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 3lpw_1_B DATA FIRST_RESID 3 DATA SEQUENCE MDTPGPPQDL KVKEVTKTSV TLTWDPPLLD GGSKIKNYIV EKRESTRKAY DATA SEQUENCE STVATNCHKT SWKVDQLQEG CSYYFRVLAE NEYGIGLPAE TAESVKASER DATA SEQUENCE PLPPGKITLM DVTRNSVSLS WEKPEHDGGS RILGYIVEMQ TKGSDKWATC DATA SEQUENCE ATVKVTEATI TGLIQGEEYS FRVSAQNEKG ISDPRQLSVP VIAKD 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.253 176.300 -0.078 0.000 1.140 3 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 3 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 4 D N 0.952 121.281 120.400 -0.118 0.000 2.350 4 D HA 0.065 4.704 4.640 -0.002 0.000 0.213 4 D C 0.920 177.208 176.300 -0.022 0.000 1.031 4 D CA 0.869 54.763 54.000 -0.176 0.000 0.861 4 D CB 0.627 41.120 40.800 -0.512 0.000 0.926 4 D HN 0.647 nan 8.370 nan 0.000 0.520 5 T N -1.224 113.334 114.554 0.006 0.000 2.927 5 T HA 0.539 4.888 4.350 -0.002 0.000 0.281 5 T C -2.746 171.968 174.700 0.023 0.000 0.998 5 T CA -1.992 60.132 62.100 0.041 0.000 1.019 5 T CB 1.968 70.856 68.868 0.033 0.000 1.061 5 T HN -0.282 nan 8.240 nan 0.000 0.518 6 P HA 0.362 nan 4.420 nan 0.000 0.274 6 P C 0.594 177.907 177.300 0.022 0.000 1.237 6 P CA -0.224 62.891 63.100 0.025 0.000 0.793 6 P CB 0.203 31.916 31.700 0.022 0.000 0.977 7 G N 1.724 110.542 108.800 0.029 0.000 2.611 7 G HA2 0.334 4.293 3.960 -0.002 0.000 0.273 7 G HA3 0.334 4.293 3.960 -0.002 0.000 0.273 7 G C -2.364 172.555 174.900 0.032 0.000 1.305 7 G CA -1.129 43.987 45.100 0.026 0.000 1.010 7 G HN 0.372 nan 8.290 nan 0.000 0.509 8 P HA 0.239 nan 4.420 nan 0.000 0.275 8 P C -2.631 174.693 177.300 0.040 0.000 1.228 8 P CA -1.222 61.884 63.100 0.009 0.000 0.786 8 P CB 0.734 32.429 31.700 -0.008 0.000 0.927 9 P HA 0.064 nan 4.420 nan 0.000 0.269 9 P C -0.103 177.238 177.300 0.068 0.000 1.217 9 P CA 0.420 63.559 63.100 0.064 0.000 0.783 9 P CB 0.325 31.923 31.700 -0.170 0.000 0.898 10 Q N 1.212 121.090 119.800 0.130 0.000 2.266 10 Q HA 0.170 4.509 4.340 -0.002 0.000 0.261 10 Q C -0.198 175.877 176.000 0.124 0.000 0.985 10 Q CA -0.462 55.403 55.803 0.104 0.000 0.873 10 Q CB 0.915 29.711 28.738 0.096 0.000 1.306 10 Q HN 0.456 nan 8.270 nan 0.000 0.447 11 D N 1.087 121.542 120.400 0.092 0.000 2.689 11 D HA -0.197 4.442 4.640 -0.002 0.000 0.237 11 D C -0.964 175.414 176.300 0.130 0.000 1.148 11 D CA 0.306 54.361 54.000 0.093 0.000 0.656 11 D CB -0.794 40.051 40.800 0.076 0.000 1.050 11 D HN 0.357 nan 8.370 nan 0.000 0.426 12 L N 0.800 122.102 121.223 0.132 0.000 2.477 12 L HA 0.253 4.592 4.340 -0.002 0.000 0.272 12 L C 0.506 177.456 176.870 0.134 0.000 1.157 12 L CA 0.751 55.687 54.840 0.159 0.000 0.889 12 L CB 0.155 42.254 42.059 0.066 0.000 1.158 12 L HN 0.238 nan 8.230 nan 0.000 0.473 13 K N 3.297 123.783 120.400 0.144 0.000 2.555 13 K HA 0.559 4.878 4.320 -0.002 0.000 0.279 13 K C -1.576 175.072 176.600 0.080 0.000 0.986 13 K CA -1.078 55.271 56.287 0.103 0.000 0.880 13 K CB 1.234 33.779 32.500 0.075 0.000 1.474 13 K HN 0.178 nan 8.250 nan 0.000 0.433 14 V N 2.462 122.412 119.914 0.060 0.000 2.455 14 V HA 0.090 4.209 4.120 -0.002 0.000 0.273 14 V C 1.245 177.343 176.094 0.007 0.000 1.045 14 V CA -0.066 62.245 62.300 0.019 0.000 0.976 14 V CB 0.912 32.757 31.823 0.037 0.000 0.993 14 V HN 0.893 nan 8.190 nan 0.000 0.475 15 K N 3.375 123.765 120.400 -0.017 0.000 2.276 15 K HA 0.210 4.529 4.320 -0.002 0.000 0.198 15 K C 0.628 177.211 176.600 -0.028 0.000 1.052 15 K CA 0.473 56.747 56.287 -0.023 0.000 0.984 15 K CB 0.565 33.042 32.500 -0.039 0.000 0.836 15 K HN 0.806 nan 8.250 nan 0.000 0.490 16 E N 0.087 120.265 120.200 -0.037 0.000 2.372 16 E HA 0.273 4.622 4.350 -0.002 0.000 0.279 16 E C -1.855 174.726 176.600 -0.031 0.000 0.946 16 E CA -0.825 55.555 56.400 -0.033 0.000 0.769 16 E CB 2.355 32.029 29.700 -0.043 0.000 1.230 16 E HN -0.110 nan 8.360 nan 0.000 0.442 17 V N 2.134 122.040 119.914 -0.013 0.000 2.709 17 V HA 0.580 4.699 4.120 -0.002 0.000 0.308 17 V C 0.034 176.130 176.094 0.004 0.000 1.062 17 V CA -0.427 61.874 62.300 0.002 0.000 0.901 17 V CB 1.607 33.447 31.823 0.028 0.000 1.003 17 V HN 0.895 nan 8.190 nan 0.000 0.425 18 T N 0.067 114.626 114.554 0.008 0.000 2.831 18 T HA 0.440 4.789 4.350 -0.002 0.000 0.287 18 T C 0.611 175.332 174.700 0.035 0.000 1.070 18 T CA -0.405 61.703 62.100 0.014 0.000 1.010 18 T CB 1.884 70.751 68.868 -0.003 0.000 1.264 18 T HN 0.719 nan 8.240 nan 0.000 0.532 19 K N -0.467 119.960 120.400 0.045 0.000 2.555 19 K HA 0.091 4.410 4.320 -0.002 0.000 0.193 19 K C 0.744 177.379 176.600 0.058 0.000 1.032 19 K CA 0.795 57.125 56.287 0.071 0.000 1.004 19 K CB -0.261 32.299 32.500 0.101 0.000 0.804 19 K HN 0.528 nan 8.250 nan 0.000 0.496 20 T N -0.300 114.271 114.554 0.028 0.000 3.087 20 T HA 0.072 4.421 4.350 -0.002 0.000 0.283 20 T C -0.361 174.331 174.700 -0.012 0.000 0.956 20 T CA -0.008 62.100 62.100 0.013 0.000 0.894 20 T CB 0.820 69.688 68.868 0.001 0.000 1.160 20 T HN 0.410 nan 8.240 nan 0.000 0.532 21 S N 0.149 115.839 115.700 -0.017 0.000 2.588 21 S HA 0.774 5.243 4.470 -0.002 0.000 0.269 21 S C -1.709 172.862 174.600 -0.048 0.000 1.157 21 S CA -0.712 57.462 58.200 -0.043 0.000 0.824 21 S CB 2.066 65.235 63.200 -0.051 0.000 1.126 21 S HN -0.040 nan 8.310 nan 0.000 0.464 22 V N 1.486 121.342 119.914 -0.098 0.000 2.623 22 V HA 0.569 4.688 4.120 -0.002 0.000 0.304 22 V C -0.542 175.428 176.094 -0.207 0.000 1.054 22 V CA -0.450 61.753 62.300 -0.162 0.000 0.882 22 V CB 2.119 33.775 31.823 -0.278 0.000 1.002 22 V HN 1.051 nan 8.190 nan 0.000 0.424 23 T N 6.664 121.131 114.554 -0.145 0.000 2.744 23 T HA 0.623 4.972 4.350 -0.002 0.000 0.291 23 T C -0.198 174.446 174.700 -0.093 0.000 0.957 23 T CA -0.155 61.877 62.100 -0.113 0.000 1.002 23 T CB 0.458 69.269 68.868 -0.094 0.000 0.919 23 T HN 0.335 nan 8.240 nan 0.000 0.468 24 L N 2.562 123.769 121.223 -0.027 0.000 2.334 24 L HA 0.734 5.073 4.340 -0.002 0.000 0.275 24 L C 0.649 177.588 176.870 0.115 0.000 1.036 24 L CA -0.718 54.173 54.840 0.085 0.000 0.807 24 L CB 1.723 43.913 42.059 0.217 0.000 1.231 24 L HN 0.526 nan 8.230 nan 0.000 0.438 25 T N 0.768 115.400 114.554 0.129 0.000 2.909 25 T HA 0.693 5.042 4.350 -0.002 0.000 0.299 25 T C -1.641 173.163 174.700 0.174 0.000 1.073 25 T CA -0.408 61.667 62.100 -0.041 0.000 0.999 25 T CB 1.179 69.988 68.868 -0.097 0.000 1.098 25 T HN 0.651 nan 8.240 nan 0.000 0.477 26 W N 1.902 123.148 121.300 -0.091 0.000 2.961 26 W HA 0.808 5.468 4.660 -0.001 0.000 0.368 26 W C -1.608 174.857 176.519 -0.089 0.000 1.213 26 W CA -0.854 56.435 57.345 -0.093 0.000 1.173 26 W CB 0.452 29.829 29.460 -0.139 0.000 1.487 26 W HN 0.403 nan 8.180 nan 0.000 0.585 27 D N 0.328 120.846 120.400 0.197 0.000 2.423 27 D HA 0.456 5.095 4.640 -0.002 0.000 0.235 27 D C -2.525 173.926 176.300 0.252 0.000 1.011 