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 2c1p_1_L DATA FIRST_RESID 2 DATA SEQUENCE LVMTQSPLTL SVTIGQPASI ScKSSSNGKT YLNWLLQRPG QSPKRLIYLV DATA SEQUENCE SKLDSGDPDR FTGSGSGTDF TLKISRVEAE DLGIYYcVQG SHFPPTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.827 176.870 -0.072 0.000 1.165 2 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 2 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 3 V N 5.820 125.697 119.914 -0.062 0.000 2.432 3 V HA 0.514 4.634 4.120 -0.000 0.000 0.275 3 V C 0.403 176.484 176.094 -0.022 0.000 1.043 3 V CA -0.407 61.876 62.300 -0.029 0.000 0.925 3 V CB 1.576 33.388 31.823 -0.017 0.000 0.985 3 V HN 0.621 nan 8.190 nan 0.000 0.466 4 M N 3.937 123.529 119.600 -0.012 0.000 2.268 4 M HA 0.459 4.939 4.480 -0.000 0.000 0.344 4 M C -0.231 176.078 176.300 0.016 0.000 1.106 4 M CA -0.231 55.062 55.300 -0.012 0.000 1.010 4 M CB 1.403 33.978 32.600 -0.042 0.000 1.649 4 M HN 0.532 nan 8.290 nan 0.000 0.443 5 T N 3.633 118.202 114.554 0.027 0.000 2.809 5 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 5 T C -0.206 174.530 174.700 0.060 0.000 0.992 5 T CA -0.667 61.458 62.100 0.042 0.000 0.957 5 T CB 1.479 70.371 68.868 0.040 0.000 0.942 5 T HN 0.489 nan 8.240 nan 0.000 0.439 6 Q N 1.528 121.370 119.800 0.069 0.000 2.274 6 Q HA 0.720 5.059 4.340 -0.000 0.000 0.260 6 Q C -0.554 175.500 176.000 0.090 0.000 0.974 6 Q CA -0.794 55.070 55.803 0.102 0.000 0.876 6 Q CB 2.123 30.932 28.738 0.119 0.000 1.297 6 Q HN 0.586 nan 8.270 nan 0.000 0.446 7 S N 2.106 117.870 115.700 0.106 0.000 2.548 7 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 7 S C -2.638 172.008 174.600 0.076 0.000 1.129 7 S CA -1.426 56.818 58.200 0.073 0.000 0.931 7 S CB 1.479 64.715 63.200 0.060 0.000 1.068 7 S HN 0.390 nan 8.310 nan 0.000 0.480 8 P HA 0.262 nan 4.420 nan 0.000 0.282 8 P C 0.935 178.252 177.300 0.028 0.000 1.287 8 P CA -0.671 62.447 63.100 0.030 0.000 0.792 8 P CB 0.664 32.374 31.700 0.017 0.000 1.163 9 L N 0.282 121.508 121.223 0.005 0.000 2.046 9 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 9 L C 0.765 177.629 176.870 -0.010 0.000 1.077 9 L CA 2.394 57.228 54.840 -0.010 0.000 0.747 9 L CB -1.155 40.881 42.059 -0.037 0.000 0.896 9 L HN 0.627 nan 8.230 nan 0.000 0.432 10 T N -2.083 112.466 114.554 -0.010 0.000 2.921 10 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 10 T C -0.950 173.765 174.700 0.025 0.000 1.013 10 T CA -0.580 61.524 62.100 0.006 0.000 0.990 10 T CB 1.589 70.442 68.868 -0.025 0.000 1.023 10 T HN 0.100 nan 8.240 nan 0.000 0.447 11 L N 2.820 124.072 121.223 0.048 0.000 2.280 11 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 11 L C -0.073 176.839 176.870 0.070 0.000 1.023 11 L CA -0.057 54.809 54.840 0.045 0.000 0.819 11 L CB 1.401 43.475 42.059 0.024 0.000 1.212 11 L HN 0.859 nan 8.230 nan 0.000 0.420 12 S N 4.372 120.120 115.700 0.080 0.000 2.528 12 S HA 0.663 5.133 4.470 -0.000 0.000 0.277 12 S C -0.311 174.334 174.600 0.075 0.000 1.297 12 S CA -0.391 57.882 58.200 0.121 0.000 1.052 12 S CB 0.954 64.254 63.200 0.167 0.000 0.917 12 S HN 0.641 nan 8.310 nan 0.000 0.492 13 V N 0.202 120.157 119.914 0.069 0.000 3.159 13 V HA 0.951 5.071 4.120 -0.000 0.000 0.308 13 V C -0.439 175.669 176.094 0.024 0.000 1.190 13 V CA -1.092 61.227 62.300 0.031 0.000 1.037 13 V CB 1.823 33.654 31.823 0.014 0.000 1.060 13 V HN 0.833 nan 8.190 nan 0.000 0.437 14 T N 0.231 114.787 114.554 0.003 0.000 2.841 14 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 14 T C -0.274 174.417 174.700 -0.014 0.000 0.991 14 T CA -0.617 61.480 62.100 -0.006 0.000 0.966 14 T CB 1.243 70.104 68.868 -0.010 0.000 0.962 14 T HN 0.788 nan 8.240 nan 0.000 0.438 15 I N 2.940 123.503 120.570 -0.012 0.000 2.906 15 I HA 0.166 4.335 4.170 -0.000 0.000 0.301 15 I C 1.755 177.858 176.117 -0.023 0.000 1.221 15 I CA 1.980 63.271 61.300 -0.015 0.000 1.435 15 I CB -0.585 37.408 38.000 -0.011 0.000 1.345 15 I HN 1.266 nan 8.210 nan 0.000 0.558 16 G N 5.121 113.902 108.800 -0.032 0.000 2.213 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 16 G C 0.353 175.226 174.900 -0.045 0.000 0.991 16 G CA -0.361 44.717 45.100 -0.037 0.000 0.629 16 G HN 0.536 nan 8.290 nan 0.000 0.517 17 Q N 0.595 120.367 119.800 -0.046 0.000 2.195 17 Q HA 0.559 4.899 4.340 -0.000 0.000 0.250 17 Q C -2.550 173.408 176.000 -0.071 0.000 0.988 17 Q CA -1.765 54.008 55.803 -0.050 0.000 0.911 17 Q CB 1.116 29.832 28.738 -0.036 0.000 1.258 17 Q HN 0.221 nan 8.270 nan 0.000 0.475 18 P HA 0.318 nan 4.420 nan 0.000 0.274 18 P C -1.465 175.776 177.300 -0.098 0.000 1.231 18 P CA -0.128 62.914 63.100 -0.097 0.000 0.790 18 P CB 0.774 32.425 31.700 -0.082 0.000 0.951 19 A N 0.965 123.704 122.820 -0.134 0.000 2.486 19 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 19 A C -0.964 176.521 177.584 -0.165 0.000 1.048 19 A CA -0.464 51.493 52.037 -0.134 0.000 0.696 19 A CB 1.444 20.354 19.000 -0.151 0.000 1.278 19 A HN 0.371 nan 8.150 nan 0.000 0.405 20 S N 1.296 116.916 115.700 -0.133 0.000 2.547 20 S HA 0.780 5.250 4.470 -0.000 0.000 0.281 20 S C -1.121 173.414 174.600 -0.110 0.000 1.118 20 S CA -0.469 57.649 58.200 -0.136 0.000 0.947 20 S CB 0.524 63.674 63.200 -0.084 0.000 1.053 20 S HN 0.594 nan 8.310 nan 0.000 0.482 21 I N 2.795 123.282 120.570 -0.139 0.000 2.509 21 I HA 0.461 4.630 4.170 -0.000 0.000 0.293 21 I C -0.052 176.145 176.117 0.133 0.000 1.020 21 I CA -0.715 60.570 61.300 -0.026 0.000 1.088 21 I CB 2.236 40.190 38.000 -0.077 0.000 1.267 21 I HN 0.560 nan 8.210 nan 0.000 0.430 22 S N 4.581 120.410 115.700 0.215 0.000 2.475 22 S HA 0.572 5.042 4.470 -0.000 0.000 0.298 22 S C -1.040 173.763 174.600 0.337 0.000 1.119 22 S CA -0.419 57.940 58.200 0.264 0.000 1.085 22 S CB 1.299 64.586 63.200 0.146 0.000 1.028 22 S HN 0.767 nan 8.310 nan 0.000 0.489 23 c N 5.842 124.656 118.600 0.357 0.000 2.446 23 c HA 0.699 5.269 4.570 -0.000 0.000 0.329 23 c C -1.021 173.215 174.090 0.242 0.000 1.166 23 c CA -0.583 55.868 56.329 0.203 0.000 1.341 23 c CB -0.118 42.352 42.510 -0.068 0.000 1.970 23 c HN 1.021 nan 8.230 nan 0.000 0.452 24 K N 3.389 123.883 120.400 0.157 0.000 2.318 24 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 24 K C -0.502 176.169 176.600 0.118 0.000 0.942 24 K CA -0.252 56.133 56.287 0.163 0.000 0.808 24 K CB 2.236 34.795 32.500 0.099 0.000 1.189 24 K HN 0.790 nan 8.250 nan 0.000 0.428 25 S N -0.746 115.038 115.700 0.141 0.000 2.532 25 S HA 0.175 4.644 4.470 -0.000 0.000 0.301 25 S C 0.874 175.499 174.600 0.041 0.000 1.083 25 S CA -0.716 57.530 58.200 0.077 0.000 1.025 25 S CB 1.683 64.948 63.200 0.109 0.000 1.056 25 S HN 0.637 nan 8.310 nan 0.000 0.494 26 S N 1.194 116.888 115.700 -0.009 0.000 2.423 26 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 26 S C 1.227 175.806 174.600 -0.036 0.000 1.014 26 S CA 1.001 59.185 58.200 -0.027 0.000 0.965 26 S CB -0.661 62.509 63.200 -0.051 0.000 0.785 26 S HN 1.439 nan 8.310 nan 0.000 0.495 27 S N 0.329 116.054 115.700 0.043 0.000 2.648 27 S HA 0.101 4.571 4.470 -0.000 0.000 0.270 27 S C 0.760 175.383 174.600 0.039 0.000 1.034 27 S CA 0.030 58.250 58.200 0.034 0.000 1.376 27 S CB -0.746 62.468 63.200 0.024 0.000 1.227 27 S HN 0.561 nan 8.310 nan 0.000 0.676 28 N N 2.006 120.742 118.700 0.059 0.000 2.336 28 N HA 0.360 5.100 4.740 -0.000 0.000 0.189 28 N C 1.355 176.885 175.510 0.034 0.000 1.113 28 N CA 0.876 53.959 53.050 0.056 0.000 0.858 28 N CB -0.052 38.490 38.487 