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 2qz3_1_A DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFSNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT AGYQSSGSSN VTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.779 174.600 0.299 0.000 1.055 2 S CA 0.000 58.418 58.200 0.363 0.000 1.107 2 S CB 0.000 63.423 63.200 0.371 0.000 0.593 3 T N 2.144 116.695 114.554 -0.004 0.000 2.898 3 T HA 0.531 4.880 4.350 -0.001 0.000 0.301 3 T C -0.141 174.463 174.700 -0.160 0.000 1.049 3 T CA 0.612 62.444 62.100 -0.446 0.000 1.095 3 T CB 0.591 69.181 68.868 -0.463 0.000 0.976 3 T HN 0.676 nan 8.240 nan 0.000 0.539 4 D N -1.205 119.102 120.400 -0.155 0.000 2.525 4 D HA 0.114 4.753 4.640 -0.001 0.000 0.231 4 D C -0.481 175.901 176.300 0.136 0.000 1.216 4 D CA -0.333 53.697 54.000 0.051 0.000 0.813 4 D CB -0.196 40.691 40.800 0.145 0.000 1.108 4 D HN 0.558 nan 8.370 nan 0.000 0.524 5 Y N 0.712 120.965 120.300 -0.078 0.000 2.492 5 Y HA 0.479 5.029 4.550 -0.001 0.000 0.346 5 Y C -1.926 173.997 175.900 0.038 0.000 0.997 5 Y CA -1.741 56.352 58.100 -0.011 0.000 1.025 5 Y CB 1.810 40.267 38.460 -0.005 0.000 1.263 5 Y HN 0.097 nan 8.280 nan 0.000 0.454 6 W N 8.634 129.385 121.300 -0.915 0.000 2.538 6 W HA 0.492 5.151 4.660 -0.002 0.000 0.322 6 W C -1.757 174.091 176.519 -1.118 0.000 1.028 6 W CA -0.825 56.054 57.345 -0.777 0.000 1.228 6 W CB 1.869 31.076 29.460 -0.422 0.000 1.356 6 W HN 0.681 nan 8.180 nan 0.000 0.452 7 Q N 5.181 124.183 119.800 -1.328 0.000 2.307 7 Q HA 0.271 4.610 4.340 -0.001 0.000 0.262 7 Q C -1.577 173.638 176.000 -1.308 0.000 0.961 7 Q CA -0.110 54.995 55.803 -1.163 0.000 0.882 7 Q CB 1.247 29.553 28.738 -0.721 0.000 1.264 7 Q HN 0.458 nan 8.270 nan 0.000 0.446 8 N N 4.593 122.721 118.700 -0.954 0.000 2.653 8 N HA 0.262 5.001 4.740 -0.001 0.000 0.261 8 N C -2.483 172.897 175.510 -0.217 0.000 1.216 8 N CA -0.358 52.271 53.050 -0.702 0.000 0.784 8 N CB 0.393 38.403 38.487 -0.795 0.000 1.327 8 N HN 0.666 nan 8.380 nan 0.000 0.539 9 W N 3.116 124.259 121.300 -0.261 0.000 2.785 9 W HA 0.643 5.302 4.660 -0.003 0.000 0.333 9 W C -1.063 175.449 176.519 -0.013 0.000 1.062 9 W CA -0.453 56.821 57.345 -0.118 0.000 1.233 9 W CB 1.806 31.213 29.460 -0.088 0.000 1.413 9 W HN 0.258 nan 8.180 nan 0.000 0.489 10 T N 3.528 117.491 114.554 -0.985 0.000 2.909 10 T HA 0.161 4.510 4.350 -0.001 0.000 0.299 10 T C 0.316 174.156 174.700 -1.434 0.000 1.073 10 T CA -0.307 61.200 62.100 -0.988 0.000 0.999 10 T CB 1.167 69.799 68.868 -0.393 0.000 1.098 10 T HN 0.546 nan 8.240 nan 0.000 0.477 11 D N 1.724 121.462 120.400 -1.103 0.000 2.363 11 D HA 0.212 4.851 4.640 -0.001 0.000 0.226 11 D C 1.522 177.676 176.300 -0.244 0.000 1.020 11 D CA 0.954 54.643 54.000 -0.519 0.000 0.892 11 D CB -0.417 40.324 40.800 -0.099 0.000 0.900 11 D HN 1.119 nan 8.370 nan 0.000 0.531 12 G N -1.051 107.593 108.800 -0.260 0.000 2.176 12 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.232 12 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.232 12 G C 0.626 175.475 174.900 -0.084 0.000 0.986 12 G CA -0.064 44.947 45.100 -0.147 0.000 0.643 12 G HN 0.791 nan 8.290 nan 0.000 0.522 13 G N 0.144 108.908 108.800 -0.060 0.000 2.378 13 G HA2 0.648 4.607 3.960 -0.001 0.000 0.255 13 G HA3 0.648 4.607 3.960 -0.001 0.000 0.255 13 G C 1.280 176.159 174.900 -0.035 0.000 1.270 13 G CA 1.439 46.527 45.100 -0.020 0.000 0.876 13 G HN 1.845 nan 8.290 nan 0.000 0.521 14 G N 1.116 109.897 108.800 -0.031 0.000 2.564 14 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.273 14 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.273 14 G C -0.029 174.838 174.900 -0.054 0.000 1.242 14 G CA 0.325 45.403 45.100 -0.035 0.000 0.951 14 G HN 1.081 nan 8.290 nan 0.000 0.564 15 I N -0.018 120.518 120.570 -0.057 0.000 2.436 15 I HA 0.512 4.682 4.170 -0.001 0.000 0.289 15 I C -0.257 175.803 176.117 -0.094 0.000 1.010 15 I CA -0.862 60.399 61.300 -0.064 0.000 1.098 15 I CB 2.122 40.095 38.000 -0.045 0.000 1.266 15 I HN 0.333 nan 8.210 nan 0.000 0.434 16 V N 5.495 125.334 119.914 -0.124 0.000 2.340 16 V HA 0.296 4.416 4.120 -0.001 0.000 0.277 16 V C -0.441 175.620 176.094 -0.055 0.000 1.017 16 V CA -0.712 61.483 62.300 -0.174 0.000 0.820 16 V CB 1.200 32.819 31.823 -0.340 0.000 1.028 16 V HN 0.608 nan 8.190 nan 0.000 0.436 17 N N 4.296 123.006 118.700 0.016 0.000 2.645 17 N HA 0.516 5.256 4.740 -0.001 0.000 0.233 17 N C 0.067 175.656 175.510 0.131 0.000 1.058 17 N CA 0.050 53.135 53.050 0.059 0.000 0.942 17 N CB 1.746 40.261 38.487 0.047 0.000 1.210 17 N HN 0.782 nan 8.380 nan 0.000 0.512 18 A N 1.654 124.572 122.820 0.164 0.000 2.290 18 A HA 0.573 4.892 4.320 -0.001 0.000 0.310 18 A C -0.105 177.674 177.584 0.325 0.000 1.202 18 A CA -0.546 51.677 52.037 0.310 0.000 0.837 18 A CB 0.796 19.999 19.000 0.337 0.000 1.139 18 A HN 0.292 nan 8.150 nan 0.000 0.509 19 V N 3.565 123.652 119.914 0.288 0.000 2.378 19 V HA 0.202 4.322 4.120 -0.001 0.000 0.288 19 V C 0.013 175.978 176.094 -0.216 0.000 1.016 19 V CA -0.858 61.483 62.300 0.068 0.000 0.840 19 V CB 1.418 33.272 31.823 0.051 0.000 0.994 19 V HN 0.907 nan 8.190 nan 0.000 0.431 20 N N 4.462 122.798 118.700 -0.606 0.000 2.448 20 N HA 0.250 4.989 4.740 -0.001 0.000 0.250 20 N C 0.389 175.584 175.510 -0.524 0.000 1.136 20 N CA 0.298 52.644 53.050 -1.172 0.000 0.953 20 N CB 1.118 38.650 38.487 -1.592 0.000 1.251 20 N HN 0.782 nan 8.380 nan 0.000 0.502 21 G N 1.352 109.955 108.800 -0.329 0.000 2.535 21 G HA2 0.165 4.125 3.960 -0.001 0.000 0.282 21 G HA3 0.165 4.125 3.960 -0.001 0.000 0.282 21 G C -0.360 174.457 174.900 -0.138 0.000 1.350 21 G CA -0.571 44.436 45.100 -0.156 0.000 1.039 21 G HN 0.537 nan 8.290 nan 0.000 0.509 22 S N -1.014 114.640 115.700 -0.077 0.000 2.564 22 S HA 0.464 4.933 4.470 -0.001 0.000 0.278 22 S C 1.363 175.943 174.600 -0.034 0.000 1.333 22 S CA 0.961 59.127 58.200 -0.058 0.000 1.048 22 S CB -0.221 62.956 63.200 -0.039 0.000 0.900 22 S HN 2.108 nan 8.310 nan 0.000 0.505 23 G N 4.170 112.953 108.800 -0.029 0.000 2.622 23 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.307 23 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.307 23 G C 0.861 175.774 174.900 0.023 0.000 1.226 23 G CA 0.361 45.462 45.100 0.001 0.000 0.997 23 G HN 1.644 nan 8.290 nan 0.000 0.551 24 G N 0.832 109.679 108.800 0.078 0.000 3.088 24 G HA2 0.277 4.237 3.960 -0.001 0.000 0.212 24 G HA3 0.277 4.237 3.960 -0.001 0.000 0.212 24 G C 0.570 175.590 174.900 