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 1yau_1_U DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N -0.262 120.244 120.500 0.010 0.000 2.073 5 R HA -0.006 4.333 4.340 -0.001 0.000 0.229 5 R C 2.206 178.513 176.300 0.012 0.000 1.120 5 R CA 1.843 57.950 56.100 0.011 0.000 0.967 5 R CB -0.483 29.823 30.300 0.010 0.000 0.862 5 R HN 0.653 nan 8.270 nan 0.000 0.436 6 A N 1.212 124.039 122.820 0.011 0.000 1.972 6 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 6 A C 2.299 179.891 177.584 0.014 0.000 1.169 6 A CA 1.603 53.647 52.037 0.012 0.000 0.635 6 A CB -0.480 18.526 19.000 0.010 0.000 0.810 6 A HN 0.385 nan 8.150 nan 0.000 0.446 7 A N -0.480 122.348 122.820 0.014 0.000 1.968 7 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 7 A C 2.089 179.684 177.584 0.019 0.000 1.169 7 A CA 1.135 53.181 52.037 0.015 0.000 0.638 7 A CB -0.451 18.557 19.000 0.013 0.000 0.812 7 A HN 0.457 nan 8.150 nan 0.000 0.446 8 L N -0.563 120.671 121.223 0.019 0.000 2.056 8 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 8 L C 2.410 179.296 176.870 0.027 0.000 1.078 8 L CA 1.109 55.963 54.840 0.023 0.000 0.749 8 L CB -0.439 41.632 42.059 0.020 0.000 0.901 8 L HN 0.381 nan 8.230 nan 0.000 0.433 9 I N -0.806 119.778 120.570 0.025 0.000 2.163 9 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 9 I C 2.653 178.790 176.117 0.033 0.000 1.081 9 I CA 0.954 62.270 61.300 0.027 0.000 1.353 9 I CB -0.242 37.771 38.000 0.022 0.000 1.054 9 I HN 0.258 nan 8.210 nan 0.000 0.407 10 Q N 1.417 121.234 119.800 0.028 0.000 2.112 10 Q HA -0.230 4.110 4.340 -0.001 0.000 0.206 10 Q C 1.848 177.869 176.000 0.035 0.000 0.987 10 Q CA 1.926 57.747 55.803 0.029 0.000 0.858 10 Q CB -0.297 28.453 28.738 0.021 0.000 0.905 10 Q HN 0.390 nan 8.270 nan 0.000 0.420 11 N N -0.364 118.357 118.700 0.035 0.000 2.069 11 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 11 N C 1.603 177.152 175.510 0.065 0.000 1.031 11 N CA 1.297 54.372 53.050 0.041 0.000 0.852 11 N CB -0.460 38.050 38.487 0.037 0.000 1.018 11 N HN 0.252 nan 8.380 nan 0.000 0.423 12 L N 0.734 122.002 121.223 0.075 0.000 1.971 12 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 12 L C 2.337 179.293 176.870 0.144 0.000 1.072 12 L CA 1.551 56.458 54.840 0.111 0.000 0.758 12 L CB -0.309 41.793 42.059 0.071 0.000 0.889 12 L HN 0.255 nan 8.230 nan 0.000 0.433 13 R N -0.503 120.054 120.500 0.095 0.000 2.115 13 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 13 R C 1.751 178.098 176.300 0.079 0.000 1.111 13 R CA 1.219 57.374 56.100 0.093 0.000 0.976 13 R CB -0.305 30.032 30.300 0.063 0.000 0.870 13 R HN 0.417 nan 8.270 nan 0.000 0.445 14 D N 0.127 120.559 120.400 0.053 0.000 2.224 14 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 14 D C 1.917 178.213 176.300 -0.008 0.000 0.965 14 D CA 1.457 55.470 54.000 0.022 0.000 0.852 14 D CB 0.051 40.859 40.800 0.013 0.000 0.947 14 D HN 0.222 nan 8.370 nan 0.000 0.494 15 S N -0.867 114.835 115.700 0.003 0.000 2.425 15 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 15 S C 0.617 175.012 174.600 -0.340 0.000 1.024 15 S CA 0.164 58.288 58.200 -0.126 0.000 0.951 15 S CB -0.287 62.871 63.200 -0.070 0.000 0.796 15 S HN 0.137 nan 8.310 nan 0.000 0.498 16 Y N 3.428 123.732 120.300 0.007 0.000 2.712 16 Y HA 0.479 5.028 4.550 -0.001 0.000 0.328 16 Y C 0.783 176.693 175.900 0.017 0.000 0.995 16 Y CA -0.874 57.230 58.100 0.006 0.000 1.283 16 Y CB 0.578 39.042 38.460 0.006 0.000 1.092 16 Y HN 0.254 nan 8.280 nan 0.000 0.519 17 T N -2.949 111.650 114.554 0.074 0.000 2.910 17 T HA 0.184 4.533 4.350 -0.001 0.000 0.279 17 T C 1.147 175.904 174.700 0.094 0.000 0.989 17 T CA -0.716 61.429 62.100 0.075 0.000 0.968 17 T CB 1.477 70.363 68.868 0.030 0.000 1.135 17 T HN 0.471 nan 8.240 nan 0.000 0.562 18 E N 0.169 120.432 120.200 0.105 0.000 2.204 18 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 18 E C 1.889 178.539 176.600 0.083 0.000 0.990 18 E CA 1.393 57.873 56.400 0.134 0.000 0.821 18 E CB -0.656 29.124 29.700 0.134 0.000 0.750 18 E HN 0.784 nan 8.360 nan 0.000 0.477 19 T N 0.315 114.892 114.554 0.038 0.000 2.788 19 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 19 T C 2.017 176.722 174.700 0.009 0.000 1.044 19 T CA 1.324 63.450 62.100 0.042 0.000 1.139 19 T CB -0.120 68.753 68.868 0.008 0.000 0.867 19 T HN 0.127 nan 8.240 nan 0.000 0.454 20 S N 2.044 117.736 115.700 -0.014 0.000 2.353 20 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 20 S C 2.560 177.102 174.600 -0.097 0.000 1.035 20 S CA 1.598 59.766 58.200 -0.053 0.000 1.025 20 S CB -0.531 62.660 63.200 -0.015 0.000 0.902 20 S HN 0.755 nan 8.310 nan 0.000 0.440 21 S N 1.487 117.148 115.700 -0.065 0.000 2.371 21 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 21 S C 1.658 176.000 174.600 -0.431 0.000 1.029 21 S CA 0.684 58.749 58.200 -0.225 0.000 0.978 21 S CB -0.802 62.358 63.200 -0.068 0.000 0.833 21 S HN 0.386 nan 8.310 nan 0.000 0.466 22 F N 3.348 123.066 119.950 -0.385 0.000 2.161 22 F HA 0.078 4.604 4.527 -0.001 0.000 0.300 22 F C 2.514 178.104 175.800 -0.350 0.000 1.089 22 F CA 0.473 58.237 58.000 -0.393 0.000 1.282 22 F CB -1.001 37.851 39.000 -0.246 0.000 1.010 22 F HN 0.282 nan 8.300 nan 0.000 0.485 23 A N -0.398 122.207 122.820 -0.357 0.000 1.933 23 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 23 A C 2.366 179.662 177.584 -0.480 0.000 1.175 23 A CA 1.874 53.667 52.037 -0.408 0.000 0.628 23 A CB -1.338 17.523 19.000 -0.233 0.000 0.814 23 A HN 0.245 nan 8.150 nan 0.000 0.444 24 V N 0.609 120.206 119.914 -0.528 0.000 2.295 24 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 24 V C 2.453 177.989 176.094 -0.929 0.000 1.049 24 V CA 1.762 63.617 62.300 -0.742 0.000 1.024 24 V CB -0.642 30.672 31.823 -0.849 0.000 0.648 24 V HN 0.514 nan 8.190 nan 0.000 0.447 25 I N 0.066 120.134 120.570 -0.836 0.000 2.163 25 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 25 I C 2.535 178.409 176.117 -0.405 0.000 1.085 25 I CA 1.707 62.652 61.300 -0.593 0.000 1.347 25 I CB -1.264 36.431 38.000 -0.508 0.000 1.044 25 I HN 0.475 nan 8.210 nan 0.000 0.408 26 E N 0.280 120.125 120.200 -0.593 0.000 2.058 26 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 26 E C 2.071 178.519 176.600 -0.254 0.000 0.997 26 E CA 1.605 57.723 56.400 -0.469 0.000 0.801 26 E CB -0.075 29.242 29.700 -0.638 0.000 0.746 26 E HN 0.347 nan 8.360 nan 0.000 0.450 27 E N 0.265 120.311 120.200 -0.258 0.000 2.077 27 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 27 E C 1.585 178.231 176.600 0.076 0.000 0.989 27 E CA 1.270 57.605 56.400 -0.108 0.000 0.800 27 E CB -0.267 29.353 29.700 -0.135 0.000 0.746 27 E HN 0.304 nan 8.360 nan 0.000 0.452 28 W N 0.483 121.699 121.300 -0.140 0.000 2.388 28 W HA 0.146 4.806 4.660 -0.001 0.000 0.294 28 W C 2.365 178.833 176.519 -0.084 0.000 1.212 28 W CA 1.013 58.297 57.345 -0.103 0.000 1.271 28 W CB -1.244 28.156 29.460 -0.101 0.000 1.126 28 W HN 0.251 nan 8.180 nan 0.000 0.535 29 A N -0.267 122.628 122.820 0.125 0.000 2.015 29 A HA 0.163 4.483 4.320 -0.001 0.000 0.219 29 A C 2.027 179.629 177.584 0.030 0.000 1.163 29 A CA 2.228 54.301 52.037 0.060 0.000 0.646 29 A CB -0.620 18.390 19.000 0.017 0.000 0.806 29 A HN 0.105 nan 8.150 nan 0.000 0.448 30 A N -1.229 121.602 122.820 0.018 0.000 2.579 30 A HA 0.491 4.810 4.320 -0.001 0.000 0.220 30 A C 2.283 179.874 177.584 0.013 0.000 2.352 30 A CA 0.960 52.999 52.037 0.004 0.000 1.183 30 A CB -1.295 17.694 19.000 -0.018 0.000 1.311 30 A HN 0.647 nan 8.150 nan 0.000 0.534 31 G N -0.554 108.253 108.800 0.012 0.000 2.491 31 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 31 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 31 