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 1fl5_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPRTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SIVHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 L N 3.645 124.898 121.223 0.050 0.000 2.543 2 L HA 0.095 4.434 4.340 -0.002 0.000 0.285 2 L C -0.822 176.064 176.870 0.026 0.000 1.236 2 L CA 0.217 55.091 54.840 0.056 0.000 0.871 2 L CB 0.568 42.681 42.059 0.090 0.000 1.121 2 L HN -0.106 nan 8.230 nan 0.000 0.501 3 V N 5.991 125.920 119.914 0.025 0.000 2.638 3 V HA 0.426 4.545 4.120 -0.002 0.000 0.306 3 V C -0.221 175.887 176.094 0.023 0.000 1.052 3 V CA -0.710 61.605 62.300 0.025 0.000 0.885 3 V CB 1.846 33.690 31.823 0.035 0.000 0.999 3 V HN 0.656 nan 8.190 nan 0.000 0.424 4 M N 3.298 122.912 119.600 0.023 0.000 2.072 4 M HA 0.414 4.893 4.480 -0.002 0.000 0.331 4 M C -0.231 176.111 176.300 0.070 0.000 1.004 4 M CA -0.155 55.163 55.300 0.031 0.000 0.952 4 M CB 1.224 33.823 32.600 -0.001 0.000 1.511 4 M HN 0.584 nan 8.290 nan 0.000 0.422 5 T N 3.464 118.067 114.554 0.082 0.000 2.753 5 T HA 0.387 4.736 4.350 -0.002 0.000 0.297 5 T C -0.096 174.677 174.700 0.121 0.000 0.981 5 T CA -0.424 61.732 62.100 0.093 0.000 0.956 5 T CB 1.131 70.047 68.868 0.080 0.000 0.936 5 T HN 0.556 nan 8.240 nan 0.000 0.463 6 Q N 2.895 122.775 119.800 0.134 0.000 2.316 6 Q HA 0.617 4.956 4.340 -0.002 0.000 0.264 6 Q C -0.770 175.312 176.000 0.137 0.000 0.987 6 Q CA -0.669 55.237 55.803 0.171 0.000 0.852 6 Q CB 1.089 29.950 28.738 0.205 0.000 1.287 6 Q HN 0.785 nan 8.270 nan 0.000 0.448 7 T N 0.986 115.622 114.554 0.136 0.000 2.894 7 T HA 0.657 5.006 4.350 -0.002 0.000 0.309 7 T C -2.860 171.888 174.700 0.081 0.000 1.208 7 T CA -1.651 60.505 62.100 0.093 0.000 1.016 7 T CB 1.796 70.708 68.868 0.073 0.000 1.192 7 T HN 0.440 nan 8.240 nan 0.000 0.491 8 P HA 0.220 nan 4.420 nan 0.000 0.279 8 P C 0.831 178.159 177.300 0.047 0.000 1.252 8 P CA -0.785 62.342 63.100 0.044 0.000 0.811 8 P CB 1.076 32.793 31.700 0.028 0.000 1.035 9 L N 0.583 121.832 121.223 0.044 0.000 2.083 9 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 9 L C 0.909 177.800 176.870 0.036 0.000 1.083 9 L CA 2.078 56.942 54.840 0.041 0.000 0.752 9 L CB -0.703 41.380 42.059 0.041 0.000 0.899 9 L HN 0.450 nan 8.230 nan 0.000 0.433 10 S N -1.323 114.400 115.700 0.037 0.000 2.548 10 S HA 0.581 5.050 4.470 -0.002 0.000 0.286 10 S C -0.953 173.669 174.600 0.036 0.000 1.098 10 S CA -0.627 57.599 58.200 0.043 0.000 0.930 10 S CB 1.690 64.918 63.200 0.045 0.000 1.070 10 S HN 0.159 nan 8.310 nan 0.000 0.480 11 L N 4.778 126.024 121.223 0.039 0.000 2.573 11 L HA 0.491 4.830 4.340 -0.002 0.000 0.260 11 L C -2.828 174.061 176.870 0.032 0.000 0.997 11 L CA -1.591 53.261 54.840 0.021 0.000 0.890 11 L CB 2.085 44.136 42.059 -0.012 0.000 1.179 11 L HN 0.467 nan 8.230 nan 0.000 0.439 12 P HA 0.452 nan 4.420 nan 0.000 0.278 12 P C -1.431 175.893 177.300 0.039 0.000 1.238 12 P CA -0.253 62.891 63.100 0.073 0.000 0.794 12 P CB 1.528 33.289 31.700 0.102 0.000 0.955 13 V N -1.443 118.491 119.914 0.035 0.000 3.036 13 V HA 0.515 4.634 4.120 -0.002 0.000 0.288 13 V C -0.472 175.617 176.094 -0.009 0.000 1.407 13 V CA -1.002 61.298 62.300 -0.001 0.000 0.983 13 V CB 1.246 33.048 31.823 -0.035 0.000 1.128 13 V HN 0.558 nan 8.190 nan 0.000 0.439 14 S N 3.760 119.446 115.700 -0.024 0.000 2.652 14 S HA 0.719 5.188 4.470 -0.002 0.000 0.270 14 S C 0.202 174.772 174.600 -0.049 0.000 1.243 14 S CA -0.817 57.357 58.200 -0.043 0.000 0.999 14 S CB 1.037 64.211 63.200 -0.044 0.000 0.973 14 S HN 0.876 nan 8.310 nan 0.000 0.544 15 L N 1.388 122.578 121.223 -0.055 0.000 2.536 15 L HA 0.116 4.455 4.340 -0.002 0.000 0.294 15 L C 1.931 178.771 176.870 -0.050 0.000 1.257 15 L CA 2.027 56.837 54.840 -0.051 0.000 0.850 15 L CB -1.021 41.009 42.059 -0.049 0.000 1.105 15 L HN 1.275 nan 8.230 nan 0.000 0.517 16 G N 1.859 110.627 108.800 -0.053 0.000 2.270 16 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.268 16 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.268 16 G C 0.335 175.198 174.900 -0.063 0.000 0.982 16 G CA 0.641 45.708 45.100 -0.054 0.000 0.628 16 G HN 0.629 nan 8.290 nan 0.000 0.544 17 D N -0.251 120.109 120.400 -0.066 0.000 2.433 17 D HA 0.529 5.169 4.640 -0.002 0.000 0.255 17 D C 0.651 176.893 176.300 -0.097 0.000 1.226 17 D CA -0.042 53.916 54.000 -0.071 0.000 1.015 17 D CB 0.394 41.158 40.800 -0.059 0.000 1.091 17 D HN 0.438 nan 8.370 nan 0.000 0.527 18 Q N -0.134 119.608 119.800 -0.096 0.000 2.293 18 Q HA 0.632 4.971 4.340 -0.002 0.000 0.261 18 Q C -1.727 174.196 176.000 -0.128 0.000 0.960 18 Q CA -0.885 54.844 55.803 -0.122 0.000 0.882 18 Q CB 1.407 30.081 28.738 -0.105 0.000 1.275 18 Q HN 0.436 nan 8.270 nan 0.000 0.445 19 A N 2.636 125.351 122.820 -0.175 0.000 2.350 19 A HA 0.731 5.051 4.320 -0.002 0.000 0.324 19 A C -0.960 176.499 177.584 -0.208 0.000 1.118 19 A CA -0.436 51.492 52.037 -0.182 0.000 0.783 19 A CB 1.677 20.541 19.000 -0.228 0.000 1.236 19 A HN 0.788 nan 8.150 nan 0.000 0.457 20 S N 1.612 117.208 115.700 -0.172 0.000 2.547 20 S HA 0.794 5.263 4.470 -0.002 0.000 0.281 20 S C -0.888 173.617 174.600 -0.158 0.000 1.118 20 S CA -0.509 57.586 58.200 -0.176 0.000 0.947 20 S CB 0.783 63.914 63.200 -0.115 0.000 1.053 20 S HN 0.584 nan 8.310 nan 0.000 0.482 21 I N 2.309 122.756 120.570 -0.205 0.000 2.509 21 I HA 0.487 4.656 4.170 -0.002 0.000 0.293 21 I C -0.052 176.073 176.117 0.014 0.000 1.020 21 I CA -0.607 60.623 61.300 -0.116 0.000 1.088 21 I CB 2.430 40.317 38.000 -0.189 0.000 1.267 21 I HN 0.611 nan 8.210 nan 0.000 0.430 22 S N 3.342 119.127 115.700 0.142 0.000 2.638 22 S HA 0.577 5.046 4.470 -0.002 0.000 0.298 22 S C -1.075 173.738 174.600 0.355 0.000 1.111 22 S CA -0.568 57.772 58.200 0.233 0.000 1.027 22 S CB 1.951 65.231 63.200 0.134 0.000 1.064 22 S HN 0.741 nan 8.310 nan 0.000 0.525 23 c N 3.076 121.904 118.600 0.381 0.000 2.789 23 c HA 0.672 5.241 4.570 -0.002 0.000 0.367 23 c C -1.198 173.067 174.090 0.291 0.000 1.062 23 c CA -0.562 55.962 56.329 0.324 0.000 1.297 23 c CB -0.231 42.467 42.510 0.312 0.000 1.794 23 c HN 0.927 nan 8.230 nan 0.000 0.474 24 R N 2.832 123.447 120.500 0.192 0.000 2.664 24 R HA 0.762 5.101 4.340 -0.002 0.000 0.286 24 R C -0.243 176.136 176.300 0.132 0.000 0.967 24 R CA -0.076 56.120 56.100 0.160 0.000 0.933 24 R CB 1.912 32.269 30.300 0.095 0.000 1.146 24 R HN 0.838 nan 8.270 nan 0.000 0.468 25 S N -0.498 115.284 115.700 0.137 0.000 2.472 25 S HA 0.191 4.660 4.470 -0.002 0.000 0.303 25 S C 0.785 175.426 174.600 0.068 0.000 1.099 25 S CA -0.487 57.765 58.200 0.088 0.000 1.077 25 S CB 1.769 65.020 63.200 0.084 0.000 1.031 25 S HN 0.629 nan 8.310 nan 0.000 0.487 26 S N 1.464 117.195 115.700 0.053 0.000 2.465 26 S HA -0.130 4.339 4.470 -0.002 0.000 0.241 26 S C 0.732 175.365 174.600 0.054 0.000 1.000 26 S CA 0.931 59.159 58.200 0.048 0.000 0.964 26 S CB -0.797 62.428 63.200 0.043 0.000 0.763 26 S HN 0.954 nan 8.310 nan 0.000 0.512 27 Q N 0.242 120.083 119.800 0.068 0.000 2.983 27 Q HA 0.340 4.680 4.340 -0.002 0.000 0.366 27 Q C -0.044 176.019 176.000 0.104 0.000 0.772 27 Q CA -0.497 55.359 55.803 0.088 0.000 0.857 27 Q CB -0.456 28.348 28.738 0.110 0.000 1.286 27 Q HN 0.282 nan 8.270 nan 0.000 0.489 28 N N -0.763 117.995 118.700 0.096 0.000 2.339 28 N HA -0.340 4.399 4.740 -0.002 0.000 0.233 28 N C 0.918 176.451 175.510 0.038 0.000 1.347 28 N CA 1.470 54.561 53.050 0.068 0.000 0.817 28 N CB -1.301 