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 3ls5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPTT MAASPGEKIT ITcSASSSIS SNYLHWYQQK PGFSPKLLIY DATA SEQUENCE RTSNLASGVP ARFSGSGSGT SYSLTIGTME AEDVATYYcQ QGSSIPLTFG DATA SEQUENCE AGTKLELKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N 1.390 121.949 120.570 -0.018 0.000 2.618 2 I HA 0.125 4.297 4.170 0.004 0.000 0.284 2 I C 0.452 176.565 176.117 -0.007 0.000 1.146 2 I CA -0.084 61.206 61.300 -0.017 0.000 1.425 2 I CB 0.303 38.281 38.000 -0.036 0.000 1.383 2 I HN 0.117 nan 8.210 nan 0.000 0.562 3 V N 7.900 127.817 119.914 0.005 0.000 2.398 3 V HA 0.381 4.503 4.120 0.004 0.000 0.286 3 V C 0.226 176.331 176.094 0.019 0.000 1.026 3 V CA -0.655 61.656 62.300 0.018 0.000 0.868 3 V CB 1.856 33.694 31.823 0.024 0.000 0.982 3 V HN 0.434 nan 8.190 nan 0.000 0.443 4 L N 4.513 125.749 121.223 0.022 0.000 2.280 4 L HA 0.521 4.864 4.340 0.004 0.000 0.287 4 L C 0.063 176.962 176.870 0.048 0.000 1.023 4 L CA -0.156 54.694 54.840 0.018 0.000 0.819 4 L CB 1.715 43.759 42.059 -0.024 0.000 1.212 4 L HN 0.579 nan 8.230 nan 0.000 0.420 5 T N 2.816 117.403 114.554 0.055 0.000 2.756 5 T HA 0.347 4.700 4.350 0.004 0.000 0.290 5 T C -0.235 174.517 174.700 0.086 0.000 0.985 5 T CA -0.541 61.600 62.100 0.068 0.000 0.955 5 T CB 1.148 70.051 68.868 0.059 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.451 6 Q N 1.955 121.815 119.800 0.100 0.000 2.230 6 Q HA 0.664 5.006 4.340 0.004 0.000 0.253 6 Q C -0.191 175.878 176.000 0.115 0.000 0.919 6 Q CA -0.740 55.143 55.803 0.132 0.000 0.908 6 Q CB 1.594 30.425 28.738 0.156 0.000 1.245 6 Q HN 0.800 nan 8.270 nan 0.000 0.437 7 S N 1.130 116.906 115.700 0.127 0.000 2.564 7 S HA 0.704 5.176 4.470 0.004 0.000 0.274 7 S C -2.821 171.834 174.600 0.092 0.000 1.124 7 S CA -1.408 56.848 58.200 0.093 0.000 0.869 7 S CB 2.211 65.453 63.200 0.069 0.000 1.105 7 S HN 0.341 nan 8.310 nan 0.000 0.472 8 P HA 0.295 nan 4.420 nan 0.000 0.279 8 P C 0.423 177.759 177.300 0.061 0.000 1.282 8 P CA -0.251 62.881 63.100 0.054 0.000 0.788 8 P CB 0.334 32.056 31.700 0.037 0.000 1.139 9 T N -1.705 112.877 114.554 0.048 0.000 2.904 9 T HA -0.003 4.350 4.350 0.004 0.000 0.267 9 T C 0.926 175.652 174.700 0.043 0.000 1.059 9 T CA 1.536 63.663 62.100 0.045 0.000 1.137 9 T CB -0.271 68.615 68.868 0.030 0.000 0.879 9 T HN 0.525 nan 8.240 nan 0.000 0.467 10 T N 0.491 115.068 114.554 0.038 0.000 2.916 10 T HA 0.649 5.001 4.350 0.004 0.000 0.305 10 T C -1.809 172.917 174.700 0.044 0.000 1.119 10 T CA -0.769 61.357 62.100 0.043 0.000 1.008 10 T CB 1.524 70.406 68.868 0.023 0.000 1.129 10 T HN 0.148 nan 8.240 nan 0.000 0.480 11 M N 3.474 123.109 119.600 0.059 0.000 2.371 11 M HA 0.738 5.221 4.480 0.004 0.000 0.287 11 M C -1.824 174.520 176.300 0.073 0.000 1.149 11 M CA -0.742 54.589 55.300 0.052 0.000 0.929 11 M CB 1.868 34.489 32.600 0.036 0.000 1.683 11 M HN 0.731 nan 8.290 nan 0.000 0.470 12 A N 3.254 126.118 122.820 0.073 0.000 2.287 12 A HA 0.894 5.216 4.320 0.004 0.000 0.317 12 A C -0.912 176.718 177.584 0.077 0.000 1.220 12 A CA -0.470 51.630 52.037 0.106 0.000 0.835 12 A CB 0.826 19.906 19.000 0.134 0.000 1.180 12 A HN 0.937 nan 8.150 nan 0.000 0.500 13 A N 2.340 125.202 122.820 0.069 0.000 2.342 13 A HA 0.718 5.041 4.320 0.004 0.000 0.323 13 A C 0.319 177.921 177.584 0.030 0.000 1.125 13 A CA -0.436 51.620 52.037 0.032 0.000 0.785 13 A CB 0.738 19.740 19.000 0.005 0.000 1.221 13 A HN 0.844 nan 8.150 nan 0.000 0.463 14 S N 2.886 118.595 115.700 0.015 0.000 2.572 14 S HA 0.356 4.828 4.470 0.004 0.000 0.279 14 S C -2.381 172.211 174.600 -0.014 0.000 1.341 14 S CA -0.503 57.699 58.200 0.003 0.000 1.043 14 S CB 0.125 63.325 63.200 -0.000 0.000 0.887 14 S HN 0.584 nan 8.310 nan 0.000 0.516 15 P HA 0.122 nan 4.420 nan 0.000 0.264 15 P C 0.983 178.264 177.300 -0.031 0.000 1.183 15 P CA 1.041 64.126 63.100 -0.026 0.000 0.763 15 P CB 0.079 31.762 31.700 -0.028 0.000 0.807 16 G N 1.460 110.235 108.800 -0.040 0.000 2.205 16 G HA2 -0.302 3.661 3.960 0.004 0.000 0.261 16 G HA3 -0.302 3.661 3.960 0.004 0.000 0.261 16 G C 0.257 175.125 174.900 -0.053 0.000 0.980 16 G CA 0.125 45.197 45.100 -0.046 0.000 0.632 16 G HN 0.645 nan 8.290 nan 0.000 0.533 17 E N 0.846 121.015 120.200 -0.051 0.000 2.360 17 E HA 0.376 4.729 4.350 0.004 0.000 0.269 17 E C 0.472 177.024 176.600 -0.080 0.000 1.022 17 E CA -0.484 55.884 56.400 -0.054 0.000 0.887 17 E CB 0.317 29.993 29.700 -0.039 0.000 0.990 17 E HN 0.315 nan 8.360 nan 0.000 0.426 18 K N 5.559 125.912 120.400 -0.079 0.000 2.312 18 K HA 0.179 4.501 4.320 0.004 0.000 0.287 18 K C -0.834 175.706 176.600 -0.101 0.000 1.062 18 K CA -0.472 55.755 56.287 -0.101 0.000 0.934 18 K CB 0.448 32.896 32.500 -0.086 0.000 1.027 18 K HN 0.400 nan 8.250 nan 0.000 0.478 19 I N 3.513 124.001 120.570 -0.137 0.000 2.474 19 I HA 0.276 4.449 4.170 0.004 0.000 0.294 19 I C -0.326 175.696 176.117 -0.159 0.000 1.005 19 I CA -0.561 60.658 61.300 -0.134 0.000 1.113 19 I CB 1.910 39.816 38.000 -0.157 0.000 1.289 19 I HN 0.632 nan 8.210 nan 0.000 0.436 20 T N 7.077 121.556 114.554 -0.124 0.000 2.879 20 T HA 0.674 5.027 4.350 0.004 0.000 0.290 20 T C -0.234 174.410 174.700 -0.093 0.000 0.993 20 T CA -0.430 61.594 62.100 -0.126 0.000 0.975 20 T CB 1.830 70.647 68.868 -0.086 0.000 0.981 20 T HN 0.510 nan 8.240 nan 0.000 0.439 21 I N 0.529 121.030 120.570 -0.115 0.000 2.892 21 I HA 0.924 5.097 4.170 0.004 0.000 0.306 21 I C -0.339 175.834 176.117 0.092 0.000 1.078 21 I CA -0.925 60.365 61.300 -0.016 0.000 1.032 21 I CB 2.644 40.636 38.000 -0.014 0.000 1.229 21 I HN 0.662 nan 8.210 nan 0.000 0.435 22 T N 1.020 115.698 114.554 0.207 0.000 2.916 22 T HA 0.608 4.961 4.350 0.004 0.000 0.292 22 T C -1.017 173.901 174.700 0.364 0.000 1.055 22 T CA -0.763 61.511 62.100 0.290 0.000 1.009 22 T CB 1.539 70.503 68.868 0.160 0.000 1.118 22 T HN 0.939 nan 8.240 nan 0.000 0.497 23 c N 2.126 120.943 118.600 0.361 0.000 2.505 23 c HA 0.801 5.373 4.570 0.004 0.000 0.342 23 c C -0.278 173.932 174.090 0.199 0.000 1.121 23 c CA -0.323 56.136 56.329 0.217 0.000 1.306 23 c CB 0.269 42.794 42.510 0.025 0.000 1.897 23 c HN 1.064 nan 8.230 nan 0.000 0.446 24 S N 4.272 120.051 115.700 0.132 0.000 2.456 24 S HA 0.793 5.265 4.470 0.004 0.000 0.316 24 S C -0.115 174.540 174.600 0.091 0.000 1.089 24 S CA -0.114 58.154 58.200 0.114 0.000 1.101 24 S CB 1.017 64.265 63.200 0.079 0.000 0.995 24 S HN 1.384 nan 8.310 nan 0.000 0.468 25 A N 3.517 126.402 122.820 0.109 0.000 2.274 25 A HA 0.506 4.829 4.320 0.004 0.000 0.309 25 A C 1.270 178.885 177.584 0.052 0.000 1.226 25 A CA -0.157 51.922 52.037 0.071 0.000 0.853 25 A CB 0.405 19.457 19.000 0.087 0.000 1.146 25 A HN 1.347 nan 8.150 nan 0.000 0.518 26 S N 1.534 117.254 115.700 0.033 0.000 2.462 26 S HA -0.031 4.441 4.470 0.004 0.000 0.243 26 S C 0.856 175.469 174.600 0.022 0.000 1.003 26 S CA 1.278 59.493 58.200 0.025 0.000 0.970 26 S CB -0.335 62.876 63.200 0.018 0.000 0.762 26 S HN 1.496 nan 8.310 nan 0.000 0.510 27 S N -0.272 115.443 115.700 0.025 0.000 2.556 27 S HA 0.533 5.006 4.470 0.004 0.000 0.271 27 S C -0.723 173.900 174.600 0.038 0.000 1.135 27 S CA -0.488 57.726 58.200 0.023 0.000 0.858 27 S CB 1.731 64.937 63.200 0.009 0.000 1.114 27 S HN 0.311 nan 8.310 nan 0.000 0.468 28 S N 3.244 118.968 115.700 0.040 0.000 2.515 28 S HA 0.337 4.810 4.470 0.004 0.000 0.285 28 S C -0.088 174.553 174.600 0.069 0.000 1.265 