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 3ixe_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSPEFMDDIF TQCREGNAVA VRLWLDNTEN DLNQGDDHGF SPLHWACREG DATA SEQUENCE RSAVVEMLIM RGARINVMNR GDDTPLHLAA SHGHRDIVQK LLQYKADINA DATA SEQUENCE VNEHGNVPLH YACFWGQDQV AEDLVANGAL VSICNKYGEM PVDKAKAPLR DATA SEQUENCE ELLRERAEKM GQNLNRIPYK D 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -4 G C 0.000 174.878 174.900 -0.037 0.000 0.946 -4 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 -3 S N 2.386 118.057 115.700 -0.048 0.000 2.462 -3 S HA 0.677 5.144 4.470 -0.004 0.000 0.294 -3 S C -1.969 172.557 174.600 -0.124 0.000 1.144 -3 S CA -0.819 57.342 58.200 -0.066 0.000 1.088 -3 S CB 1.979 65.151 63.200 -0.045 0.000 1.009 -3 S HN 0.363 nan 8.310 nan 0.000 0.484 -2 P HA 0.217 nan 4.420 nan 0.000 0.276 -2 P C -0.935 176.074 177.300 -0.485 0.000 1.230 -2 P CA -0.267 62.600 63.100 -0.389 0.000 0.776 -2 P CB 0.616 31.972 31.700 -0.573 0.000 0.888 -1 E N 2.722 122.677 120.200 -0.407 0.000 2.121 -1 E HA 0.254 4.602 4.350 -0.004 0.000 0.255 -1 E C -0.770 175.675 176.600 -0.258 0.000 0.906 -1 E CA -0.715 55.525 56.400 -0.267 0.000 0.745 -1 E CB 0.126 29.758 29.700 -0.114 0.000 1.155 -1 E HN 0.218 nan 8.360 nan 0.000 0.424 0 F N 3.500 123.457 119.950 0.012 0.000 2.518 0 F HA 0.142 4.668 4.527 -0.002 0.000 0.359 0 F C 0.778 176.588 175.800 0.016 0.000 1.118 0 F CA 0.158 58.166 58.000 0.013 0.000 1.287 0 F CB 0.412 39.416 39.000 0.007 0.000 1.132 0 F HN 0.282 nan 8.300 nan 0.000 0.587 1 M N 1.923 121.650 119.600 0.212 0.000 2.591 1 M HA 0.283 4.761 4.480 -0.004 0.000 0.306 1 M C -0.849 175.517 176.300 0.110 0.000 1.190 1 M CA -0.882 54.496 55.300 0.131 0.000 0.889 1 M CB 1.877 34.541 32.600 0.107 0.000 1.728 1 M HN 0.402 nan 8.290 nan 0.000 0.458 2 D N 2.432 122.877 120.400 0.074 0.000 2.351 2 D HA 0.134 4.771 4.640 -0.004 0.000 0.251 2 D C -0.391 175.915 176.300 0.010 0.000 1.137 2 D CA 0.259 54.277 54.000 0.030 0.000 0.879 2 D CB 1.074 41.879 40.800 0.008 0.000 1.181 2 D HN 0.452 nan 8.370 nan 0.000 0.448 3 D N 1.663 122.049 120.400 -0.025 0.000 2.210 3 D HA 0.002 4.639 4.640 -0.004 0.000 0.249 3 D C 1.163 177.306 176.300 -0.262 0.000 1.078 3 D CA -0.646 53.309 54.000 -0.075 0.000 0.875 3 D CB 1.943 42.763 40.800 0.033 0.000 1.175 3 D HN 0.122 nan 8.370 nan 0.000 0.440 4 I N 1.969 122.191 120.570 -0.581 0.000 2.264 4 I HA -0.212 3.956 4.170 -0.004 0.000 0.248 4 I C 1.443 177.152 176.117 -0.680 0.000 1.111 4 I CA 1.236 61.961 61.300 -0.959 0.000 1.382 4 I CB -0.424 36.415 38.000 -1.934 0.000 1.060 4 I HN 0.403 nan 8.210 nan 0.000 0.418 5 F N 0.096 119.894 119.950 -0.252 0.000 2.146 5 F HA -0.150 4.374 4.527 -0.005 0.000 0.298 5 F C 2.560 178.135 175.800 -0.375 0.000 1.096 5 F CA 1.688 59.562 58.000 -0.209 0.000 1.275 5 F CB -1.803 37.130 39.000 -0.111 0.000 1.008 5 F HN -0.041 nan 8.300 nan 0.000 0.480 6 T N -0.475 113.985 114.554 -0.158 0.000 2.746 6 T HA -0.172 4.175 4.350 -0.004 0.000 0.267 6 T C 1.949 176.533 174.700 -0.193 0.000 1.039 6 T CA 1.263 63.232 62.100 -0.217 0.000 1.142 6 T CB -0.240 68.537 68.868 -0.152 0.000 0.866 6 T HN 0.158 nan 8.240 nan 0.000 0.444 7 Q N 0.339 120.028 119.800 -0.185 0.000 2.167 7 Q HA -0.014 4.323 4.340 -0.004 0.000 0.202 7 Q C 2.692 178.610 176.000 -0.137 0.000 0.970 7 Q CA 0.870 56.579 55.803 -0.156 0.000 0.855 7 Q CB -1.049 27.589 28.738 -0.167 0.000 0.911 7 Q HN 0.548 nan 8.270 nan 0.000 0.438 8 C N 0.224 119.437 119.300 -0.146 0.000 2.466 8 C HA -0.015 4.443 4.460 -0.004 0.000 0.278 8 C C 2.743 177.719 174.990 -0.024 0.000 1.288 8 C CA 0.119 59.101 59.018 -0.060 0.000 1.722 8 C CB -0.653 27.092 27.740 0.008 0.000 2.017 8 C HN 0.501 nan 8.230 nan 0.000 0.488 9 R N 0.873 121.317 120.500 -0.095 0.000 2.091 9 R HA -0.151 4.187 4.340 -0.004 0.000 0.238 9 R C 1.900 178.134 176.300 -0.110 0.000 1.136 9 R CA 1.516 57.535 56.100 -0.135 0.000 0.959 9 R CB -0.323 29.752 30.300 -0.376 0.000 0.856 9 R HN 0.672 nan 8.270 nan 0.000 0.437 10 E N -0.944 119.184 120.200 -0.120 0.000 2.371 10 E HA 0.037 4.384 4.350 -0.004 0.000 0.194 10 E C 0.697 177.254 176.600 -0.072 0.000 1.012 10 E CA 0.368 56.710 56.400 -0.096 0.000 0.860 10 E CB 0.428 30.069 29.700 -0.099 0.000 0.811 10 E HN 0.522 nan 8.360 nan 0.000 0.502 11 G N 2.563 111.322 108.800 -0.067 0.000 2.246 11 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.273 11 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.273 11 G C -0.351 174.520 174.900 -0.048 0.000 1.055 11 G CA -0.138 44.930 45.100 -0.053 0.000 0.851 11 G HN 0.129 nan 8.290 nan 0.000 0.500 12 N N 0.597 119.265 118.700 -0.054 0.000 2.508 12 N HA 0.456 5.194 4.740 -0.004 0.000 0.253 12 N C 1.493 176.985 175.510 -0.031 0.000 1.145 12 N CA 0.588 53.612 53.050 -0.042 0.000 0.973 12 N CB 1.083 39.541 38.487 -0.048 0.000 1.305 12 N HN 0.483 nan 8.380 nan 0.000 0.506 13 A N 2.037 124.844 122.820 -0.021 0.000 1.933 13 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 13 A C 2.073 179.659 177.584 0.004 0.000 1.175 13 A CA 1.230 53.261 52.037 -0.009 0.000 0.628 13 A CB -0.282 18.713 19.000 -0.008 0.000 0.814 13 A HN 0.398 nan 8.150 nan 0.000 0.444 14 V N -0.162 119.753 119.914 0.003 0.000 2.295 14 V HA -0.240 3.877 4.120 -0.004 0.000 0.246 14 V C 3.070 179.179 176.094 0.024 0.000 1.049 14 V CA 1.925 64.233 62.300 0.013 0.000 1.024 14 V CB -1.307 30.521 31.823 0.008 0.000 0.648 14 V HN 0.614 nan 8.190 nan 0.000 0.447 15 A N -0.148 122.681 122.820 0.014 0.000 1.908 15 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 15 A C 2.399 180.016 177.584 0.054 0.000 1.181 15 A CA 2.226 54.278 52.037 0.024 0.000 0.627 15 A CB -0.758 18.238 19.000 -0.008 0.000 0.818 15 A HN 0.340 nan 8.150 nan 0.000 0.445 16 V N 0.233 120.162 119.914 0.025 0.000 2.343 16 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 16 V C 2.737 178.921 176.094 0.151 0.000 1.051 16 V CA 2.157 64.488 62.300 0.052 0.000 1.036 16 V CB -0.825 30.995 31.823 -0.005 0.000 0.654 16 V HN 0.600 nan 8.190 nan 0.000 0.451 17 R N 