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 2hwu_1_E DATA FIRST_RESID 5003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQXXXXXX XXXQTESHAV KIVVEAARRL DATA SEQUENCE L 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 5003 K HA 0.000 nan 4.320 nan 0.000 0.191 5003 K C 0.000 176.586 176.600 -0.024 0.000 0.988 5003 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 5003 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 5004 S N 0.845 116.527 115.700 -0.029 0.000 2.563 5004 S HA 0.377 4.847 4.470 0.000 0.000 0.279 5004 S C -1.333 173.258 174.600 -0.015 0.000 1.155 5004 S CA -0.413 57.768 58.200 -0.031 0.000 0.928 5004 S CB 1.226 64.381 63.200 -0.076 0.000 1.107 5004 S HN 0.135 nan 8.310 nan 0.000 0.462 5005 D N 1.730 122.131 120.400 0.002 0.000 2.369 5005 D HA 0.186 4.826 4.640 0.000 0.000 0.211 5005 D C 0.511 176.831 176.300 0.033 0.000 1.077 5005 D CA 0.706 54.715 54.000 0.016 0.000 0.842 5005 D CB 0.768 41.579 40.800 0.018 0.000 0.947 5005 D HN 0.455 nan 8.370 nan 0.000 0.509 5006 V N -2.113 117.820 119.914 0.031 0.000 2.925 5006 V HA 0.373 4.493 4.120 0.000 0.000 0.311 5006 V C 0.774 176.906 176.094 0.063 0.000 1.104 5006 V CA -1.063 61.278 62.300 0.068 0.000 0.954 5006 V CB 1.766 33.629 31.823 0.068 0.000 1.022 5006 V HN -0.163 nan 8.190 nan 0.000 0.427 5007 F N 1.330 121.255 119.950 -0.042 0.000 2.186 5007 F HA -0.000 4.527 4.527 0.000 0.000 0.299 5007 F C 1.863 177.516 175.800 -0.245 0.000 1.090 5007 F CA 2.492 60.400 58.000 -0.153 0.000 1.307 5007 F CB 0.075 38.960 39.000 -0.193 0.000 1.019 5007 F HN 0.847 nan 8.300 nan 0.000 0.489 5008 H N -1.365 117.758 119.070 0.089 0.000 2.430 5008 H HA 0.212 4.768 4.556 -0.000 0.000 0.297 5008 H C 2.067 177.430 175.328 0.058 0.000 1.016 5008 H CA 1.019 57.114 56.048 0.078 0.000 1.294 5008 H CB -0.188 29.677 29.762 0.172 0.000 1.465 5008 H HN 0.080 nan 8.280 nan 0.000 0.547 5009 L N -0.256 121.052 121.223 0.142 0.000 2.275 5009 L HA 0.071 4.411 4.340 0.000 0.000 0.215 5009 L C 1.153 178.167 176.870 0.239 0.000 1.119 5009 L CA 0.794 55.738 54.840 0.173 0.000 0.790 5009 L CB -0.372 41.722 42.059 0.057 0.000 0.919 5009 L HN 0.570 nan 8.230 nan 0.000 0.443 5010 G N 1.036 109.853 108.800 0.029 0.000 2.225 5010 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 5010 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 5010 G C -0.197 174.750 174.900 0.079 0.000 1.060 5010 G CA 0.048 45.125 45.100 -0.039 0.000 0.833 5010 G HN 0.242 nan 8.290 nan 0.000 0.498 5011 L N -0.244 121.008 121.223 0.049 0.000 2.333 5011 L HA 0.854 5.194 4.340 0.000 0.000 0.263 5011 L C 0.733 177.616 176.870 0.022 0.000 1.014 5011 L CA -0.599 54.267 54.840 0.044 0.000 0.820 5011 L CB 2.431 44.522 42.059 0.053 0.000 1.352 5011 L HN 0.357 nan 8.230 nan 0.000 0.421 5012 T N -3.476 111.088 114.554 0.016 0.000 2.942 5012 T HA 0.373 4.723 4.350 0.000 0.000 0.289 5012 T C 0.645 175.352 174.700 0.011 0.000 1.044 5012 T CA -0.929 61.177 62.100 0.010 0.000 1.023 5012 T CB 1.940 70.811 68.868 0.004 0.000 1.123 5012 T HN 0.519 nan 8.240 nan 0.000 0.512 5013 K N 0.539 120.945 120.400 0.010 0.000 2.113 5013 K HA -0.206 4.114 4.320 0.000 0.000 0.208 5013 K C 2.013 178.614 176.600 0.003 0.000 1.047 5013 K CA 1.698 57.989 56.287 0.008 0.000 0.928 5013 K CB -0.346 32.159 32.500 0.008 0.000 0.716 5013 K HN 0.570 nan 8.250 nan 0.000 0.446 5014 N N 1.469 120.170 118.700 0.001 0.000 2.166 5014 N HA -0.153 4.587 4.740 0.000 0.000 0.186 5014 N C 1.145 176.652 175.510 -0.005 0.000 1.019 5014 N CA 1.422 54.471 53.050 -0.003 0.000 0.856 5014 N CB -0.063 38.421 38.487 -0.004 0.000 0.993 5014 N HN 0.123 nan 8.380 nan 0.000 0.426 5015 D N -0.286 120.112 120.400 -0.004 0.000 2.178 5015 D HA -0.111 4.529 4.640 0.000 0.000 0.201 5015 D C 1.663 177.960 176.300 -0.005 0.000 0.980 5015 D CA 0.584 54.580 54.000 -0.007 0.000 0.842 5015 D CB -0.096 40.703 40.800 -0.003 0.000 0.948 5015 D HN 0.269 nan 8.370 nan 0.000 0.472 5016 L N 0.380 121.602 121.223 -0.001 0.000 2.217 5016 L HA -0.041 4.299 4.340 0.000 0.000 0.211 5016 L C 0.899 177.766 176.870 -0.006 0.000 1.107 5016 L CA 0.832 55.671 54.840 -0.002 0.000 0.783 5016 L CB -0.410 41.647 42.059 -0.005 0.000 0.919 5016 L HN 0.020 nan 8.230 nan 0.000 0.442 5017 Q N -0.595 119.201 119.800 -0.006 0.000 2.475 5017 Q HA -0.278 4.062 4.340 0.000 0.000 0.280 5017 Q C 1.034 177.029 176.000 -0.008 0.000 1.234 5017 Q CA 0.375 56.174 55.803 -0.007 0.000 0.873 5017 Q CB -2.070 26.664 28.738 -0.007 0.000 1.256 5017 Q HN 0.644 nan 8.270 nan 0.000 0.475 5018 G N -2.039 106.755 108.800 -0.009 0.000 2.141 5018 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 5018 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 5018 G C 0.231 175.119 174.900 -0.019 0.000 0.982 5018 G CA 0.180 45.273 45.100 -0.012 0.000 0.662 5018 G HN 1.063 nan 8.290 nan 0.000 0.527 5019 A N -0.500 122.306 122.820 -0.023 0.000 2.462 5019 A HA 0.643 4.963 4.320 0.000 0.000 0.243 5019 A C 1.017 178.565 177.584 -0.059 0.000 1.076 5019 A CA 1.277 53.292 52.037 -0.036 0.000 0.773 5019 A CB 0.332 19.313 19.000 -0.032 0.000 1.010 5019 A HN 0.555 nan 8.150 nan 0.000 0.493 5020 Q N 0.547 120.300 119.800 -0.078 0.000 2.179 5020 Q HA 0.307 4.647 4.340 0.000 0.000 0.244 5020 Q C -0.501 175.388 176.000 -0.184 0.000 0.808 5020 Q CA -0.032 55.704 55.803 -0.112 0.000 0.955 5020 Q CB 0.772 29.466 28.738 -0.075 0.000 1.141 5020 Q HN 0.714 nan 8.270 nan 0.000 0.485 5021 L N 0.919 122.046 121.223 -0.160 0.000 2.341 5021 L HA 0.778 5.118 4.340 0.000 0.000 0.278 5021 L C -1.562 175.197 176.870 -0.184 0.000 1.005 5021 L CA -0.653 54.074 54.840 -0.189 0.000 0.818 5021 L CB 1.541 43.535 42.059 -0.107 0.000 1.259 5021 L HN -0.084 nan 8.230 nan 0.000 0.418 5022 A N 6.254 128.922 122.820 -0.253 0.000 2.332 5022 A HA 0.601 4.921 4.320 0.000 0.000 0.300 5022 A C -0.714 176.849 177.584 -0.035 0.000 1.153 5022 A CA -0.512 51.445 52.037 -0.134 0.000 0.764 5022 A CB 0.680 19.590 19.000 -0.149 0.000 1.174 5022 A HN 0.691 nan 8.150 nan 0.000 0.467 5023 I N 3.016 123.588 120.570 0.003 0.000 2.452 5023 I HA 0.210 4.380 4.170 0.000 0.000 0.287 5023 I C 0.069 176.223 176.117 0.063 0.000 1.079 5023 I CA -0.137 61.181 61.300 0.030 0.000 1.387 5023 I CB 1.230 39.237 38.000 0.012 0.000 1.404 5023 I HN 0.461 nan 8.210 nan 0.000 0.522 5024 V N 6.329 126.297 119.914 0.089 0.000 2.266 5024 V HA 0.470 4.590 4.120 0.000 0.000 0.271 5024 V C -2.380 173.759 176.094 0.075 0.000 1.032 5024 V CA -1.952 60.413 62.300 0.108 0.000 0.806 5024 V CB 0.224 32.146 31.823 