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 3egm_1_C DATA FIRST_RESID -5 DATA SEQUENCE HHSQDPMLSK DIIKLLNEQV NKEMNSSNLY MSMSSWCYTH SLDGAGLFLF DATA SEQUENCE DHAAEEYEHA KKLIIFLNEN NVPVQLTSIS APEHKFEGLT QIFQKAYEHE DATA SEQUENCE QHISESINNI VDHAIKSKDH ATFNFLQWYV AEQHEEEVLF KDILDKIELI DATA SEQUENCE GNENHGLYLA DQYVKGIAKS RK 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.368 175.328 0.066 0.000 0.993 -5 H CA 0.000 56.074 56.048 0.043 0.000 1.023 -5 H CB 0.000 29.775 29.762 0.022 0.000 1.292 -4 H N 2.446 121.517 119.070 0.001 0.000 2.562 -4 H HA 0.412 4.969 4.556 0.002 0.000 0.314 -4 H C -0.930 174.393 175.328 -0.008 0.000 1.079 -4 H CA -0.121 55.899 56.048 -0.047 0.000 1.349 -4 H CB 0.996 30.751 29.762 -0.013 0.000 1.432 -4 H HN 0.548 nan 8.280 nan 0.000 0.479 -3 S N 4.804 120.168 115.700 -0.560 0.000 2.509 -3 S HA 0.154 4.625 4.470 0.002 0.000 0.297 -3 S C -0.252 173.969 174.600 -0.632 0.000 1.118 -3 S CA -0.991 56.958 58.200 -0.418 0.000 1.074 -3 S CB 1.741 64.800 63.200 -0.235 0.000 1.038 -3 S HN 0.630 nan 8.310 nan 0.000 0.498 -2 Q N 2.208 121.815 119.800 -0.321 0.000 2.395 -2 Q HA 0.128 4.469 4.340 0.002 0.000 0.271 -2 Q C -0.143 175.771 176.000 -0.144 0.000 1.026 -2 Q CA 0.146 55.839 55.803 -0.183 0.000 0.900 -2 Q CB 0.239 28.937 28.738 -0.066 0.000 1.266 -2 Q HN 0.547 nan 8.270 nan 0.000 0.430 -1 D N 2.463 122.821 120.400 -0.071 0.000 2.362 -1 D HA 0.102 4.743 4.640 0.002 0.000 0.238 -1 D C -2.075 174.191 176.300 -0.058 0.000 1.212 -1 D CA -1.020 52.950 54.000 -0.049 0.000 0.902 -1 D CB -0.293 40.504 40.800 -0.005 0.000 1.180 -1 D HN 0.203 nan 8.370 nan 0.000 0.445 0 P HA 0.035 nan 4.420 nan 0.000 0.265 0 P C 0.365 177.628 177.300 -0.062 0.000 1.187 0 P CA 0.326 63.385 63.100 -0.068 0.000 0.766 0 P CB 0.382 32.048 31.700 -0.056 0.000 0.820 1 M N 1.414 120.962 119.600 -0.086 0.000 2.561 1 M HA 0.105 4.586 4.480 0.002 0.000 0.238 1 M C 0.224 176.488 176.300 -0.059 0.000 1.131 1 M CA 0.700 55.955 55.300 -0.074 0.000 1.046 1 M CB -0.140 32.399 32.600 -0.102 0.000 1.532 1 M HN 0.246 nan 8.290 nan 0.000 0.497 2 L N -0.575 120.611 121.223 -0.061 0.000 2.322 2 L HA 0.465 4.806 4.340 0.002 0.000 0.269 2 L C 0.636 177.502 176.870 -0.006 0.000 1.012 2 L CA -1.010 53.815 54.840 -0.024 0.000 0.815 2 L CB 1.735 43.780 42.059 -0.024 0.000 1.295 2 L HN 0.055 nan 8.230 nan 0.000 0.438 3 S N 0.023 115.732 115.700 0.015 0.000 2.584 3 S HA 0.144 4.615 4.470 0.002 0.000 0.270 3 S C 0.801 175.409 174.600 0.014 0.000 1.346 3 S CA -0.454 57.756 58.200 0.017 0.000 1.018 3 S CB 0.999 64.217 63.200 0.029 0.000 0.899 3 S HN 0.657 nan 8.310 nan 0.000 0.542 4 K N 0.755 121.161 120.400 0.010 0.000 2.074 4 K HA -0.156 4.165 4.320 0.002 0.000 0.209 4 K C 1.339 177.943 176.600 0.006 0.000 1.048 4 K CA 2.024 58.315 56.287 0.006 0.000 0.926 4 K CB -0.328 32.175 32.500 0.005 0.000 0.713 4 K HN 0.634 nan 8.250 nan 0.000 0.444 5 D N 0.681 121.089 120.400 0.013 0.000 2.117 5 D HA -0.110 4.531 4.640 0.002 0.000 0.198 5 D C 1.873 178.171 176.300 -0.003 0.000 0.982 5 D CA 0.791 54.793 54.000 0.004 0.000 0.828 5 D CB -0.084 40.733 40.800 0.029 0.000 0.967 5 D HN 0.047 nan 8.370 nan 0.000 0.464 6 I N 0.944 121.529 120.570 0.026 0.000 2.226 6 I HA -0.196 3.975 4.170 0.002 0.000 0.245 6 I C 2.459 178.600 176.117 0.040 0.000 1.100 6 I CA 0.765 62.092 61.300 0.045 0.000 1.374 6 I CB -0.776 37.270 38.000 0.077 0.000 1.057 6 I HN 0.054 nan 8.210 nan 0.000 0.413 7 I N 0.673 121.259 120.570 0.026 0.000 2.163 7 I HA -0.360 3.811 4.170 0.002 0.000 0.243 7 I C 2.673 178.797 176.117 0.011 0.000 1.085 7 I CA 1.546 62.856 61.300 0.016 0.000 1.347 7 I CB -0.397 37.602 38.000 -0.001 0.000 1.044 7 I HN 0.237 nan 8.210 nan 0.000 0.408 8 K N 1.279 121.679 120.400 -0.000 0.000 2.025 8 K HA -0.159 4.162 4.320 0.002 0.000 0.207 8 K C 2.196 178.789 176.600 -0.011 0.000 1.049 8 K CA 1.334 57.616 56.287 -0.008 0.000 0.933 8 K CB -0.066 32.422 32.500 -0.019 0.000 0.714 8 K HN 0.249 nan 8.250 nan 0.000 0.438 9 L N 0.961 122.169 121.223 -0.025 0.000 2.083 9 L HA -0.184 4.157 4.340 0.002 0.000 0.209 9 L C 2.398 179.276 176.870 0.012 0.000 1.083 9 L CA 0.938 55.759 54.840 -0.032 0.000 0.752 9 L CB -0.313 41.703 42.059 -0.072 0.000 0.899 9 L HN 0.232 nan 8.230 nan 0.000 0.433 10 L N -0.643 120.605 121.223 0.040 0.000 2.072 10 L HA -0.179 4.162 4.340 0.002 0.000 0.205 10 L C 2.110 179.015 176.870 0.058 0.000 1.079 10 L CA 1.426 56.310 54.840 0.074 0.000 0.752 10 L CB -0.526 41.605 42.059 0.121 0.000 0.906 10 L HN 0.309 nan 8.230 nan 0.000 0.436 11 N N -0.260 118.463 118.700 0.039 0.000 2.120 11 N HA -0.200 4.541 4.740 0.002 0.000 0.188 11 N C 1.715 177.244 175.510 0.031 0.000 1.024 11 N CA 1.086 54.154 53.050 0.030 0.000 0.852 11 N CB 0.053 38.551 38.487 0.017 0.000 1.003 11 N HN 0.312 nan 8.380 nan 0.000 0.424 12 E N 0.189 120.405 120.200 0.026 0.000 2.085 12 E HA -0.262 4.089 4.350 0.002 0.000 0.194 12 E C 1.860 178.488 176.600 0.047 0.000 0.994 12 E CA 0.935 57.353 56.400 0.030 0.000 0.801 12 E CB 0.002 29.711 29.700 0.014 0.000 0.743 12 E HN 0.264 nan 8.360 nan 0.000 0.453 13 Q N 0.442 120.273 119.800 0.052 0.000 2.119 13 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 13 Q C 2.045 178.096 176.000 0.085 0.000 0.972 13 Q CA 0.998 56.848 55.803 0.078 0.000 0.847 13 Q CB -0.041 28.758 28.738 0.101 0.000 0.903 13 Q HN 0.108 nan 8.270 nan 0.000 0.433 14 V N 1.213 121.164 119.914 0.061 0.000 2.295 14 V HA -0.293 3.828 4.120 0.002 0.000 0.246 14 V C 1.946 178.074 176.094 0.057 0.000 1.049 14 V CA 2.057 64.385 62.300 0.046 0.000 1.024 14 V CB -0.689 31.152 31.823 0.029 0.000 0.648 14 V HN 0.467 nan 8.190 nan 0.000 0.447 15 N N 0.109 118.844 118.700 0.058 0.000 2.166 15 N HA -0.164 4.577 4.740 0.002 0.000 0.186 15 N C 1.857 177.419 175.510 0.087 0.000 1.019 15 N CA 1.291 54.379 53.050 0.064 0.000 0.856 15 N CB -0.251 38.267 38.487 0.052 0.000 0.993 15 N HN 0.527 nan 8.380 nan 0.000 0.426 16 K N 0.968 121.428 120.400 0.100 0.000 2.063 16 K HA -0.101 4.220 4.320 0.002 0.000 0.208 16 K C 1.715 178.413 