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 1om3_1_M DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.036 0.000 1.182 2 V CA 0.000 62.314 62.300 0.023 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 V N 5.429 125.361 119.914 0.030 0.000 2.513 3 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 3 V C -0.053 176.068 176.094 0.044 0.000 1.035 3 V CA -0.561 61.764 62.300 0.042 0.000 0.889 3 V CB 2.029 33.877 31.823 0.042 0.000 0.988 3 V HN 0.767 nan 8.190 nan 0.000 0.440 4 M N 3.343 122.977 119.600 0.056 0.000 2.294 4 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 4 M C -0.387 175.963 176.300 0.083 0.000 1.079 4 M CA -0.195 55.140 55.300 0.060 0.000 0.982 4 M CB 1.516 34.141 32.600 0.043 0.000 1.651 4 M HN 0.579 nan 8.290 nan 0.000 0.437 5 T N 2.944 117.553 114.554 0.092 0.000 2.841 5 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 5 T C -0.296 174.486 174.700 0.136 0.000 0.991 5 T CA -0.688 61.476 62.100 0.106 0.000 0.966 5 T CB 1.903 70.825 68.868 0.090 0.000 0.962 5 T HN 0.504 nan 8.240 nan 0.000 0.438 6 Q N 1.376 121.271 119.800 0.159 0.000 2.230 6 Q HA 0.676 5.016 4.340 -0.000 0.000 0.253 6 Q C -0.611 175.491 176.000 0.169 0.000 0.919 6 Q CA -0.712 55.216 55.803 0.208 0.000 0.908 6 Q CB 1.577 30.470 28.738 0.258 0.000 1.245 6 Q HN 0.511 nan 8.270 nan 0.000 0.437 7 S N 2.716 118.519 115.700 0.171 0.000 2.500 7 S HA 0.561 5.031 4.470 -0.000 0.000 0.301 7 S C -2.336 172.334 174.600 0.117 0.000 1.092 7 S CA -1.138 57.138 58.200 0.125 0.000 1.030 7 S CB 1.569 64.830 63.200 0.102 0.000 1.031 7 S HN 0.465 nan 8.310 nan 0.000 0.483 8 P HA 0.405 nan 4.420 nan 0.000 0.302 8 P C 0.292 177.653 177.300 0.101 0.000 1.307 8 P CA -0.510 62.641 63.100 0.086 0.000 0.754 8 P CB 0.693 32.434 31.700 0.068 0.000 1.298 9 S N -1.701 114.050 115.700 0.085 0.000 2.395 9 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 9 S C 0.654 175.305 174.600 0.085 0.000 1.027 9 S CA 1.130 59.382 58.200 0.086 0.000 0.965 9 S CB -0.305 62.933 63.200 0.063 0.000 0.812 9 S HN 0.556 nan 8.310 nan 0.000 0.482 10 T N 2.053 116.650 114.554 0.073 0.000 2.881 10 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 10 T C -1.488 173.266 174.700 0.090 0.000 1.000 10 T CA -0.479 61.669 62.100 0.079 0.000 0.978 10 T CB 1.996 70.889 68.868 0.042 0.000 0.997 10 T HN 0.055 nan 8.240 nan 0.000 0.443 11 L N 2.748 124.043 121.223 0.121 0.000 2.376 11 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 11 L C -0.761 176.213 176.870 0.175 0.000 0.987 11 L CA -0.362 54.550 54.840 0.120 0.000 0.828 11 L CB 1.820 43.933 42.059 0.091 0.000 1.249 11 L HN 0.550 nan 8.230 nan 0.000 0.409 12 S N 4.037 119.843 115.700 0.177 0.000 2.442 12 S HA 0.969 5.439 4.470 -0.000 0.000 0.297 12 S C -0.128 174.595 174.600 0.205 0.000 1.131 12 S CA -0.087 58.258 58.200 0.241 0.000 1.092 12 S CB 1.264 64.627 63.200 0.272 0.000 0.998 12 S HN 1.034 nan 8.310 nan 0.000 0.478 13 A N 2.617 125.599 122.820 0.270 0.000 2.583 13 A HA 0.898 5.218 4.320 -0.000 0.000 0.289 13 A C -0.641 177.102 177.584 0.264 0.000 1.151 13 A CA -0.750 51.414 52.037 0.212 0.000 0.695 13 A CB 1.335 20.419 19.000 0.140 0.000 1.290 13 A HN 0.604 nan 8.150 nan 0.000 0.419 14 S N -0.876 114.923 115.700 0.165 0.000 2.600 14 S HA 0.581 5.051 4.470 -0.000 0.000 0.300 14 S C -0.313 174.341 174.600 0.089 0.000 1.087 14 S CA -0.533 57.747 58.200 0.133 0.000 0.965 14 S CB 1.674 64.898 63.200 0.039 0.000 1.089 14 S HN 0.797 nan 8.310 nan 0.000 0.496 15 V N 2.138 122.052 119.914 0.000 0.000 2.617 15 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 15 V C 1.482 177.497 176.094 -0.131 0.000 1.040 15 V CA 1.930 64.131 62.300 -0.166 0.000 1.149 15 V CB 0.062 31.611 31.823 -0.457 0.000 0.914 15 V HN 1.319 nan 8.190 nan 0.000 0.487 16 G N 3.703 112.414 108.800 -0.148 0.000 2.213 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 16 G C -0.019 174.814 174.900 -0.112 0.000 0.991 16 G CA 0.048 45.076 45.100 -0.120 0.000 0.629 16 G HN 0.673 nan 8.290 nan 0.000 0.517 17 D N 1.002 121.337 120.400 -0.108 0.000 2.368 17 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 17 D C 0.471 176.689 176.300 -0.137 0.000 1.169 17 D CA 0.708 54.649 54.000 -0.099 0.000 0.906 17 D CB 0.758 41.515 40.800 -0.071 0.000 1.187 17 D HN 0.068 nan 8.370 nan 0.000 0.435 18 T N 0.525 115.007 114.554 -0.119 0.000 2.749 18 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 18 T C 0.157 174.778 174.700 -0.130 0.000 0.970 18 T CA -0.609 61.407 62.100 -0.141 0.000 0.980 18 T CB 0.337 69.135 68.868 -0.116 0.000 0.924 18 T HN 0.284 nan 8.240 nan 0.000 0.456 19 I N 0.467 120.937 120.570 -0.167 0.000 2.892 19 I HA 1.002 5.172 4.170 -0.000 0.000 0.306 19 I C -0.188 175.828 176.117 -0.169 0.000 1.078 19 I CA -1.036 60.175 61.300 -0.148 0.000 1.032 19 I CB 1.333 39.240 38.000 -0.155 0.000 1.229 19 I HN 0.807 nan 8.210 nan 0.000 0.435 20 T N -0.040 114.436 114.554 -0.130 0.000 2.886 20 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 20 T C -0.733 173.904 174.700 -0.105 0.000 1.012 20 T CA -0.532 61.487 62.100 -0.135 0.000 0.982 20 T CB 1.327 70.141 68.868 -0.089 0.000 1.018 20 T HN 1.208 nan 8.240 nan 0.000 0.451 21 I N 1.390 121.874 120.570 -0.145 0.000 2.608 21 I HA 0.788 4.958 4.170 -0.000 0.000 0.295 21 I C 0.324 176.469 176.117 0.046 0.000 1.049 21 I CA -0.619 60.652 61.300 -0.049 0.000 1.063 21 I CB 1.727 39.673 38.000 -0.090 0.000 1.248 21 I HN 1.062 nan 8.210 nan 0.000 0.424 22 T N 2.503 117.178 114.554 0.202 0.000 2.907 22 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 22 T C -1.278 173.664 174.700 0.405 0.000 1.043 22 T CA -0.319 61.950 62.100 0.282 0.000 1.003 22 T CB 1.436 70.398 68.868 0.157 0.000 1.084 22 T HN 0.920 nan 8.240 nan 0.000 0.483 23 c N 3.706 122.568 118.600 0.437 0.000 2.481 23 c HA 0.739 5.309 4.570 -0.000 0.000 0.324 23 c C -0.634 173.631 174.090 0.292 0.000 1.170 23 c CA -0.661 55.864 56.329 0.326 0.000 1.361 23 c CB 0.400 43.018 42.510 0.179 0.000 1.977 23 c HN 0.971 nan 8.230 nan 0.000 0.459 24 R N 3.293 123.912 120.500 0.198 0.000 2.494 24 R HA 0.751 5.091 4.340 -0.000 0.000 0.305 24 R C -0.508 175.870 176.300 0.130 0.000 0.959 24 R CA -0.157 56.042 56.100 0.164 0.000 0.864 24 R CB 1.812 32.178 30.300 0.109 0.000 1.159 24 R HN 0.868 nan 8.270 nan 0.000 0.446 25 A N 1.217 124.118 122.820 0.136 0.000 2.317 25 A HA 0.261 4.581 4.320 -0.000 0.000 0.327 25 A C 0.899 178.510 177.584 0.045 0.000 1.178 25 A CA -0.549 51.532 52.037 0.073 0.000 0.817 25 A CB 1.239 20.274 19.000 0.058 0.000 1.189 25 A HN 0.899 nan 8.150 nan 0.000 0.489 26 S N 1.094 116.809 115.700 0.026 0.000 2.474 26 S HA -0.038 4.431 4.470 -0.000 0.000 0.235 26 S C 0.610 175.215 174.600 0.008 0.000 0.997 26 S CA 1.129 59.341 58.200 0.020 0.000 0.949 26 S CB -0.496 62.716 63.200 0.020 0.000 0.766 26 S HN 0.923 nan 8.310 nan 0.000 0.517 27 Q N -0.240 119.557 119.800 -0.005 0.000 2.501 27 Q HA 0.596 4.936 4.340 -0.000 0.000 0.288 27 Q C -0.958 175.030 176.000 -0.022 0.000 1.051 27 Q CA -0.943 54.853 55.803 -0.012 0.000 0.788 27 Q CB 1.142 29.871 28.738 -0.014 0.000 1.469 27 Q HN -0.003 nan 8.270 nan 0.000 0.416 28 S N 0.284 115.976 115.700 -0.013 0.000 2.544 28 S HA 0.149 4.619 4.470 -0.000 0.000 0.290 28 S C 0.564 175.147 174.600 -0.029 0.000 1.276 28 S CA 0.023 58.221 58.200 -0.004 0.000 1.075 28 S CB -0.162 63.037 63.200 -0.002 0.000 0.849 28 S HN 0.747 nan 8.310 nan 0.000 0.494 29 I N 1.332 121.895 120.570 -0.011 0.000 3.856 29 I HA 0.472 