0.091 0.000 0.970 28 N HN 0.795 nan 8.380 nan 0.000 0.471 29 G N -0.524 108.289 108.800 0.021 0.000 2.194 29 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 29 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 29 G C -0.195 174.680 174.900 -0.040 0.000 0.987 29 G CA 0.165 45.263 45.100 -0.003 0.000 0.635 29 G HN 0.481 nan 8.290 nan 0.000 0.520 30 K N 0.434 120.784 120.400 -0.084 0.000 2.095 30 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 30 K C -0.588 175.834 176.600 -0.297 0.000 0.977 30 K CA -0.272 55.869 56.287 -0.245 0.000 0.900 30 K CB 1.333 33.568 32.500 -0.441 0.000 1.060 30 K HN 0.047 nan 8.250 nan 0.000 0.449 31 T N 2.141 116.497 114.554 -0.330 0.000 2.864 31 T HA 0.222 4.572 4.350 -0.000 0.000 0.310 31 T C -0.982 173.525 174.700 -0.322 0.000 1.040 31 T CA -0.579 61.413 62.100 -0.181 0.000 0.977 31 T CB -0.027 68.866 68.868 0.042 0.000 0.976 31 T HN 0.295 nan 8.240 nan 0.000 0.459 32 Y N 3.790 124.066 120.300 -0.040 0.000 2.568 32 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 32 Y C 0.120 175.913 175.900 -0.178 0.000 1.245 32 Y CA -0.755 57.297 58.100 -0.080 0.000 1.667 32 Y CB -0.130 38.287 38.460 -0.073 0.000 1.568 32 Y HN 0.465 nan 8.280 nan 0.000 0.471 33 L N 3.095 124.219 121.223 -0.166 0.000 2.438 33 L HA 0.600 4.940 4.340 -0.000 0.000 0.270 33 L C -1.483 175.242 176.870 -0.241 0.000 0.972 33 L CA -0.500 54.121 54.840 -0.364 0.000 0.831 33 L CB 1.164 42.730 42.059 -0.821 0.000 1.273 33 L HN 0.328 nan 8.230 nan 0.000 0.405 34 N N 3.056 121.604 118.700 -0.254 0.000 2.380 34 N HA 0.567 5.306 4.740 -0.000 0.000 0.290 34 N C -1.938 173.478 175.510 -0.157 0.000 1.236 34 N CA -0.316 52.689 53.050 -0.075 0.000 0.780 34 N CB 1.546 40.044 38.487 0.018 0.000 1.438 34 N HN 0.464 nan 8.380 nan 0.000 0.491 35 W N 0.576 121.919 121.300 0.070 0.000 2.702 35 W HA 0.612 5.272 4.660 -0.000 0.000 0.331 35 W C -0.999 175.602 176.519 0.136 0.000 1.049 35 W CA -0.525 56.895 57.345 0.125 0.000 1.230 35 W CB 1.084 30.630 29.460 0.144 0.000 1.408 35 W HN 0.135 nan 8.180 nan 0.000 0.492 36 L N 4.118 125.599 121.223 0.430 0.000 2.370 36 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 36 L C -0.885 176.110 176.870 0.209 0.000 1.002 36 L CA -1.124 53.883 54.840 0.279 0.000 0.818 36 L CB 1.304 43.516 42.059 0.255 0.000 1.325 36 L HN 0.254 nan 8.230 nan 0.000 0.418 37 L N 2.056 123.276 121.223 -0.005 0.000 2.333 37 L HA 0.614 4.954 4.340 -0.000 0.000 0.280 37 L C -0.582 176.205 176.870 -0.139 0.000 1.004 37 L CA -0.043 54.613 54.840 -0.308 0.000 0.820 37 L CB 1.582 43.345 42.059 -0.494 0.000 1.247 37 L HN 0.778 nan 8.230 nan 0.000 0.416 38 Q N 5.187 124.921 119.800 -0.111 0.000 2.381 38 Q HA 0.457 4.797 4.340 -0.000 0.000 0.263 38 Q C -0.848 175.117 176.000 -0.058 0.000 1.030 38 Q CA -0.597 55.196 55.803 -0.015 0.000 0.772 38 Q CB 0.866 29.676 28.738 0.120 0.000 1.232 38 Q HN 0.711 nan 8.270 nan 0.000 0.476 39 R N 3.462 123.930 120.500 -0.053 0.000 2.615 39 R HA 0.296 4.636 4.340 -0.000 0.000 0.270 39 R C -2.281 174.015 176.300 -0.007 0.000 1.081 39 R CA -1.710 54.371 56.100 -0.033 0.000 1.154 39 R CB 0.079 30.368 30.300 -0.018 0.000 1.063 39 R HN 0.509 nan 8.270 nan 0.000 0.519 40 P HA -0.099 nan 4.420 nan 0.000 0.260 40 P C 0.395 177.702 177.300 0.011 0.000 1.172 40 P CA 1.207 64.315 63.100 0.014 0.000 0.760 40 P CB 0.320 32.032 31.700 0.018 0.000 0.773 41 G N 1.344 110.152 108.800 0.013 0.000 2.180 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 41 G C 0.170 175.072 174.900 0.003 0.000 0.989 41 G CA -0.029 45.076 45.100 0.009 0.000 0.692 41 G HN 0.526 nan 8.290 nan 0.000 0.526 42 Q N -0.318 119.483 119.800 0.002 0.000 2.306 42 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 42 Q C 0.047 176.043 176.000 -0.007 0.000 1.053 42 Q CA -0.525 55.276 55.803 -0.003 0.000 0.879 42 Q CB 1.577 30.311 28.738 -0.005 0.000 1.344 42 Q HN 0.186 nan 8.270 nan 0.000 0.464 43 S N 1.744 117.437 115.700 -0.011 0.000 2.562 43 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 43 S C -2.165 172.427 174.600 -0.012 0.000 1.281 43 S CA -0.854 57.336 58.200 -0.017 0.000 1.045 43 S CB 0.534 63.724 63.200 -0.018 0.000 0.962 43 S HN 0.305 nan 8.310 nan 0.000 0.503 44 P HA 0.114 nan 4.420 nan 0.000 0.269 44 P C -0.711 176.595 177.300 0.010 0.000 1.211 44 P CA -0.044 63.063 63.100 0.010 0.000 0.781 44 P CB 0.365 32.064 31.700 -0.003 0.000 0.877 45 K N 1.703 122.113 120.400 0.018 0.000 2.615 45 K HA 0.264 4.584 4.320 -0.000 0.000 0.249 45 K C -0.624 175.992 176.600 0.027 0.000 0.977 45 K CA -0.760 55.532 56.287 0.008 0.000 0.833 45 K CB 1.329 33.819 32.500 -0.018 0.000 1.208 45 K HN 0.285 nan 8.250 nan 0.000 0.443 46 R N 4.801 125.327 120.500 0.044 0.000 2.489 46 R HA 0.094 4.434 4.340 -0.000 0.000 0.287 46 R C 0.314 176.649 176.300 0.057 0.000 1.053 46 R CA 0.247 56.395 56.100 0.079 0.000 1.036 46 R CB 0.435 30.776 30.300 0.068 0.000 0.966 46 R HN 0.719 nan 8.270 nan 0.000 0.432 47 L N 4.878 126.150 121.223 0.082 0.000 2.577 47 L HA 0.315 4.655 4.340 -0.000 0.000 0.225 47 L C 0.331 177.267 176.870 0.111 0.000 1.053 47 L CA 0.209 55.048 54.840 -0.002 0.000 0.866 47 L CB 0.378 42.315 42.059 -0.202 0.000 1.132 47 L HN 0.556 nan 8.230 nan 0.000 0.486 48 I N -0.301 120.405 120.570 0.226 0.000 2.656 48 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 48 I C -1.357 174.967 176.117 0.345 0.000 1.144 48 I CA -0.906 60.557 61.300 0.272 0.000 1.038 48 I CB 2.348 40.510 38.000 0.270 0.000 1.244 48 I HN -0.091 nan 8.210 nan 0.000 0.420 49 Y N 3.535 123.898 120.300 0.106 0.000 2.545 49 Y HA 0.734 5.284 4.550 -0.000 0.000 0.348 49 Y C 0.065 175.993 175.900 0.046 0.000 1.002 49 Y CA -2.037 56.103 58.100 0.067 0.000 1.039 49 Y CB 1.064 39.553 38.460 0.049 0.000 1.271 49 Y HN 0.486 nan 8.280 nan 0.000 0.467 50 L N 2.594 123.823 121.223 0.010 0.000 3.597 50 L HA -0.378 3.962 4.340 -0.000 0.000 0.440 50 L C 0.627 177.443 176.870 -0.091 0.000 1.277 50 L CA 0.610 55.379 54.840 -0.119 0.000 0.852 50 L CB -1.930 40.015 42.059 -0.189 0.000 1.708 50 L HN 0.927 nan 8.230 nan 0.000 0.885 51 V N -2.971 116.944 119.914 0.001 0.000 0.481 51 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 51 V C 1.422 177.608 176.094 0.153 0.000 2.400 51 V CA 2.622 65.007 62.300 0.140 0.000 3.646 51 V CB -1.261 30.683 31.823 0.201 0.000 0.927 51 V HN 0.896 nan 8.190 nan 0.000 0.973 52 S N -1.723 113.990 115.700 0.022 0.000 2.733 52 S HA 0.345 4.815 4.470 -0.000 0.000 0.247 52 S C 0.079 174.628 174.600 -0.085 0.000 1.043 52 S CA -0.220 57.982 58.200 0.003 0.000 1.066 52 S CB 0.361 63.566 63.200 0.008 0.000 1.045 52 S HN 0.719 nan 8.310 nan 0.000 0.586 53 K N 1.685 121.934 120.400 -0.253 0.000 2.258 53 K HA 0.401 4.720 4.320 -0.000 0.000 0.284 53 K C -1.019 175.469 176.600 -0.185 0.000 1.051 53 K CA -0.592 55.456 56.287 -0.397 0.000 0.923 53 K CB 1.038 32.900 32.500 -1.062 0.000 1.046 53 K HN 0.179 nan 8.250 nan 0.000 0.474 54 L N 3.570 124.793 121.223 0.000 0.000 2.305 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.281 54 L C -0.176 176.831 176.870 0.228 0.000 1.085 54 L CA 0.172 55.083 54.840 0.117 0.000 0.813 54 L CB 0.669 42.784 42.059 0.093 0.000 1.157 54 L HN 0.549 nan 8.230 nan 0.000 0.436 55 D N 2.770 123.312 120.400 0.237 0.000 2.372 55 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 55 D C -0.091 176.275 176.300 0.110 0.000 1.121 55 D CA 0.018 54.133 54.000 0.192 0.000 0.898 55 D CB 1.073 41.937 40.800 0.107 0.000 1.202 