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 1rcg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVRQNFHQD CEAGLNRTVN LKFHSSYVYL SMASYFNRDD VALSNFAKFF DATA SEQUENCE RERSEEEKEH AEKLIEYQNQ RGGRVFLQSV EKPERDDWAN GLEALQTALK DATA SEQUENCE LQKSVNQALL DLHAVAADKS DPHMTDFLES PYLSESVETI KKLGDHITSL DATA SEQUENCE KKLWSSHPGM AEYLFNKHTL G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 Q N 2.991 122.775 119.800 -0.027 0.000 2.364 3 Q HA 0.023 4.362 4.340 -0.001 0.000 0.207 3 Q C 1.029 177.004 176.000 -0.040 0.000 0.970 3 Q CA 1.648 57.433 55.803 -0.029 0.000 0.888 3 Q CB -0.141 28.581 28.738 -0.028 0.000 0.951 3 Q HN 0.471 nan 8.270 nan 0.000 0.469 4 V N 0.603 120.484 119.914 -0.055 0.000 3.174 4 V HA 0.017 4.137 4.120 -0.001 0.000 0.254 4 V C 1.272 177.311 176.094 -0.091 0.000 1.120 4 V CA 0.160 62.411 62.300 -0.081 0.000 1.114 4 V CB -0.182 31.578 31.823 -0.104 0.000 0.756 4 V HN 0.282 nan 8.190 nan 0.000 0.467 5 R N 1.688 122.152 120.500 -0.060 0.000 2.522 5 R HA 0.136 4.475 4.340 -0.001 0.000 0.284 5 R C -0.123 176.168 176.300 -0.015 0.000 1.032 5 R CA 0.542 56.623 56.100 -0.030 0.000 1.049 5 R CB 0.122 30.441 30.300 0.030 0.000 0.956 5 R HN 0.434 nan 8.270 nan 0.000 0.422 6 Q N 3.657 123.452 119.800 -0.007 0.000 2.313 6 Q HA 0.055 4.394 4.340 -0.001 0.000 0.255 6 Q C -1.146 174.883 176.000 0.048 0.000 0.944 6 Q CA -0.531 55.276 55.803 0.007 0.000 0.881 6 Q CB 1.106 29.827 28.738 -0.029 0.000 1.375 6 Q HN 0.798 nan 8.270 nan 0.000 0.422 7 N N 2.284 121.031 118.700 0.079 0.000 2.735 7 N HA -0.220 4.519 4.740 -0.001 0.000 0.248 7 N C -1.996 173.647 175.510 0.220 0.000 1.083 7 N CA 0.816 53.935 53.050 0.114 0.000 0.703 7 N CB -0.850 37.688 38.487 0.085 0.000 1.005 7 N HN 0.457 nan 8.380 nan 0.000 0.550 8 F N 1.497 121.449 119.950 0.004 0.000 2.366 8 F HA 0.374 4.901 4.527 -0.001 0.000 0.366 8 F C 0.429 176.247 175.800 0.029 0.000 1.096 8 F CA -1.179 56.830 58.000 0.015 0.000 1.060 8 F CB 0.399 39.374 39.000 -0.041 0.000 1.282 8 F HN 0.170 nan 8.300 nan 0.000 0.450 9 H N 2.824 121.730 119.070 -0.273 0.000 2.707 9 H HA 0.132 4.688 4.556 -0.001 0.000 0.359 9 H C 1.248 176.318 175.328 -0.430 0.000 1.113 9 H CA 0.550 56.436 56.048 -0.269 0.000 1.422 9 H CB 1.240 30.907 29.762 -0.159 0.000 1.443 9 H HN 0.674 nan 8.280 nan 0.000 0.591 10 Q N 1.660 121.130 119.800 -0.551 0.000 2.096 10 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 10 Q C 1.148 177.076 176.000 -0.122 0.000 0.982 10 Q CA 2.165 57.783 55.803 -0.309 0.000 0.850 10 Q CB -0.041 28.525 28.738 -0.287 0.000 0.901 10 Q HN 0.750 nan 8.270 nan 0.000 0.422 11 D N -1.448 119.034 120.400 0.136 0.000 2.144 11 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 11 D C 1.727 178.016 176.300 -0.019 0.000 0.984 11 D CA 1.045 55.093 54.000 0.081 0.000 0.834 11 D CB -0.354 40.510 40.800 0.106 0.000 0.955 11 D HN 0.318 nan 8.370 nan 0.000 0.465 12 C N 0.528 119.773 119.300 -0.091 0.000 2.457 12 C HA -0.026 4.433 4.460 -0.001 0.000 0.278 12 C C 2.564 177.460 174.990 -0.157 0.000 1.309 12 C CA 0.121 59.069 59.018 -0.117 0.000 1.735 12 C CB -0.606 27.057 27.740 -0.129 0.000 1.992 12 C HN 0.430 nan 8.230 nan 0.000 0.493 13 E N 1.376 121.328 120.200 -0.413 0.000 2.051 13 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 13 E C 2.195 178.805 176.600 0.017 0.000 0.991 13 E CA 1.392 57.678 56.400 -0.190 0.000 0.799 13 E CB -0.165 29.374 29.700 -0.269 0.000 0.748 13 E HN 0.569 nan 8.360 nan 0.000 0.449 14 A N 0.730 123.538 122.820 -0.020 0.000 1.898 14 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 14 A C 2.425 180.032 177.584 0.040 0.000 1.181 14 A CA 1.510 53.558 52.037 0.018 0.000 0.620 14 A CB -1.083 17.910 19.000 -0.012 0.000 0.819 14 A HN 0.451 nan 8.150 nan 0.000 0.442 15 G N -0.389 108.430 108.800 0.031 0.000 2.432 15 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.219 15 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.219 15 G C 1.431 176.372 174.900 0.068 0.000 1.135 15 G CA 1.166 46.292 45.100 0.043 0.000 0.767 15 G HN 0.377 nan 8.290 nan 0.000 0.550 16 L N 1.247 122.531 121.223 0.101 0.000 2.027 16 L HA 0.037 4.376 4.340 -0.001 0.000 0.206 16 L C 2.348 179.289 176.870 0.119 0.000 1.074 16 L CA 1.498 56.418 54.840 0.133 0.000 0.745 16 L CB -0.742 41.455 42.059 0.231 0.000 0.898 16 L HN 0.097 nan 8.230 nan 0.000 0.433 17 N N -0.398 118.382 118.700 0.133 0.000 2.166 17 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 17 N C 1.964 177.545 175.510 0.118 0.000 1.019 17 N CA 1.013 54.150 53.050 0.145 0.000 0.856 17 N CB -0.368 38.229 38.487 0.183 0.000 0.993 17 N HN 0.372 nan 8.380 nan 0.000 0.426 18 R N 0.984 121.537 120.500 0.090 0.000 2.115 18 R HA 0.009 4.348 4.340 -0.001 0.000 0.226 18 R C 1.128 177.471 176.300 0.070 0.000 1.100 18 R CA 1.223 57.367 56.100 0.074 0.000 0.980 18 R CB -0.739 29.591 30.300 0.051 0.000 0.875 18 R HN 0.056 nan 8.270 nan 0.000 0.445 19 T N 1.465 116.055 114.554 0.061 0.000 2.904 19 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 19 T C 1.845 176.561 174.700 0.026 0.000 1.059 19 T CA 1.257 63.382 62.100 0.042 0.000 1.137 19 T CB -0.195 68.686 68.868 0.022 0.000 0.879 19 T HN 0.275 nan 8.240 nan 0.000 0.467 20 V N 1.812 121.743 119.914 0.028 0.000 2.515 20 V HA -0.102 4.018 4.120 -0.001 0.000 0.250 20 V C 2.083 178.183 176.094 0.010 0.000 1.058 20 V CA 1.887 64.159 62.300 -0.047 0.000 1.064 20 V CB -0.696 31.116 31.823 -0.019 0.000 0.675 20 V HN 0.459 nan 8.190 nan 0.000 0.461 21 N N 0.093 118.880 118.700 0.146 0.000 2.188 21 N HA -0.165 4.575 4.740 -0.001 0.000 0.184 21 N C 1.919 177.559 175.510 0.217 0.000 1.018 21 N CA 1.880 55.074 53.050 0.240 0.000 0.858 21 N CB -0.152 38.443 38.487 0.180 0.000 0.989 21 N HN 0.561 nan 8.380 nan 0.000 0.426 22 L N 2.030 123.337 121.223 0.140 0.000 2.046 22 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 22 L C 2.216 179.184 176.870 0.162 0.000 1.077 22 L CA 1.593 56.524 54.840 0.151 0.000 0.747 22 L CB -0.467 41.651 42.059 0.099 0.000 0.896 22 L HN -0.047 nan 8.230 nan 0.000 0.432 23 K N -0.847 119.596 120.400 0.072 0.000 2.057 23 