4.642 4.170 -0.000 0.000 0.330 29 I C 0.633 176.788 176.117 0.064 0.000 1.546 29 I CA -0.373 60.878 61.300 -0.082 0.000 1.132 29 I CB -1.694 36.021 38.000 -0.475 0.000 1.157 29 I HN 0.819 nan 8.210 nan 0.000 0.440 30 E N 1.121 121.350 120.200 0.049 0.000 3.296 30 E HA -0.394 3.956 4.350 -0.000 0.000 0.422 30 E C 1.145 177.756 176.600 0.018 0.000 1.557 30 E CA 2.469 58.841 56.400 -0.047 0.000 1.302 30 E CB -1.778 27.783 29.700 -0.231 0.000 1.497 30 E HN 0.704 nan 8.360 nan 0.000 0.467 31 T N -0.469 113.932 114.554 -0.255 0.000 3.231 31 T HA 0.282 4.632 4.350 -0.000 0.000 0.292 31 T C -0.708 173.830 174.700 -0.271 0.000 1.001 31 T CA -0.069 61.946 62.100 -0.141 0.000 0.920 31 T CB -0.368 68.374 68.868 -0.211 0.000 1.140 31 T HN 0.281 nan 8.240 nan 0.000 0.525 32 W N 2.211 123.424 121.300 -0.144 0.000 1.438 32 W HA 0.576 5.236 4.660 -0.000 0.000 0.455 32 W C -0.254 175.918 176.519 -0.579 0.000 0.656 32 W CA -1.013 56.042 57.345 -0.483 0.000 2.049 32 W CB -0.051 29.124 29.460 -0.475 0.000 1.683 32 W HN 0.204 nan 8.180 nan 0.000 0.228 33 L N 2.031 123.149 121.223 -0.174 0.000 2.436 33 L HA 0.845 5.185 4.340 -0.000 0.000 0.268 33 L C -0.454 176.463 176.870 0.079 0.000 0.974 33 L CA -0.563 54.134 54.840 -0.239 0.000 0.826 33 L CB 1.388 42.899 42.059 -0.912 0.000 1.291 33 L HN 0.078 nan 8.230 nan 0.000 0.406 34 A N 3.348 126.212 122.820 0.074 0.000 2.384 34 A HA 0.849 5.169 4.320 -0.000 0.000 0.312 34 A C -2.084 175.328 177.584 -0.287 0.000 1.113 34 A CA -0.460 51.557 52.037 -0.034 0.000 0.779 34 A CB 0.905 19.837 19.000 -0.114 0.000 1.307 34 A HN 0.714 nan 8.150 nan 0.000 0.436 35 W N -0.156 121.069 121.300 -0.125 0.000 2.702 35 W HA 0.664 5.324 4.660 -0.000 0.000 0.331 35 W C -1.270 175.139 176.519 -0.183 0.000 1.049 35 W CA -0.014 57.328 57.345 -0.005 0.000 1.230 35 W CB 1.517 31.027 29.460 0.084 0.000 1.408 35 W HN 0.598 nan 8.180 nan 0.000 0.492 36 Y N 1.073 121.656 120.300 0.470 0.000 2.462 36 Y HA 0.347 4.897 4.550 -0.000 0.000 0.346 36 Y C 0.020 176.070 175.900 0.250 0.000 0.976 36 Y CA -1.355 56.927 58.100 0.304 0.000 1.044 36 Y CB 2.085 40.716 38.460 0.285 0.000 1.230 36 Y HN 0.296 nan 8.280 nan 0.000 0.455 37 Q N 2.802 122.719 119.800 0.195 0.000 2.256 37 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 37 Q C -1.383 174.595 176.000 -0.036 0.000 0.936 37 Q CA -0.743 54.975 55.803 -0.142 0.000 0.903 37 Q CB 1.654 30.267 28.738 -0.208 0.000 1.263 37 Q HN 0.804 nan 8.270 nan 0.000 0.440 38 Q N 3.082 122.812 119.800 -0.116 0.000 2.323 38 Q HA 0.385 4.725 4.340 -0.000 0.000 0.271 38 Q C -1.579 174.393 176.000 -0.046 0.000 1.048 38 Q CA -0.611 55.190 55.803 -0.005 0.000 0.792 38 Q CB 1.738 30.561 28.738 0.142 0.000 1.280 38 Q HN 0.510 nan 8.270 nan 0.000 0.441 39 K N 3.266 123.661 120.400 -0.008 0.000 2.123 39 K HA 0.515 4.835 4.320 -0.000 0.000 0.248 39 K C -2.521 174.095 176.600 0.028 0.000 0.969 39 K CA -2.018 54.277 56.287 0.014 0.000 0.882 39 K CB 1.178 33.695 32.500 0.028 0.000 1.080 39 K HN 0.417 nan 8.250 nan 0.000 0.441 40 P HA -0.040 nan 4.420 nan 0.000 0.264 40 P C 0.413 177.730 177.300 0.028 0.000 1.193 40 P CA 0.878 64.001 63.100 0.039 0.000 0.763 40 P CB 0.429 32.159 31.700 0.050 0.000 0.810 41 G N 1.312 110.124 108.800 0.021 0.000 2.184 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 41 G C 0.231 175.135 174.900 0.007 0.000 0.975 41 G CA 0.128 45.236 45.100 0.013 0.000 0.642 41 G HN 0.496 nan 8.290 nan 0.000 0.536 42 K N 0.015 120.420 120.400 0.009 0.000 2.280 42 K HA 0.846 5.166 4.320 -0.000 0.000 0.234 42 K C 0.480 177.078 176.600 -0.003 0.000 1.028 42 K CA -0.139 56.151 56.287 0.005 0.000 0.882 42 K CB 1.274 33.782 32.500 0.013 0.000 1.194 42 K HN 0.657 nan 8.250 nan 0.000 0.458 43 A N 1.741 124.558 122.820 -0.005 0.000 2.371 43 A HA 0.436 4.755 4.320 -0.000 0.000 0.257 43 A C -2.159 175.427 177.584 0.003 0.000 1.089 43 A CA -1.049 50.979 52.037 -0.015 0.000 0.794 43 A CB -0.614 18.378 19.000 -0.013 0.000 1.029 43 A HN 0.324 nan 8.150 nan 0.000 0.488 44 P HA 0.159 nan 4.420 nan 0.000 0.266 44 P C -0.715 176.657 177.300 0.120 0.000 1.195 44 P CA 0.349 63.480 63.100 0.052 0.000 0.768 44 P CB 0.378 32.034 31.700 -0.074 0.000 0.838 45 K N 2.100 122.608 120.400 0.180 0.000 2.323 45 K HA 0.382 4.702 4.320 -0.000 0.000 0.259 45 K C -0.654 176.080 176.600 0.223 0.000 0.947 45 K CA -1.099 55.283 56.287 0.159 0.000 0.819 45 K CB 1.498 34.033 32.500 0.058 0.000 1.109 45 K HN 0.287 nan 8.250 nan 0.000 0.429 46 L N 4.600 125.933 121.223 0.183 0.000 2.410 46 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 46 L C 0.120 176.953 176.870 -0.061 0.000 1.144 46 L CA 0.595 55.408 54.840 -0.044 0.000 0.863 46 L CB 0.230 42.251 42.059 -0.064 0.000 1.140 46 L HN 0.754 nan 8.230 nan 0.000 0.463 47 L N 4.981 126.144 121.223 -0.100 0.000 2.435 47 L HA 0.339 4.679 4.340 -0.000 0.000 0.195 47 L C 0.030 176.909 176.870 0.015 0.000 1.072 47 L CA 0.178 54.970 54.840 -0.080 0.000 0.833 47 L CB 0.081 42.061 42.059 -0.132 0.000 1.081 47 L HN 0.428 nan 8.230 nan 0.000 0.485 48 I N -0.947 119.667 120.570 0.074 0.000 2.686 48 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 48 I C -1.092 175.134 176.117 0.181 0.000 1.114 48 I CA -0.930 60.447 61.300 0.129 0.000 1.038 48 I CB 1.571 39.709 38.000 0.231 0.000 1.238 48 I HN 0.210 nan 8.210 nan 0.000 0.420 49 Y N 0.816 121.152 120.300 0.060 0.000 2.644 49 Y HA 0.708 5.258 4.550 -0.000 0.000 0.338 49 Y C 0.350 176.355 175.900 0.176 0.000 1.119 49 Y CA -1.870 56.283 58.100 0.089 0.000 1.060 49 Y CB 0.989 39.441 38.460 -0.013 0.000 1.294 49 Y HN 0.593 nan 8.280 nan 0.000 0.472 50 K N 1.204 121.866 120.400 0.436 0.000 3.096 50 K HA -0.287 4.033 4.320 -0.000 0.000 0.266 50 K C 0.836 177.485 176.600 0.082 0.000 1.043 50 K CA 0.903 57.325 56.287 0.224 0.000 0.758 50 K CB -1.445 31.146 32.500 0.151 0.000 1.260 50 K HN 1.727 nan 8.250 nan 0.000 0.481 51 A N -1.730 121.171 122.820 0.135 0.000 2.617 51 A HA -0.390 3.930 4.320 -0.000 0.000 0.236 51 A C 1.215 178.927 177.584 0.213 0.000 0.514 51 A CA 3.134 55.300 52.037 0.214 0.000 1.126 51 A CB -1.941 17.248 19.000 0.315 0.000 1.393 51 A HN 1.312 nan 8.150 nan 0.000 0.693 52 S N -2.418 113.327 115.700 0.076 0.000 2.787 52 S HA 0.423 4.892 4.470 -0.000 0.000 0.255 52 S C 0.275 174.832 174.600 -0.072 0.000 1.051 52 S CA 0.982 59.199 58.200 0.029 0.000 1.124 52 S CB 0.144 63.358 63.200 0.022 0.000 1.104 52 S HN 0.940 nan 8.310 nan 0.000 0.623 53 T N 3.237 117.663 114.554 -0.214 0.000 2.771 53 T HA 0.420 4.769 4.350 -0.000 0.000 0.291 53 T C -0.386 174.097 174.700 -0.361 0.000 0.954 53 T CA -0.354 61.521 62.100 -0.376 0.000 1.045 53 T CB 1.029 69.446 68.868 -0.752 0.000 0.917 53 T HN 0.341 nan 8.240 nan 0.000 0.484 54 L N 3.922 125.045 121.223 -0.166 0.000 2.313 54 L HA 0.282 4.621 4.340 -0.000 0.000 0.282 54 L C 0.883 177.755 176.870 0.004 0.000 1.092 54 L CA -0.560 54.251 54.840 -0.049 0.000 0.831 54 L CB 0.595 42.658 42.059 0.006 0.000 1.159 54 L HN 0.473 nan 8.230 nan 0.000 0.442 55 K N 2.630 123.093 120.400 0.106 0.000 2.489 55 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 55 K C 0.135 176.801 176.600 0.109 0.000 1.000 55 K CA -0.078 56.333 56.287 0.206 0.000 1.012 55 K CB 0.690 33.294 32.500 0.174 0.000 0.903 55 K HN 0.700 nan 8.250 nan 0.000 0.485 56 T N 0.668 115.287 114.554 0.109 0.000 2.902 56 T HA 0.247 4.597 4.350 -0.000 0.000 0.301 56 T C 1.082 175.815 174.700 0.055 0.000 1.012 56 T CA 0.548 62.690 62.100 0.071 0.000 1.151 56 T