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 1z5g_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPGTNVAK LAEQAPVHWV SVAQIENSLT GRPPMAVGFD IDDTVLFSSP DATA SEQUENCE GFWRGKKTYS PDSDDYLKNP AFWEKMNNGW DEFSIPKEAA RQLIDMHVRR DATA SEQUENCE GDSIYFVTGR SQTKTETVSK TLADNFHIPA ANMNPVIFAG DKPEQNTKVQ DATA SEQUENCE WLQEKNMRIF YGDSDNDITA ARDCGIRGIR ILRAANSTYK PLPQAGAFGE DATA SEQUENCE EVIVNSEY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.870 68.868 0.003 0.000 0.612 8 L N 2.397 123.622 121.223 0.002 0.000 2.093 8 L HA 0.401 4.741 4.340 -0.000 0.000 0.208 8 L C 0.685 177.556 176.870 0.001 0.000 1.085 8 L CA 1.789 56.630 54.840 0.001 0.000 0.755 8 L CB -0.158 41.901 42.059 0.001 0.000 0.904 8 L HN 0.606 nan 8.230 nan 0.000 0.435 9 N N 0.099 118.799 118.700 0.001 0.000 2.804 9 N HA 0.263 5.003 4.740 -0.000 0.000 0.251 9 N C -1.790 173.721 175.510 0.001 0.000 1.250 9 N CA -0.647 52.404 53.050 0.001 0.000 0.820 9 N CB 1.073 39.560 38.487 0.000 0.000 1.156 9 N HN 0.223 nan 8.380 nan 0.000 0.512 10 P HA 0.029 nan 4.420 nan 0.000 0.221 10 P C 0.823 178.125 177.300 0.002 0.000 1.150 10 P CA 0.805 63.906 63.100 0.003 0.000 0.800 10 P CB 0.646 32.348 31.700 0.003 0.000 0.787 11 G N -0.831 107.970 108.800 0.002 0.000 2.698 11 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.233 11 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.233 11 G C -0.474 174.427 174.900 0.002 0.000 1.352 11 G CA -0.018 45.083 45.100 0.002 0.000 0.879 11 G HN 0.647 nan 8.290 nan 0.000 0.567 12 T N -1.131 113.425 114.554 0.002 0.000 2.661 12 T HA 0.634 4.984 4.350 -0.000 0.000 0.305 12 T C -1.007 173.695 174.700 0.003 0.000 1.441 12 T CA 0.622 62.724 62.100 0.003 0.000 0.999 12 T CB 1.379 70.249 68.868 0.003 0.000 1.650 12 T HN 2.154 nan 8.240 nan 0.000 0.489 13 N N -0.554 118.149 118.700 0.004 0.000 2.610 13 N HA 0.441 5.181 4.740 -0.000 0.000 0.264 13 N C 0.351 175.864 175.510 0.004 0.000 1.348 13 N CA -0.578 52.474 53.050 0.004 0.000 0.819 13 N CB 1.104 39.593 38.487 0.004 0.000 1.521 13 N HN 0.311 nan 8.380 nan 0.000 0.497 14 V N 0.090 120.006 119.914 0.004 0.000 2.626 14 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 14 V C 2.031 178.128 176.094 0.006 0.000 1.067 14 V CA 2.343 64.646 62.300 0.004 0.000 1.081 14 V CB -1.128 30.697 31.823 0.003 0.000 0.686 14 V HN 0.850 nan 8.190 nan 0.000 0.468 15 A N 0.029 122.853 122.820 0.007 0.000 1.898 15 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 15 A C 2.183 179.773 177.584 0.011 0.000 1.181 15 A CA 2.078 54.120 52.037 0.009 0.000 0.620 15 A CB -0.529 18.476 19.000 0.008 0.000 0.819 15 A HN 0.541 nan 8.150 nan 0.000 0.442 16 K N 0.227 120.633 120.400 0.010 0.000 2.097 16 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 16 K C 1.669 178.276 176.600 0.013 0.000 1.050 16 K CA 1.280 57.574 56.287 0.012 0.000 0.938 16 K CB -0.594 31.912 32.500 0.010 0.000 0.718 16 K HN 0.437 nan 8.250 nan 0.000 0.442 17 L N -0.167 121.062 121.223 0.009 0.000 2.131 17 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 17 L C 2.057 178.933 176.870 0.009 0.000 1.092 17 L CA 1.262 56.107 54.840 0.008 0.000 0.759 17 L CB -0.361 41.700 42.059 0.004 0.000 0.903 17 L HN 0.285 nan 8.230 nan 0.000 0.435 18 A N -1.086 121.741 122.820 0.011 0.000 2.348 18 A HA 0.024 4.344 4.320 -0.000 0.000 0.224 18 A C 0.881 178.478 177.584 0.022 0.000 1.227 18 A CA -0.319 51.726 52.037 0.013 0.000 0.885 18 A CB -0.172 18.834 19.000 0.011 0.000 0.933 18 A HN 0.324 nan 8.150 nan 0.000 0.506 19 E N 1.259 121.473 120.200 0.024 0.000 2.465 19 E HA 0.086 4.436 4.350 -0.000 0.000 0.260 19 E C -0.597 176.032 176.600 0.048 0.000 0.980 19 E CA 0.268 56.687 56.400 0.032 0.000 0.927 19 E CB 0.304 30.021 29.700 0.028 0.000 0.934 19 E HN 0.320 nan 8.360 nan 0.000 0.459 20 Q N 1.814 121.649 119.800 0.059 0.000 2.365 20 Q HA 0.483 4.823 4.340 -0.000 0.000 0.269 20 Q C -0.893 175.164 176.000 0.095 0.000 1.061 20 Q CA -0.788 55.071 55.803 0.093 0.000 0.816 20 Q CB 2.102 30.902 28.738 0.105 0.000 1.325 20 Q HN 0.637 nan 8.270 nan 0.000 0.446 21 A N 3.378 126.274 122.820 0.126 0.000 2.340 21 A HA 0.520 4.840 4.320 -0.000 0.000 0.268 21 A C -1.903 175.729 177.584 0.080 0.000 1.100 21 A CA -1.129 50.961 52.037 0.087 0.000 0.803 21 A CB -0.143 18.909 19.000 0.086 0.000 1.043 21 A HN 0.446 nan 8.150 nan 0.000 0.488 22 P HA 0.297 nan 4.420 nan 0.000 0.252 22 P C -1.001 176.276 177.300 -0.038 0.000 1.727 22 P CA 0.198 63.304 63.100 0.011 0.000 1.134 22 P CB 0.116 31.814 31.700 -0.002 0.000 1.876 23 V N 2.972 122.844 119.914 -0.071 0.000 2.680 23 V HA 0.219 4.339 4.120 -0.000 0.000 0.309 23 V C 0.226 176.185 176.094 -0.226 0.000 1.052 23 V CA -0.864 61.282 62.300 -0.257 0.000 0.908 23 V CB 2.032 33.502 31.823 -0.589 0.000 1.001 23 V HN 0.498 nan 8.190 nan 0.000 0.431 24 H N 3.642 122.534 119.070 -0.298 0.000 3.008 24 H HA 0.225 4.780 4.556 -0.000 0.000 0.268 24 H C -1.018 174.209 175.328 -0.167 0.000 1.323 24 H CA -0.627 55.331 56.048 -0.150 0.000 1.401 24 H CB 0.226 29.940 29.762 -0.080 0.000 1.556 24 H HN 0.644 nan 8.280 nan 0.000 0.502 25 W N 5.420 126.858 121.300 0.230 0.000 2.316 25 W HA 0.344 5.004 4.660 -0.000 0.000 0.321 25 W C -0.365 176.217 176.519 0.105 0.000 1.203 25 W CA -0.479 56.933 57.345 0.112 0.000 1.214 25 W CB 1.111 30.621 29.460 0.083 0.000 1.169 25 W HN 0.300 nan 8.180 nan 0.000 0.561 26 V N -0.108 119.981 119.914 0.292 0.000 3.159 26 V HA 0.823 4.942 4.120 -0.000 0.000 0.308 26 V C -0.294 175.887 176.094 0.145 0.000 1.190 26 V CA -1.159 61.239 62.300 0.164 0.000 1.037 26 V CB 1.338 33.184 31.823 0.037 0.000 1.060 26 V HN 0.555 nan 8.190 nan 0.000 0.437 27 S N 0.615 116.372 115.700 0.095 0.000 2.704 27 S HA 0.650 5.120 4.470 -0.000 0.000 0.305 27 S C 0.731 175.357 174.600 0.043 0.000 1.107 27 S CA -0.106 58.130 58.200 0.061 0.000 0.993 27 S CB 1.505 64.730 63.200 0.041 0.000 1.110 27 S HN 1.040 nan 8.310 nan 0.000 0.534 28 V N 1.307 121.232 119.914 0.019 0.000 2.407 28 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 28 V C 2.961 179.053 176.094 -0.004 0.000 1.055 28 V CA 2.362 64.663 62.300 0.001 0.000 1.049 28 V CB -1.703 30.105 31.823 -0.025 0.000 0.662 28 V HN 1.002 nan 8.190 nan 0.000 0.455 29 A N -0.700 122.120 122.820 0.001 0.000 1.908 29 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 29 A C 2.186 179.777 177.584 0.011 0.000 1.181 29 A CA 2.043 54.081 52.037 0.001 0.000 0.627 29 A CB -0.475 18.528 19.000 0.006 0.000 0.818 29 A HN 0.625 nan 8.150 nan 0.000 0.445 30 Q N -0.667 119.149 119.800 0.027 0.000 2.119 30 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 30 Q C 2.010 178.030 176.000 0.034 0.000 0.972 30 Q CA 1.355 57.180 55.803 0.038 0.000 0.847 30 Q CB -0.271 28.502 28.738 0.059 0.000 0.903 30 Q HN 0.749 nan 8.270 nan 0.000 0.433 31 I N 0.655 121.245 120.570 0.033 0.000 2.202 31 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 31 I C 2.514 178.639 176.117 0.014 0.000 1.091 31 I CA 1.201 62.524 61.300 0.038 0.000 1.368 31 I CB -0.288 37.757 38.000 0.075 0.000 1.058 31 I HN 0.304 nan 8.210 nan 0.000 0.410 32 E N 1.386 121.577 120.200 -0.015 0.000 2.085 32 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 32 E C 2.053 178.648 176.600 -0.008 0.000 0.994 32 E CA 1.494 57.872 56.400 -0.036 0.000 0.801 32 E CB -0.205 29.465 29.700 -0.050 0.000 0.743 32 E HN 0.436 nan 8.360 nan 0.000 