28 S CA -0.434 57.804 58.200 0.063 0.000 1.079 28 S CB -0.677 62.551 63.200 0.047 0.000 0.877 28 S HN 0.505 nan 8.310 nan 0.000 0.493 29 I N 4.456 125.098 120.570 0.120 0.000 2.353 29 I HA 0.219 4.391 4.170 0.004 0.000 0.293 29 I C 0.906 177.112 176.117 0.148 0.000 0.992 29 I CA -0.410 60.946 61.300 0.092 0.000 1.268 29 I CB 0.989 39.011 38.000 0.036 0.000 1.387 29 I HN 0.615 nan 8.210 nan 0.000 0.478 30 S N 3.869 119.657 115.700 0.146 0.000 2.509 30 S HA 0.002 4.474 4.470 0.004 0.000 0.287 30 S C 1.591 176.302 174.600 0.185 0.000 1.248 30 S CA 0.114 58.436 58.200 0.203 0.000 1.089 30 S CB 0.248 63.620 63.200 0.287 0.000 0.900 30 S HN 0.767 nan 8.310 nan 0.000 0.496 31 S N 4.696 120.503 115.700 0.178 0.000 2.421 31 S HA -0.263 4.209 4.470 0.004 0.000 0.239 31 S C 1.543 176.132 174.600 -0.018 0.000 1.054 31 S CA 1.817 60.105 58.200 0.147 0.000 1.035 31 S CB -0.822 62.504 63.200 0.210 0.000 0.840 31 S HN 0.889 nan 8.310 nan 0.000 0.475 32 N N 0.255 118.919 118.700 -0.059 0.000 2.348 32 N HA -0.105 4.637 4.740 0.004 0.000 0.185 32 N C 0.064 175.285 175.510 -0.482 0.000 1.019 32 N CA 1.396 54.279 53.050 -0.278 0.000 0.880 32 N CB -0.137 38.082 38.487 -0.446 0.000 0.965 32 N HN 0.656 nan 8.380 nan 0.000 0.437 33 Y N -0.100 120.111 120.300 -0.148 0.000 2.696 33 Y HA 0.322 4.875 4.550 0.004 0.000 0.260 33 Y C -0.083 175.359 175.900 -0.763 0.000 1.165 33 Y CA -0.307 57.615 58.100 -0.296 0.000 1.189 33 Y CB 0.674 39.050 38.460 -0.140 0.000 1.180 33 Y HN -0.044 nan 8.280 nan 0.000 0.538 34 L N 2.545 123.311 121.223 -0.761 0.000 2.319 34 L HA 0.476 4.819 4.340 0.004 0.000 0.281 34 L C -1.159 175.239 176.870 -0.787 0.000 1.005 34 L CA -0.121 54.211 54.840 -0.847 0.000 0.828 34 L CB 0.521 41.980 42.059 -1.001 0.000 1.227 34 L HN 0.232 nan 8.230 nan 0.000 0.415 35 H N 2.921 121.821 119.070 -0.284 0.000 2.894 35 H HA 0.431 4.990 4.556 0.004 0.000 0.368 35 H C -1.529 173.585 175.328 -0.357 0.000 1.181 35 H CA -0.501 55.424 56.048 -0.205 0.000 1.146 35 H CB 1.540 31.192 29.762 -0.184 0.000 1.839 35 H HN 0.544 nan 8.280 nan 0.000 0.557 36 W N 0.481 121.706 121.300 -0.124 0.000 2.819 36 W HA 0.494 5.157 4.660 0.004 0.000 0.337 36 W C -1.033 175.293 176.519 -0.321 0.000 1.077 36 W CA -0.504 56.808 57.345 -0.055 0.000 1.226 36 W CB 1.210 30.713 29.460 0.072 0.000 1.419 36 W HN 0.367 nan 8.180 nan 0.000 0.502 37 Y N 0.864 121.465 120.300 0.501 0.000 2.536 37 Y HA 0.427 4.979 4.550 0.004 0.000 0.347 37 Y C -0.138 175.946 175.900 0.306 0.000 1.000 37 Y CA -1.326 56.986 58.100 0.354 0.000 1.051 37 Y CB 2.294 40.965 38.460 0.352 0.000 1.259 37 Y HN 0.288 nan 8.280 nan 0.000 0.468 38 Q N 2.451 122.409 119.800 0.263 0.000 2.330 38 Q HA 0.349 4.691 4.340 0.004 0.000 0.269 38 Q C -1.602 174.409 176.000 0.018 0.000 1.022 38 Q CA -0.891 54.875 55.803 -0.062 0.000 0.796 38 Q CB 1.914 30.547 28.738 -0.175 0.000 1.271 38 Q HN 0.800 nan 8.270 nan 0.000 0.450 39 Q N 4.064 123.853 119.800 -0.017 0.000 2.363 39 Q HA 0.331 4.673 4.340 0.004 0.000 0.265 39 Q C -1.287 174.746 176.000 0.054 0.000 1.032 39 Q CA -0.491 55.366 55.803 0.091 0.000 0.746 39 Q CB 1.184 30.053 28.738 0.219 0.000 1.237 39 Q HN 0.470 nan 8.270 nan 0.000 0.475 40 K N 4.068 124.539 120.400 0.118 0.000 2.237 40 K HA 0.332 4.654 4.320 0.004 0.000 0.270 40 K C -2.406 174.336 176.600 0.237 0.000 1.015 40 K CA -1.756 54.641 56.287 0.184 0.000 0.949 40 K CB 0.590 33.225 32.500 0.224 0.000 0.976 40 K HN 0.435 nan 8.250 nan 0.000 0.472 41 P HA -0.029 nan 4.420 nan 0.000 0.268 41 P C 0.503 177.713 177.300 -0.150 0.000 1.204 41 P CA 0.622 63.740 63.100 0.031 0.000 0.768 41 P CB 0.597 32.313 31.700 0.027 0.000 0.842 42 G N 0.934 109.584 108.800 -0.251 0.000 2.176 42 G HA2 -0.239 3.723 3.960 0.004 0.000 0.253 42 G HA3 -0.239 3.723 3.960 0.004 0.000 0.253 42 G C -0.107 174.372 174.900 -0.702 0.000 0.979 42 G CA -0.355 44.413 45.100 -0.553 0.000 0.641 42 G HN 0.442 nan 8.290 nan 0.000 0.530 43 F N 0.432 120.386 119.950 0.006 0.000 2.654 43 F HA 0.739 5.269 4.527 0.004 0.000 0.334 43 F C 0.835 176.633 175.800 -0.004 0.000 1.078 43 F CA -0.830 57.170 58.000 0.001 0.000 0.986 43 F CB 1.520 40.522 39.000 0.003 0.000 1.362 43 F HN -0.009 nan 8.300 nan 0.000 0.498 44 S N 1.158 116.992 115.700 0.223 0.000 2.592 44 S HA 0.336 4.809 4.470 0.004 0.000 0.271 44 S C -2.453 172.203 174.600 0.093 0.000 1.326 44 S CA -0.972 57.285 58.200 0.094 0.000 1.024 44 S CB 0.590 63.827 63.200 0.061 0.000 0.921 44 S HN 0.173 nan 8.310 nan 0.000 0.527 45 P HA 0.195 nan 4.420 nan 0.000 0.270 45 P C -0.669 176.705 177.300 0.123 0.000 1.223 45 P CA -0.248 62.902 63.100 0.084 0.000 0.785 45 P CB 0.417 32.098 31.700 -0.031 0.000 0.923 46 K N 1.699 122.223 120.400 0.207 0.000 2.468 46 K HA 0.390 4.713 4.320 0.004 0.000 0.252 46 K C -1.143 175.640 176.600 0.305 0.000 0.932 46 K CA -1.022 55.378 56.287 0.188 0.000 0.794 46 K CB 1.273 33.816 32.500 0.071 0.000 1.241 46 K HN 0.246 nan 8.250 nan 0.000 0.428 47 L N 4.641 126.025 121.223 0.268 0.000 2.499 47 L HA 0.069 4.412 4.340 0.004 0.000 0.273 47 L C 0.208 177.073 176.870 -0.008 0.000 1.195 47 L CA 0.435 55.308 54.840 0.055 0.000 0.882 47 L CB 0.729 42.806 42.059 0.030 0.000 1.133 47 L HN 0.897 nan 8.230 nan 0.000 0.483 48 L N 5.675 126.864 121.223 -0.057 0.000 2.586 48 L HA 0.507 4.850 4.340 0.004 0.000 0.204 48 L C 0.040 176.901 176.870 -0.015 0.000 1.053 48 L CA 0.593 55.397 54.840 -0.061 0.000 0.856 48 L CB 0.379 42.413 42.059 -0.041 0.000 1.192 48 L HN 0.505 nan 8.230 nan 0.000 0.484 49 I N 0.112 120.718 120.570 0.061 0.000 2.582 49 I HA 0.298 4.470 4.170 0.004 0.000 0.292 49 I C -1.440 174.784 176.117 0.177 0.000 1.066 49 I CA -0.960 60.399 61.300 0.099 0.000 1.053 49 I CB 1.971 40.062 38.000 0.151 0.000 1.241 49 I HN 0.092 nan 8.210 nan 0.000 0.421 50 Y N 2.315 122.659 120.300 0.074 0.000 2.536 50 Y HA 0.669 5.221 4.550 0.004 0.000 0.347 50 Y C 0.347 176.359 175.900 0.187 0.000 1.000 50 Y CA -1.648 56.538 58.100 0.142 0.000 1.051 50 Y CB 1.141 39.564 38.460 -0.061 0.000 1.259 50 Y HN 0.549 nan 8.280 nan 0.000 0.468 51 R N 2.288 123.025 120.500 0.394 0.000 3.264 51 R HA -0.239 4.103 4.340 0.004 0.000 0.251 51 R C 0.240 176.543 176.300 0.006 0.000 0.971 51 R CA 1.077 57.233 56.100 0.094 0.000 0.658 51 R CB -1.873 28.470 30.300 0.070 0.000 1.095 51 R HN 1.183 nan 8.270 nan 0.000 0.443 52 T N -3.631 110.950 114.554 0.044 0.000 12.380 52 T HA -0.346 4.007 4.350 0.004 0.000 0.415 52 T C 0.830 175.616 174.700 0.143 0.000 1.471 52 T CA 2.429 64.619 62.100 0.150 0.000 2.420 52 T CB -1.001 67.992 68.868 0.208 0.000 2.818 52 T HN 0.797 nan 8.240 nan 0.000 0.798 53 S N -0.073 115.633 115.700 0.010 0.000 2.817 53 S HA 0.277 4.750 4.470 0.004 0.000 0.262 53 S C -0.167 174.350 174.600 -0.138 0.000 1.051 53 S CA -0.588 57.592 58.200 -0.033 0.000 1.185 53 S CB 0.440 63.630 63.200 -0.016 0.000 1.152 53 S HN 0.554 nan 8.310 nan 0.000 0.653 54 N N 2.402 120.913 118.700 -0.315 0.000 2.455 54 N HA 0.380 5.122 4.740 0.004 0.000 0.280 54 N C -0.845 174.409 175.510 -0.426 0.000 1.055 54 N CA -0.297 52.445 53.050 -0.514 0.000 0.961 54 N CB 1.450 39.320 38.487 -1.028 0.000 1.121 54 N HN 0.341 nan 8.380 nan 0.000 0.476 55 L N 1.989 123.108 121.223 -0.174 0.000 2.367 55 L HA 0.257 4.599 4.340 0.004 0.000 0.275 55 L C 1.175 178.105 176.870 0.100 0.000 1.129 55 L CA -0.414 54.408 54.840 -0.031 0.000 0.839 55 L CB 0.618 42.683 42.059 0.011 0.000 1.133 55 L HN 0.500 