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 3i1z_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 0.000 176.285 176.300 -0.025 0.000 0.893 12 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 12 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 13 K N 0.311 120.762 120.400 0.085 0.000 2.303 13 K HA -0.340 3.980 4.320 -0.000 0.000 0.196 13 K C -0.158 176.518 176.600 0.127 0.000 0.688 13 K CA 2.663 59.043 56.287 0.156 0.000 1.007 13 K CB -0.844 31.836 32.500 0.300 0.000 0.582 13 K HN 0.788 nan 8.250 nan 0.000 0.876 14 Q N -2.344 117.579 119.800 0.204 0.000 3.001 14 Q HA -0.100 4.240 4.340 -0.000 0.000 0.109 14 Q C -0.349 175.723 176.000 0.120 0.000 1.575 14 Q CA 0.847 56.736 55.803 0.144 0.000 0.345 14 Q CB -0.663 28.114 28.738 0.065 0.000 0.591 14 Q HN 0.282 nan 8.270 nan 0.000 0.321 15 V N 2.463 122.448 119.914 0.118 0.000 3.408 15 V HA 0.244 4.364 4.120 -0.000 0.000 0.263 15 V C 1.118 177.248 176.094 0.060 0.000 1.503 15 V CA 2.238 64.581 62.300 0.073 0.000 1.046 15 V CB 0.449 32.302 31.823 0.049 0.000 0.851 15 V HN 1.734 nan 8.190 nan 0.000 0.435 16 S N 1.154 116.899 115.700 0.076 0.000 1.799 16 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 16 S C -0.102 174.544 174.600 0.077 0.000 0.932 16 S CA 1.745 59.984 58.200 0.066 0.000 1.516 16 S CB -2.135 61.090 63.200 0.042 0.000 1.962 16 S HN 1.071 nan 8.310 nan 0.000 0.542 17 D N 2.196 122.632 120.400 0.059 0.000 2.391 17 D HA 0.753 5.393 4.640 -0.000 0.000 0.245 17 D C 0.235 176.549 176.300 0.023 0.000 1.069 17 D CA 0.213 54.243 54.000 0.050 0.000 0.831 17 D CB 1.138 41.956 40.800 0.029 0.000 1.204 17 D HN 0.699 nan 8.370 nan 0.000 0.503 18 G N -0.074 108.732 108.800 0.011 0.000 2.932 18 G HA2 0.607 4.567 3.960 -0.000 0.000 0.283 18 G HA3 0.607 4.567 3.960 -0.000 0.000 0.283 18 G C -1.201 173.628 174.900 -0.118 0.000 1.336 18 G CA -0.940 44.126 45.100 -0.057 0.000 1.056 18 G HN 0.409 nan 8.290 nan 0.000 0.522 19 V N 0.326 120.123 119.914 -0.196 0.000 2.487 19 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 19 V C 0.264 176.147 176.094 -0.351 0.000 1.028 19 V CA -0.739 61.382 62.300 -0.297 0.000 0.860 19 V CB 1.462 33.022 31.823 -0.438 0.000 0.991 19 V HN 1.052 nan 8.190 nan 0.000 0.427 20 A N 4.367 127.023 122.820 -0.273 0.000 2.650 20 A HA 0.484 4.804 4.320 -0.000 0.000 0.320 20 A C -0.234 177.297 177.584 -0.088 0.000 1.466 20 A CA -0.268 51.655 52.037 -0.190 0.000 1.099 20 A CB -0.522 18.388 19.000 -0.149 0.000 1.136 20 A HN 0.829 nan 8.150 nan 0.000 0.532 21 H N 2.922 121.968 119.070 -0.040 0.000 2.652 21 H HA 0.450 5.006 4.556 -0.000 0.000 0.298 21 H C 0.088 175.419 175.328 0.005 0.000 1.076 21 H CA -0.397 55.642 56.048 -0.015 0.000 1.360 21 H CB 0.716 30.470 29.762 -0.013 0.000 1.421 21 H HN 0.711 nan 8.280 nan 0.000 0.464 22 I N 0.296 120.954 120.570 0.148 0.000 2.569 22 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 22 I C -0.456 175.725 176.117 0.106 0.000 1.028 22 I CA -1.043 60.315 61.300 0.096 0.000 1.082 22 I CB 2.402 40.430 38.000 0.046 0.000 1.264 22 I HN 0.386 nan 8.210 nan 0.000 0.429 23 H N 5.278 124.341 119.070 -0.011 0.000 2.439 23 H HA 0.649 5.205 4.556 -0.000 0.000 0.239 23 H C -0.564 174.746 175.328 -0.031 0.000 1.432 23 H CA -0.503 55.526 56.048 -0.031 0.000 1.373 23 H CB 0.827 30.564 29.762 -0.042 0.000 1.463 23 H HN 0.825 nan 8.280 nan 0.000 0.530 24 A N 3.848 126.535 122.820 -0.221 0.000 2.797 24 A HA 0.351 4.671 4.320 -0.000 0.000 0.296 24 A C 0.808 178.148 177.584 -0.406 0.000 1.580 24 A CA 0.254 52.137 52.037 -0.257 0.000 1.277 24 A CB -0.862 18.029 19.000 -0.183 0.000 1.101 24 A HN 0.761 nan 8.150 nan 0.000 0.562 25 S N 1.523 116.943 115.700 -0.467 0.000 2.607 25 S HA 0.537 5.006 4.470 -0.000 0.000 0.272 25 S C 0.731 175.193 174.600 -0.230 0.000 1.166 25 S CA -0.092 57.910 58.200 -0.331 0.000 1.021 25 S CB 0.046 63.118 63.200 -0.214 0.000 1.113 25 S HN 0.396 nan 8.310 nan 0.000 0.531 26 F N 0.976 120.875 119.950 -0.086 0.000 2.270 26 F HA 0.185 4.712 4.527 -0.000 0.000 0.295 26 F C 2.247 178.029 175.800 -0.029 0.000 1.087 26 