0.453 33 N N 0.317 119.020 118.700 0.004 0.000 2.104 33 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 33 N C 1.977 177.497 175.510 0.017 0.000 1.024 33 N CA 1.783 54.840 53.050 0.011 0.000 0.853 33 N CB -0.137 38.361 38.487 0.017 0.000 1.008 33 N HN 0.216 nan 8.380 nan 0.000 0.424 34 S N 0.216 115.929 115.700 0.022 0.000 2.469 34 S HA -0.023 4.447 4.470 -0.000 0.000 0.238 34 S C 1.836 176.450 174.600 0.024 0.000 0.998 34 S CA 0.480 58.695 58.200 0.025 0.000 0.957 34 S CB -0.286 62.931 63.200 0.029 0.000 0.764 34 S HN 0.363 nan 8.310 nan 0.000 0.514 35 L N 1.279 122.515 121.223 0.023 0.000 2.640 35 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 35 L C 0.288 177.172 176.870 0.023 0.000 1.123 35 L CA -0.222 54.635 54.840 0.028 0.000 0.900 35 L CB -0.558 41.525 42.059 0.040 0.000 1.146 35 L HN 0.159 nan 8.230 nan 0.000 0.484 36 T N 1.041 115.605 114.554 0.017 0.000 2.866 36 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 36 T C 1.300 176.009 174.700 0.016 0.000 1.005 36 T CA 1.184 63.293 62.100 0.014 0.000 1.162 36 T CB 0.741 69.617 68.868 0.012 0.000 0.968 36 T HN 0.629 nan 8.240 nan 0.000 0.530 37 G N 3.554 112.364 108.800 0.016 0.000 2.253 37 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 37 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 37 G C 0.262 175.174 174.900 0.019 0.000 0.998 37 G CA -0.304 44.806 45.100 0.016 0.000 0.621 37 G HN 0.723 nan 8.290 nan 0.000 0.524 38 R N 1.972 122.487 120.500 0.024 0.000 2.389 38 R HA 0.412 4.752 4.340 -0.000 0.000 0.295 38 R C -1.794 174.525 176.300 0.032 0.000 1.075 38 R CA -0.972 55.145 56.100 0.027 0.000 1.005 38 R CB 0.669 30.988 30.300 0.032 0.000 0.987 38 R HN 0.291 nan 8.270 nan 0.000 0.452 39 P HA 0.152 nan 4.420 nan 0.000 0.272 39 P C -2.507 174.818 177.300 0.041 0.000 1.240 39 P CA -1.330 61.789 63.100 0.031 0.000 0.791 39 P CB -0.246 31.469 31.700 0.026 0.000 0.978 40 P HA 0.041 nan 4.420 nan 0.000 0.266 40 P C -0.075 177.257 177.300 0.052 0.000 1.186 40 P CA 0.896 64.028 63.100 0.053 0.000 0.767 40 P CB 0.089 31.816 31.700 0.045 0.000 0.820 41 M N 0.119 119.756 119.600 0.060 0.000 2.843 41 M HA 0.816 5.296 4.480 -0.000 0.000 0.273 41 M C -1.528 174.809 176.300 0.061 0.000 1.286 41 M CA -1.353 53.980 55.300 0.054 0.000 0.807 41 M CB 1.893 34.519 32.600 0.043 0.000 1.684 41 M HN 0.170 nan 8.290 nan 0.000 0.458 42 A N 1.338 124.205 122.820 0.078 0.000 2.306 42 A HA 0.815 5.135 4.320 -0.000 0.000 0.314 42 A C -0.408 177.211 177.584 0.059 0.000 1.164 42 A CA -0.570 51.554 52.037 0.145 0.000 0.822 42 A CB 0.830 19.982 19.000 0.253 0.000 1.130 42 A HN 1.363 nan 8.150 nan 0.000 0.496 43 V N -0.409 119.528 119.914 0.039 0.000 2.925 43 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 43 V C -0.002 176.087 176.094 -0.008 0.000 1.104 43 V CA -0.019 62.216 62.300 -0.108 0.000 0.954 43 V CB 1.476 33.059 31.823 -0.400 0.000 1.022 43 V HN 1.475 nan 8.190 nan 0.000 0.427 44 G N 1.771 110.546 108.800 -0.041 0.000 2.481 44 G HA2 0.804 4.763 3.960 -0.000 0.000 0.315 44 G HA3 0.804 4.763 3.960 -0.000 0.000 0.315 44 G C -1.859 172.858 174.900 -0.304 0.000 1.231 44 G CA -0.716 44.449 45.100 0.108 0.000 0.968 44 G HN 0.613 nan 8.290 nan 0.000 0.482 45 F N -0.078 119.736 119.950 -0.226 0.000 2.540 45 F HA 0.368 4.894 4.527 -0.000 0.000 0.317 45 F C 0.149 175.864 175.800 -0.141 0.000 1.104 45 F CA -0.841 56.971 58.000 -0.313 0.000 0.913 45 F CB 2.500 41.404 39.000 -0.160 0.000 1.170 45 F HN 0.547 nan 8.300 nan 0.000 0.450 46 D N 1.558 121.899 120.400 -0.100 0.000 2.360 46 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 46 D C 0.649 177.091 176.300 0.237 0.000 1.184 46 D CA 0.183 54.278 54.000 0.159 0.000 0.930 46 D CB 0.886 41.757 40.800 0.119 0.000 1.161 46 D HN 0.470 nan 8.370 nan 0.000 0.447 47 I N -0.262 120.438 120.570 0.217 0.000 2.726 47 I HA 0.035 4.205 4.170 -0.000 0.000 0.243 47 I C 0.272 176.494 176.117 0.176 0.000 1.082 47 I CA -0.102 61.310 61.300 0.187 0.000 1.447 47 I CB -0.101 37.972 38.000 0.121 0.000 1.250 47 I HN 0.327 nan 8.210 nan 0.000 0.453 48 D N 2.758 123.262 120.400 0.174 0.000 2.401 48 D HA -0.017 4.623 4.640 -0.000 0.000 0.254 48 D C -0.148 176.241 176.300 0.148 0.000 1.192 48 D CA 0.736 54.826 54.000 0.150 0.000 0.885 48 D CB 0.852 41.707 40.800 0.092 0.000 1.147 48 D HN 0.236 nan 8.370 nan 0.000 0.478 49 D N 1.127 121.624 120.400 0.162 0.000 3.046 49 D HA -0.154 4.486 4.640 -0.000 0.000 0.210 49 D C 0.947 177.359 176.300 0.187 0.000 1.124 49 D CA 1.330 55.448 54.000 0.197 0.000 0.986 49 D CB -0.845 40.065 40.800 0.184 0.000 1.118 49 D HN 0.406 nan 8.370 nan 0.000 0.416 50 T N -1.435 113.226 114.554 0.178 0.000 3.151 50 T HA 0.117 4.467 4.350 -0.000 0.000 0.239 50 T C 1.924 176.722 174.700 0.163 0.000 0.979 50 T CA 1.198 63.395 62.100 0.163 0.000 1.194 50 T CB 0.511 69.474 68.868 0.159 0.000 0.982 50 T HN 0.137 nan 8.240 nan 0.000 0.428 51 V N -1.383 118.632 119.914 0.169 0.000 3.570 51 V HA 0.540 4.660 4.120 -0.000 0.000 0.257 51 V C 0.250 176.515 176.094 0.285 0.000 1.272 51 V CA -0.015 62.370 62.300 0.142 0.000 1.079 51 V CB -0.137 31.666 31.823 -0.034 0.000 0.829 51 V HN 0.204 nan 8.190 nan 0.000 0.454 52 L N 0.606 121.976 121.223 0.246 0.000 2.385 52 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 52 L C -1.095 175.945 176.870 0.284 0.000 0.990 52 L CA -0.699 54.297 54.840 0.260 0.000 0.821 52 L CB 2.514 44.699 42.059 0.209 0.000 1.279 52 L HN 0.197 nan 8.230 nan 0.000 0.412 53 F N 2.417 122.465 119.950 0.163 0.000 2.515 53 F HA 0.157 4.684 4.527 -0.000 0.000 0.353 53 F C 1.160 177.077 175.800 0.195 0.000 1.213 53 F CA -0.503 57.593 58.000 0.160 0.000 1.194 53 F CB 0.616 39.697 39.000 0.135 0.000 1.488 53 F HN 0.495 nan 8.300 nan 0.000 0.619 54 S N 0.545 116.222 115.700 -0.037 0.000 2.605 54 S HA -0.021 4.449 4.470 -0.000 0.000 0.217 54 S C 1.843 176.515 174.600 0.120 0.000 0.958 54 S CA 0.312 58.589 58.200 0.128 0.000 0.919 54 S CB -0.163 63.249 63.200 0.353 0.000 0.780 54 S HN 0.509 nan 8.310 nan 0.000 0.507 55 S N 3.511 118.990 115.700 -0.369 0.000 2.402 55 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 55 S C -0.800 173.847 174.600 0.077 0.000 1.030 55 S CA 1.443 59.532 58.200 -0.185 0.000 1.003 55 S CB -1.274 61.603 63.200 -0.538 0.000 0.813 55 S HN 0.503 nan 8.310 nan 0.000 0.477 56 P HA -0.078 nan 4.420 nan 0.000 0.215 56 P C 1.717 179.053 177.300 0.060 0.000 1.157 56 P CA 1.367 64.523 63.100 0.094 0.000 0.874 56 P CB -0.389 31.377 31.700 0.111 0.000 0.790 57 G N -1.644 107.232 108.800 0.127 0.000 2.402 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 57 G C 1.190 176.238 174.900 0.247 0.000 1.162 57 G CA 0.302 45.467 45.100 0.108 0.000 0.777 57 G HN 0.154 nan 8.290 nan 0.000 0.539 58 F N -0.396 119.739 119.950 0.307 0.000 2.234 58 F HA 0.067 4.593 4.527 -0.000 0.000 0.299 58 F C 2.362 178.165 175.800 0.004 0.000 1.087 58 F CA 0.742 58.923 58.000 0.302 0.000 1.340 58 F CB -0.251 38.918 39.000 0.282 0.000 1.031 58 F HN 0.287 nan 8.300 nan 0.000 0.500 59 W N 1.542 122.857 121.300 0.024 0.000 2.379 59 W HA -0.204 4.456 4.660 -0.000 0.000 0.307 59 W C 2.481 178.851 176.519 -0.248 0.000 1.200 59 W CA 1.554 58.821 57.345 -0.130 0.000 1.297 59 W CB -0.561 28.843 29.460 -0.093 0.000 1.140 59 W HN -0.030 nan 8.180 nan 0.000 0.507 60 R N 0.548 120.840 120.500 -0.348 0.000 2.096 60 