0.053 120.609 120.500 0.093 0.000 2.081 17 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 17 R C 2.231 178.588 176.300 0.094 0.000 1.131 17 R CA 1.699 57.850 56.100 0.086 0.000 0.960 17 R CB -0.575 29.752 30.300 0.046 0.000 0.856 17 R HN 0.482 nan 8.270 nan 0.000 0.436 18 L N -0.993 120.285 121.223 0.093 0.000 2.079 18 L HA -0.203 4.134 4.340 -0.004 0.000 0.210 18 L C 2.384 179.320 176.870 0.110 0.000 1.081 18 L CA 1.518 56.406 54.840 0.080 0.000 0.752 18 L CB -0.574 41.527 42.059 0.070 0.000 0.896 18 L HN 0.311 nan 8.230 nan 0.000 0.433 19 W N 0.693 121.974 121.300 -0.031 0.000 2.381 19 W HA -0.172 4.486 4.660 -0.003 0.000 0.301 19 W C 2.261 178.759 176.519 -0.034 0.000 1.205 19 W CA 1.278 58.599 57.345 -0.040 0.000 1.285 19 W CB -0.102 29.322 29.460 -0.060 0.000 1.133 19 W HN -0.051 nan 8.180 nan 0.000 0.521 20 L N 0.365 121.705 121.223 0.196 0.000 2.131 20 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 20 L C 1.990 178.801 176.870 -0.099 0.000 1.092 20 L CA 1.510 56.365 54.840 0.024 0.000 0.759 20 L CB -0.875 41.260 42.059 0.127 0.000 0.903 20 L HN -0.101 nan 8.230 nan 0.000 0.435 21 D N -0.372 119.994 120.400 -0.056 0.000 2.218 21 D HA -0.136 4.502 4.640 -0.004 0.000 0.204 21 D C 1.034 177.264 176.300 -0.116 0.000 0.976 21 D CA 0.713 54.674 54.000 -0.065 0.000 0.853 21 D CB -0.443 40.340 40.800 -0.029 0.000 0.939 21 D HN 0.128 nan 8.370 nan 0.000 0.481 22 N N 0.984 119.570 118.700 -0.190 0.000 2.466 22 N HA -0.046 4.692 4.740 -0.004 0.000 0.263 22 N C 0.899 176.241 175.510 -0.281 0.000 1.178 22 N CA 0.188 53.097 53.050 -0.234 0.000 0.983 22 N CB 0.380 38.688 38.487 -0.298 0.000 1.331 22 N HN -0.006 nan 8.380 nan 0.000 0.500 23 T N 0.086 114.531 114.554 -0.182 0.000 2.977 23 T HA -0.081 4.266 4.350 -0.004 0.000 0.271 23 T C 0.995 175.596 174.700 -0.165 0.000 1.105 23 T CA 1.068 63.074 62.100 -0.158 0.000 1.116 23 T CB -0.067 68.743 68.868 -0.096 0.000 0.878 23 T HN 0.512 nan 8.240 nan 0.000 0.509 24 E N 0.869 120.964 120.200 -0.175 0.000 2.442 24 E HA 0.117 4.465 4.350 -0.004 0.000 0.195 24 E C 0.202 176.686 176.600 -0.192 0.000 1.030 24 E CA -0.328 55.985 56.400 -0.145 0.000 0.869 24 E CB -0.052 29.585 29.700 -0.105 0.000 0.857 24 E HN 0.677 nan 8.360 nan 0.000 0.505 25 N N 2.010 120.498 118.700 -0.354 0.000 2.454 25 N HA -0.049 4.689 4.740 -0.004 0.000 0.254 25 N C -0.423 174.915 175.510 -0.287 0.000 1.228 25 N CA 0.009 52.764 53.050 -0.490 0.000 0.900 25 N CB 0.459 38.147 38.487 -1.331 0.000 1.089 25 N HN -0.031 nan 8.380 nan 0.000 0.449 26 D N 2.850 123.211 120.400 -0.064 0.000 2.380 26 D HA 0.089 4.726 4.640 -0.004 0.000 0.230 26 D C 1.074 177.511 176.300 0.228 0.000 1.154 26 D CA -0.197 53.844 54.000 0.068 0.000 0.859 26 D CB 0.592 41.459 40.800 0.112 0.000 1.045 26 D HN 0.427 nan 8.370 nan 0.000 0.495 27 L N 3.243 124.577 121.223 0.185 0.000 2.129 27 L HA -0.201 4.136 4.340 -0.004 0.000 0.212 27 L C 1.191 178.226 176.870 0.275 0.000 1.087 27 L CA 1.183 56.207 54.840 0.306 0.000 0.757 27 L CB -0.295 41.867 42.059 0.172 0.000 0.896 27 L HN 0.429 nan 8.230 nan 0.000 0.434 28 N N -1.435 117.390 118.700 0.208 0.000 2.299 28 N HA -0.035 4.702 4.740 -0.004 0.000 0.187 28 N C 0.516 176.159 175.510 0.222 0.000 1.099 28 N CA -0.281 52.879 53.050 0.184 0.000 0.867 28 N CB 0.201 38.763 38.487 0.126 0.000 0.974 28 N HN 0.124 nan 8.380 nan 0.000 0.477 29 Q N 1.630 121.586 119.800 0.260 0.000 2.300 29 Q HA 0.209 4.547 4.340 -0.004 0.000 0.280 29 Q C 0.162 176.399 176.000 0.395 0.000 1.033 29 Q CA 0.089 56.062 55.803 0.284 0.000 0.903 29 Q CB 0.470 29.386 28.738 0.296 0.000 1.195 29 Q HN 0.269 nan 8.270 nan 0.000 0.386 30 G N 3.418 112.393 108.800 0.292 0.000 2.477 30 G HA2 0.371 4.329 3.960 -0.004 0.000 0.304 30 G HA3 0.371 4.329 3.960 -0.004 0.000 0.304 30 G C -0.625 174.320 174.900 0.076 0.000 1.175 30 G CA -0.295 44.947 45.100 0.236 0.000 0.907 30 G HN 0.875 nan 8.290 nan 0.000 0.509 31 D N -0.867 119.323 120.400 -0.349 0.000 2.348 31 D HA 0.031 4.668 4.640 -0.004 0.000 0.272 31 D C 1.337 177.526 176.300 -0.186 0.000 1.237 31 D CA 0.083 53.710 54.000 -0.621 0.000 1.042 31 D CB 0.079 40.261 40.800 -1.031 0.000 1.117 31 D HN 0.360 nan 8.370 nan 0.000 0.548 32 D N -1.559 118.743 120.400 -0.163 0.000 2.221 32 D HA -0.256 4.382 4.640 -0.004 0.000 0.204 32 D C 1.033 177.208 176.300 -0.208 0.000 0.982 32 D CA 1.403 55.308 54.000 -0.159 0.000 0.857 32 D CB -0.582 40.106 40.800 -0.186 0.000 0.934 32 D HN 0.483 nan 8.370 nan 0.000 0.475 33 H N -0.632 118.456 119.070 0.031 0.000 2.505 33 H HA 0.340 4.894 4.556 -0.004 0.000 0.289 33 H C 1.340 176.703 175.328 0.059 0.000 1.052 33 H CA 0.452 56.564 56.048 0.106 0.000 1.156 33 H CB 0.711 30.615 29.762 0.237 0.000 1.507 33 H HN 0.384 nan 8.280 nan 0.000 0.548 34 G N 1.139 109.973 108.800 0.056 0.000 2.162 34 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.260 34 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.260 34 G C 0.040 174.802 174.900 -0.230 0.000 0.976 34 G CA -0.178 44.878 45.100 -0.074 0.000 0.655 34 G HN 0.299 nan 8.290 nan 0.000 0.533 35 F N 2.726 122.454 119.950 -0.370 0.000 2.502 35 F HA 0.436 4.961 4.527 -0.003 0.000 0.371 35 F C 1.531 177.276 175.800 -0.092 0.000 1.083 35 F CA 0.232 57.884 58.000 -0.580 0.000 1.174 35 F CB 0.814 39.223 39.000 -0.985 0.000 1.096 35 F HN 0.276 nan 8.300 nan 0.000 0.545 36 S N 4.064 119.989 115.700 0.375 0.000 2.624 36 S HA 0.285 4.752 4.470 -0.004 0.000 0.263 36 S C -1.879 173.028 174.600 0.511 0.000 1.287 36 S CA -1.207 57.288 58.200 0.491 0.000 0.990 36 S CB 1.270 64.696 63.200 0.377 0.000 0.950 36 S HN 0.314 nan 8.310 nan 0.000 0.561 37 P HA -0.125 nan 4.420 nan 0.000 0.216 37 P C 1.669 179.089 177.300 0.200 0.000 1.157 37 P CA 0.690 63.907 63.100 0.196 0.000 0.880 37 P CB -0.074 31.567 31.700 -0.098 0.000 0.791 38 L N -1.475 119.825 121.223 0.128 0.000 2.083 38 L HA -0.193 4.145 4.340 -0.004 0.000 0.209 38 L C 2.205 179.104 176.870 0.048 0.000 1.083 38 L CA 1.986 56.855 54.840 0.049 0.000 0.752 38 L CB -1.360 