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 2xqy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LALSLGQRAT IScRASTSGY SYMYWYQQKP GQPPKLLIYL DATA SEQUENCE ASNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcQH SRELPWTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.054 0.000 2.045 1 D CA 0.000 54.039 54.000 0.065 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 I N 1.236 121.837 120.570 0.051 0.000 2.452 2 I HA 0.187 4.346 4.170 -0.018 0.000 0.287 2 I C 0.111 176.266 176.117 0.063 0.000 1.079 2 I CA -0.350 60.928 61.300 -0.036 0.000 1.387 2 I CB 0.613 38.395 38.000 -0.365 0.000 1.404 2 I HN 0.013 nan 8.210 nan 0.000 0.522 3 V N 7.989 127.933 119.914 0.049 0.000 2.394 3 V HA 0.345 4.455 4.120 -0.018 0.000 0.282 3 V C 0.169 176.311 176.094 0.079 0.000 1.031 3 V CA -0.583 61.766 62.300 0.082 0.000 0.881 3 V CB 1.502 33.367 31.823 0.070 0.000 0.982 3 V HN 0.459 nan 8.190 nan 0.000 0.451 4 L N 4.539 125.829 121.223 0.111 0.000 2.272 4 L HA 0.533 4.862 4.340 -0.018 0.000 0.289 4 L C 0.069 177.005 176.870 0.111 0.000 1.032 4 L CA -0.160 54.742 54.840 0.103 0.000 0.810 4 L CB 1.640 43.760 42.059 0.103 0.000 1.205 4 L HN 0.577 nan 8.230 nan 0.000 0.422 5 T N 2.721 117.339 114.554 0.107 0.000 2.772 5 T HA 0.333 4.672 4.350 -0.018 0.000 0.288 5 T C -0.238 174.540 174.700 0.130 0.000 0.994 5 T CA -0.546 61.620 62.100 0.110 0.000 0.951 5 T CB 1.362 70.285 68.868 0.092 0.000 0.933 5 T HN 0.481 nan 8.240 nan 0.000 0.447 6 Q N 1.915 121.800 119.800 0.141 0.000 2.235 6 Q HA 0.636 4.966 4.340 -0.018 0.000 0.250 6 Q C -0.355 175.729 176.000 0.140 0.000 0.909 6 Q CA -0.672 55.235 55.803 0.173 0.000 0.910 6 Q CB 1.275 30.128 28.738 0.191 0.000 1.223 6 Q HN 0.796 nan 8.270 nan 0.000 0.432 7 S N 1.432 117.219 115.700 0.145 0.000 2.540 7 S HA 0.659 5.118 4.470 -0.018 0.000 0.275 7 S C -2.708 171.950 174.600 0.096 0.000 1.123 7 S CA -1.452 56.810 58.200 0.104 0.000 0.907 7 S CB 1.888 65.138 63.200 0.083 0.000 1.081 7 S HN 0.367 nan 8.310 nan 0.000 0.476 8 P HA 0.389 nan 4.420 nan 0.000 0.277 8 P C 0.668 178.011 177.300 0.071 0.000 1.271 8 P CA -0.538 62.599 63.100 0.062 0.000 0.795 8 P CB 0.708 32.435 31.700 0.045 0.000 1.101 9 A N 0.598 123.454 122.820 0.061 0.000 2.014 9 A HA 0.045 4.354 4.320 -0.018 0.000 0.218 9 A C 1.099 178.716 177.584 0.054 0.000 1.163 9 A CA 1.560 53.632 52.037 0.057 0.000 0.652 9 A CB -0.845 18.184 19.000 0.049 0.000 0.808 9 A HN 0.720 nan 8.150 nan 0.000 0.449 10 S N -1.705 114.026 115.700 0.053 0.000 2.536 10 S HA 0.660 5.119 4.470 -0.018 0.000 0.271 10 S C -1.320 173.313 174.600 0.055 0.000 1.134 10 S CA -0.695 57.539 58.200 0.057 0.000 0.897 10 S CB 1.581 64.811 63.200 0.050 0.000 1.094 10 S HN 0.572 nan 8.310 nan 0.000 0.473 11 L N 2.202 123.463 121.223 0.063 0.000 2.410 11 L HA 0.900 5.229 4.340 -0.018 0.000 0.270 11 L C -0.655 176.252 176.870 0.062 0.000 0.983 11 L CA -0.472 54.398 54.840 0.050 0.000 0.822 11 L CB 1.596 43.677 42.059 0.036 0.000 1.285 11 L HN 1.164 nan 8.230 nan 0.000 0.409 12 A N 6.129 128.983 122.820 0.056 0.000 2.330 12 A HA 0.866 5.175 4.320 -0.018 0.000 0.313 12 A C -1.430 176.185 177.584 0.051 0.000 1.124 12 A CA -0.431 51.649 52.037 0.072 0.000 0.774 12 A CB 0.842 19.895 19.000 0.089 0.000 1.198 12 A HN 0.702 nan 8.150 nan 0.000 0.465 13 L N 1.210 122.460 121.223 0.044 0.000 2.424 13 L HA 0.470 4.800 4.340 -0.018 0.000 0.258 13 L C 0.006 176.882 176.870 0.011 0.000 0.995 13 L CA -0.699 54.153 54.840 0.020 0.000 0.821 13 L CB 2.655 44.713 42.059 -0.001 0.000 1.383 13 L HN 0.705 nan 8.230 nan 0.000 0.410 14 S N 1.366 117.066 115.700 -0.001 0.000 2.601 14 S HA 0.486 4.946 4.470 -0.018 0.000 0.271 14 S C -0.112 174.469 174.600 -0.032 0.000 1.305 14 S CA -0.686 57.502 58.200 -0.019 0.000 1.022 14 S CB 0.915 64.105 63.200 -0.016 0.000 0.940 14 S HN 0.310 nan 8.310 nan 0.000 0.525 15 L N 1.961 123.154 121.223 -0.049 0.000 2.559 15 L HA 0.164 4.494 4.340 -0.018 0.000 0.282 15 L C 1.602 178.439 176.870 -0.056 0.000 1.232 15 L CA 0.753 55.559 54.840 -0.057 0.000 0.885 15 L CB -0.577 41.444 42.059 -0.063 0.000 1.131 15 L HN 1.103 nan 8.230 nan 0.000 0.498 16 G N 1.673 110.426 108.800 -0.078 0.000 2.217 16 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.246 16 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.246 16 G C 0.280 175.152 174.900 -0.047 0.000 0.990 16 G CA -0.132 44.913 45.100 -0.091 0.000 0.627 16 G HN 0.611 nan 8.290 nan 0.000 0.522 17 Q N -0.385 119.414 119.800 -0.003 0.000 2.237 17 Q HA 0.570 4.900 4.340 -0.018 0.000 0.219 17 Q C 0.459 176.542 176.000 0.139 0.000 0.999 17 Q CA -0.759 55.083 55.803 0.065 0.000 0.959 17 Q CB 1.012 29.760 28.738 0.016 0.000 1.173 17 Q HN 0.320 nan 8.270 nan 0.000 0.527 18 R N 0.292 120.860 120.500 0.114 0.000 2.221 18 R HA 0.456 4.785 4.340 -0.018 0.000 0.327 18 R C -1.338 174.926 176.300 -0.060 0.000 1.033 18 R CA -0.105 56.011 56.100 0.026 0.000 0.887 18 R CB 0.616 30.800 30.300 -0.192 0.000 1.057 18 R HN 0.623 nan 8.270 nan 0.000 0.455 19 A N 3.687 126.444 122.820 -0.106 0.000 2.274 19 A HA 0.386 4.695 4.320 -0.018 0.000 0.309 19 A C -0.661 176.819 177.584 -0.175 0.000 1.226 19 A CA -0.387 51.565 52.037 -0.142 0.000 0.853 19 A CB 1.243 20.130 19.000 -0.188 0.000 1.146 19 A HN 0.715 nan 8.150 nan 0.000 0.518 20 T N 3.574 118.045 114.554 -0.139 0.000 2.786 20 T HA 0.550 4.889 4.350 -0.018 0.000 0.283 20 T C -0.402 174.230 174.700 -0.114 0.000 0.992 20 T CA 0.087 62.103 62.100 -0.139 0.000 0.954 20 T CB 0.298 69.107 68.868 -0.099 0.000 0.934 20 T HN 0.463 nan 8.240 nan 0.000 0.440 21 I N 2.501 122.974 120.570 -0.161 0.000 2.436 21 I HA 0.382 4.541 4.170 -0.018 0.000 0.289 21 I C 0.178 176.320 176.117 0.041 0.000 1.010 21 I CA -0.657 60.602 61.300 -0.069 0.000 1.098 21 I CB 1.914 39.843 38.000 -0.118 0.000 1.266 21 I HN 0.493 nan 8.210 nan 0.000 0.434 22 S N 4.257 120.063 115.700 0.177 0.000 2.565 22 S HA 0.457 4.916 4.470 -0.018 0.000 0.290 22 S C -0.806 174.044 174.600 0.418 0.000 1.150 22 S CA -0.556 57.805 58.200 0.269 0.000 1.058 22 S CB 1.837 65.130 63.200 0.155 0.000 1.032 22 S HN 0.720 nan 8.310 nan 0.000 0.510 23 c N 3.461 122.336 118.600 0.459 0.000 2.397 23 c HA 0.637 5.196 4.570 -0.018 0.000 0.325 23 c C -0.273 173.986 174.090 0.281 0.000 1.201 23 c CA -0.671 55.847 56.329 0.315 0.000 1.377 23 c CB 0.161 42.750 42.510 0.132 0.000 2.038 23 c HN 1.010 nan 8.230 nan 0.000 0.457 24 R N 4.319 124.934 120.500 0.193 0.000 2.338 24 R HA 0.706 5.035 4.340 -0.018 0.000 0.317 24 R C -0.234 176.150 176.300 0.139 0.000 0.968 24 R CA -0.123 56.076 56.100 0.164 0.000 0.849 24 R CB 1.301 31.667 30.300 0.109 0.000 1.128 24 R HN 0.891 nan 8.270 nan 0.000 0.448 25 A N 2.324 125.237 122.820 0.156 0.000 2.310 25 A HA 0.211 4.521 4.320 -0.018 0.000 0.299 25 A C 0.957 178.575 177.584 0.058 0.000 1.147 25 A CA -0.358 51.732 52.037 0.089 0.000 0.818 25 A CB 1.023 20.078 19.000 0.091 0.000 1.096 25 A HN 0.962 nan 8.150 nan 0.000 0.495 26 S N 0.745 116.462 115.700 0.028 0.000 2.547 26 S HA 0.124 4.583 4.470 -0.018 0.000 0.235 26 S C 0.574 175.182 174.600 0.014 0.000 0.980 26 S CA 1.047 59.261 58.200 0.024 0.000 0.941 26 S CB -0.318 62.895 63.200 0.022 0.000 0.763 26 S HN 1.377 nan 8.310 nan 0.000 0.532 27 T N 0.025 114.726 114.554 0.245 0.000 3.559 27 T HA 0.346 4.685 4.350 -0.018 0.000 0.391 27 T C -0.873 173.945 174.700 0.197 0.000 1.522 27 T CA 0.017 62.246 62.100 0.214 0.000 1.159 