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 1oqh_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GASAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.314 176.300 0.023 0.000 2.045 3 D CA 0.000 54.013 54.000 0.021 0.000 0.868 3 D CB 0.000 40.815 40.800 0.024 0.000 0.688 4 K N 0.154 120.563 120.400 0.015 0.000 1.158 4 K HA -0.121 4.198 4.320 -0.000 0.000 0.761 4 K C -0.163 176.447 176.600 0.017 0.000 1.935 4 K CA 0.860 57.156 56.287 0.015 0.000 1.254 4 K CB -1.512 31.001 32.500 0.022 0.000 2.305 4 K HN 0.170 nan 8.250 nan 0.000 0.429 5 T N 0.439 115.005 114.554 0.021 0.000 2.855 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 5 T C -0.251 174.482 174.700 0.056 0.000 1.007 5 T CA -0.839 61.277 62.100 0.027 0.000 1.009 5 T CB 1.843 70.720 68.868 0.015 0.000 0.983 5 T HN 0.264 nan 8.240 nan 0.000 0.455 6 V N 3.814 123.783 119.914 0.091 0.000 2.294 6 V HA 0.276 4.395 4.120 -0.000 0.000 0.272 6 V C 0.518 176.718 176.094 0.178 0.000 1.027 6 V CA -0.807 61.582 62.300 0.149 0.000 0.823 6 V CB 0.210 32.186 31.823 0.255 0.000 1.030 6 V HN 0.715 nan 8.190 nan 0.000 0.457 7 R N 4.630 125.192 120.500 0.104 0.000 2.413 7 R HA 0.041 4.381 4.340 -0.000 0.000 0.333 7 R C -0.215 176.155 176.300 0.117 0.000 1.074 7 R CA 0.016 56.175 56.100 0.098 0.000 0.982 7 R CB 0.438 30.760 30.300 0.036 0.000 0.981 7 R HN 0.669 nan 8.270 nan 0.000 0.452 8 W N 4.487 125.819 121.300 0.054 0.000 2.315 8 W HA 0.153 4.813 4.660 -0.000 0.000 0.316 8 W C -0.380 176.164 176.519 0.041 0.000 1.211 8 W CA -1.029 56.359 57.345 0.070 0.000 1.201 8 W CB 1.295 30.835 29.460 0.133 0.000 1.184 8 W HN 0.438 nan 8.180 nan 0.000 0.544 9 c N 6.625 125.099 118.600 -0.210 0.000 2.256 9 c HA 0.652 5.222 4.570 -0.000 0.000 0.333 9 c C 0.481 174.638 174.090 0.112 0.000 1.183 9 c CA -0.296 56.004 56.329 -0.048 0.000 1.692 9 c CB -1.427 41.000 42.510 -0.137 0.000 2.274 9 c HN 0.549 nan 8.230 nan 0.000 0.509 10 A N 5.314 128.232 122.820 0.163 0.000 2.301 10 A HA 0.653 4.972 4.320 -0.000 0.000 0.312 10 A C -0.436 177.199 177.584 0.086 0.000 1.182 10 A CA -0.316 51.819 52.037 0.163 0.000 0.826 10 A CB 0.747 19.834 19.000 0.145 0.000 1.134 10 A HN 0.765 nan 8.150 nan 0.000 0.501 11 V N 2.943 122.910 119.914 0.089 0.000 2.304 11 V HA 0.543 4.663 4.120 -0.000 0.000 0.269 11 V C 0.528 176.627 176.094 0.008 0.000 1.036 11 V CA 0.840 63.167 62.300 0.045 0.000 0.840 11 V CB -0.481 31.387 31.823 0.075 0.000 1.036 11 V HN 1.376 nan 8.190 nan 0.000 0.466 12 S N 3.221 118.904 115.700 -0.028 0.000 3.998 12 S HA -0.153 4.317 4.470 -0.000 0.000 0.668 12 S C 1.120 175.674 174.600 -0.077 0.000 1.288 12 S CA 0.485 58.643 58.200 -0.070 0.000 1.411 12 S CB -0.297 62.846 63.200 -0.095 0.000 0.368 12 S HN 1.014 nan 8.310 nan 0.000 1.206 13 E N 0.512 120.613 120.200 -0.165 0.000 2.110 13 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 13 E C 1.549 178.051 176.600 -0.163 0.000 0.988 13 E CA 2.661 58.944 56.400 -0.195 0.000 0.804 13 E CB -0.360 29.183 29.700 -0.262 0.000 0.745 13 E HN 0.715 nan 8.360 nan 0.000 0.458 14 H N -0.174 118.894 119.070 -0.004 0.000 2.326 14 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 14 H C 2.048 177.381 175.328 0.009 0.000 1.081 14 H CA 1.446 57.501 56.048 0.012 0.000 1.334 14 H CB 0.086 29.891 29.762 0.072 0.000 1.385 14 H HN 0.225 nan 8.280 nan 0.000 0.504 15 E N 0.699 120.993 120.200 0.156 0.000 2.077 15 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 15 E C 2.549 179.190 176.600 0.069 0.000 0.989 15 E CA 0.680 57.148 56.400 0.113 0.000 0.800 15 E CB -0.148 29.622 29.700 0.117 0.000 0.746 15 E HN 0.493 nan 8.360 nan 0.000 0.452 16 A N 1.190 124.031 122.820 0.035 0.000 1.917 16 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 16 A C 2.424 179.998 177.584 -0.017 0.000 1.182 16 A CA 2.177 54.222 52.037 0.013 0.000 0.633 16 A CB -1.007 17.981 19.000 -0.019 0.000 0.819 16 A HN 0.197 nan 8.150 nan 0.000 0.448 17 T N -0.536 113.973 114.554 -0.075 0.000 2.674 17 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 17 T C 1.998 176.636 174.700 -0.103 0.000 1.039 17 T CA 1.740 63.735 62.100 -0.175 0.000 1.150 17 T CB -0.212 68.401 68.868 -0.426 0.000 0.864 17 T HN 0.626 nan 8.240 nan 0.000 0.427 18 K N 0.143 120.537 120.400 -0.010 0.000 2.103 18 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 18 K C 2.620 179.326 176.600 0.177 0.000 1.048 18 K CA 1.270 57.663 56.287 0.175 0.000 0.930 18 K CB -0.510 32.106 32.500 0.194 0.000 0.716 18 K HN 0.375 nan 8.250 nan 0.000 0.444 19 c N 0.916 119.582 118.600 0.110 0.000 2.446 19 c HA -0.057 4.513 4.570 -0.000 0.000 0.277 19 c C 2.760 176.902 174.090 0.086 0.000 1.275 19 c CA 1.223 57.639 56.329 0.145 0.000 1.727 19 c CB -0.598 41.996 42.510 0.139 0.000 2.010 19 c HN 0.604 nan 8.230 nan 0.000 0.486 20 Q N 0.994 120.801 119.800 0.012 0.000 2.119 20 Q HA -0.081 4.258 4.340 -0.000 0.000 0.201 20 Q C 2.329 178.254 176.000 -0.124 0.000 0.972 20 Q CA 2.342 58.113 55.803 -0.054 0.000 0.847 20 Q CB -0.423 28.278 28.738 -0.062 0.000 0.903 20 Q HN 0.686 nan 8.270 nan 0.000 0.433 21 S N -0.161 115.479 115.700 -0.099 0.000 2.368 21 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 21 S C 1.379 175.631 174.600 -0.580 0.000 1.029 21 S CA 0.831 58.898 58.200 -0.223 0.000 0.988 21 S CB -0.465 62.772 63.200 0.062 0.000 0.838 21 S HN 0.510 nan 8.310 nan 0.000 0.462 22 F N 3.721 123.254 119.950 -0.696 0.000 2.126 22 F HA -0.159 4.367 4.527 -0.000 0.000 0.299 22 F C 2.240 177.759 175.800 -0.468 0.000 1.096 22 F CA 1.689 59.216 58.000 -0.789 0.000 1.255 22 F CB -0.669 38.237 39.000 -0.155 0.000 0.997 22 F HN 0.147 nan 8.300 nan 0.000 0.479 23 R N 0.459 120.754 120.500 -0.343 0.000 2.075 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 23 R C 1.776 177.881 176.300 -0.325 0.000 1.126 23 R CA 2.083 57.971 56.100 -0.354 0.000 0.963 23 R CB -1.284 28.896 30.300 -0.199 0.000 0.858 23 R HN 0.171 nan 8.270 nan 0.000 0.435 24 D N 0.488 120.680 120.400 -0.347 0.000 2.078 24 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 24 D C 1.972 178.050 176.300 -0.370 0.000 0.990 24 D CA 1.532 55.315 54.000 -0.361 0.000 0.827 24 D CB -0.648 39.885 40.800 -0.445 0.000 0.975 24 D HN 0.389 nan 8.370 nan 0.000 0.451 25 H N -0.200 118.629 119.070 -0.402 0.000 2.387 25 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 25 H C 2.224 177.501 175.328 -0.085 0.000 1.099 25 H CA 0.851 56.689 56.048 -0.351 0.000 1.315 25 H CB -0.116 29.119 29.762 -0.878 0.000 1.380 25 H HN 0.130 nan 8.280 nan 0.000 0.513 26 M N 0.577 120.144 119.600 -0.054 0.000 2.117 26 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 26 M C 2.266 178.524 176.300 -0.070 0.000 1.065 26 M CA 1.134 56.448 55.300 0.022 0.000 1.114 26 M CB -0.668 31.795 32.600 -0.228 0.000 1.361 26 M HN 0.130 nan 8.290 nan 0.000 0.408 27 K N 0.099 120.427 120.400 -0.120 0.000 2.211 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 27 K C 1.977 178.533 176.600 -0.073 0.000 1.050 27 K CA 1.506 57.731 56.287 -0.104 0.000 0.945 27 K CB 0.096 32.523 32.500 -0.122 0.000 0.732 27 K HN 0.366 nan 8.250 nan 0.000 0.451 28 S N -0.560 115.108 115.700 -0.053 0.000 2.489 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 28 S C 1.734 176.324 174.600 -0.017 0.000 0.995 28 S CA 0.832 59.019 58.200 -0.021 0.000 0.934 28 S CB -0.021 63.187 63.200 0.013 0.000 0.771 28 S HN 0.207 nan 8.310 nan 0.000 0.522 29 V N -1.430 118.449 119.914 -0.059 0.000 2.870 29 V HA 0.489 4.609 4.120 -0.000 0.000 0.232 29 V C 0.791 176.786 176.094 -0.165 0.000 1.161 29 V CA -0.501 61.703 62.300 -0.159 0.000 1.204 29 V CB -1.134 30.432 31.823 -0.428 0.000 1.003 29 V HN 0.259 nan 8.190 nan 0.000 0.499 30 I N 4.223 124.666 120.570 -0.211 0.000 2.826 30 I HA 0.150 4.320 4.170 -0.000 0.000 0.295 30 I C -1.755 174.334 176.117 -0.046 0.000 1.213 30 I CA -1.160 60.088 61.300 -0.085 0.000 1.436 30 I CB -0.161 37.802 38.000 -0.062 0.000 1.348 30 I HN 0.397 nan 8.210 nan 0.000 0.570 31 P HA -0.046 nan 4.420 nan 0.000 0.268 31 P C 0.630 177.920 177.300 -0.017 0.000 1.208 31 P CA -0.084 63.008 63.100 -0.012 0.000 0.777 31 P CB 0.650 32.350 31.700 0.001 0.000 0.875 32 S N 1.255 116.944 115.700 -0.017 0.000 2.461 32 S HA -0.229 4.240 4.470 -0.000 0.000 0.246 32 S C 1.650 176.242 174.600 -0.014 0.000 1.007 32 S CA 2.227 60.416 58.200 -0.019 0.000 0.976 32 S CB -1.154 62.036 63.200 -0.016 0.000 0.763 32 S HN 0.663 nan 8.310 nan 0.000 0.508 33 D N -0.228 120.168 120.400 -0.008 0.000 2.301 33 D HA 0.357 4.997 4.640 -0.000 0.000 0.206 33 D C 1.179 177.478 176.300 -0.002 0.000 0.979 33 D CA 0.641 54.639 54.000 -0.003 0.000 0.874 33 D CB -0.894 39.907 40.800 0.002 0.000 0.968 33 D HN 0.652 nan 8.370 nan 0.000 0.510 34 G N 0.822 109.620 108.800 -0.004 0.000 2.647 34 G HA2 0.417 4.377 3.960 -0.000 0.000 0.271 34 G HA3 0.417 4.377 3.960 -0.000 0.000 0.271 34 G C -2.139 172.755 174.900 -0.010 0.000 1.300 34 G CA -0.130 44.969 45.100 -0.003 0.000 0.997 34 G HN 0.303 nan 8.290 nan 0.000 0.533 35 P HA 0.182 nan 4.420 nan 0.000 0.271 35 P C -0.268 177.006 177.300 -0.043 0.000 1.216 35 P CA -0.060 63.033 63.100 -0.011 0.000 0.776 35 P CB 1.389 33.090 31.700 0.000 0.000 0.881 36 S N 1.734 117.407 115.700 -0.045 0.000 2.677 36 S HA 0.717 5.186 4.470 -0.000 0.000 0.304 36 S C -0.495 174.052 174.600 -0.088 0.000 1.108 36 S CA -0.748 57.401 58.200 -0.086 0.000 0.944 36 S CB 1.234 64.394 63.200 -0.067 0.000 1.127 36 S HN 0.236 nan 8.310 nan 0.000 0.511 37 V N 0.528 120.354 119.914 -0.147 0.000 2.680 37 V HA 0.887 5.007 4.120 -0.000 0.000 0.309 37 V C 0.086 176.154 176.094 -0.044 0.000 1.052 37 V CA -0.542 61.696 62.300 -0.104 0.000 0.908 37 V CB 1.333 32.976 31.823 -0.300 0.000 1.001 37 V HN 1.305 nan 8.190 nan 0.000 0.431 38 A N 2.248 125.096 122.820 0.047 0.000 2.380 38 A HA 0.808 5.127 4.320 -0.000 0.000 0.315 38 A C -0.821 176.830 177.584 0.113 0.000 1.101 38 A CA -0.444 51.622 52.037 0.048 0.000 0.771 38 A CB 1.590 20.614 19.000 0.040 0.000 1.287 38 A HN 0.865 nan 8.150 nan 0.000 0.436 39 c N 1.424 120.073 118.600 0.082 0.000 2.319 39 c HA 0.616 5.185 4.570 -0.000 0.000 0.323 39 c C -0.108 174.025 174.090 0.073 0.000 1.277 39 c CA -0.640 55.757 56.329 0.113 0.000 1.517 39 c CB 0.251 42.814 42.510 0.090 0.000 2.206 39 c HN 0.565 nan 8.230 nan 0.000 0.486 40 V N 4.093 124.055 119.914 0.081 0.000 2.347 40 V HA 0.355 4.475 4.120 -0.000 0.000 0.280 40 V C 0.167 176.283 176.094 0.037 0.000 1.021 40 V CA -0.404 61.918 62.300 0.038 0.000 0.847 40 V CB 1.279 33.113 31.823 0.017 0.000 0.990 40 V HN 0.813 nan 8.190 nan 0.000 0.444 41 K N 5.455 125.866 120.400 0.017 0.000 2.227 41 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 41 K C -0.519 176.076 176.600 -0.010 0.000 1.041 41 K CA -0.589 55.703 56.287 0.009 0.000 0.905 41 K CB 0.632 33.129 32.500 -0.005 0.000 1.068 41 K HN 0.445 nan 8.250 nan 0.000 0.470 42 K N 2.019 122.413 120.400 -0.011 0.000 2.400 42 K HA 0.373 4.693 4.320 -0.000 0.000 0.246 42 K C 0.215 176.792 176.600 -0.039 0.000 0.995 42 K CA -0.589 55.680 56.287 -0.029 0.000 0.840 42 K CB 1.786 34.266 32.500 -0.033 0.000 1.293 42 K HN 0.636 nan 8.250 nan 0.000 0.445 43 A N 0.415 123.202 122.820 -0.055 0.000 1.970 43 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 43 A C 0.675 178.212 177.584 -0.078 0.000 1.170 43 A CA 1.496 53.492 52.037 -0.069 0.000 0.645 43 A CB -0.079 18.879 19.000 -0.069 0.000 0.816 43 A HN 0.684 nan 8.150 nan 0.000 0.447 44 S N -2.935 112.721 115.700 -0.073 0.000 2.625 44 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 44 S C 0.452 175.019 174.600 -0.055 0.000 1.161 44 S CA -0.015 58.150 58.200 -0.059 0.000 0.820 44 S CB 0.198 63.327 63.200 -0.117 