55 D HN 0.600 nan 8.370 nan 0.000 0.428 56 S N 0.143 115.893 115.700 0.083 0.000 2.558 56 S HA 0.253 4.723 4.470 -0.000 0.000 0.291 56 S C 1.453 176.079 174.600 0.045 0.000 1.306 56 S CA 0.649 58.884 58.200 0.058 0.000 1.056 56 S CB 0.836 64.059 63.200 0.038 0.000 0.836 56 S HN 0.732 nan 8.310 nan 0.000 0.504 57 G N 2.842 111.670 108.800 0.046 0.000 2.267 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 57 G C -0.238 174.692 174.900 0.050 0.000 0.998 57 G CA 0.110 45.235 45.100 0.041 0.000 0.620 57 G HN 0.677 nan 8.290 nan 0.000 0.529 58 D N 2.328 122.760 120.400 0.054 0.000 2.350 58 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 58 D C -2.012 174.363 176.300 0.126 0.000 1.119 58 D CA -0.852 53.183 54.000 0.059 0.000 0.886 58 D CB 1.000 41.807 40.800 0.012 0.000 1.195 58 D HN 0.110 nan 8.370 nan 0.000 0.437 59 P HA -0.016 nan 4.420 nan 0.000 0.266 59 P C 0.701 178.139 177.300 0.230 0.000 1.195 59 P CA -0.145 63.088 63.100 0.223 0.000 0.768 59 P CB 0.515 32.389 31.700 0.290 0.000 0.838 60 D N 3.455 123.930 120.400 0.125 0.000 2.378 60 D HA -0.135 4.505 4.640 -0.000 0.000 0.227 60 D C 1.029 177.361 176.300 0.054 0.000 1.012 60 D CA 0.589 54.642 54.000 0.089 0.000 0.905 60 D CB -0.095 40.734 40.800 0.048 0.000 0.895 60 D HN 0.349 nan 8.370 nan 0.000 0.532 61 R N -0.584 119.934 120.500 0.030 0.000 2.189 61 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 61 R C 0.218 176.369 176.300 -0.248 0.000 1.092 61 R CA 0.391 56.405 56.100 -0.143 0.000 0.989 61 R CB -0.068 30.072 30.300 -0.268 0.000 0.876 61 R HN 0.166 nan 8.270 nan 0.000 0.457 62 F N 0.693 120.621 119.950 -0.036 0.000 2.394 62 F HA 0.173 4.700 4.527 -0.000 0.000 0.340 62 F C 0.680 176.437 175.800 -0.072 0.000 1.105 62 F CA -0.237 57.722 58.000 -0.069 0.000 1.124 62 F CB 1.562 40.540 39.000 -0.037 0.000 1.145 62 F HN -0.142 nan 8.300 nan 0.000 0.505 63 T N -0.243 114.341 114.554 0.050 0.000 2.933 63 T HA 0.771 5.121 4.350 -0.000 0.000 0.305 63 T C -0.492 174.180 174.700 -0.047 0.000 1.092 63 T CA -1.024 61.078 62.100 0.004 0.000 1.008 63 T CB 1.619 70.472 68.868 -0.026 0.000 1.102 63 T HN 0.851 nan 8.240 nan 0.000 0.469 64 G N 0.823 109.622 108.800 -0.001 0.000 2.495 64 G HA2 0.695 4.655 3.960 -0.000 0.000 0.318 64 G HA3 0.695 4.655 3.960 -0.000 0.000 0.318 64 G C -0.611 174.349 174.900 0.099 0.000 1.257 64 G CA -0.638 44.487 45.100 0.041 0.000 0.962 64 G HN 1.261 nan 8.290 nan 0.000 0.483 65 S N 0.001 115.793 115.700 0.153 0.000 2.776 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.292 65 S C 0.164 174.866 174.600 0.169 0.000 1.187 65 S CA 0.007 58.281 58.200 0.123 0.000 0.834 65 S CB 1.617 64.845 63.200 0.046 0.000 1.199 65 S HN 2.569 nan 8.310 nan 0.000 0.514 66 G N -0.130 108.692 108.800 0.036 0.000 2.422 66 G HA2 0.451 4.411 3.960 -0.000 0.000 0.607 66 G HA3 0.451 4.411 3.960 -0.000 0.000 0.607 66 G C -0.444 174.297 174.900 -0.265 0.000 1.270 66 G CA 0.271 45.279 45.100 -0.154 0.000 0.992 66 G HN 2.591 nan 8.290 nan 0.000 0.499 67 S N -2.263 113.026 115.700 -0.685 0.000 2.686 67 S HA 0.762 5.232 4.470 -0.000 0.000 0.273 67 S C 1.340 175.634 174.600 -0.509 0.000 1.060 67 S CA 0.675 58.611 58.200 -0.439 0.000 0.845 67 S CB 0.970 64.082 63.200 -0.146 0.000 1.086 67 S HN 3.215 nan 8.310 nan 0.000 0.461 68 G N 1.681 110.405 108.800 -0.127 0.000 3.181 68 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.322 68 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.322 68 G C 0.929 175.867 174.900 0.064 0.000 1.246 68 G CA 1.827 46.918 45.100 -0.016 0.000 0.989 68 G HN 2.377 nan 8.290 nan 0.000 0.607 69 T N -2.083 112.435 114.554 -0.060 0.000 3.040 69 T HA 0.487 4.837 4.350 -0.000 0.000 0.266 69 T C 0.089 174.787 174.700 -0.003 0.000 1.005 69 T CA 1.122 63.269 62.100 0.078 0.000 0.906 69 T CB 0.810 69.709 68.868 0.051 0.000 1.082 69 T HN 0.684 nan 8.240 nan 0.000 0.531 70 D N 0.144 120.311 120.400 -0.387 0.000 2.502 70 D HA 0.601 5.241 4.640 -0.000 0.000 0.249 70 D C -1.391 174.488 176.300 -0.701 0.000 1.092 70 D CA -0.633 53.182 54.000 -0.309 0.000 0.839 70 D CB 1.115 41.806 40.800 -0.181 0.000 1.264 70 D HN 0.122 nan 8.370 nan 0.000 0.511 71 F N 0.965 120.984 119.950 0.114 0.000 2.613 71 F HA 0.608 5.134 4.527 -0.000 0.000 0.314 71 F C 0.019 176.003 175.800 0.307 0.000 1.075 71 F CA -0.710 57.410 58.000 0.200 0.000 0.945 71 F CB 2.669 41.792 39.000 0.206 0.000 1.310 71 F HN 0.057 nan 8.300 nan 0.000 0.467 72 T N 2.509 117.354 114.554 0.484 0.000 2.912 72 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 72 T C -1.898 172.813 174.700 0.018 0.000 1.052 72 T CA -0.473 61.791 62.100 0.273 0.000 0.996 72 T CB 1.974 70.898 68.868 0.093 0.000 1.070 72 T HN 0.448 nan 8.240 nan 0.000 0.465 73 L N 3.258 124.237 121.223 -0.407 0.000 2.319 73 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 73 L C -0.658 175.935 176.870 -0.461 0.000 1.005 73 L CA -0.230 54.103 54.840 -0.846 0.000 0.828 73 L CB 0.752 41.654 42.059 -1.928 0.000 1.227 73 L HN 0.487 nan 8.230 nan 0.000 0.415 74 K N 5.376 125.590 120.400 -0.309 0.000 2.221 74 K HA 0.680 5.000 4.320 -0.000 0.000 0.243 74 K C -1.206 175.215 176.600 -0.298 0.000 0.968 74 K CA -0.753 55.386 56.287 -0.248 0.000 0.846 74 K CB 2.311 34.712 32.500 -0.165 0.000 1.141 74 K HN 0.524 nan 8.250 nan 0.000 0.434 75 I N 2.032 122.400 120.570 -0.336 0.000 2.468 75 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 75 I C 1.255 177.181 176.117 -0.319 0.000 1.038 75 I CA -0.337 60.670 61.300 -0.487 0.000 1.083 75 I CB 1.924 39.586 38.000 -0.563 0.000 1.223 75 I HN 0.778 nan 8.210 nan 0.000 0.443 76 S N 5.816 121.350 115.700 -0.277 0.000 2.372 76 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 76 S C 0.916 175.422 174.600 -0.157 0.000 1.044 76 S CA 0.979 59.074 58.200 -0.176 0.000 1.050 76 S CB -0.062 63.055 63.200 -0.137 0.000 0.901 76 S HN 0.680 nan 8.310 nan 0.000 0.447 77 R N 0.286 120.677 120.500 -0.181 0.000 2.512 77 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 77 R C -1.801 174.409 176.300 -0.150 0.000 1.097 77 R CA -0.503 55.517 56.100 -0.133 0.000 0.940 77 R CB 2.249 32.494 30.300 -0.091 0.000 1.198 77 R HN 0.091 nan 8.270 nan 0.000 0.429 78 V N 3.517 123.357 119.914 -0.123 0.000 2.521 78 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 78 V C 0.542 176.610 176.094 -0.045 0.000 1.034 78 V CA 0.381 62.624 62.300 -0.095 0.000 1.045 78 V CB 0.656 32.443 31.823 -0.060 0.000 0.974 78 V HN 0.684 nan 8.190 nan 0.000 0.480 79 E N 2.946 123.136 120.200 -0.017 0.000 2.249 79 E HA 0.583 4.933 4.350 -0.000 0.000 0.263 79 E C 0.983 177.607 176.600 0.040 0.000 0.950 79 E CA -0.412 55.995 56.400 0.011 0.000 0.827 79 E CB 1.806 31.519 29.700 0.022 0.000 1.220 79 E HN 0.573 nan 8.360 nan 0.000 0.411 80 A N 1.237 124.078 122.820 0.035 0.000 1.940 80 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 80 A C 1.605 179.225 177.584 0.061 0.000 1.176 80 A CA 1.675 53.736 52.037 0.040 0.000 0.631 80 A CB -0.475 18.540 19.000 0.026 0.000 0.814 80 A HN 0.534 nan 8.150 nan 0.000 0.446 81 E N 0.580 120.823 120.200 0.071 0.000 2.478 81 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 81 E C 0.698 177.380 176.600 0.136 0.000 1.046 81 E CA 0.852 57.304 56.400 0.087 0.000 0.870 81 E CB -0.136 29.616 29.700 0.086 0.000 0.818 81 E HN 0.585 nan 8.360 nan 0.000 0.527 82 D N -0.441 120.063 120.400 0.172 0.000 2.350 82 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 82 D C 0.140 176.611 176.300 