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 2znm_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTEGEDYLVL DKPIPQEQSG KIEVLEFFGY FCVHCHHFDP LLLKLGKALP DATA SEQUENCE SDAYLRTEHV VWQPEXLGLA RXAAAVNLSG LKYQANPAVF KAVYEQKIRL DATA SEQUENCE ENRSVAGKWA LSQKGFDGKK LXRAYDSPEA AAAALKXQKL TEQYRIDSTP DATA SEQUENCE TVIVGGKYRV IFNNGFDGGV HTIKELVAKV REERK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.970 176.870 0.167 0.000 1.165 3 L CA 0.000 54.887 54.840 0.079 0.000 0.813 3 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 4 T N -2.060 112.610 114.554 0.192 0.000 2.928 4 T HA 0.448 4.798 4.350 0.000 0.000 0.296 4 T C -0.582 174.013 174.700 -0.175 0.000 1.000 4 T CA -0.892 61.245 62.100 0.062 0.000 0.989 4 T CB 2.058 70.933 68.868 0.012 0.000 1.005 4 T HN 0.483 nan 8.240 nan 0.000 0.442 5 E N 1.059 121.027 120.200 -0.387 0.000 2.529 5 E HA 0.337 4.687 4.350 0.000 0.000 0.259 5 E C 1.408 177.811 176.600 -0.329 0.000 0.966 5 E CA 1.342 57.350 56.400 -0.653 0.000 0.937 5 E CB 0.076 29.540 29.700 -0.394 0.000 0.923 5 E HN 1.114 nan 8.360 nan 0.000 0.468 6 G N 3.225 111.839 108.800 -0.310 0.000 2.253 6 G HA2 -0.383 3.578 3.960 0.000 0.000 0.251 6 G HA3 -0.383 3.578 3.960 0.000 0.000 0.251 6 G C 0.888 175.726 174.900 -0.103 0.000 0.998 6 G CA 0.639 45.647 45.100 -0.155 0.000 0.621 6 G HN 0.630 nan 8.290 nan 0.000 0.524 7 E N -0.679 119.456 120.200 -0.109 0.000 2.207 7 E HA 0.084 4.434 4.350 0.000 0.000 0.197 7 E C 1.428 178.016 176.600 -0.019 0.000 0.914 7 E CA 0.392 56.766 56.400 -0.043 0.000 0.914 7 E CB 0.340 30.026 29.700 -0.022 0.000 0.893 7 E HN 0.342 nan 8.360 nan 0.000 0.479 8 D N -0.930 119.469 120.400 -0.001 0.000 2.380 8 D HA 0.066 4.706 4.640 0.000 0.000 0.212 8 D C -0.135 176.230 176.300 0.108 0.000 1.021 8 D CA 0.451 54.490 54.000 0.065 0.000 0.884 8 D CB 0.880 41.764 40.800 0.140 0.000 1.001 8 D HN 0.198 nan 8.370 nan 0.000 0.506 9 Y N -1.192 119.068 120.300 -0.066 0.000 2.656 9 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 9 Y C -1.946 173.963 175.900 0.014 0.000 1.179 9 Y CA -1.305 56.767 58.100 -0.046 0.000 1.050 9 Y CB 0.932 39.348 38.460 -0.073 0.000 1.308 9 Y HN -0.347 nan 8.280 nan 0.000 0.456 10 L N 2.449 123.739 121.223 0.112 0.000 2.370 10 L HA 0.706 5.046 4.340 0.000 0.000 0.266 10 L C -1.039 175.967 176.870 0.227 0.000 1.002 10 L CA -1.582 53.287 54.840 0.048 0.000 0.818 10 L CB 2.434 44.512 42.059 0.031 0.000 1.325 10 L HN 0.602 nan 8.230 nan 0.000 0.418 11 V N 3.426 123.435 119.914 0.159 0.000 2.385 11 V HA 0.243 4.364 4.120 0.000 0.000 0.269 11 V C 0.447 176.563 176.094 0.036 0.000 1.043 11 V CA -0.509 61.872 62.300 0.134 0.000 0.906 11 V CB 1.012 32.913 31.823 0.130 0.000 0.995 11 V HN 0.479 nan 8.190 nan 0.000 0.467 12 L N 3.379 124.592 121.223 -0.015 0.000 2.485 12 L HA 0.097 4.437 4.340 0.000 0.000 0.275 12 L C 1.350 178.229 176.870 0.014 0.000 1.207 12 L CA 0.085 54.932 54.840 0.013 0.000 0.855 12 L CB 0.351 42.408 42.059 -0.002 0.000 1.114 12 L HN 0.659 nan 8.230 nan 0.000 0.485 13 D N 1.100 121.530 120.400 0.050 0.000 2.123 13 D HA -0.033 4.608 4.640 0.000 0.000 0.200 13 D C 0.200 176.532 176.300 0.052 0.000 0.976 13 D CA 1.408 55.432 54.000 0.039 0.000 0.831 13 D CB 0.457 41.277 40.800 0.033 0.000 0.974 13 D HN 0.213 nan 8.370 nan 0.000 0.469 14 K N 0.792 121.259 120.400 0.111 0.000 2.292 14 K HA 0.400 4.720 4.320 0.000 0.000 0.257 14 K C -2.622 174.101 176.600 0.205 0.000 0.940 14 K CA -2.053 54.325 56.287 0.153 0.000 0.811 14 K CB 1.790 34.393 32.500 0.172 0.000 1.120 14 K HN -0.046 nan 8.250 nan 0.000 0.428 15 P HA 0.266 nan 4.420 nan 0.000 0.275 15 P C -0.168 177.106 177.300 -0.043 0.000 1.227 15 P CA -0.292 62.802 63.100 -0.010 0.000 0.781 15 P CB 0.534 32.214 31.700 -0.032 0.000 0.906 16 I N 4.217 124.641 120.570 -0.244 0.000 2.352 16 I HA 0.192 4.362 4.170 0.000 0.000 0.290 16 I C -1.944 174.107 176.117 -0.110 0.000 1.036 16 I CA -2.242 58.856 61.300 -0.336 0.000 1.336 16 I CB 0.592 38.291 38.000 -0.501 0.000 1.407 16 I HN 0.133 nan 8.210 nan 0.000 0.497 17 P HA 0.046 nan 4.420 nan 0.000 0.263 17 P C -0.631 176.676 177.300 0.011 0.000 1.195 17 P CA -0.052 63.055 63.100 0.012 0.000 0.762 17 P CB 0.356 32.083 31.700 0.045 0.000 0.799 18 Q N 1.628 121.443 119.800 0.026 0.000 2.421 18 Q HA -0.020 4.320 4.340 0.000 0.000 0.255 18 Q C 1.245 177.302 176.000 0.095 0.000 1.013 18 Q CA 0.155 56.001 55.803 0.072 0.000 0.895 18 Q CB 0.673 29.478 28.738 0.111 0.000 1.271 18 Q HN 0.500 nan 8.270 nan 0.000 0.460 19 E N 0.886 121.179 120.200 0.154 0.000 2.077 19 E HA -0.189 4.161 4.350 0.000 0.000 0.193 19 E C -0.197 176.418 176.600 0.024 0.000 0.989 19 E CA 1.190 57.647 56.400 0.096 0.000 0.800 19 E CB 0.390 30.174 29.700 0.140 0.000 0.746 19 E HN 0.441 nan 8.360 nan 0.000 0.452 20 Q N -0.114 119.707 119.800 0.035 0.000 2.337 20 Q HA 0.361 4.701 4.340 0.000 0.000 0.270 20 Q C -1.198 174.828 176.000 0.043 0.000 1.043 20 Q CA -0.539 55.220 55.803 -0.073 0.000 0.794 20 Q CB 2.434 30.958 28.738 -0.357 0.000 1.281 20 Q HN -0.074 nan 8.270 nan 0.000 0.446 21 S N 0.066 115.776 115.700 0.018 0.000 2.632 21 S HA 0.585 5.055 4.470 0.000 0.000 0.267 21 S C 1.041 175.660 174.600 0.031 0.000 1.276 21 S CA 0.664 58.886 58.200 0.036 0.000 0.998 21 S CB 1.081 64.293 63.200 0.020 0.000 0.953 21 S HN 0.980 nan 8.310 nan 0.000 0.547 22 G N 1.474 110.298 108.800 0.040 0.000 2.640 22 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 22 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 22 G C 0.021 174.954 174.900 0.056 0.000 1.222 22 G CA 0.318 45.438 45.100 0.034 0.000 0.729 22 G HN 0.598 nan 8.290 nan 0.000 0.516 23 K N 0.269 120.725 120.400 0.093 0.000 2.098 23 K HA 0.694 5.014 4.320 0.000 0.000 0.244 23 K C 0.035 176.757 176.600 0.203 0.000 1.014 23 K CA -0.550 55.837 56.287 0.167 0.000 0.917 23 K CB 1.177 33.820 32.500 0.240 0.000 1.072 23 K HN 0.267 nan 8.250 nan 0.000 0.477 24 I N 1.511 122.166 120.570 0.142 0.000 2.307 24 I HA 0.120 4.290 4.170 0.000 0.000 0.289 24 I C 0.151 176.135 176.117 -0.222 