0.164 0.000 1.052 5024 V HN 0.463 nan 8.190 nan 0.000 0.449 5025 P HA 0.308 nan 4.420 nan 0.000 0.277 5025 P C 0.927 178.253 177.300 0.043 0.000 1.271 5025 P CA 0.293 63.414 63.100 0.035 0.000 0.795 5025 P CB 1.641 33.348 31.700 0.012 0.000 1.101 5026 G N -0.626 108.188 108.800 0.025 0.000 2.447 5026 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 5026 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 5026 G C 0.271 175.175 174.900 0.006 0.000 1.184 5026 G CA 0.439 45.551 45.100 0.020 0.000 0.813 5026 G HN 0.495 nan 8.290 nan 0.000 0.540 5027 D N 0.508 120.904 120.400 -0.007 0.000 2.277 5027 D HA 0.268 4.908 4.640 0.000 0.000 0.249 5027 D C -1.383 174.909 176.300 -0.015 0.000 1.134 5027 D CA -2.119 51.869 54.000 -0.021 0.000 0.863 5027 D CB 2.040 42.822 40.800 -0.030 0.000 1.143 5027 D HN -0.100 nan 8.370 nan 0.000 0.458 5028 P HA -0.162 nan 4.420 nan 0.000 0.217 5028 P C 0.875 178.163 177.300 -0.020 0.000 1.151 5028 P CA 1.113 64.214 63.100 0.002 0.000 0.849 5028 P CB 0.434 32.133 31.700 -0.002 0.000 0.787 5029 E N -1.064 119.116 120.200 -0.033 0.000 2.160 5029 E HA -0.158 4.192 4.350 0.000 0.000 0.195 5029 E C 2.063 178.613 176.600 -0.084 0.000 0.991 5029 E CA 0.886 57.255 56.400 -0.051 0.000 0.810 5029 E CB -0.457 29.218 29.700 -0.042 0.000 0.742 5029 E HN 0.047 nan 8.360 nan 0.000 0.466 5030 R N -0.145 120.310 120.500 -0.075 0.000 2.236 5030 R HA -0.003 4.337 4.340 0.000 0.000 0.208 5030 R C 1.954 178.171 176.300 -0.139 0.000 1.036 5030 R CA 0.366 56.412 56.100 -0.090 0.000 1.001 5030 R CB -0.174 30.093 30.300 -0.055 0.000 0.896 5030 R HN 0.152 nan 8.270 nan 0.000 0.464 5031 V N 0.902 120.724 119.914 -0.153 0.000 2.237 5031 V HA -0.268 3.852 4.120 0.000 0.000 0.245 5031 V C 2.410 178.196 176.094 -0.513 0.000 1.046 5031 V CA 2.124 64.290 62.300 -0.223 0.000 1.007 5031 V CB -0.537 31.220 31.823 -0.110 0.000 0.638 5031 V HN 0.386 nan 8.190 nan 0.000 0.445 5032 E N 0.235 119.978 120.200 -0.763 0.000 2.085 5032 E HA -0.284 4.066 4.350 0.000 0.000 0.194 5032 E C 2.256 178.458 176.600 -0.664 0.000 0.994 5032 E CA 1.642 57.320 56.400 -1.204 0.000 0.801 5032 E CB -0.079 29.091 29.700 -0.884 0.000 0.743 5032 E HN 0.589 nan 8.360 nan 0.000 0.453 5033 K N 0.161 120.334 120.400 -0.378 0.000 2.009 5033 K HA -0.168 4.152 4.320 0.000 0.000 0.210 5033 K C 2.290 178.773 176.600 -0.195 0.000 1.049 5033 K CA 1.773 57.922 56.287 -0.229 0.000 0.929 5033 K CB -0.259 32.150 32.500 -0.151 0.000 0.714 5033 K HN 0.240 nan 8.250 nan 0.000 0.440 5034 I N 1.100 121.559 120.570 -0.186 0.000 2.179 5034 I HA -0.275 3.895 4.170 0.000 0.000 0.242 5034 I C 2.539 178.583 176.117 -0.122 0.000 1.088 5034 I CA 1.183 62.408 61.300 -0.124 0.000 1.357 5034 I CB -0.400 37.545 38.000 -0.092 0.000 1.051 5034 I HN 0.163 nan 8.210 nan 0.000 0.409 5035 A N 0.635 123.341 122.820 -0.190 0.000 1.972 5035 A HA -0.125 4.195 4.320 0.000 0.000 0.219 5035 A C 2.415 179.955 177.584 -0.074 0.000 1.169 5035 A CA 1.736 53.706 52.037 -0.111 0.000 0.635 5035 A CB -0.738 18.181 19.000 -0.135 0.000 0.810 5035 A HN 0.444 nan 8.150 nan 0.000 0.446 5036 A N -0.728 122.000 122.820 -0.154 0.000 2.209 5036 A HA 0.242 4.562 4.320 0.000 0.000 0.212 5036 A C 1.715 179.274 177.584 -0.042 0.000 1.158 5036 A CA 0.652 52.640 52.037 -0.082 0.000 0.742 5036 A CB -0.412 18.516 19.000 -0.120 0.000 0.790 5036 A HN 0.459 nan 8.150 nan 0.000 0.472 5037 L N -1.030 120.165 121.223 -0.046 0.000 2.591 5037 L HA 0.199 4.539 4.340 0.000 0.000 0.228 5037 L C 0.554 177.417 176.870 -0.012 0.000 1.133 5037 L CA 0.127 54.950 54.840 -0.028 0.000 0.880 5037 L CB -0.362 41.676 42.059 -0.034 0.000 1.033 5037 L HN 0.436 nan 8.230 nan 0.000 0.450 5038 M N -1.430 118.170 119.600 0.000 0.000 2.796 5038 M HA 0.340 4.820 4.480 0.000 0.000 0.303 5038 M C -0.837 175.479 176.300 0.028 0.000 1.240 5038 M CA -0.923 54.385 55.300 0.014 0.000 0.831 5038 M CB 1.839 34.450 32.600 0.019 0.000 1.750 5038 M HN -0.177 nan 8.290 nan 0.000 0.484 5039 D N 1.307 121.723 120.400 0.027 0.000 2.339 5039 D HA 0.144 4.784 4.640 0.000 0.000 0.245 5039 D C -0.297 176.030 176.300 0.045 0.000 1.115 5039 D CA 0.101 54.119 54.000 0.030 0.000 0.917 5039 D CB 0.536 41.348 40.800 0.020 0.000 1.192 5039 D HN 0.452 nan 8.370 nan 0.000 0.428 5040 K N -0.583 119.845 120.400 0.047 0.000 3.156 5040 K HA -0.141 4.179 4.320 0.000 0.000 0.266 5040 K C -2.277 174.373 176.600 0.085 0.000 0.966 5040 K CA 0.112 56.430 56.287 0.051 0.000 0.719 5040 K CB -1.390 31.129 32.500 0.031 0.000 1.333 5040 K HN 0.391 nan 8.250 nan 0.000 0.468 5041 P HA 0.151 nan 4.420 nan 0.000 0.276 5041 P C -0.446 177.005 177.300 0.252 0.000 1.243 5041 P CA -0.118 63.143 63.100 0.268 0.000 0.768 5041 P CB 1.566 33.462 31.700 0.327 0.000 0.856 5042 V N 3.690 123.674 119.914 0.116 0.000 2.709 5042 V HA 0.377 4.497 4.120 0.000 0.000 0.308 5042 V C -0.269 175.342 176.094 -0.805 0.000 1.062 5042 V CA -1.176 60.950 62.300 -0.291 0.000 0.901 5042 V CB 2.225 33.943 31.823 -0.174 0.000 1.003 5042 V HN 0.480 nan 8.190 nan 0.000 0.425 5043 K N 5.443 124.906 120.400 -1.562 0.000 2.412 5043 K HA 0.339 4.659 4.320 0.000 0.000 0.281 5043 K C -0.031 176.152 176.600 -0.696 0.000 1.027 5043 K CA 0.451 55.705 56.287 -1.722 0.000 0.989 5043 K CB 0.921 32.629 32.500 -1.320 0.000 0.935 5043 K HN 0.678 nan 8.250 nan 0.000 0.475 5044 L N 2.166 123.119 121.223 -0.450 0.000 2.416 5044 L HA 0.457 4.797 4.340 0.000 0.000 0.188 5044 L C 0.413 177.207 176.870 -0.125 0.000 1.145 5044 L CA 0.299 55.023 54.840 -0.194 0.000 0.826 5044 L CB -0.014 42.000 42.059 -0.075 0.000 1.064 5044 L HN 0.798 nan 8.230 nan 0.000 0.490 5045 A N -1.192 121.584 122.820 -0.072 0.000 2.609 5045 A HA 0.668 4.988 4.320 0.000 0.000 0.291 5045 A C -1.173 176.348 177.584 -0.105 0.000 1.096 5045 A CA -0.285 51.709 52.037 -0.071 0.000 0.684 5045 A CB 1.862 20.909 19.000 0.078 0.000 1.282 5045 A HN -0.067 nan 8.150 nan 0.000 0.412 5046 S N 0.641 116.124 115.700 -0.362 0.000 2.737 5046 S HA 0.608 5.078 4.470 0.000 0.000 0.269 5046 S C -1.658 172.610 174.600 -0.554 0.000 1.150 5046 S CA -0.514 57.519 58.200 -0.277 0.000 1.077 5046 S CB 0.130 63.254 63.200 -0.128 0.000 1.075 5046 S HN 0.710 nan 8.310 nan 0.000 0.476 5047 H N 3.720 122.860 119.070 0.117 0.000 2.771 5047 H HA 0.560 5.116 4.556 0.000 0.000 0.361 5047 H C 0.622 175.995 175.328 0.075 0.000 1.108 5047 H CA -0.718 55.392 56.048 0.104 0.000 1.201 5047 H CB 1.300 31.142 29.762 0.134 0.000 1.681 5047 H HN 0.574 nan 8.280 nan 0.000 0.534 5048 R N 1.090 121.650 120.500 0.099 0.000 3.812 