CB 0.696 69.603 68.868 0.063 0.000 0.946 56 T HN 0.804 nan 8.240 nan 0.000 0.542 57 G N 2.305 111.134 108.800 0.049 0.000 2.279 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 57 G C 0.096 175.027 174.900 0.052 0.000 1.015 57 G CA -0.179 44.949 45.100 0.046 0.000 0.621 57 G HN 1.178 nan 8.290 nan 0.000 0.506 58 V N 3.412 123.357 119.914 0.050 0.000 2.572 58 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 58 V C -1.242 174.929 176.094 0.129 0.000 1.039 58 V CA -0.998 61.333 62.300 0.053 0.000 1.055 58 V CB 0.900 32.718 31.823 -0.008 0.000 0.969 58 V HN 0.232 nan 8.190 nan 0.000 0.482 59 P HA 0.036 nan 4.420 nan 0.000 0.265 59 P C 0.879 178.314 177.300 0.225 0.000 1.187 59 P CA 0.125 63.361 63.100 0.227 0.000 0.766 59 P CB 0.470 32.346 31.700 0.293 0.000 0.820 60 S N 3.005 118.764 115.700 0.099 0.000 2.507 60 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 60 S C 1.443 176.037 174.600 -0.009 0.000 0.988 60 S CA 0.413 58.643 58.200 0.050 0.000 0.944 60 S CB -0.660 62.550 63.200 0.017 0.000 0.762 60 S HN 0.572 nan 8.310 nan 0.000 0.526 61 R N -0.126 120.326 120.500 -0.081 0.000 2.280 61 R HA 0.161 4.501 4.340 -0.000 0.000 0.207 61 R C -0.455 175.615 176.300 -0.383 0.000 1.043 61 R CA 0.187 56.136 56.100 -0.252 0.000 1.006 61 R CB -0.528 29.564 30.300 -0.347 0.000 0.885 61 R HN 0.419 nan 8.270 nan 0.000 0.467 62 F N 2.256 122.158 119.950 -0.080 0.000 2.420 62 F HA 0.270 4.797 4.527 -0.000 0.000 0.352 62 F C 0.436 176.177 175.800 -0.099 0.000 1.108 62 F CA -0.229 57.707 58.000 -0.106 0.000 1.162 62 F CB 1.532 40.493 39.000 -0.064 0.000 1.118 62 F HN 0.089 nan 8.300 nan 0.000 0.510 63 S N 1.490 117.201 115.700 0.018 0.000 2.579 63 S HA 0.918 5.388 4.470 -0.000 0.000 0.272 63 S C -0.741 173.824 174.600 -0.057 0.000 1.141 63 S CA -0.890 57.305 58.200 -0.010 0.000 0.843 63 S CB 1.735 64.917 63.200 -0.030 0.000 1.122 63 S HN 0.904 nan 8.310 nan 0.000 0.468 64 G N 0.307 109.107 108.800 0.000 0.000 2.563 64 G HA2 0.758 4.718 3.960 -0.000 0.000 0.302 64 G HA3 0.758 4.718 3.960 -0.000 0.000 0.302 64 G C -0.740 174.222 174.900 0.103 0.000 1.301 64 G CA -0.465 44.670 45.100 0.059 0.000 0.965 64 G HN 1.508 nan 8.290 nan 0.000 0.480 65 S N -0.878 114.911 115.700 0.148 0.000 2.720 65 S HA 0.972 5.442 4.470 -0.000 0.000 0.287 65 S C 0.025 174.721 174.600 0.161 0.000 1.168 65 S CA -0.165 58.105 58.200 0.117 0.000 0.832 65 S CB 1.660 64.880 63.200 0.034 0.000 1.166 65 S HN 2.631 nan 8.310 nan 0.000 0.493 66 G N -0.153 108.659 108.800 0.020 0.000 2.497 66 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 66 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 66 G C -0.593 174.113 174.900 -0.324 0.000 1.288 66 G CA -0.120 44.851 45.100 -0.215 0.000 0.899 66 G HN 2.261 nan 8.290 nan 0.000 0.608 67 S N -1.029 114.289 115.700 -0.638 0.000 2.611 67 S HA 1.002 5.472 4.470 -0.000 0.000 0.268 67 S C 1.013 175.317 174.600 -0.494 0.000 1.156 67 S CA 0.675 58.608 58.200 -0.446 0.000 0.817 67 S CB 1.316 64.424 63.200 -0.154 0.000 1.122 67 S HN 3.084 nan 8.310 nan 0.000 0.466 68 G N 1.290 109.994 108.800 -0.160 0.000 3.031 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.289 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.289 68 G C 0.796 175.680 174.900 -0.026 0.000 1.393 68 G CA 1.326 46.369 45.100 -0.094 0.000 1.010 68 G HN 2.282 nan 8.290 nan 0.000 0.579 69 T N -1.562 112.919 114.554 -0.122 0.000 3.058 69 T HA 0.568 4.918 4.350 -0.000 0.000 0.278 69 T C 0.261 174.941 174.700 -0.033 0.000 0.974 69 T CA 1.221 63.332 62.100 0.019 0.000 0.893 69 T CB 1.018 69.891 68.868 0.008 0.000 1.138 69 T HN 0.826 nan 8.240 nan 0.000 0.529 70 E N 0.164 120.130 120.200 -0.390 0.000 2.246 70 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 70 E C -1.829 174.415 176.600 -0.593 0.000 0.880 70 E CA -0.930 55.312 56.400 -0.264 0.000 0.762 70 E CB 1.325 30.939 29.700 -0.145 0.000 1.180 70 E HN 0.272 nan 8.360 nan 0.000 0.416 71 F N 1.164 121.188 119.950 0.124 0.000 2.588 71 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 71 F C -0.262 175.731 175.800 0.322 0.000 1.082 71 F CA -0.653 57.476 58.000 0.215 0.000 0.929 71 F CB 2.778 41.919 39.000 0.235 0.000 1.254 71 F HN 0.178 nan 8.300 nan 0.000 0.455 72 T N 3.582 118.414 114.554 0.464 0.000 2.928 72 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 72 T C -1.347 173.347 174.700 -0.010 0.000 1.000 72 T CA -0.510 61.717 62.100 0.212 0.000 0.989 72 T CB 1.453 70.362 68.868 0.068 0.000 1.005 72 T HN 0.472 nan 8.240 nan 0.000 0.442 73 L N 3.912 124.851 121.223 -0.473 0.000 2.282 73 L HA 0.725 5.065 4.340 -0.000 0.000 0.288 73 L C -0.089 176.502 176.870 -0.464 0.000 1.033 73 L CA -0.268 54.068 54.840 -0.840 0.000 0.807 73 L CB 1.392 42.422 42.059 -1.715 0.000 1.209 73 L HN 0.779 nan 8.230 nan 0.000 0.423 74 T N 3.776 118.133 114.554 -0.329 0.000 2.861 74 T HA 0.586 4.935 4.350 -0.000 0.000 0.287 74 T C -0.649 173.876 174.700 -0.293 0.000 1.003 74 T CA -0.440 61.498 62.100 -0.270 0.000 0.977 74 T CB 1.260 70.019 68.868 -0.181 0.000 0.996 74 T HN 0.259 nan 8.240 nan 0.000 0.448 75 I N 3.682 124.042 120.570 -0.351 0.000 2.355 75 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 75 I C 0.455 176.360 176.117 -0.354 0.000 0.999 75 I CA -0.949 60.071 61.300 -0.467 0.000 1.163 75 I CB 0.771 38.416 38.000 -0.592 0.000 1.316 75 I HN 0.919 nan 8.210 nan 0.000 0.454 76 S N 3.927 119.431 115.700 -0.326 0.000 2.592 76 S HA 0.630 5.099 4.470 -0.000 0.000 0.305 76 S C 0.852 175.315 174.600 -0.230 0.000 1.118 76 S CA -0.053 58.008 58.200 -0.232 0.000 1.075 76 S CB 0.448 63.543 63.200 -0.175 0.000 1.107 76 S HN 1.587 nan 8.310 nan 0.000 0.503 77 G N 2.298 110.966 108.800 -0.219 0.000 2.919 77 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.225 77 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.225 77 G C -0.462 174.297 174.900 -0.234 0.000 1.117 77 G CA -1.083 43.903 45.100 -0.191 0.000 1.033 77 G HN 0.548 nan 8.290 nan 0.000 0.532 78 L N 0.532 121.599 121.223 -0.260 0.000 2.615 78 L HA 0.239 4.578 4.340 -0.000 0.000 0.284 78 L C 0.958 177.668 176.870 -0.266 0.000 1.237 78 L CA 1.113 55.763 54.840 -0.318 0.000 0.905 78 L CB 0.338 42.187 42.059 -0.350 0.000 1.149 78 L HN 0.626 nan 8.230 nan 0.000 0.499 79 Q N 3.074 122.734 119.800 -0.232 0.000 2.359 79 Q HA 0.262 4.602 4.340 -0.000 0.000 0.275 79 Q C 0.810 176.804 176.000 -0.010 0.000 1.082 79 Q CA -0.739 54.985 55.803 -0.131 0.000 0.849 79 Q CB 1.097 29.815 28.738 -0.033 0.000 1.377 79 Q HN 0.510 nan 8.270 nan 0.000 0.452 80 F N 0.726 120.794 119.950 0.197 0.000 2.115 80 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 80 F C 1.826 177.810 175.800 0.306 0.000 1.092 80 F CA 1.741 59.936 58.000 0.324 0.000 1.245 80 F CB 0.075 39.184 39.000 0.183 0.000 0.995 80 F HN 0.728 nan 8.300 nan 0.000 0.481 81 D N -0.149 120.471 120.400 0.366 0.000 2.351 81 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 81 D C 1.267 177.713 176.300 0.244 0.000 0.968 81 D CA 1.100 55.258 54.000 0.264 0.000 0.899 81 D CB -0.171 40.749 40.800 0.201 0.000 0.907 81 D HN 0.190 nan 8.370 nan 0.000 0.514 82 D N -0.939 119.571 120.400 0.184 0.000 2.350 82 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 82 D C -0.108 176.256 176.300 0.108 0.000 1.031 82 D CA 0.034 54.130 54.000 0.161 0.000 0.861 82 D CB -0.116 40.671 40.800 -0.021 0.000 0.926 82 D HN 0.252 nan 8.370 nan 0.000 0.520 83 F N 1.357 121.447 119.950 0.233 0.000 2.506 83 F HA 0.418 4.945 4.527 -0.000 0.000 