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 2par_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQSHFFAHLS RLKLINRWPL MRNVRTENVS EHSLQVAMVA HALAAIKNRK DATA SEQUENCE FGGNVNAERI ALLAMYHDAS AVLTGDLPTX XXXXXXXXXX EYKAIEKIAQ DATA SEQUENCE QKLVDMVPEE LRDIFAPLID EHAYSDEEKS LVKQADALCA YLKCLEELAA DATA SEQUENCE GNNEFLLAKT RLEATLEARR SQEMDYFMEI FVPSFH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 Q N 0.437 120.200 119.800 -0.062 0.000 2.368 3 Q HA 0.646 4.991 4.340 0.010 0.000 0.237 3 Q C 0.323 176.220 176.000 -0.173 0.000 0.987 3 Q CA -0.447 55.302 55.803 -0.090 0.000 0.896 3 Q CB 1.709 30.395 28.738 -0.087 0.000 1.241 3 Q HN 0.666 nan 8.270 nan 0.000 0.485 4 S N -0.401 115.213 115.700 -0.145 0.000 2.521 4 S HA 0.280 4.756 4.470 0.010 0.000 0.295 4 S C -0.323 174.223 174.600 -0.089 0.000 1.098 4 S CA -0.743 57.381 58.200 -0.126 0.000 0.999 4 S CB 0.659 63.876 63.200 0.030 0.000 1.034 4 S HN 0.667 nan 8.310 nan 0.000 0.483 5 H N 4.208 123.392 119.070 0.190 0.000 2.533 5 H HA 0.123 4.685 4.556 0.010 0.000 0.271 5 H C 1.108 176.631 175.328 0.325 0.000 1.000 5 H CA 0.106 56.290 56.048 0.227 0.000 1.149 5 H CB -0.179 29.754 29.762 0.285 0.000 1.375 5 H HN 0.699 nan 8.280 nan 0.000 0.582 6 F N 0.899 120.960 119.950 0.184 0.000 2.069 6 F HA -0.222 4.313 4.527 0.012 0.000 0.298 6 F C 1.741 177.540 175.800 -0.002 0.000 1.113 6 F CA 1.379 59.416 58.000 0.061 0.000 1.214 6 F CB -0.651 38.300 39.000 -0.082 0.000 0.978 6 F HN -0.038 nan 8.300 nan 0.000 0.474 7 F N 0.187 120.048 119.950 -0.148 0.000 2.206 7 F HA 0.014 4.546 4.527 0.008 0.000 0.298 7 F C 2.539 178.259 175.800 -0.132 0.000 1.090 7 F CA 1.081 58.936 58.000 -0.241 0.000 1.323 7 F CB -1.139 37.794 39.000 -0.112 0.000 1.028 7 F HN 0.081 nan 8.300 nan 0.000 0.492 8 A N -0.208 122.673 122.820 0.100 0.000 1.892 8 A HA -0.265 4.061 4.320 0.010 0.000 0.218 8 A C 2.108 179.613 177.584 -0.133 0.000 1.188 8 A CA 2.136 54.163 52.037 -0.017 0.000 0.631 8 A CB -1.134 17.855 19.000 -0.019 0.000 0.822 8 A HN 0.434 nan 8.150 nan 0.000 0.447 9 H N -0.614 118.432 119.070 -0.040 0.000 2.357 9 H HA 0.001 4.563 4.556 0.010 0.000 0.301 9 H C 2.136 177.370 175.328 -0.158 0.000 1.082 9 H CA 1.577 57.577 56.048 -0.080 0.000 1.342 9 H CB -0.291 29.446 29.762 -0.042 0.000 1.389 9 H HN 0.426 nan 8.280 nan 0.000 0.511 10 L N 0.061 121.159 121.223 -0.209 0.000 2.131 10 L HA -0.156 4.189 4.340 0.010 0.000 0.210 10 L C 2.696 179.476 176.870 -0.151 0.000 1.092 10 L CA 0.990 55.658 54.840 -0.286 0.000 0.759 10 L CB -0.357 41.344 42.059 -0.596 0.000 0.903 10 L HN 0.159 nan 8.230 nan 0.000 0.435 11 S N -0.135 115.510 115.700 -0.092 0.000 2.469 11 S HA -0.125 4.351 4.470 0.010 0.000 0.238 11 S C 1.958 176.534 174.600 -0.041 0.000 0.998 11 S CA 0.960 59.136 58.200 -0.041 0.000 0.957 11 S CB -0.146 63.048 63.200 -0.011 0.000 0.764 11 S HN 0.374 nan 8.310 nan 0.000 0.514 12 R N 0.242 120.714 120.500 -0.047 0.000 2.299 12 R HA 0.232 4.578 4.340 0.010 0.000 0.197 12 R C 1.946 178.234 176.300 -0.020 0.000 0.971 12 R CA 0.228 56.311 56.100 -0.029 0.000 1.030 12 R CB -0.253 30.037 30.300 -0.018 0.000 0.932 12 R HN 0.399 nan 8.270 nan 0.000 0.477 13 L N 1.827 123.029 121.223 -0.035 0.000 2.089 13 L HA -0.297 4.049 4.340 0.010 0.000 0.213 13 L C 2.383 179.246 176.870 -0.011 0.000 1.079 13 L CA 1.750 56.572 54.840 -0.031 0.000 0.758 13 L CB -0.463 41.563 42.059 -0.056 0.000 0.891 13 L HN 0.284 nan 8.230 nan 0.000 0.433 14 K N 0.083 120.477 120.400 -0.009 0.000 2.360 14 K HA -0.154 4.171 4.320 0.010 0.000 0.201 14 K C 1.740 178.346 176.600 0.010 0.000 1.046 14 K CA 1.211 57.501 56.287 0.005 0.000 0.945 14 K CB -0.209 32.292 32.500 0.003 0.000 0.750 14 K HN 0.385 nan 8.250 nan 0.000 0.464 15 L N 0.701 121.926 121.223 0.004 0.000 2.341 15 L HA 0.141 4.487 4.340 0.010 0.000 0.214 15 L C 0.605 177.481 176.870 0.011 0.000 1.115 15 L CA -0.043 54.800 54.840 0.007 0.000 0.820 15 L CB -0.041 42.018 42.059 0.000 0.000 0.944 15 L HN 0.087 nan 8.230 nan 0.000 0.452 16 I N 0.778 121.353 120.570 0.009 0.000 2.325 16 I HA 0.077 4.253 4.170 0.010 0.000 0.291 16 I C -0.019 176.107 176.117 0.015 0.000 1.019 16 I CA 0.075 61.378 61.300 0.005 0.000 1.302 16 I CB 0.586 38.582 38.000 -0.007 0.000 1.401 16 I HN 0.039 nan 8.210 nan 0.000 0.485 17 N N 6.802 125.514 118.700 0.021 0.000 2.498 17 N HA 0.460 5.206 4.740 0.010 0.000 0.287 17 N C -0.130 175.399 175.510 0.031 0.000 1.097 17 N CA -0.604 52.473 53.050 0.044 0.000 0.973 17 N CB 1.383 39.904 38.487 0.058 0.000 1.153 17 N HN 0.452 nan 8.380 nan 0.000 0.472 18 R N -0.068 120.473 120.500 0.069 0.000 2.700 18 R HA 0.289 4.635 4.340 0.010 0.000 0.253 18 R C -0.293 176.126 176.300 0.199 0.000 1.091 18 R CA -0.617 55.491 56.100 0.014 0.000 1.104 18 R CB 0.761 31.036 30.300 -0.043 0.000 1.202 18 R HN 0.591 nan 8.270 nan 0.000 0.532 19 W N 0.328 121.646 121.300 0.029 0.000 6.840 19 W HA -0.117 4.545 4.660 0.004 0.000 0.413 19 W C -1.562 174.969 176.519 0.020 0.000 1.605 19 W CA -0.220 57.149 57.345 0.040 0.000 1.122 19 W CB -1.315 28.249 29.460 0.174 0.000 2.811 19 W HN 0.561 nan 8.180 nan 0.000 1.578 20 P HA -0.105 nan 4.420 nan 0.000 0.233 20 P C 1.115 178.455 177.300 0.068 0.000 1.167 20 P CA 1.207 64.360 63.100 0.088 0.000 0.770 20 P CB 0.212 31.931 31.700 0.032 0.000 0.837 21 L N -2.199 119.058 121.223 0.057 0.000 2.592 21 L HA 0.189 4.535 4.340 0.010 0.000 0.227 21 L C 1.090 177.966 176.870 0.010 0.000 1.127 21 L CA 0.302 55.155 54.840 0.022 0.000 0.884 21 L CB -0.394 41.665 42.059 0.000 0.000 1.065 21 L HN -0.029 nan 8.230 nan 0.000 0.457 22 M N -1.379 118.235 119.600 0.022 0.000 2.716 22 M HA 0.375 4.861 4.480 0.010 0.000 0.307 22 M C 0.000 176.339 176.300 0.065 0.000 1.223 22 M CA -0.415 54.874 55.300 -0.018 0.000 0.871 22 M CB 1.846 34.318 32.600 -0.213 0.000 1.739 22 M HN -0.162 nan 8.290 nan 0.000 0.475 23 R N 1.341 121.883 120.500 0.070 0.000 2.489 23 R HA 0.205 4.551 4.340 0.010 0.000 0.287 23 R C -1.088 175.341 176.300 0.215 0.000 1.053 23 R CA 0.232 56.398 56.100 0.110 0.000 1.036 23 