nan 8.230 nan 0.000 0.453 56 A N 2.939 125.848 122.820 0.149 0.000 2.267 56 A HA 0.289 4.611 4.320 0.004 0.000 0.271 56 A C 0.467 178.106 177.584 0.090 0.000 1.131 56 A CA -0.250 51.910 52.037 0.205 0.000 0.818 56 A CB 0.507 19.585 19.000 0.129 0.000 1.118 56 A HN 0.730 nan 8.150 nan 0.000 0.501 57 S N -0.718 115.015 115.700 0.055 0.000 2.549 57 S HA 0.399 4.871 4.470 0.004 0.000 0.286 57 S C 1.258 175.862 174.600 0.007 0.000 1.314 57 S CA 0.780 58.995 58.200 0.025 0.000 1.062 57 S CB -0.213 62.988 63.200 0.002 0.000 0.865 57 S HN 2.583 nan 8.310 nan 0.000 0.498 58 G N 2.363 111.167 108.800 0.007 0.000 2.184 58 G HA2 -0.227 3.736 3.960 0.004 0.000 0.264 58 G HA3 -0.227 3.736 3.960 0.004 0.000 0.264 58 G C 0.086 174.984 174.900 -0.004 0.000 0.975 58 G CA 0.181 45.280 45.100 -0.001 0.000 0.642 58 G HN 1.211 nan 8.290 nan 0.000 0.536 59 V N 2.498 122.408 119.914 -0.007 0.000 2.432 59 V HA 0.431 4.553 4.120 0.004 0.000 0.275 59 V C -1.133 175.001 176.094 0.065 0.000 1.043 59 V CA -1.402 60.877 62.300 -0.035 0.000 0.925 59 V CB 1.229 32.990 31.823 -0.104 0.000 0.985 59 V HN 0.190 nan 8.190 nan 0.000 0.466 60 P HA 0.134 nan 4.420 nan 0.000 0.267 60 P C 0.690 178.123 177.300 0.222 0.000 1.200 60 P CA -0.138 63.081 63.100 0.198 0.000 0.772 60 P CB 0.716 32.565 31.700 0.248 0.000 0.855 61 A N 3.545 126.434 122.820 0.115 0.000 2.076 61 A HA -0.225 4.098 4.320 0.004 0.000 0.220 61 A C 1.919 179.533 177.584 0.049 0.000 1.160 61 A CA 1.489 53.571 52.037 0.074 0.000 0.653 61 A CB -0.884 18.135 19.000 0.033 0.000 0.801 61 A HN 0.700 nan 8.150 nan 0.000 0.455 62 R N -1.760 118.749 120.500 0.015 0.000 2.285 62 R HA 0.041 4.384 4.340 0.004 0.000 0.213 62 R C -0.449 175.714 176.300 -0.228 0.000 1.068 62 R CA 0.227 56.253 56.100 -0.123 0.000 1.004 62 R CB -0.514 29.665 30.300 -0.201 0.000 0.873 62 R HN 0.342 nan 8.270 nan 0.000 0.467 63 F N 1.913 121.829 119.950 -0.056 0.000 2.399 63 F HA 0.251 4.780 4.527 0.004 0.000 0.342 63 F C 0.714 176.454 175.800 -0.099 0.000 1.106 63 F CA 0.083 58.031 58.000 -0.087 0.000 1.196 63 F CB 1.491 40.455 39.000 -0.060 0.000 1.163 63 F HN 0.121 nan 8.300 nan 0.000 0.547 64 S N 0.893 116.613 115.700 0.033 0.000 2.596 64 S HA 0.915 5.388 4.470 0.004 0.000 0.270 64 S C -0.806 173.741 174.600 -0.088 0.000 1.155 64 S CA -0.750 57.436 58.200 -0.023 0.000 0.827 64 S CB 1.684 64.858 63.200 -0.043 0.000 1.130 64 S HN 0.984 nan 8.310 nan 0.000 0.467 65 G N -0.001 108.759 108.800 -0.066 0.000 2.612 65 G HA2 0.793 4.755 3.960 0.004 0.000 0.298 65 G HA3 0.793 4.755 3.960 0.004 0.000 0.298 65 G C -0.829 174.090 174.900 0.031 0.000 1.336 65 G CA -0.277 44.785 45.100 -0.064 0.000 0.953 65 G HN 1.740 nan 8.290 nan 0.000 0.482 66 S N -1.069 114.688 115.700 0.095 0.000 2.643 66 S HA 0.971 5.443 4.470 0.004 0.000 0.270 66 S C -0.084 174.604 174.600 0.147 0.000 1.166 66 S CA 0.143 58.400 58.200 0.095 0.000 0.815 66 S CB 1.628 64.841 63.200 0.022 0.000 1.139 66 S HN 2.692 nan 8.310 nan 0.000 0.472 67 G N -0.161 108.659 108.800 0.034 0.000 2.353 67 G HA2 0.502 4.465 3.960 0.004 0.000 0.424 67 G HA3 0.502 4.465 3.960 0.004 0.000 0.424 67 G C -0.658 174.076 174.900 -0.277 0.000 1.320 67 G CA 0.296 45.277 45.100 -0.198 0.000 0.995 67 G HN 2.461 nan 8.290 nan 0.000 0.580 68 S N -1.653 113.663 115.700 -0.640 0.000 2.627 68 S HA 0.914 5.387 4.470 0.004 0.000 0.268 68 S C 1.010 175.382 174.600 -0.380 0.000 1.130 68 S CA 0.715 58.724 58.200 -0.319 0.000 0.819 68 S CB 1.099 64.247 63.200 -0.087 0.000 1.100 68 S HN 3.146 nan 8.310 nan 0.000 0.465 69 G N 1.532 110.300 108.800 -0.054 0.000 2.557 69 G HA2 -0.300 3.663 3.960 0.004 0.000 0.292 69 G HA3 -0.300 3.663 3.960 0.004 0.000 0.292 69 G C 0.844 175.779 174.900 0.060 0.000 1.162 69 G CA 1.436 46.532 45.100 -0.006 0.000 0.964 69 G HN 2.346 nan 8.290 nan 0.000 0.541 70 T N -2.588 111.961 114.554 -0.008 0.000 3.054 70 T HA 0.610 4.963 4.350 0.004 0.000 0.255 70 T C 0.682 175.396 174.700 0.023 0.000 1.035 70 T CA 1.274 63.416 62.100 0.072 0.000 0.941 70 T CB 0.556 69.451 68.868 0.044 0.000 1.026 70 T HN 1.249 nan 8.240 nan 0.000 0.533 71 S N 0.690 116.242 115.700 -0.246 0.000 2.596 71 S HA 0.692 5.165 4.470 0.004 0.000 0.318 71 S C -1.759 172.523 174.600 -0.529 0.000 1.097 71 S CA -0.694 57.375 58.200 -0.218 0.000 1.080 71 S CB 0.468 63.589 63.200 -0.133 0.000 0.991 71 S HN 0.394 nan 8.310 nan 0.000 0.471 72 Y N 1.550 121.925 120.300 0.124 0.000 2.570 72 Y HA 0.693 5.245 4.550 0.004 0.000 0.345 72 Y C 0.447 176.540 175.900 0.321 0.000 1.014 72 Y CA -0.608 57.622 58.100 0.217 0.000 1.063 72 Y CB 2.258 40.861 38.460 0.239 0.000 1.272 72 Y HN 0.677 nan 8.280 nan 0.000 0.477 73 S N 1.356 117.324 115.700 0.448 0.000 2.607 73 S HA 0.813 5.285 4.470 0.004 0.000 0.273 73 S C -2.175 172.369 174.600 -0.094 0.000 1.148 73 S CA -0.793 57.549 58.200 0.236 0.000 0.833 73 S CB 2.130 65.375 63.200 0.074 0.000 1.130 73 S HN 0.635 nan 8.310 nan 0.000 0.470 74 L N 0.991 121.938 121.223 -0.460 0.000 2.410 74 L HA 0.821 5.164 4.340 0.004 0.000 0.270 74 L C -1.070 175.553 176.870 -0.412 0.000 0.983 74 L CA 0.241 54.641 54.840 -0.734 0.000 0.822 74 L CB 2.173 43.334 42.059 -1.496 0.000 1.285 74 L HN 0.963 nan 8.230 nan 0.000 0.409 75 T N 5.878 120.251 114.554 -0.301 0.000 2.861 75 T HA 0.634 4.986 4.350 0.004 0.000 0.287 75 T C -0.523 173.996 174.700 -0.302 0.000 1.003 75 T CA -0.212 61.739 62.100 -0.249 0.000 0.977 75 T CB 1.222 69.988 68.868 -0.169 0.000 0.996 75 T HN 0.422 nan 8.240 nan 0.000 0.448 76 I N 2.218 122.568 120.570 -0.366 0.000 2.362 76 I HA 0.354 4.527 4.170 0.004 0.000 0.289 76 I C 1.530 177.446 176.117 -0.334 0.000 0.994 76 I CA -0.695 60.292 61.300 -0.522 0.000 1.158 76 I CB 1.770 39.406 38.000 -0.607 0.000 1.315 76 I HN 0.863 nan 8.210 nan 0.000 0.451 77 G N 4.293 112.914 108.800 -0.299 0.000 2.422 77 G HA2 -0.096 3.866 3.960 0.004 0.000 0.218 77 G HA3 -0.096 3.866 3.960 0.004 0.000 0.218 77 G C 0.569 175.374 174.900 -0.158 0.000 1.146 77 G CA 0.986 45.974 45.100 -0.186 0.000 0.769 77 G HN 0.615 nan 8.290 nan 0.000 0.547 78 T N -2.804 111.643 114.554 -0.179 0.000 3.143 78 T HA 0.520 4.872 4.350 0.004 0.000 0.312 78 T C -0.474 174.137 174.700 -0.148 0.000 0.986 78 T CA -0.797 61.224 62.100 -0.132 0.000 1.024 78 T CB 1.740 70.550 68.868 -0.096 0.000 1.030 78 T HN 0.083 nan 8.240 nan 0.000 0.448 79 M N 3.688 123.214 119.600 -0.124 0.000 2.284 79 M HA 0.277 4.760 4.480 0.004 0.000 0.351 79 M C -0.292 175.970 176.300 -0.063 0.000 1.443 79 M CA 0.836 56.075 55.300 -0.102 0.000 1.031 79 M CB 0.030 32.591 32.600 -0.065 0.000 1.893 79 M HN 0.582 nan 8.290 nan 0.000 0.456 80 E N 3.652 123.826 120.200 -0.043 0.000 2.244 80 E HA 0.459 4.811 4.350 0.004 0.000 0.266 80 E C 0.486 177.099 176.600 0.021 0.000 0.914 80 E CA 0.067 56.461 56.400 -0.009 0.000 0.794 80 E CB 1.430 31.132 29.700 0.003 0.000 1.210 80 E HN 0.823 nan 8.360 nan 0.000 0.414 81 A N 1.932 124.763 122.820 0.019 0.000 1.948 81 A HA -0.263 4.059 4.320 0.004 0.000 0.220 81 A C 1.697 179.315 177.584 0.057 0.000 1.177 81 A CA 2.257 54.310 52.037 0.027 0.000 0.636 81 A CB -0.657 18.349 19.000 0.011 0.000 0.815 81 A HN 0.729 nan 8.150 nan 0.000 0.449 82 E N -0.565 119.674 120.200 0.066 0.000 2.472 82 E HA -0.153 4.200 4.350 0.004 0.000 0.200 82 E C 0.135 176.824 176.600 0.148 0.000 1.046 82 E CA 0.995 57.449 56.400 0.090 0.000 0.871 82 E CB -0.258 29.489 29.700 0.078 0.000 0.806 82 E HN 0.503 nan 8.360 nan 