0.000 1.137 44 S HN 0.804 nan 8.310 nan 0.000 0.470 45 Y N 0.561 120.874 120.300 0.022 0.000 2.403 45 Y HA 0.185 4.735 4.550 -0.000 0.000 0.291 45 Y C 1.557 177.463 175.900 0.009 0.000 1.143 45 Y CA 0.849 58.967 58.100 0.030 0.000 1.257 45 Y CB -0.848 37.654 38.460 0.069 0.000 0.984 45 Y HN 0.515 nan 8.280 nan 0.000 0.550 46 L N 0.577 121.189 121.223 -1.019 0.000 2.017 46 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 46 L C 2.207 178.893 176.870 -0.306 0.000 1.073 46 L CA 1.683 56.091 54.840 -0.719 0.000 0.745 46 L CB -0.573 41.115 42.059 -0.618 0.000 0.894 46 L HN 0.209 nan 8.230 nan 0.000 0.432 47 D N -0.635 119.629 120.400 -0.227 0.000 2.117 47 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 47 D C 2.282 178.522 176.300 -0.101 0.000 0.987 47 D CA 1.357 55.278 54.000 -0.132 0.000 0.829 47 D CB -0.357 40.382 40.800 -0.101 0.000 0.961 47 D HN 0.383 nan 8.370 nan 0.000 0.460 48 c N 0.734 119.281 118.600 -0.088 0.000 2.413 48 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 48 c C 2.879 176.932 174.090 -0.063 0.000 1.265 48 c CA 0.188 56.482 56.329 -0.059 0.000 1.752 48 c CB -0.986 41.512 42.510 -0.020 0.000 1.998 48 c HN 0.345 nan 8.230 nan 0.000 0.489 49 I N 0.074 120.608 120.570 -0.060 0.000 2.315 49 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 49 I C 2.834 178.918 176.117 -0.055 0.000 1.117 49 I CA 1.275 62.550 61.300 -0.042 0.000 1.404 49 I CB -0.612 37.377 38.000 -0.019 0.000 1.071 49 I HN 0.342 nan 8.210 nan 0.000 0.419 50 R N 1.448 121.905 120.500 -0.071 0.000 2.066 50 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 50 R C 2.424 178.691 176.300 -0.054 0.000 1.131 50 R CA 1.584 57.647 56.100 -0.062 0.000 0.955 50 R CB -0.257 30.002 30.300 -0.068 0.000 0.851 50 R HN 0.311 nan 8.270 nan 0.000 0.432 51 A N 1.509 124.295 122.820 -0.057 0.000 1.865 51 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 51 A C 2.213 179.767 177.584 -0.051 0.000 1.191 51 A CA 1.719 53.726 52.037 -0.051 0.000 0.623 51 A CB -0.659 18.310 19.000 -0.052 0.000 0.826 51 A HN 0.388 nan 8.150 nan 0.000 0.444 52 I N -0.289 120.244 120.570 -0.061 0.000 2.163 52 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 52 I C 2.910 178.999 176.117 -0.046 0.000 1.085 52 I CA 1.251 62.514 61.300 -0.063 0.000 1.347 52 I CB -0.374 37.578 38.000 -0.079 0.000 1.044 52 I HN 0.373 nan 8.210 nan 0.000 0.408 53 A N 0.401 123.196 122.820 -0.043 0.000 2.067 53 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 53 A C 2.332 179.897 177.584 -0.033 0.000 1.158 53 A CA 1.558 53.573 52.037 -0.036 0.000 0.661 53 A CB -0.516 18.461 19.000 -0.038 0.000 0.801 53 A HN 0.451 nan 8.150 nan 0.000 0.452 54 A N -1.300 121.499 122.820 -0.035 0.000 2.238 54 A HA 0.282 4.602 4.320 -0.000 0.000 0.210 54 A C 0.924 178.492 177.584 -0.026 0.000 1.179 54 A CA 0.805 52.824 52.037 -0.030 0.000 0.827 54 A CB -0.358 18.622 19.000 -0.032 0.000 0.856 54 A HN 0.776 nan 8.150 nan 0.000 0.488 55 N N -0.542 118.142 118.700 -0.027 0.000 2.815 55 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 55 N C 0.045 175.543 175.510 -0.021 0.000 1.110 55 N CA 1.320 54.356 53.050 -0.022 0.000 0.699 55 N CB -1.732 36.745 38.487 -0.016 0.000 1.040 55 N HN 0.687 nan 8.380 nan 0.000 0.555 56 E N -1.385 118.800 120.200 -0.026 0.000 2.562 56 E HA 0.506 4.856 4.350 -0.000 0.000 0.214 56 E C 0.160 176.745 176.600 -0.025 0.000 0.979 56 E CA 0.439 56.825 56.400 -0.023 0.000 1.002 56 E CB 0.817 30.502 29.700 -0.026 0.000 1.048 56 E HN 0.472 nan 8.360 nan 0.000 0.488 57 A N 0.411 123.210 122.820 -0.035 0.000 2.599 57 A HA 0.422 4.742 4.320 -0.000 0.000 0.290 57 A C -1.081 176.465 177.584 -0.064 0.000 1.101 57 A CA -0.668 51.340 52.037 -0.048 0.000 0.674 57 A CB 1.142 20.101 19.000 -0.069 0.000 1.277 57 A HN -0.021 nan 8.150 nan 0.000 0.419 58 D N -0.705 119.640 120.400 -0.091 0.000 2.415 58 D HA 0.433 5.073 4.640 -0.000 0.000 0.269 58 D C 0.445 176.633 176.300 -0.187 0.000 1.099 58 D CA 1.235 55.178 54.000 -0.095 0.000 0.865 58 D CB 1.278 42.059 40.800 -0.032 0.000 1.359 58 D HN 0.897 nan 8.370 nan 0.000 0.506 59 A N 0.554 123.148 122.820 -0.377 0.000 2.587 59 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 59 A C -1.544 175.409 177.584 -1.052 0.000 1.087 59 A CA -0.674 50.957 52.037 -0.677 0.000 0.692 59 A CB 2.568 21.058 19.000 -0.851 0.000 1.291 59 A HN -0.042 nan 8.150 nan 0.000 0.407 60 V N 0.235 119.652 119.914 -0.829 0.000 3.036 60 V HA 0.585 4.705 4.120 -0.000 0.000 0.288 60 V C -0.983 175.027 176.094 -0.141 0.000 1.407 60 V CA -0.229 61.745 62.300 -0.542 0.000 0.983 60 V CB 2.428 34.102 31.823 -0.249 0.000 1.128 60 V HN 1.169 nan 8.190 nan 0.000 0.439 61 T N 7.258 121.880 114.554 0.112 0.000 2.806 61 T HA 0.733 5.083 4.350 -0.000 0.000 0.290 61 T C -0.459 174.348 174.700 0.177 0.000 0.966 61 T CA -0.183 62.073 62.100 0.260 0.000 1.060 61 T CB 0.736 69.865 68.868 0.434 0.000 0.927 61 T HN 0.529 nan 8.240 nan 0.000 0.485 62 L N 1.985 123.279 121.223 0.118 0.000 2.371 62 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 62 L C -0.057 176.650 176.870 -0.272 0.000 1.006 62 L CA -1.322 53.496 54.840 -0.036 0.000 0.818 62 L CB 2.153 44.220 42.059 0.013 0.000 1.354 62 L HN 0.567 nan 8.230 nan 0.000 0.415 63 D N 0.735 120.776 120.400 -0.598 0.000 2.399 63 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 63 D C 1.056 177.290 176.300 -0.111 0.000 1.133 63 D CA 0.552 54.092 54.000 -0.766 0.000 0.890 63 D CB 1.713 42.274 40.800 -0.400 0.000 1.201 63 D HN 0.621 nan 8.370 nan 0.000 0.432 64 A N 3.365 126.236 122.820 0.084 0.000 1.896 64 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 64 A C 2.160 179.926 177.584 0.303 0.000 1.206 64 A CA 2.310 54.449 52.037 0.170 0.000 0.647 64 A CB -1.652 17.297 19.000 -0.086 0.000 0.828 64 A HN 0.757 nan 8.150 nan 0.000 0.455 65 G N -0.625 108.374 108.800 0.332 0.000 2.442 65 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.219 65 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.219 65 G C 1.505 176.563 174.900 0.263 0.000 1.141 65 G CA 1.097 46.415 45.100 0.364 0.000 0.763 65 G HN 0.482 nan 8.290 nan 0.000 0.554 66 L N 0.181 121.475 121.223 0.119 0.000 2.240 66 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 66 L C 2.846 179.813 176.870 0.163 0.000 1.106 66 L CA 0.066 54.948 54.840 0.071 0.000 0.793 66 L CB -0.329 41.617 42.059 -0.188 0.000 0.927 66 L HN 0.061 nan 8.230 nan 0.000 0.446 67 V N -0.741 119.278 119.914 0.175 0.000 2.427 67 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 67 V C 2.256 178.498 176.094 0.247 0.000 1.051 67 V CA 1.664 64.081 62.300 0.194 0.000 1.048 67 V CB -0.605 31.345 31.823 0.211 0.000 0.666 67 V HN 0.400 nan 8.190 nan 0.000 0.456 68 Y N 1.521 121.937 120.300 0.194 0.000 2.145 68 Y HA -0.226 4.323 4.550 -0.000 0.000 0.286 68 Y C 2.349 178.398 175.900 0.248 0.000 1.145 68 Y CA 2.007 60.224 58.100 0.195 0.000 1.148 68 Y CB -0.333 38.225 38.460 0.164 0.000 0.981 68 Y HN 0.303 nan 8.280 nan 0.000 0.507 69 D N 0.104 120.631 120.400 0.212 0.000 2.144 69 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 69 D C 2.189 178.530 176.300 0.068 0.000 0.984 69 D CA 1.413 55.485 54.000 0.121 0.000 0.834 69 D CB -0.554 40.371 40.800 0.209 0.000 0.955 69 D HN 0.474 nan 8.370 nan 0.000 0.465 70 A N -0.036 122.853 122.820 0.116 0.000 2.121 70 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 70 A C 1.986 179.607 177.584 0.062 0.000 1.154 70 A CA 0.928 53.018 52.037 0.087 0.000 0.679 70 A CB -0.793 18.271 19.000 0.108 0.000 0.795 70 A HN 0.457 nan 8.150 nan 0.000 0.458 71 Y N 0.390 120.635 120.300 -0.092 0.000 2.365 71 Y HA 0.295 4.844 4.550 -0.000 0.000 0.293 71 Y C 0.552 176.372 175.900 -0.133 0.000 1.119 71 Y CA -0.253 57.780 58.100 -0.111 0.000 1.203 71 Y CB -0.279 38.099 38.460 -0.137 0.000 1.026 71 Y HN 0.139 nan 8.280 nan 0.000 0.549 72 L N 1.957 122.929 121.223 -0.418 0.000 2.499 72 L HA 0.173 4.513 4.340 -0.000 0.000 0.281 72 L C 0.955 177.637 176.870 -0.314 0.000 1.234 72 L CA -0.061 54.497 54.840 -0.470 0.000 0.839 72 L CB -0.174 41.748 42.059 -0.228 0.000 1.104 72 L HN 0.277 nan 8.230 nan 0.000 0.500 73 A N 3.517 126.173 122.820 -0.274 0.000 2.448 73 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 73 A C -1.339 176.179 177.584 -0.112 0.000 1.080 73 A CA -0.726 51.208 52.037 -0.173 0.000 0.779 73 A CB -0.334 18.582 19.000 -0.140 0.000 1.026 73 A HN 0.746 nan 8.150 nan 0.000 0.499 74 P HA 0.150 nan 4.420 nan 0.000 0.259 74 P C -0.200 177.057 177.300 -0.071 0.000 1.530 74 P CA 0.078 63.132 63.100 -0.077 0.000 1.022 74 P CB 0.045 31.711 31.700 -0.056 0.000 1.514 75 N N 0.907 119.560 118.700 -0.078 0.000 2.436 75 N HA -0.037 4.703 4.740 -0.000 0.000 0.178 75 N C -0.017 175.457 175.510 -0.060 0.000 1.026 75 N CA 0.048 53.062 53.050 -0.060 0.000 0.880 75 N CB -0.514 37.944 38.487 -0.047 0.000 1.061 75 N HN -0.075 nan 8.380 nan 0.000 0.434 76 N N 0.673 119.316 118.700 -0.095 0.000 2.699 76 N HA -0.161 4.578 4.740 -0.000 0.000 0.256 76 N C -1.289 174.220 175.510 -0.002 0.000 0.993 76 N CA 0.278 53.276 53.050 -0.087 0.000 0.759 76 N CB -1.215 37.214 38.487 -0.097 0.000 0.906 76 N HN 0.291 nan 8.380 nan 0.000 0.541 77 L N -0.311 120.926 121.223 0.022 0.000 2.418 77 L HA 0.331 4.670 4.340 -0.000 0.000 0.265 77 L C 0.929 177.842 176.870 0.072 0.000 1.143 77 L CA -0.110 54.751 54.840 0.034 0.000 0.809 77 L CB 0.798 42.870 42.059 0.021 0.000 1.124 77 L HN 0.145 nan 8.230 nan 0.000 0.456 78 K N 2.572 122.999 120.400 0.045 0.000 2.259 78 K HA 0.460 4.780 4.320 -0.000 0.000 0.249 78 K C -2.516 174.080 176.600 -0.007 0.000 0.942 78 K CA -1.739 54.573 56.287 0.041 0.000 0.816 78 K CB 2.027 34.550 32.500 0.038 0.000 1.155 78 K HN 0.299 nan 8.250 nan 0.000 0.428 79 P HA 0.011 nan 4.420 nan 0.000 0.282 79 P C 0.298 177.509 177.300 -0.149 0.000 1.262 79 P CA -0.225 62.772 63.100 -0.172 0.000 0.773 79 P CB 1.169 32.604 31.700 -0.441 0.000 0.879 80 V N 1.948 121.809 119.914 -0.087 0.000 3.359 80 V HA 0.257 4.377 4.120 -0.000 0.000 0.245 80 V C 0.393 176.486 176.094 -0.002 0.000 1.247 80 V CA 0.432 62.711 62.300 -0.034 0.000 1.145 80 V CB 0.377 32.215 31.823 0.025 0.000 0.906 80 V HN 0.181 nan 8.190 nan 0.000 0.464 81 V N 1.519 121.464 119.914 0.050 0.000 2.623 81 V HA 0.900 5.020 4.120 -0.000 0.000 0.304 81 V C 0.047 176.255 176.094 0.190 0.000 1.054 81 V CA -0.125 62.266 62.300 0.152 0.000 0.882 81 V CB 1.139 33.103 31.823 0.235 0.000 1.002 81 V HN 0.631 nan 8.190 nan 0.000 0.424 82 A N 3.976 126.943 122.820 0.244 0.000 2.294 82 A HA 0.847 5.167 4.320 -0.000 0.000 0.330 82 A C -0.154 177.683 177.584 0.423 0.000 1.133 82 A CA -0.642 51.583 52.037 0.314 0.000 0.836 82 A CB 0.807 20.006 19.000 0.330 0.000 1.190 82 A HN 0.825 nan 8.150 nan 0.000 0.492 83 E N -0.100 120.278 120.200 0.298 0.000 2.250 83 E HA 0.554 4.903 4.350 -0.000 0.000 0.269 83 E C -1.280 175.117 176.600 -0.339 0.000 1.018 83 E CA -0.271 56.103 56.400 -0.044 0.000 0.873 83 E CB 1.437 31.085 29.700 -0.087 0.000 1.134 83 E HN 0.539 nan 8.360 nan 0.000 0.403 84 F N -0.627 118.960 119.950 -0.605 0.000 2.576 84 F HA 0.601 5.127 4.527 -0.000 0.000 0.313 84 F C -1.281 174.034 175.800 -0.807 0.000 1.078 84 F CA -1.123 56.491 58.000 -0.643 0.000 0.921 84 F CB 0.536 39.375 39.000 -0.268 0.000 1.232 84 F HN 0.299 nan 8.300 nan 0.000 0.459 85 Y N 0.412 120.762 120.300 0.083 0.000 2.772 85 Y HA 0.788 5.338 4.550 -0.000 0.000 0.324 85 Y C 1.304 177.125 175.900 -0.132 0.000 1.169 85 Y CA -0.693 57.363 58.100 -0.073 0.000 1.198 85 Y CB 0.831 39.188 38.460 -0.171 0.000 1.402 85 Y HN 1.003 nan 8.280 nan 0.000 0.577 86 G N 0.408 109.149 108.800 -0.098 0.000 5.356 86 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.309 