F CA 0.903 58.875 58.000 -0.047 0.000 1.365 26 F CB -0.606 38.376 39.000 -0.031 0.000 1.056 26 F HN 0.454 nan 8.300 nan 0.000 0.506 27 N N -0.942 117.850 118.700 0.153 0.000 2.251 27 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 27 N C 0.373 175.923 175.510 0.066 0.000 1.019 27 N CA 0.662 53.772 53.050 0.099 0.000 0.862 27 N CB 0.024 38.565 38.487 0.089 0.000 0.992 27 N HN 0.055 nan 8.380 nan 0.000 0.429 28 N N -0.868 117.858 118.700 0.044 0.000 2.357 28 N HA 0.303 5.043 4.740 -0.000 0.000 0.284 28 N C -1.698 173.815 175.510 0.004 0.000 1.236 28 N CA -0.108 52.971 53.050 0.047 0.000 0.774 28 N CB 1.830 40.364 38.487 0.078 0.000 1.534 28 N HN -0.167 nan 8.380 nan 0.000 0.478 29 T N 1.914 116.486 114.554 0.030 0.000 2.930 29 T HA 0.384 4.734 4.350 -0.000 0.000 0.313 29 T C -0.115 174.629 174.700 0.074 0.000 1.019 29 T CA -0.440 61.670 62.100 0.017 0.000 1.004 29 T CB 0.031 68.894 68.868 -0.008 0.000 0.987 29 T HN 0.471 nan 8.240 nan 0.000 0.456 30 I N 1.269 121.904 120.570 0.110 0.000 2.440 30 I HA 0.788 4.958 4.170 -0.000 0.000 0.294 30 I C -0.514 175.682 176.117 0.131 0.000 0.995 30 I CA -0.760 60.620 61.300 0.135 0.000 1.306 30 I CB 1.056 39.123 38.000 0.111 0.000 1.407 30 I HN 0.229 nan 8.210 nan 0.000 0.501 31 V N 4.595 124.601 119.914 0.153 0.000 2.378 31 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 31 V C -0.137 176.060 176.094 0.172 0.000 1.016 31 V CA -0.281 62.093 62.300 0.124 0.000 0.840 31 V CB 1.197 33.062 31.823 0.070 0.000 0.994 31 V HN 0.904 nan 8.190 nan 0.000 0.431 32 T N 6.143 120.793 114.554 0.161 0.000 2.892 32 T HA 0.511 4.861 4.350 -0.000 0.000 0.311 32 T C -0.129 174.633 174.700 0.103 0.000 1.033 32 T CA -0.334 61.879 62.100 0.187 0.000 0.991 32 T CB 0.736 69.719 68.868 0.190 0.000 0.981 32 T HN 0.300 nan 8.240 nan 0.000 0.457 33 I N 3.042 123.630 120.570 0.030 0.000 2.696 33 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 33 I C 0.991 177.063 176.117 -0.076 0.000 1.129 33 I CA 0.169 61.425 61.300 -0.073 0.000 1.410 33 I CB 0.991 38.930 38.000 -0.101 0.000 1.399 33 I HN 0.604 nan 8.210 nan 0.000 0.579 34 T N 3.759 118.223 114.554 -0.150 0.000 2.731 34 T HA 0.348 4.697 4.350 -0.000 0.000 0.300 34 T C -1.135 173.472 174.700 -0.154 0.000 1.283 34 T CA -0.759 61.264 62.100 -0.130 0.000 1.005 34 T CB 1.554 70.390 68.868 -0.054 0.000 1.420 34 T HN 0.656 nan 8.240 nan 0.000 0.503 35 D N 0.868 121.199 120.400 -0.115 0.000 2.451 35 D HA 0.346 4.986 4.640 -0.000 0.000 0.259 35 D C 1.251 177.506 176.300 -0.074 0.000 1.201 35 D CA -0.666 53.279 54.000 -0.091 0.000 1.028 35 D CB 0.856 41.614 40.800 -0.070 0.000 1.095 35 D HN 0.614 nan 8.370 nan 0.000 0.539 36 R N -0.744 119.726 120.500 -0.050 0.000 2.094 36 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 36 R C 2.027 178.315 176.300 -0.020 0.000 1.137 36 R CA 1.539 57.617 56.100 -0.036 0.000 0.943 36 R CB -0.242 30.046 30.300 -0.019 0.000 0.850 36 R HN 0.476 nan 8.270 nan 0.000 0.433 37 Q N -0.111 119.682 119.800 -0.012 0.000 2.488 37 Q HA 0.066 4.406 4.340 -0.000 0.000 0.211 37 Q C 0.521 176.528 176.000 0.012 0.000 0.967 37 Q CA 0.903 56.706 55.803 0.001 0.000 0.926 37 Q CB 0.131 28.869 28.738 0.000 0.000 0.992 37 Q HN 0.520 nan 8.270 nan 0.000 0.506 38 G N 2.313 111.118 108.800 0.008 0.000 2.815 38 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 38 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 38 G C -0.034 174.884 174.900 0.031 0.000 0.971 38 G CA 0.057 45.184 45.100 0.045 0.000 1.124 38 G HN 0.280 nan 8.290 nan 0.000 0.435 39 N N 0.452 119.157 118.700 0.008 0.000 2.082 39 N HA 0.477 5.217 4.740 -0.000 0.000 0.228 39 N C 0.641 176.148 175.510 -0.005 0.000 1.341 39 N CA 1.018 54.067 53.050 -0.001 0.000 0.873 39 N CB 0.967 39.446 38.487 -0.014 0.000 1.137 39 N HN 2.174 nan 8.380 nan 0.000 0.505 40 A N 0.628 123.446 122.820 -0.003 0.000 2.432 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.685 40 A C 0.241 177.793 177.584 -0.054 0.000 0.141 40 A CA 0.130 52.172 52.037 0.009 0.000 0.039 40 A CB -1.499 17.526 19.000 0.041 0.000 3.967 40 A