176.600 0.164 0.000 1.048 16 K CA 0.917 57.286 56.287 0.136 0.000 0.928 16 K CB 0.061 32.641 32.500 0.134 0.000 0.713 16 K HN 0.174 nan 8.250 nan 0.000 0.442 17 E N 0.497 120.791 120.200 0.155 0.000 2.106 17 E HA -0.115 4.236 4.350 0.002 0.000 0.192 17 E C 1.994 178.690 176.600 0.159 0.000 0.984 17 E CA 1.075 57.583 56.400 0.180 0.000 0.806 17 E CB -0.076 29.727 29.700 0.172 0.000 0.750 17 E HN 0.367 nan 8.360 nan 0.000 0.458 18 M N 0.700 120.378 119.600 0.129 0.000 2.117 18 M HA -0.128 4.353 4.480 0.002 0.000 0.262 18 M C 1.868 178.241 176.300 0.122 0.000 1.065 18 M CA 0.995 56.382 55.300 0.144 0.000 1.114 18 M CB -0.200 32.474 32.600 0.124 0.000 1.361 18 M HN 0.010 nan 8.290 nan 0.000 0.408 19 N N -0.300 118.463 118.700 0.106 0.000 2.188 19 N HA -0.116 4.625 4.740 0.002 0.000 0.184 19 N C 1.825 177.367 175.510 0.054 0.000 1.018 19 N CA 1.236 54.330 53.050 0.073 0.000 0.858 19 N CB -0.211 38.316 38.487 0.067 0.000 0.989 19 N HN 0.237 nan 8.380 nan 0.000 0.426 20 S N 0.486 116.269 115.700 0.139 0.000 2.356 20 S HA -0.134 4.337 4.470 0.002 0.000 0.223 20 S C 2.160 176.854 174.600 0.158 0.000 1.032 20 S CA 1.575 59.883 58.200 0.181 0.000 1.005 20 S CB -0.388 63.063 63.200 0.419 0.000 0.867 20 S HN 0.360 nan 8.310 nan 0.000 0.449 21 S N 1.446 117.247 115.700 0.169 0.000 2.365 21 S HA -0.170 4.301 4.470 0.002 0.000 0.225 21 S C 1.848 176.500 174.600 0.086 0.000 1.039 21 S CA 1.778 60.057 58.200 0.132 0.000 1.033 21 S CB -0.780 62.495 63.200 0.125 0.000 0.887 21 S HN 0.615 nan 8.310 nan 0.000 0.447 22 N N 1.315 120.049 118.700 0.056 0.000 2.084 22 N HA -0.073 4.668 4.740 0.002 0.000 0.190 22 N C 1.685 177.206 175.510 0.018 0.000 1.030 22 N CA 1.346 54.418 53.050 0.037 0.000 0.849 22 N CB -0.930 37.575 38.487 0.030 0.000 1.012 22 N HN 0.405 nan 8.380 nan 0.000 0.423 23 L N 0.208 121.382 121.223 -0.081 0.000 2.012 23 L HA -0.163 4.178 4.340 0.002 0.000 0.210 23 L C 1.782 178.540 176.870 -0.186 0.000 1.073 23 L CA 1.673 56.392 54.840 -0.201 0.000 0.748 23 L CB -0.889 40.866 42.059 -0.508 0.000 0.891 23 L HN 0.120 nan 8.230 nan 0.000 0.431 24 Y N -1.411 118.891 120.300 0.003 0.000 2.242 24 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 24 Y C 2.486 178.430 175.900 0.074 0.000 1.137 24 Y CA 1.210 59.330 58.100 0.034 0.000 1.181 24 Y CB -0.586 37.919 38.460 0.075 0.000 0.989 24 Y HN 0.155 nan 8.280 nan 0.000 0.527 25 M N -0.964 118.758 119.600 0.204 0.000 2.108 25 M HA -0.217 4.264 4.480 0.002 0.000 0.261 25 M C 2.494 178.941 176.300 0.246 0.000 1.066 25 M CA 1.561 56.985 55.300 0.207 0.000 1.107 25 M CB -1.427 31.253 32.600 0.134 0.000 1.356 25 M HN 0.238 nan 8.290 nan 0.000 0.406 26 S N -0.069 115.759 115.700 0.214 0.000 2.355 26 S HA -0.068 4.403 4.470 0.002 0.000 0.222 26 S C 1.979 176.781 174.600 0.337 0.000 1.031 26 S CA 1.017 59.394 58.200 0.295 0.000 0.993 26 S CB -0.004 63.378 63.200 0.304 0.000 0.859 26 S HN 0.426 nan 8.310 nan 0.000 0.453 27 M N 0.744 120.419 119.600 0.126 0.000 2.117 27 M HA -0.079 4.402 4.480 0.002 0.000 0.262 27 M C 2.559 178.929 176.300 0.117 0.000 1.065 27 M CA 1.597 56.804 55.300 -0.156 0.000 1.114 27 M CB -0.563 31.840 32.600 -0.328 0.000 1.361 27 M HN 0.433 nan 8.290 nan 0.000 0.408 28 S N -0.283 115.555 115.700 0.230 0.000 2.359 28 S HA -0.191 4.280 4.470 0.002 0.000 0.224 28 S C 2.077 176.911 174.600 0.390 0.000 1.035 28 S CA 2.064 60.443 58.200 0.297 0.000 1.018 28 S CB -0.347 63.100 63.200 0.412 0.000 0.876 28 S HN 0.502 nan 8.310 nan 0.000 0.448 29 S N -0.572 115.387 115.700 0.432 0.000 2.370 29 S HA -0.169 4.302 4.470 0.002 0.000 0.226 29 S C 1.461 176.319 174.600 0.431 0.000 1.033 29 S CA 1.637 60.096 58.200 0.432 0.000 1.011 29 S CB -0.839 62.567 63.200 0.344 0.000 0.852 29 S HN 0.787 nan 8.310 nan 0.000 0.457 30 W N 1.309 122.788 121.300 0.299 0.000 2.318 30 W HA -0.230 4.431 4.660 0.001 0.000 0.313 30 W C 2.583 179.310 176.519 0.346 0.000 1.221 30 W CA 1.848 59.398 57.345 0.341 0.000 1.266 30 W CB -0.865 28.761 29.460 0.276 0.000 1.150 30 W HN 0.366 nan 8.180 nan 0.000 0.496 31 C N -1.289 118.339 119.300 0.546 0.000 2.432 31 C HA -0.203 4.259 4.460 0.002 0.000 0.277 31 C C 2.420 177.518 174.990 0.179 0.000 1.249 31 C CA 1.032 60.268 59.018 0.363 0.000 1.725 31 C CB -1.746 26.132 27.740 0.230 0.000 2.028 31 C HN 0.407 nan 8.230 nan 0.000 0.477 32 Y N 1.474 121.884 120.300 0.184 0.000 2.256 32 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 32 Y C 2.811 178.720 175.900 0.015 0.000 1.155 32 Y CA 1.701 59.858 58.100 0.095 0.000 1.203 32 Y CB -0.340 38.169 38.460 0.082 0.000 0.980 32 Y HN 0.499 nan 8.280 nan 0.000 0.530 33 T N -4.231 110.402 114.554 0.132 0.000 3.129 33 T HA -0.013 4.338 4.350 0.002 0.000 0.251 33 T C 0.315 174.746 174.700 -0.448 0.000 1.117 33 T CA 0.621 62.647 62.100 -0.123 0.000 1.034 33 T CB -0.319 68.457 68.868 -0.154 0.000 0.968 33 T HN 0.328 nan 8.240 nan 0.000 0.526 34 H N 0.563 119.483 119.070 -0.250 0.000 2.510 34 H HA 0.525 5.082 4.556 0.002 0.000 0.266 34 H C 0.600 175.879 175.328 -0.081 0.000 1.146 34 H CA -0.363 55.509 56.048 -0.294 0.000 0.993 34 H CB 0.272 29.602 29.762 -0.720 0.000 1.727 34 H HN 0.209 nan 8.280 nan 0.000 0.590 35 S N 0.138 115.863 115.700 0.041 0.000 3.228 35 S HA -0.174 4.297 4.470 0.002 0.000 0.282 35 S C 0.153 174.821 174.600 0.113 0.000 1.286 35 S CA 0.489 58.736 58.200 0.078 0.000 1.066 35 S CB -1.627 61.612 63.200 0.065 0.000 1.277 35 S HN 0.416 nan 8.310 nan 0.000 0.661 36 L N 2.340 123.633 121.223 0.116 0.000 2.589 36 L HA 0.273 4.614 4.340 0.002 0.000 0.244 36 L C 1.270 178.135 176.870 -0.009 0.000 1.159 36 L CA -0.357 54.543 54.840 0.100 0.000 1.074 36 L CB 0.349 42.510 42.059 0.169 0.000 1.391 36 L HN 0.239 nan 8.230 nan 0.000 0.423 37 D N 0.142 120.545 120.400 0.005 0.000 2.317 37 D HA -0.100 4.541 4.640 0.002 0.000 0.211 37 D C 1.661 177.896 176.300 -0.109 0.000 0.966 37 D CA 0.893 54.843 54.000 -0.083 0.000 0.876 37 D CB 0.277 41.190 40.800 0.189 0.000 0.927 37 D HN 0.394 nan 8.370 nan 0.000 0.519 38 G N 1.117 109.900 108.800 -0.028 