37.235 38.487 0.082 0.000 1.269 28 N HN 1.169 nan 8.380 nan 0.000 0.608 29 G N -1.829 106.994 108.800 0.037 0.000 2.159 29 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.256 29 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.256 29 G C -0.410 174.466 174.900 -0.041 0.000 0.977 29 G CA 0.181 45.286 45.100 0.009 0.000 0.652 29 G HN 0.556 nan 8.290 nan 0.000 0.531 30 N N 1.042 119.678 118.700 -0.107 0.000 2.434 30 N HA 0.453 5.192 4.740 -0.002 0.000 0.272 30 N C -0.503 174.716 175.510 -0.485 0.000 1.040 30 N CA 0.341 53.192 53.050 -0.332 0.000 0.956 30 N CB 1.280 39.458 38.487 -0.514 0.000 1.108 30 N HN 0.128 nan 8.380 nan 0.000 0.481 31 T N 2.994 117.302 114.554 -0.410 0.000 2.788 31 T HA 0.231 4.580 4.350 -0.002 0.000 0.296 31 T C -0.207 174.269 174.700 -0.374 0.000 1.009 31 T CA -0.359 61.564 62.100 -0.295 0.000 0.949 31 T CB -0.004 68.846 68.868 -0.030 0.000 0.946 31 T HN 0.233 nan 8.240 nan 0.000 0.453 32 Y N 3.542 123.764 120.300 -0.129 0.000 2.735 32 Y HA 0.341 4.890 4.550 -0.001 0.000 0.354 32 Y C 0.231 175.993 175.900 -0.229 0.000 1.288 32 Y CA -1.140 56.871 58.100 -0.149 0.000 1.836 32 Y CB -0.048 38.320 38.460 -0.154 0.000 1.920 32 Y HN 0.353 nan 8.280 nan 0.000 0.438 33 L N 2.525 123.628 121.223 -0.201 0.000 2.305 33 L HA 0.517 4.856 4.340 -0.002 0.000 0.284 33 L C -0.624 176.072 176.870 -0.290 0.000 1.013 33 L CA -0.406 54.175 54.840 -0.431 0.000 0.819 33 L CB 1.386 42.861 42.059 -0.973 0.000 1.227 33 L HN 0.428 nan 8.230 nan 0.000 0.417 34 E N 3.722 123.772 120.200 -0.251 0.000 2.249 34 E HA 0.496 4.845 4.350 -0.002 0.000 0.263 34 E C -1.764 174.555 176.600 -0.468 0.000 0.950 34 E CA -0.169 56.093 56.400 -0.231 0.000 0.827 34 E CB 1.774 31.422 29.700 -0.088 0.000 1.220 34 E HN 0.468 nan 8.360 nan 0.000 0.411 35 W N 0.988 122.179 121.300 -0.181 0.000 2.683 35 W HA 0.434 5.093 4.660 -0.002 0.000 0.329 35 W C -1.193 175.148 176.519 -0.296 0.000 1.037 35 W CA -0.486 56.830 57.345 -0.048 0.000 1.232 35 W CB 0.987 30.498 29.460 0.085 0.000 1.390 35 W HN 0.429 nan 8.180 nan 0.000 0.465 36 Y N 3.030 123.593 120.300 0.439 0.000 2.509 36 Y HA 0.669 5.218 4.550 -0.002 0.000 0.341 36 Y C -0.469 175.551 175.900 0.200 0.000 1.038 36 Y CA -1.384 56.868 58.100 0.254 0.000 1.089 36 Y CB 1.720 40.295 38.460 0.191 0.000 1.241 36 Y HN 0.173 nan 8.280 nan 0.000 0.468 37 L N 2.861 124.169 121.223 0.142 0.000 2.362 37 L HA 0.526 4.865 4.340 -0.002 0.000 0.275 37 L C -1.061 175.786 176.870 -0.039 0.000 0.998 37 L CA -0.655 54.087 54.840 -0.163 0.000 0.820 37 L CB 1.884 43.730 42.059 -0.356 0.000 1.270 37 L HN 0.745 nan 8.230 nan 0.000 0.415 38 Q N 4.414 124.200 119.800 -0.024 0.000 2.363 38 Q HA 0.413 4.752 4.340 -0.002 0.000 0.265 38 Q C -1.191 174.806 176.000 -0.004 0.000 1.032 38 Q CA -0.602 55.207 55.803 0.011 0.000 0.746 38 Q CB 1.071 29.845 28.738 0.060 0.000 1.237 38 Q HN 0.647 nan 8.270 nan 0.000 0.475 39 K N 4.124 124.515 120.400 -0.014 0.000 2.185 39 K HA 0.338 4.657 4.320 -0.002 0.000 0.271 39 K C -2.428 174.177 176.600 0.009 0.000 1.013 39 K CA -1.829 54.458 56.287 0.000 0.000 0.943 39 K CB 0.632 33.133 32.500 0.001 0.000 0.998 39 K HN 0.441 nan 8.250 nan 0.000 0.468 40 P HA -0.137 nan 4.420 nan 0.000 0.259 40 P C 0.558 177.862 177.300 0.006 0.000 1.163 40 P CA 1.126 64.236 63.100 0.017 0.000 0.760 40 P CB 0.259 31.971 31.700 0.019 0.000 0.762 41 G N 1.750 110.551 108.800 0.001 0.000 2.184 41 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.264 41 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.264 41 G C 0.132 175.024 174.900 -0.013 0.000 0.975 41 G CA -0.045 45.052 45.100 -0.006 0.000 0.642 41 G HN 0.572 nan 8.290 nan 0.000 0.536 42 Q N -0.187 119.605 119.800 -0.014 0.000 2.333 42 Q HA 0.697 5.036 4.340 -0.002 0.000 0.266 42 Q C 0.031 176.011 176.000 -0.033 0.000 1.053 42 Q CA -0.497 55.294 55.803 -0.019 0.000 0.890 42 Q CB 1.528 30.259 28.738 -0.012 0.000 1.337 42 Q HN 0.246 nan 8.270 nan 0.000 0.474 43 S N 1.272 116.949 115.700 -0.038 0.000 2.632 43 S HA 0.384 4.853 4.470 -0.002 0.000 0.267 43 S C -2.294 172.272 174.600 -0.057 0.000 1.276 43 S CA -0.993 57.171 58.200 -0.061 0.000 0.998 43 S CB 0.407 63.573 63.200 -0.058 0.000 0.953 43 S HN 0.348 nan 8.310 nan 0.000 0.547 44 P HA 0.218 nan 4.420 nan 0.000 0.272 44 P C -0.847 176.462 177.300 0.014 0.000 1.223 44 P CA -0.366 62.697 63.100 -0.061 0.000 0.784 44 P CB 0.325 31.909 31.700 -0.194 0.000 0.923 45 K N 1.667 122.127 120.400 0.100 0.000 2.422 45 K HA 0.546 4.865 4.320 -0.002 0.000 0.251 45 K C -1.150 175.565 176.600 0.192 0.000 0.933 45 K CA -1.161 55.195 56.287 0.115 0.000 0.798 45 K CB 1.396 33.934 32.500 0.062 0.000 1.238 45 K HN 0.180 nan 8.250 nan 0.000 0.428 46 L N 3.745 125.032 121.223 0.108 0.000 2.416 46 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 46 L C -0.042 176.783 176.870 -0.075 0.000 1.161 46 L CA 0.218 54.965 54.840 -0.155 0.000 0.845 46 L CB 0.346 42.121 42.059 -0.473 0.000 1.119 46 L HN 0.945 nan 8.230 nan 0.000 0.464 47 L N 4.471 125.622 121.223 -0.119 0.000 2.541 47 L HA 0.332 4.671 4.340 -0.002 0.000 0.187 47 L C -0.119 176.810 176.870 0.099 0.000 1.098 47 L CA -0.103 54.736 54.840 -0.001 0.000 0.846 47 L CB 0.196 42.255 42.059 0.001 0.000 1.151 47 L HN 0.432 nan 8.230 nan 0.000 0.492 48 I N 0.218 120.848 120.570 0.101 0.000 2.498 48 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 48 I C -1.027 175.155 176.117 0.108 0.000 1.032 48 I CA -0.608 60.778 61.300 0.144 0.000 1.073 48 I CB 1.594 39.775 38.000 0.302 0.000 1.251 48 I HN 0.040 nan 8.210 nan 0.000 0.426 49 Y N 2.896 123.218 120.300 0.035 0.000 2.562 49 Y HA 0.569 5.118 4.550 -0.001 0.000 0.343 49 Y C 0.305 176.239 175.900 0.056 0.000 1.025 49 Y CA -1.740 56.361 58.100 0.001 0.000 1.082 49 Y CB 0.956 39.405 38.460 -0.018 0.000 1.264 49 Y HN 0.538 nan 8.280 nan 0.000 0.478 50 K N 2.372 122.878 120.400 0.176 0.000 3.451 50 K HA -0.235 4.084 4.320 -0.002 0.000 0.273 50 K C 0.299 176.894 176.600 -0.007 0.000 0.944 50 K CA 0.861 57.197 56.287 0.081 0.000 0.734 50 K CB -1.278 31.294 32.500 0.121 0.000 1.437 50 K HN 0.880 nan 8.250 nan 0.000 0.454 51 V N -2.802 117.116 119.914 0.008 0.000 0.465 51 V HA -0.477 3.642 4.120 -0.002 0.000 0.092 51 V C 1.170 177.349 176.094 0.141 0.000 2.474 51 V CA 2.690 65.049 62.300 0.098 0.000 3.680 51 V CB -1.359 30.557 31.823 0.154 0.000 0.959 51 V HN 0.885 nan 8.190 nan 0.000 1.006 52 S N -2.172 113.547 115.700 0.032 0.000 2.893 52 S HA 0.271 4.740 4.470 -0.002 0.000 0.258 52 S C 0.039 174.587 174.600 -0.087 0.000 1.034 52 S CA -0.100 58.111 58.200 0.019 0.000 1.167 52 S CB 0.185 63.405 63.200 0.033 0.000 1.137 52 S HN 0.611 nan 8.310 nan 0.000 0.650 53 N N 2.899 121.435 118.700 -0.274 0.000 2.514 53 N HA 0.234 4.973 4.740 -0.002 0.000 0.277 53 N C -0.474 174.808 175.510 -0.380 0.000 1.126 53 N CA -0.065 52.681 53.050 -0.507 0.000 0.978 53 N CB 1.155 38.902 38.487 -1.234 0.000 1.106 53 N HN 0.409 nan 8.380 nan 0.000 0.461 54 R N 2.345 122.767 120.500 -0.128 0.000 2.254 54 R HA 0.195 4.534 4.340 -0.002 0.000 0.318 54 R C -0.238 176.214 176.300 0.253 0.000 1.031 54 R CA -0.507 55.633 56.100 0.065 0.000 0.905 54 R CB 0.380 30.718 30.300 0.064 0.000 1.050 54 R HN 0.302 nan 8.270 nan 0.000 0.456 55 F N 2.405 122.451 119.950 0.158 0.000 2.480 55 F HA 0.004 4.530 4.527 -0.002 0.000 0.319 55 F C 1.711 177.569 175.800 0.096 0.000 1.230 55 F CA 0.690 58.813 58.000 0.204 0.000 1.285 55 F CB 1.085 40.161 39.000 0.127 0.000 1.208 55 F HN 0.690 nan 8.300 