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 2wwq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 I N 3.873 124.484 120.570 0.068 0.000 2.683 2 I HA -0.019 4.151 4.170 0.000 0.000 0.286 2 I C 1.631 177.772 176.117 0.040 0.000 1.175 2 I CA 0.649 61.992 61.300 0.071 0.000 1.429 2 I CB 0.216 38.253 38.000 0.062 0.000 1.371 2 I HN 0.747 nan 8.210 nan 0.000 0.569 3 Q N 5.258 125.075 119.800 0.030 0.000 2.112 3 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 3 Q C -0.137 175.871 176.000 0.014 0.000 0.987 3 Q CA 1.122 56.934 55.803 0.014 0.000 0.858 3 Q CB -0.004 28.739 28.738 0.008 0.000 0.905 3 Q HN 0.568 nan 8.270 nan 0.000 0.420 4 E N 1.018 121.230 120.200 0.019 0.000 2.283 4 E HA 0.127 4.478 4.350 0.000 0.000 0.271 4 E C 0.338 176.948 176.600 0.016 0.000 1.031 4 E CA -0.373 56.036 56.400 0.015 0.000 0.868 4 E CB 1.049 30.758 29.700 0.015 0.000 1.094 4 E HN 0.227 nan 8.360 nan 0.000 0.401 5 Q N -0.399 119.408 119.800 0.012 0.000 1.548 5 Q HA -0.251 4.089 4.340 0.000 0.000 0.362 5 Q C -0.346 175.660 176.000 0.010 0.000 0.909 5 Q CA 1.638 57.447 55.803 0.011 0.000 0.779 5 Q CB -2.179 26.566 28.738 0.012 0.000 3.939 5 Q HN 0.882 nan 8.270 nan 0.000 0.634 6 T N -0.607 113.954 114.554 0.012 0.000 0.541 6 T HA -0.101 4.249 4.350 0.000 0.000 0.774 6 T C -0.325 174.378 174.700 0.005 0.000 0.992 6 T CA 1.027 63.132 62.100 0.009 0.000 4.077 6 T CB -0.378 68.495 68.868 0.008 0.000 2.303 6 T HN 0.482 nan 8.240 nan 0.000 0.398 7 M N 1.923 121.525 119.600 0.004 0.000 2.142 7 M HA 0.640 5.120 4.480 0.000 0.000 0.299 7 M C -0.469 175.831 176.300 -0.000 0.000 0.960 7 M CA -0.151 55.151 55.300 0.003 0.000 0.920 7 M CB 1.655 34.258 32.600 0.006 0.000 1.541 7 M HN 0.569 nan 8.290 nan 0.000 0.429 8 L N 1.954 123.174 121.223 -0.005 0.000 2.313 8 L HA 0.666 5.006 4.340 0.000 0.000 0.268 8 L C 0.092 176.955 176.870 -0.011 0.000 1.010 8 L CA -0.991 53.840 54.840 -0.015 0.000 0.814 8 L CB 1.636 43.680 42.059 -0.025 0.000 1.304 8 L HN 0.602 nan 8.230 nan 0.000 0.441 9 N N -0.166 118.522 118.700 -0.019 0.000 2.472 9 N HA 0.385 5.126 4.740 0.000 0.000 0.289 9 N C -0.972 174.525 175.510 -0.021 0.000 1.156 9 N CA -0.438 52.609 53.050 -0.004 0.000 0.940 9 N CB 2.430 40.923 38.487 0.010 0.000 1.200 9 N HN 0.306 nan 8.380 nan 0.000 0.511 10 V N -1.000 118.916 119.914 0.003 0.000 2.432 10 V HA 0.500 4.620 4.120 0.000 0.000 0.271 10 V C 0.980 177.037 176.094 -0.062 0.000 1.046 10 V CA -0.528 61.763 62.300 -0.015 0.000 0.945 10 V CB 0.505 32.347 31.823 0.033 0.000 0.992 10 V HN 0.733 nan 8.190 nan 0.000 0.471 11 A N 3.577 126.258 122.820 -0.231 0.000 2.307 11 A HA 0.299 4.619 4.320 0.000 0.000 0.218 11 A C 0.589 177.651 177.584 -0.870 0.000 1.228 11 A CA 0.342 52.033 52.037 -0.578 0.000 0.857 11 A CB -0.532 18.221 19.000 -0.411 0.000 0.897 11 A HN 1.038 nan 8.150 nan 0.000 0.495 12 D N -1.524 118.662 120.400 -0.357 0.000 2.645 12 D HA 0.084 4.724 4.640 0.000 0.000 0.228 12 D C 0.102 176.477 176.300 0.125 0.000 1.148 12 D CA -0.435 53.482 54.000 -0.138 0.000 0.860 12 D CB 0.455 41.190 40.800 -0.109 0.000 1.548 12 D HN 0.014 nan 8.370 nan 0.000 0.460 13 N N 0.557 119.382 118.700 0.207 0.000 2.289 13 N HA -0.135 4.605 4.740 0.000 0.000 0.184 13 N C 0.175 175.750 175.510 0.108 0.000 1.016 13 N CA 0.579 53.748 53.050 0.199 0.000 0.872 13 N CB -0.400 38.177 38.487 0.151 0.000 0.973 13 N HN 0.236 nan 8.380 nan 0.000 0.433 14 S N -0.783 114.958 115.700 0.068 0.000 2.610 14 S HA 0.615 5.085 4.470 0.000 0.000 0.273 14 S C 0.680 175.303 174.600 0.038 0.000 1.274 14 S CA -0.177 58.050 58.200 0.044 0.000 1.023 14 S CB 0.917 64.134 63.200 0.029 0.000 0.962 14 S HN 0.816 nan 8.310 nan 0.000 0.523 15 G N 0.464 109.282 108.800 0.030 0.000 2.846 15 G HA2 0.356 4.316 3.960 0.000 0.000 0.660 15 G HA3 0.356 4.316 3.960 0.000 0.000 0.660 15 G C -0.486 174.436 174.900 0.037 0.000 1.464 15 G CA -0.411 44.705 45.100 0.026 0.000 0.891 15 G HN 1.443 nan 8.290 nan 0.000 0.552 16 A N 0.207 123.046 122.820 0.032 0.000 2.599 16 A HA 0.991 5.311 4.320 0.000 0.000 0.290 16 A C 0.504 178.106 177.584 0.030 0.000 1.101 16 A CA 0.677 52.737 52.037 0.039 