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 3d6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSAcRINSVN VPSELDLRSL RTVTPIRMQG GcGSCWAFSG VAATESAYLA DATA SEQUENCE YRNTSLDLSE QELVDcASQH GcHGDTIPRG IEYIQQNGVV EERSYPYVAR DATA SEQUENCE EQRcRRPNSQ HYGISNYcQI YPPDVKQIRE ALTQTHTAIA VIIGIKDLRA DATA SEQUENCE FQHYDGRTII QHDNGYQPNY HAVNIVGYGS TQGDDYWIVR NSWDTTWGDS DATA SEQUENCE GYGYFQAGNN LMMIEQYPYV VIM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.645 174.700 -0.092 0.000 1.109 1 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 1 T CB 0.000 68.953 68.868 0.142 0.000 0.612 2 S N 2.028 117.626 115.700 -0.170 0.000 2.646 2 S HA 0.821 5.300 4.470 0.015 0.000 0.276 2 S C 0.466 175.029 174.600 -0.062 0.000 1.222 2 S CA -0.321 57.816 58.200 -0.106 0.000 1.014 2 S CB 0.849 63.980 63.200 -0.116 0.000 0.991 2 S HN 1.012 nan 8.310 nan 0.000 0.533 3 A N 2.450 125.263 122.820 -0.012 0.000 2.401 3 A HA 0.448 4.777 4.320 0.015 0.000 0.259 3 A C 0.390 177.985 177.584 0.019 0.000 1.103 3 A CA -0.538 51.526 52.037 0.046 0.000 0.789 3 A CB -0.617 18.464 19.000 0.135 0.000 1.035 3 A HN 0.965 nan 8.150 nan 0.000 0.491 4 c N 1.831 120.444 118.600 0.021 0.000 2.653 4 c HA 0.332 4.911 4.570 0.015 0.000 0.421 4 c C 1.134 175.227 174.090 0.005 0.000 1.334 4 c CA -0.147 56.186 56.329 0.006 0.000 1.885 4 c CB -0.687 41.829 42.510 0.010 0.000 2.645 4 c HN 0.865 nan 8.230 nan 0.000 0.601 5 R N 2.885 123.384 120.500 -0.001 0.000 2.215 5 R HA 0.637 4.986 4.340 0.015 0.000 0.336 5 R C -1.271 175.029 176.300 0.001 0.000 0.996 5 R CA -0.210 55.889 56.100 -0.002 0.000 0.847 5 R CB 0.185 30.481 30.300 -0.005 0.000 1.127 5 R HN 0.800 nan 8.270 nan 0.000 0.465 6 I N 4.610 125.181 120.570 0.002 0.000 2.468 6 I HA 0.200 4.379 4.170 0.015 0.000 0.284 6 I C -0.483 175.636 176.117 0.004 0.000 1.038 6 I CA -0.917 60.387 61.300 0.007 0.000 1.083 6 I CB 1.956 39.961 38.000 0.009 0.000 1.223 6 I HN 0.669 nan 8.210 nan 0.000 0.443 7 N N 2.866 121.569 118.700 0.006 0.000 2.381 7 N HA 0.002 4.751 4.740 0.015 0.000 0.241 7 N C 0.172 175.685 175.510 0.006 0.000 1.279 7 N CA -0.020 53.032 53.050 0.004 0.000 0.896 7 N CB 0.454 38.943 38.487 0.005 0.000 1.118 7 N HN 0.404 nan 8.380 nan 0.000 0.438 8 S N 1.055 116.757 115.700 0.003 0.000 3.681 8 S HA 0.239 4.718 4.470 0.015 0.000 0.203 8 S C -0.417 174.187 174.600 0.006 0.000 1.408 8 S CA -0.898 57.304 58.200 0.003 0.000 0.942 8 S CB -1.095 62.104 63.200 -0.003 0.000 1.437 8 S HN 0.394 nan 8.310 nan 0.000 0.482 9 V N 2.309 122.231 119.914 0.013 0.000 2.617 9 V HA 0.619 4.748 4.120 0.015 0.000 0.298 9 V C 0.270 176.377 176.094 0.023 0.000 1.048 9 V CA -1.342 60.968 62.300 0.017 0.000 0.964 9 V CB 0.895 32.730 31.823 0.020 0.000 1.004 9 V HN 0.481 nan 8.190 nan 0.000 0.466 10 N N 1.884 120.597 118.700 0.022 0.000 2.395 10 N HA 0.367 5.116 4.740 0.015 0.000 0.246 10 N C -0.245 175.293 175.510 0.048 0.000 1.246 10 N CA 0.383 53.450 53.050 0.027 0.000 0.879 10 N CB 1.163 39.664 38.487 0.022 0.000 1.098 10 N HN 1.083 nan 8.380 nan 0.000 0.444 11 V N -0.740 119.211 119.914 0.061 0.000 2.962 11 V HA 0.706 4.835 4.120 0.015 0.000 0.313 11 V C -2.280 173.886 176.094 0.120 0.000 1.099 11 V CA -1.708 60.659 62.300 0.111 0.000 0.971 11 V CB 1.549 33.458 31.823 0.142 0.000 1.028 11 V HN 0.544 nan 8.190 nan 0.000 0.430 12 P HA 0.241 nan 4.420 nan 0.000 0.271 12 P C 0.841 178.256 177.300 0.191 0.000 1.233 12 P CA 0.234 63.403 63.100 0.115 0.000 0.789 12 P CB 1.019 32.754 31.700 0.059 0.000 0.951 13 S N -1.332 114.437 115.700 0.115 0.000 2.496 13 S HA -0.018 4.461 4.470 0.015 0.000 0.224 13 S C 0.614 175.309 174.600 0.159 0.000 0.996 13 S CA 0.022 58.304 58.200 0.136 0.000 0.927 13 S CB -0.340 62.886 63.200 0.043 0.000 0.774 13 S HN 0.700 nan 8.310 nan 0.000 0.524 14 E N 0.330 120.521 120.200 -0.015 0.000 2.383 14 E HA 0.687 5.046 4.350 0.015 0.000 0.275 14 E C -1.493 174.829 176.600 -0.462 0.000 0.918 14 E CA -1.107 55.143 56.400 -0.250 0.000 0.764 14 E CB 1.812 31.431 29.700 -0.137 0.000 1.252 14 E HN 0.277 nan 8.360 nan 0.000 0.449 15 L N 1.256 122.063 121.223 -0.694 0.000 2.565 15 L HA 0.490 4.839 4.340 0.015 0.000 0.261 15 L C -2.203 174.468 176.870 -0.332 0.000 0.932 15 L CA -0.402 54.129 54.840 -0.515 0.000 0.878 15 L CB 2.132 43.806 42.059 -0.642 0.000 1.333 15 L HN 0.601 nan 8.230 nan 0.000 0.409 16 D N 4.425 124.708 120.400 -0.195 0.000 2.479 16 D HA 0.298 4.947 4.640 0.015 0.000 0.246 16 D C 0.714 176.939 176.300 -0.125 0.000 1.336 16 D CA -0.363 53.570 54.000 -0.112 0.000 0.967 16 D CB 1.737 42.492 40.800 -0.073 0.000 1.275 16 D HN 0.625 nan 8.370 nan 0.000 0.577 17 L N 2.790 123.956 121.223 -0.095 0.000 2.261 17 L HA -0.106 4.243 4.340 0.015 0.000 0.216 17 L C 2.260 179.078 176.870 -0.088 0.000 1.114 17 L CA 0.822 55.607 54.840 -0.092 0.000 0.777 17 L CB -0.106 41.941 42.059 -0.021 0.000 0.910 17 L HN 0.242 nan 8.230 nan 0.000 0.440 18 R N -0.563 119.868 120.500 -0.116 0.000 2.092 18 R HA -0.089 4.260 4.340 0.015 0.000 0.231 18 R C 2.481 178.727 176.300 -0.090 0.000 1.119 18 R CA 1.457 57.481 56.100 -0.127 0.000 0.970 18 R CB -0.361 29.798 30.300 -0.236 0.000 0.864 18 R HN 0.248 nan 8.270 nan 0.000 0.440 19 S N 1.204 116.848 115.700 -0.094 0.000 2.371 19 S HA 0.001 4.480 4.470 0.015 0.000 0.224 19 S C 1.819 176.363 174.600 -0.093 0.000 1.029 19 S CA 0.896 59.046 58.200 -0.083 0.000 0.978 19 S CB -0.042 63.107 63.200 -0.085 0.000 0.833 19 S HN 0.201 nan 8.310 nan 0.000 0.466 20 L N 0.844 121.987 121.223 -0.133 0.000 2.552 20 L HA 0.204 4.553 4.340 0.015 0.000 0.227 20 L C 0.426 177.236 176.870 -0.099 0.000 1.146 20 L CA 0.154 54.897 54.840 -0.162 0.000 0.858 20 L CB -0.350 41.509 42.059 -0.332 0.000 0.969 20 L HN 0.204 nan 8.230 nan 0.000 0.451 21 R N -0.148 120.312 120.500 -0.067 0.000 3.422 21 R HA -0.154 4.195 4.340 0.015 0.000 0.267 21 R C 0.621 176.914 176.300 -0.011 0.000 1.074 21 R CA 0.873 56.955 56.100 -0.029 0.000 0.718 21 R CB -2.604 27.685 30.300 -0.018 0.000 1.157 21 R HN 0.486 nan 8.270 nan 0.000 0.440 22 T N -3.320 111.226 114.554 -0.013 0.000 3.214 22 T HA 0.387 4.746 4.350 0.015 0.000 0.264 22 T C 0.530 175.260 174.700 0.051 0.000 1.012 22 T CA 0.173 62.288 62.100 0.024 0.000 0.901 22 T CB 0.417 69.302 68.868 0.029 0.000 1.070 22 T HN 0.214 nan 8.240 nan 0.000 0.561 23 V N -0.715 119.230 119.914 0.051 0.000 2.656 23 V HA 0.821 4.950 4.120 0.015 0.000 0.307 23 V C 0.198 176.343 176.094 0.084 0.000 1.051 23 V CA -0.916 61.435 62.300 0.086 0.000 0.893 23 V CB 1.111 33.013 31.823 0.132 0.000 0.999 23 V HN 0.431 nan 8.190 nan 0.000 0.426 24 T N 2.027 116.627 114.554 0.077 0.000 2.788 24 T HA 0.614 4.973 4.350 0.015 0.000 0.280 24 T C -2.310 172.439 174.700 0.082 0.000 0.984 24 T CA -1.273 60.861 62.100 0.058 0.000 0.972 24 T CB 0.515 69.399 68.868 0.027 0.000 1.039 24 T HN 0.689 nan 8.240 nan 0.000 0.530 25 P HA 0.245 nan 4.420 nan 0.000 0.270 25 P C -0.061 177.279 177.300 0.067 0.000 1.223 25 P CA -0.717 62.432 63.100 0.081 0.000 0.785 25 P CB 0.226 31.963 31.700 0.061 0.000 0.923 26 I N 2.068 122.674 120.570 0.060 0.000 2.692 26 I HA 0.034 4.213 4.170 0.015 0.000 0.284 26 I C 1.146 177.273 176.117 0.017 0.000 1.159 26 I CA 0.437 61.734 61.300 -0.006 0.000 1.423 26 I CB -0.213 37.759 38.000 -0.048 0.000 1.380 26 I HN 0.319 nan 8.210 nan 0.000 0.580 27 R N 5.092 125.594 120.500 0.003 0.000 2.782 27 R HA 0.614 4.963 4.340 0.015 0.000 0.258 27 R C -0.647 175.610 176.300 -0.073 0.000 1.055 27 R CA -1.217 54.901 56.100 0.030 0.000 1.065 27 R CB 1.130 31.545 30.300 0.191 0.000 1.172 27 R HN 0.442 nan 8.270 nan 0.000 0.510 28 M N 1.480 121.033 119.600 -0.077 0.000 2.253 28 M HA 0.180 4.669 4.480 0.015 0.000 0.314 28 M C 0.681 176.790 176.300 -0.318 0.000 1.019 28 M CA -0.038 55.184 55.300 -0.129 0.000 0.932 28 M CB 1.667 34.273 32.600 0.010 0.000 1.606 28 M HN 0.578 nan 8.290 nan 0.000 0.430 29 Q N 3.623 123.098 119.800 -0.542 0.000 2.354 29 Q HA 0.462 4.811 4.340 0.015 0.000 0.203 29 Q C 0.832 176.900 176.000 0.113 0.000 0.933 29 Q CA 0.397 55.837 55.803 -0.606 0.000 0.901 29 Q CB 0.097 28.346 28.738 -0.815 0.000 1.007 29 Q HN 1.014 nan 8.270 nan 0.000 0.495 30 G N 0.320 109.142 108.800 0.036 0.000 2.593 30 G HA2 -0.303 3.666 3.960 0.015 0.000 0.237 30 G HA3 -0.303 3.666 3.960 0.015 0.000 0.237 30 G C 0.567 175.457 174.900 -0.017 0.000 1.312 30 G CA -0.301 44.823 45.100 0.040 0.000 0.896 30 G HN 0.521 nan 8.290 nan 0.000 0.574 31 G N -0.685 108.101 108.800 -0.024 0.000 2.534 31 G HA2 0.216 4.185 3.960 0.015 0.000 0.217 31 G HA3 0.216 4.185 3.960 0.015 0.000 0.217 31 G C 1.248 176.137 174.900 -0.018 0.000 1.128 31 G CA 1.782 46.855 45.100 -0.046 0.000 0.784 31 G HN 1.630 nan 8.290 nan 0.000 0.542 32 c N 1.815 120.435 118.600 0.032 0.000 2.632 32 c HA 0.555 5.134 4.570 0.015 0.000 0.415 32 c C 1.746 175.903 174.090 0.112 0.000 1.332 32 c CA -0.295 56.069 56.329 0.058 0.000 1.874 32 c CB -0.116 42.474 42.510 0.134 0.000 2.596 32 c HN 0.298 nan 8.230 nan 0.000 0.590 33 G N 4.690 113.547 108.800 0.095 0.000 3.284 33 G HA2 0.222 4.191 3.960 0.015 0.000 0.251 33 G HA3 0.222 4.191 3.960 0.015 0.000 0.251 33 G C 0.825 175.923 174.900 0.330 0.000 0.913 33 G CA 0.383 45.598 45.100 0.190 0.000 1.947 33 G HN 1.074 nan 8.290 nan 0.000 0.635 34 S N -1.014 114.841 115.700 0.258 0.000 2.568 34 S HA -0.054 4.425 4.470 0.015 0.000 0.232 34 S C 2.192 176.744 174.600 -0.079 0.000 0.975 34 S CA 0.197 58.457 58.200 0.100 0.000 0.949 34 S CB -0.691 62.608 63.200 0.166 0.000 0.829 34 S HN 0.795 nan 8.310 nan 0.000 0.479 35 C N 1.718 121.085 119.300 0.111 0.000 2.403 35 C HA -0.094 4.375 4.460 0.015 0.000 0.277 35 C C 2.683 177.631 174.990 -0.071 0.000 1.248 35 C CA 0.592 59.600 59.018 -0.015 0.000 1.762 35 C CB -2.012 25.662 27.740 -0.110 0.000 2.014 35 C HN 0.869 nan 8.230 nan 0.000 0.486 36 W N 2.479 123.757 121.300 -0.037 0.000 2.342 36 W HA -0.027 4.644 4.660 0.018 0.000 0.297 36 W C 2.164 178.626 176.519 -0.094 0.000 1.213 36 W CA 1.638 58.932 57.345 -0.085 0.000 1.251 36 W CB -1.539 27.871 29.460 -0.084 0.000 1.136 36 W HN 0.502 nan 8.180 nan 0.000 0.526 37 A N 0.447 122.592 122.820 -1.125 0.000 1.898 37 A HA 0.008 4.337 4.320 0.015 0.000 0.214 37 A C 1.894 179.087 177.584 -0.652 0.000 1.183 37 A CA 1.040 52.376 52.037 -1.169 0.000 0.622 37 A CB -1.348 16.640 19.000 -1.686 0.000 0.824 37 A HN 0.167 nan 8.150 nan 0.000 0.444 38 F N 0.248 119.878 119.950 -0.534 0.000 2.171 38 F HA -0.150 4.387 4.527 0.016 0.000 0.300 38 F C 2.972 178.607 175.800 -0.275 0.000 1.090 38 F CA 1.718 59.492 58.000 -0.377 0.000 1.293 38 F CB -0.214 38.584 39.000 -0.337 0.000 1.013 38 F HN 0.275 nan 8.300 nan 0.000 0.486 39 S N -0.336 115.311 115.700 -0.088 0.000 2.383 39 S HA -0.083 4.396 4.470 0.015 0.000 0.227 39 S C 2.374 176.919 174.600 -0.091 0.000 1.026 39 S CA 1.356 59.501 58.200 -0.091 0.000 0.981 39 S CB -0.828 62.311 63.200 -0.101 0.000 0.818 39 S HN 0.392 nan 8.310 nan 0.000 0.472 40 G N 0.616 109.337 108.800 -0.131 0.000 2.403 40 G HA2 -0.069 3.900 3.960 0.015 0.000 0.216 40 G HA3 -0.069 3.900 3.960 0.015 0.000 0.216 40 G C 1.470 176.304 174.900 -0.109 0.000 1.154 40 G CA 0.866 45.896 45.100 -0.116 0.000 0.784 40 G HN 0.442 nan 8.290 nan 0.000 0.538 41 V N 1.685 121.493 119.914 -0.176 0.000 2.295 41 V HA -0.164 3.965 4.120 0.015 0.000 0.246 41 V C 3.347 179.384 176.094 -0.094 0.000 1.049 41 V CA 2.066 64.264 62.300 -0.171 0.000 1.024 41 V CB -0.838 30.796 31.823 -0.315 0.000 0.648 41 V HN 0.455 nan 8.190 nan 0.000 0.447 42 A N -0.207 122.568 122.820 -0.075 0.000 1.940 42 A HA -0.155 4.174 4.320 0.015 0.000 0.219 42 A C 2.390 179.985 177.584 0.018 0.000 1.176 42 A CA 2.212 54.238 52.037 -0.017 0.000 0.631 42 A CB -0.686 18.310 19.000 -0.007 0.000 0.814 42 A HN 0.590 nan 8.150 nan 0.000 0.446 43 A N -1.069 121.759 122.820 0.013 0.000 1.873 43 A HA -0.041 4.288 4.320 0.015 0.000 0.215 43 A C 2.318 179.944 177.584 0.070 0.000 1.186 43 A CA 2.178 54.242 52.037 0.044 0.000 0.616 43 A CB -1.230 17.791 19.000 0.034 0.000 0.823 43 A HN 0.424 nan 8.150 nan 0.000 0.442 44 T N 0.130 114.723 114.554 0.065 0.000 2.746 44 T HA -0.139 4.220 4.350 0.015 0.000 0.267 44 T C 1.738 176.568 174.700 0.216 0.000 1.039 44 T CA 1.710 63.891 62.100 0.135 0.000 1.142 44 T CB -0.285 68.657 68.868 0.123 0.000 0.866 44 T HN 0.642 nan 8.240 nan 0.000 0.444 45 E N 0.775 121.041 120.200 0.110 0.000 2.153 45 E HA -0.092 4.267 4.350 0.015 0.000 0.194 45 E C 2.429 179.107 176.600 0.129 0.000 0.988 45 E CA 1.006 57.458 56.400 0.087 0.000 0.811 45 E CB -0.122 29.577 29.700 -0.002 0.000 0.746 45 E HN 0.358 nan 8.360 nan 0.000 0.466 46 S N 0.334 116.104 115.700 0.118 0.000 2.368 46 S HA -0.126 4.353 4.470 0.015 0.000 0.224 46 S C 2.110 176.809 174.600 0.165 0.000 1.029 46 S CA 1.033 59.307 58.200 0.124 0.000 0.988 46 S CB -0.133 63.132 63.200 0.109 0.000 0.838 46 S HN 0.319 nan 8.310 nan 0.000 0.462 47 A N 0.248 123.173 122.820 0.175 0.000 1.892 47 A HA -0.084 4.245 4.320 0.015 0.000 0.218 47 A C 1.975 179.666 177.584 0.179 0.000 1.188 47 A CA 1.845 53.995 52.037 0.188 0.000 0.631 47 A CB -1.299 17.716 19.000 0.025 0.000 0.822 47 A HN 0.699 nan 8.150 nan 0.000 0.447 48 Y N -0.239 120.123 120.300 0.104 0.000 2.293 48 Y HA -0.068 4.491 4.550 0.015 0.000 0.291 48 Y C 2.199 178.138 175.900 0.065 0.000 1.137 48 Y CA 1.292 59.435 58.100 0.071 0.000 1.202 48 Y CB -0.241 38.202 38.460 -0.029 0.000 0.990 48 Y HN 0.196 nan 8.280 nan 0.000 0.537 49 L N -1.231 120.113 121.223 0.201 0.000 2.027 49 L HA -0.213 4.136 4.340 0.015 0.000 0.206 49 L C 2.640 179.562 176.870 0.085 0.000 1.074 49 L CA 1.146 56.056 54.840 0.117 0.000 0.745 49 L CB -0.742 41.366 42.059 0.083 0.000 0.898 49 L HN 0.201 nan 8.230 nan 0.000 0.433 50 A N -1.143 121.731 122.820 0.091 0.000 1.930 50 A HA -0.197 4.132 4.320 0.015 0.000 0.217 50 A C 1.845 179.291 177.584 -0.229 0.000 1.175 50 A CA 1.482 53.499 52.037 -0.034 0.000 0.627 50 A CB -0.515 18.477 19.000 -0.012 0.000 0.815 50 A HN 0.441 nan 8.150 nan 0.000 0.443 51 Y N -1.773 118.532 120.300 0.009 0.000 2.524 51 Y HA 0.204 4.763 4.550 0.015 0.000 0.270 51 Y C 2.118 178.016 175.900 -0.003 0.000 1.094 51 Y CA 0.388 58.477 58.100 -0.020 0.000 1.276 51 Y CB 0.577 38.992 38.460 -0.076 0.000 1.130 51 Y HN 0.129 nan 8.280 nan 0.000 0.536 52 R N -0.517 120.071 120.500 0.146 0.000 2.531 52 R HA 0.116 4.465 4.340 0.015 0.000 0.316 52 R C 0.012 176.378 176.300 0.110 0.000 0.955 52 R CA 0.082 56.263 56.100 0.134 0.000 1.120 52 R CB 0.040 30.454 30.300 0.189 0.000 1.361 52 R HN 0.090 nan 8.270 nan 0.000 0.534 53 N N 1.906 120.657 118.700 0.086 0.000 2.710 53 N HA -0.140 4.609 4.740 0.015 0.000 0.249 53 N C -1.390 174.161 175.510 0.068 0.000 1.059 53 N CA 1.067 54.154 53.050 0.063 0.000 0.720 53 N CB -0.786 37.726 38.487 0.042 0.000 0.983 53 N HN 0.115 nan 8.380 nan 0.000 0.544 54 T N 0.280 114.892 114.554 0.097 0.000 2.821 54 T HA 0.361 4.720 4.350 0.015 0.000 0.307 54 T C 0.041 174.746 174.700 0.008 0.000 1.034 54 T CA -0.283 61.850 62.100 0.056 0.000 0.953 54 T CB 0.943 69.857 68.868 0.077 0.000 0.968 54 T HN 0.360 nan 8.240 nan 0.000 0.462 55 S N 5.285 120.973 115.700 -0.020 0.000 2.474 55 S HA 0.628 5.107 4.470 0.015 0.000 0.276 55 S C -0.303 174.231 174.600 -0.111 0.000 1.227 55 S CA -0.664 57.511 58.200 -0.042 0.000 1.050 55 S CB -0.172 63.019 63.200 -0.015 0.000 0.939 55 S HN 0.556 nan 8.310 nan 0.000 0.490 56 L N 2.557 123.680 121.223 -0.165 0.000 2.354 56 L HA 0.578 4.927 4.340 0.015 0.000 0.264 56 L C -0.815 175.956 176.870 -0.165 0.000 1.008 56 L CA -0.903 53.790 54.840 -0.245 0.000 0.819 56 L CB 2.097 43.852 42.059 -0.506 0.000 1.339 56 L HN 0.570 nan 8.230 nan 0.000 0.420 57 D N 2.231 122.548 120.400 -0.138 0.000 2.462 57 D HA 0.448 5.097 4.640 0.015 0.000 0.249 57 D C -0.718 175.515 176.300 -0.113 0.000 1.117 57 D CA -0.184 53.756 54.000 -0.100 0.000 0.900 57 D CB 0.638 41.405 40.800 -0.055 0.000 1.039 57 D HN 0.259 nan 8.370 nan 0.000 0.516 58 L N 1.007 122.143 121.223 -0.145 0.000 2.439 58 L HA 0.333 4.682 4.340 0.015 0.000 0.259 58 L C 0.917 177.676 176.870 -0.186 0.000 1.129 58 L CA -0.700 54.056 54.840 -0.140 0.000 0.803 58 L CB 1.164 43.139 42.059 -0.140 0.000 1.161 58 L HN 0.214 nan 8.230 nan 0.000 0.462 59 S N -0.071 115.520 115.700 -0.181 0.000 2.473 59 S HA 0.145 4.624 4.470 0.015 0.000 0.312 59 S C 0.709 175.077 174.600 -0.388 0.000 1.087 59 S CA -0.596 57.457 58.200 -0.246 0.000 1.077 59 S CB 0.310 63.392 63.200 -0.197 0.000 1.065 59 S HN 0.602 nan 8.310 nan 0.000 0.510 60 E N 2.686 122.573 120.200 -0.522 0.000 2.110 60 E HA -0.156 4.203 4.350 0.015 0.000 0.193 60 E C 1.895 178.204 176.600 -0.483 0.000 0.988 60 E CA 1.021 56.987 56.400 -0.722 0.000 0.804 60 E CB -0.060 28.798 29.700 -1.402 0.000 0.745 60 E HN 0.643 nan 8.360 nan 0.000 0.458 61 Q N 0.878 120.512 119.800 -0.278 0.000 2.096 61 Q HA -0.225 4.124 4.340 0.015 0.000 0.204 61 Q C 1.930 177.569 176.000 -0.601 0.000 0.982 61 Q CA 1.948 57.616 55.803 -0.225 0.000 0.850 61 Q CB -0.144 28.547 28.738 -0.078 0.000 0.901 61 Q HN 0.403 nan 8.270 nan 0.000 0.422 62 E N -0.956 118.652 120.200 -0.987 0.000 2.097 62 E HA -0.229 4.130 4.350 0.015 0.000 0.196 62 E C 1.595 177.862 176.600 -0.554 0.000 1.000 62 E CA 1.338 57.174 56.400 -0.939 0.000 0.804 62 E CB -0.096 29.226 29.700 -0.631 0.000 0.740 62 E HN 0.316 nan 8.360 nan 0.000 0.454 63 L N 0.133 121.047 121.223 -0.516 0.000 2.017 63 L HA -0.174 4.175 4.340 0.015 0.000 0.208 63 L C 2.503 179.261 176.870 -0.188 0.000 1.073 63 L CA 1.074 55.634 54.840 -0.466 0.000 0.745 63 L CB -0.913 40.831 42.059 -0.524 0.000 0.894 63 L HN 0.087 nan 8.230 nan 0.000 0.432 64 V N -0.034 119.764 119.914 -0.194 0.000 2.278 64 V HA -0.365 3.764 4.120 0.015 0.000 0.251 64 V C 2.129 178.273 176.094 0.082 0.000 1.062 64 V CA 2.194 64.539 62.300 0.075 0.000 1.038 64 V CB -0.552 31.297 31.823 0.043 0.000 0.646 64 V HN 0.468 nan 8.190 nan 0.000 0.447 65 D N -1.473 118.911 120.400 -0.027 0.000 2.201 65 D HA -0.038 4.611 4.640 0.015 0.000 0.209 65 D C 1.976 178.262 176.300 -0.023 0.000 0.961 65 D CA 1.501 55.508 54.000 0.012 0.000 0.861 65 D CB -0.226 40.625 40.800 0.085 0.000 0.997 65 D HN 0.484 nan 8.370 nan 0.000 0.486 66 c N 0.357 118.878 118.600 -0.132 0.000 2.611 66 c HA 0.436 5.015 4.570 0.015 0.000 0.282 66 c C 2.504 176.469 174.090 -0.207 0.000 1.321 66 c CA 0.223 56.470 56.329 -0.137 0.000 1.747 66 c CB -0.265 42.157 42.510 -0.146 0.000 2.124 66 c HN 0.308 nan 8.230 nan 0.000 0.531 67 A N -0.438 122.172 122.820 -0.350 0.000 2.044 67 A HA 0.229 4.558 4.320 0.015 0.000 0.213 67 A C 1.277 178.794 177.584 -0.111 0.000 1.169 67 A CA 0.828 52.738 52.037 -0.212 0.000 0.724 67 A CB -0.129 18.744 19.000 -0.212 0.000 0.840 67 A HN 0.415 nan 8.150 nan 0.000 0.463 68 S N -1.571 114.064 115.700 -0.109 0.000 2.664 68 S HA 0.425 4.904 4.470 0.015 0.000 0.304 68 S C 0.349 174.802 174.600 -0.246 0.000 1.099 68 S CA -0.513 57.507 58.200 -0.300 0.000 1.003 68 S CB 1.359 64.343 63.200 -0.359 0.000 1.092 68 S HN 0.405 nan 8.310 nan 0.000 0.525 69 Q N 0.391 119.947 119.800 -0.407 0.000 2.356 69 Q HA 0.110 4.459 4.340 0.015 0.000 0.205 69 Q C -0.618 175.333 176.000 -0.082 0.000 0.901 69 Q CA 0.370 56.067 55.803 -0.176 0.000 0.938 69 Q CB 0.172 28.884 28.738 -0.042 0.000 1.081 69 Q HN 0.848 nan 8.270 nan 0.000 0.517 70 H N -5.027 114.052 119.070 0.015 0.000 3.582 70 H HA 0.262 4.827 4.556 0.015 0.000 0.218 70 H C 0.803 176.233 175.328 0.170 0.000 1.325 70 H CA -0.246 55.858 56.048 0.094 0.000 1.176 70 H CB -0.601 29.172 29.762 0.018 0.000 2.765 70 H HN 0.078 nan 8.280 nan 0.000 0.553 71 G N -0.245 108.648 108.800 0.155 0.000 2.527 71 G HA2 -0.213 3.756 3.960 0.015 0.000 0.219 71 G HA3 -0.213 3.756 3.960 0.015 0.000 0.219 71 G C 0.972 176.176 174.900 0.508 0.000 1.117 71 G CA 1.112 46.479 45.100 0.445 0.000 0.759 71 G HN 0.587 nan 8.290 nan 0.000 0.556 72 c N -0.326 118.456 118.600 0.304 0.000 2.791 72 c HA 0.301 4.880 4.570 0.015 0.000 0.270 72 c C 1.198 175.206 174.090 -0.137 0.000 1.257 72 c CA -0.227 56.153 56.329 0.087 0.000 1.699 72 c CB -0.865 41.602 42.510 -0.072 0.000 1.904 72 c HN 0.562 nan 8.230 nan 0.000 0.603 73 H N -0.044 119.163 119.070 0.228 0.000 2.581 73 H HA 0.438 5.003 4.556 0.016 0.000 0.275 73 H C 0.961 176.378 175.328 0.148 0.000 1.126 73 H CA 0.838 56.981 56.048 0.158 0.000 1.097 73 H CB 0.029 29.847 29.762 0.093 0.000 1.626 73 H HN 0.362 nan 8.280 nan 0.000 0.565 74 G N 0.267 109.228 108.800 0.269 0.000 2.712 74 G HA2 0.053 4.022 3.960 0.015 0.000 0.686 74 G HA3 0.053 4.022 3.960 0.015 0.000 0.686 74 G C -1.377 173.412 174.900 -0.186 0.000 1.181 74 G CA -0.352 44.817 45.100 0.116 0.000 0.762 74 G HN 0.297 nan 8.290 nan 0.000 0.641 75 D N -1.239 118.743 120.400 -0.697 0.000 2.851 75 D HA 0.682 5.331 4.640 0.015 0.000 0.339 75 D C 0.591 176.510 176.300 -0.634 0.000 1.347 75 D CA 0.504 53.970 54.000 -0.891 0.000 0.888 75 D CB 1.345 41.144 40.800 -1.668 0.000 1.431 75 D HN 1.052 nan 8.370 nan 0.000 0.509 76 T N -0.674 113.583 114.554 -0.495 0.000 2.909 76 T HA 0.412 4.771 4.350 0.015 0.000 0.289 76 T C 2.018 176.631 174.700 -0.145 0.000 1.005 76 T CA -0.511 61.428 62.100 -0.269 0.000 1.084 76 T CB 0.698 69.422 68.868 -0.241 0.000 0.975 76 T HN 0.369 nan 8.240 nan 0.000 0.509 77 I N 2.294 122.765 120.570 -0.165 0.000 2.118 77 I HA -0.083 4.096 4.170 0.015 0.000 0.241 77 I C -0.615 175.288 176.117 -0.357 0.000 1.070 77 I CA 1.249 62.413 61.300 -0.226 0.000 1.327 77 I CB -1.125 36.639 38.000 -0.394 0.000 1.034 77 I HN 0.558 nan 8.210 nan 0.000 0.405 78 P HA -0.196 nan 4.420 nan 0.000 0.217 78 P C 1.467 178.618 177.300 -0.249 0.000 1.148 78 P CA 1.353 64.195 63.100 -0.430 0.000 0.828 78 P CB -0.066 31.488 31.700 -0.244 0.000 0.783 79 R N -0.010 120.389 120.500 -0.168 0.000 2.083 79 R HA -0.100 4.249 4.340 0.015 0.000 0.237 79 R C 2.333 178.656 176.300 0.037 0.000 1.137 79 R CA 2.216 58.255 56.100 -0.102 0.000 0.951 79 R CB -1.481 28.672 30.300 -0.245 0.000 0.851 79 R HN 0.167 nan 8.270 nan 0.000 0.434 80 G N 0.220 109.117 108.800 0.163 0.000 2.404 80 G HA2 -0.191 3.778 3.960 0.015 0.000 0.215 80 G HA3 -0.191 3.778 3.960 0.015 0.000 0.215 80 G C 1.517 176.426 174.900 0.016 0.000 1.174 80 G CA 0.954 46.174 45.100 0.201 0.000 0.780 80 G HN 0.324 nan 8.290 nan 0.000 0.537 81 I N 0.716 121.185 120.570 -0.169 0.000 2.226 81 I HA -0.140 4.039 4.170 0.015 0.000 0.245 81 I C 2.754 178.706 176.117 -0.276 0.000 1.100 81 I CA 1.194 62.310 61.300 -0.307 0.000 1.374 81 I CB -0.268 37.337 38.000 -0.657 0.000 1.057 81 I HN 0.281 nan 8.210 nan 0.000 0.413 82 E N 0.058 120.094 120.200 -0.272 0.000 2.110 82 E HA -0.277 4.082 4.350 0.015 0.000 0.193 82 E C 2.068 178.683 176.600 0.025 0.000 0.988 82 E CA 1.414 57.780 56.400 -0.057 0.000 0.804 82 E CB -0.296 29.416 29.700 0.020 0.000 0.745 82 E HN 0.510 nan 8.360 nan 0.000 0.458 83 Y N 1.449 121.724 120.300 -0.041 0.000 2.145 83 Y HA -0.220 4.339 4.550 0.015 0.000 0.286 83 Y C 2.011 177.911 175.900 -0.000 0.000 1.145 83 Y CA 1.491 59.586 58.100 -0.007 0.000 1.148 83 Y CB -0.087 38.379 38.460 0.010 0.000 0.981 83 Y HN -0.068 nan 8.280 nan 0.000 0.507 84 I N 0.281 120.921 120.570 0.118 0.000 2.226 84 I HA -0.361 3.818 4.170 0.015 0.000 0.245 84 I C 2.624 178.745 176.117 0.008 0.000 1.100 84 I CA 1.863 63.204 61.300 0.068 0.000 1.374 84 