G C 1.498 176.409 174.900 0.019 0.000 1.180 31 G CA 2.076 47.184 45.100 0.013 0.000 0.774 31 G HN 0.474 nan 8.290 nan 0.000 0.562 32 T N 1.445 116.026 114.554 0.045 0.000 2.674 32 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 32 T C 2.455 177.134 174.700 -0.035 0.000 1.039 32 T CA 1.145 63.251 62.100 0.010 0.000 1.150 32 T CB -0.318 68.567 68.868 0.028 0.000 0.864 32 T HN 0.156 nan 8.240 nan 0.000 0.427 33 L N 0.752 121.959 121.223 -0.026 0.000 2.013 33 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 33 L C 2.965 179.823 176.870 -0.020 0.000 1.073 33 L CA 1.638 56.457 54.840 -0.034 0.000 0.753 33 L CB -0.592 41.457 42.059 -0.016 0.000 0.890 33 L HN 0.330 nan 8.230 nan 0.000 0.432 34 Q N -0.103 119.692 119.800 -0.008 0.000 2.061 34 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 34 Q C 2.131 178.129 176.000 -0.003 0.000 0.984 34 Q CA 2.051 57.851 55.803 -0.004 0.000 0.846 34 Q CB 0.013 28.750 28.738 -0.001 0.000 0.902 34 Q HN 0.340 nan 8.270 nan 0.000 0.421 35 E N 0.577 120.775 120.200 -0.003 0.000 2.085 35 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 35 E C 1.697 178.301 176.600 0.006 0.000 0.994 35 E CA 1.563 57.964 56.400 0.001 0.000 0.801 35 E CB -0.411 29.289 29.700 0.000 0.000 0.743 35 E HN 0.506 nan 8.360 nan 0.000 0.453 36 I N 0.639 121.206 120.570 -0.006 0.000 2.163 36 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 36 I C 2.621 178.744 176.117 0.009 0.000 1.085 36 I CA 1.915 63.218 61.300 0.005 0.000 1.347 36 I CB -0.371 37.611 38.000 -0.030 0.000 1.044 36 I HN 0.304 nan 8.210 nan 0.000 0.408 37 E N 1.004 121.202 120.200 -0.004 0.000 2.110 37 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 37 E C 2.253 178.853 176.600 -0.001 0.000 0.988 37 E CA 1.422 57.819 56.400 -0.005 0.000 0.804 37 E CB -0.302 29.393 29.700 -0.007 0.000 0.745 37 E HN 0.469 nan 8.360 nan 0.000 0.458 38 G N 1.258 110.060 108.800 0.004 0.000 2.418 38 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 38 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 38 G C 1.604 176.510 174.900 0.010 0.000 1.158 38 G CA 1.053 46.157 45.100 0.006 0.000 0.771 38 G HN 0.304 nan 8.290 nan 0.000 0.545 39 I N 1.516 122.099 120.570 0.021 0.000 2.264 39 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 39 I C 3.290 179.406 176.117 -0.002 0.000 1.111 39 I CA 0.962 62.281 61.300 0.031 0.000 1.382 39 I CB -0.268 37.784 38.000 0.086 0.000 1.060 39 I HN 0.245 nan 8.210 nan 0.000 0.418 40 A N 0.888 123.701 122.820 -0.012 0.000 1.883 40 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 40 A C 2.335 179.901 177.584 -0.031 0.000 1.186 40 A CA 1.558 53.573 52.037 -0.037 0.000 0.624 40 A CB -0.337 18.643 19.000 -0.033 0.000 0.822 40 A HN 0.229 nan 8.150 nan 0.000 0.444 41 K N -0.191 120.200 120.400 -0.016 0.000 2.097 41 K HA 0.026 4.345 4.320 -0.001 0.000 0.205 41 K C 2.289 178.887 176.600 -0.003 0.000 1.050 41 K CA 1.209 57.490 56.287 -0.010 0.000 0.938 41 K CB -0.798 31.699 32.500 -0.004 0.000 0.718 41 K HN 0.444 nan 8.250 nan 0.000 0.442 42 A N 1.763 124.582 122.820 -0.001 0.000 1.883 42 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 42 A C 2.455 180.041 177.584 0.003 0.000 1.186 42 A CA 2.226 54.266 52.037 0.004 0.000 0.624 42 A CB -0.657 18.347 19.000 0.007 0.000 0.822 42 A HN 0.305 nan 8.150 nan 0.000 0.444 43 A N -0.215 122.597 122.820 -0.012 0.000 1.877 43 A HA 0.168 4.488 4.320 -0.001 0.000 0.216 43 A C 2.532 180.122 177.584 0.009 0.000 1.186 43 A CA 2.146 54.173 52.037 -0.016 0.000 0.620 43 A CB -1.094 17.867 19.000 -0.064 0.000 0.822 43 A HN 1.101 nan 8.150 nan 0.000 0.443 44 A N 0.037 122.850 122.820 -0.013 0.000 1.883 44 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 44 A C 1.979 179.598 177.584 0.058 0.000 1.186 44 A CA 2.307 54.343 52.037 -0.002 0.000 0.624 44 A CB -0.570 18.412 19.000 -0.029 0.000 0.822 44 A HN 0.629 nan 8.150 nan 0.000 0.444 45 E N 0.453 120.676 120.200 0.037 0.000 2.058 45 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 45 E C 1.939 178.571 176.600 0.053 0.000 0.997 45 E CA 1.935 58.359 56.400 0.041 0.000 0.801 45 E CB -0.567 29.148 29.700 0.024 0.000 0.746 45 E HN 0.454 nan 8.360 nan 0.000 0.450 46 A N 0.479 123.330 122.820 0.052 0.000 1.972 46 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 46 A C 2.334 179.964 177.584 0.077 0.000 1.169 46 A CA 1.768 53.835 52.037 0.051 0.000 0.635 46 A CB -1.027 17.992 19.000 0.033 0.000 0.810 46 A HN 0.599 nan 8.150 nan 0.000 0.446 47 H N -0.271 118.800 119.070 0.001 0.000 2.395 47 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 47 H C 2.205 177.539 175.328 0.009 0.000 1.070 47 H CA 1.573 57.623 56.048 0.004 0.000 1.356 47 H CB -0.357 29.398 29.762 -0.011 0.000 1.401 47 H HN 0.400 nan 8.280 nan 0.000 0.524 48 G N 0.537 109.410 108.800 0.122 0.000 2.422 48 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 48 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 48 G C 1.918 176.822 174.900 0.007 0.000 1.146 48 G CA 0.944 46.082 45.100 0.063 0.000 0.769 48 G HN 0.337 nan 8.290 nan 0.000 0.547 49 V N 1.200 121.124 119.914 0.016 0.000 2.287 49 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 49 V C 2.794 178.897 176.094 0.015 0.000 1.053 49 V CA 1.765 64.076 62.300 0.018 0.000 1.027 49 V CB -0.420 31.421 31.823 0.029 0.000 0.646 49 V HN 0.398 nan 8.190 nan 0.000 0.447 50 I N -0.493 120.071 120.570 -0.009 0.000 2.226 50 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 50 I C 2.735 178.809 176.117 -0.072 0.000 1.100 50 I CA 1.610 62.911 61.300 0.001 0.000 1.374 50 I CB -0.497 37.478 38.000 -0.043 0.000 1.057 50 I HN 0.182 nan 8.210 nan 0.000 0.413 51 R N 1.125 121.523 120.500 -0.170 0.000 2.127 51 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 51 R C 1.123 177.390 176.300 -0.055 0.000 1.134 51 R CA 1.389 57.400 56.100 -0.149 0.000 0.975 51 R CB -0.202 30.002 30.300 -0.161 0.000 0.865 51 R HN 0.329 nan 8.270 nan 0.000 0.447 52 N N 0.458 119.145 118.700 -0.022 0.000 2.413 52 N HA 0.040 4.779 4.740 -0.001 0.000 0.207 52 N C -0.970 174.561 175.510 0.034 0.000 1.206 52 N CA 0.300 53.354 53.050 0.007 0.000 0.832 52 N CB 0.660 39.155 38.487 0.013 0.000 1.037 52 N HN 0.023 nan 8.380 nan 0.000 0.467 53 S N -0.870 114.864 115.700 0.057 0.000 2.513 53 S HA 0.438 4.907 4.470 -0.001 0.000 0.299 53 S C -0.207 174.485 174.600 0.153 0.000 1.087 53 S CA -0.668 57.614 58.200 0.136 0.000 1.012 53 S CB 2.233 65.607 63.200 0.289 0.000 1.044 53 S HN -0.005 nan 8.310 nan 0.000 0.485 54 T N 3.270 117.918 114.554 0.158 0.000 2.743 54 T HA 0.423 4.772 4.350 -0.001 0.000 0.292 54 T C -0.980 173.869 174.700 0.249 0.000 0.972 54 T CA -0.239 61.956 62.100 0.157 0.000 0.967 54 T CB 0.049 68.965 68.868 0.079 0.000 0.926 54 T HN 0.378 nan 8.240 nan 0.000 0.459 55 Y N 1.655 121.953 120.300 -0.004 0.000 2.307 55 Y HA 0.644 5.193 4.550 -0.002 0.000 0.324 55 Y C 0.947 176.846 175.900 -0.002 0.000 1.238 55 Y CA -0.491 57.608 58.100 -0.002 0.000 1.280 55 Y CB 1.268 39.728 38.460 0.000 0.000 1.248 55 Y HN 0.838 nan 8.280 nan 0.000 0.508 56 G N 1.240 110.074 108.800 0.056 0.000 3.022 56 G HA2 0.285 4.244 3.960 -0.001 0.000 0.284 56 G HA3 0.285 4.244 3.960 -0.001 0.000 0.284 56 G C 0.304 175.210 174.900 0.010 0.000 1.375 56 G CA -0.880 44.240 45.100 0.034 0.000 0.902 56 G HN 0.565 nan 8.290 nan 0.000 0.538 57 R N -0.814 119.689 120.500 0.005 0.000 2.170 57 R HA -0.116 4.223 4.340 -0.001 0.000 0.242 57 R C 2.602 178.885 176.300 -0.029 0.000 1.145 57 R CA 1.942 58.040 56.100 -0.004 0.000 0.984 57 R CB -0.404 29.894 30.300 -0.003 0.000 0.869 57 R HN 0.505 nan 8.270 nan 0.000 0.455 58 A N 0.409 123.200 122.820 -0.048 0.000 1.940 58 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 