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 2gk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKINRVEA EDLGVYYcFQ GSHLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.003 0.000 0.812 2 L N 2.283 123.503 121.223 -0.005 0.000 2.584 2 L HA 0.119 4.460 4.340 0.001 0.000 0.272 2 L C -0.491 176.386 176.870 0.012 0.000 1.195 2 L CA 0.286 55.127 54.840 0.002 0.000 0.920 2 L CB 0.268 42.328 42.059 0.002 0.000 1.173 2 L HN -0.118 nan 8.230 nan 0.000 0.489 3 V N 5.390 125.317 119.914 0.022 0.000 2.715 3 V HA 0.465 4.585 4.120 0.001 0.000 0.310 3 V C 0.089 176.206 176.094 0.038 0.000 1.054 3 V CA -0.899 61.421 62.300 0.032 0.000 0.928 3 V CB 1.984 33.829 31.823 0.038 0.000 1.007 3 V HN 0.622 nan 8.190 nan 0.000 0.437 4 M N 3.563 123.188 119.600 0.042 0.000 2.066 4 M HA 0.401 4.881 4.480 0.001 0.000 0.340 4 M C -0.219 176.118 176.300 0.062 0.000 1.053 4 M CA -0.182 55.146 55.300 0.046 0.000 0.983 4 M CB 1.216 33.823 32.600 0.012 0.000 1.520 4 M HN 0.815 nan 8.290 nan 0.000 0.428 5 T N 1.319 115.915 114.554 0.070 0.000 2.875 5 T HA 0.573 4.923 4.350 0.001 0.000 0.284 5 T C -0.228 174.524 174.700 0.088 0.000 0.995 5 T CA -0.801 61.340 62.100 0.070 0.000 1.060 5 T CB 2.097 71.001 68.868 0.061 0.000 0.967 5 T HN 0.602 nan 8.240 nan 0.000 0.476 6 Q N 1.533 121.382 119.800 0.082 0.000 2.310 6 Q HA 0.550 4.890 4.340 0.001 0.000 0.270 6 Q C -0.738 175.316 176.000 0.090 0.000 1.025 6 Q CA -0.715 55.152 55.803 0.108 0.000 0.772 6 Q CB 1.984 30.779 28.738 0.094 0.000 1.253 6 Q HN 0.960 nan 8.270 nan 0.000 0.450 7 T N -0.021 114.594 114.554 0.101 0.000 2.900 7 T HA 0.710 5.061 4.350 0.001 0.000 0.295 7 T C -2.583 172.164 174.700 0.078 0.000 1.044 7 T CA -1.806 60.339 62.100 0.075 0.000 0.995 7 T CB 1.822 70.725 68.868 0.058 0.000 1.072 7 T HN 0.254 nan 8.240 nan 0.000 0.473 8 P HA 0.332 nan 4.420 nan 0.000 0.279 8 P C 1.181 178.511 177.300 0.051 0.000 1.282 8 P CA -0.897 62.233 63.100 0.049 0.000 0.788 8 P CB 0.877 32.602 31.700 0.041 0.000 1.139 9 L N -1.727 119.519 121.223 0.038 0.000 2.109 9 L HA 0.084 4.424 4.340 0.001 0.000 0.207 9 L C 1.307 178.199 176.870 0.036 0.000 1.086 9 L CA 1.167 56.025 54.840 0.030 0.000 0.760 9 L CB -0.865 41.207 42.059 0.022 0.000 0.910 9 L HN 0.349 nan 8.230 nan 0.000 0.437 10 S N -0.276 115.451 115.700 0.045 0.000 2.546 10 S HA 0.567 5.037 4.470 0.001 0.000 0.272 10 S C -1.337 173.300 174.600 0.061 0.000 1.140 10 S CA -0.729 57.507 58.200 0.060 0.000 0.920 10 S CB 2.045 65.278 63.200 0.056 0.000 1.083 10 S HN 0.147 nan 8.310 nan 0.000 0.476 11 L N 5.534 126.801 121.223 0.073 0.000 2.384 11 L HA 0.624 4.964 4.340 0.001 0.000 0.261 11 L C -2.664 174.245 176.870 0.065 0.000 1.024 11 L CA -1.558 53.316 54.840 0.057 0.000 0.899 11 L CB 1.387 43.470 42.059 0.040 0.000 1.243 11 L HN 0.432 nan 8.230 nan 0.000 0.449 12 P HA 0.302 nan 4.420 nan 0.000 0.271 12 P C -1.016 176.322 177.300 0.062 0.000 1.216 12 P CA 0.018 63.170 63.100 0.087 0.000 0.776 12 P CB 1.543 33.299 31.700 0.093 0.000 0.881 13 V N 1.753 121.704 119.914 0.062 0.000 3.279 13 V HA 0.492 4.613 4.120 0.001 0.000 0.296 13 V C -1.392 174.711 176.094 0.015 0.000 1.470 13 V CA -0.516 61.801 62.300 0.027 0.000 1.065 13 V CB 2.465 34.292 31.823 0.006 0.000 1.124 13 V HN 0.545 nan 8.190 nan 0.000 0.461 14 S N 2.404 118.099 115.700 -0.009 0.000 2.532 14 S HA 0.738 5.209 4.470 0.001 0.000 0.301 14 S C -0.847 173.729 174.600 -0.040 0.000 1.083 14 S CA -0.681 57.502 58.200 -0.030 0.000 1.025 14 S CB 1.555 64.737 63.200 -0.031 0.000 1.056 14 S HN 0.707 nan 8.310 nan 0.000 0.494 15 L N 2.593 123.786 121.223 -0.051 0.000 2.667 15 L HA 0.312 4.652 4.340 0.001 0.000 0.278 15 L C 1.545 178.387 176.870 -0.048 0.000 1.217 15 L CA 1.085 55.895 54.840 -0.051 0.000 0.935 15 L CB -0.911 41.115 42.059 -0.055 0.000 1.193 15 L HN 1.151 nan 8.230 nan 0.000 0.493 16 G N 1.635 110.404 108.800 -0.051 0.000 2.308 16 G HA2 -0.235 3.725 3.960 0.001 0.000 0.221 16 G HA3 -0.235 3.725 3.960 0.001 0.000 0.221 16 G C 0.000 174.869 174.900 -0.052 0.000 1.032 16 G CA -0.099 44.971 45.100 -0.049 0.000 0.623 16 G HN 0.587 nan 8.290 nan 0.000 0.506 17 D N 1.267 121.637 120.400 -0.050 0.000 2.225 17 D HA 0.530 5.170 4.640 0.001 0.000 0.249 17 D C 0.827 177.086 176.300 -0.068 0.000 1.052 17 D CA -0.139 53.831 54.000 -0.050 0.000 0.909 17 D CB 1.044 41.822 40.800 -0.036 0.000 1.186 17 D HN 0.624 nan 8.370 nan 0.000 0.431 18 Q N 0.797 120.552 119.800 -0.076 0.000 2.316 18 Q HA 0.639 4.979 4.340 0.001 0.000 0.215 18 Q C -1.299 174.643 176.000 -0.096 0.000 1.020 18 Q CA -0.847 54.894 55.803 -0.104 0.000 0.970 18 Q CB 1.160 29.835 28.738 -0.105 0.000 1.187 18 Q HN 0.376 nan 8.270 nan 0.000 0.546 19 A N 0.760 123.503 122.820 -0.129 0.000 2.380 19 A HA 0.623 4.943 4.320 0.001 0.000 0.315 19 A C -1.124 176.382 177.584 -0.130 0.000 1.101 19 A CA -0.652 51.315 52.037 -0.117 0.000 0.771 19 A CB 2.276 21.194 19.000 -0.137 0.000 1.287 19 A HN 0.598 nan 8.150 nan 0.000 0.436 20 S N 0.986 116.629 115.700 -0.095 0.000 2.707 20 S HA 0.570 5.040 4.470 0.001 0.000 0.303 20 S C -0.934 173.632 174.600 -0.058 0.000 1.132 20 S CA -0.444 57.705 58.200 -0.086 0.000 1.046 20 S CB 0.187 63.357 63.200 -0.051 0.000 1.004 20 S HN 0.487 nan 8.310 nan 0.000 0.483 21 I N 3.334 123.849 120.570 -0.092 0.000 2.371 21 I HA 0.308 4.479 4.170 0.001 0.000 0.282 21 I C 0.294 176.487 176.117 0.128 0.000 1.031 21 I CA -0.472 60.835 61.300 0.012 0.000 1.180 21 I CB 1.393 39.369 38.000 -0.040 0.000 1.336 21 I HN 0.424 nan 8.210 nan 0.000 0.467 22 S N 5.543 121.339 115.700 0.160 0.000 2.465 22 S HA 0.269 4.740 4.470 0.001 0.000 0.279 22 S C -0.425 174.346 174.600 0.284 0.000 1.201 22 S CA -0.331 57.987 58.200 0.197 0.000 1.053 22 S CB 0.581 63.849 63.200 0.114 0.000 0.953 22 S HN 0.763 nan 8.310 nan 0.000 0.488 23 c N 6.279 125.109 118.600 0.384 0.000 2.355 23 c HA 0.700 5.270 4.570 0.001 0.000 0.332 23 c C -0.096 174.164 174.090 0.284 0.000 1.255 23 c CA -0.728 55.803 56.329 0.337 0.000 1.792 23 c CB 0.350 43.078 42.510 0.364 0.000 2.300 23 c HN 1.015 nan 8.230 nan 0.000 0.515 24 R N 3.375 123.987 120.500 0.188 0.000 2.534 24 R HA 0.573 4.914 4.340 0.001 0.000 0.301 24 R C -0.176 176.206 176.300 0.136 0.000 0.961 24 R CA -0.062 56.129 56.100 0.151 0.000 0.871 24 R CB 1.666 32.022 30.300 0.093 0.000 1.170 24 R HN 0.934 nan 8.270 nan 0.000 0.446 25 S N 1.309 117.102 115.700 0.156 0.000 2.616 25 S HA 0.108 4.578 4.470 0.001 0.000 0.277 25 S C 1.083 175.728 174.600 0.074 0.000 1.234 25 S CA -0.437 57.833 58.200 0.118 0.000 1.028 25 S CB 1.810 65.107 63.200 0.161 0.000 0.988 25 S HN 0.717 nan 8.310 nan 0.000 0.522 26 S N 0.893 116.624 115.700 0.052 0.000 2.481 26 S HA -0.043 4.427 4.470 0.001 0.000 0.231 26 S C 1.185 175.800 174.600 0.026 0.000 0.996 26 S CA 0.785 59.005 58.200 0.033 0.000 0.942 26 S CB -0.658 62.555 63.200 0.022 0.000 0.768 26 S HN 0.921 nan 8.310 nan 0.000 0.520 27 S N 1.217 116.907 115.700 -0.018 0.000 2.918 27 S HA 0.120 4.590 4.470 0.001 0.000 0.264 27 S C 0.651 175.240 174.600 -0.018 0.000 1.078 27 S CA -0.077 58.118 58.200 -0.010 0.000 0.918 27 S CB -0.759 62.441 63.200 -0.001 0.000 0.882 27 S HN 0.579 nan 8.310 nan 0.000 0.466 28 N N 2.874 121.558 118.700 -0.027 0.000 2.471 28 N HA 0.361 5.101 4.740 0.001 0.000 0.205 28 N C 1.209 176.685 