0.371 83 F C 0.970 176.867 175.800 0.163 0.000 1.078 83 F CA -0.108 58.021 58.000 0.215 0.000 1.195 83 F CB 0.636 39.751 39.000 0.191 0.000 1.099 83 F HN -0.138 nan 8.300 nan 0.000 0.548 84 A N 1.826 124.810 122.820 0.273 0.000 2.415 84 A HA 0.593 4.913 4.320 -0.000 0.000 0.294 84 A C -1.031 176.518 177.584 -0.058 0.000 1.019 84 A CA -0.957 51.101 52.037 0.035 0.000 0.603 84 A CB 0.354 19.259 19.000 -0.160 0.000 1.382 84 A HN 0.369 nan 8.150 nan 0.000 0.483 85 T N 1.007 115.431 114.554 -0.217 0.000 2.829 85 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 85 T C -1.341 173.027 174.700 -0.553 0.000 0.990 85 T CA 0.403 62.349 62.100 -0.255 0.000 1.028 85 T CB 0.204 68.938 68.868 -0.224 0.000 0.951 85 T HN 0.353 nan 8.240 nan 0.000 0.460 86 Y N 1.597 121.827 120.300 -0.117 0.000 2.377 86 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 86 Y C 0.401 176.322 175.900 0.034 0.000 1.011 86 Y CA -0.859 57.258 58.100 0.028 0.000 1.093 86 Y CB 1.301 39.849 38.460 0.145 0.000 1.201 86 Y HN 0.707 nan 8.280 nan 0.000 0.455 87 H N 0.863 120.256 119.070 0.539 0.000 2.589 87 H HA 0.545 5.101 4.556 -0.000 0.000 0.351 87 H C -0.702 174.901 175.328 0.458 0.000 1.074 87 H CA -1.080 55.237 56.048 0.447 0.000 1.203 87 H CB 1.135 31.110 29.762 0.354 0.000 1.558 87 H HN 0.882 nan 8.280 nan 0.000 0.522 88 c N 2.244 121.004 118.600 0.267 0.000 2.351 88 c HA 0.698 5.268 4.570 -0.000 0.000 0.359 88 c C -0.278 173.803 174.090 -0.015 0.000 1.193 88 c CA -0.595 55.562 56.329 -0.287 0.000 2.270 88 c CB 0.985 42.949 42.510 -0.911 0.000 2.369 88 c HN 0.893 nan 8.230 nan 0.000 0.553 89 Q N 0.994 120.698 119.800 -0.160 0.000 2.280 89 Q HA 0.251 4.591 4.340 -0.000 0.000 0.259 89 Q C -1.507 174.410 176.000 -0.138 0.000 0.964 89 Q CA -0.162 55.510 55.803 -0.218 0.000 0.844 89 Q CB 1.214 29.821 28.738 -0.219 0.000 1.334 89 Q HN 1.066 nan 8.270 nan 0.000 0.423 90 H N 5.054 123.971 119.070 -0.255 0.000 2.620 90 H HA 0.273 4.829 4.556 -0.000 0.000 0.313 90 H C -1.560 173.678 175.328 -0.150 0.000 1.075 90 H CA -0.214 55.701 56.048 -0.222 0.000 1.397 90 H CB 0.424 30.067 29.762 -0.198 0.000 1.446 90 H HN 0.629 nan 8.280 nan 0.000 0.493 91 Y N 3.107 123.032 120.300 -0.625 0.000 2.341 91 Y HA 0.711 5.261 4.550 -0.000 0.000 0.338 91 Y C -0.932 174.558 175.900 -0.683 0.000 0.965 91 Y CA -0.911 56.848 58.100 -0.567 0.000 1.108 91 Y CB 0.922 39.205 38.460 -0.295 0.000 1.180 91 Y HN 0.650 nan 8.280 nan 0.000 0.458 92 A N 2.653 125.157 122.820 -0.527 0.000 2.616 92 A HA 0.742 5.062 4.320 -0.000 0.000 0.253 92 A C 1.397 178.768 177.584 -0.355 0.000 1.239 92 A CA -0.453 51.309 52.037 -0.458 0.000 0.914 92 A CB 0.199 19.030 19.000 -0.282 0.000 1.454 92 A HN 1.053 nan 8.150 nan 0.000 0.460 93 G N -1.713 106.869 108.800 -0.364 0.000 2.421 93 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 93 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 93 G C 0.986 175.473 174.900 -0.688 0.000 1.171 93 G CA 1.816 46.584 45.100 -0.554 0.000 0.775 93 G HN 0.643 nan 8.290 nan 0.000 0.543 94 Y N 0.315 120.554 120.300 -0.101 0.000 2.581 94 Y HA 0.281 4.831 4.550 -0.000 0.000 0.271 94 Y C 1.713 177.568 175.900 -0.074 0.000 1.100 94 Y CA 0.211 58.266 58.100 -0.075 0.000 1.281 94 Y CB 0.481 38.908 38.460 -0.055 0.000 1.237 94 Y HN 0.273 nan 8.280 nan 0.000 0.514 95 S N 0.093 115.814 115.700 0.035 0.000 2.715 95 S HA 0.916 5.386 4.470 -0.000 0.000 0.307 95 S C -0.584 173.952 174.600 -0.106 0.000 1.119 95 S CA -0.503 57.690 58.200 -0.011 0.000 0.937 95 S CB 2.182 65.392 63.200 0.018 0.000 1.150 95 S HN 0.163 nan 8.310 nan 0.000 0.521 96 A N 0.578 123.332 122.820 -0.110 0.000 2.515 96 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 96 A C -0.347 177.127 177.584 -0.184 0.000 1.094 96 A CA -0.610 51.291 52.037 -0.227 0.000 0.718 96 A CB 1.465 20.281 19.000 -0.305 0.000 1.307 96 A HN 1.584 nan 8.150 nan 0.000 0.408 97 T N -1.402 113.002 114.554 -0.251 0.000 2.909 97 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 97 T C -0.969 173.588 174.700 -0.239 0.000 1.073 97 T CA -0.420 61.609 62.100 -0.117 0.000 0.999 97 T CB 0.890 69.770 68.868 0.021 0.000 1.098 97 T HN 0.385 nan 8.240 nan 0.000 0.477 98 F N 0.461 120.418 119.950 0.011 0.000 2.538 98 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 98 F C 1.287 177.110 175.800 0.038 0.000 1.066 98 F CA -0.585 57.422 58.000 0.011 0.000 0.946 98 F CB 1.763 40.740 39.000 -0.037 0.000 1.199 98 F HN 1.021 nan 8.300 nan 0.000 0.473 99 G N 0.360 109.317 108.800 0.262 0.000 2.631 99 G HA2 0.183 4.143 3.960 -0.000 0.000 0.271 99 G HA3 0.183 4.143 3.960 -0.000 0.000 0.271 99 G C 0.467 175.508 174.900 0.236 0.000 1.302 99 G CA -0.363 44.863 45.100 0.211 0.000 1.002 99 G HN 0.657 nan 8.290 nan 0.000 0.519 100 Q N -0.391 119.526 119.800 0.196 0.000 2.451 100 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 100 Q C 0.826 176.957 176.000 0.218 0.000 0.947 100 Q CA 0.950 56.857 55.803 0.173 0.000 0.937 100 Q CB -0.265 28.547 28.738 0.124 0.000 1.025 100 Q HN 1.827 nan 8.270 nan 0.000 0.511 101 G N 0.382 109.349 108.800 0.278 0.000 2.719 101 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 101 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 101 G C -0.926 174.057 174.900 0.138 0.000 1.201 101 G CA -0.230 44.991 45.100 0.201 0.000 0.768 101 G HN 0.188 nan 8.290 nan 0.000 0.629 102 T N 1.985 116.612 114.554 0.122 0.000 2.833 102 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 102 T C 0.495 175.286 174.700 0.151 0.000 1.015 102 T CA -0.584 61.612 62.100 0.160 0.000 0.963 102 T CB 1.222 70.221 68.868 0.219 0.000 0.955 102 T HN 0.696 nan 8.240 nan 0.000 0.449 103 R N 2.677 123.254 120.500 0.128 0.000 2.298 103 R HA 0.498 4.837 4.340 -0.000 0.000 0.310 103 R C -0.814 175.612 176.300 0.209 0.000 1.068 103 R CA -0.282 55.907 56.100 0.148 0.000 0.957 103 R CB 0.428 30.798 30.300 0.117 0.000 1.003 103 R HN 0.379 nan 8.270 nan 0.000 0.454 104 V N 5.681 125.764 119.914 0.282 0.000 2.347 104 V HA 0.231 4.351 4.120 -0.000 0.000 0.280 104 V C -0.136 176.254 176.094 0.494 0.000 1.021 104 V CA -0.418 62.077 62.300 0.324 0.000 0.847 104 V CB 1.190 33.180 31.823 0.277 0.000 0.990 104 V HN 0.861 nan 8.190 nan 0.000 0.444 105 E N 3.859 124.358 120.200 0.498 0.000 2.359 105 E HA 0.655 5.005 4.350 -0.000 0.000 0.266 105 E C -1.041 175.757 176.600 0.330 0.000 0.920 105 E CA -0.950 55.718 56.400 0.446 0.000 0.788 105 E CB 2.094 32.019 29.700 0.374 0.000 1.279 105 E HN 0.263 nan 8.360 nan 0.000 0.438 106 I N 1.713 122.178 120.570 -0.177 0.000 2.533 106 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 106 I C 0.634 176.743 176.117 -0.012 0.000 1.109 106 I CA -0.400 60.708 61.300 -0.320 0.000 1.412 106 I CB -0.304 37.389 38.000 -0.513 0.000 1.396 106 I HN 0.637 nan 8.210 nan 0.000 0.543 107 K N 6.629 127.059 120.400 0.050 0.000 2.326 107 K HA 0.495 4.815 4.320 -0.000 0.000 0.275 107 K C 0.090 176.591 176.600 -0.164 0.000 1.018 107 K CA -0.178 56.138 56.287 0.049 0.000 0.962 107 K CB 0.624 33.186 32.500 0.104 0.000 0.953 107 K HN 0.878 nan 8.250 nan 0.000 0.475 108 R N 0.099 120.377 120.500 -0.369 0.000 2.762 108 R HA 0.348 4.688 4.340 -0.000 0.000 0.271 108 R C -1.159 174.969 176.300 -0.285 0.000 1.038 108 R CA -0.757 55.106 56.100 -0.395 0.000 0.906 108 R CB -0.223 29.749 30.300 -0.545 0.000 1.259 108 R HN 0.623 nan 8.270 nan 0.000 0.457 109 T N -0.916 113.548 114.554 -0.150 0.000 2.900 109 T HA 0.286 4.636 4.350 -0.000 0.000 0.307 109 T C 0.591 175.357 