0.000 0.674 16 A CB 0.849 19.869 19.000 0.033 0.000 1.277 16 A HN 2.230 nan 8.150 nan 0.000 0.419 17 R N -0.667 119.853 120.500 0.033 0.000 3.576 17 R HA -0.213 4.127 4.340 0.000 0.000 0.572 17 R C 0.023 176.334 176.300 0.019 0.000 0.241 17 R CA 1.687 57.802 56.100 0.025 0.000 1.771 17 R CB -0.695 29.617 30.300 0.020 0.000 0.906 17 R HN 0.993 nan 8.270 nan 0.000 0.606 18 R N 0.911 121.419 120.500 0.014 0.000 2.570 18 R HA 0.338 4.678 4.340 0.000 0.000 0.277 18 R C -0.620 175.684 176.300 0.006 0.000 1.039 18 R CA -0.229 55.877 56.100 0.009 0.000 1.065 18 R CB 0.519 30.824 30.300 0.009 0.000 0.964 18 R HN 0.231 nan 8.270 nan 0.000 0.428 19 V N 5.182 125.098 119.914 0.002 0.000 2.612 19 V HA 0.238 4.358 4.120 0.000 0.000 0.301 19 V C -0.300 175.792 176.094 -0.003 0.000 1.059 19 V CA -0.732 61.568 62.300 -0.001 0.000 0.886 19 V CB 1.878 33.698 31.823 -0.005 0.000 1.007 19 V HN 0.762 nan 8.190 nan 0.000 0.426 20 M N 4.032 123.631 119.600 -0.001 0.000 2.188 20 M HA 0.373 4.853 4.480 0.000 0.000 0.357 20 M C 0.072 176.370 176.300 -0.002 0.000 1.204 20 M CA -0.063 55.237 55.300 -0.000 0.000 1.095 20 M CB 1.280 33.881 32.600 0.002 0.000 1.604 20 M HN 0.676 nan 8.290 nan 0.000 0.464 21 C N 4.402 123.700 119.300 -0.002 0.000 2.652 21 C HA 0.383 4.843 4.460 0.000 0.000 0.412 21 C C 1.479 176.470 174.990 0.002 0.000 1.294 21 C CA -0.299 58.718 59.018 -0.002 0.000 2.127 21 C CB -0.491 27.248 27.740 -0.002 0.000 2.691 21 C HN 0.993 nan 8.230 nan 0.000 0.615 22 I N 0.328 120.898 120.570 0.001 0.000 4.557 22 I HA 0.483 4.653 4.170 0.000 0.000 0.333 22 I C -0.361 175.758 176.117 0.004 0.000 1.332 22 I CA -0.078 61.224 61.300 0.003 0.000 1.240 22 I CB -0.077 37.924 38.000 0.003 0.000 1.312 22 I HN 0.433 nan 8.210 nan 0.000 0.457 23 K N 1.323 121.723 120.400 0.001 0.000 2.578 23 K HA 0.391 4.711 4.320 0.000 0.000 0.263 23 K C -1.875 174.722 176.600 -0.005 0.000 0.973 23 K CA -0.268 56.019 56.287 -0.000 0.000 0.909 23 K CB 1.842 34.342 32.500 0.000 0.000 1.326 23 K HN -0.058 nan 8.250 nan 0.000 0.440 24 V N 6.231 126.138 119.914 -0.011 0.000 2.372 24 V HA 0.340 4.460 4.120 0.000 0.000 0.261 24 V C 0.417 176.496 176.094 -0.024 0.000 1.055 24 V CA -0.559 61.729 62.300 -0.019 0.000 0.930 24 V CB 0.344 32.150 31.823 -0.028 0.000 1.031 24 V HN 0.647 nan 8.190 nan 0.000 0.479 25 L N 4.100 125.313 121.223 -0.017 0.000 2.466 25 L HA 0.647 4.987 4.340 0.000 0.000 0.257 25 L C 1.483 178.341 176.870 -0.021 0.000 1.189 25 L CA 0.829 55.660 54.840 -0.016 0.000 0.813 25 L CB 0.722 42.777 42.059 -0.005 0.000 1.118 25 L HN 0.824 nan 8.230 nan 0.000 0.471 26 G N 0.110 108.896 108.800 -0.024 0.000 2.284 26 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 26 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 26 G C 0.664 175.535 174.900 -0.048 0.000 1.009 26 G CA -0.068 45.012 45.100 -0.033 0.000 0.625 26 G HN 1.393 nan 8.290 nan 0.000 0.501 27 G N -0.038 108.732 108.800 -0.049 0.000 2.578 27 G HA2 0.129 4.089 3.960 0.000 0.000 0.275 27 G HA3 0.129 4.089 3.960 0.000 0.000 0.275 27 G C 0.961 175.800 174.900 -0.102 0.000 1.271 27 G CA 1.950 47.018 45.100 -0.054 0.000 0.941 27 G HN 2.025 nan 8.290 nan 0.000 0.564 28 S N -0.971 114.661 115.700 -0.112 0.000 3.490 28 S HA -0.165 4.305 4.470 0.000 0.000 0.301 28 S C 0.633 174.945 174.600 -0.481 0.000 1.233 28 S CA 2.298 60.361 58.200 -0.228 0.000 0.914 28 S CB -2.170 60.884 63.200 -0.244 0.000 1.047 28 S HN 2.825 nan 8.310 nan 0.000 0.602 29 H N -2.191 116.858 119.070 -0.034 0.000 2.882 29 H HA -0.156 4.400 4.556 0.000 0.000 0.340 29 H C -0.265 175.024 175.328 -0.065 0.000 1.195 29 H CA 0.996 57.020 56.048 -0.040 0.000 1.152 29 H CB -1.582 28.162 29.762 -0.030 0.000 1.590 29 H HN 0.688 nan 8.280 nan 0.000 0.421 30 R N 2.183 122.635 120.500 -0.079 0.000 2.489 30 R HA 0.248 4.588 4.340 0.000 0.000 0.287 30 R C -0.163 176.056 176.300 -0.135 0.000 1.053 30 R CA -0.339 55.681 56.100 -0.132 0.000 1.036 30 R CB 0.577 30.806 30.300 -0.118 0.000 0.966 30 R HN 0.589 nan 8.270 nan 0.000 0.432 31 R N 4.947 125.279 120.500 -0.279 0.000 2.294 31 R HA 0.179 4.519 4.340 0.000 0.000 0.319 31 R C -0.306 