nan 0.000 0.579 56 S N 1.804 116.976 115.700 -0.880 0.000 2.393 56 S HA -0.203 4.267 4.470 -0.002 0.000 0.235 56 S C 1.551 175.964 174.600 -0.313 0.000 1.061 56 S CA 1.894 59.709 58.200 -0.641 0.000 1.129 56 S CB -1.094 61.549 63.200 -0.929 0.000 1.011 56 S HN 0.886 nan 8.310 nan 0.000 0.436 57 G N 0.799 109.447 108.800 -0.254 0.000 3.959 57 G HA2 0.488 4.447 3.960 -0.002 0.000 0.298 57 G HA3 0.488 4.447 3.960 -0.002 0.000 0.298 57 G C -0.656 174.211 174.900 -0.055 0.000 1.211 57 G CA -0.280 44.755 45.100 -0.109 0.000 1.001 57 G HN 0.362 nan 8.290 nan 0.000 0.561 58 V N 1.465 121.351 119.914 -0.046 0.000 2.370 58 V HA 0.295 4.414 4.120 -0.002 0.000 0.283 58 V C -1.928 174.182 176.094 0.027 0.000 1.023 58 V CA -1.715 60.550 62.300 -0.059 0.000 0.857 58 V CB 1.948 33.722 31.823 -0.083 0.000 0.985 58 V HN 0.127 nan 8.190 nan 0.000 0.443 59 P HA 0.097 nan 4.420 nan 0.000 0.268 59 P C 0.140 177.584 177.300 0.240 0.000 1.208 59 P CA -0.189 63.016 63.100 0.175 0.000 0.777 59 P CB 0.469 32.316 31.700 0.245 0.000 0.875 60 D N 1.051 121.542 120.400 0.152 0.000 2.392 60 D HA -0.117 4.522 4.640 -0.002 0.000 0.228 60 D C 1.135 177.510 176.300 0.126 0.000 1.003 60 D CA 0.689 54.767 54.000 0.130 0.000 0.917 60 D CB -0.446 40.395 40.800 0.068 0.000 0.890 60 D HN 0.288 nan 8.370 nan 0.000 0.532 61 R N -0.419 120.162 120.500 0.134 0.000 2.193 61 R HA -0.001 4.338 4.340 -0.002 0.000 0.229 61 R C -0.035 176.197 176.300 -0.114 0.000 1.110 61 R CA 0.468 56.546 56.100 -0.037 0.000 0.988 61 R CB -0.313 29.894 30.300 -0.155 0.000 0.871 61 R HN 0.224 nan 8.270 nan 0.000 0.458 62 F N 0.732 120.679 119.950 -0.005 0.000 2.394 62 F HA 0.231 4.757 4.527 -0.002 0.000 0.340 62 F C 0.486 176.269 175.800 -0.028 0.000 1.105 62 F CA -0.605 57.383 58.000 -0.020 0.000 1.124 62 F CB 1.521 40.537 39.000 0.026 0.000 1.145 62 F HN -0.146 nan 8.300 nan 0.000 0.505 63 S N 0.584 116.339 115.700 0.093 0.000 2.543 63 S HA 0.800 5.269 4.470 -0.002 0.000 0.273 63 S C -0.747 173.850 174.600 -0.005 0.000 1.152 63 S CA -0.960 57.268 58.200 0.047 0.000 0.910 63 S CB 1.306 64.518 63.200 0.020 0.000 1.105 63 S HN 0.960 nan 8.310 nan 0.000 0.465 64 G N 0.742 109.568 108.800 0.044 0.000 2.432 64 G HA2 0.787 4.746 3.960 -0.002 0.000 0.331 64 G HA3 0.787 4.746 3.960 -0.002 0.000 0.331 64 G C -0.475 174.505 174.900 0.134 0.000 1.170 64 G CA -0.456 44.697 45.100 0.088 0.000 0.943 64 G HN 1.522 nan 8.290 nan 0.000 0.483 65 S N -0.850 114.958 115.700 0.180 0.000 2.705 65 S HA 0.970 5.439 4.470 -0.002 0.000 0.280 65 S C -0.138 174.598 174.600 0.225 0.000 1.174 65 S CA -0.128 58.165 58.200 0.155 0.000 0.823 65 S CB 1.712 64.955 63.200 0.071 0.000 1.162 65 S HN 2.525 nan 8.310 nan 0.000 0.487 66 G N -0.378 108.493 108.800 0.118 0.000 2.334 66 G HA2 0.434 4.393 3.960 -0.002 0.000 0.566 66 G HA3 0.434 4.393 3.960 -0.002 0.000 0.566 66 G C -1.178 173.638 174.900 -0.140 0.000 1.413 66 G CA -0.306 44.776 45.100 -0.030 0.000 0.993 66 G HN 1.404 nan 8.290 nan 0.000 0.642 67 S N -0.823 114.611 115.700 -0.444 0.000 2.541 67 S HA 0.807 5.276 4.470 -0.002 0.000 0.271 67 S C 1.185 175.513 174.600 -0.454 0.000 1.133 67 S CA 0.682 58.701 58.200 -0.302 0.000 0.876 67 S CB 1.425 64.542 63.200 -0.138 0.000 1.105 67 S HN 2.733 nan 8.310 nan 0.000 0.470 68 G N 2.305 111.003 108.800 -0.170 0.000 4.637 68 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.359 68 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.359 68 G C 0.905 175.772 174.900 -0.055 0.000 1.577 68 G CA 2.228 47.290 45.100 -0.064 0.000 1.463 68 G HN 1.636 nan 8.290 nan 0.000 0.849 69 T N -3.065 111.358 114.554 -0.218 0.000 3.058 69 T HA 0.426 4.775 4.350 -0.002 0.000 0.278 69 T C -0.073 174.506 174.700 -0.202 0.000 0.974 69 T CA 1.002 63.056 62.100 -0.077 0.000 0.893 69 T CB 0.868 69.734 68.868 -0.003 0.000 1.138 69 T HN 0.627 nan 8.240 nan 0.000 0.529 70 D N 0.538 120.591 120.400 -0.579 0.000 2.505 70 D HA 0.453 5.092 4.640 -0.002 0.000 0.250 70 D C -1.462 174.446 176.300 -0.654 0.000 1.164 70 D CA -0.457 53.310 54.000 -0.389 0.000 0.870 70 D CB 1.018 41.696 40.800 -0.202 0.000 1.160 70 D HN 0.149 nan 8.370 nan 0.000 0.549 71 F N 0.886 120.913 119.950 0.128 0.000 2.561 71 F HA 0.544 5.070 4.527 -0.001 0.000 0.321 71 F C 0.580 176.564 175.800 0.305 0.000 1.065 71 F CA -0.582 57.543 58.000 0.208 0.000 0.934 71 F CB 2.493 41.625 39.000 0.220 0.000 1.215 71 F HN -0.018 nan 8.300 nan 0.000 0.471 72 T N 2.527 117.353 114.554 0.454 0.000 2.916 72 T HA 0.574 4.923 4.350 -0.002 0.000 0.305 72 T C -1.854 172.829 174.700 -0.029 0.000 1.119 72 T CA -0.528 61.702 62.100 0.216 0.000 1.008 72 T CB 2.055 70.965 68.868 0.071 0.000 1.129 72 T HN 0.479 nan 8.240 nan 0.000 0.480 73 L N 2.684 123.634 121.223 -0.454 0.000 2.333 73 L HA 0.680 5.020 4.340 -0.002 0.000 0.280 73 L C -1.059 175.554 176.870 -0.428 0.000 1.004 73 L CA -0.287 54.105 54.840 -0.747 0.000 0.820 73 L CB 0.948 42.049 42.059 -1.596 0.000 1.247 73 L HN 0.507 nan 8.230 nan 0.000 0.416 74 K N 6.589 126.819 120.400 -0.283 0.000 2.376 74 K HA 0.618 4.937 4.320 -0.002 0.000 0.257 74 K C -1.265 175.179 176.600 -0.260 0.000 0.939 74 K CA -0.491 55.656 56.287 -0.234 0.000 0.809 74 K CB 2.121 34.529 32.500 -0.152 0.000 1.121 74 K HN 0.549 nan 8.250 nan 0.000 0.425 75 I N 1.901 122.271 120.570 -0.334 0.000 2.441 75 I HA 0.267 4.436 4.170 -0.002 0.000 0.295 75 I C -0.114 175.803 176.117 -0.332 0.000 0.994 75 I CA -0.637 60.380 61.300 -0.472 0.000 1.144 75 I CB 1.978 39.616 38.000 -0.604 0.000 1.314 75 I HN 0.581 nan 8.210 nan 0.000 0.445 76 S N 4.367 119.881 115.700 -0.309 0.000 2.521 76 S HA 0.681 5.150 4.470 -0.002 0.000 0.295 76 S C -0.263 174.230 174.600 -0.177 0.000 1.098 76 S CA -0.918 57.164 58.200 -0.197 0.000 0.999 76 S CB 1.833 64.950 63.200 -0.138 0.000 1.034 76 S HN 0.716 nan 8.310 nan 0.000 0.483 77 R N 0.485 120.907 120.500 -0.131 0.000 3.246 77 R HA -0.097 4.242 4.340 -0.002 0.000 0.260 77 R C -0.254 175.981 176.300 -0.108 0.000 1.034 77 R CA 0.345 56.386 56.100 -0.098 0.000 0.691 77 R CB -2.467 27.788 30.300 -0.075 0.000 1.186 77 R HN 0.613 nan 8.270 nan 0.000 0.416 78 V N 1.156 120.998 119.914 -0.121 0.000 3.367 78 V HA -0.011 4.109 4.120 -0.002 0.000 0.304 78 V C 1.022 177.084 176.094 -0.053 0.000 1.131 78 V CA 1.129 63.365 62.300 -0.105 0.000 1.233 78 V CB 0.687 32.453 31.823 -0.095 0.000 1.021 78 V HN 0.534 nan 8.190 nan 0.000 0.497 79 E N 0.912 121.100 120.200 -0.021 0.000 2.388 79 E HA 0.571 4.920 4.350 -0.002 0.000 0.281 79 E C 0.345 176.959 176.600 0.023 0.000 1.046 79 E CA -0.334 56.065 56.400 -0.001 0.000 0.825 79 E CB 1.430 31.134 29.700 0.006 0.000 1.243 79 E HN 0.591 nan 8.360 nan 0.000 0.438 80 A N 2.306 125.133 122.820 0.011 0.000 1.883 80 A HA -0.437 3.882 4.320 -0.002 0.000 0.232 80 A C 1.790 179.401 177.584 0.045 0.000 1.671 80 A CA 2.913 54.959 52.037 0.015 0.000 0.748 80 A CB -1.483 17.518 19.000 0.001 0.000 0.850 80 A HN 0.846 nan 8.150 nan 0.000 0.488 81 E N -0.525 119.709 120.200 0.057 0.000 2.113 81 E HA -0.296 4.053 4.350 -0.002 0.000 0.210 81 E C 1.446 178.123 176.600 0.129 0.000 1.040 81 E CA 1.435 57.884 56.400 0.082 0.000 0.847 81 E CB -0.633 29.124 29.700 0.095 0.000 0.755 81 E HN 0.680 nan 8.360 nan 0.000 0.459 82 D N 0.488 120.995 120.400 0.178 0.000 2.357 82 D HA -0.097 4.542 4.640 -0.002 0.000 0.216 82 D C 0.637 177.107 176.300 0.284 0.000 0.973 82 D CA 0.454 54.630 54.000 0.292 0.000 0.912 82 D CB -0.218 40.721 40.800 0.232 0.000 0.900 82 D HN 0.066 nan 8.370 