86 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.309 86 G C 0.018 174.560 174.900 -0.597 0.000 1.451 86 G CA 0.623 45.573 45.100 -0.250 0.000 0.978 86 G HN 1.501 nan 8.290 nan 0.000 0.771 87 S N -1.544 113.903 115.700 -0.422 0.000 2.636 87 S HA 0.685 5.155 4.470 -0.000 0.000 0.266 87 S C 0.212 174.771 174.600 -0.067 0.000 1.147 87 S CA 0.278 58.268 58.200 -0.350 0.000 0.815 87 S CB 1.489 64.572 63.200 -0.195 0.000 1.119 87 S HN 0.613 nan 8.310 nan 0.000 0.470 88 K N 0.342 120.762 120.400 0.034 0.000 2.243 88 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 88 K C 1.258 177.782 176.600 -0.126 0.000 1.051 88 K CA 1.206 57.498 56.287 0.008 0.000 0.970 88 K CB -0.156 32.411 32.500 0.111 0.000 0.755 88 K HN 0.603 nan 8.250 nan 0.000 0.465 89 E N 0.788 120.937 120.200 -0.086 0.000 2.158 89 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 89 E C 0.078 176.615 176.600 -0.105 0.000 0.982 89 E CA 0.941 57.292 56.400 -0.083 0.000 0.823 89 E CB 0.154 29.822 29.700 -0.053 0.000 0.766 89 E HN 0.112 nan 8.360 nan 0.000 0.468 90 D N 0.228 120.556 120.400 -0.121 0.000 2.552 90 D HA 0.124 4.764 4.640 -0.000 0.000 0.285 90 D C -2.697 173.520 176.300 -0.138 0.000 1.206 90 D CA -2.421 51.516 54.000 -0.106 0.000 0.826 90 D CB 0.627 41.390 40.800 -0.061 0.000 1.179 90 D HN -0.170 nan 8.370 nan 0.000 0.508 91 P HA 0.096 nan 4.420 nan 0.000 0.271 91 P C -0.814 176.422 177.300 -0.107 0.000 1.216 91 P CA -0.113 62.800 63.100 -0.312 0.000 0.771 91 P CB 0.915 32.101 31.700 -0.856 0.000 0.864 92 Q N 1.100 120.872 119.800 -0.048 0.000 2.331 92 Q HA 0.329 4.669 4.340 -0.000 0.000 0.267 92 Q C 0.307 176.275 176.000 -0.054 0.000 1.006 92 Q CA -0.537 55.215 55.803 -0.085 0.000 0.818 92 Q CB 1.326 29.784 28.738 -0.468 0.000 1.276 92 Q HN 0.425 nan 8.270 nan 0.000 0.450 93 T N -0.597 114.063 114.554 0.177 0.000 3.284 93 T HA 0.419 4.769 4.350 -0.000 0.000 0.249 93 T C -0.228 174.669 174.700 0.327 0.000 0.944 93 T CA -0.284 61.934 62.100 0.197 0.000 0.919 93 T CB -0.792 68.198 68.868 0.204 0.000 1.089 93 T HN 0.457 nan 8.240 nan 0.000 0.576 94 F N -1.127 118.923 119.950 0.166 0.000 2.779 94 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 94 F C -1.624 174.299 175.800 0.205 0.000 1.164 94 F CA -2.443 55.607 58.000 0.083 0.000 0.924 94 F CB 0.830 39.744 39.000 -0.144 0.000 1.348 94 F HN 0.113 nan 8.300 nan 0.000 0.467 95 Y N -1.799 118.385 120.300 -0.193 0.000 2.725 95 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 95 Y C -2.430 173.275 175.900 -0.326 0.000 1.242 95 Y CA -2.433 55.453 58.100 -0.356 0.000 1.059 95 Y CB 0.749 39.066 38.460 -0.239 0.000 1.306 95 Y HN 0.602 nan 8.280 nan 0.000 0.454 96 Y N 1.265 121.732 120.300 0.278 0.000 2.331 96 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 96 Y C 0.309 176.367 175.900 0.263 0.000 0.976 96 Y CA -0.949 57.230 58.100 0.131 0.000 1.137 96 Y CB 1.655 40.067 38.460 -0.081 0.000 1.172 96 Y HN 0.885 nan 8.280 nan 0.000 0.478 97 A N 3.629 126.666 122.820 0.362 0.000 2.366 97 A HA 0.667 4.987 4.320 -0.000 0.000 0.272 97 A C -0.212 177.601 177.584 0.381 0.000 1.135 97 A CA -0.373 51.876 52.037 0.354 0.000 0.804 97 A CB -0.119 19.054 19.000 0.289 0.000 1.064 97 A HN 0.773 nan 8.150 nan 0.000 0.499 98 V N -1.018 119.106 119.914 0.350 0.000 3.102 98 V HA 0.942 5.062 4.120 -0.000 0.000 0.312 98 V C -0.071 176.222 176.094 0.331 0.000 1.135 98 V CA -0.533 61.961 62.300 0.324 0.000 1.022 98 V CB 1.654 33.640 31.823 0.272 0.000 1.056 98 V HN 1.622 nan 8.190 nan 0.000 0.436 99 A N 2.144 125.138 122.820 0.289 0.000 2.277 99 A HA 0.792 5.111 4.320 -0.000 0.000 0.318 99 A C -0.427 177.207 177.584 0.084 0.000 1.339 99 A CA -0.557 51.608 52.037 0.213 0.000 0.875 99 A CB 0.627 19.828 19.000 0.335 0.000 1.158 99 A HN 1.193 nan 8.150 nan 0.000 0.514 100 V N 2.991 122.926 119.914 0.035 0.000 2.686 100 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 100 V C 0.436 176.553 176.094 0.039 0.000 1.057 100 V CA -0.076 62.270 62.300 0.078 0.000 1.012 100 V CB 1.160 33.072 31.823 0.149 0.000 1.006 100 V HN 1.054 nan 8.190 nan 0.000 0.477 101 V N 1.042 121.001 119.914 0.075 0.000 3.206 101 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 101 V C -0.818 175.263 176.094 -0.022 0.000 1.257 101 V CA -1.360 60.937 62.300 -0.006 0.000 1.057 101 V CB 2.082 33.800 31.823 -0.175 0.000 1.075 101 V HN 0.723 nan 8.190 nan 0.000 0.443 102 K N 1.365 121.678 120.400 -0.144 0.000 2.205 102 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 102 K C -0.186 176.270 176.600 -0.240 0.000 1.027 102 K CA -0.568 55.513 56.287 -0.344 0.000 0.932 102 K CB 1.437 33.739 32.500 -0.329 0.000 1.032 102 K HN 0.804 nan 8.250 nan 0.000 0.466 103 K N 2.493 122.742 120.400 -0.253 0.000 2.527 103 K HA -0.160 4.160 4.320 -0.000 0.000 0.278 103 K C -0.483 176.043 176.600 -0.124 0.000 0.981 103 K CA 0.616 56.811 56.287 -0.153 0.000 1.009 103 K CB 0.264 32.692 32.500 -0.121 0.000 0.895 103 K HN 0.621 nan 8.250 nan 0.000 0.493 104 D N 1.631 121.974 120.400 -0.096 0.000 2.945 104 D HA -0.180 4.460 4.640 -0.000 0.000 0.225 104 D C 0.686 176.961 176.300 -0.042 0.000 1.158 104 D CA 1.394 55.356 54.000 -0.063 0.000 0.805 104 D CB -1.478 39.292 40.800 -0.050 0.000 1.098 104 D HN 0.659 nan 8.370 nan 0.000 0.426 105 S N -0.617 115.048 115.700 -0.058 0.000 2.428 105 S HA 0.190 4.660 4.470 -0.000 0.000 0.230 105 S C 1.664 176.367 174.600 0.171 0.000 1.014 105 S CA 1.054 59.289 58.200 0.059 0.000 0.957 105 S CB 0.390 63.653 63.200 0.105 0.000 0.784 105 S HN 1.196 nan 8.310 nan 0.000 0.499 106 G N 1.371 110.202 108.800 0.053 0.000 2.370 106 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.268 106 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.268 106 G C -0.354 174.720 174.900 0.289 0.000 1.122 106 G CA -0.177 44.996 45.100 0.123 0.000 0.963 106 G HN 1.453 nan 8.290 nan 0.000 0.500 107 F N -2.549 117.403 119.950 0.003 0.000 2.704 107 F HA 0.720 5.247 4.527 -0.000 0.000 0.312 107 F C -0.624 175.196 175.800 0.033 0.000 1.108 107 F CA -1.604 56.406 58.000 0.017 0.000 1.005 107 F CB 0.532 39.542 39.000 0.018 0.000 1.277 107 F HN 0.164 nan 8.300 nan 0.000 0.445 108 Q N 2.154 122.031 119.800 0.129 0.000 2.293 108 Q HA 0.412 4.752 4.340 -0.000 0.000 0.216 108 Q C 0.975 177.092 176.000 0.195 0.000 1.003 108 Q CA -0.899 54.944 55.803 0.065 0.000 0.995 108 Q CB 1.360 30.133 28.738 0.058 0.000 1.172 108 Q HN 1.038 nan 8.270 nan 0.000 0.518 109 M N 1.972 121.667 119.600 0.158 0.000 2.065 109 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 109 M C 1.174 177.606 176.300 0.221 0.000 1.069 109 M CA 2.215 57.643 55.300 0.213 0.000 1.110 109 M CB -0.527 32.164 32.600 0.153 0.000 1.328 109 M HN 0.700 nan 8.290 nan 0.000 0.405 110 N N -0.232 118.561 118.700 0.156 0.000 2.666 110 N HA -0.144 4.595 4.740 -0.000 0.000 0.194 110 N C 0.102 175.706 175.510 0.156 0.000 1.220 110 N CA 0.805 53.939 53.050 0.139 0.000 0.928 110 N CB -0.605 37.935 38.487 0.089 0.000 0.997 110 N HN 0.632 nan 8.380 nan 0.000 0.447 111 Q N -0.456 119.464 119.800 0.201 0.000 2.106 111 Q HA 0.346 4.686 4.340 -0.000 0.000 0.273 111 Q C 0.663 176.751 176.000 0.146 0.000 0.853 111 Q CA -0.153 55.746 55.803 0.160 0.000 1.118 111 Q CB 0.488 29.335 28.738 0.181 0.000 1.240 111 Q HN 0.274 nan 8.270 nan 0.000 0.445 112 L N -0.031 121.319 121.223 0.212 0.000 2.270 112 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 112 L C 1.265 177.976 176.870 -0.264 0.000 1.104 112 L CA 0.334 55.293 54.840 0.200 0.000 0.804 112 L CB 0.039 42.444 42.059 0.577 0.000 0.937 112 L HN 0.260 nan 8.230 nan 0.000 0.450 113 R N 0.581 120.660 120.500 -0.703 0.000 2.537 113 R HA 0.059 4.399 4.340 -0.000 0.000 0.281 113 R C 1.042 176.976 176.300 -0.609 0.000 0.988 113 R CA 1.109 56.386 56.100 -1.372 0.000 1.077 113 R CB 0.174 29.934 30.300 -0.900 0.000 0.932 113 R HN 0.316 nan 8.270 nan 0.000 0.409 114 G N 2.785 111.283 108.800 -0.503 0.000 2.217 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 114 G C -0.078 174.724 174.900 -0.163 0.000 0.990 114 G CA 0.197 45.148 45.100 -0.248 0.000 0.627 114 G HN 0.537 nan 8.290 nan 0.000 0.522 115 K N 0.471 120.789 120.400 -0.137 0.000 2.127 115 K HA 0.576 4.896 4.320 -0.000 0.000 0.240 115 K C 0.412 177.031 176.600 0.031 0.000 1.024 115 K CA -0.291 55.919 56.287 -0.127 0.000 0.918 115 K CB 0.541 32.886 32.500 -0.258 0.000 1.108 115 K HN 0.274 nan 8.250 nan 0.000 0.485 116 K N 0.833 121.175 120.400 -0.096 0.000 2.206 116 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 116 K C -0.517 175.891 176.600 -0.321 0.000 0.967 116 K CA -0.405 55.799 56.287 -0.139 0.000 0.844 116 K CB 1.439 33.876 32.500 -0.104 0.000 1.099 116 K HN 0.626 nan 8.250 nan 0.000 0.441 117 S N 0.754 116.141 115.700 -0.522 0.000 2.472 117 S HA 0.432 4.902 4.470 -0.000 0.000 0.303 117 S C -0.366 173.934 174.600 -0.499 0.000 1.099 117 S CA -0.888 56.882 58.200 -0.717 0.000 1.077 117 S CB 0.882 63.305 63.200 -1.294 0.000 1.031 117 S HN 0.548 nan 8.310 nan 0.000 0.487 118 c N 4.640 122.911 118.600 -0.550 0.000 2.264 118 c HA 0.548 5.118 4.570 -0.000 0.000 0.322 118 c C 0.096 173.987 174.090 -0.331 0.000 1.210 118 c CA -0.645 55.477 56.329 -0.344 0.000 1.539 118 c CB -1.210 41.119 42.510 -0.302 0.000 2.167 118 c HN 0.858 nan 8.230 nan 0.000 0.463 119 H N 1.367 120.522 119.070 0.142 0.000 2.533 119 H HA 0.265 4.821 4.556 -0.000 0.000 0.343 119 H C 1.192 176.609 175.328 0.148 0.000 1.160 119 H CA 0.034 56.236 56.048 0.256 0.000 1.218 119 H CB 1.663 31.651 29.762 0.377 0.000 1.566 119 H HN 0.672 nan 8.280 nan 0.000 0.522 120 T N 0.137 114.823 114.554 0.221 0.000 2.737 120 T HA 0.104 4.453 4.350 -0.000 0.000 0.265 120 T C 1.020 175.675 174.700 -0.074 0.000 1.038 120 T CA 0.740 62.819 62.100 -0.036 0.000 1.144 120 T CB 0.028 68.779 68.868 -0.196 0.000 0.866 120 T HN 0.750 nan 8.240 nan 0.000 0.434 121 G N 0.396 109.233 108.800 0.063 0.000 2.556 121 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 121 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 121 G C -1.794 173.108 174.900 0.004 0.000 1.516 121 G CA -0.933 44.197 45.100 0.050 0.000 0.824 121 G HN 0.481 nan 8.290 nan 0.000 0.535 122 L N 1.654 122.786 121.223 -0.152 0.000 2.477 122 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 122 L C 1.455 178.078 176.870 -0.411 0.000 1.157 122 L CA 2.281 56.771 54.840 -0.583 0.000 0.889 122 L CB 0.554 42.262 42.059 -0.585 0.000 1.158 122 L HN 2.139 nan 8.230 nan 0.000 0.473 123 G N 2.922 111.416 108.800 -0.510 0.000 2.175 123 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 123 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 123 G C 0.305 175.256 174.900 0.084 0.000 0.982 123 G CA 0.079 45.122 45.100 -0.095 0.000 0.641 123 G HN 1.200 nan 8.290 nan 0.000 0.527 124 A N 0.326 123.218 122.820 0.119 0.000 2.316 124 A HA 0.849 5.169 4.320 -0.000 0.000 0.284 124 A C 1.534 179.294 177.584 0.294 0.000 1.115 124 A CA 1.044 53.173 52.037 0.155 0.000 0.812 124 A CB 0.757 19.802 19.000 0.074 0.000 1.064 124 A HN 0.842 nan 8.150 nan 0.000 0.489 125 S N 1.599 117.488 115.700 0.314 0.000 2.398 125 S HA -0.210 4.260 4.470 -0.000 0.000 0.220 125 S C 2.283 177.072 174.600 0.316 0.000 1.038 125 S CA 1.937 60.349 58.200 0.354 0.000 1.080 125 S CB -0.609 62.737 63.200 0.244 0.000 1.039 125 S HN 1.121 nan 8.310 nan 0.000 0.419 126 A N 0.959 123.997 122.820 0.364 0.000 1.969 126 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 126 A C 2.215 180.030 177.584 0.385 0.000 1.169 126 A CA 1.619 53.885 52.037 0.383 0.000 0.635 126 A CB -1.082 18.234 19.000 0.527 0.000 0.810 126 A HN 0.558 nan 8.150 nan 0.000 0.445 127 G N -3.264 105.769 