HN 0.194 nan 8.150 nan 0.000 0.547 41 L N 1.327 122.493 121.223 -0.095 0.000 2.803 41 L HA 0.581 4.921 4.340 -0.000 0.000 0.246 41 L C 1.210 178.025 176.870 -0.092 0.000 1.100 41 L CA 0.512 55.197 54.840 -0.257 0.000 0.919 41 L CB 0.861 42.641 42.059 -0.465 0.000 1.285 41 L HN 1.572 nan 8.230 nan 0.000 0.522 42 G N -0.521 108.293 108.800 0.024 0.000 2.547 42 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 42 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 42 G C -2.600 172.400 174.900 0.167 0.000 1.471 42 G CA -0.428 44.708 45.100 0.060 0.000 0.798 42 G HN 0.069 nan 8.290 nan 0.000 0.504 43 W N -0.458 120.846 121.300 0.007 0.000 3.419 43 W HA 0.766 5.426 4.660 -0.000 0.000 0.298 43 W C -1.293 175.228 176.519 0.002 0.000 1.260 43 W CA -1.126 56.221 57.345 0.003 0.000 1.199 43 W CB 1.224 30.686 29.460 0.003 0.000 1.349 43 W HN 1.564 nan 8.180 nan 0.000 0.557 44 A N 2.273 125.283 122.820 0.316 0.000 2.520 44 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 44 A C -0.536 177.246 177.584 0.330 0.000 1.051 44 A CA -0.544 51.589 52.037 0.160 0.000 0.690 44 A CB 1.559 20.540 19.000 -0.031 0.000 1.281 44 A HN 0.735 nan 8.150 nan 0.000 0.402 45 T N -0.177 114.578 114.554 0.336 0.000 2.895 45 T HA 0.646 4.995 4.350 -0.000 0.000 0.283 45 T C 1.241 176.022 174.700 0.137 0.000 1.014 45 T CA 0.037 62.288 62.100 0.252 0.000 1.037 45 T CB 1.686 70.721 68.868 0.277 0.000 1.006 45 T HN 1.547 nan 8.240 nan 0.000 0.468 46 A N 2.681 125.577 122.820 0.127 0.000 1.842 46 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 46 A C 2.394 180.079 177.584 0.169 0.000 1.206 46 A CA 1.805 53.927 52.037 0.141 0.000 0.630 46 A CB -1.642 17.436 19.000 0.129 0.000 0.839 46 A HN 1.145 nan 8.150 nan 0.000 0.447 47 G N -1.429 107.462 108.800 0.152 0.000 2.625 47 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 47 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 47 G C 1.214 176.142 174.900 0.047 0.000 1.132 47 G CA 1.127 46.312 45.100 0.141 0.000 0.782 47 G HN 0.777 nan 8.290 nan 0.000 0.538 48 G N 0.214 109.043 108.800 0.048 0.000 2.494 48 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 48 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 48 G C 1.546 176.402 174.900 -0.074 0.000 1.140 48 G CA 0.719 45.840 45.100 0.036 0.000 0.801 48 G HN 0.342 nan 8.290 nan 0.000 0.536 49 S N 0.553 116.157 115.700 -0.160 0.000 2.851 49 S HA 0.402 4.872 4.470 -0.000 0.000 0.227 49 S C 1.485 175.748 174.600 -0.563 0.000 0.958 49 S CA 0.653 58.670 58.200 -0.305 0.000 0.990 49 S CB -0.202 62.825 63.200 -0.287 0.000 0.790 49 S HN 0.977 nan 8.310 nan 0.000 0.509 50 G N 2.030 110.564 108.800 -0.444 0.000 2.261 50 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.228 50 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.228 50 G C -0.031 174.700 174.900 -0.281 0.000 2.090 50 G CA -0.453 44.403 45.100 -0.407 0.000 1.588 50 G HN 0.535 nan 8.290 nan 0.000 0.520 51 F N 2.610 122.576 119.950 0.027 0.000 2.595 51 F HA 0.723 5.250 4.527 -0.000 0.000 0.359 51 F C 0.792 176.614 175.800 0.036 0.000 1.147 51 F CA -0.517 57.506 58.000 0.038 0.000 1.341 51 F CB 0.277 39.310 39.000 0.054 0.000 1.104 51 F HN 0.297 nan 8.300 nan 0.000 0.603 52 R N 1.534 122.202 120.500 0.280 0.000 2.837 52 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 52 R C 0.423 176.802 176.300 0.133 0.000 0.993 52 R CA -0.443 55.767 56.100 0.182 0.000 0.931 52 R CB 1.218 31.586 30.300 0.114 0.000 1.206 52 R HN 1.085 nan 8.270 nan 0.000 0.474 53 G N 0.362 109.223 108.800 0.101 0.000 2.503 53 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.235 53 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.235 53 G C 0.693 175.625 174.900 0.055 0.000 1.179 53 G CA 0.308 45.449 45.100 0.069 0.000 0.944 53 G HN 0.594 nan 8.290 nan 0.000 0.580 54 S N 0.375 116.097 115.700 0.037 0.000 2.440 54 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 54 S C 2.087 176.685 174.600 -0.003 0.000 1.010 54 S CA 1.820 60.032 58.200 0.020 0.000 0.972 54 S CB -0.230 62.979 63.200 0.014 0.000 0.774 54 S HN 0.691 nan 