40.682 42.059 -0.028 0.000 0.899 38 L HN 0.041 nan 8.230 nan 0.000 0.433 39 H N -2.260 116.838 119.070 0.046 0.000 2.319 39 H HA -0.227 4.327 4.556 -0.004 0.000 0.299 39 H C 1.869 177.228 175.328 0.051 0.000 1.092 39 H CA 2.851 58.876 56.048 -0.038 0.000 1.302 39 H CB -0.361 29.271 29.762 -0.217 0.000 1.373 39 H HN 0.435 nan 8.280 nan 0.000 0.497 40 W N 0.206 121.700 121.300 0.323 0.000 2.381 40 W HA -0.103 4.556 4.660 -0.003 0.000 0.301 40 W C 2.831 179.393 176.519 0.071 0.000 1.205 40 W CA 0.680 58.136 57.345 0.184 0.000 1.285 40 W CB -0.183 29.363 29.460 0.144 0.000 1.133 40 W HN 0.174 nan 8.180 nan 0.000 0.521 41 A N -0.548 122.438 122.820 0.278 0.000 1.908 41 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 41 A C 1.844 179.469 177.584 0.069 0.000 1.181 41 A CA 1.875 53.982 52.037 0.117 0.000 0.627 41 A CB -1.344 17.693 19.000 0.061 0.000 0.818 41 A HN 0.388 nan 8.150 nan 0.000 0.445 42 C N -1.530 117.825 119.300 0.093 0.000 2.453 42 C HA -0.005 4.453 4.460 -0.004 0.000 0.277 42 C C 2.775 177.859 174.990 0.157 0.000 1.262 42 C CA 1.043 60.114 59.018 0.088 0.000 1.718 42 C CB -1.215 26.570 27.740 0.075 0.000 2.031 42 C HN 0.708 nan 8.230 nan 0.000 0.480 43 R N 0.988 121.594 120.500 0.177 0.000 2.091 43 R HA -0.125 4.213 4.340 -0.004 0.000 0.238 43 R C 1.434 177.788 176.300 0.090 0.000 1.136 43 R CA 1.444 57.632 56.100 0.147 0.000 0.959 43 R CB -0.080 30.308 30.300 0.147 0.000 0.856 43 R HN 0.496 nan 8.270 nan 0.000 0.437 44 E N -0.951 119.288 120.200 0.066 0.000 2.463 44 E HA 0.106 4.454 4.350 -0.004 0.000 0.193 44 E C 0.665 177.118 176.600 -0.245 0.000 1.041 44 E CA 0.646 57.034 56.400 -0.020 0.000 0.879 44 E CB 0.835 30.539 29.700 0.006 0.000 0.997 44 E HN 0.556 nan 8.360 nan 0.000 0.478 45 G N 2.775 111.238 108.800 -0.561 0.000 2.198 45 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.257 45 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.257 45 G C 0.031 174.721 174.900 -0.349 0.000 1.042 45 G CA -0.185 44.354 45.100 -0.936 0.000 0.791 45 G HN 0.039 nan 8.290 nan 0.000 0.502 46 R N 0.785 121.173 120.500 -0.187 0.000 3.235 46 R HA 0.400 4.738 4.340 -0.004 0.000 0.232 46 R C 1.502 177.759 176.300 -0.072 0.000 1.475 46 R CA 0.385 56.424 56.100 -0.100 0.000 1.405 46 R CB 0.033 30.297 30.300 -0.060 0.000 1.266 46 R HN 0.271 nan 8.270 nan 0.000 0.650 47 S N 1.374 117.030 115.700 -0.073 0.000 2.365 47 S HA -0.254 4.213 4.470 -0.004 0.000 0.225 47 S C 2.013 176.593 174.600 -0.033 0.000 1.039 47 S CA 1.706 59.880 58.200 -0.044 0.000 1.033 47 S CB 0.020 63.203 63.200 -0.029 0.000 0.887 47 S HN 0.673 nan 8.310 nan 0.000 0.447 48 A N 1.181 123.983 122.820 -0.030 0.000 1.877 48 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 48 A C 2.389 179.958 177.584 -0.025 0.000 1.186 48 A CA 1.653 53.676 52.037 -0.023 0.000 0.620 48 A CB -0.960 18.029 19.000 -0.018 0.000 0.822 48 A HN 0.350 nan 8.150 nan 0.000 0.443 49 V N -0.364 119.534 119.914 -0.026 0.000 2.343 49 V HA -0.222 3.895 4.120 -0.004 0.000 0.247 49 V C 2.569 178.650 176.094 -0.023 0.000 1.051 49 V CA 1.822 64.109 62.300 -0.021 0.000 1.036 49 V CB -0.798 31.011 31.823 -0.023 0.000 0.654 49 V HN 0.368 nan 8.190 nan 0.000 0.451 50 V N 0.141 120.038 119.914 -0.029 0.000 2.252 50 V HA -0.365 3.753 4.120 -0.004 0.000 0.249 50 V C 2.496 178.548 176.094 -0.071 0.000 1.056 50 V CA 2.625 64.902 62.300 -0.038 0.000 1.022 50 V CB -0.602 31.200 31.823 -0.035 0.000 0.641 50 V HN 0.702 nan 8.190 nan 0.000 0.445 51 E N -0.509 119.644 120.200 -0.078 0.000 2.077 51 E HA -0.259 4.089 4.350 -0.004 0.000 0.193 51 E C 2.260 178.801 176.600 -0.100 0.000 0.989 51 E CA 1.725 58.054 56.400 -0.119 0.000 0.800 51 E CB -0.174 29.478 29.700 -0.079 0.000 0.746 51 E HN 0.574 nan 8.360 nan 0.000 0.452 52 M N 0.336 119.907 119.600 -0.049 0.000 2.082 52 M HA -0.229 4.249 4.480 -0.004 0.000 0.258 52 M C 2.380 178.674 176.300 -0.011 0.000 1.069 52 M CA 1.511 56.799 55.300 -0.020 0.000 1.102 52 M CB -0.287 32.316 32.600 0.004 0.000 1.336 52 M HN 0.195 nan 8.290 nan 0.000 0.404 53 L N -0.266 120.952 121.223 -0.009 0.000 2.027 53 L HA -0.193 4.145 4.340 -0.004 0.000 0.206 53 L C 2.381 179.236 176.870 -0.025 0.000 1.074 53 L CA 1.198 56.047 54.840 0.014 0.000 0.745 53 L CB -0.599 41.473 42.059 0.022 0.000 0.898 53 L HN 0.285 nan 8.230 nan 0.000 0.433 54 I N -0.661 119.851 120.570 -0.096 0.000 2.163 54 I HA -0.332 3.835 4.170 -0.004 0.000 0.243 54 I C 2.537 178.569 176.117 -0.142 0.000 1.085 54 I CA 1.262 62.459 61.300 -0.172 0.000 1.347 54 I CB -0.236 37.531 38.000 -0.388 0.000 1.044 54 I HN 0.303 nan 8.210 nan 0.000 0.408 55 M N -0.137 119.384 119.600 -0.132 0.000 2.296 55 M HA -0.111 4.367 4.480 -0.004 0.000 0.265 55 M C 1.891 178.188 176.300 -0.005 0.000 1.064 55 M CA 1.411 56.676 55.300 -0.058 0.000 1.109 55 M CB -1.006 31.569 32.600 -0.041 0.000 1.396 55 M HN 0.188 nan 8.290 nan 0.000 0.430 56 R N -0.153 120.347 120.500 0.001 0.000 2.310 56 R HA 0.221 4.559 4.340 -0.004 0.000 0.202 56 R C 1.070 177.385 176.300 0.024 0.000 0.933 56 R CA 0.725 56.836 56.100 0.018 0.000 1.054 56 R CB -0.398 29.921 30.300 0.032 0.000 0.985 56 R HN 0.552 nan 8.270 nan 0.000 0.489 57 G N 0.496 109.308 108.800 0.021 0.000 2.131 57 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.201 57 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.201 57 G C 0.236 175.157 174.900 0.036 0.000 1.000 57 G CA -0.008 45.112 45.100 0.032 0.000 0.680 57 G HN 0.523 nan 8.290 nan 0.000 0.514 58 A N 0.339 123.179 122.820 0.034 0.000 2.540 58 A HA 0.536 4.853 4.320 -0.004 0.000 0.239 58 A C 0.999 178.602 177.584 0.031 0.000 1.061 58 A CA 0.314 52.378 52.037 0.045 0.000 0.758 58 A CB 0.179 19.207 19.000 0.046 0.000 0.991 58 A HN 0.554 nan 8.150 nan 0.000 0.502 59 R N 2.251 122.773 120.500 0.037 0.000 2.449 59 R HA 0.077 4.415 4.340 -0.004 0.000 0.296 59 R C 0.624 176.927 176.300 0.004 0.000 1.047 59 R CA -0.436 55.681 56.100 0.029 0.000 1.018 59 R CB 0.336 30.658 30.300 0.036 0.000 0.962 59 R HN 0.694 nan 8.270 nan 0.000 0.428 