.014 62.207 63.200 0.036 0.000 1.838 16 S HN 0.946 nan 8.310 nan 0.000 0.525 17 D N 0.505 120.930 120.400 0.042 0.000 2.878 17 D HA 0.578 5.218 4.640 -0.000 0.000 0.211 17 D C -0.168 176.141 176.300 0.016 0.000 1.271 17 D CA 0.146 54.172 54.000 0.043 0.000 0.845 17 D CB 1.147 41.971 40.800 0.039 0.000 1.679 17 D HN 0.560 nan 8.370 nan 0.000 0.536 18 G N -0.082 108.722 108.800 0.007 0.000 3.247 18 G HA2 0.756 4.716 3.960 -0.000 0.000 0.199 18 G HA3 0.756 4.716 3.960 -0.000 0.000 0.199 18 G C -0.606 174.269 174.900 -0.041 0.000 1.172 18 G CA -0.198 44.889 45.100 -0.023 0.000 0.844 18 G HN 0.894 nan 8.290 nan 0.000 0.619 19 V N -3.160 116.715 119.914 -0.065 0.000 3.074 19 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 19 V C -0.282 175.705 176.094 -0.178 0.000 1.117 19 V CA -0.871 61.345 62.300 -0.140 0.000 1.014 19 V CB 1.459 33.165 31.823 -0.196 0.000 1.057 19 V HN 1.573 nan 8.190 nan 0.000 0.438 20 A N 1.490 124.156 122.820 -0.256 0.000 2.323 20 A HA 0.672 4.992 4.320 -0.000 0.000 0.305 20 A C -0.426 177.010 177.584 -0.246 0.000 1.275 20 A CA -0.524 51.390 52.037 -0.205 0.000 0.804 20 A CB 0.065 18.948 19.000 -0.195 0.000 1.152 20 A HN 0.947 nan 8.150 nan 0.000 0.487 21 H N 2.281 121.335 119.070 -0.027 0.000 2.527 21 H HA 0.433 4.989 4.556 -0.000 0.000 0.321 21 H C -0.717 174.618 175.328 0.011 0.000 1.087 21 H CA 0.264 56.308 56.048 -0.007 0.000 1.337 21 H CB 1.387 31.146 29.762 -0.004 0.000 1.440 21 H HN 0.526 nan 8.280 nan 0.000 0.490 22 I N 3.029 123.668 120.570 0.116 0.000 2.439 22 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 22 I C -0.122 176.064 176.117 0.115 0.000 1.021 22 I CA -0.530 60.823 61.300 0.088 0.000 1.091 22 I CB 1.340 39.355 38.000 0.024 0.000 1.242 22 I HN 0.516 nan 8.210 nan 0.000 0.439 23 H N 6.116 125.194 119.070 0.014 0.000 2.788 23 H HA 0.493 5.049 4.556 -0.000 0.000 0.254 23 H C 0.167 175.481 175.328 -0.023 0.000 1.541 23 H CA -0.481 55.562 56.048 -0.009 0.000 1.295 23 H CB 0.784 30.537 29.762 -0.014 0.000 1.592 23 H HN 0.662 nan 8.280 nan 0.000 0.545 24 A N 4.074 126.781 122.820 -0.187 0.000 3.037 24 A HA 0.243 4.563 4.320 -0.000 0.000 0.272 24 A C 0.467 177.865 177.584 -0.311 0.000 1.723 24 A CA -0.123 51.799 52.037 -0.191 0.000 1.413 24 A CB -1.010 17.892 19.000 -0.163 0.000 1.112 24 A HN 0.684 nan 8.150 nan 0.000 0.606 25 S N -0.021 115.509 115.700 -0.284 0.000 2.592 25 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 25 S C 0.539 175.075 174.600 -0.107 0.000 1.326 25 S CA -0.369 57.690 58.200 -0.236 0.000 1.024 25 S CB 0.142 63.285 63.200 -0.096 0.000 0.921 25 S HN 0.354 nan 8.310 nan 0.000 0.527 26 F N 1.574 121.491 119.950 -0.055 0.000 2.411 26 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 26 F C 1.928 177.718 175.800 -0.016 0.000 1.077 26 F CA 1.040 59.021 58.000 -0.032 0.000 1.439 26 F CB -0.357 38.628 39.000 -0.025 0.000 1.085 26 F HN 0.622 nan 8.300 nan 0.000 0.564 27 N N -1.388 117.409 118.700 0.162 0.000 2.193 27 N HA 0.094 4.834 4.740 -0.000 0.000 0.210 27 N C -0.243 175.316 175.510 0.082 0.000 1.215 27 N CA 0.162 53.277 53.050 0.109 0.000 0.901 27 N CB 0.601 39.145 38.487 0.095 0.000 1.060 27 N HN 0.279 nan 8.380 nan 0.000 0.508 28 N N -0.784 117.959 118.700 0.072 0.000 2.825 28 N HA 0.316 5.056 4.740 -0.000 0.000 0.253 28 N C -1.751 173.796 175.510 0.062 0.000 1.426 28 N CA -0.310 52.788 53.050 0.079 0.000 0.851 28 N CB 1.867 40.415 38.487 0.102 0.000 1.470 28 N HN -0.189 nan 8.380 nan 0.000 0.517 29 T N 0.136 114.741 114.554 0.083 0.000 3.160 29 T HA 0.330 4.680 4.350 -0.000 0.000 0.344 29 T C -0.420 174.346 174.700 0.110 0.000 0.981 29 T CA -0.547 61.598 62.100 0.075 0.000 1.170 29 T CB -0.489 68.405 68.868 0.043 0.000 1.016 29 T HN 0.451 nan 8.240 nan 0.000 0.492 30 I N 0.493 121.149 120.570 0.142 0.000 2.359 30 I HA 0.838 5.008 4.170 -0.000 0.000 0.294 30 I C -0.200 176.006 176.117 0.148 0.000 0.987 30 I CA -1.453 59.940 61.300 0.156 