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 3ktm_1_B DATA FIRST_RESID 26 DATA SEQUENCE AGLLAEPQIA MFcGRLNMHM NVQNGKWDSD PSGTKTcIDT KEGILQYcQE DATA SEQUENCE VYPELQITNV VEANQPVTIQ NWcKRGRKQc KTHPHFVIPY RcLVGEFVSD DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPLAIEGRK LAA 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.568 177.584 -0.026 0.000 1.274 26 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 26 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 27 G N 0.674 109.460 108.800 -0.025 0.000 2.985 27 G HA2 0.506 4.468 3.960 0.002 0.000 0.282 27 G HA3 0.506 4.468 3.960 0.002 0.000 0.282 27 G C -0.076 174.806 174.900 -0.030 0.000 0.791 27 G CA 0.131 45.216 45.100 -0.026 0.000 1.934 27 G HN 0.596 nan 8.290 nan 0.000 0.563 28 L N 0.451 121.653 121.223 -0.035 0.000 2.431 28 L HA 0.554 4.895 4.340 0.002 0.000 0.260 28 L C 0.432 177.273 176.870 -0.048 0.000 1.098 28 L CA -0.917 53.897 54.840 -0.042 0.000 0.800 28 L CB 1.304 43.336 42.059 -0.046 0.000 1.210 28 L HN 0.172 nan 8.230 nan 0.000 0.465 29 L N 0.685 121.875 121.223 -0.056 0.000 2.334 29 L HA 0.648 4.989 4.340 0.002 0.000 0.270 29 L C 0.186 177.006 176.870 -0.083 0.000 1.018 29 L CA -0.878 53.923 54.840 -0.064 0.000 0.811 29 L CB 1.467 43.488 42.059 -0.063 0.000 1.271 29 L HN 0.640 nan 8.230 nan 0.000 0.443 30 A N 0.863 123.626 122.820 -0.095 0.000 2.425 30 A HA 0.151 4.472 4.320 0.002 0.000 0.249 30 A C 0.116 177.616 177.584 -0.141 0.000 1.084 30 A CA -0.246 51.718 52.037 -0.121 0.000 0.781 30 A CB 0.157 19.066 19.000 -0.152 0.000 1.019 30 A HN 0.799 nan 8.150 nan 0.000 0.490 31 E N 3.417 123.533 120.200 -0.140 0.000 2.480 31 E HA 0.094 4.445 4.350 0.002 0.000 0.258 31 E C -2.016 174.471 176.600 -0.189 0.000 0.984 31 E CA -1.298 55.011 56.400 -0.151 0.000 0.930 31 E CB 0.422 30.051 29.700 -0.118 0.000 0.936 31 E HN 0.438 nan 8.360 nan 0.000 0.466 32 P HA -0.043 nan 4.420 nan 0.000 0.271 32 P C -1.314 175.894 177.300 -0.153 0.000 1.216 32 P CA 0.356 63.175 63.100 -0.468 0.000 0.771 32 P CB 0.635 31.674 31.700 -1.102 0.000 0.864 33 Q N 1.806 121.678 119.800 0.121 0.000 2.647 33 Q HA 0.629 4.970 4.340 0.002 0.000 0.283 33 Q C -1.251 175.080 176.000 0.553 0.000 0.943 33 Q CA -1.094 54.891 55.803 0.304 0.000 0.813 33 Q CB 1.029 29.907 28.738 0.234 0.000 1.477 33 Q HN 0.373 nan 8.270 nan 0.000 0.393 34 I N -1.678 119.234 120.570 0.570 0.000 2.740 34 I HA 0.977 5.148 4.170 0.002 0.000 0.303 34 I C -1.185 175.239 176.117 0.512 0.000 1.044 34 I CA -0.804 60.858 61.300 0.604 0.000 1.064 34 I CB 2.299 40.643 38.000 0.574 0.000 1.249 34 I HN 0.807 nan 8.210 nan 0.000 0.433 35 A N 6.454 129.487 122.820 0.356 0.000 2.393 35 A HA 0.917 5.239 4.320 0.002 0.000 0.306 35 A C -0.718 177.080 177.584 0.357 0.000 1.050 35 A CA -0.716 51.451 52.037 0.216 0.000 0.724 35 A CB 1.278 20.126 19.000 -0.253 0.000 1.248 35 A HN 0.808 nan 8.150 nan 0.000 0.424 36 M N 1.309 121.164 119.600 0.424 0.000 2.602 36 M HA 0.644 5.126 4.480 0.002 0.000 0.312 36 M C -1.361 175.133 176.300 0.323 0.000 1.181 36 M CA -0.318 55.227 55.300 0.408 0.000 0.910 36 M CB 2.250 34.954 32.600 0.173 0.000 1.723 36 M HN 0.688 nan 8.290 nan 0.000 0.459 37 F N 1.577 121.517 119.950 -0.016 0.000 3.358 37 F HA 0.368 4.895 4.527 0.002 0.000 0.396 37 F C -0.715 174.969 175.800 -0.194 0.000 1.225 37 F CA -0.771 57.015 58.000 -0.357 0.000 1.280 37 F CB 0.598 38.926 39.000 -1.120 0.000 2.012 37 F HN 0.618 nan 8.300 nan 0.000 0.685 38 c N 3.305 121.710 118.600 -0.324 0.000 2.275 38 c HA 0.339 4.910 4.570 0.002 0.000 0.391 38 c C 1.648 175.669 174.090 -0.115 0.000 1.503 38 c CA 1.818 58.028 56.329 -0.198 0.000 1.502 38 c CB -0.592 41.774 42.510 -0.242 0.000 2.529 38 c HN 1.337 nan 8.230 nan 0.000 0.588 39 G N 2.731 111.539 108.800 0.014 0.000 2.176 39 G HA2 -0.142 3.820 3.960 0.002 0.000 0.232 39 G HA3 -0.142 3.820 3.960 0.002 0.000 0.232 39 G C -0.093 174.908 174.900 0.169 0.000 0.986 39 G CA 0.140 45.287 45.100 0.079 0.000 0.643 39 G HN 0.659 nan 8.290 nan 0.000 0.522 40 R N -0.857 119.777 120.500 0.224 0.000 2.855 40 R HA 0.692 5.033 4.340 0.002 0.000 0.266 40 R C -0.018 176.454 176.300 0.286 0.000 1.034 40 R CA -1.013 55.262 56.100 0.292 0.000 0.944 40 R CB 0.383 30.936 30.300 0.420 0.000 1.219 40 R HN 0.172 nan 8.270 nan 0.000 0.474 41 L N 2.097 123.492 121.223 0.286 0.000 2.371 41 L HA 0.246 4.587 4.340 0.002 0.000 0.272 41 L C 0.684 177.715 176.870 0.268 0.000 1.124 41 L CA -0.542 54.423 54.840 0.209 0.000 0.816 41 L CB 0.351 42.502 42.059 0.153 0.000 1.129 41 L HN 0.318 nan 8.230 nan 0.000 0.448 42 N N 2.864 121.663 118.700 0.166 0.000 2.305 42 N HA 0.122 4.864 4.740 0.002 0.000 0.232 42 N C -0.384 175.219 175.510 0.155 0.000 1.274 42 N CA 0.402 53.553 53.050 0.170 0.000 0.870 42 N CB 0.595 39.048 38.487 -0.056 0.000 1.105 42 N HN 0.417 nan 8.380 nan 0.000 0.436 43 M N 1.179 120.827 119.600 0.081 0.000 2.602 43 M HA 0.280 4.761 4.480 0.002 0.000 0.312 43 M C -0.050 176.459 176.300 0.349 0.000 1.181 43 M CA -0.518 54.770 55.300 -0.020 0.000 0.910 43 M CB 2.064 34.308 32.600 -0.594 0.000 1.723 43 M HN 0.641 nan 8.290 nan 0.000 0.459 44 H N 0.832 120.126 119.070 0.374 0.000 2.961 44 H HA 0.525 5.083 4.556 0.004 0.000 0.371 44 H C -1.824 173.712 175.328 0.346 0.000 1.190 44 H CA -1.023 55.275 56.048 0.416 0.000 1.138 44 H CB 1.569 31.393 29.762 0.102 0.000 1.816 44 H HN 0.642 nan 8.280 nan 0.000 0.551 45 M N 2.621 122.298 119.600 0.128 0.000 2.200 45 M HA 0.149 4.631 4.480 0.002 0.000 0.355 45 M C -0.052 176.230 176.300 -0.030 0.000 1.283 45 M CA -0.056 55.055 55.300 -0.315 0.000 1.124 45 M CB 0.184 32.496 32.600 -0.481 0.000 1.625 45 M HN 0.640 nan 8.290 nan 0.000 0.463 46 N N 4.994 123.590 118.700 -0.174 0.000 2.448 46 N HA 0.045 4.786 4.740 0.002 0.000 0.250 46 N C 0.928 176.423 175.510 -0.024 0.000 1.136 46 N CA 0.002 53.031 53.050 -0.035 0.000 0.953 46 N CB 0.519 38.954 38.487 -0.087 0.000 1.251 46 N HN 0.770 nan 8.380 nan 0.000 0.502 47 V N 2.039 121.997 119.914 0.073 0.000 