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 23 K C 2.120 178.749 176.600 0.048 0.000 1.049 23 K CA 1.425 57.724 56.287 0.020 0.000 0.931 23 K CB -0.601 31.842 32.500 -0.095 0.000 0.714 23 K HN 0.270 nan 8.250 nan 0.000 0.440 24 F N 0.380 120.411 119.950 0.135 0.000 2.186 24 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 24 F C 2.524 178.415 175.800 0.152 0.000 1.090 24 F CA 1.256 59.323 58.000 0.111 0.000 1.307 24 F CB -0.911 38.136 39.000 0.078 0.000 1.019 24 F HN 0.269 nan 8.300 nan 0.000 0.489 25 H N -0.645 118.597 119.070 0.287 0.000 2.389 25 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 25 H C 2.274 177.713 175.328 0.184 0.000 1.081 25 H CA 1.944 58.136 56.048 0.240 0.000 1.345 25 H CB -0.129 29.736 29.762 0.171 0.000 1.393 25 H HN 0.034 nan 8.280 nan 0.000 0.520 26 S N -0.959 114.784 115.700 0.071 0.000 2.368 26 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 26 S C 2.350 176.960 174.600 0.017 0.000 1.030 26 S CA 1.125 59.296 58.200 -0.049 0.000 0.999 26 S CB -0.518 62.727 63.200 0.075 0.000 0.844 26 S HN 0.535 nan 8.310 nan 0.000 0.459 27 S N 0.168 115.972 115.700 0.174 0.000 2.359 27 S HA -0.164 4.305 4.470 -0.001 0.000 0.224 27 S C 1.769 176.518 174.600 0.249 0.000 1.035 27 S CA 1.144 59.490 58.200 0.243 0.000 1.018 27 S CB -0.522 62.825 63.200 0.245 0.000 0.876 27 S HN 0.557 nan 8.310 nan 0.000 0.448 28 Y N 2.079 122.402 120.300 0.037 0.000 2.181 28 Y HA -0.064 4.485 4.550 -0.001 0.000 0.288 28 Y C 2.429 178.285 175.900 -0.074 0.000 1.146 28 Y CA 0.838 58.938 58.100 0.001 0.000 1.164 28 Y CB -0.968 37.493 38.460 0.002 0.000 0.982 28 Y HN 0.119 nan 8.280 nan 0.000 0.515 29 V N -0.860 118.956 119.914 -0.163 0.000 2.295 29 V HA -0.339 3.780 4.120 -0.001 0.000 0.246 29 V C 2.095 177.959 176.094 -0.382 0.000 1.049 29 V CA 2.102 64.192 62.300 -0.349 0.000 1.024 29 V CB -0.998 30.507 31.823 -0.531 0.000 0.648 29 V HN 0.306 nan 8.190 nan 0.000 0.447 30 Y N -0.605 119.582 120.300 -0.188 0.000 2.224 30 Y HA -0.177 4.373 4.550 -0.001 0.000 0.289 30 Y C 2.160 178.022 175.900 -0.063 0.000 1.146 30 Y CA 1.329 59.325 58.100 -0.173 0.000 1.182 30 Y CB -0.696 37.734 38.460 -0.051 0.000 0.983 30 Y HN 0.191 nan 8.280 nan 0.000 0.524 31 L N -0.857 120.472 121.223 0.178 0.000 2.042 31 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 31 L C 2.591 179.545 176.870 0.139 0.000 1.076 31 L CA 2.119 57.070 54.840 0.184 0.000 0.749 31 L CB -1.095 41.113 42.059 0.248 0.000 0.893 31 L HN 0.177 nan 8.230 nan 0.000 0.432 32 S N -1.031 114.708 115.700 0.064 0.000 2.368 32 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 32 S C 2.031 176.727 174.600 0.159 0.000 1.030 32 S CA 1.810 60.092 58.200 0.137 0.000 0.999 32 S CB -0.254 63.068 63.200 0.204 0.000 0.844 32 S HN 0.527 nan 8.310 nan 0.000 0.459 33 M N 0.837 120.304 119.600 -0.223 0.000 2.117 33 M HA -0.064 4.415 4.480 -0.001 0.000 0.262 33 M C 2.514 179.001 176.300 0.312 0.000 1.065 33 M CA 1.537 56.621 55.300 -0.360 0.000 1.114 33 M CB -0.600 31.404 32.600 -0.992 0.000 1.361 33 M HN 0.498 nan 8.290 nan 0.000 0.408 34 A N -0.101 122.927 122.820 0.347 0.000 1.883 34 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 34 A C 2.270 180.073 177.584 0.366 0.000 1.186 34 A CA 2.284 54.594 52.037 0.455 0.000 0.624 34 A CB -0.894 18.300 19.000 0.324 0.000 0.822 34 A HN 0.472 nan 8.150 nan 0.000 0.444 35 S N -1.676 114.185 115.700 0.268 0.000 2.382 35 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 35 S C 1.812 176.529 174.600 0.194 0.000 1.027 35 S CA 1.438 59.762 58.200 0.207 0.000 0.991 35 S CB -0.579 62.726 63.200 0.175 0.000 0.823 35 S HN 0.698 nan 8.310 nan 0.000 0.469 36 Y N 1.424 121.786 120.300 0.102 0.000 2.181 36 Y HA -0.113 4.437 4.550 -0.001 0.000 0.288 36 Y C 1.512 177.314 175.900 -0.164 0.000 1.146 36 Y CA 1.250 59.326 58.100 -0.040 0.000 1.164 36 Y CB -0.439 38.005 38.460 -0.025 0.000 0.982 36 Y HN 0.198 nan 8.280 nan 0.000 0.515 37 F N 0.108 120.161 119.950 0.172 0.000 2.748 37 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 37 F C 1.682 177.505 175.800 0.038 0.000 1.154 37 F CA 0.691 58.742 58.000 0.084 0.000 1.446 37 F CB -0.325 38.851 39.000 0.294 0.000 1.112 37 F HN 0.103 nan 8.300 nan 0.000 0.584 38 N N 0.179 118.969 118.700 0.149 0.000 2.336 38 N HA 0.046 4.785 4.740 -0.001 0.000 0.189 38 N C 0.283 175.805 175.510 0.020 0.000 1.113 38 N CA 0.103 53.215 53.050 0.104 0.000 0.858 38 N CB 0.088 38.645 38.487 0.117 0.000 0.970 38 N HN 0.169 nan 8.380 nan 0.000 0.471 39 R N 1.574 122.031 120.500 -0.072 0.000 2.590 39 R HA -0.014 4.326 4.340 -0.001 0.000 0.274 39 R C 1.327 177.583 176.300 -0.073 0.000 1.061 39 R CA 0.050 56.087 56.100 -0.104 0.000 1.081 39 R CB 0.577 30.739 30.300 -0.230 0.000 0.984 39 R HN 0.306 nan 8.270 nan 0.000 0.448 40 D N 2.220 122.595 120.400 -0.041 0.000 2.221 40 D HA -0.198 4.442 4.640 -0.001 0.000 0.204 40 D C 0.361 176.643 176.300 -0.030 0.000 0.982 40 D CA 1.161 55.149 54.000 -0.020 0.000 0.857 40 D CB 0.042 40.837 40.800 -0.009 0.000 0.934 40 D HN 0.611 nan 8.370 nan 0.000 0.475 41 D N 0.472 120.836 120.400 -0.060 0.000 2.328 41 D HA -0.009 4.630 4.640 -0.001 0.000 0.221 41 D C 1.661 177.911 176.300 -0.083 0.000 1.072 41 D CA -0.112 53.854 54.000 -0.058 0.000 0.850 41 D CB 0.582 41.350 40.800 -0.054 0.000 0.922 41 D HN 0.279 nan 8.370 nan 0.000 0.516 42 V N 0.175 120.018 119.914 -0.118 0.000 3.054 42 V HA 0.349 4.468 4.120 -0.001 0.000 0.227 42 V C 1.095 177.196 176.094 0.011 0.000 1.252 42 V CA 0.313 62.537 62.300 -0.126 0.000 1.279 42 V CB -0.534 31.039 31.823 -0.418 0.000 1.118 42 V HN 0.308 nan 8.190 nan 0.000 0.504 43 A N 1.058 123.892 122.820 0.023 0.000 2.466 43 A HA -0.208 4.112 4.320 -0.001 0.000 0.295 43 A C -0.017 177.650 177.584 0.138 0.000 1.465 43 A CA 0.936 53.022 52.037 0.081 0.000 0.744 43 A CB -1.948 17.091 19.000 0.064 0.000 1.098 43 A HN 0.498 nan 8.150 nan 0.000 0.402 44 L N 1.053 122.406 121.223 0.216 0.000 2.502 44 L HA 0.221 4.561 4.340 -0.001 0.000 0.247 44 L C 1.686 178.715 176.870 0.266 0.000 1.180 44 L CA 0.118 55.107 54.840 0.247 0.000 0.956 44 L CB 1.021 43.222 42.059 0.236 