0.199 0.000 1.173 24 G CA 0.851 46.035 45.100 0.140 0.000 0.779 24 G HN 0.780 nan 8.290 nan 0.000 0.540 25 N N 0.153 118.929 118.700 0.127 0.000 2.479 25 N HA 0.406 5.145 4.740 -0.001 0.000 0.285 25 N C -1.077 174.524 175.510 0.152 0.000 1.075 25 N CA -0.381 52.736 53.050 0.112 0.000 0.967 25 N CB 1.118 39.632 38.487 0.045 0.000 1.137 25 N HN 0.242 nan 8.380 nan 0.000 0.472 26 Y N -0.430 119.913 120.300 0.071 0.000 2.625 26 Y HA 0.569 5.118 4.550 -0.001 0.000 0.338 26 Y C -1.224 174.765 175.900 0.149 0.000 1.123 26 Y CA -1.111 57.025 58.100 0.060 0.000 1.046 26 Y CB 0.766 39.342 38.460 0.193 0.000 1.299 26 Y HN 0.418 nan 8.280 nan 0.000 0.464 27 S N 0.692 116.572 115.700 0.301 0.000 2.569 27 S HA 0.911 5.380 4.470 -0.001 0.000 0.280 27 S C -1.807 173.042 174.600 0.416 0.000 1.111 27 S CA -0.703 57.646 58.200 0.249 0.000 0.887 27 S CB 1.762 65.046 63.200 0.140 0.000 1.095 27 S HN 1.030 nan 8.310 nan 0.000 0.476 28 V N 1.821 121.990 119.914 0.424 0.000 2.808 28 V HA 0.589 4.709 4.120 -0.001 0.000 0.308 28 V C -1.148 175.227 176.094 0.469 0.000 1.099 28 V CA -0.819 61.760 62.300 0.464 0.000 0.920 28 V CB 1.957 34.097 31.823 0.530 0.000 1.014 28 V HN 0.975 nan 8.190 nan 0.000 0.425 29 N N 3.382 122.274 118.700 0.320 0.000 2.399 29 N HA 0.570 5.310 4.740 -0.001 0.000 0.284 29 N C -1.372 174.242 175.510 0.174 0.000 1.025 29 N CA -0.339 52.801 53.050 0.150 0.000 0.885 29 N CB 2.773 41.273 38.487 0.021 0.000 1.339 29 N HN 0.880 nan 8.380 nan 0.000 0.487 30 W N 1.076 122.294 121.300 -0.137 0.000 2.962 30 W HA 0.709 5.367 4.660 -0.003 0.000 0.341 30 W C -0.851 175.568 176.519 -0.167 0.000 1.155 30 W CA -1.029 56.173 57.345 -0.239 0.000 1.165 30 W CB 1.191 30.353 29.460 -0.497 0.000 1.435 30 W HN 0.278 nan 8.180 nan 0.000 0.546 31 S N 2.456 118.152 115.700 -0.007 0.000 2.614 31 S HA 0.296 4.766 4.470 -0.001 0.000 0.275 31 S C -0.598 174.001 174.600 -0.002 0.000 1.161 31 S CA -0.642 57.519 58.200 -0.064 0.000 0.969 31 S CB 0.212 63.362 63.200 -0.084 0.000 1.059 31 S HN 0.742 nan 8.310 nan 0.000 0.482 32 N N 2.229 120.935 118.700 0.010 0.000 2.705 32 N HA -0.140 4.600 4.740 -0.001 0.000 0.255 32 N C 0.137 175.654 175.510 0.011 0.000 1.008 32 N CA 1.601 54.654 53.050 0.005 0.000 0.742 32 N CB -1.760 36.715 38.487 -0.021 0.000 0.906 32 N HN 0.937 nan 8.380 nan 0.000 0.541 33 T N -3.810 110.786 114.554 0.069 0.000 2.849 33 T HA 0.620 4.969 4.350 -0.001 0.000 0.284 33 T C 1.324 176.041 174.700 0.027 0.000 1.004 33 T CA -0.156 61.983 62.100 0.065 0.000 1.021 33 T CB 1.969 70.930 68.868 0.155 0.000 1.013 33 T HN 0.236 nan 8.240 nan 0.000 0.527 34 G N 0.839 109.687 108.800 0.079 0.000 2.783 34 G HA2 0.275 4.234 3.960 -0.001 0.000 0.182 34 G HA3 0.275 4.234 3.960 -0.001 0.000 0.182 34 G C -0.008 175.121 174.900 0.383 0.000 1.516 34 G CA -0.856 44.352 45.100 0.180 0.000 1.079 34 G HN 0.801 nan 8.290 nan 0.000 0.573 35 N N 0.370 119.340 118.700 0.450 0.000 2.514 35 N HA 0.437 5.176 4.740 -0.001 0.000 0.277 35 N C -1.002 174.712 175.510 0.341 0.000 1.126 35 N CA 0.285 53.604 53.050 0.448 0.000 0.978 35 N CB 1.211 40.006 38.487 0.513 0.000 1.106 35 N HN 0.409 nan 8.380 nan 0.000 0.461 36 F N -1.120 118.924 119.950 0.157 0.000 2.668 36 F HA 0.702 5.227 4.527 -0.004 0.000 0.309 36 F C -1.517 174.329 175.800 0.076 0.000 1.117 36 F CA -1.005 57.030 58.000 0.059 0.000 0.951 36 F CB 0.977 39.892 39.000 -0.143 0.000 1.323 36 F HN 0.048 nan 8.300 nan 0.000 0.451 37 V N 2.637 122.612 119.914 0.101 0.000 2.711 37 V HA 0.684 4.804 4.120 -0.001 0.000 0.304 37 V C -1.270 174.734 176.094 -0.150 0.000 1.097 37 V CA -0.711 61.449 62.300 -0.232 0.000 0.906 37 V CB 1.619 33.145 31.823 -0.496 0.000 1.015 37 V HN 0.869 nan 8.190 nan 0.000 0.427 38 V N 3.073 122.862 119.914 -0.209 0.000 2.638 38 V HA 1.036 5.156 4.120 -0.001 0.000 0.306 38 V C 0.353 176.139 176.094 -0.513 0.000 1.052 38 V CA 0.192 62.267 62.300 -0.375 0.000 0.885 38 V CB 1.766 33.500 31.823 -0.149 0.000 0.999 38 V HN 1.177 nan 8.190 nan 0.000 0.424 39 G N 3.568 111.886 108.800 -0.802 0.000 2.506 39 G HA2 0.557 4.517 3.960 -0.001 0.000 0.292 39 G HA3 0.557 4.517 3.960 -0.001 0.000 0.292 39 G C -1.969 172.609 174.900 -0.538 0.000 1.425 39 G CA -0.771 43.851 45.100 -0.797 0.000 0.788 39 G HN 0.489 nan 8.290 nan 0.000 0.490 40 K N -0.560 119.684 120.400 -0.261 0.000 2.318 40 K HA 0.798 5.117 4.320 -0.001 0.000 0.249 40 K C 0.151 176.677 176.600 -0.123 0.000 0.942 40 K CA -0.178 56.074 56.287 -0.057 0.000 0.808 40 K CB 2.348 34.920 32.500 0.120 0.000 1.189 40 K HN 1.077 nan 8.250 nan 0.000 0.428 41 G N 1.114 109.756 108.800 -0.263 0.000 2.623 41 G HA2 0.199 4.159 3.960 -0.001 0.000 0.085 41 G HA3 0.199 4.159 3.960 -0.001 0.000 0.085 41 G C -1.794 172.726 174.900 -0.633 0.000 1.116 41 G CA -0.651 44.078 45.100 -0.618 0.000 1.200 41 G HN 0.475 nan 8.290 nan 0.000 0.556 42 W N 1.446 122.907 121.300 0.269 0.000 2.883 42 W HA 0.410 5.069 4.660 -0.002 0.000 0.335 42 W C 1.288 177.873 176.519 0.110 0.000 1.083 42 W CA 0.126 57.591 57.345 0.201 0.000 1.233 42 W CB 1.746 31.286 29.460 0.134 0.000 1.412 42 W HN 0.792 nan 8.180 nan 0.000 0.490 43 T N -1.718 112.947 114.554 0.185 0.000 2.833 43 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 43 T C 0.680 175.402 174.700 0.035 0.000 1.054 43 T CA 1.271 63.299 62.100 -0.119 0.000 1.135 43 T CB -0.172 68.656 68.868 -0.067 0.000 0.869 43 T HN 0.219 nan 8.240 nan 0.000 0.466 44 T N 1.900 116.550 114.554 0.160 0.000 2.833 44 T HA 0.628 4.977 4.350 -0.001 0.000 0.297 44 T C 0.471 175.281 174.700 0.182 0.000 1.015 44 T CA -0.669 61.526 62.100 0.159 0.000 0.963 44 T CB 1.344 70.279 68.868 0.111 0.000 0.955 44 T HN 0.465 nan 8.240 nan 0.000 0.449 45 G N 1.560 110.520 108.800 0.265 0.000 2.636 45 G HA2 0.470 4.429 3.960 -0.001 0.000 0.246 45 G HA3 0.470 4.429 3.960 -0.001 0.000 0.246 45 G C -0.396 174.406 174.900 -0.164 0.000 1.216 45 G CA -0.367 44.890 45.100 0.262 0.000 0.854 45 G HN 0.696 nan 8.290 nan 0.000 0.572 46 S N 0.387 115.829 115.700 -0.430 0.000 2.548 46 S HA 0.605 5.075 4.470 -0.001 0.000 0.276 46 S C -1.893 172.227 174.600 -0.801 0.000 1.129 46 S CA -1.272 56.428 58.200 -0.834 0.000 0.931 46 S CB 2.502 65.457 63.200 -0.409 0.000 1.068 46 S HN 0.319 nan 8.310 nan 0.000 0.480 47 P HA 0.103 nan 4.420 nan 0.000 0.237 47 P C 0.441 177.286 177.300 -0.759 0.000 1.178 47 P CA 0.625 63.209 63.100 -0.861 0.000 0.766 47 P CB -0.152 30.955 31.700 -0.989 0.000 0.876 48 F N -0.586 119.207 119.950 -0.262 0.000 2.695 48 F HA 0.293 4.819 4.527 -0.001 0.000 0.303 48 F C 1.512 177.218 175.800 -0.158 0.000 1.091 48 F CA -0.785 57.097 58.000 -0.196 0.000 1.300 48 F CB -0.402 38.478 39.000 -0.199 0.000 1.071 48 F HN -0.244 nan 8.300 nan 0.000 0.578 49 R N 0.689 121.163 120.500 -0.044 0.000 2.491 49 R HA 0.243 4.582 4.340 -0.001 0.000 0.283 49 R C -0.488 175.775 176.300 -0.061 0.000 1.072 49 R CA 0.299 56.316 56.100 -0.138 0.000 1.048 49 R CB 0.469 30.571 30.300 -0.329 0.000 0.983 49 R HN -0.065 nan 8.270 nan 0.000 0.450 50 T N 5.910 120.409 114.554 -0.091 0.000 2.770 50 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 50 T C -0.294 174.363 174.700 -0.073 0.000 0.997 50 T CA -0.429 61.648 62.100 -0.039 0.000 0.949 50 T CB 0.428 69.286 68.868 -0.017 0.000 0.941 50 T HN 0.374 nan 8.240 nan 0.000 0.457 51 I N 4.635 125.193 120.570 -0.020 0.000 2.353 51 I HA 0.301 4.471 4.170 -0.001 0.000 0.293 51 I C 0.473 176.573 176.117 -0.028 0.000 0.992 51 I CA -0.399 60.929 61.300 0.046 0.000 1.268 51 I CB 0.866 38.955 38.000 0.148 0.000 1.387 51 I HN 0.480 nan 8.210 nan 0.000 0.478 52 N N 6.419 124.968 118.700 -0.252 0.000 2.361 52 N HA 0.575 5.315 4.740 -0.001 0.000 0.302 52 N C -1.190 173.834 175.510 -0.811 0.000 1.074 52 N CA -0.532 52.072 53.050 -0.743 0.000 0.850 52 N CB 2.435 40.017 38.487 -1.508 0.000 1.228 52 N HN 0.587 nan 8.380 nan 0.000 0.491 53 Y N -1.257 118.578 120.300 -0.774 0.000 2.689 53 Y HA 0.486 5.034 4.550 -0.003 0.000 0.333 53 Y C -1.744 174.120 175.900 -0.061 0.000 1.208 53 Y CA -1.224 56.647 58.100 -0.381 0.000 1.055 53 Y CB 1.410 39.819 38.460 -0.085 0.000 1.304 53 Y HN 0.510 nan 8.280 nan 0.000 0.455 54 N N 0.978 119.862 118.700 0.307 0.000 2.500 54 N HA 0.654 5.393 4.740 -0.001 0.000 0.291 54 N C -1.754 173.944 175.510 0.314 0.000 1.092 54 N CA -0.525 52.667 53.050 0.237 0.000 0.890 54 N CB 1.706 40.388 38.487 0.324 0.000 1.466 54 N HN 1.054 nan 8.380 nan 0.000 0.507 55 A N 2.661 125.674 122.820 0.321 0.000 2.650 55 A HA 0.402 4.721 4.320 -0.001 0.000 0.320 55 A C 1.317 179.032 177.584 0.218 0.000 1.466 55 A CA -0.238 51.964 52.037 0.275 0.000 1.099 55 A CB -0.190 18.983 19.000 0.289 0.000 1.136 55 A HN 0.883 nan 8.150 nan 0.000 0.532 56 G N 1.243 110.145 108.800 0.170 0.000 2.432 56 G HA2 0.148 4.107 3.960 -0.001 0.000 0.219 56 G HA3 0.148 4.107 3.960 -0.001 0.000 0.219 56 G C 0.465 175.451 174.900 0.143 0.000 1.135 56 G CA 1.124 46.304 45.100 0.133 0.000 0.767 56 G HN 0.633 nan 8.290 nan 0.000 0.550 57 V N -0.098 119.923 119.914 0.179 0.000 2.531 57 V HA 0.499 4.618 4.120 -0.001 0.000 0.301 57 V C -1.312 174.994 176.094 0.354 0.000 1.034 57 V CA -0.995 61.420 62.300 0.192 0.000 0.865 57 V CB 2.098 33.997 31.823 0.126 0.000 0.995 57 V HN 0.353 nan 8.190 nan 0.000 0.424 58 W N 5.945 127.305 121.300 0.100 0.000 2.591 58 W HA 0.706 5.366 4.660 -0.001 0.000 0.311 58 W C -0.808 175.773 176.519 0.103 0.000 1.003 58 W CA -0.702 56.727 57.345 0.139 0.000 1.332 58 W CB 1.825 31.371 29.460 0.144 0.000 1.272 58 W HN 0.631 nan 8.180 nan 0.000 0.412 59 A N 8.018 130.520 122.820 -0.531 0.000 3.370 59 A HA 0.373 4.692 4.320 -0.001 0.000 0.295 59 A C -2.731 174.491 177.584 -0.604 0.000 1.030 59 A CA -0.977 50.768 52.037 -0.486 0.000 0.883 59 A CB 0.404 19.245 19.000 -0.265 0.000 1.191 59 A HN 0.274 nan 8.150 nan 0.000 0.507 60 P HA 0.282 nan 4.420 nan 0.000 0.274 60 P C -0.496 176.672 177.300 -0.220 0.000 1.237 60 P CA 0.016 62.910 63.100 -0.344 0.000 0.793 60 P CB 1.303 32.865 31.700 -0.230 0.000 0.977 61 N N -0.583 118.047 118.700 -0.116 0.000 3.184 61 N HA 0.542 5.281 4.740 -0.001 0.000 0.353 61 N C 0.680 176.271 175.510 0.136 0.000 1.441 61 N CA 0.043 53.092 53.050 -0.001 0.000 0.723 61 N CB -0.322 38.131 38.487 -0.057 0.000 1.547 61 N HN 0.622 nan 8.380 nan 0.000 0.624 62 G N -0.188 108.692 108.800 0.133 0.000 2.582 62 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.288 62 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.288 62 G C -0.920 174.217 174.900 0.395 0.000 1.247 62 G CA 0.164 45.449 45.100 0.309 0.000 0.972 62 G HN 0.900 nan 8.290 nan 0.000 0.557 63 N N 2.345 121.252 118.700 0.344 0.000 2.521 63 N HA 0.495 5.235 4.740 -0.001 0.000 0.236 63 N C 0.093 175.549 175.510 -0.090 0.000 1.067 63 N CA 0.675 53.842 53.050 0.195 0.000 0.939 63 N CB 1.077 39.667 38.487 0.171 0.000 1.201 63 N HN 1.060 nan 8.380 nan 0.000 0.511 64 G N 1.845 110.638 108.800 -0.011 0.000 2.732 64 G HA2 0.519 4.478 3.960 -0.001 0.000 0.295 64 G HA3 0.519 4.478 3.960 -0.001 0.000 0.295 64 G C -1.637 173.515 174.900 0.419 0.000 1.456 64 G CA -0.328 44.822 45.100 0.084 0.000 1.050 64 G HN 0.238 nan 8.290 nan 0.000 0.525 65 Y N 1.073 121.706 120.300 0.554 0.000 2.425 65 Y HA 0.589 5.135 4.550 -0.007 0.000 0.344 65 Y C -0.329 175.759 175.900 0.313 0.000 0.969 65 Y CA -1.857 56.566 58.100 0.538 0.000 1.052 65 Y CB 2.375 41.071 38.460 0.393 0.000 1.215 65 Y HN 0.460 nan 8.280 nan 0.000 0.451 66 L N 2.989 124.244 121.223 0.054 0.000 2.264 66 L HA 0.715 5.055 4.340 -0.001 0.000 0.287 66 L C -0.327 176.476 176.870 -0.113 0.000 1.039 66 L CA 0.250 54.794 54.840 -0.494 0.000 0.829 66 L CB 0.553 41.810 42.059 -1.337 0.000 1.211 66 L HN 0.739 nan 8.230 nan 0.000 0.427 67 T N 4.766 119.305 114.554 -0.024 0.000 3.041 67 T HA 0.372 4.722 4.350 -0.001 0.000 0.321 67 T C -1.129 173.600 174.700 0.049 0.000 1.184 67 T CA -0.582 61.587 62.100 0.116 0.000 1.050 67 T CB 0.832 69.918 68.868 0.362 0.000 1.159 67 T HN 0.539 nan 8.240 nan 0.000 0.469 68 L N 5.110 126.352 121.223 0.031 0.000 2.490 68 L HA 0.533 4.872 4.340 -0.001 0.000 0.274 68 L C -1.156 175.714 176.870 -0.000 0.000 1.201 68 L CA 0.393 55.235 54.840 0.004 0.000 0.869 68 L CB 0.085 42.108 42.059 -0.060 0.000 1.123 68 L HN 0.739 nan 8.230 nan 0.000 0.484 69 Y N 4.144 124.287 120.300 -0.261 0.000 2.441 69 Y HA 0.698 5.247 4.550 -0.001 0.000 0.334 69 Y C -0.252 175.235 175.900 -0.688 0.000 1.061 69 Y CA -0.056 57.704 58.100 -0.568 0.000 1.032 69 Y CB 1.688 39.911 38.460 -0.395 0.000 1.266 69 Y HN 0.750 nan 8.280 nan 0.000 0.441 70 G N 2.681 110.271 108.800 -2.016 0.000 2.550 70 G HA2 0.464 4.424 3.960 -0.001 0.000 0.293 70 G HA3 0.464 4.424 3.960 -0.001 0.000 0.293 70 G C -2.522 171.137 174.900 -2.069 0.000 1.402 70 G CA -0.875 43.190 45.100 -1.726 0.000 0.784 70 G HN 0.542 nan 8.290 nan 0.000 0.482 71 W N -0.174 120.415 121.300 -1.184 0.000 2.950 71 W HA 0.679 5.339 4.660 0.000 0.000 0.340 71 W C 0.289 176.480 176.519 -0.546 0.000 1.139 71 W CA -0.402 56.416 57.345 -0.878 0.000 1.188 71 W CB 2.521 31.437 29.460 -0.906 0.000 1.426 71 W HN 0.739 nan 8.180 nan 0.000 0.531 72 T N -0.909 113.481 114.554 -0.273 0.000 2.930 72 T HA 0.808 5.158 4.350 -0.001 0.000 0.290 72 T C -0.531 174.018 174.700 -0.252 0.000 1.052 72 T CA -1.134 60.727 62.100 -0.399 0.000 1.017 72 T CB 2.078 70.554 68.868 -0.654 0.000 1.137 72 T HN 0.447 nan 8.240 nan 0.000 0.511 73 R N 0.112 120.468 120.500 -0.239 0.000 2.873 73 R HA 0.678 5.017 4.340 -0.001 0.000 0.264 73 R C -0.461 175.748 176.300 -0.151 0.000 1.026 73 R CA -0.944 55.052 56.100 -0.174 0.000 1.002 73 R CB 1.756 31.966 30.300 -0.151 0.000 1.174 73 R HN 0.911 nan 8.270 nan 0.000 0.488 74 S N 0.299 115.934 115.700 -0.109 0.000 3.791 74 S HA -0.081 4.388 4.470 -0.001 0.000 0.393 74 S C -2.308 172.243 174.600 -0.082 0.000 0.936 74 S CA 0.092 58.245 58.200 -0.078 0.000 1.234 74 S CB -1.484 61.683 63.200 -0.056 0.000 0.891 74 S HN 0.519 nan 8.310 nan 0.000 0.519 75 P HA 0.552 nan 4.420 nan 0.000 0.280 75 P C -0.106 177.118 177.300 -0.126 0.000 1.272 75 P CA -1.019 62.029 63.100 -0.087 0.000 0.819 75 P CB 0.589 32.251 31.700 -0.063 0.000 1.122 76 L N 1.412 122.579 121.223 -0.093 0.000 2.530 76 L HA 0.249 4.588 4.340 -0.001 0.000 0.273 76 L C -0.570 176.246 176.870 -0.091 0.000 1.141 76 L CA 0.593 55.385 54.840 -0.080 0.000 0.905 76 L CB -1.431 40.604 42.059 -0.040 0.000 1.202 76 L HN 0.169 nan 8.230 nan 0.000 0.473 77 I N 4.575 125.029 120.570 -0.193 0.000 2.569 77 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 77 I C -0.485 175.240 176.117 -0.653 0.000 1.088 77 I CA -0.585 60.462 61.300 -0.422 0.000 1.047 77 I CB 2.100 39.709 38.000 -0.652 0.000 1.237 77 I HN 0.517 nan 8.210 nan 0.000 0.421 78 E N 6.082 125.703 120.200 -0.965 0.000 2.156 78 E HA 0.407 4.757 4.350 -0.001 0.000 0.279 78 E C -1.778 174.120 176.600 -1.170 0.000 0.965 78 E CA -0.561 54.818 56.400 -1.701 0.000 0.789 78 E CB 1.248 29.819 29.700 -1.881 0.000 1.098 78 E HN 0.479 nan 8.360 nan 0.000 0.397 79 Y N 2.136 121.684 120.300 -1.253 0.000 2.570 79 Y HA 0.635 5.184 4.550 -0.002 0.000 0.345 79 Y C -1.774 173.590 175.900 -0.894 0.000 1.014 79 Y CA -1.213 56.400 58.100 -0.813 0.000 1.063 79 Y CB 0.943 39.219 38.460 -0.306 0.000 1.272 79 Y HN 0.309 nan 8.280 nan 0.000 0.477 80 Y N 0.640 120.836 120.300 -0.173 0.000 2.457 80 Y HA 0.630 5.181 4.550 0.001 0.000 0.343 80 Y C -1.163 174.891 175.900 0.256 0.000 0.994 80 Y CA -1.446 56.607 58.100 -0.079 0.000 1.031 80 Y CB 2.589 40.820 38.460 -0.381 0.000 1.246 80 Y HN 0.570 nan 8.280 nan 0.000 0.449 81 V N 4.204 124.308 119.914 0.317 0.000 2.325 81 V HA 0.313 4.432 4.120 -0.001 0.000 0.280 81 V C -0.690 175.564 176.094 0.266 0.000 1.016 81 V CA -0.844 61.561 62.300 0.176 0.000 0.818 81 V CB 1.117 32.800 31.823 -0.233 0.000 1.019 81 V HN 0.560 nan 8.190 nan 0.000 0.434 82 V N 4.191 124.353 119.914 0.413 0.000 2.408 82 V HA 0.255 4.375 4.120 -0.001 0.000 0.267 82 V C 0.785 177.180 176.094 0.502 0.000 1.047 82 V CA -0.008 62.543 62.300 0.418 0.000 0.937 82 V CB 1.260 33.302 31.823 0.365 0.000 0.999 82 V HN 0.777 nan 8.190 nan 0.000 0.472 83 D N 1.893 122.515 120.400 0.370 0.000 2.240 83 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 83 D C 0.942 177.377 176.300 0.226 0.000 0.963 83 D CA 0.903 55.102 54.000 0.331 0.000 0.863 83 D CB 0.775 41.734 40.800 0.264 0.000 0.973 83 D HN 0.555 nan 8.370 nan 0.000 0.501 84 S N -1.760 114.045 115.700 0.176 0.000 2.638 84 S HA 0.645 5.115 4.470 -0.001 0.000 0.274 84 S C -1.931 172.997 174.600 0.547 0.000 1.157 84 S CA -0.890 57.346 58.200 0.060 0.000 0.826 84 S CB 0.815 63.887 63.200 -0.213 0.000 1.139 84 S HN 0.201 nan 8.310 nan 0.000 0.474 85 W N -0.199 121.464 121.300 0.605 0.000 2.874 85 W HA 0.803 5.454 4.660 -0.015 0.000 0.403 85 W C 0.079 176.944 176.519 0.577 0.000 1.144 85 W CA -0.366 57.410 57.345 0.719 0.000 1.175 85 W CB -0.043 29.751 29.460 0.556 0.000 1.483 85 W HN 0.819 nan 8.180 nan 0.000 0.591 86 G N 0.086 109.282 108.800 0.661 0.000 3.387 86 G HA2 0.311 4.270 3.960 -0.001 0.000 0.195 86 G HA3 0.311 4.270 3.960 -0.001 0.000 0.195 86 G C 0.515 175.572 174.900 0.261 0.000 1.853 86 G CA 0.517 45.790 45.100 0.289 0.000 0.879 86 G HN 0.550 nan 8.290 nan 0.000 0.651 87 T N -0.067 114.521 114.554 0.055 0.000 2.812 87 T HA 0.072 4.421 4.350 -0.001 0.000 0.264 87 T C 0.008 174.521 174.700 -0.310 0.000 1.042 87 T CA 1.118 63.041 62.100 -0.294 0.000 1.140 87 T CB -0.265 68.133 68.868 -0.783 0.000 0.870 87 T HN 0.251 nan 8.240 nan 0.000 0.445 88 Y N 0.916 121.413 120.300 0.329 0.000 2.328 88 Y HA 0.504 5.072 4.550 0.030 0.000 0.336 88 Y C 0.296 176.232 175.900 0.061 0.000 0.960 88 Y CA -1.443 56.769 58.100 0.187 0.000 1.134 88 Y CB 1.057 39.594 38.460 0.128 0.000 1.166 88 Y HN -0.144 nan 8.280 nan 0.000 0.464 89 R N 5.628 126.034 120.500 -0.158 0.000 2.298 89 R HA 0.321 4.660 4.340 -0.001 0.000 0.310 89 R C -2.643 173.311 176.300 -0.576 0.000 1.068 89 R CA -1.645 53.913 56.100 -0.902 0.000 0.957 89 R CB 0.585 30.267 30.300 -1.029 0.000 1.003 89 R HN 0.362 nan 8.270 nan 0.000 0.454 90 P HA 0.149 nan 4.420 nan 0.000 0.276 90 P C -1.136 175.603 177.300 -0.936 0.000 1.230 90 P CA -0.111 62.501 63.100 -0.815 0.000 0.776 90 P CB 1.594 32.534 31.700 -1.266 0.000 0.888 91 T N 0.694 114.634 114.554 -1.024 0.000 2.841 91 T HA 0.782 5.131 4.350 -0.001 0.000 0.296 91 T C 0.036 174.009 174.700 -1.210 0.000 1.166 91 T CA -0.437 60.819 62.100 -1.407 0.000 1.007 91 T CB 2.146 70.467 68.868 -0.912 0.000 1.253 91 T HN 0.607 nan 8.240 nan 0.000 0.511 92 G N 0.089 108.182 108.800 -1.178 0.000 2.791 92 G HA2 0.490 4.449 3.960 -0.001 0.000 0.158 92 G HA3 0.490 4.449 3.960 -0.001 0.000 0.158 92 G C -1.150 173.667 174.900 -0.138 0.000 1.193 92 G CA -0.484 44.324 45.100 -0.486 0.000 1.032 92 G HN 0.694 nan 8.290 nan 0.000 0.557 93 T N 1.315 115.896 114.554 0.045 0.000 2.737 93 T HA 0.337 4.686 4.350 -0.001 0.000 0.296 93 T C -0.676 174.183 174.700 0.266 0.000 0.922 93 T CA 0.133 62.309 62.100 0.127 0.000 1.079 93 T CB 0.395 69.300 68.868 0.061 0.000 0.892 93 T HN 0.375 nan 8.240 nan 0.000 0.514 94 Y N 4.431 124.850 120.300 0.199 0.000 2.465 94 Y HA 0.147 4.696 4.550 -0.000 0.000 0.331 94 Y C 1.105 176.970 175.900 -0.059 0.000 1.102 94 Y CA -0.003 58.148 58.100 0.087 0.000 1.358 94 Y CB 0.571 39.082 38.460 0.085 0.000 1.213 94 Y HN 0.438 nan 8.280 nan 0.000 0.525 95 K N 4.196 124.064 120.400 -0.887 0.000 