0.000 0.533 83 D N 1.040 121.545 120.400 0.175 0.000 2.340 83 D HA 0.031 4.673 4.640 0.004 0.000 0.220 83 D C 0.155 176.641 176.300 0.310 0.000 1.039 83 D CA 0.117 54.296 54.000 0.298 0.000 0.866 83 D CB 0.418 41.356 40.800 0.231 0.000 0.913 83 D HN 0.033 nan 8.370 nan 0.000 0.523 84 V N 1.211 121.241 119.914 0.194 0.000 2.529 84 V HA 0.420 4.542 4.120 0.004 0.000 0.292 84 V C 0.527 176.717 176.094 0.160 0.000 1.028 84 V CA 0.263 62.670 62.300 0.179 0.000 1.074 84 V CB 0.356 32.246 31.823 0.111 0.000 0.958 84 V HN 0.310 nan 8.190 nan 0.000 0.481 85 A N 4.397 127.315 122.820 0.164 0.000 2.481 85 A HA 0.600 4.922 4.320 0.004 0.000 0.295 85 A C -0.522 177.050 177.584 -0.019 0.000 0.986 85 A CA -0.660 51.382 52.037 0.008 0.000 0.617 85 A CB 0.818 19.693 19.000 -0.209 0.000 1.364 85 A HN 0.541 nan 8.150 nan 0.000 0.452 86 T N 1.183 115.661 114.554 -0.127 0.000 2.837 86 T HA 0.623 4.975 4.350 0.004 0.000 0.285 86 T C -1.282 173.209 174.700 -0.348 0.000 0.984 86 T CA 0.396 62.403 62.100 -0.155 0.000 1.049 86 T CB 0.241 69.002 68.868 -0.177 0.000 0.947 86 T HN 0.360 nan 8.240 nan 0.000 0.472 87 Y N 1.810 122.078 120.300 -0.053 0.000 2.335 87 Y HA 0.510 5.063 4.550 0.004 0.000 0.338 87 Y C -0.598 175.364 175.900 0.105 0.000 0.977 87 Y CA -0.988 57.209 58.100 0.160 0.000 1.114 87 Y CB 1.122 39.728 38.460 0.244 0.000 1.182 87 Y HN 0.583 nan 8.280 nan 0.000 0.463 88 Y N 1.993 122.613 120.300 0.533 0.000 2.376 88 Y HA 0.518 5.070 4.550 0.003 0.000 0.340 88 Y C 0.222 176.311 175.900 0.316 0.000 0.965 88 Y CA -1.374 56.979 58.100 0.422 0.000 1.078 88 Y CB 1.260 39.977 38.460 0.428 0.000 1.193 88 Y HN 0.740 nan 8.280 nan 0.000 0.452 89 c N 2.109 120.727 118.600 0.029 0.000 2.362 89 c HA 0.819 5.392 4.570 0.004 0.000 0.363 89 c C -0.507 173.474 174.090 -0.181 0.000 1.220 89 c CA -0.553 55.447 56.329 -0.548 0.000 2.379 89 c CB 1.359 43.145 42.510 -1.206 0.000 2.351 89 c HN 0.864 nan 8.230 nan 0.000 0.582 90 Q N 1.451 121.049 119.800 -0.337 0.000 2.352 90 Q HA 0.421 4.764 4.340 0.004 0.000 0.270 90 Q C -1.822 173.947 176.000 -0.386 0.000 1.006 90 Q CA -0.003 55.549 55.803 -0.418 0.000 0.880 90 Q CB 2.311 30.685 28.738 -0.605 0.000 1.392 90 Q HN 1.015 nan 8.270 nan 0.000 0.401 91 Q N 0.938 120.533 119.800 -0.342 0.000 2.312 91 Q HA 0.747 5.089 4.340 0.004 0.000 0.263 91 Q C 0.020 175.921 176.000 -0.166 0.000 0.995 91 Q CA -0.283 55.358 55.803 -0.270 0.000 0.853 91 Q CB 1.708 30.317 28.738 -0.215 0.000 1.300 91 Q HN 0.696 nan 8.270 nan 0.000 0.448 92 G N 0.718 109.480 108.800 -0.063 0.000 3.377 92 G HA2 0.054 4.016 3.960 0.004 0.000 0.257 92 G HA3 0.054 4.016 3.960 0.004 0.000 0.257 92 G C 0.694 175.516 174.900 -0.130 0.000 1.038 92 G CA 0.197 45.317 45.100 0.034 0.000 0.809 92 G HN 0.707 nan 8.290 nan 0.000 0.526 93 S N -0.602 114.947 115.700 -0.251 0.000 2.470 93 S HA 0.199 4.671 4.470 0.004 0.000 0.225 93 S C 1.099 175.502 174.600 -0.328 0.000 1.006 93 S CA 0.530 58.395 58.200 -0.560 0.000 0.934 93 S CB 0.232 63.208 63.200 -0.373 0.000 0.778 93 S HN 0.259 nan 8.310 nan 0.000 0.517 94 S N 0.328 115.913 115.700 -0.192 0.000 2.521 94 S HA 0.648 5.120 4.470 0.004 0.000 0.295 94 S C -0.768 173.776 174.600 -0.093 0.000 1.098 94 S CA -0.978 57.145 58.200 -0.127 0.000 0.999 94 S CB 0.773 63.917 63.200 -0.093 0.000 1.034 94 S HN 0.364 nan 8.310 nan 0.000 0.483 95 I N 6.023 126.549 120.570 -0.073 0.000 2.342 95 I HA 0.347 4.519 4.170 0.004 0.000 0.291 95 I C -1.672 174.425 176.117 -0.035 0.000 1.010 95 I CA -1.868 59.404 61.300 -0.048 0.000 1.308 95 I CB 1.241 39.218 38.000 -0.040 0.000 1.400 95 I HN 0.544 nan 8.210 nan 0.000 0.488 96 P HA 0.245 nan 4.420 nan 0.000 0.284 96 P C -0.771 176.512 177.300 -0.027 0.000 1.253 96 P CA -0.658 62.432 63.100 -0.016 0.000 0.800 96 P CB 1.136 32.836 31.700 -0.001 0.000 0.961 97 L N 0.947 122.153 121.223 -0.028 0.000 2.485 97 L HA 0.538 4.880 4.340 0.004 0.000 0.275 97 L C 0.307 177.148 176.870 -0.047 0.000 1.207 97 L CA 0.360 55.163 54.840 -0.062 0.000 0.855 97 L CB -0.427 41.591 42.059 -0.067 0.000 1.114 97 L HN 0.553 nan 8.230 nan 0.000 0.485 98 T N -0.509 113.976 114.554 -0.114 0.000 2.896 98 T HA 0.742 5.094 4.350 0.004 0.000 0.297 98 T C -0.606 173.994 174.700 -0.166 0.000 1.108 98 T CA -0.571 61.510 62.100 -0.030 0.000 1.004 98 T CB 1.088 69.958 68.868 0.003 0.000 1.159 98 T HN 0.405 nan 8.240 nan 0.000 0.499 99 F N 0.336 120.272 119.950 -0.023 0.000 2.492 99 F HA 0.692 5.221 4.527 0.004 0.000 0.327 99 F C 1.254 177.079 175.800 0.042 0.000 1.079 99 F CA -0.481 57.518 58.000 -0.001 0.000 0.967 99 F CB 1.719 40.686 39.000 -0.054 0.000 1.169 99 F HN 1.036 nan 8.300 nan 0.000 0.472 100 G N 0.329 109.272 108.800 0.238 0.000 2.667 100 G HA2 0.363 4.326 3.960 0.004 0.000 0.250 100 G HA3 0.363 4.326 3.960 0.004 0.000 0.250 100 G C 0.603 175.702 174.900 0.333 0.000 1.212 100 G CA -0.036 45.191 45.100 0.211 0.000 0.874 100 G HN 0.904 nan 8.290 nan 0.000 0.561 101 A N -0.630 122.329 122.820 0.232 0.000 2.206 101 A HA 0.541 4.864 4.320 0.004 0.000 0.211 101 A C 1.420 179.131 177.584 0.212 0.000 1.158 101 A CA 1.303 53.484 52.037 0.240 0.000 0.761 101 A CB -0.811 18.272 19.000 0.140 0.000 0.801 101 A HN 2.555 nan 8.150 nan 0.000 0.473 102 G N -1.951 106.910 108.800 0.101 0.000 2.784 102 G HA2 0.089 4.051 3.960 0.004 0.000 0.686 102 G HA3 0.089 4.051 3.960 0.004 0.000 0.686 102 G C -0.519 174.342 174.900 -0.065 0.000 1.156 102 G CA -0.379 44.551 45.100 -0.283 0.000 0.757 102 G HN 0.527 nan 8.290 nan 0.000 0.642 103 T N 2.195 116.753 114.554 0.007 0.000 2.770 103 T HA 0.530 4.883 4.350 0.004 0.000 0.283 103 T C 0.377 175.145 174.700 0.114 0.000 0.988 103 T CA -0.465 61.692 62.100 0.095 0.000 0.957 103 T CB 1.527 70.495 68.868 0.166 0.000 0.930 103 T HN 0.682 nan 8.240 nan 0.000 0.443 104 K N 3.432 123.883 120.400 0.085 0.000 2.248 104 K HA 0.471 4.793 4.320 0.004 0.000 0.281 104 K C -1.020 175.670 176.600 0.149 0.000 1.054 104 K CA -0.751 55.600 56.287 0.107 0.000 0.903 104 K CB 0.422 32.963 32.500 0.069 0.000 1.077 104 K HN 0.284 nan 8.250 nan 0.000 0.474 105 L N 4.303 125.655 121.223 0.216 0.000 2.287 105 L HA 0.397 4.739 4.340 0.004 0.000 0.287 105 L C -0.955 176.025 176.870 0.185 0.000 1.022 105 L CA 0.190 55.150 54.840 0.199 0.000 0.814 105 L CB 1.280 43.501 42.059 0.270 0.000 1.217 105 L HN 0.743 nan 8.230 nan 0.000 0.420 106 E N 2.966 123.262 120.200 0.160 0.000 2.339 106 E HA 0.521 4.873 4.350 0.004 0.000 0.262 106 E C -1.677 175.016 176.600 0.156 0.000 0.934 106 E CA -1.093 55.413 56.400 0.178 0.000 0.802 106 E CB 2.582 32.433 29.700 0.252 0.000 1.275 106 E HN 0.434 nan 8.360 nan 0.000 0.427 107 L N 1.361 122.672 121.223 0.147 0.000 2.317 107 L HA 0.355 4.697 4.340 0.004 0.000 0.281 107 L C -0.736 176.196 176.870 0.104 0.000 1.024 107 L CA -0.238 54.657 54.840 0.092 0.000 0.810 107 L CB 0.987 43.066 42.059 0.033 0.000 1.240 107 L HN 0.324 nan 8.230 nan 0.000 0.427 108 K N 4.560 125.002 120.400 0.069 0.000 2.258 108 K HA 0.420 4.742 4.320 0.004 0.000 0.264 108 K C -0.415 176.052 176.600 -0.223 0.000 1.007 108 K CA -0.416 55.878 56.287 0.010 0.000 0.941 108 K CB 0.879 33.424 32.500 0.075 0.000 0.966 108 K HN 0.535 nan 8.250 nan 0.000 0.480 109 R N 0.317 120.504 120.500 -0.522 0.000 2.733 109 R HA 0.393 4.736 4.340 0.004 0.000 0.272 109 R C -1.591 174.476 176.300 -0.388 0.000 1.029 109 R CA -0.636 55.161 56.100 -0.505 0.000 0.888 109 R CB 1.452 31.335 30.300 -0.694 