0.000 1.282 44 L HN 0.748 nan 8.230 nan 0.000 0.470 45 S N -0.016 115.783 115.700 0.165 0.000 2.387 45 S HA -0.249 4.220 4.470 -0.001 0.000 0.230 45 S C 1.255 175.918 174.600 0.105 0.000 1.035 45 S CA 1.886 60.163 58.200 0.129 0.000 1.014 45 S CB -0.370 62.870 63.200 0.068 0.000 0.836 45 S HN 0.722 nan 8.310 nan 0.000 0.466 46 N N 0.043 118.779 118.700 0.060 0.000 2.409 46 N HA 0.189 4.929 4.740 -0.001 0.000 0.179 46 N C 1.178 176.638 175.510 -0.084 0.000 1.032 46 N CA 0.888 53.912 53.050 -0.043 0.000 0.898 46 N CB -0.225 38.169 38.487 -0.155 0.000 0.971 46 N HN 0.334 nan 8.380 nan 0.000 0.441 47 F N 1.416 121.278 119.950 -0.147 0.000 2.163 47 F HA 0.023 4.550 4.527 -0.001 0.000 0.297 47 F C 2.452 178.195 175.800 -0.096 0.000 1.094 47 F CA 0.788 58.602 58.000 -0.309 0.000 1.290 47 F CB -0.423 38.182 39.000 -0.658 0.000 1.017 47 F HN -0.002 nan 8.300 nan 0.000 0.483 48 A N 0.030 123.046 122.820 0.327 0.000 1.865 48 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 48 A C 2.237 179.961 177.584 0.233 0.000 1.191 48 A CA 2.133 54.406 52.037 0.394 0.000 0.623 48 A CB -0.877 18.327 19.000 0.340 0.000 0.826 48 A HN 0.348 nan 8.150 nan 0.000 0.444 49 K N -1.658 118.818 120.400 0.127 0.000 2.063 49 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 49 K C 1.831 178.439 176.600 0.012 0.000 1.048 49 K CA 1.825 58.147 56.287 0.057 0.000 0.928 49 K CB -0.364 32.149 32.500 0.021 0.000 0.713 49 K HN 0.394 nan 8.250 nan 0.000 0.442 50 F N 0.755 120.576 119.950 -0.216 0.000 2.095 50 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 50 F C 1.603 177.216 175.800 -0.312 0.000 1.104 50 F CA 1.505 59.292 58.000 -0.354 0.000 1.232 50 F CB -0.387 38.242 39.000 -0.618 0.000 0.987 50 F HN -0.021 nan 8.300 nan 0.000 0.475 51 F N 0.349 120.243 119.950 -0.092 0.000 2.325 51 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 51 F C 2.593 178.291 175.800 -0.169 0.000 1.090 51 F CA 1.239 59.131 58.000 -0.179 0.000 1.392 51 F CB -1.049 38.038 39.000 0.144 0.000 1.053 51 F HN -0.084 nan 8.300 nan 0.000 0.521 52 R N 1.037 121.585 120.500 0.080 0.000 2.075 52 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 52 R C 2.233 178.495 176.300 -0.062 0.000 1.126 52 R CA 1.748 57.878 56.100 0.050 0.000 0.963 52 R CB -0.271 30.073 30.300 0.073 0.000 0.858 52 R HN 0.480 nan 8.270 nan 0.000 0.435 53 E N -0.432 119.674 120.200 -0.157 0.000 2.152 53 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 53 E C 1.751 178.165 176.600 -0.310 0.000 0.983 53 E CA 0.381 56.661 56.400 -0.200 0.000 0.818 53 E CB -0.134 29.451 29.700 -0.191 0.000 0.758 53 E HN 0.128 nan 8.360 nan 0.000 0.467 54 R N 1.063 121.252 120.500 -0.518 0.000 2.081 54 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 54 R C 2.519 178.548 176.300 -0.452 0.000 1.131 54 R CA 1.377 57.041 56.100 -0.725 0.000 0.960 54 R CB -1.049 28.389 30.300 -1.436 0.000 0.856 54 R HN 0.254 nan 8.270 nan 0.000 0.436 55 S N 0.819 116.386 115.700 -0.222 0.000 2.353 55 S HA -0.143 4.327 4.470 -0.001 0.000 0.222 55 S C 1.705 176.308 174.600 0.006 0.000 1.035 55 S CA 1.179 59.408 58.200 0.048 0.000 1.025 55 S CB 0.014 63.292 63.200 0.131 0.000 0.902 55 S HN 0.216 nan 8.310 nan 0.000 0.440 56 E N 0.604 120.781 120.200 -0.039 0.000 2.118 56 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 56 E C 2.098 178.645 176.600 -0.088 0.000 0.992 56 E CA 1.066 57.446 56.400 -0.033 0.000 0.804 56 E CB -0.429 29.251 29.700 -0.034 0.000 0.741 56 E HN 0.505 nan 8.360 nan 0.000 0.458 57 E N 0.713 120.807 120.200 -0.177 0.000 2.072 57 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 57 E C 1.883 178.209 176.600 -0.457 0.000 0.985 57 E CA 0.834 57.054 56.400 -0.300 0.000 0.801 57 E CB 0.034 29.533 29.700 -0.335 0.000 0.750 57 E HN 0.151 nan 8.360 nan 0.000 0.452 58 E N 0.287 120.322 120.200 -0.275 0.000 2.106 58 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 58 E C 1.918 178.470 176.600 -0.080 0.000 0.984 58 E CA 0.729 57.030 56.400 -0.164 0.000 0.806 58 E CB -0.190 29.541 29.700 0.052 0.000 0.750 58 E HN 0.224 nan 8.360 nan 0.000 0.458 59 K N 1.225 121.618 120.400 -0.012 0.000 2.057 59 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 59 K C 2.073 178.690 176.600 0.029 0.000 1.049 59 K CA 1.402 57.728 56.287 0.067 0.000 0.931 59 K CB -0.035 32.554 32.500 0.149 0.000 0.714 59 K HN 0.056 nan 8.250 nan 0.000 0.440 60 E N -0.139 120.067 120.200 0.011 0.000 2.085 60 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 60 E C 1.821 178.522 176.600 0.168 0.000 0.994 60 E CA 1.383 57.822 56.400 0.065 0.000 0.801 60 E CB -0.080 29.637 29.700 0.029 0.000 0.743 60 E HN 0.544 nan 8.360 nan 0.000 0.453 61 H N -0.678 118.427 119.070 0.058 0.000 2.321 61 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 61 H C 2.163 177.500 175.328 0.015 0.000 1.087 61 H CA 0.638 56.769 56.048 0.139 0.000 1.319 61 H CB 0.011 29.869 29.762 0.159 0.000 1.379 61 H HN 0.283 nan 8.280 nan 0.000 0.501 62 A N 1.388 124.192 122.820 -0.027 0.000 1.883 62 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 62 A C 2.112 179.601 177.584 -0.160 0.000 1.186 62 A CA 1.953 53.788 52.037 -0.336 0.000 0.624 62 A CB -0.411 17.909 19.000 -1.133 0.000 0.822 62 A HN 0.490 nan 8.150 nan 0.000 0.444 63 E N -0.439 119.747 120.200 -0.022 0.000 2.106 63 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 63 E C 2.018 178.698 176.600 0.134 0.000 0.984 63 E CA 1.228 57.687 56.400 0.098 0.000 0.806 63 E CB -0.127 29.654 29.700 0.134 0.000 0.750 63 E HN 0.597 nan 8.360 nan 0.000 0.458 64 K N 0.447 120.955 120.400 0.181 0.000 2.217 64 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 64 K C 2.089 178.871 176.600 0.304 0.000 1.051 64 K CA 0.593 57.040 56.287 0.268 0.000 0.952 64 K CB 0.062 32.778 32.500 0.361 0.000 0.736 64 K HN 0.103 nan 8.250 nan 0.000 0.453 65 L N 0.628 121.970 121.223 0.199 0.000 2.109 65 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 65 L C 2.225 179.185 176.870 0.149 0.000 1.086 65 L CA 0.926 55.866 54.840 0.166 0.000 0.760 65 L CB -0.325 41.753 42.059 0.032 0.000 0.910 65 L HN 0.145 nan 8.230 nan 0.000 0.437 