60 I N 1.925 122.500 120.570 0.008 0.000 2.439 60 I HA -0.177 3.990 4.170 -0.004 0.000 0.251 60 I C 0.823 176.921 176.117 -0.031 0.000 1.139 60 I CA 1.118 62.412 61.300 -0.009 0.000 1.438 60 I CB -0.402 37.614 38.000 0.028 0.000 1.085 60 I HN 0.521 nan 8.210 nan 0.000 0.427 61 N N 1.546 120.241 118.700 -0.008 0.000 2.279 61 N HA 0.082 4.819 4.740 -0.004 0.000 0.226 61 N C 0.285 175.799 175.510 0.006 0.000 1.126 61 N CA -0.009 53.042 53.050 0.002 0.000 0.846 61 N CB 0.764 39.266 38.487 0.024 0.000 1.050 61 N HN 0.156 nan 8.380 nan 0.000 0.502 62 V N -0.714 119.187 119.914 -0.022 0.000 2.901 62 V HA 0.125 4.243 4.120 -0.004 0.000 0.307 62 V C 0.607 176.767 176.094 0.109 0.000 1.084 62 V CA -0.061 62.260 62.300 0.034 0.000 1.184 62 V CB 0.359 32.211 31.823 0.048 0.000 0.941 62 V HN 0.040 nan 8.190 nan 0.000 0.493 63 M N 4.033 123.718 119.600 0.142 0.000 2.383 63 M HA 0.448 4.926 4.480 -0.004 0.000 0.325 63 M C -0.027 176.242 176.300 -0.052 0.000 1.092 63 M CA -0.629 54.727 55.300 0.092 0.000 0.961 63 M CB 1.888 34.496 32.600 0.013 0.000 1.672 63 M HN 1.016 nan 8.290 nan 0.000 0.438 64 N N 1.906 120.398 118.700 -0.348 0.000 2.443 64 N HA 0.244 4.981 4.740 -0.004 0.000 0.294 64 N C 0.505 175.827 175.510 -0.314 0.000 1.289 64 N CA -0.413 52.287 53.050 -0.582 0.000 0.966 64 N CB 0.296 37.997 38.487 -1.311 0.000 1.122 64 N HN 0.620 nan 8.380 nan 0.000 0.569 65 R N -1.661 118.693 120.500 -0.244 0.000 2.152 65 R HA 0.007 4.344 4.340 -0.004 0.000 0.232 65 R C 1.379 177.607 176.300 -0.121 0.000 1.117 65 R CA 1.441 57.477 56.100 -0.107 0.000 0.981 65 R CB -0.786 29.521 30.300 0.011 0.000 0.870 65 R HN 0.787 nan 8.270 nan 0.000 0.451 66 G N -0.677 108.014 108.800 -0.182 0.000 3.141 66 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.218 66 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.218 66 G C -0.384 174.386 174.900 -0.218 0.000 1.170 66 G CA 0.233 45.226 45.100 -0.179 0.000 0.769 66 G HN 0.383 nan 8.290 nan 0.000 0.546 67 D N 0.006 120.282 120.400 -0.206 0.000 3.012 67 D HA -0.114 4.523 4.640 -0.004 0.000 0.222 67 D C -0.246 175.927 176.300 -0.211 0.000 1.167 67 D CA 1.017 54.917 54.000 -0.167 0.000 0.854 67 D CB -0.972 39.751 40.800 -0.128 0.000 1.107 67 D HN 0.295 nan 8.370 nan 0.000 0.421 68 D N -0.016 120.207 120.400 -0.295 0.000 2.382 68 D HA 0.272 4.910 4.640 -0.004 0.000 0.245 68 D C 0.874 177.208 176.300 0.057 0.000 1.120 68 D CA 0.293 54.102 54.000 -0.318 0.000 0.890 68 D CB 0.789 41.387 40.800 -0.338 0.000 1.201 68 D HN 0.219 nan 8.370 nan 0.000 0.433 69 T N -0.528 114.218 114.554 0.321 0.000 2.912 69 T HA 0.384 4.732 4.350 -0.004 0.000 0.280 69 T C -1.900 172.841 174.700 0.069 0.000 0.989 69 T CA -1.743 60.480 62.100 0.205 0.000 0.995 69 T CB 1.614 70.592 68.868 0.183 0.000 1.077 69 T HN -0.035 nan 8.240 nan 0.000 0.531 70 P HA -0.094 nan 4.420 nan 0.000 0.216 70 P C 1.611 178.920 177.300 0.014 0.000 1.150 70 P CA 0.448 63.459 63.100 -0.148 0.000 0.843 70 P CB -0.046 31.527 31.700 -0.211 0.000 0.787 71 L N -1.315 119.914 121.223 0.009 0.000 2.046 71 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 71 L C 2.128 179.014 176.870 0.027 0.000 1.077 71 L CA 1.980 56.825 54.840 0.008 0.000 0.747 71 L CB -1.433 40.600 42.059 -0.043 0.000 0.896 71 L HN 0.037 nan 8.230 nan 0.000 0.432 72 H N -0.915 118.191 119.070 0.060 0.000 2.319 72 H HA -0.201 4.353 4.556 -0.004 0.000 0.297 72 H C 2.164 177.499 175.328 0.011 0.000 1.097 72 H CA 2.501 58.583 56.048 0.057 0.000 1.285 72 H CB -0.272 29.488 29.762 -0.003 0.000 1.368 72 H HN 0.306 nan 8.280 nan 0.000 0.495 73 L N -0.494 120.831 121.223 0.170 0.000 2.072 73 L HA -0.105 4.233 4.340 -0.004 0.000 0.205 73 L C 2.797 179.821 176.870 0.256 0.000 1.079 73 L CA 0.803 55.763 54.840 0.200 0.000 0.752 73 L CB -0.511 41.669 42.059 0.201 0.000 0.906 73 L HN 0.332 nan 8.230 nan 0.000 0.436 74 A N 0.182 123.124 122.820 0.203 0.000 1.902 74 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 74 A C 2.517 180.191 177.584 0.151 0.000 1.181 74 A CA 1.809 53.980 52.037 0.224 0.000 0.623 74 A CB -0.667 18.436 19.000 0.173 0.000 0.818 74 A HN 0.399 nan 8.150 nan 0.000 0.443 75 A N -1.133 121.764 122.820 0.129 0.000 1.898 75 A HA -0.047 4.271 4.320 -0.004 0.000 0.216 75 A C 2.465 180.128 177.584 0.131 0.000 1.181 75 A CA 1.978 54.090 52.037 0.124 0.000 0.620 75 A CB -0.929 18.154 19.000 0.138 0.000 0.819 75 A HN 0.508 nan 8.150 nan 0.000 0.442 76 S N -1.126 114.649 115.700 0.124 0.000 2.368 76 S HA -0.166 4.302 4.470 -0.004 0.000 0.225 76 S C 1.643 176.087 174.600 -0.260 0.000 1.030 76 S CA 1.221 59.453 58.200 0.053 0.000 0.999 76 S CB -0.491 62.623 63.200 -0.144 0.000 0.844 76 S HN 0.718 nan 8.310 nan 0.000 0.459 77 H N -0.290 118.696 119.070 -0.141 0.000 2.526 77 H HA 0.260 4.813 4.556 -0.004 0.000 0.274 77 H C 1.515 176.518 175.328 -0.540 0.000 0.999 77 H CA 0.493 56.330 56.048 -0.352 0.000 1.157 77 H CB -0.164 29.414 29.762 -0.307 0.000 1.407 77 H HN 0.551 nan 8.280 nan 0.000 0.568 78 G N 1.904 110.578 108.800 -0.209 0.000 2.221 78 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.265 78 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.265 78 G C -0.278 174.548 174.900 -0.124 0.000 1.041 78 G CA -0.130 44.894 45.100 -0.126 0.000 0.807 78 G HN 0.511 nan 8.290 nan 0.000 0.502 79 H N -0.121 119.003 119.070 0.089 0.000 3.014 79 H HA 0.265 4.818 4.556 -0.005 0.000 0.266 79 H C 1.546 176.910 175.328 0.060 0.000 1.455 79 H CA -0.061 56.028 56.048 0.068 0.000 1.402 79 H CB 0.497 30.299 29.762 0.068 0.000 1.626 79 H HN 0.489 nan 8.280 nan 0.000 0.520 80 R N 2.080 122.668 120.500 0.146 0.000 2.081 80 R HA -0.138 4.199 4.340 -0.004 0.000 0.235 80 R C 1.460 177.816 176.300 0.093 0.000 1.131 80 R CA 1.792 57.952 56.100 0.100 0.000 0.960 80 R CB 0.219 30.564 30.300 0.075 0.000 0.856 80 R HN 0.574 nan 8.270 nan 0.000 0.436 81 D N 0.379 120.835 120.400 0.092 0.000 2.123 81 D HA -0.214 4.423 4.640 -0.004 0.000 0.196 81 D C 1.941 178.284 176.300 0.072 0.000 0.992 81 D CA 1.410 55.452 