0.000 1.021 24 I CA -0.426 60.875 61.300 0.001 0.000 1.224 24 I CB 1.282 39.269 38.000 -0.022 0.000 1.376 24 I HN 0.568 nan 8.210 nan 0.000 0.470 25 E N 5.763 125.738 120.200 -0.376 0.000 2.338 25 E HA 0.297 4.647 4.350 0.000 0.000 0.272 25 E C -1.207 175.111 176.600 -0.470 0.000 1.029 25 E CA -0.418 55.479 56.400 -0.838 0.000 0.872 25 E CB 1.159 30.538 29.700 -0.535 0.000 1.015 25 E HN 0.369 nan 8.360 nan 0.000 0.417 26 V N 6.498 126.118 119.914 -0.490 0.000 2.304 26 V HA 0.216 4.336 4.120 0.000 0.000 0.278 26 V C -0.616 175.341 176.094 -0.228 0.000 1.018 26 V CA -0.758 61.389 62.300 -0.255 0.000 0.814 26 V CB 0.896 32.614 31.823 -0.176 0.000 1.021 26 V HN 0.550 nan 8.190 nan 0.000 0.440 27 L N 4.266 125.379 121.223 -0.182 0.000 2.282 27 L HA 0.621 4.961 4.340 0.000 0.000 0.288 27 L C -0.142 176.643 176.870 -0.142 0.000 1.033 27 L CA 0.333 55.053 54.840 -0.200 0.000 0.807 27 L CB 1.375 43.291 42.059 -0.239 0.000 1.209 27 L HN 0.698 nan 8.230 nan 0.000 0.423 28 E N 4.577 124.684 120.200 -0.155 0.000 2.145 28 E HA 0.281 4.631 4.350 0.000 0.000 0.270 28 E C -1.470 175.067 176.600 -0.105 0.000 0.906 28 E CA -0.684 55.692 56.400 -0.040 0.000 0.761 28 E CB 0.730 30.435 29.700 0.010 0.000 1.116 28 E HN 0.578 nan 8.360 nan 0.000 0.408 29 F N 5.288 125.304 119.950 0.111 0.000 2.410 29 F HA 0.305 4.832 4.527 0.000 0.000 0.348 29 F C 0.229 176.076 175.800 0.078 0.000 1.106 29 F CA -0.385 57.659 58.000 0.073 0.000 1.163 29 F CB 0.417 39.436 39.000 0.032 0.000 1.129 29 F HN 0.352 nan 8.300 nan 0.000 0.516 30 F N 0.492 120.369 119.950 -0.121 0.000 2.692 30 F HA 0.986 5.513 4.527 0.000 0.000 0.320 30 F C -0.628 174.698 175.800 -0.789 0.000 1.123 30 F CA -1.668 56.152 58.000 -0.299 0.000 0.961 30 F CB 1.366 40.221 39.000 -0.242 0.000 1.383 30 F HN 0.547 nan 8.300 nan 0.000 0.483 31 G N -0.317 107.825 108.800 -1.096 0.000 2.620 31 G HA2 0.429 4.389 3.960 0.000 0.000 0.301 31 G HA3 0.429 4.389 3.960 0.000 0.000 0.301 31 G C -1.514 172.735 174.900 -1.086 0.000 1.347 31 G CA -0.678 43.220 45.100 -2.003 0.000 0.971 31 G HN 0.707 nan 8.290 nan 0.000 0.488 32 Y N 0.945 120.876 120.300 -0.615 0.000 2.616 32 Y HA 0.024 4.575 4.550 0.000 0.000 0.296 32 Y C 2.068 177.990 175.900 0.036 0.000 1.154 32 Y CA 0.596 58.507 58.100 -0.315 0.000 1.325 32 Y CB -0.238 38.054 38.460 -0.279 0.000 1.007 32 Y HN 0.618 nan 8.280 nan 0.000 0.542 33 F N -3.665 116.508 119.950 0.372 0.000 2.765 33 F HA 0.294 4.821 4.527 0.000 0.000 0.302 33 F C 0.508 176.485 175.800 0.295 0.000 1.111 33 F CA -1.771 56.444 58.000 0.359 0.000 1.359 33 F CB -1.606 37.531 39.000 0.228 0.000 1.097 33 F HN -0.241 nan 8.300 nan 0.000 0.577 34 C N 2.780 122.231 119.300 0.250 0.000 2.566 34 C HA 0.448 4.908 4.460 0.000 0.000 0.393 34 C C 0.776 175.699 174.990 -0.111 0.000 1.309 34 C CA -1.018 58.061 59.018 0.101 0.000 1.801 34 C CB -0.146 27.628 27.740 0.056 0.000 2.493 34 C HN 0.194 nan 8.230 nan 0.000 0.575 35 V N 5.196 124.916 119.914 -0.323 0.000 2.385 35 V HA 0.237 4.357 4.120 0.000 0.000 0.269 35 V C -0.047 175.715 176.094 -0.553 0.000 1.043 35 V CA -0.070 61.910 62.300 -0.532 0.000 0.906 35 V CB -0.064 31.433 31.823 -0.544 0.000 0.995 35 V HN 0.890 nan 8.190 nan 0.000 0.467 36 H N 2.399 121.379 119.070 -0.150 0.000 2.495 36 H HA 0.253 4.809 4.556 0.000 0.000 0.348 36 H C 1.111 176.227 175.328 -0.353 0.000 1.113 36 H CA -0.571 55.311 56.048 -0.277 0.000 1.195 36 H CB 1.415 30.942 29.762 -0.392 0.000 1.521 36 H HN 0.838 nan 8.280 nan 0.000 0.509 37 C N 1.709 120.830 119.300 -0.298 0.000 2.419 37 C HA -0.071 4.389 4.460 0.000 0.000 0.281 37 C C 1.065 175.713 174.990 -0.569 0.000 1.336 37 C CA 0.584 59.337 59.018 -0.442 0.000 1.770 37 C CB -0.523 26.932 27.740 -0.474 0.000 1.929 37 C HN 0.779 nan 8.230 nan 0.000 0.509 38 H N -0.481 118.422 119.070 -0.279 0.000 2.581 38 H HA 0.196 4.753 4.556 0.000 0.000 0.275 38 H C 0.148 175.542 175.328 0.111 0.000 1.126 38 H CA 0.263 56.270 56.048 -0.068 0.000 1.097 38 H CB -0.514 29.312 29.762 0.107 0.000 1.626 38 H HN 0.676 nan 8.280 nan 0.000 0.565 39 H N -0.604 118.529 119.070 0.105 0.000 2.862 39 H HA -0.190 4.366 4.556 0.000 0.000 0.290 39 H C -0.464 174.828 175.328 -0.061 0.000 1.211 39 H CA 1.241 57.318 56.048 0.049 0.000 1.140 39 H CB -2.534 27.347 29.762 0.197 0.000 1.341 39 H HN 0.403 nan 8.280 nan 0.000 0.392 40 F N -1.692 118.130 119.950 -0.213 0.000 2.619 40 F HA 0.460 4.988 4.527 0.000 0.000 0.308 40 F C -0.587 174.835 175.800 -0.631 0.000 1.097 40 F CA -1.527 56.268 58.000 -0.341 0.000 0.953 40 F CB 1.285 40.249 39.000 -0.060 0.000 1.287 40 F HN -0.197 nan 8.300 nan 0.000 0.446 41 D N 4.835 124.835 120.400 -0.667 0.000 2.346 41 D HA 0.186 4.826 4.640 0.000 0.000 0.260 41 D C -1.522 174.641 176.300 -0.227 0.000 1.252 41 D CA -1.928 51.583 54.000 -0.816 0.000 0.895 41 D CB 1.507 42.065 40.800 -0.403 0.000 1.097 41 D HN 0.378 nan 8.370 nan 0.000 0.489 42 P HA -0.138 nan 4.420 nan 0.000 0.222 42 P C 1.663 179.147 177.300 0.307 0.000 1.147 42 P CA 0.217 63.351 63.100 0.056 0.000 0.790 42 P CB 0.491 32.133 31.700 -0.098 0.000 0.780 43 L N -0.633 120.758 121.223 0.281 0.000 2.027 43 L HA -0.115 4.225 4.340 0.000 0.000 0.206 43 L C 2.291 179.215 176.870 0.090 0.000 1.074 43 L CA 1.628 56.567 54.840 0.165 0.000 0.745 43 L CB -1.432 40.646 42.059 0.030 0.000 0.898 43 L HN -0.180 nan 8.230 nan 0.000 0.433 44 L N -0.703 120.560 121.223 0.068 0.000 2.042 44 L HA -0.235 4.105 4.340 0.000 0.000 0.210 44 L C 2.430 179.351 176.870 0.085 0.000 1.076 44 L CA 1.605 56.476 54.840 0.053 0.000 0.749 44 L CB -1.365 40.710 42.059 0.026 0.000 0.893 44 L HN 0.337 nan 8.230 nan 0.000 0.432 45 L N -0.794 120.512 121.223 0.138 0.000 2.017 45 L HA -0.227 4.113 4.340 0.000 0.000 0.208 45 L C 2.618 179.550 176.870 0.104 0.000 1.073 45 L CA 1.681 56.592 54.840 0.118 0.000 0.745 45 L CB -0.416 41.762 42.059 0.198 0.000 0.894 45 L HN 0.307 nan 8.230 nan 0.000 0.432 46 K N 0.198 120.690 120.400 0.154 0.000 2.057 46 K HA -0.146 4.174 4.320 0.000 0.000 0.206 46 K C 2.214 178.858 176.600 