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 60 R C 2.519 178.567 176.300 -0.421 0.000 1.127 60 R CA 1.960 57.725 56.100 -0.557 0.000 0.968 60 R CB -0.987 28.873 30.300 -0.734 0.000 0.861 60 R HN 0.252 nan 8.270 nan 0.000 0.440 61 G N 0.947 109.661 108.800 -0.144 0.000 2.418 61 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 61 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 61 G C 1.362 175.906 174.900 -0.594 0.000 1.158 61 G CA 0.880 46.004 45.100 0.041 0.000 0.771 61 G HN 0.337 nan 8.290 nan 0.000 0.545 62 K N 0.229 119.897 120.400 -1.219 0.000 2.026 62 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 62 K C 2.452 178.624 176.600 -0.713 0.000 1.048 62 K CA 1.140 56.645 56.287 -1.303 0.000 0.929 62 K CB -0.120 31.682 32.500 -1.164 0.000 0.713 62 K HN -0.013 nan 8.250 nan 0.000 0.439 63 K N 0.196 120.116 120.400 -0.799 0.000 2.152 63 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 63 K C 2.028 178.347 176.600 -0.469 0.000 1.048 63 K CA 1.691 57.574 56.287 -0.674 0.000 0.933 63 K CB -0.217 31.780 32.500 -0.838 0.000 0.721 63 K HN 0.301 nan 8.250 nan 0.000 0.447 64 T N -0.322 113.942 114.554 -0.483 0.000 2.852 64 T HA -0.048 4.302 4.350 -0.000 0.000 0.256 64 T C 1.529 175.871 174.700 -0.597 0.000 1.038 64 T CA 1.102 62.873 62.100 -0.547 0.000 1.141 64 T CB -0.159 68.297 68.868 -0.687 0.000 0.869 64 T HN 0.171 nan 8.240 nan 0.000 0.439 65 Y N 1.463 121.680 120.300 -0.138 0.000 2.524 65 Y HA 0.296 4.846 4.550 -0.000 0.000 0.270 65 Y C 1.304 177.168 175.900 -0.060 0.000 1.094 65 Y CA -0.225 57.835 58.100 -0.066 0.000 1.276 65 Y CB 0.555 39.009 38.460 -0.010 0.000 1.130 65 Y HN 0.162 nan 8.280 nan 0.000 0.536 66 S N -1.049 114.656 115.700 0.010 0.000 2.680 66 S HA 0.219 4.689 4.470 -0.000 0.000 0.140 66 S C -2.490 172.064 174.600 -0.078 0.000 1.357 66 S CA -0.998 57.209 58.200 0.012 0.000 1.201 66 S CB 0.813 64.082 63.200 0.116 0.000 1.547 66 S HN -0.101 nan 8.310 nan 0.000 0.411 67 P HA -0.096 nan 4.420 nan 0.000 0.220 67 P C 0.088 177.335 177.300 -0.088 0.000 1.144 67 P CA 1.321 64.315 63.100 -0.176 0.000 0.800 67 P CB -0.007 31.591 31.700 -0.171 0.000 0.772 68 D N -0.771 119.609 120.400 -0.033 0.000 2.402 68 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 68 D C 0.973 177.295 176.300 0.036 0.000 1.128 68 D CA 0.344 54.347 54.000 0.005 0.000 0.833 68 D CB 0.740 41.544 40.800 0.007 0.000 0.971 68 D HN 0.314 nan 8.370 nan 0.000 0.503 69 S N -0.935 114.797 115.700 0.054 0.000 2.757 69 S HA 0.278 4.748 4.470 -0.000 0.000 0.285 69 S C -0.636 174.063 174.600 0.165 0.000 1.196 69 S CA -0.728 57.526 58.200 0.090 0.000 0.856 69 S CB 1.916 65.158 63.200 0.070 0.000 1.212 69 S HN -0.245 nan 8.310 nan 0.000 0.516 70 D N 0.358 120.845 120.400 0.145 0.000 2.424 70 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 70 D C -0.030 176.247 176.300 -0.039 0.000 1.150 70 D CA 0.062 54.141 54.000 0.130 0.000 0.831 70 D CB 0.048 40.876 40.800 0.046 0.000 0.981 70 D HN 0.426 nan 8.370 nan 0.000 0.500 71 D N 0.374 120.805 120.400 0.052 0.000 2.265 71 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 71 D C 1.942 178.218 176.300 -0.039 0.000 0.977 71 D CA 0.696 54.701 54.000 0.009 0.000 0.871 71 D CB -0.299 40.530 40.800 0.048 0.000 0.925 71 D HN 0.524 nan 8.370 nan 0.000 0.485 72 Y N 0.008 120.236 120.300 -0.119 0.000 2.403 72 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 72 Y C 1.831 177.514 175.900 -0.361 0.000 1.143 72 Y CA 0.544 58.493 58.100 -0.251 0.000 1.257 72 Y CB -0.970 37.273 38.460 -0.361 0.000 0.984 72 Y HN -0.048 nan 8.280 nan 0.000 0.550 73 L N 0.409 121.075 121.223 -0.928 0.000 2.456 73 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 73 L C 1.469 178.400 176.870 0.102 0.000 1.148 73 L CA 1.272 55.795 54.840 -0.529 0.000 0.825 73 L CB -0.315 41.509 42.059 -0.393 0.000 0.937 73 L HN 0.249 nan 8.230 nan 0.000 0.450 74 K N -0.649 119.766 120.400 0.025 0.000 2.478 74 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 74 K C 0.123 176.789 176.600 0.111 0.000 1.033 74 K CA -0.201 56.172 56.287 0.144 0.000 1.091 74 K CB 0.322 32.865 32.500 0.071 0.000 0.844 74 K HN 0.032 nan 8.250 nan 0.000 0.507 75 N N 1.819 120.544 118.700 0.043 0.000 2.426 75 N HA 0.139 4.879 4.740 -0.000 0.000 0.257 75 N C -2.246 173.270 175.510 0.010 0.000 1.002 75 N CA -1.985 51.038 53.050 -0.046 0.000 0.942 75 N CB 1.744 40.092 38.487 -0.232 0.000 1.112 75 N HN -0.183 nan 8.380 nan 0.000 0.499 76 P HA -0.061 nan 4.420 nan 0.000 0.218 76 P C 0.813 178.081 177.300 -0.053 0.000 1.148 76 P CA 1.068 64.205 63.100 0.062 0.000 0.822 76 P CB 0.314 32.024 31.700 0.017 0.000 0.784 77 A N -1.020 121.694 122.820 -0.177 0.000 1.933 77 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 77 A C 2.062 179.429 177.584 -0.363 0.000 1.175 77 A CA 1.334 53.226 52.037 -0.242 0.000 0.628 77 A CB -1.760 17.096 19.000 -0.240 0.000 0.814 77 A HN 0.165 nan 8.150 nan 0.000 0.444 78 F N -0.666 118.845 119.950 -0.730 0.000 2.075 78 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 78 F C 1.997 177.480 175.800 -0.530 0.000 1.113 78 F CA 1.562 59.163 58.000 -0.666 0.000 1.218 78 F CB -0.842 37.734 39.000 -0.707 0.000 0.984 78 F HN 0.379 nan 8.300 nan 0.000 0.472 79 W N 1.034 122.022 121.300 -0.519 0.000 2.342 79 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 79 W C 2.421 178.642 176.519 -0.496 0.000 1.213 79 W CA 0.919 57.924 57.345 -0.567 0.000 1.251 79 W CB -0.367 28.944 29.460 -0.248 0.000 1.136 79 W HN 0.012 nan 8.180 nan 0.000 0.526 80 E N 0.681 120.764 120.200 -0.196 0.000 2.085 80 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 80 E C 1.782 178.168 176.600 -0.357 0.000 0.994 80 E CA 1.459 57.729 56.400 -0.216 0.000 0.801 80 E CB -0.456 29.138 29.700 -0.176 0.000 0.743 80 E HN 0.417 nan 8.360 nan 0.000 0.453 81 K N -0.200 119.834 120.400 -0.610 0.000 2.116 81 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 81 K C 2.131 178.112 176.600 -1.031 0.000 1.052 81 K CA 0.798 56.501 56.287 -0.974 0.000 0.952 81 K CB -0.125 31.440 32.500 -1.559 0.000 0.729 81 K HN -0.020 nan 8.250 nan 0.000 0.446 82 M N 1.731 120.755 119.600 -0.961 0.000 2.117 82 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 82 M C 1.024 177.224 176.300 -0.168 0.000 1.065 82 M CA 1.706 56.671 55.300 -0.558 0.000 1.114 82 M CB -0.118 31.858 32.600 -1.040 0.000 1.361 82 M HN -0.012 nan 8.290 nan 0.000 0.408 83 N N 0.117 118.746 118.700 -0.118 0.000 2.467 83 N HA 0.028 4.768 4.740 -0.000 0.000 0.184 83 N C -0.189 175.315 175.510 -0.010 0.000 1.106 83 N CA 0.524 53.592 53.050 0.030 0.000 0.892 83 N CB -0.274 38.260 38.487 0.078 0.000 0.969 83 N HN 0.489 nan 8.380 nan 0.000 0.454 84 N N -0.966 117.680 118.700 -0.091 0.000 2.480 84 N HA 0.371 5.111 4.740 -0.000 0.000 0.281 84 N C 0.701 176.190 175.510 -0.035 0.000 1.381 84 N CA -0.024 52.988 53.050 -0.064 0.000 0.903 84 N CB 1.385 39.816 38.487 -0.093 0.000 1.274 84 N HN 0.122 nan 8.380 nan 0.000 0.505 85 G N -0.779 108.038 108.800 0.029 0.000 3.465 85 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.219 85 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.219 85 G C 0.346 175.441 174.900 0.325 0.000 0.984 85 G CA -0.553 44.622 45.100 0.124 0.000 0.864 85 G HN 0.184 nan 8.290 nan 0.000 0.485 86 W N 2.531 123.885 121.300 0.089 0.000 2.611 86 W HA 0.253 4.913 4.660 -0.000 0.000 0.251 86 