5048 R HA -0.237 4.103 4.340 0.000 0.000 0.448 5048 R C 0.972 177.122 176.300 -0.251 0.000 0.241 5048 R CA 1.964 58.014 56.100 -0.083 0.000 1.418 5048 R CB -1.095 29.143 30.300 -0.103 0.000 0.951 5048 R HN 0.891 nan 8.270 nan 0.000 0.584 5049 E N 1.889 121.710 120.200 -0.633 0.000 2.451 5049 E HA 0.152 4.502 4.350 0.000 0.000 0.194 5049 E C -0.124 176.166 176.600 -0.516 0.000 1.027 5049 E CA 0.141 56.206 56.400 -0.559 0.000 0.914 5049 E CB -0.029 29.365 29.700 -0.509 0.000 1.054 5049 E HN 0.410 nan 8.360 nan 0.000 0.461 5050 F N 1.382 121.376 119.950 0.074 0.000 2.359 5050 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 5050 F C 0.084 175.933 175.800 0.082 0.000 1.077 5050 F CA -0.945 57.107 58.000 0.086 0.000 1.136 5050 F CB 1.412 40.481 39.000 0.116 0.000 1.387 5050 F HN -0.312 nan 8.300 nan 0.000 0.468 5051 T N 1.764 116.440 114.554 0.202 0.000 2.771 5051 T HA 0.403 4.753 4.350 0.000 0.000 0.291 5051 T C 0.019 174.866 174.700 0.245 0.000 0.954 5051 T CA -0.622 61.589 62.100 0.184 0.000 1.045 5051 T CB 0.959 69.923 68.868 0.160 0.000 0.917 5051 T HN 0.546 nan 8.240 nan 0.000 0.484 5052 S N 2.482 118.329 115.700 0.245 0.000 2.500 5052 S HA 0.740 5.210 4.470 0.000 0.000 0.301 5052 S C -1.496 173.288 174.600 0.307 0.000 1.092 5052 S CA -1.004 57.346 58.200 0.250 0.000 1.030 5052 S CB 1.058 64.356 63.200 0.163 0.000 1.031 5052 S HN 0.653 nan 8.310 nan 0.000 0.483 5053 W N 1.331 122.645 121.300 0.024 0.000 2.781 5053 W HA 0.643 5.302 4.660 -0.002 0.000 0.345 5053 W C 0.240 176.764 176.519 0.008 0.000 1.085 5053 W CA -0.868 56.484 57.345 0.012 0.000 1.198 5053 W CB 1.841 31.306 29.460 0.008 0.000 1.423 5053 W HN 0.714 nan 8.180 nan 0.000 0.532 5054 R N 1.670 122.275 120.500 0.175 0.000 2.589 5054 R HA 0.859 5.199 4.340 0.000 0.000 0.293 5054 R C -0.526 175.858 176.300 0.140 0.000 0.963 5054 R CA -0.253 55.915 56.100 0.114 0.000 0.905 5054 R CB 1.471 31.793 30.300 0.037 0.000 1.144 5054 R HN 0.665 nan 8.270 nan 0.000 0.459 5055 A N 2.732 125.617 122.820 0.109 0.000 2.681 5055 A HA 0.586 4.906 4.320 0.000 0.000 0.278 5055 A C -1.409 176.205 177.584 0.050 0.000 1.272 5055 A CA -0.589 51.505 52.037 0.096 0.000 0.750 5055 A CB 1.629 20.694 19.000 0.107 0.000 1.351 5055 A HN 0.692 nan 8.150 nan 0.000 0.514 5056 E N -0.651 119.572 120.200 0.040 0.000 2.331 5056 E HA 0.655 5.005 4.350 0.000 0.000 0.275 5056 E C -2.168 174.441 176.600 0.015 0.000 0.895 5056 E CA -0.401 56.011 56.400 0.022 0.000 0.753 5056 E CB 2.083 31.794 29.700 0.019 0.000 1.216 5056 E HN 0.500 nan 8.360 nan 0.000 0.434 5057 L N 3.329 124.555 121.223 0.006 0.000 2.476 5057 L HA 0.301 4.641 4.340 0.000 0.000 0.269 5057 L C -1.026 175.843 176.870 -0.001 0.000 0.965 5057 L CA -0.667 54.174 54.840 0.001 0.000 0.845 5057 L CB 1.946 44.003 42.059 -0.003 0.000 1.259 5057 L HN 0.677 nan 8.230 nan 0.000 0.403 5058 D N 2.825 123.224 120.400 -0.001 0.000 2.701 5058 D HA -0.202 4.438 4.640 0.000 0.000 0.235 5058 D C 1.058 177.357 176.300 -0.002 0.000 1.155 5058 D CA 1.523 55.521 54.000 -0.002 0.000 0.649 5058 D CB -0.868 39.929 40.800 -0.004 0.000 1.050 5058 D HN 1.110 nan 8.370 nan 0.000 0.425 5059 G N -0.718 108.082 108.800 0.000 0.000 2.221 5059 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 5059 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 5059 G C 0.100 174.999 174.900 -0.002 0.000 1.041 5059 G CA 0.759 45.859 45.100 0.000 0.000 0.807 5059 G HN 0.456 nan 8.290 nan 0.000 0.502 5060 K N -0.158 120.241 120.400 -0.002 0.000 2.378 5060 K HA 0.749 5.069 4.320 0.000 0.000 0.252 5060 K C 0.373 176.971 176.600 -0.004 0.000 0.931 5060 K CA 0.190 56.474 56.287 -0.006 0.000 0.794 5060 K CB 1.825 34.319 32.500 -0.010 0.000 1.181 5060 K HN 0.676 nan 8.250 nan 0.000 0.425 5061 A N 2.445 125.261 122.820 -0.006 0.000 2.488 5061 A HA 0.429 4.749 4.320 0.000 0.000 0.249 5061 A C -0.462 177.117 177.584 -0.009 0.000 1.083 5061 A CA -0.167 51.868 52.037 -0.003 0.000 0.768 5061 A CB 0.129 19.126 19.000 -0.005 0.000 1.017 5061 A HN 0.418 nan 8.150 nan 0.000 0.496 5062 V N 3.898 123.813 119.914 0.002 0.000 2.914 5062 V HA 0.465 4.585 4.120 0.000 0.000 0.314 5062 V C -0.380 175.724 176.094 0.015 0.000 1.084 5062 V CA -0.707 61.591 62.300 -0.004 0.000 0.963 5062 V CB 1.914 33.737 31.823 0.002 0.000 1.025 5062 V HN 0.734 nan 8.190 nan 0.000 0.432 5063 I N 3.173 123.745 120.570 0.003 0.000 2.474 5063 I HA 0.514 4.684 4.170 0.000 0.000 0.294 5063 I C -0.473 175.674 176.117 0.050 0.000 1.005 5063 I CA -0.607 60.714 61.300 0.034 0.000 1.113 5063 I CB 1.961 39.967 38.000 0.010 0.000 1.289 5063 I HN 0.271 nan 8.210 nan 0.000 0.436 5064 V N 5.202 125.177 119.914 0.101 0.000 2.409 5064 V HA 0.451 4.571 4.120 0.000 0.000 0.291 5064 V C -0.379 175.796 176.094 0.136 0.000 1.020 5064 V CA -0.483 61.873 62.300 0.093 0.000 0.848 5064 V CB 1.989 33.848 31.823 0.059 0.000 0.990 5064 V HN 0.904 nan 8.190 nan 0.000 0.430 5065 C N 5.206 124.580 119.300 0.124 0.000 2.607 5065 C HA 0.684 5.144 4.460 0.000 0.000 0.350 5065 C C 0.538 175.626 174.990 0.163 0.000 1.101 5065 C CA -0.340 58.774 59.018 0.159 0.000 1.282 5065 C CB 0.985 28.816 27.740 0.152 0.000 1.825 5065 C HN 1.065 nan 8.230 nan 0.000 0.460 5066 S N 3.432 119.240 115.700 0.180 0.000 2.593 5066 S HA 0.410 4.880 4.470 0.000 0.000 0.269 5066 S C 0.897 175.662 174.600 0.276 0.000 1.334 5066 S CA 0.487 58.786 58.200 0.166 0.000 1.015 5066 S CB 1.282 64.546 63.200 0.108 0.000 0.912 5066 S HN 1.147 nan 8.310 nan 0.000 0.541 5067 T N -1.976 112.703 114.554 0.207 0.000 2.985 5067 T HA 0.546 4.896 4.350 0.000 0.000 0.254 5067 T C 1.188 175.994 174.700 0.177 0.000 1.021 5067 T CA 0.443 62.704 62.100 0.269 0.000 0.957 5067 T CB -0.756 68.201 68.868 0.148 0.000 1.047 5067 T HN 1.948 nan 8.240 nan 0.000 0.511 5068 G N 1.854 110.680 108.800 0.044 0.000 2.642 5068 G HA2 -0.129 3.832 3.960 0.000 0.000 0.231 5068 G HA3 -0.129 3.832 3.960 0.000 0.000 0.231 5068 G C -0.621 174.272 174.900 -0.013 0.000 1.338 5068 G CA -0.404 44.671 45.100 -0.042 0.000 0.883 5068 G HN 0.678 nan 8.290 nan 0.000 0.570 5069 I N 2.187 122.737 120.570 -0.033 0.000 2.331 5069 I HA 0.565 4.735 4.170 0.000 0.000 0.292 5069 I C 0.997 177.110 176.117 -0.006 0.000 0.998 5069 I CA 0.602 61.889 61.300 -0.022 0.000 1.267 5069 I CB 0.692 38.665 38.000 -0.045 0.000 1.386 5069 I HN 2.056 nan 8.210 nan 0.000 0.476 5070 G N 3.869 112.672 108.800 0.005 0.000 2.663 5070 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 5070 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 5070 G C 0.552 