175.510 -0.057 0.000 1.251 28 N CA 0.508 53.538 53.050 -0.034 0.000 0.843 28 N CB -0.718 37.751 38.487 -0.031 0.000 1.044 28 N HN 0.561 nan 8.380 nan 0.000 0.461 29 G N -0.011 108.756 108.800 -0.056 0.000 2.291 29 G HA2 -0.387 3.574 3.960 0.001 0.000 0.287 29 G HA3 -0.387 3.574 3.960 0.001 0.000 0.287 29 G C -0.129 174.710 174.900 -0.102 0.000 0.998 29 G CA 0.337 45.403 45.100 -0.057 0.000 0.728 29 G HN 0.452 nan 8.290 nan 0.000 0.519 30 N N 0.311 118.902 118.700 -0.182 0.000 2.420 30 N HA 0.448 5.188 4.740 0.001 0.000 0.249 30 N C -0.020 175.190 175.510 -0.500 0.000 1.033 30 N CA 0.460 53.313 53.050 -0.327 0.000 0.944 30 N CB 1.214 39.464 38.487 -0.395 0.000 1.113 30 N HN 0.222 nan 8.380 nan 0.000 0.502 31 T N 3.235 117.563 114.554 -0.376 0.000 2.743 31 T HA 0.266 4.616 4.350 0.001 0.000 0.292 31 T C -0.545 173.930 174.700 -0.374 0.000 0.972 31 T CA -0.430 61.456 62.100 -0.358 0.000 0.967 31 T CB -0.058 68.727 68.868 -0.138 0.000 0.926 31 T HN 0.221 nan 8.240 nan 0.000 0.459 32 Y N 5.694 125.867 120.300 -0.212 0.000 2.667 32 Y HA 0.365 4.915 4.550 0.001 0.000 0.340 32 Y C 0.234 175.975 175.900 -0.264 0.000 1.303 32 Y CA -1.347 56.633 58.100 -0.199 0.000 1.769 32 Y CB -0.376 37.971 38.460 -0.189 0.000 1.804 32 Y HN 0.558 nan 8.280 nan 0.000 0.451 33 L N 2.813 123.941 121.223 -0.159 0.000 2.262 33 L HA 0.504 4.845 4.340 0.001 0.000 0.288 33 L C -0.403 176.435 176.870 -0.053 0.000 1.035 33 L CA -0.353 54.343 54.840 -0.240 0.000 0.820 33 L CB 0.515 42.278 42.059 -0.494 0.000 1.204 33 L HN 0.236 nan 8.230 nan 0.000 0.424 34 E N 3.562 123.779 120.200 0.027 0.000 2.222 34 E HA 0.313 4.664 4.350 0.001 0.000 0.272 34 E C -1.514 175.073 176.600 -0.021 0.000 0.982 34 E CA -0.450 56.022 56.400 0.119 0.000 0.842 34 E CB 1.186 31.055 29.700 0.283 0.000 1.144 34 E HN 0.569 nan 8.360 nan 0.000 0.397 35 W N 0.869 122.158 121.300 -0.018 0.000 2.666 35 W HA 0.416 5.076 4.660 0.000 0.000 0.334 35 W C -0.771 175.641 176.519 -0.178 0.000 1.051 35 W CA -0.359 57.026 57.345 0.067 0.000 1.224 35 W CB 1.033 30.541 29.460 0.080 0.000 1.405 35 W HN 0.428 nan 8.180 nan 0.000 0.513 36 Y N 2.337 122.826 120.300 0.315 0.000 2.553 36 Y HA 0.650 5.200 4.550 0.001 0.000 0.347 36 Y C -0.802 175.164 175.900 0.110 0.000 1.019 36 Y CA -1.383 56.799 58.100 0.137 0.000 1.032 36 Y CB 1.905 40.377 38.460 0.020 0.000 1.284 36 Y HN 0.195 nan 8.280 nan 0.000 0.466 37 L N 2.160 123.429 121.223 0.078 0.000 2.408 37 L HA 0.604 4.944 4.340 0.001 0.000 0.268 37 L C -1.236 175.595 176.870 -0.066 0.000 0.986 37 L CA -0.695 54.045 54.840 -0.167 0.000 0.820 37 L CB 2.271 44.020 42.059 -0.517 0.000 1.303 37 L HN 0.734 nan 8.230 nan 0.000 0.411 38 Q N 3.144 122.913 119.800 -0.051 0.000 2.454 38 Q HA 0.453 4.794 4.340 0.001 0.000 0.255 38 Q C -0.869 175.118 176.000 -0.021 0.000 1.034 38 Q CA -0.581 55.202 55.803 -0.032 0.000 0.736 38 Q CB 0.836 29.551 28.738 -0.037 0.000 1.210 38 Q HN 0.677 nan 8.270 nan 0.000 0.500 39 K N 2.652 123.035 120.400 -0.027 0.000 2.159 39 K HA 0.216 4.536 4.320 0.001 0.000 0.242 39 K C -2.340 174.262 176.600 0.002 0.000 1.043 39 K CA -1.209 55.073 56.287 -0.009 0.000 0.856 39 K CB -0.208 32.289 32.500 -0.006 0.000 1.072 39 K HN 0.429 nan 8.250 nan 0.000 0.514 40 P HA -0.018 nan 4.420 nan 0.000 0.267 40 P C 0.635 177.935 177.300 0.001 0.000 1.205 40 P CA 0.859 63.966 63.100 0.011 0.000 0.765 40 P CB 0.576 32.283 31.700 0.011 0.000 0.828 41 G N 2.333 111.132 108.800 -0.001 0.000 2.623 41 G HA2 -0.290 3.671 3.960 0.001 0.000 0.241 41 G HA3 -0.290 3.671 3.960 0.001 0.000 0.241 41 G C 0.254 175.142 174.900 -0.021 0.000 1.114 41 G CA -0.026 45.067 45.100 -0.011 0.000 0.682 41 G HN 0.609 nan 8.290 nan 0.000 0.524 42 Q N 1.512 121.301 119.800 -0.019 0.000 2.392 42 Q HA 0.433 4.774 4.340 0.001 0.000 0.262 42 Q C 0.538 176.514 176.000 -0.041 0.000 1.003 42 Q CA 0.608 56.397 55.803 -0.024 0.000 0.888 42 Q CB 0.915 29.644 28.738 -0.015 0.000 1.260 42 Q HN 0.551 nan 8.270 nan 0.000 0.435 43 S N 2.416 118.088 115.700 -0.046 0.000 2.614 43 S HA 0.360 4.831 4.470 0.001 0.000 0.265 43 S C -2.167 172.396 174.600 -0.062 0.000 1.303 43 S CA -1.130 57.026 58.200 -0.074 0.000 1.000 43 S CB 0.060 63.217 63.200 -0.070 0.000 0.935 43 S HN 0.417 nan 8.310 nan 0.000 0.551 44 P HA 0.234 nan 4.420 nan 0.000 0.269 44 P C -0.767 176.610 177.300 0.128 0.000 1.215 44 P CA -0.332 62.751 63.100 -0.028 0.000 0.780 44 P CB 0.223 31.795 31.700 -0.214 0.000 0.898 45 K N 1.653 122.192 120.400 0.233 0.000 2.501 45 K HA 0.492 4.812 4.320 0.001 0.000 0.252 45 K C -1.089 175.488 176.600 -0.039 0.000 0.934 45 K CA -1.187 55.200 56.287 0.166 0.000 0.797 45 K CB 1.214 33.758 32.500 0.073 0.000 1.270 45 K HN 0.160 nan 8.250 nan 0.000 0.431 46 L N 3.904 124.928 121.223 -0.331 0.000 2.514 46 L HA 0.055 4.395 4.340 0.001 0.000 0.280 46 L C -0.020 176.676 176.870 -0.289 0.000 1.223 46 L CA 0.493 54.885 54.840 -0.746 0.000 0.864 46 L CB 0.216 41.692 42.059 -0.972 0.000 1.118 46 L HN 0.932 nan 8.230 nan 0.000 0.494 47 L N 4.374 125.448 121.223 -0.249 0.000 2.675 47 L HA 0.339 4.679 4.340 0.001 0.000 0.178 47 L C -0.220 176.665 176.870 0.025 0.000 1.135 47 L CA -0.316 54.446 54.840 -0.130 0.000 0.855 47 L CB -0.064 41.849 42.059 -0.244 0.000 1.235 47 L HN 0.381 nan 8.230 nan 0.000 0.499 48 I N 0.622 121.235 120.570 0.071 0.000 2.418 48 I HA 0.153 4.324 4.170 0.001 0.000 0.287 48 I C -0.461 175.763 176.117 0.179 0.000 1.008 48 I CA -0.415 60.974 61.300 0.148 0.000 1.104 48 I CB 1.335 39.396 38.000 0.102 0.000 1.264 48 I HN 0.273 nan 8.210 nan 0.000 0.438 49 Y N 3.148 123.447 120.300 -0.000 0.000 2.531 49 Y HA 0.536 5.086 4.550 0.001 0.000 0.249 49 Y C 0.240 176.170 175.900 0.050 0.000 1.168 49 Y CA -0.676 57.402 58.100 -0.036 0.000 1.226 49 Y CB 0.277 38.647 38.460 -0.150 0.000 1.177 49 Y HN 0.464 nan 8.280 nan 0.000 0.527 50 K N 0.644 120.883 120.400 -0.268 0.000 3.335 50 K HA 0.385 4.705 4.320 0.001 0.000 0.179 50 K C -0.086 176.444 176.600 -0.118 0.000 1.179 50 K CA 0.245 56.418 56.287 -0.190 0.000 0.763 50 K CB 1.047 33.379 32.500 -0.279 0.000 1.022 50 K HN 0.090 nan 8.250 nan 0.000 0.560 51 V N -1.490 118.414 119.914 -0.017 0.000 0.456 51 V HA -0.449 3.671 4.120 0.001 0.000 0.092 51 V C 0.872 177.015 176.094 0.080 0.000 2.503 51 V CA 2.426 64.773 62.300 0.077 0.000 3.694 51 V CB -1.420 30.463 31.823 0.100 0.000 0.970 51 V HN 0.622 nan 8.190 nan 0.000 1.019 52 S N -1.613 114.086 115.700 -0.001 0.000 2.847 52 S HA 0.276 4.747 4.470 0.001 0.000 0.254 52 S C 0.077 174.651 174.600 -0.044 0.000 1.039 52 S CA -0.185 58.011 58.200 -0.006 0.000 1.113 52 S CB 0.271 63.477 63.200 0.010 0.000 1.092 52 S HN 0.643 nan 8.310 nan 0.000 0.620 53 N N 2.903 121.514 118.700 -0.148 0.000 2.439 53 N HA 0.304 5.044 4.740 0.001 0.000 0.249 53 N C -0.177 175.362 175.510 0.049 0.000 1.003 53 N CA -0.188 52.746 53.050 -0.192 0.000 0.942 53 N CB 1.102 39.138 38.487 -0.751 0.000 1.115 53 N HN 0.310 nan 8.380 nan 0.000 0.505 54 R N 1.020 121.621 120.500 0.168 0.000 2.758 54 R HA 0.052 4.393 4.340 0.001 0.000 0.263 54 R C -0.166 176.399 176.300 0.443 0.000 1.010 54 R CA 0.341 56.589 56.100 0.248 0.000 1.114 54 R CB 0.352 30.759 30.300 0.179 0.000 0.985 54 R HN 0.307 nan 8.270 nan 0.000 0.439 55 F N 0.615 120.643 119.950 0.130 0.000 2.450 55 F HA 0.294 4.822 4.527 0.001 