174.700 0.109 0.000 1.065 109 T CA -0.794 61.306 62.100 -0.000 0.000 1.105 109 T CB 0.696 69.571 68.868 0.011 0.000 0.979 109 T HN 0.369 nan 8.240 nan 0.000 0.544 110 V N 2.005 122.065 119.914 0.243 0.000 2.644 110 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 110 V C 0.783 177.030 176.094 0.255 0.000 1.053 110 V CA 0.359 62.864 62.300 0.341 0.000 1.186 110 V CB -0.523 31.454 31.823 0.257 0.000 0.895 110 V HN 1.231 nan 8.190 nan 0.000 0.490 111 A N 5.031 128.037 122.820 0.310 0.000 2.353 111 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 111 A C 0.080 177.731 177.584 0.110 0.000 1.089 111 A CA -0.190 51.959 52.037 0.187 0.000 0.736 111 A CB 1.206 20.299 19.000 0.154 0.000 1.195 111 A HN 1.337 nan 8.150 nan 0.000 0.447 112 A N 4.386 127.232 122.820 0.044 0.000 2.462 112 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 112 A C -2.118 175.412 177.584 -0.090 0.000 1.076 112 A CA -0.998 50.985 52.037 -0.091 0.000 0.773 112 A CB -0.408 18.586 19.000 -0.010 0.000 1.010 112 A HN 0.614 nan 8.150 nan 0.000 0.493 113 P HA 0.177 nan 4.420 nan 0.000 0.271 113 P C -0.583 176.689 177.300 -0.048 0.000 1.218 113 P CA -0.096 62.975 63.100 -0.049 0.000 0.780 113 P CB 0.839 32.379 31.700 -0.266 0.000 0.901 114 S N 0.915 116.631 115.700 0.027 0.000 2.480 114 S HA 0.400 4.870 4.470 -0.000 0.000 0.286 114 S C 0.101 174.607 174.600 -0.157 0.000 1.180 114 S CA -0.625 57.525 58.200 -0.083 0.000 1.075 114 S CB 0.791 64.010 63.200 0.032 0.000 0.996 114 S HN 0.213 nan 8.310 nan 0.000 0.487 115 V N 3.955 123.602 119.914 -0.444 0.000 2.513 115 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 115 V C -0.977 174.699 176.094 -0.698 0.000 1.035 115 V CA -0.613 61.479 62.300 -0.347 0.000 0.889 115 V CB 0.893 32.565 31.823 -0.251 0.000 0.988 115 V HN 0.817 nan 8.190 nan 0.000 0.440 116 F N 3.009 122.902 119.950 -0.096 0.000 2.591 116 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 116 F C -0.286 175.333 175.800 -0.301 0.000 1.098 116 F CA -0.772 57.086 58.000 -0.236 0.000 0.937 116 F CB 2.136 40.956 39.000 -0.299 0.000 1.250 116 F HN 0.362 nan 8.300 nan 0.000 0.447 117 I N 3.026 123.477 120.570 -0.198 0.000 2.530 117 I HA 0.700 4.870 4.170 -0.000 0.000 0.297 117 I C -1.564 174.378 176.117 -0.290 0.000 1.011 117 I CA -0.991 60.278 61.300 -0.051 0.000 1.107 117 I CB 1.393 39.515 38.000 0.204 0.000 1.285 117 I HN 0.513 nan 8.210 nan 0.000 0.436 118 F N 7.671 127.748 119.950 0.212 0.000 2.507 118 F HA 0.637 5.164 4.527 -0.000 0.000 0.328 118 F C -2.119 173.625 175.800 -0.094 0.000 1.136 118 F CA -2.350 55.663 58.000 0.020 0.000 0.930 118 F CB 1.794 40.810 39.000 0.026 0.000 1.166 118 F HN 0.358 nan 8.300 nan 0.000 0.436 119 P HA 0.130 nan 4.420 nan 0.000 0.272 119 P C -2.564 174.636 177.300 -0.166 0.000 1.240 119 P CA -1.165 61.659 63.100 -0.459 0.000 0.791 119 P CB -0.017 31.187 31.700 -0.826 0.000 0.978 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C 0.128 177.334 177.300 -0.158 0.000 1.215 120 P CA 0.109 63.079 63.100 -0.218 0.000 0.780 120 P CB 0.279 31.739 31.700 -0.400 0.000 0.898 121 S N 0.787 116.416 115.700 -0.119 0.000 2.593 121 S HA 0.073 4.543 4.470 -0.000 0.000 0.269 121 S C 0.848 175.405 174.600 -0.072 0.000 1.334 121 S CA -0.323 57.827 58.200 -0.083 0.000 1.015 121 S CB 0.252 63.409 63.200 -0.070 0.000 0.912 121 S HN 0.339 nan 8.310 nan 0.000 0.541 122 D N 0.791 121.166 120.400 -0.041 0.000 2.144 122 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 122 D C 1.713 177.997 176.300 -0.027 0.000 0.984 122 D CA 1.370 55.358 54.000 -0.021 0.000 0.834 122 D CB -0.333 40.465 40.800 -0.004 0.000 0.955 122 D HN 0.836 nan 8.370 nan 0.000 0.465 123 E N 0.496 120.676 120.200 -0.033 0.000 2.058 123 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 123 E C 2.007 178.583 176.600 -0.041 0.000 0.997 123 E CA 0.981 57.362 56.400 -0.032 0.000 0.801 123 E CB 0.055 29.735 29.700 -0.034 0.000 0.746 123 E HN 0.304 nan 8.360 nan 0.000 0.450 124 Q N 0.220 119.985 119.800 -0.058 0.000 2.046 124 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 124 Q C 2.409 178.366 176.000 -0.071 0.000 0.975 124 Q CA 1.058 56.820 55.803 -0.069 0.000 0.836 124 Q CB -0.111 28.573 28.738 -0.091 0.000 0.896 124 Q HN 0.252 nan 8.270 nan 0.000 0.428 125 L N 1.657 122.830 121.223 -0.083 0.000 2.013 125 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 125 L C 2.366 179.223 176.870 -0.021 0.000 1.073 125 L CA 2.003 56.804 54.840 -0.066 0.000 0.753 125 L CB -0.576 41.455 42.059 -0.047 0.000 0.890 125 L HN 0.178 nan 8.230 nan 0.000 0.432 126 K N -0.889 119.503 120.400 -0.014 0.000 2.074 126 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 126 K C 2.049 178.644 176.600 -0.009 0.000 1.048 126 K CA 1.701 57.985 56.287 -0.005 0.000 0.926 126 K CB -0.214 32.283 32.500 -0.005 0.000 0.713 126 K HN 0.591 nan 8.250 nan 0.000 0.444 127 S N -1.322 114.367 115.700 -0.018 0.000 2.603 127 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 127 S C 1.153 175.743 174.600 -0.016 0.000 0.972 127 S CA 0.847 59.037 58.200 -0.018 0.000 0.935 127 S CB 0.278 63.464 63.200 -0.023 0.000 0.769 127 S HN 0.518 nan 8.310 nan 0.000 0.536 128 G N -0.712 108.078 108.800 -0.016 0.000 2.184 128 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.206 128 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.206 128 G C 0.054 174.944 174.900 -0.016 0.000 0.995 128 G CA -0.042 45.053 45.100 -0.008 0.000 0.651 128 G HN 0.677 nan 8.290 nan 0.000 0.511 129 T N 0.105 114.634 114.554 -0.041 0.000 2.906 129 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 129 T C -0.372 174.251 174.700 -0.128 0.000 1.061 129 T CA 0.290 62.352 62.100 -0.064 0.000 1.000 129 T CB 2.102 70.935 68.868 -0.059 0.000 1.103 129 T HN 1.480 nan 8.240 nan 0.000 0.486 130 A N 1.839 124.555 122.820 -0.174 0.000 2.340 130 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 130 A C -0.242 177.181 177.584 -0.268 0.000 1.195 130 A CA -0.724 51.107 52.037 -0.343 0.000 0.769 130 A CB 0.722 19.337 19.000 -0.641 0.000 1.163 130 A HN 0.654 nan 8.150 nan 0.000 0.472 131 S N 1.404 116.970 115.700 -0.222 0.000 2.429 131 S HA 0.525 4.995 4.470 -0.000 0.000 0.302 131 S C -0.120 174.394 174.600 -0.143 0.000 1.115 131 S CA -0.531 57.572 58.200 -0.161 0.000 1.095 131 S CB 1.240 64.381 63.200 -0.098 0.000 0.987 131 S HN 0.575 nan 8.310 nan 0.000 0.474 132 V N 3.886 123.714 119.914 -0.144 0.000 2.398 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 132 V C -0.192 176.000 176.094 0.164 0.000 1.026 132 V CA -0.714 61.584 62.300 -0.004 0.000 0.868 132 V CB 1.393 33.169 31.823 -0.078 0.000 0.982 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 3.961 124.114 119.914 0.398 0.000 2.459 133 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 133 V C -0.178 176.309 176.094 0.655 0.000 1.029 133 V CA -0.461 62.139 62.300 0.499 0.000 0.874 133 V CB 1.783 33.814 31.823 0.346 0.000 0.985 133 V HN 1.029 nan 8.190 nan 0.000 0.438 134 c N 7.105 126.055 118.600 0.582 0.000 2.322 134 c HA 0.650 5.220 4.570 -0.000 0.000 0.324 134 c C -0.411 173.847 174.090 0.280 0.000 1.284 134 c CA -0.593 55.916 56.329 0.300 0.000 1.606 134 c CB 0.025 42.497 42.510 -0.063 0.000 2.251 134 c HN 0.928 nan 8.230 nan 0.000 0.502 135 L N 6.491 127.897 121.223 0.305 0.000 2.296 135 L HA 0.610 4.949 4.340 -0.000 0.000 0.286 135 L C -1.354 175.679 176.870 0.272 0.000 1.023 135 L CA -0.575 54.468 54.840 0.339 0.000 0.812 135 L CB 1.418 43.764 42.059 0.478 0.000 