58 A C 1.936 179.459 177.584 -0.102 0.000 1.176 58 A CA 1.443 53.439 52.037 -0.068 0.000 0.631 58 A CB -0.322 18.634 19.000 -0.072 0.000 0.814 58 A HN 0.343 nan 8.150 nan 0.000 0.446 59 Q N -0.641 119.062 119.800 -0.161 0.000 2.364 59 Q HA 0.158 4.497 4.340 -0.001 0.000 0.207 59 Q C 1.991 177.932 176.000 -0.098 0.000 0.970 59 Q CA 1.219 56.874 55.803 -0.246 0.000 0.888 59 Q CB -0.496 27.856 28.738 -0.644 0.000 0.951 59 Q HN 0.673 nan 8.270 nan 0.000 0.469 60 A N -0.128 122.667 122.820 -0.043 0.000 2.123 60 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 60 A C 1.569 179.135 177.584 -0.030 0.000 1.152 60 A CA 0.633 52.660 52.037 -0.017 0.000 0.728 60 A CB 0.026 19.025 19.000 -0.001 0.000 0.814 60 A HN 0.276 nan 8.150 nan 0.000 0.464 61 E N -0.648 119.530 120.200 -0.038 0.000 2.385 61 E HA 0.058 4.407 4.350 -0.001 0.000 0.194 61 E C 0.669 177.250 176.600 -0.032 0.000 1.013 61 E CA 0.386 56.767 56.400 -0.032 0.000 0.866 61 E CB 0.279 29.960 29.700 -0.032 0.000 0.832 61 E HN 0.332 nan 8.360 nan 0.000 0.500 62 K N 0.697 121.074 120.400 -0.037 0.000 2.422 62 K HA 0.309 4.628 4.320 -0.001 0.000 0.251 62 K C -1.289 175.300 176.600 -0.019 0.000 0.933 62 K CA -0.503 55.767 56.287 -0.028 0.000 0.798 62 K CB 1.977 34.459 32.500 -0.030 0.000 1.238 62 K HN -0.140 nan 8.250 nan 0.000 0.428 63 S N 3.881 119.580 115.700 -0.001 0.000 2.489 63 S HA 0.300 4.770 4.470 -0.001 0.000 0.277 63 S C -2.497 172.142 174.600 0.065 0.000 1.230 63 S CA -1.302 56.919 58.200 0.035 0.000 1.053 63 S CB 0.863 64.084 63.200 0.035 0.000 0.955 63 S HN 0.420 nan 8.310 nan 0.000 0.488 64 P HA 0.194 nan 4.420 nan 0.000 0.269 64 P C 0.310 177.649 177.300 0.064 0.000 1.263 64 P CA -0.114 63.030 63.100 0.073 0.000 0.813 64 P CB 0.231 31.990 31.700 0.099 0.000 0.868 65 E N 2.013 122.235 120.200 0.038 0.000 2.147 65 E HA -0.304 4.045 4.350 -0.001 0.000 0.199 65 E C 1.713 178.325 176.600 0.019 0.000 1.005 65 E CA 1.319 57.736 56.400 0.029 0.000 0.810 65 E CB -0.015 29.696 29.700 0.018 0.000 0.736 65 E HN 0.587 nan 8.360 nan 0.000 0.460 66 Q N 0.429 120.238 119.800 0.015 0.000 2.119 66 Q HA -0.170 4.169 4.340 -0.001 0.000 0.201 66 Q C 2.130 178.124 176.000 -0.011 0.000 0.972 66 Q CA 0.975 56.782 55.803 0.007 0.000 0.847 66 Q CB 0.090 28.835 28.738 0.011 0.000 0.903 66 Q HN 0.328 nan 8.270 nan 0.000 0.433 67 L N 0.217 121.422 121.223 -0.029 0.000 2.044 67 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 67 L C 2.508 179.292 176.870 -0.142 0.000 1.075 67 L CA 0.699 55.470 54.840 -0.114 0.000 0.747 67 L CB -0.687 41.252 42.059 -0.199 0.000 0.903 67 L HN 0.296 nan 8.230 nan 0.000 0.435 68 L N 0.288 121.472 121.223 -0.066 0.000 2.081 68 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 68 L C 2.624 179.492 176.870 -0.003 0.000 1.080 68 L CA 1.615 56.447 54.840 -0.013 0.000 0.754 68 L CB -1.163 40.926 42.059 0.051 0.000 0.893 68 L HN 0.358 nan 8.230 nan 0.000 0.433 69 G N -0.886 107.914 108.800 0.000 0.000 2.408 69 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.215 69 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.215 69 G C 1.602 176.511 174.900 0.016 0.000 1.156 69 G CA 0.525 45.633 45.100 0.013 0.000 0.793 69 G HN 0.158 nan 8.290 nan 0.000 0.535 70 V N 1.106 121.020 119.914 -0.001 0.000 2.287 70 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 70 V C 2.907 179.022 176.094 0.035 0.000 1.053 70 V CA 1.550 63.855 62.300 0.007 0.000 1.027 70 V CB -0.452 31.360 31.823 -0.018 0.000 0.646 70 V HN 0.331 nan 8.190 nan 0.000 0.447 71 L N -0.472 120.755 121.223 0.008 0.000 2.093 71 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 71 L C 2.606 179.545 176.870 0.116 0.000 1.085 71 L CA 1.543 56.421 54.840 0.064 0.000 0.755 71 L CB -0.544 41.512 42.059 -0.005 0.000 0.904 71 L HN 0.353 nan 8.230 nan 0.000 0.435 72 Q N 0.482 120.325 119.800 0.072 0.000 2.079 72 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 72 Q C 2.266 178.310 176.000 0.073 0.000 0.974 72 Q CA 1.584 57.428 55.803 0.069 0.000 0.840 72 Q CB -0.072 28.695 28.738 0.049 0.000 0.898 72 Q HN 0.232 nan 8.270 nan 0.000 0.430 73 R N -1.172 119.373 120.500 0.075 0.000 2.103 73 R HA -0.205 4.135 4.340 -0.001 0.000 0.242 73 R C 2.143 178.503 176.300 0.101 0.000 1.142 73 R CA 1.667 57.812 56.100 0.075 0.000 0.960 73 R CB -0.497 29.844 30.300 0.069 0.000 0.858 73 R HN 0.378 nan 8.270 nan 0.000 0.439 74 Y N 1.308 121.608 120.300 0.001 0.000 2.200 74 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 74 Y C 2.474 178.372 175.900 -0.003 0.000 1.137 74 Y CA 1.614 59.711 58.100 -0.005 0.000 1.163 74 Y CB -0.227 38.230 38.460 -0.006 0.000 0.988 74 Y HN 0.065 nan 8.280 nan 0.000 0.518 75 Q N -0.085 119.703 119.800 -0.020 0.000 2.084 75 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 75 Q C 1.575 177.531 176.000 -0.074 0.000 0.978 75 Q CA 1.950 57.696 55.803 -0.095 0.000 0.844 75 Q CB -0.110 28.632 28.738 0.007 0.000 0.898 75 Q HN 0.467 nan 8.270 nan 0.000 0.426 76 D N 0.539 120.935 120.400 -0.006 0.000 2.097 76 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 76 D C 1.948 178.245 176.300 -0.004 0.000 0.989 76 D CA 1.034 55.059 54.000 0.041 0.000 0.827 76 D CB -0.282 40.543 40.800 0.041 0.000 0.966 76 D HN 0.282 nan 8.370 nan 0.000 0.456 77 L N 0.344 121.526 121.223 -0.067 0.000 2.017 77 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 77 L C 2.304 179.086 176.870 -0.147 0.000 1.073 77 L CA 1.539 56.321 54.840 -0.097 0.000 0.745 77 L CB -0.369 41.635 42.059 -0.092 0.000 0.894 77 L HN 0.020 nan 8.230 nan 0.000 0.432 78 C N -0.187 118.945 119.300 -0.281 0.000 2.401 78 C HA -0.257 4.202 4.460 -0.001 0.000 0.276 78 C C 2.683 177.648 174.990 -0.042 0.000 1.233 78 C CA 1.359 60.222 59.018 -0.258 0.000 1.753 78 C CB -1.652 25.819 27.740 -0.448 0.000 2.029 78 C HN 0.724 nan 8.230 nan 0.000 0.478 79 H N 0.880 119.875 119.070 -0.125 0.000 2.321 79 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 79 H C 1.963 177.323 175.328 0.054 0.000 1.087 79 H CA 1.710 57.731 56.048 -0.044 0.000 1.319 79 H CB -0.096 29.639 29.762 -0.044 0.000 1.379 79 H HN 0.436 nan 8.280 nan 0.000 0.501 80 N N 0.498 119.150 118.700 -0.078 0.000 2.084 80 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 80 N C 2.190 177.743 175.510 0.072 0.000 1.030 80 N CA 1.188 54.185 53.050 -0.088 0.000 0.849 80 N CB -0.541 37.903 38.487 -0.071 0.000 1.012 80 N HN 0.190 nan 8.380 nan 0.000 0.423 81 V N 0.857 120.812 119.914 0.069 0.000 2.332 81 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 81 V C 2.040 178.253 176.094 0.198 0.000 1.055 81 V CA 1.425 63.785 62.300 0.101 0.000 1.038 81 V CB -0.728 30.994 31.823 -0.168 0.000 0.651 81 V HN 0.282 nan 8.190 nan 0.000 0.450 82 Y N 0.341 120.667 120.300 0.044 0.000 2.114 82 Y HA -0.312 4.238 4.550 -0.001 0.000 0.284 82 Y C 2.666 178.628 175.900 0.102 0.000 1.143 82 Y CA 2.244 60.387 58.100 0.071 0.000 1.135 82 Y CB -0.529 37.964 38.460 0.055 0.000 0.980 82 Y HN 0.249 nan 8.280 nan 0.000 0.499 83 C N 0.537 120.015 119.300 0.298 0.000 2.413 83 C HA -0.231 4.228 4.460 -0.001 0.000 0.276 83 C C 2.586 177.615 174.990 0.065 0.000 1.248 83 C CA 1.472 60.591 59.018 0.169 0.000 1.742 83 C CB -1.290 26.521 27.740 0.118 0.000 2.017 83 C HN 0.640 nan 8.230 nan 0.000 0.481 84 Q N 0.910 120.767 119.800 0.094 0.000 2.061 84 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 84 Q C 2.548 178.558 176.000 0.016 0.000 0.984 84 Q CA 1.859 57.691 55.803 0.048 0.000 0.846 84 Q CB -0.402 28.431 28.738 0.157 0.000 0.902 84 Q HN 0.745 nan 8.270 nan 0.000 0.421 85 A N 1.302 124.232 122.820 0.182 0.000 1.917 85 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 85 A C 1.943 179.500 177.584 -0.046 0.000 