0.074 0.000 1.050 46 K CA 1.177 57.549 56.287 0.141 0.000 0.935 46 K CB -0.315 32.329 32.500 0.239 0.000 0.715 46 K HN 0.358 nan 8.250 nan 0.000 0.439 47 L N -0.183 121.070 121.223 0.050 0.000 2.083 47 L HA -0.126 4.214 4.340 0.000 0.000 0.209 47 L C 2.466 179.349 176.870 0.020 0.000 1.083 47 L CA 1.310 56.160 54.840 0.017 0.000 0.752 47 L CB -0.792 41.267 42.059 -0.001 0.000 0.899 47 L HN 0.301 nan 8.230 nan 0.000 0.433 48 G N -0.067 108.752 108.800 0.031 0.000 2.475 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 48 G C 1.723 176.634 174.900 0.018 0.000 1.125 48 G CA 0.690 45.807 45.100 0.027 0.000 0.755 48 G HN 0.229 nan 8.290 nan 0.000 0.565 49 K N 0.129 120.541 120.400 0.020 0.000 2.276 49 K HA 0.314 4.634 4.320 0.000 0.000 0.198 49 K C 2.567 179.178 176.600 0.018 0.000 1.052 49 K CA 0.815 57.111 56.287 0.015 0.000 0.984 49 K CB 0.058 32.567 32.500 0.015 0.000 0.836 49 K HN 0.253 nan 8.250 nan 0.000 0.490 50 A N 1.287 124.121 122.820 0.023 0.000 2.081 50 A HA 0.167 4.487 4.320 0.000 0.000 0.214 50 A C 1.166 178.755 177.584 0.008 0.000 1.158 50 A CA -0.021 52.029 52.037 0.020 0.000 0.724 50 A CB -0.170 18.847 19.000 0.029 0.000 0.826 50 A HN 0.085 nan 8.150 nan 0.000 0.463 51 L N 1.793 123.018 121.223 0.003 0.000 2.483 51 L HA 0.142 4.482 4.340 0.000 0.000 0.276 51 L C -1.655 175.214 176.870 -0.001 0.000 1.213 51 L CA -1.497 53.339 54.840 -0.007 0.000 0.843 51 L CB 0.171 42.225 42.059 -0.008 0.000 1.107 51 L HN 0.228 nan 8.230 nan 0.000 0.487 52 P HA 0.081 nan 4.420 nan 0.000 0.273 52 P C 0.227 177.532 177.300 0.010 0.000 1.250 52 P CA -0.382 62.717 63.100 -0.001 0.000 0.793 52 P CB 0.664 32.358 31.700 -0.009 0.000 1.011 53 S N 0.139 115.847 115.700 0.012 0.000 2.419 53 S HA -0.147 4.323 4.470 0.000 0.000 0.235 53 S C 1.017 175.635 174.600 0.031 0.000 1.019 53 S CA 1.683 59.895 58.200 0.019 0.000 0.982 53 S CB -0.715 62.493 63.200 0.012 0.000 0.789 53 S HN 0.694 nan 8.310 nan 0.000 0.490 54 D N 0.886 121.305 120.400 0.030 0.000 2.325 54 D HA 0.354 4.994 4.640 0.000 0.000 0.225 54 D C 0.177 176.522 176.300 0.075 0.000 1.096 54 D CA -0.061 53.968 54.000 0.047 0.000 0.844 54 D CB -0.141 40.677 40.800 0.031 0.000 0.925 54 D HN 0.275 nan 8.370 nan 0.000 0.513 55 A N 0.326 123.185 122.820 0.065 0.000 2.340 55 A HA 0.656 4.977 4.320 0.000 0.000 0.331 55 A C -1.071 176.584 177.584 0.119 0.000 1.140 55 A CA -0.946 51.120 52.037 0.048 0.000 0.801 55 A CB 1.017 20.006 19.000 -0.018 0.000 1.234 55 A HN 0.317 nan 8.150 nan 0.000 0.469 56 Y N -0.009 120.281 120.300 -0.017 0.000 2.581 56 Y HA 0.790 5.340 4.550 -0.000 0.000 0.345 56 Y C -1.466 174.420 175.900 -0.023 0.000 1.036 56 Y CA -1.791 56.299 58.100 -0.017 0.000 1.042 56 Y CB 0.996 39.446 38.460 -0.017 0.000 1.289 56 Y HN 0.415 nan 8.280 nan 0.000 0.471 57 L N 3.702 124.972 121.223 0.079 0.000 2.295 57 L HA 0.579 4.919 4.340 0.000 0.000 0.285 57 L C -0.345 176.554 176.870 0.048 0.000 1.035 57 L CA -0.624 54.206 54.840 -0.017 0.000 0.806 57 L CB 1.267 43.335 42.059 0.015 0.000 1.214 57 L HN 0.900 nan 8.230 nan 0.000 0.426 58 R N 1.649 122.114 120.500 -0.059 0.000 2.686 58 R HA 0.749 5.089 4.340 0.000 0.000 0.286 58 R C -1.107 175.128 176.300 -0.109 0.000 0.969 58 R CA -0.373 55.707 56.100 -0.033 0.000 0.898 58 R CB 1.799 32.084 30.300 -0.026 0.000 1.183 58 R HN 0.755 nan 8.270 nan 0.000 0.456 59 T N 0.199 114.698 114.554 -0.091 0.000 2.863 59 T HA 0.531 4.881 4.350 0.000 0.000 0.285 59 T C -0.856 173.832 174.700 -0.021 0.000 1.009 59 T CA -0.927 61.122 62.100 -0.085 0.000 0.989 59 T CB 2.058 70.833 68.868 -0.154 0.000 1.004 59 T HN 0.451 nan 8.240 nan 0.000 0.455 60 E N 1.387 121.567 120.200 -0.033 0.000 2.256 60 E HA 0.221 4.571 4.350 0.000 0.000 0.268 60 E C -1.210 175.367 176.600 -0.038 0.000 0.877 60 E CA -0.675 55.709 56.400 -0.027 0.000 0.757 60 E CB 2.075 31.635 29.700 -0.233 0.000 1.183 60 E HN 0.897 nan 8.360 nan 0.000 0.418 61 H N 1.148 120.042 119.070 -0.292 0.000 2.848 61 H HA 0.172 4.729 4.556 0.000 0.000 0.317 61 H C -0.052 175.053 175.328 -0.372 0.000 1.046 61 H CA -0.122 55.466 56.048 -0.767 0.000 1.470 61 H CB 0.771 30.086 29.762 -0.745 0.000 1.483 61 H HN 0.138 nan 8.280 nan 0.000 0.548 62 V N 6.054 125.713 119.914 -0.425 0.000 2.740 62 V HA 0.038 4.158 4.120 0.000 0.000 0.303 62 V C -0.475 175.466 176.094 -0.254 0.000 1.054 62 V CA 0.035 62.124 62.300 -0.352 0.000 1.106 62 V CB 0.974 32.354 31.823 -0.737 0.000 0.957 62 V HN 0.584 nan 8.190 nan 0.000 0.486 63 V N 7.413 127.216 119.914 -0.185 0.000 2.305 63 V HA 0.263 4.383 4.120 0.000 0.000 0.275 63 V C -0.025 176.099 176.094 0.050 0.000 1.020 63 V CA -0.537 61.729 62.300 -0.056 0.000 0.811 63 V CB 1.135 32.963 31.823 0.008 0.000 1.031 63 V HN 1.015 nan 8.190 nan 0.000 0.439 64 W N 1.374 122.721 121.300 0.078 0.000 2.762 64 W HA 0.304 4.964 4.660 0.000 0.000 0.265 64 W C 0.752 177.278 176.519 0.011 0.000 1.263 64 W CA 0.098 57.462 57.345 0.032 0.000 1.411 64 W CB 0.397 29.866 29.460 0.015 0.000 1.065 64 W HN 0.402 nan 8.180 nan 0.000 0.609 65 Q N -0.775 119.162 119.800 0.228 0.000 2.397 65 Q HA 0.254 4.594 4.340 0.000 0.000 0.275 65 Q C -1.656 174.395 176.000 0.084 0.000 1.090 65 Q CA -1.983 53.897 55.803 0.128 0.000 0.809 65 Q CB 1.544 30.345 28.738 0.105 0.000 1.362 65 Q HN -0.223 nan 8.270 nan 0.000 0.431 66 P HA -0.179 nan 4.420 nan 0.000 0.216 66 P C -0.283 177.034 177.300 0.028 0.000 1.150 66 P CA 1.378 64.500 63.100 0.037 0.000 0.843 66 P CB 0.450 32.167 31.700 0.028 0.000 0.787 70 G N 0.622 109.384 108.800 -0.064 0.000 2.408 70 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 70 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 70 G C 1.309 176.148 174.900 -0.102 0.000 1.150 70 G CA 0.787 45.856 45.100 -0.051 0.000 0.776 70 G HN 0.153 nan 8.290 nan 0.000 0.542 71 L N 0.416 121.530 121.223 -0.183 0.000 2.109 71 L HA 0.020 4.361 4.340 0.000 0.000 0.207 71 L C 3.370 179.925 176.870 -0.524 0.000 1.086 71 L CA 0.868 55.499 54.840 -0.348 0.000 0.760 71 L CB -0.352 41.439 42.059 -0.447 0.000 0.910 71 L HN 0.324 