R CB 0.256 30.602 30.300 0.077 0.000 0.966 23 R HN 0.691 nan 8.270 nan 0.000 0.432 24 N N 2.932 121.740 118.700 0.179 0.000 2.321 24 N HA 0.090 4.836 4.740 0.010 0.000 0.299 24 N C 0.579 176.114 175.510 0.041 0.000 1.048 24 N CA -0.531 52.609 53.050 0.150 0.000 0.836 24 N CB 2.242 40.813 38.487 0.140 0.000 1.269 24 N HN 0.310 nan 8.380 nan 0.000 0.486 25 V N 1.598 121.494 119.914 -0.031 0.000 2.515 25 V HA -0.061 4.065 4.120 0.010 0.000 0.250 25 V C 1.007 177.080 176.094 -0.034 0.000 1.058 25 V CA 1.453 63.730 62.300 -0.039 0.000 1.064 25 V CB -0.324 31.454 31.823 -0.076 0.000 0.675 25 V HN 0.588 nan 8.190 nan 0.000 0.461 26 R N 0.486 120.955 120.500 -0.052 0.000 2.515 26 R HA 0.316 4.662 4.340 0.010 0.000 0.291 26 R C -0.445 175.854 176.300 -0.001 0.000 1.046 26 R CA -0.166 55.919 56.100 -0.026 0.000 0.914 26 R CB 1.781 32.056 30.300 -0.040 0.000 1.191 26 R HN 0.347 nan 8.270 nan 0.000 0.435 27 T N 0.302 114.877 114.554 0.036 0.000 2.884 27 T HA 0.174 4.530 4.350 0.010 0.000 0.298 27 T C 0.076 174.827 174.700 0.085 0.000 0.998 27 T CA -0.459 61.687 62.100 0.076 0.000 1.124 27 T CB 1.333 70.248 68.868 0.077 0.000 0.931 27 T HN 0.628 nan 8.240 nan 0.000 0.531 28 E N 2.763 123.045 120.200 0.137 0.000 2.191 28 E HA 0.367 4.723 4.350 0.010 0.000 0.278 28 E C -0.212 176.473 176.600 0.141 0.000 0.972 28 E CA -0.954 55.537 56.400 0.151 0.000 0.804 28 E CB 0.824 30.664 29.700 0.234 0.000 1.110 28 E HN 0.884 nan 8.360 nan 0.000 0.394 29 N N 1.421 120.188 118.700 0.112 0.000 2.518 29 N HA 0.146 4.892 4.740 0.010 0.000 0.284 29 N C 0.301 175.871 175.510 0.100 0.000 1.230 29 N CA -0.713 52.388 53.050 0.084 0.000 0.941 29 N CB 1.013 39.534 38.487 0.056 0.000 1.219 29 N HN 0.189 nan 8.380 nan 0.000 0.560 30 V N -0.525 119.427 119.914 0.065 0.000 2.626 30 V HA -0.177 3.949 4.120 0.010 0.000 0.252 30 V C 2.295 178.450 176.094 0.101 0.000 1.067 30 V CA 1.982 64.332 62.300 0.084 0.000 1.081 30 V CB -0.910 30.924 31.823 0.019 0.000 0.686 30 V HN 0.864 nan 8.190 nan 0.000 0.468 31 S N -0.014 115.721 115.700 0.057 0.000 2.345 31 S HA -0.211 4.265 4.470 0.010 0.000 0.219 31 S C 1.919 176.552 174.600 0.055 0.000 1.031 31 S CA 1.743 59.961 58.200 0.030 0.000 0.984 31 S CB -0.197 63.008 63.200 0.009 0.000 0.874 31 S HN 0.707 nan 8.310 nan 0.000 0.451 32 E N -0.133 120.116 120.200 0.081 0.000 2.065 32 E HA -0.284 4.072 4.350 0.010 0.000 0.201 32 E C 2.038 178.722 176.600 0.140 0.000 1.016 32 E CA 1.795 58.254 56.400 0.099 0.000 0.818 32 E CB -0.467 29.297 29.700 0.108 0.000 0.749 32 E HN 0.770 nan 8.360 nan 0.000 0.453 33 H N 0.590 119.713 119.070 0.089 0.000 2.319 33 H HA -0.110 4.452 4.556 0.009 0.000 0.297 33 H C 2.103 177.514 175.328 0.138 0.000 1.097 33 H CA 2.201 58.322 56.048 0.122 0.000 1.285 33 H CB -0.217 29.622 29.762 0.128 0.000 1.368 33 H HN -0.030 nan 8.280 nan 0.000 0.495 34 S N -0.097 115.592 115.700 -0.018 0.000 2.356 34 S HA -0.121 4.355 4.470 0.010 0.000 0.223 34 S C 2.156 176.737 174.600 -0.033 0.000 1.032 34 S CA 1.082 59.260 58.200 -0.036 0.000 1.005 34 S CB -0.492 62.700 63.200 -0.013 0.000 0.867 34 S HN 0.390 nan 8.310 nan 0.000 0.449 35 L N 1.821 123.037 121.223 -0.013 0.000 2.046 35 L HA -0.111 4.235 4.340 0.010 0.000 0.208 35 L C 2.403 179.270 176.870 -0.005 0.000 1.077 35 L CA 1.852 56.689 54.840 -0.005 0.000 0.747 35 L CB -0.651 41.414 42.059 0.009 0.000 0.896 35 L HN 0.309 nan 8.230 nan 0.000 0.432 36 Q N -1.307 118.491 119.800 -0.004 0.000 2.119 36 Q HA -0.145 4.201 4.340 0.010 0.000 0.201 36 Q C 2.060 178.033 176.000 -0.044 0.000 0.972 36 Q CA 1.789 57.597 55.803 0.008 0.000 0.847 36 Q CB 0.056 28.827 28.738 0.056 0.000 0.903 36 Q HN 0.476 nan 8.270 nan 0.000 0.433 37 V N 0.708 120.540 119.914 -0.137 0.000 2.453 37 V HA -0.198 3.928 4.120 0.010 0.000 0.247 37 V C 2.281 178.313 176.094 -0.103 0.000 1.048 37 V CA 1.517 63.706 62.300 -0.184 0.000 1.049 37 V CB -0.773 30.828 31.823 -0.369 0.000 0.672 37 V HN 0.471 nan 8.190 nan 0.000 0.457 38 A N -0.370 122.421 122.820 -0.048 0.000 1.877 38 A HA -0.244 4.082 4.320 0.010 0.000 0.216 38 A C 2.254 179.859 177.584 0.034 0.000 1.186 38 A CA 2.196 54.235 52.037 0.003 0.000 0.620 38 A CB -0.480 18.528 19.000 0.014 0.000 0.822 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 M N -0.746 118.869 119.600 0.025 0.000 2.108 39 M HA -0.153 4.333 4.480 0.010 0.000 0.261 39 M C 2.100 178.451 176.300 0.084 0.000 1.066 39 M CA 1.558 56.893 55.300 0.059 0.000 1.107 39 M CB -0.405 32.222 32.600 0.046 0.000 1.356 39 M HN 0.278 nan 8.290 nan 0.000 0.406 40 V N -0.098 119.825 119.914 0.015 0.000 2.379 40 V HA -0.174 3.952 4.120 0.010 0.000 0.245 40 V C 2.552 178.593 176.094 -0.088 0.000 1.044 40 V CA 1.769 64.028 62.300 -0.069 0.000 1.036 40 V CB -1.126 30.571 31.823 -0.211 0.000 0.664 40 V HN 0.490 nan 8.190 nan 0.000 0.453 41 A N -0.436 122.348 122.820 -0.059 0.000 1.858 41 A HA -0.287 4.038 4.320 0.010 0.000 0.216 41 A C 2.250 179.832 177.584 -0.004 0.000 1.190 41 A CA 1.973 53.980 52.037 -0.051 0.000 0.617 41 A CB -1.010 17.964 19.000 -0.044 0.000 0.827 41 A HN 0.692 nan 8.150 nan 0.000 0.443 42 H N 0.244 119.300 119.070 -0.024 0.000 2.289 42 H HA -0.209 4.353 4.556 0.010 0.000 0.294 42 H C 2.263 177.607 175.328 0.028 0.000 1.095 42 H CA 2.224 58.272 56.048 -0.000 0.000 1.256 42 H CB -0.292 29.473 29.762 0.004 0.000 1.359 42 H HN 0.398 nan 8.280 nan 0.000 0.487 43 A N 1.327 124.130 122.820 -0.030 0.000 1.908 43 A HA -0.135 4.191 4.320 0.010 0.000 0.218 43 A C 2.950 180.556 177.584 0.038 0.000 1.181 43 A CA 1.565 53.614 52.037 0.020 0.000 0.627 43 A CB -0.925 18.199 19.000 0.208 0.000 0.818 43 A HN 0.453 nan 8.150 nan 0.000 0.445 44 L N -0.921 120.317 121.223 0.024 0.000 2.046 44 L HA -0.194 4.152 4.340 0.010 0.000 0.208 44 L C 3.146 180.015 176.870 -0.002 0.000 1.077 44 L CA 1.029 55.894 54.840 0.041 0.000 0.747 44 L CB -0.650 41.391 42.059 -0.030 0.000 0.896 44 L HN 0.450 nan 8.230 nan 0.000 0.432 45 A N 0.231 123.012 122.820 -0.066 0.000 1.873 45 A HA -0.257 4.069 4.320 0.010 0.000 0.218 45 A