27 D CA -1.523 52.542 54.000 0.109 0.000 0.963 27 D CB 1.636 42.482 40.800 0.077 0.000 1.349 27 D HN -0.109 nan 8.370 nan 0.000 0.508 28 P HA 0.168 nan 4.420 nan 0.000 0.270 28 P C -2.468 174.969 177.300 0.228 0.000 1.223 28 P CA -0.753 62.535 63.100 0.312 0.000 0.785 28 P CB -0.271 31.573 31.700 0.239 0.000 0.923 29 P HA 0.052 nan 4.420 nan 0.000 0.269 29 P C 0.900 178.261 177.300 0.103 0.000 1.217 29 P CA 0.192 63.376 63.100 0.139 0.000 0.783 29 P CB 0.293 32.066 31.700 0.122 0.000 0.898 30 L N 0.160 121.427 121.223 0.074 0.000 2.083 30 L HA -0.065 4.274 4.340 -0.002 0.000 0.209 30 L C 0.823 177.723 176.870 0.049 0.000 1.083 30 L CA 1.392 56.266 54.840 0.056 0.000 0.752 30 L CB -0.443 41.642 42.059 0.042 0.000 0.899 30 L HN 0.295 nan 8.230 nan 0.000 0.433 31 L N -0.215 121.036 121.223 0.047 0.000 2.386 31 L HA 0.234 4.572 4.340 -0.002 0.000 0.271 31 L C -0.224 176.671 176.870 0.042 0.000 0.993 31 L CA -0.604 54.258 54.840 0.037 0.000 0.819 31 L CB 1.825 43.899 42.059 0.024 0.000 1.294 31 L HN -0.022 nan 8.230 nan 0.000 0.414 32 D N 0.262 120.686 120.400 0.038 0.000 2.363 32 D HA 0.122 4.761 4.640 -0.002 0.000 0.214 32 D C 1.209 177.530 176.300 0.035 0.000 1.093 32 D CA 0.391 54.414 54.000 0.038 0.000 0.837 32 D CB 0.773 41.596 40.800 0.039 0.000 0.948 32 D HN 0.746 nan 8.370 nan 0.000 0.507 33 G N -0.147 108.666 108.800 0.022 0.000 2.148 33 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.254 33 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.254 33 G C 1.191 176.092 174.900 0.001 0.000 0.981 33 G CA 0.452 45.555 45.100 0.006 0.000 0.670 33 G HN 1.404 nan 8.290 nan 0.000 0.528 34 G N -2.409 106.404 108.800 0.021 0.000 2.175 34 G HA2 0.082 4.041 3.960 -0.002 0.000 0.244 34 G HA3 0.082 4.041 3.960 -0.002 0.000 0.244 34 G C 0.153 175.092 174.900 0.065 0.000 0.982 34 G CA 0.625 45.740 45.100 0.025 0.000 0.641 34 G HN 1.821 nan 8.290 nan 0.000 0.527 35 S N 0.467 116.222 115.700 0.093 0.000 2.571 35 S HA 0.535 5.004 4.470 -0.002 0.000 0.284 35 S C -0.054 174.583 174.600 0.062 0.000 1.128 35 S CA -0.926 57.344 58.200 0.117 0.000 0.970 35 S CB 1.808 65.156 63.200 0.247 0.000 1.039 35 S HN 0.419 nan 8.310 nan 0.000 0.485 36 K N 1.937 122.357 120.400 0.034 0.000 2.489 36 K HA 0.142 4.461 4.320 -0.002 0.000 0.278 36 K C -0.192 176.400 176.600 -0.012 0.000 1.000 36 K CA 0.276 56.570 56.287 0.010 0.000 1.012 36 K CB 0.275 32.775 32.500 0.001 0.000 0.903 36 K HN 0.531 nan 8.250 nan 0.000 0.485 37 I N 3.859 124.411 120.570 -0.030 0.000 2.598 37 I HA -0.102 4.067 4.170 -0.002 0.000 0.284 37 I C 1.454 177.512 176.117 -0.099 0.000 1.140 37 I CA 0.518 61.762 61.300 -0.094 0.000 1.420 37 I CB 0.458 38.361 38.000 -0.161 0.000 1.387 37 I HN 0.537 nan 8.210 nan 0.000 0.553 38 K N 5.018 125.360 120.400 -0.097 0.000 2.308 38 K HA 0.126 4.445 4.320 -0.002 0.000 0.197 38 K C 0.089 176.692 176.600 0.004 0.000 1.049 38 K CA 0.433 56.690 56.287 -0.051 0.000 0.991 38 K CB 0.131 32.607 32.500 -0.041 0.000 0.836 38 K HN 0.790 nan 8.250 nan 0.000 0.500 39 N N -0.917 117.732 118.700 -0.085 0.000 3.185 39 N HA 0.073 4.812 4.740 -0.002 0.000 0.238 39 N C -1.640 173.707 175.510 -0.271 0.000 1.451 39 N CA -0.647 52.386 53.050 -0.028 0.000 0.888 39 N CB 0.703 39.234 38.487 0.074 0.000 1.413 39 N HN -0.219 nan 8.380 nan 0.000 0.511 40 Y N -0.031 120.319 120.300 0.084 0.000 2.487 40 Y HA 0.639 5.187 4.550 -0.002 0.000 0.337 40 Y C 0.248 176.082 175.900 -0.110 0.000 1.076 40 Y CA -0.696 57.416 58.100 0.019 0.000 1.115 40 Y CB 1.699 40.259 38.460 0.167 0.000 1.235 40 Y HN 0.368 nan 8.280 nan 0.000 0.468 41 I N 2.696 123.262 120.570 -0.006 0.000 2.404 41 I HA 0.437 4.606 4.170 -0.002 0.000 0.293 41 I C -1.073 174.925 176.117 -0.199 0.000 0.992 41 I CA -0.897 60.327 61.300 -0.127 0.000 1.149 41 I CB 1.413 39.349 38.000 -0.107 0.000 1.315 41 I HN 0.200 nan 8.210 nan 0.000 0.446 42 V N 6.184 125.936 119.914 -0.270 0.000 2.459 42 V HA 0.475 4.594 4.120 -0.002 0.000 0.295 42 V C -0.203 175.813 176.094 -0.131 0.000 1.029 42 V CA -0.566 61.576 62.300 -0.263 0.000 0.874 42 V CB 1.738 33.325 31.823 -0.393 0.000 0.985 42 V HN 0.722 nan 8.190 nan 0.000 0.438 43 E N 3.472 123.666 120.200 -0.010 0.000 2.393 43 E HA 0.635 4.984 4.350 -0.002 0.000 0.273 43 E C -1.320 175.492 176.600 0.354 0.000 0.918 43 E CA -1.115 55.362 56.400 0.128 0.000 0.773 43 E CB 3.309 33.054 29.700 0.076 0.000 1.275 43 E HN 0.754 nan 8.360 nan 0.000 0.451 44 K N 0.666 121.283 120.400 0.360 0.000 2.443 44 K HA 0.674 4.993 4.320 -0.002 0.000 0.251 44 K C -0.852 175.776 176.600 0.047 0.000 0.972 44 K CA -1.039 55.388 56.287 0.233 0.000 0.833 44 K CB 2.685 35.299 32.500 0.191 0.000 1.317 44 K HN 0.386 nan 8.250 nan 0.000 0.441 45 R N 1.759 122.115 120.500 -0.240 0.000 2.539 45 R HA 0.088 4.427 4.340 -0.002 0.000 0.295 45 R C -0.988 175.187 176.300 -0.208 0.000 1.138 45 R CA -0.453 55.410 56.100 -0.394 0.000 0.936 45 R CB 1.548 31.239 30.300 -1.016 0.000 1.182 45 R HN 0.835 nan 8.270 nan 0.000 0.459 46 E N 1.938 122.042 120.200 -0.161 0.000 2.413 46 E HA -0.042 4.307 4.350 -0.002 0.000 0.263 46 E C 0.503 176.921 176.600 -0.303 0.000 1.015 46 E CA 0.609 56.735 56.400 -0.457 0.000 0.916 46 E CB 1.127 30.597 29.700 -0.382 0.000 0.947 46 E HN 0.779 nan 8.360 nan 0.000 0.440 47 S N 1.921 117.433 115.700 -0.312 0.000 2.465 47 S HA -0.185 4.284 4.470 -0.002 0.000 0.241 47 S C 1.603 176.148 174.600 -0.092 0.000 1.000 47 S CA 1.721 59.859 58.200 -0.102 0.000 0.964 47 S CB -0.406 62.739 63.200 -0.091 0.000 0.763 47 S HN 0.628 nan 8.310 nan 0.000 0.512 48 T N -1.372 113.104 114.554 -0.131 0.000 3.060 48 T HA 0.283 4.632 4.350 -0.002 0.000 0.249 48 T C 0.875 175.519 174.700 -0.093 0.000 1.079 48 T CA -0.554 61.489 62.100 -0.095 0.000 1.013 48 T CB -0.076 68.740 68.868 -0.086 0.000 0.975 48 T HN 0.113 nan 8.240 nan 0.000 0.518 49 R N 1.466 121.896 120.500 -0.116 0.000 2.615 49 R HA 0.384 4.723 4.340 -0.002 0.000 0.270 49 R C 0.595 176.824 176.300 -0.118 0.000 1.081 49 R CA -0.375 55.661 56.100 -0.106 0.000 1.154 49 R CB 0.523 30.754 30.300 -0.114 0.000 1.063 49 R HN 0.131 nan 8.270 nan 0.000 0.519 50 K N -0.076 120.269 120.400 -0.092 0.000 2.414 50 K HA 0.354 4.673 4.320 -0.002 0.000 0.204 50 K C -0.291 176.268 176.600 -0.070 0.000 1.026 50 K CA -0.100 56.138 56.287 -0.081 0.000 1.108 50 K CB 1.007 33.476 32.500 -0.053 0.000 0.855 50 K HN 0.596 nan 8.250 nan 0.000 0.517 51 A N 0.033 122.801 122.820 -0.087 0.000 2.612 51 A HA 0.591 4.910 4.320 -0.002 0.000 0.293 51 A C -1.623 175.917 177.584 -0.072 0.000 1.075 51 A CA -0.770 51.250 52.037 -0.028 0.000 0.680 51 A CB 0.565 19.573 19.000 0.012 0.000 1.279 51 A HN 0.077 nan 8.150 nan 0.000 0.411 52 Y N 0.840 121.126 120.300 -0.024 0.000 2.326 52 Y HA 0.483 5.031 4.550 -0.002 0.000 0.333 52 Y C 1.107 177.006 