0.000 0.328 55 F C -0.016 175.797 175.800 0.021 0.000 1.068 55 F CA -1.164 56.869 58.000 0.054 0.000 1.007 55 F CB 1.337 40.321 39.000 -0.026 0.000 1.251 55 F HN 0.607 nan 8.300 nan 0.000 0.492 56 S N 1.411 116.728 115.700 -0.639 0.000 2.549 56 S HA 0.441 4.911 4.470 0.001 0.000 0.283 56 S C 0.881 175.245 174.600 -0.393 0.000 1.320 56 S CA 0.088 57.988 58.200 -0.501 0.000 1.058 56 S CB 0.585 63.430 63.200 -0.592 0.000 0.882 56 S HN 1.708 nan 8.310 nan 0.000 0.498 57 G N 1.590 110.283 108.800 -0.179 0.000 2.417 57 G HA2 -0.295 3.665 3.960 0.001 0.000 0.233 57 G HA3 -0.295 3.665 3.960 0.001 0.000 0.233 57 G C 0.195 175.089 174.900 -0.011 0.000 1.103 57 G CA -0.060 44.985 45.100 -0.091 0.000 0.647 57 G HN 1.261 nan 8.290 nan 0.000 0.512 58 V N 5.174 125.095 119.914 0.012 0.000 2.509 58 V HA 0.314 4.435 4.120 0.001 0.000 0.297 58 V C -0.520 175.651 176.094 0.128 0.000 1.014 58 V CA -0.095 62.258 62.300 0.088 0.000 1.127 58 V CB 0.801 32.701 31.823 0.128 0.000 0.925 58 V HN 0.471 nan 8.190 nan 0.000 0.480 59 P HA 0.223 nan 4.420 nan 0.000 0.276 59 P C 0.021 177.431 177.300 0.184 0.000 1.261 59 P CA -0.511 62.694 63.100 0.176 0.000 0.800 59 P CB 0.791 32.611 31.700 0.200 0.000 1.066 60 D N -0.019 120.442 120.400 0.101 0.000 2.264 60 D HA -0.135 4.506 4.640 0.001 0.000 0.208 60 D C 1.455 177.776 176.300 0.035 0.000 0.966 60 D CA 0.958 54.998 54.000 0.067 0.000 0.864 60 D CB -0.543 40.277 40.800 0.033 0.000 0.933 60 D HN 0.332 nan 8.370 nan 0.000 0.499 61 R N -0.505 119.992 120.500 -0.006 0.000 2.285 61 R HA 0.046 4.386 4.340 0.001 0.000 0.213 61 R C -0.143 175.999 176.300 -0.263 0.000 1.068 61 R CA 0.288 56.298 56.100 -0.151 0.000 1.004 61 R CB -0.302 29.855 30.300 -0.239 0.000 0.873 61 R HN 0.191 nan 8.270 nan 0.000 0.467 62 F N 0.440 120.380 119.950 -0.016 0.000 2.410 62 F HA 0.248 4.775 4.527 0.001 0.000 0.349 62 F C 0.419 176.189 175.800 -0.049 0.000 1.117 62 F CA -0.274 57.703 58.000 -0.040 0.000 1.104 62 F CB 1.742 40.741 39.000 -0.001 0.000 1.122 62 F HN -0.241 nan 8.300 nan 0.000 0.483 63 S N 1.996 117.743 115.700 0.078 0.000 2.526 63 S HA 0.783 5.253 4.470 0.001 0.000 0.293 63 S C -0.324 174.259 174.600 -0.029 0.000 1.092 63 S CA -0.649 57.563 58.200 0.020 0.000 0.980 63 S CB 1.348 64.536 63.200 -0.019 0.000 1.048 63 S HN 0.841 nan 8.310 nan 0.000 0.483 64 G N 2.539 111.328 108.800 -0.018 0.000 2.347 64 G HA2 0.534 4.495 3.960 0.001 0.000 0.314 64 G HA3 0.534 4.495 3.960 0.001 0.000 0.314 64 G C -0.498 174.406 174.900 0.008 0.000 1.126 64 G CA -0.454 44.624 45.100 -0.037 0.000 0.929 64 G HN 0.742 nan 8.290 nan 0.000 0.441 65 S N 0.453 116.164 115.700 0.019 0.000 2.664 65 S HA 0.960 5.430 4.470 0.001 0.000 0.304 65 S C 0.058 174.789 174.600 0.219 0.000 1.099 65 S CA -0.490 57.755 58.200 0.075 0.000 1.003 65 S CB 2.352 65.569 63.200 0.027 0.000 1.092 65 S HN 1.725 nan 8.310 nan 0.000 0.525 66 G N -0.385 108.535 108.800 0.200 0.000 2.351 66 G HA2 0.393 4.354 3.960 0.001 0.000 0.296 66 G HA3 0.393 4.354 3.960 0.001 0.000 0.296 66 G C -0.272 174.616 174.900 -0.021 0.000 1.685 66 G CA -0.291 44.976 45.100 0.280 0.000 0.936 66 G HN 0.541 nan 8.290 nan 0.000 0.714 67 S N -0.467 114.974 115.700 -0.433 0.000 2.559 67 S HA 0.585 5.056 4.470 0.001 0.000 0.212 67 S C 1.732 176.097 174.600 -0.392 0.000 0.994 67 S CA 1.811 59.815 58.200 -0.327 0.000 0.903 67 S CB 0.230 63.265 63.200 -0.275 0.000 0.861 67 S HN 1.951 nan 8.310 nan 0.000 0.601 68 G N -0.330 108.032 108.800 -0.729 0.000 4.234 68 G HA2 0.018 3.978 3.960 0.001 0.000 0.206 68 G HA3 0.018 3.978 3.960 0.001 0.000 0.206 68 G C 1.025 175.731 174.900 -0.322 0.000 1.204 68 G CA 0.747 45.632 45.100 -0.359 0.000 0.998 68 G HN 0.425 nan 8.290 nan 0.000 0.417 69 T N 0.858 115.227 114.554 -0.308 0.000 2.976 69 T HA 0.227 4.577 4.350 0.001 0.000 0.257 69 T C 0.018 174.618 174.700 -0.166 0.000 1.051 69 T CA 1.109 63.138 62.100 -0.119 0.000 1.141 69 T CB 0.087 68.912 68.868 -0.071 0.000 0.881 69 T HN 0.280 nan 8.240 nan 0.000 0.461 70 D N 0.497 120.635 120.400 -0.436 0.000 2.492 70 D HA 0.578 5.219 4.640 0.001 0.000 0.248 70 D C -1.193 174.820 176.300 -0.478 0.000 1.101 70 D CA -0.495 53.348 54.000 -0.261 0.000 0.840 70 D CB 1.181 41.908 40.800 -0.121 0.000 1.209 70 D HN 0.132 nan 8.370 nan 0.000 0.524 71 F N 0.290 120.310 119.950 0.117 0.000 2.598 71 F HA 0.690 5.217 4.527 0.001 0.000 0.327 71 F C 0.365 176.275 175.800 0.184 0.000 1.057 71 F CA -0.799 57.294 58.000 0.154 0.000 0.957 71 F CB 2.064 41.196 39.000 0.221 0.000 1.278 71 F HN 0.041 nan 8.300 nan 0.000 0.484 72 T N 1.334 116.068 114.554 0.299 0.000 2.893 72 T HA 0.604 4.954 4.350 0.001 0.000 0.293 72 T C -1.442 173.202 174.700 -0.094 0.000 1.027 72 T CA -0.589 61.584 62.100 0.122 0.000 0.988 72 T CB 2.046 70.936 68.868 0.037 0.000 1.043 72 T HN 0.549 nan 8.240 nan 0.000 0.461 73 L N 2.325 123.316 121.223 -0.387 0.000 2.287 73 L HA 0.580 4.920 4.340 0.001 0.000 0.287 73 L C -0.639 176.019 176.870 -0.354 0.000 1.022 73 L CA -0.274 54.161 54.840 -0.675 0.000 0.814 73 L CB 0.681 41.878 42.059 -1.438 0.000 1.217 73 L HN 0.516 nan 8.230 nan 0.000 0.420 74 K N 6.787 127.043 120.400 -0.239 0.000 2.323 74 K HA 0.557 4.877 4.320 0.001 0.000 0.259 74 K C -1.390 175.086 176.600 -0.206 0.000 0.947 74 K CA -0.549 55.628 56.287 -0.183 0.000 0.819 74 K CB 1.901 34.326 32.500 -0.125 0.000 1.109 74 K HN 0.517 nan 8.250 nan 0.000 0.429 75 I N 1.886 122.284 120.570 -0.285 0.000 2.410 75 I HA 0.257 4.427 4.170 0.001 0.000 0.286 75 I C -0.662 175.263 176.117 -0.319 0.000 1.009 75 I CA -0.806 60.215 61.300 -0.465 0.000 1.111 75 I CB 1.419 39.040 38.000 -0.632 0.000 1.262 75 I HN 0.424 nan 8.210 nan 0.000 0.443 76 N N 5.066 123.596 118.700 -0.283 0.000 2.492 76 N HA 0.515 5.255 4.740 0.001 0.000 0.289 76 N C -0.489 174.917 175.510 -0.174 0.000 1.133 76 N CA -0.942 51.997 53.050 -0.185 0.000 0.961 76 N CB 0.670 39.076 38.487 -0.136 0.000 1.186 76 N HN 0.335 nan 8.380 nan 0.000 0.493 77 R N -0.501 119.927 120.500 -0.121 0.000 3.092 77 R HA -0.147 4.193 4.340 0.001 0.000 0.245 77 R C -0.987 175.251 176.300 -0.103 0.000 0.881 77 R CA 0.039 56.082 56.100 -0.095 0.000 0.614 77 R CB -2.187 28.066 30.300 -0.079 0.000 1.128 77 R HN 0.372 nan 8.270 nan 0.000 0.483 78 V N 1.699 121.550 119.914 -0.105 0.000 2.617 78 V HA -0.119 4.002 4.120 0.001 0.000 0.304 78 V C 1.344 177.407 176.094 -0.050 0.000 1.040 78 V CA 1.006 63.252 62.300 -0.091 0.000 1.149 78 V CB 0.603 32.386 31.823 -0.067 0.000 0.914 78 V HN 0.326 nan 8.190 nan 0.000 0.487 79 E N 3.239 123.422 120.200 -0.027 0.000 2.232 79 E HA 0.581 4.932 4.350 0.001 0.000 0.265 79 E C 0.844 177.456 176.600 0.021 0.000 1.001 79 E CA -0.250 56.148 56.400 -0.004 0.000 0.870 79 E CB 1.218 30.924 29.700 0.010 0.000 1.175 79 E HN 0.644 nan 8.360 nan 0.000 0.407 80 A N 1.138 123.963 122.820 0.008 0.000 2.119 80 A HA -0.145 4.175 4.320 0.001 0.000 0.217 80 A C 1.523 179.129 177.584 0.036 0.000 1.153 80 A CA 1.132 53.175 52.037 0.011 0.000 0.692 80 A CB -0.422 18.566 19.000 -0.020 0.000 0.799 80 A HN 0.654 nan 8.150 nan 0.000 0.458 81 E N 0.293 120.522 120.200 0.049 0.000 2.274 81 E HA -0.117 4.233 4.350 0.001 0.000 0.194 81 E C 0.845 177.520 176.600 0.126 0.000 0.996 81 E CA 0.896 57.338 56.400 0.070 0.000 0.840 81 E CB -0.064 29.675 29.700 0.066 0.000 0.772 