1.182 85 A CA 1.508 53.622 52.037 0.128 0.000 0.633 85 A CB -0.413 18.648 19.000 0.103 0.000 0.819 85 A HN 0.225 nan 8.150 nan 0.000 0.448 86 E N -0.477 119.647 120.200 -0.126 0.000 2.153 86 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 86 E C 2.103 178.656 176.600 -0.078 0.000 0.988 86 E CA 1.531 57.851 56.400 -0.133 0.000 0.811 86 E CB -0.672 28.942 29.700 -0.143 0.000 0.746 86 E HN 0.635 nan 8.360 nan 0.000 0.466 87 T N 1.542 116.071 114.554 -0.042 0.000 2.674 87 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 87 T C 2.129 176.819 174.700 -0.017 0.000 1.039 87 T CA 0.989 63.094 62.100 0.008 0.000 1.150 87 T CB -0.219 68.656 68.868 0.011 0.000 0.864 87 T HN 0.125 nan 8.240 nan 0.000 0.427 88 I N 0.783 121.307 120.570 -0.077 0.000 2.264 88 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 88 I C 2.782 178.908 176.117 0.014 0.000 1.111 88 I CA 1.357 62.630 61.300 -0.046 0.000 1.382 88 I CB -0.404 37.533 38.000 -0.106 0.000 1.060 88 I HN 0.142 nan 8.210 nan 0.000 0.418 89 R N 0.151 120.642 120.500 -0.014 0.000 2.075 89 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 89 R C 2.356 178.633 176.300 -0.038 0.000 1.126 89 R CA 1.894 57.987 56.100 -0.012 0.000 0.963 89 R CB -0.785 29.496 30.300 -0.031 0.000 0.858 89 R HN 0.351 nan 8.270 nan 0.000 0.435 90 T N 1.111 115.606 114.554 -0.097 0.000 2.684 90 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 90 T C 2.046 176.691 174.700 -0.092 0.000 1.036 90 T CA 1.380 63.367 62.100 -0.189 0.000 1.148 90 T CB -0.216 68.360 68.868 -0.486 0.000 0.863 90 T HN -0.005 nan 8.240 nan 0.000 0.436 91 V N 1.213 121.132 119.914 0.008 0.000 2.392 91 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 91 V C 2.316 178.454 176.094 0.073 0.000 1.059 91 V CA 1.490 63.846 62.300 0.093 0.000 1.051 91 V CB -0.583 31.329 31.823 0.147 0.000 0.658 91 V HN 0.495 nan 8.190 nan 0.000 0.455 92 I N 0.177 120.782 120.570 0.059 0.000 2.193 92 I HA -0.132 4.037 4.170 -0.001 0.000 0.240 92 I C 2.622 178.744 176.117 0.007 0.000 1.084 92 I CA 1.388 62.712 61.300 0.040 0.000 1.365 92 I CB -0.595 37.433 38.000 0.047 0.000 1.064 92 I HN 0.254 nan 8.210 nan 0.000 0.410 93 A N 1.416 124.236 122.820 -0.000 0.000 1.969 93 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 93 A C 2.246 179.827 177.584 -0.007 0.000 1.169 93 A CA 1.284 53.319 52.037 -0.004 0.000 0.635 93 A CB -0.894 18.103 19.000 -0.004 0.000 0.810 93 A HN 0.618 nan 8.150 nan 0.000 0.445 94 I N -4.061 116.502 120.570 -0.012 0.000 3.334 94 I HA 0.035 4.204 4.170 -0.001 0.000 0.282 94 I C 1.335 177.459 176.117 0.012 0.000 1.313 94 I CA 0.883 62.183 61.300 -0.000 0.000 1.396 94 I CB -0.117 37.883 38.000 0.000 0.000 1.054 94 I HN 0.107 nan 8.210 nan 0.000 0.495 95 R N 0.753 121.257 120.500 0.007 0.000 2.543 95 R HA 0.466 4.805 4.340 -0.001 0.000 0.323 95 R C 0.072 176.359 176.300 -0.022 0.000 1.002 95 R CA -0.369 55.732 56.100 0.001 0.000 1.106 95 R CB 0.590 30.896 30.300 0.010 0.000 1.280 95 R HN 0.296 nan 8.270 nan 0.000 0.549 96 I N 4.361 124.916 120.570 -0.026 0.000 2.587 96 I HA 0.043 4.212 4.170 -0.001 0.000 0.284 96 I C -1.596 174.510 176.117 -0.017 0.000 1.134 96 I CA -1.384 59.888 61.300 -0.046 0.000 1.410 96 I CB 0.366 38.349 38.000 -0.028 0.000 1.392 96 I HN -0.101 nan 8.210 nan 0.000 0.545 97 P HA 0.111 nan 4.420 nan 0.000 0.282 97 P C -0.465 176.842 177.300 0.012 0.000 1.287 97 P CA -0.697 62.395 63.100 -0.012 0.000 0.792 97 P CB 0.453 32.135 31.700 -0.030 0.000 1.163 98 E N 0.243 120.455 120.200 0.020 0.000 2.765 98 E HA -0.175 4.174 4.350 -0.001 0.000 0.256 98 E C 0.211 176.849 176.600 0.063 0.000 0.935 98 E CA 0.207 56.635 56.400 0.047 0.000 0.954 98 E CB -0.012 29.707 29.700 0.031 0.000 0.908 98 E HN 0.359 nan 8.360 nan 0.000 0.500 99 H N 5.166 124.244 119.070 0.013 0.000 3.091 99 H HA 0.071 4.626 4.556 -0.001 0.000 0.289 99 H C -0.649 174.687 175.328 0.013 0.000 0.995 99 H CA 0.892 56.952 56.048 0.020 0.000 1.461 99 H CB 0.238 30.014 29.762 0.023 0.000 1.510 99 H HN 0.423 nan 8.280 nan 0.000 0.546 100 K N 3.211 123.496 120.400 -0.191 0.000 2.466 100 K HA 0.184 4.503 4.320 -0.001 0.000 0.260 100 K C 0.274 176.777 176.600 -0.161 0.000 1.011 100 K CA -0.891 55.350 56.287 -0.077 0.000 0.871 100 K CB 1.465 33.938 32.500 -0.045 0.000 1.404 100 K HN 0.453 nan 8.250 nan 0.000 0.450 101 E N 1.613 121.785 120.200 -0.045 0.000 2.419 101 E HA 0.025 4.374 4.350 -0.001 0.000 0.190 101 E C -0.400 176.178 176.600 -0.036 0.000 1.040 101 E CA 0.270 56.648 56.400 -0.036 0.000 0.900 101 E CB 0.287 29.995 29.700 0.012 0.000 1.054 101 E HN 0.617 nan 8.360 nan 0.000 0.462 102 E N -0.720 119.453 120.200 -0.045 0.000 2.460 102 E HA 0.256 4.606 4.350 -0.001 0.000 0.277 102 E C -0.844 175.729 176.600 -0.045 0.000 1.010 102 E CA -0.698 55.680 56.400 -0.036 0.000 0.838 102 E CB 0.796 30.481 29.700 -0.024 0.000 1.448 102 E HN -0.218 nan 8.360 nan 0.000 0.462 103 D N -0.095 120.281 120.400 -0.040 0.000 2.701 103 D HA -0.156 4.484 4.640 -0.001 0.000 0.235 103 D C -0.577 175.691 176.300 -0.053 0.000 1.155 103 D CA 0.757 54.730 54.000 -0.044 0.000 0.649 103 D CB -1.335 39.439 40.800 -0.042 0.000 1.050 103 D HN 0.490 nan 8.370 nan 0.000 0.425 104 N N -0.199 118.471 118.700 -0.051 0.000 2.273 104 N HA 0.180 4.919 4.740 -0.001 0.000 0.231 104 N C 1.678 177.162 175.510 -0.044 0.000 1.134 104 N CA -0.186 52.832 53.050 -0.054 0.000 0.856 104 N CB 0.177 38.631 38.487 -0.054 0.000 1.068 104 N HN 0.412 nan 8.380 nan 0.000 0.510 105 L N -0.668 120.527 121.223 -0.046 0.000 2.072 105 L HA 0.039 4.379 4.340 -0.001 0.000 0.205 105 L C 2.340 179.177 176.870 -0.055 0.000 1.079 105 L CA 1.326 56.140 54.840 -0.044 0.000 0.752 105 L CB -0.487 41.545 42.059 -0.044 0.000 0.906 105 L HN 0.181 nan 8.230 nan 0.000 0.436 106 G N -0.402 108.355 108.800 -0.071 0.000 2.403 106 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 106 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 106 G C 1.599 176.438 174.900 -0.101 0.000 1.154 106 G CA 0.650 45.697 45.100 -0.088 0.000 0.784 106 G HN 0.152 nan 8.290 nan 0.000 0.538 107 V N 1.757 121.608 119.914 -0.105 0.000 2.324 107 V HA -0.221 3.898 4.120 -0.001 0.000 0.250 107 V C 3.312 179.321 176.094 -0.141 0.000 1.060 107 V CA 2.112 64.319 62.300 -0.155 0.000 1.042 107 V CB -0.957 30.796 31.823 -0.117 0.000 0.650 107 V HN 0.470 nan 8.190 nan 0.000 0.450 108 A N -0.127 122.669 122.820 -0.040 0.000 1.898 108 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 108 A C 2.398 179.985 177.584 0.006 0.000 1.181 108 A CA 1.971 54.022 52.037 0.023 0.000 0.620 108 A CB -0.705 18.307 19.000 0.020 0.000 0.819 108 A HN 0.341 nan 8.150 nan 0.000 0.442 109 V N 0.256 120.151 119.914 -0.033 0.000 2.250 109 V HA -0.419 3.700 4.120 -0.001 0.000 0.250 109 V C 2.660 178.731 176.094 -0.039 0.000 1.060 109 V CA 2.507 64.786 62.300 -0.036 0.000 1.030 109 V CB -1.259 30.525 31.823 -0.065 0.000 0.643 109 V HN 0.670 nan 8.190 nan 0.000 0.445 110 Q N -1.014 118.728 119.800 -0.096 0.000 2.077 110 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 110 Q C 2.332 178.288 176.000 -0.072 0.000 0.989 110 Q CA 1.997 57.728 55.803 -0.120 0.000 0.853 110 Q CB -0.365 28.240 28.738 -0.223 0.000 0.907 110 Q HN 0.719 nan 8.270 nan 0.000 0.418 111 H N -0.144 118.930 119.070 0.008 0.000 2.389 111 H HA -0.002 4.553 4.556 -0.001 0.000 0.299 111 H C 2.098 177.438 175.328 0.020 0.000 1.081 111 H CA 1.330 57.386 56.048 0.014 0.000 1.345 111 H CB -0.344 29.423 29.762 0.008 0.000 1.393 111 H HN 0.342 nan 8.280 nan 0.000 0.520 112 A N 0.610 123.504 122.820 0.124 0.000 1.908 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 112 A C 2.790 180.421 177.584 0.078 0.000 1.181 112 A CA 1.817 53.904 