108.800 0.387 0.000 2.777 127 G HA2 0.091 4.051 3.960 -0.000 0.000 0.211 127 G HA3 0.091 4.051 3.960 -0.000 0.000 0.211 127 G C 1.087 176.314 174.900 0.544 0.000 1.149 127 G CA 0.813 46.191 45.100 0.464 0.000 0.785 127 G HN 0.611 nan 8.290 nan 0.000 0.536 128 W N -0.272 121.119 121.300 0.153 0.000 5.276 128 W HA 0.059 4.719 4.660 -0.000 0.000 0.176 128 W C 1.226 177.747 176.519 0.003 0.000 1.298 128 W CA 0.204 57.578 57.345 0.049 0.000 2.054 128 W CB -0.385 29.084 29.460 0.015 0.000 0.717 128 W HN 0.067 nan 8.180 nan 0.000 1.057 129 N N 1.729 120.607 118.700 0.297 0.000 2.061 129 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 129 N C 1.538 177.029 175.510 -0.031 0.000 1.030 129 N CA 2.473 55.593 53.050 0.117 0.000 0.856 129 N CB -0.703 37.882 38.487 0.164 0.000 1.023 129 N HN 0.096 nan 8.380 nan 0.000 0.424 130 I N 1.173 121.770 120.570 0.045 0.000 2.193 130 I HA -0.097 4.072 4.170 -0.000 0.000 0.240 130 I C -0.710 175.343 176.117 -0.107 0.000 1.084 130 I CA 1.110 62.418 61.300 0.013 0.000 1.365 130 I CB -2.312 35.756 38.000 0.114 0.000 1.064 130 I HN 0.095 nan 8.210 nan 0.000 0.410 131 P HA -0.115 nan 4.420 nan 0.000 0.217 131 P C 1.816 178.848 177.300 -0.448 0.000 1.150 131 P CA 1.418 64.250 63.100 -0.446 0.000 0.832 131 P CB 0.043 31.112 31.700 -1.052 0.000 0.787 132 I N -0.222 120.042 120.570 -0.511 0.000 2.716 132 I HA 0.010 4.180 4.170 -0.000 0.000 0.259 132 I C 2.600 178.520 176.117 -0.327 0.000 1.172 132 I CA 1.026 61.995 61.300 -0.552 0.000 1.478 132 I CB -2.100 35.283 38.000 -1.028 0.000 1.104 132 I HN -0.015 nan 8.210 nan 0.000 0.439 133 G N 1.082 109.727 108.800 -0.258 0.000 2.402 133 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 133 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 133 G C 1.797 176.628 174.900 -0.115 0.000 1.162 133 G CA 0.275 45.273 45.100 -0.169 0.000 0.777 133 G HN 0.309 nan 8.290 nan 0.000 0.539 134 L N -0.235 120.912 121.223 -0.126 0.000 2.141 134 L HA 0.127 4.467 4.340 -0.000 0.000 0.209 134 L C 2.176 178.980 176.870 -0.111 0.000 1.094 134 L CA 0.508 55.293 54.840 -0.091 0.000 0.763 134 L CB -0.111 41.907 42.059 -0.068 0.000 0.908 134 L HN 0.158 nan 8.230 nan 0.000 0.437 135 L N -2.002 119.106 121.223 -0.192 0.000 2.653 135 L HA -0.016 4.324 4.340 -0.000 0.000 0.231 135 L C 1.863 178.510 176.870 -0.372 0.000 1.153 135 L CA -0.283 54.369 54.840 -0.314 0.000 0.933 135 L CB -0.346 41.435 42.059 -0.463 0.000 1.175 135 L HN 0.134 nan 8.230 nan 0.000 0.473 136 Y N 0.868 120.978 120.300 -0.317 0.000 2.040 136 Y HA -0.379 4.171 4.550 -0.000 0.000 0.275 136 Y C 2.446 178.193 175.900 -0.254 0.000 1.171 136 Y CA 2.012 59.943 58.100 -0.282 0.000 1.123 136 Y CB -0.324 38.014 38.460 -0.203 0.000 0.963 136 Y HN 0.212 nan 8.280 nan 0.000 0.493 137 c N 0.477 118.930 118.600 -0.244 0.000 2.500 137 c HA -0.066 4.504 4.570 -0.000 0.000 0.273 137 c C 2.188 176.116 174.090 -0.269 0.000 1.428 137 c CA 0.590 56.761 56.329 -0.262 0.000 1.766 137 c CB -1.025 41.444 42.510 -0.068 0.000 1.817 137 c HN 0.565 nan 8.230 nan 0.000 0.543 138 D N 1.030 121.238 120.400 -0.320 0.000 2.224 138 D HA 0.049 4.689 4.640 -0.000 0.000 0.205 138 D C 0.855 176.947 176.300 -0.346 0.000 0.965 138 D CA 0.504 54.339 54.000 -0.274 0.000 0.852 138 D CB -0.128 40.481 40.800 -0.319 0.000 0.947 138 D HN 0.456 nan 8.370 nan 0.000 0.494 139 L N 2.739 123.610 121.223 -0.586 0.000 2.483 139 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 139 L C -1.835 174.895 176.870 -0.234 0.000 1.213 139 L CA -1.269 53.288 54.840 -0.473 0.000 0.843 139 L CB -0.165 41.554 42.059 -0.567 0.000 1.107 139 L HN -0.095 nan 8.230 nan 0.000 0.487 140 P HA 0.120 nan 4.420 nan 0.000 0.274 140 P C -1.029 176.218 177.300 -0.089 0.000 1.231 140 P CA -0.397 62.669 63.100 -0.057 0.000 0.790 140 P CB 0.800 32.501 31.700 0.003 0.000 0.951 141 E N 1.927 122.087 120.200 -0.065 0.000 2.277 141 E HA 0.355 4.705 4.350 -0.000 0.000 0.274 141 E C -1.605 174.983 176.600 -0.021 0.000 1.022 141 E CA -1.731 54.636 56.400 -0.055 0.000 0.853 141 E CB 0.058 29.731 29.700 -0.045 0.000 1.086 141 E HN 0.476 nan 8.360 nan 0.000 0.397 142 P HA 0.129 nan 4.420 nan 0.000 0.275 142 P C -0.292 176.989 177.300 -0.031 0.000 1.228 142 P CA -0.212 62.881 63.100 -0.011 0.000 0.786 142 P CB 1.102 32.811 31.700 0.016 0.000 0.927 143 R N 0.342 120.811 120.500 -0.052 0.000 2.280 143 R HA 0.107 4.447 4.340 -0.000 0.000 0.195 143 R C 0.346 176.651 176.300 0.009 0.000 0.935 143 R CA 0.185 56.228 56.100 -0.096 0.000 1.033 143 R CB 0.105 30.247 30.300 -0.264 0.000 0.964 143 R HN 0.321 nan 8.270 nan 0.000 0.489 144 K N 1.984 122.411 120.400 0.045 0.000 2.274 144 K HA 0.250 4.570 4.320 -0.000 0.000 0.262 144 K C -2.364 174.277 176.600 0.069 0.000 0.961 144 K CA -2.404 53.925 56.287 0.071 0.000 0.833 144 K CB 1.198 33.746 32.500 0.080 0.000 1.102 144 K HN -0.147 nan 8.250 nan 0.000 0.436 145 P HA 0.012 nan 4.420 nan 0.000 0.275 145 P C 0.556 177.860 177.300 0.007 0.000 1.227 145 P CA -0.494 62.644 63.100 0.065 0.000 0.781 145 P CB 1.020 32.789 31.700 0.114 0.000 0.906 146 L N 3.417 124.664 121.223 0.041 0.000 2.021 146 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 146 L C 2.168 179.039 176.870 0.001 0.000 1.074 146 L CA 2.127 57.007 54.840 0.067 0.000 0.760 146 L CB -1.170 40.998 42.059 0.182 0.000 0.889 146 L HN 0.367 nan 8.230 nan 0.000 0.433 147 E N -0.420 119.689 120.200 -0.153 0.000 2.086 147 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 147 E C 2.199 178.558 176.600 -0.402 0.000 1.012 147 E CA 1.867 58.017 56.400 -0.417 0.000 0.812 147 E CB -0.248 28.638 29.700 -1.356 0.000 0.743 147 E HN 0.305 nan 8.360 nan 0.000 0.453 148 K N 0.204 120.368 120.400 -0.393 0.000 2.103 148 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 148 K C 1.784 178.404 176.600 0.034 0.000 1.052 148 K CA 1.218 57.486 56.287 -0.030 0.000 0.945 148 K CB -0.372 32.218 32.500 0.150 0.000 0.722 148 K HN 0.125 nan 8.250 nan 0.000 0.443 149 A N -0.053 122.762 122.820 -0.007 0.000 1.969 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 149 A C 2.189 179.774 177.584 0.001 0.000 1.169 149 A CA 1.583 53.609 52.037 -0.019 0.000 0.635 149 A CB -0.510 18.436 19.000 -0.090 0.000 0.810 149 A HN 0.111 nan 8.150 nan 0.000 0.445 150 V N -0.405 119.525 119.914 0.027 0.000 2.453 150 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 150 V C 2.984 179.252 176.094 0.290 0.000 1.048 150 V CA 1.626 63.990 62.300 0.107 0.000 1.049 150 V CB -0.987 30.911 31.823 0.124 0.000 0.672 150 V HN 0.583 nan 8.190 nan 0.000 0.457 151 A N 0.478 123.442 122.820 0.240 0.000 1.969 151 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 151 A C 2.040 179.759 177.584 0.224 0.000 1.169 151 A CA 1.844 54.043 52.037 0.270 0.000 0.635 151 A CB -0.509 18.631 19.000 0.234 0.000 0.810 151 A HN 0.594 nan 8.150 nan 0.000 0.445 152 N N -1.159 117.638 118.700 0.162 0.000 2.250 152 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 152 N C 1.418 176.986 175.510 0.097 0.000 1.017 152 N CA 1.159 54.277 53.050 0.114 0.000 0.866 152 N CB -0.546 37.990 38.487 0.081 0.000 0.985 152 N HN 0.511 nan 8.380 nan 0.000 0.429 153 F N 1.070 120.961 119.950 -0.099 0.000 2.102 153 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 153 F C 0.539 176.197 175.800 -0.237 0.000 1.105 153 F CA 0.859 58.707 58.000 -0.253 0.000 1.239 153 F CB -0.222 38.490 39.000 -0.479 0.000 0.991 153 F HN -0.227 nan 8.300 nan 0.000 0.474 154 F N -0.190 119.793 119.950 0.054 0.000 2.348 154 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 154 F C 1.389 177.167 175.800 -0.037 0.000 1.175 154 F CA -0.333 57.640 58.000 -0.045 0.000 1.080 154 F CB 0.356 39.435 39.000 0.133 0.000 1.341 154 F HN -0.156 nan 8.300 nan 0.000 0.518 155 S N -0.478 115.330 115.700 0.179 0.000 2.525 155 S HA 0.629 5.098 4.470 -0.000 0.000 0.242 155 S C -0.143 174.511 174.600 0.090 0.000 1.164 155 S CA -0.064 58.185 58.200 0.083 0.000 1.154 155 S CB -0.352 62.852 63.200 0.008 0.000 0.875 155 S HN 1.318 nan 8.310 nan 0.000 0.482 156 G N 0.285 109.171 108.800 0.144 0.000 2.957 156 G HA2 0.315 4.275 3.960 -0.000 0.000 0.636 156 G HA3 0.315 4.275 3.960 -0.000 0.000 0.636 156 G C -0.792 174.166 174.900 0.096 0.000 1.401 156 G CA -0.585 44.582 45.100 0.112 0.000 0.941 156 G HN 0.473 nan 8.290 nan 0.000 0.610 157 S N -0.968 114.815 115.700 0.138 0.000 2.806 157 S HA 0.840 5.310 4.470 -0.000 0.000 0.306 157 S C -0.864 173.840 174.600 0.173 0.000 1.167 157 S CA -0.203 58.078 58.200 0.135 0.000 0.847 157 S CB 2.106 65.472 63.200 0.276 0.000 1.216 157 S HN 1.926 nan 8.310 nan 0.000 0.532 158 c N 2.042 120.778 118.600 0.227 0.000 2.660 158 c HA 0.795 5.364 4.570 -0.000 0.000 0.336 158 c C -0.656 173.645 174.090 0.352 0.000 1.058 158 c CA -0.279 56.196 56.329 0.243 0.000 1.368 158 c CB -0.922 41.700 42.510 0.187 0.000 1.884 158 c HN 0.881 nan 8.230 nan 0.000 0.454 159 A N 7.377 130.385 122.820 0.314 0.000 2.664 159 A HA 0.690 5.010 4.320 -0.000 0.000 0.338 159 A C -2.730 174.959 177.584 0.174 0.000 1.280 159 A CA -1.172 51.024 52.037 0.265 0.000 0.809 159 A CB 0.164 19.259 19.000 0.159 0.000 1.114 159 A HN 0.681 nan 8.150 nan 0.000 0.479 160 P HA 0.154 nan 4.420 nan 0.000 0.263 160 P C 0.481 177.899 177.300 0.196 0.000 1.175 160 P CA 0.561 63.820 63.100 0.265 0.000 0.761 160 P CB 0.187 32.157 31.700 0.451 0.000 0.794 161 c N 0.921 119.624 118.600 0.173 0.000 5.461 161 c HA -0.113 4.457 4.570 -0.000 0.000 0.227 161 c C 1.152 175.288 174.090 0.078 0.000 1.350 161 c CA 0.196 56.608 56.329 0.138 0.000 1.285 161 c CB -2.462 40.179 42.510 0.217 0.000 2.111 161 c HN 0.794 nan 8.230 nan 0.000 0.625 162 A N 0.995 123.855 122.820 0.066 0.000 2.371 162 A HA 0.478 4.798 4.320 -0.000 0.000 0.257 162 A C 0.227 177.898 177.584 0.145 0.000 1.089 162 A CA 0.603 52.697 52.037 0.093 0.000 0.794 162 A CB 0.219 19.276 19.000 0.093 0.000 1.029 162 A HN 0.495 nan 8.150 nan 0.000 0.488 163 D N 2.090 122.606 120.400 0.193 0.000 2.342 163 D HA 0.160 4.800 4.640 -0.000 0.000 0.260 163 D C 1.370 177.704 176.300 0.056 0.000 1.278 163 D CA 0.732 54.777 54.000 0.074 0.000 0.910 163 D CB 0.859 41.643 40.800 -0.027 0.000 1.079 163 D HN 0.532 nan 8.370 nan 0.000 0.496 164 G N 3.043 111.874 108.800 0.052 0.000 2.509 164 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 164 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 164 G C 1.354 176.251 174.900 -0.004 0.000 1.124 164 G CA 0.717 45.851 45.100 0.057 0.000 0.776 164 G HN 0.525 nan 8.290 nan 0.000 0.547 165 T N 0.468 114.982 114.554 -0.066 0.000 2.942 165 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 165 T C 1.694 176.283 174.700 -0.185 0.000 1.062 165 T CA 1.115 63.158 62.100 -0.095 0.000 1.139 165 T CB 0.007 68.821 68.868 -0.090 0.000 0.883 165 T HN 0.200 nan 8.240 nan 0.000 0.468 166 D N 0.328 120.493 120.400 -0.391 0.000 2.301 166 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 166 D C -0.223 175.648 176.300 -0.716 0.000 0.979 166 D CA 0.644 54.211 54.000 -0.722 0.000 0.874 166 D CB 0.219 40.247 40.800 -1.287 0.000 0.968 166 D HN 0.405 nan 8.370 nan 0.000 0.510 167 F N 0.852 120.838 119.950 0.059 0.000 2.564 167 F HA 0.283 4.809 4.527 -0.000 0.000 0.329 167 F C -1.701 174.150 175.800 0.086 0.000 1.458 167 F CA -2.323 55.725 58.000 0.080 0.000 1.117 167 F CB 1.079 40.136 39.000 0.095 0.000 1.383 167 F HN -0.228 nan 8.300 nan 0.000 0.571 168 P HA -0.278 nan 4.420 nan 0.000 0.217 168 P C 1.257 178.652 177.300 0.159 0.000 1.158 168 P CA 1.737 64.917 63.100 0.133 0.000 0.887 168 P CB 0.395 32.149 31.700 0.090 0.000 0.792 169 Q N -0.844 119.064 119.800 0.180 0.000 2.364 169 Q HA -0.044 4.296 4.340 -0.000 0.000 0.209 