0.000 1.225 30 I CB 1.617 39.697 38.000 0.133 0.000 1.366 30 I HN 0.352 nan 8.210 nan 0.000 0.466 31 V N 2.035 122.039 119.914 0.149 0.000 2.370 31 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 31 V C 0.023 176.212 176.094 0.158 0.000 1.023 31 V CA -0.164 62.206 62.300 0.117 0.000 0.857 31 V CB 0.806 32.663 31.823 0.058 0.000 0.985 31 V HN 0.837 nan 8.190 nan 0.000 0.443 32 T N 7.147 121.795 114.554 0.156 0.000 2.791 32 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 32 T C -0.269 174.514 174.700 0.138 0.000 0.999 32 T CA -0.238 61.974 62.100 0.186 0.000 0.952 32 T CB 0.929 69.886 68.868 0.149 0.000 0.938 32 T HN 0.553 nan 8.240 nan 0.000 0.444 33 I N 3.746 124.370 120.570 0.089 0.000 2.315 33 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 33 I C 0.756 176.887 176.117 0.024 0.000 1.006 33 I CA -0.261 61.050 61.300 0.019 0.000 1.265 33 I CB 0.817 38.792 38.000 -0.041 0.000 1.387 33 I HN 0.565 nan 8.210 nan 0.000 0.475 34 T N 4.107 118.680 114.554 0.031 0.000 2.901 34 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 34 T C -0.516 174.163 174.700 -0.034 0.000 1.084 34 T CA -0.686 61.413 62.100 -0.001 0.000 1.008 34 T CB 1.657 70.564 68.868 0.066 0.000 1.170 34 T HN 0.615 nan 8.240 nan 0.000 0.509 35 D N 1.502 121.860 120.400 -0.071 0.000 2.372 35 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 35 D C 1.117 177.410 176.300 -0.012 0.000 1.297 35 D CA -0.488 53.477 54.000 -0.059 0.000 0.958 35 D CB 0.538 41.295 40.800 -0.071 0.000 1.114 35 D HN 0.387 nan 8.370 nan 0.000 0.496 36 R N -0.398 120.097 120.500 -0.009 0.000 2.357 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.202 36 R C 1.039 177.347 176.300 0.014 0.000 1.047 36 R CA 0.615 56.717 56.100 0.004 0.000 1.034 36 R CB -0.407 29.893 30.300 0.001 0.000 0.875 36 R HN 0.526 nan 8.270 nan 0.000 0.473 37 Q N -1.209 118.597 119.800 0.011 0.000 2.396 37 Q HA 0.184 4.524 4.340 -0.000 0.000 0.220 37 Q C 1.390 177.400 176.000 0.016 0.000 0.900 37 Q CA 1.068 56.878 55.803 0.011 0.000 0.925 37 Q CB 0.720 29.460 28.738 0.004 0.000 1.065 37 Q HN 0.458 nan 8.270 nan 0.000 0.535 38 G N 0.863 109.678 108.800 0.024 0.000 2.284 38 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.201 38 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.201 38 G C 0.083 174.976 174.900 -0.010 0.000 0.998 38 G CA -0.446 44.664 45.100 0.017 0.000 0.651 38 G HN 0.241 nan 8.290 nan 0.000 0.489 39 N N 2.351 121.046 118.700 -0.009 0.000 2.412 39 N HA 0.375 5.115 4.740 -0.000 0.000 0.279 39 N C 0.845 176.347 175.510 -0.013 0.000 1.287 39 N CA 0.785 53.829 53.050 -0.010 0.000 0.948 39 N CB 0.919 39.403 38.487 -0.004 0.000 1.255 39 N HN 0.766 nan 8.380 nan 0.000 0.485 40 A N 3.360 126.183 122.820 0.005 0.000 2.580 40 A HA -0.015 4.305 4.320 -0.000 0.000 0.244 40 A C 1.334 178.943 177.584 0.042 0.000 1.045 40 A CA 0.208 52.268 52.037 0.038 0.000 0.761 40 A CB 0.042 19.084 19.000 0.070 0.000 0.962 40 A HN 0.761 nan 8.150 nan 0.000 0.512 41 L N 2.405 123.618 121.223 -0.016 0.000 2.470 41 L HA 0.399 4.739 4.340 -0.000 0.000 0.219 41 L C 1.170 178.122 176.870 0.136 0.000 1.071 41 L CA 0.603 55.382 54.840 -0.102 0.000 0.850 41 L CB -0.124 41.606 42.059 -0.548 0.000 1.040 41 L HN 0.845 nan 8.230 nan 0.000 0.475 42 G N -0.515 108.364 108.800 0.131 0.000 2.596 42 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 42 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 42 G C -2.351 172.651 174.900 0.170 0.000 1.513 42 G CA -0.608 44.564 45.100 0.120 0.000 0.851 42 G HN 0.076 nan 8.290 nan 0.000 0.548 43 W N 0.311 121.624 121.300 0.022 0.000 3.033 43 W HA 0.851 5.511 4.660 0.000 0.000 0.336 43 W C -0.841 175.681 176.519 0.006 0.000 1.173 43 W CA -1.386 55.963 57.345 0.007 0.000 1.185 43 W CB 1.580 31.039 29.460 -0.002 0.000 1.425 43 W HN 1.339 nan 8.180 nan 0.000 0.536 44 A N 1.590 124.558 122.820 0.246 0.000 2.414 44 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 