C 2.514 180.036 177.584 -0.103 0.000 1.193 45 A CA 2.140 54.129 52.037 -0.079 0.000 0.629 45 A CB -0.856 18.085 19.000 -0.099 0.000 0.826 45 A HN 0.422 nan 8.150 nan 0.000 0.447 46 A N -0.451 122.249 122.820 -0.201 0.000 1.930 46 A HA -0.024 4.301 4.320 0.010 0.000 0.217 46 A C 2.128 179.645 177.584 -0.112 0.000 1.175 46 A CA 1.417 53.344 52.037 -0.184 0.000 0.627 46 A CB -0.586 18.234 19.000 -0.300 0.000 0.815 46 A HN 0.511 nan 8.150 nan 0.000 0.443 47 I N -0.459 120.065 120.570 -0.077 0.000 2.179 47 I HA -0.289 3.887 4.170 0.010 0.000 0.242 47 I C 2.554 178.625 176.117 -0.076 0.000 1.088 47 I CA 1.891 63.112 61.300 -0.131 0.000 1.357 47 I CB -0.276 37.698 38.000 -0.043 0.000 1.051 47 I HN 0.379 nan 8.210 nan 0.000 0.409 48 K N 1.028 121.469 120.400 0.069 0.000 2.020 48 K HA -0.256 4.070 4.320 0.010 0.000 0.212 48 K C 1.994 178.627 176.600 0.055 0.000 1.050 48 K CA 2.077 58.460 56.287 0.160 0.000 0.929 48 K CB -0.100 32.457 32.500 0.095 0.000 0.714 48 K HN 0.238 nan 8.250 nan 0.000 0.443 49 N N 0.685 119.378 118.700 -0.012 0.000 2.043 49 N HA -0.199 4.547 4.740 0.010 0.000 0.193 49 N C 1.898 177.363 175.510 -0.076 0.000 1.037 49 N CA 1.463 54.491 53.050 -0.036 0.000 0.851 49 N CB -0.403 38.057 38.487 -0.044 0.000 1.027 49 N HN 0.189 nan 8.380 nan 0.000 0.422 50 R N 1.066 121.493 120.500 -0.122 0.000 2.090 50 R HA 0.077 4.423 4.340 0.010 0.000 0.228 50 R C 1.302 177.452 176.300 -0.250 0.000 1.110 50 R CA 1.459 57.464 56.100 -0.160 0.000 0.973 50 R CB 0.101 30.305 30.300 -0.160 0.000 0.869 50 R HN 0.036 nan 8.270 nan 0.000 0.440 51 K N -1.441 118.707 120.400 -0.420 0.000 2.365 51 K HA 0.145 4.470 4.320 0.010 0.000 0.195 51 K C 0.089 176.263 176.600 -0.710 0.000 1.079 51 K CA 0.478 56.312 56.287 -0.754 0.000 0.979 51 K CB 0.585 32.203 32.500 -1.472 0.000 0.929 51 K HN 0.129 nan 8.250 nan 0.000 0.523 52 F N 0.391 120.304 119.950 -0.062 0.000 2.835 52 F HA 0.312 4.844 4.527 0.009 0.000 0.342 52 F C 0.959 176.742 175.800 -0.028 0.000 1.202 52 F CA -0.563 57.415 58.000 -0.036 0.000 1.240 52 F CB 0.598 39.578 39.000 -0.033 0.000 1.005 52 F HN 0.161 nan 8.300 nan 0.000 0.507 53 G N 0.412 109.259 108.800 0.078 0.000 2.168 53 G HA2 -0.230 3.736 3.960 0.010 0.000 0.257 53 G HA3 -0.230 3.736 3.960 0.010 0.000 0.257 53 G C 0.836 175.760 174.900 0.040 0.000 0.997 53 G CA -0.020 45.109 45.100 0.048 0.000 0.708 53 G HN 0.811 nan 8.290 nan 0.000 0.520 54 G N -0.794 108.033 108.800 0.044 0.000 2.594 54 G HA2 0.397 4.363 3.960 0.010 0.000 0.243 54 G HA3 0.397 4.363 3.960 0.010 0.000 0.243 54 G C 0.321 175.224 174.900 0.005 0.000 1.229 54 G CA 0.305 45.421 45.100 0.026 0.000 0.843 54 G HN 0.487 nan 8.290 nan 0.000 0.578 55 N N -0.182 118.518 118.700 0.001 0.000 2.628 55 N HA 0.146 4.891 4.740 0.010 0.000 0.299 55 N C -0.383 175.121 175.510 -0.010 0.000 1.834 55 N CA -0.349 52.697 53.050 -0.006 0.000 0.871 55 N CB 0.929 39.414 38.487 -0.003 0.000 1.377 55 N HN 0.481 nan 8.380 nan 0.000 0.493 56 V N -0.885 119.021 119.914 -0.014 0.000 2.769 56 V HA 0.636 4.762 4.120 0.010 0.000 0.312 56 V C 0.295 176.376 176.094 -0.021 0.000 1.058 56 V CA -1.066 61.222 62.300 -0.020 0.000 0.952 56 V CB 1.823 33.633 31.823 -0.022 0.000 1.019 56 V HN 0.162 nan 8.190 nan 0.000 0.445 57 N N 2.492 121.178 118.700 -0.024 0.000 2.439 57 N HA 0.402 5.148 4.740 0.010 0.000 0.243 57 N C 0.818 176.324 175.510 -0.007 0.000 1.088 57 N CA 0.384 53.425 53.050 -0.015 0.000 0.940 57 N CB 1.310 39.783 38.487 -0.023 0.000 1.180 57 N HN 0.974 nan 8.380 nan 0.000 0.505 58 A N 3.882 126.709 122.820 0.012 0.000 2.014 58 A HA -0.067 4.259 4.320 0.010 0.000 0.218 58 A C 1.766 179.453 177.584 0.172 0.000 1.163 58 A CA 1.066 53.126 52.037 0.039 0.000 0.652 58 A CB -0.172 18.802 19.000 -0.043 0.000 0.808 58 A HN 0.783 nan 8.150 nan 0.000 0.449 59 E N -0.676 119.603 120.200 0.131 0.000 2.046 59 E HA -0.180 4.176 4.350 0.010 0.000 0.190 59 E C 2.243 178.867 176.600 0.040 0.000 0.982 59 E CA 1.065 57.521 56.400 0.093 0.000 0.800 59 E CB -0.158 29.574 29.700 0.052 0.000 0.756 59 E HN 0.438 nan 8.360 nan 0.000 0.449 60 R N 1.571 122.075 120.500 0.007 0.000 2.091 60 R HA -0.135 4.211 4.340 0.010 0.000 0.238 60 R C 2.022 178.292 176.300 -0.050 0.000 1.136 60 R CA 1.378 57.458 56.100 -0.035 0.000 0.959 60 R CB -0.626 29.636 30.300 -0.064 0.000 0.856 60 R HN 0.183 nan 8.270 nan 0.000 0.437 61 I N 0.229 120.776 120.570 -0.038 0.000 2.226 61 I HA -0.275 3.901 4.170 0.010 0.000 0.245 61 I C 2.333 178.452 176.117 0.003 0.000 1.100 61 I CA 1.325 62.596 61.300 -0.050 0.000 1.374 61 I CB -0.530 37.448 38.000 -0.037 0.000 1.057 61 I HN 0.323 nan 8.210 nan 0.000 0.413 62 A N 0.885 123.741 122.820 0.060 0.000 1.873 62 A HA -0.268 4.058 4.320 0.010 0.000 0.218 62 A C 2.280 179.901 177.584 0.063 0.000 1.193 62 A CA 1.983 54.058 52.037 0.064 0.000 0.629 62 A CB -0.957 18.067 19.000 0.039 0.000 0.826 62 A HN 0.396 nan 8.150 nan 0.000 0.447 63 L N -0.215 121.046 121.223 0.063 0.000 2.017 63 L HA -0.109 4.236 4.340 0.010 0.000 0.208 63 L C 2.362 179.338 176.870 0.175 0.000 1.073 63 L CA 1.685 56.600 54.840 0.124 0.000 0.745 63 L CB -0.504 41.606 42.059 0.084 0.000 0.894 63 L HN 0.435 nan 8.230 nan 0.000 0.432 64 L N -0.463 120.794 121.223 0.058 0.000 2.013 64 L HA -0.255 4.091 4.340 0.010 0.000 0.212 64 L C 2.678 179.673 176.870 0.207 0.000 1.073 64 L CA 1.501 56.373 54.840 0.054 0.000 0.753 64 L CB -1.121 40.773 42.059 -0.275 0.000 0.890 64 L HN 0.394 nan 8.230 nan 0.000 0.432 65 A N -0.645 122.256 122.820 0.135 0.000 1.972 65 A HA -0.208 4.118 4.320 0.010 0.000 0.219 65 A C 2.289 180.022 177.584 0.247 0.000 1.169 65 A CA 1.608 53.740 52.037 0.158 0.000 0.635 65 A CB -0.485 18.522 19.000 0.012 0.000 0.810 65 A HN 0.357 nan 8.150 nan 0.000 0.446 66 M N -2.324 117.375 119.600 0.164 0.000 2.149 66 M HA -0.155 4.331 4.480 0.010 0.000 0.261 66 M C 1.261 177.538 176.300 -0.039 0.000 1.064 66 M CA 1.531 56.857 55.300 0.043 0.000 1.102 66 M CB -0.201 32.391 32.600 -0.013 0.000 1.369 66 M HN 0.542 nan 8.290 nan 0.000 0.408 67 Y N -1.260 119.122 120.300 0.136 0.000 2.485 67 Y HA 0.010 4.567 4.550 0.012 0.000 0.260 67 Y C 2.285 178.249 175.900 0.107 0.000 1.173 67 Y CA -0.044 58.124 58.100 0.112 0.000 1.252 67 Y CB -0.475 38.077 38.460 0.154 0.000 1.123 67 Y HN 0.354 nan 8.280 nan 0.000 0.524 68 H N -1.504 117.698 119.070 0.220 0.000 2.456 68 H HA -0.086 4.475 4.556 0.009 0.000 0.296 68 H C -0.083 175.332 175.328 0.145 0.000 1.079 68 H CA 1.701 57.869 56.048 0.201 0.000 1.322 68 H CB 0.147 30.020 29.762 0.184 0.000 1.388 68 H HN 0.219 nan 8.280 nan 0.000 0.538 69 D N 0.148 120.235 120.400 -0.523 0.000 2.571 69 D HA 0.330 4.976 4.640 0.010 0.000 0.239 69 D C 1.660 177.886 176.300 -0.123 0.000 1.267 69 D CA 0.470 54.277 54.000 -0.322 0.000 0.823 69 D CB 0.642 41.215 40.800 -0.379 0.000 1.056 69 D HN 0.455 nan 8.370 nan 0.000 0.494 70 A N 0.579 123.378 122.820 -0.035 0.000 1.972 70 A HA -0.175 4.151 4.320 0.010 0.000 0.219 70 A C 2.203 179.797 177.584 0.017 0.000 1.169 70 A CA 1.882 53.928 52.037 0.014 0.000 0.635 70 A CB -0.346 18.754 19.000 0.166 0.000 0.810 70 A HN 0.279 nan 8.150 nan 0.000 0.446 71 S N -0.116 115.598 115.700 0.024 0.000 2.507 71 S HA 0.169 4.645 4.470 0.010 0.000 0.235 71 S C 1.859 176.453 174.600 -0.010 0.000 0.988 71 S CA 0.946 59.153 58.200 0.012 0.000 0.944 71 S CB -0.512 62.695 63.200 0.013 0.000 0.762 71 S HN 0.873 nan 8.310 nan 0.000 0.526 72 A N 2.109 124.914 122.820 -0.024 0.000 2.084 72 A HA -0.023 4.303 4.320 0.010 0.000 0.221 72 A C 2.409 179.983 177.584 -0.017 0.000 1.161 72 A CA 1.634 53.653 52.037 -0.030 0.000 0.653 72 A CB -1.233 17.740 19.000 -0.046 0.000 0.802 72 A HN 1.114 nan 8.150 nan 0.000 0.457 73 V N -2.760 117.150 119.914 -0.007 0.000 2.759 73 V HA -0.115 4.011 4.120 0.010 0.000 0.256 73 V C 1.947 178.057 176.094 0.026 0.000 1.080 73 V CA 1.933 64.243 62.300 0.016 0.000 1.101 73 V CB -0.721 31.127 31.823 0.041 0.000 0.698 73 V HN 0.466 nan 8.190 nan 0.000 0.477 74 L N 0.882 122.104 121.223 -0.002 0.000 2.463 74 L HA 0.101 4.447 4.340 0.010 0.000 0.219 74 L C 2.543 179.406 176.870 -0.013 0.000 1.088 74 L CA 1.263 56.094 54.840 -0.016 0.000 0.849 74 L CB -0.217 41.813 42.059 -0.048 0.000 1.012 74 L HN 0.591 nan 8.230 nan 0.000 0.468 75 T N -3.933 110.612 114.554 -0.014 0.000 2.969 75 T HA 0.415 4.770 4.350 0.010 0.000 0.250 75 T C 1.017 175.705 174.700 -0.019 0.000 1.021 75 T CA 0.358 62.447 62.100 -0.018 0.000 1.003 75 T CB 0.700 69.554 68.868 -0.023 0.000 1.040 75 T HN 0.335 nan 8.240 nan 0.000 0.492 76 G N 1.473 110.262 108.800 -0.018 0.000 2.829 76 G HA2 -0.104 3.862 3.960 0.010 0.000 0.628 76 G HA3 -0.104 3.862 3.960 0.010 0.000 0.628 76 G C -0.797 174.080 174.900 -0.038 0.000 1.412 76 G CA -0.349 44.737 45.100 -0.023 0.000 0.864 76 G HN 0.710 nan 8.290 nan 0.000 0.544 77 D N -0.983 119.389 120.400 -0.047 0.000 2.424 77 D HA 0.413 5.059 4.640 0.010 0.000 0.244 77 D C 0.122 176.375 176.300 -0.077 0.000 1.134 77 D CA -0.125 53.829 54.000 -0.076 0.000 0.881 77 D CB 0.627 41.376 40.800 -0.086 0.000 1.191 77 D HN 0.374 nan 8.370 nan 0.000 0.445 78 L N 5.744 126.910 121.223 -0.094 0.000 2.337 78 L HA 0.422 4.768 4.340 0.010 0.000 0.269 78 L C -2.094 174.707 176.870 -0.114 0.000 1.018 78 L CA -1.977 52.813 54.840 -0.083 0.000 0.876 78 L CB 0.875 42.894 42.059 -0.066 0.000 1.236 78 L HN 0.416 nan 8.230 nan 0.000 0.436 79 P HA 0.258 nan 4.420 nan 0.000 0.271 79 P C 0.222 177.446 177.300 -0.127 0.000 1.220 79 P CA -0.301 62.706 63.100 -0.156 0.000 0.768 79 P CB 0.433 32.059 31.700 -0.123 0.000 0.848 93 Y N 0.010 120.296 120.300 -0.024 0.000 2.384 93 Y HA -0.043 4.513 4.550 0.010 0.000 0.289 93 Y C 2.480 178.366 175.900 -0.025 0.000 1.152 93 Y CA 2.219 60.303 58.100 -0.027 0.000 1.258 93 Y CB -1.026 37.414 38.460 -0.034 0.000 0.979 93 Y HN 0.577 nan 8.280 nan 0.000 0.549 94 K N 0.451 120.838 120.400 -0.023 0.000 2.148 94 K HA 0.193 4.519 4.320 0.010 0.000 0.204 94 K C 2.538 179.126 176.600 -0.018 0.000 1.050 94 K CA 1.516 57.791 56.287 -0.021 0.000 0.942 94 K CB -1.302 31.186 32.500 -0.020 0.000 0.724 94 K HN 1.093 nan 8.250 nan 0.000 0.446 95 A N 0.911 123.721 122.820 -0.018 0.000 1.873 95 A HA 0.062 4.388 4.320 0.010 0.000 0.215 95 A C 2.427 180.001 177.584 -0.017 0.000 1.186 95 A CA 1.398 53.425 52.037 -0.016 0.000 0.616 95 A CB -0.292 18.698 19.000 -0.015 0.000 0.823 95 A HN 0.465 nan 8.150 nan 0.000 0.442 96 I N -0.522 120.037 120.570 -0.018 0.000 2.091 96 I HA -0.330 3.846 4.170 0.010 0.000 0.239 96 I C 2.576 178.683 176.117 -0.018 0.000 1.061 96 I CA 2.036 63.325 61.300 -0.018 0.000 1.317 96 I CB -0.427 37.561 38.000 -0.021 0.000 1.031 96 I HN 0.565 nan 8.210 nan 0.000 0.401 97 E N 1.321 121.511 120.200 -0.018 0.000 2.086 97 E HA -0.356 4.000 4.350 0.010 0.000 0.205 97 E C 2.231 178.825 176.600 -0.010 0.000 1.027 97 E CA 2.128 58.519 56.400 -0.015 0.000 0.830 97 E CB -0.127 29.563 29.700 -0.017 0.000 0.751 97 E HN 0.282 nan 8.360 nan 0.000 0.456 98 K N -0.195 120.198 120.400 -0.011 0.000 2.152 98 K HA -0.162 4.164 4.320 0.010 0.000 0.206 98 K C 1.993 178.586 176.600 -0.011 0.000 1.048 98 K CA 1.300 57.581 56.287 -0.010 0.000 0.933 98 K CB 0.010 32.502 32.500 -0.013 0.000 0.721 98 K HN 0.189 nan 8.250 nan 0.000 0.447 99 I N 1.012 121.574 120.570 -0.014 0.000 2.333 99 I HA -0.123 4.053 4.170 0.010 0.000 0.246 99 I C 2.484 178.591 176.117 -0.016 0.000 1.106 99 I CA 1.164 62.455 61.300 -0.016 0.000 1.411 99 I CB -1.576 36.413 38.000 -0.017 0.000 1.082 99 I HN 0.149 nan 8.210 nan 0.000 0.420 100 A N 0.382 123.193 122.820 -0.015 0.000 1.902 100 A HA -0.251 4.075 4.320 0.010 0.000 0.217 100 A C 2.270 179.851 177.584 -0.006 0.000 1.181 100 A CA 1.565 53.591 52.037 -0.017 0.000 0.623 100 A CB -0.707 18.283 19.000 -0.016 0.000 0.818 100 A HN 0.483 nan 8.150 nan 0.000 0.443 101 Q N -1.321 118.482 119.800 0.007 0.000 2.045 101 Q HA -0.312 4.034 4.340 0.010 0.000 0.206 101 Q C 2.381 178.389 176.000 0.013 0.000 0.991 101 Q CA 2.050 57.868 55.803 0.025 0.000 0.851 101 Q CB -0.235 28.521 28.738 0.030 0.000 0.911 101 Q HN 0.740 nan 8.270 nan 