169 Q C 2.220 178.346 176.000 0.210 0.000 0.977 169 Q CA 0.719 56.629 55.803 0.178 0.000 0.885 169 Q CB -0.371 28.475 28.738 0.179 0.000 0.941 169 Q HN 0.399 nan 8.270 nan 0.000 0.464 170 L N -1.070 120.299 121.223 0.243 0.000 2.554 170 L HA -0.062 4.278 4.340 -0.000 0.000 0.226 170 L C 1.284 178.287 176.870 0.222 0.000 1.137 170 L CA 0.162 55.157 54.840 0.258 0.000 0.863 170 L CB 0.256 42.477 42.059 0.270 0.000 0.985 170 L HN 0.256 nan 8.230 nan 0.000 0.451 171 c N -1.779 116.933 118.600 0.187 0.000 3.255 171 c HA 0.084 4.654 4.570 -0.000 0.000 0.282 171 c C 2.184 176.359 174.090 0.142 0.000 1.441 171 c CA -0.628 55.798 56.329 0.162 0.000 1.785 171 c CB -0.283 42.309 42.510 0.136 0.000 2.583 171 c HN 0.481 nan 8.230 nan 0.000 0.615 172 Q N 0.784 120.667 119.800 0.137 0.000 2.181 172 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 172 Q C 1.537 177.604 176.000 0.111 0.000 0.980 172 Q CA 1.403 57.273 55.803 0.112 0.000 0.862 172 Q CB 0.098 28.898 28.738 0.103 0.000 0.905 172 Q HN 0.510 nan 8.270 nan 0.000 0.429 173 L N -0.714 120.586 121.223 0.128 0.000 2.477 173 L HA 0.070 4.410 4.340 -0.000 0.000 0.220 173 L C 0.623 177.651 176.870 0.263 0.000 1.106 173 L CA 0.404 55.329 54.840 0.142 0.000 0.851 173 L CB 0.643 42.739 42.059 0.062 0.000 0.994 173 L HN 0.433 nan 8.230 nan 0.000 0.462 174 c N -3.372 115.368 118.600 0.233 0.000 3.384 174 c HA 0.493 5.063 4.570 -0.000 0.000 0.294 174 c C -2.702 171.476 174.090 0.146 0.000 1.062 174 c CA -2.277 54.191 56.329 0.232 0.000 1.325 174 c CB -0.233 42.471 42.510 0.324 0.000 1.793 174 c HN 0.020 nan 8.230 nan 0.000 0.563 175 P HA 0.276 nan 4.420 nan 0.000 0.261 175 P C 1.317 178.658 177.300 0.067 0.000 1.165 175 P CA 2.880 66.028 63.100 0.079 0.000 0.759 175 P CB 0.253 31.987 31.700 0.057 0.000 0.772 176 G N 2.543 111.383 108.800 0.068 0.000 2.234 176 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.235 176 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.235 176 G C 0.560 175.502 174.900 0.070 0.000 0.997 176 G CA -0.202 44.930 45.100 0.054 0.000 0.623 176 G HN 0.670 nan 8.290 nan 0.000 0.514 177 c N 1.026 119.687 118.600 0.102 0.000 4.028 177 c HA -0.005 4.565 4.570 -0.000 0.000 0.300 177 c C 1.864 176.020 174.090 0.111 0.000 1.399 177 c CA 0.526 56.933 56.329 0.130 0.000 2.051 177 c CB -2.071 40.518 42.510 0.131 0.000 1.318 177 c HN 2.034 nan 8.230 nan 0.000 0.696 178 G N -0.180 108.669 108.800 0.083 0.000 2.265 178 G HA2 0.211 4.171 3.960 -0.000 0.000 0.240 178 G HA3 0.211 4.171 3.960 -0.000 0.000 0.240 178 G C 0.556 175.464 174.900 0.013 0.000 1.270 178 G CA 0.485 45.599 45.100 0.024 0.000 0.901 178 G HN 1.031 nan 8.290 nan 0.000 0.507 179 c N 3.811 122.376 118.600 -0.058 0.000 2.365 179 c HA 0.675 5.245 4.570 -0.000 0.000 0.386 179 c C 0.955 174.697 174.090 -0.580 0.000 1.357 179 c CA 0.051 56.328 56.329 -0.087 0.000 1.747 179 c CB -2.840 39.713 42.510 0.072 0.000 2.487 179 c HN 1.017 nan 8.230 nan 0.000 0.585 180 S N -1.387 113.641 115.700 -1.121 0.000 2.643 180 S HA 0.222 4.692 4.470 -0.000 0.000 0.266 180 S C 0.642 174.718 174.600 -0.873 0.000 1.130 180 S CA 0.363 57.807 58.200 -1.259 0.000 0.817 180 S CB 0.377 63.305 63.200 -0.454 0.000 1.107 180 S HN 0.512 nan 8.310 nan 0.000 0.471 181 T N 0.022 114.389 114.554 -0.312 0.000 2.996 181 T HA -0.030 4.319 4.350 -0.000 0.000 0.271 181 T C 1.754 176.527 174.700 0.121 0.000 1.126 181 T CA 1.363 63.542 62.100 0.132 0.000 1.103 181 T CB -0.886 68.202 68.868 0.367 0.000 0.870 181 T HN 0.540 nan 8.240 nan 0.000 0.528 182 L N 0.720 121.936 121.223 -0.013 0.000 2.191 182 L HA 0.012 4.352 4.340 -0.000 0.000 0.212 182 L C 1.406 178.281 176.870 0.009 0.000 1.103 182 L CA 0.676 55.512 54.840 -0.006 0.000 0.769 182 L CB -0.572 41.449 42.059 -0.064 0.000 0.908 182 L HN 0.331 nan 8.230 nan 0.000 0.438 183 N N 0.663 119.368 118.700 0.008 0.000 2.420 183 N HA -0.011 4.729 4.740 -0.000 0.000 0.249 183 N C 0.897 176.475 175.510 0.114 0.000 1.033 183 N CA -0.134 52.948 53.050 0.053 0.000 0.944 183 N CB 1.238 39.790 38.487 0.109 0.000 1.113 183 N HN 0.228 nan 8.380 nan 0.000 0.502 184 Q N 2.967 122.762 119.800 -0.007 0.000 2.364 184 Q HA -0.113 4.227 4.340 -0.000 0.000 0.207 184 Q C -0.214 175.871 176.000 0.142 0.000 0.970 184 Q CA 1.332 57.129 55.803 -0.011 0.000 0.888 184 Q CB -0.127 28.498 28.738 -0.189 0.000 0.951 184 Q HN 0.560 nan 8.270 nan 0.000 0.469 185 Y N -0.134 120.259 120.300 0.155 0.000 2.607 185 Y HA 0.294 4.844 4.550 -0.000 0.000 0.266 185 Y C -0.412 175.598 175.900 0.183 0.000 1.178 185 Y CA -2.051 56.131 58.100 0.137 0.000 1.226 185 Y CB -0.184 38.336 38.460 0.101 0.000 1.144 185 Y HN 0.152 nan 8.280 nan 0.000 0.528 186 F N 0.928 121.002 119.950 0.206 0.000 2.396 186 F HA 0.606 5.132 4.527 -0.000 0.000 0.343 186 F C 0.833 176.699 175.800 0.111 0.000 1.104 186 F CA 0.460 58.546 58.000 0.144 0.000 1.161 186 F CB 0.508 39.578 39.000 0.117 0.000 1.146 186 F HN 0.273 nan 8.300 nan 0.000 0.522 187 G N 4.474 112.789 108.800 -0.808 0.000 2.728 187 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.294 187 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.294 187 G C -0.226 174.502 174.900 -0.287 0.000 1.342 187 G CA -0.078 44.602 45.100 -0.700 0.000 0.866 187 G HN 0.756 nan 8.290 nan 0.000 0.534 188 Y N 0.511 120.746 120.300 -0.109 0.000 2.036 188 Y HA -0.073 4.477 4.550 -0.000 0.000 0.273 188 Y C 3.470 179.372 175.900 0.003 0.000 1.135 188 Y CA 2.503 60.570 58.100 -0.055 0.000 1.106 188 Y CB -1.003 37.386 38.460 -0.119 0.000 0.976 188 Y HN 0.464 nan 8.280 nan 0.000 0.483 189 S N -0.259 115.554 115.700 0.189 0.000 2.442 189 S HA -0.134 4.335 4.470 -0.000 0.000 0.236 189 S C 2.240 176.969 174.600 0.215 0.000 1.007 189 S CA 0.937 59.239 58.200 0.170 0.000 0.965 189 S CB -0.871 62.390 63.200 0.103 0.000 0.773 189 S HN 0.663 nan 8.310 nan 0.000 0.504 190 G N 1.207 110.113 108.800 0.177 0.000 2.394 190 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 190 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 190 G C 1.516 176.532 174.900 0.193 0.000 1.165 190 G CA 0.633 45.876 45.100 0.238 0.000 0.784 190 G HN 0.554 nan 8.290 nan 0.000 0.535 191 A N 0.171 123.059 122.820 0.113 0.000 1.969 191 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 191 A C 2.106 179.687 177.584 -0.005 0.000 1.169 191 A CA 1.334 53.388 52.037 0.028 0.000 0.635 191 A CB -0.454 18.581 19.000 0.059 0.000 0.810 191 A HN 0.367 nan 8.150 nan 0.000 0.445 192 F N 0.628 120.546 119.950 -0.053 0.000 2.163 192 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 192 F C 2.093 177.842 175.800 -0.085 0.000 1.094 192 F CA 1.940 59.887 58.000 -0.087 0.000 1.290 192 F CB -0.146 38.797 39.000 -0.096 0.000 1.017 192 F HN 0.178 nan 8.300 nan 0.000 0.483 193 K N -0.379 119.999 120.400 -0.036 0.000 2.209 193 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 193 K C 2.403 178.838 176.600 -0.275 0.000 1.048 193 K CA 1.350 57.599 56.287 -0.063 0.000 0.940 193 K CB -0.664 31.980 32.500 0.241 0.000 0.729 193 K HN 0.496 nan 8.250 nan 0.000 0.451 194 c N 0.637 118.866 118.600 -0.618 0.000 2.435 194 c HA -0.029 4.541 4.570 -0.000 0.000 0.279 194 c C 2.383 176.140 174.090 -0.555 0.000 1.321 194 c CA 0.483 56.129 56.329 -1.138 0.000 1.752 194 c CB -0.813 41.062 42.510 -1.058 0.000 1.959 194 c HN 0.620 nan 8.230 nan 0.000 0.500 195 L N 1.518 122.482 121.223 -0.432 0.000 2.127 195 L HA 0.096 4.436 4.340 -0.000 0.000 0.203 195 L C 2.558 179.255 176.870 -0.289 0.000 1.080 195 L CA 2.256 56.901 54.840 -0.325 0.000 0.768 195 L CB -1.116 40.770 42.059 -0.288 0.000 0.924 195 L HN 0.381 nan 8.230 nan 0.000 0.444 196 K N -0.688 119.459 120.400 -0.421 0.000 2.057 196 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 196 K C 1.400 177.923 176.600 -0.128 0.000 1.050 196 K CA 1.696 57.820 56.287 -0.272 0.000 0.935 196 K CB -0.167 32.087 32.500 -0.410 0.000 0.715 196 K HN 0.350 nan 8.250 nan 0.000 0.439 197 D N -0.321 120.013 120.400 -0.111 0.000 2.371 197 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 197 D C 0.841 177.117 176.300 -0.040 0.000 0.986 197 D CA 1.239 55.226 54.000 -0.022 0.000 0.899 197 D CB 0.224 41.074 40.800 0.084 0.000 0.902 197 D HN 0.576 nan 8.370 nan 0.000 0.530 198 G N 0.346 109.090 108.800 -0.093 0.000 2.149 198 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 198 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 198 G C 1.087 175.941 174.900 -0.077 0.000 1.018 198 G CA 0.517 45.568 45.100 -0.082 0.000 0.728 198 G HN 0.487 nan 8.290 nan 0.000 0.508 199 A N -0.822 121.932 122.820 -0.111 0.000 1.935 199 A HA 0.636 4.955 4.320 -0.000 0.000 0.214 199 A C 1.696 179.209 177.584 -0.117 0.000 1.178 199 A CA 2.055 54.039 52.037 -0.089 0.000 0.640 199 A CB 0.009 18.951 19.000 -0.097 0.000 0.825 199 A HN 1.840 nan 8.150 nan 0.000 0.447 200 G N -1.954 106.741 108.800 -0.175 0.000 2.644 200 G HA2 0.469 4.429 3.960 -0.000 0.000 0.307 200 G HA3 0.469 4.429 3.960 -0.000 0.000 0.307 200 G C -0.580 174.237 174.900 -0.138 0.000 1.250 200 G CA -0.057 44.937 45.100 -0.176 0.000 0.996 200 G HN -0.006 nan 8.290 nan 0.000 0.489 201 D N -1.474 118.854 120.400 -0.119 0.000 2.423 201 D HA 0.132 4.772 4.640 -0.000 0.000 0.212 201 D C 0.220 176.559 176.300 0.064 0.000 1.060 201 D CA 0.529 54.532 54.000 0.005 0.000 0.872 201 D CB 1.688 42.478 40.800 -0.017 0.000 1.012 201 D HN 0.151 nan 8.370 nan 0.000 0.503 202 V N 0.170 120.011 119.914 -0.122 0.000 2.932 202 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 202 V C -1.835 173.963 176.094 -0.494 0.000 1.147 202 V CA -0.790 61.359 62.300 -0.252 0.000 0.951 202 V CB 2.072 33.732 31.823 -0.272 0.000 1.031 202 V HN 0.026 nan 8.190 nan 0.000 0.426 203 A N 5.734 128.299 122.820 -0.425 0.000 2.311 203 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 203 A C -1.173 176.225 177.584 -0.310 0.000 1.189 203 A CA -0.348 51.482 52.037 -0.344 0.000 0.791 203 A CB 0.597 19.545 19.000 -0.087 0.000 1.172 203 A HN 0.727 nan 8.150 nan 0.000 0.481 204 F N 3.320 123.288 119.950 0.031 0.000 2.423 204 F HA 0.420 4.947 4.527 -0.000 0.000 0.356 204 F C 0.867 176.784 175.800 0.196 0.000 1.170 204 F CA -0.122 57.955 58.000 0.130 0.000 1.163 204 F CB 0.538 39.636 39.000 0.164 0.000 1.318 204 F HN 0.503 nan 8.300 nan 0.000 0.569 205 V N 0.243 120.365 119.914 0.347 0.000 3.426 205 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 205 V C -0.503 175.766 176.094 0.292 0.000 1.350 205 V CA -1.307 61.217 62.300 0.374 0.000 1.013 205 V CB 1.689 33.668 31.823 0.259 0.000 1.191 205 V HN 0.430 nan 8.190 nan 0.000 0.479 206 K N -0.305 120.118 120.400 0.038 0.000 2.168 206 K HA 0.471 4.791 4.320 -0.000 0.000 0.239 206 K C 1.176 177.655 176.600 -0.201 0.000 0.999 206 K CA 0.026 56.259 56.287 -0.090 0.000 0.900 206 K CB 0.958 33.147 32.500 -0.520 0.000 1.111 206 K HN 0.901 nan 8.250 nan 0.000 0.452 207 H N -0.269 118.691 119.070 -0.182 0.000 2.489 207 H HA -0.098 4.458 4.556 -0.000 0.000 0.295 207 H C 1.117 176.238 175.328 -0.344 0.000 1.082 207 H CA 1.791 57.618 56.048 -0.367 0.000 1.295 207 H CB -0.016 29.227 29.762 -0.866 0.000 1.380 207 H HN 0.673 nan 8.280 nan 0.000 0.548 208 S N 0.052 115.251 115.700 -0.835 0.000 2.517 208 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 208 S C 1.694 176.086 174.600 -0.348 0.000 0.991 208 S CA 0.290 58.197 58.200 -0.487 0.000 0.906 208 S CB -0.160 62.625 63.200 -0.692 0.000 0.789 208 S HN 0.347 nan 8.310 nan 0.000 0.513 209 T N 3.216 117.493 114.554 -0.461 0.000 2.635 209 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 209 T C 1.556 175.898 174.700 -0.596 0.000 1.040 209 T CA 1.775 63.604 62.100 -0.451 0.000 1.156 209 T CB -0.581 68.080 