52.037 0.082 0.000 0.627 112 A CB -0.765 18.267 19.000 0.055 0.000 0.818 112 A HN 0.234 nan 8.150 nan 0.000 0.445 113 V N -0.246 119.711 119.914 0.072 0.000 2.591 113 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 113 V C 2.454 178.606 176.094 0.097 0.000 1.053 113 V CA 1.475 63.827 62.300 0.087 0.000 1.068 113 V CB -0.649 31.225 31.823 0.085 0.000 0.689 113 V HN 0.537 nan 8.190 nan 0.000 0.462 114 L N 0.045 121.324 121.223 0.093 0.000 2.131 114 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 114 L C 2.554 179.476 176.870 0.087 0.000 1.092 114 L CA 1.698 56.595 54.840 0.094 0.000 0.759 114 L CB -0.525 41.602 42.059 0.114 0.000 0.903 114 L HN 0.303 nan 8.230 nan 0.000 0.435 115 K N 0.808 121.261 120.400 0.089 0.000 2.057 115 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 115 K C 2.187 178.825 176.600 0.064 0.000 1.050 115 K CA 1.322 57.651 56.287 0.070 0.000 0.935 115 K CB -0.074 32.465 32.500 0.065 0.000 0.715 115 K HN 0.210 nan 8.250 nan 0.000 0.439 116 I N 1.016 121.628 120.570 0.071 0.000 2.286 116 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 116 I C 1.840 177.998 176.117 0.069 0.000 1.115 116 I CA 1.197 62.539 61.300 0.069 0.000 1.392 116 I CB 0.078 38.125 38.000 0.078 0.000 1.065 116 I HN 0.214 nan 8.210 nan 0.000 0.418 117 I N 0.504 121.123 120.570 0.082 0.000 2.353 117 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 117 I C 1.889 178.032 176.117 0.044 0.000 1.119 117 I CA 0.995 62.342 61.300 0.079 0.000 1.417 117 I CB -0.525 37.532 38.000 0.095 0.000 1.078 117 I HN 0.201 nan 8.210 nan 0.000 0.421 118 D N 0.673 121.100 120.400 0.044 0.000 2.144 118 D HA -0.230 4.410 4.640 -0.001 0.000 0.199 118 D C 1.997 178.324 176.300 0.045 0.000 0.984 118 D CA 1.135 55.158 54.000 0.040 0.000 0.834 118 D CB -0.235 40.592 40.800 0.045 0.000 0.955 118 D HN 0.429 nan 8.370 nan 0.000 0.465 119 E N 0.184 120.411 120.200 0.045 0.000 2.106 119 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 119 E C 2.169 178.789 176.600 0.034 0.000 0.984 119 E CA 0.312 56.740 56.400 0.046 0.000 0.806 119 E CB 0.001 29.730 29.700 0.048 0.000 0.750 119 E HN 0.144 nan 8.360 nan 0.000 0.458 120 L N 1.267 122.498 121.223 0.014 0.000 2.017 120 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 120 L C 1.890 178.762 176.870 0.003 0.000 1.073 120 L CA 1.882 56.708 54.840 -0.024 0.000 0.745 120 L CB -0.267 41.763 42.059 -0.047 0.000 0.894 120 L HN 0.057 nan 8.230 nan 0.000 0.432 121 E N -0.459 119.758 120.200 0.029 0.000 2.046 121 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 121 E C 2.079 178.765 176.600 0.143 0.000 0.982 121 E CA 1.194 57.645 56.400 0.086 0.000 0.800 121 E CB 0.007 29.704 29.700 -0.004 0.000 0.756 121 E HN 0.425 nan 8.360 nan 0.000 0.449 122 I N 1.110 121.742 120.570 0.102 0.000 2.364 122 I HA -0.114 4.055 4.170 -0.001 0.000 0.241 122 I C 2.092 178.259 176.117 0.084 0.000 1.082 122 I CA 1.271 62.634 61.300 0.105 0.000 1.401 122 I CB -0.794 37.258 38.000 0.086 0.000 1.126 122 I HN -0.026 nan 8.210 nan 0.000 0.429 123 K N 0.052 120.495 120.400 0.072 0.000 2.076 123 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 123 K C 2.030 178.680 176.600 0.082 0.000 1.051 123 K CA 1.510 57.842 56.287 0.074 0.000 0.949 123 K CB -0.100 32.446 32.500 0.077 0.000 0.726 123 K HN 0.258 nan 8.250 nan 0.000 0.443 124 T N 1.693 116.285 114.554 0.064 0.000 2.809 124 T HA 0.041 4.391 4.350 -0.001 0.000 0.260 124 T C 1.700 176.427 174.700 0.045 0.000 1.039 124 T CA 0.742 62.874 62.100 0.054 0.000 1.141 124 T CB 0.044 68.878 68.868 -0.057 0.000 0.869 124 T HN 0.063 nan 8.240 nan 0.000 0.437 125 L N 0.847 122.083 121.223 0.022 0.000 2.591 125 L HA 0.267 4.606 4.340 -0.001 0.000 0.228 125 L C 1.625 178.471 176.870 -0.040 0.000 1.133 125 L CA -0.060 54.771 54.840 -0.015 0.000 0.880 125 L CB -0.684 41.382 42.059 0.011 0.000 1.033 125 L HN 0.441 nan 8.230 nan 0.000 0.450 126 G N 1.119 109.926 108.800 0.013 0.000 2.421 126 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.300 126 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.300 126 G C 1.061 175.931 174.900 -0.050 0.000 0.974 126 G CA 0.721 45.828 45.100 0.012 0.000 1.062 126 G HN 0.558 nan 8.290 nan 0.000 0.514 127 S N -1.089 114.599 115.700 -0.019 0.000 2.436 127 S HA 0.319 4.788 4.470 -0.001 0.000 0.228 127 S C 1.685 176.376 174.600 0.150 0.000 1.014 127 S CA 0.869 59.034 58.200 -0.058 0.000 0.950 127 S CB 0.228 63.389 63.200 -0.065 0.000 0.784 127 S HN 1.535 nan 8.310 nan 0.000 0.504 128 G N 1.643 110.536 108.800 0.155 0.000 2.606 128 G HA2 0.350 4.309 3.960 -0.001 0.000 0.252 128 G HA3 0.350 4.309 3.960 -0.001 0.000 0.252 128 G C 0.547 175.549 174.900 0.169 0.000 1.206 128 G CA -0.126 45.064 45.100 0.150 0.000 0.861 128 G HN 0.571 nan 8.290 nan 0.000 0.561 129 E N -0.544 119.715 120.200 0.097 0.000 2.299 129 E HA 0.087 4.436 4.350 -0.001 0.000 0.193 129 E C 0.308 176.938 176.600 0.050 0.000 0.998 129 E CA 0.603 57.031 56.400 0.048 0.000 0.851 129 E CB 0.225 29.920 29.700 -0.008 0.000 0.795 129 E HN 0.291 nan 8.360 nan 0.000 0.492 130 K N 0.792 121.226 120.400 0.058 0.000 2.513 130 K HA 0.334 4.653 4.320 -0.001 0.000 0.251 130 K C -1.216 175.419 176.600 0.058 0.000 0.939 130 K CA -0.488 55.830 56.287 0.052 0.000 0.793 130 K CB 2.417 34.938 32.500 0.035 0.000 1.241 130 K HN -0.135 nan 8.250 nan 0.000 0.431 131 S N 0.957 116.692 115.700 0.057 0.000 2.572 131 S HA 0.187 4.656 4.470 -0.001 0.000 0.279 131 S C 0.605 175.229 174.600 0.041 0.000 1.341 131 S CA -0.273 57.959 58.200 0.052 0.000 1.043 131 S CB 0.774 64.003 63.200 0.049 0.000 0.887 131 S HN 0.726 nan 8.310 nan 0.000 0.516 132 G N 1.249 110.073 108.800 0.040 0.000 2.647 132 G HA2 0.150 4.109 3.960 -0.001 0.000 0.271 132 G HA3 0.150 4.109 3.960 -0.001 0.000 0.271 132 G C 1.111 176.026 174.900 0.026 0.000 1.300 132 G CA 0.026 45.145 45.100 0.032 0.000 0.997 132 G HN 0.822 nan 8.290 nan 0.000 0.533 133 S N -1.618 114.094 115.700 0.021 0.000 2.515 133 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 133 S C 2.063 176.672 174.600 0.015 0.000 0.987 133 S CA 0.923 59.133 58.200 0.017 0.000 0.936 133 S CB -0.002 63.206 63.200 0.014 0.000 0.766 133 S HN 0.896 nan 8.310 nan 0.000 0.528 134 G N 0.813 109.624 108.800 0.018 0.000 2.848 134 G HA2 0.443 4.402 3.960 -0.001 0.000 0.208 134 G HA3 0.443 4.402 3.960 -0.001 0.000 0.208 134 G C 0.967 175.876 174.900 0.016 0.000 1.152 134 G CA 0.077 45.186 45.100 0.016 0.000 0.789 134 G HN 1.063 nan 8.290 nan 0.000 0.531 135 G N -0.373 108.438 108.800 0.018 0.000 2.552 135 G HA2 0.248 4.207 3.960 -0.001 0.000 0.265 135 G HA3 0.248 4.207 3.960 -0.001 0.000 0.265 135 G C 0.149 175.064 174.900 0.025 0.000 1.234 135 G CA 0.042 45.153 45.100 0.019 0.000 0.944 135 G HN 1.489 nan 8.290 nan 0.000 0.568 136 A N 0.560 123.393 122.820 0.022 0.000 2.310 136 A HA 0.789 5.108 4.320 -0.001 0.000 0.304 136 A C -0.544 177.046 177.584 0.010 0.000 1.231 136 A CA -0.091 51.962 52.037 0.026 0.000 0.799 136 A CB 1.592 20.613 19.000 0.035 0.000 1.162 136 A HN 0.801 nan 8.150 nan 0.000 0.486 137 P HA 0.011 nan 4.420 nan 0.000 0.236 137 P C 0.608 177.886 177.300 -0.037 0.000 1.177 137 P CA 0.745 63.832 63.100 -0.022 0.000 0.773 137 P CB 0.160 31.851 31.700 -0.015 0.000 0.878 138 T N 1.384 115.949 114.554 0.018 0.000 2.817 138 T HA 0.256 4.605 4.350 -0.001 0.000 0.293 138 T C -1.503 173.196 174.700 -0.002 0.000 0.964 138 T CA -1.691 60.435 62.100 0.043 0.000 1.085 138 T CB 0.802 69.740 68.868 0.117 0.000 0.921 138 T HN -0.163 nan 8.240 nan 0.000 0.502 139 P HA 0.041 nan 4.420 nan 0.000 0.218 139 P C 0.206 177.450 177.300 -0.093 0.000 1.152 139 P CA 1.047 64.098 63.100 -0.083 0.000 0.857 139 P CB 0.193 31.829 31.700 -0.106 0.000 0.787 140 I N -3.766 116.783 120.570 -0.034 0.000 2.882 140 I HA 0.503 4.672 4.170 -0.001 0.000 0.298 140 I C -0.426 175.769 176.117 0.129 0.000 1.462 140 I CA -1.002 60.305 61.300 0.013 0.000 1.000 140 I CB 1.983 39.951 38.000 -0.054 0.000 1.340 140 I HN -0.094 nan 8.210 nan 0.000 0.462 141 G N 3.642 112.528 108.800 0.143 0.000 2.938 141 G HA2 0.321 4.280 3.960 -0.001 0.000 0.258 141 G HA3 0.321 4.280 3.960 -0.001 0.000 0.258 141 G C 0.543 175.442 174.900 -0.003 0.000 1.356 141 G CA -0.505 44.647 45.100 0.087 0.000 1.052 141 G HN 0.520 nan 8.290 nan 0.000 0.550 142 M N -0.771 118.643 119.600 -0.310 0.000 2.116 142 M HA -0.105 4.374 4.480 -0.001 0.000 0.255 142 M C 0.741 176.714 176.300 -0.545 0.000 1.075 142 M CA 1.633 56.561 55.300 -0.620 0.000 1.087 142 M CB -0.682 31.211 32.600 -1.179 0.000 1.340 142 M HN 0.515 nan 8.290 nan 0.000 0.402 143 Y N -1.202 119.132 120.300 0.057 0.000 2.783 143 Y HA 0.427 4.977 4.550 -0.001 0.000 0.382 143 Y C 1.405 177.387 175.900 0.137 0.000 1.076 143 Y CA -0.414 57.725 58.100 0.066 0.000 1.530 143 Y CB -0.702 37.780 38.460 0.037 0.000 1.546 143 Y HN 0.126 nan 8.280 nan 0.000 0.537 144 A N 0.340 123.305 122.820 0.242 0.000 1.929 144 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 144 A C 2.071 179.826 177.584 0.284 0.000 1.176 144 A CA 1.057 53.285 52.037 0.318 0.000 0.628 144 A CB -0.388 18.819 19.000 0.345 0.000 0.816 144 A HN 0.710 nan 8.150 nan 0.000 0.444 145 L N -0.910 120.438 121.223 0.207 0.000 1.956 145 L HA -0.253 4.086 4.340 -0.001 0.000 0.216 145 L C 2.823 179.780 176.870 0.145 0.000 1.073 145 L CA 2.174 57.112 54.840 0.164 0.000 0.762 145 L CB -0.382 41.753 42.059 0.127 0.000 0.889 145 L HN 0.482 nan 8.230 nan 0.000 0.433 146 R N 0.061 120.643 120.500 0.135 0.000 2.105 146 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 146 R C 2.073 178.423 176.300 0.083 0.000 1.135 146 R CA 1.760 57.912 56.100 0.088 0.000 0.967 146 R CB -0.136 30.210 30.300 0.076 0.000 0.861 146 R HN 0.417 nan 8.270 nan 0.000 0.442 147 E N -0.922 119.378 120.200 0.166 0.000 2.051 147 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 147 E C 1.713 178.327 176.600 0.023 0.000 0.991 147 E CA 1.503 58.031 56.400 0.212 0.000 0.799 147 E CB -0.304 29.651 29.700 0.426 0.000 0.748 147 E HN 0.406 nan 8.360 nan 0.000 0.449 148 Y N 1.479 121.540 120.300 -0.399 0.000 2.145 148 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 148 Y C 1.910 177.533 175.900 -0.462 0.000 1.145 148 Y CA 1.436 58.934 58.100 -1.003 0.000 1.148 148 Y CB -0.256 37.690 38.460 -0.858 0.000 0.981 148 Y HN -0.065 nan 8.280 nan 0.000 0.507 149 L N -0.960 120.065 121.223 -0.330 0.000 2.056 149 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 149 L C 2.833 179.561 176.870 -0.237 0.000 1.078 149 L CA 1.555 56.209 54.840 -0.309 0.000 0.749 149 L CB -0.937 41.054 42.059 -0.113 0.000 0.901 149 L HN 0.232 nan 8.230 nan 0.000 0.433 150 S N -0.124 115.490 115.700 -0.144 0.000 2.356 150 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 150 S C 2.152 176.691 174.600 -0.101 0.000 1.032 150 S CA 1.339 59.486 58.200 -0.088 0.000 1.005 150 S CB -0.125 63.059 63.200 -0.026 0.000 0.867 150 S HN 0.419 nan 8.310 nan 0.000 0.449 151 A N 1.646 124.394 122.820 -0.119 0.000 1.877 151 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 151 A C 2.292 179.785 177.584 -0.151 0.000 1.186 151 A CA 1.546 53.536 52.037 -0.078 0.000 0.620 151 A CB -0.781 18.228 19.000 0.015 0.000 0.822 151 A HN 0.595 nan 8.150 nan 0.000 0.443 152 R N -0.603 119.697 120.500 -0.332 0.000 2.073 152 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 152 R C 2.581 178.760 176.300 -0.203 0.000 1.134 152 R CA 1.541 57.440 56.100 -0.334 0.000 0.952 152 R CB -0.374 29.539 30.300 -0.646 0.000 0.850 152 R HN 0.532 nan 8.270 nan 0.000 0.433 153 S N -0.524 115.057 115.700 -0.197 0.000 2.380 153 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 153 S C 1.708 176.261 174.600 -0.078 0.000 1.043 153 S CA 2.143 60.270 58.200 -0.121 0.000 1.038 153 S CB -0.296 62.842 63.200 -0.105 0.000 0.872 153 S HN 0.473 nan 8.310 nan 0.000 0.456 154 T N 1.348 115.861 114.554 -0.069 0.000 2.708 154 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 154 T C 1.840 176.520 174.700 -0.032 0.000 1.037 154 T CA 1.526 63.602 62.100 -0.040 0.000 1.146 154 T CB -0.474 68.378 68.868 -0.028 0.000 0.865 154 T HN 0.290 nan 8.240 nan 0.000 0.435 155 V N 1.446 121.339 119.914 -0.035 0.000 2.427 155 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 155 V C 2.433 178.517 176.094 -0.017 0.000 1.051 155 V CA 1.575 63.863 62.300 -0.019 0.000 1.048 155 V CB -0.619 31.197 31.823 -0.011 0.000 0.666 155 V HN 0.535 nan 8.190 nan 0.000 0.456 156 E N -0.112 120.069 120.200 -0.032 0.000 2.051 156 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 156 E C 2.039 178.627 176.600 -0.021 0.000 0.991 156 E CA 1.478 57.862 56.400 -0.027 0.000 0.799 156 E CB -0.219 29.455 29.700 -0.044 0.000 0.748 156 E HN 0.537 nan 8.360 nan 0.000 0.449 157 D N 0.512 120.897 120.400 -0.025 0.000 2.182 157 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 157 D C 1.662 177.954 176.300 -0.013 0.000 0.986 157 D CA 1.143 55.131 54.000 -0.019 0.000 0.847 157 D CB 0.020 40.807 40.800 -0.021 0.000 0.942 157 D HN 0.136 nan 8.370 nan 0.000 0.467 158 K N -0.135 120.258 120.400 -0.010 0.000 2.116 158 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 158 K C 2.269 178.868 176.600 -0.002 0.000 1.052 158 K CA 0.297 56.580 56.287 -0.005 0.000 0.952 158 K CB 0.122 32.620 32.500 -0.003 0.000 0.729 158 K HN 0.115 nan 8.250 nan 0.000 0.446 159 L N 0.638 121.861 121.223 -0.001 0.000 2.156 159 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 159 L C 2.066 178.936 176.870 0.000 0.000 1.095 159 L CA 0.841 55.683 54.840 0.004 0.000 0.770 159 L CB -0.137 41.929 42.059 0.012 0.000 0.914 159 L HN 0.135 nan 8.230 nan 0.000 0.439 160 L N -1.460 119.760 121.223 -0.005 0.000 2.121 160 L HA 0.268 4.607 4.340 -0.001 0.000 0.200 160 L C 1.008 177.875 176.870 -0.006 0.000 1.077 160 L CA 0.709 55.545 54.840 -0.007 0.000 0.766 160 L CB -0.264 41.788 42.059 -0.011 0.000 0.931 160 L HN 0.317 nan 8.230 nan 0.000 0.452 173 G N 1.952 110.751 108.800 -0.001 0.000 2.842 173 G HA2 0.234 4.193 3.960 -0.001 0.000 0.309 173 G HA3 0.234 4.193 3.960 -0.001 0.000 0.309 173 G C 0.650 175.551 174.900 0.002 0.000 0.380 173 G CA 1.213 46.313 45.100 0.000 0.000 1.225 173 G HN 1.261 nan 8.290 nan 0.000 0.204 174 S N 1.929 117.631 115.700 0.002 0.000 2.642 174 S HA -0.034 4.435 4.470 -0.001 0.000 0.308 174 S C 1.470 176.073 174.600 0.005 0.000 1.255 174 S CA 0.486 58.688 58.200 0.003 0.000 1.057 174 S CB 0.366 63.569 63.200 0.004 0.000 0.785 174 S HN 0.698 nan 8.310 nan 0.000 0.500 175 Q N 3.117 122.920 119.800 0.005 0.000 2.320 175 Q HA 0.190 4.529 4.340 -0.001 0.000 0.201 175 Q C 0.464 176.468 176.000 0.006 0.000 0.910 175 Q CA -0.057 55.749 55.803 0.005 0.000 0.946 175 Q CB 0.198 28.939 28.738 0.004 0.000 1.062 175 Q HN 0.565 nan 8.270 nan 0.000 0.503 176 S N 2.725 118.429 115.700 0.006 0.000 2.509 176 S HA 0.059 4.528 4.470 -0.001 0.000 0.287 176 S C -1.277 173.328 174.600 0.008 0.000 1.248 176 S CA -1.322 56.882 58.200 0.006 0.000 1.089 176 S CB 0.646 63.850 63.200 0.005 0.000 0.900 176 S HN 0.162 nan 8.310 nan 0.000 0.496 177 P HA -0.016 nan 4.420 nan 0.000 0.219 177 P C 1.221 178.525 177.300 0.006 0.000 1.150 177 P CA 0.815 63.920 63.100 0.009 0.000 0.814 177 P CB 0.011 31.715 31.700 0.007 0.000 0.787 178 S N -0.257 115.445 115.700 0.002 0.000 2.428 178 S HA -0.052 4.417 4.470 -0.001 0.000 0.230 178 S C 1.807 176.407 174.600 -0.001 0.000 1.014 178 S CA 0.372 58.570 58.200 -0.002 