W C 1.312 177.963 176.519 0.220 0.000 1.265 86 W CA 0.785 58.242 57.345 0.188 0.000 1.295 86 W CB -0.112 29.387 29.460 0.066 0.000 1.129 86 W HN 0.196 nan 8.180 nan 0.000 0.630 87 D N -0.081 120.514 120.400 0.324 0.000 2.363 87 D HA -0.091 4.548 4.640 -0.000 0.000 0.226 87 D C 1.558 177.938 176.300 0.133 0.000 1.020 87 D CA 0.642 54.776 54.000 0.223 0.000 0.892 87 D CB 0.077 40.969 40.800 0.153 0.000 0.900 87 D HN 0.167 nan 8.370 nan 0.000 0.531 88 E N -0.424 119.829 120.200 0.089 0.000 2.418 88 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 88 E C 1.032 177.490 176.600 -0.237 0.000 1.026 88 E CA 0.325 56.654 56.400 -0.118 0.000 0.862 88 E CB -0.038 29.526 29.700 -0.226 0.000 0.799 88 E HN 0.400 nan 8.360 nan 0.000 0.518 89 F N 0.100 120.093 119.950 0.071 0.000 2.695 89 F HA 0.149 4.676 4.527 -0.000 0.000 0.303 89 F C 0.859 176.718 175.800 0.098 0.000 1.091 89 F CA -0.101 57.935 58.000 0.059 0.000 1.300 89 F CB 0.486 39.497 39.000 0.018 0.000 1.071 89 F HN -0.327 nan 8.300 nan 0.000 0.578 90 S N 1.442 117.291 115.700 0.249 0.000 2.523 90 S HA 0.390 4.860 4.470 -0.000 0.000 0.275 90 S C 0.032 174.745 174.600 0.188 0.000 1.281 90 S CA -0.319 58.021 58.200 0.233 0.000 1.050 90 S CB 0.535 63.859 63.200 0.207 0.000 0.937 90 S HN 0.022 nan 8.310 nan 0.000 0.492 91 I N 6.049 126.777 120.570 0.263 0.000 2.304 91 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 91 I C -1.897 174.324 176.117 0.174 0.000 1.018 91 I CA -2.359 59.054 61.300 0.190 0.000 1.260 91 I CB 0.977 39.101 38.000 0.206 0.000 1.390 91 I HN 0.348 nan 8.210 nan 0.000 0.475 92 P HA 0.052 nan 4.420 nan 0.000 0.269 92 P C -0.991 176.408 177.300 0.165 0.000 1.209 92 P CA -0.213 62.922 63.100 0.058 0.000 0.776 92 P CB 0.683 32.181 31.700 -0.336 0.000 0.876 93 K N 2.328 122.896 120.400 0.280 0.000 2.201 93 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 93 K C 1.437 178.147 176.600 0.183 0.000 1.027 93 K CA -0.540 55.870 56.287 0.206 0.000 0.909 93 K CB 0.868 33.477 32.500 0.181 0.000 1.062 93 K HN 0.345 nan 8.250 nan 0.000 0.465 94 E N 1.771 122.034 120.200 0.106 0.000 2.097 94 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 94 E C 1.829 178.431 176.600 0.004 0.000 1.000 94 E CA 1.589 58.027 56.400 0.064 0.000 0.804 94 E CB -0.239 29.485 29.700 0.039 0.000 0.740 94 E HN 0.766 nan 8.360 nan 0.000 0.454 95 A N 1.320 124.092 122.820 -0.080 0.000 1.933 95 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 95 A C 2.410 179.967 177.584 -0.044 0.000 1.175 95 A CA 2.144 54.128 52.037 -0.089 0.000 0.628 95 A CB -0.528 18.401 19.000 -0.117 0.000 0.814 95 A HN 0.275 nan 8.150 nan 0.000 0.444 96 A N -0.532 122.284 122.820 -0.008 0.000 1.930 96 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 96 A C 2.227 179.727 177.584 -0.141 0.000 1.175 96 A CA 1.538 53.510 52.037 -0.109 0.000 0.627 96 A CB -0.476 18.441 19.000 -0.138 0.000 0.815 96 A HN 0.543 nan 8.150 nan 0.000 0.443 97 R N -0.350 120.222 120.500 0.119 0.000 2.083 97 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 97 R C 2.350 178.691 176.300 0.069 0.000 1.137 97 R CA 2.019 58.254 56.100 0.225 0.000 0.951 97 R CB -0.297 30.174 30.300 0.284 0.000 0.851 97 R HN 0.703 nan 8.270 nan 0.000 0.434 98 Q N 0.088 119.903 119.800 0.024 0.000 2.084 98 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 98 Q C 2.293 178.274 176.000 -0.032 0.000 0.978 98 Q CA 1.501 57.301 55.803 -0.005 0.000 0.844 98 Q CB -0.063 28.663 28.738 -0.020 0.000 0.898 98 Q HN 0.374 nan 8.270 nan 0.000 0.426 99 L N 0.216 121.406 121.223 -0.055 0.000 2.017 99 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 99 L C 2.326 179.227 176.870 0.053 0.000 1.073 99 L CA 1.079 55.894 54.840 -0.042 0.000 0.745 99 L CB -0.354 41.648 42.059 -0.095 0.000 0.894 99 L HN 0.268 nan 8.230 nan 0.000 0.432 100 I N -0.261 120.274 120.570 -0.057 0.000 2.226 100 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 100 I C 2.078 178.209 176.117 0.024 0.000 1.100 100 I CA 1.199 62.451 61.300 -0.080 0.000 1.374 100 I CB -0.406 37.388 38.000 -0.343 0.000 1.057 100 I HN 0.278 nan 8.210 nan 0.000 0.413 101 D N 0.448 120.861 120.400 0.021 0.000 2.144 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 101 D C 2.094 178.402 176.300 0.014 0.000 0.984 101 D CA 1.135 55.155 54.000 0.034 0.000 0.834 101 D CB -0.241 40.578 40.800 0.032 0.000 0.955 101 D HN 0.220 nan 8.370 nan 0.000 0.465 102 M N 0.172 119.757 119.600 -0.025 0.000 2.117 102 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 102 M C 1.757 178.000 176.300 -0.097 0.000 1.065 102 M CA 1.606 56.852 55.300 -0.089 0.000 1.114 102 M CB -0.404 32.094 32.600 -0.170 0.000 1.361 102 M HN 0.108 nan 8.290 nan 0.000 0.408 103 H N -0.761 118.338 119.070 0.049 0.000 2.428 103 H HA -0.001 4.554 4.556 -0.000 0.000 0.296 103 H C 2.289 177.639 175.328 0.037 0.000 1.062 103 H CA 1.417 57.502 56.048 0.061 0.000 1.350 103 H CB -0.286 29.544 29.762 0.113 0.000 1.403 103 H HN 0.258 nan 8.280 nan 0.000 0.533 104 V N 1.110 121.103 119.914 0.131 0.000 2.427 104 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 104 V C 2.485 178.613 176.094 0.056 0.000 1.051 104 V CA 1.354 63.700 62.300 0.078 0.000 1.048 104 V CB -0.276 31.584 31.823 0.061 0.000 0.666 104 V HN 0.336 nan 8.190 nan 0.000 0.456 105 R N -0.226 120.299 120.500 0.042 0.000 2.115 105 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 105 R C 2.401 178.718 176.300 0.029 0.000 1.111 105 R CA 1.091 57.206 56.100 0.025 0.000 0.976 105 R CB -0.266 30.039 30.300 0.009 0.000 0.870 105 R HN 0.459 nan 8.270 nan 0.000 0.445 106 R N -0.582 119.942 120.500 0.041 0.000 2.236 106 R HA 0.001 4.341 4.340 -0.000 0.000 0.208 106 R C 1.007 177.342 176.300 0.058 0.000 1.036 106 R CA 0.717 56.847 56.100 0.050 0.000 1.001 106 R CB 0.281 30.625 30.300 0.073 0.000 0.896 106 R HN 0.422 nan 8.270 nan 0.000 0.464 107 G N 1.538 110.374 108.800 0.060 0.000 2.132 107 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.234 107 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.234 107 G C -0.486 174.446 174.900 0.053 0.000 0.989 107 G CA -0.029 45.100 45.100 0.048 0.000 0.676 107 G HN 0.252 nan 8.290 nan 0.000 0.522 108 D N 0.546 120.994 120.400 0.081 0.000 2.344 108 D HA 0.462 5.102 4.640 -0.000 0.000 0.244 108 D C 0.550 176.858 176.300 0.013 0.000 1.134 108 D CA 0.316 54.358 54.000 0.070 0.000 0.930 108 D CB 1.101 41.974 40.800 0.123 0.000 1.175 108 D HN 0.123 nan 8.370 nan 0.000 0.437 109 S N 0.557 116.248 115.700 -0.015 0.000 2.475 109 S HA 0.359 4.829 4.470 -0.000 0.000 0.281 109 S C 0.399 174.870 174.600 -0.216 0.000 1.198 109 S CA -0.578 57.547 58.200 -0.126 0.000 1.063 109 S CB 0.410 63.564 63.200 -0.077 0.000 0.972 109 S HN 0.215 nan 8.310 nan 0.000 0.486 110 I N 3.804 124.178 120.570 -0.326 0.000 2.336 110 I HA 0.373 4.542 4.170 -0.000 0.000 0.292 110 I C -1.028 174.741 176.117 -0.579 0.000 0.991 110 I CA -0.547 60.548 61.300 -0.341 0.000 1.227 110 I CB 0.770 38.596 38.000 -0.291 0.000 1.366 110 I HN 0.552 nan 8.210 nan 0.000 0.466 111 Y N 5.391 125.537 120.300 -0.256 0.000 2.485 111 Y HA 0.540 5.089 4.550 -0.000 0.000 0.345 111 Y C -0.678 175.017 175.900 -0.342 0.000 0.998 111 Y CA -0.714 57.261 58.100 -0.209 0.000 1.059 111 Y CB 1.808 40.225 38.460 -0.073 0.000 1.234 111 Y HN 0.281 nan 8.280 nan 0.000 0.461 112 F N 1.913 121.977 119.950 0.190 0.000 