0.000 2.434 38 G HA2 -0.138 3.823 3.960 0.002 0.000 0.214 38 G HA3 -0.138 3.823 3.960 0.002 0.000 0.214 38 G C 1.820 176.731 174.900 0.018 0.000 1.202 38 G CA 1.543 46.636 45.100 -0.011 0.000 0.788 38 G HN 0.470 nan 8.290 nan 0.000 0.539 39 A N 0.819 123.660 122.820 0.036 0.000 1.930 39 A HA 0.187 4.508 4.320 0.002 0.000 0.217 39 A C 2.687 180.345 177.584 0.122 0.000 1.175 39 A CA 2.007 54.155 52.037 0.186 0.000 0.627 39 A CB -1.079 18.095 19.000 0.290 0.000 0.815 39 A HN 0.558 nan 8.150 nan 0.000 0.443 40 G N 0.181 108.853 108.800 -0.214 0.000 2.491 40 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 40 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 40 G C 1.512 176.201 174.900 -0.352 0.000 1.180 40 G CA 1.396 46.059 45.100 -0.729 0.000 0.774 40 G HN 0.529 nan 8.290 nan 0.000 0.562 41 L N -0.395 120.724 121.223 -0.173 0.000 2.017 41 L HA 0.112 4.453 4.340 0.002 0.000 0.208 41 L C 2.500 179.531 176.870 0.267 0.000 1.073 41 L CA 1.857 56.815 54.840 0.196 0.000 0.745 41 L CB -0.780 41.385 42.059 0.177 0.000 0.894 41 L HN 0.230 nan 8.230 nan 0.000 0.432 42 F N -0.200 119.806 119.950 0.094 0.000 2.091 42 F HA -0.269 4.259 4.527 0.001 0.000 0.299 42 F C 2.020 177.917 175.800 0.161 0.000 1.103 42 F CA 2.116 60.175 58.000 0.097 0.000 1.228 42 F CB -0.327 38.704 39.000 0.052 0.000 0.984 42 F HN 0.083 nan 8.300 nan 0.000 0.477 43 L N -1.308 120.050 121.223 0.225 0.000 2.156 43 L HA -0.131 4.210 4.340 0.002 0.000 0.208 43 L C 2.334 179.313 176.870 0.181 0.000 1.095 43 L CA 0.992 55.934 54.840 0.169 0.000 0.770 43 L CB -0.810 41.422 42.059 0.288 0.000 0.914 43 L HN 0.238 nan 8.230 nan 0.000 0.439 44 F N 1.383 121.410 119.950 0.128 0.000 2.075 44 F HA -0.271 4.256 4.527 0.001 0.000 0.297 44 F C 2.183 178.015 175.800 0.053 0.000 1.113 44 F CA 1.871 59.956 58.000 0.143 0.000 1.218 44 F CB -0.146 38.996 39.000 0.237 0.000 0.984 44 F HN 0.089 nan 8.300 nan 0.000 0.472 45 D N -1.084 119.428 120.400 0.187 0.000 2.178 45 D HA -0.210 4.431 4.640 0.002 0.000 0.201 45 D C 1.979 178.195 176.300 -0.140 0.000 0.980 45 D CA 1.649 55.659 54.000 0.017 0.000 0.842 45 D CB -0.547 40.296 40.800 0.072 0.000 0.948 45 D HN 0.475 nan 8.370 nan 0.000 0.472 46 H N 0.550 119.427 119.070 -0.321 0.000 2.363 46 H HA 0.104 4.661 4.556 0.001 0.000 0.301 46 H C 1.884 177.058 175.328 -0.256 0.000 1.074 46 H CA 1.724 57.550 56.048 -0.370 0.000 1.354 46 H CB -0.129 29.287 29.762 -0.576 0.000 1.397 46 H HN 0.027 nan 8.280 nan 0.000 0.516 47 A N 1.028 123.708 122.820 -0.233 0.000 1.892 47 A HA -0.184 4.137 4.320 0.002 0.000 0.218 47 A C 2.630 180.086 177.584 -0.213 0.000 1.188 47 A CA 2.137 54.092 52.037 -0.137 0.000 0.631 47 A CB -1.499 17.466 19.000 -0.058 0.000 0.822 47 A HN 0.619 nan 8.150 nan 0.000 0.447 48 A N -0.752 121.881 122.820 -0.312 0.000 1.933 48 A HA -0.154 4.167 4.320 0.002 0.000 0.218 48 A C 1.975 179.461 177.584 -0.164 0.000 1.175 48 A CA 2.181 54.065 52.037 -0.255 0.000 0.628 48 A CB -0.439 18.373 19.000 -0.313 0.000 0.814 48 A HN 0.519 nan 8.150 nan 0.000 0.444 49 E N 0.152 120.204 120.200 -0.246 0.000 2.152 49 E HA -0.125 4.226 4.350 0.002 0.000 0.192 49 E C 1.845 178.114 176.600 -0.552 0.000 0.983 49 E CA 1.179 57.384 56.400 -0.325 0.000 0.818 49 E CB -0.130 29.413 29.700 -0.261 0.000 0.758 49 E HN 0.549 nan 8.360 nan 0.000 0.467 50 E N -0.509 119.444 120.200 -0.411 0.000 2.106 50 E HA -0.194 4.157 4.350 0.002 0.000 0.192 50 E C 1.878 178.447 176.600 -0.052 0.000 0.984 50 E CA 0.877 57.154 56.400 -0.205 0.000 0.806 50 E CB -0.608 29.079 29.700 -0.022 0.000 0.750 50 E HN 0.444 nan 8.360 nan 0.000 0.458 51 Y N 2.288 122.505 120.300 -0.139 0.000 2.242 51 Y HA -0.160 4.390 4.550 0.001 0.000 0.291 51 Y C 2.053 177.910 175.900 -0.073 0.000 1.137 51 Y CA 1.419 59.474 58.100 -0.074 0.000 1.181 51 Y CB 0.229 38.640 38.460 -0.082 0.000 0.989 51 Y HN -0.075 nan 8.280 nan 0.000 0.527 52 E N -0.348 119.812 120.200 -0.067 0.000 2.110 52 E HA -0.239 4.112 4.350 0.002 0.000 0.193 52 E C 1.948 178.504 176.600 -0.073 0.000 0.988 52 E CA 1.898 58.231 56.400 -0.112 0.000 0.804 52 E CB -0.632 29.000 29.700 -0.113 0.000 0.745 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 H N 0.502 119.584 119.070 0.019 0.000 2.353 53 H HA -0.035 4.522 4.556 0.002 0.000 0.300 53 H C 2.136 177.436 175.328 -0.047 0.000 1.090 53 H CA 0.986 57.076 56.048 0.069 0.000 1.327 53 H CB 0.020 29.861 29.762 0.133 0.000 1.383 53 H HN 0.202 nan 8.280 nan 0.000 0.508 54 A N 1.605 124.430 122.820 0.008 0.000 1.908 54 A HA -0.222 4.099 4.320 0.002 0.000 0.218 54 A C 2.123 179.618 177.584 -0.148 0.000 1.181 54 A CA 1.733 53.715 52.037 -0.090 0.000 0.627 54 A CB -0.332 18.569 19.000 -0.166 0.000 0.818 54 A HN 0.326 nan 8.150 nan 0.000 0.445 55 K N -0.291 119.949 120.400 -0.267 0.000 2.057 55 K HA -0.145 4.176 4.320 0.002 0.000 0.207 55 K C 2.099 178.664 176.600 -0.057 0.000 1.049 55 K CA 1.665 57.830 56.287 -0.203 0.000 0.931 55 K CB -0.189 32.166 32.500 -0.241 0.000 0.714 55 K HN 0.430 nan 8.250 nan 0.000 0.440 56 K N 0.814 121.209 120.400 -0.009 0.000 2.097 56 K HA -0.084 4.237 4.320 0.002 0.000 0.206 56 K C 2.132 178.899 176.600 0.278 0.000 1.049 56 K CA 0.996 57.327 56.287 0.073 0.000 0.933 56 K CB -0.104 32.340 32.500 -0.094 0.000 0.717 56 K HN 0.081 nan 8.250 nan 0.000 0.442 57 L N 0.691 122.052 121.223 0.231 0.000 2.046 57 L HA -0.185 4.156 4.340 0.002 0.000 0.208 57 L C 2.317 179.273 176.870 0.143 0.000 1.077 57 L CA 1.111 56.090 54.840 0.231 0.000 0.747 57 L CB -0.392 41.718 42.059 0.084 0.000 0.896 57 L HN 0.152 nan 8.230 nan 0.000 0.432 58 I N -0.167 120.438 120.570 0.057 0.000 2.226 58 I HA -0.328 3.843 4.170 0.002 0.000 0.245 58 I C 2.421 178.545 176.117 0.011 0.000 1.100 58 I CA 1.518 62.826 61.300 0.014 0.000 1.374 58 I CB -0.184 37.798 38.000 -0.029 0.000 1.057 58 I HN 0.161 nan 8.210 nan 0.000 0.413 59 I N -0.118 120.469 120.570 0.028 0.000 2.163 59 I HA -0.351 3.820 4.170 0.002 0.000 0.243 59 I C 2.464 178.579 176.117 -0.004 0.000 1.085 59 I CA 1.609 62.918 61.300 0.015 0.000 1.347 59 I CB -0.398 37.623 38.000 0.035 0.000 1.044 59 I HN 0.155 nan 8.210 nan 0.000 0.408 60 F N 1.333 121.171 119.950 -0.187 0.000 2.161 60 F HA -0.212 4.316 4.527 0.001 0.000 0.300 60 F C 2.173 177.811 175.800 -0.269 0.000 1.089 60 F CA 1.611 59.366 58.000 -0.408 0.000 1.282 60 F CB -0.228 38.164 39.000 -1.014 0.000 1.010 60 F HN -0.097 nan 8.300 nan 0.000 0.485 61 L N -0.163 120.977 121.223 -0.139 0.000 2.027 61 L HA -0.256 4.085 4.340 0.002 0.000 0.206 61 L C 2.330 179.086 176.870 -0.190 0.000 1.074 61 L CA 1.250 55.986 54.840 -0.174 0.000 0.745 61 L CB -0.941 41.087 42.059 -0.051 0.000 0.898 61 L HN 0.120 nan 8.230 nan 0.000 0.433 62 N N 0.553 119.176 118.700 -0.129 0.000 2.061 62 N HA -0.254 4.487 4.740 0.002 0.000 0.193 62 N C 1.703 177.126 175.510 -0.145 0.000 1.030 62 N CA 1.911 54.895 53.050 -0.110 0.000 0.856 62 N CB -0.392 38.054 38.487 -0.069 0.000 1.023 62 N HN 0.552 nan 8.380 nan 0.000 0.424 63 E N 0.234 120.322 120.200 -0.187 0.000 2.204 63 E HA -0.103 4.248 4.350 0.002 0.000 0.195 63 E C 0.668 177.123 176.600 -0.243 0.000 0.990 63 E CA 0.922 57.208 56.400 -0.191 0.000 0.821 63 E CB -0.195 29.399 29.700 -0.177 0.000 0.750 63 E HN 0.263 nan 8.360 nan 0.000 0.477 64 N N 0.970 119.460 118.700 -0.351 0.000 2.383 64 N HA 0.001 4.742 4.740 0.002 0.000 0.192 64 N C -0.406 174.982 175.510 -0.204 0.000 1.141 64 N CA 0.236 53.090 53.050 -0.326 0.000 0.851 64 N CB 0.144 38.334 38.487 -0.496 0.000 0.976 64 N HN 0.145 nan 8.380 nan 0.000 0.465 65 N N -0.032 118.570 118.700 -0.163 0.000 2.725 65 N HA -0.146 4.595 4.740 0.002 0.000 0.249 65 N C -1.151 174.293 175.510 -0.109 0.000 1.103 65 N CA 0.410 53.389 53.050 -0.119 0.000 0.707 65 N CB -1.435 36.990 38.487 -0.104 0.000 1.043 65 N HN -0.008 nan 8.380 nan 0.000 0.553 66 V N 0.768 120.608 119.914 -0.122 0.000 2.383 66 V HA 0.356 4.477 4.120 0.002 0.000 0.275 66 V C -1.811 174.241 176.094 -0.069 0.000 1.036 66 V CA -1.464 60.780 62.300 -0.094 0.000 0.889 66 V CB 1.579 33.339 31.823 -0.105 0.000 0.985 66 V HN -0.030 nan 8.190 nan 0.000 0.459 67 P HA 0.092 nan 4.420 nan 0.000 0.267 67 P C -0.417 176.867 177.300 -0.027 0.000 1.205 67 P CA 0.039 63.117 63.100 -0.037 0.000 0.765 67 P CB 0.446 32.128 31.700 -0.031 0.000 0.828 68 V N 5.102 125.003 119.914 -0.022 0.000 2.488 68 V HA 0.101 4.222 4.120 0.002 0.000 0.277 68 V C 0.608 176.699 176.094 -0.004 0.000 1.046 68 V CA 0.263 62.557 62.300 -0.011 0.000 0.986 68 V CB 0.418 32.235 31.823 -0.010 0.000 0.989 68 V HN 0.491 nan 8.190 nan 0.000 0.475 69 Q N 4.862 124.663 119.800 0.002 0.000 2.607 69 Q HA 0.466 4.807 4.340 0.002 0.000 0.247 69 Q C -1.005 175.002 176.000 0.012 0.000 1.033 69 Q CA -0.215 55.591 55.803 0.005 0.000 0.769 69 Q CB 1.385 30.125 28.738 0.003 0.000 1.169 69 Q HN 0.667 nan 8.270 nan 0.000 0.508 70 L N 2.320 123.552 121.223 0.015 0.000 2.360 70 L HA 0.286 4.627 4.340 0.002 0.000 0.276 70 L C 0.891 177.774 176.870 0.022 0.000 1.121 70 L CA -0.184 54.670 54.840 0.023 0.000 0.845 70 L CB 0.321 42.397 42.059 0.028 0.000 1.143 70 L HN 0.525 nan 8.230 nan 0.000 0.452 71 T N -0.675 113.894 114.554 0.025 0.000 2.862 71 T HA 0.345 4.696 4.350 0.002 0.000 0.276 71 T C 0.428 175.142 174.700 0.024 0.000 0.974 71 T CA -0.847 61.266 62.100 0.022 0.000 0.966 71 T CB 1.371 70.253 68.868 0.022 0.000 1.072 71 T HN 0.612 nan 8.240 nan 0.000 0.538 72 S N -0.132 115.580 115.700 0.020 0.000 2.568 72 S HA 0.294 4.765 4.470 0.002 0.000 0.282 72 S C -0.218 174.396 174.600 0.022 0.000 1.338 72 S CA -0.786 57.425 58.200 0.019 0.000 1.045 72 S CB -0.479 62.729 63.200 0.014 0.000 0.873 72 S HN 0.555 nan 8.310 nan 0.000 0.516 73 I N 2.522 123.106 120.570 0.023 0.000 2.365 73 I HA 0.318 4.489 4.170 0.002 0.000 0.291 73 I C 0.489 176.616 176.117 0.017 0.000 1.004 73 I CA 0.492 61.807 61.300 0.025 0.000 1.311 73 I CB 1.604 39.622 38.000 0.030 0.000 1.401 73 I HN 0.765 nan 8.210 nan 0.000 0.491 74 S N 5.062 120.771 115.700 0.014 0.000 2.480 74 S HA 0.711 5.182 4.470 0.002 0.000 0.286 74 S C 0.003 174.608 174.600 0.008 0.000 1.180 74 S CA -0.815 57.389 58.200 0.008 0.000 1.075 74 S CB 0.754 63.957 63.200 0.004 0.000 0.996 74 S HN 0.736 nan 8.310 nan 0.000 0.487 75 A N 6.435 129.259 122.820 0.007 0.000 2.584 75 A HA 0.289 4.610 4.320 0.002 0.000 0.239 75 A C -1.814 175.781 177.584 0.018 0.000 1.043 75 A CA -0.535 51.509 52.037 0.011 0.000 0.756 75 A CB -0.588 18.413 19.000 0.001 0.000 0.963 75 A HN 0.668 nan 8.150 nan 0.000 0.511 76 P HA 0.212 nan 4.420 nan 0.000 0.274 76 P C -0.160 177.175 177.300 0.059 0.000 1.237 76 P CA -0.410 62.707 63.100 0.027 0.000 0.793 76 P CB 0.502 32.227 31.700 0.041 0.000 0.977 77 E N 1.162 121.368 120.200 0.009 0.000 2.502 77 E HA -0.139 4.212 4.350 0.002 0.000 0.261 77 E C 0.868 177.442 176.600 -0.044 0.000 0.974 77 E CA 0.635 56.982 56.400 -0.088 0.000 0.936 77 E CB 0.073 29.627 29.700 -0.244 0.000 0.926 77 E HN 0.547 nan 8.360 nan 0.000 0.459 78 H N 2.326 121.244 119.070 -0.253 0.000 3.241 78 H HA 0.298 4.855 4.556 0.002 0.000 0.260 78 H C -0.415 174.784 175.328 -0.215 0.000 1.084 78 H CA -0.404 55.599 56.048 -0.075 0.000 1.203 78 H CB 0.424 30.221 29.762 0.059 0.000 1.524 78 H HN 0.142 nan 8.280 nan 0.000 0.521 79 K N 1.460 121.242 120.400 -1.030 0.000 2.211 79 K HA 0.381 4.702 4.320 0.002 0.000 0.275 79 K C -1.225 174.733 176.600 -1.071 0.000 1.024 79 K CA -0.355 55.489 56.287 -0.739 0.000 0.887 79 K CB 1.318 33.462 32.500 -0.595 0.000 1.084 79 K HN 0.029 nan 8.250 nan 0.000 0.463 80 F N -0.158 119.573 119.950 -0.366 0.000 2.613 80 F HA 0.268 4.796 4.527 0.002 0.000 0.314 80 F C 1.490 176.939 175.800 -0.586 0.000 1.075 80 F CA -0.800 56.804 58.000 -0.661 0.000 0.945 80 F CB 1.762 40.082 39.000 -1.133 0.000 1.310 80 F HN 0.471 nan 8.300 nan 0.000 0.467 81 E N 0.658 120.694 120.200 -0.274 0.000 2.190 81 E HA 0.375 4.726 4.350 0.002 0.000 0.191 81 E C 0.611 177.117 176.600 -0.158 0.000 0.978 81 E CA 0.394 56.716 56.400 -0.131 0.000 0.839 81 E CB 0.622 30.283 29.700 -0.065 0.000 0.787 81 E HN 0.778 nan 8.360 nan 0.000 0.473 82 G N -0.174 108.363 