175.900 -0.002 0.000 1.240 52 Y CA 0.879 58.972 58.100 -0.011 0.000 1.365 52 Y CB 1.349 39.799 38.460 -0.016 0.000 1.289 52 Y HN 0.574 nan 8.280 nan 0.000 0.548 53 S N 0.632 116.425 115.700 0.154 0.000 2.532 53 S HA 0.383 4.852 4.470 -0.002 0.000 0.301 53 S C -0.608 174.054 174.600 0.104 0.000 1.083 53 S CA -1.006 57.255 58.200 0.102 0.000 1.025 53 S CB 1.258 64.502 63.200 0.073 0.000 1.056 53 S HN 0.556 nan 8.310 nan 0.000 0.494 54 T N 2.175 116.763 114.554 0.057 0.000 2.851 54 T HA 0.210 4.559 4.350 -0.002 0.000 0.298 54 T C 1.172 175.880 174.700 0.014 0.000 0.977 54 T CA -0.367 61.744 62.100 0.018 0.000 1.126 54 T CB 0.900 69.760 68.868 -0.012 0.000 0.916 54 T HN 0.360 nan 8.240 nan 0.000 0.529 55 V N 1.586 121.487 119.914 -0.022 0.000 2.788 55 V HA 0.468 4.587 4.120 -0.002 0.000 0.241 55 V C 0.867 176.888 176.094 -0.122 0.000 1.083 55 V CA 0.789 63.079 62.300 -0.017 0.000 1.103 55 V CB -0.010 31.827 31.823 0.022 0.000 0.800 55 V HN 1.020 nan 8.190 nan 0.000 0.476 56 A N -0.351 122.280 122.820 -0.316 0.000 2.547 56 A HA 0.581 4.900 4.320 -0.002 0.000 0.297 56 A C 0.243 177.610 177.584 -0.362 0.000 1.056 56 A CA 0.484 52.245 52.037 -0.461 0.000 0.688 56 A CB 1.415 19.683 19.000 -1.221 0.000 1.282 56 A HN 0.251 nan 8.150 nan 0.000 0.400 57 T N -1.978 112.430 114.554 -0.242 0.000 3.044 57 T HA 0.198 4.547 4.350 -0.002 0.000 0.260 57 T C 0.122 174.729 174.700 -0.155 0.000 1.019 57 T CA 0.269 62.270 62.100 -0.164 0.000 0.921 57 T CB -0.090 68.724 68.868 -0.090 0.000 1.053 57 T HN 0.395 nan 8.240 nan 0.000 0.533 58 N N 1.283 119.850 118.700 -0.221 0.000 2.541 58 N HA 0.245 4.984 4.740 -0.002 0.000 0.297 58 N C -0.813 174.369 175.510 -0.546 0.000 1.503 58 N CA -0.336 52.554 53.050 -0.267 0.000 0.919 58 N CB 0.533 38.948 38.487 -0.119 0.000 1.305 58 N HN 0.399 nan 8.380 nan 0.000 0.501 59 C N 0.573 119.664 119.300 -0.347 0.000 2.499 59 C HA 0.248 4.707 4.460 -0.002 0.000 0.386 59 C C 1.310 176.335 174.990 0.059 0.000 1.293 59 C CA -0.030 58.935 59.018 -0.088 0.000 1.884 59 C CB -1.002 26.752 27.740 0.023 0.000 2.509 59 C HN 0.564 nan 8.230 nan 0.000 0.566 60 H N 2.504 121.768 119.070 0.324 0.000 2.755 60 H HA 0.287 4.842 4.556 -0.002 0.000 0.273 60 H C 0.170 175.646 175.328 0.246 0.000 1.055 60 H CA -0.132 56.061 56.048 0.242 0.000 1.191 60 H CB 0.351 30.203 29.762 0.151 0.000 1.536 60 H HN 0.463 nan 8.280 nan 0.000 0.529 61 K N 0.716 121.316 120.400 0.334 0.000 2.400 61 K HA 0.207 4.526 4.320 -0.002 0.000 0.246 61 K C 0.371 176.905 176.600 -0.111 0.000 0.995 61 K CA -0.513 55.849 56.287 0.124 0.000 0.840 61 K CB 1.415 33.927 32.500 0.020 0.000 1.293 61 K HN 0.031 nan 8.250 nan 0.000 0.445 62 T N -2.121 112.146 114.554 -0.479 0.000 3.624 62 T HA 0.217 4.566 4.350 -0.002 0.000 0.231 62 T C 0.196 173.782 174.700 -1.858 0.000 0.865 62 T CA -0.226 60.973 62.100 -1.501 0.000 0.926 62 T CB -0.447 67.757 68.868 -1.107 0.000 1.189 62 T HN 0.322 nan 8.240 nan 0.000 0.640 63 S N 0.314 115.254 115.700 -1.266 0.000 2.552 63 S HA 0.613 5.082 4.470 -0.002 0.000 0.272 63 S C -2.435 172.137 174.600 -0.046 0.000 1.150 63 S CA -0.880 56.903 58.200 -0.696 0.000 0.849 63 S CB 1.599 64.574 63.200 -0.375 0.000 1.113 63 S HN 0.587 nan 8.310 nan 0.000 0.458 64 W N 3.995 125.272 121.300 -0.039 0.000 3.479 64 W HA 0.378 5.037 4.660 -0.001 0.000 0.304 64 W C -1.923 174.589 176.519 -0.011 0.000 1.243 64 W CA -0.574 56.800 57.345 0.049 0.000 1.202 64 W CB 1.674 31.250 29.460 0.194 0.000 1.346 64 W HN 0.781 nan 8.180 nan 0.000 0.539 65 K N 4.447 124.604 120.400 -0.405 0.000 2.268 65 K HA 0.408 4.727 4.320 -0.002 0.000 0.276 65 K C -0.945 175.592 176.600 -0.105 0.000 1.080 65 K CA -0.267 55.876 56.287 -0.240 0.000 0.910 65 K CB 0.989 33.321 32.500 -0.280 0.000 1.163 65 K HN 0.227 nan 8.250 nan 0.000 0.465 66 V N 5.599 125.565 119.914 0.086 0.000 2.427 66 V HA 0.051 4.170 4.120 -0.002 0.000 0.268 66 V C -0.031 176.089 176.094 0.044 0.000 1.046 66 V CA -0.309 62.099 62.300 0.179 0.000 0.970 66 V CB 0.462 32.370 31.823 0.142 0.000 1.001 66 V HN 0.894 nan 8.190 nan 0.000 0.476 67 D N 2.617 123.052 120.400 0.059 0.000 2.666 67 D HA 0.366 5.005 4.640 -0.002 0.000 0.252 67 D C 0.065 176.377 176.300 0.019 0.000 1.143 67 D CA -0.866 53.138 54.000 0.008 0.000 1.096 67 D CB 0.310 41.100 40.800 -0.016 0.000 1.260 67 D HN 0.344 nan 8.370 nan 0.000 0.633 68 Q N -1.009 118.797 119.800 0.010 0.000 2.481 68 Q HA -0.176 4.163 4.340 -0.002 0.000 0.272 68 Q C -0.533 175.477 176.000 0.016 0.000 1.157 68 Q CA 0.265 56.081 55.803 0.022 0.000 0.935 68 Q CB -1.760 27.001 28.738 0.039 0.000 1.338 68 Q HN 0.451 nan 8.270 nan 0.000 0.494 69 L N 0.299 121.507 121.223 -0.026 0.000 2.453 69 L HA 0.192 4.531 4.340 -0.002 0.000 0.261 69 L C 0.890 177.817 176.870 0.095 0.000 1.179 69 L CA 0.030 54.832 54.840 -0.063 0.000 0.813 69 L CB 0.461 42.366 42.059 -0.257 0.000 1.110 69 L HN 0.191 nan 8.230 nan 0.000 0.466 70 Q N 2.177 122.126 119.800 0.248 0.000 2.294 70 Q HA 0.088 4.427 4.340 -0.002 0.000 0.257 70 Q C -0.227 175.890 176.000 0.194 0.000 0.955 70 Q CA -0.401 55.521 55.803 0.198 0.000 0.936 70 Q CB 0.908 29.755 28.738 0.181 0.000 1.188 70 Q HN 0.483 nan 8.270 nan 0.000 0.420 71 E N 2.988 123.267 120.200 0.131 0.000 2.652 71 E HA -0.045 4.304 4.350 -0.002 0.000 0.255 71 E C 0.564 177.229 176.600 0.108 0.000 0.952 71 E CA 1.194 57.668 56.400 0.124 0.000 0.947 71 E CB -0.011 29.761 29.700 0.120 0.000 0.912 71 E HN 0.950 nan 8.360 nan 0.000 0.489 72 G N 3.159 112.020 108.800 0.102 0.000 2.205 72 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.261 72 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.261 72 G C 0.319 175.240 174.900 0.036 0.000 0.980 72 G CA 0.127 45.263 45.100 0.059 0.000 0.632 72 G HN 0.663 nan 8.290 nan 0.000 0.533 73 C N 1.198 120.533 119.300 0.059 0.000 2.520 73 C HA 0.737 5.196 4.460 -0.002 0.000 0.376 73 C C 1.100 176.024 174.990 -0.111 0.000 1.268 73 C CA 0.085 59.058 59.018 -0.074 0.000 2.414 73 C CB 1.325 28.974 27.740 -0.152 0.000 2.521 73 C HN 0.530 nan 8.230 nan 0.000 0.618 74 S N 0.195 115.705 115.700 -0.318 0.000 2.537 74 S HA 0.727 5.196 4.470 -0.002 0.000 0.301 74 S C -1.413 172.847 174.600 -0.568 0.000 1.092 74 S CA -0.263 57.778 58.200 -0.266 0.000 1.048 74 S CB 0.807 63.887 63.200 -0.200 0.000 1.053 74 S HN 0.640 nan 8.310 nan 0.000 0.501 75 Y N 0.326 120.468 120.300 -0.263 0.000 2.492 75 Y HA 0.505 5.054 4.550 -0.002 0.000 0.346 75 Y C -0.885 174.613 175.900 -0.670 0.000 0.997 75 Y CA -0.918 56.916 58.100 -0.443 0.000 1.025 75 Y CB 1.174 39.328 38.460 -0.510 0.000 1.263 75 Y HN 0.581 nan 8.280 nan 0.000 0.454 76 Y N 1.356 121.423 120.300 -0.388 0.000 2.496 76 Y HA 0.682 5.232 4.550 -0.001 0.000 0.331 76 Y C -0.851 174.741 175.900 -0.514 0.000 1.140 76 Y CA -1.065 56.873 58.100 -0.269 0.000 