175.459 174.900 0.011 0.000 1.246 5070 G CA -0.448 44.657 45.100 0.007 0.000 0.795 5070 G HN 0.932 nan 8.290 nan 0.000 0.627 5071 G N 0.408 109.210 108.800 0.004 0.000 2.422 5071 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 5071 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 5071 G C 0.161 175.061 174.900 -0.001 0.000 1.146 5071 G CA 2.068 47.166 45.100 -0.003 0.000 0.769 5071 G HN 0.695 nan 8.290 nan 0.000 0.547 5072 P HA -0.177 nan 4.420 nan 0.000 0.214 5072 P C 2.482 179.799 177.300 0.029 0.000 1.169 5072 P CA 2.595 65.689 63.100 -0.010 0.000 0.908 5072 P CB -0.286 31.407 31.700 -0.012 0.000 0.791 5073 S N -2.295 113.445 115.700 0.067 0.000 2.428 5073 S HA -0.098 4.372 4.470 0.000 0.000 0.230 5073 S C 1.877 176.605 174.600 0.213 0.000 1.014 5073 S CA 1.695 60.006 58.200 0.185 0.000 0.957 5073 S CB -1.883 61.411 63.200 0.158 0.000 0.784 5073 S HN 0.102 nan 8.310 nan 0.000 0.499 5074 T N 2.995 117.612 114.554 0.104 0.000 2.788 5074 T HA -0.091 4.259 4.350 0.000 0.000 0.268 5074 T C 2.284 176.959 174.700 -0.042 0.000 1.044 5074 T CA 1.671 63.797 62.100 0.042 0.000 1.139 5074 T CB -0.679 68.190 68.868 0.003 0.000 0.867 5074 T HN 0.795 nan 8.240 nan 0.000 0.454 5075 S N 1.192 116.875 115.700 -0.028 0.000 2.423 5075 S HA -0.001 4.469 4.470 0.000 0.000 0.231 5075 S C 2.035 176.613 174.600 -0.035 0.000 1.014 5075 S CA 0.622 58.807 58.200 -0.025 0.000 0.965 5075 S CB -0.696 62.572 63.200 0.114 0.000 0.785 5075 S HN 0.502 nan 8.310 nan 0.000 0.495 5076 I N 1.973 122.500 120.570 -0.071 0.000 2.233 5076 I HA -0.034 4.136 4.170 0.000 0.000 0.243 5076 I C 3.097 179.040 176.117 -0.290 0.000 1.093 5076 I CA 0.967 62.160 61.300 -0.178 0.000 1.380 5076 I CB -0.709 37.120 38.000 -0.285 0.000 1.067 5076 I HN 0.406 nan 8.210 nan 0.000 0.413 5077 A N 0.697 123.285 122.820 -0.386 0.000 1.851 5077 A HA -0.173 4.147 4.320 0.000 0.000 0.216 5077 A C 2.427 179.934 177.584 -0.129 0.000 1.195 5077 A CA 2.009 53.825 52.037 -0.369 0.000 0.622 5077 A CB -1.126 17.746 19.000 -0.213 0.000 0.831 5077 A HN 0.214 nan 8.150 nan 0.000 0.444 5078 V N 0.335 120.160 119.914 -0.149 0.000 2.332 5078 V HA -0.284 3.837 4.120 0.000 0.000 0.248 5078 V C 2.648 178.647 176.094 -0.159 0.000 1.055 5078 V CA 2.599 64.725 62.300 -0.291 0.000 1.038 5078 V CB -0.857 30.582 31.823 -0.639 0.000 0.651 5078 V HN 0.784 nan 8.190 nan 0.000 0.450 5079 E N 0.859 120.990 120.200 -0.115 0.000 2.051 5079 E HA -0.240 4.110 4.350 0.000 0.000 0.192 5079 E C 2.094 178.716 176.600 0.037 0.000 0.991 5079 E CA 1.975 58.366 56.400 -0.015 0.000 0.799 5079 E CB -0.301 29.421 29.700 0.036 0.000 0.748 5079 E HN 0.687 nan 8.360 nan 0.000 0.449 5080 E N -0.284 119.924 120.200 0.014 0.000 2.216 5080 E HA -0.049 4.301 4.350 0.000 0.000 0.192 5080 E C 2.178 178.815 176.600 0.062 0.000 0.988 5080 E CA 0.582 57.003 56.400 0.036 0.000 0.834 5080 E CB -0.019 29.688 29.700 0.011 0.000 0.772 5080 E HN 0.321 nan 8.360 nan 0.000 0.479 5081 L N 0.530 121.814 121.223 0.102 0.000 2.156 5081 L HA -0.089 4.251 4.340 0.000 0.000 0.208 5081 L C 2.533 179.514 176.870 0.186 0.000 1.095 5081 L CA 0.759 55.694 54.840 0.157 0.000 0.770 5081 L CB -0.321 41.905 42.059 0.277 0.000 0.914 5081 L HN 0.120 nan 8.230 nan 0.000 0.439 5082 A N -0.611 122.369 122.820 0.266 0.000 1.969 5082 A HA -0.223 4.097 4.320 0.000 0.000 0.218 5082 A C 2.194 179.847 177.584 0.114 0.000 1.169 5082 A CA 1.269 53.443 52.037 0.227 0.000 0.635 5082 A CB -0.365 18.755 19.000 0.201 0.000 0.810 5082 A HN 0.446 nan 8.150 nan 0.000 0.445 5083 Q N -0.876 118.978 119.800 0.090 0.000 2.291 5083 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 5083 Q C 1.411 177.441 176.000 0.049 0.000 0.970 5083 Q CA 0.871 56.712 55.803 0.063 0.000 0.876 5083 Q CB -0.114 28.659 28.738 0.059 0.000 0.935 5083 Q HN 0.682 nan 8.270 nan 0.000 0.455 5084 L N -2.108 119.144 121.223 0.049 0.000 2.616 5084 L HA 0.240 4.580 4.340 0.000 0.000 0.229 5084 L C 1.155 178.035 176.870 0.016 0.000 1.110 5084 L CA 0.476 55.334 54.840 0.030 0.000 0.884 5084 L CB 0.726 42.803 42.059 0.029 0.000 1.115 5084 L HN 0.330 nan 8.230 nan 0.000 0.481 5085 G N -0.330 108.480 108.800 0.017 0.000 2.318 5085 G HA2 -0.141 3.819 3.960 0.000 0.000 0.172 5085 G HA3 -0.141 3.819 3.960 0.000 0.000 0.172 5085 G C 0.182 175.058 174.900 -0.040 0.000 1.002 5085 G CA -0.724 44.373 45.100 -0.004 0.000 0.697 5085 G HN 0.008 nan 8.290 nan 0.000 0.483 5086 I N 1.759 122.284 120.570 -0.075 0.000 2.598 5086 I HA 0.313 4.483 4.170 0.000 0.000 0.284 5086 I C 1.254 177.237 176.117 -0.223 0.000 1.140 5086 I CA 0.256 61.403 61.300 -0.255 0.000 1.420 5086 I CB 0.959 38.662 38.000 -0.496 0.000 1.387 5086 I HN 0.094 nan 8.210 nan 0.000 0.553 5087 R N 3.068 123.431 120.500 -0.228 0.000 2.394 5087 R HA 0.179 4.519 4.340 0.000 0.000 0.220 5087 R C -0.045 176.214 176.300 -0.068 0.000 0.887 5087 R CA 0.254 56.319 56.100 -0.058 0.000 1.034 5087 R CB 0.335 30.627 30.300 -0.014 0.000 1.179 5087 R HN 0.496 nan 8.270 nan 0.000 0.561 5088 T N 1.683 116.079 114.554 -0.264 0.000 2.809 5088 T HA 0.542 4.892 4.350 0.000 0.000 0.284 5088 T C -0.935 173.560 174.700 -0.341 0.000 0.992 5088 T CA -0.274 61.732 62.100 -0.158 0.000 0.957 5088 T CB 0.896 69.707 68.868 -0.094 0.000 0.942 5088 T HN -0.161 nan 8.240 nan 0.000 0.439 5089 F N 3.009 122.953 119.950 -0.009 0.000 2.427 5089 F HA 0.508 5.036 4.527 0.001 0.000 0.348 5089 F C -0.064 175.729 175.800 -0.011 0.000 1.125 5089 F CA -1.027 56.966 58.000 -0.011 0.000 0.989 5089 F CB 1.106 40.093 39.000 -0.021 0.000 1.165 5089 F HN 0.235 nan 8.300 nan 0.000 0.442 5090 L N 4.593 125.888 121.223 0.119 0.000 2.276 5090 L HA 0.510 4.850 4.340 0.000 0.000 0.286 5090 L C 0.018 176.935 176.870 0.078 0.000 1.024 5090 L CA -0.665 54.219 54.840 0.073 0.000 0.826 5090 L CB 1.535 43.609 42.059 0.026 0.000 1.211 5090 L HN 0.584 nan 8.230 nan 0.000 0.422 5091 R N 4.562 125.103 120.500 0.068 0.000 2.297 5091 R HA 0.577 4.917 4.340 0.000 0.000 0.308 5091 R C -1.028 175.291 176.300 0.031 0.000 1.029 5091 R CA -0.400 55.732 56.100 0.053 0.000 0.929 5091 R CB 1.360 31.686 30.300 0.044 0.000 1.046 5091 R HN 0.649 nan 8.270 nan 0.000 0.461 5092 I N 4.073 124.659 120.570 0.026 0.000 2.433 5092 I HA 0.657 4.827 4.170 0.000 0.000 0.292 5092 I C -0.603 175.523 176.117 0.015 0.000 1.001 5092 I CA -0.286 61.023 61.300 0.015 0.000 1.119 5092 I CB 1.733 39.737 38.000 0.006 0.000 1.289 5092 I HN 0.872 nan 8.210 nan 0.000 0.438 5093 G N 3.899 112.708 108.800 0.014 0.000 2.870 5093 G HA2 0.630 4.590 3.960 0.000 