2.794 47 V HA -0.258 3.863 4.120 0.002 0.000 0.260 47 V C 1.607 177.685 176.094 -0.027 0.000 1.103 47 V CA 1.484 63.783 62.300 -0.002 0.000 1.125 47 V CB -0.561 31.270 31.823 0.014 0.000 0.702 47 V HN 0.597 nan 8.190 nan 0.000 0.494 48 Q N 2.061 121.855 119.800 -0.011 0.000 2.204 48 Q HA 0.016 4.357 4.340 0.002 0.000 0.198 48 Q C 1.696 177.674 176.000 -0.038 0.000 0.946 48 Q CA 1.490 57.281 55.803 -0.020 0.000 0.859 48 Q CB -0.207 28.529 28.738 -0.004 0.000 0.946 48 Q HN 0.928 nan 8.270 nan 0.000 0.474 49 N N -1.383 117.286 118.700 -0.051 0.000 2.171 49 N HA 0.176 4.917 4.740 0.002 0.000 0.212 49 N C 0.919 176.376 175.510 -0.088 0.000 1.184 49 N CA 0.533 53.548 53.050 -0.059 0.000 0.888 49 N CB 1.033 39.491 38.487 -0.048 0.000 1.038 49 N HN 0.199 nan 8.380 nan 0.000 0.517 50 G N -0.138 108.587 108.800 -0.124 0.000 2.212 50 G HA2 -0.357 3.604 3.960 0.002 0.000 0.266 50 G HA3 -0.357 3.604 3.960 0.002 0.000 0.266 50 G C -0.152 174.593 174.900 -0.258 0.000 0.978 50 G CA 0.730 45.721 45.100 -0.182 0.000 0.632 50 G HN 0.499 nan 8.290 nan 0.000 0.537 51 K N -0.845 119.431 120.400 -0.208 0.000 2.090 51 K HA 0.517 4.839 4.320 0.002 0.000 0.249 51 K C -0.208 176.232 176.600 -0.266 0.000 0.995 51 K CA -0.882 55.288 56.287 -0.196 0.000 0.914 51 K CB 0.905 33.359 32.500 -0.076 0.000 1.057 51 K HN 0.185 nan 8.250 nan 0.000 0.462 52 W N 1.040 122.259 121.300 -0.134 0.000 2.251 52 W HA 0.177 4.837 4.660 0.001 0.000 0.329 52 W C -0.111 176.246 176.519 -0.271 0.000 1.234 52 W CA 0.006 57.221 57.345 -0.216 0.000 1.228 52 W CB 0.749 30.068 29.460 -0.235 0.000 1.135 52 W HN 0.388 nan 8.180 nan 0.000 0.576 53 D N 0.405 120.723 120.400 -0.137 0.000 2.490 53 D HA 0.293 4.934 4.640 0.002 0.000 0.232 53 D C -0.558 175.643 176.300 -0.165 0.000 1.053 53 D CA -0.706 53.174 54.000 -0.201 0.000 0.914 53 D CB 2.065 42.690 40.800 -0.291 0.000 1.431 53 D HN 0.132 nan 8.370 nan 0.000 0.483 54 S N -0.394 115.274 115.700 -0.054 0.000 2.661 54 S HA 0.150 4.622 4.470 0.002 0.000 0.265 54 S C -0.401 174.298 174.600 0.165 0.000 1.225 54 S CA -0.489 57.721 58.200 0.017 0.000 0.986 54 S CB 0.737 63.943 63.200 0.009 0.000 1.008 54 S HN 0.407 nan 8.310 nan 0.000 0.565 55 D N 1.106 121.618 120.400 0.188 0.000 2.450 55 D HA 0.199 4.840 4.640 0.002 0.000 0.247 55 D C -1.654 174.733 176.300 0.145 0.000 1.162 55 D CA -1.165 52.973 54.000 0.230 0.000 0.879 55 D CB 1.054 41.981 40.800 0.212 0.000 1.163 55 D HN 0.138 nan 8.370 nan 0.000 0.472 56 P HA -0.172 nan 4.420 nan 0.000 0.216 56 P C 1.018 178.343 177.300 0.041 0.000 1.153 56 P CA 1.345 64.473 63.100 0.047 0.000 0.858 56 P CB 0.082 31.762 31.700 -0.034 0.000 0.789 57 S N -1.849 113.881 115.700 0.050 0.000 2.558 57 S HA 0.195 4.666 4.470 0.002 0.000 0.217 57 S C 1.584 176.215 174.600 0.053 0.000 0.975 57 S CA 0.448 58.674 58.200 0.045 0.000 0.912 57 S CB -1.349 61.879 63.200 0.047 0.000 0.776 57 S HN 0.283 nan 8.310 nan 0.000 0.526 58 G N 1.148 109.989 108.800 0.068 0.000 2.249 58 G HA2 -0.293 3.668 3.960 0.002 0.000 0.273 58 G HA3 -0.293 3.668 3.960 0.002 0.000 0.273 58 G C 0.572 175.509 174.900 0.062 0.000 1.036 58 G CA 1.132 46.272 45.100 0.066 0.000 0.824 58 G HN 1.365 nan 8.290 nan 0.000 0.504 59 T N -4.572 110.022 114.554 0.066 0.000 3.074 59 T HA 0.309 4.660 4.350 0.002 0.000 0.258 59 T C 0.702 175.427 174.700 0.043 0.000 0.891 59 T CA 0.265 62.396 62.100 0.052 0.000 0.867 59 T CB 0.528 69.421 68.868 0.042 0.000 1.261 59 T HN 0.188 nan 8.240 nan 0.000 0.537 60 K N 2.646 123.077 120.400 0.051 0.000 2.368 60 K HA 0.524 4.845 4.320 0.002 0.000 0.282 60 K C -0.056 176.510 176.600 -0.057 0.000 1.035 60 K CA 0.206 56.485 56.287 -0.013 0.000 0.973 60 K CB 1.305 33.808 32.500 0.006 0.000 0.957 60 K HN 0.359 nan 8.250 nan 0.000 0.474 61 T N 0.105 114.611 114.554 -0.081 0.000 2.858 61 T HA 0.217 4.569 4.350 0.002 0.000 0.285 61 T C -0.192 174.450 174.700 -0.097 0.000 1.052 61 T CA -0.735 61.339 62.100 -0.044 0.000 1.009 61 T CB 0.586 69.456 68.868 0.004 0.000 1.241 61 T HN 0.804 nan 8.240 nan 0.000 0.542 62 c N 2.841 121.416 118.600 -0.041 0.000 2.275 62 c HA 0.265 4.836 4.570 0.002 0.000 0.391 62 c C 0.552 174.588 174.090 -0.091 0.000 1.503 62 c CA -0.849 55.445 56.329 -0.059 0.000 1.502 62 c CB -2.338 40.143 42.510 -0.048 0.000 2.529 62 c HN 0.638 nan 8.230 nan 0.000 0.588 63 I N 4.816 125.320 120.570 -0.110 0.000 2.577 63 I HA 0.379 4.550 4.170 0.002 0.000 0.305 63 I C 0.887 176.956 176.117 -0.080 0.000 0.986 63 I CA -0.098 61.140 61.300 -0.103 0.000 1.189 63 I CB 1.474 39.397 38.000 -0.127 0.000 1.355 63 I HN 0.840 nan 8.210 nan 0.000 0.476 64 D N 2.325 122.689 120.400 -0.059 0.000 2.571 64 D HA 0.080 4.721 4.640 0.002 0.000 0.239 64 D C -0.397 175.886 176.300 -0.028 0.000 1.267 64 D CA -0.038 53.938 54.000 -0.040 0.000 0.823 64 D CB 0.638 41.419 40.800 -0.030 0.000 1.056 64 D HN 0.630 nan 8.370 nan 0.000 0.494 65 T N -2.761 111.769 114.554 -0.041 0.000 2.923 65 T HA 0.292 4.643 4.350 0.002 0.000 0.311 65 T C 0.813 175.491 174.700 -0.037 0.000 1.183 65 T CA -0.805 61.282 62.100 -0.021 0.000 1.020 65 T CB 2.735 71.596 68.868 -0.011 0.000 1.165 65 T HN -0.334 nan 8.240 nan 0.000 0.482 66 K N 1.399 121.796 120.400 -0.005 0.000 2.002 66 K HA -0.083 4.238 4.320 0.002 0.000 0.209 66 K C 1.917 178.518 176.600 0.002 0.000 1.048 66 K CA 1.657 57.947 56.287 0.005 0.000 0.930 66 K CB -0.564 31.971 32.500 0.058 0.000 0.714 66 K HN 0.747 nan 8.250 nan 0.000 0.438 67 E N 0.088 120.294 120.200 0.010 0.000 2.114 67 E HA -0.167 4.184 4.350 0.002 0.000 0.199 67 E C 2.059 178.670 176.600 0.018 0.000 1.008 67 E CA 1.645 58.054 56.400 0.014 0.000 0.810 67 E CB -0.685 29.022 29.700 0.010 0.000 0.739 67 E HN 0.529 nan 8.360 nan 0.000 0.456 68 G N 0.216 109.019 108.800 0.005 0.000 2.421 68 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 68 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 68 G C 1.582 176.499 174.900 0.029 0.000 1.143 68 G CA 0.612 45.719 45.100 0.013 0.000 0.784 68 G HN 0.192 nan 8.290 nan 0.000 