nan 8.230 nan 0.000 0.437 72 A N -0.095 122.447 122.820 -0.464 0.000 1.930 72 A HA -0.164 4.156 4.320 0.000 0.000 0.217 72 A C 1.777 179.268 177.584 -0.155 0.000 1.175 72 A CA 0.631 52.496 52.037 -0.287 0.000 0.627 72 A CB -0.372 18.537 19.000 -0.152 0.000 0.815 72 A HN 0.299 nan 8.150 nan 0.000 0.443 76 A N 0.655 123.509 122.820 0.056 0.000 1.898 76 A HA 0.325 4.645 4.320 0.000 0.000 0.216 76 A C 2.386 179.978 177.584 0.014 0.000 1.181 76 A CA 2.419 54.465 52.037 0.014 0.000 0.620 76 A CB -1.005 17.973 19.000 -0.037 0.000 0.819 76 A HN 1.627 nan 8.150 nan 0.000 0.442 77 A N -0.370 122.460 122.820 0.017 0.000 1.883 77 A HA -0.058 4.262 4.320 0.000 0.000 0.217 77 A C 2.250 179.873 177.584 0.065 0.000 1.186 77 A CA 1.980 54.060 52.037 0.071 0.000 0.624 77 A CB -1.104 18.025 19.000 0.215 0.000 0.822 77 A HN 0.409 nan 8.150 nan 0.000 0.444 78 V N 0.975 120.928 119.914 0.065 0.000 2.255 78 V HA -0.301 3.819 4.120 0.000 0.000 0.247 78 V C 2.523 178.604 176.094 -0.021 0.000 1.051 78 V CA 2.457 64.764 62.300 0.010 0.000 1.018 78 V CB -1.163 30.682 31.823 0.036 0.000 0.641 78 V HN 0.762 nan 8.190 nan 0.000 0.445 79 N N 0.386 119.085 118.700 -0.001 0.000 2.069 79 N HA -0.167 4.574 4.740 0.000 0.000 0.191 79 N C 1.635 177.130 175.510 -0.025 0.000 1.031 79 N CA 1.907 54.941 53.050 -0.027 0.000 0.852 79 N CB -0.387 38.098 38.487 -0.004 0.000 1.018 79 N HN 0.469 nan 8.380 nan 0.000 0.423 80 L N -0.014 121.206 121.223 -0.006 0.000 2.217 80 L HA -0.027 4.314 4.340 0.000 0.000 0.211 80 L C 2.096 178.966 176.870 -0.001 0.000 1.107 80 L CA 1.096 55.934 54.840 -0.003 0.000 0.783 80 L CB -0.464 41.597 42.059 0.003 0.000 0.919 80 L HN 0.283 nan 8.230 nan 0.000 0.442 81 S N -0.566 115.135 115.700 0.002 0.000 2.522 81 S HA 0.045 4.515 4.470 0.000 0.000 0.227 81 S C 1.574 176.167 174.600 -0.013 0.000 0.986 81 S CA 0.421 58.624 58.200 0.005 0.000 0.929 81 S CB -0.023 63.188 63.200 0.018 0.000 0.769 81 S HN 0.514 nan 8.310 nan 0.000 0.529 82 G N 1.021 109.800 108.800 -0.034 0.000 2.198 82 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 82 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 82 G C 0.157 175.013 174.900 -0.073 0.000 1.042 82 G CA 0.447 45.517 45.100 -0.051 0.000 0.791 82 G HN 0.573 nan 8.290 nan 0.000 0.502 83 L N -0.843 120.319 121.223 -0.102 0.000 3.017 83 L HA 0.275 4.615 4.340 0.000 0.000 0.255 83 L C 2.266 179.014 176.870 -0.204 0.000 1.247 83 L CA -0.318 54.443 54.840 -0.131 0.000 1.038 83 L CB 0.072 42.044 42.059 -0.145 0.000 1.380 83 L HN 0.160 nan 8.230 nan 0.000 0.548 84 K N 0.204 120.428 120.400 -0.292 0.000 2.015 84 K HA -0.214 4.106 4.320 0.000 0.000 0.216 84 K C 1.573 177.976 176.600 -0.328 0.000 1.052 84 K CA 1.986 58.035 56.287 -0.397 0.000 0.937 84 K CB -0.203 31.887 32.500 -0.682 0.000 0.719 84 K HN 0.253 nan 8.250 nan 0.000 0.446 85 Y N 0.798 121.087 120.300 -0.020 0.000 2.457 85 Y HA -0.065 4.486 4.550 0.000 0.000 0.292 85 Y C 2.143 178.038 175.900 -0.008 0.000 1.125 85 Y CA 0.568 58.657 58.100 -0.019 0.000 1.254 85 Y CB -0.180 38.253 38.460 -0.044 0.000 1.012 85 Y HN 0.104 nan 8.280 nan 0.000 0.555 86 Q N -0.497 119.341 119.800 0.065 0.000 2.302 86 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 86 Q C 2.106 178.066 176.000 -0.067 0.000 0.936 86 Q CA 1.190 57.027 55.803 0.058 0.000 0.886 86 Q CB 0.034 28.814 28.738 0.071 0.000 0.986 86 Q HN 0.420 nan 8.270 nan 0.000 0.487 87 A N -0.435 122.218 122.820 -0.278 0.000 2.026 87 A HA 0.095 4.415 4.320 0.000 0.000 0.201 87 A C 1.607 179.090 177.584 -0.167 0.000 1.318 87 A CA 0.142 51.798 52.037 -0.635 0.000 0.857 87 A CB 0.004 18.425 19.000 -0.965 0.000 0.939 87 A HN 0.143 nan 8.150 nan 0.000 0.476 88 N N 0.831 119.533 118.700 0.003 0.000 2.104 88 N HA -0.105 4.636 4.740 0.000 0.000 0.190 88 N C -0.952 174.797 175.510 0.398 0.000 1.024 88 N CA 1.799 54.979 53.050 0.217 0.000 0.853 88 N CB -1.302 37.386 38.487 0.336 0.000 1.008 88 N HN 0.282 nan 8.380 nan 0.000 0.424 89 P HA -0.091 nan 4.420 nan 0.000 0.215 89 P C 1.086 178.523 177.300 0.229 0.000 1.157 89 P CA 1.724 65.047 63.100 0.371 0.000 0.874 89 P CB -0.126 31.743 31.700 0.281 0.000 0.790 90 A N -0.902 122.054 122.820 0.227 0.000 2.019 90 A HA -0.138 4.182 4.320 0.000 0.000 0.219 90 A C 2.260 180.036 177.584 0.320 0.000 1.164 90 A CA 1.639 53.861 52.037 0.309 0.000 0.644 90 A CB -1.629 17.686 19.000 0.525 0.000 0.805 90 A HN 0.049 nan 8.150 nan 0.000 0.449 91 V N -1.449 118.548 119.914 0.139 0.000 2.283 91 V HA -0.180 3.940 4.120 0.000 0.000 0.243 91 V C 2.209 178.067 176.094 -0.393 0.000 1.039 91 V CA 1.792 63.910 62.300 -0.303 0.000 1.016 91 V CB -1.081 30.355 31.823 -0.644 0.000 0.650 91 V HN 0.533 nan 8.190 nan 0.000 0.449 92 F N 0.923 120.777 119.950 -0.161 0.000 2.087 92 F HA -0.272 4.256 4.527 0.000 0.000 0.299 92 F C 2.497 177.875 175.800 -0.703 0.000 1.100 92 F CA 2.446 60.258 58.000 -0.314 0.000 1.226 92 F CB -0.465 38.438 39.000 -0.162 0.000 0.983 92 F HN 0.056 nan 8.300 nan 0.000 0.479 93 K N 0.169 120.448 120.400 -0.202 0.000 2.097 93 K HA -0.118 4.202 4.320 0.000 0.000 0.205 93 K C 2.196 178.784 176.600 -0.021 0.000 1.050 93 K CA 1.109 57.318 56.287 -0.131 0.000 0.938 93 K CB -0.251 32.119 32.500 -0.217 0.000 0.718 93 K HN 0.212 nan 8.250 nan 0.000 0.442 94 A N 0.523 123.289 122.820 -0.091 0.000 1.898 94 A HA -0.068 4.252 4.320 0.000 0.000 0.216 94 A C 2.189 179.696 177.584 -0.129 0.000 1.181 94 A CA 1.368 53.315 52.037 -0.151 0.000 0.620 94 A CB -0.516 18.183 19.000 -0.501 0.000 0.819 94 A HN 0.153 nan 8.150 nan 0.000 0.442 95 V N -0.802 119.022 119.914 -0.150 0.000 2.343 95 V HA -0.260 3.861 4.120 0.000 0.000 0.247 95 V C 2.452 178.692 176.094 0.243 0.000 1.051 95 V CA 1.775 64.084 62.300 0.014 0.000 1.036 95 V CB -1.111 30.731 31.823 0.032 0.000 0.654 95 V HN 0.626 nan 8.190 nan 0.000 0.451 96 Y N 0.990 121.389 120.300 0.166 0.000 2.181 96 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 96 Y C 2.586 178.559 175.900 0.122 0.000 1.146 96 Y CA 0.998 59.203 58.100 0.175 0.000 1.164 96 Y CB -0.904 