44 A C -1.148 176.616 177.584 0.300 0.000 1.054 44 A CA -0.587 51.509 52.037 0.099 0.000 0.724 44 A CB 1.947 20.954 19.000 0.011 0.000 1.267 44 A HN 0.627 nan 8.150 nan 0.000 0.418 45 T N 0.586 115.297 114.554 0.262 0.000 2.841 45 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 45 T C 1.163 175.947 174.700 0.141 0.000 1.000 45 T CA 0.332 62.585 62.100 0.255 0.000 0.977 45 T CB 1.254 70.333 68.868 0.353 0.000 0.979 45 T HN 1.449 nan 8.240 nan 0.000 0.446 46 A N 4.277 127.182 122.820 0.142 0.000 1.841 46 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 46 A C 2.379 180.083 177.584 0.201 0.000 1.199 46 A CA 2.251 54.389 52.037 0.168 0.000 0.621 46 A CB -1.591 17.502 19.000 0.156 0.000 0.835 46 A HN 1.111 nan 8.150 nan 0.000 0.445 47 G N -1.050 107.856 108.800 0.177 0.000 2.450 47 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 47 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 47 G C 1.343 176.288 174.900 0.074 0.000 1.130 47 G CA 1.230 46.428 45.100 0.164 0.000 0.760 47 G HN 0.873 nan 8.290 nan 0.000 0.557 48 G N -0.212 108.628 108.800 0.067 0.000 2.848 48 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 48 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 48 G C 1.134 175.986 174.900 -0.080 0.000 1.152 48 G CA 0.591 45.708 45.100 0.028 0.000 0.789 48 G HN 0.341 nan 8.290 nan 0.000 0.531 49 S N 0.581 116.180 115.700 -0.167 0.000 2.596 49 S HA 0.490 4.960 4.470 -0.000 0.000 0.248 49 S C 1.346 175.552 174.600 -0.656 0.000 1.162 49 S CA 0.246 58.242 58.200 -0.341 0.000 1.185 49 S CB -0.052 62.959 63.200 -0.315 0.000 0.833 49 S HN 0.954 nan 8.310 nan 0.000 0.472 50 G N 2.403 110.933 108.800 -0.450 0.000 3.299 50 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 50 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 50 G C -0.113 174.597 174.900 -0.316 0.000 1.741 50 G CA -0.351 44.485 45.100 -0.441 0.000 1.151 50 G HN 0.572 nan 8.290 nan 0.000 0.561 51 F N 3.388 123.325 119.950 -0.022 0.000 2.642 51 F HA 0.622 5.149 4.527 -0.000 0.000 0.371 51 F C 0.994 176.794 175.800 -0.001 0.000 1.120 51 F CA -0.467 57.529 58.000 -0.006 0.000 1.331 51 F CB -0.024 38.972 39.000 -0.007 0.000 1.044 51 F HN 0.551 nan 8.300 nan 0.000 0.594 52 R N 1.233 121.887 120.500 0.256 0.000 3.029 52 R HA 0.617 4.957 4.340 -0.000 0.000 0.239 52 R C 1.077 177.451 176.300 0.124 0.000 1.351 52 R CA -0.393 55.806 56.100 0.165 0.000 1.052 52 R CB 0.381 30.740 30.300 0.099 0.000 1.354 52 R HN 0.923 nan 8.270 nan 0.000 0.499 53 G N 0.845 109.697 108.800 0.087 0.000 2.698 53 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.346 53 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.346 53 G C 1.136 176.061 174.900 0.042 0.000 1.287 53 G CA 2.232 47.367 45.100 0.058 0.000 0.990 53 G HN 0.709 nan 8.290 nan 0.000 0.545 54 S N -0.025 115.692 115.700 0.028 0.000 2.378 54 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 54 S C 2.199 176.786 174.600 -0.022 0.000 1.052 54 S CA 2.364 60.569 58.200 0.008 0.000 1.084 54 S CB -0.399 62.807 63.200 0.010 0.000 0.950 54 S HN 0.658 nan 8.310 nan 0.000 0.440 55 R N 2.199 122.681 120.500 -0.029 0.000 2.148 55 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 55 R C 2.370 178.468 176.300 -0.337 0.000 1.103 55 R CA 1.633 57.646 56.100 -0.145 0.000 0.983 55 R CB -0.501 29.756 30.300 -0.072 0.000 0.874 55 R HN 0.862 nan 8.270 nan 0.000 0.451 56 K N -0.917 119.420 120.400 -0.105 0.000 2.288 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 56 K C 1.226 177.787 176.600 -0.066 0.000 1.048 56 K CA 1.347 57.620 56.287 -0.025 0.000 0.956 56 K CB -0.048 32.565 32.500 0.189 0.000 0.746 56 K HN -0.177 nan 8.250 nan 0.000 0.461 57 S N 1.434 117.101 115.700 -0.055 0.000 2.596 57 S HA 0.095 4.565 4.470 -0.000 0.000 0.248 57 S C -0.469 174.107 174.600 -0.041 0.000 1.162 57 S CA -0.447 57.743 58.200 -0.016 0.000 1.185 57 S CB -0.574 62.644 63.200 0.030 0.000 0.833 57 S HN 