66 I N -0.143 120.496 120.570 0.114 0.000 2.226 66 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 66 I C 2.412 178.574 176.117 0.074 0.000 1.100 66 I CA 1.337 62.696 61.300 0.098 0.000 1.374 66 I CB -0.193 37.873 38.000 0.109 0.000 1.057 66 I HN 0.299 nan 8.210 nan 0.000 0.413 67 E N -0.094 120.164 120.200 0.097 0.000 2.106 67 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 67 E C 2.062 178.667 176.600 0.009 0.000 0.984 67 E CA 1.283 57.722 56.400 0.064 0.000 0.806 67 E CB -0.202 29.564 29.700 0.109 0.000 0.750 67 E HN 0.471 nan 8.360 nan 0.000 0.458 68 Y N 1.901 122.139 120.300 -0.103 0.000 2.181 68 Y HA -0.299 4.251 4.550 -0.001 0.000 0.288 68 Y C 2.508 178.234 175.900 -0.291 0.000 1.146 68 Y CA 2.011 59.920 58.100 -0.319 0.000 1.164 68 Y CB -0.144 37.900 38.460 -0.694 0.000 0.982 68 Y HN -0.028 nan 8.280 nan 0.000 0.515 69 Q N 0.651 120.373 119.800 -0.130 0.000 2.077 69 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 69 Q C 1.947 177.810 176.000 -0.228 0.000 0.989 69 Q CA 2.336 58.067 55.803 -0.119 0.000 0.853 69 Q CB -0.483 28.289 28.738 0.056 0.000 0.907 69 Q HN 0.414 nan 8.270 nan 0.000 0.418 70 N N -0.141 118.459 118.700 -0.166 0.000 2.188 70 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 70 N C 1.531 176.899 175.510 -0.237 0.000 1.018 70 N CA 1.356 54.312 53.050 -0.157 0.000 0.858 70 N CB -0.299 38.131 38.487 -0.093 0.000 0.989 70 N HN 0.494 nan 8.380 nan 0.000 0.426 71 Q N 0.400 120.011 119.800 -0.314 0.000 2.170 71 Q HA -0.057 4.282 4.340 -0.001 0.000 0.203 71 Q C 1.064 176.769 176.000 -0.491 0.000 0.976 71 Q CA 1.017 56.608 55.803 -0.354 0.000 0.858 71 Q CB 0.224 28.753 28.738 -0.348 0.000 0.907 71 Q HN 0.102 nan 8.270 nan 0.000 0.433 72 R N -1.021 119.042 120.500 -0.728 0.000 2.297 72 R HA 0.101 4.441 4.340 -0.001 0.000 0.197 72 R C 1.062 177.036 176.300 -0.543 0.000 0.943 72 R CA 0.823 56.397 56.100 -0.877 0.000 1.038 72 R CB 0.364 29.638 30.300 -1.711 0.000 0.957 72 R HN 0.465 nan 8.270 nan 0.000 0.484 73 G N 0.227 108.824 108.800 -0.339 0.000 2.132 73 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.234 73 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.234 73 G C 0.444 175.337 174.900 -0.012 0.000 0.989 73 G CA 0.072 45.086 45.100 -0.143 0.000 0.676 73 G HN 0.585 nan 8.290 nan 0.000 0.522 74 G N -0.968 107.842 108.800 0.017 0.000 2.547 74 G HA2 0.635 4.594 3.960 -0.001 0.000 0.291 74 G HA3 0.635 4.594 3.960 -0.001 0.000 0.291 74 G C -0.192 174.764 174.900 0.094 0.000 1.211 74 G CA -0.749 44.490 45.100 0.232 0.000 0.950 74 G HN 0.290 nan 8.290 nan 0.000 0.504 75 R N -0.301 120.271 120.500 0.120 0.000 2.437 75 R HA 0.360 4.700 4.340 -0.001 0.000 0.310 75 R C -0.622 175.659 176.300 -0.033 0.000 0.955 75 R CA -0.744 55.355 56.100 -0.003 0.000 0.851 75 R CB 1.571 31.862 30.300 -0.016 0.000 1.161 75 R HN 0.274 nan 8.270 nan 0.000 0.446 76 V N 4.579 124.406 119.914 -0.145 0.000 2.555 76 V HA 0.256 4.376 4.120 -0.001 0.000 0.286 76 V C -0.171 175.734 176.094 -0.316 0.000 1.044 76 V CA 0.232 62.475 62.300 -0.095 0.000 1.026 76 V CB 0.064 31.858 31.823 -0.047 0.000 0.981 76 V HN 0.446 nan 8.190 nan 0.000 0.480 77 F N 4.879 124.865 119.950 0.061 0.000 2.553 77 F HA 0.561 5.087 4.527 -0.001 0.000 0.335 77 F C -0.087 175.753 175.800 0.067 0.000 1.148 77 F CA -0.460 57.571 58.000 0.052 0.000 0.963 77 F CB 1.462 40.486 39.000 0.040 0.000 1.217 77 F HN 0.232 nan 8.300 nan 0.000 0.441 78 L N 4.018 125.359 121.223 0.196 0.000 2.334 78 L HA 0.527 4.867 4.340 -0.001 0.000 0.277 78 L C -0.268 176.688 176.870 0.142 0.000 1.075 78 L CA -0.592 54.344 54.840 0.160 0.000 0.804 78 L CB 1.376 43.495 42.059 0.100 0.000 1.174 78 L HN 0.585 nan 8.230 nan 0.000 0.438 79 Q N 0.774 120.651 119.800 0.128 0.000 2.378 79 Q HA 0.443 4.782 4.340 -0.001 0.000 0.276 79 Q C -0.760 175.281 176.000 0.068 0.000 1.083 79 Q CA -0.911 54.949 55.803 0.094 0.000 0.856 79 Q CB 2.098 30.891 28.738 0.093 0.000 1.383 79 Q HN 0.566 nan 8.270 nan 0.000 0.458 80 S N 0.514 116.244 115.700 0.050 0.000 2.568 80 S HA 0.129 4.598 4.470 -0.001 0.000 0.282 80 S C -0.272 174.364 174.600 0.060 0.000 1.338 80 S CA -0.513 57.708 58.200 0.036 0.000 1.045 80 S CB 0.457 63.679 63.200 0.036 0.000 0.873 80 S HN 0.307 nan 8.310 nan 0.000 0.516 81 V N 3.341 123.285 119.914 0.051 0.000 2.348 81 V HA 0.229 4.349 4.120 -0.001 0.000 0.270 81 V C 0.354 176.578 176.094 0.218 0.000 1.037 81 V CA -0.658 61.717 62.300 0.125 0.000 0.872 81 V CB 0.885 32.726 31.823 0.030 0.000 1.002 81 V HN 0.817 nan 8.190 nan 0.000 0.464 82 E N 5.452 125.795 120.200 0.239 0.000 2.392 82 E HA 0.131 4.480 4.350 -0.001 0.000 0.264 82 E C 0.424 177.295 176.600 0.452 0.000 1.024 82 E CA -0.187 56.356 56.400 0.238 0.000 0.903 82 E CB 0.552 30.281 29.700 0.048 0.000 0.963 82 E HN 0.709 nan 8.360 nan 0.000 0.432 83 K N 3.732 124.318 120.400 0.309 0.000 2.230 83 K HA 0.285 4.604 4.320 -0.001 0.000 0.253 83 K C -2.196 174.480 176.600 0.127 0.000 1.008 83 K CA -1.427 54.961 56.287 0.168 0.000 0.910 83 K CB -0.062 32.476 32.500 0.063 0.000 0.994 83 K HN 0.243 nan 8.250 nan 0.000 0.495 84 P HA 0.018 nan 4.420 nan 0.000 0.270 84 P C -0.321 177.001 177.300 0.037 0.000 1.223 84 P CA -0.100 63.007 63.100 0.011 0.000 0.785 84 P CB 0.502 32.214 31.700 0.020 0.000 0.923 85 E N 0.374 120.622 120.200 0.081 0.000 2.268 85 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 85 E C 0.259 176.734 176.600 -0.209 0.000 0.995 85 E CA 1.239 57.628 56.400 -0.018 0.000 0.836 85 E CB -0.069 29.652 29.700 0.035 0.000 0.763 85 E HN 0.352 nan 8.360 nan 0.000 0.491 86 R N -0.901 119.331 120.500 -0.447 0.000 2.808 86 R HA 0.346 4.686 4.340 -0.001 0.000 0.272 86 R C -0.272 175.527 176.300 -0.834 0.000 0.995 86 R CA -0.587 55.036 56.100 -0.795 0.000 0.917 86 R CB 1.476 30.980 30.300 -1.327 0.000 1.217 86 R HN -0.103 nan 8.270 nan 0.000 0.471 87 D N -0.587 119.404 120.400 -0.682 0.000 2.454 87 D HA -0.009 4.631 4.640 -0.001 0.000 0.219 87 D C -0.594 175.379 176.300 -0.545 0.000 1.081 87 D CA 0.726 54.462 54.000 -0.439 0.000 0.867 87 D CB 0.831 41.501 40.800 -0.217 0.000 1.054 87 D HN 