nan 0.000 0.501 83 L N 0.518 121.842 121.223 0.168 0.000 2.499 83 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 83 L C 0.822 177.773 176.870 0.134 0.000 1.195 83 L CA 1.071 55.999 54.840 0.146 0.000 0.882 83 L CB -0.146 41.957 42.059 0.074 0.000 1.133 83 L HN 0.281 nan 8.230 nan 0.000 0.483 84 G N 4.243 113.141 108.800 0.164 0.000 2.351 84 G HA2 0.236 4.195 3.960 -0.002 0.000 0.279 84 G HA3 0.236 4.195 3.960 -0.002 0.000 0.279 84 G C -1.790 173.189 174.900 0.130 0.000 1.297 84 G CA -0.324 44.830 45.100 0.090 0.000 0.886 84 G HN 0.475 nan 8.290 nan 0.000 0.493 85 V N 0.814 120.759 119.914 0.052 0.000 2.417 85 V HA 0.605 4.724 4.120 -0.002 0.000 0.291 85 V C -1.039 175.051 176.094 -0.006 0.000 1.024 85 V CA -0.701 61.638 62.300 0.065 0.000 0.861 85 V CB 0.997 32.857 31.823 0.062 0.000 0.985 85 V HN 0.567 nan 8.190 nan 0.000 0.436 86 Y N 3.924 124.229 120.300 0.009 0.000 2.334 86 Y HA 0.669 5.218 4.550 -0.001 0.000 0.328 86 Y C -0.371 175.583 175.900 0.089 0.000 1.130 86 Y CA -0.744 57.464 58.100 0.180 0.000 1.163 86 Y CB 1.313 39.892 38.460 0.199 0.000 1.207 86 Y HN 0.533 nan 8.280 nan 0.000 0.471 87 Y N 1.053 121.679 120.300 0.544 0.000 2.477 87 Y HA 0.522 5.071 4.550 -0.002 0.000 0.347 87 Y C -0.123 176.076 175.900 0.497 0.000 0.981 87 Y CA -1.353 57.047 58.100 0.500 0.000 1.033 87 Y CB 1.499 40.198 38.460 0.398 0.000 1.245 87 Y HN 0.761 nan 8.280 nan 0.000 0.455 88 c N 1.063 119.848 118.600 0.309 0.000 2.358 88 c HA 0.861 5.430 4.570 -0.002 0.000 0.354 88 c C -0.791 173.347 174.090 0.080 0.000 1.183 88 c CA -1.170 54.912 56.329 -0.411 0.000 2.150 88 c CB 0.681 42.548 42.510 -1.071 0.000 2.361 88 c HN 0.810 nan 8.230 nan 0.000 0.535 89 F N 1.694 121.472 119.950 -0.287 0.000 2.604 89 F HA 0.414 4.940 4.527 -0.001 0.000 0.316 89 F C -0.759 174.841 175.800 -0.334 0.000 1.136 89 F CA -0.294 57.530 58.000 -0.292 0.000 0.989 89 F CB 1.415 40.209 39.000 -0.344 0.000 1.258 89 F HN 0.852 nan 8.300 nan 0.000 0.451 90 Q N 4.116 123.349 119.800 -0.945 0.000 2.314 90 Q HA 0.456 4.795 4.340 -0.002 0.000 0.259 90 Q C -0.321 175.099 176.000 -0.967 0.000 0.951 90 Q CA -0.003 55.353 55.803 -0.745 0.000 0.909 90 Q CB 1.647 30.054 28.738 -0.551 0.000 1.236 90 Q HN 1.021 nan 8.270 nan 0.000 0.444 91 G N 2.590 111.134 108.800 -0.426 0.000 3.377 91 G HA2 0.053 4.012 3.960 -0.002 0.000 0.257 91 G HA3 0.053 4.012 3.960 -0.002 0.000 0.257 91 G C 0.788 175.660 174.900 -0.047 0.000 1.038 91 G CA 0.083 45.065 45.100 -0.196 0.000 0.809 91 G HN 0.614 nan 8.290 nan 0.000 0.526 92 S N 0.500 116.204 115.700 0.008 0.000 2.345 92 S HA 0.035 4.504 4.470 -0.002 0.000 0.219 92 S C 0.830 175.660 174.600 0.383 0.000 1.031 92 S CA 0.530 58.910 58.200 0.299 0.000 0.984 92 S CB -0.129 63.211 63.200 0.233 0.000 0.874 92 S HN 0.461 nan 8.310 nan 0.000 0.451 93 H N -0.052 119.039 119.070 0.035 0.000 2.488 93 H HA 0.589 5.144 4.556 -0.002 0.000 0.347 93 H C -0.422 174.878 175.328 -0.047 0.000 1.174 93 H CA -1.054 54.990 56.048 -0.006 0.000 1.307 93 H CB 0.483 30.224 29.762 -0.034 0.000 1.517 93 H HN -0.039 nan 8.280 nan 0.000 0.554 94 V N 4.024 123.995 119.914 0.095 0.000 2.540 94 V HA 0.260 4.379 4.120 -0.002 0.000 0.302 94 V C -1.694 174.411 176.094 0.017 0.000 1.035 94 V CA -1.493 60.825 62.300 0.031 0.000 0.873 94 V CB 1.493 33.329 31.823 0.022 0.000 0.992 94 V HN 0.777 nan 8.190 nan 0.000 0.428 95 P HA 0.335 nan 4.420 nan 0.000 0.271 95 P C -0.247 177.025 177.300 -0.046 0.000 1.216 95 P CA -0.479 62.618 63.100 -0.005 0.000 0.776 95 P CB 0.882 32.583 31.700 0.003 0.000 0.881 96 R N 0.685 121.140 120.500 -0.076 0.000 2.774 96 R HA 0.458 4.797 4.340 -0.002 0.000 0.269 96 R C 0.677 176.790 176.300 -0.313 0.000 1.068 96 R CA 0.051 55.993 56.100 -0.262 0.000 1.180 96 R CB 0.182 30.393 30.300 -0.147 0.000 1.077 96 R HN 0.691 nan 8.270 nan 0.000 0.513 97 T N -0.106 114.040 114.554 -0.680 0.000 2.932 97 T HA 0.439 4.788 4.350 -0.002 0.000 0.318 97 T C -1.298 173.145 174.700 -0.428 0.000 1.265 97 T CA -0.770 61.111 62.100 -0.365 0.000 1.036 97 T CB 0.794 69.556 68.868 -0.176 0.000 1.209 97 T HN 0.257 nan 8.240 nan 0.000 0.484 98 F N 1.912 121.914 119.950 0.086 0.000 2.397 98 F HA 0.680 5.206 4.527 -0.002 0.000 0.331 98 F C 1.449 177.338 175.800 0.148 0.000 1.090 98 F CA 0.246 58.381 58.000 0.225 0.000 1.065 98 F CB 1.472 40.605 39.000 0.223 0.000 1.184 98 F HN 0.927 nan 8.300 nan 0.000 0.499 99 G N 0.622 109.672 108.800 0.416 0.000 2.651 99 G HA2 0.355 4.314 3.960 -0.002 0.000 0.260 99 G HA3 0.355 4.314 3.960 -0.002 0.000 0.260 99 G C 1.017 176.122 174.900 0.341 0.000 1.216 99 G CA -0.252 45.016 45.100 0.280 0.000 0.913 99 G HN 0.923 nan 8.290 nan 0.000 0.535 100 G N -1.361 107.574 108.800 0.225 0.000 2.598 100 G HA2 0.457 4.416 3.960 -0.002 0.000 0.215 100 G HA3 0.457 4.416 3.960 -0.002 0.000 0.215 100 G C 1.001 175.983 174.900 0.137 0.000 1.131 100 G CA 0.996 46.211 45.100 0.191 0.000 0.785 100 G HN 1.985 nan 8.290 nan 0.000 0.539 101 G N -2.141 106.677 108.800 0.031 0.000 2.663 101 G HA2 0.200 4.159 3.960 -0.002 0.000 0.686 101 G HA3 0.200 4.159 3.960 -0.002 0.000 0.686 101 G C -0.630 174.173 174.900 -0.160 0.000 1.246 101 G CA -0.344 44.514 45.100 -0.403 0.000 0.795 101 G HN 0.680 nan 8.290 nan 0.000 0.627 102 T N 1.245 115.699 114.554 -0.166 0.000 3.050 102 T HA 0.438 4.787 4.350 -0.002 0.000 0.310 102 T C 0.027 174.757 174.700 0.050 0.000 0.978 102 T CA -0.596 61.506 62.100 0.004 0.000 1.013 102 T CB 1.350 70.264 68.868 0.076 0.000 1.000 102 T HN 0.748 nan 8.240 nan 0.000 0.447 103 K N 4.508 124.938 120.400 0.049 0.000 2.310 103 K HA 0.433 4.752 4.320 -0.002 0.000 0.290 103 K C -0.427 176.243 176.600 0.116 0.000 1.077 103 K CA -0.563 55.781 56.287 0.094 0.000 0.922 103 K CB 0.415 32.962 32.500 0.079 0.000 1.057 103 K HN 0.538 nan 8.250 nan 0.000 0.479 104 L N 5.507 126.835 121.223 0.174 0.000 2.264 104 L HA 0.282 4.621 4.340 -0.002 0.000 0.289 104 L C -0.685 176.265 176.870 0.134 0.000 1.044 104 L CA -0.194 54.722 54.840 0.128 0.000 0.807 104 L CB 0.589 42.721 42.059 0.122 0.000 1.192 104 L HN 0.742 nan 8.230 nan 0.000 0.425 105 E N 5.019 125.286 120.200 0.112 0.000 2.227 105 E HA 0.447 4.796 4.350 -0.002 0.000 0.268 105 E C -0.987 175.679 176.600 0.111 0.000 0.907 105 E CA -0.948 55.531 56.400 0.132 0.000 0.786 105 E CB 2.358 32.172 29.700 0.190 0.000 1.191 105 E HN 0.538 nan 8.360 nan 0.000 0.411 106 I N 3.099 123.723 120.570 0.090 0.000 2.337 106 I HA 0.073 4.242 4.170 -0.002 0.000 0.291 106 I C 0.378 176.519 176.117 0.040 0.000 1.046 106 I CA -0.458 60.863 61.300 0.036 0.000 1.324 106 I CB 0.464 38.454 38.000 -0.017 0.000 1.409 106 I HN 0.512 nan 8.210 nan 0.000 0.494 107 K N 8.305 128.717 120.400 0.020 0.000 2.234 107 K HA 0.602 4.921 4.320 -0.002 0.000 0.282 107 K C -0.451 175.993 176.600 -0.259 0.000 1.039 107 K CA -0.656 55.622 56.287 -0.014 0.000 0.928 107 K CB 1.442 34.005 32.500 0.105 0.000 1.039 107 K HN 0.730 nan 8.250 nan 0.000 0.470 108 R N 0.107 120.213 120.500 -0.658 0.000 3.080 108 R HA 0.351 4.691 4.340 -0.002 0.000 0.248 108 R C -0.909 175.185 176.300 -0.343 0.000 1.324 108 R CA -0.955 54.852 56.100 -0.489 0.000 1.036 108 R CB 0.058 30.043 30.300 -0.525 0.000 1.360 108 R HN 0.638 nan 8.270 nan 0.000 0.479 109 T N -0.456 113.987 114.554 -0.185 0.000 2.794 109 T HA 0.297 4.646 4.350 -0.002 0.000 0.296 109 T C 0.567 175.310 174.700 0.071 0.000 0.949 109 T CA -0.814 61.267 62.100 -0.033 0.000 1.101 109 T CB 0.967 69.827 68.868 -0.013 0.000 0.905 109 T HN 