1.166 76 Y CB 1.252 39.664 38.460 -0.080 0.000 1.249 76 Y HN 0.366 nan 8.280 nan 0.000 0.479 77 F N 0.280 120.494 119.950 0.441 0.000 2.599 77 F HA 0.708 5.234 4.527 -0.001 0.000 0.311 77 F C -0.510 175.409 175.800 0.198 0.000 1.076 77 F CA -1.237 56.966 58.000 0.340 0.000 0.937 77 F CB 2.162 41.266 39.000 0.173 0.000 1.282 77 F HN 0.344 nan 8.300 nan 0.000 0.460 78 R N 0.329 120.923 120.500 0.158 0.000 2.740 78 R HA 0.948 5.287 4.340 -0.002 0.000 0.273 78 R C -2.471 173.693 176.300 -0.225 0.000 0.998 78 R CA -0.943 55.062 56.100 -0.159 0.000 0.900 78 R CB 2.081 32.067 30.300 -0.523 0.000 1.223 78 R HN 0.449 nan 8.270 nan 0.000 0.466 79 V N 2.777 122.491 119.914 -0.333 0.000 2.709 79 V HA 0.500 4.619 4.120 -0.002 0.000 0.308 79 V C -0.992 174.905 176.094 -0.329 0.000 1.062 79 V CA -0.855 61.157 62.300 -0.480 0.000 0.901 79 V CB 1.751 32.941 31.823 -1.056 0.000 1.003 79 V HN 0.582 nan 8.190 nan 0.000 0.425 80 L N 3.321 124.421 121.223 -0.206 0.000 2.362 80 L HA 0.913 5.252 4.340 -0.002 0.000 0.271 80 L C 0.247 177.134 176.870 0.029 0.000 1.002 80 L CA -0.472 54.312 54.840 -0.094 0.000 0.818 80 L CB 1.918 43.916 42.059 -0.101 0.000 1.298 80 L HN 0.750 nan 8.230 nan 0.000 0.420 81 A N 1.518 124.367 122.820 0.048 0.000 2.306 81 A HA 0.694 5.013 4.320 -0.002 0.000 0.314 81 A C -0.531 177.006 177.584 -0.079 0.000 1.164 81 A CA -0.338 51.683 52.037 -0.026 0.000 0.822 81 A CB 0.850 19.865 19.000 0.026 0.000 1.130 81 A HN 0.760 nan 8.150 nan 0.000 0.496 82 E N 1.543 121.659 120.200 -0.140 0.000 2.222 82 E HA 0.455 4.804 4.350 -0.002 0.000 0.267 82 E C -0.844 175.708 176.600 -0.081 0.000 0.884 82 E CA -0.733 55.617 56.400 -0.084 0.000 0.764 82 E CB 1.136 30.793 29.700 -0.072 0.000 1.169 82 E HN 0.848 nan 8.360 nan 0.000 0.413 83 N N 1.482 120.161 118.700 -0.035 0.000 3.091 83 N HA 0.074 4.813 4.740 -0.002 0.000 0.329 83 N C 0.493 175.971 175.510 -0.053 0.000 1.430 83 N CA -0.379 52.655 53.050 -0.028 0.000 0.755 83 N CB 0.055 38.557 38.487 0.024 0.000 1.626 83 N HN 0.599 nan 8.380 nan 0.000 0.614 84 E N -1.381 118.748 120.200 -0.119 0.000 2.333 84 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 84 E C 0.204 176.577 176.600 -0.377 0.000 1.007 84 E CA 1.246 57.479 56.400 -0.279 0.000 0.845 84 E CB -0.535 28.919 29.700 -0.411 0.000 0.766 84 E HN 0.605 nan 8.360 nan 0.000 0.507 85 Y N 0.614 120.903 120.300 -0.020 0.000 2.457 85 Y HA 0.355 4.904 4.550 -0.002 0.000 0.263 85 Y C 1.183 177.071 175.900 -0.019 0.000 1.164 85 Y CA 0.381 58.471 58.100 -0.017 0.000 1.274 85 Y CB 1.376 39.827 38.460 -0.015 0.000 1.097 85 Y HN 0.269 nan 8.280 nan 0.000 0.523 86 G N -0.043 108.801 108.800 0.073 0.000 2.270 86 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.268 86 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.268 86 G C -1.403 173.506 174.900 0.015 0.000 1.312 86 G CA -0.985 44.135 45.100 0.035 0.000 1.050 86 G HN -0.055 nan 8.290 nan 0.000 0.474 87 I N 1.558 122.129 120.570 0.001 0.000 2.460 87 I HA 0.591 4.760 4.170 -0.002 0.000 0.298 87 I C 1.285 177.395 176.117 -0.012 0.000 0.989 87 I CA -0.342 60.949 61.300 -0.016 0.000 1.173 87 I CB 1.680 39.662 38.000 -0.030 0.000 1.338 87 I HN 0.828 nan 8.210 nan 0.000 0.456 88 G N 5.115 113.905 108.800 -0.016 0.000 2.557 88 G HA2 0.561 4.520 3.960 -0.002 0.000 0.292 88 G HA3 0.561 4.520 3.960 -0.002 0.000 0.292 88 G C -0.272 174.610 174.900 -0.030 0.000 1.237 88 G CA -0.763 44.328 45.100 -0.014 0.000 0.978 88 G HN 0.425 nan 8.290 nan 0.000 0.498 89 L N 1.470 122.676 121.223 -0.029 0.000 2.436 89 L HA 0.266 4.605 4.340 -0.002 0.000 0.265 89 L C -1.594 175.238 176.870 -0.064 0.000 1.168 89 L CA -1.488 53.325 54.840 -0.045 0.000 0.815 89 L CB 1.155 43.193 42.059 -0.035 0.000 1.109 89 L HN 0.325 nan 8.230 nan 0.000 0.462 90 P HA 0.195 nan 4.420 nan 0.000 0.277 90 P C -1.213 176.020 177.300 -0.113 0.000 1.240 90 P CA -0.495 62.523 63.100 -0.137 0.000 0.798 90 P CB 1.122 32.700 31.700 -0.203 0.000 0.979 91 A N 2.151 124.890 122.820 -0.135 0.000 2.306 91 A HA 0.483 4.801 4.320 -0.002 0.000 0.314 91 A C -0.107 177.419 177.584 -0.097 0.000 1.164 91 A CA -0.435 51.544 52.037 -0.097 0.000 0.822 91 A CB 0.446 19.384 19.000 -0.103 0.000 1.130 91 A HN 0.548 nan 8.150 nan 0.000 0.496 92 E N 0.696 120.879 120.200 -0.027 0.000 2.293 92 E HA 0.407 4.756 4.350 -0.002 0.000 0.270 92 E C -0.671 176.003 176.600 0.123 0.000 0.879 92 E CA -0.741 55.680 56.400 0.036 0.000 0.756 92 E CB 1.992 31.708 29.700 0.027 0.000 1.208 92 E HN 0.771 nan 8.360 nan 0.000 0.428 93 T N -0.832 113.856 114.554 0.225 0.000 2.916 93 T HA 0.244 4.593 4.350 -0.002 0.000 0.303 93 T C 0.981 175.853 174.700 0.286 0.000 1.025 93 T CA -0.126 62.126 62.100 0.253 0.000 1.142 93 T CB 1.420 70.482 68.868 0.323 0.000 0.947 93 T HN 0.529 nan 8.240 nan 0.000 0.544 94 A N 2.521 125.466 122.820 0.208 0.000 1.930 94 A HA 0.186 4.505 4.320 -0.002 0.000 0.215 94 A C 0.913 178.665 177.584 0.279 0.000 1.176 94 A CA 0.578 52.734 52.037 0.198 0.000 0.632 94 A CB -0.306 18.767 19.000 0.122 0.000 0.819 94 A HN 0.822 nan 8.150 nan 0.000 0.445 95 E N -0.083 120.238 120.200 0.202 0.000 2.207 95 E HA 0.459 4.808 4.350 -0.002 0.000 0.270 95 E C -0.101 176.425 176.600 -0.124 0.000 0.927 95 E CA -0.124 56.344 56.400 0.113 0.000 0.799 95 E CB 1.672 31.407 29.700 0.058 0.000 1.172 95 E HN 0.370 nan 8.360 nan 0.000 0.404 96 S N 0.671 116.077 115.700 -0.489 0.000 2.584 96 S HA 0.417 4.886 4.470 -0.002 0.000 0.270 96 S C 0.182 174.641 174.600 -0.234 0.000 1.346 96 S CA -0.811 56.945 58.200 -0.741 0.000 1.018 96 S CB 0.586 63.246 63.200 -0.899 0.000 0.899 96 S HN 0.446 nan 8.310 nan 0.000 0.542 97 V N -0.752 119.103 119.914 -0.100 0.000 2.680 97 V HA 0.647 4.766 4.120 -0.002 0.000 0.309 97 V C -0.374 175.770 176.094 0.082 0.000 1.052 97 V CA -1.154 61.170 62.300 0.040 0.000 0.908 97 V CB 1.429 33.338 31.823 0.143 0.000 1.001 97 V HN 1.066 nan 8.190 nan 0.000 0.431 98 K N 3.258 123.697 120.400 0.065 0.000 2.227 98 K HA 0.682 5.001 4.320 -0.002 0.000 0.280 98 K C 0.255 176.934 176.600 0.132 0.000 1.041 98 K CA -0.182 56.154 56.287 0.082 0.000 0.905 98 K CB 1.418 33.937 32.500 0.032 0.000 1.068 98 K HN 1.151 nan 8.250 nan 0.000 0.470 99 A N 3.806 126.747 122.820 0.201 0.000 2.785 99 A HA 0.204 4.523 4.320 -0.002 0.000 0.294 99 A C -0.407 177.245 177.584 0.114 0.000 1.597 99 A CA 0.126 52.266 52.037 0.171 0.000 1.283 99 A CB -0.750 18.386 19.000 0.228 0.000 1.088 99 A HN 0.769 nan 8.150 nan 0.000 0.568 100 S N 1.208 116.957 115.700 0.082 0.000 2.643 100 S HA 0.792 5.261 4.470 -0.002 0.000 0.270 100 S C -0.955 173.675 174.600 0.050 0.000 1.166 100 S CA -0.345 57.895 58.200 0.067 0.000 0.815 100 S CB 1.417 64.645 63.200 0.048 0.000 1.139 100 S HN 0.987 nan 8.310 nan 0.000 0.472 101 E N -0.033 120.195 120.200 0.046 0.000 