0.541 69 I N 0.078 120.634 120.570 -0.023 0.000 2.252 69 I HA -0.072 4.099 4.170 0.002 0.000 0.245 69 I C 2.538 178.703 176.117 0.081 0.000 1.102 69 I CA 0.367 61.650 61.300 -0.028 0.000 1.385 69 I CB -0.231 37.599 38.000 -0.283 0.000 1.064 69 I HN 0.152 nan 8.210 nan 0.000 0.414 70 L N 1.129 122.389 121.223 0.062 0.000 1.989 70 L HA -0.249 4.092 4.340 0.002 0.000 0.211 70 L C 2.494 179.415 176.870 0.085 0.000 1.071 70 L CA 1.944 56.834 54.840 0.084 0.000 0.749 70 L CB -0.945 41.153 42.059 0.065 0.000 0.890 70 L HN 0.247 nan 8.230 nan 0.000 0.431 71 Q N -1.948 117.899 119.800 0.077 0.000 2.124 71 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 71 Q C 2.151 178.204 176.000 0.089 0.000 0.977 71 Q CA 1.938 57.783 55.803 0.071 0.000 0.850 71 Q CB -0.464 28.312 28.738 0.064 0.000 0.901 71 Q HN 0.623 nan 8.270 nan 0.000 0.429 72 Y N 0.352 120.658 120.300 0.011 0.000 2.242 72 Y HA -0.225 4.325 4.550 0.001 0.000 0.291 72 Y C 2.168 178.081 175.900 0.022 0.000 1.137 72 Y CA 0.526 58.630 58.100 0.006 0.000 1.181 72 Y CB -0.427 38.038 38.460 0.008 0.000 0.989 72 Y HN 0.125 nan 8.280 nan 0.000 0.527 73 c N 0.302 118.904 118.600 0.004 0.000 2.432 73 c HA -0.229 4.343 4.570 0.002 0.000 0.277 73 c C 2.668 176.773 174.090 0.025 0.000 1.249 73 c CA 1.600 57.965 56.329 0.059 0.000 1.725 73 c CB -1.084 41.533 42.510 0.178 0.000 2.028 73 c HN 0.612 nan 8.230 nan 0.000 0.477 74 Q N 0.288 120.097 119.800 0.014 0.000 2.135 74 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 74 Q C 2.063 178.018 176.000 -0.074 0.000 0.981 74 Q CA 1.657 57.464 55.803 0.006 0.000 0.856 74 Q CB -0.201 28.544 28.738 0.013 0.000 0.902 74 Q HN 0.716 nan 8.270 nan 0.000 0.425 75 E N -0.034 120.071 120.200 -0.157 0.000 2.077 75 E HA -0.161 4.190 4.350 0.002 0.000 0.193 75 E C 2.003 178.400 176.600 -0.338 0.000 0.989 75 E CA 1.732 58.005 56.400 -0.211 0.000 0.800 75 E CB -0.025 29.553 29.700 -0.204 0.000 0.746 75 E HN 0.367 nan 8.360 nan 0.000 0.452 76 V N -2.269 117.301 119.914 -0.573 0.000 3.506 76 V HA 0.006 4.127 4.120 0.002 0.000 0.263 76 V C 0.328 175.918 176.094 -0.840 0.000 1.203 76 V CA 0.514 62.317 62.300 -0.828 0.000 1.133 76 V CB -0.449 30.599 31.823 -1.291 0.000 0.802 76 V HN 0.115 nan 8.190 nan 0.000 0.459 77 Y N 1.664 121.833 120.300 -0.219 0.000 2.480 77 Y HA 0.471 5.021 4.550 0.001 0.000 0.356 77 Y C -1.512 174.334 175.900 -0.091 0.000 0.922 77 Y CA -2.970 55.054 58.100 -0.126 0.000 1.146 77 Y CB 0.686 39.093 38.460 -0.089 0.000 1.185 77 Y HN 0.135 nan 8.280 nan 0.000 0.624 78 P HA -0.196 nan 4.420 nan 0.000 0.219 78 P C 0.517 177.828 177.300 0.018 0.000 1.146 78 P CA 1.569 64.665 63.100 -0.007 0.000 0.808 78 P CB 0.546 32.224 31.700 -0.037 0.000 0.779 79 E N -0.752 119.468 120.200 0.034 0.000 2.476 79 E HA 0.146 4.497 4.350 0.002 0.000 0.191 79 E C 0.476 177.093 176.600 0.028 0.000 1.064 79 E CA -0.065 56.351 56.400 0.027 0.000 0.866 79 E CB -0.048 29.668 29.700 0.026 0.000 0.952 79 E HN 0.345 nan 8.360 nan 0.000 0.492 80 L N 0.597 121.845 121.223 0.042 0.000 2.354 80 L HA 0.307 4.648 4.340 0.002 0.000 0.269 80 L C 0.074 176.956 176.870 0.019 0.000 1.005 80 L CA -0.759 54.090 54.840 0.016 0.000 0.819 80 L CB 1.955 44.008 42.059 -0.011 0.000 1.311 80 L HN -0.123 nan 8.230 nan 0.000 0.423 81 Q N 3.306 123.110 119.800 0.008 0.000 2.566 81 Q HA 0.251 4.592 4.340 0.002 0.000 0.221 81 Q C -0.763 175.250 176.000 0.021 0.000 1.195 81 Q CA -0.676 55.136 55.803 0.015 0.000 0.967 81 Q CB 0.417 29.163 28.738 0.013 0.000 1.337 81 Q HN 0.393 nan 8.270 nan 0.000 0.553 82 I N 3.790 124.379 120.570 0.032 0.000 2.505 82 I HA -0.019 4.153 4.170 0.002 0.000 0.287 82 I C 1.423 177.572 176.117 0.053 0.000 1.104 82 I CA 0.510 61.837 61.300 0.044 0.000 1.387 82 I CB 0.382 38.420 38.000 0.063 0.000 1.404 82 I HN 0.521 nan 8.210 nan 0.000 0.528 83 T N 1.498 116.092 114.554 0.067 0.000 3.084 83 T HA 0.260 4.612 4.350 0.002 0.000 0.270 83 T C 0.542 175.291 174.700 0.081 0.000 1.008 83 T CA -0.341 61.799 62.100 0.068 0.000 0.900 83 T CB 0.236 69.147 68.868 0.072 0.000 1.084 83 T HN 0.584 nan 8.240 nan 0.000 0.538 84 N N 0.044 118.808 118.700 0.106 0.000 4.016 84 N HA 0.332 5.073 4.740 0.002 0.000 0.227 84 N C -2.088 173.527 175.510 0.175 0.000 1.337 84 N CA 0.010 53.135 53.050 0.125 0.000 0.817 84 N CB 1.586 40.156 38.487 0.139 0.000 1.469 84 N HN 0.336 nan 8.380 nan 0.000 0.448 85 V N -1.922 118.121 119.914 0.215 0.000 3.114 85 V HA 0.964 5.085 4.120 0.002 0.000 0.308 85 V C -0.971 175.336 176.094 0.355 0.000 1.168 85 V CA -0.683 61.786 62.300 0.282 0.000 1.015 85 V CB 1.647 33.647 31.823 0.295 0.000 1.050 85 V HN 0.488 nan 8.190 nan 0.000 0.433 86 V N 0.949 121.045 119.914 0.304 0.000 3.023 86 V HA 0.561 4.682 4.120 0.002 0.000 0.294 86 V C -0.746 175.230 176.094 -0.197 0.000 1.324 86 V CA -0.281 62.100 62.300 0.135 0.000 0.979 86 V CB 2.262 34.148 31.823 0.106 0.000 1.093 86 V HN 1.188 nan 8.190 nan 0.000 0.434 87 E N 3.378 123.233 120.200 -0.575 0.000 2.413 87 E HA 0.520 4.871 4.350 0.002 0.000 0.263 87 E C 0.471 176.746 176.600 -0.542 0.000 1.015 87 E CA 0.841 56.769 56.400 -0.788 0.000 0.916 87 E CB 0.971 30.244 29.700 -0.711 0.000 0.947 87 E HN 1.007 nan 8.360 nan 0.000 0.440 88 A N 2.787 125.409 122.820 -0.330 0.000 2.296 88 A HA 0.133 4.455 4.320 0.002 0.000 0.264 88 A C 0.713 178.199 177.584 -0.162 0.000 1.097 88 A CA -0.421 51.502 52.037 -0.189 0.000 0.811 88 A CB 0.315 19.267 19.000 -0.081 0.000 1.072 88 A HN 0.641 nan 8.150 nan 0.000 0.495 89 N N -0.464 118.150 118.700 -0.143 0.000 2.250 89 N HA -0.001 4.740 4.740 0.002 0.000 0.181 89 N C -0.058 175.433 175.510 -0.031 0.000 1.017 89 N CA 0.962 53.952 53.050 -0.099 0.000 0.866 89 N CB -0.015 38.324 38.487 -0.246 0.000 0.985 89 N HN 0.597 nan 8.380 nan 0.000 0.429 90 Q N 0.331 120.101 119.800 -0.051 0.000 2.377 90 Q HA 0.448 4.789 4.340 0.002 0.000 0.271 90 Q C -2.377 173.550 176.000 -0.120 0.000 1.077 90 Q CA -1.977 53.796 55.803 -0.050 0.000 0.820 90 Q CB 1.798 30.528 28.738 -0.013 0.000 