0.000 1.251 109 R HN 0.709 nan 8.270 nan 0.000 0.464 110 A N 1.585 124.295 122.820 -0.184 0.000 2.445 110 A HA 0.206 4.528 4.320 0.004 0.000 0.242 110 A C -0.555 177.076 177.584 0.079 0.000 1.075 110 A CA -0.074 51.947 52.037 -0.026 0.000 0.777 110 A CB 0.008 19.007 19.000 -0.001 0.000 1.013 110 A HN 0.648 nan 8.150 nan 0.000 0.493 111 D N 0.441 120.970 120.400 0.216 0.000 2.506 111 D HA 0.396 5.038 4.640 0.004 0.000 0.234 111 D C 0.141 176.602 176.300 0.268 0.000 1.143 111 D CA 1.611 55.815 54.000 0.340 0.000 0.871 111 D CB 0.699 41.650 40.800 0.251 0.000 1.190 111 D HN 0.755 nan 8.370 nan 0.000 0.459 112 A N 1.075 124.106 122.820 0.351 0.000 2.408 112 A HA 0.663 4.985 4.320 0.004 0.000 0.295 112 A C -0.322 177.425 177.584 0.271 0.000 1.040 112 A CA -0.687 51.504 52.037 0.257 0.000 0.707 112 A CB 1.376 20.504 19.000 0.214 0.000 1.235 112 A HN 0.558 nan 8.150 nan 0.000 0.418 113 A N 4.049 126.980 122.820 0.186 0.000 2.462 113 A HA 0.645 4.968 4.320 0.004 0.000 0.243 113 A C -2.144 175.480 177.584 0.067 0.000 1.076 113 A CA -1.054 51.054 52.037 0.117 0.000 0.773 113 A CB -0.443 18.617 19.000 0.101 0.000 1.010 113 A HN 0.602 nan 8.150 nan 0.000 0.493 114 P HA 0.139 nan 4.420 nan 0.000 0.271 114 P C -0.385 176.952 177.300 0.061 0.000 1.218 114 P CA 0.117 63.249 63.100 0.053 0.000 0.780 114 P CB 0.400 32.020 31.700 -0.133 0.000 0.901 115 T N 2.346 116.962 114.554 0.105 0.000 2.729 115 T HA 0.267 4.619 4.350 0.004 0.000 0.296 115 T C 0.205 174.965 174.700 0.100 0.000 0.928 115 T CA -0.208 61.944 62.100 0.086 0.000 1.045 115 T CB 0.051 68.972 68.868 0.088 0.000 0.902 115 T HN 0.089 nan 8.240 nan 0.000 0.500 116 V N 3.854 123.804 119.914 0.060 0.000 2.427 116 V HA 0.563 4.686 4.120 0.004 0.000 0.286 116 V C 0.074 176.196 176.094 0.046 0.000 1.034 116 V CA -0.628 61.703 62.300 0.052 0.000 0.893 116 V CB 1.759 33.572 31.823 -0.017 0.000 0.982 116 V HN 0.917 nan 8.190 nan 0.000 0.452 117 S N 5.063 120.817 115.700 0.091 0.000 2.571 117 S HA 0.675 5.147 4.470 0.004 0.000 0.284 117 S C -0.668 173.829 174.600 -0.172 0.000 1.128 117 S CA -0.389 57.795 58.200 -0.028 0.000 0.970 117 S CB 1.872 65.194 63.200 0.203 0.000 1.039 117 S HN 0.675 nan 8.310 nan 0.000 0.485 118 I N 2.816 123.127 120.570 -0.433 0.000 2.530 118 I HA 0.702 4.875 4.170 0.004 0.000 0.297 118 I C -1.880 173.829 176.117 -0.679 0.000 1.011 118 I CA -1.055 60.076 61.300 -0.282 0.000 1.107 118 I CB 0.982 38.999 38.000 0.029 0.000 1.285 118 I HN 0.570 nan 8.210 nan 0.000 0.436 119 F N 6.527 126.465 119.950 -0.020 0.000 2.561 119 F HA 0.561 5.090 4.527 0.004 0.000 0.313 119 F C -2.397 173.198 175.800 -0.341 0.000 1.126 119 F CA -2.052 55.845 58.000 -0.172 0.000 0.918 119 F CB 1.444 40.374 39.000 -0.117 0.000 1.199 119 F HN 0.240 nan 8.300 nan 0.000 0.444 120 P HA 0.328 nan 4.420 nan 0.000 0.278 120 P C -2.639 174.459 177.300 -0.336 0.000 1.266 120 P CA -1.599 61.065 63.100 -0.728 0.000 0.807 120 P CB 0.151 31.290 31.700 -0.936 0.000 1.094 121 P HA 0.030 nan 4.420 nan 0.000 0.266 121 P C -0.045 177.128 177.300 -0.211 0.000 1.195 121 P CA 0.231 63.128 63.100 -0.338 0.000 0.768 121 P CB 0.053 31.415 31.700 -0.563 0.000 0.838 122 S N 0.981 116.591 115.700 -0.150 0.000 2.593 122 S HA 0.113 4.586 4.470 0.004 0.000 0.269 122 S C 1.260 175.812 174.600 -0.080 0.000 1.334 122 S CA -0.243 57.900 58.200 -0.095 0.000 1.015 122 S CB 0.417 63.571 63.200 -0.078 0.000 0.912 122 S HN 0.341 nan 8.310 nan 0.000 0.541 123 S N 1.680 117.352 115.700 -0.047 0.000 2.370 123 S HA -0.159 4.314 4.470 0.004 0.000 0.226 123 S C 1.730 176.310 174.600 -0.033 0.000 1.033 123 S CA 1.796 59.980 58.200 -0.028 0.000 1.011 123 S CB -0.675 62.517 63.200 -0.013 0.000 0.852 123 S HN 0.856 nan 8.310 nan 0.000 0.457 124 E N 1.339 121.517 120.200 -0.037 0.000 2.058 124 E HA -0.207 4.146 4.350 0.004 0.000 0.194 124 E C 2.199 178.772 176.600 -0.045 0.000 0.997 124 E CA 1.270 57.648 56.400 -0.036 0.000 0.801 124 E CB -0.241 29.438 29.700 -0.036 0.000 0.746 124 E HN 0.555 nan 8.360 nan 0.000 0.450 125 Q N 0.156 119.918 119.800 -0.064 0.000 2.079 125 Q HA -0.130 4.212 4.340 0.004 0.000 0.200 125 Q C 2.145 178.103 176.000 -0.070 0.000 0.974 125 Q CA 0.947 56.705 55.803 -0.075 0.000 0.840 125 Q CB -0.032 28.642 28.738 -0.107 0.000 0.898 125 Q HN 0.300 nan 8.270 nan 0.000 0.430 126 L N -0.036 121.144 121.223 -0.072 0.000 2.083 126 L HA -0.195 4.147 4.340 0.004 0.000 0.209 126 L C 2.464 179.324 176.870 -0.017 0.000 1.083 126 L CA 1.478 56.291 54.840 -0.045 0.000 0.752 126 L CB -0.599 41.447 42.059 -0.023 0.000 0.899 126 L HN 0.250 nan 8.230 nan 0.000 0.433 127 T N -0.710 113.834 114.554 -0.018 0.000 2.699 127 T HA -0.205 4.147 4.350 0.004 0.000 0.268 127 T C 1.910 176.603 174.700 -0.012 0.000 1.036 127 T CA 1.860 63.954 62.100 -0.010 0.000 1.147 127 T CB -0.262 68.599 68.868 -0.012 0.000 0.862 127 T HN 0.558 nan 8.240 nan 0.000 0.446 128 S N -0.123 115.565 115.700 -0.021 0.000 2.593 128 S HA 0.396 4.868 4.470 0.004 0.000 0.217 128 S C 1.678 176.267 174.600 -0.018 0.000 0.966 128 S CA 0.549 58.737 58.200 -0.020 0.000 0.914 128 S CB 0.164 63.348 63.200 -0.026 0.000 0.776 128 S HN 0.755 nan 8.310 nan 0.000 0.523 129 G N -0.336 108.454 108.800 -0.017 0.000 2.163 129 G HA2 0.019 3.981 3.960 0.004 0.000 0.213 129 G HA3 0.019 3.981 3.960 0.004 0.000 0.213 129 G C 0.245 175.134 174.900 -0.018 0.000 0.991 129 G CA -0.349 44.745 45.100 -0.009 0.000 0.653 129 G HN 1.078 nan 8.290 nan 0.000 0.518 130 G N -0.941 107.834 108.800 -0.041 0.000 2.568 130 G HA2 0.914 4.876 3.960 0.004 0.000 0.313 130 G HA3 0.914 4.876 3.960 0.004 0.000 0.313 130 G C -0.460 174.373 174.900 -0.113 0.000 1.227 130 G CA -0.162 44.900 45.100 -0.063 0.000 0.979 130 G HN 1.669 nan 8.290 nan 0.000 0.486 131 A N 0.331 123.058 122.820 -0.155 0.000 2.530 131 A HA 0.700 5.022 4.320 0.004 0.000 0.279 131 A C -0.421 176.985 177.584 -0.296 0.000 1.109 131 A CA -0.412 51.441 52.037 -0.306 0.000 0.763 131 A CB 1.141 19.903 19.000 -0.397 0.000 1.257 131 A HN 0.719 nan 8.150 nan 0.000 0.424 132 S N 0.775 116.302 115.700 -0.288 0.000 2.472 132 S HA 0.663 5.135 4.470 0.004 0.000 0.303 132 S C -0.243 174.202 174.600 -0.259 0.000 1.099 132 S CA -0.500 57.549 58.200 -0.252 0.000 1.077 132 S CB 1.606 64.692 63.200 -0.190 0.000 1.031 132 S HN 0.660 nan 8.310 nan 0.000 0.487 133 V N 3.607 123.366 119.914 -0.257 0.000 2.459 133 V HA 0.551 4.674 4.120 0.004 0.000 0.295 133 V C -0.400 175.676 176.094 -0.029 0.000 1.029 133 V CA -0.620 61.614 62.300 -0.110 0.000 0.874 133 V CB 1.661 33.467 31.823 -0.028 0.000 0.985 133 V HN 0.660 nan 8.190 nan 0.000 0.438 134 V N 3.522 123.511 119.914 0.124 0.000 2.555 134 V HA 0.473 4.595 4.120 0.004 0.000 0.302 134 V C -0.388 175.834 176.094 0.213 0.000 1.038 134 V CA -0.509 61.831 62.300 0.067 0.000 0.887 134 V CB 1.927 33.610 31.823 -0.233 0.000 0.991 134 V HN 0.998 nan 8.190 nan 0.000 0.434 135 c N 5.850 124.539 118.600 0.148 0.000 2.369 135 c HA 0.747 5.319 4.570 0.004 0.000 0.322 135 c C -0.787 173.247 174.090 -0.092 0.000 1.258 135 c CA -0.653 55.700 56.329 0.041 0.000 1.487 135 c CB -0.078 42.402 42.510 -0.050 0.000 2.165 135 c HN 0.677 nan 8.230 nan 0.000 0.483 136 F N 5.633 125.720 119.950 0.228 0.000 2.420 136 F HA 0.675 5.205 4.527 0.004 0.000 0.342 136 F C -0.032 175.840 175.800 0.120 0.000 1.113 136 F CA -0.863 57.236 58.000 0.165 0.000 1.059 136 F CB 1.322 40.441 39.000 0.199 0.000 1.128 136 F HN 