0.522 nan 8.310 nan 0.000 0.472 58 T N -1.148 113.340 114.554 -0.111 0.000 2.942 58 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 58 T C -1.916 172.758 174.700 -0.044 0.000 1.044 58 T CA -1.745 60.305 62.100 -0.083 0.000 1.023 58 T CB 1.621 70.413 68.868 -0.128 0.000 1.123 58 T HN -0.053 nan 8.240 nan 0.000 0.512 59 P HA -0.100 nan 4.420 nan 0.000 0.217 59 P C 1.446 178.815 177.300 0.115 0.000 1.150 59 P CA 0.999 64.128 63.100 0.049 0.000 0.832 59 P CB -0.083 31.647 31.700 0.051 0.000 0.787 60 F N 1.228 121.144 119.950 -0.057 0.000 2.126 60 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 60 F C 2.312 178.129 175.800 0.029 0.000 1.096 60 F CA 1.266 59.253 58.000 -0.021 0.000 1.255 60 F CB -0.413 38.558 39.000 -0.048 0.000 0.997 60 F HN -0.066 nan 8.300 nan 0.000 0.479 61 A N 1.089 123.763 122.820 -0.244 0.000 1.870 61 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 61 A C 2.374 179.976 177.584 0.030 0.000 1.224 61 A CA 2.611 54.543 52.037 -0.175 0.000 0.650 61 A CB -1.761 17.098 19.000 -0.234 0.000 0.836 61 A HN 0.585 nan 8.150 nan 0.000 0.454 62 A N -1.225 121.612 122.820 0.028 0.000 1.940 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 62 A C 2.220 179.836 177.584 0.052 0.000 1.176 62 A CA 2.067 54.132 52.037 0.047 0.000 0.631 62 A CB -0.633 18.388 19.000 0.035 0.000 0.814 62 A HN 0.755 nan 8.150 nan 0.000 0.446 63 Q N -0.380 119.467 119.800 0.078 0.000 1.967 63 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 63 Q C 2.077 178.132 176.000 0.091 0.000 0.985 63 Q CA 2.343 58.218 55.803 0.121 0.000 0.839 63 Q CB -0.411 28.479 28.738 0.252 0.000 0.906 63 Q HN 0.496 nan 8.270 nan 0.000 0.423 64 V N 0.666 120.593 119.914 0.023 0.000 2.469 64 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 64 V C 2.024 178.102 176.094 -0.027 0.000 1.064 64 V CA 2.139 64.424 62.300 -0.025 0.000 1.066 64 V CB -0.679 30.993 31.823 -0.251 0.000 0.667 64 V HN 0.520 nan 8.190 nan 0.000 0.461 65 A N 0.036 122.850 122.820 -0.009 0.000 1.854 65 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 65 A C 2.517 180.110 177.584 0.014 0.000 1.192 65 A CA 1.945 53.983 52.037 0.002 0.000 0.611 65 A CB -1.241 17.786 19.000 0.045 0.000 0.832 65 A HN 0.884 nan 8.150 nan 0.000 0.442 66 A N 1.098 123.934 122.820 0.027 0.000 1.869 66 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 66 A C 1.992 179.585 177.584 0.015 0.000 1.203 66 A CA 2.307 54.353 52.037 0.014 0.000 0.638 66 A CB -1.024 17.984 19.000 0.013 0.000 0.831 66 A HN 0.800 nan 8.150 nan 0.000 0.450 67 E N -0.409 119.816 120.200 0.042 0.000 2.160 67 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 67 E C 2.058 178.686 176.600 0.047 0.000 0.991 67 E CA 1.424 57.864 56.400 0.067 0.000 0.810 67 E CB -0.373 29.375 29.700 0.080 0.000 0.742 67 E HN 0.632 nan 8.360 nan 0.000 0.466 68 R N 0.233 120.740 120.500 0.012 0.000 2.189 68 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 68 R C 2.077 178.359 176.300 -0.030 0.000 1.092 68 R CA 1.174 57.261 56.100 -0.021 0.000 0.989 68 R CB -0.466 29.799 30.300 -0.058 0.000 0.876 68 R HN 0.351 nan 8.270 nan 0.000 0.457 69 C N -0.399 118.893 119.300 -0.013 0.000 2.475 69 C HA 0.202 4.662 4.460 -0.000 0.000 0.279 69 C C 2.751 177.760 174.990 0.032 0.000 1.322 69 C CA 0.739 59.746 59.018 -0.017 0.000 1.734 69 C CB -0.771 26.962 27.740 -0.010 0.000 2.005 69 C HN 0.680 nan 8.230 nan 0.000 0.495 70 A N -0.074 122.799 122.820 0.088 0.000 1.978 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 70 A C 1.710 179.388 177.584 0.156 0.000 1.170 70 A CA 2.124 54.302 52.037 0.234 0.000 0.636 70 A CB -0.734 18.502 19.000 0.393 0.000 0.810 70 A HN 0.623 nan 8.150 nan 0.000 0.448 71 D N -1.078 119.369 120.400 0.078 0.000 2.355 71 D HA 0.302 4.942 4.640 -0.000 0.000 0.253 71 D C 0.896 177.207 176.300 0.018 0.000 1.187 71 D CA 0.821 54.843 54.000 0.036 0.000 0.900 71 D CB -0.123 40.680 40.800 0.004 0.000 0.915 71 D HN 0.363 