37.693 38.460 0.228 0.000 0.982 96 Y HN 0.423 nan 8.280 nan 0.000 0.515 97 E N -0.417 119.941 120.200 0.265 0.000 2.216 97 E HA -0.156 4.194 4.350 0.000 0.000 0.192 97 E C 0.579 177.248 176.600 0.115 0.000 0.988 97 E CA 0.693 57.195 56.400 0.170 0.000 0.834 97 E CB -0.125 29.658 29.700 0.138 0.000 0.772 97 E HN 0.445 nan 8.360 nan 0.000 0.479 98 Q N -1.022 118.836 119.800 0.098 0.000 2.452 98 Q HA -0.290 4.050 4.340 0.000 0.000 0.248 98 Q C 0.826 176.852 176.000 0.042 0.000 0.874 98 Q CA 0.925 56.767 55.803 0.065 0.000 1.208 98 Q CB -1.204 27.580 28.738 0.076 0.000 1.569 98 Q HN 0.227 nan 8.270 nan 0.000 0.579 99 K N 0.463 120.886 120.400 0.040 0.000 2.288 99 K HA 0.073 4.393 4.320 0.000 0.000 0.201 99 K C 1.224 177.837 176.600 0.021 0.000 1.048 99 K CA 1.239 57.547 56.287 0.036 0.000 0.956 99 K CB 0.135 32.665 32.500 0.050 0.000 0.746 99 K HN 0.490 nan 8.250 nan 0.000 0.461 100 I N -2.640 117.928 120.570 -0.003 0.000 2.730 100 I HA 0.365 4.535 4.170 0.000 0.000 0.298 100 I C -0.848 175.244 176.117 -0.042 0.000 1.089 100 I CA -1.324 59.966 61.300 -0.016 0.000 1.041 100 I CB 2.207 40.197 38.000 -0.017 0.000 1.235 100 I HN -0.256 nan 8.210 nan 0.000 0.423 101 R N 3.429 123.912 120.500 -0.028 0.000 2.893 101 R HA 0.243 4.583 4.340 0.000 0.000 0.243 101 R C 0.438 176.703 176.300 -0.059 0.000 1.481 101 R CA -0.430 55.652 56.100 -0.030 0.000 1.250 101 R CB 0.325 30.621 30.300 -0.007 0.000 1.213 101 R HN 0.822 nan 8.270 nan 0.000 0.609 102 L N 2.959 124.111 121.223 -0.119 0.000 2.353 102 L HA -0.071 4.270 4.340 0.000 0.000 0.220 102 L C 1.110 177.921 176.870 -0.099 0.000 1.133 102 L CA 1.677 56.405 54.840 -0.187 0.000 0.798 102 L CB 0.017 41.858 42.059 -0.365 0.000 0.922 102 L HN 0.577 nan 8.230 nan 0.000 0.445 103 E N -0.720 119.448 120.200 -0.053 0.000 2.338 103 E HA -0.135 4.215 4.350 0.000 0.000 0.197 103 E C 0.666 177.281 176.600 0.024 0.000 1.007 103 E CA 0.322 56.714 56.400 -0.014 0.000 0.849 103 E CB -0.243 29.454 29.700 -0.006 0.000 0.774 103 E HN 0.472 nan 8.360 nan 0.000 0.506 104 N N 0.345 119.056 118.700 0.017 0.000 2.444 104 N HA 0.049 4.789 4.740 0.000 0.000 0.271 104 N C 0.741 176.284 175.510 0.055 0.000 1.069 104 N CA -0.229 52.842 53.050 0.035 0.000 0.965 104 N CB 0.704 39.202 38.487 0.018 0.000 1.092 104 N HN -0.099 nan 8.380 nan 0.000 0.476 105 R N 1.980 122.540 120.500 0.100 0.000 2.094 105 R HA -0.204 4.137 4.340 0.000 0.000 0.239 105 R C 1.623 177.926 176.300 0.005 0.000 1.137 105 R CA 2.422 58.597 56.100 0.124 0.000 0.943 105 R CB -0.325 30.087 30.300 0.186 0.000 0.850 105 R HN 0.791 nan 8.270 nan 0.000 0.433 106 S N -0.625 115.086 115.700 0.018 0.000 2.402 106 S HA -0.065 4.405 4.470 0.000 0.000 0.229 106 S C 2.050 176.650 174.600 0.000 0.000 1.021 106 S CA 1.184 59.386 58.200 0.003 0.000 0.974 106 S CB -0.285 62.923 63.200 0.013 0.000 0.800 106 S HN 0.179 nan 8.310 nan 0.000 0.484 107 V N 2.498 122.417 119.914 0.008 0.000 2.358 107 V HA -0.060 4.060 4.120 0.000 0.000 0.246 107 V C 3.148 179.266 176.094 0.039 0.000 1.047 107 V CA 1.525 63.837 62.300 0.021 0.000 1.035 107 V CB -1.483 30.344 31.823 0.007 0.000 0.658 107 V HN 0.648 nan 8.190 nan 0.000 0.452 108 A N 0.669 123.479 122.820 -0.017 0.000 1.883 108 A HA -0.150 4.171 4.320 0.000 0.000 0.217 108 A C 2.435 180.029 177.584 0.017 0.000 1.186 108 A CA 2.185 54.205 52.037 -0.029 0.000 0.624 108 A CB -1.377 17.506 19.000 -0.195 0.000 0.822 108 A HN 0.523 nan 8.150 nan 0.000 0.444 109 G N -0.395 108.333 108.800 -0.120 0.000 2.459 109 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 109 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 109 G C 1.680 176.568 174.900 -0.020 0.000 1.183 109 G CA 1.132 46.172 45.100 -0.100 0.000 0.776 109 G HN 0.558 nan 8.290 nan 0.000 0.552 110 K N -0.719 119.689 120.400 0.014 0.000 2.057 110 K HA -0.150 4.171 4.320 0.000 0.000 0.207 110 K C 2.151 178.779 176.600 0.048 0.000 1.049 110 K CA 1.296 57.595 56.287 0.020 0.000 0.931 110 K CB -0.294 32.224 32.500 0.030 0.000 0.714 110 K HN 0.518 nan 8.250 nan 0.000 0.440 111 W N 1.713 122.970 121.300 -0.072 0.000 2.355 111 W HA -0.232 4.428 4.660 0.000 0.000 0.309 111 W C 2.189 178.671 176.519 -0.063 0.000 1.206 111 W CA 2.220 59.529 57.345 -0.060 0.000 1.284 111 W CB -0.401 29.029 29.460 -0.050 0.000 1.145 111 W HN 0.070 nan 8.180 nan 0.000 0.502 112 A N 0.410 123.154 122.820 -0.126 0.000 1.908 112 A HA -0.195 4.125 4.320 0.000 0.000 0.218 112 A C 2.027 179.361 177.584 -0.417 0.000 1.181 112 A CA 1.816 53.628 52.037 -0.375 0.000 0.627 112 A CB -1.083 17.913 19.000 -0.006 0.000 0.818 112 A HN 0.364 nan 8.150 nan 0.000 0.445 113 L N 0.662 121.735 121.223 -0.251 0.000 2.201 113 L HA -0.105 4.235 4.340 0.000 0.000 0.212 113 L C 2.697 179.404 176.870 -0.270 0.000 1.105 113 L CA 2.221 56.930 54.840 -0.219 0.000 0.775 113 L CB -1.229 40.754 42.059 -0.127 0.000 0.913 113 L HN 0.658 nan 8.230 nan 0.000 0.440 114 S N -1.713 113.807 115.700 -0.301 0.000 2.562 114 S HA -0.055 4.415 4.470 0.000 0.000 0.221 114 S C 0.993 175.358 174.600 -0.391 0.000 0.975 114 S CA -0.152 57.880 58.200 -0.280 0.000 0.918 114 S CB -0.111 62.972 63.200 -0.196 0.000 0.772 114 S HN 0.264 nan 8.310 nan 0.000 0.531 115 Q N 1.714 121.143 119.800 -0.618 0.000 2.296 115 Q HA 0.365 4.705 4.340 0.000 0.000 0.262 115 Q C 0.639 176.269 176.000 -0.618 0.000 0.981 115 Q CA 0.214 55.564 55.803 -0.755 0.000 0.905 115 Q CB 1.021 28.973 28.738 -1.310 0.000 1.186 115 Q HN 0.344 nan 8.270 nan 0.000 0.399 116 K N 1.622 121.776 120.400 -0.409 0.000 2.228 116 K HA 0.056 4.377 4.320 0.000 0.000 0.202 116 K C 1.201 177.654 176.600 -0.246 0.000 1.051 116 K CA 0.957 57.082 56.287 -0.271 0.000 0.960 116 K CB 0.367 32.772 32.500 -0.159 0.000 0.743 116 K HN 0.740 nan 8.250 nan 0.000 0.458 117 G N 0.928 109.563 108.800 -0.275 0.000 3.042 117 G HA2 0.160 4.120 3.960 0.000 0.000 0.212 117 G HA3 0.160 4.120 3.960 0.000 0.000 0.212 117 G C -0.031 174.909 174.900 0.066 0.000 1.166 117 G CA -0.121 44.939 45.100 -0.066 0.000 0.767 117 G HN 0.244 nan 