1.347 90 Q HN 0.117 nan 8.270 nan 0.000 0.444 91 P HA 0.166 nan 4.420 nan 0.000 0.270 91 P C -0.630 176.365 177.300 -0.508 0.000 1.223 91 P CA -0.213 62.565 63.100 -0.536 0.000 0.785 91 P CB 1.027 32.077 31.700 -1.084 0.000 0.923 92 V N 0.759 120.469 119.914 -0.341 0.000 3.040 92 V HA 0.411 4.532 4.120 0.002 0.000 0.312 92 V C -0.625 175.584 176.094 0.191 0.000 1.115 92 V CA -0.530 61.784 62.300 0.023 0.000 0.998 92 V CB 2.410 34.343 31.823 0.184 0.000 1.042 92 V HN 0.578 nan 8.190 nan 0.000 0.433 93 T N 6.942 121.730 114.554 0.389 0.000 2.728 93 T HA 0.564 4.916 4.350 0.002 0.000 0.296 93 T C -0.237 174.587 174.700 0.207 0.000 0.940 93 T CA 0.181 62.515 62.100 0.390 0.000 1.013 93 T CB 0.036 69.090 68.868 0.309 0.000 0.912 93 T HN 0.478 nan 8.240 nan 0.000 0.484 94 I N 3.617 124.293 120.570 0.177 0.000 2.382 94 I HA 0.282 4.453 4.170 0.002 0.000 0.286 94 I C 0.372 176.560 176.117 0.118 0.000 1.002 94 I CA -0.823 60.474 61.300 -0.004 0.000 1.135 94 I CB 1.706 39.508 38.000 -0.329 0.000 1.288 94 I HN 0.444 nan 8.210 nan 0.000 0.448 95 Q N 4.918 124.719 119.800 0.002 0.000 2.260 95 Q HA 0.284 4.625 4.340 0.002 0.000 0.242 95 Q C -0.298 175.661 176.000 -0.068 0.000 0.932 95 Q CA -0.610 55.193 55.803 -0.001 0.000 0.891 95 Q CB 0.745 29.485 28.738 0.002 0.000 1.222 95 Q HN 0.472 nan 8.270 nan 0.000 0.453 96 N N 1.344 120.034 118.700 -0.018 0.000 2.586 96 N HA -0.198 4.543 4.740 0.002 0.000 0.282 96 N C -1.610 173.883 175.510 -0.029 0.000 1.171 96 N CA 0.753 53.789 53.050 -0.023 0.000 0.733 96 N CB -0.649 37.809 38.487 -0.048 0.000 0.910 96 N HN 0.423 nan 8.380 nan 0.000 0.548 97 W N 0.483 121.675 121.300 -0.181 0.000 2.141 97 W HA 0.414 5.074 4.660 0.001 0.000 0.354 97 W C 0.915 177.402 176.519 -0.054 0.000 1.297 97 W CA -0.255 57.019 57.345 -0.117 0.000 1.380 97 W CB 0.675 30.041 29.460 -0.156 0.000 1.168 97 W HN 0.248 nan 8.180 nan 0.000 0.639 98 c N 0.777 119.509 118.600 0.219 0.000 2.667 98 c HA 0.561 5.132 4.570 0.002 0.000 0.323 98 c C 0.003 174.188 174.090 0.157 0.000 1.214 98 c CA -1.324 55.089 56.329 0.139 0.000 1.721 98 c CB 1.329 43.892 42.510 0.087 0.000 2.275 98 c HN 0.494 nan 8.230 nan 0.000 0.491 99 K N 0.589 121.057 120.400 0.113 0.000 2.095 99 K HA 0.431 4.752 4.320 0.002 0.000 0.252 99 K C 0.186 176.836 176.600 0.083 0.000 0.977 99 K CA -0.564 55.785 56.287 0.102 0.000 0.900 99 K CB 0.696 33.244 32.500 0.080 0.000 1.060 99 K HN 0.595 nan 8.250 nan 0.000 0.449 100 R N 0.393 120.938 120.500 0.075 0.000 2.538 100 R HA -0.184 4.157 4.340 0.002 0.000 0.273 100 R C 0.640 176.971 176.300 0.051 0.000 0.967 100 R CA 1.855 57.991 56.100 0.060 0.000 1.101 100 R CB -0.296 30.034 30.300 0.049 0.000 0.908 100 R HN 0.932 nan 8.270 nan 0.000 0.411 101 G N 3.306 112.134 108.800 0.048 0.000 2.225 101 G HA2 -0.345 3.616 3.960 0.002 0.000 0.254 101 G HA3 -0.345 3.616 3.960 0.002 0.000 0.254 101 G C 0.239 175.162 174.900 0.039 0.000 0.988 101 G CA 0.252 45.375 45.100 0.039 0.000 0.625 101 G HN 0.786 nan 8.290 nan 0.000 0.527 102 R N -0.707 119.820 120.500 0.046 0.000 3.516 102 R HA -0.219 4.123 4.340 0.002 0.000 0.271 102 R C 1.523 177.843 176.300 0.032 0.000 1.098 102 R CA 1.712 57.837 56.100 0.042 0.000 0.732 102 R CB -1.472 28.851 30.300 0.039 0.000 1.152 102 R HN 0.696 nan 8.270 nan 0.000 0.455 103 K N 0.844 121.264 120.400 0.032 0.000 2.242 103 K HA 0.011 4.332 4.320 0.002 0.000 0.200 103 K C 0.185 176.799 176.600 0.024 0.000 1.050 103 K CA 0.764 57.066 56.287 0.025 0.000 0.981 103 K CB 0.406 32.920 32.500 0.025 0.000 0.795 103 K HN 0.258 nan 8.250 nan 0.000 0.477 104 Q N 0.076 119.895 119.800 0.031 0.000 2.363 104 Q HA 0.260 4.601 4.340 0.002 0.000 0.265 104 Q C -1.015 175.006 176.000 0.036 0.000 1.032 104 Q CA -0.652 55.169 55.803 0.029 0.000 0.746 104 Q CB 1.947 30.704 28.738 0.033 0.000 1.237 104 Q HN 0.206 nan 8.270 nan 0.000 0.475 105 c N 2.202 120.816 118.600 0.024 0.000 3.115 105 c HA 0.220 4.791 4.570 0.002 0.000 0.277 105 c C 0.219 174.312 174.090 0.005 0.000 1.460 105 c CA -0.456 55.888 56.329 0.025 0.000 1.789 105 c CB -0.287 42.231 42.510 0.014 0.000 2.674 105 c HN 0.588 nan 8.230 nan 0.000 0.582 106 K N 1.791 122.187 120.400 -0.006 0.000 2.267 106 K HA 0.503 4.824 4.320 0.002 0.000 0.282 106 K C -0.035 176.531 176.600 -0.056 0.000 1.078 106 K CA 0.500 56.765 56.287 -0.037 0.000 0.903 106 K CB 1.141 33.616 32.500 -0.041 0.000 1.111 106 K HN 0.212 nan 8.250 nan 0.000 0.475 107 T N 1.220 115.724 114.554 -0.083 0.000 2.787 107 T HA 0.237 4.589 4.350 0.002 0.000 0.297 107 T C -1.377 173.197 174.700 -0.210 0.000 1.221 107 T CA -0.877 61.153 62.100 -0.118 0.000 1.006 107 T CB 0.598 69.441 68.868 -0.041 0.000 1.328 107 T HN 0.566 nan 8.240 nan 0.000 0.509 108 H N 2.463 121.438 119.070 -0.160 0.000 2.722 108 H HA 0.322 4.879 4.556 0.002 0.000 0.328 108 H C -1.877 173.237 175.328 -0.357 0.000 1.067 108 H CA -0.948 55.001 56.048 -0.164 0.000 1.447 108 H CB 0.377 30.096 29.762 -0.070 0.000 1.469 108 H HN 0.285 nan 8.280 nan 0.000 0.544 109 P HA -0.033 nan 4.420 nan 0.000 0.269 109 P C -0.659 176.595 177.300 -0.077 0.000 1.211 109 P CA 0.421 63.480 63.100 -0.069 0.000 0.781 109 P CB 1.073 32.799 31.700 0.043 0.000 0.877 110 H N -0.801 118.297 119.070 0.047 0.000 2.806 110 H HA 0.389 4.946 4.556 0.002 0.000 0.367 110 H C -1.008 174.460 175.328 0.232 0.000 1.136 110 H CA -0.740 55.280 56.048 -0.045 0.000 1.178 110 H CB 1.657 31.040 29.762 -0.632 0.000 1.718 110 H HN 0.329 nan 8.280 nan 0.000 0.540 111 F N 4.064 124.121 119.950 0.177 0.000 2.404 111 F HA 0.377 4.906 4.527 0.003 0.000 0.358 111 F C -0.299 175.591 175.800 0.150 0.000 1.120 111 F CA -0.681 57.404 58.000 0.142 0.000 1.144 111 F CB 0.410 39.472 39.000 0.104 0.000 1.133 111 F HN 0.244 nan 8.300 nan 0.000 0.495 112 V N 3.575 123.515 119.914 0.043 0.000 3.007 112 V HA 0.539 4.660 4.120 0.002 0.000 0.311 112 V C -0.798 175.247 176.094 -0.081 0.000 1.120 112 V CA -1.147 61.172 62.300 0.033 0.000 0.980 112 V CB 1.997 33.939 31.823 0.199 0.000 1.033 