175.511 176.300 -0.805 0.000 0.984 31 R CA -0.593 55.290 56.100 -0.363 0.000 0.861 31 R CB 0.838 30.919 30.300 -0.365 0.000 1.104 31 R HN 0.733 nan 8.270 nan 0.000 0.451 32 Y N 0.726 121.037 120.300 0.017 0.000 2.353 32 Y HA -0.373 4.177 4.550 -0.000 0.000 0.357 32 Y C 0.462 176.364 175.900 0.003 0.000 0.979 32 Y CA 0.058 58.164 58.100 0.009 0.000 1.930 32 Y CB -1.763 36.702 38.460 0.009 0.000 0.989 32 Y HN 1.060 nan 8.280 nan 0.000 0.724 33 A N -0.133 122.838 122.820 0.252 0.000 6.495 33 A HA 0.426 4.746 4.320 0.000 0.000 0.228 33 A C 1.034 178.644 177.584 0.043 0.000 2.309 33 A CA 1.909 54.023 52.037 0.129 0.000 0.692 33 A CB -2.281 16.712 19.000 -0.011 0.000 0.890 33 A HN 3.625 nan 8.150 nan 0.000 0.359 34 G N -3.561 105.245 108.800 0.011 0.000 3.434 34 G HA2 0.517 4.477 3.960 0.000 0.000 0.686 34 G HA3 0.517 4.477 3.960 0.000 0.000 0.686 34 G C 0.362 175.248 174.900 -0.024 0.000 1.099 34 G CA 0.763 45.855 45.100 -0.014 0.000 0.931 34 G HN 2.596 nan 8.290 nan 0.000 0.520 35 V N -0.784 119.102 119.914 -0.047 0.000 3.363 35 V HA 0.756 4.876 4.120 0.000 0.000 0.270 35 V C 1.206 177.232 176.094 -0.114 0.000 1.667 35 V CA 0.970 63.230 62.300 -0.066 0.000 1.034 35 V CB 0.562 32.374 31.823 -0.017 0.000 0.857 35 V HN 2.718 nan 8.190 nan 0.000 0.410 36 G N -0.063 108.665 108.800 -0.121 0.000 4.398 36 G HA2 0.128 4.088 3.960 0.000 0.000 0.224 36 G HA3 0.128 4.088 3.960 0.000 0.000 0.224 36 G C -0.837 173.967 174.900 -0.160 0.000 0.991 36 G CA -0.034 44.952 45.100 -0.190 0.000 1.262 36 G HN 0.346 nan 8.290 nan 0.000 0.704 37 D N 0.314 120.664 120.400 -0.082 0.000 2.299 37 D HA 0.520 5.160 4.640 0.000 0.000 0.243 37 D C 0.190 176.494 176.300 0.006 0.000 0.982 37 D CA -0.353 53.646 54.000 -0.001 0.000 0.924 37 D CB 2.253 43.051 40.800 -0.003 0.000 1.238 37 D HN 0.082 nan 8.370 nan 0.000 0.484 38 I N 1.642 122.249 120.570 0.062 0.000 2.396 38 I HA 0.322 4.492 4.170 0.000 0.000 0.292 38 I C 0.137 176.266 176.117 0.020 0.000 0.999 38 I CA -0.475 60.856 61.300 0.052 0.000 1.310 38 I CB 0.751 38.806 38.000 0.092 0.000 1.404 38 I HN 0.170 nan 8.210 nan 0.000 0.496 39 I N 2.375 122.948 120.570 0.005 0.000 2.656 39 I HA 0.462 4.633 4.170 0.000 0.000 0.292 39 I C -0.685 175.430 176.117 -0.003 0.000 1.144 39 I CA -1.283 60.015 61.300 -0.004 0.000 1.038 39 I CB 1.784 39.776 38.000 -0.013 0.000 1.244 39 I HN 0.286 nan 8.210 nan 0.000 0.420 40 K N 3.953 124.352 120.400 -0.002 0.000 2.447 40 K HA 0.443 4.763 4.320 0.000 0.000 0.281 40 K C -0.992 175.606 176.600 -0.003 0.000 1.031 40 K CA 0.333 56.620 56.287 -0.001 0.000 1.019 40 K CB 0.324 32.824 32.500 -0.000 0.000 0.918 40 K HN 0.597 nan 8.250 nan 0.000 0.476 41 I N 2.014 122.582 120.570 -0.003 0.000 2.957 41 I HA 0.387 4.557 4.170 0.000 0.000 0.310 41 I C -0.649 175.467 176.117 -0.002 0.000 1.063 41 I CA -0.186 61.111 61.300 -0.005 0.000 1.033 41 I CB 2.622 40.617 38.000 -0.008 0.000 1.230 41 I HN 0.536 nan 8.210 nan 0.000 0.447 42 T N 5.688 120.241 114.554 -0.001 0.000 2.985 42 T HA 0.489 4.839 4.350 0.000 0.000 0.315 42 T C -0.277 174.423 174.700 0.000 0.000 1.001 42 T CA -0.420 61.681 62.100 0.000 0.000 1.016 42 T CB 0.383 69.252 68.868 0.001 0.000 0.993 42 T HN 0.468 nan 8.240 nan 0.000 0.454 43 I N 1.155 121.725 120.570 0.001 0.000 2.752 43 I HA 0.202 4.372 4.170 0.000 0.000 0.289 43 I C 1.178 177.298 176.117 0.003 0.000 1.197 43 I CA 0.044 61.345 61.300 0.002 0.000 1.432 43 I CB 0.829 38.831 38.000 0.003 0.000 1.359 43 I HN 0.528 nan 8.210 nan 0.000 0.571 44 K N 3.328 123.730 120.400 0.004 0.000 2.244 44 K HA 0.180 4.500 4.320 0.000 0.000 0.200 44 K C 0.348 176.952 176.600 0.006 0.000 1.052 44 K CA 0.432 56.722 56.287 0.005 0.000 0.980 44 K CB 0.520 33.023 32.500 0.005 0.000 0.838 44 K HN 0.703 nan 8.250 nan 0.000 0.481 45 E N -0.301 119.903 120.200 0.008 0.000 2.277 45 E HA 0.519 4.869 4.350 0.000 0.000 0.266 45 E C -1.390 175.217 176.600 0.011 0.000 0.901 45 E CA -0.616 55.790 56.400 0.010 0.000 0.782 45 E CB 2.157 31.864 29.700 0.012 0.000 1.228 45 E HN 0.228 nan 8.360 nan 0.000 0.424 46 A N 1.577 124.405 122.820 0.012 0.000 2.527 46 A HA 0.567 4.887 4.320 