2.262 95 K HA 0.453 4.773 4.320 -0.001 0.000 0.200 95 K C 0.669 176.574 176.600 -1.159 0.000 1.058 95 K CA 0.803 56.601 56.287 -0.814 0.000 0.974 95 K CB 0.365 32.454 32.500 -0.685 0.000 0.910 95 K HN 0.897 nan 8.250 nan 0.000 0.484 96 G N 0.356 108.216 108.800 -1.567 0.000 2.344 96 G HA2 0.195 4.155 3.960 -0.001 0.000 0.282 96 G HA3 0.195 4.155 3.960 -0.001 0.000 0.282 96 G C -1.363 173.270 174.900 -0.445 0.000 1.281 96 G CA -0.147 44.454 45.100 -0.831 0.000 0.877 96 G HN 0.114 nan 8.290 nan 0.000 0.494 97 T N -3.072 111.435 114.554 -0.078 0.000 2.883 97 T HA 0.821 5.170 4.350 -0.001 0.000 0.296 97 T C -1.352 173.395 174.700 0.079 0.000 1.117 97 T CA -0.424 61.704 62.100 0.046 0.000 1.006 97 T CB 1.868 70.809 68.868 0.121 0.000 1.191 97 T HN 1.977 nan 8.240 nan 0.000 0.508 98 V N 0.742 120.720 119.914 0.108 0.000 2.808 98 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 98 V C -1.480 174.676 176.094 0.105 0.000 1.099 98 V CA -0.869 61.455 62.300 0.039 0.000 0.920 98 V CB 2.068 33.826 31.823 -0.109 0.000 1.014 98 V HN 1.020 nan 8.190 nan 0.000 0.425 99 K N 3.585 124.013 120.400 0.047 0.000 2.211 99 K HA 0.746 5.065 4.320 -0.001 0.000 0.275 99 K C -0.757 175.861 176.600 0.030 0.000 1.024 99 K CA -0.128 56.212 56.287 0.088 0.000 0.887 99 K CB 1.684 34.217 32.500 0.054 0.000 1.084 99 K HN 0.651 nan 8.250 nan 0.000 0.463 100 S N 2.363 118.145 115.700 0.136 0.000 2.535 100 S HA 0.130 4.599 4.470 -0.001 0.000 0.272 100 S C -1.349 173.388 174.600 0.228 0.000 1.149 100 S CA -0.699 57.544 58.200 0.072 0.000 0.888 100 S CB 0.752 63.848 63.200 -0.174 0.000 1.110 100 S HN 0.815 nan 8.310 nan 0.000 0.463 101 D N 2.773 123.257 120.400 0.139 0.000 2.708 101 D HA -0.186 4.453 4.640 -0.001 0.000 0.236 101 D C 0.939 177.327 176.300 0.146 0.000 1.146 101 D CA 1.624 55.711 54.000 0.146 0.000 0.662 101 D CB -1.519 39.395 40.800 0.190 0.000 1.059 101 D HN 1.539 nan 8.370 nan 0.000 0.428 102 G N -1.259 107.608 108.800 0.111 0.000 2.184 102 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.264 102 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.264 102 G C 0.526 175.470 174.900 0.073 0.000 0.975 102 G CA 0.611 45.758 45.100 0.080 0.000 0.642 102 G HN 0.968 nan 8.290 nan 0.000 0.536 103 G N -1.351 107.515 108.800 0.110 0.000 2.498 103 G HA2 0.676 4.635 3.960 -0.001 0.000 0.312 103 G HA3 0.676 4.635 3.960 -0.001 0.000 0.312 103 G C -0.624 174.293 174.900 0.028 0.000 1.230 103 G CA 0.267 45.361 45.100 -0.010 0.000 0.968 103 G HN 0.531 nan 8.290 nan 0.000 0.481 104 T N 0.994 115.517 114.554 -0.052 0.000 2.771 104 T HA 0.503 4.853 4.350 -0.001 0.000 0.281 104 T C -1.235 173.456 174.700 -0.015 0.000 0.982 104 T CA 0.113 62.245 62.100 0.054 0.000 0.978 104 T CB 0.608 69.512 68.868 0.060 0.000 0.930 104 T HN 0.309 nan 8.240 nan 0.000 0.447 105 Y N 1.088 121.478 120.300 0.149 0.000 2.429 105 Y HA 0.386 4.937 4.550 0.002 0.000 0.342 105 Y C 0.443 176.411 175.900 0.114 0.000 1.004 105 Y CA -1.334 56.880 58.100 0.190 0.000 1.075 105 Y CB 1.095 39.738 38.460 0.305 0.000 1.214 105 Y HN 0.503 nan 8.280 nan 0.000 0.455 106 D N 2.898 123.420 120.400 0.203 0.000 2.304 106 D HA 0.312 4.952 4.640 -0.001 0.000 0.250 106 D C -0.377 175.793 176.300 -0.216 0.000 1.107 106 D CA 0.070 54.039 54.000 -0.050 0.000 0.885 106 D CB 1.398 42.081 40.800 -0.196 0.000 1.192 106 D HN 0.395 nan 8.370 nan 0.000 0.436 107 I N 2.818 123.159 120.570 -0.382 0.000 2.315 107 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 107 I C -0.616 175.167 176.117 -0.558 0.000 1.006 107 I CA -0.518 60.603 61.300 -0.298 0.000 1.265 107 I CB 0.425 38.280 38.000 -0.243 0.000 1.387 107 I HN 0.168 nan 8.210 nan 0.000 0.475 108 Y N 2.974 123.266 120.300 -0.014 0.000 2.536 108 Y HA 0.570 5.119 4.550 -0.002 0.000 0.347 108 Y C 0.411 176.332 175.900 0.035 0.000 1.000 108 Y CA -1.086 56.984 58.100 -0.049 0.000 1.051 108 Y CB 2.151 40.533 38.460 -0.130 0.000 1.259 108 Y HN 0.499 nan 8.280 nan 0.000 0.468 109 T N -1.446 113.218 114.554 0.182 0.000 2.885 109 T HA 0.841 5.190 4.350 -0.001 0.000 0.285 109 T C -0.348 174.453 174.700 0.168 0.000 1.019 109 T CA -0.675 61.545 62.100 0.199 0.000 1.010 109 T CB 1.710 70.631 68.868 0.088 0.000 1.022 109 T HN 0.744 nan 8.240 nan 0.000 0.466 110 T N -1.114 113.569 114.554 0.214 0.000 2.865 110 T HA 0.735 5.084 4.350 -0.001 0.000 0.294 110 T C -0.804 173.891 174.700 -0.008 0.000 1.119 110 T CA -0.876 61.280 62.100 0.093 0.000 1.007 110 T CB 1.696 70.640 68.868 0.128 0.000 1.225 110 T HN 0.681 nan 8.240 nan 0.000 0.515 111 T N 1.771 116.246 114.554 -0.132 0.000 2.848 111 T HA 0.603 4.952 4.350 -0.001 0.000 0.285 111 T C -0.604 173.769 174.700 -0.544 0.000 0.995 111 T CA -0.917 60.958 62.100 -0.374 0.000 0.970 111 T CB 1.217 69.822 68.868 -0.438 0.000 0.976 111 T HN 0.451 nan 8.240 nan 0.000 0.441 112 R N 2.277 122.303 120.500 -0.789 0.000 2.346 112 R HA 0.462 4.802 4.340 -0.001 0.000 0.311 112 R C -1.244 174.539 176.300 -0.861 0.000 0.983 112 R CA -0.504 55.116 56.100 -0.801 0.000 0.880 112 R CB 1.327 30.954 30.300 -1.122 0.000 1.100 112 R HN 0.654 nan 8.270 nan 0.000 0.453 113 Y N 1.231 121.376 120.300 -0.258 0.000 2.429 113 Y HA 0.189 4.738 4.550 -0.001 0.000 0.342 113 Y C 0.675 176.525 175.900 -0.084 0.000 1.004 113 Y CA -0.837 57.172 58.100 -0.151 0.000 1.075 113 Y CB 1.409 39.812 38.460 -0.095 0.000 1.214 113 Y HN 0.606 nan 8.280 nan 0.000 0.455 114 N N 0.572 119.352 118.700 0.134 0.000 2.714 114 N HA -0.198 4.541 4.740 -0.001 0.000 0.252 114 N C -1.004 174.569 175.510 0.105 0.000 1.014 114 N CA 0.951 54.065 53.050 0.106 0.000 0.735 114 N CB -0.867 37.674 38.487 0.091 0.000 0.924 114 N HN 0.684 nan 8.380 nan 0.000 0.540 115 A N -0.421 122.477 122.820 0.130 0.000 2.413 115 A HA 0.822 5.141 4.320 -0.001 0.000 0.307 115 A C -2.584 175.162 177.584 0.270 0.000 1.087 115 A CA -1.534 50.616 52.037 0.189 0.000 0.750 115 A CB 1.828 20.912 19.000 0.140 0.000 1.296 115 A HN -0.086 nan 8.150 nan 0.000 0.423 116 P HA 0.339 nan 4.420 nan 0.000 0.271 116 P C -0.162 177.132 177.300 -0.011 0.000 1.218 116 P CA 0.166 63.327 63.100 0.101 0.000 0.780 116 P CB 1.136 32.917 31.700 0.136 0.000 0.901 117 S N 1.064 116.595 115.700 -0.283 0.000 2.752 117 S HA 0.372 4.842 4.470 -0.001 0.000 0.284 117 S C 1.041 175.105 174.600 -0.894 0.000 1.189 117 S CA -0.773 56.964 58.200 -0.772 0.000 0.835 117 S CB 0.137 62.815 63.200 -0.870 0.000 1.192 117 S HN 0.377 nan 8.310 nan 0.000 0.506 118 I N -1.917 117.791 