0.372 nan 8.370 nan 0.000 0.500 88 D N -0.499 119.453 120.400 -0.747 0.000 2.308 88 D HA 0.096 4.736 4.640 -0.001 0.000 0.242 88 D C -0.427 175.178 176.300 -1.159 0.000 1.059 88 D CA -0.563 53.018 54.000 -0.699 0.000 0.830 88 D CB 1.053 41.664 40.800 -0.314 0.000 1.161 88 D HN -0.032 nan 8.370 nan 0.000 0.494 89 W N 3.442 123.915 121.300 -1.379 0.000 3.223 89 W HA 0.339 4.999 4.660 -0.001 0.000 0.389 89 W C 1.647 177.825 176.519 -0.569 0.000 1.118 89 W CA 0.144 56.949 57.345 -0.901 0.000 1.902 89 W CB 0.065 29.042 29.460 -0.804 0.000 1.094 89 W HN 0.734 nan 8.180 nan 0.000 0.666 90 A N 1.092 123.714 122.820 -0.330 0.000 1.265 90 A HA -0.368 3.951 4.320 -0.001 0.000 0.291 90 A C 0.691 178.390 177.584 0.192 0.000 1.196 90 A CA 2.094 54.128 52.037 -0.006 0.000 1.094 90 A CB -1.760 17.246 19.000 0.009 0.000 1.471 90 A HN 0.553 nan 8.150 nan 0.000 0.723 91 N N -2.318 116.528 118.700 0.244 0.000 3.179 91 N HA 0.417 5.156 4.740 -0.001 0.000 0.250 91 N C 0.905 176.681 175.510 0.443 0.000 1.507 91 N CA 0.112 53.394 53.050 0.386 0.000 0.883 91 N CB 0.657 39.391 38.487 0.411 0.000 1.435 91 N HN 1.058 nan 8.380 nan 0.000 0.532 92 G N 0.268 109.266 108.800 0.330 0.000 2.442 92 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 92 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 92 G C 1.229 176.217 174.900 0.146 0.000 1.141 92 G CA 1.099 46.203 45.100 0.007 0.000 0.763 92 G HN 0.400 nan 8.290 nan 0.000 0.554 93 L N 0.416 121.572 121.223 -0.112 0.000 2.072 93 L HA 0.154 4.493 4.340 -0.001 0.000 0.205 93 L C 2.574 179.368 176.870 -0.126 0.000 1.079 93 L CA 2.369 57.025 54.840 -0.307 0.000 0.752 93 L CB -0.534 40.955 42.059 -0.951 0.000 0.906 93 L HN 0.389 nan 8.230 nan 0.000 0.436 94 E N -0.688 119.472 120.200 -0.067 0.000 2.106 94 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 94 E C 2.109 178.778 176.600 0.114 0.000 0.984 94 E CA 1.074 57.484 56.400 0.017 0.000 0.806 94 E CB -0.137 29.586 29.700 0.039 0.000 0.750 94 E HN 0.597 nan 8.360 nan 0.000 0.458 95 A N 0.592 123.540 122.820 0.213 0.000 1.902 95 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 95 A C 2.055 179.774 177.584 0.225 0.000 1.181 95 A CA 1.031 53.189 52.037 0.201 0.000 0.623 95 A CB -0.561 18.705 19.000 0.444 0.000 0.818 95 A HN 0.304 nan 8.150 nan 0.000 0.443 96 L N -0.119 121.313 121.223 0.348 0.000 2.046 96 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 96 L C 2.672 179.662 176.870 0.200 0.000 1.077 96 L CA 2.058 57.110 54.840 0.353 0.000 0.747 96 L CB -0.978 41.221 42.059 0.233 0.000 0.896 96 L HN 0.492 nan 8.230 nan 0.000 0.432 97 Q N -1.757 118.104 119.800 0.103 0.000 2.119 97 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 97 Q C 1.990 178.029 176.000 0.064 0.000 0.972 97 Q CA 1.901 57.739 55.803 0.059 0.000 0.847 97 Q CB -0.208 28.535 28.738 0.008 0.000 0.903 97 Q HN 0.484 nan 8.270 nan 0.000 0.433 98 T N 0.845 115.437 114.554 0.062 0.000 2.777 98 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 98 T C 1.922 176.622 174.700 0.001 0.000 1.040 98 T CA 1.171 63.291 62.100 0.034 0.000 1.141 98 T CB -0.252 68.638 68.868 0.038 0.000 0.868 98 T HN 0.388 nan 8.240 nan 0.000 0.444 99 A N 1.267 124.110 122.820 0.040 0.000 1.933 99 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 99 A C 2.229 179.906 177.584 0.155 0.000 1.175 99 A CA 1.247 53.358 52.037 0.123 0.000 0.628 99 A CB -0.783 18.479 19.000 0.437 0.000 0.814 99 A HN 0.410 nan 8.150 nan 0.000 0.444 100 L N -0.145 121.163 121.223 0.142 0.000 2.046 100 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 100 L C 2.224 179.140 176.870 0.076 0.000 1.077 100 L CA 2.286 57.193 54.840 0.111 0.000 0.747 100 L CB -0.475 41.637 42.059 0.088 0.000 0.896 100 L HN 0.349 nan 8.230 nan 0.000 0.432 101 K N -0.894 119.540 120.400 0.057 0.000 2.057 101 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 101 K C 2.029 178.654 176.600 0.040 0.000 1.049 101 K CA 1.602 57.914 56.287 0.042 0.000 0.931 101 K CB -0.523 31.998 32.500 0.035 0.000 0.714 101 K HN 0.251 nan 8.250 nan 0.000 0.440 102 L N 1.636 122.873 121.223 0.024 0.000 2.012 102 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 102 L C 2.193 179.095 176.870 0.053 0.000 1.073 102 L CA 1.800 56.644 54.840 0.007 0.000 0.748 102 L CB -0.427 41.567 42.059 -0.107 0.000 0.891 102 L HN 0.155 nan 8.230 nan 0.000 0.431 103 Q N -0.057 119.798 119.800 0.090 0.000 2.124 103 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 103 Q C 2.152 178.200 176.000 0.080 0.000 0.977 103 Q CA 1.394 57.264 55.803 0.112 0.000 0.850 103 Q CB -0.324 28.495 28.738 0.135 0.000 0.901 103 Q HN 0.571 nan 8.270 nan 0.000 0.429 104 K N 0.546 120.984 120.400 0.064 0.000 2.097 104 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 104 K C 2.215 178.843 176.600 0.046 0.000 1.050 104 K CA 1.383 57.699 56.287 0.048 0.000 0.938 104 K CB -0.259 32.264 32.500 0.040 0.000 0.718 104 K HN 0.264 nan 8.250 nan 0.000 0.442 105 S N 0.803 116.533 115.700 0.049 0.000 2.387 105 S HA -0.067 4.403 4.470 -0.001 0.000 0.226 105 S C 2.266 176.899 174.600 0.056 0.000 1.026 105 S CA 0.922 59.151 58.200 0.048 0.000 0.972 105 S CB -0.618 62.612 63.200 0.049 0.000 0.814 105 S HN -0.020 nan 8.310 nan 0.000 0.477 106 V N 2.901 122.856 119.914 0.069 0.000 2.453 106 V HA -0.104 4.015 4.120 -0.001 0.000 0.247 106 V C 2.738 178.873 176.094 0.068 0.000 1.048 106 V CA 1.942 64.289 62.300 0.079 0.000 1.049 106 V CB -1.236 30.650 31.823 0.105 0.000 0.672 106 V HN 0.535 nan 8.190 nan 0.000 0.457 107 N N 0.349 119.086 118.700 0.062 0.000 2.120 107 N HA -0.226 4.513 4.740 -0.001 0.000 0.188 107 N C 1.863 177.393 175.510 0.035 0.000 1.024 107 N CA 1.717 54.794 53.050 0.046 0.000 0.852 107 N CB -0.220 38.289 38.487 0.038 0.000 1.003 107 N HN 0.416 nan 8.380 nan 0.000 0.424 108 Q N 0.163 119.984 119.800 0.035 0.000 2.084 108 Q HA 0.071 4.410 4.340 -0.001 0.000 0.202 108 Q C 1.863 177.883 176.000 0.034 0.000 0.978 108 Q CA 1.944 57.765 55.803 0.029 0.000 0.844 108 Q CB -0.758 27.997 28.738 0.028 0.000 0.898 108 Q HN 0.433 nan 8.270 nan 0.000 0.426 109 A N -0.074 122.770 122.820 0.040 