0.000 0.957 178 S CB -0.946 62.252 63.200 -0.002 0.000 0.784 178 S HN 0.038 nan 8.310 nan 0.000 0.499 179 L N 1.387 122.612 121.223 0.005 0.000 2.083 179 L HA -0.018 4.321 4.340 -0.001 0.000 0.209 179 L C 1.967 178.846 176.870 0.015 0.000 1.083 179 L CA 1.332 56.177 54.840 0.008 0.000 0.752 179 L CB -0.540 41.525 42.059 0.010 0.000 0.899 179 L HN 0.231 nan 8.230 nan 0.000 0.433 180 L N -0.875 120.361 121.223 0.022 0.000 2.027 180 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 180 L C 2.307 179.184 176.870 0.012 0.000 1.074 180 L CA 1.798 56.665 54.840 0.046 0.000 0.745 180 L CB -0.766 41.326 42.059 0.054 0.000 0.898 180 L HN 0.263 nan 8.230 nan 0.000 0.433 181 L N -0.824 120.386 121.223 -0.021 0.000 2.131 181 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 181 L C 2.486 179.299 176.870 -0.095 0.000 1.092 181 L CA 1.316 56.110 54.840 -0.077 0.000 0.759 181 L CB -0.478 41.551 42.059 -0.051 0.000 0.903 181 L HN 0.411 nan 8.230 nan 0.000 0.435 182 E N 0.577 120.751 120.200 -0.043 0.000 2.047 182 E HA -0.269 4.080 4.350 -0.001 0.000 0.191 182 E C 2.222 178.809 176.600 -0.022 0.000 0.987 182 E CA 1.079 57.464 56.400 -0.025 0.000 0.799 182 E CB -0.049 29.651 29.700 -0.001 0.000 0.752 182 E HN 0.273 nan 8.360 nan 0.000 0.449 183 L N 1.717 122.938 121.223 -0.003 0.000 2.021 183 L HA -0.262 4.077 4.340 -0.001 0.000 0.215 183 L C 2.537 179.399 176.870 -0.012 0.000 1.074 183 L CA 2.444 57.308 54.840 0.040 0.000 0.760 183 L CB -0.546 41.590 42.059 0.128 0.000 0.889 183 L HN 0.084 nan 8.230 nan 0.000 0.433 184 R N -1.189 119.125 120.500 -0.310 0.000 2.120 184 R HA -0.214 4.125 4.340 -0.001 0.000 0.234 184 R C 2.309 178.442 176.300 -0.279 0.000 1.123 184 R CA 1.632 57.293 56.100 -0.732 0.000 0.975 184 R CB -0.334 29.199 30.300 -1.278 0.000 0.866 184 R HN 0.474 nan 8.270 nan 0.000 0.446 185 Q N 0.423 120.135 119.800 -0.146 0.000 2.245 185 Q HA 0.050 4.389 4.340 -0.001 0.000 0.201 185 Q C 1.810 177.847 176.000 0.062 0.000 0.955 185 Q CA 1.347 57.122 55.803 -0.048 0.000 0.870 185 Q CB -0.002 28.718 28.738 -0.030 0.000 0.945 185 Q HN 0.485 nan 8.270 nan 0.000 0.461 186 I N 0.380 121.014 120.570 0.107 0.000 2.179 186 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 186 I C 1.481 177.839 176.117 0.401 0.000 1.088 186 I CA 1.368 62.826 61.300 0.263 0.000 1.357 186 I CB -0.309 37.794 38.000 0.172 0.000 1.051 186 I HN 0.206 nan 8.210 nan 0.000 0.409 187 D N 1.080 121.657 120.400 0.295 0.000 2.104 187 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 187 D C 2.221 178.645 176.300 0.207 0.000 0.994 187 D CA 1.765 55.958 54.000 0.321 0.000 0.830 187 D CB -0.253 40.705 40.800 0.263 0.000 0.959 187 D HN 0.360 nan 8.370 nan 0.000 0.452 188 A N 0.912 123.793 122.820 0.101 0.000 1.877 188 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 188 A C 1.876 179.588 177.584 0.214 0.000 1.186 188 A CA 1.847 53.918 52.037 0.056 0.000 0.620 188 A CB -0.517 18.406 19.000 -0.129 0.000 0.822 188 A HN 0.038 nan 8.150 nan 0.000 0.443 189 D N -1.082 119.420 120.400 0.170 0.000 2.144 189 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 189 D C 1.495 177.801 176.300 0.010 0.000 0.984 189 D CA 0.944 54.996 54.000 0.087 0.000 0.834 189 D CB -0.366 40.456 40.800 0.037 0.000 0.955 189 D HN 0.472 nan 8.370 nan 0.000 0.465 190 F N 0.197 120.181 119.950 0.056 0.000 2.234 190 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 190 F C 2.326 178.079 175.800 -0.079 0.000 1.087 190 F CA 0.671 58.669 58.000 -0.004 0.000 1.340 190 F CB -0.101 38.909 39.000 0.017 0.000 1.031 190 F HN -0.079 nan 8.300 nan 0.000 0.500 191 M N -0.863 118.803 119.600 0.110 0.000 2.132 191 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 191 M C 2.341 178.624 176.300 -0.028 0.000 1.065 191 M CA 1.288 56.614 55.300 0.042 0.000 1.122 191 M CB -1.404 31.267 32.600 0.118 0.000 1.365 191 M HN 0.240 nan 8.290 nan 0.000 0.411 192 L N 0.843 122.058 121.223 -0.013 0.000 2.046 192 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 192 L C 2.265 179.037 176.870 -0.162 0.000 1.077 192 L CA 1.913 56.660 54.840 -0.155 0.000 0.747 192 L CB -0.590 41.380 42.059 -0.148 0.000 0.896 192 L HN 0.185 nan 8.230 nan 0.000 0.432 193 K N -0.971 119.324 120.400 -0.174 0.000 2.044 193 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 193 K C 1.932 178.379 176.600 -0.255 0.000 1.049 193 K CA 1.849 58.001 56.287 -0.225 0.000 0.927 193 K CB -0.501 31.800 32.500 -0.331 0.000 0.713 193 K HN 0.279 nan 8.250 nan 0.000 0.443 194 V N 1.458 121.201 119.914 -0.284 0.000 2.343 194 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 194 V C 2.288 178.184 176.094 -0.331 0.000 1.051 194 V CA 1.870 63.897 62.300 -0.455 0.000 1.036 194 V CB -0.407 31.187 31.823 -0.383 0.000 0.654 194 V HN 0.396 nan 8.190 nan 0.000 0.451 195 E N -0.128 119.946 120.200 -0.211 0.000 2.153 195 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 195 E C 2.134 178.658 176.600 -0.127 0.000 0.988 195 E CA 1.143 57.450 56.400 -0.154 0.000 0.811 195 E CB -0.024 29.586 29.700 -0.151 0.000 0.746 195 E HN 0.594 nan 8.360 nan 0.000 0.466 196 L N -0.192 120.951 121.223 -0.134 0.000 2.162 196 L HA 0.046 4.385 4.340 -0.001 0.000 0.205 196 L C 2.618 179.462 176.870 -0.044 0.000 1.086 196 L CA 0.676 55.463 54.840 -0.089 0.000 0.778 196 L CB -0.351 41.648 42.059 -0.101 0.000 0.928 196 L HN 0.135 nan 8.230 nan 0.000 0.446 197 A N 0.746 123.515 122.820 -0.085 0.000 1.877 197 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 197 A C 2.461 180.073 177.584 0.046 0.000 1.186 197 A CA 2.396 54.428 52.037 -0.010 0.000 0.620 197 A CB -1.061 17.893 19.000 -0.077 0.000 0.822 197 A HN 0.505 nan 8.150 nan 0.000 0.443 198 T N -3.203 111.336 114.554 -0.024 0.000 2.788 198 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 198 T C 1.783 176.491 174.700 0.013 0.000 1.044 198 T CA 2.058 64.186 62.100 0.047 0.000 1.139 198 T CB -0.971 67.908 68.868 0.019 0.000 0.867 198 T HN 0.325 nan 8.240 nan 0.000 0.454 199 T N 0.860 115.416 114.554 0.004 0.000 2.737 199 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 199 T C 1.799 176.528 174.700 0.049 0.000 1.038 199 T CA 1.601 63.708 62.100 0.012 0.000 1.144 199 T CB -0.560 68.310 68.868 0.003 0.000 0.866 199 T HN 0.620 nan 8.240 nan 0.000 0.434 200 H N 0.777 119.828 119.070 -0.032 0.000 2.423 200 H HA 0.083 4.638 4.556 -0.001 0.000 0.297 200 H C 1.917 177.229 175.328 -0.026 0.000 1.075 200 H CA 0.813 56.846 56.048 -0.026 0.000 1.342 200 H CB -0.499 29.250 29.762 -0.023 0.000 1.395 200 H HN 0.186 nan 8.280 nan 0.000 0.530 201 L N -0.270 120.868 121.223 -0.142 0.000 2.156 201 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 201 L C 2.154 178.901 176.870 -0.206 0.000 1.095 201 L CA 1.542 56.259 54.840 -0.205 0.000 0.770 201 L CB -0.666 41.345 42.059 -0.080 0.000 0.914 201 L HN 0.177 nan 8.230 nan 0.000 0.439 202 S N -1.109 114.514 115.700 -0.129 0.000 2.355 202 S HA -0.161 4.308 4.470 -0.001 0.000 0.222 202 S C 1.797 176.335 174.600 -0.103 0.000 1.031 202 S CA 1.622 59.756 58.200 -0.110 0.000 0.993 202 S CB -0.653 62.512 63.200 -0.058 0.000 0.859 202 S HN 0.544 nan 8.310 nan 0.000 0.453 203 T N 2.273 116.775 114.554 -0.085 0.000 2.665 203 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 203 T C 1.841 176.483 174.700 -0.096 0.000 1.035 203 T CA 1.689 63.754 62.100 -0.058 0.000 1.151 203 T CB -0.353 68.511 68.868 -0.007 0.000 0.862 203 T HN 0.184 nan 8.240 nan 0.000 0.438 204 M N 0.849 120.330 119.600 -0.200 0.000 2.132 204 M HA 0.010 4.489 4.480 -0.001 0.000 0.263 204 M C 2.131 178.343 176.300 -0.147 0.000 1.065 204 M CA 1.183 56.365 55.300 -0.195 0.000 1.122 204 M CB -0.620 31.788 32.600 -0.319 0.000 1.365 204 M HN 