2.460 101 E HA 0.478 4.826 4.350 -0.002 0.000 0.277 101 E C -0.793 175.820 176.600 0.021 0.000 1.010 101 E CA -1.406 55.013 56.400 0.031 0.000 0.838 101 E CB 1.044 30.765 29.700 0.035 0.000 1.448 101 E HN 0.906 nan 8.360 nan 0.000 0.462 102 R N -0.127 120.379 120.500 0.009 0.000 2.784 102 R HA 0.285 4.624 4.340 -0.002 0.000 0.266 102 R C -2.285 174.020 176.300 0.009 0.000 1.044 102 R CA -1.044 55.053 56.100 -0.004 0.000 1.151 102 R CB -0.602 29.691 30.300 -0.013 0.000 1.037 102 R HN 0.214 nan 8.270 nan 0.000 0.478 103 P HA 0.079 nan 4.420 nan 0.000 0.274 103 P C -0.182 177.135 177.300 0.030 0.000 1.246 103 P CA -0.397 62.708 63.100 0.008 0.000 0.795 103 P CB 0.470 32.157 31.700 -0.021 0.000 1.006 104 L N 1.876 123.135 121.223 0.060 0.000 2.474 104 L HA 0.236 4.575 4.340 -0.002 0.000 0.259 104 L C -1.908 174.987 176.870 0.042 0.000 1.232 104 L CA -1.673 53.199 54.840 0.054 0.000 0.821 104 L CB -0.480 41.627 42.059 0.079 0.000 1.108 104 L HN 0.247 nan 8.230 nan 0.000 0.495 105 P HA 0.207 nan 4.420 nan 0.000 0.274 105 P C -2.516 174.818 177.300 0.057 0.000 1.246 105 P CA -1.255 61.856 63.100 0.018 0.000 0.795 105 P CB -0.023 31.670 31.700 -0.013 0.000 1.006 106 P HA 0.052 nan 4.420 nan 0.000 0.270 106 P C 0.575 177.923 177.300 0.081 0.000 1.227 106 P CA 0.288 63.452 63.100 0.107 0.000 0.788 106 P CB 0.172 31.847 31.700 -0.042 0.000 0.926 107 G N 0.425 109.298 108.800 0.121 0.000 2.516 107 G HA2 0.126 4.085 3.960 -0.002 0.000 0.276 107 G HA3 0.126 4.085 3.960 -0.002 0.000 0.276 107 G C -0.427 174.530 174.900 0.095 0.000 1.390 107 G CA -0.514 44.642 45.100 0.093 0.000 1.050 107 G HN 0.507 nan 8.290 nan 0.000 0.519 108 K N -0.201 120.246 120.400 0.079 0.000 2.484 108 K HA -0.001 4.317 4.320 -0.002 0.000 0.280 108 K C 0.104 176.772 176.600 0.114 0.000 1.013 108 K CA -0.242 56.090 56.287 0.076 0.000 1.029 108 K CB 0.097 32.632 32.500 0.059 0.000 0.902 108 K HN 0.081 nan 8.250 nan 0.000 0.481 109 I N 4.358 124.994 120.570 0.111 0.000 2.396 109 I HA 0.065 4.234 4.170 -0.002 0.000 0.289 109 I C 0.281 176.470 176.117 0.119 0.000 1.056 109 I CA 0.095 61.486 61.300 0.152 0.000 1.365 109 I CB 0.533 38.608 38.000 0.124 0.000 1.407 109 I HN 0.546 nan 8.210 nan 0.000 0.509 110 T N 7.079 121.698 114.554 0.109 0.000 2.823 110 T HA 0.388 4.737 4.350 -0.002 0.000 0.279 110 T C -0.113 174.615 174.700 0.046 0.000 0.998 110 T CA -0.563 61.575 62.100 0.063 0.000 0.994 110 T CB 1.826 70.713 68.868 0.031 0.000 0.960 110 T HN 0.276 nan 8.240 nan 0.000 0.448 111 L N 4.555 125.803 121.223 0.042 0.000 2.433 111 L HA 0.248 4.587 4.340 -0.002 0.000 0.275 111 L C 1.044 177.914 176.870 0.000 0.000 1.128 111 L CA 0.280 55.134 54.840 0.024 0.000 0.875 111 L CB 0.207 42.294 42.059 0.046 0.000 1.171 111 L HN 0.668 nan 8.230 nan 0.000 0.463 112 M N 1.857 121.442 119.600 -0.024 0.000 2.447 112 M HA 0.214 4.693 4.480 -0.002 0.000 0.266 112 M C 0.082 176.365 176.300 -0.027 0.000 1.120 112 M CA 0.546 55.826 55.300 -0.034 0.000 1.166 112 M CB -0.563 32.001 32.600 -0.060 0.000 1.349 112 M HN 0.660 nan 8.290 nan 0.000 0.463 113 D N -1.190 119.193 120.400 -0.028 0.000 2.663 113 D HA 0.486 5.125 4.640 -0.002 0.000 0.233 113 D C -1.731 174.562 176.300 -0.012 0.000 1.240 113 D CA -0.247 53.742 54.000 -0.019 0.000 0.774 113 D CB 2.333 43.116 40.800 -0.027 0.000 1.443 113 D HN -0.183 nan 8.370 nan 0.000 0.441 114 V N 1.680 121.597 119.914 0.005 0.000 2.733 114 V HA 0.740 4.859 4.120 -0.002 0.000 0.306 114 V C 0.079 176.186 176.094 0.022 0.000 1.084 114 V CA -0.481 61.832 62.300 0.022 0.000 0.905 114 V CB 1.586 33.437 31.823 0.047 0.000 1.010 114 V HN 0.820 nan 8.190 nan 0.000 0.424 115 T N 0.864 115.433 114.554 0.024 0.000 2.858 115 T HA 0.467 4.816 4.350 -0.002 0.000 0.285 115 T C 1.050 175.774 174.700 0.041 0.000 1.052 115 T CA -0.401 61.714 62.100 0.025 0.000 1.009 115 T CB 1.752 70.627 68.868 0.013 0.000 1.241 115 T HN 0.715 nan 8.240 nan 0.000 0.542 116 R N 0.736 121.259 120.500 0.038 0.000 2.200 116 R HA -0.006 4.333 4.340 -0.002 0.000 0.234 116 R C 0.691 177.027 176.300 0.059 0.000 1.127 116 R CA 1.945 58.075 56.100 0.049 0.000 0.989 116 R CB -0.757 29.566 30.300 0.038 0.000 0.869 116 R HN 0.709 nan 8.270 nan 0.000 0.459 117 N N -0.090 118.635 118.700 0.042 0.000 2.184 117 N HA 0.053 4.792 4.740 -0.002 0.000 0.234 117 N C -1.193 174.322 175.510 0.009 0.000 1.282 117 N CA 0.010 53.081 53.050 0.035 0.000 0.877 117 N CB 1.615 40.118 38.487 0.027 0.000 1.184 117 N HN 0.272 nan 8.380 nan 0.000 0.510 118 S N -0.886 114.817 115.700 0.005 0.000 2.570 118 S HA 0.662 5.131 4.470 -0.002 0.000 0.270 118 S C -1.331 173.252 174.600 -0.028 0.000 1.149 118 S CA -0.641 57.544 58.200 -0.025 0.000 0.837 118 S CB 2.060 65.244 63.200 -0.026 0.000 1.124 118 S HN -0.182 nan 8.310 nan 0.000 0.465 119 V N 1.799 121.662 119.914 -0.084 0.000 2.638 119 V HA 0.664 4.782 4.120 -0.002 0.000 0.306 119 V C -0.508 175.472 176.094 -0.190 0.000 1.052 119 V CA -0.541 61.682 62.300 -0.127 0.000 0.885 119 V CB 2.130 33.837 31.823 -0.193 0.000 0.999 119 V HN 1.003 nan 8.190 nan 0.000 0.424 120 S N 5.710 121.329 115.700 -0.134 0.000 2.451 120 S HA 0.786 5.255 4.470 -0.002 0.000 0.301 120 S C -0.563 173.967 174.600 -0.118 0.000 1.116 120 S CA -0.497 57.630 58.200 -0.121 0.000 1.093 120 S CB 1.019 64.170 63.200 -0.081 0.000 1.017 120 S HN 0.497 nan 8.310 nan 0.000 0.482 121 L N 1.911 123.074 121.223 -0.101 0.000 2.341 121 L HA 0.780 5.119 4.340 -0.002 0.000 0.267 121 L C 0.001 176.842 176.870 -0.047 0.000 1.009 121 L CA -0.604 54.224 54.840 -0.020 0.000 0.819 121 L CB 2.097 44.201 42.059 0.075 0.000 1.323 121 L HN 0.602 nan 8.230 nan 0.000 0.425 122 S N 0.556 116.238 115.700 -0.030 0.000 2.549 122 S HA 0.784 5.253 4.470 -0.002 0.000 0.280 122 S C -1.743 172.847 174.600 -0.017 0.000 1.109 122 S CA -0.538 57.519 58.200 -0.239 0.000 0.905 122 S CB 1.255 64.325 63.200 -0.217 0.000 1.081 122 S HN 0.561 nan 8.310 nan 0.000 0.477 123 W N 1.866 123.076 121.300 -0.150 0.000 3.040 123 W HA 0.803 5.462 4.660 -0.002 0.000 0.344 123 W C -0.830 175.601 176.519 -0.147 0.000 1.201 123 W CA -0.823 56.435 57.345 -0.144 0.000 1.119 123 W CB 0.315 29.667 29.460 -0.180 0.000 1.478 123 W HN 0.347 nan 8.180 nan 0.000 0.586 124 E N 1.731 122.013 120.200 0.137 0.000 2.222 124 E HA 0.191 4.540 4.350 -0.002 0.000 0.272 124 E C -0.189 176.513 176.600 0.170 0.000 0.982 124 E CA -1.019 55.419 56.400 0.063 0.000 0.842 124 E CB 1.571 31.307 29.700 0.059 0.000 1.144 124 E HN 0.492 nan 8.360 nan 0.000 0.397 125 K N 1.083 121.566 120.400 0.140 0.000 2.336 125 K HA 0.248 4.567 4.320 -0.002 0.000 0.262 125 K C -2.327 174.390 176.600 0.195 0.000 0.992 125 K CA -1.214 55.222 56.287 0.249 0.000 0.927 125 K CB -0.474 32.154 32.500 0.213 0.000 0.956 125 K HN 0.010 nan 8.250 nan 0.000 0.495 126 