0.286 0.000 1.031 82 D CA 0.084 54.262 54.000 0.297 0.000 0.861 82 D CB 0.289 41.256 40.800 0.279 0.000 0.926 82 D HN 0.093 nan 8.370 nan 0.000 0.520 83 L N 0.729 122.053 121.223 0.169 0.000 2.426 83 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 83 L C 1.388 178.311 176.870 0.088 0.000 1.169 83 L CA 0.707 55.635 54.840 0.147 0.000 0.836 83 L CB 0.302 42.418 42.059 0.095 0.000 1.112 83 L HN 0.150 nan 8.230 nan 0.000 0.465 84 G N 3.307 112.155 108.800 0.081 0.000 2.373 84 G HA2 0.170 4.130 3.960 -0.000 0.000 0.250 84 G HA3 0.170 4.130 3.960 -0.000 0.000 0.250 84 G C -1.442 173.436 174.900 -0.036 0.000 1.304 84 G CA -0.840 44.251 45.100 -0.015 0.000 0.948 84 G HN 0.346 nan 8.290 nan 0.000 0.474 85 I N 0.738 121.215 120.570 -0.156 0.000 2.406 85 I HA 0.461 4.630 4.170 -0.000 0.000 0.290 85 I C -1.112 174.791 176.117 -0.357 0.000 0.999 85 I CA -0.704 60.470 61.300 -0.209 0.000 1.124 85 I CB 1.743 39.576 38.000 -0.278 0.000 1.289 85 I HN 0.384 nan 8.210 nan 0.000 0.441 86 Y N 5.440 125.658 120.300 -0.136 0.000 2.328 86 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 86 Y C -0.621 175.271 175.900 -0.013 0.000 1.008 86 Y CA -0.356 57.771 58.100 0.044 0.000 1.129 86 Y CB 1.062 39.639 38.460 0.196 0.000 1.185 86 Y HN 0.342 nan 8.280 nan 0.000 0.476 87 Y N 1.807 122.323 120.300 0.361 0.000 2.429 87 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 87 Y C 0.003 175.985 175.900 0.137 0.000 1.004 87 Y CA -1.244 57.007 58.100 0.252 0.000 1.075 87 Y CB 1.421 40.026 38.460 0.242 0.000 1.214 87 Y HN 0.688 nan 8.280 nan 0.000 0.455 88 c N 1.669 120.270 118.600 0.001 0.000 2.391 88 c HA 0.921 5.491 4.570 -0.000 0.000 0.339 88 c C -0.459 173.449 174.090 -0.305 0.000 1.205 88 c CA -1.127 54.888 56.329 -0.523 0.000 1.937 88 c CB 0.748 42.590 42.510 -1.113 0.000 2.341 88 c HN 0.745 nan 8.230 nan 0.000 0.516 89 V N 3.970 123.619 119.914 -0.441 0.000 2.808 89 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 89 V C -1.092 174.724 176.094 -0.465 0.000 1.099 89 V CA -0.043 61.910 62.300 -0.579 0.000 0.920 89 V CB 2.179 33.396 31.823 -1.010 0.000 1.014 89 V HN 1.199 nan 8.190 nan 0.000 0.425 90 Q N 4.692 124.258 119.800 -0.390 0.000 2.274 90 Q HA 0.765 5.105 4.340 -0.000 0.000 0.260 90 Q C 0.099 175.981 176.000 -0.196 0.000 0.974 90 Q CA 0.086 55.741 55.803 -0.247 0.000 0.876 90 Q CB 1.846 30.491 28.738 -0.154 0.000 1.297 90 Q HN 0.828 nan 8.270 nan 0.000 0.446 91 G N 0.941 109.688 108.800 -0.089 0.000 3.969 91 G HA2 0.160 4.120 3.960 -0.000 0.000 0.291 91 G HA3 0.160 4.120 3.960 -0.000 0.000 0.291 91 G C 0.171 174.997 174.900 -0.123 0.000 1.016 91 G CA -0.199 44.829 45.100 -0.120 0.000 0.819 91 G HN 0.568 nan 8.290 nan 0.000 0.493 92 S N -0.074 115.620 115.700 -0.010 0.000 2.470 92 S HA 0.167 4.637 4.470 -0.000 0.000 0.222 92 S C 0.443 174.895 174.600 -0.247 0.000 1.024 92 S CA 0.114 58.274 58.200 -0.065 0.000 0.931 92 S CB 0.088 63.288 63.200 0.000 0.000 0.791 92 S HN 0.455 nan 8.310 nan 0.000 0.513 93 H N -0.203 118.869 119.070 0.004 0.000 2.539 93 H HA 0.293 4.849 4.556 -0.000 0.000 0.332 93 H C -1.309 174.035 175.328 0.026 0.000 1.031 93 H CA -0.729 55.337 56.048 0.030 0.000 1.206 93 H CB 0.939 30.712 29.762 0.018 0.000 1.446 93 H HN 0.157 nan 8.280 nan 0.000 0.496 94 F N 6.322 126.293 119.950 0.036 0.000 2.427 94 F HA 0.255 4.782 4.527 -0.000 0.000 0.352 94 F C -1.677 174.136 175.800 0.022 0.000 1.100 94 F CA -1.501 56.500 58.000 0.001 0.000 1.191 94 F CB 0.768 39.754 39.000 -0.023 0.000 1.128 94 F HN 0.387 nan 8.300 nan 0.000 0.533 95 P HA 0.348 nan 4.420 nan 0.000 0.282 95 P C -2.979 174.072 177.300 -0.415 0.000 1.259 95 P CA -1.786 60.774 63.100 -0.901 0.000 0.826 95 P CB 0.860 32.112 31.700 -0.747 0.000 1.064 96 P HA 0.041 nan 4.420 nan 0.000 0.266 96 P C -0.277 176.881 177.300 -0.237 0.000 1.195 96 P CA 0.481 63.404 63.100 -0.294 0.000 0.768 96 P CB 0.245 31.751 31.700 -0.323 0.000 0.838 97 T N -0.182 114.235 114.554 -0.229 0.000 2.906 97 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 97 T C -0.517 174.061 174.700 -0.203 0.000 1.061 97 T CA -0.619 61.417 62.100 -0.106 0.000 1.000 97 T CB 0.861 69.701 68.868 -0.046 0.000 1.103 97 T HN 0.059 nan 8.240 nan 0.000 0.486 98 F N 0.418 120.310 119.950 -0.096 0.000 2.483 98 F HA 0.708 5.235 4.527 -0.000 0.000 0.329 98 F C 1.271 177.059 175.800 -0.019 0.000 1.064 98 F CA -0.569 57.385 58.000 -0.078 0.000 0.986 98 F CB 1.231 40.155 39.000 -0.127 0.000 1.218 98 F HN 0.993 nan 8.300 nan 0.000 0.484 99 G N -0.038 108.888 108.800 0.210 0.000 2.599 99 G HA2 0.416 4.375 3.960 -0.000 0.000 0.264 99 G HA3 0.416 4.375 3.960 -0.000 0.000 0.264 99 G C 0.599 175.660 174.900 0.269 0.000 1.200 99 G CA -0.176 45.018 45.100 0.157 0.000 0.896 99 G HN 0.890 nan 8.290 nan 0.000 0.536 100 A N -0.838 122.090 122.820 0.180 0.000 2.168 100 A HA 0.498 4.818 4.320 -0.000 0.000 0.215 100 A C 1.497 179.191 177.584 0.184 0.000 1.152 100 A CA 1.503 53.649 52.037 0.182 0.000 0.716 100 A CB -0.909 18.145 19.000 0.090 0.000 0.794 100 A HN 2.565 nan 8.150 nan 0.000 0.465 101 G N -2.683 106.168 108.800 0.084 0.000 2.712 101 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 101 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 101 G C -0.513 174.313 174.900 -0.123 0.000 1.181 101 G CA -0.336 44.577 45.100 -0.312 0.000 0.762 101 G HN 0.605 nan 8.290 nan 0.000 0.641 102 T N 1.684 116.189 114.554 -0.082 0.000 2.847 102 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 102 T C 0.143 174.881 174.700 0.064 0.000 0.998 102 T CA -0.510 61.615 62.100 0.043 0.000 0.967 102 T CB 1.427 70.380 68.868 0.141 0.000 0.954 102 T HN 0.720 nan 8.240 nan 0.000 0.441 103 K N 3.727 124.148 120.400 0.035 0.000 2.258 103 K HA 0.401 4.721 4.320 -0.000 0.000 0.284 103 K C -0.700 175.968 176.600 0.114 0.000 1.051 103 K CA -0.450 55.873 56.287 0.061 0.000 0.923 103 K CB 0.290 32.808 32.500 0.031 0.000 1.046 103 K HN 0.507 nan 8.250 nan 0.000 0.474 104 L N 5.540 126.862 121.223 0.165 0.000 2.261 104 L HA 0.269 4.609 4.340 -0.000 0.000 0.289 104 L C 0.026 176.981 176.870 0.142 0.000 1.059 104 L CA -0.360 54.578 54.840 0.163 0.000 0.816 104 L CB 0.690 42.890 42.059 0.235 0.000 1.191 104 L HN 0.793 nan 8.230 nan 0.000 0.431 105 E N 3.780 124.067 120.200 0.144 0.000 2.263 105 E HA 0.543 4.893 4.350 -0.000 0.000 0.264 105 E C -1.217 175.476 176.600 0.155 0.000 0.923 105 E CA -1.052 55.455 56.400 0.179 0.000 0.802 105 E CB 1.757 31.628 29.700 0.284 0.000 1.228 105 E HN 0.144 nan 8.360 nan 0.000 0.417 106 L N 2.119 123.421 121.223 0.132 0.000 2.331 106 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 106 L C 0.103 177.031 176.870 0.097 0.000 1.106 106 L CA -0.252 54.634 54.840 0.077 0.000 0.824 106 L CB 0.632 42.700 42.059 0.014 0.000 1.142 106 L HN 0.630 nan 8.230 nan 0.000 0.443 107 K N 4.384 124.819 120.400 0.059 0.000 2.295 107 K HA 0.583 4.903 4.320 -0.000 0.000 0.270 107 K C -0.329 176.168 176.600 -0.172 0.000 1.011 107 K CA -0.053 56.256 56.287 0.037 0.000 0.953 107 K CB 0.630 33.160 32.500 0.050 0.000 0.956 107 K HN 0.726 nan 8.250 nan 0.000 0.477 108 R N 1.137 121.386 120.500 -0.417 0.000 2.728 108 R HA 0.654 4.994 4.340 -0.000 0.000 0.274 108 R C -1.488 174.550 176.300 -0.435 0.000 1.030 108 R CA -0.911 54.900 56.100 -0.483 0.000 0.876 108 R CB 0.375 30.307 30.300 -0.613 0.000 1.259 108 R HN 0.524 nan 8.270 nan 0.000 0.468 109 A N 1.082 123.771 122.820 -0.219 0.000 2.407 109 A HA 0.291 4.611 