81 E HN 0.494 nan 8.360 nan 0.000 0.491 82 D N 0.457 120.958 120.400 0.168 0.000 2.269 82 D HA -0.071 4.569 4.640 0.001 0.000 0.208 82 D C 0.509 176.983 176.300 0.290 0.000 0.963 82 D CA 0.289 54.474 54.000 0.308 0.000 0.864 82 D CB -0.071 40.905 40.800 0.293 0.000 0.936 82 D HN 0.073 nan 8.370 nan 0.000 0.505 83 L N 0.609 121.937 121.223 0.175 0.000 2.653 83 L HA 0.215 4.556 4.340 0.001 0.000 0.288 83 L C 1.088 178.024 176.870 0.110 0.000 1.243 83 L CA 1.223 56.149 54.840 0.143 0.000 0.906 83 L CB -0.502 41.601 42.059 0.073 0.000 1.154 83 L HN 0.323 nan 8.230 nan 0.000 0.498 84 G N 2.985 111.861 108.800 0.127 0.000 2.346 84 G HA2 0.172 4.132 3.960 0.001 0.000 0.294 84 G HA3 0.172 4.132 3.960 0.001 0.000 0.294 84 G C -1.607 173.343 174.900 0.084 0.000 1.294 84 G CA -0.488 44.648 45.100 0.060 0.000 0.962 84 G HN 0.552 nan 8.290 nan 0.000 0.508 85 V N 0.383 120.328 119.914 0.051 0.000 2.427 85 V HA 0.614 4.735 4.120 0.001 0.000 0.286 85 V C -0.755 175.405 176.094 0.111 0.000 1.034 85 V CA -0.660 61.718 62.300 0.130 0.000 0.893 85 V CB 1.064 32.994 31.823 0.179 0.000 0.982 85 V HN 0.589 nan 8.190 nan 0.000 0.452 86 Y N 3.847 124.284 120.300 0.229 0.000 2.328 86 Y HA 0.655 5.206 4.550 0.001 0.000 0.337 86 Y C -0.501 175.579 175.900 0.299 0.000 1.008 86 Y CA -0.523 57.805 58.100 0.381 0.000 1.129 86 Y CB 1.309 40.020 38.460 0.418 0.000 1.185 86 Y HN 0.536 nan 8.280 nan 0.000 0.476 87 Y N 1.628 122.152 120.300 0.373 0.000 2.409 87 Y HA 0.510 5.061 4.550 0.001 0.000 0.343 87 Y C 0.013 175.862 175.900 -0.085 0.000 0.973 87 Y CA -1.992 56.217 58.100 0.183 0.000 1.064 87 Y CB 1.092 39.662 38.460 0.183 0.000 1.207 87 Y HN 0.692 nan 8.280 nan 0.000 0.452 88 c N 1.282 119.659 118.600 -0.371 0.000 2.405 88 c HA 0.787 5.358 4.570 0.001 0.000 0.365 88 c C -0.562 173.376 174.090 -0.253 0.000 1.233 88 c CA -1.116 54.633 56.329 -0.967 0.000 2.230 88 c CB 0.045 41.727 42.510 -1.379 0.000 2.443 88 c HN 0.740 nan 8.230 nan 0.000 0.556 89 F N 2.551 122.226 119.950 -0.458 0.000 2.562 89 F HA 0.404 4.931 4.527 0.001 0.000 0.319 89 F C -0.298 175.312 175.800 -0.318 0.000 1.154 89 F CA -0.477 57.302 58.000 -0.370 0.000 0.931 89 F CB 1.287 40.078 39.000 -0.349 0.000 1.198 89 F HN 0.887 nan 8.300 nan 0.000 0.444 90 Q N 4.238 123.601 119.800 -0.728 0.000 2.256 90 Q HA 0.525 4.865 4.340 0.001 0.000 0.254 90 Q C -0.375 175.130 176.000 -0.826 0.000 0.916 90 Q CA -0.134 55.309 55.803 -0.600 0.000 0.932 90 Q CB 1.621 30.147 28.738 -0.353 0.000 1.207 90 Q HN 1.013 nan 8.270 nan 0.000 0.426 91 G N 2.504 111.037 108.800 -0.444 0.000 3.969 91 G HA2 0.099 4.059 3.960 0.001 0.000 0.291 91 G HA3 0.099 4.059 3.960 0.001 0.000 0.291 91 G C 0.499 175.420 174.900 0.035 0.000 1.016 91 G CA -0.046 44.867 45.100 -0.312 0.000 0.819 91 G HN 0.614 nan 8.290 nan 0.000 0.493 92 S N 0.524 116.166 115.700 -0.098 0.000 2.329 92 S HA 0.070 4.541 4.470 0.001 0.000 0.215 92 S C 0.887 175.304 174.600 -0.305 0.000 1.031 92 S CA 0.454 58.512 58.200 -0.236 0.000 0.985 92 S CB -0.179 62.626 63.200 -0.660 0.000 0.917 92 S HN 0.607 nan 8.310 nan 0.000 0.441 93 H N -0.296 118.757 119.070 -0.027 0.000 2.567 93 H HA 0.534 5.091 4.556 0.001 0.000 0.345 93 H C -0.812 174.483 175.328 -0.055 0.000 1.169 93 H CA -0.860 55.172 56.048 -0.027 0.000 1.227 93 H CB 0.846 30.592 29.762 -0.027 0.000 1.607 93 H HN 0.115 nan 8.280 nan 0.000 0.534 94 L N 2.216 123.496 121.223 0.095 0.000 2.350 94 L HA 0.278 4.618 4.340 0.001 0.000 0.275 94 L C -1.806 175.082 176.870 0.029 0.000 1.099 94 L CA -1.823 53.036 54.840 0.032 0.000 0.808 94 L CB 0.465 42.538 42.059 0.023 0.000 1.149 94 L HN 0.453 nan 8.230 nan 0.000 0.442 95 P HA 0.290 nan 4.420 nan 0.000 0.279 95 P C -2.602 174.671 177.300 -0.044 0.000 1.239 95 P CA -1.298 61.803 63.100 0.001 0.000 0.789 95 P CB 0.049 31.760 31.700 0.018 0.000 0.933 96 P HA 0.144 nan 4.420 nan 0.000 0.275 96 P C -0.696 176.428 177.300 -0.292 0.000 1.228 96 P CA -0.061 62.856 63.100 -0.306 0.000 0.786 96 P CB 0.701 32.196 31.700 -0.341 0.000 0.927 97 T N -0.940 113.311 114.554 -0.505 0.000 2.906 97 T HA 0.721 5.071 4.350 0.001 0.000 0.295 97 T C -0.718 173.881 174.700 -0.168 0.000 1.075 97 T CA -0.572 61.416 62.100 -0.186 0.000 1.005 97 T CB 0.926 69.752 68.868 -0.070 0.000 1.136 97 T HN 0.108 nan 8.240 nan 0.000 0.498 98 F N 0.003 120.088 119.950 0.226 0.000 2.522 98 F HA 0.700 5.227 4.527 0.001 0.000 0.324 98 F C 1.112 177.012 175.800 0.168 0.000 1.077 98 F CA -0.622 57.532 58.000 0.257 0.000 0.944 98 F CB 1.876 40.980 39.000 0.174 0.000 1.175 98 F HN 1.011 nan 8.300 nan 0.000 0.468 99 G N 0.090 109.112 108.800 0.369 0.000 2.621 99 G HA2 0.399 4.359 3.960 0.001 0.000 0.271 99 G HA3 0.399 4.359 3.960 0.001 0.000 0.271 99 G C 0.758 175.812 174.900 0.256 0.000 1.236 99 G CA -0.390 44.840 45.100 0.216 0.000 0.958 99 G HN 0.944 nan 8.290 nan 0.000 0.512 100 G N -1.044 107.806 108.800 0.085 0.000 3.327 100 G HA2 0.500 4.460 3.960 0.001 0.000 0.240 100 G HA3 0.500 4.460 3.960 0.001 0.000 0.240 100 G C 0.988 175.724 174.900 -0.273 0.000 1.222 100 G CA 0.749 45.865 45.100 0.026 0.000 0.871 100 G HN 1.680 nan 8.290 nan 0.000 0.525 101 G N -0.348 108.000 108.800 -0.754 0.000 3.222 101 G HA2 -0.110 3.851 3.960 0.001 0.000 0.685 101 G HA3 -0.110 3.851 3.960 0.001 0.000 0.685 101 G C -0.149 174.477 174.900 -0.456 0.000 1.498 101 G CA -0.002 44.243 45.100 -1.425 0.000 1.195 101 G HN 0.490 nan 8.290 nan 0.000 0.602 102 T N 3.146 117.600 114.554 -0.167 0.000 2.771 102 T HA 0.411 4.761 4.350 0.001 0.000 0.281 102 T C 0.621 175.390 174.700 0.115 0.000 0.982 102 T CA -0.522 61.601 62.100 0.038 0.000 0.978 102 T CB 1.260 70.218 68.868 0.150 0.000 0.930 102 T HN 0.599 nan 8.240 nan 0.000 0.447 103 K N 3.649 124.101 120.400 0.086 0.000 2.292 103 K HA 0.230 4.550 4.320 0.001 0.000 0.290 103 K C -0.530 176.166 176.600 0.160 0.000 1.083 103 K CA -0.635 55.725 56.287 0.121 0.000 0.918 103 K CB 0.167 32.718 32.500 0.084 0.000 1.089 103 K HN 0.324 nan 8.250 nan 0.000 0.473 104 L N 5.656 127.020 121.223 0.234 0.000 2.283 104 L HA 0.194 4.534 4.340 0.001 0.000 0.287 104 L C -0.498 176.481 176.870 0.182 0.000 1.073 104 L CA 0.301 55.273 54.840 0.219 0.000 0.822 104 L CB 0.677 42.932 42.059 0.327 0.000 1.186 104 L HN 0.607 nan 8.230 nan 0.000 0.436 105 E N 5.580 125.871 120.200 0.152 0.000 2.224 105 E HA 0.429 4.780 4.350 0.001 0.000 0.265 105 E C -1.365 175.337 176.600 0.170 0.000 0.878 105 E CA -0.759 55.745 56.400 0.172 0.000 0.759 105 E CB 1.595 31.408 29.700 0.189 0.000 1.164 105 E HN 0.626 nan 8.360 nan 0.000 0.414 106 I N 2.821 123.495 120.570 0.175 0.000 2.488 106 I HA 0.286 4.456 4.170 0.001 0.000 0.299 106 I C -0.158 176.051 176.117 0.154 0.000 0.984 106 I CA -0.627 60.744 61.300 0.118 0.000 1.250 106 I CB 1.393 39.422 38.000 0.050 0.000 1.389 106 I HN 0.441 nan 8.210 nan 0.000 0.488 107 K N 5.604 126.012 120.400 0.013 0.000 2.323 107 K HA 0.583 4.903 4.320 0.001 0.000 0.259 107 K C -0.678 175.739 176.600 -0.306 0.000 0.947 107 K CA -0.706 55.494 56.287 -0.144 0.000 0.819 107 K CB 1.776 34.301 32.500 0.041 0.000 1.109 107 K HN 0.465 nan 8.250 nan 0.000 0.429 108 R N 1.128 121.269 120.500 -0.599 0.000 3.412 108 R HA 0.731 5.071 4.340 0.001 0.000 0.216 108 R C -0.630 175.512 176.300 -0.264 0.000 1.677 108 R CA -1.070 54.800 56.100 -0.384 