112 V HN 0.482 nan 8.190 nan 0.000 0.429 113 I N 4.217 124.762 120.570 -0.041 0.000 2.297 113 I HA 0.553 4.724 4.170 0.002 0.000 0.291 113 I C -2.093 174.033 176.117 0.015 0.000 1.033 113 I CA -1.629 59.635 61.300 -0.060 0.000 1.253 113 I CB 1.137 39.090 38.000 -0.078 0.000 1.396 113 I HN 0.599 nan 8.210 nan 0.000 0.476 114 P HA 0.131 nan 4.420 nan 0.000 0.273 114 P C -1.402 175.957 177.300 0.098 0.000 1.250 114 P CA -0.145 63.076 63.100 0.201 0.000 0.793 114 P CB 0.366 32.280 31.700 0.357 0.000 1.011 115 Y N -0.068 120.344 120.300 0.187 0.000 2.341 115 Y HA 0.379 4.931 4.550 0.003 0.000 0.338 115 Y C 0.882 176.873 175.900 0.153 0.000 0.965 115 Y CA -0.402 57.783 58.100 0.143 0.000 1.108 115 Y CB 1.472 40.029 38.460 0.161 0.000 1.180 115 Y HN 0.077 nan 8.280 nan 0.000 0.458 116 R N 2.353 122.955 120.500 0.169 0.000 2.298 116 R HA 0.323 4.665 4.340 0.002 0.000 0.310 116 R C -1.028 175.370 176.300 0.164 0.000 1.068 116 R CA -0.327 55.847 56.100 0.125 0.000 0.957 116 R CB 0.338 30.660 30.300 0.038 0.000 1.003 116 R HN 0.610 nan 8.270 nan 0.000 0.454 117 c N 5.821 124.494 118.600 0.121 0.000 2.322 117 c HA 0.235 4.807 4.570 0.002 0.000 0.343 117 c C 0.547 174.663 174.090 0.043 0.000 1.190 117 c CA -0.741 55.650 56.329 0.103 0.000 1.704 117 c CB -1.032 41.515 42.510 0.061 0.000 2.293 117 c HN 0.637 nan 8.230 nan 0.000 0.523 118 L N 4.633 125.917 121.223 0.103 0.000 2.319 118 L HA 0.397 4.738 4.340 0.002 0.000 0.280 118 L C 0.090 176.998 176.870 0.064 0.000 1.099 118 L CA -0.066 54.833 54.840 0.100 0.000 0.828 118 L CB 0.353 42.547 42.059 0.226 0.000 1.150 118 L HN 0.402 nan 8.230 nan 0.000 0.442 119 V N 2.588 122.510 119.914 0.013 0.000 2.617 119 V HA 0.653 4.774 4.120 0.002 0.000 0.298 119 V C 1.045 177.150 176.094 0.018 0.000 1.048 119 V CA 0.071 62.370 62.300 -0.001 0.000 0.964 119 V CB 0.909 32.703 31.823 -0.048 0.000 1.004 119 V HN 1.052 nan 8.190 nan 0.000 0.466 120 G N 3.196 112.009 108.800 0.023 0.000 2.627 120 G HA2 -0.322 3.639 3.960 0.002 0.000 0.312 120 G HA3 -0.322 3.639 3.960 0.002 0.000 0.312 120 G C 0.140 175.074 174.900 0.057 0.000 1.299 120 G CA 0.771 45.888 45.100 0.029 0.000 0.989 120 G HN 1.006 nan 8.290 nan 0.000 0.547 121 E N 0.021 120.249 120.200 0.047 0.000 2.259 121 E HA 0.434 4.786 4.350 0.002 0.000 0.281 121 E C -0.220 176.440 176.600 0.100 0.000 1.037 121 E CA -0.712 55.734 56.400 0.078 0.000 0.854 121 E CB 0.246 29.975 29.700 0.048 0.000 1.051 121 E HN 0.407 nan 8.360 nan 0.000 0.409 122 F N 5.015 124.982 119.950 0.029 0.000 2.538 122 F HA 0.211 4.739 4.527 0.001 0.000 0.371 122 F C -0.905 174.912 175.800 0.029 0.000 1.087 122 F CA -0.031 57.995 58.000 0.043 0.000 1.250 122 F CB 0.549 39.599 39.000 0.083 0.000 1.110 122 F HN 0.137 nan 8.300 nan 0.000 0.570 123 V N 5.074 124.613 119.914 -0.624 0.000 2.686 123 V HA 0.242 4.363 4.120 0.002 0.000 0.306 123 V C -0.389 175.322 176.094 -0.639 0.000 1.065 123 V CA -1.192 60.874 62.300 -0.389 0.000 0.894 123 V CB 1.800 33.499 31.823 -0.207 0.000 1.004 123 V HN 0.821 nan 8.190 nan 0.000 0.424 124 S N 3.099 118.640 115.700 -0.265 0.000 2.573 124 S HA 0.029 4.500 4.470 0.002 0.000 0.297 124 S C 0.008 174.506 174.600 -0.169 0.000 1.280 124 S CA -0.103 58.017 58.200 -0.132 0.000 1.061 124 S CB 0.012 63.231 63.200 0.032 0.000 0.812 124 S HN 0.740 nan 8.310 nan 0.000 0.500 125 D N 1.408 121.726 120.400 -0.137 0.000 2.368 125 D HA 0.384 5.025 4.640 0.002 0.000 0.240 125 D C 0.226 176.495 176.300 -0.051 0.000 1.169 125 D CA 0.100 54.032 54.000 -0.113 0.000 0.906 125 D CB 0.568 41.311 40.800 -0.095 0.000 1.187 125 D HN 0.617 nan 8.370 nan 0.000 0.435 126 A N 1.609 124.393 122.820 -0.060 0.000 2.290 126 A HA 0.584 4.905 4.320 0.002 0.000 0.310 126 A C -0.379 177.200 177.584 -0.010 0.000 1.202 126 A CA -0.567 51.441 52.037 -0.049 0.000 0.837 126 A CB 0.345 19.302 19.000 -0.072 0.000 1.139 126 A HN 0.473 nan 8.150 nan 0.000 0.509 127 L N 2.638 123.879 121.223 0.030 0.000 2.346 127 L HA 0.447 4.788 4.340 0.002 0.000 0.276 127 L C -0.403 176.507 176.870 0.067 0.000 1.006 127 L CA -0.583 54.312 54.840 0.092 0.000 0.817 127 L CB 1.682 43.886 42.059 0.241 0.000 1.272 127 L HN 0.594 nan 8.230 nan 0.000 0.421 128 L N 3.112 124.386 121.223 0.085 0.000 2.331 128 L HA 0.274 4.615 4.340 0.002 0.000 0.278 128 L C -0.429 176.524 176.870 0.138 0.000 1.106 128 L CA -0.422 54.467 54.840 0.082 0.000 0.824 128 L CB 1.525 43.638 42.059 0.090 0.000 1.142 128 L HN 0.342 nan 8.230 nan 0.000 0.443 129 V N 6.040 126.009 119.914 0.092 0.000 2.259 129 V HA 0.239 4.360 4.120 0.002 0.000 0.267 129 V C -1.540 174.586 176.094 0.054 0.000 1.051 129 V CA -1.352 61.012 62.300 0.107 0.000 0.830 129 V CB 0.508 32.387 31.823 0.094 0.000 1.080 129 V HN 0.689 nan 8.190 nan 0.000 0.467 130 P HA 0.106 nan 4.420 nan 0.000 0.272 130 P C -0.303 176.985 177.300 -0.021 0.000 1.254 130 P CA -0.357 62.732 63.100 -0.018 0.000 0.795 130 P CB 0.709 32.348 31.700 -0.101 0.000 1.022 131 D N 0.034 120.420 120.400 -0.023 0.000 2.533 131 D HA -0.054 4.587 4.640 0.002 0.000 0.236 131 D C 0.660 176.949 176.300 -0.017 0.000 1.137 131 D CA 0.722 54.713 54.000 -0.015 0.000 0.867 131 D CB 0.085 40.877 40.800 -0.013 0.000 1.170 131 D HN 0.397 nan 8.370 nan 0.000 0.474 132 K N 0.250 120.647 120.400 -0.004 0.000 3.547 132 K HA -0.192 4.129 4.320 0.002 0.000 0.309 132 K C -0.060 176.544 176.600 0.007 0.000 1.324 132 K CA 1.057 57.344 56.287 0.000 0.000 0.988 132 K CB -2.068 30.429 32.500 -0.004 0.000 1.261 132 K HN 0.475 nan 8.250 nan 0.000 0.444 133 c N 1.005 119.609 118.600 0.007 0.000 2.347 133 c HA 0.538 5.110 4.570 0.002 0.000 0.366 133 c C 0.573 174.695 174.090 0.053 0.000 1.241 133 c CA -0.731 55.614 56.329 0.027 0.000 2.360 133 c CB 1.137 43.661 42.510 0.022 0.000 2.290 133 c HN 0.319 nan 8.230 nan 0.000 0.587 134 K N 0.157 120.598 120.400 0.069 0.000 2.375 134 K HA 0.584 4.905 4.320 0.002 0.000 0.249 134 K C -1.646 175.007 176.600 0.089 0.000 0.942 134 K CA -0.412 55.919 56.287 0.073 0.000 0.806 134 K