0.000 0.299 5093 G HA3 0.630 4.590 3.960 0.000 0.000 0.299 5093 G C -1.178 173.732 174.900 0.017 0.000 1.324 5093 G CA -0.294 44.815 45.100 0.016 0.000 0.808 5093 G HN 0.581 nan 8.290 nan 0.000 0.535 5094 T N -2.826 111.743 114.554 0.024 0.000 2.908 5094 T HA 0.738 5.088 4.350 0.000 0.000 0.290 5094 T C -0.597 174.129 174.700 0.043 0.000 1.034 5094 T CA -0.625 61.494 62.100 0.031 0.000 1.010 5094 T CB 2.085 70.972 68.868 0.032 0.000 1.068 5094 T HN 0.885 nan 8.240 nan 0.000 0.481 5095 T N -0.019 114.561 114.554 0.043 0.000 2.894 5095 T HA 0.679 5.029 4.350 0.000 0.000 0.309 5095 T C -0.402 174.324 174.700 0.044 0.000 1.208 5095 T CA -0.450 61.678 62.100 0.046 0.000 1.016 5095 T CB 1.382 70.268 68.868 0.030 0.000 1.192 5095 T HN 1.155 nan 8.240 nan 0.000 0.491 5096 G N 1.825 110.654 108.800 0.049 0.000 2.347 5096 G HA2 0.620 4.580 3.960 0.000 0.000 0.314 5096 G HA3 0.620 4.580 3.960 0.000 0.000 0.314 5096 G C 0.009 174.926 174.900 0.029 0.000 1.126 5096 G CA -0.312 44.812 45.100 0.040 0.000 0.929 5096 G HN 0.986 nan 8.290 nan 0.000 0.441 5097 A N 2.584 125.402 122.820 -0.002 0.000 2.409 5097 A HA 0.448 4.768 4.320 0.000 0.000 0.262 5097 A C 1.250 178.806 177.584 -0.047 0.000 1.113 5097 A CA -0.425 51.585 52.037 -0.044 0.000 0.790 5097 A CB 0.150 19.114 19.000 -0.060 0.000 1.046 5097 A HN 1.246 nan 8.150 nan 0.000 0.496 5098 I N -0.907 119.609 120.570 -0.090 0.000 3.860 5098 I HA 0.146 4.316 4.170 0.000 0.000 0.319 5098 I C 0.221 176.294 176.117 -0.072 0.000 1.279 5098 I CA -0.118 61.137 61.300 -0.076 0.000 1.220 5098 I CB 0.068 37.973 38.000 -0.158 0.000 1.027 5098 I HN 0.387 nan 8.210 nan 0.000 0.428 5099 Q N 2.559 122.302 119.800 -0.096 0.000 2.259 5099 Q HA 0.297 4.637 4.340 0.000 0.000 0.249 5099 Q C -1.602 174.315 176.000 -0.138 0.000 0.914 5099 Q CA -2.071 53.669 55.803 -0.105 0.000 0.904 5099 Q CB 1.233 29.903 28.738 -0.113 0.000 1.213 5099 Q HN 0.084 nan 8.270 nan 0.000 0.428 5100 P HA -0.143 nan 4.420 nan 0.000 0.216 5100 P C 0.341 177.418 177.300 -0.372 0.000 1.153 5100 P CA 1.554 64.453 63.100 -0.335 0.000 0.848 5100 P CB 0.286 31.672 31.700 -0.523 0.000 0.787 5101 H N -0.906 118.135 119.070 -0.049 0.000 2.537 5101 H HA 0.335 4.891 4.556 -0.000 0.000 0.295 5101 H C 0.640 175.912 175.328 -0.093 0.000 1.054 5101 H CA -0.211 55.813 56.048 -0.040 0.000 1.156 5101 H CB -0.192 29.565 29.762 -0.009 0.000 1.468 5101 H HN 0.230 nan 8.280 nan 0.000 0.551 5102 I N 2.620 123.130 120.570 -0.099 0.000 2.328 5102 I HA 0.111 4.281 4.170 0.000 0.000 0.287 5102 I C -0.152 175.936 176.117 -0.048 0.000 1.012 5102 I CA -0.600 60.591 61.300 -0.182 0.000 1.195 5102 I CB 0.895 38.691 38.000 -0.340 0.000 1.350 5102 I HN 0.045 nan 8.210 nan 0.000 0.464 5103 N N 5.345 124.061 118.700 0.026 0.000 2.477 5103 N HA 0.376 5.116 4.740 0.000 0.000 0.284 5103 N C -0.422 175.111 175.510 0.038 0.000 1.182 5103 N CA -0.730 52.341 53.050 0.035 0.000 0.949 5103 N CB 1.753 40.273 38.487 0.056 0.000 1.204 5103 N HN 0.128 nan 8.380 nan 0.000 0.526 5104 V N 0.699 120.631 119.914 0.031 0.000 2.557 5104 V HA 0.208 4.328 4.120 0.000 0.000 0.301 5104 V C 1.487 177.602 176.094 0.035 0.000 1.026 5104 V CA 1.646 63.965 62.300 0.030 0.000 1.137 5104 V CB -0.154 31.684 31.823 0.026 0.000 0.917 5104 V HN 1.099 nan 8.190 nan 0.000 0.484 5105 G N 3.914 112.735 108.800 0.035 0.000 2.218 5105 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 5105 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 5105 G C -0.056 174.870 174.900 0.043 0.000 0.994 5105 G CA -0.061 45.059 45.100 0.033 0.000 0.637 5105 G HN 0.651 nan 8.290 nan 0.000 0.505 5106 D N 0.466 120.907 120.400 0.068 0.000 2.372 5106 D HA 0.465 5.105 4.640 0.000 0.000 0.243 5106 D C 0.482 176.835 176.300 0.089 0.000 1.121 5106 D CA 0.072 54.135 54.000 0.104 0.000 0.898 5106 D CB 1.845 42.769 40.800 0.207 0.000 1.202 5106 D HN 0.145 nan 8.370 nan 0.000 0.428 5107 V N 2.984 122.943 119.914 0.075 0.000 2.427 5107 V HA 0.319 4.439 4.120 0.000 0.000 0.286 5107 V C 0.087 176.227 176.094 0.078 0.000 1.034 5107 V CA -0.613 61.717 62.300 0.050 0.000 0.893 5107 V CB 1.121 32.952 31.823 0.012 0.000 0.982 5107 V HN 0.278 nan 8.190 nan 0.000 0.452 5108 L N 5.829 127.091 121.223 0.065 0.000 2.343 5108 L HA 0.568 4.908 4.340 0.000 0.000 0.278 5108 L C -0.703 176.188 176.870 0.035 0.000 0.996 5108 L CA -0.759 54.124 54.840 0.072 0.000 0.831 5108 L CB 1.930 44.025 42.059 0.060 0.000 1.232 5108 L HN 0.315 nan 8.230 nan 0.000 0.413 5109 V N 1.854 121.786 119.914 0.029 0.000 2.383 5109 V HA 0.232 4.352 4.120 0.000 0.000 0.275 5109 V C 0.486 176.587 176.094 0.011 0.000 1.036 5109 V CA -0.349 61.956 62.300 0.010 0.000 0.889 5109 V CB 1.418 33.236 31.823 -0.007 0.000 0.985 5109 V HN 0.719 nan 8.190 nan 0.000 0.459 5110 T N 3.919 118.475 114.554 0.005 0.000 2.737 5110 T HA 0.154 4.504 4.350 0.000 0.000 0.296 5110 T C 1.439 176.141 174.700 0.003 0.000 0.922 5110 T CA 0.269 62.369 62.100 0.000 0.000 1.079 5110 T CB 1.073 69.937 68.868 -0.006 0.000 0.892 5110 T HN 0.978 nan 8.240 nan 0.000 0.514 5111 T N 1.375 115.933 114.554 0.007 0.000 2.770 5111 T HA 0.379 4.729 4.350 0.000 0.000 0.258 5111 T C 0.818 175.524 174.700 0.010 0.000 1.039 5111 T CA 0.410 62.521 62.100 0.018 0.000 1.143 5111 T CB 0.069 68.953 68.868 0.026 0.000 0.866 5111 T HN 0.748 nan 8.240 nan 0.000 0.428 5112 A N -0.104 122.713 122.820 -0.006 0.000 2.599 5112 A HA 0.711 5.031 4.320 0.000 0.000 0.290 5112 A C -1.062 176.500 177.584 -0.036 0.000 1.101 5112 A CA -0.868 51.159 52.037 -0.017 0.000 0.674 5112 A CB 1.435 20.422 19.000 -0.023 0.000 1.277 5112 A HN 0.287 nan 8.150 nan 0.000 0.419 5113 S N -0.474 115.201 115.700 -0.041 0.000 2.542 5113 S HA 0.571 5.041 4.470 0.000 0.000 0.293 5113 S C -0.634 173.911 174.600 -0.092 0.000 1.089 5113 S CA -0.540 57.619 58.200 -0.068 0.000 0.961 5113 S CB 1.717 64.888 63.200 -0.047 0.000 1.062 5113 S HN 0.844 nan 8.310 nan 0.000 0.483 5114 V N 3.354 123.165 119.914 -0.172 0.000 2.415 5114 V HA 0.186 4.306 4.120 0.000 0.000 0.267 5114 V C 0.589 176.591 176.094 -0.153 0.000 1.042 5114 V CA -0.144 62.012 62.300 -0.240 0.000 1.000 5114 V CB -0.260 31.223 31.823 -0.568 0.000 1.015 5114 V HN 0.693 nan 8.190 nan 0.000 0.478 5115 R N 5.522 125.985 120.500 -0.062 0.000 2.878 5115 R HA 0.246 4.587 4.340 0.000 0.000 0.239 5115 R C 0.074 176.402 176.300 0.047 0.000 1.515 5115 R CA -0.040 56.065 56.100 0.008 0.000 1.210 5115 R CB -0.086 30.244 30.300 0.049 0.000 1.209 5115 R HN 0.677 nan 8.270 nan 0.000 0.610 5116 L N 2.143 123.401 121.223 0.059 