P HA -0.031 nan 4.420 nan 0.000 0.268 126 P C 0.245 177.611 177.300 0.110 0.000 1.208 126 P CA -0.140 63.043 63.100 0.138 0.000 0.777 126 P CB 0.487 32.259 31.700 0.120 0.000 0.875 127 E N 0.165 120.428 120.200 0.105 0.000 2.204 127 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 127 E C 0.472 177.170 176.600 0.164 0.000 0.990 127 E CA 1.594 58.060 56.400 0.109 0.000 0.821 127 E CB -0.094 29.660 29.700 0.091 0.000 0.750 127 E HN 0.547 nan 8.360 nan 0.000 0.477 128 H N -0.309 118.783 119.070 0.038 0.000 3.038 128 H HA 0.051 4.605 4.556 -0.002 0.000 0.362 128 H C -0.725 174.621 175.328 0.028 0.000 1.167 128 H CA -0.271 55.795 56.048 0.030 0.000 1.197 128 H CB 1.775 31.550 29.762 0.022 0.000 1.840 128 H HN -0.089 nan 8.280 nan 0.000 0.540 129 D N 1.908 122.030 120.400 -0.463 0.000 2.349 129 D HA 0.138 4.777 4.640 -0.002 0.000 0.214 129 D C 1.446 177.641 176.300 -0.176 0.000 1.063 129 D CA 0.595 54.453 54.000 -0.236 0.000 0.847 129 D CB 0.288 40.967 40.800 -0.201 0.000 0.933 129 D HN 0.916 nan 8.370 nan 0.000 0.513 130 G N -0.444 108.275 108.800 -0.135 0.000 2.179 130 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.260 130 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.260 130 G C 1.195 176.150 174.900 0.092 0.000 0.977 130 G CA 0.396 45.574 45.100 0.131 0.000 0.641 130 G HN 1.421 nan 8.290 nan 0.000 0.533 131 G N -2.205 106.565 108.800 -0.051 0.000 2.179 131 G HA2 0.102 4.061 3.960 -0.002 0.000 0.220 131 G HA3 0.102 4.061 3.960 -0.002 0.000 0.220 131 G C 0.129 175.018 174.900 -0.019 0.000 0.990 131 G CA 0.597 45.702 45.100 0.009 0.000 0.646 131 G HN 1.755 nan 8.290 nan 0.000 0.517 132 S N 0.358 116.032 115.700 -0.044 0.000 2.521 132 S HA 0.632 5.101 4.470 -0.002 0.000 0.295 132 S C 0.291 174.853 174.600 -0.064 0.000 1.098 132 S CA -0.625 57.551 58.200 -0.040 0.000 0.999 132 S CB 1.472 64.657 63.200 -0.025 0.000 1.034 132 S HN 0.811 nan 8.310 nan 0.000 0.483 133 R N 2.089 122.555 120.500 -0.056 0.000 2.623 133 R HA 0.202 4.541 4.340 -0.002 0.000 0.271 133 R C -0.259 175.996 176.300 -0.074 0.000 1.043 133 R CA -0.358 55.705 56.100 -0.062 0.000 1.083 133 R CB -0.054 30.219 30.300 -0.044 0.000 0.974 133 R HN 0.401 nan 8.270 nan 0.000 0.436 134 I N 4.455 124.973 120.570 -0.087 0.000 2.668 134 I HA -0.108 4.060 4.170 -0.002 0.000 0.285 134 I C 1.351 177.389 176.117 -0.132 0.000 1.168 134 I CA 0.147 61.364 61.300 -0.138 0.000 1.424 134 I CB 0.173 38.074 38.000 -0.165 0.000 1.377 134 I HN 0.824 nan 8.210 nan 0.000 0.560 135 L N 5.434 126.566 121.223 -0.151 0.000 2.463 135 L HA 0.311 4.650 4.340 -0.002 0.000 0.219 135 L C 1.045 177.840 176.870 -0.124 0.000 1.088 135 L CA 0.276 55.052 54.840 -0.107 0.000 0.849 135 L CB 0.080 42.092 42.059 -0.079 0.000 1.012 135 L HN 0.881 nan 8.230 nan 0.000 0.468 136 G N -1.767 106.879 108.800 -0.258 0.000 2.327 136 G HA2 0.270 4.228 3.960 -0.002 0.000 0.291 136 G HA3 0.270 4.228 3.960 -0.002 0.000 0.291 136 G C -2.199 172.411 174.900 -0.483 0.000 1.290 136 G CA -0.679 44.281 45.100 -0.234 0.000 0.857 136 G HN -0.211 nan 8.290 nan 0.000 0.520 137 Y N -0.986 119.369 120.300 0.093 0.000 2.512 137 Y HA 0.743 5.292 4.550 -0.002 0.000 0.348 137 Y C 0.244 176.136 175.900 -0.013 0.000 0.990 137 Y CA -0.823 57.298 58.100 0.036 0.000 1.033 137 Y CB 2.398 40.942 38.460 0.141 0.000 1.259 137 Y HN 0.456 nan 8.280 nan 0.000 0.461 138 I N 3.191 123.791 120.570 0.050 0.000 2.389 138 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 138 I C -1.028 175.047 176.117 -0.070 0.000 0.999 138 I CA -0.925 60.377 61.300 0.003 0.000 1.129 138 I CB 1.375 39.363 38.000 -0.019 0.000 1.288 138 I HN 0.226 nan 8.210 nan 0.000 0.444 139 V N 6.003 125.897 119.914 -0.033 0.000 2.481 139 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 139 V C 0.008 176.146 176.094 0.074 0.000 1.042 139 V CA -0.526 61.751 62.300 -0.039 0.000 0.928 139 V CB 1.492 33.319 31.823 0.007 0.000 0.986 139 V HN 0.711 nan 8.190 nan 0.000 0.462 140 E N 4.349 124.620 120.200 0.119 0.000 2.299 140 E HA 0.770 5.119 4.350 -0.002 0.000 0.265 140 E C -0.745 176.123 176.600 0.447 0.000 0.911 140 E CA -0.844 55.703 56.400 0.246 0.000 0.789 140 E CB 2.582 32.399 29.700 0.194 0.000 1.246 140 E HN 0.768 nan 8.360 nan 0.000 0.427 141 M N 0.153 119.989 119.600 0.393 0.000 2.572 141 M HA 0.538 5.017 4.480 -0.002 0.000 0.299 141 M C -1.384 174.851 176.300 -0.108 0.000 1.205 141 M CA -0.855 54.501 55.300 0.094 0.000 0.876 141 M CB 2.468 35.024 32.600 -0.074 0.000 1.728 141 M HN 0.410 nan 8.290 nan 0.000 0.458 142 Q N 1.592 121.086 119.800 -0.511 0.000 2.274 142 Q HA 0.384 4.723 4.340 -0.002 0.000 0.268 142 Q C -1.482 174.249 176.000 -0.449 0.000 1.015 142 Q CA -0.400 54.959 55.803 -0.740 0.000 0.775 142 Q CB 2.606 30.386 28.738 -1.596 0.000 1.256 142 Q HN 0.932 nan 8.270 nan 0.000 0.442 143 T N 2.406 116.772 114.554 -0.314 0.000 2.910 143 T HA 0.159 4.508 4.350 -0.002 0.000 0.293 143 T C -0.209 174.288 174.700 -0.337 0.000 1.015 143 T CA -0.381 61.519 62.100 -0.333 0.000 1.094 143 T CB 0.618 69.329 68.868 -0.262 0.000 0.968 143 T HN 0.620 nan 8.240 nan 0.000 0.521 144 K N 2.496 122.687 120.400 -0.349 0.000 2.504 144 K HA 0.138 4.457 4.320 -0.002 0.000 0.278 144 K C 1.266 177.745 176.600 -0.201 0.000 1.025 144 K CA 1.232 57.369 56.287 -0.250 0.000 1.093 144 K CB -0.602 31.765 32.500 -0.221 0.000 0.873 144 K HN 0.958 nan 8.250 nan 0.000 0.483 145 G N 2.091 110.788 108.800 -0.172 0.000 2.258 145 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.233 145 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.233 145 G C 0.132 174.946 174.900 -0.144 0.000 1.006 145 G CA 0.241 45.260 45.100 -0.136 0.000 0.620 145 G HN 0.747 nan 8.290 nan 0.000 0.511 146 S N 1.412 116.999 115.700 -0.189 0.000 2.580 146 S HA 0.446 4.915 4.470 -0.002 0.000 0.274 146 S C 1.110 175.581 174.600 -0.215 0.000 1.329 146 S CA 0.671 58.755 58.200 -0.193 0.000 1.036 146 S CB 0.892 63.956 63.200 -0.227 0.000 0.919 146 S HN 0.558 nan 8.310 nan 0.000 0.515 147 D N 2.855 123.163 120.400 -0.154 0.000 2.388 147 D HA 0.210 4.849 4.640 -0.002 0.000 0.221 147 D C -0.071 176.160 176.300 -0.115 0.000 1.133 147 D CA -0.044 53.884 54.000 -0.120 0.000 0.831 147 D CB 0.057 40.825 40.800 -0.054 0.000 0.962 147 D HN 0.364 nan 8.370 nan 0.000 0.502 148 K N -0.647 119.635 120.400 -0.197 0.000 2.400 148 K HA 0.552 4.871 4.320 -0.002 0.000 0.246 148 K C -1.242 175.187 176.600 -0.284 0.000 0.995 148 K CA -0.813 55.404 56.287 -0.116 0.000 0.840 148 K CB 1.720 34.194 32.500 -0.042 0.000 1.293 148 K HN -0.084 nan 8.250 nan 0.000 0.445 149 W N 0.321 121.611 121.300 -0.017 0.000 2.736 149 W HA 0.621 5.280 4.660 -0.002 0.000 0.335 149 W C -0.752 175.763 176.519 -0.007 0.000 1.059 149 W CA -0.477 56.858 57.345 -0.018 0.000 1.226 149 W CB 2.069 31.518 29.460 -0.018 0.000 1.416 149 W HN 0.570 nan 8.180 nan 0.000 0.505 150 A N 1.349 124.307 122.820 0.229 0.000 2.371 150 A HA 0.726 5.045 4.320 -0.002 0.000 0.311 150 A C -0.467 177.213 177.584 0.160 0.000 1.068 150 A CA -0.674 51.453 52.037 0.149 0.000 0.744 150 A CB 0.827 19.878 19.000 0.085 0.000 1.239 150 A HN 0.421 nan 8.150 nan 0.000 0.435 151 T N 1.467 116.092 114.554 0.118 0.000 2.902 151 T HA 0.275 4.624 4.350 -0.002 0.000 0.301 151 T C 1.176 175.938 174.700 0.104 0.000 1.012 151 T CA 0.651 62.813 62.100 0.102 0.000 1.151 151 T CB -0.129 68.781 68.868 0.069 0.000 0.946 151 T HN 1.162 nan 8.240 nan 0.000 0.542 152 C N 1.126 120.499 119.300 0.121 0.000 3.724 152 C HA 0.813 5.272 4.460 -0.002 0.000 0.327 152 C C 0.562 175.611 174.990 0.099 0.000 1.490 152 C CA -0.318 58.771 59.018 0.118 0.000 1.825 152 C CB -1.098 26.746 27.740 0.173 0.000 2.613 152 C HN 0.981 nan 8.230 nan 0.000 0.692 153 A N 1.031 123.908 122.820 0.095 0.000 2.594 153 A HA 0.714 5.033 4.320 -0.002 0.000 0.296 153 A C -0.597 177.042 177.584 0.092 0.000 1.056 153 A CA 0.532 52.624 52.037 0.091 0.000 0.693 153 A CB 0.456 19.519 19.000 0.105 0.000 1.278 153 A HN 0.933 nan 8.150 nan 0.000 0.408 154 T N -0.688 113.923 114.554 0.094 0.000 2.906 154 T HA 0.719 5.068 4.350 -0.002 0.000 0.302 154 T C -0.346 174.429 174.700 0.125 0.000 1.002 154 T CA -0.090 62.070 62.100 0.100 0.000 0.988 154 T CB 0.287 69.193 68.868 0.064 0.000 0.972 154 T HN 2.084 nan 8.240 nan 0.000 0.447 155 V N 1.009 121.040 119.914 0.195 0.000 3.130 155 V HA 0.650 4.769 4.120 -0.002 0.000 0.310 155 V C 0.540 176.791 176.094 0.262 0.000 1.158 155 V CA -1.201 61.225 62.300 0.210 0.000 1.029 155 V CB 2.147 34.114 31.823 0.241 0.000 1.057 155 V HN 0.741 nan 8.190 nan 0.000 0.436 156 K N 0.792 121.308 120.400 0.193 0.000 2.202 156 K HA 0.248 4.567 4.320 -0.002 0.000 0.201 156 K C 0.779 177.539 176.600 0.267 0.000 1.051 156 K CA 1.176 57.578 56.287 0.192 0.000 0.977 156 K CB 0.564 33.120 32.500 0.093 0.000 0.792 156 K HN 0.831 nan 8.250 nan 0.000 0.469 157 V N 0.461 120.468 119.914 0.154 0.000 3.185 157 V HA 0.061 4.180 4.120 -0.002 0.000 0.305 157 V C 0.801 176.827 176.094 -0.113 0.000 1.090 157 V CA -0.348 61.967 62.300 0.025 0.000 1.107 157 V CB 1.016 32.796 31.823 -0.071 0.000 1.061 157 V HN 0.302 nan 8.190 nan 0.000 0.480 158 T N -0.440 113.842 114.554 -0.454 0.000 3.418 158 T HA 0.445 4.794 4.350 -0.002 0.000 0.239 158 T C 0.022 173.573 174.700 -1.916 0.000 0.905 158 T CA 0.153 61.480 62.100 -1.288 0.000 0.929 158 T CB -1.365 66.914 68.868 -0.981 0.000 1.121 158 T HN 1.104 nan 8.240 nan 0.000 0.608 159 E N -0.667 118.702 120.200 -1.386 0.000 2.416 159 E HA 0.693 5.042 4.350 -0.002 0.000 0.280 159 E C -1.698 174.689 176.600 -0.354 0.000 1.055 159 E CA -1.689 54.118 56.400 -0.987 0.000 0.825 159 E CB 1.264 30.649 29.700 -0.525 0.000 1.312 159 E HN 0.252 nan 8.360 nan 0.000 0.452 160 A N 0.781 123.544 122.820 -0.095 0.000 2.594 160 A HA 0.645 4.964 4.320 -0.002 0.000 0.296 160 A C -1.239 176.330 177.584 -0.025 0.000 1.061 160 A CA -0.687 51.372 52.037 0.038 0.000 0.689 160 A CB 2.235 21.361 19.000 0.210 0.000 1.280 160 A HN 0.426 nan 8.150 nan 0.000 0.406 161 T N 2.911 117.444 114.554 -0.035 0.000 2.791 161 T HA 0.504 4.852 4.350 -0.002 0.000 0.288 161 T C -0.376 174.291 174.700 -0.055 0.000 0.999 161 T CA -0.227 61.834 62.100 -0.064 0.000 0.952 161 T CB 0.303 69.140 68.868 -0.051 0.000 0.938 161 T HN 0.418 nan 8.240 nan 0.000 0.444 162 I N 4.924 125.434 120.570 -0.100 0.000 2.304 162 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 162 I C 1.225 177.310 176.117 -0.054 0.000 1.018 162 I CA -0.603 60.659 61.300 -0.063 0.000 1.260 162 I CB 0.477 38.434 38.000 -0.072 0.000 1.390 162 I HN 0.672 nan 8.210 nan 0.000 0.475 163 T N 0.713 115.251 114.554 -0.026 0.000 2.922 163 T HA 0.683 5.032 4.350 -0.002 0.000 0.281 163 T C 0.902 175.592 174.700 -0.016 0.000 1.005 163 T CA -0.160 61.927 62.100 -0.022 0.000 0.982 163 T CB 1.680 70.543 68.868 -0.010 0.000 1.158 163 T HN 1.007 nan 8.240 nan 0.000 0.566 164 G N 0.111 108.908 108.800 -0.005 0.000 2.160 164 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.251 164 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.251 164 G C -0.047 174.858 174.900 0.009 0.000 1.008 164 G CA 0.287 45.392 45.100 0.007 0.000 0.724 164 G HN 0.834 nan 8.290 nan 0.000 0.514 165 L N 0.256 121.471 121.223 -0.013 0.000 2.439 165 L HA 0.489 4.828 4.340 -0.002 0.000 0.261 165 L C 0.957 177.900 176.870 0.121 0.000 1.153 165 L CA -1.154 53.685 54.840 -0.001 0.000 0.808 165 L CB 0.538 42.510 42.059 -0.145 0.000 1.126 165 L HN -0.053 nan 8.230 nan 0.000 0.460 166 I N 1.526 122.245 120.570 0.249 0.000 2.342 166 I HA 0.139 4.308 4.170 -0.002 0.000 0.291 166 I C 0.372 176.588 176.117 0.164 0.000 1.010 166 I CA -0.120 61.283 61.300 0.171 0.000 1.308 166 I CB 0.907 38.990 38.000 0.139 0.000 1.400 166 I HN 0.718 nan 8.210 nan 0.000 0.488 167 Q N 4.012 123.872 119.800 0.100 0.000 2.300 167 Q HA 0.273 4.612 4.340 -0.002 0.000 0.280 167 Q C 1.112 177.148 176.000 0.060 0.000 1.033 167 Q CA 1.126 56.978 55.803 0.082 0.000 0.903 167 Q CB 0.506 29.276 28.738 0.053 0.000 1.195 167 Q HN 0.991 nan 8.270 nan 0.000 0.386 168 G N 2.871 111.705 108.800 0.057 0.000 2.199 168 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.254 168 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.254 168 G C -0.026 174.865 174.900 -0.014 0.000 0.982 168 G CA 0.395 45.507 45.100 0.021 0.000 0.632 168 G HN 0.653 nan 8.290 nan 0.000 0.529 169 E N 0.990 121.180 120.200 -0.017 0.000 2.313 169 E HA 0.596 4.945 4.350 -0.002 0.000 0.272 169 E C 0.118 176.540 176.600 -0.297 0.000 1.038 169 E CA -0.482 55.804 56.400 -0.191 0.000 0.863 169 E CB 0.655 30.201 29.700 -0.256 0.000 1.060 169 E HN 0.395 nan 8.360 nan 0.000 0.402 170 E N 2.840 122.774 120.200 -0.443 0.000 2.179 170 E HA 0.301 4.650 4.350 -0.002 0.000 0.275 170 E C -1.369 174.886 176.600 -0.576 0.000 0.945 170 E CA -0.643 55.562 56.400 -0.325 0.000 0.792 170 E CB 0.619 30.213 29.700 -0.176 0.000 1.125 170 E HN 0.492 nan 8.360 nan 0.000 0.397 171 Y N 1.067 121.310 120.300 -0.097 0.000 2.512 171 Y HA 0.369 4.918 4.550 -0.002 0.000 0.348 171 Y C 0.046 175.771 175.900 -0.292 0.000 0.990 171 Y CA -0.742 57.193 58.100 -0.274 0.000 1.033 171 Y CB 2.407 40.663 38.460 -0.340 0.000 1.259 171 Y HN 0.404 nan 8.280 nan 0.000 0.461 172 S N 1.622 117.148 115.700 -0.289 0.000 2.607 172 S HA 0.851 5.320 4.470 -0.002 0.000 0.303 172 S C -1.599 172.800 174.600 -0.334 0.000 1.086 172 S CA -0.394 57.718 58.200 -0.147 0.000 0.995 172 S CB 0.534 63.726 63.200 -0.012 0.000 1.084 172 S HN 0.409 nan 8.310 nan 0.000 0.507 173 F N 1.703 121.851 119.950 0.329 0.000 2.599 173 F HA 0.687 5.212 4.527 -0.002 0.000 0.311 173 F C 0.265 