27 T CB 0.498 69.499 68.868 0.221 0.000 1.384 27 T HN 0.405 nan 8.240 nan 0.000 0.475 28 S N 2.498 118.257 115.700 0.098 0.000 3.628 28 S HA -0.124 4.335 4.470 -0.018 0.000 0.373 28 S C 1.470 176.016 174.600 -0.090 0.000 0.968 28 S CA 1.717 59.936 58.200 0.032 0.000 1.215 28 S CB -1.658 61.587 63.200 0.075 0.000 0.912 28 S HN 2.362 nan 8.310 nan 0.000 0.495 29 G N -1.186 107.557 108.800 -0.095 0.000 2.212 29 G HA2 -0.349 3.600 3.960 -0.018 0.000 0.266 29 G HA3 -0.349 3.600 3.960 -0.018 0.000 0.266 29 G C -0.191 174.567 174.900 -0.237 0.000 0.978 29 G CA 0.616 45.597 45.100 -0.198 0.000 0.632 29 G HN 0.710 nan 8.290 nan 0.000 0.537 30 Y N 1.166 121.429 120.300 -0.061 0.000 2.387 30 Y HA 0.681 5.220 4.550 -0.018 0.000 0.336 30 Y C 0.523 176.281 175.900 -0.236 0.000 1.067 30 Y CA -1.171 56.799 58.100 -0.216 0.000 1.114 30 Y CB 2.172 40.370 38.460 -0.435 0.000 1.208 30 Y HN 0.071 nan 8.280 nan 0.000 0.458 31 S N 2.591 118.257 115.700 -0.056 0.000 2.429 31 S HA 0.281 4.740 4.470 -0.018 0.000 0.302 31 S C -0.957 173.428 174.600 -0.358 0.000 1.115 31 S CA -0.698 57.469 58.200 -0.056 0.000 1.095 31 S CB -0.075 63.238 63.200 0.189 0.000 0.987 31 S HN 0.482 nan 8.310 nan 0.000 0.474 32 Y N 2.678 122.885 120.300 -0.155 0.000 2.830 32 Y HA 0.361 4.900 4.550 -0.018 0.000 0.371 32 Y C 0.113 175.707 175.900 -0.510 0.000 1.246 32 Y CA -0.407 57.540 58.100 -0.256 0.000 1.890 32 Y CB -0.151 38.279 38.460 -0.050 0.000 1.995 32 Y HN 0.472 nan 8.280 nan 0.000 0.430 33 M N 1.710 120.779 119.600 -0.884 0.000 2.393 33 M HA 0.504 4.973 4.480 -0.018 0.000 0.316 33 M C -2.015 173.556 176.300 -1.215 0.000 1.087 33 M CA -1.415 53.310 55.300 -0.958 0.000 0.937 33 M CB 0.910 32.811 32.600 -1.164 0.000 1.668 33 M HN 0.189 nan 8.290 nan 0.000 0.438 34 Y N 2.347 122.416 120.300 -0.384 0.000 2.492 34 Y HA 0.655 5.194 4.550 -0.018 0.000 0.346 34 Y C -1.589 174.068 175.900 -0.405 0.000 0.997 34 Y CA -0.593 57.328 58.100 -0.297 0.000 1.025 34 Y CB 1.592 39.910 38.460 -0.237 0.000 1.263 34 Y HN 0.719 nan 8.280 nan 0.000 0.454 35 W N 2.028 123.260 121.300 -0.114 0.000 2.702 35 W HA 0.685 5.334 4.660 -0.018 0.000 0.331 35 W C -1.495 174.919 176.519 -0.175 0.000 1.049 35 W CA -0.846 56.507 57.345 0.013 0.000 1.230 35 W CB 1.319 30.824 29.460 0.076 0.000 1.408 35 W HN 0.353 nan 8.180 nan 0.000 0.492 36 Y N 0.976 121.583 120.300 0.513 0.000 2.499 36 Y HA 0.379 4.918 4.550 -0.018 0.000 0.347 36 Y C -0.025 176.081 175.900 0.344 0.000 0.987 36 Y CA -1.383 56.936 58.100 0.365 0.000 1.044 36 Y CB 2.091 40.744 38.460 0.322 0.000 1.245 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.680 122.654 119.800 0.290 0.000 2.282 37 Q HA 0.382 4.711 4.340 -0.018 0.000 0.260 37 Q C -1.462 174.559 176.000 0.035 0.000 0.964 37 Q CA -0.788 55.002 55.803 -0.021 0.000 0.880 37 Q CB 1.788 30.489 28.738 -0.062 0.000 1.286 37 Q HN 0.797 nan 8.270 nan 0.000 0.445 38 Q N 3.355 123.135 119.800 -0.034 0.000 2.304 38 Q HA 0.380 4.710 4.340 -0.018 0.000 0.270 38 Q C -1.559 174.425 176.000 -0.026 0.000 1.035 38 Q CA -0.589 55.228 55.803 0.024 0.000 0.781 38 Q CB 1.665 30.471 28.738 0.114 0.000 1.261 38 Q HN 0.521 nan 8.270 nan 0.000 0.444 39 K N 3.737 124.129 120.400 -0.015 0.000 2.156 39 K HA 0.503 4.812 4.320 -0.018 0.000 0.254 39 K C -2.541 174.063 176.600 0.007 0.000 0.950 39 K CA -2.019 54.263 56.287 -0.009 0.000 0.849 39 K CB 1.396 33.892 32.500 -0.008 0.000 1.100 39 K HN 0.419 nan 8.250 nan 0.000 0.434 40 P HA -0.049 nan 4.420 nan 0.000 0.264 40 P C 0.474 177.781 177.300 0.011 0.000 1.193 40 P CA 0.803 63.916 63.100 0.021 0.000 0.763 40 P CB 0.399 32.120 31.700 0.036 0.000 0.810 41 G N 1.406 110.210 108.800 0.006 0.000 2.159 41 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.256 41 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.256 41 G C -0.061 174.834 174.900 -0.008 0.000 0.977 41 G CA -0.221 44.879 45.100 -0.001 0.000 0.652 41 G HN 0.587 nan 8.290 nan 0.000 0.531 42 Q N 0.157 119.951 119.800 -0.009 0.000 2.413 42 Q HA 0.532 4.862 4.340 -0.018 0.000 0.276 42 Q C -2.440 173.547 176.000 -0.021 0.000 1.099 42 Q CA -2.074 53.723 55.803 -0.011 0.000 0.814 42 Q CB 2.866 31.602 28.738 -0.004 0.000 1.379 42 Q HN 0.215 nan 8.270 nan 0.000 0.436 43 P HA 0.147 nan 4.420 nan 0.000 0.272 43 P C -2.591 174.698 177.300 -0.019 0.000 1.230 43 P CA -1.233 61.843 63.100 -0.039 0.000 0.788 43 P CB -0.351 31.331 31.700 -0.030 0.000 0.949 44 P HA 0.120 nan 4.420 nan 0.000 0.267 44 P C -0.268 177.119 177.300 0.145 0.000 1.200 44 P CA 0.310 63.436 63.100 0.043 0.000 0.772 44 P CB 0.338 31.991 31.700 -0.079 0.000 0.855 45 K N 2.825 123.352 120.400 0.212 0.000 2.323 45 K HA 0.358 4.667 4.320 -0.018 0.000 0.259 45 K C -0.859 175.886 176.600 0.242 0.000 0.947 45 K CA -1.010 55.388 56.287 0.186 0.000 0.819 45 K CB 0.800 33.345 32.500 0.075 0.000 1.109 45 K HN 0.264 nan 8.250 nan 0.000 0.429 46 L N 5.867 127.204 121.223 0.190 0.000 2.462 46 L HA 0.081 4.410 4.340 -0.018 0.000 0.272 46 L C 0.104 176.943 176.870 -0.051 0.000 1.166 46 L CA 0.606 55.399 54.840 -0.078 0.000 0.880 46 L CB 0.362 42.400 42.059 -0.036 0.000 1.142 46 L HN 0.873 nan 8.230 nan 0.000 0.473 47 L N 5.313 126.486 121.223 -0.083 0.000 2.349 47 L HA 0.295 4.624 4.340 -0.018 0.000 0.200 47 L C -0.010 176.852 176.870 -0.013 0.000 1.064 47 L CA 0.054 54.848 54.840 -0.077 0.000 0.821 47 L CB 0.067 42.063 42.059 -0.106 0.000 1.027 47 L HN 0.444 nan 8.230 nan 0.000 0.476 48 I N 0.053 120.648 120.570 0.041 0.000 2.533 48 I HA 0.273 4.432 4.170 -0.018 0.000 0.290 48 I C -1.089 175.070 176.117 0.070 0.000 1.056 48 I CA -0.633 60.686 61.300 0.032 0.000 1.057 48 I CB 1.601 39.688 38.000 0.145 0.000 1.240 48 I HN 0.028 nan 8.210 nan 0.000 0.423 49 Y N 3.680 123.987 120.300 0.013 0.000 2.524 49 Y HA 0.744 5.283 4.550 -0.018 0.000 0.344 49 Y C 0.446 176.236 175.900 -0.182 0.000 1.012 49 Y CA -1.556 56.548 58.100 0.007 0.000 1.068 49 Y CB 1.272 39.818 38.460 0.144 0.000 1.249 49 Y HN 0.431 nan 8.280 nan 0.000 0.468 50 L N 2.251 123.279 121.223 -0.325 0.000 3.660 50 L HA -0.374 3.955 4.340 -0.018 0.000 0.440 50 L C 1.154 177.872 176.870 -0.254 0.000 1.262 50 L CA 0.759 55.380 54.840 -0.365 0.000 0.837 50 L CB -1.863 40.091 42.059 -0.175 0.000 1.689 50 L HN 1.365 nan 8.230 nan 0.000 0.890 51 A N -1.628 121.027 122.820 -0.274 0.000 3.275 51 A HA -0.385 3.925 4.320 -0.018 0.000 0.241 51 A C 1.536 179.152 177.584 0.053 0.000 0.607 51 A CA 2.529 54.555 52.037 -0.019 0.000 1.181 51 A CB -1.624 17.479 19.000 0.171 0.000 1.304 51 A HN 1.581 nan 8.150 nan 0.000 0.682 52 S N -1.600 114.064 115.700 -0.060 0.000 2.817 52 S HA 0.294 4.753 4.470 -0.018 0.000 0.262 52 S C -0.142 174.361 174.600 -0.162 0.000 1.051 52 S CA 0.246 58.408 58.200 -0.063 0.000 1.185 52 S CB -0.036 63.149 63.200 -0.024 0.000 1.152 52 S HN 0.619 nan 8.310 nan 0.000 0.653 53 N N 2.201 120.691 118.700 -0.350 0.000 2.425 53 N HA 0.384 5.113 4.740 -0.018 0.000 0.268 53 N C -1.363 173.803 175.510 -0.573 0.000 0.991 53 N CA -0.451 52.268 53.050 -0.552 0.000 0.931 53 N CB 1.864 39.771 38.487 -0.967 0.000 1.130 53 N HN 0.216 nan 8.380 nan 0.000 0.493 54 L N 2.297 123.356 121.223 -0.274 0.000 2.410 54 L HA 0.074 4.404 4.340 -0.018 0.000 0.273 54 L C 0.720 177.571 176.870 -0.032 0.000 1.144 54 L CA 0.037 54.807 54.840 -0.118 0.000 0.863 54 L CB 0.084 42.125 42.059 -0.030 0.000 1.140 54 L HN 0.459 nan 8.230 nan 0.000 0.463 55 E N 2.835 123.077 120.200 