8.310 nan 0.000 0.501 55 R N 2.208 122.704 120.500 -0.008 0.000 2.057 55 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 55 R C 2.400 178.601 176.300 -0.165 0.000 1.136 55 R CA 1.664 57.702 56.100 -0.103 0.000 0.952 55 R CB -0.476 29.787 30.300 -0.063 0.000 0.848 55 R HN 0.756 nan 8.270 nan 0.000 0.430 56 K N 0.430 120.851 120.400 0.035 0.000 2.519 56 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 56 K C 0.912 177.547 176.600 0.058 0.000 1.041 56 K CA 1.312 57.686 56.287 0.144 0.000 0.954 56 K CB 0.149 32.789 32.500 0.232 0.000 0.774 56 K HN -0.131 nan 8.250 nan 0.000 0.480 57 S N 1.006 116.716 115.700 0.017 0.000 2.614 57 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 57 S C 0.074 174.674 174.600 0.000 0.000 0.952 57 S CA -0.052 58.161 58.200 0.023 0.000 0.949 57 S CB 0.190 63.413 63.200 0.039 0.000 0.786 57 S HN 0.590 nan 8.310 nan 0.000 0.478 58 T N -0.776 113.760 114.554 -0.029 0.000 2.950 58 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 58 T C -2.287 172.411 174.700 -0.004 0.000 1.035 58 T CA -2.037 60.052 62.100 -0.018 0.000 1.028 58 T CB 1.779 70.633 68.868 -0.022 0.000 1.109 58 T HN -0.197 nan 8.240 nan 0.000 0.514 59 P HA -0.037 nan 4.420 nan 0.000 0.219 59 P C 1.282 178.624 177.300 0.069 0.000 1.150 59 P CA 0.665 63.784 63.100 0.032 0.000 0.814 59 P CB -0.099 31.623 31.700 0.037 0.000 0.787 60 F N 1.152 121.071 119.950 -0.051 0.000 2.502 60 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 60 F C 2.053 177.841 175.800 -0.021 0.000 1.111 60 F CA 0.820 58.796 58.000 -0.041 0.000 1.445 60 F CB -0.542 38.415 39.000 -0.072 0.000 1.081 60 F HN -0.110 nan 8.300 nan 0.000 0.558 61 A N 0.258 122.944 122.820 -0.225 0.000 1.930 61 A HA 0.190 4.510 4.320 -0.000 0.000 0.215 61 A C 2.334 179.934 177.584 0.027 0.000 1.176 61 A CA 1.058 52.989 52.037 -0.177 0.000 0.632 61 A CB -1.258 17.641 19.000 -0.167 0.000 0.819 61 A HN 0.401 nan 8.150 nan 0.000 0.445 62 A N -0.436 122.379 122.820 -0.009 0.000 2.016 62 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 62 A C 2.114 179.690 177.584 -0.013 0.000 1.162 62 A CA 1.479 53.523 52.037 0.011 0.000 0.662 62 A CB -0.434 18.568 19.000 0.004 0.000 0.812 62 A HN 0.680 nan 8.150 nan 0.000 0.450 63 Q N 0.015 119.786 119.800 -0.047 0.000 2.046 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 63 Q C 1.941 177.904 176.000 -0.061 0.000 0.975 63 Q CA 2.259 58.038 55.803 -0.040 0.000 0.836 63 Q CB -0.428 28.301 28.738 -0.014 0.000 0.896 63 Q HN 0.467 nan 8.270 nan 0.000 0.428 64 V N 0.565 120.393 119.914 -0.143 0.000 2.343 64 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 64 V C 2.185 178.245 176.094 -0.057 0.000 1.051 64 V CA 2.173 64.405 62.300 -0.114 0.000 1.036 64 V CB -0.901 30.818 31.823 -0.172 0.000 0.654 64 V HN 0.518 nan 8.190 nan 0.000 0.451 65 A N 0.100 122.903 122.820 -0.029 0.000 1.978 65 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 65 A C 2.472 180.055 177.584 -0.002 0.000 1.170 65 A CA 2.251 54.282 52.037 -0.010 0.000 0.636 65 A CB -1.058 17.963 19.000 0.036 0.000 0.810 65 A HN 1.012 nan 8.150 nan 0.000 0.448 66 A N -0.220 122.599 122.820 -0.002 0.000 1.930 66 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 66 A C 1.902 179.490 177.584 0.007 0.000 1.175 66 A CA 1.565 53.602 52.037 -0.000 0.000 0.627 66 A CB -0.437 18.561 19.000 -0.003 0.000 0.815 66 A HN 0.649 nan 8.150 nan 0.000 0.443 67 E N -0.368 119.836 120.200 0.007 0.000 2.047 67 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 67 E C 2.086 178.693 176.600 0.012 0.000 0.987 67 E CA 0.961 57.376 56.400 0.024 0.000 0.799 67 E CB -0.169 29.541 29.700 0.015 0.000 0.752 67 E HN 0.500 nan 8.360 nan 0.000 0.449 68 R N -0.131 120.356 120.500 -0.020 0.000 2.316 68 R HA 0.014 4.353 4.340 -0.000 0.000 0.202 68 R C 1.874 178.144 176.300 -0.050 0.000 1.029 68 R CA 0.335 56.408 56.100 -0.045 0.000 1.018 68 R CB -0.159 30.094 30.300 -0.080 0.000 0.888 68 R HN 0.211 nan 8.270 nan 0.000 0.471 69 C N -0.409 118.878 119.300 -0.022 0.000 2.799 69 C HA 0.358 4.817 4.460 -0.000 0.000 0.267 69 C C 2.154 