0.281 nan 8.300 nan 0.000 0.475 137 L N 4.685 126.100 121.223 0.319 0.000 2.353 137 L HA 0.433 4.775 4.340 0.004 0.000 0.270 137 L C -0.630 176.475 176.870 0.392 0.000 1.003 137 L CA -0.294 54.691 54.840 0.241 0.000 0.862 137 L CB 0.628 42.747 42.059 0.100 0.000 1.221 137 L HN 0.433 nan 8.230 nan 0.000 0.430 138 N N 1.909 120.792 118.700 0.306 0.000 2.370 138 N HA 0.383 5.125 4.740 0.004 0.000 0.303 138 N C -0.263 175.371 175.510 0.206 0.000 1.103 138 N CA -0.814 52.375 53.050 0.231 0.000 0.848 138 N CB 1.360 39.921 38.487 0.123 0.000 1.235 138 N HN 0.477 nan 8.380 nan 0.000 0.496 139 N N -0.246 118.502 118.700 0.080 0.000 2.714 139 N HA -0.221 4.521 4.740 0.004 0.000 0.253 139 N C -1.150 174.430 175.510 0.118 0.000 1.024 139 N CA 0.351 53.422 53.050 0.036 0.000 0.726 139 N CB -1.475 37.039 38.487 0.046 0.000 0.908 139 N HN 0.446 nan 8.380 nan 0.000 0.542 140 F N -1.487 118.534 119.950 0.118 0.000 2.541 140 F HA 0.849 5.378 4.527 0.004 0.000 0.331 140 F C -0.283 175.709 175.800 0.320 0.000 1.057 140 F CA -1.402 56.652 58.000 0.090 0.000 0.975 140 F CB 1.079 39.958 39.000 -0.202 0.000 1.246 140 F HN 0.007 nan 8.300 nan 0.000 0.484 141 Y N 1.820 122.412 120.300 0.487 0.000 2.474 141 Y HA 0.455 5.007 4.550 0.005 0.000 0.326 141 Y C -2.957 173.263 175.900 0.532 0.000 1.160 141 Y CA -2.181 56.205 58.100 0.476 0.000 1.056 141 Y CB 2.263 40.891 38.460 0.279 0.000 1.330 141 Y HN 0.522 nan 8.280 nan 0.000 0.447 142 P HA 0.143 nan 4.420 nan 0.000 0.286 142 P C -0.408 176.816 177.300 -0.127 0.000 1.293 142 P CA -0.083 62.535 63.100 -0.804 0.000 0.770 142 P CB 1.088 32.460 31.700 -0.547 0.000 1.206 143 K N -1.065 119.084 120.400 -0.417 0.000 2.305 143 K HA 0.030 4.352 4.320 0.004 0.000 0.199 143 K C -0.061 176.563 176.600 0.039 0.000 1.047 143 K CA 0.560 56.594 56.287 -0.421 0.000 0.976 143 K CB -0.436 31.265 32.500 -1.332 0.000 0.765 143 K HN 0.158 nan 8.250 nan 0.000 0.474 144 D N 1.660 122.027 120.400 -0.054 0.000 2.417 144 D HA 0.202 4.844 4.640 0.004 0.000 0.250 144 D C -0.485 175.855 176.300 0.065 0.000 1.166 144 D CA 0.468 54.453 54.000 -0.026 0.000 0.881 144 D CB 0.992 41.736 40.800 -0.094 0.000 1.164 144 D HN 0.298 nan 8.370 nan 0.000 0.467 145 I N 1.768 122.373 120.570 0.059 0.000 2.842 145 I HA 0.209 4.382 4.170 0.004 0.000 0.297 145 I C -1.704 174.439 176.117 0.043 0.000 1.380 145 I CA -0.673 60.635 61.300 0.014 0.000 1.018 145 I CB 2.058 39.898 38.000 -0.266 0.000 1.311 145 I HN 0.178 nan 8.210 nan 0.000 0.439 146 N N 5.864 124.567 118.700 0.005 0.000 2.258 146 N HA 0.578 5.320 4.740 0.004 0.000 0.299 146 N C -2.031 173.467 175.510 -0.020 0.000 1.047 146 N CA -0.323 52.741 53.050 0.025 0.000 0.814 146 N CB 2.587 41.082 38.487 0.013 0.000 1.413 146 N HN 0.325 nan 8.380 nan 0.000 0.478 147 V N 2.897 122.808 119.914 -0.005 0.000 2.495 147 V HA 0.427 4.549 4.120 0.004 0.000 0.298 147 V C -0.069 175.980 176.094 -0.076 0.000 1.031 147 V CA -0.733 61.511 62.300 -0.094 0.000 0.871 147 V CB 1.655 33.412 31.823 -0.110 0.000 0.988 147 V HN 0.593 nan 8.190 nan 0.000 0.432 148 K N 3.492 123.797 120.400 -0.158 0.000 2.345 148 K HA 0.456 4.779 4.320 0.004 0.000 0.255 148 K C -1.685 174.798 176.600 -0.194 0.000 0.934 148 K CA -0.567 55.671 56.287 -0.083 0.000 0.801 148 K CB 1.434 33.904 32.500 -0.049 0.000 1.137 148 K HN 0.622 nan 8.250 nan 0.000 0.424 149 W N 3.176 124.475 121.300 -0.001 0.000 2.449 149 W HA 0.397 5.059 4.660 0.004 0.000 0.331 149 W C -0.103 176.401 176.519 -0.024 0.000 1.119 149 W CA -0.432 56.913 57.345 -0.001 0.000 1.240 149 W CB 1.302 30.771 29.460 0.016 0.000 1.251 149 W HN 0.277 nan 8.180 nan 0.000 0.576 150 K N 3.140 123.665 120.400 0.208 0.000 2.422 150 K HA 0.608 4.931 4.320 0.004 0.000 0.251 150 K C -1.159 175.440 176.600 -0.003 0.000 0.933 150 K CA -0.895 55.429 56.287 0.062 0.000 0.798 150 K CB 2.341 34.831 32.500 -0.016 0.000 1.238 150 K HN 0.321 nan 8.250 nan 0.000 0.428 151 I N 2.464 122.952 120.570 -0.136 0.000 2.389 151 I HA 0.121 4.293 4.170 0.004 0.000 0.288 151 I C -0.633 175.264 176.117 -0.368 0.000 0.999 151 I CA -0.493 60.581 61.300 -0.376 0.000 1.129 151 I CB 1.615 39.344 38.000 -0.451 0.000 1.288 151 I HN 0.668 nan 8.210 nan 0.000 0.444 152 D N 5.567 125.745 120.400 -0.370 0.000 2.686 152 D HA -0.199 4.443 4.640 0.004 0.000 0.235 152 D C 1.155 177.370 176.300 -0.142 0.000 1.160 152 D CA 1.683 55.556 54.000 -0.212 0.000 0.645 152 D CB -0.846 39.886 40.800 -0.114 0.000 1.039 152 D HN 1.148 nan 8.370 nan 0.000 0.423 153 G N -1.507 107.213 108.800 -0.133 0.000 2.205 153 G HA2 -0.312 3.650 3.960 0.004 0.000 0.261 153 G HA3 -0.312 3.650 3.960 0.004 0.000 0.261 153 G C 0.409 175.267 174.900 -0.069 0.000 0.980 153 G CA 0.512 45.561 45.100 -0.086 0.000 0.632 153 G HN 0.584 nan 8.290 nan 0.000 0.533 154 S N 0.376 116.025 115.700 -0.084 0.000 2.451 154 S HA 0.499 4.971 4.470 0.004 0.000 0.301 154 S C 0.085 174.660 174.600 -0.041 0.000 1.116 154 S CA -0.447 57.718 58.200 -0.059 0.000 1.093 154 S CB 1.898 65.060 63.200 -0.063 0.000 1.017 154 S HN 0.517 nan 8.310 nan 0.000 0.482 155 E N 1.883 122.075 120.200 -0.012 0.000 2.529 155 E HA 0.006 4.359 4.350 0.004 0.000 0.259 155 E C -0.110 176.509 176.600 0.031 0.000 0.966 155 E CA 0.092 56.505 56.400 0.022 0.000 0.937 155 E CB 0.448 30.161 29.700 0.021 0.000 0.923 155 E HN 0.309 nan 8.360 nan 0.000 0.468 156 R N 3.146 123.693 120.500 0.079 0.000 2.480 156 R HA 0.160 4.502 4.340 0.004 0.000 0.306 156 R C -0.091 176.266 176.300 0.094 0.000 0.958 156 R CA -0.086 56.052 56.100 0.064 0.000 0.861 156 R CB 1.053 31.384 30.300 0.052 0.000 1.171 156 R HN 0.669 nan 8.270 nan 0.000 0.445 157 Q N 1.683 121.517 119.800 0.056 0.000 2.471 157 Q HA 0.136 4.479 4.340 0.004 0.000 0.241 157 Q C -0.104 175.916 176.000 0.033 0.000 0.886 157 Q CA -0.075 55.767 55.803 0.064 0.000 0.953 157 Q CB 0.284 29.057 28.738 0.058 0.000 1.108 157 Q HN 0.660 nan 8.270 nan 0.000 0.575 158 N N 0.361 119.067 118.700 0.011 0.000 2.525 158 N HA 0.150 4.892 4.740 0.004 0.000 0.271 158 N C 0.820 176.307 175.510 -0.038 0.000 1.194 158 N CA 1.028 54.075 53.050 -0.005 0.000 0.964 158 N CB 0.826 39.312 38.487 -0.002 0.000 1.126 158 N HN 0.261 nan 8.380 nan 0.000 0.452 159 G N -0.914 107.858 108.800 -0.045 0.000 2.141 159 G HA2 -0.214 3.748 3.960 0.004 0.000 0.242 159 G HA3 -0.214 3.748 3.960 0.004 0.000 0.242 159 G C -0.591 174.228 174.900 -0.136 0.000 0.982 159 G CA 0.286 45.337 45.100 -0.083 0.000 0.662 159 G HN 0.641 nan 8.290 nan 0.000 0.527 160 V N 1.566 121.419 119.914 -0.102 0.000 2.394 160 V HA 0.645 4.768 4.120 0.004 0.000 0.282 160 V C 0.568 176.639 176.094 -0.039 0.000 1.031 160 V CA -0.526 61.708 62.300 -0.110 0.000 0.881 160 V CB 1.698 33.519 31.823 -0.003 0.000 0.982 160 V HN 0.285 nan 8.190 nan 0.000 0.451 161 L N 5.372 126.561 121.223 -0.057 0.000 2.356 161 L HA 0.544 4.887 4.340 0.004 0.000 0.277 161 L C -0.285 176.544 176.870 -0.068 0.000 0.996 161 L CA -0.324 54.493 54.840 -0.037 0.000 0.822 161 L CB 1.870 43.902 42.059 -0.045 0.000 1.256 161 L HN 0.676 nan 8.230 nan 0.000 0.413 162 N N 1.355 119.985 118.700 -0.116 0.000 2.417 162 N HA 0.541 5.284 4.740 0.004 0.000 0.300 162 N C -1.092 174.071 175.510 -0.579 0.000 1.102 162 N CA -0.391 52.422 53.050 -0.396 0.000 0.886 162 N CB 2.163 40.346 38.487 -0.507 0.000 1.203 162 N HN 0.345 nan 8.380 nan 0.000 0.496 163 S N 1.185 116.439 115.700 -0.744 0.000 2.572 163 S HA 0.460 4.933 4.470 0.004 0.000 