0.071 0.000 2.404 55 E HA 0.065 4.404 4.350 -0.018 0.000 0.261 55 E C -0.206 176.466 176.600 0.121 0.000 1.074 55 E CA 0.276 56.809 56.400 0.222 0.000 0.917 55 E CB 0.804 30.612 29.700 0.181 0.000 0.965 55 E HN 0.607 nan 8.360 nan 0.000 0.433 56 S N 2.527 118.300 115.700 0.121 0.000 2.546 56 S HA 0.330 4.789 4.470 -0.018 0.000 0.290 56 S C 0.959 175.585 174.600 0.044 0.000 1.290 56 S CA 0.964 59.206 58.200 0.070 0.000 1.069 56 S CB -0.475 62.758 63.200 0.056 0.000 0.846 56 S HN 1.028 nan 8.310 nan 0.000 0.495 57 G N 2.836 111.657 108.800 0.036 0.000 2.159 57 G HA2 -0.213 3.737 3.960 -0.018 0.000 0.256 57 G HA3 -0.213 3.737 3.960 -0.018 0.000 0.256 57 G C 0.005 174.917 174.900 0.020 0.000 0.977 57 G CA 0.120 45.236 45.100 0.027 0.000 0.652 57 G HN 1.000 nan 8.290 nan 0.000 0.531 58 V N 2.829 122.753 119.914 0.017 0.000 2.407 58 V HA 0.480 4.589 4.120 -0.018 0.000 0.278 58 V C -1.052 175.087 176.094 0.075 0.000 1.037 58 V CA -1.522 60.771 62.300 -0.011 0.000 0.900 58 V CB 1.424 33.197 31.823 -0.083 0.000 0.983 58 V HN 0.232 nan 8.190 nan 0.000 0.459 59 P HA 0.095 nan 4.420 nan 0.000 0.268 59 P C 0.518 177.946 177.300 0.214 0.000 1.208 59 P CA -0.137 63.077 63.100 0.189 0.000 0.777 59 P CB 0.910 32.750 31.700 0.234 0.000 0.875 60 A N 3.328 126.212 122.820 0.106 0.000 2.172 60 A HA -0.169 4.140 4.320 -0.018 0.000 0.216 60 A C 2.055 179.657 177.584 0.029 0.000 1.154 60 A CA 0.982 53.058 52.037 0.065 0.000 0.701 60 A CB -0.867 18.149 19.000 0.027 0.000 0.789 60 A HN 0.681 nan 8.150 nan 0.000 0.465 61 R N -1.510 118.984 120.500 -0.011 0.000 2.193 61 R HA -0.032 4.297 4.340 -0.018 0.000 0.229 61 R C -0.451 175.690 176.300 -0.265 0.000 1.110 61 R CA 0.569 56.572 56.100 -0.161 0.000 0.988 61 R CB -0.543 29.599 30.300 -0.262 0.000 0.871 61 R HN 0.343 nan 8.270 nan 0.000 0.458 62 F N 2.026 121.941 119.950 -0.058 0.000 2.396 62 F HA 0.273 4.789 4.527 -0.019 0.000 0.343 62 F C 0.458 176.200 175.800 -0.097 0.000 1.104 62 F CA -0.186 57.760 58.000 -0.089 0.000 1.161 62 F CB 1.587 40.550 39.000 -0.062 0.000 1.146 62 F HN 0.096 nan 8.300 nan 0.000 0.522 63 S N 1.209 116.916 115.700 0.011 0.000 2.556 63 S HA 0.902 5.361 4.470 -0.018 0.000 0.271 63 S C -0.728 173.809 174.600 -0.104 0.000 1.135 63 S CA -0.885 57.293 58.200 -0.037 0.000 0.858 63 S CB 1.691 64.861 63.200 -0.049 0.000 1.114 63 S HN 0.929 nan 8.310 nan 0.000 0.468 64 G N 0.402 109.158 108.800 -0.073 0.000 2.519 64 G HA2 0.767 4.717 3.960 -0.018 0.000 0.307 64 G HA3 0.767 4.717 3.960 -0.018 0.000 0.307 64 G C -0.747 174.165 174.900 0.021 0.000 1.266 64 G CA -0.535 44.534 45.100 -0.052 0.000 0.970 64 G HN 1.551 nan 8.290 nan 0.000 0.481 65 S N -0.854 114.896 115.700 0.082 0.000 2.656 65 S HA 0.968 5.427 4.470 -0.018 0.000 0.273 65 S C -0.080 174.606 174.600 0.144 0.000 1.168 65 S CA -0.129 58.119 58.200 0.079 0.000 0.817 65 S CB 1.713 64.915 63.200 0.004 0.000 1.146 65 S HN 2.609 nan 8.310 nan 0.000 0.475 66 G N -0.074 108.737 108.800 0.019 0.000 2.381 66 G HA2 0.467 4.416 3.960 -0.018 0.000 0.672 66 G HA3 0.467 4.416 3.960 -0.018 0.000 0.672 66 G C -0.681 174.043 174.900 -0.293 0.000 1.324 66 G CA -0.023 44.931 45.100 -0.244 0.000 0.975 66 G HN 2.300 nan 8.290 nan 0.000 0.593 67 S N -1.137 114.180 115.700 -0.639 0.000 2.567 67 S HA 0.948 5.407 4.470 -0.018 0.000 0.270 67 S C 1.108 175.475 174.600 -0.388 0.000 1.152 67 S CA 0.687 58.709 58.200 -0.297 0.000 0.835 67 S CB 1.342 64.482 63.200 -0.100 0.000 1.115 67 S HN 3.043 nan 8.310 nan 0.000 0.459 68 G N 1.816 110.609 108.800 -0.012 0.000 2.846 68 G HA2 -0.393 3.556 3.960 -0.018 0.000 0.317 68 G HA3 -0.393 3.556 3.960 -0.018 0.000 0.317 68 G C 1.018 175.998 174.900 0.132 0.000 1.210 68 G CA 1.834 46.960 45.100 0.042 0.000 0.972 68 G HN 2.272 nan 8.290 nan 0.000 0.567 69 T N -2.314 112.233 114.554 -0.010 0.000 2.985 69 T HA 0.398 4.737 4.350 -0.018 0.000 0.254 69 T C 0.168 174.892 174.700 0.040 0.000 1.021 69 T CA 1.147 63.305 62.100 0.095 0.000 0.957 69 T CB 0.537 69.433 68.868 0.047 0.000 1.047 69 T HN 0.484 nan 8.240 nan 0.000 0.511 70 D N 0.787 120.985 120.400 -0.337 0.000 2.492 70 D HA 0.547 5.177 4.640 -0.018 0.000 0.248 70 D C -1.443 174.490 176.300 -0.611 0.000 1.101 70 D CA -0.281 53.561 54.000 -0.264 0.000 0.840 70 D CB 1.657 42.364 40.800 -0.156 0.000 1.209 70 D HN 0.232 nan 8.370 nan 0.000 0.524 71 F N 0.121 120.146 119.950 0.125 0.000 2.588 71 F HA 0.414 4.930 4.527 -0.018 0.000 0.310 71 F C 0.282 176.264 175.800 0.304 0.000 1.082 71 F CA -0.553 57.574 58.000 0.211 0.000 0.929 71 F CB 2.498 41.639 39.000 0.235 0.000 1.254 71 F HN -0.078 nan 8.300 nan 0.000 0.455 72 T N 3.030 117.827 114.554 0.404 0.000 2.886 72 T HA 0.561 4.901 4.350 -0.018 0.000 0.292 72 T C -1.628 172.969 174.700 -0.171 0.000 1.012 72 T CA -0.509 61.675 62.100 0.139 0.000 0.982 72 T CB 1.904 70.779 68.868 0.012 0.000 1.018 72 T HN 0.458 nan 8.240 nan 0.000 0.451 73 L N 3.631 124.435 121.223 -0.699 0.000 2.296 73 L HA 0.580 4.910 4.340 -0.018 0.000 0.286 73 L C -0.624 175.944 176.870 -0.504 0.000 1.023 73 L CA -0.279 53.995 54.840 -0.943 0.000 0.812 73 L CB 0.851 41.857 42.059 -1.756 0.000 1.223 73 L HN 0.499 nan 8.230 nan 0.000 0.421 74 N N 5.956 124.448 118.700 -0.347 0.000 2.361 74 N HA 0.553 5.282 4.740 -0.018 0.000 0.302 74 N C -1.230 174.102 175.510 -0.296 0.000 1.074 74 N CA -0.310 52.581 53.050 -0.264 0.000 0.850 74 N CB 2.274 40.653 38.487 -0.180 0.000 1.228 74 N HN 0.525 nan 8.380 nan 0.000 0.491 75 I N 1.715 122.089 120.570 -0.327 0.000 2.439 75 I HA 0.267 4.427 4.170 -0.018 0.000 0.283 75 I C -0.562 175.421 176.117 -0.223 0.000 1.023 75 I CA -0.511 60.517 61.300 -0.454 0.000 1.100 75 I CB 1.465 39.087 38.000 -0.630 0.000 1.238 75 I HN 0.337 nan 8.210 nan 0.000 0.445 76 H N 6.981 125.862 119.070 -0.315 0.000 3.128 76 H HA 0.372 4.917 4.556 -0.018 0.000 0.336 76 H C -2.960 172.262 175.328 -0.176 0.000 1.026 76 H CA -1.434 54.489 56.048 -0.208 0.000 1.376 76 H CB 3.034 32.701 29.762 -0.158 0.000 1.882 76 H HN 0.303 nan 8.280 nan 0.000 0.479 77 P HA 0.094 nan 4.420 nan 0.000 0.279 77 P C -0.200 176.929 177.300 -0.284 0.000 1.239 77 P CA -0.536 62.247 63.100 -0.528 0.000 0.789 77 P CB 1.358 32.788 31.700 -0.450 0.000 0.933 78 V N 2.928 122.727 119.914 -0.191 0.000 2.740 78 V HA 0.040 4.149 4.120 -0.018 0.000 0.303 78 V C 0.786 176.807 176.094 -0.122 0.000 1.054 78 V CA 0.588 62.791 62.300 -0.162 0.000 1.106 78 V CB 0.011 31.770 31.823 -0.106 0.000 0.957 78 V HN 0.573 nan 8.190 nan 0.000 0.486 79 E N 2.383 122.528 120.200 -0.091 0.000 2.339 79 E HA 0.335 4.675 4.350 -0.018 0.000 0.262 79 E C 0.336 176.924 176.600 -0.021 0.000 0.934 79 E CA -0.746 55.621 56.400 -0.053 0.000 0.802 79 E CB 1.697 31.374 29.700 -0.039 0.000 1.275 79 E HN 0.650 nan 8.360 nan 0.000 0.427 80 E N 0.992 121.179 120.200 -0.023 0.000 2.097 80 E HA -0.266 4.073 4.350 -0.018 0.000 0.196 80 E C 1.533 178.138 176.600 0.008 0.000 1.000 80 E CA 1.905 58.292 56.400 -0.021 0.000 0.804 80 E CB -0.090 29.587 29.700 -0.038 0.000 0.740 80 E HN 0.560 nan 8.360 nan 0.000 0.454 81 E N 0.673 120.891 120.200 0.030 0.000 2.472 81 E HA -0.162 4.177 4.350 -0.018 0.000 0.200 81 E C 0.580 177.256 176.600 0.126 0.000 1.046 81 E CA 0.925 57.361 56.400 0.061 0.000 0.871 81 E CB 0.029 29.766 29.700 0.063 0.000 0.806 81 E HN 0.165 nan 8.360 nan 0.000 0.533 82 D N 1.565 122.054 120.400 0.147 0.000 2.347 82 D HA 0.037 4.666 4.640 -0.018 0.000 0.215 82 D C 