0.000 0.418 102 Q N 1.044 120.841 119.800 -0.004 0.000 2.084 102 Q HA -0.157 4.188 4.340 0.010 0.000 0.202 102 Q C 1.580 177.567 176.000 -0.021 0.000 0.978 102 Q CA 1.701 57.494 55.803 -0.016 0.000 0.844 102 Q CB 0.060 28.785 28.738 -0.022 0.000 0.898 102 Q HN 0.187 nan 8.270 nan 0.000 0.426 103 K N -0.623 119.763 120.400 -0.022 0.000 2.057 103 K HA -0.149 4.177 4.320 0.010 0.000 0.207 103 K C 1.901 178.482 176.600 -0.031 0.000 1.049 103 K CA 1.247 57.514 56.287 -0.032 0.000 0.931 103 K CB -0.240 32.233 32.500 -0.046 0.000 0.714 103 K HN 0.179 nan 8.250 nan 0.000 0.440 104 L N 0.645 121.863 121.223 -0.009 0.000 2.056 104 L HA -0.135 4.211 4.340 0.010 0.000 0.207 104 L C 1.967 178.846 176.870 0.014 0.000 1.078 104 L CA 1.412 56.282 54.840 0.049 0.000 0.749 104 L CB -0.283 41.840 42.059 0.107 0.000 0.901 104 L HN -0.085 nan 8.230 nan 0.000 0.433 105 V N -0.163 119.734 119.914 -0.027 0.000 2.343 105 V HA -0.294 3.832 4.120 0.010 0.000 0.247 105 V C 2.095 178.123 176.094 -0.111 0.000 1.051 105 V CA 1.898 64.141 62.300 -0.094 0.000 1.036 105 V CB -0.821 30.972 31.823 -0.050 0.000 0.654 105 V HN 0.426 nan 8.190 nan 0.000 0.451 106 D N -0.523 119.839 120.400 -0.064 0.000 2.263 106 D HA -0.146 4.500 4.640 0.010 0.000 0.208 106 D C 2.053 178.322 176.300 -0.052 0.000 0.971 106 D CA 1.168 55.137 54.000 -0.052 0.000 0.867 106 D CB -0.213 40.570 40.800 -0.029 0.000 0.929 106 D HN 0.394 nan 8.370 nan 0.000 0.492 107 M N 0.019 119.588 119.600 -0.050 0.000 2.349 107 M HA -0.022 4.464 4.480 0.010 0.000 0.266 107 M C 0.417 176.663 176.300 -0.090 0.000 1.076 107 M CA 0.266 55.564 55.300 -0.004 0.000 1.126 107 M CB 0.422 33.089 32.600 0.112 0.000 1.392 107 M HN -0.247 nan 8.290 nan 0.000 0.440 108 V N 3.055 122.791 119.914 -0.297 0.000 2.617 108 V HA 0.010 4.136 4.120 0.010 0.000 0.304 108 V C -2.034 173.943 176.094 -0.195 0.000 1.040 108 V CA -1.007 61.018 62.300 -0.459 0.000 1.149 108 V CB -0.441 31.018 31.823 -0.606 0.000 0.914 108 V HN 0.140 nan 8.190 nan 0.000 0.487 109 P HA 0.066 nan 4.420 nan 0.000 0.267 109 P C 0.890 178.166 177.300 -0.041 0.000 1.205 109 P CA 0.077 63.144 63.100 -0.054 0.000 0.765 109 P CB 0.564 32.254 31.700 -0.016 0.000 0.828 110 E N 2.777 122.958 120.200 -0.032 0.000 2.132 110 E HA -0.350 4.006 4.350 0.010 0.000 0.218 110 E C 1.486 178.086 176.600 -0.001 0.000 1.058 110 E CA 1.992 58.381 56.400 -0.020 0.000 0.882 110 E CB -0.076 29.615 29.700 -0.015 0.000 0.774 110 E HN 0.620 nan 8.360 nan 0.000 0.467 111 E N -0.249 119.956 120.200 0.009 0.000 2.333 111 E HA -0.181 4.175 4.350 0.010 0.000 0.200 111 E C 1.587 178.214 176.600 0.044 0.000 1.010 111 E CA 0.870 57.283 56.400 0.022 0.000 0.841 111 E CB 0.039 29.753 29.700 0.023 0.000 0.757 111 E HN 0.338 nan 8.360 nan 0.000 0.508 112 L N -0.742 120.521 121.223 0.068 0.000 2.858 112 L HA 0.266 4.612 4.340 0.010 0.000 0.251 112 L C 2.143 179.114 176.870 0.170 0.000 1.149 112 L CA -0.286 54.642 54.840 0.147 0.000 0.955 112 L CB 0.101 42.320 42.059 0.268 0.000 1.289 112 L HN -0.026 nan 8.230 nan 0.000 0.542 113 R N 1.473 122.012 120.500 0.066 0.000 2.096 113 R HA -0.192 4.154 4.340 0.010 0.000 0.235 113 R C 1.977 178.301 176.300 0.039 0.000 1.127 113 R CA 2.105 58.224 56.100 0.032 0.000 0.968 113 R CB -0.108 30.180 30.300 -0.020 0.000 0.861 113 R HN 0.505 nan 8.270 nan 0.000 0.440 114 D N 0.002 120.414 120.400 0.021 0.000 2.265 114 D HA -0.198 4.448 4.640 0.010 0.000 0.208 114 D C 1.768 178.046 176.300 -0.036 0.000 0.977 114 D CA 1.091 55.093 54.000 0.002 0.000 0.871 114 D CB -0.158 40.641 40.800 -0.002 0.000 0.925 114 D HN 0.395 nan 8.370 nan 0.000 0.485 115 I N -0.822 119.707 120.570 -0.070 0.000 2.277 115 I HA -0.151 4.025 4.170 0.010 0.000 0.243 115 I C 1.887 177.767 176.117 -0.396 0.000 1.094 115 I CA 0.901 62.039 61.300 -0.270 0.000 1.393 115 I CB -0.155 37.591 38.000 -0.424 0.000 1.078 115 I HN -0.130 nan 8.210 nan 0.000 0.417 116 F N 0.049 119.921 119.950 -0.130 0.000 2.505 116 F HA 0.200 4.733 4.527 0.010 0.000 0.289 116 F C 2.488 178.178 175.800 -0.183 0.000 1.101 116 F CA 0.638 58.508 58.000 -0.217 0.000 1.446 116 F CB -0.724 38.090 39.000 -0.310 0.000 1.123 116 F HN -0.100 nan 8.300 nan 0.000 0.564 117 A N 1.415 124.267 122.820 0.053 0.000 1.884 117 A HA -0.186 4.140 4.320 0.010 0.000 0.219 117 A C -0.236 177.398 177.584 0.083 0.000 1.197 117 A CA 1.986 54.047 52.037 0.039 0.000 0.637 117 A CB -2.110 16.905 19.000 0.026 0.000 0.827 117 A HN 0.192 nan 8.150 nan 0.000 0.450 118 P HA -0.124 nan 4.420 nan 0.000 0.219 118 P C 1.450 178.803 177.300 0.089 0.000 1.146 118 P CA 0.897 64.066 63.100 0.115 0.000 0.808 118 P CB -0.214 31.503 31.700 0.029 0.000 0.779 119 L N -1.491 119.730 121.223 -0.003 0.000 2.027 119 L HA -0.124 4.222 4.340 0.010 0.000 0.206 119 L C 2.391 179.323 176.870 0.104 0.000 1.074 119 L CA 1.203 56.029 54.840 -0.024 0.000 0.745 119 L CB -0.888 40.966 42.059 -0.342 0.000 0.898 119 L HN -0.081 nan 8.230 nan 0.000 0.433 120 I N 0.393 121.007 120.570 0.074 0.000 2.110 120 I HA -0.153 4.023 4.170 0.010 0.000 0.236 120 I C 1.035 177.236 176.117 0.140 0.000 1.068 120 I CA 0.769 62.156 61.300 0.144 0.000 1.333 120 I CB -1.388 36.684 38.000 0.120 0.000 1.054 120 I HN 0.348 nan 8.210 nan 0.000 0.402 121 D N 0.985 121.460 120.400 0.127 0.000 2.358 121 D HA 0.065 4.711 4.640 0.010 0.000 0.244 121 D C -0.237 176.167 176.300 0.173 0.000 1.163 121 D CA -0.101 53.974 54.000 0.125 0.000 0.945 121 D CB 0.467 41.331 40.800 0.107 0.000 1.152 121 D HN 0.244 nan 8.370 nan 0.000 0.451 122 E N -0.918 119.358 120.200 0.126 0.000 4.044 122 E HA 0.030 4.386 4.350 0.010 0.000 0.216 122 E C 0.025 176.656 176.600 0.053 0.000 1.104 122 E CA -0.414 56.037 56.400 0.086 0.000 1.383 122 E CB 0.197 29.774 29.700 -0.205 0.000 1.195 122 E HN 0.564 nan 8.360 nan 0.000 0.442 123 H N -1.001 118.113 119.070 0.074 0.000 2.547 123 H HA 0.256 4.818 4.556 0.009 0.000 0.272 123 H C 0.902 176.280 175.328 0.083 0.000 0.971 123 H CA 0.740 56.813 56.048 0.041 0.000 1.245 123 H CB 0.434 30.210 29.762 0.023 0.000 