4.320 -0.000 0.000 0.248 109 A C -0.599 177.026 177.584 0.068 0.000 1.082 109 A CA -0.251 51.761 52.037 -0.041 0.000 0.785 109 A CB -0.049 18.944 19.000 -0.011 0.000 1.020 109 A HN 0.663 nan 8.150 nan 0.000 0.489 110 D N 0.383 120.916 120.400 0.222 0.000 2.449 110 D HA 0.414 5.054 4.640 -0.000 0.000 0.236 110 D C 0.109 176.575 176.300 0.277 0.000 1.149 110 D CA 1.590 55.801 54.000 0.353 0.000 0.878 110 D CB 0.714 41.668 40.800 0.257 0.000 1.198 110 D HN 0.771 nan 8.370 nan 0.000 0.446 111 A N 0.907 123.944 122.820 0.363 0.000 2.437 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 111 A C -0.490 177.251 177.584 0.261 0.000 1.038 111 A CA -0.691 51.500 52.037 0.256 0.000 0.708 111 A CB 1.399 20.525 19.000 0.210 0.000 1.251 111 A HN 0.555 nan 8.150 nan 0.000 0.409 112 A N 4.004 126.927 122.820 0.173 0.000 2.425 112 A HA 0.707 5.026 4.320 -0.000 0.000 0.249 112 A C -2.172 175.441 177.584 0.048 0.000 1.084 112 A CA -1.199 50.892 52.037 0.090 0.000 0.781 112 A CB -0.293 18.761 19.000 0.090 0.000 1.019 112 A HN 0.603 nan 8.150 nan 0.000 0.490 113 P HA 0.202 nan 4.420 nan 0.000 0.275 113 P C -0.526 176.794 177.300 0.034 0.000 1.228 113 P CA 0.012 63.132 63.100 0.033 0.000 0.786 113 P CB 0.803 32.385 31.700 -0.195 0.000 0.927 114 T N 2.046 116.652 114.554 0.086 0.000 2.733 114 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 114 T C 0.141 174.885 174.700 0.074 0.000 0.956 114 T CA -0.290 61.851 62.100 0.067 0.000 0.987 114 T CB 0.328 69.242 68.868 0.077 0.000 0.920 114 T HN 0.096 nan 8.240 nan 0.000 0.470 115 V N 3.478 123.412 119.914 0.033 0.000 2.483 115 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 115 V C 0.093 176.197 176.094 0.016 0.000 1.035 115 V CA -0.671 61.641 62.300 0.020 0.000 0.896 115 V CB 1.776 33.570 31.823 -0.049 0.000 0.986 115 V HN 0.920 nan 8.190 nan 0.000 0.447 116 S N 4.466 120.193 115.700 0.044 0.000 2.547 116 S HA 0.711 5.181 4.470 -0.000 0.000 0.281 116 S C -0.745 173.733 174.600 -0.204 0.000 1.118 116 S CA -0.427 57.726 58.200 -0.078 0.000 0.947 116 S CB 1.994 65.274 63.200 0.134 0.000 1.053 116 S HN 0.709 nan 8.310 nan 0.000 0.482 117 I N 2.489 122.788 120.570 -0.451 0.000 2.569 117 I HA 0.705 4.875 4.170 -0.000 0.000 0.296 117 I C -1.989 173.759 176.117 -0.614 0.000 1.028 117 I CA -1.072 60.073 61.300 -0.258 0.000 1.082 117 I CB 1.084 39.109 38.000 0.042 0.000 1.264 117 I HN 0.587 nan 8.210 nan 0.000 0.429 118 F N 7.340 127.284 119.950 -0.010 0.000 2.539 118 F HA 0.557 5.084 4.527 -0.000 0.000 0.318 118 F C -2.230 173.388 175.800 -0.303 0.000 1.135 118 F CA -1.965 55.929 58.000 -0.176 0.000 0.915 118 F CB 1.551 40.461 39.000 -0.151 0.000 1.176 118 F HN 0.255 nan 8.300 nan 0.000 0.440 119 P HA 0.254 nan 4.420 nan 0.000 0.275 119 P C -2.718 174.402 177.300 -0.301 0.000 1.266 119 P CA -1.390 61.313 63.100 -0.662 0.000 0.793 119 P CB 0.253 31.341 31.700 -1.021 0.000 1.074 120 P HA 0.073 nan 4.420 nan 0.000 0.272 120 P C -0.022 177.155 177.300 -0.204 0.000 1.230 120 P CA 0.098 63.002 63.100 -0.327 0.000 0.788 120 P CB 0.178 31.555 31.700 -0.539 0.000 0.949 121 S N -0.438 115.172 115.700 -0.151 0.000 2.586 121 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 121 S C 1.376 175.929 174.600 -0.078 0.000 1.281 121 S CA 0.082 58.224 58.200 -0.097 0.000 1.035 121 S CB 0.683 63.834 63.200 -0.080 0.000 0.962 121 S HN 0.460 nan 8.310 nan 0.000 0.512 122 S N 1.398 117.069 115.700 -0.047 0.000 2.387 122 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 122 S C 1.400 175.981 174.600 -0.031 0.000 1.035 122 S CA 1.396 59.580 58.200 -0.027 0.000 1.014 122 S CB -0.882 62.312 63.200 -0.011 0.000 0.836 122 S HN 0.834 nan 8.310 nan 0.000 0.466 123 E N 1.197 121.374 120.200 -0.037 0.000 2.012 123 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 123 E C 2.404 178.978 176.600 -0.043 0.000 1.007 123 E CA 1.579 57.958 56.400 -0.035 0.000 0.816 123 E CB -0.343 29.334 29.700 -0.037 0.000 0.762 123 E HN 0.724 nan 8.360 nan 0.000 0.451 124 Q N 0.635 120.398 119.800 -0.062 0.000 2.135 124 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 124 Q C 2.358 178.317 176.000 -0.067 0.000 0.981 124 Q CA 1.111 56.870 55.803 -0.072 0.000 0.856 124 Q CB -0.082 28.594 28.738 -0.104 0.000 0.902 124 Q HN 0.280 nan 8.270 nan 0.000 0.425 125 L N -0.265 120.917 121.223 -0.068 0.000 2.079 125 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 125 L C 2.450 179.310 176.870 -0.017 0.000 1.081 125 L CA 1.524 56.339 54.840 -0.042 0.000 0.752 125 L CB -0.673 41.375 42.059 -0.018 0.000 0.896 125 L HN 0.252 nan 8.230 nan 0.000 0.433 126 T N -0.667 113.877 114.554 -0.017 0.000 2.803 126 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 126 T C 1.896 176.589 174.700 -0.012 0.000 1.052 126 T CA 1.660 63.755 62.100 -0.010 0.000 1.136 126 T CB -0.221 68.640 68.868 -0.011 0.000 0.864 126 T HN 0.539 nan 8.240 nan 0.000 0.467 127 S N 0.201 115.889 115.700 -0.020 0.000 2.603 127 S HA 0.360 4.830 4.470 -0.000 0.000 0.220 127 S C 1.726 176.315 174.600 -0.018 0.000 0.967 127 S CA 0.435 58.623 58.200 -0.020 0.000 0.920 127 S CB -0.217 62.967 63.200 -0.026 0.000 0.773 127 S HN 0.705 nan 8.310 nan 0.000 0.529 128 G N -0.090 108.702 108.800 -0.015 0.000 2.143 128 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.249 128 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.249 128 G C 0.252 175.142 174.900 -0.017 0.000 0.981 128 G CA -0.211 44.884 45.100 -0.008 0.000 0.665 128 G HN 1.155 nan 8.290 nan 0.000 0.528 129 G N -1.224 107.552 108.800 -0.039 0.000 2.498 129 G HA2 0.912 4.872 3.960 -0.000 0.000 0.312 129 G HA3 0.912 4.872 3.960 -0.000 0.000 0.312 129 G C -0.471 174.361 174.900 -0.112 0.000 1.230 129 G CA -0.142 44.921 45.100 -0.061 0.000 0.968 129 G HN 1.694 nan 8.290 nan 0.000 0.481 130 A N 0.681 123.409 122.820 -0.154 0.000 2.599 130 A HA 0.691 5.011 4.320 -0.000 0.000 0.281 130 A C -0.349 177.053 177.584 -0.304 0.000 1.137 130 A CA -0.445 51.411 52.037 -0.302 0.000 0.767 130 A CB 1.095 19.840 19.000 -0.425 0.000 1.266 130 A HN 0.706 nan 8.150 nan 0.000 0.420 131 S N 0.974 116.506 115.700 -0.280 0.000 2.437 131 S HA 0.548 5.018 4.470 -0.000 0.000 0.305 131 S C -0.123 174.317 174.600 -0.265 0.000 1.109 131 S CA -0.463 57.589 58.200 -0.246 0.000 1.099 131 S CB 1.419 64.515 63.200 -0.173 0.000 1.004 131 S HN 0.630 nan 8.310 nan 0.000 0.475 132 V N 4.493 124.235 119.914 -0.287 0.000 2.328 132 V HA 0.365 4.484 4.120 -0.000 0.000 0.278 132 V C -0.075 176.012 176.094 -0.011 0.000 1.021 132 V CA -0.622 61.587 62.300 -0.152 0.000 0.838 132 V CB 1.108 32.810 31.823 -0.203 0.000 0.999 132 V HN 0.658 nan 8.190 nan 0.000 0.447 133 V N 4.005 123.973 119.914 0.091 0.000 2.532 133 V HA 0.471 4.590 4.120 -0.000 0.000 0.295 133 V C -0.007 176.185 176.094 0.164 0.000 1.041 133 V CA -0.441 61.894 62.300 0.059 0.000 0.926 133 V CB 1.759 33.444 31.823 -0.231 0.000 0.992 133 V HN 0.986 nan 8.190 nan 0.000 0.457 134 c N 5.977 124.608 118.600 0.052 0.000 2.446 134 c HA 0.725 5.295 4.570 -0.000 0.000 0.329 134 c C -0.986 173.041 174.090 -0.104 0.000 1.166 134 c CA -0.689 55.618 56.329 -0.037 0.000 1.341 134 c CB -0.107 42.302 42.510 -0.167 0.000 1.970 134 c HN 0.665 nan 8.230 nan 0.000 0.452 135 F N 5.720 125.774 119.950 0.172 0.000 2.443 135 F HA 0.718 5.245 4.527 -0.000 0.000 0.335 135 F C -0.075 175.768 175.800 0.071 0.000 1.104 135 F CA -0.995 57.077 58.000 0.120 0.000 1.013 135 F CB 1.452 40.553 39.000 0.169 0.000 1.136 135 