108.800 -0.438 0.000 2.320 82 G HA2 0.082 4.043 3.960 0.002 0.000 0.296 82 G HA3 0.082 4.043 3.960 0.002 0.000 0.296 82 G C -0.310 174.447 174.900 -0.237 0.000 1.306 82 G CA -0.707 44.251 45.100 -0.236 0.000 0.836 82 G HN 0.018 nan 8.290 nan 0.000 0.517 83 L N 0.299 121.543 121.223 0.035 0.000 2.012 83 L HA 0.058 4.399 4.340 0.002 0.000 0.210 83 L C 2.878 179.835 176.870 0.145 0.000 1.073 83 L CA 3.505 58.423 54.840 0.129 0.000 0.748 83 L CB -0.792 41.368 42.059 0.169 0.000 0.891 83 L HN 0.688 nan 8.230 nan 0.000 0.431 84 T N -0.894 113.706 114.554 0.076 0.000 2.674 84 T HA -0.251 4.100 4.350 0.002 0.000 0.265 84 T C 1.765 176.514 174.700 0.080 0.000 1.039 84 T CA 1.643 63.789 62.100 0.078 0.000 1.150 84 T CB -0.270 68.619 68.868 0.035 0.000 0.864 84 T HN 0.466 nan 8.240 nan 0.000 0.427 85 Q N 0.353 120.159 119.800 0.010 0.000 2.096 85 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 85 Q C 2.385 178.364 176.000 -0.035 0.000 0.982 85 Q CA 1.339 57.136 55.803 -0.010 0.000 0.850 85 Q CB -0.340 28.369 28.738 -0.049 0.000 0.901 85 Q HN 0.546 nan 8.270 nan 0.000 0.422 86 I N -0.087 120.399 120.570 -0.139 0.000 2.163 86 I HA -0.293 3.878 4.170 0.002 0.000 0.243 86 I C 1.884 177.890 176.117 -0.185 0.000 1.085 86 I CA 1.357 62.472 61.300 -0.308 0.000 1.347 86 I CB -0.279 37.429 38.000 -0.487 0.000 1.044 86 I HN 0.170 nan 8.210 nan 0.000 0.408 87 F N 0.569 120.536 119.950 0.028 0.000 2.367 87 F HA -0.122 4.406 4.527 0.001 0.000 0.298 87 F C 2.612 178.523 175.800 0.187 0.000 1.094 87 F CA 0.926 59.018 58.000 0.154 0.000 1.409 87 F CB -0.322 38.736 39.000 0.098 0.000 1.064 87 F HN 0.054 nan 8.300 nan 0.000 0.528 88 Q N 0.254 120.200 119.800 0.244 0.000 2.046 88 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 88 Q C 2.156 178.253 176.000 0.163 0.000 0.975 88 Q CA 1.379 57.307 55.803 0.208 0.000 0.836 88 Q CB -0.179 28.637 28.738 0.129 0.000 0.896 88 Q HN 0.359 nan 8.270 nan 0.000 0.428 89 K N 0.340 120.788 120.400 0.080 0.000 2.026 89 K HA -0.140 4.181 4.320 0.002 0.000 0.208 89 K C 2.146 178.766 176.600 0.034 0.000 1.048 89 K CA 1.145 57.451 56.287 0.031 0.000 0.929 89 K CB -0.203 32.293 32.500 -0.007 0.000 0.713 89 K HN 0.145 nan 8.250 nan 0.000 0.439 90 A N 0.906 123.745 122.820 0.031 0.000 1.883 90 A HA -0.227 4.094 4.320 0.002 0.000 0.217 90 A C 2.096 179.727 177.584 0.079 0.000 1.186 90 A CA 1.525 53.590 52.037 0.046 0.000 0.624 90 A CB -0.885 18.171 19.000 0.093 0.000 0.822 90 A HN 0.415 nan 8.150 nan 0.000 0.444 91 Y N 1.070 121.431 120.300 0.101 0.000 2.128 91 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 91 Y C 2.212 178.151 175.900 0.065 0.000 1.154 91 Y CA 2.061 60.232 58.100 0.120 0.000 1.149 91 Y CB -0.635 37.947 38.460 0.202 0.000 0.976 91 Y HN 0.528 nan 8.280 nan 0.000 0.505 92 E N -1.409 118.768 120.200 -0.038 0.000 2.085 92 E HA -0.307 4.044 4.350 0.002 0.000 0.194 92 E C 2.060 178.631 176.600 -0.049 0.000 0.994 92 E CA 1.464 57.792 56.400 -0.119 0.000 0.801 92 E CB -0.411 29.272 29.700 -0.028 0.000 0.743 92 E HN 0.597 nan 8.360 nan 0.000 0.453 93 H N 1.079 120.101 119.070 -0.081 0.000 2.319 93 H HA -0.107 4.450 4.556 0.002 0.000 0.299 93 H C 1.917 177.246 175.328 0.002 0.000 1.092 93 H CA 1.667 57.686 56.048 -0.049 0.000 1.302 93 H CB 0.186 29.888 29.762 -0.099 0.000 1.373 93 H HN 0.030 nan 8.280 nan 0.000 0.497 94 E N 0.580 120.723 120.200 -0.094 0.000 2.110 94 E HA -0.185 4.166 4.350 0.002 0.000 0.193 94 E C 2.274 178.785 176.600 -0.148 0.000 0.988 94 E CA 1.116 57.440 56.400 -0.127 0.000 0.804 94 E CB -0.223 29.431 29.700 -0.076 0.000 0.745 94 E HN 0.706 nan 8.360 nan 0.000 0.458 95 Q N -0.359 119.323 119.800 -0.196 0.000 2.096 95 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 95 Q C 2.188 178.105 176.000 -0.139 0.000 0.982 95 Q CA 1.764 57.449 55.803 -0.197 0.000 0.850 95 Q CB -0.400 28.165 28.738 -0.288 0.000 0.901 95 Q HN 0.457 nan 8.270 nan 0.000 0.422 96 H N 0.598 119.547 119.070 -0.201 0.000 2.353 96 H HA -0.121 4.436 4.556 0.002 0.000 0.300 96 H C 1.783 176.990 175.328 -0.202 0.000 1.090 96 H CA 1.616 57.558 56.048 -0.177 0.000 1.327 96 H CB 0.061 29.729 29.762 -0.156 0.000 1.383 96 H HN 0.118 nan 8.280 nan 0.000 0.508 97 I N 0.172 120.554 120.570 -0.313 0.000 2.179 97 I HA -0.229 3.942 4.170 0.002 0.000 0.242 97 I C 2.415 178.337 176.117 -0.324 0.000 1.088 97 I CA 1.218 62.321 61.300 -0.329 0.000 1.357 97 I CB -1.311 36.548 38.000 -0.235 0.000 1.051 97 I HN 0.315 nan 8.210 nan 0.000 0.409 98 S N 0.364 115.907 115.700 -0.261 0.000 2.359 98 S HA -0.258 4.213 4.470 0.002 0.000 0.224 98 S C 1.951 176.408 174.600 -0.238 0.000 1.035 98 S CA 1.661 59.717 58.200 -0.240 0.000 1.018 98 S CB -0.345 62.767 63.200 -0.147 0.000 0.876 98 S HN 0.495 nan 8.310 nan 0.000 0.448 99 E N 1.101 121.166 120.200 -0.225 0.000 2.085 99 E HA -0.190 4.161 4.350 0.002 0.000 0.194 99 E C 2.163 178.628 176.600 -0.226 0.000 0.994 99 E CA 1.550 57.832 56.400 -0.198 0.000 0.801 99 E CB -0.169 29.426 29.700 -0.176 0.000 0.743 99 E HN 0.627 nan 8.360 nan 0.000 0.453 100 S N 0.297 115.801 115.700 -0.327 0.000 2.382 100 S HA -0.150 4.321 4.470 0.002 0.000 0.228 100 S C 2.055 176.533 174.600 -0.203 0.000 1.027 100 S CA 1.118 59.149 58.200 -0.280 0.000 0.991 100 S CB -0.543 62.444 63.200 -0.356 0.000 0.823 100 S HN 0.327 nan 8.310 nan 0.000 0.469 101 I N 2.457 122.870 120.570 -0.260 0.000 2.202 101 I HA -0.157 4.014 4.170 0.002 0.000 0.242 101 I C 2.438 178.428 176.117 -0.211 0.000 1.091 101 I CA 1.129 62.259 61.300 -0.283 0.000 1.368 101 I CB -0.666 37.013 38.000 -0.535 0.000 1.058 101 I HN 0.255 nan 8.210 nan 0.000 0.410 102 N N 1.217 119.801 118.700 -0.194 0.000 2.137 102 N HA -0.249 4.492 4.740 0.002 0.000 0.190 102 N C 1.632 177.108 175.510 -0.057 0.000 1.017 102 N CA 1.651 54.625 53.050 -0.126 0.000 0.859 102 N CB -0.803 37.619 38.487 -0.109 0.000 1.002 102 N HN 0.372 nan 8.380 nan 0.000 0.428 103 N N 0.927 119.599 118.700 -0.046 0.000 2.120 103 N HA -0.035 4.706 4.740 0.002 0.000 0.188 103 N C 1.642 177.214 175.510 0.104 0.000 1.024 