CB 1.331 33.853 32.500 0.037 0.000 1.227 134 K HN 0.627 nan 8.250 nan 0.000 0.430 135 F N 5.747 125.670 119.950 -0.045 0.000 2.404 135 F HA 0.413 4.941 4.527 0.002 0.000 0.354 135 F C -1.385 174.313 175.800 -0.169 0.000 1.122 135 F CA -0.653 57.297 58.000 -0.083 0.000 1.080 135 F CB 0.569 39.549 39.000 -0.033 0.000 1.131 135 F HN 0.214 nan 8.300 nan 0.000 0.471 136 L N 6.082 126.668 121.223 -1.062 0.000 2.327 136 L HA 0.549 4.891 4.340 0.002 0.000 0.258 136 L C -0.661 175.416 176.870 -1.321 0.000 1.024 136 L CA -0.856 53.345 54.840 -1.066 0.000 0.825 136 L CB 1.970 43.397 42.059 -1.053 0.000 1.386 136 L HN 0.720 nan 8.230 nan 0.000 0.417 137 H N 0.035 118.652 119.070 -0.754 0.000 3.038 137 H HA 0.524 5.082 4.556 0.002 0.000 0.362 137 H C -1.742 173.534 175.328 -0.087 0.000 1.167 137 H CA -0.693 55.114 56.048 -0.403 0.000 1.197 137 H CB 2.725 32.319 29.762 -0.279 0.000 1.840 137 H HN 0.620 nan 8.280 nan 0.000 0.540 138 Q N 2.215 122.083 119.800 0.113 0.000 2.323 138 Q HA 0.281 4.622 4.340 0.002 0.000 0.271 138 Q C -1.481 174.562 176.000 0.073 0.000 1.048 138 Q CA -0.753 55.126 55.803 0.126 0.000 0.792 138 Q CB 2.208 31.109 28.738 0.272 0.000 1.280 138 Q HN 0.799 nan 8.270 nan 0.000 0.441 139 E N 4.082 124.340 120.200 0.096 0.000 2.263 139 E HA 0.432 4.784 4.350 0.002 0.000 0.268 139 E C -1.293 175.385 176.600 0.129 0.000 0.884 139 E CA -0.808 55.615 56.400 0.039 0.000 0.766 139 E CB 1.761 31.484 29.700 0.039 0.000 1.196 139 E HN 0.587 nan 8.360 nan 0.000 0.416 140 R N 3.144 123.765 120.500 0.202 0.000 2.320 140 R HA 0.313 4.655 4.340 0.002 0.000 0.319 140 R C 0.940 177.341 176.300 0.169 0.000 0.969 140 R CA -0.690 55.541 56.100 0.217 0.000 0.857 140 R CB 1.035 31.520 30.300 0.309 0.000 1.160 140 R HN 0.463 nan 8.270 nan 0.000 0.491 141 M N 1.443 121.109 119.600 0.110 0.000 2.539 141 M HA -0.094 4.387 4.480 0.002 0.000 0.261 141 M C 0.390 176.735 176.300 0.075 0.000 1.069 141 M CA 1.350 56.698 55.300 0.081 0.000 1.081 141 M CB -0.656 31.980 32.600 0.059 0.000 1.412 141 M HN 0.449 nan 8.290 nan 0.000 0.482 142 D N -0.566 119.885 120.400 0.084 0.000 2.369 142 D HA 0.194 4.835 4.640 0.002 0.000 0.211 142 D C 0.434 176.772 176.300 0.064 0.000 1.077 142 D CA 0.022 54.060 54.000 0.062 0.000 0.842 142 D CB -0.081 40.750 40.800 0.051 0.000 0.947 142 D HN 0.108 nan 8.370 nan 0.000 0.509 143 V N -0.142 119.835 119.914 0.104 0.000 2.881 143 V HA 0.495 4.617 4.120 0.002 0.000 0.316 143 V C -0.271 175.898 176.094 0.125 0.000 1.070 143 V CA -1.195 61.162 62.300 0.095 0.000 0.976 143 V CB 2.265 34.172 31.823 0.140 0.000 1.038 143 V HN 0.277 nan 8.190 nan 0.000 0.446 144 c N 2.759 121.397 118.600 0.064 0.000 3.362 144 c HA 0.490 5.062 4.570 0.002 0.000 0.276 144 c C -0.285 173.823 174.090 0.030 0.000 1.102 144 c CA -0.423 55.956 56.329 0.082 0.000 1.361 144 c CB -0.855 41.667 42.510 0.020 0.000 1.822 144 c HN 0.939 nan 8.230 nan 0.000 0.538 145 E N 1.401 121.654 120.200 0.088 0.000 2.302 145 E HA 0.502 4.853 4.350 0.002 0.000 0.255 145 E C 0.677 177.376 176.600 0.165 0.000 1.099 145 E CA 0.029 56.356 56.400 -0.122 0.000 0.929 145 E CB 1.565 30.719 29.700 -0.909 0.000 1.203 145 E HN 0.759 nan 8.360 nan 0.000 0.459 146 T N -2.368 112.251 114.554 0.109 0.000 2.788 146 T HA 0.068 4.419 4.350 0.002 0.000 0.280 146 T C 1.238 176.238 174.700 0.501 0.000 0.984 146 T CA -0.316 61.960 62.100 0.293 0.000 0.972 146 T CB 0.698 69.685 68.868 0.198 0.000 1.039 146 T HN 0.523 nan 8.240 nan 0.000 0.530 147 H N -0.238 119.096 119.070 0.441 0.000 2.357 147 H HA -0.050 4.508 4.556 0.003 0.000 0.301 147 H C 1.951 177.495 175.328 0.361 0.000 1.082 147 H CA 1.583 57.891 56.048 0.434 0.000 1.342 147 H CB -0.024 29.929 29.762 0.318 0.000 1.389 147 H HN 0.479 nan 8.280 nan 0.000 0.511 148 L N 0.889 122.251 121.223 0.231 0.000 2.042 148 L HA -0.180 4.162 4.340 0.002 0.000 0.210 148 L C 2.662 179.537 176.870 0.009 0.000 1.076 148 L CA 2.351 57.252 54.840 0.101 0.000 0.749 148 L CB -0.977 41.149 42.059 0.111 0.000 0.893 148 L HN 0.363 nan 8.230 nan 0.000 0.432 149 H N -1.750 117.265 119.070 -0.091 0.000 2.265 149 H HA -0.273 4.284 4.556 0.002 0.000 0.295 149 H C 1.895 177.043 175.328 -0.300 0.000 1.084 149 H CA 2.646 58.532 56.048 -0.269 0.000 1.261 149 H CB -0.585 28.918 29.762 -0.431 0.000 1.360 149 H HN 0.465 nan 8.280 nan 0.000 0.487 150 W N -0.121 121.259 121.300 0.133 0.000 2.392 150 W HA -0.135 4.526 4.660 0.001 0.000 0.279 150 W C 2.745 179.157 176.519 -0.178 0.000 1.225 150 W CA 1.238 58.599 57.345 0.026 0.000 1.233 150 W CB -0.376 29.175 29.460 0.152 0.000 1.122 150 W HN 0.466 nan 8.180 nan 0.000 0.561 151 H N -0.670 118.277 119.070 -0.205 0.000 2.353 151 H HA -0.157 4.401 4.556 0.002 0.000 0.300 151 H C 1.962 176.990 175.328 -0.499 0.000 1.090 151 H CA 1.741 57.439 56.048 -0.584 0.000 1.327 151 H CB 0.062 29.529 29.762 -0.491 0.000 1.383 151 H HN -0.096 nan 8.280 nan 0.000 0.508 152 T N 0.307 114.648 114.554 -0.355 0.000 2.708 152 T HA -0.130 4.221 4.350 0.002 0.000 0.266 152 T C 2.185 176.653 174.700 -0.387 0.000 1.037 152 T CA 1.284 63.128 62.100 -0.426 0.000 1.146 152 T CB -0.356 68.269 68.868 -0.406 0.000 0.865 152 T HN 0.149 nan 8.240 nan 0.000 0.435 153 V N 1.708 121.383 119.914 -0.399 0.000 2.392 153 V HA -0.218 3.903 4.120 0.002 0.000 0.249 153 V C 2.801 178.668 176.094 -0.379 0.000 1.059 153 V CA 1.800 63.910 62.300 -0.318 0.000 1.051 153 V CB -1.152 30.571 31.823 -0.167 0.000 0.658 153 V HN 0.537 nan 8.190 nan 0.000 0.455 154 A N -0.415 122.095 122.820 -0.517 0.000 1.873 154 A HA -0.231 4.091 4.320 0.002 0.000 0.215 154 A C 2.316 179.481 177.584 -0.698 0.000 1.186 154 A CA 2.047 53.458 52.037 -1.043 0.000 0.616 154 A CB -0.438 18.003 19.000 -0.931 0.000 0.823 154 A HN 0.508 nan 8.150 nan 0.000 0.442 155 K N 0.280 120.423 120.400 -0.427 0.000 2.026 155 K HA -0.205 4.116 4.320 0.002 0.000 0.208 155 K C 2.048 178.516 176.600 -0.220 0.000 1.048 155 K CA 1.780 57.904 56.287 -0.271 0.000 0.929 155 K CB -0.184 32.158 32.500 -0.264 