F HN 0.291 nan 8.300 nan 0.000 0.470 136 L N 4.803 126.188 121.223 0.269 0.000 2.388 136 L HA 0.421 4.760 4.340 -0.000 0.000 0.267 136 L C -0.608 176.466 176.870 0.340 0.000 0.995 136 L CA -0.344 54.605 54.840 0.182 0.000 0.864 136 L CB 0.616 42.683 42.059 0.013 0.000 1.216 136 L HN 0.440 nan 8.230 nan 0.000 0.430 137 N N 1.809 120.674 118.700 0.274 0.000 2.430 137 N HA 0.348 5.088 4.740 -0.000 0.000 0.298 137 N C -0.246 175.394 175.510 0.216 0.000 1.130 137 N CA -0.855 52.330 53.050 0.225 0.000 0.894 137 N CB 1.143 39.688 38.487 0.097 0.000 1.209 137 N HN 0.418 nan 8.380 nan 0.000 0.503 138 N N -0.338 118.414 118.700 0.086 0.000 2.667 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.263 138 N C -1.214 174.368 175.510 0.119 0.000 1.038 138 N CA 0.624 53.691 53.050 0.027 0.000 0.749 138 N CB -1.513 36.992 38.487 0.030 0.000 0.892 138 N HN 0.469 nan 8.380 nan 0.000 0.546 139 F N -1.844 118.175 119.950 0.115 0.000 2.594 139 F HA 0.867 5.394 4.527 -0.000 0.000 0.335 139 F C -0.366 175.623 175.800 0.316 0.000 1.058 139 F CA -1.546 56.511 58.000 0.094 0.000 0.981 139 F CB 1.355 40.267 39.000 -0.147 0.000 1.289 139 F HN 0.026 nan 8.300 nan 0.000 0.490 140 Y N 1.775 122.347 120.300 0.453 0.000 2.474 140 Y HA 0.445 4.995 4.550 -0.000 0.000 0.326 140 Y C -3.012 173.200 175.900 0.519 0.000 1.160 140 Y CA -2.152 56.217 58.100 0.449 0.000 1.056 140 Y CB 2.232 40.847 38.460 0.259 0.000 1.330 140 Y HN 0.562 nan 8.280 nan 0.000 0.447 141 P HA 0.103 nan 4.420 nan 0.000 0.275 141 P C -0.250 177.052 177.300 0.003 0.000 1.266 141 P CA -0.108 62.598 63.100 -0.656 0.000 0.793 141 P CB 1.113 32.496 31.700 -0.527 0.000 1.074 142 K N -0.381 119.827 120.400 -0.320 0.000 2.283 142 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 142 K C 0.462 177.144 176.600 0.137 0.000 1.048 142 K CA 0.841 56.997 56.287 -0.218 0.000 0.948 142 K CB -0.557 31.316 32.500 -1.045 0.000 0.742 142 K HN 0.183 nan 8.250 nan 0.000 0.458 143 D N 1.670 122.072 120.400 0.002 0.000 2.368 143 D HA 0.077 4.717 4.640 -0.000 0.000 0.268 143 D C -0.873 175.486 176.300 0.097 0.000 1.298 143 D CA 0.220 54.223 54.000 0.004 0.000 0.938 143 D CB 0.125 40.880 40.800 -0.075 0.000 1.101 143 D HN 0.389 nan 8.370 nan 0.000 0.509 144 I N 3.006 123.633 120.570 0.095 0.000 2.894 144 I HA 0.345 4.515 4.170 -0.000 0.000 0.302 144 I C -1.372 174.768 176.117 0.039 0.000 1.188 144 I CA -0.997 60.329 61.300 0.043 0.000 1.014 144 I CB 1.947 39.827 38.000 -0.201 0.000 1.242 144 I HN 0.296 nan 8.210 nan 0.000 0.430 145 N N 5.751 124.452 118.700 0.002 0.000 2.524 145 N HA 0.537 5.276 4.740 -0.000 0.000 0.261 145 N C -1.875 173.618 175.510 -0.028 0.000 0.998 145 N CA -0.472 52.583 53.050 0.009 0.000 0.915 145 N CB 1.538 40.025 38.487 -0.000 0.000 1.187 145 N HN 0.286 nan 8.380 nan 0.000 0.507 146 V N 3.167 123.070 119.914 -0.017 0.000 2.513 146 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 146 V C -0.283 175.767 176.094 -0.074 0.000 1.035 146 V CA -0.507 61.738 62.300 -0.092 0.000 0.889 146 V CB 1.570 33.319 31.823 -0.123 0.000 0.988 146 V HN 0.598 nan 8.190 nan 0.000 0.440 147 K N 3.058 123.375 120.400 -0.138 0.000 2.422 147 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 147 K C -1.709 174.804 176.600 -0.145 0.000 0.933 147 K CA -0.531 55.717 56.287 -0.065 0.000 0.798 147 K CB 2.499 34.984 32.500 -0.026 0.000 1.238 147 K HN 0.566 nan 8.250 nan 0.000 0.428 148 W N 2.220 123.518 121.300 -0.004 0.000 2.390 148 W HA 0.338 4.998 4.660 -0.000 0.000 0.312 148 W C -0.052 176.448 176.519 -0.032 0.000 1.123 148 W CA -0.371 56.972 57.345 -0.004 0.000 1.202 148 W CB 1.217 30.686 29.460 0.015 0.000 1.251 148 W HN 0.157 nan 8.180 nan 0.000 0.511 149 K N 5.031 125.541 120.400 0.183 0.000 2.572 149 K HA 0.365 4.685 4.320 -0.000 0.000 0.244 149 K C -0.769 175.809 176.600 -0.036 0.000 0.965 149 K CA -0.595 55.718 56.287 0.044 0.000 0.943 149 K CB 1.182 33.672 32.500 -0.017 0.000 1.154 149 K HN 0.362 nan 8.250 nan 0.000 0.447 150 I N 3.822 124.313 120.570 -0.131 0.000 2.363 150 I HA -0.021 4.149 4.170 -0.000 0.000 0.292 150 I C -0.203 175.708 176.117 -0.344 0.000 1.075 150 I CA 0.097 61.158 61.300 -0.398 0.000 1.333 150 I CB 0.327 37.955 38.000 -0.621 0.000 1.415 150 I HN 0.659 nan 8.210 nan 0.000 0.502 151 D N 5.860 126.060 120.400 -0.333 0.000 2.697 151 D HA -0.189 4.451 4.640 -0.000 0.000 0.238 151 D C 1.148 177.368 176.300 -0.133 0.000 1.152 151 D CA 1.302 55.176 54.000 -0.211 0.000 0.666 151 D CB -0.985 39.713 40.800 -0.170 0.000 1.037 151 D HN 1.108 nan 8.370 nan 0.000 0.423 152 G N -0.921 107.811 108.800 -0.115 0.000 2.189 152 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 152 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 152 G C 0.337 175.201 174.900 -0.060 0.000 0.975 152 G CA 0.656 45.711 45.100 -0.075 0.000 0.644 152 G HN 0.631 nan 8.290 nan 0.000 0.537 153 S N 0.452 116.109 115.700 -0.072 0.000 2.422 153 S HA 0.483 4.952 4.470 -0.000 0.000 0.308 153 S C 0.034 174.614 174.600 -0.033 0.000 1.097 153 S CA -0.378 57.792 58.200 -0.049 0.000 1.099 153 S CB 1.838 65.006 63.200 -0.054 0.000 0.976 153 S HN 0.560 nan 8.310 nan 0.000 0.471 154 E N 3.102 123.297 120.200 -0.008 0.000 2.351 154 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 154 E C -0.065 176.552 176.600 0.028 0.000 1.031 154 E CA -0.251 56.162 56.400 0.021 0.000 0.911 154 E CB 0.328 30.041 29.700 0.021 0.000 0.986 154 E HN 0.611 nan 8.360 nan 0.000 0.446 155 R N 2.415 122.948 120.500 0.055 0.000 2.680 155 R HA 0.278 4.618 4.340 -0.000 0.000 0.269 155 R C -1.716 174.632 176.300 0.080 0.000 1.026 155 R CA -0.915 55.212 56.100 0.044 0.000 0.889 155 R CB 1.128 31.429 30.300 0.002 0.000 1.241 155 R HN 0.368 nan 8.270 nan 0.000 0.463 156 Q N 2.301 122.137 119.800 0.060 0.000 2.589 156 Q HA 0.292 4.632 4.340 -0.000 0.000 0.245 156 Q C -1.403 174.610 176.000 0.022 0.000 0.931 156 Q CA -0.709 55.129 55.803 0.058 0.000 0.730 156 Q CB 1.398 30.198 28.738 0.104 0.000 1.315 156 Q HN 0.766 nan 8.270 nan 0.000 0.469 157 N N 2.978 121.669 118.700 -0.014 0.000 2.077 157 N HA 0.184 4.924 4.740 -0.000 0.000 0.236 157 N C 0.759 176.251 175.510 -0.029 0.000 1.060 157 N CA 1.082 54.125 53.050 -0.011 0.000 1.130 157 N CB -0.222 38.261 38.487 -0.005 0.000 1.478 157 N HN 0.622 nan 8.380 nan 0.000 0.586 158 G N 0.807 109.574 108.800 -0.055 0.000 3.090 158 G HA2 0.288 4.248 3.960 -0.000 0.000 0.259 158 G HA3 0.288 4.248 3.960 -0.000 0.000 0.259 158 G C -0.765 174.073 174.900 -0.103 0.000 0.797 158 G CA -0.170 44.891 45.100 -0.064 0.000 2.032 158 G HN 0.210 nan 8.290 nan 0.000 0.614 159 V N 1.963 121.835 119.914 -0.068 0.000 2.407 159 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 159 V C 0.150 176.255 176.094 0.019 0.000 1.037 159 V CA -0.474 61.794 62.300 -0.054 0.000 0.900 159 V CB 1.454 33.289 31.823 0.020 0.000 0.983 159 V HN 0.337 nan 8.190 nan 0.000 0.459 160 L N 5.397 126.633 121.223 0.022 0.000 2.409 160 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 160 L C -0.393 176.494 176.870 0.027 0.000 0.980 160 L CA -0.380 54.484 54.840 0.040 0.000 0.826 160 L CB 2.141 44.212 42.059 0.020 0.000 1.268 160 L HN 0.645 nan 8.230 nan 0.000 0.407 161 N N 1.000 119.703 118.700 0.005 0.000 2.404 161 N HA 0.657 5.397 4.740 -0.000 0.000 0.297 161 N C -1.172 174.177 175.510 -0.268 0.000 1.163 161 N CA -0.601 52.315 53.050 -0.224 0.000 0.864 161 N CB 2.327 40.575 38.487 -0.399 0.000 1.247 161 N HN 0.389 nan 8.380 nan 