0.351 176.816 176.300 0.275 0.000 0.976 82 D CA 0.698 54.856 54.000 0.265 0.000 0.884 82 D CB 0.025 40.919 40.800 0.157 0.000 0.915 82 D HN 0.324 nan 8.370 nan 0.000 0.526 83 A N 0.703 123.610 122.820 0.146 0.000 2.515 83 A HA 0.487 4.797 4.320 -0.018 0.000 0.263 83 A C 0.379 178.018 177.584 0.091 0.000 1.096 83 A CA 0.459 52.567 52.037 0.119 0.000 0.769 83 A CB -0.129 18.897 19.000 0.044 0.000 1.040 83 A HN 0.200 nan 8.150 nan 0.000 0.505 84 A N 2.402 125.274 122.820 0.087 0.000 2.490 84 A HA 0.695 5.004 4.320 -0.018 0.000 0.292 84 A C -0.276 177.226 177.584 -0.136 0.000 1.047 84 A CA -0.424 51.564 52.037 -0.081 0.000 0.632 84 A CB 0.163 19.007 19.000 -0.260 0.000 1.323 84 A HN 0.868 nan 8.150 nan 0.000 0.448 85 T N 0.946 115.364 114.554 -0.225 0.000 2.875 85 T HA 0.638 4.977 4.350 -0.018 0.000 0.284 85 T C -1.307 173.118 174.700 -0.458 0.000 0.995 85 T CA 0.348 62.310 62.100 -0.231 0.000 1.060 85 T CB 0.346 69.129 68.868 -0.142 0.000 0.967 85 T HN 0.360 nan 8.240 nan 0.000 0.476 86 Y N 1.310 121.561 120.300 -0.080 0.000 2.364 86 Y HA 0.542 5.081 4.550 -0.019 0.000 0.340 86 Y C -0.690 175.204 175.900 -0.011 0.000 0.975 86 Y CA -1.030 57.137 58.100 0.111 0.000 1.089 86 Y CB 1.334 39.921 38.460 0.211 0.000 1.192 86 Y HN 0.586 nan 8.280 nan 0.000 0.454 87 Y N 1.714 122.328 120.300 0.524 0.000 2.391 87 Y HA 0.508 5.048 4.550 -0.018 0.000 0.341 87 Y C 0.164 176.289 175.900 0.376 0.000 0.965 87 Y CA -1.411 56.943 58.100 0.424 0.000 1.067 87 Y CB 1.312 39.987 38.460 0.358 0.000 1.199 87 Y HN 0.771 nan 8.280 nan 0.000 0.450 88 c N 2.025 120.694 118.600 0.116 0.000 2.422 88 c HA 0.782 5.342 4.570 -0.018 0.000 0.364 88 c C -0.411 173.652 174.090 -0.046 0.000 1.251 88 c CA -0.455 55.600 56.329 -0.458 0.000 2.441 88 c CB 1.260 43.120 42.510 -1.083 0.000 2.393 88 c HN 0.861 nan 8.230 nan 0.000 0.606 89 Q N 1.174 120.861 119.800 -0.188 0.000 2.386 89 Q HA 0.365 4.694 4.340 -0.018 0.000 0.274 89 Q C -1.676 174.227 176.000 -0.162 0.000 1.011 89 Q CA -0.141 55.520 55.803 -0.235 0.000 0.867 89 Q CB 2.194 30.711 28.738 -0.367 0.000 1.409 89 Q HN 1.146 nan 8.270 nan 0.000 0.395 90 H N -0.868 118.058 119.070 -0.238 0.000 2.569 90 H HA 0.703 5.248 4.556 -0.018 0.000 0.357 90 H C -0.979 174.134 175.328 -0.360 0.000 1.153 90 H CA -0.560 55.373 56.048 -0.191 0.000 1.193 90 H CB 1.977 31.641 29.762 -0.164 0.000 1.602 90 H HN 0.352 nan 8.280 nan 0.000 0.523 91 S N 1.987 117.452 115.700 -0.391 0.000 2.661 91 S HA 0.110 4.569 4.470 -0.018 0.000 0.245 91 S C 1.326 175.650 174.600 -0.460 0.000 1.117 91 S CA -0.603 56.870 58.200 -1.211 0.000 1.091 91 S CB 0.071 62.450 63.200 -1.369 0.000 0.887 91 S HN 0.687 nan 8.310 nan 0.000 0.491 92 R N 3.106 123.679 120.500 0.122 0.000 2.062 92 R HA 0.086 4.416 4.340 -0.018 0.000 0.226 92 R C 0.532 176.902 176.300 0.116 0.000 1.125 92 R CA 1.405 57.538 56.100 0.054 0.000 0.966 92 R CB 0.128 30.491 30.300 0.105 0.000 0.861 92 R HN 0.618 nan 8.270 nan 0.000 0.433 93 E N -1.276 119.134 120.200 0.350 0.000 2.416 93 E HA 0.191 4.531 4.350 -0.018 0.000 0.280 93 E C -1.169 175.658 176.600 0.378 0.000 1.055 93 E CA -0.837 55.743 56.400 0.301 0.000 0.825 93 E CB 0.495 30.281 29.700 0.143 0.000 1.312 93 E HN -0.055 nan 8.360 nan 0.000 0.452 94 L N 2.149 123.455 121.223 0.140 0.000 2.499 94 L HA 0.243 4.572 4.340 -0.018 0.000 0.273 94 L C -1.653 175.264 176.870 0.078 0.000 1.195 94 L CA -1.329 53.515 54.840 0.007 0.000 0.882 94 L CB -0.182 41.820 42.059 -0.095 0.000 1.133 94 L HN 0.480 nan 8.230 nan 0.000 0.483 95 P HA 0.091 nan 4.420 nan 0.000 0.281 95 P C -1.137 176.273 177.300 0.184 0.000 1.249 95 P CA -0.612 62.512 63.100 0.040 0.000 0.810 95 P CB 0.653 32.374 31.700 0.035 0.000 1.008 96 W N 1.746 122.946 121.300 -0.166 0.000 2.216 96 W HA 0.334 4.983 4.660 -0.018 0.000 0.326 96 W C 0.872 177.152 176.519 -0.397 0.000 1.319 96 W CA 0.026 57.100 57.345 -0.452 0.000 1.213 96 W CB -0.075 29.147 29.460 -0.397 0.000 1.171 96 W HN 0.361 nan 8.180 nan 0.000 0.557 97 T N -0.007 114.314 114.554 -0.389 0.000 2.883 97 T HA 0.776 5.115 4.350 -0.018 0.000 0.296 97 T C -1.075 173.503 174.700 -0.204 0.000 1.117 97 T CA -0.794 61.254 62.100 -0.086 0.000 1.006 97 T CB 1.692 70.654 68.868 0.156 0.000 1.191 97 T HN 0.032 nan 8.240 nan 0.000 0.508 98 F N 0.153 120.110 119.950 0.012 0.000 2.507 98 F HA 0.692 5.209 4.527 -0.017 0.000 0.327 98 F C 1.320 177.182 175.800 0.104 0.000 1.068 98 F CA -0.472 57.549 58.000 0.034 0.000 0.965 98 F CB 1.672 40.650 39.000 -0.037 0.000 1.192 98 F HN 1.030 nan 8.300 nan 0.000 0.476 99 G N 0.178 109.175 108.800 0.329 0.000 2.684 99 G HA2 0.348 4.297 3.960 -0.018 0.000 0.255 99 G HA3 0.348 4.297 3.960 -0.018 0.000 0.255 99 G C 0.992 176.101 174.900 0.348 0.000 1.219 99 G CA -0.205 45.055 45.100 0.267 0.000 0.901 99 G HN 0.936 nan 8.290 nan 0.000 0.548 100 G N -1.377 107.568 108.800 0.242 0.000 2.598 100 G HA2 0.468 4.417 3.960 -0.018 0.000 0.215 100 G HA3 0.468 4.417 3.960 -0.018 0.000 0.215 100 G C 0.975 175.985 174.900 0.184 0.000 1.131 100 G CA 0.950 46.180 45.100 0.217 0.000 0.785 100 G HN 1.989 nan 8.290 nan 0.000 0.539 101 G N -1.797 107.032 108.800 0.048 0.000 2.712 101 G HA2 0.163 4.112 3.960 -0.018 0.000 0.686 101 G HA3 0.163 4.112 3.960 -0.018 0.000 0.686 101 G C -0.597 174.240 174.900 -0.105 0.000 1.181 101 G CA -0.376 44.501 45.100 -0.372 0.000 0.762 101 G HN 0.614 nan 8.290 nan 0.000 0.641 102 T N 2.123 116.630 114.554 -0.078 0.000 2.847 102 T HA 0.496 4.836 4.350 -0.018 0.000 0.291 102 T C 0.187 174.937 174.700 0.084 0.000 0.998 102 T CA -0.612 61.526 62.100 0.062 0.000 0.967 102 T CB 1.571 70.530 68.868 0.152 0.000 0.954 102 T HN 0.702 nan 8.240 nan 0.000 0.441 103 K N 3.360 123.800 120.400 0.067 0.000 2.276 103 K HA 0.461 4.770 4.320 -0.018 0.000 0.285 103 K C -0.775 175.908 176.600 0.137 0.000 1.062 103 K CA -0.755 55.585 56.287 0.089 0.000 0.918 103 K CB 0.470 33.008 32.500 0.063 0.000 1.055 103 K HN 0.320 nan 8.250 nan 0.000 0.477 104 L N 4.262 125.605 121.223 0.200 0.000 2.282 104 L HA 0.353 4.683 4.340 -0.018 0.000 0.288 104 L C -0.945 176.017 176.870 0.153 0.000 1.033 104 L CA 0.233 55.185 54.840 0.187 0.000 0.807 104 L CB 1.279 43.500 42.059 0.271 0.000 1.209 104 L HN 0.683 nan 8.230 nan 0.000 0.423 105 E N 4.226 124.503 120.200 0.128 0.000 2.256 105 E HA 0.452 4.791 4.350 -0.018 0.000 0.267 105 E C -1.213 175.458 176.600 0.119 0.000 0.892 105 E CA -0.888 55.597 56.400 0.142 0.000 0.775 105 E CB 2.484 32.298 29.700 0.189 0.000 1.207 105 E HN 0.462 nan 8.360 nan 0.000 0.420 106 I N 2.641 123.274 120.570 0.105 0.000 2.353 106 I HA 0.122 4.281 4.170 -0.018 0.000 0.293 106 I C -0.202 175.958 176.117 0.073 0.000 0.992 106 I CA -0.433 60.897 61.300 0.049 0.000 1.268 106 I CB 0.760 38.750 38.000 -0.016 0.000 1.387 106 I HN 0.248 nan 8.210 nan 0.000 0.478 107 N N 7.308 126.033 118.700 0.042 0.000 2.472 107 N HA 0.514 5.243 4.740 -0.018 0.000 0.277 107 N C -0.344 175.061 175.510 -0.176 0.000 1.081 107 N CA -0.454 52.616 53.050 0.033 0.000 0.973 107 N CB 1.227 39.763 38.487 0.082 0.000 1.105 107 N HN 0.599 nan 8.380 nan 0.000 0.470 108 R N -0.052 120.161 120.500 -0.478 0.000 2.929 108 R HA 0.822 5.152 4.340 -0.018 0.000 0.259 108 R C -0.930 175.160 176.300 -0.350 0.000 1.141 108 R CA -1.067 54.765 56.100 -0.447 0.000 0.991 108 R CB 0.253 30.231 30.300 -0.537 0.000 1.287 108 R HN 0.312 nan 8.270 nan 0.000 0.450 109 A N 0.961 123.674 122.820 -0.179 