0.000 0.713 155 K HN 0.765 nan 8.250 nan 0.000 0.439 156 E N -1.000 119.059 120.200 -0.235 0.000 2.208 156 E HA -0.109 4.242 4.350 0.002 0.000 0.193 156 E C 1.462 177.986 176.600 -0.127 0.000 0.988 156 E CA 1.375 57.676 56.400 -0.164 0.000 0.828 156 E CB -0.181 29.422 29.700 -0.162 0.000 0.763 156 E HN 0.120 nan 8.360 nan 0.000 0.478 157 T N 0.490 114.944 114.554 -0.166 0.000 2.867 157 T HA -0.097 4.254 4.350 0.002 0.000 0.268 157 T C 1.932 176.640 174.700 0.015 0.000 1.057 157 T CA 1.138 63.202 62.100 -0.060 0.000 1.136 157 T CB -0.312 68.542 68.868 -0.023 0.000 0.874 157 T HN 0.343 nan 8.240 nan 0.000 0.466 158 c N 1.035 119.624 118.600 -0.018 0.000 2.475 158 c HA 0.043 4.614 4.570 0.002 0.000 0.279 158 c C 3.178 177.280 174.090 0.019 0.000 1.322 158 c CA 0.344 56.706 56.329 0.056 0.000 1.734 158 c CB -1.051 41.497 42.510 0.064 0.000 2.005 158 c HN 0.505 nan 8.230 nan 0.000 0.495 159 S N 0.840 116.528 115.700 -0.020 0.000 2.348 159 S HA -0.192 4.279 4.470 0.002 0.000 0.221 159 S C 1.676 176.269 174.600 -0.012 0.000 1.033 159 S CA 1.424 59.611 58.200 -0.021 0.000 1.010 159 S CB -0.409 62.764 63.200 -0.046 0.000 0.891 159 S HN 0.677 nan 8.310 nan 0.000 0.442 160 E N 0.849 121.039 120.200 -0.017 0.000 2.219 160 E HA -0.151 4.201 4.350 0.002 0.000 0.198 160 E C 1.126 177.728 176.600 0.004 0.000 0.998 160 E CA 0.861 57.256 56.400 -0.009 0.000 0.818 160 E CB -0.087 29.607 29.700 -0.010 0.000 0.741 160 E HN 0.451 nan 8.360 nan 0.000 0.477 161 K N 0.313 120.722 120.400 0.016 0.000 2.446 161 K HA 0.164 4.486 4.320 0.002 0.000 0.203 161 K C -0.038 176.575 176.600 0.020 0.000 1.027 161 K CA -0.025 56.275 56.287 0.022 0.000 1.166 161 K CB 0.734 33.257 32.500 0.038 0.000 0.869 161 K HN -0.130 nan 8.250 nan 0.000 0.504 162 S N 1.305 117.013 115.700 0.013 0.000 3.631 162 S HA -0.154 4.317 4.470 0.002 0.000 0.366 162 S C 0.121 174.733 174.600 0.020 0.000 0.993 162 S CA 1.205 59.412 58.200 0.012 0.000 1.167 162 S CB -1.692 61.514 63.200 0.010 0.000 0.909 162 S HN 0.733 nan 8.310 nan 0.000 0.478 163 T N -1.765 112.805 114.554 0.027 0.000 2.838 163 T HA 0.703 5.054 4.350 0.002 0.000 0.292 163 T C -0.859 173.867 174.700 0.045 0.000 1.113 163 T CA -0.934 61.190 62.100 0.040 0.000 1.008 163 T CB 1.816 70.717 68.868 0.055 0.000 1.259 163 T HN 0.185 nan 8.240 nan 0.000 0.520 164 N N -0.015 118.722 118.700 0.061 0.000 2.362 164 N HA 0.496 5.237 4.740 0.002 0.000 0.298 164 N C -1.129 174.450 175.510 0.116 0.000 1.048 164 N CA -0.958 52.136 53.050 0.073 0.000 0.858 164 N CB 1.251 39.783 38.487 0.075 0.000 1.218 164 N HN 0.764 nan 8.380 nan 0.000 0.488 165 L N 3.464 124.747 121.223 0.100 0.000 2.433 165 L HA 0.215 4.556 4.340 0.002 0.000 0.275 165 L C 0.853 177.845 176.870 0.203 0.000 1.128 165 L CA 0.527 55.448 54.840 0.134 0.000 0.875 165 L CB -0.014 42.062 42.059 0.029 0.000 1.171 165 L HN 0.817 nan 8.230 nan 0.000 0.463 166 H N 2.615 121.772 119.070 0.146 0.000 2.418 166 H HA 0.283 4.840 4.556 0.002 0.000 0.300 166 H C -0.240 175.189 175.328 0.169 0.000 1.041 166 H CA 0.988 57.118 56.048 0.137 0.000 1.364 166 H CB 0.529 30.363 29.762 0.121 0.000 1.439 166 H HN 0.777 nan 8.280 nan 0.000 0.540 167 D N -1.906 118.590 120.400 0.161 0.000 2.653 167 D HA 0.206 4.847 4.640 0.002 0.000 0.258 167 D C -1.635 174.880 176.300 0.358 0.000 1.252 167 D CA -0.384 53.698 54.000 0.138 0.000 0.777 167 D CB 1.028 41.808 40.800 -0.034 0.000 1.339 167 D HN 0.126 nan 8.370 nan 0.000 0.422 168 Y N -1.186 119.142 120.300 0.047 0.000 2.750 168 Y HA 0.790 5.341 4.550 0.002 0.000 0.335 168 Y C -0.845 175.089 175.900 0.058 0.000 1.252 168 Y CA -0.937 57.224 58.100 0.101 0.000 1.064 168 Y CB 0.952 39.466 38.460 0.090 0.000 1.321 168 Y HN 0.533 nan 8.280 nan 0.000 0.451 169 G N 1.374 110.213 108.800 0.065 0.000 2.698 169 G HA2 0.549 4.511 3.960 0.002 0.000 0.293 169 G HA3 0.549 4.511 3.960 0.002 0.000 0.293 169 G C -1.545 173.374 174.900 0.031 0.000 1.437 169 G CA -1.389 43.679 45.100 -0.054 0.000 0.852 169 G HN 0.518 nan 8.290 nan 0.000 0.499 170 M N 0.251 119.806 119.600 -0.075 0.000 2.228 170 M HA 0.514 4.996 4.480 0.002 0.000 0.326 170 M C -0.116 176.174 176.300 -0.017 0.000 1.122 170 M CA -0.094 55.058 55.300 -0.246 0.000 1.161 170 M CB 0.661 32.634 32.600 -1.045 0.000 1.437 170 M HN 0.306 nan 8.290 nan 0.000 0.465 171 L N 0.881 122.042 121.223 -0.103 0.000 2.376 171 L HA 0.490 4.832 4.340 0.002 0.000 0.258 171 L C -0.383 176.480 176.870 -0.013 0.000 1.013 171 L CA -1.220 53.637 54.840 0.027 0.000 0.822 171 L CB 1.890 43.920 42.059 -0.048 0.000 1.388 171 L HN 0.572 nan 8.230 nan 0.000 0.413 172 L N 2.216 123.451 121.223 0.019 0.000 3.677 172 L HA -0.167 4.174 4.340 0.002 0.000 0.593 172 L C -2.160 174.656 176.870 -0.090 0.000 1.057 172 L CA -0.557 54.264 54.840 -0.031 0.000 0.993 172 L CB -1.330 40.722 42.059 -0.012 0.000 1.143 172 L HN 0.364 nan 8.230 nan 0.000 0.745 173 P HA 0.044 nan 4.420 nan 0.000 0.269 173 P C 0.485 177.620 177.300 -0.274 0.000 1.209 173 P CA -0.159 62.690 63.100 -0.418 0.000 0.776 173 P CB 1.133 32.490 31.700 -0.572 0.000 0.876 174 c N 0.360 118.776 118.600 -0.307 0.000 3.772 174 c HA 0.758 5.330 4.570 0.002 0.000 0.293 174 c C 0.581 174.570 174.090 -0.169 0.000 1.659 174 c CA -0.001 56.229 56.329 -0.166 0.000 1.810 174 c CB -0.092 42.367 42.510 -0.085 0.000 3.059 174 c HN 0.724 nan 8.230 nan 0.000 0.617 175 G N 0.819 109.467 108.800 -0.254 0.000 2.322 175 G HA2 0.473 4.435 3.960 0.002 0.000 0.295 175 G HA3 0.473 4.435 3.960 0.002 0.000 0.295 175 G C -1.622 173.144 174.900 -0.223 0.000 1.369 175 G CA -0.829 44.161 45.100 -0.183 0.000 0.821 175 G HN 0.082 nan 8.290 nan 0.000 0.536 176 I N 1.945 122.444 120.570 -0.118 0.000 2.680 176 I HA 0.193 4.364 4.170 0.002 0.000 0.286 176 I C 0.926 177.003 176.117 -0.066 0.000 1.144 176 I CA 0.573 61.831 61.300 -0.070 0.000 1.370 176 I CB 0.243 38.236 38.000 -0.010 0.000 1.420 176 I HN 0.609 nan 8.210 nan 0.000 0.540 177 D N 3.926 124.265 120.400 -0.102 0.000 2.800 177 D HA -0.199 4.442 