1.223 135 L HN 0.633 nan 8.230 nan 0.000 0.421 136 L N 5.238 126.599 121.223 0.231 0.000 2.277 136 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 136 L C -0.239 176.866 176.870 0.391 0.000 1.028 136 L CA -0.032 54.919 54.840 0.184 0.000 0.835 136 L CB 1.007 43.052 42.059 -0.024 0.000 1.215 136 L HN 0.496 nan 8.230 nan 0.000 0.425 137 N N 2.904 121.828 118.700 0.373 0.000 2.399 137 N HA 0.371 5.111 4.740 -0.000 0.000 0.295 137 N C -0.669 175.032 175.510 0.320 0.000 1.048 137 N CA -0.295 52.965 53.050 0.350 0.000 0.886 137 N CB 0.823 39.513 38.487 0.339 0.000 1.185 137 N HN 0.383 nan 8.380 nan 0.000 0.487 138 N N 1.741 120.567 118.700 0.210 0.000 2.608 138 N HA -0.225 4.515 4.740 -0.000 0.000 0.273 138 N C -1.337 174.272 175.510 0.166 0.000 1.133 138 N CA 0.916 54.028 53.050 0.103 0.000 0.726 138 N CB -1.533 37.002 38.487 0.080 0.000 0.890 138 N HN 0.469 nan 8.380 nan 0.000 0.548 139 F N -1.157 118.857 119.950 0.107 0.000 2.598 139 F HA 0.857 5.384 4.527 -0.000 0.000 0.327 139 F C -0.502 175.487 175.800 0.315 0.000 1.057 139 F CA -1.444 56.594 58.000 0.063 0.000 0.957 139 F CB 1.479 40.367 39.000 -0.186 0.000 1.278 139 F HN 0.075 nan 8.300 nan 0.000 0.484 140 Y N 1.739 122.237 120.300 0.330 0.000 2.424 140 Y HA 0.497 5.047 4.550 -0.000 0.000 0.323 140 Y C -3.034 173.154 175.900 0.480 0.000 1.174 140 Y CA -2.107 56.220 58.100 0.378 0.000 1.060 140 Y CB 2.191 40.777 38.460 0.209 0.000 1.314 140 Y HN 0.519 nan 8.280 nan 0.000 0.439 141 P HA 0.212 nan 4.420 nan 0.000 0.286 141 P C 0.225 177.556 177.300 0.053 0.000 1.293 141 P CA -0.064 62.770 63.100 -0.442 0.000 0.770 141 P CB 0.974 32.386 31.700 -0.479 0.000 1.206 142 R N -0.254 120.051 120.500 -0.326 0.000 2.152 142 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 142 R C 0.546 176.922 176.300 0.125 0.000 1.117 142 R CA 0.907 56.752 56.100 -0.426 0.000 0.981 142 R CB -0.091 29.655 30.300 -0.924 0.000 0.870 142 R HN 0.531 nan 8.270 nan 0.000 0.451 143 E N 0.830 121.048 120.200 0.029 0.000 2.257 143 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 143 E C -0.952 175.667 176.600 0.032 0.000 1.049 143 E CA 0.003 56.410 56.400 0.011 0.000 0.876 143 E CB 1.484 31.143 29.700 -0.067 0.000 1.035 143 E HN 0.244 nan 8.360 nan 0.000 0.419 144 A N 3.210 126.034 122.820 0.007 0.000 2.587 144 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 144 A C -1.042 176.496 177.584 -0.077 0.000 1.087 144 A CA -0.923 51.067 52.037 -0.078 0.000 0.692 144 A CB 2.004 20.814 19.000 -0.318 0.000 1.291 144 A HN 0.482 nan 8.150 nan 0.000 0.407 145 K N 1.277 121.623 120.400 -0.090 0.000 2.426 145 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 145 K C -1.778 174.763 176.600 -0.099 0.000 0.936 145 K CA -0.361 55.884 56.287 -0.070 0.000 0.801 145 K CB 1.799 34.267 32.500 -0.054 0.000 1.139 145 K HN 0.509 nan 8.250 nan 0.000 0.424 146 V N 4.391 124.250 119.914 -0.091 0.000 2.448 146 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 146 V C -0.409 175.605 176.094 -0.134 0.000 1.025 146 V CA -0.842 61.366 62.300 -0.153 0.000 0.859 146 V CB 1.516 33.248 31.823 -0.153 0.000 0.988 146 V HN 0.751 nan 8.190 nan 0.000 0.431 147 Q N 2.545 122.230 119.800 -0.191 0.000 2.348 147 Q HA 0.506 4.845 4.340 -0.000 0.000 0.271 147 Q C -1.637 174.230 176.000 -0.221 0.000 1.067 147 Q CA -0.596 55.138 55.803 -0.115 0.000 0.839 147 Q CB 3.073 31.778 28.738 -0.056 0.000 1.354 147 Q HN 0.723 nan 8.270 nan 0.000 0.447 148 W N 1.274 122.578 121.300 0.006 0.000 2.573 148 W HA 0.443 5.103 4.660 -0.000 0.000 0.326 148 W C -0.237 176.266 176.519 -0.026 0.000 1.049 148 W CA -0.460 56.891 57.345 0.010 0.000 1.220 148 W CB 1.481 30.966 29.460 0.042 0.000 1.373 148 W HN 0.224 nan 8.180 nan 0.000 0.507 149 K N 2.171 122.700 120.400 0.215 0.000 2.397 149 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 149 K C -1.404 175.175 176.600 -0.035 0.000 0.932 149 K CA -0.964 55.353 56.287 0.050 0.000 0.795 149 K CB 2.488 34.977 32.500 -0.019 0.000 1.159 149 K HN 0.153 nan 8.250 nan 0.000 0.424 150 V N 3.043 122.847 119.914 -0.183 0.000 2.443 150 V HA 0.112 4.232 4.120 -0.000 0.000 0.293 150 V C -0.520 175.300 176.094 -0.457 0.000 1.021 150 V CA -0.706 61.318 62.300 -0.460 0.000 0.848 150 V CB 1.412 32.914 31.823 -0.535 0.000 0.998 150 V HN 0.864 nan 8.190 nan 0.000 0.424 151 D N 3.978 124.129 120.400 -0.415 0.000 2.737 151 D HA -0.259 4.381 4.640 -0.000 0.000 0.233 151 D C 1.133 177.332 176.300 -0.168 0.000 1.155 151 D CA 1.526 55.379 54.000 -0.245 0.000 0.667 151 D CB -0.987 39.703 40.800 -0.184 0.000 1.060 151 D HN 0.992 nan 8.370 nan 0.000 0.427 152 N N -2.580 116.030 118.700 -0.151 0.000 2.936 152 N HA -0.294 4.445 4.740 -0.000 0.000 0.236 152 N C -0.164 175.292 175.510 -0.090 0.000 0.930 152 N CA 0.883 53.873 53.050 -0.100 0.000 0.966 152 N CB -0.752 37.690 38.487 -0.075 0.000 1.090 152 N HN 0.429 nan 8.380 nan 0.000 0.592 153 A N 1.348 124.094 122.820 -0.123 0.000 2.302 153 A HA 0.477 4.797 4.320 -0.000 0.000 0.295 153 A C 0.268 177.812 177.584 -0.066 0.000 1.235 153 A CA -0.347 51.631 52.037 -0.099 0.000 0.876 153 A CB 0.674 19.591 19.000 -0.139 0.000 1.133 153 A HN 0.348 nan 8.150 nan 0.000 0.533 154 L N 3.071 124.275 121.223 -0.031 0.000 2.534 154 L HA 0.088 4.427 4.340 -0.000 0.000 0.271 154 L C 0.264 177.144 176.870 0.017 0.000 1.178 154 L CA 0.740 55.583 54.840 0.003 0.000 0.907 154 L CB 0.228 42.289 42.059 0.003 0.000 1.164 154 L HN 0.680 nan 8.230 nan 0.000 0.482 155 Q N 3.508 123.344 119.800 0.061 0.000 2.260 155 Q HA 0.519 4.859 4.340 -0.000 0.000 0.242 155 Q C -0.355 175.689 176.000 0.073 0.000 0.932 155 Q CA -0.167 55.675 55.803 0.064 0.000 0.891 155 Q CB 1.593 30.392 28.738 0.101 0.000 1.222 155 Q HN 0.800 nan 8.270 nan 0.000 0.453 156 S N -1.801 113.929 115.700 0.051 0.000 2.540 156 S HA 0.657 5.127 4.470 -0.000 0.000 0.275 156 S C 0.425 175.049 174.600 0.040 0.000 1.123 156 S CA 0.002 58.234 58.200 0.053 0.000 0.907 156 S CB 1.782 65.007 63.200 0.041 0.000 1.081 156 S HN 0.945 nan 8.310 nan 0.000 0.476 157 G N 2.487 111.314 108.800 0.045 0.000 2.179 157 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.260 157 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.260 157 G C 0.147 175.060 174.900 0.021 0.000 0.977 157 G CA 0.433 45.553 45.100 0.032 0.000 0.641 157 G HN 1.428 nan 8.290 nan 0.000 0.533 158 N N 0.046 118.754 118.700 0.014 0.000 2.235 158 N HA 0.363 5.103 4.740 -0.000 0.000 0.231 158 N C 0.328 175.808 175.510 -0.050 0.000 1.177 158 N CA 0.605 53.644 53.050 -0.019 0.000 0.874 158 N CB 0.314 38.782 38.487 -0.033 0.000 1.097 158 N HN 0.890 nan 8.380 nan 0.000 0.518 159 S N -1.001 114.702 115.700 0.004 0.000 2.632 159 S HA 0.648 5.118 4.470 -0.000 0.000 0.289 159 S C -0.977 173.672 174.600 0.081 0.000 1.115 159 S CA -0.759 57.460 58.200 0.032 0.000 0.889 159 S CB 2.444 65.726 63.200 0.136 0.000 1.116 159 S HN 0.104 nan 8.310 nan 0.000 0.486 160 Q N 0.077 119.940 119.800 0.105 0.000 2.340 160 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 160 Q C -1.574 174.504 176.000 0.131 0.000 1.048 160 Q CA -0.487 55.374 55.803 0.097 0.000 0.832 160 Q CB 2.900 31.675 28.738 0.062 0.000 1.373 160 Q HN 0.779 nan 8.270 nan 0.000 0.409 161 E N 0.581 120.852 120.200 0.117 0.000 2.227 161 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 161 E C -1.340 175.324 176.600 0.107 0.000 0.907 161 E CA -0.450 56.026 56.400 0.128 0.000 0.786 161 E CB 2.303 32.075 29.700 0.120 0.000 1.191 161 E HN 0.316 nan 