8.290 nan 0.000 0.546 118 F N -2.775 117.127 119.950 -0.079 0.000 2.744 118 F HA 0.452 4.979 4.527 0.000 0.000 0.311 118 F C -1.552 174.197 175.800 -0.085 0.000 1.144 118 F CA -2.151 55.810 58.000 -0.065 0.000 0.938 118 F CB 0.699 39.669 39.000 -0.050 0.000 1.292 118 F HN -0.197 nan 8.300 nan 0.000 0.444 119 D N 1.520 122.030 120.400 0.184 0.000 2.357 119 D HA 0.227 4.867 4.640 0.000 0.000 0.265 119 D C 1.184 177.594 176.300 0.183 0.000 1.334 119 D CA 0.968 55.023 54.000 0.091 0.000 0.984 119 D CB 1.308 42.157 40.800 0.083 0.000 1.077 119 D HN 0.877 nan 8.370 nan 0.000 0.514 120 G N 3.577 112.371 108.800 -0.010 0.000 2.464 120 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 120 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 120 G C 1.543 176.463 174.900 0.032 0.000 1.138 120 G CA 0.223 45.336 45.100 0.021 0.000 0.793 120 G HN 0.408 nan 8.290 nan 0.000 0.539 121 K N 0.221 120.620 120.400 -0.001 0.000 2.057 121 K HA -0.035 4.286 4.320 0.000 0.000 0.207 121 K C 2.384 179.007 176.600 0.037 0.000 1.049 121 K CA 1.274 57.564 56.287 0.006 0.000 0.931 121 K CB -0.089 32.405 32.500 -0.010 0.000 0.714 121 K HN 0.252 nan 8.250 nan 0.000 0.440 122 K N 0.829 121.261 120.400 0.053 0.000 2.057 122 K HA -0.119 4.202 4.320 0.000 0.000 0.206 122 K C 0.995 177.641 176.600 0.077 0.000 1.050 122 K CA 0.450 56.773 56.287 0.059 0.000 0.935 122 K CB -0.114 32.421 32.500 0.058 0.000 0.715 122 K HN -0.066 nan 8.250 nan 0.000 0.439 126 A N -0.025 122.855 122.820 0.100 0.000 1.968 126 A HA -0.125 4.195 4.320 0.000 0.000 0.217 126 A C 1.627 179.278 177.584 0.111 0.000 1.169 126 A CA 1.339 53.428 52.037 0.086 0.000 0.638 126 A CB -0.535 18.508 19.000 0.071 0.000 0.812 126 A HN 0.458 nan 8.150 nan 0.000 0.446 127 Y N 0.496 120.812 120.300 0.027 0.000 2.242 127 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 127 Y C 0.788 176.700 175.900 0.021 0.000 1.137 127 Y CA 1.776 59.892 58.100 0.028 0.000 1.181 127 Y CB 0.269 38.755 38.460 0.042 0.000 0.989 127 Y HN 0.288 nan 8.280 nan 0.000 0.527 128 D N -0.354 120.180 120.400 0.224 0.000 2.368 128 D HA 0.073 4.714 4.640 0.000 0.000 0.218 128 D C 0.256 176.594 176.300 0.064 0.000 1.112 128 D CA 0.320 54.406 54.000 0.145 0.000 0.834 128 D CB 0.002 40.892 40.800 0.150 0.000 0.953 128 D HN 0.197 nan 8.370 nan 0.000 0.505 129 S N 0.468 116.193 115.700 0.042 0.000 2.616 129 S HA 0.353 4.823 4.470 0.000 0.000 0.277 129 S C -1.519 173.079 174.600 -0.002 0.000 1.234 129 S CA -1.059 57.154 58.200 0.021 0.000 1.028 129 S CB 2.603 65.816 63.200 0.022 0.000 0.988 129 S HN -0.214 nan 8.310 nan 0.000 0.522 130 P HA -0.076 nan 4.420 nan 0.000 0.218 130 P C 0.862 178.153 177.300 -0.015 0.000 1.149 130 P CA 1.161 64.256 63.100 -0.008 0.000 0.817 130 P CB 0.016 31.715 31.700 -0.001 0.000 0.785 131 E N 0.634 120.827 120.200 -0.011 0.000 2.070 131 E HA -0.162 4.188 4.350 0.000 0.000 0.197 131 E C 2.292 178.877 176.600 -0.025 0.000 1.004 131 E CA 1.956 58.349 56.400 -0.013 0.000 0.805 131 E CB -1.179 28.517 29.700 -0.006 0.000 0.744 131 E HN 0.243 nan 8.360 nan 0.000 0.451 132 A N 0.611 123.407 122.820 -0.041 0.000 1.929 132 A HA 0.065 4.385 4.320 0.000 0.000 0.216 132 A C 2.325 179.845 177.584 -0.106 0.000 1.176 132 A CA 1.513 53.505 52.037 -0.075 0.000 0.628 132 A CB -0.683 18.255 19.000 -0.104 0.000 0.816 132 A HN 0.275 nan 8.150 nan 0.000 0.444 133 A N 0.090 122.851 122.820 -0.099 0.000 1.902 133 A HA 0.165 4.485 4.320 0.000 0.000 0.217 133 A C 2.499 180.050 177.584 -0.055 0.000 1.181 133 A CA 2.037 54.019 52.037 -0.092 0.000 0.623 133 A CB -1.015 17.945 19.000 -0.068 0.000 0.818 133 A HN 0.995 nan 8.150 nan 0.000 0.443 134 A N -0.043 122.756 122.820 -0.035 0.000 1.877 134 A HA 0.124 4.444 4.320 0.000 0.000 0.216 134 A C 2.529 180.107 177.584 -0.011 0.000 1.186 134 A CA 2.261 54.289 52.037 -0.016 0.000 0.620 134 A CB -1.112 17.883 19.000 -0.008 0.000 0.822 134 A HN 1.107 nan 8.150 nan 0.000 0.443 135 A N -0.234 122.576 122.820 -0.016 0.000 1.933 135 A HA 0.144 4.464 4.320 0.000 0.000 0.218 135 A C 2.496 180.076 177.584 -0.007 0.000 1.175 135 A CA 2.147 54.181 52.037 -0.005 0.000 0.628 135 A CB -0.997 17.997 19.000 -0.009 0.000 0.814 135 A HN 1.081 nan 8.150 nan 0.000 0.444 136 A N -0.429 122.369 122.820 -0.036 0.000 1.877 136 A HA -0.070 4.250 4.320 0.000 0.000 0.216 136 A C 2.209 179.782 177.584 -0.018 0.000 1.186 136 A CA 1.505 53.514 52.037 -0.046 0.000 0.620 136 A CB -0.580 18.363 19.000 -0.094 0.000 0.822 136 A HN 0.498 nan 8.150 nan 0.000 0.443 137 L N -0.660 120.555 121.223 -0.013 0.000 2.056 137 L HA -0.079 4.262 4.340 0.000 0.000 0.207 137 L C 1.603 178.489 176.870 0.028 0.000 1.078 137 L CA 1.266 56.109 54.840 0.004 0.000 0.749 137 L CB -0.430 41.630 42.059 0.000 0.000 0.901 137 L HN 0.467 nan 8.230 nan 0.000 0.433 141 K N 1.150 121.590 120.400 0.067 0.000 2.074 141 K HA -0.098 4.222 4.320 0.000 0.000 0.209 141 K C 1.938 178.596 176.600 0.097 0.000 1.048 141 K CA 1.695 58.018 56.287 0.060 0.000 0.926 141 K CB -0.104 32.433 32.500 0.061 0.000 0.713 141 K HN 0.312 nan 8.250 nan 0.000 0.444 142 L N 0.237 121.576 121.223 0.192 0.000 2.017 142 L HA -0.183 4.157 4.340 0.000 0.000 0.208 142 L C 2.479 179.469 176.870 0.200 0.000 1.073 142 L CA 1.692 56.743 54.840 0.352 0.000 0.745 142 L CB -0.729 41.613 42.059 0.471 0.000 0.894 142 L HN 0.299 nan 8.230 nan 0.000 0.432 143 T N -0.620 113.978 114.554 0.072 0.000 2.684 143 T HA -0.204 4.146 4.350 0.000 0.000 0.267 143 T C 1.730 176.442 174.700 0.020 0.000 1.036 143 T CA 1.563 63.643 62.100 -0.033 0.000 1.148 143 T CB -0.158 68.721 68.868 0.018 0.000 0.863 143 T HN 0.418 nan 8.240 nan 0.000 0.436 144 E N 0.704 120.922 120.200 0.030 0.000 2.046 144 E HA -0.122 4.228 4.350 0.000 0.000 0.190 144 E C 2.390 178.948 176.600 -0.069 0.000 0.982 144 E CA 0.770 57.170 56.400 0.001 0.000 0.800 144 E CB -0.163 29.538 29.700 0.002 0.000 0.756 144 E HN 0.476 nan 8.360 nan 0.000 0.449 145 Q N -0.101 119.612 119.800 -0.144 0.000 2.170 145 Q HA -0.153 4.188 4.340 0.000 0.000 0.203 145 Q C 0.636 