103 N CA 0.940 54.017 53.050 0.045 0.000 0.852 103 N CB -0.149 38.335 38.487 -0.005 0.000 1.003 103 N HN 0.257 nan 8.380 nan 0.000 0.424 104 I N -0.630 119.942 120.570 0.005 0.000 2.252 104 I HA -0.198 3.973 4.170 0.002 0.000 0.245 104 I C 2.009 178.160 176.117 0.056 0.000 1.102 104 I CA 0.646 61.959 61.300 0.022 0.000 1.385 104 I CB -0.362 37.634 38.000 -0.007 0.000 1.064 104 I HN 0.005 nan 8.210 nan 0.000 0.414 105 V N 1.105 121.014 119.914 -0.009 0.000 2.343 105 V HA -0.332 3.789 4.120 0.002 0.000 0.247 105 V C 2.253 178.407 176.094 0.099 0.000 1.051 105 V CA 2.409 64.705 62.300 -0.007 0.000 1.036 105 V CB -0.723 31.018 31.823 -0.136 0.000 0.654 105 V HN 0.472 nan 8.190 nan 0.000 0.451 106 D N -0.709 119.735 120.400 0.074 0.000 2.104 106 D HA -0.227 4.414 4.640 0.002 0.000 0.194 106 D C 2.115 178.417 176.300 0.004 0.000 0.994 106 D CA 1.586 55.611 54.000 0.043 0.000 0.830 106 D CB -0.193 40.611 40.800 0.008 0.000 0.959 106 D HN 0.571 nan 8.370 nan 0.000 0.452 107 H N -0.837 118.238 119.070 0.009 0.000 2.457 107 H HA 0.068 4.625 4.556 0.002 0.000 0.294 107 H C 1.939 177.270 175.328 0.005 0.000 1.064 107 H CA 1.015 57.066 56.048 0.006 0.000 1.330 107 H CB 0.122 29.887 29.762 0.004 0.000 1.395 107 H HN 0.245 nan 8.280 nan 0.000 0.541 108 A N 1.100 123.991 122.820 0.119 0.000 1.930 108 A HA -0.081 4.240 4.320 0.002 0.000 0.217 108 A C 2.537 180.076 177.584 -0.076 0.000 1.175 108 A CA 0.710 52.777 52.037 0.050 0.000 0.627 108 A CB -0.546 18.514 19.000 0.100 0.000 0.815 108 A HN 0.226 nan 8.150 nan 0.000 0.443 109 I N -0.250 120.302 120.570 -0.029 0.000 2.142 109 I HA -0.284 3.887 4.170 0.002 0.000 0.240 109 I C 2.378 178.454 176.117 -0.068 0.000 1.078 109 I CA 1.636 62.882 61.300 -0.091 0.000 1.343 109 I CB -0.332 37.675 38.000 0.012 0.000 1.046 109 I HN 0.287 nan 8.210 nan 0.000 0.405 110 K N -0.035 120.331 120.400 -0.057 0.000 2.152 110 K HA -0.154 4.167 4.320 0.002 0.000 0.206 110 K C 2.094 178.676 176.600 -0.030 0.000 1.048 110 K CA 1.528 57.779 56.287 -0.060 0.000 0.933 110 K CB -0.250 32.175 32.500 -0.125 0.000 0.721 110 K HN 0.163 nan 8.250 nan 0.000 0.447 111 S N 0.298 115.986 115.700 -0.021 0.000 2.575 111 S HA 0.032 4.503 4.470 0.002 0.000 0.215 111 S C -0.053 174.540 174.600 -0.011 0.000 0.966 111 S CA 0.033 58.234 58.200 0.002 0.000 0.911 111 S CB -0.136 63.083 63.200 0.031 0.000 0.780 111 S HN 0.201 nan 8.310 nan 0.000 0.514 112 K N 1.193 121.563 120.400 -0.049 0.000 3.088 112 K HA -0.175 4.146 4.320 0.002 0.000 0.273 112 K C -0.809 175.755 176.600 -0.060 0.000 1.111 112 K CA 0.863 57.135 56.287 -0.025 0.000 0.803 112 K CB -1.757 30.789 32.500 0.078 0.000 1.226 112 K HN 0.348 nan 8.250 nan 0.000 0.485 113 D N 0.715 121.029 120.400 -0.142 0.000 2.522 113 D HA 0.076 4.717 4.640 0.002 0.000 0.218 113 D C 0.908 177.151 176.300 -0.096 0.000 1.149 113 D CA -0.142 53.834 54.000 -0.040 0.000 0.981 113 D CB 0.278 41.099 40.800 0.035 0.000 1.041 113 D HN 0.195 nan 8.370 nan 0.000 0.518 114 H N 1.748 120.897 119.070 0.132 0.000 2.525 114 H HA 0.082 4.639 4.556 0.002 0.000 0.275 114 H C 1.737 177.206 175.328 0.234 0.000 0.984 114 H CA 0.826 56.971 56.048 0.162 0.000 1.264 114 H CB 0.476 30.261 29.762 0.040 0.000 1.432 114 H HN 0.491 nan 8.280 nan 0.000 0.549 115 A N 0.663 123.654 122.820 0.286 0.000 1.883 115 A HA -0.173 4.148 4.320 0.002 0.000 0.217 115 A C 2.542 180.346 177.584 0.367 0.000 1.186 115 A CA 2.204 54.423 52.037 0.305 0.000 0.624 115 A CB -0.817 18.338 19.000 0.259 0.000 0.822 115 A HN 0.315 nan 8.150 nan 0.000 0.444 116 T N -1.117 113.641 114.554 0.339 0.000 2.770 116 T HA -0.064 4.287 4.350 0.002 0.000 0.263 116 T C 1.600 176.409 174.700 0.180 0.000 1.039 116 T CA 1.286 63.556 62.100 0.283 0.000 1.142 116 T CB -0.413 68.622 68.868 0.279 0.000 0.868 116 T HN 0.469 nan 8.240 nan 0.000 0.435 117 F N 3.039 123.018 119.950 0.049 0.000 2.063 117 F HA -0.250 4.278 4.527 0.002 0.000 0.298 117 F C 2.381 178.208 175.800 0.045 0.000 1.109 117 F CA 1.801 59.814 58.000 0.021 0.000 1.212 117 F CB -0.336 38.679 39.000 0.025 0.000 0.973 117 F HN 0.117 nan 8.300 nan 0.000 0.480 118 N N 0.156 119.085 118.700 0.382 0.000 2.120 118 N HA -0.278 4.463 4.740 0.002 0.000 0.188 118 N C 2.173 177.746 175.510 0.104 0.000 1.024 118 N CA 1.726 54.937 53.050 0.268 0.000 0.852 118 N CB -0.654 38.025 38.487 0.320 0.000 1.003 118 N HN 0.483 nan 8.380 nan 0.000 0.424 119 F N 1.698 121.629 119.950 -0.032 0.000 2.161 119 F HA -0.067 4.461 4.527 0.001 0.000 0.300 119 F C 2.036 177.721 175.800 -0.192 0.000 1.089 119 F CA 1.048 58.974 58.000 -0.124 0.000 1.282 119 F CB -0.219 38.447 39.000 -0.557 0.000 1.010 119 F HN -0.003 nan 8.300 nan 0.000 0.485 120 L N 0.309 121.206 121.223 -0.544 0.000 2.465 120 L HA -0.131 4.210 4.340 0.002 0.000 0.224 120 L C 2.253 178.645 176.870 -0.798 0.000 1.145 120 L CA 0.171 54.547 54.840 -0.773 0.000 0.834 120 L CB -0.613 41.179 42.059 -0.445 0.000 0.944 120 L HN 0.204 nan 8.230 nan 0.000 0.451 121 Q N 0.100 119.560 119.800 -0.566 0.000 2.124 121 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 121 Q C 2.045 177.858 176.000 -0.311 0.000 0.977 121 Q CA 1.614 57.175 55.803 -0.404 0.000 0.850 121 Q CB -0.416 28.187 28.738 -0.226 0.000 0.901 121 Q HN 0.758 nan 8.270 nan 0.000 0.429 122 W N -0.452 120.706 121.300 -0.235 0.000 2.363 122 W HA -0.194 4.467 4.660 0.002 0.000 0.296 122 W C 1.598 178.046 176.519 -0.118 0.000 1.212 122 W CA 0.726 57.974 57.345 -0.161 0.000 1.260 122 W CB -1.230 28.125 29.460 -0.175 0.000 1.131 122 W HN 0.080 nan 8.180 nan 0.000 0.530 123 Y N 2.227 121.603 120.300 -1.540 0.000 2.243 123 Y HA -0.091 4.459 4.550 0.002 0.000 0.293 123 Y C 2.674 178.126 175.900 -0.746 0.000 1.124 123 Y CA 1.498 58.656 58.100 -1.570 0.000 1.159 123 Y CB -0.971 36.266 38.460 -2.039 0.000 1.008 123 Y HN -0.188 nan 8.280 nan 0.000 0.527 124 V N 0.500 120.041 119.914 -0.621 0.000 2.287 124 V HA -0.358 3.763 4.120 0.002 0.000 0.248 124 V C 2.699 178.638 176.094 -0.257 0.000 1.053 124 V CA 2.071 64.101 62.300 -0.450 0.000 1.027 124 