nan 8.370 nan 0.000 0.516 72 A N -1.294 121.556 122.820 0.050 0.000 1.827 72 A HA 0.070 4.390 4.320 -0.000 0.000 0.196 72 A C 1.645 179.316 177.584 0.144 0.000 1.833 72 A CA 0.452 52.518 52.037 0.047 0.000 1.363 72 A CB 0.086 19.075 19.000 -0.018 0.000 1.439 72 A HN 0.182 nan 8.150 nan 0.000 0.391 73 V N -1.743 118.278 119.914 0.177 0.000 3.471 73 V HA 0.208 4.328 4.120 -0.000 0.000 0.258 73 V C 1.726 177.988 176.094 0.281 0.000 1.192 73 V CA 1.565 64.016 62.300 0.251 0.000 1.116 73 V CB -0.405 31.514 31.823 0.160 0.000 0.792 73 V HN 0.348 nan 8.190 nan 0.000 0.459 74 K N 1.228 121.770 120.400 0.237 0.000 2.025 74 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 74 K C 2.186 178.847 176.600 0.103 0.000 1.049 74 K CA 1.787 58.162 56.287 0.147 0.000 0.933 74 K CB -0.151 32.387 32.500 0.063 0.000 0.714 74 K HN 0.643 nan 8.250 nan 0.000 0.438 75 E N 0.026 120.278 120.200 0.088 0.000 2.409 75 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 75 E C 1.235 177.871 176.600 0.060 0.000 1.024 75 E CA 0.982 57.407 56.400 0.042 0.000 0.861 75 E CB -0.493 29.208 29.700 0.002 0.000 0.788 75 E HN 0.492 nan 8.360 nan 0.000 0.521 76 Y N 1.513 121.832 120.300 0.031 0.000 2.578 76 Y HA 0.128 4.678 4.550 -0.000 0.000 0.297 76 Y C 1.114 177.034 175.900 0.034 0.000 1.176 76 Y CA 0.435 58.556 58.100 0.035 0.000 1.315 76 Y CB 0.091 38.581 38.460 0.050 0.000 1.031 76 Y HN 0.244 nan 8.280 nan 0.000 0.524 77 G N 1.283 110.198 108.800 0.192 0.000 2.248 77 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 77 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 77 G C -0.373 174.597 174.900 0.117 0.000 1.082 77 G CA -0.015 45.160 45.100 0.125 0.000 0.863 77 G HN 0.161 nan 8.290 nan 0.000 0.495 78 I N -0.303 120.341 120.570 0.124 0.000 2.428 78 I HA 0.442 4.612 4.170 -0.000 0.000 0.296 78 I C 0.877 177.027 176.117 0.054 0.000 0.985 78 I CA -0.545 60.832 61.300 0.129 0.000 1.260 78 I CB 1.583 39.734 38.000 0.251 0.000 1.389 78 I HN 0.060 nan 8.210 nan 0.000 0.484 79 K N 4.181 124.617 120.400 0.061 0.000 2.410 79 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 79 K C 0.183 176.820 176.600 0.063 0.000 1.268 79 K CA 0.376 56.665 56.287 0.003 0.000 0.896 79 K CB 0.148 32.653 32.500 0.008 0.000 1.401 79 K HN 0.758 nan 8.250 nan 0.000 0.479 80 N N 0.915 119.683 118.700 0.114 0.000 2.577 80 N HA 0.746 5.486 4.740 -0.000 0.000 0.285 80 N C -0.738 174.859 175.510 0.144 0.000 1.309 80 N CA -1.064 52.070 53.050 0.141 0.000 0.798 80 N CB 2.219 40.750 38.487 0.073 0.000 1.463 80 N HN 0.037 nan 8.380 nan 0.000 0.518 81 L N -4.276 117.005 121.223 0.096 0.000 2.921 81 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 81 L C -1.320 175.540 176.870 -0.017 0.000 0.984 81 L CA -1.036 53.818 54.840 0.025 0.000 0.951 81 L CB 1.494 43.546 42.059 -0.012 0.000 1.495 81 L HN 0.524 nan 8.230 nan 0.000 0.414 82 E N 0.380 120.549 120.200 -0.052 0.000 3.218 82 E HA 0.716 5.066 4.350 -0.000 0.000 0.265 82 E C -1.145 175.394 176.600 -0.102 0.000 1.393 82 E CA -0.297 56.063 56.400 -0.067 0.000 1.160 82 E CB 1.302 30.957 29.700 -0.075 0.000 1.272 82 E HN 0.482 nan 8.360 nan 0.000 0.720 83 V N 1.305 121.155 119.914 -0.107 0.000 2.567 83 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 83 V C -1.171 174.846 176.094 -0.128 0.000 1.047 83 V CA -0.640 61.589 62.300 -0.117 0.000 0.880 83 V CB 1.385 33.164 31.823 -0.074 0.000 1.009 83 V HN 0.500 nan 8.190 nan 0.000 0.429 84 M N 5.483 124.974 119.600 -0.181 0.000 2.227 84 M HA 0.744 5.224 4.480 -0.000 0.000 0.335 84 M C -0.953 175.313 176.300 -0.057 0.000 1.053 84 M CA -0.332 54.880 55.300 -0.146 0.000 0.973 84 M CB 1.763 34.174 32.600 -0.315 0.000 1.623 84 M HN 0.418 nan 8.290 nan 0.000 0.434 85 V N 4.504 124.405 119.914 -0.023 0.000 2.668 85 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 85 V C -1.005 175.082 176.094 -0.013 0.000 1.071 85 V CA -0.958 61.334 62.300 -0.014 0.000 0.894 85 V CB 