0.000 0.931 108 R CB -0.118 29.947 30.300 -0.391 0.000 2.019 108 R HN 0.446 nan 8.270 nan 0.000 0.537 109 A N 0.816 123.537 122.820 -0.164 0.000 2.327 109 A HA 0.339 4.660 4.320 0.001 0.000 0.283 109 A C -0.909 176.688 177.584 0.022 0.000 1.127 109 A CA -0.561 51.445 52.037 -0.051 0.000 0.810 109 A CB 0.078 19.067 19.000 -0.018 0.000 1.066 109 A HN 0.547 nan 8.150 nan 0.000 0.492 110 D N 1.062 121.526 120.400 0.108 0.000 2.450 110 D HA 0.424 5.064 4.640 0.001 0.000 0.247 110 D C 0.206 176.639 176.300 0.221 0.000 1.162 110 D CA 1.353 55.494 54.000 0.235 0.000 0.879 110 D CB 0.868 41.782 40.800 0.189 0.000 1.163 110 D HN 0.717 nan 8.370 nan 0.000 0.472 111 A N 1.715 124.720 122.820 0.307 0.000 2.365 111 A HA 0.759 5.079 4.320 0.001 0.000 0.318 111 A C -0.279 177.462 177.584 0.263 0.000 1.091 111 A CA -0.722 51.449 52.037 0.223 0.000 0.763 111 A CB 1.467 20.564 19.000 0.162 0.000 1.248 111 A HN 0.560 nan 8.150 nan 0.000 0.442 112 A N 2.759 125.693 122.820 0.189 0.000 2.371 112 A HA 0.697 5.017 4.320 0.001 0.000 0.257 112 A C -2.374 175.282 177.584 0.121 0.000 1.089 112 A CA -1.252 50.890 52.037 0.175 0.000 0.794 112 A CB -0.274 18.795 19.000 0.116 0.000 1.029 112 A HN 0.594 nan 8.150 nan 0.000 0.488 113 P HA 0.343 nan 4.420 nan 0.000 0.288 113 P C -0.832 176.474 177.300 0.010 0.000 1.267 113 P CA -0.149 62.967 63.100 0.027 0.000 0.815 113 P CB 1.233 32.833 31.700 -0.167 0.000 0.989 114 T N 1.684 116.254 114.554 0.027 0.000 2.770 114 T HA 0.332 4.682 4.350 0.001 0.000 0.297 114 T C 0.152 174.849 174.700 -0.005 0.000 0.997 114 T CA -0.435 61.673 62.100 0.013 0.000 0.949 114 T CB 0.519 69.405 68.868 0.031 0.000 0.941 114 T HN 0.090 nan 8.240 nan 0.000 0.457 115 V N 3.834 123.725 119.914 -0.039 0.000 2.472 115 V HA 0.598 4.719 4.120 0.001 0.000 0.290 115 V C 0.051 176.086 176.094 -0.098 0.000 1.037 115 V CA -0.669 61.587 62.300 -0.074 0.000 0.908 115 V CB 1.692 33.441 31.823 -0.123 0.000 0.985 115 V HN 1.042 nan 8.190 nan 0.000 0.454 116 S N 5.627 121.229 115.700 -0.164 0.000 2.647 116 S HA 0.667 5.137 4.470 0.001 0.000 0.300 116 S C -0.706 173.434 174.600 -0.767 0.000 1.129 116 S CA -0.468 57.500 58.200 -0.388 0.000 1.029 116 S CB 1.713 64.715 63.200 -0.329 0.000 1.007 116 S HN 0.660 nan 8.310 nan 0.000 0.484 117 I N 3.363 123.531 120.570 -0.669 0.000 2.339 117 I HA 0.609 4.779 4.170 0.001 0.000 0.290 117 I C -1.837 173.952 176.117 -0.548 0.000 0.994 117 I CA -0.991 59.967 61.300 -0.571 0.000 1.191 117 I CB 0.437 38.266 38.000 -0.287 0.000 1.343 117 I HN 0.538 nan 8.210 nan 0.000 0.458 118 F N 8.670 128.463 119.950 -0.261 0.000 2.477 118 F HA 0.546 5.074 4.527 0.001 0.000 0.335 118 F C -2.201 173.398 175.800 -0.334 0.000 1.130 118 F CA -3.201 54.610 58.000 -0.315 0.000 0.948 118 F CB 1.032 39.875 39.000 -0.263 0.000 1.154 118 F HN 0.285 nan 8.300 nan 0.000 0.439 119 P HA 0.197 nan 4.420 nan 0.000 0.274 119 P C -2.615 174.552 177.300 -0.221 0.000 1.231 119 P CA -1.330 61.585 63.100 -0.308 0.000 0.790 119 P CB 0.271 31.747 31.700 -0.373 0.000 0.951 120 P HA -0.036 nan 4.420 nan 0.000 0.269 120 P C -0.081 177.108 177.300 -0.184 0.000 1.205 120 P CA 0.608 63.513 63.100 -0.326 0.000 0.780 120 P CB 0.025 31.383 31.700 -0.571 0.000 0.858 121 S N -0.080 115.541 115.700 -0.132 0.000 2.585 121 S HA 0.216 4.687 4.470 0.001 0.000 0.277 121 S C 1.357 175.930 174.600 -0.045 0.000 1.241 121 S CA -0.394 57.758 58.200 -0.080 0.000 1.041 121 S CB 0.853 64.009 63.200 -0.074 0.000 0.987 121 S HN 0.502 nan 8.310 nan 0.000 0.512 122 S N 2.414 118.103 115.700 -0.019 0.000 2.378 122 S HA -0.271 4.199 4.470 0.001 0.000 0.221 122 S C 1.893 176.492 174.600 -0.002 0.000 1.037 122 S CA 1.466 59.669 58.200 0.006 0.000 1.069 122 S CB -0.968 62.238 63.200 0.009 0.000 1.006 122 S HN 0.898 nan 8.310 nan 0.000 0.423 123 E N 2.187 122.380 120.200 -0.011 0.000 2.055 123 E HA -0.384 3.967 4.350 0.001 0.000 0.209 123 E C 2.256 178.847 176.600 -0.015 0.000 1.036 123 E CA 1.809 58.201 56.400 -0.012 0.000 0.849 123 E CB -0.907 28.782 29.700 -0.019 0.000 0.767 123 E HN 0.749 nan 8.360 nan 0.000 0.461 124 Q N 0.786 120.569 119.800 -0.027 0.000 2.135 124 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 124 Q C 2.539 178.525 176.000 -0.024 0.000 0.981 124 Q CA 1.216 57.000 55.803 -0.032 0.000 0.856 124 Q CB -0.056 28.651 28.738 -0.052 0.000 0.902 124 Q HN 0.407 nan 8.270 nan 0.000 0.425 125 L N 0.555 121.767 121.223 -0.018 0.000 2.191 125 L HA -0.113 4.228 4.340 0.001 0.000 0.212 125 L C 1.964 178.846 176.870 0.019 0.000 1.103 125 L CA 1.718 56.563 54.840 0.008 0.000 0.769 125 L CB -0.639 41.444 42.059 0.040 0.000 0.908 125 L HN 0.382 nan 8.230 nan 0.000 0.438 126 T N -4.771 109.790 114.554 0.012 0.000 3.252 126 T HA 0.040 4.391 4.350 0.001 0.000 0.250 126 T C 1.188 175.892 174.700 0.006 0.000 1.123 126 T CA 0.103 62.211 62.100 0.013 0.000 1.006 126 T CB 0.214 69.088 68.868 0.011 0.000 0.992 126 T HN -0.000 nan 8.240 nan 0.000 0.547 127 S N 0.567 116.268 115.700 0.002 0.000 2.843 127 S HA 0.510 4.980 4.470 0.001 0.000 0.249 127 S C 1.335 175.934 174.600 -0.002 0.000 1.047 127 S CA -0.118 58.081 58.200 -0.002 0.000 1.042 127 S CB -0.163 63.031 63.200 -0.009 0.000 0.936 127 S HN 0.808 nan 8.310 nan 0.000 0.531 128 G N 1.057 109.860 108.800 0.004 0.000 2.249 128 G HA2 -0.123 3.838 3.960 0.001 0.000 0.273 128 G HA3 -0.123 3.838 3.960 0.001 0.000 0.273 128 G C 0.269 175.169 174.900 0.000 0.000 1.036 128 G CA 0.217 45.321 45.100 0.006 0.000 0.824 128 G HN 0.920 nan 8.290 nan 0.000 0.504 129 G N -2.049 106.748 108.800 -0.006 0.000 2.721 129 G HA2 1.046 5.006 3.960 0.001 0.000 0.296 129 G HA3 1.046 5.006 3.960 0.001 0.000 0.296 129 G C -0.825 174.052 174.900 -0.039 0.000 1.383 129 G CA 0.422 45.508 45.100 -0.022 0.000 0.788 129 G HN 1.987 nan 8.290 nan 0.000 0.500 130 A N -0.442 122.330 122.820 -0.079 0.000 2.521 130 A HA 0.673 4.993 4.320 0.001 0.000 0.298 130 A C -0.782 176.677 177.584 -0.210 0.000 1.044 130 A CA -0.289 51.656 52.037 -0.154 0.000 0.911 130 A CB 0.922 19.840 19.000 -0.137 0.000 1.376 130 A HN 1.244 nan 8.150 nan 0.000 0.392 131 S N 1.250 116.810 115.700 -0.234 0.000 2.530 131 S HA 0.552 5.023 4.470 0.001 0.000 0.322 131 S C -0.263 174.168 174.600 -0.282 0.000 1.085 131 S CA -0.535 57.522 58.200 -0.238 0.000 1.096 131 S CB 1.375 64.481 63.200 -0.157 0.000 0.988 131 S HN 1.003 nan 8.310 nan 0.000 0.466 132 V N 3.536 123.245 119.914 -0.342 0.000 2.304 132 V HA 0.372 4.493 4.120 0.001 0.000 0.269 132 V C -0.181 175.831 176.094 -0.135 0.000 1.036 132 V CA -0.750 61.414 62.300 -0.227 0.000 0.840 132 V CB 0.594 32.306 31.823 -0.185 0.000 1.036 132 V HN 0.629 nan 8.190 nan 0.000 0.466 133 V N 4.266 124.157 119.914 -0.038 0.000 2.370 133 V HA 0.353 4.473 4.120 0.001 0.000 0.279 133 V C 0.293 176.264 176.094 -0.205 0.000 1.029 133 V CA -0.264 61.973 62.300 -0.105 0.000 0.870 133 V CB 1.360 33.033 31.823 -0.251 0.000 0.984 133 V HN 0.986 nan 8.190 nan 0.000 0.451 134 c N 5.866 124.490 118.600 0.040 0.000 2.407 134 c HA 0.884 5.454 4.570 0.001 0.000 0.366 134 c C -0.712 173.183 174.090 -0.325 0.000 1.213 134 c CA -0.317 55.844 56.329 -0.280 0.000 2.011 134 c CB 1.208 43.562 42.510 -0.260 0.000 2.306 134 c HN 0.709 nan 8.230 nan 0.000 0.527 135 F N 1.402 121.227 119.950 -0.209 0.000 2.643 135 F HA 0.790 