0.000 1.933 109 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 109 A C 2.096 179.706 177.584 0.042 0.000 1.175 109 A CA 1.399 53.460 52.037 0.041 0.000 0.628 109 A CB -0.712 18.315 19.000 0.045 0.000 0.814 109 A HN 0.449 nan 8.150 nan 0.000 0.444 110 L N -0.781 120.467 121.223 0.042 0.000 2.141 110 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 110 L C 2.472 179.382 176.870 0.065 0.000 1.094 110 L CA 0.691 55.556 54.840 0.043 0.000 0.763 110 L CB -0.428 41.653 42.059 0.037 0.000 0.908 110 L HN 0.372 nan 8.230 nan 0.000 0.437 111 L N -0.612 120.639 121.223 0.047 0.000 2.056 111 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 111 L C 2.208 179.128 176.870 0.083 0.000 1.078 111 L CA 0.992 55.860 54.840 0.046 0.000 0.749 111 L CB -0.543 41.523 42.059 0.012 0.000 0.901 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 D N 0.040 120.475 120.400 0.060 0.000 2.117 112 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 112 D C 2.055 178.391 176.300 0.061 0.000 0.987 112 D CA 1.036 55.068 54.000 0.053 0.000 0.829 112 D CB -0.166 40.655 40.800 0.036 0.000 0.961 112 D HN 0.100 nan 8.370 nan 0.000 0.460 113 L N 0.646 121.909 121.223 0.067 0.000 2.046 113 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 113 L C 2.204 179.118 176.870 0.072 0.000 1.077 113 L CA 1.761 56.637 54.840 0.060 0.000 0.747 113 L CB -0.718 41.374 42.059 0.056 0.000 0.896 113 L HN 0.168 nan 8.230 nan 0.000 0.432 114 H N -0.371 118.710 119.070 0.018 0.000 2.352 114 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 114 H C 1.942 177.281 175.328 0.019 0.000 1.097 114 H CA 1.625 57.687 56.048 0.022 0.000 1.311 114 H CB 0.190 29.960 29.762 0.013 0.000 1.377 114 H HN 0.453 nan 8.280 nan 0.000 0.504 115 A N 0.410 123.322 122.820 0.154 0.000 1.933 115 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 115 A C 2.882 180.470 177.584 0.006 0.000 1.175 115 A CA 1.585 53.675 52.037 0.089 0.000 0.628 115 A CB -0.840 18.204 19.000 0.073 0.000 0.814 115 A HN 0.306 nan 8.150 nan 0.000 0.444 116 V N -0.314 119.596 119.914 -0.007 0.000 2.358 116 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 116 V C 3.048 179.102 176.094 -0.066 0.000 1.047 116 V CA 1.837 64.112 62.300 -0.041 0.000 1.035 116 V CB -1.153 30.652 31.823 -0.029 0.000 0.658 116 V HN 0.611 nan 8.190 nan 0.000 0.452 117 A N -0.028 122.752 122.820 -0.067 0.000 1.933 117 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 117 A C 2.397 179.926 177.584 -0.090 0.000 1.175 117 A CA 2.094 54.091 52.037 -0.067 0.000 0.628 117 A CB -0.697 18.251 19.000 -0.086 0.000 0.814 117 A HN 0.564 nan 8.150 nan 0.000 0.444 118 A N -0.198 122.542 122.820 -0.133 0.000 1.898 118 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 118 A C 1.845 179.404 177.584 -0.043 0.000 1.181 118 A CA 2.019 54.007 52.037 -0.082 0.000 0.620 118 A CB -0.629 18.346 19.000 -0.042 0.000 0.819 118 A HN 0.517 nan 8.150 nan 0.000 0.442 119 D N -0.437 119.933 120.400 -0.050 0.000 2.144 119 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 119 D C 1.438 177.689 176.300 -0.081 0.000 0.984 119 D CA 1.066 55.032 54.000 -0.057 0.000 0.834 119 D CB 0.052 40.812 40.800 -0.066 0.000 0.955 119 D HN 0.159 nan 8.370 nan 0.000 0.465 120 K N 0.041 120.380 120.400 -0.102 0.000 2.458 120 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 120 K C 0.116 176.702 176.600 -0.024 0.000 1.024 120 K CA 0.064 56.284 56.287 -0.112 0.000 1.108 120 K CB 0.220 32.621 32.500 -0.164 0.000 0.846 120 K HN -0.050 nan 8.250 nan 0.000 0.518 121 S N 2.049 117.741 115.700 -0.014 0.000 3.711 121 S HA -0.148 4.321 4.470 -0.001 0.000 0.374 121 S C -0.341 174.286 174.600 0.044 0.000 0.969 121 S CA 0.688 58.897 58.200 0.014 0.000 1.198 121 S CB -1.022 62.189 63.200 0.019 0.000 0.903 121 S HN 0.427 nan 8.310 nan 0.000 0.493 122 D N 1.044 121.474 120.400 0.050 0.000 2.477 122 D HA 0.314 4.953 4.640 -0.001 0.000 0.239 122 D C -0.936 175.422 176.300 0.097 0.000 1.102 122 D CA -2.147 51.917 54.000 0.107 0.000 0.901 122 D CB 1.070 41.966 40.800 0.159 0.000 1.026 122 D HN 0.161 nan 8.370 nan 0.000 0.515 123 P HA -0.142 nan 4.420 nan 0.000 0.223 123 P C 1.314 178.690 177.300 0.126 0.000 1.151 123 P CA 0.658 63.812 63.100 0.089 0.000 0.787 123 P CB 0.354 32.103 31.700 0.082 0.000 0.788 124 H N -0.203 118.927 119.070 0.100 0.000 2.357 124 H HA 0.033 4.589 4.556 -0.001 0.000 0.301 124 H C 1.964 177.408 175.328 0.194 0.000 1.082 124 H CA 1.299 57.431 56.048 0.140 0.000 1.342 124 H CB -0.262 29.576 29.762 0.126 0.000 1.389 124 H HN 0.039 nan 8.280 nan 0.000 0.511 125 M N 0.542 120.312 119.600 0.283 0.000 2.156 125 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 125 M C 2.551 178.893 176.300 0.070 0.000 1.067 125 M CA 1.989 57.410 55.300 0.201 0.000 1.131 125 M CB -0.050 32.721 32.600 0.283 0.000 1.368 125 M HN 0.358 nan 8.290 nan 0.000 0.416 126 T N -2.340 112.205 114.554 -0.014 0.000 2.746 126 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 126 T C 1.403 176.162 174.700 0.097 0.000 1.039 126 T CA 1.865 63.891 62.100 -0.123 0.000 1.142 126 T CB -0.819 67.910 68.868 -0.232 0.000 0.866 126 T HN 0.485 nan 8.240 nan 0.000 0.444 127 D N 0.508 120.945 120.400 0.062 0.000 2.097 127 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 127 D C 1.739 178.057 176.300 0.031 0.000 0.989 127 D CA 0.940 54.965 54.000 0.041 0.000 0.827 127 D CB -0.536 40.261 40.800 -0.005 0.000 0.966 127 D HN 0.415 nan 8.370 nan 0.000 0.456 128 F N 0.125 119.981 119.950 -0.157 0.000 2.134 128 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 128 F C 1.792 177.580 175.800 -0.020 0.000 1.097 128 F CA 0.890 58.782 58.000 -0.180 0.000 1.264 128 F CB -0.168 38.550 39.000 -0.471 0.000 1.001 128 F HN 0.017 nan 8.300 nan 0.000 0.479 129 L N 0.601 121.829 121.223 0.008 0.000 2.156 129 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 129 L C 2.236 179.145 176.870 0.066 0.000 1.095 129 L CA 1.491 56.350 54.840 0.030 0.000 0.770 129 L CB -1.216 40.936 42.059 0.155 0.000 0.914 129 L HN 0.207 nan 8.230 nan 0.000 0.439 130 E N -1.507 118.728 120.200 0.058 0.000 2.077 130 