2.460 112 F HA 0.586 5.113 4.527 -0.000 0.000 0.341 112 F C -0.695 175.125 175.800 0.034 0.000 1.130 112 F CA -1.095 56.974 58.000 0.115 0.000 0.962 112 F CB 1.375 40.376 39.000 0.001 0.000 1.171 112 F HN 0.041 nan 8.300 nan 0.000 0.436 113 V N 2.629 122.699 119.914 0.260 0.000 2.384 113 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 113 V C -0.082 176.075 176.094 0.106 0.000 1.020 113 V CA -0.452 61.908 62.300 0.101 0.000 0.850 113 V CB 1.720 33.630 31.823 0.145 0.000 0.987 113 V HN 0.792 nan 8.190 nan 0.000 0.436 114 T N 2.759 117.265 114.554 -0.080 0.000 2.908 114 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 114 T C 0.931 175.619 174.700 -0.020 0.000 1.034 114 T CA 0.285 62.354 62.100 -0.053 0.000 1.010 114 T CB 1.796 70.548 68.868 -0.192 0.000 1.068 114 T HN 0.797 nan 8.240 nan 0.000 0.481 115 G N 2.209 111.044 108.800 0.058 0.000 3.088 115 G HA2 0.159 4.119 3.960 -0.000 0.000 0.217 115 G HA3 0.159 4.119 3.960 -0.000 0.000 0.217 115 G C 0.570 175.482 174.900 0.020 0.000 1.159 115 G CA -0.271 44.868 45.100 0.064 0.000 0.760 115 G HN 0.636 nan 8.290 nan 0.000 0.550 116 R N 0.864 121.371 120.500 0.011 0.000 2.679 116 R HA 0.215 4.555 4.340 -0.000 0.000 0.268 116 R C 0.150 176.160 176.300 -0.484 0.000 1.044 116 R CA -0.061 55.890 56.100 -0.247 0.000 1.105 116 R CB 0.455 30.777 30.300 0.035 0.000 0.989 116 R HN 0.091 nan 8.270 nan 0.000 0.447 117 S N 1.786 116.647 115.700 -1.399 0.000 2.549 117 S HA -0.046 4.424 4.470 -0.000 0.000 0.286 117 S C 0.174 174.381 174.600 -0.654 0.000 1.314 117 S CA -0.254 57.349 58.200 -0.994 0.000 1.062 117 S CB 0.830 63.169 63.200 -1.434 0.000 0.865 117 S HN 0.418 nan 8.310 nan 0.000 0.498 118 Q N 1.879 121.400 119.800 -0.465 0.000 2.314 118 Q HA 0.308 4.648 4.340 -0.000 0.000 0.258 118 Q C -0.083 175.607 176.000 -0.517 0.000 0.954 118 Q CA -0.238 55.145 55.803 -0.699 0.000 0.890 118 Q CB 0.506 28.939 28.738 -0.508 0.000 1.210 118 Q HN 0.763 nan 8.270 nan 0.000 0.410 119 T N -0.022 114.195 114.554 -0.562 0.000 2.930 119 T HA 0.289 4.638 4.350 -0.000 0.000 0.290 119 T C 0.655 175.187 174.700 -0.280 0.000 1.052 119 T CA -0.969 60.943 62.100 -0.313 0.000 1.017 119 T CB 1.441 70.179 68.868 -0.217 0.000 1.137 119 T HN 0.740 nan 8.240 nan 0.000 0.511 120 K N 0.562 120.856 120.400 -0.176 0.000 2.044 120 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 120 K C 0.918 177.443 176.600 -0.125 0.000 1.049 120 K CA 1.794 58.001 56.287 -0.133 0.000 0.927 120 K CB -0.421 32.025 32.500 -0.091 0.000 0.713 120 K HN 0.893 nan 8.250 nan 0.000 0.443 121 T N -1.169 113.315 114.554 -0.117 0.000 2.907 121 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 121 T C -1.254 173.397 174.700 -0.082 0.000 1.066 121 T CA -1.025 61.025 62.100 -0.083 0.000 1.012 121 T CB 2.094 70.928 68.868 -0.055 0.000 1.184 121 T HN 0.249 nan 8.240 nan 0.000 0.522 122 E N -1.044 119.141 120.200 -0.026 0.000 2.378 122 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 122 E C -0.197 176.429 176.600 0.042 0.000 0.979 122 E CA -0.859 55.558 56.400 0.029 0.000 0.795 122 E CB 1.016 30.796 29.700 0.133 0.000 1.221 122 E HN 0.687 nan 8.360 nan 0.000 0.428 123 T N -1.423 113.155 114.554 0.040 0.000 3.132 123 T HA 0.183 4.533 4.350 -0.000 0.000 0.274 123 T C 1.132 175.846 174.700 0.025 0.000 1.011 123 T CA 0.322 62.437 62.100 0.024 0.000 0.899 123 T CB -0.127 68.747 68.868 0.010 0.000 1.089 123 T HN 0.230 nan 8.240 nan 0.000 0.543 124 V N 1.839 121.784 119.914 0.051 0.000 2.295 124 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 124 V C 2.890 178.957 176.094 -0.046 0.000 1.049 124 V CA 2.155 64.466 62.300 0.019 0.000 1.024 124 V CB -1.092 30.760 31.823 0.048 0.000 0.648 124 V HN 0.529 nan 8.190 nan 0.000 0.447 125 S N -0.044 115.642 115.700 -0.022 0.000 2.370 125 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 125 S C 2.036 176.608 174.600 -0.047 0.000 1.033 125 S CA 2.113 60.287 58.200 -0.043 0.000 1.011 125 S CB -0.359 62.851 63.200 0.017 0.000 0.852 125 S HN 0.581 nan 8.310 nan 0.000 0.457 126 K N 1.428 121.812 120.400 -0.027 0.000 2.057 126 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 126 K C 2.034 178.599 176.600 -0.059 0.000 1.050 126 K CA 1.824 58.091 56.287 -0.033 0.000 0.935 126 K CB -1.019 31.469 32.500 -0.021 0.000 0.715 126 K HN 0.238 nan 8.250 nan 0.000 0.439 127 T N 1.393 115.911 114.554 -0.061 0.000 2.746 127 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 127 T C 1.695 176.327 174.700 -0.113 0.000 1.039 127 T CA 1.557 63.608 62.100 -0.082 0.000 1.142 127 T CB -0.193 68.644 68.868 -0.051 0.000 0.866 127 T HN 0.116 nan 8.240 nan 0.000 0.444 128 L N 0.673 121.823 121.223 -0.121 0.000 2.005 128 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 128 L C 3.098 179.967 176.870 -0.001 0.000 1.072 128 L CA 1.254 56.031 54.840 -0.106 0.000 0.744 128 L CB -0.728 41.057 42.059 -0.457 0.000 0.895 128 L HN 0.225 nan 8.230 nan 0.000 0.433 129 A N -0.171 122.627 122.820 -0.036 0.000 1.940 129 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 129 A C 1.904 179.449 177.584 -0.064 0.000 1.176 129 A CA 2.126 54.166 52.037 0.004 0.000 0.631 129 A CB -0.502 18.499 19.000 0.002 0.000 0.814 129 A HN 0.375 nan 8.150 nan 0.000 0.446 130 D N -0.138 120.184 120.400 -0.131 0.000 2.103 130 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 130 D C 1.687 177.724 176.300 -0.438 0.000 0.978 130 D CA 1.005 54.863 54.000 -0.236 0.000 0.829 130 D CB -0.409 40.285 40.800 -0.177 0.000 0.981 130 D HN 0.322 nan 8.370 nan 0.000 0.464 131 N N -0.112 118.352 118.700 -0.393 0.000 2.244 131 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 131 N C 1.061 176.176 175.510 -0.658 0.000 1.016 131 N CA 0.598 53.309 53.050 -0.565 0.000 0.866 131 N CB -0.136 37.960 38.487 -0.651 0.000 0.980 131 N HN 0.189 nan 8.380 nan 0.000 0.430 132 F N -0.407 119.433 119.950 -0.184 0.000 2.664 132 F HA 0.195 4.721 4.527 -0.000 0.000 0.303 132 F C 0.084 175.924 175.800 0.066 0.000 1.092 132 F CA -0.424 57.560 58.000 -0.027 0.000 1.305 132 F CB -0.568 38.415 39.000 -0.029 0.000 1.054 132 F HN -0.004 nan 8.300 nan 0.000 0.565 133 H N -0.208 118.918 119.070 0.093 0.000 2.604 133 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 133 H C -0.058 175.318 175.328 0.079 0.000 1.132 133 H CA 0.151 56.236 56.048 0.062 0.000 1.129 133 H CB -2.070 27.715 29.762 0.039 0.000 1.526 133 H HN 0.227 nan 8.280 nan 0.000 0.415 134 I N 1.400 122.059 120.570 0.147 0.000 2.416 134 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 134 I C -1.548 174.617 176.117 0.079 0.000 1.051 134 I CA -1.836 59.535 61.300 0.117 0.000 1.375 134 I CB 0.800 38.872 38.000 0.120 0.000 1.407 134 I HN 0.025 nan 8.210 nan 0.000 0.516 135 P HA 0.051 nan 4.420 nan 0.000 0.268 135 P C 0.497 177.815 177.300 0.029 0.000 1.205 135 P CA -0.106 63.022 63.100 0.045 0.000 0.771 135 P CB 0.960 32.683 31.700 0.039 0.000 0.858 136 A N 3.490 126.325 122.820 0.024 0.000 1.986 136 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 136 A C 2.052 179.639 177.584 0.005 0.000 1.171 136 A CA 2.194 54.240 52.037 0.015 0.000 0.640 136 A CB -1.520 17.490 19.000 0.016 0.000 0.811 136 A HN 0.576 nan 8.150 nan 0.000 0.451 137 A N -0.475 122.349 122.820 0.006 0.000 2.121 137 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 137 A C 1.582 179.154 177.584 -0.019 0.000 1.154 137 A CA 