0.000 2.912 5116 L HA 0.150 4.490 4.340 0.000 0.000 0.240 5116 L C 0.276 177.235 176.870 0.149 0.000 1.262 5116 L CA -0.319 54.627 54.840 0.178 0.000 1.058 5116 L CB -0.742 41.484 42.059 0.279 0.000 1.383 5116 L HN 0.501 nan 8.230 nan 0.000 0.512 5117 D N -1.268 119.194 120.400 0.103 0.000 2.553 5117 D HA 0.327 4.967 4.640 0.000 0.000 0.249 5117 D C 0.665 177.023 176.300 0.097 0.000 1.062 5117 D CA -0.329 53.720 54.000 0.081 0.000 1.085 5117 D CB 1.962 42.792 40.800 0.050 0.000 1.350 5117 D HN -0.061 nan 8.370 nan 0.000 0.575 5118 G N -0.794 108.052 108.800 0.077 0.000 2.641 5118 G HA2 0.195 4.155 3.960 0.000 0.000 0.207 5118 G HA3 0.195 4.155 3.960 0.000 0.000 0.207 5118 G C 1.371 176.324 174.900 0.089 0.000 1.137 5118 G CA 0.631 45.792 45.100 0.102 0.000 0.824 5118 G HN 0.625 nan 8.290 nan 0.000 0.547 5119 A N 1.712 124.507 122.820 -0.041 0.000 2.024 5119 A HA -0.070 4.250 4.320 0.000 0.000 0.220 5119 A C 2.660 180.348 177.584 0.173 0.000 1.164 5119 A CA 2.613 54.574 52.037 -0.128 0.000 0.643 5119 A CB -0.664 18.299 19.000 -0.062 0.000 0.806 5119 A HN 0.741 nan 8.150 nan 0.000 0.451 5120 S N -0.061 115.752 115.700 0.189 0.000 2.402 5120 S HA -0.061 4.409 4.470 0.000 0.000 0.229 5120 S C 1.677 176.439 174.600 0.270 0.000 1.021 5120 S CA 1.334 59.679 58.200 0.242 0.000 0.974 5120 S CB -0.681 62.604 63.200 0.142 0.000 0.800 5120 S HN 0.433 nan 8.310 nan 0.000 0.484 5121 L N 0.941 122.308 121.223 0.241 0.000 2.456 5121 L HA 0.029 4.369 4.340 0.000 0.000 0.224 5121 L C 2.204 179.150 176.870 0.126 0.000 1.148 5121 L CA 0.929 55.876 54.840 0.178 0.000 0.825 5121 L CB -0.644 41.505 42.059 0.151 0.000 0.937 5121 L HN 0.489 nan 8.230 nan 0.000 0.450 5122 H N -1.982 117.063 119.070 -0.041 0.000 2.547 5122 H HA 0.049 4.605 4.556 0.000 0.000 0.266 5122 H C 1.157 176.170 175.328 -0.525 0.000 0.988 5122 H CA 0.591 56.479 56.048 -0.267 0.000 1.147 5122 H CB 0.459 30.018 29.762 -0.338 0.000 1.365 5122 H HN 0.361 nan 8.280 nan 0.000 0.589 5123 F N -0.344 119.626 119.950 0.034 0.000 2.699 5123 F HA 0.436 4.963 4.527 0.001 0.000 0.295 5123 F C 0.781 176.490 175.800 -0.152 0.000 1.052 5123 F CA -0.007 57.956 58.000 -0.063 0.000 1.239 5123 F CB 1.110 40.062 39.000 -0.079 0.000 1.018 5123 F HN -0.037 nan 8.300 nan 0.000 0.627 5124 A N 0.402 123.245 122.820 0.039 0.000 2.589 5124 A HA 0.620 4.940 4.320 0.000 0.000 0.296 5124 A C -2.786 174.818 177.584 0.033 0.000 1.062 5124 A CA -1.383 50.602 52.037 -0.086 0.000 0.686 5124 A CB 0.625 19.387 19.000 -0.395 0.000 1.282 5124 A HN -0.179 nan 8.150 nan 0.000 0.404 5125 P HA 0.104 nan 4.420 nan 0.000 0.271 5125 P C 0.858 178.236 177.300 0.130 0.000 1.244 5125 P CA -0.212 62.934 63.100 0.077 0.000 0.793 5125 P CB 0.415 32.155 31.700 0.067 0.000 0.984 5126 M N 0.910 120.573 119.600 0.105 0.000 2.202 5126 M HA -0.171 4.309 4.480 0.000 0.000 0.262 5126 M C 1.542 177.912 176.300 0.117 0.000 1.063 5126 M CA 1.913 57.278 55.300 0.109 0.000 1.097 5126 M CB -1.308 31.341 32.600 0.081 0.000 1.382 5126 M HN 0.294 nan 8.290 nan 0.000 0.413 5127 E N -0.804 119.465 120.200 0.115 0.000 2.160 5127 E HA -0.116 4.234 4.350 0.000 0.000 0.195 5127 E C 0.366 177.036 176.600 0.117 0.000 0.991 5127 E CA 0.664 57.123 56.400 0.098 0.000 0.810 5127 E CB -0.502 29.250 29.700 0.087 0.000 0.742 5127 E HN 0.485 nan 8.360 nan 0.000 0.466 5128 F N 2.505 122.472 119.950 0.029 0.000 2.529 5128 F HA 0.120 4.647 4.527 -0.000 0.000 0.365 5128 F C -1.974 173.840 175.800 0.024 0.000 1.102 5128 F CA -2.577 55.440 58.000 0.028 0.000 1.271 5128 F CB 0.555 39.578 39.000 0.037 0.000 1.120 5128 F HN -0.112 nan 8.300 nan 0.000 0.579 5129 P HA 0.181 nan 4.420 nan 0.000 0.285 5129 P C -1.311 175.957 177.300 -0.054 0.000 1.259 5129 P CA -0.479 62.499 63.100 -0.204 0.000 0.794 5129 P CB 1.328 32.858 31.700 -0.284 0.000 0.940 5130 A N 3.848 126.690 122.820 0.037 0.000 3.026 5130 A HA 0.273 4.593 4.320 0.000 0.000 0.272 5130 A C 0.226 177.820 177.584 0.017 0.000 1.782 5130 A CA -0.273 51.803 52.037 0.064 0.000 1.451 5130 A CB -0.976 18.051 19.000 0.044 0.000 1.081 5130 A HN 0.460 nan 8.150 nan 0.000 0.611 5131 V N 1.750 121.669 119.914 0.009 0.000 2.532 5131 V HA 0.699 4.819 4.120 0.000 0.000 0.295 5131 V C 0.646 176.757 176.094 0.029 0.000 1.041 5131 V CA -0.243 62.056 62.300 -0.002 0.000 0.926 5131 V CB 1.478 33.275 31.823 -0.043 0.000 0.992 5131 V HN 0.907 nan 8.190 nan 0.000 0.457 5132 A N 4.221 127.060 122.820 0.031 0.000 2.386 5132 A HA 0.381 4.701 4.320 0.000 0.000 0.248 5132 A C 0.080 177.705 177.584 0.068 0.000 1.082 5132 A CA -0.147 51.915 52.037 0.042 0.000 0.789 5132 A CB 0.135 19.153 19.000 0.029 0.000 1.025 5132 A HN 1.032 nan 8.150 nan 0.000 0.490 5133 D N 0.054 120.498 120.400 0.073 0.000 2.414 5133 D HA 0.099 4.739 4.640 0.000 0.000 0.242 5133 D C 0.639 177.008 176.300 0.115 0.000 1.129 5133 D CA 0.015 54.075 54.000 0.100 0.000 0.885 5133 D CB 0.176 41.027 40.800 0.085 0.000 1.198 5133 D HN 0.379 nan 8.370 nan 0.000 0.437 5134 F N 3.678 123.635 119.950 0.011 0.000 2.146 5134 F HA -0.028 4.500 4.527 0.001 0.000 0.298 5134 F C 2.028 177.832 175.800 0.007 0.000 1.096 5134 F CA 1.583 59.587 58.000 0.006 0.000 1.275 5134 F CB -0.404 38.597 39.000 0.003 0.000 1.008 5134 F HN 0.484 nan 8.300 nan 0.000 0.480 5135 A N -0.490 122.314 122.820 -0.027 0.000 1.902 5135 A HA -0.203 4.117 4.320 0.000 0.000 0.217 5135 A C 2.366 179.861 177.584 -0.148 0.000 1.181 5135 A CA 1.785 53.753 52.037 -0.115 0.000 0.623 5135 A CB -1.659 17.348 19.000 0.012 0.000 0.818 5135 A HN 0.560 nan 8.150 nan 0.000 0.443 5136 C N -0.981 118.272 119.300 -0.079 0.000 2.432 5136 C HA -0.093 4.367 4.460 0.000 0.000 0.277 5136 C C 3.060 177.989 174.990 -0.101 0.000 1.249 5136 C CA 1.582 60.563 59.018 -0.062 0.000 1.725 5136 C CB -1.554 26.180 27.740 -0.009 0.000 2.028 5136 C HN 0.660 nan 8.230 nan 0.000 0.477 5137 T N 0.604 115.080 114.554 -0.130 0.000 2.720 5137 T HA -0.176 4.174 4.350 0.000 0.000 0.268 5137 T C 1.745 176.311 174.700 -0.224 0.000 1.037 5137 T CA 2.189 64.201 62.100 -0.146 0.000 1.144 5137 T CB -0.612 68.183 68.868 -0.120 0.000 0.864 5137 T HN 0.610 nan 8.240 nan 0.000 0.444 5138 T N 2.138 116.455 114.554 -0.396 0.000 2.652 5138 T HA -0.056 4.294 4.350 0.000 0.000 0.267 5138 T C 2.447 177.025 174.700 -0.202 0.000 1.039 5138 T CA 1.269 63.136 62.100 -0.387 0.000 1.153 5138 T CB -0.653 67.871 68.868 -0.573 0.000 0.863 5138 T HN 0.456 nan 8.240 nan 0.000 0.428 5139 A N 0.865 123.588 122.820 -0.162 0.000 1.972 5139 A HA 0.013 4.333 4.320 0.000 0.000 0.219 5139 