I CB -0.593 37.453 38.000 0.077 0.000 1.057 84 I HN 0.341 nan 8.210 nan 0.000 0.413 85 Q N 0.813 120.618 119.800 0.009 0.000 2.112 85 Q HA -0.299 4.050 4.340 0.015 0.000 0.206 85 Q C 2.204 178.191 176.000 -0.021 0.000 0.987 85 Q CA 1.899 57.719 55.803 0.028 0.000 0.858 85 Q CB -0.041 28.756 28.738 0.097 0.000 0.905 85 Q HN 0.558 nan 8.270 nan 0.000 0.420 86 Q N -1.091 118.661 119.800 -0.081 0.000 2.163 86 Q HA 0.002 4.352 4.340 0.015 0.000 0.198 86 Q C 1.075 176.963 176.000 -0.187 0.000 0.954 86 Q CA 1.056 56.785 55.803 -0.124 0.000 0.851 86 Q CB 0.502 29.150 28.738 -0.150 0.000 0.928 86 Q HN 0.500 nan 8.270 nan 0.000 0.459 87 N N -1.293 117.230 118.700 -0.294 0.000 2.239 87 N HA 0.118 4.867 4.740 0.015 0.000 0.208 87 N C 0.450 175.863 175.510 -0.162 0.000 1.200 87 N CA 0.860 53.710 53.050 -0.334 0.000 0.895 87 N CB 1.467 39.550 38.487 -0.672 0.000 1.085 87 N HN 0.174 nan 8.380 nan 0.000 0.500 88 G N 1.417 110.170 108.800 -0.078 0.000 2.894 88 G HA2 -0.185 3.784 3.960 0.015 0.000 0.247 88 G HA3 -0.185 3.784 3.960 0.015 0.000 0.247 88 G C -0.342 174.661 174.900 0.172 0.000 1.442 88 G CA -0.003 45.147 45.100 0.084 0.000 0.897 88 G HN 0.527 nan 8.290 nan 0.000 0.550 89 V N -2.668 117.362 119.914 0.192 0.000 3.007 89 V HA 0.904 5.033 4.120 0.015 0.000 0.311 89 V C 0.820 176.937 176.094 0.038 0.000 1.120 89 V CA -0.207 62.191 62.300 0.163 0.000 0.980 89 V CB 1.117 33.011 31.823 0.118 0.000 1.033 89 V HN 2.318 nan 8.190 nan 0.000 0.429 90 V N 0.039 119.922 119.914 -0.051 0.000 3.295 90 V HA 0.631 4.760 4.120 0.015 0.000 0.308 90 V C 0.159 176.253 176.094 0.001 0.000 1.068 90 V CA -0.467 61.770 62.300 -0.105 0.000 1.062 90 V CB 0.748 32.488 31.823 -0.138 0.000 1.162 90 V HN 1.028 nan 8.190 nan 0.000 0.456 91 E N 0.131 120.349 120.200 0.030 0.000 2.349 91 E HA 0.166 4.525 4.350 0.015 0.000 0.265 91 E C 0.807 177.418 176.600 0.019 0.000 1.064 91 E CA 0.131 56.545 56.400 0.023 0.000 0.886 91 E CB 1.303 31.030 29.700 0.044 0.000 1.036 91 E HN 0.907 nan 8.360 nan 0.000 0.413 92 E N 2.968 123.165 120.200 -0.005 0.000 2.114 92 E HA -0.298 4.061 4.350 0.015 0.000 0.199 92 E C 1.754 178.385 176.600 0.051 0.000 1.008 92 E CA 2.188 58.597 56.400 0.016 0.000 0.810 92 E CB 0.002 29.699 29.700 -0.004 0.000 0.739 92 E HN 0.561 nan 8.360 nan 0.000 0.456 93 R N -0.348 120.172 120.500 0.033 0.000 2.139 93 R HA -0.082 4.267 4.340 0.015 0.000 0.243 93 R C 1.894 178.218 176.300 0.039 0.000 1.145 93 R CA 1.781 57.900 56.100 0.032 0.000 0.976 93 R CB -0.519 29.793 30.300 0.021 0.000 0.866 93 R HN 0.054 nan 8.270 nan 0.000 0.449 94 S N -1.285 114.445 115.700 0.051 0.000 2.524 94 S HA 0.091 4.570 4.470 0.015 0.000 0.215 94 S C -0.704 173.951 174.600 0.093 0.000 0.986 94 S CA -0.289 57.936 58.200 0.041 0.000 0.911 94 S CB 0.303 63.512 63.200 0.016 0.000 0.805 94 S HN 0.362 nan 8.310 nan 0.000 0.501 95 Y N 2.355 122.644 120.300 -0.018 0.000 2.517 95 Y HA 0.352 4.911 4.550 0.015 0.000 0.328 95 Y C -3.196 172.704 175.900 0.001 0.000 1.130 95 Y CA -3.133 54.959 58.100 -0.013 0.000 1.280 95 Y CB 0.590 39.038 38.460 -0.021 0.000 1.101 95 Y HN 0.004 nan 8.280 nan 0.000 0.610 96 P HA 0.078 nan 4.420 nan 0.000 0.272 96 P C -0.990 176.430 177.300 0.199 0.000 1.230 96 P CA 0.065 63.270 63.100 0.175 0.000 0.788 96 P CB 0.952 32.716 31.700 0.106 0.000 0.949 97 Y N 1.889 122.214 120.300 0.041 0.000 2.350 97 Y HA 0.312 4.871 4.550 0.014 0.000 0.340 97 Y C 0.886 176.820 175.900 0.056 0.000 1.006 97 Y CA -0.134 57.984 58.100 0.031 0.000 1.166 97 Y CB 0.572 39.052 38.460 0.032 0.000 1.168 97 Y HN 0.148 nan 8.280 nan 0.000 0.502 98 V N 2.391 121.992 119.914 -0.521 0.000 3.252 98 V HA 0.493 4.622 4.120 0.015 0.000 0.320 98 V C 0.831 176.631 176.094 -0.491 0.000 1.459 98 V CA -0.147 61.936 62.300 -0.361 0.000 1.095 98 V CB -0.468 31.269 31.823 -0.142 0.000 0.997 98 V HN 1.257 nan 8.190 nan 0.000 0.469 99 A N 1.376 123.583 122.820 -1.021 0.000 2.704 99 A HA -0.218 4.111 4.320 0.015 0.000 0.299 99 A C 0.612 178.059 177.584 -0.229 0.000 1.507 99 A CA 1.884 53.579 52.037 -0.569 0.000 0.776 99 A CB -1.819 17.025 19.000 -0.260 0.000 1.027 99 A HN 1.347 nan 8.150 nan 0.000 0.475 100 R N -1.562 118.823 120.500 -0.192 0.000 2.734 100 R HA 0.620 4.970 4.340 0.015 0.000 0.271 100 R C -0.864 175.434 176.300 -0.004 0.000 1.021 100 R CA -0.906 55.157 56.100 -0.062 0.000 0.893 100 R CB 0.782 31.058 30.300 -0.040 0.000 1.244 100 R HN 0.278 nan 8.270 nan 0.000 0.464 101 E N 1.314 121.546 120.200 0.053 0.000 2.324 101 E HA 0.074 4.433 4.350 0.015 0.000 0.271 101 E C -0.680 175.960 176.600 0.066 0.000 1.028 101 E CA 0.331 56.783 56.400 0.087 0.000 0.890 101 E CB 1.093 30.879 29.700 0.144 0.000 1.004 101 E HN 0.299 nan 8.360 nan 0.000 0.431 102 Q N 1.770 121.614 119.800 0.072 0.000 2.484 102 Q HA 0.392 4.741 4.340 0.015 0.000 0.285 102 Q C -0.833 175.213 176.000 0.076 0.000 1.097 102 Q CA -1.246 54.599 55.803 0.069 0.000 0.802 102 Q CB 1.555 30.343 28.738 0.083 0.000 1.444 102 Q HN 0.279 nan 8.270 nan 0.000 0.429 103 R N 0.232 120.768 120.500 0.059 0.000 2.590 103 R HA 0.102 4.451 4.340 0.015 0.000 0.274 103 R C -0.083 176.268 176.300 0.084 0.000 1.061 103 R CA -0.286 55.848 56.100 0.056 0.000 1.081 103 R CB -0.125 30.196 30.300 0.034 0.000 0.984 103 R HN 0.635 nan 8.270 nan 0.000 0.448 104 c N 4.372 123.028 118.600 0.094 0.000 2.653 104 c HA 0.185 4.764 4.570 0.015 0.000 0.421 104 c C 0.420 174.583 174.090 0.121 0.000 1.334 104 c CA -0.226 56.191 56.329 0.148 0.000 1.885 104 c CB -0.388 42.194 42.510 0.119 0.000 2.645 104 c HN 0.609 nan 8.230 nan 0.000 0.601 105 R N 3.776 124.367 120.500 0.153 0.000 2.787 105 R HA 0.548 4.897 4.340 0.015 0.000 0.271 105 R C -0.796 175.557 176.300 0.089 0.000 0.993 105 R CA -0.794 55.283 56.100 -0.037 0.000 0.993 105 R CB 1.142 31.189 30.300 -0.421 0.000 1.155 105 R HN 0.624 nan 8.270 nan 0.000 0.486 106 R N 1.210 121.730 120.500 0.034 0.000 2.748 106 R HA 0.244 4.593 4.340 0.015 0.000 0.283 106 R C -2.255 174.073 176.300 0.047 0.000 1.507 106 R CA -1.238 54.922 56.100 0.101 0.000 1.666 106 R CB 0.391 30.752 30.300 0.102 0.000 1.237 106 R HN 0.454 nan 8.270 nan 0.000 0.633 107 P HA -0.011 nan 4.420 nan 0.000 0.268 107 P C -0.799 176.518 177.300 0.028 0.000 1.208 107 P CA -0.180 62.908 63.100 -0.021 0.000 0.777 107 P CB 0.685 32.352 31.700 -0.055 0.000 0.875 108 N N 0.328 119.037 118.700 0.015 0.000 2.415 108 N HA 0.369 5.118 4.740 0.015 0.000 0.246 108 N C -0.376 175.135 175.510 0.002 0.000 1.078 108 N CA 0.095 53.165 53.050 0.034 0.000 0.942 108 N CB 0.412 38.913 38.487 0.023 0.000 1.140 108 N HN 0.289 nan 8.380 nan 0.000 0.501 109 S N 0.962 116.649 115.700 -0.021 0.000 2.587 109 S HA 0.183 4.662 4.470 0.015 0.000 0.269 109 S C -1.493 172.999 174.600 -0.180 0.000 1.154 109 S CA -0.778 57.367 58.200 -0.092 0.000 0.824 109 S CB 1.109 64.246 63.200 -0.104 0.000 1.118 109 S HN 0.563 nan 8.310 nan 0.000 0.462 110 Q N 1.816 121.505 119.800 -0.185 0.000 2.337 110 Q HA 0.136 4.485 4.340 0.015 0.000 0.270 110 Q C -0.856 174.843 176.000 -0.502 0.000 1.002 110 Q CA 0.241 55.872 55.803 -0.286 0.000 0.888 110 Q CB 0.289 28.811 28.738 -0.359 0.000 1.222 110 Q HN 0.619 nan 8.270 nan 0.000 0.400 111 H N 4.087 122.938 119.070 -0.365 0.000 2.519 111 H HA 0.140 4.706 4.556 0.016 0.000 0.316 111 H C -1.158 173.937 175.328 -0.388 0.000 1.065 111 H CA -0.374 55.515 56.048 -0.266 0.000 1.264 111 H CB 0.455 30.144 29.762 -0.122 0.000 1.413 111 H HN 0.579 nan 8.280 nan 0.000 0.465 112 Y N 1.702 122.031 120.300 0.048 0.000 2.404 112 Y HA 0.335 4.895 4.550 0.017 0.000 0.344 112 Y C 0.995 176.988 175.900 0.154 0.000 0.970 112 Y CA -0.438 57.690 58.100 0.047 0.000 1.180 112 Y CB 1.368 39.684 38.460 -0.240 0.000 1.138 112 Y HN 0.700 nan 8.280 nan 0.000 0.510 113 G N 