0.000 0.000 0.293 46 A C -0.614 176.980 177.584 0.016 0.000 1.117 46 A CA -0.799 51.247 52.037 0.014 0.000 0.723 46 A CB 0.890 19.897 19.000 0.011 0.000 1.313 46 A HN 0.657 nan 8.150 nan 0.000 0.411 47 I N 1.964 122.545 120.570 0.019 0.000 2.668 47 I HA 0.150 4.321 4.170 0.000 0.000 0.285 47 I C -1.186 174.940 176.117 0.014 0.000 1.168 47 I CA -1.498 59.814 61.300 0.020 0.000 1.424 47 I CB 1.438 39.453 38.000 0.024 0.000 1.377 47 I HN 0.472 nan 8.210 nan 0.000 0.560 48 P HA -0.008 nan 4.420 nan 0.000 0.230 48 P C -0.146 177.159 177.300 0.008 0.000 1.168 48 P CA 0.607 63.712 63.100 0.009 0.000 0.793 48 P CB 0.160 31.864 31.700 0.007 0.000 0.851 49 R N 0.649 121.153 120.500 0.008 0.000 2.439 49 R HA 0.575 4.915 4.340 0.000 0.000 0.310 49 R C -0.386 175.919 176.300 0.009 0.000 0.955 49 R CA 0.188 56.292 56.100 0.007 0.000 0.853 49 R CB 0.664 30.967 30.300 0.005 0.000 1.171 49 R HN 0.210 nan 8.270 nan 0.000 0.449 50 G N 2.894 111.699 108.800 0.009 0.000 2.663 50 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 50 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 50 G C -1.721 173.185 174.900 0.010 0.000 1.246 50 G CA -0.916 44.190 45.100 0.010 0.000 0.795 50 G HN 0.500 nan 8.290 nan 0.000 0.627 51 K N 0.019 120.425 120.400 0.010 0.000 2.501 51 K HA 0.662 4.982 4.320 0.000 0.000 0.252 51 K C 0.448 177.053 176.600 0.010 0.000 0.934 51 K CA -0.183 56.109 56.287 0.009 0.000 0.797 51 K CB 2.052 34.556 32.500 0.007 0.000 1.270 51 K HN 1.525 nan 8.250 nan 0.000 0.431 52 V N -1.601 118.318 119.914 0.010 0.000 3.415 52 V HA 0.242 4.362 4.120 0.000 0.000 0.315 52 V C -0.291 175.808 176.094 0.007 0.000 1.516 52 V CA -0.796 61.509 62.300 0.009 0.000 1.122 52 V CB -0.198 31.631 31.823 0.010 0.000 0.988 52 V HN 0.729 nan 8.190 nan 0.000 0.474 53 K N 1.958 122.362 120.400 0.007 0.000 7.206 53 K HA -0.205 4.116 4.320 0.000 0.000 0.574 53 K C -0.069 176.535 176.600 0.006 0.000 2.585 53 K CA 1.568 57.859 56.287 0.006 0.000 2.031 53 K CB -0.319 32.184 32.500 0.005 0.000 2.135 53 K HN 0.991 nan 8.250 nan 0.000 0.221 54 K N -0.025 120.379 120.400 0.006 0.000 2.098 54 K HA 0.553 4.873 4.320 0.000 0.000 0.257 54 K C 1.028 177.631 176.600 0.005 0.000 0.999 54 K CA -0.011 56.279 56.287 0.006 0.000 0.924 54 K CB 1.199 33.703 32.500 0.006 0.000 1.028 54 K HN 0.920 nan 8.250 nan 0.000 0.466 55 G N 0.913 109.716 108.800 0.004 0.000 2.225 55 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 55 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 55 G C -0.539 174.363 174.900 0.003 0.000 0.988 55 G CA 0.362 45.464 45.100 0.004 0.000 0.625 55 G HN 0.767 nan 8.290 nan 0.000 0.527 56 D N 0.292 120.694 120.400 0.003 0.000 2.443 56 D HA 0.387 5.027 4.640 0.000 0.000 0.234 56 D C 0.992 177.293 176.300 0.002 0.000 1.172 56 D CA 0.767 54.769 54.000 0.003 0.000 0.878 56 D CB 1.112 41.914 40.800 0.003 0.000 1.204 56 D HN 0.859 nan 8.370 nan 0.000 0.453 57 V N 0.077 119.992 119.914 0.002 0.000 2.407 57 V HA 0.615 4.735 4.120 0.000 0.000 0.278 57 V C 0.166 176.261 176.094 0.001 0.000 1.037 57 V CA -0.580 61.721 62.300 0.001 0.000 0.900 57 V CB 0.495 32.319 31.823 0.001 0.000 0.983 57 V HN 0.398 nan 8.190 nan 0.000 0.459 58 L N 3.006 124.230 121.223 0.001 0.000 2.532 58 L HA 0.763 5.103 4.340 0.000 0.000 0.245 58 L C -0.179 176.691 176.870 0.001 0.000 1.319 58 L CA -1.020 53.821 54.840 0.001 0.000 1.365 58 L CB 1.826 43.885 42.059 0.001 0.000 1.736 58 L HN 0.552 nan 8.230 nan 0.000 0.517 59 K N -0.639 119.762 120.400 0.001 0.000 2.536 59 K HA 0.857 5.177 4.320 0.000 0.000 0.269 59 K C -1.640 174.958 176.600 -0.003 0.000 0.965 59 K CA -0.651 55.637 56.287 0.002 0.000 0.860 59 K CB 2.632 35.138 32.500 0.010 0.000 1.423 59 K HN 0.603 nan 8.250 nan 0.000 0.438 60 A N 0.424 123.238 122.820 -0.010 0.000 2.588 60 A HA 0.720 5.041 4.320 0.000 0.000 0.290 60 A C -1.494 176.070 177.584 -0.034 0.000 1.136 60 A CA -0.758 51.264 52.037 -0.024 0.000 0.681 60 A CB 1.330 20.307 19.000 -0.038 0.000 1.282 60 A HN 0.395 nan 8.150 nan 0.000 0.421 61 V N -0.882 118.993 119.914 -0.066 0.000 2.448 61 V HA 0.721 4.842 4.120 0.000 0.000 0.295 61 V C -0.297 