8.360 nan 0.000 0.411 162 S N 1.411 117.182 115.700 0.118 0.000 2.548 162 S HA 0.587 5.057 4.470 -0.000 0.000 0.276 162 S C -1.509 173.168 174.600 0.128 0.000 1.129 162 S CA -0.606 57.657 58.200 0.105 0.000 0.931 162 S CB 1.196 64.450 63.200 0.090 0.000 1.068 162 S HN 0.225 nan 8.310 nan 0.000 0.480 163 V N 2.838 122.823 119.914 0.119 0.000 2.789 163 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 163 V C 0.463 176.633 176.094 0.125 0.000 1.073 163 V CA -0.796 61.590 62.300 0.144 0.000 0.921 163 V CB 1.904 33.811 31.823 0.139 0.000 1.009 163 V HN 0.846 nan 8.190 nan 0.000 0.426 164 T N 2.418 117.056 114.554 0.139 0.000 2.899 164 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 164 T C 0.083 174.879 174.700 0.159 0.000 1.004 164 T CA -0.254 61.911 62.100 0.109 0.000 1.043 164 T CB 0.830 69.743 68.868 0.075 0.000 1.013 164 T HN 0.800 nan 8.240 nan 0.000 0.518 165 E N 1.252 121.510 120.200 0.096 0.000 2.369 165 E HA 0.138 4.488 4.350 -0.000 0.000 0.255 165 E C 0.106 176.656 176.600 -0.082 0.000 1.172 165 E CA -0.444 56.008 56.400 0.087 0.000 0.932 165 E CB 0.442 30.170 29.700 0.047 0.000 1.040 165 E HN 0.523 nan 8.360 nan 0.000 0.454 166 Q N 1.498 121.151 119.800 -0.244 0.000 2.263 166 Q HA -0.068 4.272 4.340 -0.000 0.000 0.289 166 Q C -0.681 175.147 176.000 -0.286 0.000 1.061 166 Q CA 0.329 55.828 55.803 -0.506 0.000 0.927 166 Q CB 0.247 28.714 28.738 -0.451 0.000 1.154 166 Q HN 0.398 nan 8.270 nan 0.000 0.378 167 D N 0.946 121.177 120.400 -0.282 0.000 2.487 167 D HA -0.079 4.560 4.640 -0.000 0.000 0.243 167 D C 1.189 177.388 176.300 -0.169 0.000 1.154 167 D CA 0.503 54.394 54.000 -0.181 0.000 0.876 167 D CB 0.828 41.536 40.800 -0.153 0.000 1.161 167 D HN 0.514 nan 8.370 nan 0.000 0.478 168 S N 4.064 119.680 115.700 -0.139 0.000 2.380 168 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 168 S C 1.684 176.201 174.600 -0.138 0.000 1.043 168 S CA 1.264 59.378 58.200 -0.144 0.000 1.038 168 S CB -0.175 62.951 63.200 -0.124 0.000 0.872 168 S HN 0.560 nan 8.310 nan 0.000 0.456 169 K N 0.578 120.911 120.400 -0.113 0.000 2.021 169 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 169 K C 1.391 177.930 176.600 -0.101 0.000 1.047 169 K CA 1.634 57.864 56.287 -0.095 0.000 0.943 169 K CB -0.197 32.259 32.500 -0.073 0.000 0.725 169 K HN 0.721 nan 8.250 nan 0.000 0.439 170 D N -1.939 118.392 120.400 -0.115 0.000 2.469 170 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 170 D C -0.092 176.104 176.300 -0.174 0.000 1.135 170 D CA 0.002 53.929 54.000 -0.121 0.000 0.834 170 D CB 0.613 41.358 40.800 -0.091 0.000 1.009 170 D HN -0.081 nan 8.370 nan 0.000 0.507 171 S N -0.693 114.882 115.700 -0.208 0.000 3.445 171 S HA -0.197 4.273 4.470 -0.000 0.000 0.319 171 S C 0.647 175.047 174.600 -0.334 0.000 1.209 171 S CA 1.125 59.156 58.200 -0.281 0.000 0.934 171 S CB -2.647 60.385 63.200 -0.280 0.000 0.999 171 S HN 0.832 nan 8.310 nan 0.000 0.582 172 T N -1.075 113.311 114.554 -0.279 0.000 2.824 172 T HA 0.680 5.030 4.350 -0.000 0.000 0.277 172 T C -0.122 174.284 174.700 -0.489 0.000 0.975 172 T CA -0.518 61.431 62.100 -0.251 0.000 0.966 172 T CB 0.704 69.506 68.868 -0.111 0.000 1.054 172 T HN 0.198 nan 8.240 nan 0.000 0.533 173 Y N -0.769 119.320 120.300 -0.351 0.000 2.528 173 Y HA 0.629 5.179 4.550 -0.000 0.000 0.335 173 Y C 0.554 176.084 175.900 -0.618 0.000 1.093 173 Y CA -0.911 56.894 58.100 -0.492 0.000 1.134 173 Y CB 2.371 40.421 38.460 -0.684 0.000 1.253 173 Y HN 0.710 nan 8.280 nan 0.000 0.478 174 S N 1.903 117.547 115.700 -0.092 0.000 2.568 174 S HA 0.712 5.182 4.470 -0.000 0.000 0.293 174 S C -1.648 173.136 174.600 0.306 0.000 1.089 174 S CA -0.780 57.508 58.200 0.146 0.000 0.945 174 S CB 1.794 65.078 63.200 0.140 0.000 1.077 174 S HN 0.562 nan 8.310 nan 0.000 0.485 175 L N 2.387 123.894 121.223 0.472 0.000 2.408 175 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 175 L C -0.687 176.335 176.870 0.253 0.000 0.986 175 L CA -0.232 54.819 54.840 0.352 0.000 0.820 175 L CB 1.947 44.245 42.059 0.398 0.000 1.303 175 L HN 0.791 nan 8.230 nan 0.000 0.411 176 S N 2.126 117.949 115.700 0.205 0.000 2.503 176 S HA 0.726 5.196 4.470 -0.000 0.000 0.301 176 S C -0.704 174.019 174.600 0.206 0.000 1.087 176 S CA -0.598 57.724 58.200 0.204 0.000 1.042 176 S CB 1.861 65.168 63.200 0.179 0.000 1.043 176 S HN 0.605 nan 8.310 nan 0.000 0.489 177 S N 1.583 117.440 115.700 0.261 0.000 2.502 177 S HA 0.689 5.158 4.470 -0.000 0.000 0.304 177 S C -0.965 173.919 174.600 0.474 0.000 1.097 177 S CA -0.469 57.940 58.200 0.348 0.000 1.045 177 S CB 1.107 64.530 63.200 0.371 0.000 1.019 177 S HN 0.829 nan 8.310 nan 0.000 0.481 178 T N 5.045 119.792 114.554 0.322 0.000 2.786 178 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 178 T C -0.840 173.832 174.700 -0.045 0.000 0.992 178 T CA -0.406 61.793 62.100 0.165 0.000 0.954 178 T CB 1.014 69.934 68.868 0.086 0.000 0.934 178 T HN 0.532 nan 8.240 nan 0.000 0.440 179 L N 4.221 125.218 121.223 -0.377 0.000 2.257 179 L HA 0.512 4.852 4.340 -0.000 0.000 0.290 179 L C -0.169 176.504 176.870 -0.329 0.000 1.044 179 L CA 0.199 54.659 54.840 -0.632 0.000 0.810 179 L CB 0.727 41.915 42.059 -1.451 0.000 1.193 179 L HN 0.579 nan 8.230 nan 0.000 0.425 180 T N 6.632 121.069 114.554 -0.195 0.000 2.771 180 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 180 T C -0.303 174.351 174.700 -0.077 0.000 0.982 180 T CA -0.304 61.724 62.100 -0.120 0.000 0.978 180 T CB 0.701 69.525 68.868 -0.074 0.000 0.930 180 T HN 0.435 nan 8.240 nan 0.000 0.447 181 L N 1.930 123.120 121.223 -0.055 0.000 2.376 181 L HA 0.589 4.929 4.340 -0.000 0.000 0.258 181 L C 0.609 177.490 176.870 0.019 0.000 1.013 181 L CA -1.255 53.595 54.840 0.018 0.000 0.822 181 L CB 2.270 44.396 42.059 0.111 0.000 1.388 181 L HN 0.688 nan 8.230 nan 0.000 0.413 182 S N -0.259 115.470 115.700 0.047 0.000 2.600 182 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 182 S C 0.875 175.521 174.600 0.077 0.000 1.325 182 S CA -0.407 57.818 58.200 0.041 0.000 1.002 182 S CB 1.201 64.425 63.200 0.041 0.000 0.921 182 S HN 0.787 nan 8.310 nan 0.000 0.554 183 K N 0.883 121.318 120.400 0.058 0.000 2.074 183 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 183 K C 2.091 178.771 176.600 0.134 0.000 1.048 183 K CA 1.544 57.889 56.287 0.096 0.000 0.926 183 K CB -0.857 31.677 32.500 0.056 0.000 0.713 183 K HN 0.788 nan 8.250 nan 0.000 0.444 184 A N 1.214 124.084 122.820 0.083 0.000 1.929 184 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 184 A C 1.671 179.290 177.584 0.060 0.000 1.176 184 A CA 1.679 53.751 52.037 0.058 0.000 0.628 184 A CB -0.399 18.619 19.000 0.031 0.000 0.816 184 A HN 0.359 nan 8.150 nan 0.000 0.444 185 D N -1.490 118.965 120.400 0.092 0.000 2.117 185 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 185 D C 1.655 178.077 176.300 0.204 0.000 0.987 185 D CA 1.427 55.498 54.000 0.119 0.000 0.829 185 D CB -0.470 40.416 40.800 0.142 0.000 0.961 185 D HN 0.532 nan 8.370 nan 0.000 0.460 186 Y N 1.923 122.297 120.300 0.124 0.000 2.114 186 Y HA -0.209 4.340 4.550 -0.000 0.000 0.282 186 Y C 1.749 177.765 175.900 0.193 0.000 1.165 186 Y CA 1.761 59.971 58.100 0.185 0.000 1.148 186 Y CB -0.107 38.384 38.460 0.052 0.000 0.972 186 Y HN 0.046 nan 8.280 nan 0.000 0.504 187 E N 0.174 120.389 120.200 0.024 0.000 2.481 187 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 187 E C 1.511 178.034 176.600 -0.127 0.000 1.047 187 E CA 0.665 57.015 56.400 -0.083 