54.000 0.071 0.000 0.833 81 D CB -0.509 40.324 40.800 0.055 0.000 0.954 81 D HN 0.402 nan 8.370 nan 0.000 0.455 82 I N 0.442 121.064 120.570 0.086 0.000 2.252 82 I HA -0.202 3.966 4.170 -0.004 0.000 0.245 82 I C 2.702 178.868 176.117 0.082 0.000 1.102 82 I CA 0.422 61.767 61.300 0.075 0.000 1.385 82 I CB -0.088 37.960 38.000 0.079 0.000 1.064 82 I HN -0.096 nan 8.210 nan 0.000 0.414 83 V N 0.681 120.654 119.914 0.098 0.000 2.282 83 V HA -0.346 3.772 4.120 -0.004 0.000 0.249 83 V C 2.466 178.603 176.094 0.071 0.000 1.057 83 V CA 1.995 64.343 62.300 0.081 0.000 1.032 83 V CB -0.745 31.126 31.823 0.080 0.000 0.645 83 V HN 0.492 nan 8.190 nan 0.000 0.447 84 Q N -0.540 119.303 119.800 0.072 0.000 2.084 84 Q HA -0.268 4.069 4.340 -0.004 0.000 0.202 84 Q C 2.354 178.409 176.000 0.091 0.000 0.978 84 Q CA 1.702 57.547 55.803 0.069 0.000 0.844 84 Q CB -0.240 28.535 28.738 0.062 0.000 0.898 84 Q HN 0.446 nan 8.270 nan 0.000 0.426 85 K N 1.303 121.763 120.400 0.101 0.000 2.032 85 K HA -0.135 4.182 4.320 -0.004 0.000 0.209 85 K C 1.808 178.518 176.600 0.182 0.000 1.048 85 K CA 1.276 57.650 56.287 0.145 0.000 0.927 85 K CB -0.427 32.118 32.500 0.075 0.000 0.712 85 K HN 0.136 nan 8.250 nan 0.000 0.441 86 L N 0.159 121.447 121.223 0.108 0.000 2.046 86 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 86 L C 2.360 179.296 176.870 0.111 0.000 1.077 86 L CA 1.170 56.069 54.840 0.097 0.000 0.747 86 L CB -0.430 41.660 42.059 0.052 0.000 0.896 86 L HN 0.181 nan 8.230 nan 0.000 0.432 87 L N -0.732 120.542 121.223 0.085 0.000 2.046 87 L HA -0.260 4.078 4.340 -0.004 0.000 0.208 87 L C 2.679 179.583 176.870 0.057 0.000 1.077 87 L CA 1.362 56.238 54.840 0.059 0.000 0.747 87 L CB -0.540 41.544 42.059 0.042 0.000 0.896 87 L HN 0.393 nan 8.230 nan 0.000 0.432 88 Q N -0.366 119.482 119.800 0.080 0.000 2.170 88 Q HA -0.201 4.136 4.340 -0.004 0.000 0.203 88 Q C 1.030 176.973 176.000 -0.095 0.000 0.976 88 Q CA 1.472 57.280 55.803 0.007 0.000 0.858 88 Q CB 0.092 28.850 28.738 0.035 0.000 0.907 88 Q HN 0.489 nan 8.270 nan 0.000 0.433 89 Y N 0.627 120.931 120.300 0.008 0.000 2.645 89 Y HA 0.218 4.765 4.550 -0.004 0.000 0.307 89 Y C -0.261 175.642 175.900 0.005 0.000 1.151 89 Y CA 0.048 58.153 58.100 0.008 0.000 1.291 89 Y CB 0.258 38.723 38.460 0.009 0.000 1.135 89 Y HN -0.005 nan 8.280 nan 0.000 0.523 90 K N -0.738 119.705 120.400 0.071 0.000 3.161 90 K HA -0.191 4.127 4.320 -0.004 0.000 0.270 90 K C 0.216 176.846 176.600 0.049 0.000 1.115 90 K CA 0.307 56.618 56.287 0.041 0.000 0.789 90 K CB -1.602 30.912 32.500 0.023 0.000 1.256 90 K HN 0.368 nan 8.250 nan 0.000 0.492 91 A N 1.499 124.352 122.820 0.055 0.000 2.531 91 A HA 0.039 4.357 4.320 -0.004 0.000 0.236 91 A C 0.388 177.983 177.584 0.019 0.000 1.062 91 A CA 0.141 52.198 52.037 0.034 0.000 0.760 91 A CB 0.302 19.318 19.000 0.027 0.000 0.995 91 A HN 0.307 nan 8.150 nan 0.000 0.501 92 D N 2.129 122.538 120.400 0.015 0.000 2.346 92 D HA 0.025 4.662 4.640 -0.004 0.000 0.267 92 D C 0.851 177.148 176.300 -0.005 0.000 1.320 92 D CA 0.105 54.113 54.000 0.012 0.000 0.951 92 D CB 0.094 40.909 40.800 0.024 0.000 1.079 92 D HN 0.448 nan 8.370 nan 0.000 0.509 93 I N 3.498 124.065 120.570 -0.004 0.000 2.676 93 I HA -0.136 4.031 4.170 -0.004 0.000 0.259 93 I C 0.762 176.867 176.117 -0.021 0.000 1.194 93 I CA 0.606 61.896 61.300 -0.016 0.000 1.473 93 I CB 0.191 38.189 38.000 -0.005 0.000 1.096 93 I HN 0.288 nan 8.210 nan 0.000 0.443 94 N N 1.482 120.182 118.700 0.001 0.000 2.328 94 N HA 0.237 4.975 4.740 -0.004 0.000 0.247 94 N C -0.067 175.476 175.510 0.055 0.000 1.165 94 N CA 0.040 53.104 53.050 0.024 0.000 0.873 94 N CB 0.634 39.139 38.487 0.029 0.000 1.125 94 N HN 0.143 nan 8.380 nan 0.000 0.513 95 A N 1.037 123.883 122.820 0.043 0.000 2.520 95 A HA 0.305 4.622 4.320 -0.004 0.000 0.245 95 A C 0.720 178.456 177.584 0.255 0.000 1.072 95 A CA -0.232 51.877 52.037 0.120 0.000 0.761 95 A CB 0.158 19.230 19.000 0.120 0.000 1.004 95 A HN 0.103 nan 8.150 nan 0.000 0.499 96 V N 1.939 121.986 119.914 0.222 0.000 2.483 96 V HA 0.593 4.710 4.120 -0.004 0.000 0.295 96 V C 0.048 176.204 176.094 0.103 0.000 1.035 96 V CA -0.992 61.431 62.300 0.204 0.000 0.896 96 V CB 1.101 33.002 31.823 0.129 0.000 0.986 96 V HN 1.021 nan 8.190 nan 0.000 0.447 97 N N 2.984 121.684 118.700 -0.001 0.000 2.431 97 N HA 0.169 4.907 4.740 -0.004 0.000 0.289 97 N C 0.923 176.333 175.510 -0.167 0.000 1.277 97 N CA -0.038 52.914 53.050 -0.163 0.000 0.972 97 N CB 0.122 38.413 38.487 -0.326 0.000 1.143 97 N HN 0.845 nan 8.380 nan 0.000 0.578 98 E N -1.922 118.121 120.200 -0.262 0.000 2.333 98 E HA -0.202 4.145 4.350 -0.004 0.000 0.198 98 E C 0.349 176.681 176.600 -0.448 0.000 1.007 98 E CA 1.147 57.339 56.400 -0.347 0.000 0.845 98 E CB -0.423 29.032 29.700 -0.409 0.000 0.766 98 E HN 0.551 nan 8.360 nan 0.000 0.507 99 H N -0.264 118.708 119.070 -0.162 0.000 2.551 99 H HA 0.224 4.777 4.556 -0.004 0.000 0.271 99 H C 1.278 176.286 175.328 -0.533 0.000 0.984 99 H CA 0.543 56.420 56.048 -0.284 0.000 1.164 99 H CB 1.130 30.855 29.762 -0.061 0.000 1.437 99 H HN 0.442 nan 8.280 nan 0.000 0.550 100 G N 1.500 110.113 108.800 -0.311 0.000 2.148 100 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.254 100 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.254 100 G C 0.040 174.847 174.900 -0.155 0.000 0.981 100 G CA -0.059 44.875 45.100 -0.277 0.000 0.670 100 G HN 0.280 nan 8.290 nan 0.000 0.528 101 N N 0.227 118.842 118.700 -0.141 0.000 2.520 101 N HA 0.494 5.232 4.740 -0.004 0.000 0.273 101 N C 0.751 176.472 175.510 0.352 0.000 1.155 101 N CA 0.477 53.444 53.050 -0.139 0.000 0.967 101 N CB 1.825 40.172 38.487 -0.234 0.000 1.092 101 N HN 0.761 nan 8.380 nan 0.000 0.457 102 V N 0.790 121.031 119.914 0.545 0.000 3.096 102 V HA 0.478 4.596 4.120 -0.004 0.000 0.319 102 V C -1.769 174.528 176.094 0.338 0.000 1.082 102 V CA -1.787 60.750 62.300 0.395 0.000 1.022 102 V CB 1.390 33.330 31.823 0.194 0.000 1.103 102 V HN 0.378 nan 8.190 nan 0.000 0.455 103 P HA -0.128 