1.623 53.660 52.037 -0.001 0.000 0.679 137 A CB -0.449 18.556 19.000 0.008 0.000 0.795 137 A HN 0.662 nan 8.150 nan 0.000 0.458 138 N N -2.082 116.605 118.700 -0.022 0.000 2.250 138 N HA 0.221 4.961 4.740 -0.000 0.000 0.190 138 N C 0.212 175.662 175.510 -0.100 0.000 1.116 138 N CA -0.072 52.945 53.050 -0.055 0.000 0.881 138 N CB 0.129 38.603 38.487 -0.021 0.000 1.006 138 N HN 0.412 nan 8.380 nan 0.000 0.491 139 M N 1.202 120.770 119.600 -0.052 0.000 2.235 139 M HA 0.267 4.747 4.480 -0.000 0.000 0.351 139 M C -1.187 175.067 176.300 -0.077 0.000 1.178 139 M CA -0.029 55.252 55.300 -0.032 0.000 1.143 139 M CB 0.468 33.085 32.600 0.028 0.000 1.530 139 M HN 0.007 nan 8.290 nan 0.000 0.461 140 N N 4.276 122.931 118.700 -0.075 0.000 2.235 140 N HA 0.500 5.240 4.740 -0.000 0.000 0.293 140 N C -2.825 172.724 175.510 0.064 0.000 1.083 140 N CA -1.171 51.840 53.050 -0.064 0.000 0.801 140 N CB 1.803 40.120 38.487 -0.282 0.000 1.559 140 N HN 0.409 nan 8.380 nan 0.000 0.472 141 P HA 0.012 nan 4.420 nan 0.000 0.266 141 P C -0.070 177.280 177.300 0.083 0.000 1.195 141 P CA -0.145 63.002 63.100 0.078 0.000 0.768 141 P CB 0.637 32.378 31.700 0.068 0.000 0.838 142 V N 4.636 124.588 119.914 0.062 0.000 2.720 142 V HA -0.089 4.031 4.120 -0.000 0.000 0.307 142 V C 0.797 176.811 176.094 -0.132 0.000 1.071 142 V CA 0.799 63.077 62.300 -0.036 0.000 1.199 142 V CB -0.376 31.339 31.823 -0.180 0.000 0.900 142 V HN 0.347 nan 8.190 nan 0.000 0.494 143 I N 5.690 126.110 120.570 -0.250 0.000 2.321 143 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 143 I C -0.588 175.285 176.117 -0.407 0.000 0.998 143 I CA -0.129 60.927 61.300 -0.405 0.000 1.227 143 I CB 0.878 38.441 38.000 -0.728 0.000 1.368 143 I HN 0.409 nan 8.210 nan 0.000 0.466 144 F N 5.614 125.454 119.950 -0.184 0.000 2.350 144 F HA 0.510 5.037 4.527 -0.000 0.000 0.365 144 F C 0.773 176.569 175.800 -0.006 0.000 1.122 144 F CA -0.413 57.536 58.000 -0.084 0.000 1.139 144 F CB 0.874 39.826 39.000 -0.079 0.000 1.220 144 F HN 0.430 nan 8.300 nan 0.000 0.499 145 A N 2.485 125.387 122.820 0.137 0.000 2.304 145 A HA 0.923 5.243 4.320 -0.000 0.000 0.301 145 A C 0.286 177.971 177.584 0.167 0.000 1.132 145 A CA 0.114 52.305 52.037 0.256 0.000 0.819 145 A CB 0.781 19.936 19.000 0.258 0.000 1.094 145 A HN 0.913 nan 8.150 nan 0.000 0.492 146 G N -0.568 108.321 108.800 0.149 0.000 2.441 146 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 146 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 146 G C -0.832 174.096 174.900 0.046 0.000 1.393 146 G CA -0.423 44.722 45.100 0.075 0.000 0.796 146 G HN 0.412 nan 8.290 nan 0.000 0.494 147 D N -0.165 120.248 120.400 0.022 0.000 2.328 147 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 147 D C 0.543 176.843 176.300 -0.000 0.000 1.066 147 D CA 0.413 54.417 54.000 0.006 0.000 0.861 147 D CB 0.520 41.323 40.800 0.005 0.000 0.912 147 D HN 0.031 nan 8.370 nan 0.000 0.521 148 K N 1.472 121.874 120.400 0.004 0.000 2.258 148 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 148 K C -1.238 175.358 176.600 -0.007 0.000 1.007 148 K CA -1.422 54.862 56.287 -0.004 0.000 0.941 148 K CB 0.523 33.020 32.500 -0.006 0.000 0.966 148 K HN -0.108 nan 8.250 nan 0.000 0.480 149 P HA -0.133 nan 4.420 nan 0.000 0.222 149 P C -0.307 176.983 177.300 -0.018 0.000 1.147 149 P CA 1.263 64.351 63.100 -0.020 0.000 0.790 149 P CB 0.417 32.106 31.700 -0.019 0.000 0.780 150 E N -0.779 119.418 120.200 -0.006 0.000 2.442 150 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 150 E C 0.882 177.500 176.600 0.031 0.000 1.030 150 E CA 0.406 56.809 56.400 0.004 0.000 0.869 150 E CB -0.180 29.521 29.700 0.003 0.000 0.857 150 E HN 0.499 nan 8.360 nan 0.000 0.505 151 Q N 0.084 119.906 119.800 0.037 0.000 2.306 151 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 151 Q C -0.491 175.517 176.000 0.014 0.000 1.053 151 Q CA -1.032 54.830 55.803 0.098 0.000 0.879 151 Q CB 1.155 29.974 28.738 0.136 0.000 1.344 151 Q HN -0.049 nan 8.270 nan 0.000 0.464 152 N N 0.630 119.328 118.700 -0.003 0.000 2.384 152 N HA 0.290 5.030 4.740 -0.000 0.000 0.301 152 N C -0.631 174.821 175.510 -0.097 0.000 1.133 152 N CA -0.254 52.628 53.050 -0.280 0.000 0.853 152 N CB 1.751 39.678 38.487 -0.932 0.000 1.241 152 N HN 0.660 nan 8.380 nan 0.000 0.502 153 T N -2.156 112.327 114.554 -0.118 0.000 2.766 153 T HA 0.091 4.441 4.350 -0.000 0.000 0.295 153 T C 1.332 176.064 174.700 0.054 0.000 1.024 153 T CA -0.194 61.897 62.100 -0.015 0.000 1.018 153 T CB 1.081 69.916 68.868 -0.055 0.000 1.002 153 T HN 0.521 nan 8.240 nan 0.000 0.532 154 K N -0.098 120.335 120.400 0.056 0.000 2.057 154 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 154 K C 2.079 178.640 176.600 -0.066 0.000 1.049 154 K CA 1.419 57.721 56.287 0.026 0.000 0.931 154 K CB -0.565 31.889 32.500 -0.077 0.000 0.714 154 K HN 0.488 nan 8.250 nan 0.000 0.440 155 V N 1.798 121.647 119.914 -0.107 0.000 2.332 155 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 155 V C 2.357 178.374 176.094 -0.128 0.000 1.055 155 V CA 1.942 64.160 62.300 -0.136 0.000 1.038 155 V CB -0.540 31.211 31.823 -0.120 0.000 0.651 155 V HN 0.446 nan 8.190 nan 0.000 0.450 156 Q N -1.633 118.076 119.800 -0.152 0.000 2.124 156 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 156 Q C 2.148 178.010 176.000 -0.230 0.000 0.977 156 Q CA 2.074 57.738 55.803 -0.232 0.000 0.850 156 Q CB -0.253 28.278 28.738 -0.345 0.000 0.901 156 Q HN 0.748 nan 8.270 nan 0.000 0.429 157 W N 0.917 122.132 121.300 -0.142 0.000 2.381 157 W HA -0.117 4.543 4.660 -0.000 0.000 0.301 157 W C 1.924 178.314 176.519 -0.214 0.000 1.205 157 W CA 0.412 57.660 57.345 -0.163 0.000 1.285 157 W CB -0.029 29.345 29.460 -0.144 0.000 1.133 157 W HN 0.096 nan 8.180 nan 0.000 0.521 158 L N -0.118 121.106 121.223 0.003 0.000 2.046 158 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 158 L C 2.377 179.191 176.870 -0.093 0.000 1.077 158 L CA 1.352 56.128 54.840 -0.107 0.000 0.747 158 L CB -1.138 40.795 42.059 -0.210 0.000 0.896 158 L HN 0.136 nan 8.230 nan 0.000 0.432 159 Q N -0.168 119.576 119.800 -0.093 0.000 2.079 159 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 159 Q C 2.100 178.052 176.000 -0.081 0.000 0.974 159 Q CA 1.425 57.174 55.803 -0.091 0.000 0.840 159 Q CB -0.104 28.572 28.738 -0.103 0.000 0.898 159 Q HN 0.333 nan 8.270 nan 0.000 0.430 160 E N 1.466 121.615 120.200 -0.085 0.000 2.058 160 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 160 E C 1.258 177.835 176.600 -0.039 0.000 0.997 160 E CA 1.370 57.729 56.400 -0.069 0.000 0.801 160 E CB 0.133 29.777 29.700 -0.094 0.000 0.746 160 E HN -0.004 nan 8.360 nan 0.000 0.450 161 K N 0.476 120.833 120.400 -0.071 0.000 2.444 161 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 161 K C 0.288 176.822 176.600 -0.110 0.000 1.024 161 K CA 0.508 56.688 56.287 -0.178 0.000 1.077 161 K CB -0.426 31.719 32.500 -0.593 0.000 0.833 161 K HN 0.215 nan 8.250 nan 0.000 0.517 162 N N 1.239 119.896 118.700 -0.072 0.000 2.725 162 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 162 N C -0.849 174.640 175.510 -0.036 0.000 1.031 162 N CA 0.393 53.416 53.050 -0.044 0.000 0.720 162 N CB -1.382 37.094 38.487 -0.018 0.000 0.930 162 N HN 0.242 nan 8.380 nan 0.000 0.543 163 M N 0.251 119.816 119.600 -0.058 0.000 2.238 163 M HA 0.114 4.594 4.480 -0.000 0.000 