120.570 -1.437 0.000 2.916 118 I HA 0.119 4.288 4.170 -0.001 0.000 0.267 118 I C 0.671 176.437 176.117 -0.585 0.000 1.263 118 I CA 1.283 62.000 61.300 -0.971 0.000 1.471 118 I CB -0.486 36.822 38.000 -1.153 0.000 1.089 118 I HN 0.388 nan 8.210 nan 0.000 0.468 119 D N 1.216 121.293 120.400 -0.539 0.000 2.360 119 D HA 0.362 5.001 4.640 -0.001 0.000 0.210 119 D C 0.893 177.076 176.300 -0.194 0.000 1.047 119 D CA 0.941 54.756 54.000 -0.308 0.000 0.854 119 D CB 1.053 41.699 40.800 -0.257 0.000 0.936 119 D HN 0.599 nan 8.370 nan 0.000 0.514 120 G N -0.278 108.405 108.800 -0.195 0.000 2.356 120 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.300 120 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.300 120 G C -0.491 174.379 174.900 -0.049 0.000 1.331 120 G CA -0.556 44.487 45.100 -0.095 0.000 0.905 120 G HN -0.189 nan 8.290 nan 0.000 0.587 121 D N -0.178 120.227 120.400 0.008 0.000 2.194 121 D HA 0.034 4.673 4.640 -0.001 0.000 0.204 121 D C 1.046 177.397 176.300 0.084 0.000 0.964 121 D CA 0.970 55.007 54.000 0.061 0.000 0.846 121 D CB 0.309 41.152 40.800 0.072 0.000 0.962 121 D HN 0.270 nan 8.370 nan 0.000 0.490 122 R N 0.548 121.089 120.500 0.069 0.000 2.487 122 R HA 0.285 4.624 4.340 -0.001 0.000 0.288 122 R C -0.617 175.736 176.300 0.089 0.000 1.394 122 R CA -0.146 56.005 56.100 0.086 0.000 1.155 122 R CB 1.551 31.892 30.300 0.069 0.000 1.156 122 R HN 0.029 nan 8.270 nan 0.000 0.553 123 T N -2.071 112.565 114.554 0.137 0.000 2.887 123 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 123 T C -0.119 174.697 174.700 0.193 0.000 1.087 123 T CA -0.732 61.466 62.100 0.163 0.000 1.009 123 T CB 2.340 71.305 68.868 0.163 0.000 1.203 123 T HN 0.058 nan 8.240 nan 0.000 0.518 124 T N 2.051 116.704 114.554 0.164 0.000 2.824 124 T HA 0.766 5.115 4.350 -0.001 0.000 0.282 124 T C -1.304 173.444 174.700 0.081 0.000 0.993 124 T CA -0.561 61.530 62.100 -0.015 0.000 0.967 124 T CB 0.349 69.236 68.868 0.032 0.000 0.960 124 T HN 0.703 nan 8.240 nan 0.000 0.441 125 F N -1.074 118.789 119.950 -0.145 0.000 2.693 125 F HA 0.666 5.192 4.527 -0.002 0.000 0.309 125 F C -0.495 175.181 175.800 -0.207 0.000 1.129 125 F CA -1.214 56.705 58.000 -0.134 0.000 0.948 125 F CB 0.520 39.501 39.000 -0.032 0.000 1.315 125 F HN 0.298 nan 8.300 nan 0.000 0.447 126 T N 1.495 116.022 114.554 -0.045 0.000 2.909 126 T HA 0.426 4.776 4.350 -0.001 0.000 0.289 126 T C -0.702 173.900 174.700 -0.164 0.000 1.005 126 T CA -0.533 61.484 62.100 -0.138 0.000 1.084 126 T CB 1.168 69.966 68.868 -0.117 0.000 0.975 126 T HN 0.598 nan 8.240 nan 0.000 0.509 127 Q N 1.404 121.129 119.800 -0.125 0.000 2.316 127 Q HA 0.414 4.753 4.340 -0.001 0.000 0.264 127 Q C -1.322 174.611 176.000 -0.110 0.000 0.987 127 Q CA -0.845 54.840 55.803 -0.197 0.000 0.852 127 Q CB 1.456 30.182 28.738 -0.019 0.000 1.287 127 Q HN 0.542 nan 8.270 nan 0.000 0.448 128 Y N 0.901 120.927 120.300 -0.458 0.000 2.342 128 Y HA 0.420 4.969 4.550 -0.002 0.000 0.334 128 Y C -0.776 174.746 175.900 -0.629 0.000 1.067 128 Y CA -1.607 56.106 58.100 -0.646 0.000 1.128 128 Y CB 0.807 38.564 38.460 -1.173 0.000 1.200 128 Y HN 0.545 nan 8.280 nan 0.000 0.464 129 W N 0.517 121.697 121.300 -0.200 0.000 2.883 129 W HA 0.654 5.315 4.660 0.002 0.000 0.335 129 W C -0.637 176.036 176.519 0.256 0.000 1.083 129 W CA -0.617 56.784 57.345 0.094 0.000 1.233 129 W CB 1.966 31.491 29.460 0.108 0.000 1.412 129 W HN 0.212 nan 8.180 nan 0.000 0.490 130 S N 1.749 117.892 115.700 0.737 0.000 2.478 130 S HA 0.698 5.168 4.470 -0.001 0.000 0.312 130 S C -0.964 174.003 174.600 0.612 0.000 1.094 130 S CA -0.680 57.906 58.200 0.642 0.000 1.081 130 S CB 1.173 64.683 63.200 0.517 0.000 1.007 130 S HN 0.210 nan 8.310 nan 0.000 0.475 131 V N 4.157 124.408 119.914 0.563 0.000 2.444 131 V HA 0.437 4.556 4.120 -0.001 0.000 0.294 131 V C 0.368 176.719 176.094 0.428 0.000 1.022 131 V CA -0.927 61.651 62.300 0.462 0.000 0.850 131 V CB 1.520 33.493 31.823 0.250 0.000 0.992 131 V HN 0.777 nan 8.190 nan 0.000 0.426 132 R N 2.450 123.194 120.500 0.406 0.000 2.623 132 R HA 0.073 4.413 4.340 -0.001 0.000 0.271 132 R C 1.235 177.665 176.300 0.218 0.000 1.043 132 R CA 0.262 56.357 56.100 -0.007 0.000 1.083 132 R CB 0.528 30.778 30.300 -0.084 0.000 0.974 132 R HN 0.753 nan 8.270 nan 0.000 0.436 133 Q N 0.586 120.444 119.800 0.097 0.000 2.167 133 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 133 Q C 0.226 176.403 176.000 0.295 0.000 0.970 133 Q CA 1.384 57.288 55.803 0.169 0.000 0.855 133 Q CB 0.238 29.032 28.738 0.094 0.000 0.911 133 Q HN 0.668 nan 8.270 nan 0.000 0.438 134 S N -0.718 115.139 115.700 0.262 0.000 2.599 134 S HA 0.439 4.908 4.470 -0.001 0.000 0.287 134 S C -0.939 173.705 174.600 0.074 0.000 1.105 134 S CA -1.154 57.188 58.200 0.236 0.000 0.899 134 S CB 1.998 65.258 63.200 0.100 0.000 1.100 134 S HN -0.042 nan 8.310 nan 0.000 0.482 135 K N 1.126 121.373 120.400 -0.256 0.000 2.447 135 K HA 0.108 4.427 4.320 -0.001 0.000 0.281 135 K C 0.339 176.846 176.600 -0.154 0.000 1.031 135 K CA -0.044 55.957 56.287 -0.476 0.000 1.019 135 K CB 0.371 32.508 32.500 -0.606 0.000 0.918 135 K HN 0.476 nan 8.250 nan 0.000 0.476 136 R N 3.834 124.289 120.500 -0.075 0.000 2.522 136 R HA 0.044 4.383 4.340 -0.001 0.000 0.284 136 R C -2.155 174.148 176.300 0.005 0.000 1.032 136 R CA -1.294 54.806 56.100 0.000 0.000 1.049 136 R CB 0.249 30.595 30.300 0.078 0.000 0.956 136 R HN 0.321 nan 8.270 nan 0.000 0.422 137 P HA -0.027 nan 4.420 nan 0.000 0.265 137 P C -0.874 176.459 177.300 0.056 0.000 1.187 137 P CA 0.245 63.366 63.100 0.034 0.000 0.766 137 P CB 0.811 32.527 31.700 0.028 0.000 0.820 138 T N -1.450 113.157 114.554 0.088 0.000 2.942 138 T HA 0.635 4.984 4.350 -0.001 0.000 0.289 138 T C 0.822 175.586 174.700 0.107 0.000 1.044 138 T CA -0.083 62.088 62.100 0.119 0.000 1.023 138 T CB 1.802 70.789 68.868 0.198 0.000 1.123 138 T HN 0.668 nan 8.240 nan 0.000 0.512 139 G N 0.477 109.343 108.800 0.110 0.000 2.218 139 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 139 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 139 G C 0.150 175.094 174.900 0.073 0.000 0.994 139 G CA 0.085 45.243 45.100 0.098 0.000 0.637 139 G HN 1.023 nan 8.290 nan 0.000 0.505 140 S N 0.391 116.120 115.700 0.048 0.000 2.664 140 S HA 0.656 5.125 4.470 -0.001 0.000 0.304 140 S C -0.086 174.522 174.600 0.013 0.000 1.099 140 S CA -0.757 57.467 58.200 0.039 0.000 1.003 140 S CB 1.137 64.354 63.200 0.027 0.000 1.092 