68.868 -0.346 0.000 0.863 209 T HN 0.488 nan 8.240 nan 0.000 0.430 210 I N 0.016 120.140 120.570 -0.744 0.000 2.286 210 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 210 I C 1.713 177.354 176.117 -0.792 0.000 1.115 210 I CA 1.524 62.166 61.300 -1.096 0.000 1.392 210 I CB -0.143 37.272 38.000 -0.975 0.000 1.065 210 I HN 0.162 nan 8.210 nan 0.000 0.418 211 F N 1.142 120.869 119.950 -0.372 0.000 2.365 211 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 211 F C 2.337 177.994 175.800 -0.238 0.000 1.090 211 F CA 1.116 58.968 58.000 -0.246 0.000 1.408 211 F CB -0.400 38.491 39.000 -0.182 0.000 1.060 211 F HN 0.115 nan 8.300 nan 0.000 0.534 212 E N -0.490 119.617 120.200 -0.154 0.000 2.435 212 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 212 E C 1.365 177.866 176.600 -0.166 0.000 1.029 212 E CA 0.278 56.588 56.400 -0.150 0.000 0.865 212 E CB -0.018 29.573 29.700 -0.182 0.000 0.833 212 E HN 0.436 nan 8.360 nan 0.000 0.510 213 N N -0.312 118.226 118.700 -0.271 0.000 2.397 213 N HA 0.111 4.851 4.740 -0.000 0.000 0.190 213 N C -0.054 175.382 175.510 -0.124 0.000 1.099 213 N CA 0.304 53.231 53.050 -0.204 0.000 0.876 213 N CB 1.202 39.494 38.487 -0.325 0.000 1.143 213 N HN 0.032 nan 8.380 nan 0.000 0.468 214 L N 1.188 122.298 121.223 -0.188 0.000 2.388 214 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 214 L C 0.839 177.672 176.870 -0.062 0.000 0.995 214 L CA -0.402 54.380 54.840 -0.097 0.000 0.864 214 L CB 1.808 43.795 42.059 -0.120 0.000 1.216 214 L HN -0.083 nan 8.230 nan 0.000 0.430 215 A N 2.438 125.248 122.820 -0.017 0.000 2.121 215 A HA 0.023 4.342 4.320 -0.000 0.000 0.218 215 A C 0.743 178.345 177.584 0.030 0.000 1.154 215 A CA 0.810 52.855 52.037 0.013 0.000 0.679 215 A CB -0.257 18.749 19.000 0.009 0.000 0.795 215 A HN 0.689 nan 8.150 nan 0.000 0.458 216 N N -0.176 118.538 118.700 0.023 0.000 2.408 216 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 216 N C 0.462 175.994 175.510 0.037 0.000 1.002 216 N CA -0.240 52.830 53.050 0.033 0.000 0.907 216 N CB 1.624 40.129 38.487 0.030 0.000 1.161 216 N HN 0.328 nan 8.380 nan 0.000 0.488 217 K N 2.241 122.672 120.400 0.051 0.000 2.152 217 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 217 K C 1.578 178.207 176.600 0.050 0.000 1.048 217 K CA 1.263 57.585 56.287 0.058 0.000 0.933 217 K CB 0.086 32.628 32.500 0.070 0.000 0.721 217 K HN 0.609 nan 8.250 nan 0.000 0.447 218 A N 1.649 124.496 122.820 0.045 0.000 1.908 218 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 218 A C 1.639 179.259 177.584 0.059 0.000 1.181 218 A CA 2.012 54.075 52.037 0.044 0.000 0.627 218 A CB -0.445 18.576 19.000 0.035 0.000 0.818 218 A HN 0.398 nan 8.150 nan 0.000 0.445 219 D N -0.647 119.793 120.400 0.068 0.000 2.149 219 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 219 D C 2.118 178.524 176.300 0.177 0.000 0.972 219 D CA 0.868 54.934 54.000 0.111 0.000 0.835 219 D CB -0.341 40.517 40.800 0.097 0.000 0.966 219 D HN 0.439 nan 8.370 nan 0.000 0.476 220 R N 0.756 121.312 120.500 0.094 0.000 2.148 220 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 220 R C 1.123 177.507 176.300 0.140 0.000 1.103 220 R CA 0.678 56.819 56.100 0.069 0.000 0.983 220 R CB 0.002 30.244 30.300 -0.096 0.000 0.874 220 R HN 0.145 nan 8.270 nan 0.000 0.451 221 D N 0.680 121.140 120.400 0.101 0.000 2.371 221 D HA -0.081 4.559 4.640 -0.000 0.000 0.221 221 D C 1.132 177.467 176.300 0.058 0.000 0.986 221 D CA 0.784 54.828 54.000 0.073 0.000 0.899 221 D CB 0.173 41.000 40.800 0.046 0.000 0.902 221 D HN 0.095 nan 8.370 nan 0.000 0.530 222 Q N -0.325 119.525 119.800 0.082 0.000 2.280 222 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 222 Q C -0.446 175.394 176.000 -0.266 0.000 0.903 222 Q CA 0.029 55.787 55.803 -0.074 0.000 0.948 222 Q CB -0.011 28.667 28.738 -0.100 0.000 1.058 222 Q HN 0.375 nan 8.270 nan 0.000 0.493 223 Y N -0.552 119.739 120.300 -0.014 0.000 2.576 223 Y HA 0.471 5.021 4.550 -0.000 0.000 0.346 223 Y C 0.280 176.166 175.900 -0.024 0.000 1.018 223 Y CA -0.965 57.128 58.100 -0.013 0.000 1.050 223 Y CB 1.911 40.385 38.460 0.023 0.000 1.280 223 Y HN -0.137 nan 8.280 nan 0.000 0.474 224 E N 1.148 121.420 120.200 0.121 0.000 2.449 224 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 224 E C -1.735 174.900 176.600 0.058 0.000 0.992 224 E CA -1.015 55.419 56.400 0.057 0.000 0.807 224 E CB 2.807 32.499 29.700 -0.013 0.000 1.350 224 E HN 0.372 nan 8.360 nan 0.000 0.462 225 L N 1.490 122.744 121.223 0.053 0.000 2.334 225 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 225 L C -0.676 176.215 176.870 0.036 0.000 1.014 225 L CA -0.888 53.995 54.840 0.071 0.000 0.815 225 L CB 0.962 43.092 42.059 0.119 0.000 1.268 225 L HN 0.276 nan 8.230 nan 0.000 0.428 226 L N 2.105 123.358 121.223 0.049 0.000 2.265 226 L HA 0.391 4.730 4.340 -0.000 0.000 0.288 226 L C -0.335 176.578 176.870 0.073 0.000 1.058 226 L CA -0.440 54.423 54.840 0.037 0.000 0.809 226 L CB 1.236 43.334 42.059 0.063 0.000 1.179 226 L HN 0.701 nan 8.230 nan 0.000 0.429 227 c N 2.707 121.333 118.600 0.042 0.000 2.325 227 c HA 0.293 4.863 4.570 -0.000 0.000 0.370 227 c C 1.956 176.063 174.090 0.028 0.000 1.217 227 c CA -0.794 55.553 56.329 0.030 0.000 2.254 227 c CB 1.079 43.592 42.510 0.005 0.000 2.282 227 c HN 0.805 nan 8.230 nan 0.000 0.564 228 L N 1.224 122.447 121.223 -0.000 0.000 2.291 228 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 228 L C 1.720 178.593 176.870 0.004 0.000 1.120 228 L CA 1.274 56.115 54.840 0.002 0.000 0.799 228 L CB -0.486 41.556 42.059 -0.030 0.000 0.925 228 L HN 0.809 nan 8.230 nan 0.000 0.446 229 D N -1.559 118.839 120.400 -0.003 0.000 2.325 229 D HA -0.107 4.533 4.640 -0.000 0.000 0.234 229 D C 0.111 176.417 176.300 0.010 0.000 1.122 229 D CA -0.097 53.903 54.000 -0.000 0.000 0.850 229 D CB -0.516 40.279 40.800 -0.008 0.000 0.921 229 D HN 0.144 nan 8.370 nan 0.000 0.513 230 N N 0.038 118.750 118.700 0.021 0.000 2.758 230 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 230 N C -0.372 175.147 175.510 0.015 0.000 1.076 230 N CA 1.390 54.458 53.050 0.030 0.000 0.696 230 N CB -1.946 36.562 38.487 0.035 0.000 0.979 230 N HN 0.688 nan 8.380 nan 0.000 0.550 231 T N -3.039 111.518 114.554 0.006 0.000 2.831 231 T HA 0.753 5.103 4.350 -0.000 0.000 0.287 231 T C -0.064 174.627 174.700 -0.014 0.000 1.070 231 T CA -0.900 61.196 62.100 -0.006 0.000 1.010 231 T CB 2.757 71.621 68.868 -0.007 0.000 1.264 231 T HN 0.164 nan 8.240 nan 0.000 0.532 232 R N 0.045 120.531 120.500 -0.022 0.000 2.807 232 R HA 0.733 5.073 4.340 -0.000 0.000 0.276 232 R C -0.899 175.395 176.300 -0.010 0.000 0.979 232 R CA -1.017 55.068 56.100 -0.026 0.000 0.928 232 R CB 2.332 32.598 30.300 -0.056 0.000 1.191 232 R HN 0.609 nan 8.270 nan 0.000 0.471 233 K N 1.279 121.682 120.400 0.005 0.000 2.512 233 K HA 0.430 4.750 4.320 -0.000 0.000 0.263 233 K C -2.759 173.861 176.600 0.032 0.000 0.966 233 K CA -2.078 54.217 56.287 0.014 0.000 0.851 233 K CB 2.520 35.029 32.500 0.015 0.000 1.395 233 K HN 0.245 nan 8.250 nan 0.000 0.440 234 P HA -0.084 nan 4.420 nan 0.000 0.269 234 P C 0.940 178.299 177.300 0.097 0.000 1.215 234 P CA -0.326 62.808 63.100 0.057 0.000 0.780 234 P CB 0.496 32.226 31.700 0.050 0.000 0.898 235 V N -1.007 118.972 119.914 0.108 0.000 2.688 235 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 235 V C 1.126 177.439 176.094 0.365 0.000 1.084 235 V CA 1.906 64.297 62.300 0.151 0.000 1.103 235 V CB -1.206 30.582 31.823 -0.057 0.000 0.688 235 V HN 0.418 nan 8.190 nan 0.000 0.480 236 D N 0.657 121.240 120.400 0.306 0.000 2.347 236 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 236 D C 1.256 177.554 176.300 -0.004 0.000 0.976 236 D CA 1.011 55.188 54.000 0.294 0.000 0.884 236 D CB 0.095 41.007 40.800 0.188 0.000 0.915 236 D HN 0.679 nan 8.370 nan 0.000 0.526 237 E N 0.413 120.613 120.200 -0.000 0.000 2.511 237 E HA 0.031 4.381 4.350 -0.000 0.000 0.214 237 E C 0.758 177.288 176.600 -0.117 0.000 1.062 237 E CA -0.341 55.984 56.400 -0.125 0.000 1.213 237 E CB 0.063 29.734 29.700 -0.049 0.000 1.214 237 E HN 0.426 nan 8.360 nan 0.000 0.441 238 Y N -0.233 120.081 120.300 0.024 0.000 2.224 238 Y HA -0.074 4.476 4.550 -0.000 0.000 0.289 238 Y C 1.701 177.513 175.900 -0.146 0.000 1.146 238 Y CA 0.657 58.759 58.100 0.003 0.000 1.182 238 Y CB -0.375 38.127 38.460 0.069 0.000 0.983 238 Y HN -0.141 nan 8.280 nan 0.000 0.524 239 K N 0.170 120.233 120.400 -0.561 0.000 2.218 239 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 239 K C 0.463 176.989 176.600 -0.123 0.000 1.046 239 K CA 1.643 57.588 56.287 -0.571 0.000 0.933 239 K CB -0.145 32.038 32.500 -0.529 0.000 0.728 239 K HN 0.503 nan 8.250 nan 0.000 0.454 240 D N -1.351 119.013 120.400 -0.059 0.000 2.479 240 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 240 D C -0.500 175.799 176.300 -0.002 0.000 1.177 240 D CA 0.143 54.136 54.000 -0.011 0.000 0.830 240 D CB 0.663 41.432 40.800 -0.052 0.000 1.014 240 D HN 0.055 nan 8.370 nan 0.000 0.503 241 c N 2.843 121.488 118.600 0.075 0.000 3.319 241 c HA 0.174 4.744 4.570 -0.000 0.000 0.200 241 c C -0.698 173.487 174.090 0.158 0.000 1.332 241 c CA -0.486 55.876 56.329 0.055 0.000 1.170 241 c CB -1.003 41.543 42.510 0.059 0.000 1.855 241 c HN 0.373 nan 8.230 nan 0.000 0.593 242 H N 0.583 119.701 119.070 0.079 0.000 2.834 242 H HA 0.489 5.045 4.556 -0.000 0.000 0.369 242 H C 0.227 175.645 175.328 0.151 0.000 1.174 242 H CA -0.955 55.185 56.048 0.153 0.000 1.165 242 H CB 0.804 30.683 29.762 0.196 0.000 1.820 242 H HN 0.287 nan 8.280 nan 0.000 0.558 243 L N 0.167 121.538 121.223 0.247 0.000 2.131 243 L HA 0.310 4.650 4.340 -0.000 0.000 0.206 243 L C 0.981 177.951 176.870 0.167 0.000 1.087 243 L CA 1.249 56.179 54.840 0.149 0.000 0.767 243 L CB -0.167 41.997 42.059 0.175 0.000 0.917 243 L HN 0.807 nan 8.230 nan 0.000 0.441 244 A N -0.725 122.316 122.820 0.368 0.000 2.522 244 A HA 0.416 4.735 4.320 -0.000 0.000 0.291 244 A C -1.599 176.241 177.584 0.426 0.000 1.039 244 A CA -0.526 51.744 52.037 0.389 0.000 0.643 244 A CB 1.002 20.120 19.000 0.196 0.000 1.310 244 A HN 0.037 nan 8.150 nan 0.000 0.436 245 Q N 0.217 120.177 119.800 0.268 0.000 2.282 245 Q HA 0.675 5.015 4.340 -0.000 0.000 0.260 245 Q C -0.753 175.201 176.000 -0.076 0.000 0.964 245 Q CA -0.593 55.242 55.803 0.053 0.000 0.880 245 Q CB 1.641 30.402 28.738 0.038 0.000 1.286 245 Q HN 1.735 nan 8.270 nan 0.000 0.445 246 V N 0.719 120.465 119.914 -0.279 0.000 3.130 246 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 246 V C -2.828 173.006 176.094 -0.433 0.000 1.158 246 V CA -2.769 59.268 62.300 -0.439 0.000 1.029 246 V CB 1.648 33.126 31.823 -0.574 0.000 1.057 246 V HN 0.731 nan 8.190 nan 0.000 0.436 247 P HA 0.226 nan 4.420 nan 0.000 0.269 247 P C -0.089 177.288 177.300 0.128 0.000 1.209 247 P CA 0.250 63.250 63.100 -0.166 0.000 0.776 247 P CB 0.427 31.960 31.700 -0.279 0.000 0.876 248 S N 1.910 117.829 115.700 0.364 0.000 2.585 248 S HA 0.129 4.599 4.470 -0.000 0.000 0.273 248 S C 0.127 175.120 174.600 0.656 0.000 1.339 248 S CA -0.439 58.156 58.200 0.659 0.000 1.028 248 S CB -0.125 63.309 63.200 0.391 0.000 0.906 248 S HN 0.412 nan 8.310 nan 0.000 0.528 249 H N 0.541 119.935 119.070 0.540 0.000 2.972 249 H HA 0.199 4.755 4.556 -0.000 0.000 0.343 249 H C 0.397 175.949 175.328 0.374 0.000 1.054 249 H CA 0.749 57.047 56.048 0.417 0.000 1.412 249 H CB 0.613 30.611 29.762 0.395 0.000 1.385 249 H HN 0.716 nan 8.280 nan 0.000 0.600 250 T N 2.327 117.105 114.554 0.373 0.000 2.916 250 T HA 0.258 4.608 4.350 -0.000 0.000 0.305 250 T C -0.776 174.049 174.700 0.208 0.000 1.119 250 T CA -0.825 61.434 