1.440 123 H HN 0.192 nan 8.280 nan 0.000 0.540 124 A N 0.632 123.156 122.820 -0.494 0.000 2.574 124 A HA 0.194 4.520 4.320 0.010 0.000 0.283 124 A C -0.775 176.791 177.584 -0.030 0.000 1.270 124 A CA -0.640 51.177 52.037 -0.366 0.000 0.945 124 A CB -0.548 18.116 19.000 -0.560 0.000 1.127 124 A HN 0.197 nan 8.150 nan 0.000 0.522 125 Y N 2.028 122.248 120.300 -0.133 0.000 2.632 125 Y HA 0.155 4.711 4.550 0.009 0.000 0.329 125 Y C 1.566 177.432 175.900 -0.058 0.000 1.174 125 Y CA 0.128 58.188 58.100 -0.068 0.000 1.469 125 Y CB 0.297 38.737 38.460 -0.033 0.000 1.242 125 Y HN 0.436 nan 8.280 nan 0.000 0.540 126 S N 1.686 117.422 115.700 0.059 0.000 2.572 126 S HA -0.045 4.430 4.470 0.010 0.000 0.267 126 S C 0.971 175.617 174.600 0.077 0.000 1.361 126 S CA -0.440 57.784 58.200 0.041 0.000 1.009 126 S CB 0.716 63.917 63.200 0.001 0.000 0.888 126 S HN 0.665 nan 8.310 nan 0.000 0.553 127 D N 1.276 121.705 120.400 0.048 0.000 2.116 127 D HA -0.094 4.552 4.640 0.010 0.000 0.193 127 D C 2.104 178.429 176.300 0.042 0.000 0.998 127 D CA 1.606 55.632 54.000 0.043 0.000 0.836 127 D CB -0.669 40.145 40.800 0.022 0.000 0.951 127 D HN 0.705 nan 8.370 nan 0.000 0.449 128 E N 0.315 120.530 120.200 0.026 0.000 2.110 128 E HA -0.161 4.194 4.350 0.010 0.000 0.193 128 E C 2.140 178.754 176.600 0.023 0.000 0.988 128 E CA 1.010 57.419 56.400 0.015 0.000 0.804 128 E CB -0.217 29.484 29.700 0.001 0.000 0.745 128 E HN 0.532 nan 8.360 nan 0.000 0.458 129 E N -0.298 119.920 120.200 0.029 0.000 2.046 129 E HA -0.127 4.229 4.350 0.010 0.000 0.190 129 E C 2.627 179.310 176.600 0.138 0.000 0.982 129 E CA 1.383 57.788 56.400 0.008 0.000 0.800 129 E CB -0.275 29.355 29.700 -0.116 0.000 0.756 129 E HN 0.379 nan 8.360 nan 0.000 0.449 130 K N 1.026 121.592 120.400 0.277 0.000 2.044 130 K HA -0.221 4.105 4.320 0.010 0.000 0.210 130 K C 2.083 178.748 176.600 0.108 0.000 1.049 130 K CA 1.956 58.398 56.287 0.258 0.000 0.927 130 K CB -1.426 31.148 32.500 0.122 0.000 0.713 130 K HN 0.125 nan 8.250 nan 0.000 0.443 131 S N 0.191 115.928 115.700 0.061 0.000 2.356 131 S HA -0.086 4.390 4.470 0.010 0.000 0.223 131 S C 2.166 176.769 174.600 0.006 0.000 1.032 131 S CA 1.489 59.702 58.200 0.020 0.000 1.005 131 S CB -0.319 62.885 63.200 0.007 0.000 0.867 131 S HN 0.494 nan 8.310 nan 0.000 0.449 132 L N 0.903 122.130 121.223 0.008 0.000 2.056 132 L HA -0.004 4.342 4.340 0.010 0.000 0.207 132 L C 2.550 179.402 176.870 -0.030 0.000 1.078 132 L CA 0.818 55.647 54.840 -0.019 0.000 0.749 132 L CB -0.518 41.528 42.059 -0.023 0.000 0.901 132 L HN 0.214 nan 8.230 nan 0.000 0.433 133 V N -0.188 119.730 119.914 0.008 0.000 2.427 133 V HA -0.244 3.882 4.120 0.010 0.000 0.248 133 V C 2.394 178.450 176.094 -0.063 0.000 1.051 133 V CA 1.657 63.947 62.300 -0.017 0.000 1.048 133 V CB -0.457 31.432 31.823 0.109 0.000 0.666 133 V HN 0.400 nan 8.190 nan 0.000 0.456 134 K N -0.499 119.890 120.400 -0.018 0.000 2.167 134 K HA -0.100 4.226 4.320 0.010 0.000 0.203 134 K C 2.269 178.847 176.600 -0.037 0.000 1.052 134 K CA 0.917 57.189 56.287 -0.025 0.000 0.956 134 K CB -0.105 32.392 32.500 -0.005 0.000 0.735 134 K HN 0.529 nan 8.250 nan 0.000 0.451 135 Q N 0.326 120.098 119.800 -0.047 0.000 2.050 135 Q HA -0.119 4.226 4.340 0.010 0.000 0.202 135 Q C 2.209 178.148 176.000 -0.102 0.000 0.980 135 Q CA 1.526 57.288 55.803 -0.068 0.000 0.840 135 Q CB -0.186 28.508 28.738 -0.073 0.000 0.898 135 Q HN 0.309 nan 8.270 nan 0.000 0.424 136 A N 1.135 123.880 122.820 -0.125 0.000 1.933 136 A HA -0.262 4.064 4.320 0.010 0.000 0.218 136 A C 1.669 179.185 177.584 -0.113 0.000 1.175 136 A CA 1.919 53.858 52.037 -0.163 0.000 0.628 136 A CB -0.635 18.265 19.000 -0.166 0.000 0.814 136 A HN 0.430 nan 8.150 nan 0.000 0.444 137 D N -0.622 119.722 120.400 -0.094 0.000 2.117 137 D HA 0.019 4.664 4.640 0.010 0.000 0.198 137 D C 2.037 178.396 176.300 0.100 0.000 0.982 137 D CA 1.382 55.386 54.000 0.005 0.000 0.828 137 D CB -0.136 40.654 40.800 -0.015 0.000 0.967 137 D HN 0.348 nan 8.370 nan 0.000 0.464 138 A N 0.077 122.925 122.820 0.048 0.000 1.898 138 A HA -0.063 4.263 4.320 0.010 0.000 0.216 138 A C 2.309 179.955 177.584 0.103 0.000 1.181 138 A CA 0.802 52.886 52.037 0.079 0.000 0.620 138 A CB -0.842 18.176 19.000 0.030 0.000 0.819 138 A HN 0.343 nan 8.150 nan 0.000 0.442 139 L N -0.765 120.472 121.223 0.022 0.000 2.042 139 L HA -0.274 4.072 4.340 0.010 0.000 0.210 139 L C 2.719 179.649 176.870 0.100 0.000 1.076 139 L CA 1.410 56.262 54.840 0.019 0.000 0.749 139 L CB -0.562 41.401 42.059 -0.160 0.000 0.893 139 L HN 0.504 nan 8.230 nan 0.000 0.432 140 C N -0.662 118.689 119.300 0.085 0.000 2.425 140 C HA -0.132 4.334 4.460 0.010 0.000 0.277 140 C C 3.081 178.223 174.990 0.253 0.000 1.280 140 C CA 0.681 59.785 59.018 0.144 0.000 1.744 140 C CB -0.996 26.839 27.740 0.159 0.000 1.989 140 C HN 0.624 nan 8.230 nan 0.000 0.491 141 A N -1.035 121.985 122.820 0.334 0.000 1.930 141 A HA -0.195 4.131 4.320 0.010 0.000 0.217 141 A C 1.961 179.754 177.584 0.349 0.000 1.175 141 A CA 1.579 53.910 52.037 0.489 0.000 0.627 141 A CB -0.852 18.459 19.000 0.518 0.000 0.815 141 A HN 0.682 nan 8.150 nan 0.000 0.443 142 Y N 0.504 120.886 120.300 0.136 0.000 2.220 142 Y HA -0.079 4.478 4.550 0.012 0.000 0.291 142 Y C 1.903 177.794 175.900 -0.015 0.000 1.129 142 Y CA 1.539 59.678 58.100 0.065 0.000 1.161 142 Y CB -0.222 38.264 38.460 0.043 0.000 0.997 142 Y HN 0.205 nan 8.280 nan 0.000 0.522 143 L N 0.298 121.512 121.223 -0.014 0.000 2.042 143 L HA -0.254 4.091 4.340 0.010 0.000 0.210 143 L C 2.494 179.255 176.870 -0.183 0.000 1.076 143 L CA 1.914 56.616 54.840 -0.231 0.000 0.749 143 L CB -0.669 41.194 42.059 -0.325 0.000 0.893 143 L HN 0.146 nan 8.230 nan 0.000 0.432 144 K N 0.313 120.646 120.400 -0.112 0.000 2.032 144 K HA -0.192 4.134 4.320 0.010 0.000 0.209 144 K C 2.075 178.388 176.600 -0.479 0.000 1.048 144 K CA 2.086 58.233 56.287 -0.233 0.000 0.927 144 K CB -0.747 31.665 32.500 -0.147 0.000 0.712 144 K HN 0.300 nan 8.250 nan 0.000 0.441 145 C N 0.501 