5.318 4.527 0.001 0.000 0.314 135 F C -0.872 174.824 175.800 -0.172 0.000 1.096 135 F CA -1.219 56.682 58.000 -0.163 0.000 0.953 135 F CB 1.489 40.390 39.000 -0.164 0.000 1.345 135 F HN 0.196 nan 8.300 nan 0.000 0.468 136 L N 2.873 124.144 121.223 0.079 0.000 2.528 136 L HA 0.463 4.803 4.340 0.001 0.000 0.267 136 L C -0.840 176.076 176.870 0.076 0.000 0.961 136 L CA -0.473 54.347 54.840 -0.033 0.000 0.866 136 L CB 1.631 43.547 42.059 -0.240 0.000 1.248 136 L HN 0.357 nan 8.230 nan 0.000 0.404 137 N N 2.301 121.053 118.700 0.087 0.000 2.319 137 N HA 0.429 5.169 4.740 0.001 0.000 0.305 137 N C -0.371 175.237 175.510 0.163 0.000 1.103 137 N CA -0.658 52.455 53.050 0.104 0.000 0.815 137 N CB 2.004 40.508 38.487 0.029 0.000 1.288 137 N HN 0.571 nan 8.380 nan 0.000 0.493 138 N N 0.723 119.487 118.700 0.107 0.000 2.667 138 N HA -0.214 4.526 4.740 0.001 0.000 0.263 138 N C -1.197 174.391 175.510 0.130 0.000 1.038 138 N CA 0.565 53.646 53.050 0.051 0.000 0.749 138 N CB -1.141 37.368 38.487 0.037 0.000 0.892 138 N HN 0.382 nan 8.380 nan 0.000 0.546 139 F N -0.575 119.366 119.950 -0.015 0.000 2.522 139 F HA 0.778 5.305 4.527 0.000 0.000 0.324 139 F C -0.726 175.118 175.800 0.073 0.000 1.077 139 F CA -1.260 56.687 58.000 -0.089 0.000 0.944 139 F CB 1.099 39.883 39.000 -0.361 0.000 1.175 139 F HN 0.016 nan 8.300 nan 0.000 0.468 140 Y N 3.357 123.722 120.300 0.107 0.000 2.399 140 Y HA 0.476 5.027 4.550 0.001 0.000 0.327 140 Y C -2.788 173.388 175.900 0.459 0.000 1.111 140 Y CA -2.525 55.707 58.100 0.221 0.000 1.047 140 Y CB 2.469 41.016 38.460 0.144 0.000 1.259 140 Y HN 0.510 nan 8.280 nan 0.000 0.434 141 P HA 0.084 nan 4.420 nan 0.000 0.273 141 P C -0.108 177.207 177.300 0.024 0.000 1.250 141 P CA -0.184 62.981 63.100 0.109 0.000 0.793 141 P CB 1.171 32.985 31.700 0.190 0.000 1.011 142 K N -0.068 120.147 120.400 -0.307 0.000 2.555 142 K HA -0.045 4.276 4.320 0.001 0.000 0.193 142 K C -0.156 176.506 176.600 0.103 0.000 1.032 142 K CA 0.567 56.615 56.287 -0.398 0.000 1.004 142 K CB -0.225 31.759 32.500 -0.860 0.000 0.804 142 K HN 0.362 nan 8.250 nan 0.000 0.496 143 D N 1.478 121.999 120.400 0.202 0.000 2.313 143 D HA 0.186 4.826 4.640 0.001 0.000 0.239 143 D C -0.081 176.428 176.300 0.348 0.000 1.142 143 D CA -0.024 54.128 54.000 0.253 0.000 0.847 143 D CB 1.400 42.289 40.800 0.148 0.000 1.082 143 D HN 0.132 nan 8.370 nan 0.000 0.480 144 I N 1.386 122.144 120.570 0.312 0.000 3.102 144 I HA 0.241 4.411 4.170 0.001 0.000 0.310 144 I C -1.277 174.916 176.117 0.127 0.000 1.246 144 I CA -0.754 60.615 61.300 0.116 0.000 0.979 144 I CB 3.005 40.825 38.000 -0.301 0.000 1.267 144 I HN 0.161 nan 8.210 nan 0.000 0.451 145 N N 2.582 121.306 118.700 0.041 0.000 2.238 145 N HA 0.655 5.395 4.740 0.001 0.000 0.302 145 N C -1.776 173.727 175.510 -0.012 0.000 1.072 145 N CA -0.264 52.822 53.050 0.060 0.000 0.792 145 N CB 2.618 41.145 38.487 0.067 0.000 1.425 145 N HN 0.221 nan 8.380 nan 0.000 0.478 146 V N 2.422 122.345 119.914 0.014 0.000 2.638 146 V HA 0.500 4.620 4.120 0.001 0.000 0.306 146 V C -0.309 175.804 176.094 0.033 0.000 1.052 146 V CA -0.847 61.436 62.300 -0.029 0.000 0.885 146 V CB 1.994 33.785 31.823 -0.054 0.000 0.999 146 V HN 0.622 nan 8.190 nan 0.000 0.424 147 K N 3.327 123.710 120.400 -0.027 0.000 2.371 147 K HA 0.446 4.767 4.320 0.001 0.000 0.251 147 K C -2.144 174.436 176.600 -0.033 0.000 0.934 147 K CA -0.601 55.709 56.287 0.039 0.000 0.798 147 K CB 2.132 34.647 32.500 0.025 0.000 1.204 147 K HN 0.607 nan 8.250 nan 0.000 0.427 148 W N 4.242 125.551 121.300 0.014 0.000 2.278 148 W HA 0.391 5.052 4.660 0.000 0.000 0.317 148 W C -0.125 176.410 176.519 0.026 0.000 1.030 148 W CA -0.509 56.853 57.345 0.029 0.000 1.334 148 W CB 1.319 30.800 29.460 0.035 0.000 1.215 148 W HN 0.286 nan 8.180 nan 0.000 0.405 149 K N 3.979 124.481 120.400 0.170 0.000 2.156 149 K HA 0.583 4.903 4.320 0.001 0.000 0.254 149 K C -0.294 176.379 176.600 0.121 0.000 0.950 149 K CA -0.935 55.419 56.287 0.111 0.000 0.849 149 K CB 2.023 34.542 32.500 0.031 0.000 1.100 149 K HN 0.317 nan 8.250 nan 0.000 0.434 150 I N 2.940 123.538 120.570 0.046 0.000 2.557 150 I HA 0.092 4.262 4.170 0.001 0.000 0.277 150 I C -0.914 175.121 176.117 -0.136 0.000 1.106 150 I CA -0.248 61.006 61.300 -0.077 0.000 1.180 150 I CB 0.423 38.353 38.000 -0.117 0.000 1.392 150 I HN 0.670 nan 8.210 nan 0.000 0.506 151 D N 4.151 124.457 120.400 -0.156 0.000 2.914 151 D HA -0.126 4.514 4.640 0.001 0.000 0.226 151 D C 0.885 177.148 176.300 -0.062 0.000 1.112 151 D CA 1.499 55.423 54.000 -0.127 0.000 0.778 151 D CB -1.078 39.651 40.800 -0.118 0.000 1.095 151 D HN 0.944 nan 8.370 nan 0.000 0.436 152 G N -1.264 107.510 108.800 -0.043 0.000 3.131 152 G HA2 -0.110 3.850 3.960 0.001 0.000 0.198 152 G HA3 -0.110 3.850 3.960 0.001 0.000 0.198 152 G C 0.294 175.189 174.900 -0.007 0.000 1.435 152 G CA 0.551 45.637 45.100 -0.024 0.000 1.016 152 G HN 0.918 nan 8.290 nan 0.000 0.499 153 S N 0.827 116.528 115.700 0.001 0.000 2.681 153 S HA 0.623 5.093 4.470 0.001 0.000 0.270 153 S C -0.049 174.569 174.600 0.030 0.000 1.209 153 S CA 0.035 58.244 58.200 0.014 0.000 0.988 153 S CB 1.282 64.491 63.200 0.016 0.000 1.006 153 S HN 0.403 nan 8.310 nan 0.000 0.558 154 E N 0.792 121.015 120.200 0.038 0.000 2.242 154 E HA 0.441 4.791 4.350 0.001 0.000 0.275 154 E C -0.771 175.870 176.600 0.067 0.000 1.002 154 E CA -0.789 55.649 56.400 0.063 0.000 0.841 154 E CB 0.912 30.645 29.700 0.056 0.000 1.109 154 E HN 0.349 nan 8.360 nan 0.000 0.394 155 R N 1.741 122.302 120.500 0.100 0.000 2.575 155 R HA 0.248 4.588 4.340 0.001 0.000 0.293 155 R C -0.096 176.249 176.300 0.074 0.000 0.983 155 R CA -0.471 55.674 56.100 0.075 0.000 0.887 155 R CB 1.444 31.787 30.300 0.071 0.000 1.184 155 R HN 0.572 nan 8.270 nan 0.000 0.445 156 Q N 0.173 119.996 119.800 0.039 0.000 2.279 156 Q HA 0.169 4.509 4.340 0.001 0.000 0.261 156 Q C -0.132 175.872 176.000 0.007 0.000 0.796 156 Q CA -0.049 55.774 55.803 0.035 0.000 0.971 156 Q CB 0.599 29.363 28.738 0.044 0.000 1.179 156 Q HN 0.582 nan 8.270 nan 0.000 0.505 157 N N 0.444 119.143 118.700 -0.001 0.000 2.427 157 N HA 0.219 4.960 4.740 0.001 0.000 0.269 157 N C 0.619 176.107 175.510 -0.036 0.000 1.235 157 N CA 1.201 54.244 53.050 -0.012 0.000 0.934 157 N CB 0.276 38.758 38.487 -0.007 0.000 1.121 157 N HN 0.351 nan 8.380 nan 0.000 0.480 158 G N 1.673 110.450 108.800 -0.038 0.000 2.141 158 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 158 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 158 G C -0.029 174.811 174.900 -0.099 0.000 0.982 158 G CA 0.144 45.208 45.100 -0.061 0.000 0.662 158 G HN 0.570 nan 8.290 nan 0.000 0.527 159 V N 0.577 120.435 119.914 -0.093 0.000 2.732 159 V HA 0.691 4.811 4.120 0.001 0.000 0.297 159 V C 0.506 176.570 176.094 -0.050 0.000 1.060 159 V CA -0.117 62.104 62.300 -0.131 0.000 1.038 159 V CB 1.615 33.376 31.823 -0.104 0.000 1.003 159 V HN 0.310 nan 8.190 nan 0.000 0.481 160 L N 5.294 126.489 121.223 -0.047 0.000 2.439 160 L HA 0.522 4.863 4.340 0.001 0.000 0.270 160 L C -0.335 176.579 176.870 0.073 0.000 0.972 160 L CA -0.246 54.609 54.840 0.025 0.000 0.836 160 L CB 1.895 43.961 42.059 0.011 0.000 1.255 160 L HN 0.620 nan 8.230 nan 0.000 0.404 161 N N 1.530 120.314 118.700 0.140 0.000 2.404 161 N HA 