0.000 2.445 109 A HA 0.224 4.534 4.320 -0.018 0.000 0.242 109 A C -0.636 177.024 177.584 0.127 0.000 1.075 109 A CA -0.232 51.800 52.037 -0.009 0.000 0.777 109 A CB -0.199 18.805 19.000 0.007 0.000 1.013 109 A HN 0.633 nan 8.150 nan 0.000 0.493 110 D N 0.404 120.957 120.400 0.255 0.000 2.506 110 D HA 0.394 5.023 4.640 -0.018 0.000 0.234 110 D C 0.129 176.596 176.300 0.278 0.000 1.143 110 D CA 1.757 55.967 54.000 0.350 0.000 0.871 110 D CB 0.617 41.569 40.800 0.252 0.000 1.190 110 D HN 0.792 nan 8.370 nan 0.000 0.459 111 A N 1.027 124.052 122.820 0.343 0.000 2.437 111 A HA 0.659 4.968 4.320 -0.018 0.000 0.293 111 A C -0.457 177.248 177.584 0.202 0.000 1.038 111 A CA -0.660 51.519 52.037 0.235 0.000 0.708 111 A CB 1.362 20.484 19.000 0.203 0.000 1.251 111 A HN 0.559 nan 8.150 nan 0.000 0.409 112 A N 4.053 126.955 122.820 0.136 0.000 2.425 112 A HA 0.670 4.979 4.320 -0.018 0.000 0.249 112 A C -2.141 175.462 177.584 0.032 0.000 1.084 112 A CA -1.097 50.977 52.037 0.062 0.000 0.781 112 A CB -0.400 18.646 19.000 0.078 0.000 1.019 112 A HN 0.594 nan 8.150 nan 0.000 0.490 113 P HA 0.157 nan 4.420 nan 0.000 0.271 113 P C -0.434 176.906 177.300 0.067 0.000 1.218 113 P CA 0.099 63.239 63.100 0.067 0.000 0.780 113 P CB 0.513 32.148 31.700 -0.107 0.000 0.901 114 T N 2.125 116.745 114.554 0.111 0.000 2.743 114 T HA 0.279 4.618 4.350 -0.018 0.000 0.293 114 T C 0.210 174.973 174.700 0.106 0.000 0.945 114 T CA -0.297 61.856 62.100 0.089 0.000 1.030 114 T CB 0.267 69.188 68.868 0.089 0.000 0.912 114 T HN 0.095 nan 8.240 nan 0.000 0.483 115 V N 3.714 123.668 119.914 0.067 0.000 2.394 115 V HA 0.548 4.657 4.120 -0.018 0.000 0.282 115 V C 0.108 176.238 176.094 0.060 0.000 1.031 115 V CA -0.619 61.715 62.300 0.057 0.000 0.881 115 V CB 1.564 33.379 31.823 -0.013 0.000 0.982 115 V HN 0.936 nan 8.190 nan 0.000 0.451 116 S N 5.078 120.846 115.700 0.113 0.000 2.557 116 S HA 0.651 5.110 4.470 -0.018 0.000 0.291 116 S C -0.630 173.929 174.600 -0.068 0.000 1.116 116 S CA -0.391 57.825 58.200 0.027 0.000 0.992 116 S CB 1.842 65.179 63.200 0.229 0.000 1.028 116 S HN 0.663 nan 8.310 nan 0.000 0.484 117 I N 3.002 123.404 120.570 -0.280 0.000 2.460 117 I HA 0.598 4.757 4.170 -0.018 0.000 0.298 117 I C -1.768 174.045 176.117 -0.508 0.000 0.989 117 I CA -1.028 60.178 61.300 -0.157 0.000 1.173 117 I CB 0.823 38.877 38.000 0.091 0.000 1.338 117 I HN 0.549 nan 8.210 nan 0.000 0.456 118 F N 7.276 127.245 119.950 0.031 0.000 2.539 118 F HA 0.487 5.002 4.527 -0.021 0.000 0.328 118 F C -2.261 173.428 175.800 -0.185 0.000 1.148 118 F CA -2.204 55.738 58.000 -0.097 0.000 0.940 118 F CB 1.117 40.061 39.000 -0.094 0.000 1.194 118 F HN 0.257 nan 8.300 nan 0.000 0.438 119 P HA 0.142 nan 4.420 nan 0.000 0.271 119 P C -2.517 174.621 177.300 -0.271 0.000 1.233 119 P CA -1.022 61.739 63.100 -0.566 0.000 0.789 119 P CB -0.053 31.093 31.700 -0.923 0.000 0.951 120 P HA -0.014 nan 4.420 nan 0.000 0.265 120 P C -0.059 177.125 177.300 -0.194 0.000 1.187 120 P CA 0.285 63.197 63.100 -0.313 0.000 0.766 120 P CB -0.010 31.380 31.700 -0.516 0.000 0.820 121 S N 1.034 116.654 115.700 -0.132 0.000 2.579 121 S HA 0.046 4.505 4.470 -0.018 0.000 0.275 121 S C 1.471 176.023 174.600 -0.079 0.000 1.345 121 S CA 0.214 58.363 58.200 -0.085 0.000 1.031 121 S CB 0.244 63.405 63.200 -0.065 0.000 0.892 121 S HN 0.506 nan 8.310 nan 0.000 0.529 122 S N 1.542 117.212 115.700 -0.049 0.000 2.399 122 S HA -0.169 4.290 4.470 -0.018 0.000 0.231 122 S C 1.363 175.944 174.600 -0.032 0.000 1.022 122 S CA 1.092 59.272 58.200 -0.033 0.000 0.983 122 S CB -0.789 62.401 63.200 -0.017 0.000 0.803 122 S HN 0.828 nan 8.310 nan 0.000 0.480 123 E N 1.543 121.723 120.200 -0.034 0.000 2.058 123 E HA -0.195 4.145 4.350 -0.018 0.000 0.194 123 E C 2.299 178.875 176.600 -0.040 0.000 0.997 123 E CA 1.523 57.904 56.400 -0.032 0.000 0.801 123 E CB -0.325 29.357 29.700 -0.031 0.000 0.746 123 E HN 0.732 nan 8.360 nan 0.000 0.450 124 Q N 0.387 120.152 119.800 -0.057 0.000 2.084 124 Q HA -0.162 4.168 4.340 -0.018 0.000 0.202 124 Q C 2.188 178.148 176.000 -0.067 0.000 0.978 124 Q CA 1.068 56.829 55.803 -0.069 0.000 0.844 124 Q CB -0.055 28.625 28.738 -0.097 0.000 0.898 124 Q HN 0.304 nan 8.270 nan 0.000 0.426 125 L N 0.097 121.277 121.223 -0.071 0.000 2.042 125 L HA -0.203 4.126 4.340 -0.018 0.000 0.210 125 L C 2.480 179.340 176.870 -0.018 0.000 1.076 125 L CA 1.593 56.404 54.840 -0.047 0.000 0.749 125 L CB -0.645 41.396 42.059 -0.030 0.000 0.893 125 L HN 0.276 nan 8.230 nan 0.000 0.432 126 T N -0.828 113.715 114.554 -0.017 0.000 2.737 126 T HA -0.205 4.134 4.350 -0.018 0.000 0.269 126 T C 1.948 176.641 174.700 -0.012 0.000 1.040 126 T CA 1.769 63.862 62.100 -0.010 0.000 1.142 126 T CB -0.312 68.549 68.868 -0.011 0.000 0.861 126 T HN 0.553 nan 8.240 nan 0.000 0.456 127 S N 0.201 115.889 115.700 -0.020 0.000 2.607 127 S HA 0.330 4.789 4.470 -0.018 0.000 0.224 127 S C 1.813 176.402 174.600 -0.017 0.000 0.969 127 S CA 0.680 58.869 58.200 -0.019 0.000 0.927 127 S CB -0.215 62.970 63.200 -0.025 0.000 0.772 127 S HN 0.784 nan 8.310 nan 0.000 0.533 128 G N -0.217 108.574 108.800 -0.015 0.000 2.176 128 G HA2 -0.061 3.889 3.960 -0.018 0.000 0.232 128 G HA3 -0.061 3.889 3.960 -0.018 0.000 0.232 128 G C 0.317 175.208 174.900 -0.016 0.000 0.986 128 G CA -0.239 44.857 45.100 -0.008 0.000 0.643 128 G HN 1.102 nan 8.290 nan 0.000 0.522 129 G N -0.795 107.982 108.800 -0.038 0.000 2.461 129 G HA2 0.845 4.794 3.960 -0.018 0.000 0.329 129 G HA3 0.845 4.794 3.960 -0.018 0.000 0.329 129 G C -0.233 174.602 174.900 -0.107 0.000 1.170 129 G CA -0.088 44.976 45.100 -0.060 0.000 0.935 129 G HN 1.688 nan 8.290 nan 0.000 0.492 130 A N 0.619 123.351 122.820 -0.146 0.000 2.684 130 A HA 0.640 4.949 4.320 -0.018 0.000 0.289 130 A C -0.256 177.166 177.584 -0.270 0.000 1.139 130 A CA -0.446 51.418 52.037 -0.289 0.000 0.793 130 A CB 0.761 19.541 19.000 -0.367 0.000 1.334 130 A HN 0.679 nan 8.150 nan 0.000 0.408 131 S N 0.807 116.357 115.700 -0.250 0.000 2.480 131 S HA 0.573 5.032 4.470 -0.018 0.000 0.286 131 S C 0.066 174.527 174.600 -0.232 0.000 1.180 131 S CA -0.487 57.582 58.200 -0.219 0.000 1.075 131 S CB 1.450 64.555 63.200 -0.159 0.000 0.996 131 S HN 0.660 nan 8.310 nan 0.000 0.487 132 V N 3.841 123.620 119.914 -0.226 0.000 2.370 132 V HA 0.425 4.534 4.120 -0.018 0.000 0.283 132 V C -0.202 175.907 176.094 0.026 0.000 1.023 132 V CA -0.690 61.564 62.300 -0.077 0.000 0.857 132 V CB 1.225 33.044 31.823 -0.007 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 4.099 124.104 119.914 0.151 0.000 2.435 133 V HA 0.434 4.544 4.120 -0.018 0.000 0.290 133 V C -0.155 176.039 176.094 0.168 0.000 1.030 133 V CA -0.415 61.920 62.300 0.059 0.000 0.881 133 V CB 1.721 33.413 31.823 -0.217 0.000 0.983 133 V HN 1.023 nan 8.190 nan 0.000 0.445 134 c N 6.754 125.409 118.600 0.092 0.000 2.364 134 c HA 0.733 5.292 4.570 -0.018 0.000 0.324 134 c C -0.780 173.249 174.090 -0.102 0.000 1.234 134 c CA -0.710 55.617 56.329 -0.004 0.000 1.417 134 c CB -0.246 42.196 42.510 -0.112 0.000 2.101 134 c HN 0.670 nan 8.230 nan 0.000 0.466 135 F N 5.980 126.061 119.950 0.218 0.000 2.420 135 F HA 0.658 5.172 4.527 -0.023 0.000 0.342 135 F C -0.032 175.841 175.800 0.121 0.000 1.113 135 F CA -0.978 57.121 58.000 0.165 0.000 1.059 135 F CB 1.223 40.343 39.000 0.200 0.000 1.128 135 F HN 0.259 nan 8.300 nan 0.000 0.475 136 L N 4.845 126.261 121.223 0.322 0.000 