140 S HN 0.342 nan 8.310 nan 0.000 0.525 141 N N 1.723 120.461 118.700 0.063 0.000 2.454 141 N HA 0.443 5.182 4.740 -0.001 0.000 0.260 141 N C -0.488 174.961 175.510 -0.103 0.000 1.218 141 N CA 0.160 53.258 53.050 0.079 0.000 0.904 141 N CB 0.495 39.137 38.487 0.258 0.000 1.065 141 N HN 0.706 nan 8.380 nan 0.000 0.462 142 A N 0.997 123.604 122.820 -0.356 0.000 2.454 142 A HA 0.763 5.083 4.320 -0.001 0.000 0.302 142 A C -0.271 177.079 177.584 -0.391 0.000 1.079 142 A CA -0.724 51.056 52.037 -0.429 0.000 0.731 142 A CB 1.132 19.677 19.000 -0.758 0.000 1.299 142 A HN 0.593 nan 8.150 nan 0.000 0.413 143 T N -0.924 113.541 114.554 -0.148 0.000 2.887 143 T HA 0.741 5.090 4.350 -0.001 0.000 0.288 143 T C -0.646 174.109 174.700 0.092 0.000 1.021 143 T CA -0.389 61.684 62.100 -0.047 0.000 1.000 143 T CB 0.979 69.836 68.868 -0.018 0.000 1.034 143 T HN 0.445 nan 8.240 nan 0.000 0.467 144 I N 2.458 123.106 120.570 0.130 0.000 2.382 144 I HA 0.248 4.418 4.170 -0.001 0.000 0.285 144 I C 0.051 176.247 176.117 0.133 0.000 1.007 144 I CA -0.761 60.641 61.300 0.169 0.000 1.142 144 I CB 1.817 39.916 38.000 0.165 0.000 1.289 144 I HN 0.723 nan 8.210 nan 0.000 0.453 145 T N 6.713 121.347 114.554 0.133 0.000 3.176 145 T HA 0.062 4.411 4.350 -0.001 0.000 0.301 145 T C 0.903 175.681 174.700 0.130 0.000 1.115 145 T CA -0.194 61.957 62.100 0.086 0.000 1.027 145 T CB -0.175 68.709 68.868 0.027 0.000 1.063 145 T HN 0.403 nan 8.240 nan 0.000 0.669 146 F N 3.356 123.277 119.950 -0.050 0.000 2.216 146 F HA -0.152 4.374 4.527 -0.002 0.000 0.300 146 F C 2.459 178.140 175.800 -0.198 0.000 1.085 146 F CA 1.426 59.362 58.000 -0.107 0.000 1.326 146 F CB -0.558 38.352 39.000 -0.151 0.000 1.027 146 F HN 0.552 nan 8.300 nan 0.000 0.497 147 S N -0.176 115.375 115.700 -0.248 0.000 2.387 147 S HA -0.298 4.171 4.470 -0.001 0.000 0.230 147 S C 1.819 176.186 174.600 -0.389 0.000 1.035 147 S CA 1.686 59.670 58.200 -0.359 0.000 1.014 147 S CB -1.374 61.747 63.200 -0.130 0.000 0.836 147 S HN 0.646 nan 8.310 nan 0.000 0.466 148 N N 0.990 119.496 118.700 -0.324 0.000 2.104 148 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 148 N C 1.897 177.041 175.510 -0.610 0.000 1.024 148 N CA 1.553 54.362 53.050 -0.402 0.000 0.853 148 N CB -0.289 37.963 38.487 -0.393 0.000 1.008 148 N HN 0.537 nan 8.380 nan 0.000 0.424 149 H N 0.176 118.853 119.070 -0.654 0.000 2.333 149 H HA -0.008 4.547 4.556 -0.001 0.000 0.302 149 H C 2.361 176.810 175.328 -1.466 0.000 1.075 149 H CA 0.989 56.387 56.048 -1.085 0.000 1.348 149 H CB -0.338 28.756 29.762 -1.113 0.000 1.393 149 H HN 0.053 nan 8.280 nan 0.000 0.509 150 V N 2.190 121.370 119.914 -1.225 0.000 2.282 150 V HA -0.283 3.836 4.120 -0.001 0.000 0.249 150 V C 2.153 177.983 176.094 -0.440 0.000 1.057 150 V CA 1.906 63.695 62.300 -0.852 0.000 1.032 150 V CB -0.430 30.878 31.823 -0.859 0.000 0.645 150 V HN 0.439 nan 8.190 nan 0.000 0.447 151 N N 0.490 118.946 118.700 -0.406 0.000 2.084 151 N HA -0.105 4.634 4.740 -0.001 0.000 0.190 151 N C 1.906 177.308 175.510 -0.181 0.000 1.030 151 N CA 1.743 54.650 53.050 -0.240 0.000 0.849 151 N CB -0.640 37.722 38.487 -0.208 0.000 1.012 151 N HN 0.496 nan 8.380 nan 0.000 0.423 152 A N 0.773 123.455 122.820 -0.230 0.000 1.902 152 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 152 A C 1.906 179.567 177.584 0.127 0.000 1.181 152 A CA 1.101 53.088 52.037 -0.084 0.000 0.623 152 A CB -0.882 18.040 19.000 -0.129 0.000 0.818 152 A HN 0.320 nan 8.150 nan 0.000 0.443 153 W N 0.277 121.524 121.300 -0.090 0.000 2.355 153 W HA -0.073 4.585 4.660 -0.003 0.000 0.309 153 W C 2.198 178.622 176.519 -0.158 0.000 1.206 153 W CA 1.056 58.312 57.345 -0.149 0.000 1.284 153 W CB -1.010 28.299 29.460 -0.252 0.000 1.145 153 W HN 0.340 nan 8.180 nan 0.000 0.502 154 K N 0.508 120.947 120.400 0.066 0.000 2.074 154 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 154 K C 2.176 178.746 176.600 -0.049 0.000 1.048 154 K CA 2.316 58.596 56.287 -0.011 0.000 0.926 154 K CB -0.553 31.921 32.500 -0.043 0.000 0.713 154 K HN 0.130 nan 8.250 nan 0.000 0.444 155 S N 0.240 115.890 115.700 -0.083 0.000 2.447 155 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 155 S C 1.307 175.713 174.600 -0.324 0.000 1.006 155 S CA 0.815 58.892 58.200 -0.204 0.000 0.957 155 S CB -0.312 62.730 63.200 -0.263 0.000 0.773 155 S HN 0.337 nan 8.310 nan 0.000 0.507 156 H N 0.797 119.825 119.070 -0.070 0.000 2.519 156 H HA 0.341 4.897 4.556 0.000 0.000 0.289 156 H C 1.614 176.875 175.328 -0.111 0.000 1.040 156 H CA 0.219 56.209 56.048 -0.095 0.000 1.165 156 H CB -0.056 29.632 29.762 -0.123 0.000 1.462 156 H HN 0.615 nan 8.280 nan 0.000 0.555 157 G N 1.637 110.418 108.800 -0.032 0.000 2.153 157 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.252 157 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.252 157 G C 0.313 175.162 174.900 -0.084 0.000 0.994 157 G CA 0.109 45.182 45.100 -0.044 0.000 0.698 157 G HN 0.313 nan 8.290 nan 0.000 0.521 158 M N 1.327 120.817 119.600 -0.183 0.000 2.589 158 M HA 0.309 4.789 4.480 -0.001 0.000 0.340 158 M C -0.021 176.152 176.300 -0.211 0.000 1.308 158 M CA -0.224 54.772 55.300 -0.506 0.000 1.332 158 M CB 0.245 32.157 32.600 -1.146 0.000 1.219 158 M HN 0.238 nan 8.290 nan 0.000 0.467 159 N N 2.320 121.052 118.700 0.054 0.000 2.456 159 N HA 0.548 5.287 4.740 -0.001 0.000 0.288 159 N C -0.884 174.775 175.510 0.249 0.000 1.059 159 N CA -0.522 52.606 53.050 0.130 0.000 0.946 159 N CB 1.394 39.920 38.487 0.066 0.000 1.150 159 N HN 0.471 nan 8.380 nan 0.000 0.479 160 L N 0.701 122.025 121.223 0.169 0.000 2.456 160 L HA 0.444 4.784 4.340 -0.001 0.000 0.257 160 L C 1.458 178.255 176.870 -0.122 0.000 1.162 160 L CA -0.651 54.185 54.840 -0.007 0.000 0.808 160 L CB 0.498 42.476 42.059 -0.136 0.000 1.136 160 L HN 0.576 nan 8.230 nan 0.000 0.466 161 G N -0.503 108.131 108.800 -0.278 0.000 2.606 161 G HA2 0.217 4.176 3.960 -0.001 0.000 0.252 161 G HA3 0.217 4.176 3.960 -0.001 0.000 0.252 161 G C 0.790 175.542 174.900 -0.247 0.000 1.206 161 G CA 0.101 45.057 45.100 -0.240 0.000 0.861 161 G HN 0.758 nan 8.290 nan 0.000 0.561 162 S N -0.633 115.012 115.700 -0.092 0.000 2.501 162 S HA -0.002 4.468 4.470 -0.001 0.000 0.220 162 S C 0.940 175.602 174.600 0.103 0.000 0.997 162 S CA 0.108 58.339 58.200 0.052 0.000 0.919 162 S CB 0.025 63.259 63.200 0.057 0.000 0.778 162 S HN 0.491 nan 8.310 nan 0.000 0.523 163 N N 0.947 119.626 118.700 -0.035 0.000 2.527 163 N