0.645 5.386 4.740 0.001 0.000 0.297 161 N C -0.951 174.700 175.510 0.236 0.000 1.163 161 N CA -0.679 52.479 53.050 0.179 0.000 0.864 161 N CB 2.309 40.939 38.487 0.238 0.000 1.247 161 N HN 0.401 nan 8.380 nan 0.000 0.510 162 S N 0.095 115.906 115.700 0.185 0.000 2.575 162 S HA 0.436 4.907 4.470 0.001 0.000 0.278 162 S C -1.434 173.282 174.600 0.194 0.000 1.139 162 S CA -0.795 57.556 58.200 0.251 0.000 0.954 162 S CB 0.848 64.147 63.200 0.165 0.000 1.054 162 S HN 0.493 nan 8.310 nan 0.000 0.483 163 W N 2.500 123.850 121.300 0.083 0.000 2.415 163 W HA 0.513 5.173 4.660 0.001 0.000 0.355 163 W C 0.370 176.934 176.519 0.074 0.000 1.161 163 W CA -0.613 56.783 57.345 0.086 0.000 1.315 163 W CB 1.926 31.417 29.460 0.052 0.000 1.261 163 W HN 0.787 nan 8.180 nan 0.000 0.636 164 T N -1.505 113.228 114.554 0.298 0.000 2.916 164 T HA 0.244 4.595 4.350 0.001 0.000 0.292 164 T C -0.689 174.143 174.700 0.219 0.000 1.064 164 T CA -0.869 61.341 62.100 0.184 0.000 1.011 164 T CB 2.016 70.929 68.868 0.074 0.000 1.152 164 T HN 0.077 nan 8.240 nan 0.000 0.510 165 D N 1.288 121.771 120.400 0.138 0.000 2.419 165 D HA 0.102 4.743 4.640 0.001 0.000 0.236 165 D C 0.335 176.669 176.300 0.057 0.000 1.165 165 D CA 0.283 54.358 54.000 0.125 0.000 0.882 165 D CB 0.390 41.233 40.800 0.072 0.000 1.201 165 D HN 0.572 nan 8.370 nan 0.000 0.443 166 Q N 1.159 120.964 119.800 0.008 0.000 2.330 166 Q HA -0.014 4.326 4.340 0.001 0.000 0.279 166 Q C -0.434 175.454 176.000 -0.188 0.000 1.024 166 Q CA -0.295 55.324 55.803 -0.307 0.000 0.900 166 Q CB 0.584 29.145 28.738 -0.295 0.000 1.221 166 Q HN 0.391 nan 8.270 nan 0.000 0.396 167 D N 0.788 121.044 120.400 -0.240 0.000 2.478 167 D HA -0.077 4.564 4.640 0.001 0.000 0.234 167 D C -0.165 176.084 176.300 -0.085 0.000 1.154 167 D CA 0.585 54.505 54.000 -0.134 0.000 0.874 167 D CB 0.736 41.455 40.800 -0.135 0.000 1.198 167 D HN 0.464 nan 8.370 nan 0.000 0.455 168 S N 2.209 117.882 115.700 -0.046 0.000 2.572 168 S HA 0.146 4.616 4.470 0.001 0.000 0.228 168 S C 0.775 175.369 174.600 -0.011 0.000 0.963 168 S CA -0.434 57.756 58.200 -0.016 0.000 0.939 168 S CB 0.338 63.538 63.200 -0.000 0.000 0.804 168 S HN 0.379 nan 8.310 nan 0.000 0.480 169 K N 1.276 121.659 120.400 -0.027 0.000 2.556 169 K HA 0.123 4.444 4.320 0.001 0.000 0.201 169 K C 0.646 177.227 176.600 -0.032 0.000 1.423 169 K CA 1.061 57.335 56.287 -0.021 0.000 1.010 169 K CB -0.074 32.416 32.500 -0.017 0.000 1.409 169 K HN 0.404 nan 8.250 nan 0.000 0.538 170 D N -0.416 119.956 120.400 -0.047 0.000 2.449 170 D HA 0.058 4.699 4.640 0.001 0.000 0.210 170 D C -0.292 175.964 176.300 -0.073 0.000 1.094 170 D CA 0.280 54.249 54.000 -0.052 0.000 0.846 170 D CB 0.313 41.088 40.800 -0.041 0.000 1.003 170 D HN -0.073 nan 8.370 nan 0.000 0.504 171 S N -0.756 114.890 115.700 -0.089 0.000 3.858 171 S HA -0.123 4.347 4.470 0.001 0.000 0.356 171 S C 0.174 174.719 174.600 -0.091 0.000 1.013 171 S CA 0.644 58.783 58.200 -0.101 0.000 1.083 171 S CB -3.026 60.118 63.200 -0.093 0.000 0.883 171 S HN 0.839 nan 8.310 nan 0.000 0.475 172 T N -1.614 112.815 114.554 -0.209 0.000 2.907 172 T HA 0.778 5.128 4.350 0.001 0.000 0.292 172 T C -0.580 173.805 174.700 -0.526 0.000 1.043 172 T CA -0.825 61.135 62.100 -0.233 0.000 1.003 172 T CB 1.301 70.109 68.868 -0.099 0.000 1.084 172 T HN 0.182 nan 8.240 nan 0.000 0.483 173 Y N 0.132 120.187 120.300 -0.408 0.000 2.496 173 Y HA 0.727 5.278 4.550 0.001 0.000 0.331 173 Y C 0.862 176.423 175.900 -0.565 0.000 1.140 173 Y CA -0.590 57.179 58.100 -0.553 0.000 1.166 173 Y CB 2.274 40.259 38.460 -0.792 0.000 1.249 173 Y HN 0.843 nan 8.280 nan 0.000 0.479 174 S N 1.759 117.407 115.700 -0.087 0.000 2.732 174 S HA 0.758 5.228 4.470 0.001 0.000 0.293 174 S C -1.354 173.257 174.600 0.019 0.000 1.159 174 S CA -0.984 57.260 58.200 0.074 0.000 0.847 174 S CB 2.213 65.385 63.200 -0.046 0.000 1.169 174 S HN 0.640 nan 8.310 nan 0.000 0.501 175 M N 1.125 120.701 119.600 -0.040 0.000 2.465 175 M HA 0.619 5.100 4.480 0.001 0.000 0.284 175 M C -1.745 174.552 176.300 -0.005 0.000 1.212 175 M CA -0.350 54.841 55.300 -0.182 0.000 0.910 175 M CB 2.114 34.470 32.600 -0.408 0.000 1.725 175 M HN 0.557 nan 8.290 nan 0.000 0.477 176 S N 2.251 117.997 115.700 0.078 0.000 2.474 176 S HA 0.599 5.069 4.470 0.001 0.000 0.321 176 S C -1.173 173.562 174.600 0.225 0.000 1.080 176 S CA -0.381 58.053 58.200 0.390 0.000 1.106 176 S CB 1.222 64.674 63.200 0.420 0.000 0.984 176 S HN 0.702 nan 8.310 nan 0.000 0.464 177 S N 3.611 119.458 115.700 0.245 0.000 2.433 177 S HA 0.735 5.205 4.470 0.001 0.000 0.310 177 S C -0.864 173.895 174.600 0.265 0.000 1.097 177 S CA -0.322 58.045 58.200 0.278 0.000 1.103 177 S CB 1.116 64.546 63.200 0.384 0.000 0.992 177 S HN 0.809 nan 8.310 nan 0.000 0.469 178 T N 3.951 118.516 114.554 0.019 0.000 2.993 178 T HA 0.376 4.727 4.350 0.001 0.000 0.312 178 T C -1.519 172.855 174.700 -0.544 0.000 1.115 178 T CA -0.468 61.471 62.100 -0.268 0.000 1.027 178 T CB 1.317 70.100 68.868 -0.141 0.000 1.116 178 T HN 0.403 nan 8.240 nan 0.000 0.464 179 L N 3.790 124.464 121.223 -0.916 0.000 2.435 179 L HA 0.524 4.864 4.340 0.001 0.000 0.253 179 L C -0.231 176.372 176.870 -0.445 0.000 1.087 179 L CA 0.059 54.490 54.840 -0.681 0.000 0.950 179 L CB 0.282 41.826 42.059 -0.859 0.000 1.304 179 L HN 0.602 nan 8.230 nan 0.000 0.453 180 T N 5.017 119.399 114.554 -0.287 0.000 2.845 180 T HA 0.689 5.040 4.350 0.001 0.000 0.288 180 T C 0.148 174.765 174.700 -0.138 0.000 0.980 180 T CA -0.091 61.887 62.100 -0.204 0.000 1.071 180 T CB 1.137 69.915 68.868 -0.150 0.000 0.941 180 T HN 0.486 nan 8.240 nan 0.000 0.487 181 L N 0.788 121.947 121.223 -0.107 0.000 3.266 181 L HA 0.733 5.074 4.340 0.001 0.000 0.226 181 L C 0.436 177.291 176.870 -0.026 0.000 1.816 181 L CA -1.234 53.573 54.840 -0.055 0.000 1.794 181 L CB 0.042 42.080 42.059 -0.036 0.000 1.852 181 L HN 0.583 nan 8.230 nan 0.000 0.539 182 T N -3.231 111.329 114.554 0.011 0.000 2.948 182 T HA 0.509 4.860 4.350 0.001 0.000 0.285 182 T C 0.599 175.344 174.700 0.074 0.000 1.019 182 T CA -0.481 61.638 62.100 0.031 0.000 1.013 182 T CB 1.982 70.870 68.868 0.035 0.000 1.117 182 T HN 0.457 nan 8.240 nan 0.000 0.533 183 K N 0.568 121.013 120.400 0.075 0.000 1.987 183 K HA -0.114 4.206 4.320 0.001 0.000 0.216 183 K C 1.869 178.557 176.600 0.146 0.000 1.051 183 K CA 1.974 58.331 56.287 0.118 0.000 0.942 183 K CB -0.560 31.990 32.500 0.084 0.000 0.722 183 K HN 0.672 nan 8.250 nan 0.000 0.444 184 D N 0.576 121.036 120.400 0.099 0.000 2.495 184 D HA -0.243 4.397 4.640 0.001 0.000 0.201 184 D C 1.784 178.160 176.300 0.127 0.000 1.041 184 D CA 2.170 56.223 54.000 0.089 0.000 0.890 184 D CB -0.417 40.423 40.800 0.067 0.000 1.089 184 D HN 0.408 nan 8.370 nan 0.000 0.471 185 E N -0.903 119.380 120.200 0.139 0.000 2.118 185 E HA -0.234 4.117 4.350 0.001 0.000 0.195 185 E C 2.242 179.005 176.600 0.272 0.000 0.992 185 E CA 1.168 57.680 56.400 0.186 0.000 0.804 185 E CB -0.495 29.273 29.700 0.113 0.000 0.741 185 E HN 0.516 nan 8.360 nan 0.000 0.458 186 Y N 1.797 122.175 120.300 0.130 0.000 2.263 186 Y HA -0.012 4.538 4.550 0.001 0.000 0.292 186 Y C 1.174 177.226 175.900 0.252 0.000 1.130 186 Y CA 1.043 59.238 58.100 0.159 0.000 1.179 186 Y CB 0.230 38.698 38.460 0.013 0.000 0.998 186 Y HN -0.101 