0.347 163 M C 1.511 177.785 176.300 -0.044 0.000 1.173 163 M CA -0.063 55.217 55.300 -0.034 0.000 1.147 163 M CB 0.739 33.321 32.600 -0.030 0.000 1.547 163 M HN 0.069 nan 8.290 nan 0.000 0.455 164 R N 2.309 122.782 120.500 -0.046 0.000 2.254 164 R HA 0.441 4.781 4.340 -0.000 0.000 0.193 164 R C 0.111 176.352 176.300 -0.100 0.000 0.929 164 R CA 0.612 56.678 56.100 -0.058 0.000 1.038 164 R CB 0.040 30.320 30.300 -0.034 0.000 1.009 164 R HN 0.606 nan 8.270 nan 0.000 0.512 165 I N -0.034 120.446 120.570 -0.151 0.000 2.686 165 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 165 I C -1.426 174.506 176.117 -0.307 0.000 1.114 165 I CA -1.102 60.023 61.300 -0.291 0.000 1.038 165 I CB 2.768 40.502 38.000 -0.443 0.000 1.238 165 I HN -0.233 nan 8.210 nan 0.000 0.420 166 F N 5.660 125.290 119.950 -0.533 0.000 2.536 166 F HA 0.552 5.079 4.527 -0.000 0.000 0.322 166 F C -1.441 174.051 175.800 -0.514 0.000 1.144 166 F CA -0.654 57.077 58.000 -0.448 0.000 0.924 166 F CB 1.188 40.043 39.000 -0.242 0.000 1.181 166 F HN 0.185 nan 8.300 nan 0.000 0.438 167 Y N 3.624 123.336 120.300 -0.980 0.000 2.330 167 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 167 Y C 0.612 176.113 175.900 -0.665 0.000 1.036 167 Y CA -0.666 57.028 58.100 -0.676 0.000 1.125 167 Y CB 1.872 39.933 38.460 -0.665 0.000 1.194 167 Y HN 0.773 nan 8.280 nan 0.000 0.469 168 G N 1.107 109.822 108.800 -0.142 0.000 2.646 168 G HA2 0.236 4.196 3.960 -0.000 0.000 0.291 168 G HA3 0.236 4.196 3.960 -0.000 0.000 0.291 168 G C -0.746 174.188 174.900 0.056 0.000 1.445 168 G CA -0.749 44.327 45.100 -0.041 0.000 0.814 168 G HN 0.550 nan 8.290 nan 0.000 0.495 169 D N -0.972 119.484 120.400 0.093 0.000 2.366 169 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 169 D C 0.755 177.108 176.300 0.088 0.000 1.022 169 D CA 0.251 54.308 54.000 0.095 0.000 0.868 169 D CB 0.472 41.338 40.800 0.110 0.000 0.953 169 D HN 0.182 nan 8.370 nan 0.000 0.514 170 S N 0.802 116.569 115.700 0.111 0.000 2.654 170 S HA 0.150 4.620 4.470 -0.000 0.000 0.283 170 S C 0.422 175.088 174.600 0.111 0.000 1.180 170 S CA -0.659 57.606 58.200 0.108 0.000 1.021 170 S CB 2.054 65.348 63.200 0.157 0.000 1.018 170 S HN -0.047 nan 8.310 nan 0.000 0.532 171 D N 2.240 122.719 120.400 0.131 0.000 2.149 171 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 171 D C 1.834 178.143 176.300 0.015 0.000 0.990 171 D CA 1.047 55.147 54.000 0.166 0.000 0.839 171 D CB -0.296 40.691 40.800 0.312 0.000 0.948 171 D HN 0.649 nan 8.370 nan 0.000 0.460 172 N N 0.847 119.583 118.700 0.060 0.000 2.453 172 N HA -0.154 4.585 4.740 -0.000 0.000 0.183 172 N C 0.815 176.336 175.510 0.018 0.000 1.041 172 N CA 0.867 53.931 53.050 0.024 0.000 0.900 172 N CB -0.124 38.404 38.487 0.067 0.000 0.961 172 N HN 0.107 nan 8.380 nan 0.000 0.443 173 D N 0.966 121.422 120.400 0.093 0.000 2.149 173 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 173 D C 2.013 178.385 176.300 0.120 0.000 0.972 173 D CA 0.468 54.603 54.000 0.226 0.000 0.835 173 D CB 0.163 41.153 40.800 0.316 0.000 0.966 173 D HN 0.234 nan 8.370 nan 0.000 0.476 174 I N 1.542 122.090 120.570 -0.037 0.000 2.286 174 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 174 I C 2.648 178.577 176.117 -0.312 0.000 1.104 174 I CA 1.176 62.371 61.300 -0.175 0.000 1.397 174 I CB -1.693 36.141 38.000 -0.277 0.000 1.072 174 I HN 0.054 nan 8.210 nan 0.000 0.417 175 T N -0.152 114.154 114.554 -0.415 0.000 2.833 175 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 175 T C 2.069 176.643 174.700 -0.211 0.000 1.054 175 T CA 1.145 63.023 62.100 -0.370 0.000 1.135 175 T CB -0.524 68.159 68.868 -0.307 0.000 0.869 175 T HN 0.266 nan 8.240 nan 0.000 0.466 176 A N 2.095 124.810 122.820 -0.175 0.000 1.877 176 A HA 0.289 4.608 4.320 -0.000 0.000 0.216 176 A C 2.867 180.336 177.584 -0.192 0.000 1.186 176 A CA 2.003 53.928 52.037 -0.186 0.000 0.620 176 A CB -1.479 17.370 19.000 -0.253 0.000 0.822 176 A HN 0.760 nan 8.150 nan 0.000 0.443 177 A N -0.614 122.106 122.820 -0.166 0.000 1.902 177 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 177 A C 2.205 179.717 177.584 -0.120 0.000 1.181 177 A CA 1.542 53.502 52.037 -0.127 0.000 0.623 177 A CB -0.450 18.514 19.000 -0.059 0.000 0.818 177 A HN 0.383 nan 8.150 nan 0.000 0.443 178 R N 0.305 120.723 120.500 -0.137 0.000 2.081 178 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 178 R C 1.374 177.617 176.300 -0.095 0.000 1.131 178 R CA 1.529 57.560 56.100 -0.115 0.000 0.960 178 R CB -0.954 29.259 30.300 -0.144 0.000 0.856 178 R HN 0.536 nan 8.270 nan 0.000 0.436 179 D N -0.326 120.010 120.400 -0.107 0.000 2.219 179 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 179 D C 1.508 177.757 176.300 -0.085 0.000 0.970 179 D CA 0.793 54.740 54.000 -0.088 0.000 0.851 179 D CB -0.128 40.617 40.800 -0.092 0.000 0.943 179 D HN 0.191 nan 8.370 nan 0.000 0.488 180 C N -0.459 118.782 119.300 -0.098 0.000 2.696 180 C HA 0.367 4.827 4.460 -0.000 0.000 0.264 180 C C 1.783 176.728 174.990 -0.075 0.000 1.288 180 C CA 0.300 59.263 59.018 -0.092 0.000 1.717 180 C CB -0.639 27.034 27.740 -0.112 0.000 1.893 180 C HN 0.526 nan 8.230 nan 0.000 0.577 181 G N 1.699 110.457 108.800 -0.070 0.000 2.147 181 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 181 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 181 G C 0.011 174.877 174.900 -0.057 0.000 1.005 181 G CA 0.658 45.725 45.100 -0.056 0.000 0.713 181 G HN 0.727 nan 8.290 nan 0.000 0.515 182 I N -3.651 116.877 120.570 -0.070 0.000 3.474 182 I HA 0.824 4.994 4.170 -0.000 0.000 0.294 182 I C 0.513 176.583 176.117 -0.079 0.000 1.185 182 I CA -1.900 59.358 61.300 -0.071 0.000 1.003 182 I CB 1.215 39.168 38.000 -0.078 0.000 1.327 182 I HN -0.014 nan 8.210 nan 0.000 0.541 183 R N 1.121 121.565 120.500 -0.094 0.000 2.210 183 R HA 0.458 4.798 4.340 -0.000 0.000 0.338 183 R C -0.372 175.834 176.300 -0.157 0.000 1.062 183 R CA -0.189 55.842 56.100 -0.115 0.000 0.902 183 R CB 0.632 30.858 30.300 -0.123 0.000 1.050 183 R HN 0.966 nan 8.270 nan 0.000 0.461 184 G N 5.443 114.166 108.800 -0.127 0.000 2.335 184 G HA2 0.470 4.430 3.960 -0.000 0.000 0.314 184 G HA3 0.470 4.430 3.960 -0.000 0.000 0.314 184 G C -0.472 174.340 174.900 -0.146 0.000 1.129 184 G CA -0.606 44.420 45.100 -0.123 0.000 0.912 184 G HN 0.556 nan 8.290 nan 0.000 0.443 185 I N 1.630 122.075 120.570 -0.207 0.000 2.406 185 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 185 I C 0.169 176.275 176.117 -0.018 0.000 0.999 185 I CA -1.037 60.191 61.300 -0.121 0.000 1.124 185 I CB 2.237 40.158 38.000 -0.133 0.000 1.289 185 I HN 0.379 nan 8.210 nan 0.000 0.441 186 R N 6.228 126.731 120.500 0.005 0.000 2.390 186 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 186 R C -1.022 175.325 176.300 0.077 0.000 1.070 186 R CA -0.125 55.997 56.100 0.036 0.000 1.014 186 R CB 0.554 30.861 30.300 0.012 0.000 1.007 186 R HN 0.429 nan 8.270 nan 0.000 0.466 187 I N 5.809 126.432 120.570 0.089 0.000 2.441 187 I HA 0.252 4.422 4.170 -0.000 0.000 0.295 187 I C -0.033 176.149 176.117 0.108 0.000 0.994 187 I CA -0.847 60.514 61.300 0.103 0.000 1.144 187 I CB 1.555 39.616 38.000 0.102 0.000 1.314 187 I HN 0.609 nan 8.210 nan 0.000 0.445 188 L N 5.500 126.799 121.223 0.127 0.000 2.367 188 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 188 L C 0.828 177.777 176.870 