4.640 0.002 0.000 0.232 177 D C -0.372 175.865 176.300 -0.105 0.000 1.137 177 D CA 0.781 54.813 54.000 0.053 0.000 0.718 177 D CB -0.270 40.681 40.800 0.253 0.000 1.084 177 D HN 0.437 nan 8.370 nan 0.000 0.432 178 K N 0.414 120.435 120.400 -0.631 0.000 2.426 178 K HA 0.524 4.845 4.320 0.002 0.000 0.254 178 K C -0.317 175.770 176.600 -0.855 0.000 0.936 178 K CA -0.480 55.563 56.287 -0.407 0.000 0.801 178 K CB 1.227 33.608 32.500 -0.199 0.000 1.139 178 K HN -0.055 nan 8.250 nan 0.000 0.424 179 F N 0.256 120.319 119.950 0.188 0.000 2.603 179 F HA 0.468 4.997 4.527 0.003 0.000 0.317 179 F C 1.347 177.272 175.800 0.209 0.000 1.066 179 F CA -0.997 57.047 58.000 0.073 0.000 0.941 179 F CB 1.589 40.550 39.000 -0.065 0.000 1.291 179 F HN 0.300 nan 8.300 nan 0.000 0.472 180 R N 0.405 120.984 120.500 0.132 0.000 2.334 180 R HA 0.458 4.799 4.340 0.002 0.000 0.216 180 R C 0.253 176.368 176.300 -0.309 0.000 0.905 180 R CA 0.006 56.181 56.100 0.125 0.000 1.064 180 R CB 0.403 30.743 30.300 0.066 0.000 1.046 180 R HN 0.853 nan 8.270 nan 0.000 0.508 181 G N -0.776 107.406 108.800 -1.030 0.000 2.489 181 G HA2 0.424 4.386 3.960 0.002 0.000 0.305 181 G HA3 0.424 4.386 3.960 0.002 0.000 0.305 181 G C -1.952 172.196 174.900 -1.254 0.000 1.311 181 G CA -0.359 43.891 45.100 -1.415 0.000 0.813 181 G HN -0.042 nan 8.290 nan 0.000 0.480 182 V N -0.288 119.304 119.914 -0.537 0.000 3.077 182 V HA 0.751 4.873 4.120 0.002 0.000 0.299 182 V C -1.683 174.517 176.094 0.176 0.000 1.276 182 V CA -0.588 61.666 62.300 -0.075 0.000 0.993 182 V CB 2.066 33.996 31.823 0.177 0.000 1.076 182 V HN 1.195 nan 8.190 nan 0.000 0.434 183 E N 5.477 125.803 120.200 0.211 0.000 2.222 183 E HA 0.811 5.162 4.350 0.002 0.000 0.267 183 E C -1.326 175.392 176.600 0.197 0.000 0.884 183 E CA -0.612 55.828 56.400 0.066 0.000 0.764 183 E CB 2.297 32.036 29.700 0.064 0.000 1.169 183 E HN 0.697 nan 8.360 nan 0.000 0.413 184 F N -0.622 119.218 119.950 -0.183 0.000 2.745 184 F HA 0.717 5.245 4.527 0.002 0.000 0.316 184 F C -1.685 174.067 175.800 -0.080 0.000 1.155 184 F CA -1.429 56.553 58.000 -0.029 0.000 0.937 184 F CB 0.938 39.965 39.000 0.045 0.000 1.361 184 F HN 0.206 nan 8.300 nan 0.000 0.472 185 V N 1.201 121.272 119.914 0.261 0.000 2.483 185 V HA 0.433 4.554 4.120 0.002 0.000 0.297 185 V C -0.743 175.524 176.094 0.288 0.000 1.027 185 V CA -0.726 61.704 62.300 0.217 0.000 0.855 185 V CB 1.240 33.241 31.823 0.297 0.000 0.995 185 V HN 1.042 nan 8.190 nan 0.000 0.424 186 c N 4.251 122.978 118.600 0.212 0.000 2.365 186 c HA 0.782 5.353 4.570 0.002 0.000 0.351 186 c C 0.518 174.681 174.090 0.122 0.000 1.240 186 c CA -0.442 56.003 56.329 0.193 0.000 2.062 186 c CB 0.301 42.915 42.510 0.172 0.000 2.387 186 c HN 0.979 nan 8.230 nan 0.000 0.537 187 c N 2.334 120.995 118.600 0.101 0.000 3.044 187 c HA 0.594 5.166 4.570 0.002 0.000 0.315 187 c C -2.681 171.430 174.090 0.034 0.000 1.320 187 c CA -1.003 55.350 56.329 0.040 0.000 1.582 187 c CB 1.676 44.174 42.510 -0.020 0.000 2.039 187 c HN 0.602 nan 8.230 nan 0.000 0.466 188 P HA 0.160 nan 4.420 nan 0.000 0.267 188 P C 0.591 177.904 177.300 0.021 0.000 1.205 188 P CA 0.341 63.450 63.100 0.015 0.000 0.765 188 P CB 0.329 32.033 31.700 0.005 0.000 0.828 189 L N 3.927 125.165 121.223 0.024 0.000 1.971 189 L HA -0.250 4.091 4.340 0.002 0.000 0.215 189 L C 1.393 178.277 176.870 0.025 0.000 1.072 189 L CA 1.734 56.590 54.840 0.027 0.000 0.758 189 L CB -0.990 41.082 42.059 0.021 0.000 0.889 189 L HN 0.521 nan 8.230 nan 0.000 0.433 190 A N -0.027 122.804 122.820 0.018 0.000 2.739 190 A HA -0.211 4.111 4.320 0.002 0.000 0.296 190 A C -0.022 177.574 177.584 0.020 0.000 1.488 190 A CA 0.619 52.666 52.037 0.017 0.000 0.746 190 A CB -2.204 16.805 19.000 0.016 0.000 1.047 190 A HN 0.340 nan 8.150 nan 0.000 0.477 191 I N -0.754 119.827 120.570 0.018 0.000 2.608 191 I HA 0.398 4.569 4.170 0.002 0.000 0.295 191 I C 0.150 176.275 176.117 0.013 0.000 1.049 191 I CA -0.838 60.473 61.300 0.018 0.000 1.063 191 I CB 1.934 39.946 38.000 0.019 0.000 1.248 191 I HN 0.408 nan 8.210 nan 0.000 0.424 192 E N 4.306 124.514 120.200 0.013 0.000 2.070 192 E HA 0.357 4.708 4.350 0.002 0.000 0.282 192 E C 0.062 176.667 176.600 0.008 0.000 1.104 192 E CA -0.118 56.288 56.400 0.010 0.000 0.876 192 E CB 0.807 30.513 29.700 0.010 0.000 1.055 192 E HN 0.652 nan 8.360 nan 0.000 0.401 193 G N 4.021 112.825 108.800 0.007 0.000 2.563 193 G HA2 0.564 4.525 3.960 0.002 0.000 0.283 193 G HA3 0.564 4.525 3.960 0.002 0.000 0.283 193 G C -0.563 174.339 174.900 0.004 0.000 1.309 193 G CA -0.521 44.582 45.100 0.005 0.000 1.022 193 G HN 0.688 nan 8.290 nan 0.000 0.501 194 R N -1.737 118.764 120.500 0.003 0.000 2.712 194 R HA 0.615 4.957 4.340 0.002 0.000 0.272 194 R C -1.535 174.765 176.300 0.001 0.000 1.032 194 R CA -1.024 55.078 56.100 0.002 0.000 0.874 194 R CB 1.246 31.547 30.300 0.002 0.000 1.256 194 R HN 0.456 nan 8.270 nan 0.000 0.468 195 K N 0.541 120.941 120.400 0.001 0.000 2.480 195 K HA 0.469 4.790 4.320 0.002 0.000 0.258 195 K C -1.536 175.064 176.600 -0.000 0.000 0.990 195 K CA -1.098 55.189 56.287 -0.000 0.000 0.857 195 K CB 2.257 34.757 32.500 0.000 0.000 1.384 195 K HN 0.391 nan 8.250 nan 0.000 0.446 196 L N 0.942 122.164 121.223 -0.001 0.000 2.317 196 L HA 0.574 4.915 4.340 0.002 0.000 0.281 196 L C -1.133 175.736 176.870 -0.001 0.000 1.024 196 L CA -0.020 54.819 54.840 -0.001 0.000 0.810 196 L CB 1.589 43.648 42.059 -0.001 0.000 1.240 196 L HN 0.744 nan 8.230 nan 0.000 0.427 197 A N 4.812 127.631 122.820 -0.001 0.000 2.511 197 A HA 0.864 5.186 4.320 0.002 0.000 0.340 197 A C -0.314 177.270 177.584 -0.001 0.000 1.396 197 A CA 0.115 52.151 52.037 -0.001 0.000 0.887 197 A CB 0.066 19.066 19.000 -0.000 0.000 1.145 197 A HN 0.986 nan 8.150 nan 0.000 0.497 198 A N 0.000 122.819 122.820 -0.001 0.000 2.254 198 A HA 0.000 4.321 4.320 0.002 0.000 0.244 198 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 198 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486