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 130 E C 0.570 177.114 176.600 -0.092 0.000 0.989 130 E CA 0.885 57.279 56.400 -0.011 0.000 0.800 130 E CB 0.087 29.797 29.700 0.016 0.000 0.746 130 E HN 0.176 nan 8.360 nan 0.000 0.452 131 S N -0.730 114.883 115.700 -0.145 0.000 2.571 131 S HA 0.245 4.715 4.470 -0.001 0.000 0.284 131 S C -2.364 171.990 174.600 -0.410 0.000 1.128 131 S CA -1.408 56.651 58.200 -0.234 0.000 0.970 131 S CB 1.494 64.599 63.200 -0.158 0.000 1.039 131 S HN -0.074 nan 8.310 nan 0.000 0.485 132 P HA 0.165 nan 4.420 nan 0.000 0.267 132 P C 0.342 177.250 177.300 -0.653 0.000 1.289 132 P CA -0.022 62.734 63.100 -0.574 0.000 0.866 132 P CB 0.007 31.386 31.700 -0.534 0.000 1.309 133 Y N 0.533 120.608 120.300 -0.376 0.000 2.049 133 Y HA -0.189 4.361 4.550 -0.001 0.000 0.277 133 Y C 2.389 178.171 175.900 -0.197 0.000 1.143 133 Y CA 1.156 59.041 58.100 -0.357 0.000 1.115 133 Y CB -1.611 36.617 38.460 -0.386 0.000 0.975 133 Y HN -0.170 nan 8.280 nan 0.000 0.487 134 L N -0.478 120.729 121.223 -0.027 0.000 2.083 134 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 134 L C 2.412 179.243 176.870 -0.065 0.000 1.083 134 L CA 1.607 56.422 54.840 -0.042 0.000 0.752 134 L CB -1.467 40.550 42.059 -0.071 0.000 0.899 134 L HN 0.149 nan 8.230 nan 0.000 0.433 135 S N -0.878 114.762 115.700 -0.100 0.000 2.356 135 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 135 S C 1.898 176.452 174.600 -0.077 0.000 1.032 135 S CA 1.230 59.374 58.200 -0.093 0.000 1.005 135 S CB -0.228 62.901 63.200 -0.118 0.000 0.867 135 S HN 0.481 nan 8.310 nan 0.000 0.449 136 E N 1.534 121.678 120.200 -0.094 0.000 2.110 136 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 136 E C 2.044 178.645 176.600 0.002 0.000 0.988 136 E CA 1.108 57.481 56.400 -0.044 0.000 0.804 136 E CB -0.267 29.418 29.700 -0.024 0.000 0.745 136 E HN 0.378 nan 8.360 nan 0.000 0.458 137 S N 0.532 116.240 115.700 0.013 0.000 2.353 137 S HA -0.175 4.294 4.470 -0.001 0.000 0.222 137 S C 2.158 176.768 174.600 0.017 0.000 1.035 137 S CA 1.699 59.921 58.200 0.036 0.000 1.025 137 S CB -0.588 62.636 63.200 0.039 0.000 0.902 137 S HN 0.440 nan 8.310 nan 0.000 0.440 138 V N 0.832 120.743 119.914 -0.005 0.000 2.626 138 V HA -0.098 4.021 4.120 -0.001 0.000 0.252 138 V C 1.777 177.863 176.094 -0.014 0.000 1.067 138 V CA 1.789 64.083 62.300 -0.010 0.000 1.081 138 V CB -0.687 31.123 31.823 -0.021 0.000 0.686 138 V HN 0.422 nan 8.190 nan 0.000 0.468 139 E N 0.520 120.709 120.200 -0.020 0.000 2.072 139 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 139 E C 2.317 178.905 176.600 -0.020 0.000 0.985 139 E CA 1.814 58.198 56.400 -0.026 0.000 0.801 139 E CB -0.302 29.378 29.700 -0.033 0.000 0.750 139 E HN 0.691 nan 8.360 nan 0.000 0.452 140 T N 1.325 115.877 114.554 -0.002 0.000 2.777 140 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 140 T C 1.966 176.684 174.700 0.029 0.000 1.040 140 T CA 0.749 62.859 62.100 0.017 0.000 1.141 140 T CB -0.133 68.752 68.868 0.029 0.000 0.868 140 T HN 0.097 nan 8.240 nan 0.000 0.444 141 I N 0.855 121.442 120.570 0.029 0.000 2.226 141 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 141 I C 2.569 178.689 176.117 0.005 0.000 1.100 141 I CA 1.128 62.447 61.300 0.032 0.000 1.374 141 I CB -0.242 37.775 38.000 0.029 0.000 1.057 141 I HN 0.117 nan 8.210 nan 0.000 0.413 142 K N 1.690 122.080 120.400 -0.016 0.000 2.057 142 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 142 K C 2.057 178.610 176.600 -0.078 0.000 1.050 142 K CA 1.628 57.894 56.287 -0.036 0.000 0.935 142 K CB -0.250 32.227 32.500 -0.037 0.000 0.715 142 K HN 0.102 nan 8.250 nan 0.000 0.439 143 K N 0.136 120.470 120.400 -0.110 0.000 2.057 143 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 143 K C 2.057 178.435 176.600 -0.369 0.000 1.049 143 K CA 1.439 57.570 56.287 -0.259 0.000 0.931 143 K CB -0.159 32.216 32.500 -0.207 0.000 0.714 143 K HN 0.159 nan 8.250 nan 0.000 0.440 144 L N 0.106 121.257 121.223 -0.119 0.000 2.046 144 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 144 L C 2.588 179.469 176.870 0.019 0.000 1.077 144 L CA 1.401 56.250 54.840 0.014 0.000 0.747 144 L CB -0.746 41.395 42.059 0.138 0.000 0.896 144 L HN 0.451 nan 8.230 nan 0.000 0.432 145 G N -0.451 108.347 108.800 -0.003 0.000 2.418 145 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 145 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 145 G C 1.137 176.043 174.900 0.010 0.000 1.158 145 G CA 0.863 45.969 45.100 0.009 0.000 0.771 145 G HN 0.287 nan 8.290 nan 0.000 0.545 146 D N 0.141 120.523 120.400 -0.030 0.000 2.097 146 D HA -0.083 4.556 4.640 -0.001 0.000 0.195 146 D C 2.259 178.636 176.300 0.128 0.000 0.989 146 D CA 0.908 54.912 54.000 0.006 0.000 0.827 146 D CB -0.402 40.362 40.800 -0.061 0.000 0.966 146 D HN 0.256 nan 8.370 nan 0.000 0.456 147 H N 0.361 119.468 119.070 0.062 0.000 2.352 147 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 147 H C 2.407 177.736 175.328 0.002 0.000 1.097 147 H CA 0.572 56.705 56.048 0.142 0.000 1.311 147 H CB -0.565 29.250 29.762 0.088 0.000 1.377 147 H HN 0.217 nan 8.280 nan 0.000 0.504 148 I N -0.016 120.617 120.570 0.107 0.000 2.226 148 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 148 I C 2.236 178.346 176.117 -0.011 0.000 1.100 148 I CA 1.389 62.686 61.300 -0.005 0.000 1.374 148 I CB -0.302 37.704 38.000 0.010 0.000 1.057 148 I HN 0.198 nan 8.210 nan 0.000 0.413 149 T N 0.065 114.642 114.554 0.037 0.000 2.708 149 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 149 T C 2.114 176.853 174.700 0.066 0.000 1.037 149 T CA 1.847 63.972 62.100 0.042 0.000 1.146 149 T CB -0.141 68.755 68.868 0.047 0.000 0.865 149 T HN 0.308 nan 8.240 nan 0.000 0.435 150 S N 1.355 117.127 115.700 0.120 0.000 2.368 150 S HA -0.008 4.461 4.470 -0.001 0.000 0.224 150 S C 1.913 176.587 174.600 0.124 0.000 1.029 150 S CA 0.572 58.881 58.200 0.182 0.000 0.988 150 S CB -0.466 62.944 63.200 0.350 0.000 0.838 150 S HN 0.205 nan 8.310 nan 0.000 0.462 151 L N 1.954 123.123 121.223 -0.091 0.000 2.093 151 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 