119.564 119.300 -0.396 0.000 2.413 145 C HA -0.077 4.388 4.460 0.010 0.000 0.276 145 C C 2.543 177.332 174.990 -0.336 0.000 1.248 145 C CA 0.843 59.656 59.018 -0.342 0.000 1.742 145 C CB -1.107 26.526 27.740 -0.177 0.000 2.017 145 C HN 0.490 nan 8.230 nan 0.000 0.481 146 L N 0.360 121.371 121.223 -0.353 0.000 2.093 146 L HA -0.147 4.198 4.340 0.010 0.000 0.208 146 L C 2.623 179.401 176.870 -0.152 0.000 1.085 146 L CA 1.527 56.222 54.840 -0.242 0.000 0.755 146 L CB -0.747 41.181 42.059 -0.217 0.000 0.904 146 L HN 0.439 nan 8.230 nan 0.000 0.435 147 E N -0.229 119.875 120.200 -0.160 0.000 2.047 147 E HA -0.187 4.169 4.350 0.010 0.000 0.191 147 E C 2.208 178.679 176.600 -0.215 0.000 0.987 147 E CA 0.885 57.212 56.400 -0.121 0.000 0.799 147 E CB 0.093 29.737 29.700 -0.094 0.000 0.752 147 E HN 0.370 nan 8.360 nan 0.000 0.449 148 E N 0.682 120.645 120.200 -0.395 0.000 2.051 148 E HA -0.178 4.178 4.350 0.010 0.000 0.192 148 E C 2.297 178.760 176.600 -0.229 0.000 0.991 148 E CA 0.796 56.928 56.400 -0.446 0.000 0.799 148 E CB -0.205 28.887 29.700 -1.014 0.000 0.748 148 E HN 0.308 nan 8.360 nan 0.000 0.449 149 L N 0.537 121.649 121.223 -0.184 0.000 2.083 149 L HA -0.151 4.195 4.340 0.010 0.000 0.209 149 L C 2.544 179.372 176.870 -0.069 0.000 1.083 149 L CA 1.009 55.797 54.840 -0.088 0.000 0.752 149 L CB -0.477 41.538 42.059 -0.073 0.000 0.899 149 L HN 0.065 nan 8.230 nan 0.000 0.433 150 A N 0.010 122.783 122.820 -0.078 0.000 1.972 150 A HA -0.096 4.230 4.320 0.010 0.000 0.219 150 A C 2.202 179.755 177.584 -0.051 0.000 1.169 150 A CA 1.530 53.536 52.037 -0.052 0.000 0.635 150 A CB -0.536 18.439 19.000 -0.041 0.000 0.810 150 A HN 0.377 nan 8.150 nan 0.000 0.446 151 A N -1.277 121.501 122.820 -0.070 0.000 2.291 151 A HA 0.433 4.759 4.320 0.010 0.000 0.220 151 A C 1.584 179.142 177.584 -0.042 0.000 1.262 151 A CA 0.939 52.941 52.037 -0.058 0.000 0.867 151 A CB -1.329 17.627 19.000 -0.074 0.000 0.888 151 A HN 1.865 nan 8.150 nan 0.000 0.487 152 G N -0.063 108.716 108.800 -0.035 0.000 2.198 152 G HA2 -0.288 3.678 3.960 0.010 0.000 0.260 152 G HA3 -0.288 3.678 3.960 0.010 0.000 0.260 152 G C 0.044 174.939 174.900 -0.008 0.000 1.025 152 G CA 0.328 45.417 45.100 -0.018 0.000 0.769 152 G HN 0.659 nan 8.290 nan 0.000 0.507 153 N N 0.458 119.151 118.700 -0.012 0.000 2.558 153 N HA 0.262 5.008 4.740 0.010 0.000 0.233 153 N C 1.097 176.651 175.510 0.072 0.000 1.038 153 N CA -0.296 52.774 53.050 0.033 0.000 0.934 153 N CB -0.310 38.199 38.487 0.037 0.000 1.175 153 N HN 0.404 nan 8.380 nan 0.000 0.512 154 N N 1.486 120.219 118.700 0.055 0.000 2.550 154 N HA -0.052 4.693 4.740 0.010 0.000 0.186 154 N C 0.519 176.063 175.510 0.056 0.000 1.110 154 N CA 0.338 53.417 53.050 0.050 0.000 0.912 154 N CB 0.330 38.834 38.487 0.027 0.000 0.968 154 N HN 0.621 nan 8.380 nan 0.000 0.448 155 E N 0.006 120.251 120.200 0.075 0.000 2.333 155 E HA -0.131 4.224 4.350 0.010 0.000 0.198 155 E C 0.275 176.806 176.600 -0.115 0.000 1.007 155 E CA 0.717 57.115 56.400 -0.003 0.000 0.845 155 E CB -0.031 29.665 29.700 -0.006 0.000 0.766 155 E HN 0.479 nan 8.360 nan 0.000 0.507 156 F N 0.011 119.907 119.950 -0.089 0.000 2.660 156 F HA 0.069 4.600 4.527 0.006 0.000 0.302 156 F C 1.508 177.254 175.800 -0.090 0.000 1.103 156 F CA -0.214 57.703 58.000 -0.138 0.000 1.340 156 F CB 0.307 39.161 39.000 -0.244 0.000 1.048 156 F HN -0.003 nan 8.300 nan 0.000 0.551 157 L N 0.369 121.627 121.223 0.057 0.000 2.023 157 L HA -0.078 4.268 4.340 0.010 0.000 0.205 157 L C 2.694 179.588 176.870 0.039 0.000 1.073 157 L CA 1.952 56.818 54.840 0.043 0.000 0.745 157 L CB -1.227 40.850 42.059 0.030 0.000 0.900 157 L HN 0.169 nan 8.230 nan 0.000 0.435 158 L N -1.041 120.195 121.223 0.021 0.000 1.990 158 L HA -0.146 4.200 4.340 0.010 0.000 0.213 158 L C 2.785 179.688 176.870 0.055 0.000 1.072 158 L CA 2.883 57.741 54.840 0.029 0.000 0.755 158 L CB -2.413 39.653 42.059 0.011 0.000 0.889 158 L HN 0.511 nan 8.230 nan 0.000 0.432 159 A N -0.998 121.853 122.820 0.052 0.000 1.903 159 A HA -0.332 3.994 4.320 0.010 0.000 0.219 159 A C 2.511 180.192 177.584 0.161 0.000 1.191 159 A CA 2.538 54.648 52.037 0.122 0.000 0.638 159 A CB -0.777 18.295 19.000 0.120 0.000 0.823 159 A HN 0.767 nan 8.150 nan 0.000 0.451 160 K N -1.054 119.422 120.400 0.126 0.000 2.032 160 K HA -0.172 4.154 4.320 0.010 0.000 0.209 160 K C 2.021 178.747 176.600 0.209 0.000 1.048 160 K CA 2.014 58.390 56.287 0.149 0.000 0.927 160 K CB -0.425 32.101 32.500 0.044 0.000 0.712 160 K HN 0.522 nan 8.250 nan 0.000 0.441 161 T N 0.425 115.060 114.554 0.136 0.000 2.746 161 T HA -0.154 4.202 4.350 0.010 0.000 0.267 161 T C 2.373 177.137 174.700 0.106 0.000 1.039 161 T CA 2.003 64.171 62.100 0.114 0.000 1.142 161 T CB -0.539 68.374 68.868 0.075 0.000 0.866 161 T HN 0.459 nan 8.240 nan 0.000 0.444 162 R N 1.123 121.686 120.500 0.106 0.000 2.073 162 R HA 0.153 4.499 4.340 0.010 0.000 0.234 162 R C 2.464 178.828 176.300 0.107 0.000 1.134 162 R CA 1.585 57.740 56.100 0.093 0.000 0.952 162 R CB -1.632 28.724 30.300 0.093 0.000 0.850 162 R HN 0.504 nan 8.270 nan 0.000 0.433 163 L N 0.496 121.819 121.223 0.167 0.000 2.131 163 L HA -0.145 4.201 4.340 0.010 0.000 0.210 163 L C 2.655 179.570 176.870 0.076 0.000 1.092 163 L CA 1.571 56.514 54.840 0.172 0.000 0.759 163 L CB -0.302 41.946 42.059 0.315 0.000 0.903 163 L HN 0.517 nan 8.230 nan 0.000 0.435 164 E N -0.064 120.186 120.200 0.084 0.000 2.160 164 E HA -0.249 4.107 4.350 0.010 0.000 0.195 164 E C 2.227 178.814 176.600 -0.021 0.000 0.991 164 E CA 1.151 57.534 56.400 -0.028 0.000 0.810 164 E CB -0.147 29.580 29.700 0.045 0.000 0.742 164 E HN 0.552 nan 8.360 nan 0.000 0.466 165 A N 0.581 123.411 122.820 0.016 0.000 1.930 165 A HA -0.096 4.230 4.320 0.010 0.000 0.215 165 A C 2.320 179.905 177.584 0.001 0.000 1.176 165 A CA 1.343 53.385 52.037 0.008 0.000 0.632 165 A CB -0.533 18.479 19.000 0.021 0.000 0.819 165 A HN 0.138 nan 8.150 nan 0.000 0.445 166 T N 0.715 115.276 114.554 0.013 0.000 2.746 166 T HA -0.096 4.260 4.350 0.010 