2.337 136 L HA 0.405 4.734 4.340 -0.018 0.000 0.269 136 L C -0.625 176.494 176.870 0.415 0.000 1.018 136 L CA -0.375 54.611 54.840 0.243 0.000 0.876 136 L CB 0.400 42.504 42.059 0.075 0.000 1.236 136 L HN 0.428 nan 8.230 nan 0.000 0.436 137 N N 2.260 121.151 118.700 0.317 0.000 2.405 137 N HA 0.384 5.114 4.740 -0.018 0.000 0.299 137 N C -0.277 175.367 175.510 0.222 0.000 1.075 137 N CA -0.732 52.461 53.050 0.239 0.000 0.884 137 N CB 1.339 39.899 38.487 0.122 0.000 1.194 137 N HN 0.400 nan 8.380 nan 0.000 0.491 138 N N -0.217 118.537 118.700 0.091 0.000 2.771 138 N HA -0.193 4.536 4.740 -0.018 0.000 0.249 138 N C -1.342 174.231 175.510 0.105 0.000 1.069 138 N CA 0.496 53.562 53.050 0.027 0.000 0.688 138 N CB -1.651 36.857 38.487 0.035 0.000 0.928 138 N HN 0.491 nan 8.380 nan 0.000 0.551 139 F N -1.793 118.208 119.950 0.086 0.000 2.523 139 F HA 0.842 5.404 4.527 0.058 0.000 0.329 139 F C -0.214 175.734 175.800 0.246 0.000 1.061 139 F CA -1.365 56.654 58.000 0.031 0.000 0.967 139 F CB 1.218 40.076 39.000 -0.237 0.000 1.218 139 F HN 0.025 nan 8.300 nan 0.000 0.480 140 Y N 2.407 122.908 120.300 0.335 0.000 2.482 140 Y HA 0.502 5.048 4.550 -0.007 0.000 0.334 140 Y C -2.876 173.326 175.900 0.503 0.000 1.091 140 Y CA -2.403 55.927 58.100 0.382 0.000 1.027 140 Y CB 2.533 41.131 38.460 0.231 0.000 1.306 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.092 nan 4.420 nan 0.000 0.275 141 P C -0.357 176.902 177.300 -0.069 0.000 1.266 141 P CA -0.096 62.557 63.100 -0.744 0.000 0.793 141 P CB 1.002 32.339 31.700 -0.605 0.000 1.074 142 K N -0.377 119.797 120.400 -0.378 0.000 2.280 142 K HA -0.112 4.197 4.320 -0.018 0.000 0.202 142 K C -0.333 176.332 176.600 0.108 0.000 1.047 142 K CA 1.071 57.165 56.287 -0.321 0.000 0.942 142 K CB -0.902 30.934 32.500 -1.107 0.000 0.739 142 K HN 0.307 nan 8.250 nan 0.000 0.457 143 D N 1.412 121.810 120.400 -0.004 0.000 2.434 143 D HA 0.273 4.902 4.640 -0.018 0.000 0.252 143 D C -0.503 175.850 176.300 0.087 0.000 1.185 143 D CA 0.426 54.425 54.000 -0.003 0.000 0.886 143 D CB 0.767 41.515 40.800 -0.087 0.000 1.148 143 D HN 0.262 nan 8.370 nan 0.000 0.483 144 I N 1.574 122.185 120.570 0.068 0.000 2.908 144 I HA 0.282 4.441 4.170 -0.018 0.000 0.300 144 I C -1.758 174.376 176.117 0.028 0.000 1.385 144 I CA -0.783 60.527 61.300 0.017 0.000 1.004 144 I CB 1.843 39.690 38.000 -0.254 0.000 1.309 144 I HN 0.238 nan 8.210 nan 0.000 0.449 145 N N 4.109 122.806 118.700 -0.005 0.000 2.238 145 N HA 0.584 5.314 4.740 -0.018 0.000 0.302 145 N C -1.665 173.831 175.510 -0.024 0.000 1.072 145 N CA -0.364 52.695 53.050 0.016 0.000 0.792 145 N CB 2.998 41.490 38.487 0.009 0.000 1.425 145 N HN 0.296 nan 8.380 nan 0.000 0.478 146 V N 1.083 120.994 119.914 -0.006 0.000 2.680 146 V HA 0.518 4.627 4.120 -0.018 0.000 0.309 146 V C -0.859 175.200 176.094 -0.059 0.000 1.052 146 V CA -0.576 61.678 62.300 -0.076 0.000 0.908 146 V CB 1.911 33.673 31.823 -0.103 0.000 1.001 146 V HN 0.595 nan 8.190 nan 0.000 0.431 147 K N 5.010 125.324 120.400 -0.143 0.000 2.443 147 K HA 0.479 4.788 4.320 -0.018 0.000 0.252 147 K C -1.909 174.582 176.600 -0.182 0.000 0.933 147 K CA -0.601 55.643 56.287 -0.072 0.000 0.792 147 K CB 1.590 34.059 32.500 -0.051 0.000 1.185 147 K HN 0.695 nan 8.250 nan 0.000 0.425 148 W N 2.972 124.264 121.300 -0.014 0.000 2.496 148 W HA 0.426 5.090 4.660 0.007 0.000 0.327 148 W C -0.253 176.238 176.519 -0.047 0.000 1.086 148 W CA -0.445 56.889 57.345 -0.018 0.000 1.222 148 W CB 1.466 30.926 29.460 0.000 0.000 1.304 148 W HN 0.255 nan 8.180 nan 0.000 0.547 149 K N 3.583 124.080 120.400 0.161 0.000 2.397 149 K HA 0.595 4.904 4.320 -0.018 0.000 0.253 149 K C -1.077 175.489 176.600 -0.056 0.000 0.932 149 K CA -0.757 55.544 56.287 0.023 0.000 0.795 149 K CB 2.030 34.506 32.500 -0.040 0.000 1.159 149 K HN 0.334 nan 8.250 nan 0.000 0.424 150 I N 2.791 123.252 120.570 -0.182 0.000 2.410 150 I HA 0.121 4.280 4.170 -0.018 0.000 0.286 150 I C -0.606 175.281 176.117 -0.385 0.000 1.009 150 I CA -0.540 60.499 61.300 -0.435 0.000 1.111 150 I CB 1.639 39.308 38.000 -0.550 0.000 1.262 150 I HN 0.659 nan 8.210 nan 0.000 0.443 151 D N 5.544 125.730 120.400 -0.356 0.000 2.686 151 D HA -0.201 4.429 4.640 -0.018 0.000 0.235 151 D C 1.198 177.416 176.300 -0.136 0.000 1.160 151 D CA 1.710 55.591 54.000 -0.199 0.000 0.645 151 D CB -0.822 39.911 40.800 -0.111 0.000 1.039 151 D HN 1.144 nan 8.370 nan 0.000 0.423 152 G N -1.229 107.492 108.800 -0.131 0.000 2.155 152 G HA2 -0.313 3.636 3.960 -0.018 0.000 0.257 152 G HA3 -0.313 3.636 3.960 -0.018 0.000 0.257 152 G C 0.314 175.169 174.900 -0.076 0.000 0.983 152 G CA 0.584 45.631 45.100 -0.088 0.000 0.676 152 G HN 0.583 nan 8.290 nan 0.000 0.528 153 S N -0.116 115.526 115.700 -0.096 0.000 2.454 153 S HA 0.504 4.963 4.470 -0.018 0.000 0.306 153 S C -0.005 174.559 174.600 -0.060 0.000 1.100 153 S CA -0.600 57.556 58.200 -0.074 0.000 1.087 153 S CB 2.118 65.268 63.200 -0.084 0.000 1.019 153 S HN 0.475 nan 8.310 nan 0.000 0.480 154 E N 1.614 121.798 120.200 -0.027 0.000 2.415 154 E HA 0.097 4.436 4.350 -0.018 0.000 0.263 154 E C -0.155 176.453 176.600 0.013 0.000 0.995 154 E CA -0.121 56.283 56.400 0.007 0.000 0.915 154 E CB 0.458 30.165 29.700 0.012 0.000 0.951 154 E HN 0.302 nan 8.360 nan 0.000 0.449 155 R N 3.310 123.843 120.500 0.055 0.000 2.360 155 R HA 0.151 4.481 4.340 -0.018 0.000 0.318 155 R C -0.133 176.211 176.300 0.073 0.000 0.950 155 R CA -0.020 56.104 56.100 0.039 0.000 0.837 155 R CB 0.933 31.241 30.300 0.013 0.000 1.165 155 R HN 0.634 nan 8.270 nan 0.000 0.458 156 Q N 1.596 121.421 119.800 0.041 0.000 2.390 156 Q HA 0.280 4.609 4.340 -0.018 0.000 0.216 156 Q C -0.237 175.776 176.000 0.022 0.000 0.916 156 Q CA 0.178 56.011 55.803 0.051 0.000 0.911 156 Q CB 0.445 29.211 28.738 0.046 0.000 1.035 156 Q HN 0.534 nan 8.270 nan 0.000 0.541 157 N N 0.284 118.984 118.700 0.001 0.000 2.518 157 N HA 0.187 4.917 4.740 -0.018 0.000 0.266 157 N C 0.566 176.050 175.510 -0.043 0.000 1.196 157 N CA 1.168 54.211 53.050 -0.011 0.000 0.947 157 N CB 1.071 39.554 38.487 -0.007 0.000 1.098 157 N HN 0.416 nan 8.380 nan 0.000 0.450 158 G N -0.231 108.542 108.800 -0.045 0.000 2.148 158 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.254 158 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.254 158 G C -0.287 174.538 174.900 -0.125 0.000 0.981 158 G CA 0.117 45.171 45.100 -0.078 0.000 0.670 158 G HN 0.455 nan 8.290 nan 0.000 0.528 159 V N 1.363 121.221 119.914 -0.094 0.000 2.364 159 V HA 0.633 4.742 4.120 -0.018 0.000 0.272 159 V C 0.545 176.623 176.094 -0.026 0.000 1.036 159 V CA -0.403 61.842 62.300 -0.091 0.000 0.880 159 V CB 1.450 33.268 31.823 -0.008 0.000 0.991 159 V HN 0.308 nan 8.190 nan 0.000 0.460 160 L N 5.585 126.783 121.223 -0.042 0.000 2.333 160 L HA 0.598 4.927 4.340 -0.018 0.000 0.280 160 L C -0.252 176.575 176.870 -0.072 0.000 1.004 160 L CA -0.469 54.351 54.840 -0.034 0.000 0.820 160 L CB 1.711 43.749 42.059 -0.036 0.000 1.247 160 L HN 0.528 nan 8.230 nan 0.000 0.416 161 N N 1.425 120.037 118.700 -0.148 0.000 2.405 161 N HA 0.507 5.236 4.740 -0.018 0.000 0.299 161 N C -0.975 174.134 175.510 -0.668 0.000 1.075 161 N CA -0.340 52.447 53.050 -0.437 0.000 0.884 161 N CB 2.243 40.400 38.487 -0.549 0.000 1.194 161 N HN 0.456 nan 8.380 nan 0.000 0.491 162 S N 0.974 116.242 115.700 -0.719 0.000 2.549 162 S HA 0.669 5.128 4.470 -0.018 0.000 0.280 162 