A C 2.307 179.844 177.584 -0.077 0.000 1.169 5139 A CA 1.193 53.172 52.037 -0.098 0.000 0.635 5139 A CB -0.793 18.162 19.000 -0.075 0.000 0.810 5139 A HN 0.467 nan 8.150 nan 0.000 0.446 5140 L N -0.890 120.285 121.223 -0.080 0.000 2.023 5140 L HA -0.127 4.213 4.340 0.000 0.000 0.205 5140 L C 2.554 179.390 176.870 -0.057 0.000 1.073 5140 L CA 1.057 55.862 54.840 -0.057 0.000 0.745 5140 L CB -0.516 41.514 42.059 -0.048 0.000 0.900 5140 L HN 0.234 nan 8.230 nan 0.000 0.435 5141 V N -0.208 119.664 119.914 -0.071 0.000 2.343 5141 V HA -0.279 3.841 4.120 0.000 0.000 0.247 5141 V C 2.344 178.404 176.094 -0.057 0.000 1.051 5141 V CA 1.829 64.091 62.300 -0.062 0.000 1.036 5141 V CB -0.513 31.269 31.823 -0.068 0.000 0.654 5141 V HN 0.450 nan 8.190 nan 0.000 0.451 5142 E N 0.125 120.286 120.200 -0.065 0.000 2.106 5142 E HA -0.147 4.203 4.350 0.000 0.000 0.192 5142 E C 2.293 178.867 176.600 -0.043 0.000 0.984 5142 E CA 1.182 57.551 56.400 -0.052 0.000 0.806 5142 E CB -0.275 29.391 29.700 -0.057 0.000 0.750 5142 E HN 0.607 nan 8.360 nan 0.000 0.458 5143 A N 1.275 124.069 122.820 -0.043 0.000 1.968 5143 A HA -0.010 4.310 4.320 0.000 0.000 0.217 5143 A C 2.320 179.885 177.584 -0.032 0.000 1.169 5143 A CA 1.366 53.383 52.037 -0.035 0.000 0.638 5143 A CB -0.355 18.624 19.000 -0.034 0.000 0.812 5143 A HN 0.277 nan 8.150 nan 0.000 0.446 5144 A N 0.002 122.800 122.820 -0.036 0.000 1.873 5144 A HA -0.106 4.214 4.320 0.000 0.000 0.215 5144 A C 2.095 179.657 177.584 -0.037 0.000 1.186 5144 A CA 1.659 53.675 52.037 -0.035 0.000 0.616 5144 A CB -0.358 18.619 19.000 -0.039 0.000 0.823 5144 A HN 0.490 nan 8.150 nan 0.000 0.442 5145 K N 0.365 120.742 120.400 -0.039 0.000 2.217 5145 K HA -0.075 4.245 4.320 0.000 0.000 0.202 5145 K C 2.223 178.805 176.600 -0.030 0.000 1.051 5145 K CA 1.291 57.556 56.287 -0.037 0.000 0.952 5145 K CB -0.111 32.367 32.500 -0.037 0.000 0.736 5145 K HN 0.643 nan 8.250 nan 0.000 0.453 5146 S N 1.177 116.861 115.700 -0.028 0.000 2.481 5146 S HA -0.079 4.391 4.470 0.000 0.000 0.231 5146 S C 1.836 176.424 174.600 -0.021 0.000 0.996 5146 S CA 0.696 58.882 58.200 -0.023 0.000 0.942 5146 S CB -0.487 62.700 63.200 -0.022 0.000 0.768 5146 S HN 0.461 nan 8.310 nan 0.000 0.520 5147 I N -3.150 117.407 120.570 -0.022 0.000 4.018 5147 I HA 0.605 4.775 4.170 0.000 0.000 0.337 5147 I C 1.399 177.504 176.117 -0.020 0.000 1.327 5147 I CA 0.224 61.513 61.300 -0.019 0.000 1.100 5147 I CB 0.075 38.064 38.000 -0.018 0.000 1.025 5147 I HN 0.310 nan 8.210 nan 0.000 0.396 5148 G N 1.517 110.303 108.800 -0.024 0.000 2.175 5148 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 5148 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 5148 G C 0.467 175.350 174.900 -0.028 0.000 0.982 5148 G CA -0.066 45.020 45.100 -0.025 0.000 0.641 5148 G HN 0.933 nan 8.290 nan 0.000 0.527 5149 A N 0.460 123.262 122.820 -0.029 0.000 2.462 5149 A HA 0.596 4.917 4.320 0.000 0.000 0.243 5149 A C 0.911 178.465 177.584 -0.051 0.000 1.076 5149 A CA 1.121 53.140 52.037 -0.030 0.000 0.773 5149 A CB 0.210 19.196 19.000 -0.023 0.000 1.010 5149 A HN 0.911 nan 8.150 nan 0.000 0.493 5150 T N 3.317 117.841 114.554 -0.050 0.000 2.761 5150 T HA 0.360 4.710 4.350 0.000 0.000 0.287 5150 T C 0.252 174.853 174.700 -0.165 0.000 0.931 5150 T CA 0.531 62.570 62.100 -0.101 0.000 1.164 5150 T CB -0.390 68.454 68.868 -0.041 0.000 0.876 5150 T HN 0.661 nan 8.240 nan 0.000 0.534 5151 T N 4.345 118.734 114.554 -0.274 0.000 2.856 5151 T HA 0.434 4.784 4.350 0.000 0.000 0.283 5151 T C -0.487 173.928 174.700 -0.475 0.000 1.008 5151 T CA -0.862 61.093 62.100 -0.242 0.000 0.997 5151 T CB 1.077 69.872 68.868 -0.121 0.000 0.992 5151 T HN 0.558 nan 8.240 nan 0.000 0.454 5152 H N 0.621 119.691 119.070 -0.001 0.000 2.589 5152 H HA 0.514 5.070 4.556 0.000 0.000 0.351 5152 H C -1.131 174.195 175.328 -0.003 0.000 1.074 5152 H CA -0.619 55.429 56.048 0.001 0.000 1.203 5152 H CB 1.924 31.689 29.762 0.006 0.000 1.558 5152 H HN 0.288 nan 8.280 nan 0.000 0.522 5153 V N 2.483 122.456 119.914 0.098 0.000 2.378 5153 V HA 0.678 4.799 4.120 0.000 0.000 0.288 5153 V C 0.525 176.650 176.094 0.052 0.000 1.016 5153 V CA -0.269 62.062 62.300 0.053 0.000 0.840 5153 V CB 1.074 32.912 31.823 0.026 0.000 0.994 5153 V HN 1.075 nan 8.190 nan 0.000 0.431 5154 G N 3.231 112.052 108.800 0.036 0.000 2.450 5154 G HA2 0.469 4.429 3.960 0.000 0.000 0.273 5154 G HA3 0.469 4.429 3.960 0.000 0.000 0.273 5154 G C -1.482 173.417 174.900 -0.002 0.000 1.221 5154 G CA -0.458 44.654 45.100 0.020 0.000 0.900 5154 G HN 0.422 nan 8.290 nan 0.000 0.483 5155 V N 0.889 120.792 119.914 -0.018 0.000 2.509 5155 V HA 0.614 4.734 4.120 0.000 0.000 0.284 5155 V C 0.148 176.194 176.094 -0.080 0.000 1.047 5155 V CA -0.143 62.130 62.300 -0.045 0.000 0.952 5155 V CB 1.341 33.136 31.823 -0.046 0.000 0.988 5155 V HN 0.706 nan 8.190 nan 0.000 0.469 5156 T N 4.066 118.563 114.554 -0.095 0.000 2.797 5156 T HA 0.600 4.950 4.350 0.000 0.000 0.279 5156 T C 0.054 174.646 174.700 -0.180 0.000 0.991 5156 T CA -0.255 61.773 62.100 -0.120 0.000 0.979 5156 T CB 1.497 70.324 68.868 -0.067 0.000 0.943 5156 T HN 0.885 nan 8.240 nan 0.000 0.444 5157 A N 2.745 125.408 122.820 -0.262 0.000 2.310 5157 A HA 0.558 4.878 4.320 0.000 0.000 0.300 5157 A C 0.504 178.052 177.584 -0.061 0.000 1.269 5157 A CA -0.397 51.453 52.037 -0.312 0.000 0.909 5157 A CB 0.177 18.829 19.000 -0.579 0.000 1.144 5157 A HN 0.637 nan 8.150 nan 0.000 0.540 5158 S N 2.466 118.128 115.700 -0.063 0.000 2.461 5158 S HA 0.503 4.973 4.470 0.000 0.000 0.322 5158 S C 0.027 174.634 174.600 0.011 0.000 1.063 5158 S CA -0.333 57.864 58.200 -0.005 0.000 1.120 5158 S CB 0.350 63.539 63.200 -0.018 0.000 0.968 5158 S HN 0.899 nan 8.310 nan 0.000 0.467 5159 S N 3.043 118.747 115.700 0.007 0.000 2.608 5159 S HA 0.380 4.850 4.470 0.000 0.000 0.291 5159 S C 0.338 174.913 174.600 -0.042 0.000 1.146 5159 S CA -0.587 57.587 58.200 -0.043 0.000 1.043 5159 S CB 1.207 64.297 63.200 -0.183 0.000 1.037 5159 S HN 0.734 nan 8.310 nan 0.000 0.520 5160 D N 1.444 121.822 120.400 -0.036 0.000 2.340 5160 D HA 0.164 4.804 4.640 0.000 0.000 0.220 5160 D C 0.343 176.622 176.300 -0.036 0.000 1.039 5160 D CA 0.577 54.567 54.000 -0.016 0.000 0.866 5160 D CB 0.274 41.085 40.800 0.019 0.000 0.913 5160 D HN 0.679 nan 8.370 nan 0.000 0.523 5161 T N -3.956 110.539 114.554 -0.098 0.000 2.903 5161 T HA 0.270 4.620 4.350 0.000 0.000 0.299 5161 T C 0.454 175.083 174.700 -0.119 0.000 1.093 5161 T CA -0.840 61.215 62.100 -0.074 0.000 1.002 5161 T CB 