2.184 33.988 31.823 -0.032 0.000 1.008 85 V HN 0.820 nan 8.190 nan 0.000 0.425 86 K N 2.790 123.179 120.400 -0.019 0.000 2.469 86 K HA 0.925 5.245 4.320 -0.000 0.000 0.254 86 K C -0.092 176.433 176.600 -0.126 0.000 0.939 86 K CA -0.255 56.006 56.287 -0.043 0.000 0.812 86 K CB 2.443 34.946 32.500 0.005 0.000 1.301 86 K HN 1.543 nan 8.250 nan 0.000 0.433 87 G N 1.923 110.635 108.800 -0.146 0.000 2.716 87 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 87 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 87 G C -2.530 172.203 174.900 -0.279 0.000 1.337 87 G CA -0.419 44.539 45.100 -0.236 0.000 0.829 87 G HN 0.551 nan 8.290 nan 0.000 0.599 88 P HA 0.483 nan 4.420 nan 0.000 0.320 88 P C 1.189 178.170 177.300 -0.532 0.000 1.421 88 P CA 1.507 64.326 63.100 -0.470 0.000 0.868 88 P CB -0.226 31.100 31.700 -0.624 0.000 2.140 89 G N 0.166 108.522 108.800 -0.740 0.000 2.901 89 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.654 89 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.654 89 G C -2.544 172.275 174.900 -0.135 0.000 1.550 89 G CA -0.276 44.601 45.100 -0.372 0.000 0.978 89 G HN 0.564 nan 8.290 nan 0.000 0.566 90 P HA 0.369 nan 4.420 nan 0.000 0.273 90 P C 1.247 178.533 177.300 -0.023 0.000 1.250 90 P CA 1.450 64.543 63.100 -0.012 0.000 0.793 90 P CB 0.418 32.127 31.700 0.014 0.000 1.011 91 G N 0.517 109.314 108.800 -0.004 0.000 2.220 91 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.269 91 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.269 91 G C 1.392 176.285 174.900 -0.013 0.000 0.977 91 G CA 0.698 45.800 45.100 0.004 0.000 0.634 91 G HN 0.677 nan 8.290 nan 0.000 0.539 92 R N 0.619 121.095 120.500 -0.039 0.000 2.117 92 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 92 R C 2.218 178.499 176.300 -0.032 0.000 1.143 92 R CA 2.293 58.361 56.100 -0.054 0.000 0.968 92 R CB -0.217 30.033 30.300 -0.083 0.000 0.863 92 R HN 0.646 nan 8.270 nan 0.000 0.444 93 E N -1.310 118.879 120.200 -0.018 0.000 2.330 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.200 93 E C 1.719 178.323 176.600 0.007 0.000 0.922 93 E CA 0.396 56.792 56.400 -0.007 0.000 0.935 93 E CB 0.341 30.037 29.700 -0.005 0.000 0.917 93 E HN 0.183 nan 8.360 nan 0.000 0.491 94 S N 0.783 116.493 115.700 0.017 0.000 2.368 94 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 94 S C 2.216 176.840 174.600 0.040 0.000 1.044 94 S CA 2.282 60.506 58.200 0.039 0.000 1.062 94 S CB -0.577 62.656 63.200 0.056 0.000 0.931 94 S HN 0.361 nan 8.310 nan 0.000 0.440 95 T N 1.421 115.992 114.554 0.028 0.000 2.597 95 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 95 T C 1.726 176.431 174.700 0.008 0.000 1.053 95 T CA 2.054 64.166 62.100 0.020 0.000 1.165 95 T CB -0.773 68.100 68.868 0.009 0.000 0.863 95 T HN 0.507 nan 8.240 nan 0.000 0.427 96 I N 0.473 121.041 120.570 -0.004 0.000 2.053 96 I HA -0.292 3.878 4.170 -0.000 0.000 0.236 96 I C 2.990 179.113 176.117 0.009 0.000 1.038 96 I CA 2.198 63.492 61.300 -0.011 0.000 1.304 96 I CB -0.560 37.433 38.000 -0.012 0.000 1.023 96 I HN 0.279 nan 8.210 nan 0.000 0.395 97 R N 0.387 120.900 120.500 0.022 0.000 2.162 97 R HA -0.299 4.041 4.340 -0.000 0.000 0.245 97 R C 2.375 178.706 176.300 0.052 0.000 1.129 97 R CA 2.348 58.470 56.100 0.036 0.000 0.940 97 R CB -0.681 29.642 30.300 0.038 0.000 0.875 97 R HN 0.534 nan 8.270 nan 0.000 0.437 98 A N 0.579 123.434 122.820 0.059 0.000 1.883 98 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 98 A C 2.046 179.680 177.584 0.083 0.000 1.186 98 A CA 1.315 53.398 52.037 0.077 0.000 0.624 98 A CB -0.645 18.406 19.000 0.085 0.000 0.822 98 A HN 0.281 nan 8.150 nan 0.000 0.444 99 L N 1.368 122.615 121.223 0.039 0.000 1.971 99 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 99 L C 2.327 179.263 176.870 0.111 0.000 1.072 99 L CA 2.734 57.568 54.840 -0.009 0.000 0.758 99 L CB -0.892 41.094 42.059 -0.122 0.000 0.889 99 L HN 0.679 nan 8.230 nan 