S C -1.761 172.541 174.600 -0.498 0.000 1.109 162 S CA -0.732 57.181 58.200 -0.478 0.000 0.905 162 S CB 0.798 63.929 63.200 -0.114 0.000 1.081 162 S HN 0.411 nan 8.310 nan 0.000 0.477 163 W N 3.258 124.639 121.300 0.135 0.000 2.739 163 W HA 0.300 4.934 4.660 -0.042 0.000 0.331 163 W C 0.358 176.953 176.519 0.126 0.000 1.049 163 W CA -0.820 56.617 57.345 0.153 0.000 1.234 163 W CB 1.362 30.912 29.460 0.150 0.000 1.404 163 W HN 0.793 nan 8.180 nan 0.000 0.477 164 T N -0.892 113.841 114.554 0.299 0.000 2.860 164 T HA 0.135 4.474 4.350 -0.018 0.000 0.299 164 T C -0.040 174.798 174.700 0.229 0.000 1.045 164 T CA -0.207 62.008 62.100 0.192 0.000 1.071 164 T CB 1.205 70.129 68.868 0.094 0.000 0.985 164 T HN 0.210 nan 8.240 nan 0.000 0.537 165 D N 0.541 121.027 120.400 0.144 0.000 2.358 165 D HA 0.196 4.826 4.640 -0.018 0.000 0.244 165 D C 0.314 176.610 176.300 -0.007 0.000 1.163 165 D CA -0.321 53.757 54.000 0.129 0.000 0.945 165 D CB 0.383 41.233 40.800 0.083 0.000 1.152 165 D HN 0.695 nan 8.370 nan 0.000 0.451 166 Q N 0.972 120.701 119.800 -0.118 0.000 2.283 166 Q HA -0.089 4.240 4.340 -0.018 0.000 0.301 166 Q C -0.713 175.128 176.000 -0.266 0.000 1.063 166 Q CA 0.103 55.604 55.803 -0.504 0.000 0.952 166 Q CB 0.434 28.915 28.738 -0.429 0.000 1.166 166 Q HN 0.388 nan 8.270 nan 0.000 0.381 167 D N 1.171 121.398 120.400 -0.288 0.000 2.455 167 D HA -0.045 4.584 4.640 -0.018 0.000 0.241 167 D C 0.850 177.082 176.300 -0.113 0.000 1.138 167 D CA 0.625 54.528 54.000 -0.161 0.000 0.877 167 D CB 0.844 41.553 40.800 -0.151 0.000 1.187 167 D HN 0.587 nan 8.370 nan 0.000 0.451 168 S N 2.879 118.539 115.700 -0.067 0.000 2.481 168 S HA -0.066 4.393 4.470 -0.018 0.000 0.231 168 S C 1.340 175.919 174.600 -0.035 0.000 0.996 168 S CA 0.587 58.765 58.200 -0.037 0.000 0.942 168 S CB 0.077 63.268 63.200 -0.015 0.000 0.768 168 S HN 0.474 nan 8.310 nan 0.000 0.520 169 K N 0.875 121.247 120.400 -0.046 0.000 2.262 169 K HA 0.078 4.387 4.320 -0.018 0.000 0.200 169 K C 0.893 177.462 176.600 -0.051 0.000 1.058 169 K CA 1.118 57.380 56.287 -0.040 0.000 0.974 169 K CB 0.151 32.631 32.500 -0.034 0.000 0.910 169 K HN 0.543 nan 8.250 nan 0.000 0.484 170 D N -1.558 118.801 120.400 -0.069 0.000 2.500 170 D HA 0.072 4.701 4.640 -0.018 0.000 0.217 170 D C -0.157 176.080 176.300 -0.106 0.000 1.159 170 D CA -0.002 53.954 54.000 -0.073 0.000 0.828 170 D CB 0.638 41.406 40.800 -0.054 0.000 1.039 170 D HN -0.100 nan 8.370 nan 0.000 0.512 171 S N -0.752 114.868 115.700 -0.133 0.000 3.382 171 S HA -0.198 4.261 4.470 -0.018 0.000 0.293 171 S C 0.701 175.173 174.600 -0.213 0.000 1.262 171 S CA 1.133 59.225 58.200 -0.179 0.000 0.969 171 S CB -2.768 60.335 63.200 -0.162 0.000 1.136 171 S HN 0.863 nan 8.310 nan 0.000 0.635 172 T N -1.154 113.284 114.554 -0.193 0.000 2.824 172 T HA 0.671 5.010 4.350 -0.018 0.000 0.277 172 T C -0.162 174.249 174.700 -0.481 0.000 0.975 172 T CA -0.464 61.542 62.100 -0.156 0.000 0.966 172 T CB 0.677 69.506 68.868 -0.066 0.000 1.054 172 T HN 0.194 nan 8.240 nan 0.000 0.533 173 Y N -0.647 119.456 120.300 -0.328 0.000 2.487 173 Y HA 0.633 5.174 4.550 -0.014 0.000 0.337 173 Y C 0.578 176.016 175.900 -0.770 0.000 1.076 173 Y CA -0.787 57.006 58.100 -0.512 0.000 1.115 173 Y CB 2.487 40.588 38.460 -0.599 0.000 1.235 173 Y HN 0.769 nan 8.280 nan 0.000 0.468 174 S N 2.562 118.161 115.700 -0.168 0.000 2.632 174 S HA 0.716 5.176 4.470 -0.018 0.000 0.289 174 S C -1.317 173.472 174.600 0.315 0.000 1.115 174 S CA -0.933 57.310 58.200 0.073 0.000 0.889 174 S CB 1.996 65.232 63.200 0.061 0.000 1.116 174 S HN 0.652 nan 8.310 nan 0.000 0.486 175 M N 1.880 121.722 119.600 0.404 0.000 2.378 175 M HA 0.477 4.946 4.480 -0.018 0.000 0.289 175 M C -1.434 174.982 176.300 0.195 0.000 1.136 175 M CA -0.272 55.163 55.300 0.224 0.000 0.917 175 M CB 2.042 34.807 32.600 0.275 0.000 1.669 175 M HN 0.621 nan 8.290 nan 0.000 0.461 176 S N 1.951 117.696 115.700 0.075 0.000 2.451 176 S HA 0.639 5.098 4.470 -0.018 0.000 0.301 176 S C -1.074 173.510 174.600 -0.028 0.000 1.116 176 S CA -0.380 57.902 58.200 0.136 0.000 1.093 176 S CB 1.389 64.697 63.200 0.180 0.000 1.017 176 S HN 0.673 nan 8.310 nan 0.000 0.482 177 S N 3.127 118.855 115.700 0.047 0.000 2.519 177 S HA 0.662 5.121 4.470 -0.018 0.000 0.309 177 S C -1.071 173.689 174.600 0.266 0.000 1.100 177 S CA -0.457 57.836 58.200 0.155 0.000 1.059 177 S CB 1.035 64.391 63.200 0.261 0.000 1.008 177 S HN 0.714 nan 8.310 nan 0.000 0.478 178 T N 5.180 119.798 114.554 0.106 0.000 2.815 178 T HA 0.403 4.742 4.350 -0.018 0.000 0.289 178 T C -0.987 173.562 174.700 -0.253 0.000 1.000 178 T CA -0.425 61.646 62.100 -0.048 0.000 0.958 178 T CB 1.051 69.873 68.868 -0.076 0.000 0.944 178 T HN 0.516 nan 8.240 nan 0.000 0.442 179 L N 4.320 125.196 121.223 -0.577 0.000 2.255 179 L HA 0.507 4.837 4.340 -0.018 0.000 0.289 179 L C -0.143 176.497 176.870 -0.382 0.000 1.046 179 L CA 0.170 54.593 54.840 -0.694 0.000 0.816 179 L CB 0.552 41.807 42.059 -1.340 0.000 1.197 179 L HN 0.562 nan 8.230 nan 0.000 0.427 180 T N 6.782 121.190 114.554 -0.244 0.000 2.744 180 T HA 0.606 4.946 4.350 -0.018 0.000 0.291 180 T C -0.076 174.559 174.700 -0.108 0.000 0.957 180 T CA -0.206 61.799 62.100 -0.158 0.000 1.002 180 T CB 0.461 69.260 68.868 -0.116 0.000 0.919 180 T HN 0.446 nan 8.240 nan 0.000 0.468 181 L N 2.197 123.373 121.223 -0.078 0.000 2.301 181 L HA 0.628 4.957 4.340 -0.018 0.000 0.264 181 L C 1.001 177.871 176.870 0.001 0.000 1.016 181 L CA -1.329 53.509 54.840 -0.004 0.000 0.821 181 L CB 1.907 44.016 42.059 0.083 0.000 1.346 181 L HN 0.615 nan 8.230 nan 0.000 0.429 182 T N -3.142 111.434 114.554 0.036 0.000 2.860 182 T HA 0.107 4.446 4.350 -0.018 0.000 0.299 182 T C 0.878 175.623 174.700 0.075 0.000 1.045 182 T CA -0.486 61.635 62.100 0.036 0.000 1.071 182 T CB 1.181 70.072 68.868 0.037 0.000 0.985 182 T HN 0.698 nan 8.240 nan 0.000 0.537 183 K N 0.469 120.904 120.400 0.058 0.000 2.074 183 K HA -0.204 4.105 4.320 -0.018 0.000 0.209 183 K C 1.431 178.118 176.600 0.145 0.000 1.048 183 K CA 1.940 58.290 56.287 0.104 0.000 0.926 183 K CB -0.291 32.245 32.500 0.060 0.000 0.713 183 K HN 0.638 nan 8.250 nan 0.000 0.444 184 D N 0.774 121.228 120.400 0.091 0.000 2.084 184 D HA -0.155 4.474 4.640 -0.018 0.000 0.194 184 D C 1.825 178.174 176.300 0.082 0.000 0.990 184 D CA 1.239 55.280 54.000 0.069 0.000 0.826 184 D CB -0.156 40.669 40.800 0.041 0.000 0.971 184 D HN 0.366 nan 8.370 nan 0.000 0.453 185 E N -0.371 119.897 120.200 0.114 0.000 2.058 185 E HA -0.219 4.120 4.350 -0.018 0.000 0.194 185 E C 2.097 178.853 176.600 0.260 0.000 0.997 185 E CA 0.779 57.276 56.400 0.162 0.000 0.801 185 E CB -0.260 29.544 29.700 0.174 0.000 0.746 185 E HN 0.324 nan 8.360 nan 0.000 0.450 186 Y N 1.964 122.359 120.300 0.158 0.000 2.114 186 Y HA -0.238 4.300 4.550 -0.020 0.000 0.282 186 Y C 1.751 177.783 175.900 0.220 0.000 1.165 186 Y CA 1.871 60.093 58.100 0.205 0.000 1.148 186 Y CB -0.049 38.440 38.460 0.048 0.000 0.972 186 Y HN -0.014 nan 8.280 nan 0.000 0.504 187 E N -0.468 119.748 120.200 0.026 0.000 2.478 187 E HA -0.088 4.251 4.350 -0.018 0.000 0.198 187 E C 1.841 178.381 176.600 -0.101 0.000 1.046 187 E CA 0.165 56.523 56.400 -0.070 0.000 0.870 187 E CB -0.014 29.701 29.700 0.025 0.000 0.818 187 E HN 0.474 nan 8.360 nan 0.000 0.527 188 R N 0.015 120.430 120.500 -0.142 0.000 2.310 188 R HA 0.083 4.413 4.340 -0.018 0.000 0.202 188 R