V CB -1.615 29.977 31.823 -0.385 0.000 0.646 124 V HN 0.492 nan 8.190 nan 0.000 0.447 125 A N -0.533 122.181 122.820 -0.176 0.000 1.877 125 A HA -0.235 4.086 4.320 0.002 0.000 0.216 125 A C 2.175 179.780 177.584 0.036 0.000 1.186 125 A CA 1.876 53.893 52.037 -0.034 0.000 0.620 125 A CB -0.513 18.489 19.000 0.004 0.000 0.822 125 A HN 0.629 nan 8.150 nan 0.000 0.443 126 E N -1.014 119.208 120.200 0.036 0.000 2.077 126 E HA -0.256 4.095 4.350 0.002 0.000 0.193 126 E C 2.261 178.894 176.600 0.055 0.000 0.989 126 E CA 1.372 57.838 56.400 0.110 0.000 0.800 126 E CB -0.141 29.711 29.700 0.252 0.000 0.746 126 E HN 0.652 nan 8.360 nan 0.000 0.452 127 Q N 0.560 120.295 119.800 -0.108 0.000 2.084 127 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 127 Q C 1.903 177.895 176.000 -0.015 0.000 0.978 127 Q CA 2.032 57.760 55.803 -0.126 0.000 0.844 127 Q CB -0.421 28.081 28.738 -0.393 0.000 0.898 127 Q HN 0.414 nan 8.270 nan 0.000 0.426 128 H N 0.089 119.107 119.070 -0.086 0.000 2.352 128 H HA -0.103 4.453 4.556 0.001 0.000 0.299 128 H C 1.882 177.235 175.328 0.042 0.000 1.097 128 H CA 2.197 58.228 56.048 -0.028 0.000 1.311 128 H CB -0.125 29.609 29.762 -0.046 0.000 1.377 128 H HN 0.522 nan 8.280 nan 0.000 0.504 129 E N 0.048 120.234 120.200 -0.024 0.000 2.110 129 E HA -0.205 4.146 4.350 0.002 0.000 0.193 129 E C 2.008 178.628 176.600 0.033 0.000 0.988 129 E CA 1.454 57.838 56.400 -0.027 0.000 0.804 129 E CB 0.023 29.768 29.700 0.076 0.000 0.745 129 E HN 0.730 nan 8.360 nan 0.000 0.458 130 E N 0.335 120.608 120.200 0.122 0.000 2.047 130 E HA -0.210 4.141 4.350 0.002 0.000 0.191 130 E C 2.113 178.896 176.600 0.306 0.000 0.987 130 E CA 1.003 57.556 56.400 0.256 0.000 0.799 130 E CB -0.093 29.820 29.700 0.355 0.000 0.752 130 E HN 0.322 nan 8.360 nan 0.000 0.449 131 E N 0.698 121.002 120.200 0.173 0.000 2.058 131 E HA -0.190 4.161 4.350 0.002 0.000 0.194 131 E C 2.170 178.898 176.600 0.214 0.000 0.997 131 E CA 1.159 57.689 56.400 0.216 0.000 0.801 131 E CB 0.157 29.923 29.700 0.109 0.000 0.746 131 E HN 0.042 nan 8.360 nan 0.000 0.450 132 V N 1.303 121.210 119.914 -0.012 0.000 2.343 132 V HA -0.261 3.860 4.120 0.002 0.000 0.247 132 V C 2.442 178.530 176.094 -0.011 0.000 1.051 132 V CA 1.539 63.800 62.300 -0.066 0.000 1.036 132 V CB -0.491 31.201 31.823 -0.218 0.000 0.654 132 V HN 0.333 nan 8.190 nan 0.000 0.451 133 L N -0.525 120.718 121.223 0.035 0.000 2.012 133 L HA -0.141 4.200 4.340 0.002 0.000 0.210 133 L C 2.152 178.987 176.870 -0.058 0.000 1.073 133 L CA 2.109 56.947 54.840 -0.002 0.000 0.748 133 L CB -0.686 41.400 42.059 0.045 0.000 0.891 133 L HN 0.247 nan 8.230 nan 0.000 0.431 134 F N -0.017 119.970 119.950 0.061 0.000 2.186 134 F HA -0.163 4.366 4.527 0.002 0.000 0.299 134 F C 2.539 178.242 175.800 -0.161 0.000 1.090 134 F CA 1.619 59.680 58.000 0.101 0.000 1.307 134 F CB -0.507 38.656 39.000 0.271 0.000 1.019 134 F HN 0.084 nan 8.300 nan 0.000 0.489 135 K N 0.688 120.960 120.400 -0.213 0.000 2.057 135 K HA -0.196 4.125 4.320 0.002 0.000 0.207 135 K C 1.472 177.882 176.600 -0.317 0.000 1.049 135 K CA 1.949 57.871 56.287 -0.608 0.000 0.931 135 K CB -0.526 31.719 32.500 -0.425 0.000 0.714 135 K HN 0.165 nan 8.250 nan 0.000 0.440 136 D N 0.815 121.099 120.400 -0.193 0.000 2.117 136 D HA -0.105 4.536 4.640 0.002 0.000 0.197 136 D C 2.112 178.292 176.300 -0.200 0.000 0.987 136 D CA 1.043 54.948 54.000 -0.159 0.000 0.829 136 D CB -0.149 40.592 40.800 -0.098 0.000 0.961 136 D HN 0.289 nan 8.370 nan 0.000 0.460 137 I N 0.378 120.795 120.570 -0.254 0.000 2.252 137 I HA -0.227 3.944 4.170 0.002 0.000 0.245 137 I C 2.342 178.229 176.117 -0.382 0.000 1.102 137 I CA 0.422 61.493 61.300 -0.383 0.000 1.385 137 I CB -0.089 37.511 38.000 -0.667 0.000 1.064 137 I HN 0.005 nan 8.210 nan 0.000 0.414 138 L N 0.883 121.953 121.223 -0.255 0.000 2.046 138 L HA -0.237 4.104 4.340 0.002 0.000 0.208 138 L C 1.925 178.683 176.870 -0.187 0.000 1.077 138 L CA 2.008 56.747 54.840 -0.167 0.000 0.747 138 L CB -0.791 41.221 42.059 -0.078 0.000 0.896 138 L HN 0.150 nan 8.230 nan 0.000 0.432 139 D N -0.394 119.881 120.400 -0.208 0.000 2.104 139 D HA -0.217 4.424 4.640 0.002 0.000 0.194 139 D C 2.187 178.357 176.300 -0.216 0.000 0.994 139 D CA 1.177 55.068 54.000 -0.183 0.000 0.830 139 D CB 0.007 40.705 40.800 -0.170 0.000 0.959 139 D HN 0.126 nan 8.370 nan 0.000 0.452 140 K N 0.471 120.694 120.400 -0.295 0.000 2.057 140 K HA 0.010 4.331 4.320 0.002 0.000 0.207 140 K C 2.134 178.530 176.600 -0.339 0.000 1.049 140 K CA 0.604 56.644 56.287 -0.411 0.000 0.931 140 K CB -0.527 31.554 32.500 -0.699 0.000 0.714 140 K HN 0.171 nan 8.250 nan 0.000 0.440 141 I N 0.708 121.097 120.570 -0.302 0.000 2.163 141 I HA -0.317 3.854 4.170 0.002 0.000 0.243 141 I C 1.921 177.947 176.117 -0.152 0.000 1.085 141 I CA 1.611 62.776 61.300 -0.226 0.000 1.347 141 I CB -0.283 37.581 38.000 -0.226 0.000 1.044 141 I HN 0.287 nan 8.210 nan 0.000 0.408 142 E N 0.404 120.524 120.200 -0.134 0.000 2.106 142 E HA -0.238 4.113 4.350 0.002 0.000 0.192 142 E C 2.093 178.633 176.600 -0.100 0.000 0.984 142 E CA 0.980 57.325 56.400 -0.093 0.000 0.806 142 E CB -0.145 29.510 29.700 -0.074 0.000 0.750 142 E HN 0.315 nan 8.360 nan 0.000 0.458 143 L N 1.052 122.195 121.223 -0.134 0.000 2.027 143 L HA -0.130 4.211 4.340 0.002 0.000 0.206 143 L C 2.017 178.814 176.870 -0.121 0.000 1.074 143 L CA 1.534 56.297 54.840 -0.129 0.000 0.745 143 L CB -0.164 41.798 42.059 -0.162 0.000 0.898 143 L HN 0.078 nan 8.230 nan 0.000 0.433 144 I N -0.464 120.019 120.570 -0.145 0.000 2.202 144 I HA 0.057 4.228 4.170 0.002 0.000 0.242 144 I C 1.404 177.470 176.117 -0.085 0.000 1.091 144 I CA 0.754 61.982 61.300 -0.120 0.000 1.368 144 I CB -0.901 37.015 38.000 -0.139 0.000 1.058 144 I HN 0.479 nan 8.210 nan 0.000 0.410 145 G N 1.555 110.308 108.800 -0.078 0.000 2.757 145 G HA2 -0.246 3.715 3.960 0.002 0.000 0.638 145 G HA3 -0.246 3.715 3.960 0.002 0.000 0.638 145 G C 0.074 174.952 174.900 -0.037 0.000 1.344 145 G CA 0.039 45.107 45.100 -0.053 0.000 