0.067 nan 8.290 nan 0.000 0.411 205 V N -0.151 119.639 119.914 -0.207 0.000 2.358 205 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 205 V C 2.369 178.444 176.094 -0.032 0.000 1.047 205 V CA 1.699 63.859 62.300 -0.232 0.000 1.035 205 V CB -0.645 30.930 31.823 -0.415 0.000 0.658 205 V HN 0.440 nan 8.190 nan 0.000 0.452 206 R N 0.165 120.648 120.500 -0.029 0.000 2.081 206 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 206 R C 2.446 178.779 176.300 0.056 0.000 1.131 206 R CA 1.517 57.633 56.100 0.027 0.000 0.960 206 R CB -0.606 29.701 30.300 0.012 0.000 0.856 206 R HN 0.532 nan 8.270 nan 0.000 0.436 207 A N 0.636 123.478 122.820 0.036 0.000 1.902 207 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 207 A C 2.330 179.973 177.584 0.098 0.000 1.181 207 A CA 1.463 53.533 52.037 0.056 0.000 0.623 207 A CB -0.487 18.533 19.000 0.033 0.000 0.818 207 A HN 0.130 nan 8.150 nan 0.000 0.443 208 V N -0.015 119.972 119.914 0.121 0.000 2.515 208 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 208 V C 2.357 178.605 176.094 0.257 0.000 1.058 208 V CA 1.758 64.181 62.300 0.205 0.000 1.064 208 V CB -0.677 31.310 31.823 0.274 0.000 0.675 208 V HN 0.554 nan 8.190 nan 0.000 0.461 209 I N 0.723 121.434 120.570 0.236 0.000 2.226 209 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 209 I C 2.421 178.669 176.117 0.217 0.000 1.100 209 I CA 2.057 63.492 61.300 0.226 0.000 1.374 209 I CB -0.425 37.684 38.000 0.181 0.000 1.057 209 I HN 0.408 nan 8.210 nan 0.000 0.413 210 N N 1.017 119.818 118.700 0.168 0.000 2.080 210 N HA -0.165 4.574 4.740 -0.001 0.000 0.189 210 N C 1.876 177.478 175.510 0.154 0.000 1.036 210 N CA 1.721 54.858 53.050 0.145 0.000 0.846 210 N CB -0.155 38.394 38.487 0.103 0.000 1.015 210 N HN 0.292 nan 8.380 nan 0.000 0.423 211 A N -0.554 122.357 122.820 0.152 0.000 1.908 211 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 211 A C 2.226 179.911 177.584 0.167 0.000 1.181 211 A CA 1.593 53.712 52.037 0.137 0.000 0.627 211 A CB -1.372 17.706 19.000 0.130 0.000 0.818 211 A HN 0.623 nan 8.150 nan 0.000 0.445 212 Y N 0.246 120.625 120.300 0.132 0.000 2.114 212 Y HA -0.136 4.413 4.550 -0.001 0.000 0.284 212 Y C 1.996 178.030 175.900 0.223 0.000 1.143 212 Y CA 2.048 60.241 58.100 0.155 0.000 1.135 212 Y CB -0.238 38.297 38.460 0.126 0.000 0.980 212 Y HN 0.205 nan 8.280 nan 0.000 0.499 213 L N -0.483 120.948 121.223 0.346 0.000 2.217 213 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 213 L C 2.131 179.168 176.870 0.279 0.000 1.107 213 L CA 0.688 55.732 54.840 0.341 0.000 0.783 213 L CB -0.348 41.892 42.059 0.302 0.000 0.919 213 L HN 0.305 nan 8.230 nan 0.000 0.442 214 L N -0.651 120.668 121.223 0.160 0.000 2.313 214 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 214 L C 1.543 178.410 176.870 -0.006 0.000 1.119 214 L CA 0.681 55.570 54.840 0.081 0.000 0.809 214 L CB -0.188 41.904 42.059 0.056 0.000 0.933 214 L HN 0.341 nan 8.230 nan 0.000 0.449 215 N N -0.961 117.721 118.700 -0.031 0.000 2.171 215 N HA -0.035 4.704 4.740 -0.001 0.000 0.212 215 N C 1.522 176.897 175.510 -0.224 0.000 1.184 215 N CA 0.031 53.007 53.050 -0.123 0.000 0.888 215 N CB 0.329 38.774 38.487 -0.069 0.000 1.038 215 N HN 0.482 nan 8.380 nan 0.000 0.517 216 W N 2.357 123.438 121.300 -0.364 0.000 2.342 216 W HA -0.062 4.598 4.660 -0.001 0.000 0.297 216 W C 1.017 177.372 176.519 -0.273 0.000 1.213 216 W CA 0.508 57.549 57.345 -0.508 0.000 1.251 216 W CB -0.687 28.353 29.460 -0.701 0.000 1.136 216 W HN -0.071 nan 8.180 nan 0.000 0.526 217 K N 0.747 120.498 120.400 -1.082 0.000 2.057 217 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 217 K C 2.169 178.516 176.600 -0.423 0.000 1.049 217 K CA 1.715 57.432 56.287 -0.949 0.000 0.931 217 K CB -0.210 31.677 32.500 -1.022 0.000 0.714 217 K HN -0.067 nan 8.250 nan 0.000 0.440 218 K N 1.005 121.208 120.400 -0.329 0.000 2.155 218 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 218 K C 2.117 178.631 176.600 -0.143 0.000 1.052 218 K CA 0.827 56.994 56.287 -0.200 0.000 0.948 218 K CB -0.218 32.182 32.500 -0.166 0.000 0.728 218 K HN 0.194 nan 8.250 nan 0.000 0.448 219 L N 0.622 121.765 121.223 -0.135 0.000 2.083 219 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 219 L C 2.141 178.996 176.870 -0.025 0.000 1.083 219 L CA 0.826 55.625 54.840 -0.070 0.000 0.752 219 L CB -0.390 41.633 42.059 -0.060 0.000 0.899 219 L HN 0.070 nan 8.230 nan 0.000 0.433 220 I N -1.281 119.282 120.570 -0.011 0.000 2.400 220 I HA -0.055 4.114 4.170 -0.001 0.000 0.248 220 I C 0.901 177.008 176.117 -0.017 0.000 1.109 220 I CA 1.048 62.365 61.300 0.030 0.000 1.425 220 I CB -0.451 37.616 38.000 0.112 0.000 1.094 220 I HN 0.280 nan 8.210 nan 0.000 0.425 221 Q N 1.364 121.123 119.800 -0.068 0.000 2.932 221 Q HA 0.262 4.601 4.340 -0.001 0.000 0.248 221 Q C -1.854 174.089 176.000 -0.095 0.000 0.982 221 Q CA -1.479 54.279 55.803 -0.075 0.000 0.730 221 Q CB 1.727 30.412 28.738 -0.088 0.000 1.249 221 Q HN 0.204 nan 8.270 nan 0.000 0.476 222 P HA -0.071 nan 4.420 nan 0.000 0.225 222 P C -0.109 177.141 177.300 -0.082 0.000 1.156 222 P CA 0.713 63.758 63.100 -0.092 0.000 0.787 222 P CB 0.681 32.324 31.700 -0.094 0.000 0.802 223 R N -0.196 120.262 120.500 -0.071 0.000 2.561 223 R HA 0.475 4.814 4.340 -0.001 0.000 0.297 223 R C -0.418 175.844 176.300 -0.063 0.000 0.969 223 R CA -0.394 55.668 56.100 -0.063 0.000 0.879 223 R CB 1.616 31.884 30.300 -0.053 0.000 1.178 223 R HN -0.088 nan 8.270 nan 0.000 0.445 224 T N -0.946 113.570 114.554 -0.063 0.000 2.842 224 T HA 0.467 4.816 4.350 -0.001 0.000 0.308 224 T C 0.312 174.979 174.700 -0.056 0.000 1.041 224 T CA -0.901 61.163 62.100 -0.059 0.000 0.964 224 T CB 1.564 70.393 68.868 -0.064 0.000 0.972 224 T HN 0.711 nan 8.240 nan 0.000 0.460 225 G N 1.006 109.773 108.800 -0.054 0.000 4.519 225 G HA2 0.496 4.456 3.960 -0.001 0.000 0.336 225 G HA3 0.496 4.456 3.960 -0.001 0.000 0.336 225 G C -0.644 174.214 174.900 -0.070 0.000 1.491 225 G CA -0.619 44.447 45.100 -0.057 0.000 1.008 225 G HN 0.710 nan 8.290 nan 0.000 0.515 226 S N 1.200 116.846 115.700 -0.090 0.000 2.779 226 S HA 0.469 4.938 4.470 -0.001 0.000 0.293 226 S C -0.618 173.860 174.600 -0.203 0.000 1.150 226 S CA -0.813 57.302 58.200 -0.143 0.000 1.057 226 S CB 1.046 64.164 63.200 -0.137 0.000 1.021 226 S HN 0.669 nan 8.310 nan 0.000 0.485 227 D N 2.218 122.484 120.400 -0.224 0.000 2.539 227 D HA 0.365 5.004 4.640 -0.001 0.000 0.276 227 D C 0.275 176.321 176.300 -0.423 0.000 1.206 227 D CA -0.271 53.602 54.000 -0.211 0.000 1.081 227 D CB 0.250 40.992 40.800 -0.097 0.000 1.142 227 D HN 0.562 nan 8.370 nan 0.000 0.595 228 H N -1.437 117.626 119.070 -0.011 0.000 3.052 228 H HA 0.230 4.785 4.556 -0.001 0.000 0.257 228 H C 1.157 176.480 175.328 -0.008 0.000 1.193 228 H CA 0.036 56.078 56.048 -0.010 0.000 1.072 228 H CB 0.471 30.227 29.762 -0.010 0.000 1.685 228 H HN 0.309 nan 8.280 nan 0.000 0.630 229 M N 0.105 119.739 119.600 0.057 0.000 2.132 229 M HA -0.005 4.475 4.480 -0.001 0.000 0.263 229 M C 0.656 176.971 176.300 0.025 0.000 1.065 229 M CA 1.120 56.440 55.300 0.034 0.000 1.122 229 M CB 0.194 32.801 32.600 0.011 0.000 1.365 229 M HN -0.167 nan 8.290 nan 0.000 0.411 230 V N 1.817 121.737 119.914 0.010 0.000 2.370 230 V HA 0.297 4.417 4.120 -0.001 0.000 0.279 230 V C 0.126 176.229 176.094 0.015 0.000 1.029 230 V CA -0.452 61.852 62.300 0.006 0.000 0.870 230 V CB 1.176 32.993 31.823 -0.009 0.000 0.984 230 V HN 0.443 nan 8.190 nan 0.000 0.451 231 S N 0.000 115.714 115.700 0.023 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.215 58.200 0.024 0.000 1.107 231 S CB 0.000 63.225 63.200 0.041 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517