C 0.252 176.192 176.300 -0.601 0.000 0.933 188 R CA 0.367 56.264 56.100 -0.338 0.000 1.054 188 R CB 0.333 30.405 30.300 -0.380 0.000 0.985 188 R HN 0.145 nan 8.270 nan 0.000 0.489 189 H N -1.849 117.187 119.070 -0.057 0.000 2.865 189 H HA 0.137 4.684 4.556 -0.015 0.000 0.372 189 H C -0.071 175.196 175.328 -0.102 0.000 1.173 189 H CA -0.677 55.301 56.048 -0.117 0.000 1.147 189 H CB 2.006 31.636 29.762 -0.219 0.000 1.805 189 H HN -0.137 nan 8.280 nan 0.000 0.553 190 N N -0.054 118.635 118.700 -0.018 0.000 2.607 190 N HA -0.062 4.667 4.740 -0.018 0.000 0.207 190 N C -0.069 175.415 175.510 -0.044 0.000 1.040 190 N CA 0.296 53.342 53.050 -0.008 0.000 0.947 190 N CB 0.641 39.117 38.487 -0.018 0.000 1.293 190 N HN 0.296 nan 8.380 nan 0.000 0.446 191 S N -0.330 115.239 115.700 -0.218 0.000 2.438 191 S HA 0.392 4.851 4.470 -0.018 0.000 0.293 191 S C -1.641 172.625 174.600 -0.556 0.000 1.141 191 S CA -0.476 57.566 58.200 -0.263 0.000 1.080 191 S CB -0.150 62.947 63.200 -0.172 0.000 0.978 191 S HN 0.264 nan 8.310 nan 0.000 0.479 192 Y N 2.548 122.582 120.300 -0.443 0.000 2.341 192 Y HA 0.438 4.976 4.550 -0.021 0.000 0.338 192 Y C 0.569 176.297 175.900 -0.286 0.000 0.965 192 Y CA -0.636 57.221 58.100 -0.405 0.000 1.108 192 Y CB 2.241 40.268 38.460 -0.721 0.000 1.180 192 Y HN 0.441 nan 8.280 nan 0.000 0.458 193 T N 2.654 117.220 114.554 0.020 0.000 2.886 193 T HA 0.307 4.646 4.350 -0.018 0.000 0.292 193 T C -1.359 173.233 174.700 -0.180 0.000 1.012 193 T CA -0.573 61.493 62.100 -0.057 0.000 0.982 193 T CB 1.155 69.970 68.868 -0.089 0.000 1.018 193 T HN 0.731 nan 8.240 nan 0.000 0.451 194 c N 4.153 122.515 118.600 -0.396 0.000 2.298 194 c HA 0.590 5.149 4.570 -0.018 0.000 0.323 194 c C -0.341 173.509 174.090 -0.401 0.000 1.284 194 c CA -0.443 55.437 56.329 -0.749 0.000 1.577 194 c CB -0.698 41.280 42.510 -0.887 0.000 2.249 194 c HN 0.907 nan 8.230 nan 0.000 0.497 195 E N 4.173 124.161 120.200 -0.352 0.000 2.165 195 E HA 0.561 4.900 4.350 -0.018 0.000 0.266 195 E C -0.658 175.829 176.600 -0.188 0.000 0.889 195 E CA -0.301 55.975 56.400 -0.208 0.000 0.756 195 E CB 1.890 31.505 29.700 -0.141 0.000 1.131 195 E HN 0.814 nan 8.360 nan 0.000 0.411 196 A N 2.800 125.531 122.820 -0.148 0.000 2.260 196 A HA 0.369 4.678 4.320 -0.018 0.000 0.314 196 A C -0.127 177.408 177.584 -0.081 0.000 1.257 196 A CA -0.455 51.504 52.037 -0.131 0.000 0.871 196 A CB 1.152 20.064 19.000 -0.147 0.000 1.166 196 A HN 0.428 nan 8.150 nan 0.000 0.522 197 T N 1.936 116.452 114.554 -0.062 0.000 2.756 197 T HA 0.551 4.891 4.350 -0.018 0.000 0.290 197 T C -0.924 173.782 174.700 0.011 0.000 0.985 197 T CA -0.211 61.874 62.100 -0.025 0.000 0.955 197 T CB -0.037 68.814 68.868 -0.030 0.000 0.930 197 T HN 0.820 nan 8.240 nan 0.000 0.451 198 H N 2.516 121.532 119.070 -0.090 0.000 2.930 198 H HA 0.399 4.909 4.556 -0.077 0.000 0.371 198 H C 1.037 176.343 175.328 -0.037 0.000 1.169 198 H CA -0.808 55.190 56.048 -0.085 0.000 1.157 198 H CB 1.752 31.447 29.762 -0.113 0.000 1.789 198 H HN 0.606 nan 8.280 nan 0.000 0.547 199 K N 0.689 120.788 120.400 -0.500 0.000 2.280 199 K HA -0.130 4.179 4.320 -0.018 0.000 0.202 199 K C 0.986 177.531 176.600 -0.092 0.000 1.047 199 K CA 1.847 57.976 56.287 -0.263 0.000 0.942 199 K CB -0.141 32.186 32.500 -0.289 0.000 0.739 199 K HN 0.599 nan 8.250 nan 0.000 0.457 200 T N -2.305 112.277 114.554 0.046 0.000 3.051 200 T HA -0.038 4.302 4.350 -0.018 0.000 0.269 200 T C 0.786 175.541 174.700 0.093 0.000 1.127 200 T CA 0.470 62.659 62.100 0.149 0.000 1.107 200 T CB 0.022 69.066 68.868 0.294 0.000 0.898 200 T HN 0.172 nan 8.240 nan 0.000 0.517 201 S N -1.279 114.462 115.700 0.068 0.000 2.536 201 S HA 0.436 4.895 4.470 -0.018 0.000 0.271 201 S C 0.782 175.391 174.600 0.016 0.000 1.134 201 S CA -0.583 57.641 58.200 0.040 0.000 0.897 201 S CB 1.768 64.994 63.200 0.043 0.000 1.094 201 S HN 0.131 nan 8.310 nan 0.000 0.473 202 T N 2.277 116.836 114.554 0.008 0.000 2.867 202 T HA 0.012 4.352 4.350 -0.018 0.000 0.268 202 T C 0.826 175.524 174.700 -0.004 0.000 1.057 202 T CA 1.476 63.575 62.100 -0.002 0.000 1.136 202 T CB -0.230 68.637 68.868 -0.001 0.000 0.874 202 T HN 0.763 nan 8.240 nan 0.000 0.466 203 S N 2.060 117.760 115.700 -0.000 0.000 2.489 203 S HA 0.563 5.022 4.470 -0.018 0.000 0.291 203 S C -2.892 171.703 174.600 -0.008 0.000 1.151 203 S CA -1.696 56.500 58.200 -0.006 0.000 1.082 203 S CB 1.545 64.742 63.200 -0.005 0.000 1.019 203 S HN 0.011 nan 8.310 nan 0.000 0.492 204 P HA 0.243 nan 4.420 nan 0.000 0.269 204 P C -0.661 176.620 177.300 -0.032 0.000 1.215 204 P CA -0.374 62.709 63.100 -0.029 0.000 0.780 204 P CB 0.283 31.957 31.700 -0.044 0.000 0.898 205 I N 1.472 122.018 120.570 -0.040 0.000 2.337 205 I HA 0.123 4.282 4.170 -0.018 0.000 0.291 205 I C 0.135 176.212 176.117 -0.067 0.000 1.046 205 I CA -0.520 60.754 61.300 -0.043 0.000 1.324 205 I CB 0.701 38.680 38.000 -0.036 0.000 1.409 205 I HN -0.031 nan 8.210 nan 0.000 0.494 206 V N 7.409 127.288 119.914 -0.059 0.000 2.370 206 V HA 0.407 4.516 4.120 -0.018 0.000 0.283 206 V C 0.083 176.140 176.094 -0.062 0.000 1.023 206 V CA -0.724 61.533 62.300 -0.072 0.000 0.857 206 V CB 1.284 33.072 31.823 -0.059 0.000 0.985 206 V HN 0.529 nan 8.190 nan 0.000 0.443 207 K N 3.044 123.396 120.400 -0.080 0.000 2.345 207 K HA 0.754 5.064 4.320 -0.018 0.000 0.255 207 K C -0.817 175.763 176.600 -0.032 0.000 0.934 207 K CA -0.350 55.908 56.287 -0.049 0.000 0.801 207 K CB 2.277 34.745 32.500 -0.054 0.000 1.137 207 K HN 0.677 nan 8.250 nan 0.000 0.424 208 S N 1.747 117.458 115.700 0.017 0.000 2.627 208 S HA 0.777 5.237 4.470 -0.018 0.000 0.283 208 S C -1.078 173.615 174.600 0.154 0.000 1.127 208 S CA -0.888 57.328 58.200 0.026 0.000 0.863 208 S CB 1.208 64.394 63.200 -0.023 0.000 1.121 208 S HN 0.517 nan 8.310 nan 0.000 0.479 209 F N -0.615 119.394 119.950 0.098 0.000 2.631 209 F HA 0.689 5.205 4.527 -0.019 0.000 0.308 209 F C -1.217 174.671 175.800 0.148 0.000 1.097 209 F CA -1.003 57.058 58.000 0.101 0.000 0.952 209 F CB 1.133 40.188 39.000 0.093 0.000 1.307 209 F HN 0.302 nan 8.300 nan 0.000 0.450 210 N N 2.512 121.389 118.700 0.295 0.000 2.425 210 N HA 0.265 4.995 4.740 -0.018 0.000 0.268 210 N C 0.727 176.463 175.510 0.377 0.000 0.991 210 N CA -0.589 52.589 53.050 0.214 0.000 0.931 210 N CB 2.186 40.745 38.487 0.119 0.000 1.130 210 N HN 0.862 nan 8.380 nan 0.000 0.493 211 R N 2.634 123.358 120.500 0.372 0.000 2.103 211 R HA -0.153 4.176 4.340 -0.018 0.000 0.242 211 R C 0.958 177.368 176.300 0.182 0.000 1.142 211 R CA 1.552 57.848 56.100 0.327 0.000 0.960 211 R CB 0.169 30.526 30.300 0.094 0.000 0.858 211 R HN 0.539 nan 8.270 nan 0.000 0.439 212 N N 0.928 119.701 118.700 0.122 0.000 2.093 212 N HA -0.147 4.582 4.740 -0.018 0.000 0.191 212 N C 0.600 176.161 175.510 0.084 0.000 1.062 212 N CA 1.314 54.412 53.050 0.079 0.000 0.854 212 N CB -0.413 38.104 38.487 0.049 0.000 1.043 212 N HN 0.377 nan 8.380 nan 0.000 0.438 213 E N 2.219 122.468 120.200 0.082 0.000 2.651 213 E HA 0.058 4.397 4.350 -0.018 0.000 0.236 213 E C 0.373 177.018 176.600 0.075 0.000 1.422 213 E CA -0.134 56.307 56.400 0.067 0.000 1.534 213 E CB -1.178 28.554 29.700 0.053 0.000 1.381 213 E HN 0.218 nan 8.360 nan 0.000 0.435 214 C N 0.000 119.348 119.300 0.081 0.000 2.653 214 C HA 0.000 4.449 4.460 -0.018 0.000 0.325 214 C CA 0.000 59.057 59.018 0.065 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568