nan 8.280 nan 0.000 0.532 187 E N 1.202 121.438 120.200 0.060 0.000 2.594 187 E HA 0.098 4.448 4.350 0.001 0.000 0.300 187 E C 0.299 176.888 176.600 -0.018 0.000 1.568 187 E CA -0.020 56.364 56.400 -0.027 0.000 1.811 187 E CB -0.222 29.523 29.700 0.074 0.000 1.458 187 E HN 0.594 nan 8.360 nan 0.000 0.470 188 R N -0.881 119.605 120.500 -0.025 0.000 2.435 188 R HA 0.153 4.493 4.340 0.001 0.000 0.276 188 R C -0.097 175.988 176.300 -0.357 0.000 0.866 188 R CA -0.461 55.555 56.100 -0.141 0.000 1.085 188 R CB 0.352 30.574 30.300 -0.131 0.000 1.751 188 R HN 0.101 nan 8.270 nan 0.000 0.463 189 H N 0.866 119.856 119.070 -0.134 0.000 2.572 189 H HA 0.243 4.799 4.556 0.001 0.000 0.359 189 H C -0.326 174.832 175.328 -0.285 0.000 1.134 189 H CA -0.654 55.259 56.048 -0.225 0.000 1.187 189 H CB 2.993 32.596 29.762 -0.266 0.000 1.597 189 H HN -0.002 nan 8.280 nan 0.000 0.524 190 N N 1.380 119.924 118.700 -0.261 0.000 2.335 190 N HA -0.083 4.657 4.740 0.001 0.000 0.197 190 N C -0.174 175.104 175.510 -0.387 0.000 1.045 190 N CA 0.325 53.248 53.050 -0.211 0.000 0.928 190 N CB 0.269 38.665 38.487 -0.152 0.000 1.118 190 N HN 0.453 nan 8.380 nan 0.000 0.471 191 S N -0.944 114.486 115.700 -0.451 0.000 2.580 191 S HA 0.294 4.764 4.470 0.001 0.000 0.274 191 S C -1.178 172.957 174.600 -0.776 0.000 1.329 191 S CA -0.289 57.640 58.200 -0.452 0.000 1.036 191 S CB 0.529 63.580 63.200 -0.250 0.000 0.919 191 S HN 0.347 nan 8.310 nan 0.000 0.515 192 Y N -0.419 119.650 120.300 -0.385 0.000 2.396 192 Y HA 0.356 4.906 4.550 0.001 0.000 0.332 192 Y C 0.115 175.975 175.900 -0.067 0.000 1.034 192 Y CA -0.786 57.202 58.100 -0.186 0.000 1.057 192 Y CB 1.967 40.308 38.460 -0.198 0.000 1.220 192 Y HN 0.602 nan 8.280 nan 0.000 0.440 193 T N 1.870 116.468 114.554 0.073 0.000 2.799 193 T HA 0.255 4.605 4.350 0.001 0.000 0.286 193 T C -0.666 173.830 174.700 -0.340 0.000 0.973 193 T CA -0.410 61.643 62.100 -0.078 0.000 1.035 193 T CB 0.811 69.650 68.868 -0.049 0.000 0.932 193 T HN 0.772 nan 8.240 nan 0.000 0.469 194 c N 5.466 123.818 118.600 -0.413 0.000 2.787 194 c HA 0.343 4.913 4.570 0.001 0.000 0.265 194 c C 0.206 174.062 174.090 -0.391 0.000 1.190 194 c CA -0.750 55.179 56.329 -0.667 0.000 1.616 194 c CB -1.472 40.648 42.510 -0.650 0.000 1.732 194 c HN 0.788 nan 8.230 nan 0.000 0.433 195 E N 1.920 121.933 120.200 -0.312 0.000 2.349 195 E HA 0.638 4.989 4.350 0.001 0.000 0.265 195 E C -0.135 176.361 176.600 -0.173 0.000 1.064 195 E CA 0.151 56.441 56.400 -0.183 0.000 0.886 195 E CB 1.842 31.477 29.700 -0.109 0.000 1.036 195 E HN 0.868 nan 8.360 nan 0.000 0.413 196 A N 1.802 124.544 122.820 -0.130 0.000 2.372 196 A HA 0.289 4.609 4.320 0.001 0.000 0.309 196 A C -0.535 176.990 177.584 -0.098 0.000 1.013 196 A CA -0.771 51.189 52.037 -0.130 0.000 0.978 196 A CB 0.279 19.162 19.000 -0.195 0.000 1.174 196 A HN 0.422 nan 8.150 nan 0.000 0.357 197 T N 1.862 116.382 114.554 -0.057 0.000 2.944 197 T HA 0.826 5.177 4.350 0.001 0.000 0.284 197 T C -0.209 174.517 174.700 0.044 0.000 1.010 197 T CA -0.415 61.677 62.100 -0.013 0.000 1.025 197 T CB 1.317 70.184 68.868 -0.002 0.000 1.079 197 T HN 0.801 nan 8.240 nan 0.000 0.516 198 H N -0.205 118.834 119.070 -0.051 0.000 3.016 198 H HA 0.253 4.810 4.556 0.001 0.000 0.362 198 H C 0.424 175.766 175.328 0.023 0.000 1.233 198 H CA -0.882 55.156 56.048 -0.016 0.000 1.124 198 H CB 1.675 31.425 29.762 -0.020 0.000 1.850 198 H HN 0.516 nan 8.280 nan 0.000 0.549 199 K N 0.533 120.537 120.400 -0.660 0.000 2.218 199 K HA -0.129 4.191 4.320 0.001 0.000 0.205 199 K C 1.650 178.077 176.600 -0.289 0.000 1.046 199 K CA 1.895 57.921 56.287 -0.435 0.000 0.933 199 K CB -0.464 31.776 32.500 -0.435 0.000 0.728 199 K HN 0.623 nan 8.250 nan 0.000 0.454 200 T N -0.165 114.204 114.554 -0.309 0.000 2.595 200 T HA -0.134 4.217 4.350 0.001 0.000 0.264 200 T C 1.506 176.206 174.700 0.001 0.000 1.058 200 T CA 1.126 63.214 62.100 -0.019 0.000 1.166 200 T CB -0.270 68.719 68.868 0.202 0.000 0.863 200 T HN 0.108 nan 8.240 nan 0.000 0.415 201 S N 0.957 116.667 115.700 0.016 0.000 2.451 201 S HA 0.415 4.885 4.470 0.001 0.000 0.301 201 S C 1.377 175.974 174.600 -0.004 0.000 1.116 201 S CA -0.343 57.864 58.200 0.012 0.000 1.093 201 S CB 1.291 64.506 63.200 0.024 0.000 1.017 201 S HN 0.593 nan 8.310 nan 0.000 0.482 202 T N 1.765 116.315 114.554 -0.006 0.000 2.867 202 T HA 0.005 4.355 4.350 0.001 0.000 0.268 202 T C 1.075 175.771 174.700 -0.006 0.000 1.057 202 T CA 0.631 62.726 62.100 -0.009 0.000 1.136 202 T CB -0.143 68.722 68.868 -0.006 0.000 0.874 202 T HN 0.400 nan 8.240 nan 0.000 0.466 203 S N 2.255 117.953 115.700 -0.004 0.000 2.616 203 S HA 0.482 4.952 4.470 0.001 0.000 0.277 203 S C -2.599 171.995 174.600 -0.009 0.000 1.234 203 S CA -1.766 56.430 58.200 -0.007 0.000 1.028 203 S CB 0.656 63.852 63.200 -0.006 0.000 0.988 203 S HN 0.111 nan 8.310 nan 0.000 0.522 204 P HA 0.309 nan 4.420 nan 0.000 0.275 204 P C -0.984 176.295 177.300 -0.034 0.000 1.228 204 P CA -0.176 62.908 63.100 -0.026 0.000 0.786 204 P CB 0.281 31.963 31.700 -0.031 0.000 0.927 205 I N 2.070 122.611 120.570 -0.049 0.000 2.321 205 I HA 0.340 4.510 4.170 0.001 0.000 0.291 205 I C -0.357 175.709 176.117 -0.086 0.000 0.998 205 I CA -0.752 60.513 61.300 -0.058 0.000 1.227 205 I CB 1.271 39.234 38.000 -0.062 0.000 1.368 205 I HN -0.031 nan 8.210 nan 0.000 0.466 206 V N 6.442 126.311 119.914 -0.075 0.000 2.709 206 V HA 0.407 4.527 4.120 0.001 0.000 0.308 206 V C -0.186 175.862 176.094 -0.077 0.000 1.062 206 V CA -0.778 61.465 62.300 -0.094 0.000 0.901 206 V CB 2.396 34.173 31.823 -0.077 0.000 1.003 206 V HN 0.492 nan 8.190 nan 0.000 0.425 207 K N 2.422 122.761 120.400 -0.101 0.000 2.533 207 K HA 0.469 4.790 4.320 0.001 0.000 0.207 207 K C -0.032 176.563 176.600 -0.008 0.000 1.052 207 K CA 0.059 56.306 56.287 -0.066 0.000 1.030 207 K CB 1.010 33.442 32.500 -0.113 0.000 1.522 207 K HN 0.691 nan 8.250 nan 0.000 0.543 208 S N 1.432 117.152 115.700 0.033 0.000 2.624 208 S HA 0.723 5.194 4.470 0.001 0.000 0.263 208 S C -0.658 174.099 174.600 0.263 0.000 1.287 208 S CA -0.389 57.870 58.200 0.099 0.000 0.990 208 S CB 0.281 63.496 63.200 0.026 0.000 0.950 208 S HN 0.358 nan 8.310 nan 0.000 0.561 209 F N 1.011 121.011 119.950 0.083 0.000 2.669 209 F HA 0.570 5.098 4.527 0.001 0.000 0.315 209 F C -1.200 174.713 175.800 0.189 0.000 1.109 209 F CA -1.201 56.874 58.000 0.125 0.000 1.028 209 F CB 0.064 39.147 39.000 0.139 0.000 1.287 209 F HN 0.457 nan 8.300 nan 0.000 0.452 210 N N 1.934 120.663 118.700 0.049 0.000 2.447 210 N HA 0.535 5.276 4.740 0.001 0.000 0.271 210 N C -0.457 175.085 175.510 0.054 0.000 1.226 210 N CA -0.967 52.054 53.050 -0.049 0.000 0.980 210 N CB 0.721 39.211 38.487 0.006 0.000 1.206 210 N HN 0.732 nan 8.380 nan 0.000 0.558 211 R N -0.327 120.188 120.500 0.026 0.000 2.767 211 R HA 0.336 4.676 4.340 0.001 0.000 0.377 211 R C -0.705 175.630 176.300 0.058 0.000 1.151 211 R CA -0.132 56.028 56.100 0.100 0.000 1.046 211 R CB -0.421 29.919 30.300 0.066 0.000 1.404 211 R HN 0.609 nan 8.270 nan 0.000 0.580 212 N N 0.000 118.734 118.700 0.056 0.000 1.763 212 N HA 0.000 4.740 4.740 0.001 0.000 0.220 212 N CA 0.000 53.076 53.050 0.043 0.000 0.885 212 N CB 0.000 38.495 38.487 0.014 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667