0.274 163 S C -1.836 172.508 174.600 -0.427 0.000 1.150 163 S CA -0.699 57.251 58.200 -0.417 0.000 0.944 163 S CB 0.696 63.837 63.200 -0.098 0.000 1.071 163 S HN 0.482 nan 8.310 nan 0.000 0.479 164 W N 3.372 124.749 121.300 0.129 0.000 2.606 164 W HA 0.351 5.012 4.660 0.002 0.000 0.332 164 W C 0.622 177.213 176.519 0.120 0.000 1.052 164 W CA -0.809 56.626 57.345 0.150 0.000 1.223 164 W CB 1.596 31.149 29.460 0.154 0.000 1.383 164 W HN 0.773 nan 8.180 nan 0.000 0.524 165 T N -1.095 113.639 114.554 0.300 0.000 2.828 165 T HA 0.132 4.485 4.350 0.004 0.000 0.290 165 T C 0.091 174.919 174.700 0.214 0.000 1.019 165 T CA -0.579 61.632 62.100 0.186 0.000 1.031 165 T CB 1.306 70.225 68.868 0.086 0.000 1.001 165 T HN 0.182 nan 8.240 nan 0.000 0.531 166 D N 0.762 121.235 120.400 0.122 0.000 2.344 166 D HA 0.101 4.744 4.640 0.004 0.000 0.244 166 D C 0.462 176.743 176.300 -0.031 0.000 1.134 166 D CA -0.222 53.841 54.000 0.105 0.000 0.930 166 D CB 0.540 41.375 40.800 0.058 0.000 1.175 166 D HN 0.715 nan 8.370 nan 0.000 0.437 167 Q N 1.030 120.744 119.800 -0.143 0.000 2.304 167 Q HA -0.126 4.216 4.340 0.004 0.000 0.315 167 Q C -0.579 175.250 176.000 -0.284 0.000 1.075 167 Q CA 0.248 55.718 55.803 -0.555 0.000 0.988 167 Q CB 0.374 28.836 28.738 -0.460 0.000 1.146 167 Q HN 0.274 nan 8.270 nan 0.000 0.383 168 D N 1.374 121.594 120.400 -0.299 0.000 2.424 168 D HA -0.035 4.608 4.640 0.004 0.000 0.244 168 D C 0.859 177.094 176.300 -0.109 0.000 1.134 168 D CA 0.656 54.561 54.000 -0.158 0.000 0.881 168 D CB 0.892 41.608 40.800 -0.140 0.000 1.191 168 D HN 0.577 nan 8.370 nan 0.000 0.445 169 S N 2.824 118.490 115.700 -0.057 0.000 2.489 169 S HA -0.087 4.385 4.470 0.004 0.000 0.228 169 S C 1.177 175.762 174.600 -0.025 0.000 0.995 169 S CA 0.586 58.772 58.200 -0.024 0.000 0.934 169 S CB -0.034 63.175 63.200 0.014 0.000 0.771 169 S HN 0.521 nan 8.310 nan 0.000 0.522 170 K N 1.081 121.460 120.400 -0.037 0.000 2.276 170 K HA 0.144 4.466 4.320 0.004 0.000 0.198 170 K C 0.755 177.330 176.600 -0.043 0.000 1.052 170 K CA 0.981 57.250 56.287 -0.031 0.000 0.984 170 K CB 0.074 32.559 32.500 -0.025 0.000 0.836 170 K HN 0.590 nan 8.250 nan 0.000 0.490 171 D N -1.616 118.747 120.400 -0.062 0.000 2.516 171 D HA 0.081 4.723 4.640 0.004 0.000 0.241 171 D C -0.243 175.996 176.300 -0.101 0.000 1.246 171 D CA -0.233 53.726 54.000 -0.069 0.000 0.808 171 D CB 0.472 41.241 40.800 -0.051 0.000 1.147 171 D HN -0.122 nan 8.370 nan 0.000 0.527 172 S N -0.554 115.069 115.700 -0.128 0.000 3.476 172 S HA -0.190 4.282 4.470 0.004 0.000 0.309 172 S C 0.632 175.111 174.600 -0.201 0.000 1.222 172 S CA 1.145 59.241 58.200 -0.173 0.000 0.922 172 S CB -2.613 60.494 63.200 -0.156 0.000 1.023 172 S HN 0.873 nan 8.310 nan 0.000 0.591 173 T N -1.251 113.189 114.554 -0.191 0.000 2.862 173 T HA 0.716 5.068 4.350 0.004 0.000 0.276 173 T C -0.254 174.181 174.700 -0.442 0.000 0.974 173 T CA -0.536 61.478 62.100 -0.143 0.000 0.966 173 T CB 0.878 69.714 68.868 -0.054 0.000 1.072 173 T HN 0.196 nan 8.240 nan 0.000 0.538 174 Y N -0.767 119.324 120.300 -0.348 0.000 2.524 174 Y HA 0.648 5.200 4.550 0.004 0.000 0.344 174 Y C 0.497 175.911 175.900 -0.810 0.000 1.012 174 Y CA -0.840 56.940 58.100 -0.533 0.000 1.068 174 Y CB 2.661 40.746 38.460 -0.625 0.000 1.249 174 Y HN 0.771 nan 8.280 nan 0.000 0.468 175 S N 2.594 118.192 115.700 -0.169 0.000 2.632 175 S HA 0.733 5.205 4.470 0.004 0.000 0.289 175 S C -1.297 173.480 174.600 0.296 0.000 1.115 175 S CA -0.897 57.342 58.200 0.065 0.000 0.889 175 S CB 2.089 65.323 63.200 0.057 0.000 1.116 175 S HN 0.664 nan 8.310 nan 0.000 0.486 176 M N 2.026 121.845 119.600 0.364 0.000 2.520 176 M HA 0.559 5.042 4.480 0.004 0.000 0.283 176 M C -1.761 174.626 176.300 0.146 0.000 1.237 176 M CA -0.420 54.982 55.300 0.170 0.000 0.885 176 M CB 2.102 34.817 32.600 0.191 0.000 1.727 176 M HN 0.777 nan 8.290 nan 0.000 0.468 177 S N 1.473 117.159 115.700 -0.024 0.000 2.521 177 S HA 0.771 5.244 4.470 0.004 0.000 0.295 177 S C -1.166 173.376 174.600 -0.097 0.000 1.098 177 S CA -0.636 57.594 58.200 0.050 0.000 0.999 177 S CB 1.949 65.234 63.200 0.142 0.000 1.034 177 S HN 0.675 nan 8.310 nan 0.000 0.483 178 S N 1.533 117.226 115.700 -0.011 0.000 2.614 178 S HA 0.729 5.201 4.470 0.004 0.000 0.288 178 S C -1.204 173.507 174.600 0.185 0.000 1.137 178 S CA -0.383 57.882 58.200 0.107 0.000 0.992 178 S CB 1.372 64.728 63.200 0.260 0.000 1.026 178 S HN 0.832 nan 8.310 nan 0.000 0.486 179 T N 4.740 119.310 114.554 0.027 0.000 2.840 179 T HA 0.465 4.818 4.350 0.004 0.000 0.287 179 T C -1.171 173.331 174.700 -0.330 0.000 0.991 179 T CA -0.407 61.617 62.100 -0.127 0.000 0.964 179 T CB 1.151 69.941 68.868 -0.130 0.000 0.954 179 T HN 0.517 nan 8.240 nan 0.000 0.438 180 L N 3.917 124.745 121.223 -0.659 0.000 2.280 180 L HA 0.641 4.984 4.340 0.004 0.000 0.287 180 L C -0.387 176.221 176.870 -0.437 0.000 1.023 180 L CA 0.207 54.587 54.840 -0.768 0.000 0.819 180 L CB 1.082 42.280 42.059 -1.435 0.000 1.212 180 L HN 0.574 nan 8.230 nan 0.000 0.420 181 T N 6.800 121.185 114.554 -0.282 0.000 2.779 181 T HA 0.722 5.074 4.350 0.004 0.000 0.280 181 T C -0.338 174.285 174.700 -0.128 0.000 0.987 181 T CA -0.344 61.642 62.100 -0.191 0.000 0.966 181 T CB 0.951 69.733 68.868 -0.144 0.000 0.933 181 T HN 0.573 nan 8.240 nan 0.000 0.442 182 L N 0.431 121.598 121.223 -0.094 0.000 2.194 182 L HA 0.865 5.208 4.340 0.004 0.000 0.248 182 L C 0.472 177.337 176.870 -0.009 0.000 1.071 182 L CA -1.482 53.345 54.840 -0.022 0.000 0.901 182 L CB 0.642 42.729 42.059 0.048 0.000 1.497 182 L HN 0.537 nan 8.230 nan 0.000 0.442 183 T N -3.260 111.313 114.554 0.032 0.000 2.868 183 T HA 0.204 4.556 4.350 0.004 0.000 0.292 183 T C 0.770 175.515 174.700 0.076 0.000 1.028 183 T CA -0.226 61.894 62.100 0.034 0.000 1.059 183 T CB 1.309 70.200 68.868 0.039 0.000 0.991 183 T HN 0.850 nan 8.240 nan 0.000 0.531 184 K N 0.497 120.933 120.400 0.060 0.000 2.063 184 K HA -0.221 4.101 4.320 0.004 0.000 0.208 184 K C 1.709 178.398 176.600 0.148 0.000 1.048 184 K CA 1.744 58.096 56.287 0.108 0.000 0.928 184 K CB -0.384 32.156 32.500 0.066 0.000 0.713 184 K HN 0.725 nan 8.250 nan 0.000 0.442 185 D N 1.050 121.506 120.400 0.093 0.000 2.127 185 D HA -0.247 4.396 4.640 0.004 0.000 0.190 185 D C 1.798 178.158 176.300 0.100 0.000 1.000 185 D CA 1.740 55.786 54.000 0.076 0.000 0.839 185 D CB -0.083 40.747 40.800 0.050 0.000 0.955 185 D HN 0.454 nan 8.370 nan 0.000 0.446 186 E N -1.598 118.681 120.200 0.132 0.000 2.106 186 E HA -0.214 4.139 4.350 0.004 0.000 0.192 186 E C 2.225 178.999 176.600 0.290 0.000 0.984 186 E CA 0.591 57.101 56.400 0.185 0.000 0.806 186 E CB -0.344 29.471 29.700 0.191 0.000 0.750 186 E HN 0.389 nan 8.360 nan 0.000 0.458 187 Y N 1.647 122.049 120.300 0.169 0.000 2.181 187 Y HA -0.160 4.392 4.550 0.003 0.000 0.288 187 Y C 1.589 177.626 175.900 0.228 0.000 1.146 187 Y CA 2.035 60.269 58.100 0.223 0.000 1.164 187 Y CB 0.021 38.514 38.460 0.054 0.000 0.982 187 Y HN 0.067 nan 8.280 nan 0.000 0.515 188 E N -0.325 119.907 120.200 0.054 0.000 2.427 188 E HA -0.081 4.271 4.350 0.004 0.000 0.196 188 E C 1.731 178.274 176.600 -0.095 0.000 1.028 188 E CA 0.217 56.576 56.400 -0.068 0.000 0.864 188 E CB -0.022 29.697 29.700 0.032 0.000 0.813 188 E HN 0.483 nan 8.360 nan 0.000 0.514 189 R N 0.199 120.638 120.500 -0.101 0.000 2.317 189 R HA 0.102 4.444 4.340 0.004 0.000 0.208 189 R C 0.321 176.278 