0.132 0.000 1.129 188 L CA -0.293 54.630 54.840 0.137 0.000 0.839 188 L CB 0.312 42.476 42.059 0.175 0.000 1.133 188 L HN 0.529 nan 8.230 nan 0.000 0.453 189 R N 2.954 123.527 120.500 0.121 0.000 2.340 189 R HA 0.450 4.790 4.340 -0.000 0.000 0.300 189 R C -0.100 176.292 176.300 0.154 0.000 1.069 189 R CA -0.496 55.687 56.100 0.139 0.000 0.984 189 R CB 1.018 31.374 30.300 0.093 0.000 1.003 189 R HN 0.746 nan 8.270 nan 0.000 0.459 190 A N 3.409 126.353 122.820 0.207 0.000 2.483 190 A HA 0.218 4.538 4.320 -0.000 0.000 0.238 190 A C 1.184 178.863 177.584 0.158 0.000 1.070 190 A CA 0.551 52.693 52.037 0.175 0.000 0.770 190 A CB 0.362 19.458 19.000 0.159 0.000 1.008 190 A HN 1.012 nan 8.150 nan 0.000 0.497 191 A N 1.841 124.720 122.820 0.099 0.000 2.067 191 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 191 A C 1.408 179.046 177.584 0.089 0.000 1.158 191 A CA 1.634 53.718 52.037 0.078 0.000 0.661 191 A CB -0.586 18.442 19.000 0.046 0.000 0.801 191 A HN 1.007 nan 8.150 nan 0.000 0.452 192 N N -0.364 118.403 118.700 0.111 0.000 2.268 192 N HA 0.064 4.804 4.740 -0.000 0.000 0.204 192 N C 0.313 176.018 175.510 0.325 0.000 1.124 192 N CA 0.553 53.688 53.050 0.142 0.000 0.838 192 N CB -0.536 37.987 38.487 0.060 0.000 0.994 192 N HN 0.180 nan 8.380 nan 0.000 0.489 193 S N 0.168 116.090 115.700 0.370 0.000 2.579 193 S HA 0.109 4.579 4.470 -0.000 0.000 0.275 193 S C 1.290 175.986 174.600 0.160 0.000 1.345 193 S CA 0.031 58.410 58.200 0.299 0.000 1.031 193 S CB 0.481 63.831 63.200 0.249 0.000 0.892 193 S HN 0.470 nan 8.310 nan 0.000 0.529 194 T N 1.702 116.322 114.554 0.110 0.000 3.129 194 T HA 0.087 4.437 4.350 -0.000 0.000 0.251 194 T C 0.327 175.169 174.700 0.236 0.000 1.117 194 T CA 0.045 62.240 62.100 0.159 0.000 1.034 194 T CB -0.308 68.688 68.868 0.214 0.000 0.968 194 T HN 0.603 nan 8.240 nan 0.000 0.526 195 Y N 3.330 123.653 120.300 0.037 0.000 2.600 195 Y HA 0.484 5.034 4.550 -0.000 0.000 0.351 195 Y C -0.307 175.627 175.900 0.056 0.000 1.042 195 Y CA -2.063 56.057 58.100 0.033 0.000 1.333 195 Y CB -0.257 38.184 38.460 -0.032 0.000 1.172 195 Y HN -0.020 nan 8.280 nan 0.000 0.517 196 K N 6.183 126.712 120.400 0.214 0.000 2.340 196 K HA 0.540 4.860 4.320 -0.000 0.000 0.244 196 K C -2.313 174.318 176.600 0.050 0.000 0.973 196 K CA -1.721 54.600 56.287 0.057 0.000 0.828 196 K CB 1.142 33.693 32.500 0.085 0.000 1.226 196 K HN 0.483 nan 8.250 nan 0.000 0.437 197 P HA 0.284 nan 4.420 nan 0.000 0.276 197 P C -0.215 177.032 177.300 -0.088 0.000 1.252 197 P CA -0.540 62.546 63.100 -0.023 0.000 0.802 197 P CB 0.614 32.312 31.700 -0.003 0.000 1.035 198 L N 1.968 123.163 121.223 -0.047 0.000 2.456 198 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 198 L C -1.429 175.408 176.870 -0.055 0.000 1.189 198 L CA -1.559 53.250 54.840 -0.053 0.000 0.846 198 L CB -0.252 41.809 42.059 0.004 0.000 1.111 198 L HN 0.375 nan 8.230 nan 0.000 0.475 199 P HA 0.106 nan 4.420 nan 0.000 0.278 199 P C -1.280 176.017 177.300 -0.004 0.000 1.258 199 P CA -0.674 62.407 63.100 -0.031 0.000 0.811 199 P CB 0.744 32.432 31.700 -0.021 0.000 1.063 200 Q N 0.231 120.027 119.800 -0.007 0.000 2.472 200 Q HA 0.389 4.729 4.340 -0.000 0.000 0.227 200 Q C -0.013 175.976 176.000 -0.018 0.000 1.156 200 Q CA -0.271 55.521 55.803 -0.019 0.000 0.924 200 Q CB 0.430 29.139 28.738 -0.048 0.000 1.354 200 Q HN 0.477 nan 8.270 nan 0.000 0.525 201 A N 0.956 123.768 122.820 -0.013 0.000 2.524 201 A HA 0.426 4.746 4.320 -0.000 0.000 0.250 201 A C 1.285 178.803 177.584 -0.110 0.000 1.078 201 A CA 0.916 52.931 52.037 -0.038 0.000 0.761 201 A CB -0.110 18.861 19.000 -0.048 0.000 1.012 201 A HN 0.935 nan 8.150 nan 0.000 0.500 202 G N 0.900 109.652 108.800 -0.079 0.000 2.176 202 G HA2 0.025 3.985 3.960 -0.000 0.000 0.232 202 G HA3 0.025 3.985 3.960 -0.000 0.000 0.232 202 G C 1.129 175.981 174.900 -0.080 0.000 0.986 202 G CA 0.816 45.850 45.100 -0.109 0.000 0.643 202 G HN 1.989 nan 8.290 nan 0.000 0.522 203 A N -0.514 122.243 122.820 -0.106 0.000 2.131 203 A HA 0.389 4.709 4.320 -0.000 0.000 0.220 203 A C 1.552 178.846 177.584 -0.484 0.000 1.158 203 A CA 1.873 53.729 52.037 -0.302 0.000 0.665 203 A CB -0.430 18.320 19.000 -0.417 0.000 0.795 203 A HN 0.829 nan 8.150 nan 0.000 0.460 204 F N -1.490 118.438 119.950 -0.037 0.000 2.654 204 F HA 0.407 4.934 4.527 -0.000 0.000 0.303 204 F C 1.633 177.416 175.800 -0.028 0.000 1.099 204 F CA 0.303 58.286 58.000 -0.027 0.000 1.270 204 F CB 0.305 39.292 39.000 -0.022 0.000 1.024 204 F HN 0.273 nan 8.300 nan 0.000 0.548 205 G N 0.768 109.613 108.800 0.074 0.000 2.148 205 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 205 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 205 G C 0.292 175.232 174.900 0.066 0.000 0.981 205 G CA 0.393 45.524 45.100 0.052 0.000 0.670 205 G HN 0.415 nan 8.290 nan 0.000 0.528 206 E N 0.948 121.186 120.200 0.063 0.000 2.371 206 E HA 0.375 4.725 4.350 -0.000 0.000 0.257 206 E C 0.044 176.594 176.600 -0.084 0.000 1.134 206 E CA -0.447 55.956 56.400 0.006 0.000 0.919 206 E CB 0.886 30.595 29.700 0.016 0.000 1.025 206 E HN 0.495 nan 8.360 nan 0.000 0.438 207 E N 0.227 120.322 120.200 -0.174 0.000 2.373 207 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 207 E C -0.709 175.785 176.600 -0.177 0.000 1.032 207 E CA -0.401 55.807 56.400 -0.320 0.000 0.889 207 E CB 1.434 30.914 29.700 -0.368 0.000 0.984 207 E HN 0.255 nan 8.360 nan 0.000 0.425 208 V N 4.282 124.089 119.914 -0.178 0.000 2.588 208 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 208 V C -0.060 176.115 176.094 0.136 0.000 1.042 208 V CA -0.745 61.497 62.300 -0.096 0.000 0.877 208 V CB 1.465 33.059 31.823 -0.381 0.000 0.996 208 V HN 0.571 nan 8.190 nan 0.000 0.425 209 I N 4.967 125.644 120.570 0.179 0.000 2.471 209 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 209 I C 0.525 176.827 176.117 0.308 0.000 1.079 209 I CA -0.338 61.089 61.300 0.211 0.000 1.398 209 I CB 1.381 39.454 38.000 0.121 0.000 1.403 209 I HN 0.592 nan 8.210 nan 0.000 0.530 210 V N 4.663 124.739 119.914 0.269 0.000 2.872 210 V HA 0.101 4.221 4.120 -0.000 0.000 0.307 210 V C 0.875 176.966 176.094 -0.006 0.000 1.072 210 V CA -0.723 61.627 62.300 0.083 0.000 1.148 210 V CB 0.462 32.242 31.823 -0.071 0.000 0.954 210 V HN 1.000 nan 8.190 nan 0.000 0.490 211 N N 1.783 120.448 118.700 -0.059 0.000 2.696 211 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 211 N C 0.925 176.328 175.510 -0.179 0.000 1.090 211 N CA 1.370 54.379 53.050 -0.068 0.000 0.716 211 N CB -1.738 36.705 38.487 -0.073 0.000 1.020 211 N HN 1.273 nan 8.380 nan 0.000 0.548 212 S N -0.888 114.784 115.700 -0.047 0.000 2.660 212 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 212 S C 1.380 175.971 174.600 -0.015 0.000 0.948 212 S CA -0.063 58.097 58.200 -0.067 0.000 0.948 212 S CB 0.303 63.521 63.200 0.030 0.000 0.779 212 S HN 0.453 nan 8.310 nan 0.000 0.487 213 E N 1.174 121.396 120.200 0.036 0.000 2.427 213 E HA -0.032 4.317 4.350 -0.000 0.000 0.196 213 E C 0.309 177.016 176.600 0.179 0.000 1.028 213 E CA 0.214 56.695 56.400 0.136 0.000 0.864 213 E CB -0.460 29.348 29.700 0.179 0.000 0.813 213 E HN 0.854 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.319 120.300 0.031 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 214 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758