0.000 0.433 100 N N -0.313 118.442 118.700 0.091 0.000 2.142 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 100 N C 1.683 177.285 175.510 0.153 0.000 1.023 100 N CA 1.495 54.633 53.050 0.145 0.000 0.852 100 N CB -0.078 38.456 38.487 0.080 0.000 0.998 100 N HN 0.443 nan 8.380 nan 0.000 0.424 101 A N 0.753 123.641 122.820 0.113 0.000 2.067 101 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 101 A C 2.113 179.762 177.584 0.108 0.000 1.158 101 A CA 1.275 53.367 52.037 0.092 0.000 0.661 101 A CB -0.686 18.357 19.000 0.073 0.000 0.801 101 A HN 0.491 nan 8.150 nan 0.000 0.452 102 A N -0.891 122.032 122.820 0.171 0.000 2.261 102 A HA 0.420 4.740 4.320 -0.000 0.000 0.208 102 A C 1.387 179.038 177.584 0.112 0.000 1.223 102 A CA 0.869 53.015 52.037 0.182 0.000 0.833 102 A CB -1.388 17.782 19.000 0.283 0.000 0.830 102 A HN 1.935 nan 8.150 nan 0.000 0.483 103 G N -1.371 107.472 108.800 0.071 0.000 2.545 103 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.279 103 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.279 103 G C -0.521 174.230 174.900 -0.248 0.000 1.131 103 G CA -0.218 44.837 45.100 -0.076 0.000 1.100 103 G HN 0.372 nan 8.290 nan 0.000 0.525 104 F N -0.461 119.494 119.950 0.009 0.000 2.579 104 F HA 0.547 5.074 4.527 -0.000 0.000 0.325 104 F C 0.609 176.411 175.800 0.004 0.000 1.162 104 F CA -1.289 56.715 58.000 0.007 0.000 0.946 104 F CB 1.949 40.953 39.000 0.006 0.000 1.211 104 F HN 0.148 nan 8.300 nan 0.000 0.447 105 R N 4.835 125.424 120.500 0.149 0.000 3.152 105 R HA 0.190 4.530 4.340 -0.000 0.000 0.209 105 R C -0.038 176.325 176.300 0.105 0.000 1.649 105 R CA 0.060 56.216 56.100 0.094 0.000 1.185 105 R CB -0.869 29.462 30.300 0.053 0.000 1.258 105 R HN 0.719 nan 8.270 nan 0.000 0.656 106 I N 1.999 122.629 120.570 0.101 0.000 2.892 106 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 106 I C 0.756 176.893 176.117 0.034 0.000 1.205 106 I CA 0.933 62.269 61.300 0.060 0.000 1.409 106 I CB 0.880 38.905 38.000 0.042 0.000 1.367 106 I HN 0.850 nan 8.210 nan 0.000 0.597 107 T N 2.609 117.173 114.554 0.016 0.000 3.429 107 T HA 0.305 4.655 4.350 -0.000 0.000 0.212 107 T C 0.054 174.753 174.700 -0.002 0.000 0.980 107 T CA -0.435 61.670 62.100 0.008 0.000 1.201 107 T CB -0.128 68.744 68.868 0.007 0.000 1.289 107 T HN 0.580 nan 8.240 nan 0.000 0.346 108 N N 0.852 119.545 118.700 -0.012 0.000 2.372 108 N HA 0.658 5.398 4.740 -0.000 0.000 0.291 108 N C -1.384 174.109 175.510 -0.029 0.000 1.024 108 N CA -0.555 52.484 53.050 -0.017 0.000 0.873 108 N CB 1.750 40.227 38.487 -0.017 0.000 1.206 108 N HN 0.487 nan 8.380 nan 0.000 0.486 109 I N 1.365 121.920 120.570 -0.024 0.000 2.362 109 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 109 I C -0.213 175.887 176.117 -0.027 0.000 0.994 109 I CA -0.621 60.661 61.300 -0.031 0.000 1.158 109 I CB 1.275 39.261 38.000 -0.024 0.000 1.315 109 I HN 0.505 nan 8.210 nan 0.000 0.451 110 T N 0.307 114.840 114.554 -0.034 0.000 2.893 110 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 110 T C -0.889 173.797 174.700 -0.023 0.000 1.027 110 T CA -0.867 61.218 62.100 -0.024 0.000 0.988 110 T CB 2.313 71.168 68.868 -0.022 0.000 1.043 110 T HN 0.403 nan 8.240 nan 0.000 0.461 111 D N 1.947 122.338 120.400 -0.015 0.000 2.428 111 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 111 D C 1.223 177.521 176.300 -0.003 0.000 1.123 111 D CA -0.767 53.225 54.000 -0.013 0.000 0.869 111 D CB 0.703 41.494 40.800 -0.015 0.000 1.032 111 D HN 0.502 nan 8.370 nan 0.000 0.506 112 V N 1.404 121.321 119.914 0.005 0.000 3.563 112 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 112 V C 0.792 176.893 176.094 0.011 0.000 1.290 112 V CA -0.340 61.972 62.300 0.019 0.000 1.201 112 V CB -1.191 30.662 31.823 0.049 0.000 1.045 112 V HN 0.407 nan 8.190 nan 0.000 0.425 113 T N 5.826 120.377 114.554 -0.006 0.000 2.738 113 T HA 0.122 4.472 4.350 -0.000 0.000 0.277 113 T C -1.788 