176.321 176.000 -0.525 0.000 0.976 145 Q CA 1.314 56.884 55.803 -0.389 0.000 0.858 145 Q CB 0.164 28.549 28.738 -0.588 0.000 0.907 145 Q HN 0.326 nan 8.270 nan 0.000 0.433 146 Y N -0.870 119.411 120.300 -0.031 0.000 2.584 146 Y HA 0.347 4.897 4.550 0.000 0.000 0.254 146 Y C -0.379 175.479 175.900 -0.071 0.000 1.177 146 Y CA -0.510 57.563 58.100 -0.046 0.000 1.216 146 Y CB 0.712 39.148 38.460 -0.041 0.000 1.172 146 Y HN -0.050 nan 8.280 nan 0.000 0.529 147 R N 0.152 120.666 120.500 0.023 0.000 3.251 147 R HA -0.197 4.143 4.340 0.000 0.000 0.249 147 R C -1.281 175.029 176.300 0.016 0.000 0.949 147 R CA 0.341 56.450 56.100 0.015 0.000 0.645 147 R CB -2.696 27.610 30.300 0.010 0.000 1.065 147 R HN 0.268 nan 8.270 nan 0.000 0.452 148 I N 1.740 122.298 120.570 -0.020 0.000 2.294 148 I HA 0.071 4.241 4.170 0.000 0.000 0.295 148 I C 0.821 177.097 176.117 0.266 0.000 1.098 148 I CA 0.238 61.523 61.300 -0.024 0.000 1.277 148 I CB 0.724 38.465 38.000 -0.433 0.000 1.434 148 I HN 0.237 nan 8.210 nan 0.000 0.498 149 D N 2.796 123.316 120.400 0.200 0.000 2.538 149 D HA 0.167 4.807 4.640 0.000 0.000 0.231 149 D C 0.109 176.430 176.300 0.035 0.000 1.229 149 D CA -0.195 53.837 54.000 0.053 0.000 0.828 149 D CB 0.611 41.345 40.800 -0.110 0.000 1.035 149 D HN 0.260 nan 8.370 nan 0.000 0.495 150 S N -0.193 115.744 115.700 0.397 0.000 2.543 150 S HA 0.563 5.033 4.470 0.000 0.000 0.273 150 S C -1.320 173.564 174.600 0.474 0.000 1.152 150 S CA -0.511 57.903 58.200 0.357 0.000 0.910 150 S CB 1.271 64.586 63.200 0.192 0.000 1.105 150 S HN 0.239 nan 8.310 nan 0.000 0.465 151 T N 2.562 117.397 114.554 0.469 0.000 2.848 151 T HA 0.791 5.141 4.350 0.000 0.000 0.285 151 T C -2.855 171.974 174.700 0.216 0.000 0.995 151 T CA -1.383 60.917 62.100 0.335 0.000 0.970 151 T CB 1.236 70.282 68.868 0.296 0.000 0.976 151 T HN 0.512 nan 8.240 nan 0.000 0.441 152 P HA 0.422 nan 4.420 nan 0.000 0.278 152 P C -0.603 176.864 177.300 0.277 0.000 1.238 152 P CA -0.338 62.871 63.100 0.181 0.000 0.794 152 P CB 0.954 32.714 31.700 0.100 0.000 0.955 153 T N -1.424 113.345 114.554 0.359 0.000 2.824 153 T HA 0.500 4.850 4.350 0.000 0.000 0.282 153 T C -0.389 174.552 174.700 0.402 0.000 0.993 153 T CA -0.712 61.636 62.100 0.413 0.000 0.967 153 T CB 1.002 70.065 68.868 0.325 0.000 0.960 153 T HN 0.136 nan 8.240 nan 0.000 0.441 154 V N 4.527 124.649 119.914 0.347 0.000 2.398 154 V HA 0.516 4.636 4.120 0.000 0.000 0.286 154 V C -0.197 175.973 176.094 0.127 0.000 1.026 154 V CA -0.822 61.603 62.300 0.207 0.000 0.868 154 V CB 1.103 33.031 31.823 0.176 0.000 0.982 154 V HN 0.878 nan 8.190 nan 0.000 0.443 155 I N 5.056 125.687 120.570 0.101 0.000 2.433 155 I HA 0.524 4.694 4.170 0.000 0.000 0.292 155 I C -0.604 175.507 176.117 -0.011 0.000 1.001 155 I CA -0.832 60.504 61.300 0.061 0.000 1.119 155 I CB 2.110 40.162 38.000 0.088 0.000 1.289 155 I HN 0.260 nan 8.210 nan 0.000 0.438 156 V N 4.633 124.550 119.914 0.005 0.000 2.417 156 V HA 0.492 4.612 4.120 0.000 0.000 0.291 156 V C 0.985 177.077 176.094 -0.004 0.000 1.024 156 V CA -0.332 61.954 62.300 -0.022 0.000 0.861 156 V CB 1.114 32.929 31.823 -0.013 0.000 0.985 156 V HN 1.078 nan 8.190 nan 0.000 0.436 157 G N 3.506 112.270 108.800 -0.059 0.000 2.233 157 G HA2 -0.050 3.910 3.960 0.000 0.000 0.270 157 G HA3 -0.050 3.910 3.960 0.000 0.000 0.270 157 G C 1.234 176.095 174.900 -0.065 0.000 1.011 157 G CA 0.860 45.933 45.100 -0.044 0.000 0.762 157 G HN 2.329 nan 8.290 nan 0.000 0.511 158 G N -1.289 107.458 108.800 -0.088 0.000 2.189 158 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 158 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 158 G C 0.994 175.801 174.900 -0.154 0.000 0.975 158 G CA 1.649 46.680 45.100 -0.115 0.000 0.644 158 G HN 0.918 nan 8.290 nan 0.000 0.537 159 K N -1.664 118.613 120.400 -0.205 0.000 2.424 159 K HA 0.281 4.601 4.320 0.000 0.000 0.198 159 K C -0.262 176.050 176.600 -0.479 0.000 1.190 159 K CA 0.246 56.275 56.287 -0.431 0.000 0.935 159 K CB 0.803 32.849 32.500 -0.756 0.000 1.087 159 K HN 0.321 nan 8.250 nan 0.000 0.524 160 Y N 1.074 121.380 120.300 0.010 0.000 2.350 160 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 160 Y C -0.364 175.557 175.900 0.036 0.000 0.961 160 Y CA -1.032 57.099 58.100 0.052 0.000 1.100 160 Y CB 1.441 39.899 38.460 -0.002 0.000 1.179 160 Y HN -0.190 nan 8.280 nan 0.000 0.454 161 R N 2.818 123.448 120.500 0.217 0.000 2.255 161 R HA 0.605 4.946 4.340 0.000 0.000 0.326 161 R C -1.179 175.173 176.300 0.086 0.000 0.986 161 R CA -0.595 55.580 56.100 0.126 0.000 0.847 161 R CB 0.832 31.197 30.300 0.109 0.000 1.111 161 R HN 0.596 nan 8.270 nan 0.000 0.452 162 V N 6.545 126.439 119.914 -0.033 0.000 2.655 162 V HA 0.067 4.187 4.120 0.000 0.000 0.300 162 V C 0.682 176.626 176.094 -0.250 0.000 1.044 162 V CA 0.285 62.445 62.300 -0.232 0.000 1.095 162 V CB 0.925 32.403 31.823 -0.576 0.000 0.952 162 V HN 0.672 nan 8.190 nan 0.000 0.485 163 I N 4.984 125.429 120.570 -0.209 0.000 2.312 163 I HA 0.299 4.470 4.170 0.000 0.000 0.290 163 I C -0.469 175.537 176.117 -0.185 0.000 1.008 163 I CA -0.207 61.023 61.300 -0.118 0.000 1.226 163 I CB 0.959 38.945 38.000 -0.024 0.000 1.371 163 I HN 0.459 nan 8.210 nan 0.000 0.468 164 F N 6.080 126.064 119.950 0.058 0.000 2.626 164 F HA 0.104 4.632 4.527 0.000 0.000 0.353 164 F C 1.622 177.453 175.800 0.051 0.000 1.230 164 F CA -0.431 57.601 58.000 0.053 0.000 1.298 164 F CB -0.431 38.603 39.000 0.058 0.000 1.670 164 F HN 0.538 nan 8.300 nan 0.000 0.633 165 N N 0.090 118.876 118.700 0.143 0.000 2.422 165 N HA -0.080 4.661 4.740 0.000 0.000 0.181 165 N C 0.520 176.094 175.510 0.106 0.000 1.080 165 N CA 0.514 53.628 53.050 0.107 0.000 0.893 165 N CB -0.120 38.404 38.487 0.062 0.000 0.973 165 N HN 0.435 nan 8.380 nan 0.000 0.456 166 N N -0.424 118.351 118.700 0.126 0.000 2.299 166 N HA 0.310 5.050 4.740 0.000 0.000 0.246 166 N C 0.089 175.682 175.510 0.138 0.000 1.254 166 N CA 0.356 53.472 53.050 0.110 0.000 0.879 166 N CB 0.870 39.410 38.487 0.089 0.000 1.214 166 