151 L C 1.968 178.864 176.870 0.044 0.000 1.085 151 L CA 1.730 56.442 54.840 -0.214 0.000 0.755 151 L CB -0.572 41.122 42.059 -0.609 0.000 0.904 151 L HN 0.113 nan 8.230 nan 0.000 0.435 152 K N -0.633 119.768 120.400 0.000 0.000 2.057 152 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 152 K C 2.099 178.783 176.600 0.141 0.000 1.049 152 K CA 1.577 57.893 56.287 0.049 0.000 0.931 152 K CB -0.093 32.404 32.500 -0.006 0.000 0.714 152 K HN 0.317 nan 8.250 nan 0.000 0.440 153 K N 0.768 121.236 120.400 0.114 0.000 2.009 153 K HA -0.130 4.190 4.320 -0.001 0.000 0.210 153 K C 2.100 178.786 176.600 0.143 0.000 1.049 153 K CA 1.318 57.673 56.287 0.114 0.000 0.929 153 K CB -0.180 32.380 32.500 0.100 0.000 0.714 153 K HN 0.090 nan 8.250 nan 0.000 0.440 154 L N -0.314 121.017 121.223 0.179 0.000 2.141 154 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 154 L C 2.410 179.393 176.870 0.189 0.000 1.094 154 L CA 0.821 55.772 54.840 0.186 0.000 0.763 154 L CB -0.410 41.783 42.059 0.225 0.000 0.908 154 L HN 0.454 nan 8.230 nan 0.000 0.437 155 W N 1.278 122.597 121.300 0.033 0.000 2.363 155 W HA -0.237 4.423 4.660 -0.001 0.000 0.296 155 W C 2.828 179.351 176.519 0.006 0.000 1.212 155 W CA 2.064 59.425 57.345 0.026 0.000 1.260 155 W CB -0.113 29.354 29.460 0.011 0.000 1.131 155 W HN 0.370 nan 8.180 nan 0.000 0.530 156 S N -0.304 115.523 115.700 0.212 0.000 2.400 156 S HA -0.172 4.298 4.470 -0.001 0.000 0.232 156 S C 1.815 176.390 174.600 -0.042 0.000 1.025 156 S CA 1.622 59.877 58.200 0.092 0.000 0.993 156 S CB -0.607 62.641 63.200 0.079 0.000 0.808 156 S HN 0.090 nan 8.310 nan 0.000 0.478 157 S N 0.971 116.623 115.700 -0.081 0.000 2.303 157 S HA 0.123 4.593 4.470 -0.001 0.000 0.207 157 S C 0.411 174.692 174.600 -0.532 0.000 1.025 157 S CA 0.328 58.366 58.200 -0.270 0.000 0.953 157 S CB -0.288 62.840 63.200 -0.119 0.000 0.932 157 S HN 0.654 nan 8.310 nan 0.000 0.472 158 H N 0.396 119.411 119.070 -0.091 0.000 3.108 158 H HA 0.244 4.799 4.556 -0.001 0.000 0.329 158 H C -2.237 172.900 175.328 -0.319 0.000 0.978 158 H CA -1.565 54.383 56.048 -0.168 0.000 1.413 158 H CB 1.629 31.326 29.762 -0.108 0.000 1.670 158 H HN 0.197 nan 8.280 nan 0.000 0.512 159 P HA -0.129 nan 4.420 nan 0.000 0.218 159 P C 1.554 178.474 177.300 -0.634 0.000 1.149 159 P CA 1.239 63.651 63.100 -1.147 0.000 0.817 159 P CB 0.200 30.894 31.700 -1.677 0.000 0.785 160 G N 0.265 108.878 108.800 -0.312 0.000 2.421 160 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 160 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 160 G C 1.662 176.526 174.900 -0.061 0.000 1.171 160 G CA 0.944 45.953 45.100 -0.151 0.000 0.775 160 G HN 0.223 nan 8.290 nan 0.000 0.543 161 M N 0.573 120.147 119.600 -0.043 0.000 2.319 161 M HA 0.173 4.653 4.480 -0.001 0.000 0.265 161 M C 2.775 179.154 176.300 0.132 0.000 1.068 161 M CA 1.199 56.521 55.300 0.036 0.000 1.118 161 M CB -0.012 32.593 32.600 0.008 0.000 1.395 161 M HN 0.304 nan 8.290 nan 0.000 0.435 162 A N 0.605 123.464 122.820 0.064 0.000 1.851 162 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 162 A C 1.847 179.595 177.584 0.273 0.000 1.195 162 A CA 2.135 54.264 52.037 0.155 0.000 0.622 162 A CB -0.885 18.169 19.000 0.090 0.000 0.831 162 A HN 0.618 nan 8.150 nan 0.000 0.444 163 E N -1.848 118.495 120.200 0.237 0.000 2.077 163 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 163 E C 1.926 178.733 176.600 0.344 0.000 0.989 163 E CA 1.496 58.096 56.400 0.334 0.000 0.800 163 E CB -0.338 29.481 29.700 0.199 0.000 0.746 163 E HN 0.770 nan 8.360 nan 0.000 0.452 164 Y N 1.453 121.837 120.300 0.141 0.000 2.145 164 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 164 Y C 1.995 177.932 175.900 0.062 0.000 1.145 164 Y CA 1.518 59.672 58.100 0.090 0.000 1.148 164 Y CB -0.131 38.348 38.460 0.032 0.000 0.981 164 Y HN -0.059 nan 8.280 nan 0.000 0.507 165 L N -1.496 119.862 121.223 0.225 0.000 2.056 165 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 165 L C 2.317 179.204 176.870 0.029 0.000 1.078 165 L CA 1.498 56.397 54.840 0.097 0.000 0.749 165 L CB -0.752 41.467 42.059 0.267 0.000 0.901 165 L HN 0.255 nan 8.230 nan 0.000 0.433 166 F N 1.034 121.000 119.950 0.027 0.000 2.134 166 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 166 F C 2.535 178.219 175.800 -0.192 0.000 1.097 166 F CA 1.751 59.729 58.000 -0.038 0.000 1.264 166 F CB -0.365 38.671 39.000 0.059 0.000 1.001 166 F HN 0.145 nan 8.300 nan 0.000 0.479 167 N N 0.335 119.086 118.700 0.084 0.000 2.149 167 N HA -0.270 4.469 4.740 -0.001 0.000 0.188 167 N C 1.933 177.264 175.510 -0.297 0.000 1.019 167 N CA 1.550 54.552 53.050 -0.080 0.000 0.857 167 N CB -0.133 38.436 38.487 0.137 0.000 0.997 167 N HN 0.227 nan 8.380 nan 0.000 0.426 168 K N 0.180 120.344 120.400 -0.393 0.000 2.044 168 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 168 K C 1.705 178.053 176.600 -0.419 0.000 1.045 168 K CA 1.530 57.528 56.287 -0.482 0.000 0.951 168 K CB -0.361 31.709 32.500 -0.718 0.000 0.738 168 K HN 0.364 nan 8.250 nan 0.000 0.443 169 H N -1.584 117.345 119.070 -0.236 0.000 2.497 169 H HA 0.127 4.682 4.556 -0.001 0.000 0.282 169 H C 1.084 176.200 175.328 -0.353 0.000 1.003 169 H CA 1.295 57.203 56.048 -0.235 0.000 1.307 169 H CB 0.665 30.336 29.762 -0.151 0.000 1.437 169 H HN 0.159 nan 8.280 nan 0.000 0.544 170 T N 0.120 114.371 114.554 -0.505 0.000 3.045 170 T HA 0.022 4.372 4.350 -0.001 0.000 0.239 170 T C 1.380 175.642 174.700 -0.731 0.000 1.008 170 T CA 0.204 61.854 62.100 -0.751 0.000 1.143 170 T CB 0.134 68.089 68.868 -1.521 0.000 0.894 170 T HN 0.005 nan 8.240 nan 0.000 0.451 171 L N 1.187 121.908 121.223 -0.837 0.000 2.554 171 L HA 0.393 4.733 4.340 -0.001 0.000 0.226 171 L C 1.239 177.878 176.870 -0.385 0.000 1.137 171 L CA 0.272 54.710 54.840 -0.669 0.000 0.863 171 L CB -0.929 40.640 42.059 -0.815 0.000 0.985 171 L HN 0.229 nan 8.230 nan 0.000 0.451 172 G N 0.000 108.605 108.800 -0.325 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 172 G CA 0.000 44.974 45.100 -0.209 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925