2.901 111.903 108.800 0.337 0.000 2.820 113 G HA2 0.753 4.722 3.960 0.015 0.000 0.291 113 G HA3 0.753 4.722 3.960 0.015 0.000 0.291 113 G C -0.720 174.314 174.900 0.223 0.000 1.323 113 G CA -0.930 44.307 45.100 0.229 0.000 1.055 113 G HN 0.666 nan 8.290 nan 0.000 0.520 114 I N -3.503 117.130 120.570 0.105 0.000 3.264 114 I HA 0.699 4.878 4.170 0.015 0.000 0.309 114 I C 0.994 177.117 176.117 0.010 0.000 1.099 114 I CA -0.775 60.539 61.300 0.025 0.000 0.989 114 I CB 2.069 40.088 38.000 0.032 0.000 1.250 114 I HN 0.476 nan 8.210 nan 0.000 0.478 115 S N 0.547 116.231 115.700 -0.026 0.000 2.456 115 S HA 0.228 4.707 4.470 0.015 0.000 0.224 115 S C 0.516 175.123 174.600 0.012 0.000 1.035 115 S CA 0.400 58.587 58.200 -0.021 0.000 0.940 115 S CB -0.330 62.834 63.200 -0.060 0.000 0.799 115 S HN 0.830 nan 8.310 nan 0.000 0.508 116 N N -1.390 117.335 118.700 0.042 0.000 3.356 116 N HA 0.295 5.044 4.740 0.015 0.000 0.246 116 N C -2.027 173.590 175.510 0.178 0.000 1.480 116 N CA -0.190 52.907 53.050 0.077 0.000 0.877 116 N CB 1.273 39.749 38.487 -0.017 0.000 1.431 116 N HN 0.332 nan 8.380 nan 0.000 0.500 117 Y N -1.524 118.782 120.300 0.011 0.000 2.705 117 Y HA 0.799 5.358 4.550 0.016 0.000 0.332 117 Y C -0.698 175.237 175.900 0.058 0.000 1.221 117 Y CA -1.147 56.975 58.100 0.038 0.000 1.059 117 Y CB 0.568 39.061 38.460 0.055 0.000 1.298 117 Y HN 0.848 nan 8.280 nan 0.000 0.459 118 c N 0.026 118.667 118.600 0.069 0.000 3.320 118 c HA 0.738 5.317 4.570 0.015 0.000 0.335 118 c C -1.579 172.604 174.090 0.155 0.000 1.430 118 c CA -0.805 55.516 56.329 -0.014 0.000 1.271 118 c CB 1.618 44.106 42.510 -0.035 0.000 1.609 118 c HN 1.210 nan 8.230 nan 0.000 0.457 119 Q N 0.679 120.515 119.800 0.061 0.000 2.331 119 Q HA 0.669 5.018 4.340 0.015 0.000 0.267 119 Q C -1.178 174.809 176.000 -0.021 0.000 1.006 119 Q CA -0.585 55.191 55.803 -0.045 0.000 0.818 119 Q CB 1.294 29.993 28.738 -0.065 0.000 1.276 119 Q HN 0.738 nan 8.270 nan 0.000 0.450 120 I N 4.762 125.291 120.570 -0.069 0.000 2.483 120 I HA 0.094 4.273 4.170 0.015 0.000 0.291 120 I C -0.871 175.257 176.117 0.018 0.000 1.112 120 I CA 0.235 61.516 61.300 -0.032 0.000 1.350 120 I CB -0.121 37.841 38.000 -0.063 0.000 1.419 120 I HN 0.523 nan 8.210 nan 0.000 0.523 121 Y N 8.856 129.100 120.300 -0.093 0.000 2.442 121 Y HA 0.443 5.001 4.550 0.015 0.000 0.330 121 Y C -2.492 173.372 175.900 -0.060 0.000 1.100 121 Y CA -2.343 55.705 58.100 -0.087 0.000 1.034 121 Y CB 1.692 40.107 38.460 -0.074 0.000 1.285 121 Y HN 0.378 nan 8.280 nan 0.000 0.440 122 P HA 0.169 nan 4.420 nan 0.000 0.268 122 P C -2.719 174.353 177.300 -0.380 0.000 1.204 122 P CA -0.864 61.638 63.100 -0.995 0.000 0.768 122 P CB 0.099 31.363 31.700 -0.726 0.000 0.842 123 P HA -0.003 nan 4.420 nan 0.000 0.265 123 P C -0.374 176.857 177.300 -0.114 0.000 1.187 123 P CA 0.789 63.801 63.100 -0.146 0.000 0.766 123 P CB 0.645 32.258 31.700 -0.146 0.000 0.820 124 D N 1.226 121.587 120.400 -0.066 0.000 2.745 124 D HA 0.013 4.662 4.640 0.015 0.000 0.221 124 D C 0.278 176.598 176.300 0.033 0.000 1.237 124 D CA -0.590 53.394 54.000 -0.025 0.000 0.781 124 D CB 1.481 42.250 40.800 -0.051 0.000 1.575 124 D HN -0.016 nan 8.370 nan 0.000 0.482 125 V N 2.932 122.898 119.914 0.086 0.000 2.453 125 V HA -0.146 3.983 4.120 0.015 0.000 0.247 125 V C 2.397 178.563 176.094 0.120 0.000 1.048 125 V CA 1.497 63.922 62.300 0.208 0.000 1.049 125 V CB -0.451 31.474 31.823 0.170 0.000 0.672 125 V HN 0.515 nan 8.190 nan 0.000 0.457 126 K N 0.540 120.951 120.400 0.019 0.000 2.032 126 K HA -0.205 4.124 4.320 0.015 0.000 0.209 126 K C 2.181 178.786 176.600 0.008 0.000 1.048 126 K CA 1.712 57.989 56.287 -0.017 0.000 0.927 126 K CB -0.495 31.989 32.500 -0.027 0.000 0.712 126 K HN 0.524 nan 8.250 nan 0.000 0.441 127 Q N -0.523 119.283 119.800 0.011 0.000 2.167 127 Q HA -0.046 4.303 4.340 0.015 0.000 0.202 127 Q C 2.124 178.140 176.000 0.026 0.000 0.970 127 Q CA 1.233 57.042 55.803 0.010 0.000 0.855 127 Q CB -0.068 28.663 28.738 -0.012 0.000 0.911 127 Q HN 0.336 nan 8.270 nan 0.000 0.438 128 I N 0.270 120.864 120.570 0.041 0.000 2.179 128 I HA -0.313 3.866 4.170 0.015 0.000 0.242 128 I C 2.322 178.514 176.117 0.124 0.000 1.088 128 I CA 1.302 62.619 61.300 0.029 0.000 1.357 128 I CB -0.212 37.734 38.000 -0.090 0.000 1.051 128 I HN 0.117 nan 8.210 nan 0.000 0.409 129 R N 0.656 121.243 120.500 0.144 0.000 2.073 129 R HA -0.178 4.172 4.340 0.015 0.000 0.234 129 R C 2.225 178.624 176.300 0.165 0.000 1.134 129 R CA 1.555 57.714 56.100 0.098 0.000 0.952 129 R CB -0.394 29.743 30.300 -0.272 0.000 0.850 129 R HN 0.456 nan 8.270 nan 0.000 0.433 130 E N 0.585 120.839 120.200 0.089 0.000 2.058 130 E HA -0.228 4.131 4.350 0.015 0.000 0.194 130 E C 2.134 178.791 176.600 0.095 0.000 0.997 130 E CA 1.269 57.719 56.400 0.082 0.000 0.801 130 E CB -0.192 29.534 29.700 0.044 0.000 0.746 130 E HN 0.382 nan 8.360 nan 0.000 0.450 131 A N 1.466 124.338 122.820 0.087 0.000 1.873 131 A HA -0.217 4.112 4.320 0.015 0.000 0.218 131 A C 2.267 179.928 177.584 0.128 0.000 1.193 131 A CA 1.429 53.519 52.037 0.088 0.000 0.629 131 A CB -0.922 18.115 19.000 0.061 0.000 0.826 131 A HN 0.146 nan 8.150 nan 0.000 0.447 132 L N -0.693 120.635 121.223 0.174 0.000 2.043 132 L HA -0.232 4.117 4.340 0.015 0.000 0.212 132 L C 2.832 179.847 176.870 0.240 0.000 1.075 132 L CA 1.973 56.947 54.840 0.224 0.000 0.752 132 L CB -0.991 41.259 42.059 0.318 0.000 0.891 132 L HN 0.395 nan 8.230 nan 0.000 0.432 133 T N -1.225 113.466 114.554 0.228 0.000 2.746 133 T HA -0.238 4.122 4.350 0.015 0.000 0.267 133 T C 1.886 176.618 174.700 0.053 0.000 1.039 133 T CA 1.394 63.608 62.100 0.189 0.000 1.142 133 T CB -0.156 68.817 68.868 0.174 0.000 0.866 133 T HN 0.413 nan 8.240 nan 0.000 0.444 134 Q N 0.155 119.981 119.800 0.042 0.000 2.269 134 Q HA -0.006 4.343 4.340 0.015 0.000 0.201 134 Q C 2.519 178.508 176.000 -0.018 0.000 0.946 134 Q CA 1.398 57.197 55.803 -0.007 0.000 0.877 134 Q CB 0.105 28.865 28.738 0.037 0.000 0.963 134 Q HN 0.673 nan 8.270 nan 0.000 0.472 135 T N -4.914 109.672 114.554 0.054 0.000 3.000 135 T HA 0.055 4.414 4.350 0.015 0.000 0.248 135 T C 0.252 175.021 174.700 0.115 0.000 1.034 135 T CA 0.057 62.246 62.100 0.148 0.000 1.060 135 T CB -0.086 68.917 68.868 0.225 0.000 0.983 135 T HN 0.354 nan 8.240 nan 0.000 0.482 136 H N 1.193 120.292 119.070 0.049 0.000 2.861 136 H HA -0.122 4.444 4.556 0.017 0.000 0.289 136 H C -0.856 174.506 175.328 0.056 0.000 1.176 136 H CA 0.460 56.520 56.048 0.020 0.000 1.146 136 H CB -1.846 27.885 29.762 -0.052 0.000 1.330 136 H HN 0.395 nan 8.280 nan 0.000 0.379 137 T N 0.149 114.830 114.554 0.212 0.000 2.841 137 T HA 0.601 4.960 4.350 0.015 0.000 0.283 137 T C 0.192 174.974 174.700 0.136 0.000 1.000 137 T CA -0.119 62.089 62.100 0.179 0.000 0.977 137 T CB 1.778 70.775 68.868 0.216 0.000 0.979 137 T HN 0.450 nan 8.240 nan 0.000 0.446 138 A N 3.528 126.416 122.820 0.113 0.000 2.520 138 A HA 0.500 4.829 4.320 0.015 0.000 0.245 138 A C 0.041 177.668 177.584 0.072 0.000 1.072 138 A CA -0.098 51.993 52.037 0.089 0.000 0.761 138 A CB -0.360 18.691 19.000 0.085 0.000 1.004 138 A HN 0.849 nan 8.150 nan 0.000 0.499 139 I N 1.984 122.580 120.570 0.045 0.000 2.359 139 I HA 0.404 4.583 4.170 0.015 0.000 0.294 139 I C 0.809 176.936 176.117 0.017 0.000 0.987 139 I CA -0.201 61.116 61.300 0.029 0.000 1.225 139 I CB 1.711 39.700 38.000 -0.019 0.000 1.366 139 I HN 0.735 nan 8.210 nan 0.000 0.466 140 A N 7.054 129.918 122.820 0.072 0.000 2.409 140 A HA 0.588 4.917 4.320 0.015 0.000 0.267 140 A C -0.244 177.410 177.584 0.116 0.000 1.127 140 A CA -0.291 51.792 52.037 0.077 0.000 0.795 140 A CB 0.362 19.417 19.000 0.091 0.000 1.061 140 A HN 0.612 nan 8.150 nan 0.000 0.502 141 V N 0.494 120.427 