HA 0.254 4.993 4.740 -0.001 0.000 0.236 163 N C -1.952 173.526 175.510 -0.054 0.000 0.999 163 N CA -0.659 52.400 53.050 0.015 0.000 0.935 163 N CB 0.161 38.629 38.487 -0.032 0.000 1.132 163 N HN 0.308 nan 8.380 nan 0.000 0.511 164 W N 3.308 124.598 121.300 -0.017 0.000 2.335 164 W HA 0.569 5.228 4.660 -0.002 0.000 0.306 164 W C 0.705 177.202 176.519 -0.038 0.000 1.216 164 W CA -0.363 56.976 57.345 -0.010 0.000 1.237 164 W CB 0.684 30.151 29.460 0.011 0.000 1.243 164 W HN 0.508 nan 8.180 nan 0.000 0.493 165 A N 3.919 126.774 122.820 0.059 0.000 2.951 165 A HA 0.635 4.954 4.320 -0.001 0.000 0.239 165 A C -0.726 176.858 177.584 0.001 0.000 1.623 165 A CA -0.520 51.487 52.037 -0.051 0.000 0.868 165 A CB -0.378 18.471 19.000 -0.251 0.000 1.712 165 A HN 0.611 nan 8.150 nan 0.000 0.558 166 Y N -1.238 119.029 120.300 -0.056 0.000 2.335 166 Y HA 0.506 5.055 4.550 -0.002 0.000 0.348 166 Y C 0.112 176.055 175.900 0.072 0.000 1.280 166 Y CA -0.212 57.843 58.100 -0.075 0.000 1.504 166 Y CB 0.345 38.590 38.460 -0.359 0.000 1.366 166 Y HN 0.679 nan 8.280 nan 0.000 0.621 167 Q N 2.161 122.224 119.800 0.439 0.000 2.275 167 Q HA 0.602 4.942 4.340 -0.001 0.000 0.258 167 Q C -2.123 174.155 176.000 0.462 0.000 0.960 167 Q CA -0.811 55.197 55.803 0.342 0.000 0.801 167 Q CB 1.942 30.886 28.738 0.343 0.000 1.302 167 Q HN 0.938 nan 8.270 nan 0.000 0.433 168 V N 0.833 120.954 119.914 0.344 0.000 3.040 168 V HA 0.721 4.841 4.120 -0.001 0.000 0.312 168 V C -0.837 175.360 176.094 0.171 0.000 1.115 168 V CA -1.203 61.253 62.300 0.260 0.000 0.998 168 V CB 2.011 33.942 31.823 0.181 0.000 1.042 168 V HN 0.893 nan 8.190 nan 0.000 0.433 169 M N 3.581 123.261 119.600 0.133 0.000 2.077 169 M HA 0.808 5.287 4.480 -0.001 0.000 0.348 169 M C -0.144 176.214 176.300 0.096 0.000 1.252 169 M CA -0.115 55.226 55.300 0.068 0.000 1.096 169 M CB -0.123 32.502 32.600 0.041 0.000 1.568 169 M HN 1.264 nan 8.290 nan 0.000 0.456 170 A N 3.261 126.110 122.820 0.048 0.000 2.354 170 A HA 0.869 5.188 4.320 -0.001 0.000 0.321 170 A C -0.568 177.077 177.584 0.102 0.000 1.125 170 A CA -0.692 51.365 52.037 0.034 0.000 0.799 170 A CB 1.055 20.000 19.000 -0.093 0.000 1.293 170 A HN 0.664 nan 8.150 nan 0.000 0.452 171 T N 1.375 116.021 114.554 0.153 0.000 2.758 171 T HA 0.639 4.989 4.350 -0.001 0.000 0.285 171 T C -0.171 174.428 174.700 -0.169 0.000 0.981 171 T CA 0.213 62.407 62.100 0.156 0.000 0.965 171 T CB 1.029 70.088 68.868 0.318 0.000 0.927 171 T HN 1.188 nan 8.240 nan 0.000 0.448 172 A N 2.551 125.204 122.820 -0.278 0.000 2.414 172 A HA 1.002 5.321 4.320 -0.001 0.000 0.306 172 A C -0.051 177.037 177.584 -0.827 0.000 1.054 172 A CA -0.708 50.947 52.037 -0.638 0.000 0.724 172 A CB 1.900 20.764 19.000 -0.226 0.000 1.267 172 A HN 1.060 nan 8.150 nan 0.000 0.418 173 G N -0.801 107.239 108.800 -1.267 0.000 2.660 173 G HA2 0.585 4.545 3.960 -0.001 0.000 0.290 173 G HA3 0.585 4.545 3.960 -0.001 0.000 0.290 173 G C -2.230 172.558 174.900 -0.187 0.000 1.432 173 G CA -0.415 44.257 45.100 -0.714 0.000 0.807 173 G HN 1.477 nan 8.290 nan 0.000 0.485 174 Y N 0.257 120.514 120.300 -0.071 0.000 2.401 174 Y HA 0.451 5.000 4.550 -0.001 0.000 0.330 174 Y C 0.141 176.123 175.900 0.136 0.000 1.071 174 Y CA -0.584 57.564 58.100 0.080 0.000 1.049 174 Y CB 1.603 40.102 38.460 0.065 0.000 1.239 174 Y HN 0.825 nan 8.280 nan 0.000 0.437 175 Q N 2.822 122.317 119.800 -0.508 0.000 2.447 175 Q HA -0.194 4.146 4.340 -0.001 0.000 0.348 175 Q C -0.878 175.128 176.000 0.010 0.000 1.421 175 Q CA 1.492 57.094 55.803 -0.336 0.000 0.978 175 Q CB -1.097 27.327 28.738 -0.522 0.000 1.191 175 Q HN 0.548 nan 8.270 nan 0.000 0.371 176 S N -0.560 115.251 115.700 0.185 0.000 2.564 176 S HA 0.787 5.256 4.470 -0.001 0.000 0.274 176 S C -1.005 173.849 174.600 0.423 0.000 1.124 176 S CA -0.332 58.097 58.200 0.382 0.000 0.869 176 S CB 2.353 65.911 63.200 0.597 0.000 1.105 176 S HN 0.247 nan 8.310 nan 0.000 0.472 177 S N 0.654 116.449 115.700 0.158 0.000 2.595 177 S HA 1.008 5.478 4.470 -0.001 0.000 0.281 177 S C -0.029 173.960 174.600 -1.018 0.000 1.117 177 S CA -0.153 57.796 58.200 -0.418 0.000 0.873 177 S CB 1.548 64.590 63.200 -0.263 0.000 1.108 177 S HN 1.451 nan 8.310 nan 0.000 0.477 178 G N 0.687 108.407 108.800 -1.799 0.000 2.345 178 G HA2 0.450 4.410 3.960 -0.001 0.000 0.285 178 G HA3 0.450 4.410 3.960 -0.001 0.000 0.285 178 G C -1.749 172.142 174.900 -1.682 0.000 1.297 178 G CA -0.602 43.528 45.100 -1.618 0.000 0.875 178 G HN 0.773 nan 8.290 nan 0.000 0.506 179 S N -0.701 114.388 115.700 -1.018 0.000 2.549 179 S HA 0.902 5.372 4.470 -0.001 0.000 0.280 179 S C -0.265 174.384 174.600 0.083 0.000 1.109 179 S CA 0.055 58.058 58.200 -0.329 0.000 0.905 179 S CB 1.732 64.819 63.200 -0.188 0.000 1.081 179 S HN 1.799 nan 8.310 nan 0.000 0.477 180 S N 1.375 117.331 115.700 0.427 0.000 2.588 180 S HA 0.766 5.235 4.470 -0.001 0.000 0.275 180 S C -1.258 173.504 174.600 0.270 0.000 1.130 180 S CA -0.947 57.533 58.200 0.467 0.000 0.855 180 S CB 1.683 65.342 63.200 0.766 0.000 1.116 180 S HN 0.714 nan 8.310 nan 0.000 0.472 181 N N 0.234 119.040 118.700 0.178 0.000 2.519 181 N HA 0.596 5.335 4.740 -0.001 0.000 0.291 181 N C -2.028 173.460 175.510 -0.037 0.000 1.107 181 N CA -0.425 52.640 53.050 0.025 0.000 0.904 181 N CB 1.764 40.287 38.487 0.059 0.000 1.500 181 N HN 0.610 nan 8.380 nan 0.000 0.510 182 V N 1.724 121.457 119.914 -0.302 0.000 2.760 182 V HA 0.586 4.706 4.120 -0.001 0.000 0.309 182 V C -0.380 175.646 176.094 -0.113 0.000 1.077 182 V CA -0.595 61.580 62.300 -0.209 0.000 0.910 182 V CB 2.056 33.663 31.823 -0.359 0.000 1.008 182 V HN 0.630 nan 8.190 nan 0.000 0.424 183 T N 3.331 117.986 114.554 0.168 0.000 2.829 183 T HA 0.723 5.072 4.350 -0.001 0.000 0.280 183 T C -0.601 174.396 174.700 0.495 0.000 0.999 183 T CA -0.476 61.807 62.100 0.304 0.000 0.983 183 T CB 1.784 70.830 68.868 0.297 0.000 0.968 183 T HN 0.408 nan 8.240 nan 0.000 0.446 184 V N 3.682 123.880 119.914 0.473 0.000 2.656 184 V HA 0.842 4.961 4.120 -0.001 0.000 0.307 184 V C -0.881 175.527 176.094 0.523 0.000 1.051 184 V CA -0.933 61.600 62.300 0.388 0.000 0.893 184 V CB 1.457 33.413 31.823 0.222 0.000 0.999 184 V HN 1.068 nan 8.190 nan 0.000 0.426 185 W N 0.000 121.457 121.300 0.262 0.000 2.388 185 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 185 W CA 0.000 57.526 57.345 0.301 0.000 1.226 185 W CB 0.000 29.578 29.460 0.197 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535