62.100 0.264 0.000 1.008 250 T CB 1.116 70.014 68.868 0.050 0.000 1.129 250 T HN 0.255 nan 8.240 nan 0.000 0.480 251 V N 5.006 125.052 119.914 0.220 0.000 2.555 251 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 251 V C 0.671 176.790 176.094 0.041 0.000 1.044 251 V CA -0.151 62.252 62.300 0.172 0.000 1.026 251 V CB 0.799 32.779 31.823 0.262 0.000 0.981 251 V HN 0.764 nan 8.190 nan 0.000 0.480 252 V N 2.293 122.199 119.914 -0.014 0.000 3.019 252 V HA 1.095 5.215 4.120 -0.000 0.000 0.317 252 V C -0.103 175.953 176.094 -0.063 0.000 1.094 252 V CA -0.463 61.820 62.300 -0.028 0.000 1.000 252 V CB 1.645 33.467 31.823 -0.002 0.000 1.060 252 V HN 1.195 nan 8.190 nan 0.000 0.443 253 A N 1.738 124.535 122.820 -0.038 0.000 2.581 253 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 253 A C -0.389 177.183 177.584 -0.019 0.000 1.119 253 A CA -1.161 50.851 52.037 -0.042 0.000 0.670 253 A CB 1.304 20.289 19.000 -0.025 0.000 1.280 253 A HN 0.901 nan 8.150 nan 0.000 0.425 254 R N -0.036 120.452 120.500 -0.020 0.000 2.827 254 R HA 0.262 4.602 4.340 -0.000 0.000 0.269 254 R C 1.280 177.582 176.300 0.002 0.000 1.048 254 R CA 0.583 56.677 56.100 -0.010 0.000 1.173 254 R CB 0.592 30.884 30.300 -0.013 0.000 1.070 254 R HN 0.784 nan 8.270 nan 0.000 0.498 255 S N 1.098 116.801 115.700 0.006 0.000 2.439 255 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 255 S C 0.747 175.354 174.600 0.012 0.000 1.029 255 S CA 0.234 58.443 58.200 0.014 0.000 0.946 255 S CB 0.322 63.532 63.200 0.018 0.000 0.797 255 S HN 0.504 nan 8.310 nan 0.000 0.504 256 M N 1.047 120.651 119.600 0.006 0.000 2.227 256 M HA 0.512 4.992 4.480 -0.000 0.000 0.335 256 M C 0.407 176.711 176.300 0.006 0.000 1.053 256 M CA 0.302 55.606 55.300 0.006 0.000 0.973 256 M CB 1.201 33.802 32.600 0.003 0.000 1.623 256 M HN 0.358 nan 8.290 nan 0.000 0.434 257 G N 3.200 112.006 108.800 0.010 0.000 2.338 257 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.296 257 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.296 257 G C 0.446 175.352 174.900 0.011 0.000 1.040 257 G CA 0.402 45.508 45.100 0.011 0.000 1.004 257 G HN 1.120 nan 8.290 nan 0.000 0.509 258 G N -0.680 108.129 108.800 0.015 0.000 2.880 258 G HA2 0.294 4.254 3.960 -0.000 0.000 0.209 258 G HA3 0.294 4.254 3.960 -0.000 0.000 0.209 258 G C 0.909 175.824 174.900 0.025 0.000 1.157 258 G CA 0.521 45.629 45.100 0.013 0.000 0.779 258 G HN 0.951 nan 8.290 nan 0.000 0.539 259 K N 0.369 120.791 120.400 0.036 0.000 3.035 259 K HA -0.200 4.120 4.320 -0.000 0.000 0.262 259 K C 1.736 178.383 176.600 0.079 0.000 1.024 259 K CA 0.753 57.073 56.287 0.055 0.000 0.748 259 K CB -0.552 31.980 32.500 0.053 0.000 1.247 259 K HN 0.645 nan 8.250 nan 0.000 0.482 260 E N 1.114 121.359 120.200 0.075 0.000 2.077 260 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 260 E C 1.254 177.949 176.600 0.159 0.000 0.989 260 E CA 2.106 58.566 56.400 0.100 0.000 0.800 260 E CB -0.233 29.506 29.700 0.066 0.000 0.746 260 E HN 0.588 nan 8.360 nan 0.000 0.452 261 D N 1.845 122.329 120.400 0.140 0.000 2.123 261 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 261 D C 2.351 178.779 176.300 0.213 0.000 0.992 261 D CA 1.047 55.161 54.000 0.189 0.000 0.833 261 D CB -0.780 40.100 40.800 0.134 0.000 0.954 261 D HN 0.314 nan 8.370 nan 0.000 0.455 262 L N -0.203 121.110 121.223 0.151 0.000 2.109 262 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 262 L C 2.819 179.781 176.870 0.153 0.000 1.086 262 L CA 0.441 55.358 54.840 0.127 0.000 0.760 262 L CB -0.311 41.805 42.059 0.094 0.000 0.910 262 L HN -0.052 nan 8.230 nan 0.000 0.437 263 I N -0.622 120.063 120.570 0.191 0.000 2.127 263 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 263 I C 2.497 178.770 176.117 0.259 0.000 1.075 263 I CA 1.785 63.232 61.300 0.244 0.000 1.334 263 I CB -0.426 37.712 38.000 0.229 0.000 1.040 263 I HN 0.506 nan 8.210 nan 0.000 0.405 264 W N 2.330 123.684 121.300 0.090 0.000 2.355 264 W HA -0.254 4.406 4.660 -0.000 0.000 0.309 264 W C 2.279 178.849 176.519 0.085 0.000 1.206 264 W CA 1.924 59.314 57.345 0.074 0.000 1.284 264 W CB -0.237 29.265 29.460 0.070 0.000 1.145 264 W HN 0.260 nan 8.180 nan 0.000 0.502 265 E N 0.801 120.936 120.200 -0.109 0.000 2.118 265 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 265 E C 2.313 178.794 176.600 -0.198 0.000 0.992 265 E CA 1.652 57.909 56.400 -0.237 0.000 0.804 265 E CB -0.452 29.237 29.700 -0.018 0.000 0.741 265 E HN 0.288 nan 8.360 nan 0.000 0.458 266 L N 0.736 121.922 121.223 -0.062 0.000 2.056 266 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 266 L C 2.145 179.013 176.870 -0.003 0.000 1.078 266 L CA 1.529 56.369 54.840 -0.001 0.000 0.749 266 L CB -0.313 41.799 42.059 0.088 0.000 0.901 266 L HN 0.197 nan 8.230 nan 0.000 0.433 267 L N -0.421 120.760 121.223 -0.070 0.000 2.156 267 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 267 L C 2.279 179.052 176.870 -0.162 0.000 1.095 267 L CA 1.130 55.891 54.840 -0.130 0.000 0.770 267 L CB -0.650 41.190 42.059 -0.366 0.000 0.914 267 L HN 0.400 nan 8.230 nan 0.000 0.439 268 N N 0.068 118.448 118.700 -0.533 0.000 2.171 268 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 268 N C 1.885 177.243 175.510 -0.253 0.000 1.021 268 N CA 1.324 54.013 53.050 -0.603 0.000 0.854 268 N CB 0.087 37.855 38.487 -1.199 0.000 0.994 268 N HN 0.288 nan 8.380 nan 0.000 0.426 269 Q N -0.732 118.953 119.800 -0.191 0.000 2.172 269 Q HA 0.085 4.425 4.340 -0.000 0.000 0.200 269 Q C 1.885 177.909 176.000 0.040 0.000 0.964 269 Q CA 1.185 56.943 55.803 -0.075 0.000 0.855 269 Q CB -0.070 28.665 28.738 -0.005 0.000 0.918 269 Q HN 0.465 nan 8.270 nan 0.000 0.444 270 A N 1.594 124.482 122.820 0.114 0.000 1.969 270 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 270 A C 1.991 179.684 177.584 0.181 0.000 1.169 270 A CA 1.381 53.588 52.037 0.284 0.000 0.635 270 A CB -0.394 18.889 19.000 0.471 0.000 0.810 270 A HN 0.493 nan 8.150 nan 0.000 0.445 271 Q N -0.647 119.220 119.800 0.111 0.000 2.435 271 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 271 Q C 1.250 177.253 176.000 0.006 0.000 0.956 271 Q CA 1.185 57.039 55.803 0.084 0.000 0.917 271 Q CB -0.156 28.677 28.738 0.158 0.000 0.997 271 Q HN 0.735 nan 8.270 nan 0.000 0.497 272 E N 0.345 120.496 120.200 -0.081 0.000 2.102 272 E HA -0.073 4.276 4.350 -0.000 0.000 0.190 272 E C 1.462 177.898 176.600 -0.273 0.000 0.971 272 E CA 0.772 57.064 56.400 -0.180 0.000 0.821 272 E CB 0.046 29.585 29.700 -0.269 0.000 0.777 272 E HN 0.588 nan 8.360 nan 0.000 0.460 273 H N -0.686 118.200 119.070 -0.306 0.000 2.343 273 H HA -0.008 4.548 4.556 -0.000 0.000 0.303 273 H C 0.663 175.601 175.328 -0.651 0.000 1.068 273 H CA 1.132 56.793 56.048 -0.645 0.000 1.359 273 H CB 0.229 29.269 29.762 -1.203 0.000 1.402 273 H HN 0.063 nan 8.280 nan 0.000 0.515 274 F N 0.099 120.143 119.950 0.157 0.000 2.735 274 F HA 0.330 4.857 4.527 -0.000 0.000 0.304 274 F C 1.293 177.007 175.800 -0.144 0.000 1.119 274 F CA -0.281 57.731 58.000 0.022 0.000 1.280 274 F CB -0.007 39.079 39.000 0.143 0.000 0.994 274 F HN 0.051 nan 8.300 nan 0.000 0.520 275 G N -0.037 108.780 108.800 0.028 0.000 2.486 275 G HA2 0.113 4.073 3.960 -0.000 0.000 0.272 275 G HA3 0.113 4.073 3.960 -0.000 0.000 0.272 275 G C 0.063 174.989 174.900 0.043 0.000 1.426 275 G CA -0.644 44.483 45.100 0.045 0.000 1.058 275 G HN -0.129 nan 8.290 nan 0.000 0.531 276 K N 1.449 121.888 120.400 0.064 0.000 2.402 276 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 276 K C 0.130 176.718 176.600 -0.020 0.000 1.082 276 K CA 0.642 56.912 56.287 -0.029 0.000 1.080 276 K CB 0.001 32.421 32.500 -0.134 0.000 0.899 276 K HN 0.627 nan 8.250 nan 0.000 0.469 277 D N 2.125 122.507 120.400 -0.031 0.000 3.077 277 D HA -0.214 4.426 4.640 -0.000 0.000 0.217 277 D C 0.536 176.834 176.300 -0.004 0.000 1.162 277 D CA 0.880 54.870 54.000 -0.018 0.000 0.943 277 D CB -0.084 40.709 40.800 -0.012 0.000 1.122 277 D HN 0.561 nan 8.370 nan 0.000 0.413 278 K N 0.024 120.425 120.400 0.003 0.000 2.243 278 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 278 K C 1.116 177.736 176.600 0.034 0.000 1.051 278 K CA 0.460 56.750 56.287 0.006 0.000 0.970 278 K CB 0.582 33.074 32.500 -0.014 0.000 0.755 278 K HN 0.073 nan 8.250 nan 0.000 0.465 279 S N -0.022 115.721 115.700 0.072 0.000 2.549 279 S HA 0.312 4.782 4.470 -0.000 0.000 0.280 279 S C 0.077 174.719 174.600 0.070 0.000 1.109 279 S CA -0.698 57.577 58.200 0.124 0.000 0.905 279 S CB 1.503 64.912 63.200 0.347 0.000 1.081 279 S HN -0.118 nan 8.310 nan 0.000 0.477 280 K N 2.091 122.531 120.400 0.067 0.000 2.367 280 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 280 K C 0.532 177.151 176.600 0.031 0.000 1.027 280 K CA 0.523 56.831 56.287 0.035 0.000 1.075 280 K CB 0.246 32.768 32.500 0.036 0.000 0.845 280 K HN 0.547 nan 8.250 nan 0.000 0.529 281 E N -0.860 119.364 120.200 0.039 0.000 2.201 281 E HA 0.151 4.501 4.350 -0.000 0.000 0.193 281 E C -0.352 176.099 176.600 -0.247 0.000 0.957 281 E CA 0.305 56.687 56.400 -0.030 0.000 0.858 281 E CB 0.303 30.025 29.700 0.036 0.000 0.816 281 E HN 0.019 nan 8.360 nan 0.000 0.475 282 F N 0.216 119.884 119.950 -0.471 0.000 2.619 282 F HA 0.491 5.017 4.527 -0.000 0.000 0.308 282 F C -1.748 173.908 175.800 -0.240 0.000 1.097 282 F CA -0.881 56.749 58.000 -0.618 0.000 0.953 282 F CB 1.703 39.847 39.000 -1.427 0.000 1.287 282 F HN -0.324 nan 8.300 nan 0.000 0.446 283 Q N 4.456 123.558 119.800 -1.162 0.000 2.347 283 Q HA 0.494 4.834 4.340 -0.000 0.000 0.271 283 Q C -0.074 175.178 176.000 -1.247 0.000 1.064 283 Q CA -0.547 54.746 55.803 -0.850 0.000 0.800 283 Q CB 2.558 31.025 28.738 -0.453 0.000 1.304 283 Q HN 0.775 nan 8.270 nan 0.000 0.438 284 L N 0.568 121.230 121.223 -0.934 0.000 2.162 284 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 284 L C 0.248 176.566 176.870 -0.920 0.000 1.086 284 L CA 0.909 55.111 54.840 -1.062 0.000 0.778 284 L CB 0.180 41.361 42.059 -1.464 0.000 0.928 284 L HN 0.650 nan 8.230 nan 0.000 0.446 285 F N -0.461 119.310 119.950 -0.298 0.000 2.837 285 F HA 0.267 4.794 4.527 -0.000 0.000 0.298 285 F C 0.666 176.348 175.800 -0.197 0.000 1.161 285 F CA -0.512 57.350 58.000 -0.229 0.000 1.353 285 F CB -0.183 38.626 39.000 -0.317 0.000 0.951 285 F HN -0.057 nan 8.300 nan 0.000 0.508 286 S N -1.457 114.177 115.700 -0.111 0.000 2.615 286 S HA 0.771 5.241 4.470 -0.000 0.000 0.268 286 S C -0.893 173.626 174.600 -0.135 0.000 1.146 286 S CA -0.616 57.524 58.200 -0.100 0.000 0.818 286 S CB 1.934 65.067 63.200 -0.112 0.000 1.111 286 S HN 0.049 nan 8.310 nan 0.000 0.465 287 S N 0.601 116.244 115.700 -0.094 0.000 2.558 287 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 287 S C -2.611 171.919 174.600 -0.116 0.000 1.143 287 S CA -0.817 57.335 58.200 -0.080 0.000 0.865 287 S CB 1.709 64.922 63.200 0.021 0.000 1.102 287 S HN 0.682 nan 8.310 nan 0.000 0.454 288 P HA 0.141 nan 4.420 nan 0.000 0.241 288 P C 0.375 177.454 177.300 -0.369 0.000 1.191 288 P CA 0.545 63.454 63.100 -0.319 0.000 0.771 288 P CB -0.145 31.324 31.700 -0.385 0.000 0.929 289 H N -0.703 118.373 119.070 0.009 0.000 2.551 289 H HA 0.452 5.008 4.556 -0.000 0.000 0.271 289 H C 1.229 176.491 175.328 -0.109 0.000 0.984 289 H CA 0.841 56.890 56.048 0.003 0.000 1.164 289 H CB 0.826 30.643 29.762 0.093 0.000 1.437 289 H HN 0.197 nan 8.280 nan 0.000 0.550 290 G N 0.685 109.477 108.800 -0.013 0.000 2.359 290 G HA2 0.033 3.993 3.960 -0.000 0.000 0.314 290 G HA3 0.033 3.993 3.960 -0.000 0.000 0.314 290 G C -1.504 173.399 174.900 0.004 0.000 1.364 290 G CA -1.139 43.931 45.100 -0.050 0.000 0.978 290 G HN 0.033 nan 8.290 nan 0.000 0.615 291 