0.333 nan 8.240 nan 0.000 0.516 110 V N 2.797 122.811 119.914 0.167 0.000 2.742 110 V HA 0.292 4.411 4.120 -0.002 0.000 0.302 110 V C 0.851 177.090 176.094 0.243 0.000 1.133 110 V CA 0.701 63.156 62.300 0.259 0.000 1.284 110 V CB -1.128 30.784 31.823 0.148 0.000 0.850 110 V HN 1.247 nan 8.190 nan 0.000 0.494 111 A N 4.968 128.007 122.820 0.365 0.000 2.393 111 A HA 0.867 5.186 4.320 -0.002 0.000 0.306 111 A C -0.033 177.783 177.584 0.387 0.000 1.050 111 A CA -0.181 52.039 52.037 0.306 0.000 0.724 111 A CB 1.561 20.720 19.000 0.266 0.000 1.248 111 A HN 1.407 nan 8.150 nan 0.000 0.424 112 A N 3.608 126.585 122.820 0.261 0.000 2.354 112 A HA 0.734 5.053 4.320 -0.002 0.000 0.269 112 A C -2.321 175.336 177.584 0.122 0.000 1.109 112 A CA -1.367 50.801 52.037 0.219 0.000 0.800 112 A CB -0.144 18.939 19.000 0.138 0.000 1.045 112 A HN 0.606 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.282 113 P C -0.392 176.916 177.300 0.012 0.000 1.249 113 P CA -0.233 62.885 63.100 0.030 0.000 0.806 113 P CB 1.493 33.040 31.700 -0.255 0.000 0.984 114 S N 1.911 117.664 115.700 0.089 0.000 2.465 114 S HA 0.320 4.789 4.470 -0.002 0.000 0.279 114 S C -0.193 174.376 174.600 -0.051 0.000 1.201 114 S CA -0.539 57.663 58.200 0.005 0.000 1.053 114 S CB -0.232 63.058 63.200 0.150 0.000 0.953 114 S HN 0.205 nan 8.310 nan 0.000 0.488 115 V N 6.337 126.068 119.914 -0.306 0.000 2.532 115 V HA 0.649 4.768 4.120 -0.002 0.000 0.295 115 V C -0.769 174.961 176.094 -0.608 0.000 1.041 115 V CA -0.471 61.664 62.300 -0.275 0.000 0.926 115 V CB 0.889 32.582 31.823 -0.216 0.000 0.992 115 V HN 0.834 nan 8.190 nan 0.000 0.457 116 F N 3.671 123.557 119.950 -0.108 0.000 2.613 116 F HA 0.692 5.219 4.527 -0.001 0.000 0.310 116 F C -0.320 175.293 175.800 -0.312 0.000 1.085 116 F CA -0.677 57.176 58.000 -0.245 0.000 0.945 116 F CB 1.933 40.736 39.000 -0.328 0.000 1.298 116 F HN 0.315 nan 8.300 nan 0.000 0.455 117 I N 1.679 122.100 120.570 -0.249 0.000 2.608 117 I HA 0.641 4.810 4.170 -0.002 0.000 0.295 117 I C -1.859 174.016 176.117 -0.403 0.000 1.049 117 I CA -0.720 60.507 61.300 -0.122 0.000 1.063 117 I CB 1.781 39.880 38.000 0.165 0.000 1.248 117 I HN 0.488 nan 8.210 nan 0.000 0.424 118 F N 7.288 127.321 119.950 0.138 0.000 2.539 118 F HA 0.564 5.090 4.527 -0.001 0.000 0.318 118 F C -2.250 173.435 175.800 -0.191 0.000 1.135 118 F CA -1.886 56.085 58.000 -0.048 0.000 0.915 118 F CB 1.657 40.650 39.000 -0.012 0.000 1.176 118 F HN 0.233 nan 8.300 nan 0.000 0.440 119 P HA 0.246 nan 4.420 nan 0.000 0.276 119 P C -2.711 174.457 177.300 -0.220 0.000 1.261 119 P CA -1.586 61.190 63.100 -0.540 0.000 0.800 119 P CB 0.436 31.590 31.700 -0.910 0.000 1.066 120 P HA 0.063 nan 4.420 nan 0.000 0.274 120 P C -0.042 177.156 177.300 -0.169 0.000 1.231 120 P CA -0.041 62.903 63.100 -0.260 0.000 0.790 120 P CB 0.390 31.815 31.700 -0.459 0.000 0.951 121 S N 0.438 116.063 115.700 -0.124 0.000 2.584 121 S HA 0.118 4.587 4.470 -0.002 0.000 0.273 121 S C 0.895 175.459 174.600 -0.060 0.000 1.311 121 S CA -0.478 57.676 58.200 -0.078 0.000 1.034 121 S CB 0.394 63.552 63.200 -0.070 0.000 0.939 121 S HN 0.355 nan 8.310 nan 0.000 0.513 122 D N 1.264 121.649 120.400 -0.025 0.000 2.182 122 D HA -0.164 4.475 4.640 -0.002 0.000 0.201 122 D C 1.628 177.919 176.300 -0.015 0.000 0.986 122 D CA 1.461 55.459 54.000 -0.003 0.000 0.847 122 D CB -0.149 40.659 40.800 0.014 0.000 0.942 122 D HN 0.900 nan 8.370 nan 0.000 0.467 123 E N 0.742 120.927 120.200 -0.025 0.000 2.085 123 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 123 E C 2.055 178.634 176.600 -0.035 0.000 0.994 123 E CA 1.055 57.439 56.400 -0.027 0.000 0.801 123 E CB 0.034 29.715 29.700 -0.032 0.000 0.743 123 E HN 0.251 nan 8.360 nan 0.000 0.453 124 Q N 0.177 119.946 119.800 -0.052 0.000 2.172 124 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 124 Q C 2.337 178.304 176.000 -0.056 0.000 0.964 124 Q CA 0.705 56.471 55.803 -0.061 0.000 0.855 124 Q CB 0.022 28.707 28.738 -0.088 0.000 0.918 124 Q HN 0.381 nan 8.270 nan 0.000 0.444 125 L N 0.602 121.794 121.223 -0.052 0.000 2.079 125 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 125 L C 2.362 179.229 176.870 -0.005 0.000 1.081 125 L CA 1.373 56.197 54.840 -0.027 0.000 0.752 125 L CB -0.359 41.704 42.059 0.007 0.000 0.896 125 L HN 0.180 nan 8.230 nan 0.000 0.433 126 K N -0.320 120.076 120.400 -0.005 0.000 2.160 126 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 126 K C 1.964 178.562 176.600 -0.004 0.000 1.047 126 K CA 1.513 57.800 56.287 -0.000 0.000 0.930 126 K CB -0.162 32.336 32.500 -0.003 0.000 0.720 126 K HN 0.179 nan 8.250 nan 0.000 0.450 127 S N -0.453 115.239 115.700 -0.013 0.000 2.607 127 S HA 0.053 4.522 4.470 -0.002 0.000 0.224 127 S C 1.143 175.737 174.600 -0.011 0.000 0.969 127 S CA 0.679 58.870 58.200 -0.014 0.000 0.927 127 S CB 0.369 63.556 63.200 -0.023 0.000 0.772 127 S HN 0.618 nan 8.310 nan 0.000 0.533 128 G N 1.146 109.943 108.800 -0.005 0.000 2.143 128 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.249 128 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.249 128 G C 0.109 175.006 174.900 -0.005 0.000 0.981 128 G CA 0.393 45.495 45.100 0.003 0.000 0.665 128 G HN 0.491 nan 8.290 nan 0.000 0.528 129 T N -0.001 114.537 114.554 -0.027 0.000 2.893 129 T HA 0.781 5.130 4.350 -0.002 0.000 0.291 129 T C -0.203 174.438 174.700 -0.098 0.000 1.028 129 T CA 0.334 62.404 62.100 -0.049 0.000 0.995 129 T CB 2.065 70.902 68.868 -0.051 0.000 1.051 129 T HN 1.488 nan 8.240 nan 0.000 0.470 130 A N 1.932 124.668 122.820 -0.140 0.000 2.332 130 A HA 0.727 5.046 4.320 -0.002 0.000 0.300 130 A C -0.300 177.122 177.584 -0.270 0.000 1.153 130 A CA -0.681 51.186 52.037 -0.284 0.000 0.764 130 A CB 1.012 19.738 19.000 -0.456 0.000 1.174 130 A HN 0.643 nan 8.150 nan 0.000 0.467 131 S N 1.081 116.629 115.700 -0.254 0.000 2.449 131 S HA 0.593 5.062 4.470 -0.002 0.000 0.310 131 S C -0.284 174.187 174.600 -0.215 0.000 1.096 131 S CA -0.472 57.603 58.200 -0.208 0.000 1.095 131 S CB 1.390 64.507 63.200 -0.137 0.000 1.007 131 S HN 0.607 nan 8.310 nan 0.000 0.474 132 V N 3.859 123.633 119.914 -0.234 0.000 2.459 132 V HA 0.562 4.681 4.120 -0.002 0.000 0.295 132 V C -0.313 175.806 176.094 0.041 0.000 1.029 132 V CA -0.658 61.580 62.300 -0.103 0.000 0.874 132 V CB 1.681 33.404 31.823 -0.166 0.000 0.985 132 V HN 0.648 nan 8.190 nan 0.000 0.438 133 V N 3.394 123.507 119.914 0.333 0.000 2.555 133 V HA 0.480 4.599 4.120 -0.002 0.000 0.302 133 V C -0.385 176.118 176.094 0.681 0.000 1.038 133 V CA -0.514 62.074 62.300 0.479 0.000 0.887 133 V CB 1.941 33.956 31.823 0.320 0.000 0.991 133 V HN 1.020 nan 8.190 nan 0.000 0.434 134 c N 6.600 125.574 118.600 0.624 0.000 2.369 134 c HA 0.799 5.369 4.570 -0.002 0.000 0.322 134 c C -0.672 173.596 174.090 0.296 0.000 1.258 134 c CA -0.612 55.916 56.329 0.331 0.000 1.487 134 c CB 0.412 42.899 42.510 -0.038 0.000 2.165 134 c HN 0.854 nan 8.230 nan 0.000 0.483 135 L N 6.744 128.150 121.223 0.306 0.000 2.313 135 L HA 0.786 5.125 4.340 -0.002 0.000 0.283 135 L C -1.305 175.732 176.870 0.279 0.000 1.013 135 L CA -0.123 54.910 54.840 0.323 0.000 0.816 135 L CB 1.343 43.657 42.059 0.424 0.000 1.236 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 L N 5.663 127.033 121.223 0.245 0.000 2.295 136 L HA 0.483 4.822 4.340 -0.002 0.000 0.281 136 L C -0.090 177.023 176.870 0.406 0.000 1.018 136 L CA 0.152 55.120 54.840 0.213 0.000 0.841 136 L CB 0.959 43.025 42.059 0.012 0.000 1.218 