177.153 174.990 0.015 0.000 1.257 69 C CA 0.077 59.085 59.018 -0.016 0.000 1.702 69 C CB -0.235 27.506 27.740 0.003 0.000 1.934 69 C HN 0.501 nan 8.230 nan 0.000 0.594 70 A N -0.802 122.052 122.820 0.057 0.000 2.195 70 A HA 0.177 4.497 4.320 -0.000 0.000 0.210 70 A C 0.648 178.327 177.584 0.158 0.000 1.165 70 A CA 0.482 52.627 52.037 0.179 0.000 0.806 70 A CB -0.207 18.944 19.000 0.252 0.000 0.847 70 A HN 0.615 nan 8.150 nan 0.000 0.482 71 D N -1.284 119.157 120.400 0.068 0.000 2.217 71 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 71 D C 0.661 176.969 176.300 0.013 0.000 1.008 71 D CA 0.530 54.551 54.000 0.035 0.000 0.914 71 D CB 1.517 42.318 40.800 0.001 0.000 1.182 71 D HN 0.601 nan 8.370 nan 0.000 0.451 72 A N 1.761 124.587 122.820 0.010 0.000 2.899 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.257 72 A C 1.038 178.665 177.584 0.072 0.000 1.335 72 A CA 1.640 53.678 52.037 0.002 0.000 0.924 72 A CB -2.276 16.693 19.000 -0.052 0.000 1.105 72 A HN 1.042 nan 8.150 nan 0.000 0.765 73 V N -5.231 114.759 119.914 0.128 0.000 3.426 73 V HA 0.360 4.480 4.120 -0.000 0.000 0.271 73 V C 1.289 177.571 176.094 0.313 0.000 1.530 73 V CA 1.269 63.718 62.300 0.249 0.000 1.021 73 V CB -0.201 31.721 31.823 0.165 0.000 0.824 73 V HN 0.303 nan 8.190 nan 0.000 0.432 74 K N 0.939 121.455 120.400 0.194 0.000 2.525 74 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 74 K C 1.572 178.202 176.600 0.051 0.000 1.029 74 K CA 0.554 56.923 56.287 0.137 0.000 1.029 74 K CB 0.026 32.555 32.500 0.049 0.000 0.814 74 K HN 0.462 nan 8.250 nan 0.000 0.503 75 E N -0.132 120.059 120.200 -0.015 0.000 2.401 75 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 75 E C 0.205 176.576 176.600 -0.382 0.000 1.023 75 E CA 1.069 57.324 56.400 -0.241 0.000 0.859 75 E CB 0.079 29.541 29.700 -0.396 0.000 0.780 75 E HN 0.469 nan 8.360 nan 0.000 0.523 76 Y N -0.348 119.967 120.300 0.025 0.000 2.681 76 Y HA 0.331 4.881 4.550 -0.000 0.000 0.267 76 Y C 1.192 177.110 175.900 0.031 0.000 1.166 76 Y CA -0.242 57.875 58.100 0.027 0.000 1.209 76 Y CB 0.485 38.966 38.460 0.035 0.000 1.161 76 Y HN -0.080 nan 8.280 nan 0.000 0.534 77 G N 2.555 111.420 108.800 0.107 0.000 2.266 77 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.269 77 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.269 77 G C 0.188 175.136 174.900 0.081 0.000 0.863 77 G CA 0.577 45.712 45.100 0.058 0.000 1.268 77 G HN 0.570 nan 8.290 nan 0.000 0.426 78 I N -2.415 118.230 120.570 0.124 0.000 2.797 78 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 78 I C 0.716 176.872 176.117 0.066 0.000 0.990 78 I CA -1.077 60.328 61.300 0.175 0.000 1.228 78 I CB 1.573 39.803 38.000 0.383 0.000 1.406 78 I HN 0.107 nan 8.210 nan 0.000 0.534 79 K N 1.138 121.612 120.400 0.124 0.000 2.834 79 K HA 0.109 4.429 4.320 -0.000 0.000 0.226 79 K C -0.371 176.339 176.600 0.185 0.000 1.764 79 K CA -0.128 56.192 56.287 0.055 0.000 1.093 79 K CB -0.055 32.448 32.500 0.004 0.000 2.090 79 K HN 0.787 nan 8.250 nan 0.000 0.450 80 N N 3.764 122.541 118.700 0.128 0.000 2.500 80 N HA 0.217 4.957 4.740 -0.000 0.000 0.236 80 N C -0.580 174.984 175.510 0.090 0.000 1.022 80 N CA -0.422 52.692 53.050 0.107 0.000 0.935 80 N CB 0.435 38.957 38.487 0.058 0.000 1.147 80 N HN 0.338 nan 8.380 nan 0.000 0.512 81 L N -0.825 120.450 121.223 0.088 0.000 2.342 81 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 81 L C -0.156 176.700 176.870 -0.023 0.000 1.008 81 L CA -0.983 53.861 54.840 0.006 0.000 0.818 81 L CB 1.944 43.966 42.059 -0.062 0.000 1.296 81 L HN 0.268 nan 8.230 nan 0.000 0.427 82 E N 2.298 122.471 120.200 -0.046 0.000 2.248 82 E HA 0.508 4.858 4.350 -0.000 0.000 0.272 82 E C -0.873 175.686 176.600 -0.068 0.000 1.008 82 E CA -0.779 55.596 56.400 -0.042 0.000 0.856 82 E CB 2.472 32.155 29.700 -0.028 0.000 1.120 82 E HN 0.487 nan 8.360 nan 0.000 0.397 83 V N 2.178 122.066 119.914 -0.043 0.000 2.612 83 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 83 V C 0.254 176.346 176.094 -0.002 0.000 1.046 83 V CA -0.707 61.569 62.300 -0.039 0.000 