nan 4.420 nan 0.000 0.217 103 P C 1.719 179.136 177.300 0.194 0.000 1.148 103 P CA 1.027 64.172 63.100 0.076 0.000 0.828 103 P CB 0.057 31.680 31.700 -0.130 0.000 0.783 104 L N -1.266 120.008 121.223 0.084 0.000 2.083 104 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 104 L C 2.146 179.020 176.870 0.007 0.000 1.083 104 L CA 1.947 56.803 54.840 0.026 0.000 0.752 104 L CB -1.333 40.694 42.059 -0.052 0.000 0.899 104 L HN 0.035 nan 8.230 nan 0.000 0.433 105 H N -2.199 116.860 119.070 -0.018 0.000 2.321 105 H HA -0.243 4.310 4.556 -0.004 0.000 0.295 105 H C 1.856 177.094 175.328 -0.150 0.000 1.102 105 H CA 2.826 58.773 56.048 -0.169 0.000 1.266 105 H CB -0.282 29.243 29.762 -0.395 0.000 1.363 105 H HN 0.395 nan 8.280 nan 0.000 0.492 106 Y N -0.494 119.980 120.300 0.290 0.000 2.220 106 Y HA -0.048 4.500 4.550 -0.004 0.000 0.291 106 Y C 2.631 178.728 175.900 0.329 0.000 1.129 106 Y CA 0.654 58.957 58.100 0.339 0.000 1.161 106 Y CB -0.562 38.099 38.460 0.336 0.000 0.997 106 Y HN 0.234 nan 8.280 nan 0.000 0.522 107 A N -0.633 122.394 122.820 0.346 0.000 1.908 107 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 107 A C 2.310 179.999 177.584 0.175 0.000 1.181 107 A CA 1.972 54.147 52.037 0.229 0.000 0.627 107 A CB -1.455 17.631 19.000 0.144 0.000 0.818 107 A HN 0.574 nan 8.150 nan 0.000 0.445 108 C N -2.353 117.022 119.300 0.126 0.000 2.462 108 C HA -0.027 4.431 4.460 -0.004 0.000 0.278 108 C C 2.398 177.429 174.990 0.069 0.000 1.253 108 C CA 0.896 59.956 59.018 0.069 0.000 1.713 108 C CB -1.571 26.181 27.740 0.020 0.000 2.049 108 C HN 0.685 nan 8.230 nan 0.000 0.477 109 F N 0.162 120.051 119.950 -0.101 0.000 2.120 109 F HA -0.173 4.351 4.527 -0.004 0.000 0.300 109 F C 1.650 177.210 175.800 -0.399 0.000 1.095 109 F CA 1.505 59.327 58.000 -0.297 0.000 1.249 109 F CB -0.429 38.319 39.000 -0.419 0.000 0.995 109 F HN 0.367 nan 8.300 nan 0.000 0.480 110 W N 0.288 121.595 121.300 0.013 0.000 3.388 110 W HA 0.355 5.013 4.660 -0.004 0.000 0.324 110 W C 1.480 177.953 176.519 -0.077 0.000 1.250 110 W CA 0.396 57.684 57.345 -0.095 0.000 1.809 110 W CB -0.332 29.127 29.460 -0.002 0.000 1.083 110 W HN 0.209 nan 8.180 nan 0.000 0.685 111 G N 1.609 110.455 108.800 0.076 0.000 2.356 111 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.296 111 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.296 111 G C 0.300 175.250 174.900 0.083 0.000 1.022 111 G CA -0.257 44.874 45.100 0.051 0.000 0.961 111 G HN 0.260 nan 8.290 nan 0.000 0.510 112 Q N 0.295 120.163 119.800 0.113 0.000 2.844 112 Q HA 0.207 4.544 4.340 -0.004 0.000 0.235 112 Q C 0.760 176.800 176.000 0.065 0.000 1.336 112 Q CA -0.259 55.598 55.803 0.089 0.000 1.026 112 Q CB 0.584 29.384 28.738 0.103 0.000 1.513 112 Q HN 0.422 nan 8.270 nan 0.000 0.577 113 D N 1.197 121.626 120.400 0.048 0.000 2.104 113 D HA -0.197 4.440 4.640 -0.004 0.000 0.194 113 D C 1.483 177.803 176.300 0.033 0.000 0.994 113 D CA 1.620 55.640 54.000 0.034 0.000 0.830 113 D CB 0.328 41.143 40.800 0.025 0.000 0.959 113 D HN 0.464 nan 8.370 nan 0.000 0.452 114 Q N -0.122 119.699 119.800 0.035 0.000 2.172 114 Q HA -0.025 4.312 4.340 -0.004 0.000 0.200 114 Q C 2.332 178.355 176.000 0.039 0.000 0.964 114 Q CA 0.433 56.256 55.803 0.033 0.000 0.855 114 Q CB 0.170 28.928 28.738 0.033 0.000 0.918 114 Q HN 0.122 nan 8.270 nan 0.000 0.444 115 V N 1.003 120.945 119.914 0.047 0.000 2.295 115 V HA -0.299 3.819 4.120 -0.004 0.000 0.246 115 V C 2.252 178.376 176.094 0.049 0.000 1.049 115 V CA 1.917 64.250 62.300 0.054 0.000 1.024 115 V CB -0.924 30.939 31.823 0.067 0.000 0.648 115 V HN 0.419 nan 8.190 nan 0.000 0.447 116 A N -0.550 122.300 122.820 0.048 0.000 1.902 116 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 116 A C 2.172 179.770 177.584 0.023 0.000 1.181 116 A CA 1.895 53.954 52.037 0.037 0.000 0.623 116 A CB -0.488 18.532 19.000 0.034 0.000 0.818 116 A HN 0.624 nan 8.150 nan 0.000 0.443 117 E N -0.190 120.023 120.200 0.022 0.000 2.058 117 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 117 E C 1.531 178.142 176.600 0.017 0.000 0.997 117 E CA 1.282 57.692 56.400 0.016 0.000 0.801 117 E CB -0.277 29.434 29.700 0.017 0.000 0.746 117 E HN 0.531 nan 8.360 nan 0.000 0.450 118 D N 0.684 121.098 120.400 0.024 0.000 2.149 118 D HA -0.143 4.495 4.640 -0.004 0.000 0.198 118 D C 2.061 178.374 176.300 0.021 0.000 0.990 118 D CA 0.808 54.823 54.000 0.025 0.000 0.839 118 D CB -0.194 40.626 40.800 0.033 0.000 0.948 118 D HN 0.146 nan 8.370 nan 0.000 0.460 119 L N 0.056 121.291 121.223 0.021 0.000 2.005 119 L HA -0.133 4.204 4.340 -0.004 0.000 0.207 119 L C 2.559 179.432 176.870 0.005 0.000 1.072 119 L CA 0.632 55.480 54.840 0.014 0.000 0.744 119 L CB -0.460 41.608 42.059 0.016 0.000 0.895 119 L HN -0.065 nan 8.230 nan 0.000 0.433 120 V N 0.285 120.201 119.914 0.003 0.000 2.332 120 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 120 V C 2.735 178.829 176.094 0.000 0.000 1.055 120 V CA 1.791 64.090 62.300 -0.003 0.000 1.038 120 V CB -1.026 30.794 31.823 -0.005 0.000 0.651 120 V HN 0.503 nan 8.190 nan 0.000 0.450 121 A N -0.107 122.715 122.820 0.004 0.000 2.076 121 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 121 A C 1.807 179.393 177.584 0.004 0.000 1.160 121 A CA 1.797 53.837 52.037 0.005 0.000 0.653 121 A CB -0.453 18.551 19.000 0.008 0.000 0.801 121 A HN 0.639 nan 8.150 nan 0.000 0.455 122 N N -1.404 117.299 118.700 0.005 0.000 2.234 122 N HA 0.237 4.975 4.740 -0.004 0.000 0.227 122 N C 0.763 176.273 175.510 0.001 0.000 1.151 122 N CA 0.801 53.853 53.050 0.004 0.000 0.865 122 N CB 0.919 39.410 38.487 0.007 0.000 1.066 122 N HN 0.576 nan 8.380 nan 0.000 0.515 123 G N 0.556 109.355 108.800 -0.000 0.000 2.138 123 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.193 123 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.193 123 G C 0.151 175.049 174.900 -0.003 0.000 0.998 123 G CA -0.081 45.018 45.100 -0.002 0.000 0.668 123 G HN 0.465 nan 8.290 nan 0.000 0.516 124 A N 0.764 123.581 122.820 -0.005 0.000 2.451 124 A HA 0.631 4.949 4.320 -0.004 0.000 0.266 124 A C 0.861 178.434 177.584 -0.017 0.000 1.119 124 A CA 0.022 52.053 52.037 -0.010 0.000 0.786 124 A CB 0.165 19.158 19.000 -0.012 0.000 1.061 124 A HN 0.870 nan 8.150 nan 0.000 0.503 125 L N 3.589 124.802 121.223 -0.017 0.000 2.410 125 L HA 0.126 4.464 4.340 -0.004 0.000 0.273 125 L C 1.535 178.378 176.870 -0.045 0.000 1.152 125 L CA -0.430 54.398 54.840 -0.021 0.000 0.855 125 L CB 0.961 43.015 42.059 -0.009 0.000 1.129 125 L HN 0.752 nan 8.230 nan 0.000 0.463 126 V N -1.414 118.474 119.914 -0.044 0.000 3.235 126 V HA 0.017 4.134 4.120 -0.004 0.000 0.259 126 V C 1.331 177.384 176.094 -0.069 0.000 1.133 126 V CA 0.866 63.128 62.300 -0.063 0.000 1.128 126 V CB 0.534 32.331 31.823 -0.044 0.000 0.757 126 V HN 0.781 nan 8.190 nan 0.000 0.469 127 S N 0.207 115.882 115.700 -0.042 0.000 2.593 127 S HA 0.469 4.936 4.470 -0.004 0.000 0.236 127 S C 0.523 175.119 174.600 -0.006 0.000 0.991 127 S CA -0.315 57.870 58.200 -0.025 0.000 0.963 127 S CB -0.014 63.178 63.200 -0.013 0.000 0.865 127 S HN 0.594 nan 8.310 nan 0.000 0.488 128 I N 2.672 123.237 120.570 -0.007 0.000 2.363 128 I HA 0.180 4.347 4.170 -0.004 0.000 0.292 128 I C -0.273 175.898 176.117 0.091 0.000 1.075 128 I CA -0.499 60.825 61.300 0.041 0.000 1.333 128 I CB -0.055 37.976 38.000 0.052 0.000 1.415 128 I HN 0.154 nan 8.210 nan 0.000 0.502 129 C N 7.272 126.632 119.300 0.101 0.000 2.662 129 C HA 0.098 4.556 4.460 -0.004 0.000 0.420 129 C C 0.796 175.860 174.990 0.123 0.000 1.314 129 C CA -0.675 58.415 59.018 0.120 0.000 1.963 129 C CB -0.609 27.185 27.740 0.091 0.000 2.686 129 C HN 0.884 nan 8.230 nan 0.000 0.609 130 N N 2.319 121.042 118.700 0.038 0.000 2.285 130 N HA 0.079 4.816 4.740 -0.004 0.000 0.262 130 N C 0.468 175.736 175.510 -0.402 0.000 1.299 130 N CA -0.282 52.627 53.050 -0.235 0.000 0.930 130 N CB 0.242 38.434 38.487 -0.492 0.000 1.157 130 N HN 0.590 nan 8.380 nan 0.000 0.532 131 K N -1.472 118.410 120.400 -0.863 0.000 2.442 131 K HA -0.093 4.224 4.320 -0.004 0.000 0.198 131 K C 0.004 176.196 176.600 -0.680 0.000 1.044 131 K CA 1.110 56.751 56.287 -1.076 0.000 0.948 131 K CB -0.325 31.378 32.500 -1.328 0.000 0.762 131 K HN 0.517 nan 8.250 nan 0.000 0.472 132 Y N -0.670 119.551 120.300 -0.132 0.000 2.681 132 Y HA 0.297 4.845 4.550 -0.004 0.000 0.267 132 Y C 1.191 177.064 175.900 -0.045 0.000 1.166 132 Y CA -0.590 57.461 58.100 -0.081 0.000 1.209 132 Y CB 0.384 38.779 38.460 -0.108 0.000 1.161 132 Y HN 0.119 nan 8.280 nan 0.000 0.534 133 G N 0.217 109.038 108.800 0.035 0.000 2.159 133 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.256 133 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.256 133 G C -0.087 174.845 174.900 0.054 0.000 0.977 133 G CA -0.136 44.996 45.100 0.053 0.000 0.652 133 G HN 0.420 nan 8.290 nan 0.000 0.531 134 E N 0.406 120.639 120.200 0.055 0.000 2.156 134 E HA 0.557 4.905 4.350 -0.004 0.000 0.279 134 E C 0.727 177.441 176.600 0.190 0.000 0.965 134 E CA -0.520 55.929 56.400 0.082 0.000 0.789 134 E CB 0.932 30.662 29.700 0.050 0.000 1.098 134 E HN 0.410 nan 8.360 nan 0.000 0.397 135 M N 3.345 123.012 119.600 0.111 0.000 2.247 135 M HA 0.153 4.631 4.480 -0.004 0.000 0.326 135 M C -1.680 174.541 176.300 -0.131 0.000 1.134 135 M CA -1.850 53.469 55.300 0.033 0.000 1.136 135 M CB 0.486 33.076 32.600 -0.017 0.000 1.454 135 M HN 0.186 nan 8.290 nan 0.000 0.467 136 P HA -0.175 nan 4.420 nan 0.000 0.215 136 P C 1.338 178.512 177.300 -0.210 0.000 1.157 136 P CA 1.356 64.072 63.100 -0.641 0.000 0.874 136 P CB -0.232 31.149 31.700 -0.532 0.000 0.790 137 V N -3.440 116.394 119.914 -0.133 0.000 3.141 137 V HA -0.110 4.008 4.120 -0.004 0.000 0.265 137 V C 1.574 177.649 176.094 -0.031 0.000 1.126 137 V CA 1.768 64.030 62.300 -0.063 0.000 1.141 137 V CB -1.424 30.371 31.823 -0.048 0.000 0.743 137 V HN -0.022 nan 8.190 nan 0.000 0.492 138 D N 1.067 121.454 120.400 -0.023 0.000 2.263 138 D HA -0.073 4.565 4.640 -0.004 0.000 0.208 138 D C 1.876 178.188 176.300 0.020 0.000 0.971 138 D CA 0.992 54.995 54.000 0.004 0.000 0.867 138 D CB -0.020 40.791 40.800 0.019 0.000 0.929 138 D HN 0.428 nan 8.370 nan 0.000 0.492 139 K N 0.301 120.720 120.400 0.031 0.000 2.393 139 K HA 0.230 4.548 4.320 -0.004 0.000 0.193 139 K C 0.651 177.284 176.600 0.056 0.000 1.026 139 K CA -0.082 56.256 56.287 0.085 0.000 1.064 139 K CB 0.236 32.807 32.500 0.118 0.000 0.833 139 K HN -0.006 nan 8.250 nan 0.000 0.521 140 A N 1.497 124.323 122.820 0.010 0.000 2.286 140 A HA 0.338 4.656 4.320 -0.004 0.000 0.286 140 A C -0.128 177.443 177.584 -0.022 0.000 1.097 140 A CA -0.433 51.597 52.037 -0.011 0.000 0.821 140 A CB 0.459 19.452 19.000 -0.012 0.000 1.076 140 A HN 0.085 nan 8.150 nan 0.000 0.490 141 K N 0.525 120.905 120.400 -0.034 0.000 2.319 141 K HA 0.321 4.638 4.320 -0.004 0.000 0.265 141 K C 1.378 177.966 176.600 -0.020 0.000 1.000 141 K CA 0.350 56.618 56.287 -0.031 0.000 0.943 141 K CB 0.643 33.122 32.500 -0.035 0.000 0.950 141 K HN 0.727 nan 8.250 nan 0.000 0.485 142 A N 3.955 126.765 122.820 -0.017 0.000 1.917 142 A HA -0.131 4.187 4.320 -0.004 0.000 0.219 142 A C -0.693 176.885 177.584 -0.010 0.000 1.182 142 A CA 1.498 53.528 52.037 -0.012 0.000 0.633 142 A CB -1.304 17.689 19.000 -0.011 0.000 0.819 142 A HN 0.626 nan 8.150 nan 0.000 0.448 143 P HA -0.114 nan 4.420 nan 0.000 0.216 143 P C 1.661 178.958 177.300 -0.006 0.000 1.153 143 P CA 0.786 63.882 63.100 -0.007 0.000 0.848 143 P CB -0.078 31.618 31.700 -0.006 0.000 0.787 144 L N -0.022 121.197 121.223 -0.007 0.000 2.017 144 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 144 L C 2.531 179.397 176.870 -0.007 0.000 1.073 144 L CA 1.787 56.624 54.840 -0.004 0.000 0.745 144 L CB -1.026 41.031 42.059 -0.003 0.000 0.894 144 L HN -0.231 nan 8.230 nan 0.000 0.432 145 R N -0.344 120.150 120.500 -0.011 0.000 2.113 145 R HA -0.250 4.088 4.340 -0.004 0.000 0.244 145 R C 2.169 178.462 176.300 -0.011 0.000 1.142 145 R CA 2.343 58.435 56.100 -0.014 0.000 0.953 