136 L HN 0.678 nan 8.230 nan 0.000 0.424 137 N N 2.865 121.791 118.700 0.376 0.000 2.430 137 N HA 0.263 5.002 4.740 -0.002 0.000 0.292 137 N C -0.577 175.118 175.510 0.308 0.000 1.051 137 N CA -0.529 52.721 53.050 0.333 0.000 0.917 137 N CB 0.651 39.331 38.487 0.322 0.000 1.164 137 N HN 0.636 nan 8.380 nan 0.000 0.484 138 N N 1.820 120.628 118.700 0.181 0.000 2.614 138 N HA -0.238 4.501 4.740 -0.002 0.000 0.276 138 N C -1.464 174.158 175.510 0.188 0.000 1.119 138 N CA 0.473 53.587 53.050 0.106 0.000 0.742 138 N CB -1.133 37.419 38.487 0.108 0.000 0.900 138 N HN 0.356 nan 8.380 nan 0.000 0.549 139 F N -0.879 119.137 119.950 0.110 0.000 2.620 139 F HA 0.852 5.378 4.527 -0.001 0.000 0.320 139 F C -0.824 175.143 175.800 0.280 0.000 1.069 139 F CA -1.391 56.663 58.000 0.090 0.000 0.953 139 F CB 1.332 40.208 39.000 -0.208 0.000 1.322 139 F HN 0.033 nan 8.300 nan 0.000 0.479 140 Y N 1.244 121.833 120.300 0.482 0.000 2.480 140 Y HA 0.565 5.114 4.550 -0.002 0.000 0.329 140 Y C -3.077 173.115 175.900 0.486 0.000 1.127 140 Y CA -2.392 55.973 58.100 0.442 0.000 1.037 140 Y CB 2.521 41.138 38.460 0.261 0.000 1.320 140 Y HN 0.441 nan 8.280 nan 0.000 0.446 141 P HA 0.228 nan 4.420 nan 0.000 0.274 141 P C 0.340 177.514 177.300 -0.210 0.000 1.260 141 P CA -0.081 62.569 63.100 -0.751 0.000 0.793 141 P CB 0.746 32.223 31.700 -0.372 0.000 1.048 142 R N 0.376 120.561 120.500 -0.526 0.000 2.105 142 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 142 R C 0.453 176.733 176.300 -0.034 0.000 1.135 142 R CA 1.172 56.942 56.100 -0.550 0.000 0.967 142 R CB -0.467 29.274 30.300 -0.932 0.000 0.861 142 R HN 0.434 nan 8.270 nan 0.000 0.442 143 E N 0.237 120.401 120.200 -0.059 0.000 2.529 143 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 143 E C -1.509 175.140 176.600 0.082 0.000 0.966 143 E CA 0.930 57.327 56.400 -0.004 0.000 0.937 143 E CB 0.867 30.544 29.700 -0.038 0.000 0.923 143 E HN 0.397 nan 8.360 nan 0.000 0.468 144 A N 4.289 127.113 122.820 0.008 0.000 2.582 144 A HA 0.485 4.804 4.320 -0.002 0.000 0.297 144 A C -1.327 176.215 177.584 -0.071 0.000 1.059 144 A CA -0.841 51.159 52.037 -0.061 0.000 0.705 144 A CB 1.214 20.014 19.000 -0.332 0.000 1.279 144 A HN 0.492 nan 8.150 nan 0.000 0.404 145 K N 1.296 121.648 120.400 -0.080 0.000 2.270 145 K HA 0.747 5.066 4.320 -0.002 0.000 0.255 145 K C -1.629 174.911 176.600 -0.099 0.000 0.936 145 K CA -0.512 55.736 56.287 -0.065 0.000 0.809 145 K CB 1.945 34.416 32.500 -0.047 0.000 1.131 145 K HN 0.554 nan 8.250 nan 0.000 0.427 146 V N 4.341 124.203 119.914 -0.086 0.000 2.483 146 V HA 0.312 4.431 4.120 -0.002 0.000 0.297 146 V C -0.897 175.121 176.094 -0.127 0.000 1.027 146 V CA -0.841 61.369 62.300 -0.150 0.000 0.855 146 V CB 1.569 33.297 31.823 -0.160 0.000 0.995 146 V HN 0.806 nan 8.190 nan 0.000 0.424 147 Q N 3.009 122.702 119.800 -0.179 0.000 2.342 147 Q HA 0.511 4.850 4.340 -0.002 0.000 0.267 147 Q C -1.565 174.335 176.000 -0.166 0.000 1.038 147 Q CA -0.513 55.239 55.803 -0.085 0.000 0.832 147 Q CB 2.807 31.518 28.738 -0.045 0.000 1.323 147 Q HN 0.701 nan 8.270 nan 0.000 0.448 148 W N 1.682 122.989 121.300 0.011 0.000 2.551 148 W HA 0.446 5.105 4.660 -0.002 0.000 0.330 148 W C -0.219 176.296 176.519 -0.007 0.000 1.063 148 W CA -0.453 56.905 57.345 0.023 0.000 1.222 148 W CB 1.384 30.875 29.460 0.051 0.000 1.349 148 W HN 0.237 nan 8.180 nan 0.000 0.536 149 K N 2.310 122.844 120.400 0.222 0.000 2.471 149 K HA 0.574 4.893 4.320 -0.002 0.000 0.252 149 K C -1.468 175.134 176.600 0.003 0.000 0.938 149 K CA -0.979 55.349 56.287 0.068 0.000 0.796 149 K CB 2.440 34.938 32.500 -0.003 0.000 1.161 149 K HN 0.137 nan 8.250 nan 0.000 0.425 150 V N 3.320 123.164 119.914 -0.117 0.000 2.326 150 V HA 0.129 4.248 4.120 -0.002 0.000 0.281 150 V C -0.422 175.459 176.094 -0.355 0.000 1.015 150 V CA -0.592 61.494 62.300 -0.357 0.000 0.823 150 V CB 1.040 32.606 31.823 -0.428 0.000 1.009 150 V HN 0.873 nan 8.190 nan 0.000 0.436 151 D N 4.010 124.218 120.400 -0.319 0.000 2.746 151 D HA -0.223 4.416 4.640 -0.002 0.000 0.236 151 D C 0.867 177.097 176.300 -0.118 0.000 1.129 151 D CA 1.362 55.255 54.000 -0.178 0.000 0.691 151 D CB -1.147 39.610 40.800 -0.071 0.000 1.077 151 D HN 1.039 nan 8.370 nan 0.000 0.432 152 N N -2.966 115.665 118.700 -0.115 0.000 2.951 152 N HA -0.259 4.480 4.740 -0.002 0.000 0.213 152 N C 0.263 175.737 175.510 -0.060 0.000 0.877 152 N CA 1.175 54.181 53.050 -0.074 0.000 1.042 152 N CB -0.922 37.532 38.487 -0.056 0.000 1.005 152 N HN 0.484 nan 8.380 nan 0.000 0.604 153 A N 0.819 123.593 122.820 -0.076 0.000 2.404 153 A HA 0.515 4.834 4.320 -0.002 0.000 0.273 153 A C 0.304 177.865 177.584 -0.038 0.000 1.144 153 A CA -0.262 51.741 52.037 -0.057 0.000 0.806 153 A CB 0.354 19.311 19.000 -0.071 0.000 1.080 153 A HN 0.292 nan 8.150 nan 0.000 0.509 154 L N 2.441 123.657 121.223 -0.012 0.000 2.485 154 L HA 0.129 4.468 4.340 -0.002 0.000 0.275 154 L C 0.151 177.038 176.870 0.029 0.000 1.207 154 L CA 0.929 55.780 54.840 0.017 0.000 0.855 154 L CB 0.418 42.486 42.059 0.015 0.000 1.114 154 L HN 0.694 nan 8.230 nan 0.000 0.485 155 Q N 3.090 122.934 119.800 0.073 0.000 2.266 155 Q HA 0.623 4.962 4.340 -0.002 0.000 0.261 155 Q C -0.889 175.158 176.000 0.077 0.000 0.985 155 Q CA -0.454 55.392 55.803 0.072 0.000 0.873 155 Q CB 1.884 30.688 28.738 0.109 0.000 1.306 155 Q HN 0.774 nan 8.270 nan 0.000 0.447 156 S N -1.845 113.884 115.700 0.050 0.000 2.546 156 S HA 0.667 5.136 4.470 -0.002 0.000 0.272 156 S C 0.495 175.115 174.600 0.033 0.000 1.140 156 S CA -0.101 58.127 58.200 0.047 0.000 0.920 156 S CB 1.729 64.951 63.200 0.035 0.000 1.083 156 S HN 0.941 nan 8.310 nan 0.000 0.476 157 G N 2.263 111.084 108.800 0.035 0.000 2.184 157 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 157 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 157 G C 0.172 175.079 174.900 0.011 0.000 0.975 157 G CA 0.357 45.471 45.100 0.023 0.000 0.642 157 G HN 1.121 nan 8.290 nan 0.000 0.536 158 N N 0.182 118.882 118.700 0.001 0.000 2.351 158 N HA 0.322 5.061 4.740 -0.002 0.000 0.254 158 N C 0.183 175.652 175.510 -0.069 0.000 1.241 158 N CA 0.584 53.614 53.050 -0.032 0.000 0.883 158 N CB 0.806 39.266 38.487 -0.046 0.000 1.202 158 N HN 0.870 nan 8.380 nan 0.000 0.512 159 S N -0.335 115.354 115.700 -0.018 0.000 2.570 159 S HA 0.590 5.059 4.470 -0.002 0.000 0.286 159 S C -0.922 173.711 174.600 0.054 0.000 1.099 159 S CA -0.653 57.545 58.200 -0.004 0.000 0.913 159 S CB 2.703 65.963 63.200 0.099 0.000 1.085 159 S HN 0.111 nan 8.310 nan 0.000 0.480 160 Q N 0.620 120.463 119.800 0.071 0.000 2.389 160 Q HA 0.499 4.838 4.340 -0.002 0.000 0.277 160 Q C -1.304 174.763 176.000 0.110 0.000 1.082 160 Q CA -0.759 55.089 55.803 0.074 0.000 0.810 160 Q CB 2.734 31.498 28.738 0.043 0.000 1.374 160 Q HN 0.783 nan 8.270 nan 0.000 0.422 161 E N 0.592 120.853 120.200 0.101 0.000 2.244 161 E HA 0.633 4.982 4.350 -0.002 0.000 0.266 161 E C -1.165 175.490 176.600 0.092 0.000 0.914 161 E CA -0.705 55.764 56.400 0.114 0.000 0.794 161 E CB 2.398 32.162 29.700 0.107 0.000 1.210 161 E HN 0.312 nan 8.360 nan 0.000 0.414 162 S N 0.991 116.752 115.700 0.101 0.000 2.548 162 S HA 0.468 4.937 4.470 -0.002 0.000 0.276 162 S C -1.402 173.260 174.600 0.104 0.000 1.129 162 S CA -0.618 57.634 58.200 0.087 0.000 0.931 162 S CB 1.283 64.526 63.200 0.073 0.000 1.068 162 S HN 0.252 nan 8.310 nan 0.000 0.480 163 V N 4.077 124.049 119.914 0.097 0.000 2.604 163 V HA 0.566 4.686 4.120 -0.002 