0.000 0.510 162 S N 0.533 115.934 115.700 -0.499 0.000 2.546 162 S HA 0.474 4.943 4.470 -0.000 0.000 0.272 162 S C -2.018 172.418 174.600 -0.274 0.000 1.140 162 S CA -0.689 57.415 58.200 -0.161 0.000 0.920 162 S CB 0.859 64.061 63.200 0.003 0.000 1.083 162 S HN 0.508 nan 8.310 nan 0.000 0.476 163 W N 3.313 124.691 121.300 0.130 0.000 2.702 163 W HA 0.357 5.017 4.660 -0.000 0.000 0.331 163 W C 0.420 177.011 176.519 0.120 0.000 1.049 163 W CA -0.784 56.649 57.345 0.147 0.000 1.230 163 W CB 1.826 31.376 29.460 0.150 0.000 1.408 163 W HN 0.808 nan 8.180 nan 0.000 0.492 164 T N -1.128 113.607 114.554 0.302 0.000 2.849 164 T HA 0.194 4.544 4.350 -0.000 0.000 0.284 164 T C -0.019 174.807 174.700 0.210 0.000 1.004 164 T CA -0.591 61.619 62.100 0.184 0.000 1.021 164 T CB 1.423 70.341 68.868 0.085 0.000 1.013 164 T HN 0.148 nan 8.240 nan 0.000 0.527 165 D N 0.816 121.289 120.400 0.122 0.000 2.339 165 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 165 D C 0.386 176.673 176.300 -0.022 0.000 1.115 165 D CA -0.267 53.797 54.000 0.107 0.000 0.917 165 D CB 0.593 41.431 40.800 0.063 0.000 1.192 165 D HN 0.700 nan 8.370 nan 0.000 0.428 166 Q N 1.323 121.051 119.800 -0.120 0.000 2.308 166 Q HA -0.118 4.222 4.340 -0.000 0.000 0.313 166 Q C -0.133 175.683 176.000 -0.307 0.000 1.075 166 Q CA 0.247 55.701 55.803 -0.582 0.000 0.995 166 Q CB 0.470 28.897 28.738 -0.518 0.000 1.107 166 Q HN 0.321 nan 8.270 nan 0.000 0.380 167 D N 2.249 122.454 120.400 -0.324 0.000 2.450 167 D HA -0.065 4.575 4.640 -0.000 0.000 0.247 167 D C 0.738 176.953 176.300 -0.142 0.000 1.162 167 D CA 0.565 54.455 54.000 -0.183 0.000 0.879 167 D CB 0.937 41.637 40.800 -0.166 0.000 1.163 167 D HN 0.730 nan 8.370 nan 0.000 0.472 168 S N 3.904 119.548 115.700 -0.093 0.000 2.423 168 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 168 S C 1.682 176.243 174.600 -0.065 0.000 1.014 168 S CA 0.830 58.989 58.200 -0.068 0.000 0.965 168 S CB -0.045 63.128 63.200 -0.045 0.000 0.785 168 S HN 0.693 nan 8.310 nan 0.000 0.495 169 K N 2.143 122.502 120.400 -0.068 0.000 2.044 169 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 169 K C 0.994 177.553 176.600 -0.069 0.000 1.045 169 K CA 1.573 57.824 56.287 -0.059 0.000 0.951 169 K CB -0.441 32.028 32.500 -0.051 0.000 0.738 169 K HN 0.520 nan 8.250 nan 0.000 0.443 170 D N -0.218 120.131 120.400 -0.085 0.000 2.469 170 D HA 0.099 4.738 4.640 -0.000 0.000 0.215 170 D C -0.333 175.891 176.300 -0.127 0.000 1.154 170 D CA -0.071 53.874 54.000 -0.091 0.000 0.832 170 D CB 0.580 41.336 40.800 -0.073 0.000 1.008 170 D HN 0.157 nan 8.370 nan 0.000 0.506 171 S N -0.637 114.973 115.700 -0.152 0.000 3.445 171 S HA -0.195 4.275 4.470 -0.000 0.000 0.319 171 S C 0.664 175.125 174.600 -0.232 0.000 1.209 171 S CA 1.181 59.263 58.200 -0.196 0.000 0.934 171 S CB -2.565 60.531 63.200 -0.175 0.000 0.999 171 S HN 0.844 nan 8.310 nan 0.000 0.582 172 T N -1.507 112.910 114.554 -0.229 0.000 2.884 172 T HA 0.734 5.084 4.350 -0.000 0.000 0.277 172 T C -0.292 174.116 174.700 -0.486 0.000 0.976 172 T CA -0.590 61.401 62.100 -0.181 0.000 0.956 172 T CB 0.904 69.719 68.868 -0.088 0.000 1.113 172 T HN 0.171 nan 8.240 nan 0.000 0.554 173 Y N -0.839 119.229 120.300 -0.387 0.000 2.524 173 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 173 Y C 0.351 175.771 175.900 -0.799 0.000 1.012 173 Y CA -0.806 56.948 58.100 -0.577 0.000 1.068 173 Y CB 2.712 40.741 38.460 -0.718 0.000 1.249 173 Y HN 0.781 nan 8.280 nan 0.000 0.468 174 S N 2.819 118.424 115.700 -0.158 0.000 2.569 174 S HA 0.720 5.190 4.470 -0.000 0.000 0.280 174 S C -1.306 173.449 174.600 0.258 0.000 1.111 174 S CA -0.894 57.350 58.200 0.074 0.000 0.887 174 S CB 2.030 65.252 63.200 0.037 0.000 1.095 174 S HN 0.663 nan 8.310 nan 0.000 0.476 175 M N 1.789 121.576 119.600 0.311 0.000 2.531 175 M HA 0.624 5.104 4.480 -0.000 0.000 0.286 175 M C -1.649 174.685 176.300 0.057 0.000 1.232 175 M CA -0.341 54.986 55.300 0.045 0.000 0.877 175 M CB 2.176 34.762 32.600 -0.024 0.000 1.726 175 M HN 0.639 nan 8.290 nan 0.000 0.463 176 S N 1.494 117.145 115.700 -0.081 0.000 2.521 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.295 176 S C -1.554 172.992 174.600 -0.090 0.000 1.098 176 S CA -0.426 57.812 58.200 0.063 0.000 0.999 176 S CB 1.785 65.096 63.200 0.185 0.000 1.034 176 S HN 0.689 nan 8.310 nan 0.000 0.483 177 S N 3.147 118.849 115.700 0.004 0.000 2.756 177 S HA 0.609 5.079 4.470 -0.000 0.000 0.303 177 S C -1.082 173.693 174.600 0.293 0.000 1.135 177 S CA -0.397 57.880 58.200 0.128 0.000 1.066 177 S CB 0.962 64.264 63.200 0.169 0.000 1.008 177 S HN 0.728 nan 8.310 nan 0.000 0.482 178 T N 5.143 119.783 114.554 0.145 0.000 2.770 178 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 178 T C -0.758 173.846 174.700 -0.161 0.000 0.988 178 T CA -0.387 61.723 62.100 0.017 0.000 0.957 178 T CB 0.982 69.825 68.868 -0.042 0.000 0.930 178 T HN 0.520 nan 8.240 nan 0.000 0.443 179 L N 4.412 125.358 121.223 -0.461 0.000 2.262 179 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 179 L C -0.224 176.413 176.870 -0.388 0.000 1.035 179 L CA 0.161 54.606 54.840 -0.658 0.000 0.820 179 L CB 0.689 41.942 42.059 -1.343 0.000 1.204 179 L HN 0.544 nan 8.230 nan 0.000 0.424 180 T N 6.797 121.204 114.554 -0.245 0.000 2.758 180 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 180 T C -0.212 174.414 174.700 -0.123 0.000 0.981 180 T CA -0.280 61.717 62.100 -0.170 0.000 0.965 180 T CB 0.576 69.375 68.868 -0.115 0.000 0.927 180 T HN 0.456 nan 8.240 nan 0.000 0.448 181 L N 1.932 123.094 121.223 -0.103 0.000 2.303 181 L HA 0.668 5.007 4.340 -0.000 0.000 0.256 181 L C 0.726 177.586 176.870 -0.016 0.000 1.034 181 L CA -1.443 53.381 54.840 -0.028 0.000 0.832 181 L CB 1.916 44.001 42.059 0.043 0.000 1.403 181 L HN 0.573 nan 8.230 nan 0.000 0.419 182 T N -3.157 111.409 114.554 0.020 0.000 2.910 182 T HA 0.139 4.489 4.350 -0.000 0.000 0.293 182 T C 0.853 175.587 174.700 0.057 0.000 1.015 182 T CA -0.591 61.521 62.100 0.020 0.000 1.094 182 T CB 1.565 70.447 68.868 0.023 0.000 0.968 182 T HN 0.761 nan 8.240 nan 0.000 0.521 183 K N 1.363 121.790 120.400 0.044 0.000 2.107 183 K HA -0.290 4.030 4.320 -0.000 0.000 0.211 183 K C 1.262 177.943 176.600 0.136 0.000 1.049 183 K CA 2.447 58.789 56.287 0.092 0.000 0.927 183 K CB -0.409 32.124 32.500 0.055 0.000 0.714 183 K HN 0.709 nan 8.250 nan 0.000 0.452 184 D N 0.448 120.896 120.400 0.080 0.000 2.084 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 184 D C 1.981 178.318 176.300 0.062 0.000 0.990 184 D CA 1.061 55.095 54.000 0.057 0.000 0.826 184 D CB -0.126 40.691 40.800 0.028 0.000 0.971 184 D HN 0.240 nan 8.370 nan 0.000 0.453 185 E N -0.172 120.077 120.200 0.082 0.000 2.033 185 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 185 E C 2.096 178.814 176.600 0.196 0.000 1.011 185 E CA 0.834 57.295 56.400 0.102 0.000 0.815 185 E CB -0.607 29.174 29.700 0.134 0.000 0.755 185 E HN 0.401 nan 8.360 nan 0.000 0.451 186 Y N 1.901 122.276 120.300 0.124 0.000 2.139 186 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 186 Y C 2.212 178.244 175.900 0.221 0.000 1.179 186 Y CA 2.328 60.540 58.100 0.186 0.000 1.161 186 Y CB -0.313 38.166 38.460 0.031 0.000 0.970 186 Y HN 0.039 nan 8.280 nan 0.000 0.511 187 E N 0.110 120.331 120.200 0.035 0.000 2.077 187 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 187 E C 1.768 178.300 176.600 -0.115 0.000 0.989 187 E CA 1.297 57.653 