145 R CB -0.302 29.989 30.300 -0.014 0.000 0.860 145 R HN 0.549 nan 8.270 nan 0.000 0.438 146 E N -0.062 120.133 120.200 -0.009 0.000 2.106 146 E HA -0.176 4.172 4.350 -0.004 0.000 0.192 146 E C 1.953 178.549 176.600 -0.006 0.000 0.984 146 E CA 0.867 57.263 56.400 -0.007 0.000 0.806 146 E CB -0.038 29.659 29.700 -0.006 0.000 0.750 146 E HN 0.172 nan 8.360 nan 0.000 0.458 147 L N 0.697 121.918 121.223 -0.004 0.000 2.017 147 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 147 L C 2.037 178.905 176.870 -0.003 0.000 1.073 147 L CA 1.583 56.422 54.840 -0.002 0.000 0.745 147 L CB -0.399 41.660 42.059 -0.000 0.000 0.894 147 L HN 0.163 nan 8.230 nan 0.000 0.432 148 L N -1.583 119.636 121.223 -0.006 0.000 2.072 148 L HA -0.164 4.174 4.340 -0.004 0.000 0.205 148 L C 2.667 179.531 176.870 -0.011 0.000 1.079 148 L CA 0.921 55.756 54.840 -0.009 0.000 0.752 148 L CB -0.458 41.593 42.059 -0.014 0.000 0.906 148 L HN 0.176 nan 8.230 nan 0.000 0.436 149 R N -0.074 120.419 120.500 -0.012 0.000 2.096 149 R HA -0.202 4.136 4.340 -0.004 0.000 0.235 149 R C 2.245 178.540 176.300 -0.008 0.000 1.127 149 R CA 1.487 57.580 56.100 -0.012 0.000 0.968 149 R CB -0.235 30.058 30.300 -0.011 0.000 0.861 149 R HN 0.396 nan 8.270 nan 0.000 0.440 150 E N 0.880 121.076 120.200 -0.006 0.000 2.051 150 E HA -0.243 4.104 4.350 -0.004 0.000 0.192 150 E C 2.126 178.724 176.600 -0.004 0.000 0.991 150 E CA 1.086 57.483 56.400 -0.004 0.000 0.799 150 E CB 0.034 29.732 29.700 -0.003 0.000 0.748 150 E HN 0.175 nan 8.360 nan 0.000 0.449 151 R N 0.065 120.563 120.500 -0.003 0.000 2.083 151 R HA -0.172 4.166 4.340 -0.004 0.000 0.237 151 R C 2.271 178.568 176.300 -0.004 0.000 1.137 151 R CA 1.506 57.605 56.100 -0.003 0.000 0.951 151 R CB -0.335 29.964 30.300 -0.001 0.000 0.851 151 R HN 0.206 nan 8.270 nan 0.000 0.434 152 A N 0.700 123.516 122.820 -0.006 0.000 1.902 152 A HA -0.227 4.090 4.320 -0.004 0.000 0.217 152 A C 1.971 179.551 177.584 -0.006 0.000 1.181 152 A CA 1.789 53.822 52.037 -0.008 0.000 0.623 152 A CB -0.569 18.424 19.000 -0.012 0.000 0.818 152 A HN 0.556 nan 8.150 nan 0.000 0.443 153 E N 0.425 120.621 120.200 -0.006 0.000 2.038 153 E HA -0.242 4.105 4.350 -0.004 0.000 0.195 153 E C 1.995 178.593 176.600 -0.004 0.000 1.000 153 E CA 2.041 58.439 56.400 -0.005 0.000 0.803 153 E CB -0.291 29.406 29.700 -0.005 0.000 0.750 153 E HN 0.573 nan 8.360 nan 0.000 0.448 154 K N -0.533 119.865 120.400 -0.003 0.000 2.152 154 K HA -0.108 4.210 4.320 -0.004 0.000 0.206 154 K C 1.828 178.427 176.600 -0.002 0.000 1.048 154 K CA 1.629 57.914 56.287 -0.002 0.000 0.933 154 K CB -0.085 32.414 32.500 -0.002 0.000 0.721 154 K HN 0.280 nan 8.250 nan 0.000 0.447 155 M N -0.902 118.696 119.600 -0.003 0.000 2.561 155 M HA 0.097 4.575 4.480 -0.004 0.000 0.238 155 M C 0.823 177.121 176.300 -0.003 0.000 1.131 155 M CA 0.799 56.097 55.300 -0.003 0.000 1.046 155 M CB 0.863 33.461 32.600 -0.003 0.000 1.532 155 M HN 0.439 nan 8.290 nan 0.000 0.497 156 G N 0.963 109.761 108.800 -0.003 0.000 2.131 156 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.223 156 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.223 156 G C -0.095 174.802 174.900 -0.004 0.000 0.990 156 G CA -0.322 44.776 45.100 -0.004 0.000 0.671 156 G HN 0.471 nan 8.290 nan 0.000 0.521 157 Q N -0.061 119.736 119.800 -0.005 0.000 2.395 157 Q HA 0.212 4.549 4.340 -0.004 0.000 0.271 157 Q C 0.349 176.345 176.000 -0.006 0.000 1.026 157 Q CA -0.196 55.604 55.803 -0.006 0.000 0.900 157 Q CB 0.478 29.211 28.738 -0.008 0.000 1.266 157 Q HN 0.276 nan 8.270 nan 0.000 0.430 158 N N 2.257 120.954 118.700 -0.005 0.000 2.422 158 N HA 0.063 4.801 4.740 -0.004 0.000 0.264 158 N C 0.028 175.534 175.510 -0.006 0.000 1.063 158 N CA 0.161 53.208 53.050 -0.005 0.000 0.959 158 N CB 0.636 39.120 38.487 -0.004 0.000 1.087 158 N HN 0.569 nan 8.380 nan 0.000 0.483 159 L N 1.668 122.888 121.223 -0.006 0.000 2.591 159 L HA 0.147 4.484 4.340 -0.004 0.000 0.228 159 L C 0.174 177.041 176.870 -0.006 0.000 1.133 159 L CA -0.146 54.689 54.840 -0.007 0.000 0.880 159 L CB -0.419 41.635 42.059 -0.008 0.000 1.033 159 L HN 0.396 nan 8.230 nan 0.000 0.450 160 N N 1.947 120.645 118.700 -0.004 0.000 2.412 160 N HA -0.048 4.690 4.740 -0.004 0.000 0.258 160 N C 0.371 175.881 175.510 0.000 0.000 1.236 160 N CA 0.398 53.447 53.050 -0.002 0.000 0.882 160 N CB 0.275 38.761 38.487 -0.001 0.000 1.066 160 N HN 0.112 nan 8.380 nan 0.000 0.465 161 R N 2.407 122.909 120.500 0.003 0.000 2.537 161 R HA 0.018 4.356 4.340 -0.004 0.000 0.281 161 R C -0.402 175.905 176.300 0.011 0.000 0.988 161 R CA 0.275 56.380 56.100 0.008 0.000 1.077 161 R CB 0.027 30.334 30.300 0.011 0.000 0.932 161 R HN 0.528 nan 8.270 nan 0.000 0.409 162 I N 8.345 128.925 120.570 0.018 0.000 2.371 162 I HA 0.273 4.440 4.170 -0.004 0.000 0.282 162 I C -2.056 174.082 176.117 0.036 0.000 1.031 162 I CA -2.526 58.786 61.300 0.019 0.000 1.180 162 I CB 1.640 39.650 38.000 0.017 0.000 1.336 162 I HN 0.460 nan 8.210 nan 0.000 0.467 163 P HA -0.056 nan 4.420 nan 0.000 0.269 163 P C -0.822 176.514 177.300 0.062 0.000 1.209 163 P CA -0.108 63.023 63.100 0.052 0.000 0.776 163 P CB 0.324 32.044 31.700 0.033 0.000 0.876 164 Y N 3.291 123.579 120.300 -0.020 0.000 2.544 164 Y HA 0.128 4.675 4.550 -0.004 0.000 0.330 164 Y C 0.221 176.106 175.900 -0.026 0.000 1.136 164 Y CA 0.675 58.755 58.100 -0.033 0.000 1.417 164 Y CB 0.278 38.697 38.460 -0.068 0.000 1.229 164 Y HN 0.191 nan 8.280 nan 0.000 0.532 165 K N 5.165 125.110 120.400 -0.760 0.000 2.318 165 K HA 0.414 4.732 4.320 -0.004 0.000 0.249 165 K C -1.246 174.856 176.600 -0.831 0.000 0.942 165 K CA -0.785 55.142 56.287 -0.601 0.000 0.808 165 K CB 1.801 34.130 32.500 -0.286 0.000 1.189 165 K HN 0.863 nan 8.250 nan 0.000 0.428 166 D N 0.000 120.127 120.400 -0.455 0.000 6.856 166 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 166 D CA 0.000 53.848 54.000 -0.254 0.000 0.868 166 D CB 0.000 40.678 40.800 -0.203 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683