176.300 -0.571 0.000 0.914 189 R CA 0.315 56.245 56.100 -0.283 0.000 1.060 189 R CB 0.309 30.421 30.300 -0.313 0.000 1.015 189 R HN 0.161 nan 8.270 nan 0.000 0.498 190 H N -2.085 116.939 119.070 -0.076 0.000 2.941 190 H HA 0.183 4.741 4.556 0.004 0.000 0.344 190 H C -0.008 175.206 175.328 -0.191 0.000 1.235 190 H CA -0.716 55.238 56.048 -0.157 0.000 1.149 190 H CB 1.908 31.526 29.762 -0.240 0.000 1.885 190 H HN -0.164 nan 8.280 nan 0.000 0.558 191 N N -0.507 118.116 118.700 -0.130 0.000 2.594 191 N HA -0.061 4.681 4.740 0.004 0.000 0.237 191 N C -0.118 175.260 175.510 -0.220 0.000 1.057 191 N CA 0.279 53.263 53.050 -0.112 0.000 0.883 191 N CB 0.722 39.163 38.487 -0.078 0.000 1.538 191 N HN 0.322 nan 8.380 nan 0.000 0.451 192 S N 0.241 115.701 115.700 -0.400 0.000 2.422 192 S HA 0.392 4.865 4.470 0.004 0.000 0.298 192 S C -1.493 172.682 174.600 -0.709 0.000 1.118 192 S CA -0.450 57.503 58.200 -0.413 0.000 1.083 192 S CB -0.356 62.690 63.200 -0.256 0.000 0.971 192 S HN 0.205 nan 8.310 nan 0.000 0.478 193 Y N 2.753 122.781 120.300 -0.455 0.000 2.341 193 Y HA 0.470 5.022 4.550 0.003 0.000 0.338 193 Y C 0.595 176.403 175.900 -0.153 0.000 0.965 193 Y CA -0.746 57.188 58.100 -0.277 0.000 1.108 193 Y CB 2.275 40.538 38.460 -0.328 0.000 1.180 193 Y HN 0.447 nan 8.280 nan 0.000 0.458 194 T N 2.804 117.436 114.554 0.129 0.000 2.886 194 T HA 0.484 4.836 4.350 0.004 0.000 0.292 194 T C -1.047 173.561 174.700 -0.154 0.000 1.012 194 T CA -0.739 61.361 62.100 -0.001 0.000 0.982 194 T CB 0.678 69.511 68.868 -0.058 0.000 1.018 194 T HN 0.790 nan 8.240 nan 0.000 0.451 195 c N 2.100 120.459 118.600 -0.402 0.000 2.408 195 c HA 0.827 5.400 4.570 0.004 0.000 0.321 195 c C -0.506 173.327 174.090 -0.427 0.000 1.245 195 c CA -0.785 55.068 56.329 -0.793 0.000 1.523 195 c CB 0.380 42.079 42.510 -1.352 0.000 2.178 195 c HN 0.924 nan 8.230 nan 0.000 0.488 196 E N 1.940 121.921 120.200 -0.365 0.000 2.191 196 E HA 0.613 4.965 4.350 0.004 0.000 0.263 196 E C -0.650 175.835 176.600 -0.192 0.000 0.881 196 E CA -0.326 55.947 56.400 -0.211 0.000 0.757 196 E CB 2.164 31.777 29.700 -0.145 0.000 1.147 196 E HN 0.979 nan 8.360 nan 0.000 0.414 197 A N 2.769 125.498 122.820 -0.152 0.000 2.271 197 A HA 0.474 4.796 4.320 0.004 0.000 0.317 197 A C -0.242 177.295 177.584 -0.079 0.000 1.245 197 A CA -0.523 51.435 52.037 -0.132 0.000 0.857 197 A CB 0.953 19.860 19.000 -0.155 0.000 1.175 197 A HN 0.468 nan 8.150 nan 0.000 0.512 198 T N 3.511 118.030 114.554 -0.058 0.000 2.744 198 T HA 0.470 4.823 4.350 0.004 0.000 0.291 198 T C -0.486 174.224 174.700 0.017 0.000 0.957 198 T CA 0.105 62.191 62.100 -0.024 0.000 1.002 198 T CB 0.007 68.858 68.868 -0.029 0.000 0.919 198 T HN 0.703 nan 8.240 nan 0.000 0.468 199 H N 1.937 120.951 119.070 -0.094 0.000 2.961 199 H HA 0.275 4.834 4.556 0.004 0.000 0.371 199 H C 0.897 176.196 175.328 -0.049 0.000 1.190 199 H CA -0.716 55.273 56.048 -0.099 0.000 1.138 199 H CB 1.832 31.510 29.762 -0.140 0.000 1.816 199 H HN 0.610 nan 8.280 nan 0.000 0.551 200 K N 1.147 121.216 120.400 -0.552 0.000 2.189 200 K HA -0.165 4.157 4.320 0.004 0.000 0.207 200 K C 1.105 177.630 176.600 -0.125 0.000 1.046 200 K CA 2.425 58.516 56.287 -0.326 0.000 0.928 200 K CB -0.129 32.146 32.500 -0.374 0.000 0.720 200 K HN 0.612 nan 8.250 nan 0.000 0.458 201 T N -1.568 112.990 114.554 0.007 0.000 3.160 201 T HA 0.025 4.377 4.350 0.004 0.000 0.257 201 T C 0.597 175.354 174.700 0.096 0.000 1.147 201 T CA 0.156 62.339 62.100 0.137 0.000 1.064 201 T CB -0.215 68.832 68.868 0.297 0.000 0.949 201 T HN 0.272 nan 8.240 nan 0.000 0.526 202 S N 0.071 115.809 115.700 0.064 0.000 2.564 202 S HA 0.499 4.971 4.470 0.004 0.000 0.274 202 S C 0.632 175.240 174.600 0.014 0.000 1.124 202 S CA -0.240 57.983 58.200 0.038 0.000 0.869 202 S CB 1.714 64.938 63.200 0.040 0.000 1.105 202 S HN 0.253 nan 8.310 nan 0.000 0.472 203 T N -1.164 113.394 114.554 0.008 0.000 3.081 203 T HA 0.326 4.678 4.350 0.004 0.000 0.250 203 T C 0.470 175.167 174.700 -0.005 0.000 1.100 203 T CA 0.102 62.201 62.100 -0.001 0.000 1.038 203 T CB -0.264 68.604 68.868 0.000 0.000 0.962 203 T HN 0.522 nan 8.240 nan 0.000 0.516 204 S N 1.867 117.565 115.700 -0.003 0.000 2.570 204 S HA 0.637 5.110 4.470 0.004 0.000 0.286 204 S C -2.892 171.701 174.600 -0.012 0.000 1.099 204 S CA -1.266 56.928 58.200 -0.010 0.000 0.913 204 S CB 1.818 65.012 63.200 -0.010 0.000 1.085 204 S HN 0.089 nan 8.310 nan 0.000 0.480 205 P HA 0.165 nan 4.420 nan 0.000 0.267 205 P C -0.786 176.493 177.300 -0.035 0.000 1.200 205 P CA -0.018 63.062 63.100 -0.033 0.000 0.772 205 P CB 0.225 31.897 31.700 -0.047 0.000 0.855 206 I N 2.203 122.747 120.570 -0.043 0.000 2.416 206 I HA 0.138 4.311 4.170 0.004 0.000 0.288 206 I C -0.103 175.971 176.117 -0.072 0.000 1.051 206 I CA -0.337 60.935 61.300 -0.046 0.000 1.375 206 I CB 0.741 38.714 38.000 -0.046 0.000 1.407 206 I HN -0.025 nan 8.210 nan 0.000 0.516 207 V N 7.426 127.301 119.914 -0.063 0.000 2.444 207 V HA 0.418 4.541 4.120 0.004 0.000 0.294 207 V C -0.041 176.012 176.094 -0.069 0.000 1.022 207 V CA -0.819 61.433 62.300 -0.080 0.000 0.850 207 V CB 1.759 33.544 31.823 -0.064 0.000 0.992 207 V HN 0.574 nan 8.190 nan 0.000 0.426 208 K N 2.965 123.313 120.400 -0.087 0.000 2.259 208 K HA 0.833 5.156 4.320 0.004 0.000 0.252 208 K C -0.366 176.216 176.600 -0.029 0.000 0.936 208 K CA -0.317 55.937 56.287 -0.054 0.000 0.810 208 K CB 2.395 34.857 32.500 -0.063 0.000 1.143 208 K HN 0.905 nan 8.250 nan 0.000 0.427 209 S N 0.807 116.521 115.700 0.025 0.000 2.656 209 S HA 0.821 5.294 4.470 0.004 0.000 0.273 209 S C -1.065 173.650 174.600 0.191 0.000 1.168 209 S CA -0.940 57.302 58.200 0.069 0.000 0.817 209 S CB 1.256 64.442 63.200 -0.024 0.000 1.146 209 S HN 0.503 nan 8.310 nan 0.000 0.475 210 F N -0.918 119.093 119.950 0.100 0.000 2.619 210 F HA 0.693 5.222 4.527 0.004 0.000 0.308 210 F C -1.305 174.588 175.800 0.155 0.000 1.097 210 F CA -1.052 57.008 58.000 0.100 0.000 0.953 210 F CB 0.867 39.926 39.000 0.098 0.000 1.287 210 F HN 0.671 nan 8.300 nan 0.000 0.446 211 N N 2.260 121.057 118.700 0.162 0.000 2.473 211 N HA 0.314 5.056 4.740 0.004 0.000 0.291 211 N C 0.622 176.317 175.510 0.309 0.000 1.083 211 N CA -1.019 52.080 53.050 0.082 0.000 0.951 211 N CB 1.997 40.512 38.487 0.047 0.000 1.164 211 N HN 0.739 nan 8.380 nan 0.000 0.480 212 R N 1.886 122.540 120.500 0.257 0.000 2.127 212 R HA -0.162 4.180 4.340 0.004 0.000 0.238 212 R C 0.810 177.237 176.300 0.212 0.000 1.134 212 R CA 1.637 57.936 56.100 0.332 0.000 0.975 212 R CB -0.140 30.194 30.300 0.056 0.000 0.865 212 R HN 0.680 nan 8.270 nan 0.000 0.447 213 N N 0.745 119.521 118.700 0.127 0.000 2.314 213 N HA -0.036 4.706 4.740 0.004 0.000 0.200 213 N C -0.631 174.933 175.510 0.091 0.000 1.135 213 N CA 0.015 53.118 53.050 0.087 0.000 0.835 213 N CB 0.004 38.517 38.487 0.043 0.000 0.989 213 N HN 0.140 nan 8.380 nan 0.000 0.478 214 E N 0.118 120.396 120.200 0.129 0.000 2.422 214 E HA 0.090 4.443 4.350 0.004 0.000 0.260 214 E C -0.323 176.326 176.600 0.083 0.000 1.108 214 E CA -0.020 56.444 56.400 0.106 0.000 0.943 214 E CB 1.277 31.059 29.700 0.136 0.000 0.961 214 E HN 0.284 nan 8.360 nan 0.000 0.443 215 C N 0.000 119.337 119.300 0.061 0.000 2.653 215 C HA 0.000 4.462 4.460 0.004 0.000 0.325 215 C CA 0.000 59.046 59.018 0.047 0.000 1.963 215 C CB 0.000 27.763 27.740 0.039 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568