N HN 0.373 nan 8.380 nan 0.000 0.510 167 G N 0.457 109.364 108.800 0.177 0.000 2.615 167 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 167 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 167 G C 0.312 175.365 174.900 0.255 0.000 1.339 167 G CA -0.094 45.122 45.100 0.193 0.000 0.884 167 G HN 0.187 nan 8.290 nan 0.000 0.559 168 F N 1.729 121.738 119.950 0.097 0.000 2.014 168 F HA -0.034 4.494 4.527 0.000 0.000 0.295 168 F C 2.728 178.609 175.800 0.135 0.000 1.145 168 F CA 2.897 60.956 58.000 0.098 0.000 1.178 168 F CB -0.232 38.795 39.000 0.044 0.000 0.972 168 F HN 0.488 nan 8.300 nan 0.000 0.476 169 D N -0.347 120.248 120.400 0.326 0.000 2.178 169 D HA -0.116 4.524 4.640 0.000 0.000 0.202 169 D C 2.379 178.748 176.300 0.115 0.000 0.974 169 D CA 1.278 55.402 54.000 0.207 0.000 0.841 169 D CB -1.156 39.780 40.800 0.226 0.000 0.953 169 D HN 0.502 nan 8.370 nan 0.000 0.478 170 G N 1.079 109.954 108.800 0.126 0.000 2.422 170 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 170 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 170 G C 1.715 176.685 174.900 0.115 0.000 1.140 170 G CA 0.867 46.042 45.100 0.125 0.000 0.775 170 G HN 0.401 nan 8.290 nan 0.000 0.545 171 G N 0.892 109.757 108.800 0.107 0.000 2.421 171 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 171 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 171 G C 1.995 176.881 174.900 -0.023 0.000 1.171 171 G CA 2.084 47.228 45.100 0.072 0.000 0.775 171 G HN 0.786 nan 8.290 nan 0.000 0.543 172 V N -0.818 119.058 119.914 -0.063 0.000 2.407 172 V HA -0.175 3.945 4.120 0.000 0.000 0.248 172 V C 2.413 178.504 176.094 -0.005 0.000 1.055 172 V CA 2.585 64.849 62.300 -0.060 0.000 1.049 172 V CB -0.987 30.793 31.823 -0.072 0.000 0.662 172 V HN 0.473 nan 8.190 nan 0.000 0.455 173 H N 1.165 120.207 119.070 -0.048 0.000 2.353 173 H HA -0.081 4.475 4.556 0.000 0.000 0.300 173 H C 2.245 177.534 175.328 -0.065 0.000 1.090 173 H CA 2.561 58.585 56.048 -0.041 0.000 1.327 173 H CB -0.600 29.151 29.762 -0.019 0.000 1.383 173 H HN 0.454 nan 8.280 nan 0.000 0.508 174 T N 0.523 114.985 114.554 -0.154 0.000 2.737 174 T HA -0.089 4.261 4.350 0.000 0.000 0.265 174 T C 2.181 176.737 174.700 -0.240 0.000 1.038 174 T CA 1.553 63.518 62.100 -0.224 0.000 1.144 174 T CB -0.255 68.528 68.868 -0.142 0.000 0.866 174 T HN 0.276 nan 8.240 nan 0.000 0.434 175 I N 0.684 121.145 120.570 -0.182 0.000 2.163 175 I HA -0.204 3.967 4.170 0.000 0.000 0.243 175 I C 2.575 178.594 176.117 -0.162 0.000 1.085 175 I CA 1.437 62.643 61.300 -0.156 0.000 1.347 175 I CB -0.274 37.662 38.000 -0.106 0.000 1.044 175 I HN 0.161 nan 8.210 nan 0.000 0.408 176 K N 0.457 120.762 120.400 -0.159 0.000 2.057 176 K HA -0.190 4.130 4.320 0.000 0.000 0.207 176 K C 2.058 178.544 176.600 -0.190 0.000 1.049 176 K CA 1.424 57.625 56.287 -0.143 0.000 0.931 176 K CB -0.115 32.328 32.500 -0.096 0.000 0.714 176 K HN 0.355 nan 8.250 nan 0.000 0.440 177 E N 0.352 120.379 120.200 -0.289 0.000 2.110 177 E HA -0.176 4.175 4.350 0.000 0.000 0.193 177 E C 1.819 178.244 176.600 -0.293 0.000 0.988 177 E CA 0.690 56.908 56.400 -0.302 0.000 0.804 177 E CB 0.076 29.535 29.700 -0.402 0.000 0.745 177 E HN 0.075 nan 8.360 nan 0.000 0.458 178 L N 0.254 121.290 121.223 -0.311 0.000 2.093 178 L HA -0.130 4.210 4.340 0.000 0.000 0.208 178 L C 2.239 178.980 176.870 -0.215 0.000 1.085 178 L CA 1.130 55.766 54.840 -0.340 0.000 0.755 178 L CB -0.561 41.314 42.059 -0.306 0.000 0.904 178 L HN 0.007 nan 8.230 nan 0.000 0.435 179 V N -0.485 119.335 119.914 -0.158 0.000 2.427 179 V HA -0.245 3.875 4.120 0.000 0.000 0.248 179 V C 2.646 178.683 176.094 -0.096 0.000 1.051 179 V CA 1.467 63.705 62.300 -0.105 0.000 1.048 179 V CB -1.028 30.741 31.823 -0.089 0.000 0.666 179 V HN 0.484 nan 8.190 nan 0.000 0.456 180 A N -0.429 122.321 122.820 -0.118 0.000 1.968 180 A HA -0.200 4.121 4.320 0.000 0.000 0.217 180 A C 2.322 179.840 177.584 -0.111 0.000 1.169 180 A CA 1.858 53.835 52.037 -0.101 0.000 0.638 180 A CB -0.379 18.560 19.000 -0.103 0.000 0.812 180 A HN 0.526 nan 8.150 nan 0.000 0.446 181 K N -0.217 120.082 120.400 -0.168 0.000 2.025 181 K HA -0.076 4.244 4.320 0.000 0.000 0.207 181 K C 1.807 178.344 176.600 -0.104 0.000 1.049 181 K CA 1.575 57.746 56.287 -0.192 0.000 0.933 181 K CB -0.251 32.021 32.500 -0.380 0.000 0.714 181 K HN 0.198 nan 8.250 nan 0.000 0.438 182 V N 1.526 121.399 119.914 -0.067 0.000 2.295 182 V HA -0.248 3.872 4.120 0.000 0.000 0.246 182 V C 2.574 178.671 176.094 0.005 0.000 1.049 182 V CA 2.141 64.454 62.300 0.022 0.000 1.024 182 V CB -0.583 31.265 31.823 0.043 0.000 0.648 182 V HN 0.424 nan 8.190 nan 0.000 0.447 183 R N 0.444 120.933 120.500 -0.017 0.000 2.080 183 R HA -0.277 4.063 4.340 0.000 0.000 0.236 183 R C 2.350 178.645 176.300 -0.009 0.000 1.137 183 R CA 2.417 58.510 56.100 -0.011 0.000 0.943 183 R CB -0.363 29.926 30.300 -0.019 0.000 0.846 183 R HN 0.628 nan 8.270 nan 0.000 0.431 184 E N 0.878 121.065 120.200 -0.020 0.000 2.077 184 E HA -0.256 4.094 4.350 0.000 0.000 0.193 184 E C 1.782 178.379 176.600 -0.005 0.000 0.989 184 E CA 2.073 58.462 56.400 -0.017 0.000 0.800 184 E CB -0.196 29.486 29.700 -0.031 0.000 0.746 184 E HN 0.675 nan 8.360 nan 0.000 0.452 185 E N 0.069 120.269 120.200 0.001 0.000 2.150 185 E HA -0.182 4.168 4.350 0.000 0.000 0.193 185 E C 1.216 177.830 176.600 0.023 0.000 0.985 185 E CA 0.641 57.053 56.400 0.020 0.000 0.814 185 E CB -0.188 29.539 29.700 0.046 0.000 0.752 185 E HN 0.074 nan 8.360 nan 0.000 0.466 186 R N 1.139 121.650 120.500 0.020 0.000 4.263 186 R HA 0.212 4.552 4.340 0.000 0.000 0.248 186 R C -0.378 175.929 176.300 0.012 0.000 1.796 186 R CA 0.057 56.168 56.100 0.018 0.000 1.518 186 R CB 0.220 30.532 30.300 0.020 0.000 1.342 186 R HN 0.064 nan 8.270 nan 0.000 0.706 187 K N 0.000 120.406 120.400 0.010 0.000 2.780 187 K HA 0.000 4.320 4.320 0.000 0.000 0.191 187 K CA 0.000 56.291 56.287 0.007 0.000 0.838 187 K CB 0.000 32.502 32.500 0.004 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543