119.914 0.031 0.000 3.102 141 V HA 0.848 4.977 4.120 0.015 0.000 0.312 141 V C -0.764 175.359 176.094 0.049 0.000 1.135 141 V CA -1.082 61.239 62.300 0.034 0.000 1.022 141 V CB 1.624 33.384 31.823 -0.105 0.000 1.056 141 V HN 0.593 nan 8.190 nan 0.000 0.436 142 I N 3.203 123.845 120.570 0.119 0.000 2.412 142 I HA 0.608 4.787 4.170 0.015 0.000 0.296 142 I C -0.031 176.170 176.117 0.140 0.000 0.987 142 I CA -0.471 60.904 61.300 0.124 0.000 1.180 142 I CB 1.617 39.711 38.000 0.157 0.000 1.340 142 I HN 0.784 nan 8.210 nan 0.000 0.455 143 I N 1.424 122.061 120.570 0.111 0.000 2.530 143 I HA 0.864 5.043 4.170 0.015 0.000 0.297 143 I C 0.192 176.388 176.117 0.131 0.000 1.011 143 I CA -0.649 60.718 61.300 0.111 0.000 1.107 143 I CB 2.012 40.032 38.000 0.034 0.000 1.285 143 I HN 0.625 nan 8.210 nan 0.000 0.436 144 G N 6.880 115.737 108.800 0.094 0.000 2.504 144 G HA2 0.587 4.556 3.960 0.015 0.000 0.326 144 G HA3 0.587 4.556 3.960 0.015 0.000 0.326 144 G C -0.496 174.312 174.900 -0.154 0.000 1.073 144 G CA -0.524 44.486 45.100 -0.149 0.000 1.030 144 G HN 0.608 nan 8.290 nan 0.000 0.448 145 I N 2.331 122.771 120.570 -0.218 0.000 2.322 145 I HA 0.165 4.344 4.170 0.015 0.000 0.292 145 I C 1.137 177.175 176.117 -0.132 0.000 1.060 145 I CA -0.251 60.931 61.300 -0.195 0.000 1.309 145 I CB 1.552 39.335 38.000 -0.362 0.000 1.415 145 I HN 0.473 nan 8.210 nan 0.000 0.492 146 K N 2.584 122.950 120.400 -0.057 0.000 2.166 146 K HA 0.017 4.347 4.320 0.015 0.000 0.201 146 K C 0.275 176.894 176.600 0.032 0.000 1.052 146 K CA 0.569 56.848 56.287 -0.014 0.000 0.969 146 K CB 0.208 32.716 32.500 0.014 0.000 0.761 146 K HN 0.466 nan 8.250 nan 0.000 0.459 147 D N 1.275 121.709 120.400 0.057 0.000 2.499 147 D HA 0.043 4.692 4.640 0.015 0.000 0.225 147 D C 0.428 176.788 176.300 0.100 0.000 1.124 147 D CA -0.182 53.870 54.000 0.087 0.000 0.938 147 D CB 1.012 41.886 40.800 0.123 0.000 1.014 147 D HN -0.121 nan 8.370 nan 0.000 0.517 148 L N 4.015 125.287 121.223 0.083 0.000 2.109 148 L HA 0.083 4.433 4.340 0.015 0.000 0.207 148 L C 2.194 179.156 176.870 0.155 0.000 1.086 148 L CA 1.430 56.337 54.840 0.112 0.000 0.760 148 L CB -0.323 41.775 42.059 0.064 0.000 0.910 148 L HN 0.304 nan 8.230 nan 0.000 0.437 149 R N -0.716 119.843 120.500 0.098 0.000 2.070 149 R HA -0.174 4.175 4.340 0.015 0.000 0.233 149 R C 2.191 178.383 176.300 -0.179 0.000 1.137 149 R CA 1.529 57.673 56.100 0.073 0.000 0.945 149 R CB -0.395 29.981 30.300 0.126 0.000 0.845 149 R HN 0.461 nan 8.270 nan 0.000 0.430 150 A N 0.296 122.997 122.820 -0.199 0.000 1.908 150 A HA -0.225 4.104 4.320 0.015 0.000 0.218 150 A C 2.016 179.444 177.584 -0.260 0.000 1.181 150 A CA 1.483 53.261 52.037 -0.433 0.000 0.627 150 A CB -0.815 18.176 19.000 -0.015 0.000 0.818 150 A HN 0.518 nan 8.150 nan 0.000 0.445 151 F N 0.379 120.290 119.950 -0.064 0.000 2.102 151 F HA -0.191 4.348 4.527 0.021 0.000 0.298 151 F C 2.555 178.626 175.800 0.452 0.000 1.105 151 F CA 2.270 60.366 58.000 0.161 0.000 1.239 151 F CB -0.353 38.749 39.000 0.170 0.000 0.991 151 F HN 0.293 nan 8.300 nan 0.000 0.474 152 Q N -1.011 119.096 119.800 0.512 0.000 2.124 152 Q HA -0.224 4.125 4.340 0.015 0.000 0.202 152 Q C 1.709 177.949 176.000 0.399 0.000 0.977 152 Q CA 1.710 57.853 55.803 0.566 0.000 0.850 152 Q CB -0.441 28.476 28.738 0.299 0.000 0.901 152 Q HN 0.701 nan 8.270 nan 0.000 0.429 153 H N -2.101 117.117 119.070 0.248 0.000 2.517 153 H HA 0.052 4.616 4.556 0.013 0.000 0.282 153 H C -0.334 174.986 175.328 -0.013 0.000 1.023 153 H CA -0.684 55.424 56.048 0.099 0.000 1.169 153 H CB -0.278 29.526 29.762 0.070 0.000 1.454 153 H HN 0.153 nan 8.280 nan 0.000 0.556 154 Y N 4.379 124.605 120.300 -0.123 0.000 2.721 154 Y HA -0.075 4.488 4.550 0.021 0.000 0.329 154 Y C 0.778 176.421 175.900 -0.429 0.000 1.211 154 Y CA -0.238 57.689 58.100 -0.289 0.000 1.512 154 Y CB 0.677 38.863 38.460 -0.457 0.000 1.249 154 Y HN 0.295 nan 8.280 nan 0.000 0.549 155 D N 2.931 122.814 120.400 -0.862 0.000 2.350 155 D HA 0.115 4.764 4.640 0.015 0.000 0.213 155 D C 1.566 177.379 176.300 -0.811 0.000 1.031 155 D CA 0.591 54.185 54.000 -0.677 0.000 0.861 155 D CB -0.103 40.480 40.800 -0.361 0.000 0.926 155 D HN 0.929 nan 8.370 nan 0.000 0.520 156 G N 0.767 108.703 108.800 -1.440 0.000 2.176 156 G HA2 -0.350 3.619 3.960 0.015 0.000 0.253 156 G HA3 -0.350 3.619 3.960 0.015 0.000 0.253 156 G C 1.129 175.881 174.900 -0.248 0.000 0.979 156 G CA 0.232 44.877 45.100 -0.759 0.000 0.641 156 G HN 0.449 nan 8.290 nan 0.000 0.530 157 R N -0.309 119.993 120.500 -0.330 0.000 2.308 157 R HA 0.288 4.637 4.340 0.015 0.000 0.202 157 R C 0.900 177.135 176.300 -0.108 0.000 0.898 157 R CA 1.074 57.074 56.100 -0.168 0.000 1.046 157 R CB 0.393 30.591 30.300 -0.171 0.000 1.026 157 R HN 0.360 nan 8.270 nan 0.000 0.512 158 T N -0.567 113.968 114.554 -0.032 0.000 2.916 158 T HA 0.447 4.806 4.350 0.015 0.000 0.292 158 T C -0.457 174.312 174.700 0.115 0.000 1.055 158 T CA -0.698 61.417 62.100 0.025 0.000 1.009 158 T CB 1.207 70.108 68.868 0.054 0.000 1.118 158 T HN -0.029 nan 8.240 nan 0.000 0.497 159 I N 4.061 124.636 120.570 0.009 0.000 2.452 159 I HA 0.267 4.446 4.170 0.015 0.000 0.287 159 I C 0.517 176.612 176.117 -0.036 0.000 1.079 159 I CA -0.409 60.895 61.300 0.008 0.000 1.387 159 I CB 0.643 38.633 38.000 -0.017 0.000 1.404 159 I HN 0.552 nan 8.210 nan 0.000 0.522 160 I N 7.337 127.795 120.570 -0.186 0.000 2.668 160 I HA -0.062 4.117 4.170 0.015 0.000 0.285 160 I C 1.042 177.057 176.117 -0.170 0.000 1.168 160 I CA 0.727 61.830 61.300 -0.329 0.000 1.424 160 I CB 0.289 37.864 38.000 -0.709 0.000 1.377 160 I HN 0.726 nan 8.210 nan 0.000 0.560 161 Q N 4.661 124.367 119.800 -0.157 0.000 2.157 161 Q HA 0.136 4.485 4.340 0.015 0.000 0.235 161 Q C -0.534 175.490 176.000 0.040 0.000 0.803 161 Q CA -0.089 55.700 55.803 -0.024 0.000 0.967 161 Q CB 0.945 29.698 28.738 0.025 0.000 1.150 161 Q HN 0.849 nan 8.270 nan 0.000 0.482 162 H N -1.914 117.171 119.070 0.025 0.000 2.977 162 H HA 0.668 5.234 4.556 0.016 0.000 0.350 162 H C -1.732 173.619 175.328 0.038 0.000 1.238 162 H CA -1.164 54.907 56.048 0.039 0.000 1.124 162 H CB 1.559 31.345 29.762 0.040 0.000 1.866 162 H HN -0.120 nan 8.280 nan 0.000 0.550 163 D N 0.535 121.122 120.400 0.311 0.000 2.351 163 D HA 0.185 4.834 4.640 0.015 0.000 0.235 163 D C -1.380 175.031 176.300 0.186 0.000 1.331 163 D CA -0.526 53.611 54.000 0.227 0.000 0.959 163 D CB 0.344 41.219 40.800 0.125 0.000 1.432 163 D HN 0.579 nan 8.370 nan 0.000 0.544 164 N N 2.149 120.966 118.700 0.194 0.000 2.419 164 N HA 0.693 5.442 4.740 0.015 0.000 0.264 164 N C 0.300 175.865 175.510 0.092 0.000 1.031 164 N CA 0.019 53.127 53.050 0.097 0.000 0.951 164 N CB 1.815 40.317 38.487 0.024 0.000 1.101 164 N HN 0.576 nan 8.380 nan 0.000 0.488 165 G N 0.489 109.342 108.800 0.088 0.000 2.335 165 G HA2 0.085 4.054 3.960 0.015 0.000 0.291 165 G HA3 0.085 4.054 3.960 0.015 0.000 0.291 165 G C -0.890 174.098 174.900 0.147 0.000 1.261 165 G CA -0.361 44.806 45.100 0.111 0.000 0.871 165 G HN 0.403 nan 8.290 nan 0.000 0.491 166 Y N 0.328 120.633 120.300 0.008 0.000 2.697 166 Y HA 0.375 4.934 4.550 0.015 0.000 0.268 166 Y C 0.710 176.610 175.900 -0.000 0.000 1.092 166 Y CA 1.248 59.353 58.100 0.008 0.000 1.304 166 Y CB 0.532 38.998 38.460 0.009 0.000 1.446 166 Y HN 0.525 nan 8.280 nan 0.000 0.491 167 Q N 2.235 122.054 119.800 0.032 0.000 2.316 167 Q HA 0.460 4.809 4.340 0.015 0.000 0.264 167 Q C -2.908 173.036 176.000 -0.093 0.000 0.987 167 Q CA -3.175 52.583 55.803 -0.075 0.000 0.852 167 Q CB 0.813 29.563 28.738 0.021 0.000 1.287 167 Q HN 0.022 nan 8.270 nan 0.000 0.448 168 P HA 0.077 nan 4.420 nan 0.000 0.269 168 P C -0.809 176.252 177.300 -0.399 0.000 1.209 168 P CA -0.142 62.728 63.100 -0.383 