175.714 176.094 -0.138 0.000 1.025 61 V CA -0.820 61.416 62.300 -0.106 0.000 0.859 61 V CB 0.966 32.688 31.823 -0.167 0.000 0.988 61 V HN 0.697 nan 8.190 nan 0.000 0.431 62 V N 5.523 125.352 119.914 -0.141 0.000 2.432 62 V HA 0.240 4.361 4.120 0.000 0.000 0.271 62 V C 1.017 176.973 176.094 -0.230 0.000 1.046 62 V CA 0.325 62.526 62.300 -0.166 0.000 0.945 62 V CB 1.250 32.993 31.823 -0.134 0.000 0.992 62 V HN 0.969 nan 8.190 nan 0.000 0.471 63 V N 2.107 121.849 119.914 -0.286 0.000 3.477 63 V HA 0.473 4.593 4.120 0.000 0.000 0.297 63 V C 0.613 176.310 176.094 -0.662 0.000 1.433 63 V CA -0.076 62.006 62.300 -0.363 0.000 1.052 63 V CB -0.383 31.271 31.823 -0.282 0.000 0.895 63 V HN 0.799 nan 8.190 nan 0.000 0.438 64 R N 0.477 120.575 120.500 -0.671 0.000 2.921 64 R HA 0.454 4.794 4.340 0.000 0.000 0.269 64 R C -1.014 174.964 176.300 -0.536 0.000 1.696 64 R CA -0.097 55.400 56.100 -1.006 0.000 1.161 64 R CB 1.673 31.653 30.300 -0.533 0.000 1.337 64 R HN 0.274 nan 8.270 nan 0.000 0.496 65 T N 1.895 116.154 114.554 -0.491 0.000 2.743 65 T HA 0.152 4.502 4.350 0.000 0.000 0.292 65 T C 1.066 175.816 174.700 0.083 0.000 0.972 65 T CA -0.523 61.511 62.100 -0.110 0.000 0.967 65 T CB 1.955 70.793 68.868 -0.050 0.000 0.926 65 T HN 0.331 nan 8.240 nan 0.000 0.459 66 K N 2.123 122.560 120.400 0.063 0.000 2.217 66 K HA -0.031 4.289 4.320 0.000 0.000 0.202 66 K C 2.096 178.749 176.600 0.089 0.000 1.051 66 K CA 0.810 57.159 56.287 0.102 0.000 0.952 66 K CB 0.133 32.669 32.500 0.060 0.000 0.736 66 K HN 0.190 nan 8.250 nan 0.000 0.453 67 K N -0.191 120.246 120.400 0.062 0.000 2.007 67 K HA 0.021 4.341 4.320 0.000 0.000 0.206 67 K C 0.244 176.884 176.600 0.066 0.000 1.047 67 K CA 1.576 57.888 56.287 0.042 0.000 0.937 67 K CB -0.019 32.488 32.500 0.012 0.000 0.718 67 K HN 0.246 nan 8.250 nan 0.000 0.438 68 G N -1.725 107.138 108.800 0.105 0.000 2.326 68 G HA2 0.281 4.241 3.960 0.000 0.000 0.413 68 G HA3 0.281 4.241 3.960 0.000 0.000 0.413 68 G C -1.562 173.413 174.900 0.125 0.000 1.444 68 G CA -0.569 44.618 45.100 0.145 0.000 1.002 68 G HN 0.253 nan 8.290 nan 0.000 0.649 69 V N -0.445 119.563 119.914 0.157 0.000 3.182 69 V HA 1.061 5.181 4.120 0.000 0.000 0.308 69 V C -0.017 176.137 176.094 0.100 0.000 1.240 69 V CA -0.587 61.787 62.300 0.122 0.000 1.063 69 V CB 2.227 34.130 31.823 0.134 0.000 1.076 69 V HN 1.777 nan 8.190 nan 0.000 0.446 70 R N 1.047 121.589 120.500 0.069 0.000 3.112 70 R HA 0.744 5.084 4.340 0.000 0.000 0.271 70 R C -0.946 175.375 176.300 0.035 0.000 1.008 70 R CA -0.898 55.227 56.100 0.041 0.000 0.903 70 R CB 1.522 31.839 30.300 0.029 0.000 1.267 70 R HN 0.935 nan 8.270 nan 0.000 0.514 71 R N -0.315 120.199 120.500 0.024 0.000 4.315 71 R HA 0.425 4.765 4.340 0.000 0.000 0.197 71 R C -2.187 174.120 176.300 0.011 0.000 0.864 71 R CA -0.570 55.541 56.100 0.018 0.000 0.621 71 R CB -0.291 30.022 30.300 0.021 0.000 1.775 71 R HN 0.352 nan 8.270 nan 0.000 0.355 72 P HA -0.142 nan 4.420 nan 0.000 0.218 72 P C 0.009 177.314 177.300 0.008 0.000 1.149 72 P CA 1.793 64.899 63.100 0.010 0.000 0.817 72 P CB -0.158 31.547 31.700 0.008 0.000 0.785 73 D N -1.549 118.854 120.400 0.005 0.000 2.340 73 D HA 0.058 4.698 4.640 0.000 0.000 0.220 73 D C 1.015 177.318 176.300 0.005 0.000 1.039 73 D CA 0.518 54.520 54.000 0.004 0.000 0.866 73 D CB -0.516 40.285 40.800 0.001 0.000 0.913 73 D HN 0.213 nan 8.370 nan 0.000 0.523 74 G N 1.401 110.205 108.800 0.007 0.000 2.171 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.238 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.238 74 G C 0.077 174.979 174.900 0.004 0.000 1.039 74 G CA 0.184 45.289 45.100 0.008 0.000 0.759 74 G HN 0.590 nan 8.290 nan 0.000 0.501 75 S N -0.890 114.810 115.700 -0.000 0.000 2.475 75 S HA 0.731 5.201 4.470 0.000 0.000 0.281 75 S C 0.141 174.734 174.600 -0.013 0.000 1.198 75 S CA -0.636 57.558 58.200 -0.010 0.000 1.063 75 S CB 2.742 65.933 63.200 -0.015 0.000 0.972 75 S HN 1.000 nan 8.310 nan 0.000 0.486 76 V N 4.169 124.071 119.914 -0.020 0.000 2.439 76 V HA 0.404 4.524 4.120 0.000 0.000 0.282 76 V C -0.004 176.053 176.094 -0.062 0.000 1.039 76 