0.946 83 V CB 1.169 32.975 31.823 -0.028 0.000 1.003 83 V HN 0.685 nan 8.190 nan 0.000 0.459 84 M N 3.710 123.331 119.600 0.035 0.000 2.037 84 M HA 0.370 4.850 4.480 -0.000 0.000 0.255 84 M C -0.870 175.484 176.300 0.090 0.000 0.914 84 M CA -0.242 55.111 55.300 0.089 0.000 0.986 84 M CB 1.551 34.264 32.600 0.188 0.000 1.947 84 M HN 0.398 nan 8.290 nan 0.000 0.419 85 V N 1.641 121.579 119.914 0.041 0.000 3.489 85 V HA 0.517 4.637 4.120 -0.000 0.000 0.297 85 V C 0.180 176.283 176.094 0.015 0.000 1.071 85 V CA -0.414 61.899 62.300 0.021 0.000 1.074 85 V CB 1.462 33.283 31.823 -0.004 0.000 1.188 85 V HN 0.776 nan 8.190 nan 0.000 0.458 86 K N 0.026 120.421 120.400 -0.007 0.000 2.609 86 K HA 0.467 4.787 4.320 -0.000 0.000 0.261 86 K C -0.504 176.061 176.600 -0.058 0.000 0.945 86 K CA 0.192 56.474 56.287 -0.009 0.000 0.898 86 K CB 1.241 33.758 32.500 0.029 0.000 1.349 86 K HN 1.596 nan 8.250 nan 0.000 0.420 87 G N 4.138 112.901 108.800 -0.063 0.000 2.825 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G C -2.661 172.116 174.900 -0.205 0.000 1.362 87 G CA -0.447 44.582 45.100 -0.118 0.000 0.975 87 G HN 0.398 nan 8.290 nan 0.000 0.594 88 P HA 0.590 nan 4.420 nan 0.000 0.277 88 P C 0.876 177.814 177.300 -0.604 0.000 1.276 88 P CA 1.160 64.019 63.100 -0.401 0.000 0.788 88 P CB 0.875 32.319 31.700 -0.427 0.000 1.114 89 G N -1.294 107.201 108.800 -0.509 0.000 2.479 89 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 89 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 89 G C -3.149 171.622 174.900 -0.215 0.000 1.295 89 G CA -0.824 44.012 45.100 -0.441 0.000 0.922 89 G HN 0.555 nan 8.290 nan 0.000 0.582 90 P HA 0.370 nan 4.420 nan 0.000 0.269 90 P C 1.169 178.429 177.300 -0.067 0.000 1.209 90 P CA 1.824 64.882 63.100 -0.071 0.000 0.776 90 P CB 0.775 32.452 31.700 -0.039 0.000 0.876 91 G N 2.385 111.161 108.800 -0.040 0.000 2.179 91 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 91 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 91 G C 1.163 176.039 174.900 -0.040 0.000 0.977 91 G CA 0.535 45.617 45.100 -0.030 0.000 0.641 91 G HN 0.683 nan 8.290 nan 0.000 0.533 92 R N 0.584 121.047 120.500 -0.062 0.000 2.127 92 R HA 0.222 4.561 4.340 -0.000 0.000 0.217 92 R C 2.055 178.331 176.300 -0.039 0.000 1.074 92 R CA 1.719 57.781 56.100 -0.064 0.000 0.991 92 R CB -0.148 30.092 30.300 -0.100 0.000 0.895 92 R HN 0.524 nan 8.270 nan 0.000 0.450 93 E N -0.870 119.312 120.200 -0.031 0.000 2.290 93 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 93 E C 1.161 177.758 176.600 -0.005 0.000 0.912 93 E CA 0.230 56.621 56.400 -0.016 0.000 0.924 93 E CB 0.345 30.036 29.700 -0.014 0.000 0.901 93 E HN 0.194 nan 8.360 nan 0.000 0.487 94 S N -0.241 115.458 115.700 -0.003 0.000 2.607 94 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 94 S C 1.724 176.329 174.600 0.009 0.000 0.969 94 S CA 1.244 59.451 58.200 0.012 0.000 0.927 94 S CB -0.260 62.953 63.200 0.021 0.000 0.772 94 S HN 0.376 nan 8.310 nan 0.000 0.533 95 T N 1.504 116.057 114.554 -0.002 0.000 2.851 95 T HA -0.011 4.339 4.350 -0.000 0.000 0.262 95 T C 1.710 176.408 174.700 -0.003 0.000 1.043 95 T CA 1.262 63.359 62.100 -0.004 0.000 1.140 95 T CB -0.447 68.414 68.868 -0.010 0.000 0.872 95 T HN 0.665 nan 8.240 nan 0.000 0.446 96 I N -1.030 119.539 120.570 -0.001 0.000 2.761 96 I HA 0.090 4.260 4.170 -0.000 0.000 0.261 96 I C 2.461 178.591 176.117 0.022 0.000 1.198 96 I CA 0.420 61.723 61.300 0.004 0.000 1.482 96 I CB -0.275 37.727 38.000 0.003 0.000 1.100 96 I HN -0.022 nan 8.210 nan 0.000 0.445 97 R N 2.725 123.240 120.500 0.025 0.000 2.127 97 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 97 R C 1.881 178.210 176.300 0.048 0.000 1.125 97 R CA 1.862 57.985 56.100 0.037 0.000 0.904 97 R CB -1.356 28.969 30.300 0.043 0.000 0.831 97 R HN 0.504 nan 8.270 nan 0.000 0.431 98 A N 0.618 123.467 122.820 0.048 0.000 2.728 98 A HA 0.215 4.535 4.320 -0.000 0.000 0.258 98 A C 1.252 178.877 177.584 0.069 0.000 1.454 98 A CA 0.196 52.268 52.037 0.058 0.000 1.146 98 A CB -0.322 18.709 19.000 0.051 