K N 0.490 120.902 120.400 0.019 0.000 2.110 291 K HA 0.535 4.854 4.320 -0.000 0.000 0.263 291 K C -0.477 176.172 176.600 0.081 0.000 0.975 291 K CA -0.430 55.878 56.287 0.035 0.000 0.895 291 K CB 1.127 33.641 32.500 0.023 0.000 1.060 291 K HN 0.520 nan 8.250 nan 0.000 0.448 292 D N 1.215 121.667 120.400 0.086 0.000 2.772 292 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 292 D C -0.676 175.716 176.300 0.153 0.000 1.143 292 D CA 0.897 54.976 54.000 0.131 0.000 0.700 292 D CB -1.291 39.597 40.800 0.146 0.000 1.076 292 D HN 0.381 nan 8.370 nan 0.000 0.430 293 L N 0.166 121.464 121.223 0.126 0.000 2.281 293 L HA 0.326 4.665 4.340 -0.000 0.000 0.285 293 L C 2.008 178.901 176.870 0.038 0.000 1.074 293 L CA -0.573 54.337 54.840 0.117 0.000 0.817 293 L CB 0.738 42.871 42.059 0.122 0.000 1.168 293 L HN 0.134 nan 8.230 nan 0.000 0.434 294 L N 1.479 122.694 121.223 -0.013 0.000 3.417 294 L HA -0.332 4.008 4.340 -0.000 0.000 0.368 294 L C -0.377 176.174 176.870 -0.532 0.000 0.810 294 L CA 1.465 56.118 54.840 -0.312 0.000 3.108 294 L CB -1.186 40.495 42.059 -0.630 0.000 0.687 294 L HN 0.413 nan 8.230 nan 0.000 0.756 295 F N -0.638 119.428 119.950 0.193 0.000 2.599 295 F HA 0.543 5.069 4.527 -0.000 0.000 0.311 295 F C 0.318 176.250 175.800 0.220 0.000 1.076 295 F CA -1.000 57.173 58.000 0.287 0.000 0.937 295 F CB 1.307 40.512 39.000 0.341 0.000 1.282 295 F HN -0.255 nan 8.300 nan 0.000 0.460 296 K N 0.850 121.477 120.400 0.379 0.000 2.295 296 K HA 0.119 4.439 4.320 -0.000 0.000 0.270 296 K C -0.032 176.648 176.600 0.134 0.000 1.011 296 K CA -0.236 56.144 56.287 0.155 0.000 0.953 296 K CB 0.657 33.123 32.500 -0.056 0.000 0.956 296 K HN 0.513 nan 8.250 nan 0.000 0.477 297 D N 0.460 120.880 120.400 0.033 0.000 2.144 297 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 297 D C 1.568 177.799 176.300 -0.115 0.000 0.984 297 D CA 1.531 55.524 54.000 -0.011 0.000 0.834 297 D CB -0.075 40.692 40.800 -0.054 0.000 0.955 297 D HN 0.560 nan 8.370 nan 0.000 0.465 298 S N -0.445 115.133 115.700 -0.203 0.000 2.603 298 S HA 0.185 4.655 4.470 -0.000 0.000 0.229 298 S C 0.949 175.507 174.600 -0.071 0.000 0.972 298 S CA 0.029 58.087 58.200 -0.237 0.000 0.935 298 S CB -0.279 62.630 63.200 -0.484 0.000 0.769 298 S HN 0.234 nan 8.310 nan 0.000 0.536 299 A N 0.821 123.544 122.820 -0.162 0.000 2.371 299 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 299 A C 0.400 177.335 177.584 -1.081 0.000 1.089 299 A CA -0.314 51.442 52.037 -0.468 0.000 0.794 299 A CB 0.140 18.703 19.000 -0.728 0.000 1.029 299 A HN 0.530 nan 8.150 nan 0.000 0.488 300 H N -0.273 118.070 119.070 -1.212 0.000 2.986 300 H HA 0.430 4.986 4.556 -0.000 0.000 0.267 300 H C 0.894 175.403 175.328 -1.365 0.000 1.072 300 H CA 0.877 56.324 56.048 -1.001 0.000 1.202 300 H CB 1.014 30.588 29.762 -0.313 0.000 1.535 300 H HN 1.052 nan 8.280 nan 0.000 0.522 301 G N -1.061 106.448 108.800 -2.153 0.000 2.325 301 G HA2 0.310 4.270 3.960 -0.000 0.000 0.295 301 G HA3 0.310 4.270 3.960 -0.000 0.000 0.295 301 G C -1.868 172.026 174.900 -1.677 0.000 1.274 301 G CA -0.866 43.190 45.100 -1.740 0.000 0.857 301 G HN -0.022 nan 8.290 nan 0.000 0.499 302 F N -0.655 119.194 119.950 -0.169 0.000 2.603 302 F HA 0.865 5.392 4.527 -0.000 0.000 0.317 302 F C 0.051 176.201 175.800 0.584 0.000 1.066 302 F CA -0.912 57.215 58.000 0.211 0.000 0.941 302 F CB 2.380 41.553 39.000 0.289 0.000 1.291 302 F HN 0.341 nan 8.300 nan 0.000 0.472 303 L N 1.664 123.301 121.223 0.690 0.000 2.431 303 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 303 L C -0.538 176.374 176.870 0.071 0.000 0.978 303 L CA -0.929 54.140 54.840 0.382 0.000 0.822 303 L CB 2.429 44.657 42.059 0.282 0.000 1.310 303 L HN 0.523 nan 8.230 nan 0.000 0.409 304 K N 2.026 122.126 120.400 -0.500 0.000 2.379 304 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 304 K C -0.627 175.808 176.600 -0.275 0.000 1.044 304 K CA -0.476 55.403 56.287 -0.679 0.000 0.974 304 K CB 1.045 32.717 32.500 -1.379 0.000 0.962 304 K HN 0.337 nan 8.250 nan 0.000 0.474 305 V N 7.038 126.859 119.914 -0.154 0.000 2.655 305 V HA 0.063 4.183 4.120 -0.000 0.000 0.300 305 V C -1.911 174.139 176.094 -0.075 0.000 1.044 305 V CA -1.367 60.894 62.300 -0.065 0.000 1.095 305 V CB 0.625 32.383 31.823 -0.108 0.000 0.952 305 V HN 0.850 nan 8.190 nan 0.000 0.485 306 P HA 0.107 nan 4.420 nan 0.000 0.267 306 P C -2.521 174.767 177.300 -0.020 0.000 1.201 306 P CA -0.709 62.377 63.100 -0.023 0.000 0.775 306 P CB -0.300 31.409 31.700 0.015 0.000 0.854 307 P HA -0.015 nan 4.420 nan 0.000 0.263 307 P C 0.165 177.470 177.300 0.008 0.000 1.175 307 P CA 0.450 63.544 63.100 -0.010 0.000 0.761 307 P CB 0.117 31.814 31.700 -0.006 0.000 0.794 308 R N -0.644 119.863 120.500 0.012 0.000 3.989 308 R HA -0.247 4.092 4.340 -0.000 0.000 0.335 308 R C 0.544 176.867 176.300 0.037 0.000 1.223 308 R CA 0.580 56.695 56.100 0.025 0.000 0.962 308 R CB -1.981 28.335 30.300 0.026 0.000 1.393 308 R HN 0.529 nan 8.270 nan 0.000 0.554 309 M N 2.465 122.088 119.600 0.038 0.000 2.252 309 M HA -0.010 4.470 4.480 -0.000 0.000 0.348 309 M C 0.517 176.858 176.300 0.069 0.000 1.334 309 M CA 0.483 55.821 55.300 0.063 0.000 1.071 309 M CB 0.450 33.103 32.600 0.087 0.000 1.763 309 M HN 0.128 nan 8.290 nan 0.000 0.452 310 D N 3.703 124.151 120.400 0.081 0.000 2.432 310 D HA 0.475 5.115 4.640 -0.000 0.000 0.258 310 D C 0.791 177.128 176.300 0.062 0.000 1.146 310 D CA -0.196 53.853 54.000 0.082 0.000 1.015 310 D CB 0.705 41.565 40.800 0.101 0.000 1.107 310 D HN 0.599 nan 8.370 nan 0.000 0.529 311 A N 0.147 122.958 122.820 -0.016 0.000 1.883 311 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 311 A C 1.921 179.496 177.584 -0.015 0.000 1.186 311 A CA 1.564 53.595 52.037 -0.010 0.000 0.624 311 A CB -0.809 18.125 19.000 -0.110 0.000 0.822 311 A HN 0.594 nan 8.150 nan 0.000 0.444 312 K N -1.056 119.200 120.400 -0.239 0.000 2.009 312 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 312 K C 2.159 178.784 176.600 0.041 0.000 1.049 312 K CA 1.696 57.938 56.287 -0.076 0.000 0.929 312 K CB -0.374 32.063 32.500 -0.103 0.000 0.714 312 K HN 0.389 nan 8.250 nan 0.000 0.440 313 M N -0.111 119.519 119.600 0.049 0.000 2.080 313 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 313 M C 2.287 178.646 176.300 0.099 0.000 1.068 313 M CA 1.604 56.951 55.300 0.078 0.000 1.109 313 M CB -1.197 31.450 32.600 0.079 0.000 1.342 313 M HN 0.169 nan 8.290 nan 0.000 0.405 314 Y N 1.418 121.739 120.300 0.035 0.000 2.089 314 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 314 Y C 2.240 178.181 175.900 0.069 0.000 1.139 314 Y CA 1.697 59.828 58.100 0.051 0.000 1.123 314 Y CB -0.712 37.783 38.460 0.057 0.000 0.980 314 Y HN 0.077 nan 8.280 nan 0.000 0.493 315 L N 0.190 121.386 121.223 -0.045 0.000 2.081 315 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 315 L C 1.235 178.059 176.870 -0.077 0.000 1.080 315 L CA 1.256 56.051 54.840 -0.076 0.000 0.754 315 L CB -1.412 40.775 42.059 0.214 0.000 0.893 315 L HN 0.604 nan 8.230 nan 0.000 0.433 316 G N -2.868 105.927 108.800 -0.008 0.000 2.719 316 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G C -0.223 174.729 174.900 0.086 0.000 1.201 316 G CA -0.110 45.007 45.100 0.028 0.000 0.768 316 G HN 0.068 nan 8.290 nan 0.000 0.629 317 Y N 0.737 121.030 120.300 -0.011 0.000 2.114 317 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 317 Y C 2.715 178.603 175.900 -0.020 0.000 1.165 317 Y CA 3.106 61.196 58.100 -0.015 0.000 1.148 317 Y CB -0.129 38.321 38.460 -0.018 0.000 0.972 317 Y HN 0.928 nan 8.280 nan 0.000 0.504 318 E N -1.250 118.974 120.200 0.039 0.000 2.049 318 E HA -0.350 4.000 4.350 -0.000 0.000 0.198 318 E C 2.137 178.684 176.600 -0.088 0.000 1.007 318 E CA 1.946 58.327 56.400 -0.032 0.000 0.809 318 E CB -0.733 28.988 29.700 0.035 0.000 0.749 318 E HN 0.611 nan 8.360 nan 0.000 0.450 319 Y N -0.027 120.183 120.300 -0.150 0.000 2.373 319 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 319 Y C 1.912 177.670 175.900 -0.237 0.000 1.129 319 Y CA 1.002 59.006 58.100 -0.160 0.000 1.226 319 Y CB 0.044 38.435 38.460 -0.115 0.000 1.000 319 Y HN -0.034 nan 8.280 nan 0.000 0.549 320 V N -0.797 118.954 119.914 -0.272 0.000 2.358 320 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 320 V C 2.236 178.023 176.094 -0.511 0.000 1.047 320 V CA 2.370 64.422 62.300 -0.414 0.000 1.035 320 V CB -1.016 30.673 31.823 -0.224 0.000 0.658 320 V HN 0.403 nan 8.190 nan 0.000 0.452 321 T N 0.477 114.706 114.554 -0.541 0.000 2.708 321 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 321 T C 2.110 176.575 174.700 -0.392 0.000 1.037 321 T CA 1.628 63.422 62.100 -0.510 0.000 1.146 321 T CB -0.467 68.039 68.868 -0.604 0.000 0.865 321 T HN 0.563 nan 8.240 nan 0.000 0.435 322 A N 1.153 123.742 122.820 -0.385 0.000 1.917 322 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 322 A C 2.289 179.627 177.584 -0.411 0.000 1.182 322 A CA 1.496 53.325 52.037 -0.347 0.000 0.633 322 A CB -0.827 17.982 19.000 -0.318 0.000 0.819 322 A HN 0.549 nan 8.150 nan 0.000 0.448 323 I N -1.310 118.916 120.570 -0.573 0.000 2.233 323 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 323 I C 2.766 178.659 176.117 -0.373 0.000 1.093 323 I CA 1.089 62.071 61.300 -0.530 0.000 1.380 323 I CB -0.393 37.121 38.000 -0.810 0.000 1.067 323 I HN 0.300 nan 8.210 nan 0.000 0.413 324 R N 0.826 121.107 120.500 -0.365 0.000 2.091 324 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 324 R C 1.965 178.141 176.300 -0.206 0.000 1.136 324 R CA 1.704 57.670 56.100 -0.223 0.000 0.959 324 R CB -0.656 29.532 30.300 -0.187 0.000 0.856 324 R HN 0.541 nan 8.270 nan 0.000 0.437 325 N N 0.525 119.078 118.700 -0.245 0.000 2.142 325 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 325 N C 1.791 177.102 175.510 -0.331 0.000 1.023 325 N CA 0.595 53.496 53.050 -0.249 0.000 0.852 325 N CB -0.055 38.293 38.487 -0.230 0.000 0.998 325 N HN 0.031 nan 8.380 nan 0.000 0.424 326 L N 1.814 122.843 121.223 -0.323 0.000 2.056 326 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 326 L C 1.781 178.460 176.870 -0.318 0.000 1.078 326 L CA 1.578 56.198 54.840 -0.366 0.000 0.749 326 L CB -0.252 41.667 42.059 -0.234 0.000 0.901 326 L HN 0.016 nan 8.230 nan 0.000 0.433 327 R N -1.106 119.279 120.500 -0.192 0.000 2.280 327 R HA -0.056 4.283 4.340 -0.000 0.000 0.207 327 R C 1.298 177.535 176.300 -0.106 0.000 1.043 327 R CA 0.818 56.860 56.100 -0.095 0.000 1.006 327 R CB 0.109 30.390 30.300 -0.032 0.000 0.885 327 R HN 0.477 nan 8.270 nan 0.000 0.467 328 E N -0.473 119.621 120.200 -0.177 0.000 3.471 328 E HA 0.237 4.587 4.350 -0.000 0.000 0.253 328 E C -0.016 176.443 176.600 -0.234 0.000 1.036 328 E CA 0.631 56.947 56.400 -0.141 0.000 0.924 328 E CB -0.186 29.454 29.700 -0.100 0.000 3.088 328 E HN 0.068 nan 8.360 nan 0.000 0.570 329 G N 0.293 108.960 108.800 -0.222 0.000 3.260 329 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.608 329 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.608 329 G C 0.134 174.962 174.900 -0.120 0.000 1.636 329 G CA 0.540 45.499 45.100 -0.235 0.000 1.181 329 G HN 0.830 nan 8.290 nan 0.000 0.585 330 T N -1.843 112.698 114.554 -0.021 0.000 2.716 330 T HA 0.803 5.153 4.350 -0.000 0.000 0.286 330 T C 0.110 174.875 174.700 0.108 0.000 1.052 330 T CA -0.144 62.003 62.100 0.079 0.000 1.024 330 T CB 2.012 70.902 68.868 0.036 0.000 1.349 330 T HN 1.513 nan 8.240 nan 0.000 0.525 331 c N 0.000 118.652 118.600 0.086 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.360 56.329 0.052 0.000 1.963 331 c CB 0.000 42.530 42.510 0.033 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568