0.000 0.267 166 T C 1.774 176.462 174.700 -0.020 0.000 1.039 166 T CA 1.499 63.603 62.100 0.006 0.000 1.142 166 T CB -0.356 68.530 68.868 0.029 0.000 0.866 166 T HN 0.360 nan 8.240 nan 0.000 0.444 167 L N 0.457 121.651 121.223 -0.049 0.000 2.109 167 L HA -0.029 4.317 4.340 0.010 0.000 0.207 167 L C 2.797 179.626 176.870 -0.069 0.000 1.086 167 L CA 1.044 55.833 54.840 -0.085 0.000 0.760 167 L CB -0.415 41.537 42.059 -0.179 0.000 0.910 167 L HN 0.178 nan 8.230 nan 0.000 0.437 168 E N 0.743 120.909 120.200 -0.057 0.000 2.051 168 E HA -0.194 4.161 4.350 0.010 0.000 0.192 168 E C 2.144 178.724 176.600 -0.032 0.000 0.991 168 E CA 1.589 57.964 56.400 -0.042 0.000 0.799 168 E CB -0.119 29.563 29.700 -0.030 0.000 0.748 168 E HN 0.354 nan 8.360 nan 0.000 0.449 169 A N 0.393 123.198 122.820 -0.025 0.000 1.969 169 A HA -0.103 4.223 4.320 0.010 0.000 0.218 169 A C 1.899 179.469 177.584 -0.024 0.000 1.169 169 A CA 1.365 53.390 52.037 -0.020 0.000 0.635 169 A CB -0.289 18.703 19.000 -0.013 0.000 0.810 169 A HN 0.173 nan 8.150 nan 0.000 0.445 170 R N -0.804 119.678 120.500 -0.029 0.000 2.388 170 R HA 0.147 4.493 4.340 0.010 0.000 0.247 170 R C 0.625 176.901 176.300 -0.041 0.000 0.931 170 R CA -0.373 55.708 56.100 -0.032 0.000 1.082 170 R CB -0.016 30.266 30.300 -0.030 0.000 1.135 170 R HN 0.428 nan 8.270 nan 0.000 0.525 171 R N 2.117 122.591 120.500 -0.044 0.000 2.638 171 R HA -0.035 4.311 4.340 0.010 0.000 0.268 171 R C -0.460 175.805 176.300 -0.058 0.000 1.006 171 R CA 0.797 56.867 56.100 -0.050 0.000 1.088 171 R CB 0.443 30.714 30.300 -0.047 0.000 0.950 171 R HN 0.152 nan 8.270 nan 0.000 0.419 172 S N 1.420 117.077 115.700 -0.071 0.000 2.570 172 S HA 0.117 4.593 4.470 0.010 0.000 0.270 172 S C 0.377 174.880 174.600 -0.162 0.000 1.149 172 S CA -1.041 57.096 58.200 -0.105 0.000 0.837 172 S CB 1.887 65.038 63.200 -0.081 0.000 1.124 172 S HN 0.755 nan 8.310 nan 0.000 0.465 173 Q N 0.759 120.370 119.800 -0.315 0.000 2.096 173 Q HA -0.185 4.161 4.340 0.010 0.000 0.204 173 Q C 2.056 177.782 176.000 -0.458 0.000 0.982 173 Q CA 2.139 57.570 55.803 -0.620 0.000 0.850 173 Q CB -0.209 27.753 28.738 -1.293 0.000 0.901 173 Q HN 0.882 nan 8.270 nan 0.000 0.422 174 E N 0.798 120.863 120.200 -0.225 0.000 2.072 174 E HA -0.236 4.120 4.350 0.010 0.000 0.191 174 E C 1.945 178.687 176.600 0.236 0.000 0.985 174 E CA 1.125 57.625 56.400 0.166 0.000 0.801 174 E CB -0.546 29.261 29.700 0.178 0.000 0.750 174 E HN 0.415 nan 8.360 nan 0.000 0.452 175 M N 1.391 121.052 119.600 0.101 0.000 2.082 175 M HA -0.203 4.283 4.480 0.010 0.000 0.258 175 M C 1.306 177.712 176.300 0.177 0.000 1.069 175 M CA 2.420 57.787 55.300 0.111 0.000 1.102 175 M CB -0.120 32.483 32.600 0.005 0.000 1.336 175 M HN -0.114 nan 8.290 nan 0.000 0.404 176 D N -0.539 119.921 120.400 0.101 0.000 2.133 176 D HA -0.220 4.426 4.640 0.010 0.000 0.195 176 D C 1.679 178.087 176.300 0.180 0.000 0.997 176 D CA 1.569 55.627 54.000 0.097 0.000 0.840 176 D CB -0.644 40.176 40.800 0.034 0.000 0.947 176 D HN 0.579 nan 8.370 nan 0.000 0.452 177 Y N 0.057 120.457 120.300 0.168 0.000 2.145 177 Y HA -0.239 4.317 4.550 0.009 0.000 0.286 177 Y C 2.178 178.179 175.900 0.168 0.000 1.145 177 Y CA 1.395 59.614 58.100 0.200 0.000 1.148 177 Y CB -0.585 38.085 38.460 0.350 0.000 0.981 177 Y HN -0.050 nan 8.280 nan 0.000 0.507 178 F N 0.223 120.380 119.950 0.344 0.000 2.095 178 F HA -0.322 4.210 4.527 0.008 0.000 0.298 178 F C 2.208 178.115 175.800 0.178 0.000 1.104 178 F CA 1.963 60.174 58.000 0.352 0.000 1.232 178 F CB -0.374 38.838 39.000 0.353 0.000 0.987 178 F HN 0.055 nan 8.300 nan 0.000 0.475 179 M N 0.346 120.160 119.600 0.355 0.000 2.108 179 M HA -0.175 4.311 4.480 0.010 0.000 0.261 179 M C 2.419 178.740 176.300 0.036 0.000 1.066 179 M CA 2.183 57.603 55.300 0.200 0.000 1.107 179 M CB -1.794 30.883 32.600 0.128 0.000 1.356 179 M HN 0.413 nan 8.290 nan 0.000 0.406 180 E N 0.226 120.391 120.200 -0.057 0.000 2.158 180 E HA -0.068 4.288 4.350 0.010 0.000 0.191 180 E C 1.765 178.217 176.600 -0.246 0.000 0.982 180 E CA 1.115 57.437 56.400 -0.130 0.000 0.823 180 E CB -0.278 29.336 29.700 -0.144 0.000 0.766 180 E HN 0.377 nan 8.360 nan 0.000 0.468 181 I N -1.403 118.900 120.570 -0.446 0.000 2.810 181 I HA 0.173 4.349 4.170 0.010 0.000 0.262 181 I C 1.633 177.392 176.117 -0.596 0.000 1.131 181 I CA 0.590 61.490 61.300 -0.667 0.000 1.453 181 I CB -0.601 36.689 38.000 -1.183 0.000 1.161 181 I HN 0.258 nan 8.210 nan 0.000 0.444 182 F N -0.184 119.574 119.950 -0.320 0.000 2.622 182 F HA 0.182 4.715 4.527 0.011 0.000 0.288 182 F C 2.279 178.068 175.800 -0.019 0.000 1.120 182 F CA 0.377 58.204 58.000 -0.287 0.000 1.423 182 F CB -0.690 37.854 39.000 -0.758 0.000 1.127 182 F HN -0.277 nan 8.300 nan 0.000 0.588 183 V N 0.853 120.866 119.914 0.165 0.000 2.788 183 V HA -0.049 4.077 4.120 0.010 0.000 0.251 183 V C -0.632 175.659 176.094 0.328 0.000 1.068 183 V CA 1.185 63.676 62.300 0.317 0.000 1.090 183 V CB -1.262 30.712 31.823 0.252 0.000 0.710 183 V HN 0.114 nan 8.190 nan 0.000 0.467 184 P HA -0.122 nan 4.420 nan 0.000 0.215 184 P C 1.883 179.262 177.300 0.132 0.000 1.153 184 P CA 1.583 64.761 63.100 0.129 0.000 0.853 184 P CB -0.103 31.626 31.700 0.048 0.000 0.788 185 S N -1.536 114.228 115.700 0.106 0.000 2.461 185 S HA -0.174 4.302 4.470 0.010 0.000 0.246 185 S C 1.345 175.901 174.600 -0.072 0.000 1.007 185 S CA 1.228 59.427 58.200 -0.001 0.000 0.976 185 S CB -1.130 62.032 63.200 -0.062 0.000 0.763 185 S HN 0.154 nan 8.310 nan 0.000 0.508 186 F N 0.333 120.302 119.950 0.030 0.000 2.569 186 F HA 0.191 4.722 4.527 0.007 0.000 0.295 186 F C 1.918 177.713 175.800 -0.008 0.000 1.115 186 F CA 0.525 58.534 58.000 0.015 0.000 1.450 186 F CB -0.864 38.156 39.000 0.035 0.000 1.107 186 F HN 0.360 nan 8.300 nan 0.000 0.563 187 H N 0.000 119.180 119.070 0.184 0.000 2.539 187 H HA 0.000 4.562 4.556 0.010 0.000 0.296 187 H CA 0.000 56.101 56.048 0.088 0.000 1.023 187 H CB 0.000 29.810 29.762 0.080 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496