0.000 0.985 98 A HN 0.239 nan 8.150 nan 0.000 0.603 99 L N -1.618 119.649 121.223 0.074 0.000 2.658 99 L HA 0.206 4.546 4.340 -0.000 0.000 0.222 99 L C 1.875 178.842 176.870 0.163 0.000 1.033 99 L CA 0.606 55.504 54.840 0.096 0.000 0.949 99 L CB -0.138 41.914 42.059 -0.011 0.000 1.698 99 L HN 0.425 nan 8.230 nan 0.000 0.498 100 N N 1.217 119.978 118.700 0.101 0.000 2.120 100 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 100 N C 0.998 176.572 175.510 0.107 0.000 1.024 100 N CA 1.548 54.660 53.050 0.104 0.000 0.852 100 N CB 0.132 38.656 38.487 0.061 0.000 1.003 100 N HN 0.328 nan 8.380 nan 0.000 0.424 101 A N -0.991 121.882 122.820 0.088 0.000 3.012 101 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 101 A C 0.851 178.481 177.584 0.077 0.000 1.338 101 A CA 0.160 52.238 52.037 0.068 0.000 0.981 101 A CB -0.238 18.792 19.000 0.050 0.000 1.091 101 A HN 0.348 nan 8.150 nan 0.000 0.602 102 A N -1.260 121.634 122.820 0.124 0.000 2.508 102 A HA 0.533 4.852 4.320 -0.000 0.000 0.250 102 A C 1.188 178.792 177.584 0.033 0.000 1.208 102 A CA 0.656 52.772 52.037 0.132 0.000 0.960 102 A CB 0.068 19.206 19.000 0.231 0.000 1.099 102 A HN 1.810 nan 8.150 nan 0.000 0.542 103 G N -0.868 107.905 108.800 -0.045 0.000 2.245 103 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.130 103 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.130 103 G C -0.561 173.957 174.900 -0.637 0.000 1.040 103 G CA -0.353 44.558 45.100 -0.315 0.000 0.713 103 G HN 0.388 nan 8.290 nan 0.000 0.488 104 F N 0.289 120.242 119.950 0.005 0.000 2.828 104 F HA 0.461 4.988 4.527 -0.000 0.000 0.355 104 F C 0.598 176.400 175.800 0.003 0.000 1.200 104 F CA -1.049 56.953 58.000 0.004 0.000 1.062 104 F CB 1.498 40.500 39.000 0.002 0.000 1.351 104 F HN 0.098 nan 8.300 nan 0.000 0.504 105 R N 4.561 125.136 120.500 0.126 0.000 2.630 105 R HA 0.081 4.421 4.340 -0.000 0.000 0.286 105 R C 0.299 176.656 176.300 0.094 0.000 1.391 105 R CA -0.120 56.030 56.100 0.083 0.000 1.027 105 R CB -0.225 30.102 30.300 0.046 0.000 1.099 105 R HN 0.651 nan 8.270 nan 0.000 0.525 106 I N 4.059 124.683 120.570 0.089 0.000 2.845 106 I HA -0.148 4.021 4.170 -0.000 0.000 0.296 106 I C 0.634 176.774 176.117 0.040 0.000 1.216 106 I CA 1.154 62.492 61.300 0.062 0.000 1.438 106 I CB 1.062 39.089 38.000 0.045 0.000 1.342 106 I HN 0.700 nan 8.210 nan 0.000 0.577 107 T N 7.600 122.171 114.554 0.027 0.000 3.139 107 T HA 0.115 4.465 4.350 -0.000 0.000 0.226 107 T C 0.378 175.084 174.700 0.010 0.000 1.010 107 T CA 0.245 62.356 62.100 0.017 0.000 1.487 107 T CB -0.040 68.835 68.868 0.010 0.000 1.204 107 T HN 0.662 nan 8.240 nan 0.000 0.437 108 N N -0.088 118.614 118.700 0.003 0.000 2.265 108 N HA 0.604 5.344 4.740 -0.000 0.000 0.300 108 N C -1.430 174.079 175.510 -0.002 0.000 1.148 108 N CA -0.616 52.435 53.050 0.002 0.000 0.772 108 N CB 2.246 40.735 38.487 0.002 0.000 1.434 108 N HN 0.223 nan 8.380 nan 0.000 0.481 109 I N 0.554 121.125 120.570 0.002 0.000 2.493 109 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 109 I C -0.185 175.936 176.117 0.006 0.000 0.998 109 I CA -0.686 60.615 61.300 0.002 0.000 1.137 109 I CB 1.887 39.889 38.000 0.002 0.000 1.310 109 I HN 0.536 nan 8.210 nan 0.000 0.445 110 T N -0.109 114.451 114.554 0.010 0.000 2.956 110 T HA 0.333 4.683 4.350 -0.000 0.000 0.312 110 T C -1.304 173.406 174.700 0.018 0.000 1.151 110 T CA -0.874 61.235 62.100 0.015 0.000 1.024 110 T CB 2.381 71.262 68.868 0.021 0.000 1.140 110 T HN 0.632 nan 8.240 nan 0.000 0.473 111 D N 2.210 122.618 120.400 0.014 0.000 2.344 111 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 111 D C 0.431 176.739 176.300 0.014 0.000 1.064 111 D CA -0.693 53.314 54.000 0.011 0.000 0.829 111 D CB 1.920 42.722 40.800 0.004 0.000 1.129 111 D HN 0.631 nan 8.370 nan 0.000 0.506 112 V N 1.296 121.218 119.914 0.014 0.000 2.854 112 V HA 0.245 4.365 4.120 -0.000 0.000 0.366 112 V C 0.599 176.697 176.094 0.006 0.000 1.322 112 V CA -0.469 61.837 62.300 0.011 0.000 1.243 112 V CB -0.450 31.380 31.823 0.011 0.000 1.337 112 V HN 0.576 nan 8.190 nan 