172.907 174.700 -0.008 0.000 0.981 113 T CA 0.062 62.151 62.100 -0.019 0.000 1.211 113 T CB 0.193 69.040 68.868 -0.035 0.000 0.932 113 T HN 0.563 nan 8.240 nan 0.000 0.522 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C -0.740 176.555 177.300 -0.008 0.000 1.220 114 P CA -0.427 62.667 63.100 -0.010 0.000 0.768 114 P CB 0.282 31.977 31.700 -0.009 0.000 0.848 115 I N 1.845 122.409 120.570 -0.009 0.000 2.540 115 I HA 0.426 4.596 4.170 -0.000 0.000 0.280 115 I C -2.465 173.643 176.117 -0.015 0.000 1.083 115 I CA -2.575 58.733 61.300 0.013 0.000 1.080 115 I CB 1.442 39.473 38.000 0.051 0.000 1.205 115 I HN 0.102 nan 8.210 nan 0.000 0.459 116 P HA 0.198 nan 4.420 nan 0.000 0.271 116 P C -0.581 176.742 177.300 0.039 0.000 1.216 116 P CA -0.030 63.016 63.100 -0.090 0.000 0.776 116 P CB 0.593 32.266 31.700 -0.045 0.000 0.881 117 H N 1.852 120.924 119.070 0.004 0.000 2.794 117 H HA 0.209 4.765 4.556 -0.000 0.000 0.256 117 H C 0.129 175.459 175.328 0.003 0.000 1.637 117 H CA -0.505 55.545 56.048 0.003 0.000 1.222 117 H CB -1.548 28.215 29.762 0.002 0.000 1.545 117 H HN 0.553 nan 8.280 nan 0.000 0.518 118 N N 0.039 118.799 118.700 0.101 0.000 2.371 118 N HA -0.137 4.603 4.740 -0.000 0.000 0.286 118 N C 0.407 175.939 175.510 0.038 0.000 1.438 118 N CA 0.381 53.465 53.050 0.057 0.000 0.640 118 N CB -0.341 38.178 38.487 0.053 0.000 0.914 118 N HN 0.702 nan 8.380 nan 0.000 0.495 119 G N 0.523 109.335 108.800 0.019 0.000 2.574 119 G HA2 0.180 4.140 3.960 -0.000 0.000 0.158 119 G HA3 0.180 4.140 3.960 -0.000 0.000 0.158 119 G C 0.022 174.925 174.900 0.005 0.000 1.494 119 G CA 0.177 45.282 45.100 0.008 0.000 0.742 119 G HN 0.576 nan 8.290 nan 0.000 0.718 120 C N 2.103 121.404 119.300 0.001 0.000 2.601 120 C HA 0.589 5.049 4.460 -0.000 0.000 0.409 120 C C 0.887 175.881 174.990 0.006 0.000 1.293 120 C CA -0.551 58.468 59.018 0.002 0.000 2.101 120 C CB 0.295 28.035 27.740 -0.001 0.000 2.639 120 C HN 0.452 nan 8.230 nan 0.000 0.592 121 R N 4.511 125.014 120.500 0.006 0.000 2.242 121 R HA 0.219 4.559 4.340 -0.000 0.000 0.334 121 R C -1.816 174.489 176.300 0.007 0.000 1.071 121 R CA -0.659 55.446 56.100 0.007 0.000 0.922 121 R CB 0.418 30.721 30.300 0.005 0.000 1.023 121 R HN 0.653 nan 8.270 nan 0.000 0.458 122 P HA 0.129 nan 4.420 nan 0.000 0.269 122 P C -2.516 174.788 177.300 0.008 0.000 1.215 122 P CA -0.924 62.182 63.100 0.011 0.000 0.780 122 P CB 0.039 31.748 31.700 0.015 0.000 0.898 123 P HA 0.097 nan 4.420 nan 0.000 0.271 123 P C 0.788 178.088 177.300 0.001 0.000 1.216 123 P CA -0.223 62.879 63.100 0.004 0.000 0.776 123 P CB 1.207 32.910 31.700 0.005 0.000 0.881 124 K N 1.884 122.284 120.400 -0.001 0.000 1.971 124 K HA -0.150 4.170 4.320 -0.000 0.000 0.221 124 K C 0.895 177.490 176.600 -0.008 0.000 1.050 124 K CA 1.251 57.535 56.287 -0.004 0.000 0.967 124 K CB -0.507 31.991 32.500 -0.004 0.000 0.733 124 K HN 0.538 nan 8.250 nan 0.000 0.445 125 K N -0.606 119.789 120.400 -0.008 0.000 1.662 125 K HA -0.217 4.103 4.320 -0.000 0.000 0.637 125 K C -0.842 175.747 176.600 -0.018 0.000 1.779 125 K CA 0.871 57.151 56.287 -0.012 0.000 1.097 125 K CB -0.227 32.266 32.500 -0.013 0.000 1.876 125 K HN 0.290 nan 8.250 nan 0.000 0.629 126 R N 0.516 121.002 120.500 -0.025 0.000 3.477 126 R HA -0.230 4.110 4.340 -0.000 0.000 0.144 126 R C 0.172 176.456 176.300 -0.026 0.000 0.906 126 R CA 1.009 57.090 56.100 -0.031 0.000 0.894 126 R CB -0.927 29.345 30.300 -0.047 0.000 2.084 126 R HN 0.550 nan 8.270 nan 0.000 0.297 127 R N 2.045 122.532 120.500 -0.022 0.000 2.754 127 R HA 0.240 4.580 4.340 -0.000 0.000 0.255 127 R C -0.765 175.525 176.300 -0.017 0.000 1.723 127 R CA -0.196 55.893 56.100 -0.018 0.000 1.596 127 R CB 0.504 30.796 30.300 -0.013 0.000 1.424 127 R HN 0.394 nan 8.270 nan 0.000 0.662 128 V N 0.000 119.902 119.914 -0.019 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 -0.017 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