176.194 175.800 0.215 0.000 1.076 173 F CA -0.816 57.377 58.000 0.321 0.000 0.937 173 F CB 2.005 41.100 39.000 0.159 0.000 1.282 173 F HN 0.671 nan 8.300 nan 0.000 0.460 174 R N 0.257 120.885 120.500 0.214 0.000 2.739 174 R HA 0.938 5.276 4.340 -0.002 0.000 0.271 174 R C -2.524 173.659 176.300 -0.194 0.000 1.010 174 R CA -0.952 55.079 56.100 -0.115 0.000 0.897 174 R CB 2.009 32.021 30.300 -0.480 0.000 1.236 174 R HN 0.433 nan 8.270 nan 0.000 0.466 175 V N 1.057 120.788 119.914 -0.304 0.000 2.709 175 V HA 0.538 4.657 4.120 -0.002 0.000 0.308 175 V C -0.632 175.268 176.094 -0.322 0.000 1.062 175 V CA -0.753 61.277 62.300 -0.451 0.000 0.901 175 V CB 2.252 33.476 31.823 -0.998 0.000 1.003 175 V HN 0.915 nan 8.190 nan 0.000 0.425 176 S N 2.028 117.598 115.700 -0.217 0.000 2.536 176 S HA 0.870 5.339 4.470 -0.002 0.000 0.298 176 S C -0.140 174.454 174.600 -0.011 0.000 1.083 176 S CA -0.489 57.643 58.200 -0.113 0.000 0.995 176 S CB 1.968 65.099 63.200 -0.115 0.000 1.058 176 S HN 1.133 nan 8.310 nan 0.000 0.488 177 A N 1.696 124.515 122.820 -0.002 0.000 2.306 177 A HA 0.700 5.019 4.320 -0.002 0.000 0.314 177 A C -0.406 177.086 177.584 -0.154 0.000 1.164 177 A CA -0.560 51.407 52.037 -0.117 0.000 0.822 177 A CB 0.779 19.763 19.000 -0.028 0.000 1.130 177 A HN 0.735 nan 8.150 nan 0.000 0.496 178 Q N 1.239 120.902 119.800 -0.229 0.000 2.353 178 Q HA 0.502 4.841 4.340 -0.002 0.000 0.268 178 Q C -0.857 175.057 176.000 -0.143 0.000 1.045 178 Q CA -0.762 54.954 55.803 -0.145 0.000 0.811 178 Q CB 1.416 30.085 28.738 -0.115 0.000 1.305 178 Q HN 0.960 nan 8.270 nan 0.000 0.447 179 N N 0.341 118.985 118.700 -0.093 0.000 3.167 179 N HA 0.098 4.837 4.740 -0.002 0.000 0.323 179 N C 0.165 175.645 175.510 -0.051 0.000 1.478 179 N CA -0.340 52.664 53.050 -0.076 0.000 0.753 179 N CB 0.158 38.603 38.487 -0.070 0.000 1.721 179 N HN 0.707 nan 8.380 nan 0.000 0.618 180 E N -0.872 119.304 120.200 -0.039 0.000 2.333 180 E HA -0.113 4.236 4.350 -0.002 0.000 0.198 180 E C 0.433 177.022 176.600 -0.019 0.000 1.007 180 E CA 0.836 57.221 56.400 -0.026 0.000 0.845 180 E CB -0.076 29.611 29.700 -0.020 0.000 0.766 180 E HN 0.318 nan 8.360 nan 0.000 0.507 181 K N 0.497 120.886 120.400 -0.018 0.000 2.323 181 K HA 0.248 4.567 4.320 -0.002 0.000 0.197 181 K C 0.912 177.503 176.600 -0.015 0.000 1.043 181 K CA 0.898 57.179 56.287 -0.010 0.000 0.997 181 K CB 1.325 33.824 32.500 -0.002 0.000 0.807 181 K HN 0.286 nan 8.250 nan 0.000 0.497 182 G N 0.249 109.034 108.800 -0.024 0.000 2.344 182 G HA2 0.245 4.204 3.960 -0.002 0.000 0.282 182 G HA3 0.245 4.204 3.960 -0.002 0.000 0.282 182 G C -1.662 173.214 174.900 -0.039 0.000 1.281 182 G CA -0.975 44.109 45.100 -0.027 0.000 0.877 182 G HN -0.032 nan 8.290 nan 0.000 0.494 183 I N 1.542 122.088 120.570 -0.040 0.000 2.474 183 I HA 0.466 4.634 4.170 -0.002 0.000 0.294 183 I C 1.025 177.113 176.117 -0.048 0.000 1.005 183 I CA -0.784 60.486 61.300 -0.051 0.000 1.113 183 I CB 2.122 40.090 38.000 -0.053 0.000 1.289 183 I HN 0.741 nan 8.210 nan 0.000 0.436 184 S N 3.343 119.012 115.700 -0.050 0.000 2.596 184 S HA 0.149 4.618 4.470 -0.002 0.000 0.260 184 S C -0.136 174.429 174.600 -0.058 0.000 1.336 184 S CA -0.729 57.446 58.200 -0.041 0.000 0.993 184 S CB 0.537 63.721 63.200 -0.027 0.000 0.923 184 S HN 0.476 nan 8.310 nan 0.000 0.567 185 D N 2.679 123.047 120.400 -0.054 0.000 2.400 185 D HA 0.311 4.950 4.640 -0.002 0.000 0.238 185 D C -2.035 174.205 176.300 -0.100 0.000 1.157 185 D CA -0.925 53.030 54.000 -0.076 0.000 0.889 185 D CB 0.146 40.910 40.800 -0.059 0.000 1.199 185 D HN 0.432 nan 8.370 nan 0.000 0.436 186 P HA 0.265 nan 4.420 nan 0.000 0.281 186 P C -0.569 176.633 177.300 -0.163 0.000 1.249 186 P CA -0.584 62.398 63.100 -0.196 0.000 0.810 186 P CB 0.839 32.350 31.700 -0.316 0.000 1.008 187 R N 1.506 121.911 120.500 -0.158 0.000 2.338 187 R HA 0.305 4.644 4.340 -0.002 0.000 0.317 187 R C -0.264 175.971 176.300 -0.108 0.000 0.968 187 R CA -0.485 55.551 56.100 -0.106 0.000 0.849 187 R CB 0.708 30.965 30.300 -0.071 0.000 1.128 187 R HN 0.441 nan 8.270 nan 0.000 0.448 188 Q N 3.868 123.631 119.800 -0.062 0.000 2.230 188 Q HA 0.304 4.642 4.340 -0.002 0.000 0.253 188 Q C -0.821 175.222 176.000 0.072 0.000 0.919 188 Q CA -1.062 54.740 55.803 -0.002 0.000 0.908 188 Q CB 1.243 29.995 28.738 0.024 0.000 1.245 188 Q HN 0.648 nan 8.270 nan 0.000 0.437 189 L N 3.092 124.399 121.223 0.140 0.000 2.578 189 L HA -0.056 4.283 4.340 -0.002 0.000 0.279 189 L C 0.702 177.651 176.870 0.131 0.000 1.227 189 L CA 1.016 55.952 54.840 0.159 0.000 0.900 189 L CB 0.706 42.914 42.059 0.248 0.000 1.144 189 L HN 0.844 nan 8.230 nan 0.000 0.496 190 S N 2.824 118.584 115.700 0.100 0.000 2.368 190 S HA -0.033 4.436 4.470 -0.002 0.000 0.225 190 S C 0.355 175.003 174.600 0.080 0.000 1.030 190 S CA 1.222 59.470 58.200 0.079 0.000 0.999 190 S CB -0.269 62.968 63.200 0.062 0.000 0.844 190 S HN 0.653 nan 8.310 nan 0.000 0.459 191 V N -1.277 118.690 119.914 0.088 0.000 2.925 191 V HA 0.666 4.785 4.120 -0.002 0.000 0.311 191 V C -3.201 172.951 176.094 0.097 0.000 1.104 191 V CA -2.878 59.468 62.300 0.076 0.000 0.954 191 V CB 1.456 33.314 31.823 0.058 0.000 1.022 191 V HN -0.118 nan 8.190 nan 0.000 0.427 192 P HA 0.456 nan 4.420 nan 0.000 0.274 192 P C -0.872 176.493 177.300 0.108 0.000 1.246 192 P CA -0.266 62.885 63.100 0.084 0.000 0.795 192 P CB 1.183 32.893 31.700 0.017 0.000 1.006 193 V N 1.977 121.987 119.914 0.160 0.000 2.656 193 V HA 0.468 4.587 4.120 -0.002 0.000 0.307 193 V C -0.755 175.449 176.094 0.184 0.000 1.051 193 V CA -0.996 61.411 62.300 0.178 0.000 0.893 193 V CB 1.245 33.210 31.823 0.237 0.000 0.999 193 V HN 0.311 nan 8.190 nan 0.000 0.426 194 I N 6.164 126.810 120.570 0.127 0.000 2.331 194 I HA 0.513 4.682 4.170 -0.002 0.000 0.292 194 I C 0.860 177.069 176.117 0.154 0.000 0.998 194 I CA -0.361 61.006 61.300 0.111 0.000 1.267 194 I CB 1.656 39.686 38.000 0.050 0.000 1.386 194 I HN 0.780 nan 8.210 nan 0.000 0.476 195 A N 8.317 131.270 122.820 0.220 0.000 2.491 195 A HA 0.380 4.699 4.320 -0.002 0.000 0.261 195 A C 0.025 177.676 177.584 0.113 0.000 1.101 195 A CA 0.219 52.369 52.037 0.188 0.000 0.772 195 A CB -0.106 19.046 19.000 0.254 0.000 1.043 195 A HN 0.826 nan 8.150 nan 0.000 0.501 196 K N 2.049 122.498 120.400 0.082 0.000 2.578 196 K HA 0.439 4.758 4.320 -0.002 0.000 0.287 196 K C -1.638 174.987 176.600 0.042 0.000 1.010 196 K CA -1.055 55.265 56.287 0.055 0.000 0.889 196 K CB 0.829 33.358 32.500 0.047 0.000 1.514 196 K HN 0.368 nan 8.250 nan 0.000 0.424 197 D N 0.000 120.419 120.400 0.032 0.000 6.856 197 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 197 D CA 0.000 54.014 54.000 0.024 0.000 0.868 197 D CB 0.000 40.812 40.800 0.019 0.000 0.688 197 D HN 0.000 nan 8.370 nan 0.000 0.683