0.000 0.305 163 V C 0.728 176.891 176.094 0.114 0.000 1.043 163 V CA -0.746 61.624 62.300 0.116 0.000 0.888 163 V CB 1.779 33.661 31.823 0.099 0.000 0.995 163 V HN 1.027 nan 8.190 nan 0.000 0.429 164 T N 1.158 115.781 114.554 0.116 0.000 2.726 164 T HA 0.361 4.710 4.350 -0.002 0.000 0.294 164 T C -0.013 174.756 174.700 0.114 0.000 1.013 164 T CA -0.646 61.504 62.100 0.084 0.000 0.996 164 T CB 0.872 69.764 68.868 0.040 0.000 1.016 164 T HN 0.597 nan 8.240 nan 0.000 0.529 165 E N 0.590 120.818 120.200 0.046 0.000 2.349 165 E HA 0.100 4.449 4.350 -0.002 0.000 0.265 165 E C 0.101 176.620 176.600 -0.134 0.000 1.064 165 E CA -0.385 56.026 56.400 0.019 0.000 0.886 165 E CB 0.839 30.545 29.700 0.010 0.000 1.036 165 E HN 0.714 nan 8.360 nan 0.000 0.413 166 Q N 1.830 121.447 119.800 -0.305 0.000 2.339 166 Q HA -0.137 4.202 4.340 -0.002 0.000 0.308 166 Q C -0.578 175.259 176.000 -0.271 0.000 1.097 166 Q CA 0.441 55.910 55.803 -0.558 0.000 1.007 166 Q CB 0.168 28.634 28.738 -0.454 0.000 1.051 166 Q HN 0.327 nan 8.270 nan 0.000 0.381 167 D N 1.729 121.981 120.400 -0.247 0.000 2.525 167 D HA -0.094 4.545 4.640 -0.002 0.000 0.235 167 D C 0.906 177.147 176.300 -0.099 0.000 1.137 167 D CA 0.884 54.805 54.000 -0.131 0.000 0.868 167 D CB 0.829 41.566 40.800 -0.105 0.000 1.180 167 D HN 0.642 nan 8.370 nan 0.000 0.465 168 S N 2.799 118.462 115.700 -0.062 0.000 2.382 168 S HA -0.205 4.264 4.470 -0.002 0.000 0.228 168 S C 1.536 176.114 174.600 -0.037 0.000 1.027 168 S CA 0.767 58.942 58.200 -0.041 0.000 0.991 168 S CB -0.070 63.116 63.200 -0.024 0.000 0.823 168 S HN 0.375 nan 8.310 nan 0.000 0.469 169 K N 2.333 122.711 120.400 -0.036 0.000 1.986 169 K HA 0.037 4.356 4.320 -0.002 0.000 0.215 169 K C 1.754 178.331 176.600 -0.039 0.000 1.033 169 K CA 1.630 57.899 56.287 -0.030 0.000 0.962 169 K CB -0.731 31.756 32.500 -0.022 0.000 0.755 169 K HN 0.627 nan 8.250 nan 0.000 0.444 170 D N -0.695 119.681 120.400 -0.041 0.000 2.363 170 D HA 0.043 4.682 4.640 -0.002 0.000 0.226 170 D C -0.210 176.048 176.300 -0.071 0.000 1.020 170 D CA 0.371 54.345 54.000 -0.044 0.000 0.892 170 D CB 0.180 40.967 40.800 -0.023 0.000 0.900 170 D HN 0.044 nan 8.370 nan 0.000 0.531 171 S N -1.425 114.218 115.700 -0.095 0.000 3.382 171 S HA -0.206 4.263 4.470 -0.002 0.000 0.293 171 S C 0.583 175.097 174.600 -0.144 0.000 1.262 171 S CA 1.093 59.213 58.200 -0.134 0.000 0.969 171 S CB -2.351 60.769 63.200 -0.133 0.000 1.136 171 S HN 0.864 nan 8.310 nan 0.000 0.635 172 T N -1.182 113.297 114.554 -0.125 0.000 2.897 172 T HA 0.744 5.093 4.350 -0.002 0.000 0.278 172 T C -0.133 174.374 174.700 -0.323 0.000 0.981 172 T CA -0.567 61.484 62.100 -0.083 0.000 0.973 172 T CB 0.949 69.817 68.868 0.001 0.000 1.092 172 T HN 0.167 nan 8.240 nan 0.000 0.543 173 Y N -0.752 119.325 120.300 -0.373 0.000 2.602 173 Y HA 0.684 5.233 4.550 -0.001 0.000 0.330 173 Y C 0.651 176.139 175.900 -0.686 0.000 1.114 173 Y CA -0.910 56.866 58.100 -0.540 0.000 1.182 173 Y CB 2.257 40.289 38.460 -0.713 0.000 1.305 173 Y HN 0.748 nan 8.280 nan 0.000 0.502 174 S N 1.128 116.718 115.700 -0.184 0.000 2.569 174 S HA 0.737 5.206 4.470 -0.002 0.000 0.280 174 S C -1.790 172.917 174.600 0.179 0.000 1.111 174 S CA -0.762 57.451 58.200 0.022 0.000 0.887 174 S CB 1.917 65.156 63.200 0.065 0.000 1.095 174 S HN 0.566 nan 8.310 nan 0.000 0.476 175 L N 2.029 123.466 121.223 0.357 0.000 2.434 175 L HA 0.825 5.165 4.340 -0.002 0.000 0.260 175 L C -1.139 175.871 176.870 0.235 0.000 0.983 175 L CA -0.273 54.746 54.840 0.299 0.000 0.820 175 L CB 2.077 44.370 42.059 0.390 0.000 1.361 175 L HN 0.792 nan 8.230 nan 0.000 0.410 176 S N 1.651 117.465 115.700 0.190 0.000 2.521 176 S HA 0.737 5.206 4.470 -0.002 0.000 0.295 176 S C -0.943 173.779 174.600 0.203 0.000 1.098 176 S CA -0.557 57.761 58.200 0.196 0.000 0.999 176 S CB 1.834 65.128 63.200 0.157 0.000 1.034 176 S HN 0.684 nan 8.310 nan 0.000 0.483 177 S N 1.896 117.760 115.700 0.273 0.000 2.561 177 S HA 0.693 5.162 4.470 -0.002 0.000 0.303 177 S C -0.985 173.883 174.600 0.446 0.000 1.110 177 S CA -0.418 57.992 58.200 0.350 0.000 1.034 177 S CB 1.217 64.661 63.200 0.407 0.000 1.010 177 S HN 0.820 nan 8.310 nan 0.000 0.482 178 T N 5.209 119.915 114.554 0.254 0.000 2.786 178 T HA 0.445 4.794 4.350 -0.002 0.000 0.283 178 T C -0.777 173.834 174.700 -0.147 0.000 0.992 178 T CA -0.409 61.737 62.100 0.077 0.000 0.954 178 T CB 0.974 69.859 68.868 0.029 0.000 0.934 178 T HN 0.583 nan 8.240 nan 0.000 0.440 179 L N 4.048 124.954 121.223 -0.529 0.000 2.264 179 L HA 0.583 4.922 4.340 -0.002 0.000 0.289 179 L C -0.273 176.357 176.870 -0.400 0.000 1.044 179 L CA 0.184 54.597 54.840 -0.712 0.000 0.807 179 L CB 0.995 42.129 42.059 -1.543 0.000 1.192 179 L HN 0.551 nan 8.230 nan 0.000 0.425 180 T N 6.809 121.219 114.554 -0.240 0.000 2.758 180 T HA 0.638 4.987 4.350 -0.002 0.000 0.285 180 T C -0.203 174.430 174.700 -0.112 0.000 0.981 180 T CA -0.306 61.699 62.100 -0.159 0.000 0.965 180 T CB 0.584 69.391 68.868 -0.102 0.000 0.927 180 T HN 0.477 nan 8.240 nan 0.000 0.448 181 L N 1.667 122.834 121.223 -0.093 0.000 2.283 181 L HA 0.703 5.042 4.340 -0.002 0.000 0.259 181 L C 0.680 177.549 176.870 -0.002 0.000 1.027 181 L CA -1.329 53.501 54.840 -0.018 0.000 0.828 181 L CB 1.766 43.856 42.059 0.050 0.000 1.380 181 L HN 0.630 nan 8.230 nan 0.000 0.425 182 S N -0.863 114.861 115.700 0.040 0.000 2.617 182 S HA 0.181 4.650 4.470 -0.002 0.000 0.269 182 S C 0.734 175.381 174.600 0.079 0.000 1.292 182 S CA -0.499 57.726 58.200 0.041 0.000 1.010 182 S CB 1.477 64.706 63.200 0.047 0.000 0.944 182 S HN 0.759 nan 8.310 nan 0.000 0.536 183 K N 0.957 121.397 120.400 0.066 0.000 2.057 183 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 183 K C 2.180 178.867 176.600 0.145 0.000 1.049 183 K CA 1.357 57.709 56.287 0.108 0.000 0.931 183 K CB -0.913 31.629 32.500 0.070 0.000 0.714 183 K HN 0.776 nan 8.250 nan 0.000 0.440 184 A N 1.363 124.241 122.820 0.097 0.000 1.908 184 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 184 A C 1.864 179.511 177.584 0.105 0.000 1.181 184 A CA 2.197 54.282 52.037 0.081 0.000 0.627 184 A CB -0.849 18.183 19.000 0.053 0.000 0.818 184 A HN 0.596 nan 8.150 nan 0.000 0.445 185 D N -2.130 118.355 120.400 0.140 0.000 2.117 185 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 185 D C 1.732 178.229 176.300 0.328 0.000 0.987 185 D CA 1.515 55.639 54.000 0.207 0.000 0.829 185 D CB -0.276 40.641 40.800 0.194 0.000 0.961 185 D HN 0.505 nan 8.370 nan 0.000 0.460 186 Y N 1.229 121.634 120.300 0.176 0.000 2.200 186 Y HA -0.082 4.467 4.550 -0.001 0.000 0.290 186 Y C 1.928 177.971 175.900 0.237 0.000 1.137 186 Y CA 1.477 59.705 58.100 0.213 0.000 1.163 186 Y CB -0.085 38.390 38.460 0.026 0.000 0.988 186 Y HN -0.063 nan 8.280 nan 0.000 0.518 187 E N 0.510 120.763 120.200 0.088 0.000 2.204 187 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 187 E C 1.987 178.552 176.600 -0.059 0.000 0.989 187 E CA 0.988 57.370 56.400 -0.031 0.000 0.824 187 E CB -0.251 29.475 29.700 0.043 0.000 0.756 187 E HN 0.515 nan 8.360 nan 0.000 0.477 188 K N 0.155 120.526 120.400 -0.048 0.000 2.217 188 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 188 K C 0.641 177.021 176.600 -0.367 0.000 1.051 188 K CA 0.739 56.904 56.287 -0.203 0.000 0.952 188 K CB 0.253 32.600 32.500 -0.255 0.000 0.736 188 K HN 0.134 nan 8.250 nan 0.000 0.453 189 H N -1.170 117.877 119.070 -0.038 0.000 2.693 189 H HA 0.148 4.703 4.556 -0.002 0.000 0.348 