V CA -0.723 61.566 62.300 -0.019 0.000 0.913 76 V CB 0.830 32.649 31.823 -0.007 0.000 0.983 76 V HN 0.884 nan 8.190 nan 0.000 0.460 77 I N 5.288 125.803 120.570 -0.091 0.000 2.330 77 I HA 0.461 4.631 4.170 0.000 0.000 0.286 77 I C 0.291 176.230 176.117 -0.296 0.000 1.025 77 I CA -0.242 60.896 61.300 -0.271 0.000 1.197 77 I CB 0.927 38.743 38.000 -0.306 0.000 1.358 77 I HN 0.569 nan 8.210 nan 0.000 0.467 78 R N 6.819 127.155 120.500 -0.273 0.000 2.265 78 R HA 0.492 4.832 4.340 0.000 0.000 0.328 78 R C -1.081 175.132 176.300 -0.145 0.000 0.969 78 R CA -0.462 55.582 56.100 -0.095 0.000 0.832 78 R CB 0.786 31.064 30.300 -0.036 0.000 1.139 78 R HN 0.287 nan 8.270 nan 0.000 0.457 79 F N 1.850 121.795 119.950 -0.009 0.000 2.375 79 F HA 0.187 4.715 4.527 0.000 0.000 0.313 79 F C 1.016 176.813 175.800 -0.005 0.000 1.176 79 F CA -0.077 57.918 58.000 -0.008 0.000 1.142 79 F CB 1.045 40.037 39.000 -0.014 0.000 1.275 79 F HN 0.570 nan 8.300 nan 0.000 0.544 80 D N -0.814 119.707 120.400 0.200 0.000 2.500 80 D HA 0.210 4.850 4.640 0.000 0.000 0.217 80 D C 0.663 177.023 176.300 0.099 0.000 1.159 80 D CA 0.077 54.143 54.000 0.109 0.000 0.828 80 D CB 0.603 41.445 40.800 0.071 0.000 1.039 80 D HN 0.553 nan 8.370 nan 0.000 0.512 81 G N -0.311 108.561 108.800 0.120 0.000 2.753 81 G HA2 0.446 4.406 3.960 0.000 0.000 0.285 81 G HA3 0.446 4.406 3.960 0.000 0.000 0.285 81 G C -0.109 174.799 174.900 0.014 0.000 1.344 81 G CA -0.670 44.463 45.100 0.054 0.000 1.050 81 G HN 0.056 nan 8.290 nan 0.000 0.532 82 N N -0.979 117.706 118.700 -0.025 0.000 2.471 82 N HA 0.402 5.142 4.740 0.000 0.000 0.270 82 N C -0.020 175.446 175.510 -0.073 0.000 1.490 82 N CA -0.377 52.646 53.050 -0.045 0.000 0.850 82 N CB 1.463 39.939 38.487 -0.019 0.000 1.411 82 N HN 0.644 nan 8.380 nan 0.000 0.488 83 A N 0.177 122.936 122.820 -0.102 0.000 2.286 83 A HA 0.770 5.090 4.320 0.000 0.000 0.286 83 A C -0.069 177.422 177.584 -0.154 0.000 1.097 83 A CA -0.132 51.836 52.037 -0.115 0.000 0.821 83 A CB 0.555 19.480 19.000 -0.125 0.000 1.076 83 A HN 0.357 nan 8.150 nan 0.000 0.490 84 C N -0.860 118.357 119.300 -0.137 0.000 3.318 84 C HA 0.730 5.190 4.460 0.000 0.000 0.329 84 C C -0.532 174.374 174.990 -0.139 0.000 1.449 84 C CA -0.521 58.413 59.018 -0.139 0.000 1.397 84 C CB 1.518 29.200 27.740 -0.097 0.000 1.810 84 C HN 0.672 nan 8.230 nan 0.000 0.449 85 V N 1.813 121.654 119.914 -0.121 0.000 2.487 85 V HA 0.437 4.558 4.120 0.000 0.000 0.298 85 V C -0.344 175.712 176.094 -0.064 0.000 1.028 85 V CA -0.266 61.971 62.300 -0.105 0.000 0.860 85 V CB 1.527 33.285 31.823 -0.109 0.000 0.991 85 V HN 0.628 nan 8.190 nan 0.000 0.427 86 L N 5.675 126.871 121.223 -0.045 0.000 2.417 86 L HA 0.530 4.870 4.340 0.000 0.000 0.268 86 L C -0.538 176.325 176.870 -0.012 0.000 1.158 86 L CA -0.086 54.740 54.840 -0.024 0.000 0.819 86 L CB 0.627 42.678 42.059 -0.014 0.000 1.112 86 L HN 0.398 nan 8.230 nan 0.000 0.458 87 L N 2.263 123.484 121.223 -0.003 0.000 2.445 87 L HA 0.354 4.694 4.340 0.000 0.000 0.262 87 L C -0.074 176.801 176.870 0.009 0.000 0.974 87 L CA -0.776 54.069 54.840 0.008 0.000 0.822 87 L CB 1.985 44.057 42.059 0.022 0.000 1.339 87 L HN 0.596 nan 8.230 nan 0.000 0.409 88 N N 1.670 120.376 118.700 0.010 0.000 2.293 88 N HA -0.105 4.635 4.740 0.000 0.000 0.253 88 N C 0.343 175.858 175.510 0.009 0.000 1.248 88 N CA 0.669 53.724 53.050 0.009 0.000 0.845 88 N CB 0.737 39.229 38.487 0.008 0.000 1.073 88 N HN 0.843 nan 8.380 nan 0.000 0.464 89 N N 1.749 120.453 118.700 0.006 0.000 2.294 89 N HA 0.054 4.794 4.740 0.000 0.000 0.186 89 N C 0.062 175.574 175.510 0.003 0.000 1.107 89 N CA 0.006 53.059 53.050 0.005 0.000 0.884 89 N CB 0.202 38.691 38.487 0.003 0.000 1.030 89 N HN 0.427 nan 8.380 nan 0.000 0.482 90 N N -0.964 117.737 118.700 0.002 0.000 2.236 90 N HA 0.258 4.998 4.740 0.000 0.000 0.196 90 N C -0.550 174.958 175.510 -0.003 0.000 1.114 90 N CA -0.141 52.908 53.050 -0.001 0.000 0.859 90 N CB 0.825 39.311 38.487 -0.001 0.000 0.982 90 N HN 0.059 nan 8.380 nan 0.000 0.493 91 S N -0.717 114.982 115.700 -0.001 0.000 4.244 91 S HA 0.210 4.680 4.470 0.000 0.000 0.239 91 S C -0.458 174.143 174.600 0.002 0.000 1.097 91 S CA -0.594 57.605 58.200 -0.003 0.000 1.376 91 S CB 0.730 63.930 63.200 -0.001 0.000 1.691 91 S HN 0.302 nan 8.310 nan 0.000 0.661 92 E N -0.290 119.915 120.200 0.008 0.000 2.371 92 E HA 0.061 4.411 4.350 0.000 0.000 0.174 92 E C -0.949 175.673 176.600 0.035 0.000 0.913 92 E CA -0.056 56.358 56.400 0.023 0.000 1.371 92 E CB -0.415 29.292 29.700 0.011 0.000 1.791 92 E HN 0.339 nan 8.360 nan 0.000 0.765 93 Q N 2.794 122.607 119.800 0.022 0.000 2.364 93 Q HA 0.323 4.663 4.340 0.000 0.000 0.267 93 Q C -2.285 173.729 176.000 0.024 0.000 0.999 93 Q CA -1.672 54.145 55.803 0.024 0.000 0.886 93 Q CB 0.021 28.767 28.738 0.014 0.000 1.243 93 Q HN 0.012 nan 8.270 nan 0.000 0.415 94 P HA -0.043 nan 4.420 nan 0.000 0.260 94 P C 0.296 177.603 177.300 0.012 0.000 1.172 94 P CA 0.575 63.684 63.100 0.015 0.000 0.760 94 P CB 0.361 32.069 31.700 0.013 0.000 0.773 95 I N 2.141 122.716 120.570 0.008 0.000 2.585 95 I HA 0.037 4.207 4.170 0.000 0.000 0.254 95 I C 1.556 177.681 176.117 0.012 0.000 1.129 95 I CA 0.546 61.852 61.300 0.010 0.000 1.455 95 I CB -0.524 37.481 38.000 0.008 0.000 1.111 95 I HN 0.408 nan 8.210 nan 0.000 0.433 96 G N 0.269 109.074 108.800 0.009 0.000 2.441 96 G HA2 0.195 4.155 3.960 0.000 0.000 0.243 96 G HA3 0.195 4.155 3.960 0.000 0.000 0.243 96 G C 0.503 175.415 174.900 0.020 0.000 1.281 96 G CA -0.079 45.030 45.100 0.015 0.000 0.854 96 G HN 0.104 nan 8.290 nan 0.000 0.560 97 T N 0.809 115.384 114.554 0.034 0.000 2.990 97 T HA 0.168 4.518 4.350 0.000 0.000 0.250 97 T C 1.027 175.755 174.700 0.047 0.000 1.041 97 T CA 0.197 62.318 62.100 0.034 0.000 1.010 97 T CB 0.198 69.085 68.868 0.033 0.000 1.003 97 T HN 0.521 nan 8.240 nan 0.000 0.499 98 R N 0.970 121.514 120.500 0.073 0.000 2.686 98 R HA 0.678 5.018 4.340 0.000 0.000 0.283 98 R C -1.890 174.480 176.300 0.116 0.000 0.978 98 R CA -0.639 55.526 56.100 0.108 0.000 0.897 98 R CB 1.194 31.584 30.300 0.150 0.000 1.192 98 R HN 0.136 nan 8.270 nan 0.000 0.457 99 I N 4.416 125.033 120.570 0.079 0.000 2.582 99 I HA 0.491 4.661 4.170 0.000 0.000 0.292 99 I C -1.116 175.000 176.117 -0.002 0.000 1.066 99 I CA -1.031 60.219 61.300 -0.083 0.000 1.053 99 I CB 1.871 39.802 38.000 -0.114 0.000 1.241 99 I HN 0.558 nan 8.210 nan 0.000 0.421 100 F N 2.446 122.398 119.950 0.002 0.000 2.581 100 F HA 0.962 5.489 4.527 0.000 0.000 0.311 100 F C -0.153 175.653 175.800 0.010 0.000 1.113 100 F CA -1.000 57.004 58.000 0.008 0.000 0.935 100 F CB 1.901 40.906 39.000 0.008 0.000 1.232 100 F HN 0.717 nan 8.300 nan 0.000 0.445 101 G N 2.363 111.162 108.800 -0.002 0.000 2.435 101 G HA2 0.329 4.289 3.960 0.000 0.000 0.603 101 G HA3 0.329 4.289 3.960 0.000 0.000 0.603 101 G C -3.589 171.327 174.900 0.026 0.000 1.496 101 G CA -1.148 43.939 45.100 -0.022 0.000 0.896 101 G HN 0.561 nan 8.290 nan 0.000 0.657 102 P HA 0.570 nan 4.420 nan 0.000 0.272 102 P C 0.264 177.651 177.300 0.144 0.000 1.230 102 P CA -0.124 63.070 63.100 0.157 0.000 0.788 102 P CB 1.576 33.440 31.700 0.274 0.000 0.949 103 V N -2.244 117.739 119.914 0.114 0.000 3.182 103 V HA 0.792 4.912 4.120 0.000 0.000 0.308 103 V C -0.441 175.697 176.094 0.072 0.000 1.240 103 V CA -0.926 61.380 62.300 0.009 0.000 1.063 103 V CB 1.398 33.192 31.823 -0.050 0.000 1.076 103 V HN 0.664 nan 8.190 nan 0.000 0.446 104 T N -0.562 113.984 114.554 -0.012 0.000 2.895 104 T HA 0.494 4.844 4.350 0.000 0.000 0.283 104 T C 0.896 175.590 174.700 -0.011 0.000 1.014 104 T CA -0.299 61.813 62.100 0.020 0.000 1.037 104 T CB 1.612 70.461 68.868 -0.032 0.000 1.006 104 T HN 1.078 nan 8.240 nan 0.000 0.468 105 R N 1.021 121.532 120.500 0.017 0.000 2.280 105 R HA -0.026 4.314 4.340 0.000 0.000 0.207 105 R C 0.452 176.761 176.300 0.014 0.000 1.043 105 R CA 0.609 56.718 56.100 0.015 0.000 1.006 105 R CB -0.273 30.041 30.300 0.024 0.000 0.885 105 R HN 0.534 nan 8.270 nan 0.000 0.467 106 E N 1.387 121.587 120.200 0.001 0.000 2.516 106 E HA -0.025 4.325 4.350 0.000 0.000 0.199 106 E C 1.653 178.248 176.600 -0.008 0.000 1.069 106 E CA 0.544 56.948 56.400 0.007 0.000 0.876 106 E CB 0.012 29.706 29.700 -0.010 0.000 