0.000 0.776 168 P CB 0.527 31.806 31.700 -0.702 0.000 0.876 169 N N 2.404 120.896 118.700 -0.348 0.000 2.558 169 N HA 0.168 4.917 4.740 0.015 0.000 0.242 169 N C -0.475 174.892 175.510 -0.239 0.000 0.979 169 N CA -0.342 52.581 53.050 -0.212 0.000 0.931 169 N CB 0.416 38.847 38.487 -0.093 0.000 1.122 169 N HN 0.388 nan 8.380 nan 0.000 0.508 170 Y N 1.042 121.361 120.300 0.032 0.000 2.511 170 Y HA 0.075 4.634 4.550 0.015 0.000 0.332 170 Y C 0.836 176.797 175.900 0.102 0.000 1.177 170 Y CA 0.348 58.472 58.100 0.040 0.000 1.422 170 Y CB 0.441 38.910 38.460 0.014 0.000 1.271 170 Y HN 0.518 nan 8.280 nan 0.000 0.550 171 H N 1.119 120.245 119.070 0.092 0.000 2.954 171 H HA 0.668 5.232 4.556 0.014 0.000 0.361 171 H C -1.556 173.766 175.328 -0.010 0.000 1.122 171 H CA -0.724 55.330 56.048 0.010 0.000 1.217 171 H CB 1.174 30.869 29.762 -0.111 0.000 1.776 171 H HN 0.751 nan 8.280 nan 0.000 0.533 172 A N 4.167 126.709 122.820 -0.462 0.000 2.274 172 A HA 0.673 5.002 4.320 0.015 0.000 0.309 172 A C -0.379 176.913 177.584 -0.487 0.000 1.226 172 A CA 0.211 52.057 52.037 -0.319 0.000 0.853 172 A CB -0.018 18.897 19.000 -0.142 0.000 1.146 172 A HN 0.810 nan 8.150 nan 0.000 0.518 173 V N 0.601 120.339 119.914 -0.292 0.000 3.087 173 V HA 0.767 4.896 4.120 0.015 0.000 0.311 173 V C -0.737 175.257 176.094 -0.167 0.000 1.333 173 V CA -1.303 60.834 62.300 -0.272 0.000 1.054 173 V CB 1.613 33.276 31.823 -0.268 0.000 1.123 173 V HN 0.780 nan 8.190 nan 0.000 0.473 174 N N -0.556 118.060 118.700 -0.140 0.000 2.225 174 N HA 0.715 5.465 4.740 0.015 0.000 0.298 174 N C -1.278 174.193 175.510 -0.065 0.000 1.076 174 N CA -0.501 52.504 53.050 -0.075 0.000 0.792 174 N CB 2.268 40.744 38.487 -0.019 0.000 1.498 174 N HN 0.757 nan 8.380 nan 0.000 0.474 175 I N 1.821 122.345 120.570 -0.077 0.000 2.342 175 I HA 0.162 4.341 4.170 0.015 0.000 0.291 175 I C 0.831 176.988 176.117 0.067 0.000 1.010 175 I CA -0.442 60.831 61.300 -0.046 0.000 1.308 175 I CB 0.943 38.797 38.000 -0.243 0.000 1.400 175 I HN 0.485 nan 8.210 nan 0.000 0.488 176 V N 2.136 122.141 119.914 0.152 0.000 3.330 176 V HA 0.717 4.846 4.120 0.015 0.000 0.309 176 V C 0.369 176.550 176.094 0.145 0.000 1.481 176 V CA 0.299 62.688 62.300 0.147 0.000 1.068 176 V CB -0.046 31.878 31.823 0.168 0.000 0.935 176 V HN 0.925 nan 8.190 nan 0.000 0.453 177 G N 0.132 109.079 108.800 0.245 0.000 2.323 177 G HA2 0.529 4.498 3.960 0.015 0.000 0.291 177 G HA3 0.529 4.498 3.960 0.015 0.000 0.291 177 G C -1.563 173.612 174.900 0.459 0.000 1.278 177 G CA 0.053 45.282 45.100 0.215 0.000 0.860 177 G HN 1.350 nan 8.290 nan 0.000 0.504 178 Y N -2.509 117.901 120.300 0.184 0.000 2.702 178 Y HA 0.833 5.392 4.550 0.016 0.000 0.336 178 Y C 0.082 175.832 175.900 -0.251 0.000 1.203 178 Y CA -0.498 57.584 58.100 -0.031 0.000 1.072 178 Y CB 1.021 39.409 38.460 -0.120 0.000 1.327 178 Y HN 2.006 nan 8.280 nan 0.000 0.456 179 G N 0.152 108.657 108.800 -0.490 0.000 2.427 179 G HA2 0.610 4.579 3.960 0.015 0.000 0.306 179 G HA3 0.610 4.579 3.960 0.015 0.000 0.306 179 G C -1.897 172.439 174.900 -0.940 0.000 1.280 179 G CA -0.650 44.077 45.100 -0.622 0.000 0.837 179 G HN 1.015 nan 8.290 nan 0.000 0.482 180 S N -1.257 114.177 115.700 -0.444 0.000 2.588 180 S HA 0.897 5.376 4.470 0.015 0.000 0.275 180 S C -1.128 173.561 174.600 0.149 0.000 1.130 180 S CA -0.717 57.407 58.200 -0.126 0.000 0.855 180 S CB 2.143 65.291 63.200 -0.086 0.000 1.116 180 S HN 1.075 nan 8.310 nan 0.000 0.472 181 T N 1.518 116.188 114.554 0.193 0.000 3.295 181 T HA 0.444 4.804 4.350 0.015 0.000 0.331 181 T C -0.736 174.006 174.700 0.070 0.000 1.142 181 T CA -0.793 61.379 62.100 0.120 0.000 1.078 181 T CB 1.402 70.333 68.868 0.105 0.000 1.150 181 T HN 0.630 nan 8.240 nan 0.000 0.465 182 Q N 0.921 120.743 119.800 0.036 0.000 2.475 182 Q HA -0.237 4.112 4.340 0.015 0.000 0.280 182 Q C 0.850 176.864 176.000 0.024 0.000 1.234 182 Q CA 1.264 57.080 55.803 0.022 0.000 0.873 182 Q CB -1.607 27.140 28.738 0.015 0.000 1.256 182 Q HN 1.718 nan 8.270 nan 0.000 0.475 183 G N 0.636 109.450 108.800 0.023 0.000 2.204 183 G HA2 -0.236 3.733 3.960 0.015 0.000 0.244 183 G HA3 -0.236 3.733 3.960 0.015 0.000 0.244 183 G C -0.577 174.339 174.900 0.026 0.000 1.062 183 G CA 0.363 45.474 45.100 0.018 0.000 0.798 183 G HN 0.495 nan 8.290 nan 0.000 0.496 184 D N -0.230 120.195 120.400 0.042 0.000 2.738 184 D HA 0.418 5.067 4.640 0.015 0.000 0.218 184 D C -0.638 175.702 176.300 0.065 0.000 1.345 184 D CA -0.634 53.400 54.000 0.057 0.000 0.943 184 D CB 1.039 41.891 40.800 0.086 0.000 1.514 184 D HN -0.033 nan 8.370 nan 0.000 0.585 185 D N 2.350 122.736 120.400 -0.024 0.000 2.345 185 D HA 0.278 4.928 4.640 0.015 0.000 0.247 185 D C -0.438 175.811 176.300 -0.085 0.000 1.108 185 D CA 0.445 54.355 54.000 -0.150 0.000 0.894 185 D CB 0.680 41.330 40.800 -0.250 0.000 1.203 185 D HN 0.438 nan 8.370 nan 0.000 0.430 186 Y N -1.984 118.222 120.300 -0.157 0.000 2.562 186 Y HA 0.607 5.167 4.550 0.017 0.000 0.345 186 Y C -1.213 174.607 175.900 -0.133 0.000 1.045 186 Y CA -1.650 56.393 58.100 -0.094 0.000 1.028 186 Y CB 0.582 39.115 38.460 0.121 0.000 1.297 186 Y HN 0.270 nan 8.280 nan 0.000 0.463 187 W N 2.650 124.235 121.300 0.474 0.000 2.303 187 W HA 0.645 5.313 4.660 0.012 0.000 0.334 187 W C -0.737 176.117 176.519 0.559 0.000 1.197 187 W CA -0.749 56.838 57.345 0.403 0.000 1.262 187 W CB 1.038 30.636 29.460 0.230 0.000 1.153 187 W HN 0.360 nan 8.180 nan 0.000 0.596 188 I N 3.004 123.991 120.570 0.695 0.000 2.304 188 I HA 0.243 4.422 4.170 0.015 0.000 0.291 188 I C -0.450 175.858 176.117 0.319 0.000 1.018 188 I CA -0.690 60.906 61.300 0.492 0.000 1.260 188 I CB 0.470 38.719 38.000 0.416 0.000 1.390 188 I HN -0.016 nan 8.210 nan 0.000 0.475 189 V N 6.808 126.853 119.914 0.218 0.000 2.495 189 V HA 0.410 4.540 4.120 0.015 0.000 0.298 189 V C 0.119 176.322 176.094 0.181 0.000 1.031 189 V CA -0.815 61.533 62.300 0.079 0.000 0.871 189 V CB 1.913 33.531 31.823 -0.341 0.000 0.988 189 V HN 0.678 nan 8.190 nan 0.000 0.432 190 R N 3.792 124.351 120.500 0.099 0.000 2.234 190 R HA 0.326 4.675 4.340 0.015 0.000 0.324 190 R C -0.342 175.818 176.300 -0.234 0.000 1.054 190 R CA -0.249 55.787 56.100 -0.107 0.000 0.912 190 R CB 0.555 30.860 30.300 0.007 0.000 1.030 190 R HN 0.776 nan 8.270 nan 0.000 0.455 191 N N 0.730 119.225 118.700 -0.340 0.000 2.518 191 N HA 0.199 4.948 4.740 0.015 0.000 0.284 191 N C -0.806 174.464 175.510 -0.400 0.000 1.230 191 N CA -0.520 52.237 53.050 -0.487 0.000 0.941 191 N CB 1.812 39.738 38.487 -0.935 0.000 1.219 191 N HN 0.610 nan 8.380 nan 0.000 0.560 192 S N -0.144 115.284 115.700 -0.453 0.000 2.592 192 S HA 0.307 4.786 4.470 0.015 0.000 0.243 192 S C -0.745 173.806 174.600 -0.082 0.000 1.160 192 S CA -0.665 57.345 58.200 -0.316 0.000 1.145 192 S CB -0.473 62.465 63.200 -0.436 0.000 0.909 192 S HN 0.510 nan 8.310 nan 0.000 0.487 193 W N 2.172 123.332 121.300 -0.234 0.000 1.658 193 W HA 0.475 5.139 4.660 0.007 0.000 0.325 193 W C 0.225 176.720 176.519 -0.039 0.000 0.833 193 W CA -1.274 55.971 57.345 -0.166 0.000 2.665 193 W CB -1.050 28.275 29.460 -0.224 0.000 1.615 193 W HN 0.383 nan 8.180 nan 0.000 0.589 194 D N -0.703 119.780 120.400 0.139 0.000 9.143 194 D HA -0.227 4.423 4.640 0.015 0.000 0.348 194 D C 1.319 177.710 176.300 0.151 0.000 2.867 194 D CA 2.043 56.112 54.000 0.114 0.000 2.085 194 D CB -0.178 40.686 40.800 0.108 0.000 1.165 194 D HN 0.176 nan 8.370 nan 0.000 1.153 195 T N -2.901 111.722 114.554 0.114 0.000 3.113 195 T HA 0.045 4.404 4.350 0.015 0.000 0.256 195 T C 1.639 176.407 174.700 0.112 0.000 1.131 195 T CA 1.585 63.750 62.100 0.108 0.000 1.074 195 T CB -0.448 68.470 68.868 0.083 0.000 0.944 195 T HN 0.505 nan 8.240 nan 0.000 0.516 196 T N -2.926 111.706 