189 H C 0.308 175.531 175.328 -0.175 0.000 1.222 189 H CA -0.409 55.558 56.048 -0.135 0.000 1.270 189 H CB 2.101 31.727 29.762 -0.227 0.000 1.798 189 H HN -0.146 nan 8.280 nan 0.000 0.592 190 K N 0.038 120.355 120.400 -0.138 0.000 2.353 190 K HA 0.171 4.490 4.320 -0.002 0.000 0.206 190 K C -0.350 176.106 176.600 -0.240 0.000 1.191 190 K CA 0.322 56.531 56.287 -0.130 0.000 0.897 190 K CB 0.398 32.849 32.500 -0.083 0.000 1.283 190 K HN 0.254 nan 8.250 nan 0.000 0.477 191 V N 2.769 122.460 119.914 -0.372 0.000 2.432 191 V HA 0.324 4.443 4.120 -0.002 0.000 0.275 191 V C -1.081 174.611 176.094 -0.669 0.000 1.043 191 V CA -0.544 61.531 62.300 -0.376 0.000 0.925 191 V CB 0.719 32.408 31.823 -0.222 0.000 0.985 191 V HN 0.121 nan 8.190 nan 0.000 0.466 192 Y N 2.862 122.923 120.300 -0.397 0.000 2.331 192 Y HA 0.743 5.292 4.550 -0.001 0.000 0.334 192 Y C 0.267 176.058 175.900 -0.182 0.000 0.960 192 Y CA -0.442 57.471 58.100 -0.312 0.000 1.130 192 Y CB 2.058 40.169 38.460 -0.582 0.000 1.164 192 Y HN 0.747 nan 8.280 nan 0.000 0.458 193 A N 1.806 124.694 122.820 0.115 0.000 2.435 193 A HA 0.669 4.988 4.320 -0.002 0.000 0.304 193 A C -1.477 176.087 177.584 -0.033 0.000 1.064 193 A CA -0.732 51.332 52.037 0.045 0.000 0.727 193 A CB 1.151 20.129 19.000 -0.036 0.000 1.284 193 A HN 0.831 nan 8.150 nan 0.000 0.415 194 c N 1.825 120.292 118.600 -0.222 0.000 2.264 194 c HA 0.692 5.261 4.570 -0.002 0.000 0.324 194 c C -0.068 173.815 174.090 -0.345 0.000 1.267 194 c CA -0.282 55.706 56.329 -0.569 0.000 1.618 194 c CB -0.493 41.631 42.510 -0.644 0.000 2.278 194 c HN 0.896 nan 8.230 nan 0.000 0.499 195 E N 4.630 124.636 120.200 -0.323 0.000 2.145 195 E HA 0.603 4.952 4.350 -0.002 0.000 0.270 195 E C -1.293 175.182 176.600 -0.208 0.000 0.906 195 E CA -0.389 55.886 56.400 -0.209 0.000 0.761 195 E CB 1.359 30.974 29.700 -0.142 0.000 1.116 195 E HN 0.620 nan 8.360 nan 0.000 0.408 196 V N 3.960 123.767 119.914 -0.180 0.000 2.435 196 V HA 0.364 4.483 4.120 -0.002 0.000 0.290 196 V C -0.118 175.905 176.094 -0.118 0.000 1.030 196 V CA -0.599 61.599 62.300 -0.170 0.000 0.881 196 V CB 1.857 33.561 31.823 -0.197 0.000 0.983 196 V HN 0.733 nan 8.190 nan 0.000 0.445 197 T N 4.121 118.615 114.554 -0.100 0.000 2.786 197 T HA 0.597 4.946 4.350 -0.002 0.000 0.283 197 T C -1.077 173.614 174.700 -0.016 0.000 0.992 197 T CA -0.314 61.751 62.100 -0.058 0.000 0.954 197 T CB 0.550 69.383 68.868 -0.058 0.000 0.934 197 T HN 0.868 nan 8.240 nan 0.000 0.440 198 H N 1.639 120.633 119.070 -0.127 0.000 3.038 198 H HA 0.281 4.837 4.556 -0.001 0.000 0.362 198 H C 0.169 175.456 175.328 -0.067 0.000 1.167 198 H CA -0.745 55.225 56.048 -0.129 0.000 1.197 198 H CB 1.482 31.127 29.762 -0.195 0.000 1.840 198 H HN 0.552 nan 8.280 nan 0.000 0.540 199 Q N 3.013 122.439 119.800 -0.624 0.000 2.294 199 Q HA 0.150 4.489 4.340 -0.002 0.000 0.207 199 Q C -0.144 175.656 176.000 -0.334 0.000 0.887 199 Q CA 0.745 56.314 55.803 -0.390 0.000 0.987 199 Q CB -0.354 28.210 28.738 -0.291 0.000 1.101 199 Q HN 0.730 nan 8.270 nan 0.000 0.447 200 G N 0.546 109.234 108.800 -0.187 0.000 3.738 200 G HA2 0.267 4.226 3.960 -0.002 0.000 0.241 200 G HA3 0.267 4.226 3.960 -0.002 0.000 0.241 200 G C -0.350 174.608 174.900 0.096 0.000 1.068 200 G CA -0.300 44.848 45.100 0.079 0.000 0.899 200 G HN 0.276 nan 8.290 nan 0.000 0.519 201 L N 1.017 122.266 121.223 0.044 0.000 2.381 201 L HA 0.382 4.721 4.340 -0.002 0.000 0.274 201 L C 1.250 178.115 176.870 -0.008 0.000 0.988 201 L CA -0.738 54.115 54.840 0.022 0.000 0.824 201 L CB 2.109 44.178 42.059 0.018 0.000 1.263 201 L HN -0.008 nan 8.230 nan 0.000 0.410 202 S N 0.569 116.263 115.700 -0.010 0.000 2.354 202 S HA -0.129 4.340 4.470 -0.002 0.000 0.219 202 S C 0.811 175.397 174.600 -0.023 0.000 1.035 202 S CA 1.285 59.475 58.200 -0.016 0.000 1.037 202 S CB -0.026 63.166 63.200 -0.013 0.000 0.956 202 S HN 0.644 nan 8.310 nan 0.000 0.428 203 S N 1.317 117.002 115.700 -0.024 0.000 2.503 203 S HA 0.523 4.992 4.470 -0.002 0.000 0.301 203 S C -2.978 171.600 174.600 -0.037 0.000 1.087 203 S CA -2.041 56.141 58.200 -0.030 0.000 1.042 203 S CB 0.775 63.957 63.200 -0.029 0.000 1.043 203 S HN -0.087 nan 8.310 nan 0.000 0.489 204 P HA 0.023 nan 4.420 nan 0.000 0.261 204 P C -1.025 176.235 177.300 -0.067 0.000 1.173 204 P CA -0.068 62.998 63.100 -0.057 0.000 0.760 204 P CB 0.253 31.917 31.700 -0.060 0.000 0.783 205 V N 3.994 123.859 119.914 -0.081 0.000 2.686 205 V HA 0.368 4.488 4.120 -0.002 0.000 0.295 205 V C 0.603 176.628 176.094 -0.114 0.000 1.057 205 V CA 0.178 62.422 62.300 -0.094 0.000 1.012 205 V CB 1.535 33.294 31.823 -0.106 0.000 1.006 205 V HN 0.515 nan 8.190 nan 0.000 0.477 206 T N 4.508 118.998 114.554 -0.107 0.000 2.879 206 T HA 0.455 4.804 4.350 -0.002 0.000 0.290 206 T C -0.671 173.968 174.700 -0.103 0.000 0.993 206 T CA -0.784 61.249 62.100 -0.112 0.000 0.975 206 T CB 1.258 70.073 68.868 -0.088 0.000 0.981 206 T HN 0.464 nan 8.240 nan 0.000 0.439 207 K N 2.263 122.597 120.400 -0.110 0.000 2.270 207 K HA 0.814 5.133 4.320 -0.002 0.000 0.255 207 K C -0.319 176.282 176.600 0.001 0.000 0.936 207 K CA -0.675 55.570 56.287 -0.070 0.000 0.809 207 K CB 2.099 34.537 32.500 -0.103 0.000 1.131 207 K HN 0.823 nan 8.250 nan 0.000 0.427 208 S N 1.149 116.888 115.700 0.066 0.000 2.656 208 S HA 0.840 5.309 4.470 -0.002 0.000 0.273 208 S C -1.062 173.694 174.600 0.260 0.000 1.168 208 S CA -0.885 57.389 58.200 0.123 0.000 0.817 208 S CB 1.297 64.503 63.200 0.011 0.000 1.146 208 S HN 0.510 nan 8.310 nan 0.000 0.475 209 F N -1.057 118.976 119.950 0.138 0.000 2.713 209 F HA 0.687 5.213 4.527 -0.001 0.000 0.311 209 F C -1.548 174.360 175.800 0.180 0.000 1.141 209 F CA -1.093 56.991 58.000 0.141 0.000 0.939 209 F CB 0.982 40.075 39.000 0.156 0.000 1.325 209 F HN 0.672 nan 8.300 nan 0.000 0.453 210 N N 1.570 120.425 118.700 0.258 0.000 2.408 210 N HA 0.318 5.057 4.740 -0.002 0.000 0.280 210 N C 0.503 176.203 175.510 0.317 0.000 1.002 210 N CA -0.964 52.170 53.050 0.140 0.000 0.907 210 N CB 2.262 40.808 38.487 0.098 0.000 1.161 210 N HN 0.757 nan 8.380 nan 0.000 0.488 211 R N 2.675 123.338 120.500 0.272 0.000 2.154 211 R HA -0.121 4.218 4.340 -0.002 0.000 0.248 211 R C 1.112 177.533 176.300 0.203 0.000 1.155 211 R CA 1.259 57.535 56.100 0.292 0.000 0.979 211 R CB -0.530 29.770 30.300 -0.001 0.000 0.869 211 R HN 0.763 nan 8.270 nan 0.000 0.452 272 I N 0.508 121.135 120.570 0.095 0.000 3.578 272 I HA 0.530 4.699 4.170 -0.002 0.000 0.321 272 I C -0.862 175.324 176.117 0.115 0.000 1.510 272 I CA -0.596 60.699 61.300 -0.009 0.000 1.002 272 I CB 0.728 38.604 38.000 -0.207 0.000 1.427 272 I HN 0.282 nan 8.210 nan 0.000 0.575 273 V N 1.593 121.589 119.914 0.137 0.000 2.607 273 V HA 0.337 4.456 4.120 -0.002 0.000 0.289 273 V C 0.106 176.295 176.094 0.159 0.000 1.053 273 V CA -0.033 62.345 62.300 0.130 0.000 0.996 273 V CB 0.906 32.780 31.823 0.085 0.000 0.995 273 V HN 0.291 nan 8.190 nan 0.000 0.476 274 H N 1.088 120.139 119.070 -0.032 0.000 2.495 274 H HA 0.472 5.027 4.556 -0.001 0.000 0.350 274 H C 0.766 176.095 175.328 0.003 0.000 1.202 274 H CA 0.137 56.186 56.048 0.002 0.000 1.322 274 H CB 1.082 30.837 29.762 -0.012 0.000 1.544 274 H HN 0.848 nan 8.280 nan 0.000 0.565 275 S N 0.000 115.749 115.700 0.082 0.000 2.498 275 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 275 S CA 0.000 58.230 58.200 0.050 0.000 1.107 275 S CB 0.000 63.219 63.200 0.031 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517