0.843 106 E HN 0.498 nan 8.360 nan 0.000 0.530 107 L N -0.781 120.396 121.223 -0.077 0.000 2.638 107 L HA 0.254 4.594 4.340 0.000 0.000 0.232 107 L C 2.408 179.310 176.870 0.053 0.000 1.099 107 L CA -0.127 54.620 54.840 -0.154 0.000 0.883 107 L CB 0.013 41.837 42.059 -0.392 0.000 1.136 107 L HN -0.033 nan 8.230 nan 0.000 0.492 108 R N 0.551 121.081 120.500 0.050 0.000 2.062 108 R HA 0.017 4.357 4.340 0.000 0.000 0.229 108 R C 0.935 177.294 176.300 0.098 0.000 1.128 108 R CA 0.569 56.709 56.100 0.067 0.000 0.960 108 R CB 0.166 30.491 30.300 0.042 0.000 0.855 108 R HN 0.147 nan 8.270 nan 0.000 0.432 109 S N 1.521 117.281 115.700 0.099 0.000 2.572 109 S HA 0.032 4.502 4.470 0.000 0.000 0.279 109 S C -0.693 174.012 174.600 0.176 0.000 1.341 109 S CA -0.141 58.122 58.200 0.104 0.000 1.043 109 S CB 0.650 63.902 63.200 0.086 0.000 0.887 109 S HN 0.318 nan 8.310 nan 0.000 0.516 110 E N 0.228 120.489 120.200 0.102 0.000 9.124 110 E HA -0.207 4.143 4.350 0.000 0.000 0.465 110 E C -0.471 176.135 176.600 0.011 0.000 1.360 110 E CA 0.255 56.679 56.400 0.039 0.000 2.361 110 E CB -0.313 29.398 29.700 0.019 0.000 1.026 110 E HN 0.526 nan 8.360 nan 0.000 0.374 111 K N 0.675 120.952 120.400 -0.205 0.000 2.351 111 K HA 0.252 4.573 4.320 0.000 0.000 0.287 111 K C -0.094 176.210 176.600 -0.494 0.000 1.068 111 K CA 0.797 56.934 56.287 -0.251 0.000 0.998 111 K CB -0.620 31.730 32.500 -0.248 0.000 0.968 111 K HN 0.483 nan 8.250 nan 0.000 0.464 112 F N 2.136 122.081 119.950 -0.009 0.000 3.227 112 F HA -0.114 4.413 4.527 0.000 0.000 0.400 112 F C 1.035 176.829 175.800 -0.010 0.000 1.114 112 F CA -0.455 57.538 58.000 -0.012 0.000 0.849 112 F CB -0.155 38.837 39.000 -0.014 0.000 1.654 112 F HN 0.263 nan 8.300 nan 0.000 0.501 113 M N 0.870 120.575 119.600 0.176 0.000 2.492 113 M HA -0.396 4.084 4.480 0.000 0.000 0.253 113 M C 1.766 178.110 176.300 0.075 0.000 1.038 113 M CA 2.166 57.525 55.300 0.098 0.000 1.046 113 M CB -1.847 30.786 32.600 0.055 0.000 1.330 113 M HN 0.104 nan 8.290 nan 0.000 0.440 114 K N 0.174 120.615 120.400 0.068 0.000 2.163 114 K HA -0.120 4.200 4.320 0.000 0.000 0.210 114 K C 1.906 178.531 176.600 0.042 0.000 1.048 114 K CA 1.768 58.085 56.287 0.050 0.000 0.928 114 K CB -0.788 31.742 32.500 0.049 0.000 0.716 114 K HN 0.495 nan 8.250 nan 0.000 0.459 115 I N 0.129 120.729 120.570 0.050 0.000 2.277 115 I HA -0.122 4.048 4.170 0.000 0.000 0.243 115 I C 1.418 177.531 176.117 -0.007 0.000 1.094 115 I CA 0.571 61.875 61.300 0.007 0.000 1.393 115 I CB -0.163 37.823 38.000 -0.023 0.000 1.078 115 I HN 0.112 nan 8.210 nan 0.000 0.417 116 I N -2.441 118.133 120.570 0.008 0.000 3.752 116 I HA 0.166 4.336 4.170 0.000 0.000 0.313 116 I C 1.220 177.346 176.117 0.015 0.000 1.304 116 I CA 0.723 62.025 61.300 0.004 0.000 1.171 116 I CB -0.417 37.586 38.000 0.004 0.000 1.038 116 I HN -0.104 nan 8.210 nan 0.000 0.427 117 S N 0.218 115.929 115.700 0.018 0.000 2.539 117 S HA 0.382 4.852 4.470 0.000 0.000 0.226 117 S C 1.331 175.942 174.600 0.019 0.000 1.054 117 S CA -0.027 58.185 58.200 0.020 0.000 0.910 117 S CB 0.105 63.319 63.200 0.023 0.000 0.818 117 S HN 0.458 nan 8.310 nan 0.000 0.490 118 L N 1.353 122.585 121.223 0.016 0.000 2.700 118 L HA 0.530 4.871 4.340 0.000 0.000 0.234 118 L C 0.320 177.201 176.870 0.017 0.000 1.156 118 L CA -0.223 54.628 54.840 0.019 0.000 0.946 118 L CB 0.077 42.145 42.059 0.015 0.000 1.216 118 L HN 0.166 nan 8.230 nan 0.000 0.493 119 A N 0.644 123.470 122.820 0.010 0.000 2.539 119 A HA 0.898 5.218 4.320 0.000 0.000 0.296 119 A C -2.648 174.949 177.584 0.021 0.000 1.073 119 A CA -0.744 51.298 52.037 0.009 0.000 0.700 119 A CB 1.967 20.947 19.000 -0.033 0.000 1.296 119 A HN -0.093 nan 8.150 nan 0.000 0.405 120 P HA 0.733 nan 4.420 nan 0.000 0.332 120 P C -0.401 176.922 177.300 0.039 0.000 1.256 120 P CA -0.295 62.826 63.100 0.035 0.000 0.819 120 P CB 1.357 33.084 31.700 0.044 0.000 1.377 121 E N 0.000 120.221 120.200 0.036 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.421 56.400 0.035 0.000 0.976 121 E CB 0.000 29.728 29.700 0.047 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440