114.554 0.129 0.000 3.055 196 T HA 0.047 4.406 4.350 0.015 0.000 0.265 196 T C 0.325 175.112 174.700 0.145 0.000 1.111 196 T CA -0.532 61.634 62.100 0.110 0.000 1.118 196 T CB -0.548 68.378 68.868 0.095 0.000 0.909 196 T HN 0.569 nan 8.240 nan 0.000 0.501 197 W N 2.540 123.881 121.300 0.068 0.000 2.261 197 W HA 0.482 5.151 4.660 0.014 0.000 0.323 197 W C 1.126 177.658 176.519 0.023 0.000 1.243 197 W CA 0.849 58.244 57.345 0.084 0.000 1.210 197 W CB 0.340 29.905 29.460 0.174 0.000 1.149 197 W HN 0.628 nan 8.180 nan 0.000 0.562 198 G N 3.854 111.934 108.800 -1.200 0.000 2.614 198 G HA2 -0.386 3.583 3.960 0.015 0.000 0.303 198 G HA3 -0.386 3.583 3.960 0.015 0.000 0.303 198 G C -0.460 174.151 174.900 -0.481 0.000 1.270 198 G CA 0.680 45.093 45.100 -1.145 0.000 0.988 198 G HN 0.756 nan 8.290 nan 0.000 0.551 199 D N 0.621 120.876 120.400 -0.241 0.000 2.479 199 D HA 0.498 5.147 4.640 0.015 0.000 0.218 199 D C 0.827 177.196 176.300 0.116 0.000 1.131 199 D CA 0.903 54.889 54.000 -0.023 0.000 0.916 199 D CB -0.475 40.405 40.800 0.133 0.000 1.022 199 D HN 1.002 nan 8.370 nan 0.000 0.515 200 S N 2.539 118.290 115.700 0.085 0.000 3.587 200 S HA -0.147 4.332 4.470 0.015 0.000 0.337 200 S C 1.248 175.947 174.600 0.166 0.000 1.119 200 S CA 1.024 59.310 58.200 0.143 0.000 0.976 200 S CB -1.549 61.757 63.200 0.177 0.000 0.922 200 S HN 1.140 nan 8.310 nan 0.000 0.503 201 G N -1.728 107.162 108.800 0.150 0.000 2.175 201 G HA2 -0.296 3.673 3.960 0.015 0.000 0.244 201 G HA3 -0.296 3.673 3.960 0.015 0.000 0.244 201 G C -0.206 174.685 174.900 -0.014 0.000 0.982 201 G CA 0.242 45.414 45.100 0.119 0.000 0.641 201 G HN 0.667 nan 8.290 nan 0.000 0.527 202 Y N 0.216 120.650 120.300 0.224 0.000 2.528 202 Y HA 0.672 5.226 4.550 0.006 0.000 0.335 202 Y C 0.932 176.860 175.900 0.046 0.000 1.093 202 Y CA 0.059 58.238 58.100 0.131 0.000 1.134 202 Y CB 2.094 40.544 38.460 -0.016 0.000 1.253 202 Y HN 0.382 nan 8.280 nan 0.000 0.478 203 G N -0.103 108.800 108.800 0.173 0.000 2.725 203 G HA2 0.587 4.556 3.960 0.015 0.000 0.288 203 G HA3 0.587 4.556 3.960 0.015 0.000 0.288 203 G C -2.438 172.285 174.900 -0.295 0.000 1.399 203 G CA -0.794 44.316 45.100 0.017 0.000 0.859 203 G HN 0.401 nan 8.290 nan 0.000 0.479 204 Y N -0.333 120.223 120.300 0.427 0.000 2.326 204 Y HA 0.608 5.164 4.550 0.009 0.000 0.329 204 Y C -1.033 175.029 175.900 0.270 0.000 0.973 204 Y CA -0.981 57.315 58.100 0.326 0.000 1.162 204 Y CB 1.865 40.272 38.460 -0.088 0.000 1.147 204 Y HN 0.272 nan 8.280 nan 0.000 0.456 205 F N 1.445 121.581 119.950 0.310 0.000 2.449 205 F HA 0.336 4.870 4.527 0.012 0.000 0.342 205 F C 0.382 176.354 175.800 0.287 0.000 1.127 205 F CA -1.553 56.602 58.000 0.260 0.000 0.975 205 F CB 1.703 40.893 39.000 0.318 0.000 1.146 205 F HN 0.453 nan 8.300 nan 0.000 0.444 206 Q N 2.445 122.427 119.800 0.303 0.000 2.398 206 Q HA 0.285 4.634 4.340 0.015 0.000 0.329 206 Q C -0.683 175.422 176.000 0.174 0.000 1.079 206 Q CA 0.126 56.051 55.803 0.204 0.000 1.041 206 Q CB 0.522 29.341 28.738 0.136 0.000 1.084 206 Q HN 0.787 nan 8.270 nan 0.000 0.386 207 A N 3.312 126.110 122.820 -0.038 0.000 2.324 207 A HA 0.682 5.011 4.320 0.015 0.000 0.330 207 A C 0.811 178.354 177.584 -0.068 0.000 1.165 207 A CA 0.136 52.039 52.037 -0.223 0.000 0.813 207 A CB 1.059 19.459 19.000 -1.001 0.000 1.197 207 A HN 1.369 nan 8.150 nan 0.000 0.484 208 G N 1.172 110.004 108.800 0.053 0.000 2.176 208 G HA2 -0.192 3.777 3.960 0.015 0.000 0.232 208 G HA3 -0.192 3.777 3.960 0.015 0.000 0.232 208 G C 0.187 175.126 174.900 0.064 0.000 0.986 208 G CA 0.373 45.498 45.100 0.041 0.000 0.643 208 G HN 0.675 nan 8.290 nan 0.000 0.522 209 N N 0.625 119.384 118.700 0.098 0.000 2.200 209 N HA 0.128 4.877 4.740 0.015 0.000 0.224 209 N C 0.826 176.401 175.510 0.109 0.000 1.179 209 N CA 0.208 53.313 53.050 0.091 0.000 0.877 209 N CB 0.080 38.624 38.487 0.095 0.000 1.072 209 N HN 0.366 nan 8.380 nan 0.000 0.519 210 N N 0.985 119.765 118.700 0.133 0.000 2.701 210 N HA -0.225 4.524 4.740 0.015 0.000 0.252 210 N C -0.632 174.970 175.510 0.153 0.000 1.002 210 N CA 0.106 53.238 53.050 0.137 0.000 0.758 210 N CB -1.145 37.390 38.487 0.081 0.000 0.937 210 N HN 0.310 nan 8.380 nan 0.000 0.538 211 L N 0.973 122.312 121.223 0.192 0.000 2.601 211 L HA -0.028 4.321 4.340 0.015 0.000 0.277 211 L C 1.049 178.053 176.870 0.224 0.000 1.219 211 L CA 1.044 56.005 54.840 0.202 0.000 0.915 211 L CB -0.175 42.025 42.059 0.235 0.000 1.160 211 L HN 0.477 nan 8.230 nan 0.000 0.494 212 M N 5.159 124.866 119.600 0.178 0.000 2.436 212 M HA -0.353 4.136 4.480 0.015 0.000 0.197 212 M C 0.686 177.083 176.300 0.161 0.000 0.442 212 M CA 1.018 56.413 55.300 0.158 0.000 0.473 212 M CB -1.839 30.874 32.600 0.188 0.000 1.685 212 M HN 0.828 nan 8.290 nan 0.000 0.835 213 M N -2.880 116.811 119.600 0.152 0.000 2.682 213 M HA -0.264 4.225 4.480 0.015 0.000 0.196 213 M C 0.836 177.204 176.300 0.114 0.000 0.542 213 M CA 1.287 56.673 55.300 0.142 0.000 0.593 213 M CB -1.653 31.081 32.600 0.223 0.000 2.183 213 M HN 0.658 nan 8.290 nan 0.000 0.663 214 I N 0.387 121.023 120.570 0.109 0.000 2.493 214 I HA -0.220 3.959 4.170 0.015 0.000 0.254 214 I C 1.805 177.876 176.117 -0.078 0.000 1.160 214 I CA 1.786 63.099 61.300 0.022 0.000 1.445 214 I CB 0.140 38.154 38.000 0.023 0.000 1.086 214 I HN 0.384 nan 8.210 nan 0.000 0.433 215 E N -0.442 119.741 120.200 -0.027 0.000 2.479 215 E HA -0.094 4.265 4.350 0.015 0.000 0.193 215 E C 1.735 178.257 176.600 -0.130 0.000 1.049 215 E CA -0.002 56.356 56.400 -0.071 0.000 0.870 215 E CB 0.298 30.036 29.700 0.063 0.000 0.944 215 E HN 0.521 nan 8.360 nan 0.000 0.492 216 Q N -0.462 119.237 119.800 -0.169 0.000 2.163 216 Q HA -0.009 4.340 4.340 0.015 0.000 0.198 216 Q C -0.199 175.411 176.000 -0.651 0.000 0.954 216 Q CA 0.835 56.393 55.803 -0.409 0.000 0.851 216 Q CB 0.501 28.972 28.738 -0.445 0.000 0.928 216 Q HN 0.272 nan 8.270 nan 0.000 0.459 217 Y N -0.146 120.094 120.300 -0.098 0.000 2.511 217 Y HA 0.368 4.926 4.550 0.014 0.000 0.356 217 Y C -2.422 173.237 175.900 -0.401 0.000 1.002 217 Y CA -2.709 55.257 58.100 -0.224 0.000 1.127 217 Y CB 1.022 39.456 38.460 -0.043 0.000 1.137 217 Y HN 0.056 nan 8.280 nan 0.000 0.652 218 P HA 0.222 nan 4.420 nan 0.000 0.287 218 P C -1.209 175.844 177.300 -0.411 0.000 1.281 218 P CA -0.257 62.679 63.100 -0.274 0.000 0.781 218 P CB 0.563 32.141 31.700 -0.203 0.000 0.903 219 Y N 1.376 121.710 120.300 0.057 0.000 2.328 219 Y HA 0.450 5.009 4.550 0.014 0.000 0.336 219 Y C 0.169 176.120 175.900 0.085 0.000 0.960 219 Y CA -1.042 57.119 58.100 0.102 0.000 1.134 219 Y CB 1.503 40.024 38.460 0.103 0.000 1.166 219 Y HN 0.051 nan 8.280 nan 0.000 0.464 220 V N 4.910 124.970 119.914 0.242 0.000 2.435 220 V HA 0.507 4.636 4.120 0.015 0.000 0.290 220 V C -0.254 175.957 176.094 0.195 0.000 1.030 220 V CA -0.972 61.427 62.300 0.164 0.000 0.881 220 V CB 1.649 33.534 31.823 0.103 0.000 0.983 220 V HN 0.611 nan 8.190 nan 0.000 0.445 221 V N 3.976 123.973 119.914 0.138 0.000 2.532 221 V HA 0.718 4.847 4.120 0.015 0.000 0.295 221 V C -0.482 175.634 176.094 0.037 0.000 1.041 221 V CA -0.466 61.903 62.300 0.116 0.000 0.926 221 V CB 1.547 33.417 31.823 0.077 0.000 0.992 221 V HN 0.675 nan 8.190 nan 0.000 0.457 222 I N 5.420 125.990 120.570 -0.001 0.000 2.418 222 I HA 0.442 4.621 4.170 0.015 0.000 0.287 222 I C 0.156 176.159 176.117 -0.189 0.000 1.008 222 I CA -0.498 60.738 61.300 -0.107 0.000 1.104 222 I CB 1.904 39.868 38.000 -0.060 0.000 1.264 222 I HN 0.531 nan 8.210 nan 0.000 0.438 223 M N 0.000 119.362 119.600 -0.396 0.000 2.572 223 M HA 0.000 4.489 4.480 0.015 0.000 0.227 223 M CA 0.000 55.047 55.300 -0.422 0.000 0.988 223 M CB 0.000 32.193 32.600 -0.679 0.000 1.302 223 M HN 0.000 nan 8.290 nan 0.000 0.411