0.000 0.585 113 T N 0.614 115.171 114.554 0.005 0.000 2.765 113 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 113 T C -2.104 172.600 174.700 0.007 0.000 0.946 113 T CA -0.773 61.330 62.100 0.005 0.000 1.185 113 T CB 0.084 68.951 68.868 0.000 0.000 0.887 113 T HN 0.456 nan 8.240 nan 0.000 0.532 114 P HA 0.207 nan 4.420 nan 0.000 0.262 114 P C -0.509 176.785 177.300 -0.011 0.000 1.199 114 P CA -0.301 62.792 63.100 -0.012 0.000 0.763 114 P CB 0.211 31.903 31.700 -0.014 0.000 0.790 115 I N 6.042 126.599 120.570 -0.023 0.000 2.503 115 I HA 0.196 4.366 4.170 -0.000 0.000 0.277 115 I C -1.923 174.139 176.117 -0.091 0.000 1.078 115 I CA -2.668 58.627 61.300 -0.007 0.000 1.184 115 I CB 0.717 38.750 38.000 0.055 0.000 1.353 115 I HN 0.170 nan 8.210 nan 0.000 0.490 116 P HA 0.036 nan 4.420 nan 0.000 0.265 116 P C 0.022 177.279 177.300 -0.071 0.000 1.193 116 P CA 0.077 63.078 63.100 -0.164 0.000 0.765 116 P CB 0.493 32.150 31.700 -0.071 0.000 0.823 117 H N 2.092 121.164 119.070 0.004 0.000 2.842 117 H HA 0.157 4.713 4.556 -0.000 0.000 0.312 117 H C 0.110 175.440 175.328 0.003 0.000 1.137 117 H CA -0.299 55.751 56.048 0.003 0.000 1.176 117 H CB -1.394 28.370 29.762 0.002 0.000 1.361 117 H HN 0.570 nan 8.280 nan 0.000 0.557 118 N N -0.309 118.442 118.700 0.085 0.000 2.438 118 N HA -0.118 4.622 4.740 -0.000 0.000 0.279 118 N C 0.490 176.020 175.510 0.033 0.000 1.343 118 N CA 0.279 53.359 53.050 0.049 0.000 0.632 118 N CB -0.584 37.933 38.487 0.050 0.000 0.902 118 N HN 0.644 nan 8.380 nan 0.000 0.518 119 G N 0.065 108.874 108.800 0.014 0.000 2.641 119 G HA2 0.143 4.103 3.960 -0.000 0.000 0.211 119 G HA3 0.143 4.103 3.960 -0.000 0.000 0.211 119 G C 0.221 175.122 174.900 0.001 0.000 1.338 119 G CA 0.249 45.352 45.100 0.006 0.000 0.572 119 G HN 0.558 nan 8.290 nan 0.000 1.023 120 C N 1.718 121.016 119.300 -0.004 0.000 2.539 120 C HA 0.623 5.083 4.460 -0.000 0.000 0.392 120 C C 0.930 175.919 174.990 -0.002 0.000 1.269 120 C CA -0.624 58.391 59.018 -0.005 0.000 2.250 120 C CB 0.610 28.345 27.740 -0.008 0.000 2.584 120 C HN 0.519 nan 8.230 nan 0.000 0.589 121 R N 4.444 124.942 120.500 -0.003 0.000 2.242 121 R HA 0.265 4.605 4.340 -0.000 0.000 0.334 121 R C -1.982 174.315 176.300 -0.005 0.000 1.071 121 R CA -0.568 55.530 56.100 -0.003 0.000 0.922 121 R CB 0.269 30.567 30.300 -0.004 0.000 1.023 121 R HN 0.588 nan 8.270 nan 0.000 0.458 122 P HA 0.183 nan 4.420 nan 0.000 0.271 122 P C -2.318 174.975 177.300 -0.012 0.000 1.218 122 P CA -0.978 62.117 63.100 -0.008 0.000 0.780 122 P CB 0.143 31.839 31.700 -0.008 0.000 0.901 123 P HA -0.044 nan 4.420 nan 0.000 0.274 123 P C 0.676 177.965 177.300 -0.018 0.000 1.248 123 P CA 0.073 63.162 63.100 -0.017 0.000 0.827 123 P CB 0.981 32.668 31.700 -0.022 0.000 0.972 124 K N -0.346 120.044 120.400 -0.018 0.000 2.266 124 K HA 0.015 4.335 4.320 -0.000 0.000 0.209 124 K C 1.217 177.805 176.600 -0.020 0.000 1.065 124 K CA 0.250 56.526 56.287 -0.017 0.000 0.946 124 K CB -0.137 32.355 32.500 -0.013 0.000 1.069 124 K HN 0.459 nan 8.250 nan 0.000 0.472 125 K N 1.280 121.667 120.400 -0.021 0.000 2.251 125 K HA -0.100 4.220 4.320 -0.000 0.000 0.247 125 K C -0.111 176.472 176.600 -0.029 0.000 1.098 125 K CA 0.417 56.690 56.287 -0.022 0.000 0.800 125 K CB 0.080 32.568 32.500 -0.020 0.000 1.086 125 K HN 0.130 nan 8.250 nan 0.000 0.520 126 R N -1.441 119.042 120.500 -0.028 0.000 3.275 126 R HA -0.083 4.257 4.340 -0.000 0.000 0.327 126 R C -0.734 175.550 176.300 -0.027 0.000 1.091 126 R CA 0.206 56.286 56.100 -0.033 0.000 0.794 126 R CB -1.944 28.328 30.300 -0.046 0.000 1.568 126 R HN 0.683 nan 8.270 nan 0.000 0.452 127 R N 1.325 121.812 120.500 -0.021 0.000 3.268 127 R HA 0.290 4.630 4.340 -0.000 0.000 0.217 127 R C 0.352 176.643 176.300 -0.015 0.000 1.568 127 R CA 0.032 56.122 56.100 -0.017 0.000 1.322 127 R CB 0.192 30.484 30.300 -0.013 0.000 1.280 127 R HN 0.233 nan 8.270 nan 0.000 0.667 128 V N 0.000 119.904 119.914 -0.016 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 128 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556