0.855 145 G HN 0.445 nan 8.290 nan 0.000 0.537 146 N N -0.348 118.340 118.700 -0.020 0.000 2.187 146 N HA 0.170 4.911 4.740 0.002 0.000 0.212 146 N C 0.256 175.762 175.510 -0.007 0.000 1.152 146 N CA 0.461 53.513 53.050 0.002 0.000 0.872 146 N CB 0.508 39.010 38.487 0.025 0.000 1.025 146 N HN 0.681 nan 8.380 nan 0.000 0.514 147 E N 1.514 121.694 120.200 -0.034 0.000 2.408 147 E HA 0.189 4.540 4.350 0.002 0.000 0.259 147 E C 0.853 177.392 176.600 -0.101 0.000 1.110 147 E CA -0.323 56.046 56.400 -0.052 0.000 0.929 147 E CB 0.544 30.209 29.700 -0.060 0.000 0.971 147 E HN 0.145 nan 8.360 nan 0.000 0.438 148 N N 1.401 120.033 118.700 -0.114 0.000 1.194 148 N HA -0.306 4.435 4.740 0.002 0.000 0.131 148 N C 0.492 175.929 175.510 -0.122 0.000 0.688 148 N CA 2.074 55.006 53.050 -0.196 0.000 0.927 148 N CB -1.108 37.090 38.487 -0.482 0.000 1.224 148 N HN 0.873 nan 8.380 nan 0.000 0.529 149 H N 0.544 119.647 119.070 0.055 0.000 2.503 149 H HA 0.488 5.045 4.556 0.002 0.000 0.296 149 H C 1.545 176.948 175.328 0.124 0.000 1.097 149 H CA 0.294 56.402 56.048 0.099 0.000 1.055 149 H CB -0.453 29.375 29.762 0.110 0.000 1.580 149 H HN 0.627 nan 8.280 nan 0.000 0.546 150 G N 1.380 110.202 108.800 0.037 0.000 2.418 150 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 150 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 150 G C 1.499 176.436 174.900 0.062 0.000 1.158 150 G CA 0.339 45.456 45.100 0.029 0.000 0.771 150 G HN 0.324 nan 8.290 nan 0.000 0.545 151 L N -0.305 120.972 121.223 0.091 0.000 2.042 151 L HA -0.063 4.278 4.340 0.002 0.000 0.210 151 L C 2.506 179.456 176.870 0.133 0.000 1.076 151 L CA 1.668 56.569 54.840 0.101 0.000 0.749 151 L CB -0.960 41.174 42.059 0.126 0.000 0.893 151 L HN 0.409 nan 8.230 nan 0.000 0.432 152 Y N -0.463 119.881 120.300 0.073 0.000 2.128 152 Y HA -0.264 4.287 4.550 0.002 0.000 0.284 152 Y C 2.271 178.203 175.900 0.054 0.000 1.154 152 Y CA 1.915 60.055 58.100 0.066 0.000 1.149 152 Y CB -0.452 38.055 38.460 0.077 0.000 0.976 152 Y HN 0.159 nan 8.280 nan 0.000 0.505 153 L N -0.175 121.001 121.223 -0.078 0.000 2.046 153 L HA -0.214 4.127 4.340 0.002 0.000 0.208 153 L C 2.822 179.599 176.870 -0.154 0.000 1.077 153 L CA 1.207 55.937 54.840 -0.184 0.000 0.747 153 L CB -1.119 40.941 42.059 0.002 0.000 0.896 153 L HN 0.358 nan 8.230 nan 0.000 0.432 154 A N -0.041 122.718 122.820 -0.101 0.000 1.902 154 A HA -0.286 4.035 4.320 0.002 0.000 0.217 154 A C 1.971 179.490 177.584 -0.107 0.000 1.181 154 A CA 2.173 54.141 52.037 -0.115 0.000 0.623 154 A CB -0.654 18.272 19.000 -0.123 0.000 0.818 154 A HN 0.425 nan 8.150 nan 0.000 0.443 155 D N -1.182 119.160 120.400 -0.098 0.000 2.117 155 D HA -0.145 4.496 4.640 0.002 0.000 0.197 155 D C 2.139 178.360 176.300 -0.131 0.000 0.987 155 D CA 1.253 55.203 54.000 -0.084 0.000 0.829 155 D CB -0.041 40.754 40.800 -0.008 0.000 0.961 155 D HN 0.312 nan 8.370 nan 0.000 0.460 156 Q N -0.763 118.897 119.800 -0.233 0.000 2.124 156 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 156 Q C 1.971 177.878 176.000 -0.156 0.000 0.977 156 Q CA 0.932 56.587 55.803 -0.248 0.000 0.850 156 Q CB -0.630 27.832 28.738 -0.459 0.000 0.901 156 Q HN 0.537 nan 8.270 nan 0.000 0.429 157 Y N 1.120 121.277 120.300 -0.239 0.000 2.114 157 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 157 Y C 2.249 178.004 175.900 -0.242 0.000 1.143 157 Y CA 1.433 59.401 58.100 -0.220 0.000 1.135 157 Y CB -0.217 38.104 38.460 -0.232 0.000 0.980 157 Y HN -0.141 nan 8.280 nan 0.000 0.499 158 V N 0.821 120.610 119.914 -0.208 0.000 2.343 158 V HA -0.318 3.803 4.120 0.002 0.000 0.247 158 V C 2.397 178.349 176.094 -0.236 0.000 1.051 158 V CA 2.255 64.345 62.300 -0.351 0.000 1.036 158 V CB -0.756 30.846 31.823 -0.368 0.000 0.654 158 V HN 0.344 nan 8.190 nan 0.000 0.451 159 K N 0.396 120.708 120.400 -0.146 0.000 2.044 159 K HA -0.198 4.123 4.320 0.002 0.000 0.210 159 K C 2.200 178.741 176.600 -0.099 0.000 1.049 159 K CA 1.863 58.105 56.287 -0.076 0.000 0.927 159 K CB -0.714 31.750 32.500 -0.061 0.000 0.713 159 K HN 0.497 nan 8.250 nan 0.000 0.443 160 G N 1.259 109.950 108.800 -0.180 0.000 2.440 160 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 160 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 160 G C 1.505 176.284 174.900 -0.202 0.000 1.154 160 G CA 1.115 46.098 45.100 -0.195 0.000 0.767 160 G HN 0.297 nan 8.290 nan 0.000 0.552 161 I N 1.281 121.675 120.570 -0.294 0.000 2.179 161 I HA -0.159 4.012 4.170 0.002 0.000 0.242 161 I C 3.315 179.429 176.117 -0.005 0.000 1.088 161 I CA 0.917 62.091 61.300 -0.211 0.000 1.357 161 I CB -0.269 37.527 38.000 -0.340 0.000 1.051 161 I HN 0.249 nan 8.210 nan 0.000 0.409 162 A N 0.968 123.837 122.820 0.081 0.000 1.883 162 A HA -0.250 4.071 4.320 0.002 0.000 0.217 162 A C 2.317 179.951 177.584 0.084 0.000 1.186 162 A CA 1.852 53.999 52.037 0.182 0.000 0.624 162 A CB -0.478 18.651 19.000 0.214 0.000 0.822 162 A HN 0.341 nan 8.150 nan 0.000 0.444 163 K N 0.120 120.540 120.400 0.033 0.000 2.103 163 K HA -0.093 4.228 4.320 0.002 0.000 0.204 163 K C 2.362 178.967 176.600 0.008 0.000 1.052 163 K CA 1.457 57.756 56.287 0.020 0.000 0.945 163 K CB -0.192 32.308 32.500 -0.000 0.000 0.722 163 K HN 0.655 nan 8.250 nan 0.000 0.443 164 S N 0.919 116.612 115.700 -0.013 0.000 2.447 164 S HA -0.087 4.384 4.470 0.002 0.000 0.233 164 S C 1.827 176.431 174.600 0.006 0.000 1.006 164 S CA 0.671 58.861 58.200 -0.016 0.000 0.957 164 S CB -0.101 63.071 63.200 -0.046 0.000 0.773 164 S HN 0.221 nan 8.310 nan 0.000 0.507 165 R N 0.918 121.433 120.500 0.025 0.000 2.276 165 R HA 0.264 4.605 4.340 0.002 0.000 0.196 165 R C 0.747 177.069 176.300 0.038 0.000 0.961 165 R CA 0.246 56.369 56.100 0.038 0.000 1.024 165 R CB 0.093 30.429 30.300 0.061 0.000 0.940 165 R HN 0.422 nan 8.270 nan 0.000 0.480 166 K N 0.000 120.422 120.400 0.037 0.000 2.780 166 K HA 0.000 4.321 4.320 0.002 0.000 0.191 166 K CA 0.000 56.309 56.287 0.037 0.000 0.838 166 K CB 0.000 32.525 32.500 0.042 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543