0.000 0.867 187 E CB -0.090 29.619 29.700 0.016 0.000 0.858 187 E HN 0.611 nan 8.360 nan 0.000 0.513 188 K N 0.584 120.861 120.400 -0.206 0.000 2.444 188 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 188 K C -0.161 176.106 176.600 -0.555 0.000 1.024 188 K CA 0.322 56.392 56.287 -0.361 0.000 1.077 188 K CB 0.078 32.347 32.500 -0.384 0.000 0.833 188 K HN 0.178 nan 8.250 nan 0.000 0.517 189 H N -0.320 118.704 119.070 -0.077 0.000 2.747 189 H HA 0.269 4.824 4.556 -0.000 0.000 0.371 189 H C 0.194 175.436 175.328 -0.144 0.000 1.161 189 H CA -0.967 54.991 56.048 -0.150 0.000 1.167 189 H CB 2.797 32.397 29.762 -0.269 0.000 1.732 189 H HN -0.140 nan 8.280 nan 0.000 0.544 190 K N 0.831 121.207 120.400 -0.039 0.000 2.225 190 K HA 0.222 4.542 4.320 -0.000 0.000 0.204 190 K C -0.364 176.187 176.600 -0.082 0.000 1.047 190 K CA 0.346 56.616 56.287 -0.030 0.000 0.970 190 K CB 0.747 33.235 32.500 -0.021 0.000 0.939 190 K HN 0.282 nan 8.250 nan 0.000 0.472 191 V N 2.756 122.527 119.914 -0.238 0.000 2.364 191 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 191 V C -1.133 174.661 176.094 -0.501 0.000 1.036 191 V CA -0.547 61.596 62.300 -0.261 0.000 0.880 191 V CB 0.554 32.273 31.823 -0.173 0.000 0.991 191 V HN 0.133 nan 8.190 nan 0.000 0.460 192 Y N 3.002 123.035 120.300 -0.445 0.000 2.335 192 Y HA 0.749 5.298 4.550 -0.000 0.000 0.338 192 Y C 0.334 176.093 175.900 -0.235 0.000 0.977 192 Y CA -0.453 57.416 58.100 -0.385 0.000 1.114 192 Y CB 2.061 40.124 38.460 -0.662 0.000 1.182 192 Y HN 0.715 nan 8.280 nan 0.000 0.463 193 A N 2.018 124.921 122.820 0.138 0.000 2.455 193 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 193 A C -1.594 175.988 177.584 -0.003 0.000 1.040 193 A CA -0.712 51.360 52.037 0.058 0.000 0.697 193 A CB 0.967 19.947 19.000 -0.034 0.000 1.265 193 A HN 0.832 nan 8.150 nan 0.000 0.407 194 c N 2.022 120.494 118.600 -0.213 0.000 2.281 194 c HA 0.733 5.303 4.570 -0.000 0.000 0.325 194 c C -0.125 173.765 174.090 -0.334 0.000 1.282 194 c CA -0.220 55.774 56.329 -0.557 0.000 1.640 194 c CB -0.216 41.954 42.510 -0.566 0.000 2.288 194 c HN 0.888 nan 8.230 nan 0.000 0.507 195 E N 4.562 124.569 120.200 -0.321 0.000 2.176 195 E HA 0.674 5.023 4.350 -0.000 0.000 0.267 195 E C -1.505 174.975 176.600 -0.200 0.000 0.893 195 E CA -0.393 55.883 56.400 -0.207 0.000 0.761 195 E CB 1.708 31.323 29.700 -0.142 0.000 1.133 195 E HN 0.611 nan 8.360 nan 0.000 0.409 196 V N 3.040 122.853 119.914 -0.168 0.000 2.680 196 V HA 0.491 4.611 4.120 -0.000 0.000 0.309 196 V C -0.199 175.826 176.094 -0.114 0.000 1.052 196 V CA -0.627 61.577 62.300 -0.161 0.000 0.908 196 V CB 2.092 33.802 31.823 -0.188 0.000 1.001 196 V HN 0.753 nan 8.190 nan 0.000 0.431 197 T N 2.477 116.972 114.554 -0.099 0.000 2.893 197 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 197 T C -1.555 173.133 174.700 -0.019 0.000 1.027 197 T CA -0.384 61.682 62.100 -0.056 0.000 0.988 197 T CB 1.053 69.887 68.868 -0.057 0.000 1.043 197 T HN 0.978 nan 8.240 nan 0.000 0.461 198 H N 1.295 120.300 119.070 -0.108 0.000 3.064 198 H HA 0.313 4.868 4.556 -0.000 0.000 0.352 198 H C 0.997 176.300 175.328 -0.043 0.000 1.260 198 H CA -0.466 55.526 56.048 -0.095 0.000 1.160 198 H CB 1.617 31.298 29.762 -0.135 0.000 1.879 198 H HN 0.621 nan 8.280 nan 0.000 0.544 199 Q N 1.949 121.513 119.800 -0.394 0.000 2.226 199 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 199 Q C 1.190 177.213 176.000 0.039 0.000 0.975 199 Q CA 1.552 57.258 55.803 -0.162 0.000 0.866 199 Q CB -0.018 28.595 28.738 -0.208 0.000 0.915 199 Q HN 0.670 nan 8.270 nan 0.000 0.440 200 G N 0.584 109.558 108.800 0.289 0.000 3.026 200 G HA2 0.195 4.154 3.960 -0.000 0.000 0.208 200 G HA3 0.195 4.154 3.960 -0.000 0.000 0.208 200 G C -0.082 174.914 174.900 0.160 0.000 1.169 200 G CA -0.219 45.042 45.100 0.268 0.000 0.788 200 G HN 0.106 nan 8.290 nan 0.000 0.533 201 L N 0.874 122.174 121.223 0.128 0.000 2.329 201 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 201 L C 1.475 178.362 176.870 0.028 0.000 1.014 201 L CA -0.525 54.347 54.840 0.055 0.000 0.814 201 L CB 1.741 43.821 42.059 0.035 0.000 1.257 201 L HN 0.091 nan 8.230 nan 0.000 0.424 202 S N 0.373 116.081 115.700 0.013 0.000 2.470 202 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 202 S C 0.616 175.213 174.600 -0.006 0.000 1.006 202 S CA 0.474 58.676 58.200 0.005 0.000 0.934 202 S CB 0.043 63.246 63.200 0.004 0.000 0.778 202 S HN 0.707 nan 8.310 nan 0.000 0.517 203 S N 0.375 116.068 115.700 -0.012 0.000 2.607 203 S HA 0.718 5.188 4.470 -0.000 0.000 0.273 203 S C -3.491 171.090 174.600 -0.031 0.000 1.148 203 S CA -1.450 56.738 58.200 -0.021 0.000 0.833 203 S CB 0.793 63.980 63.200 -0.022 0.000 1.130 203 S HN 0.060 nan 8.310 nan 0.000 0.470 204 P HA 0.329 nan 4.420 nan 0.000 0.269 204 P C -1.108 176.152 177.300 -0.066 0.000 1.209 204 P CA -0.423 62.644 63.100 -0.055 0.000 0.776 204 P CB 0.436 32.101 31.700 -0.058 0.000 0.876 205 V N 3.330 123.193 119.914 -0.085 0.000 2.398 205 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 205 V C 0.165 176.189 176.094 -0.117 0.000 1.026 205 V CA -0.080 62.160 62.300 -0.099 0.000 0.868 205 V CB 1.634 33.389 31.823 -0.113 0.000 0.982 205 V HN 0.545 nan 8.190 nan 0.000 0.443 206 T N 5.095 119.585 114.554 -0.106 0.000 2.807 206 T HA 0.584 4.933 4.350 -0.000 0.000 0.279 206 T C -0.476 174.162 174.700 -0.103 0.000 0.993 206 T CA -0.739 61.296 62.100 -0.109 0.000 0.970 206 T CB 1.545 70.363 68.868 -0.084 0.000 0.950 206 T HN 0.417 nan 8.240 nan 0.000 0.441 207 K N 1.975 122.310 120.400 -0.109 0.000 2.324 207 K HA 0.770 5.090 4.320 -0.000 0.000 0.253 207 K C -0.581 176.016 176.600 -0.005 0.000 0.932 207 K CA -0.569 55.676 56.287 -0.070 0.000 0.799 207 K CB 1.669 34.107 32.500 -0.104 0.000 1.154 207 K HN 0.765 nan 8.250 nan 0.000 0.425 208 S N 1.410 117.140 115.700 0.052 0.000 2.607 208 S HA 0.855 5.325 4.470 -0.000 0.000 0.273 208 S C -1.217 173.516 174.600 0.221 0.000 1.148 208 S CA -0.942 57.311 58.200 0.087 0.000 0.833 208 S CB 0.851 64.051 63.200 0.000 0.000 1.130 208 S HN 0.465 nan 8.310 nan 0.000 0.470 209 F N -0.746 119.287 119.950 0.139 0.000 2.645 209 F HA 0.739 5.265 4.527 -0.000 0.000 0.310 209 F C -1.299 174.604 175.800 0.173 0.000 1.102 209 F CA -1.190 56.891 58.000 0.135 0.000 0.952 209 F CB 0.842 39.925 39.000 0.139 0.000 1.326 209 F HN 0.620 nan 8.300 nan 0.000 0.456 210 N N 1.365 120.238 118.700 0.288 0.000 2.438 210 N HA 0.323 5.063 4.740 -0.000 0.000 0.282 210 N C -0.999 174.747 175.510 0.393 0.000 1.037 210 N CA -1.054 52.123 53.050 0.211 0.000 0.942 210 N CB 1.444 40.011 38.487 0.134 0.000 1.136 210 N HN 0.603 nan 8.380 nan 0.000 0.481 211 R N 1.626 122.329 120.500 0.340 0.000 2.570 211 R HA 0.132 4.472 4.340 -0.000 0.000 0.277 211 R C 0.832 177.249 176.300 0.195 0.000 1.039 211 R CA 1.124 57.419 56.100 0.325 0.000 1.065 211 R CB -0.048 30.319 30.300 0.111 0.000 0.964 211 R HN 0.909 nan 8.270 nan 0.000 0.428 212 G N 2.203 111.115 108.800 0.186 0.000 2.213 212 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 212 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 212 G C -0.051 174.917 174.900 0.114 0.000 0.991 212 G CA 0.245 45.418 45.100 0.122 0.000 0.629 212 G HN 0.817 nan 8.290 nan 0.000 0.517 213 E N 0.000 120.292 120.200 0.153 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.479 56.400 0.132 0.000 0.976 213 E CB 0.000 29.758 29.700 0.097 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440