56.400 -0.074 0.000 0.800 187 E CB -0.214 29.488 29.700 0.002 0.000 0.746 187 E HN 0.379 nan 8.360 nan 0.000 0.452 188 R N 0.441 120.849 120.500 -0.153 0.000 2.514 188 R HA 0.009 4.349 4.340 -0.000 0.000 0.216 188 R C -0.176 175.802 176.300 -0.537 0.000 1.295 188 R CA 0.310 56.229 56.100 -0.302 0.000 1.246 188 R CB -0.305 29.794 30.300 -0.334 0.000 1.057 188 R HN 0.206 nan 8.270 nan 0.000 0.490 189 H N -1.735 117.279 119.070 -0.093 0.000 3.008 189 H HA 0.281 4.837 4.556 -0.000 0.000 0.354 189 H C 0.209 175.399 175.328 -0.231 0.000 1.252 189 H CA -0.873 55.063 56.048 -0.187 0.000 1.117 189 H CB 1.535 31.142 29.762 -0.258 0.000 1.857 189 H HN -0.095 nan 8.280 nan 0.000 0.547 190 N N -0.288 118.316 118.700 -0.160 0.000 2.820 190 N HA -0.024 4.716 4.740 -0.000 0.000 0.236 190 N C 0.299 175.650 175.510 -0.266 0.000 1.023 190 N CA 0.156 53.110 53.050 -0.161 0.000 1.062 190 N CB 0.410 38.831 38.487 -0.109 0.000 1.582 190 N HN 0.253 nan 8.380 nan 0.000 0.485 191 S N 0.071 115.547 115.700 -0.374 0.000 2.480 191 S HA 0.481 4.950 4.470 -0.000 0.000 0.286 191 S C -1.442 172.753 174.600 -0.674 0.000 1.180 191 S CA -0.436 57.526 58.200 -0.396 0.000 1.075 191 S CB 0.067 63.125 63.200 -0.236 0.000 0.996 191 S HN 0.119 nan 8.310 nan 0.000 0.487 192 Y N 2.140 122.178 120.300 -0.437 0.000 2.350 192 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 192 Y C 0.515 176.329 175.900 -0.143 0.000 0.961 192 Y CA -0.593 57.335 58.100 -0.286 0.000 1.100 192 Y CB 2.317 40.528 38.460 -0.416 0.000 1.179 192 Y HN 0.484 nan 8.280 nan 0.000 0.454 193 T N 2.229 116.861 114.554 0.131 0.000 2.893 193 T HA 0.305 4.655 4.350 -0.000 0.000 0.293 193 T C -1.433 173.206 174.700 -0.102 0.000 1.027 193 T CA -0.592 61.522 62.100 0.024 0.000 0.988 193 T CB 1.331 70.172 68.868 -0.046 0.000 1.043 193 T HN 0.714 nan 8.240 nan 0.000 0.461 194 c N 3.761 122.181 118.600 -0.299 0.000 2.264 194 c HA 0.591 5.160 4.570 -0.000 0.000 0.322 194 c C 0.066 173.938 174.090 -0.364 0.000 1.210 194 c CA -0.492 55.450 56.329 -0.644 0.000 1.539 194 c CB -0.993 41.095 42.510 -0.704 0.000 2.167 194 c HN 0.987 nan 8.230 nan 0.000 0.463 195 E N 3.921 123.928 120.200 -0.322 0.000 2.179 195 E HA 0.698 5.048 4.350 -0.000 0.000 0.275 195 E C -0.884 175.604 176.600 -0.186 0.000 0.945 195 E CA -0.308 55.975 56.400 -0.195 0.000 0.792 195 E CB 1.680 31.302 29.700 -0.130 0.000 1.125 195 E HN 0.859 nan 8.360 nan 0.000 0.397 196 A N 3.361 126.094 122.820 -0.145 0.000 2.353 196 A HA 0.399 4.719 4.320 -0.000 0.000 0.299 196 A C -0.629 176.909 177.584 -0.076 0.000 1.089 196 A CA -0.636 51.323 52.037 -0.131 0.000 0.736 196 A CB 1.828 20.723 19.000 -0.175 0.000 1.195 196 A HN 0.484 nan 8.150 nan 0.000 0.447 197 T N 1.893 116.418 114.554 -0.049 0.000 2.758 197 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 197 T C -0.747 173.969 174.700 0.028 0.000 0.981 197 T CA -0.291 61.801 62.100 -0.014 0.000 0.965 197 T CB 0.144 68.999 68.868 -0.022 0.000 0.927 197 T HN 0.761 nan 8.240 nan 0.000 0.448 198 H N 3.707 122.729 119.070 -0.080 0.000 2.930 198 H HA 0.291 4.847 4.556 -0.000 0.000 0.371 198 H C 0.805 176.113 175.328 -0.034 0.000 1.169 198 H CA -0.640 55.361 56.048 -0.077 0.000 1.157 198 H CB 2.088 31.779 29.762 -0.118 0.000 1.789 198 H HN 0.787 nan 8.280 nan 0.000 0.547 199 K N 0.767 120.864 120.400 -0.506 0.000 2.520 199 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 199 K C 0.859 177.387 176.600 -0.121 0.000 1.043 199 K CA 1.994 58.109 56.287 -0.287 0.000 0.944 199 K CB -0.127 32.190 32.500 -0.305 0.000 0.770 199 K HN 0.457 nan 8.250 nan 0.000 0.480 200 T N -2.729 111.835 114.554 0.016 0.000 3.129 200 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 200 T C 0.391 175.146 174.700 0.092 0.000 1.117 200 T CA -0.263 61.915 62.100 0.130 0.000 1.034 200 T CB 0.245 69.277 68.868 0.273 0.000 0.968 200 T HN 0.140 nan 8.240 nan 0.000 0.526 201 S N 0.664 116.401 115.700 0.062 0.000 2.543 201 S HA 0.432 4.901 4.470 -0.000 0.000 0.271 201 S C 0.792 175.401 174.600 0.015 0.000 1.148 201 S CA -0.284 57.939 58.200 0.039 0.000 0.914 201 S CB 1.625 64.852 63.200 0.045 0.000 1.096 201 S HN 0.368 nan 8.310 nan 0.000 0.471 202 T N 0.392 114.951 114.554 0.008 0.000 3.148 202 T HA 0.218 4.568 4.350 -0.000 0.000 0.253 202 T C 0.673 175.372 174.700 -0.003 0.000 1.134 202 T CA 0.414 62.513 62.100 -0.001 0.000 1.051 202 T CB -0.427 68.441 68.868 -0.001 0.000 0.959 202 T HN 0.681 nan 8.240 nan 0.000 0.525 203 S N 1.540 117.240 115.700 0.000 0.000 2.536 203 S HA 0.685 5.154 4.470 -0.000 0.000 0.298 203 S C -3.123 171.473 174.600 -0.007 0.000 1.083 203 S CA -1.794 56.403 58.200 -0.005 0.000 0.995 203 S CB 2.010 65.207 63.200 -0.004 0.000 1.058 203 S HN 0.112 nan 8.310 nan 0.000 0.488 204 P HA 0.313 nan 4.420 nan 0.000 0.275 204 P C -0.779 176.502 177.300 -0.031 0.000 1.228 204 P CA -0.410 62.674 63.100 -0.026 0.000 0.786 204 P CB 0.519 32.198 31.700 -0.036 0.000 0.927 205 I N 2.517 123.063 120.570 -0.041 0.000 2.352 205 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 205 I C 0.060 176.136 176.117 -0.068 0.000 1.036 205 I CA -0.574 60.697 61.300 -0.047 0.000 1.336 205 I CB 1.080 39.048 38.000 -0.054 0.000 1.407 205 I HN 0.031 nan 8.210 nan 0.000 0.497 206 V N 7.360 127.239 119.914 -0.059 0.000 2.487 206 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 206 V C -0.175 175.882 176.094 -0.061 0.000 1.028 206 V CA -0.829 61.429 62.300 -0.069 0.000 0.860 206 V CB 1.792 33.582 31.823 -0.055 0.000 0.991 206 V HN 0.535 nan 8.190 nan 0.000 0.427 207 K N 2.920 123.273 120.400 -0.078 0.000 2.463 207 K HA 0.758 5.078 4.320 -0.000 0.000 0.255 207 K C -0.837 175.748 176.600 -0.025 0.000 0.942 207 K CA -0.298 55.957 56.287 -0.054 0.000 0.814 207 K CB 2.298 34.752 32.500 -0.077 0.000 1.122 207 K HN 0.727 nan 8.250 nan 0.000 0.425 208 S N 1.462 117.173 115.700 0.018 0.000 2.740 208 S HA 0.803 5.272 4.470 -0.000 0.000 0.300 208 S C -1.174 173.530 174.600 0.173 0.000 1.147 208 S CA -0.839 57.392 58.200 0.051 0.000 0.871 208 S CB 1.271 64.462 63.200 -0.015 0.000 1.173 208 S HN 0.525 nan 8.310 nan 0.000 0.510 209 F N -0.023 119.978 119.950 0.085 0.000 2.654 209 F HA 0.576 5.103 4.527 -0.000 0.000 0.314 209 F C -1.697 174.187 175.800 0.141 0.000 1.116 209 F CA -0.835 57.219 58.000 0.090 0.000 1.017 209 F CB 0.894 39.945 39.000 0.086 0.000 1.285 209 F HN 0.482 nan 8.300 nan 0.000 0.448 210 N N 3.239 122.069 118.700 0.217 0.000 2.444 210 N HA 0.278 5.018 4.740 -0.000 0.000 0.262 210 N C -0.348 175.330 175.510 0.280 0.000 0.974 210 N CA -0.666 52.445 53.050 0.102 0.000 0.933 210 N CB 1.391 39.907 38.487 0.048 0.000 1.137 210 N HN 0.848 nan 8.380 nan 0.000 0.498 211 R N 2.392 123.069 120.500 0.296 0.000 4.624 211 R HA 0.264 4.604 4.340 -0.000 0.000 0.214 211 R C -0.175 176.216 176.300 0.151 0.000 2.026 211 R CA -0.009 56.289 56.100 0.329 0.000 1.676 211 R CB -0.746 29.771 30.300 0.362 0.000 1.291 211 R HN 0.373 nan 8.270 nan 0.000 0.739 212 N N -0.348 118.425 118.700 0.121 0.000 2.082 212 N HA 0.077 4.817 4.740 -0.000 0.000 0.228 212 N C -0.702 174.849 175.510 0.069 0.000 1.341 212 N CA 0.067 53.159 53.050 0.069 0.000 0.873 212 N CB 1.085 39.594 38.487 0.036 0.000 1.137 212 N HN 0.593 nan 8.380 nan 0.000 0.505 213 E N 0.000 120.255 120.200 0.092 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.445 56.400 0.075 0.000 0.976 213 E CB 0.000 29.733 29.700 0.055 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440