1.080 69.889 68.868 -0.098 0.000 1.127 5161 T HN -0.119 nan 8.240 nan 0.000 0.488 5162 F N 0.191 120.002 119.950 -0.231 0.000 2.416 5162 F HA 0.175 4.702 4.527 -0.000 0.000 0.296 5162 F C 0.918 176.371 175.800 -0.579 0.000 1.099 5162 F CA 0.856 58.597 58.000 -0.431 0.000 1.427 5162 F CB 0.021 38.699 39.000 -0.536 0.000 1.079 5162 F HN 0.690 nan 8.300 nan 0.000 0.536 5163 Y N 0.154 120.375 120.300 -0.131 0.000 2.543 5163 Y HA 0.173 4.723 4.550 0.000 0.000 0.249 5163 Y C -0.603 175.111 175.900 -0.309 0.000 1.081 5163 Y CA 0.208 58.191 58.100 -0.194 0.000 1.336 5163 Y CB -1.762 36.678 38.460 -0.032 0.000 1.208 5163 Y HN -0.237 nan 8.280 nan 0.000 0.502 5164 P HA -0.055 nan 4.420 nan 0.000 0.219 5164 P C 1.471 178.484 177.300 -0.478 0.000 1.150 5164 P CA 2.090 65.047 63.100 -0.238 0.000 0.814 5164 P CB -0.107 31.513 31.700 -0.133 0.000 0.787 5165 G N 0.084 108.476 108.800 -0.681 0.000 2.448 5165 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 5165 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 5165 G C 1.441 175.819 174.900 -0.870 0.000 1.135 5165 G CA 0.261 44.615 45.100 -1.244 0.000 0.784 5165 G HN 0.339 nan 8.290 nan 0.000 0.543 5166 Q N -0.484 118.828 119.800 -0.813 0.000 2.246 5166 Q HA 0.199 4.539 4.340 0.000 0.000 0.202 5166 Q C 0.122 175.718 176.000 -0.673 0.000 0.883 5166 Q CA -0.217 54.842 55.803 -1.241 0.000 0.952 5166 Q CB 0.338 28.347 28.738 -1.214 0.000 1.078 5166 Q HN 0.561 nan 8.270 nan 0.000 0.493 5167 E N 1.288 121.242 120.200 -0.411 0.000 2.297 5167 E HA -0.236 4.114 4.350 0.000 0.000 0.228 5167 E C -0.904 175.536 176.600 -0.266 0.000 1.213 5167 E CA 0.087 56.322 56.400 -0.274 0.000 0.712 5167 E CB -0.399 29.297 29.700 -0.005 0.000 1.202 5167 E HN 0.328 nan 8.360 nan 0.000 0.376 5168 R N 0.268 120.605 120.500 -0.272 0.000 2.234 5168 R HA 0.167 4.507 4.340 0.000 0.000 0.324 5168 R C 0.339 176.565 176.300 -0.123 0.000 1.054 5168 R CA -0.127 55.915 56.100 -0.098 0.000 0.912 5168 R CB 0.428 30.714 30.300 -0.023 0.000 1.030 5168 R HN 0.202 nan 8.270 nan 0.000 0.455 5169 Y N 0.176 120.501 120.300 0.042 0.000 2.478 5169 Y HA -0.012 4.538 4.550 0.000 0.000 0.261 5169 Y C 0.685 176.604 175.900 0.032 0.000 1.127 5169 Y CA -0.016 58.103 58.100 0.032 0.000 1.288 5169 Y CB 0.241 38.712 38.460 0.019 0.000 1.084 5169 Y HN 0.614 nan 8.280 nan 0.000 0.530 5170 D N 0.317 120.832 120.400 0.192 0.000 2.948 5170 D HA 0.033 4.673 4.640 0.000 0.000 0.241 5170 D C 0.505 176.862 176.300 0.095 0.000 1.198 5170 D CA 0.116 54.198 54.000 0.136 0.000 0.926 5170 D CB -0.613 40.271 40.800 0.141 0.000 1.151 5170 D HN 0.176 nan 8.370 nan 0.000 0.441 5171 T N -4.898 109.685 114.554 0.049 0.000 2.773 5171 T HA 0.231 4.581 4.350 0.000 0.000 0.278 5171 T C 0.790 175.490 174.700 -0.000 0.000 1.011 5171 T CA -1.056 61.021 62.100 -0.038 0.000 1.014 5171 T CB 0.674 69.477 68.868 -0.107 0.000 1.293 5171 T HN 0.089 nan 8.240 nan 0.000 0.554 5172 Y N 1.384 121.611 120.300 -0.121 0.000 2.114 5172 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 5172 Y C 2.640 178.516 175.900 -0.039 0.000 1.165 5172 Y CA 2.826 60.880 58.100 -0.077 0.000 1.148 5172 Y CB -0.346 38.058 38.460 -0.093 0.000 0.972 5172 Y HN 0.729 nan 8.280 nan 0.000 0.504 5173 S N -1.449 114.108 115.700 -0.239 0.000 2.470 5173 S HA 0.239 4.709 4.470 0.000 0.000 0.222 5173 S C 1.844 176.361 174.600 -0.138 0.000 1.024 5173 S CA 0.480 58.498 58.200 -0.304 0.000 0.931 5173 S CB -0.040 63.096 63.200 -0.106 0.000 0.791 5173 S HN 1.007 nan 8.310 nan 0.000 0.513 5174 G N 2.185 110.957 108.800 -0.047 0.000 2.184 5174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 5174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 5174 G C 0.113 175.090 174.900 0.129 0.000 0.975 5174 G CA 0.414 45.542 45.100 0.047 0.000 0.642 5174 G HN 0.995 nan 8.290 nan 0.000 0.536 5175 R N -0.863 119.674 120.500 0.062 0.000 2.668 5175 R HA 0.791 5.131 4.340 0.000 0.000 0.279 5175 R C -0.899 175.402 176.300 0.002 0.000 0.976 5175 R CA -0.894 55.258 56.100 0.086 0.000 0.978 5175 R CB 2.153 32.485 30.300 0.053 0.000 1.133 5175 R HN 0.230 nan 8.270 nan 0.000 0.484 5176 V N 3.049 122.962 119.914 -0.002 0.000 2.531 5176 V HA 0.207 4.327 4.120 0.000 0.000 0.301 5176 V C 0.066 176.192 176.094 0.053 0.000 1.034 5176 V CA -1.105 61.151 62.300 -0.075 0.000 0.865 5176 V CB 1.719 33.354 31.823 -0.314 0.000 0.995 5176 V HN 0.715 nan 8.190 nan 0.000 0.424 5177 V N 5.949 125.916 119.914 0.088 0.000 2.843 5177 V HA -0.037 4.083 4.120 0.000 0.000 0.305 5177 V C 1.915 178.078 176.094 0.116 0.000 1.120 5177 V CA 0.979 63.349 62.300 0.117 0.000 1.254 5177 V CB 0.700 32.617 31.823 0.157 0.000 0.901 5177 V HN 0.989 nan 8.190 nan 0.000 0.503 5178 R N 4.135 124.677 120.500 0.070 0.000 2.113 5178 R HA -0.224 4.116 4.340 0.000 0.000 0.244 5178 R C 2.315 178.614 176.300 -0.001 0.000 1.142 5178 R CA 2.514 58.637 56.100 0.037 0.000 0.953 5178 R CB -0.359 29.951 30.300 0.017 0.000 0.860 5178 R HN 0.853 nan 8.270 nan 0.000 0.438 5179 R N -0.586 119.889 120.500 -0.043 0.000 2.117 5179 R HA -0.183 4.157 4.340 0.000 0.000 0.243 5179 R C 1.475 177.582 176.300 -0.322 0.000 1.143 5179 R CA 2.070 58.043 56.100 -0.212 0.000 0.968 5179 R CB -0.231 29.887 30.300 -0.303 0.000 0.863 5179 R HN 0.320 nan 8.270 nan 0.000 0.444 5180 F N 0.171 120.139 119.950 0.030 0.000 2.721 5180 F HA 0.238 4.765 4.527 0.000 0.000 0.301 5180 F C 0.698 176.501 175.800 0.004 0.000 1.096 5180 F CA -0.301 57.718 58.000 0.031 0.000 1.308 5180 F CB 0.377 39.395 39.000 0.029 0.000 1.086 5180 F HN -0.195 nan 8.300 nan 0.000 0.587 5181 K N 0.893 121.381 120.400 0.146 0.000 2.402 5181 K HA 0.267 4.587 4.320 0.000 0.000 0.285 5181 K C 1.023 177.682 176.600 0.098 0.000 1.054 5181 K CA 0.849 57.229 56.287 0.154 0.000 1.001 5181 K CB -0.009 32.576 32.500 0.142 0.000 0.946 5181 K HN 0.381 nan 8.250 nan 0.000 0.473 5182 G N 2.610 111.491 108.800 0.135 0.000 2.136 5182 G HA2 -0.323 3.637 3.960 0.000 0.000 0.242 5182 G HA3 -0.323 3.637 3.960 0.000 0.000 0.242 5182 G C 0.712 175.576 174.900 -0.059 0.000 0.989 5182 G CA 0.695 45.821 45.100 0.042 0.000 0.682 5182 G HN 0.739 nan 8.290 nan 0.000 0.522 5183 S N -0.618 115.064 115.700 -0.030 0.000 2.371 5183 S HA 0.028 4.498 4.470 0.000 0.000 0.224 5183 S C 2.275 176.662 174.600 -0.356 0.000 1.029 5183 S CA 1.596 59.650 58.200 -0.243 0.000 0.978 5183 S CB -0.313 62.980 63.200 0.155 0.000 0.833 5183 S HN 0.647 nan 8.310 nan 0.000 0.466 5184 M N 1.219 120.879 119.600 0.100 0.000 2.159 5184 M HA -0.079 4.402 4.480 0.000 0.000 0.263 5184 M C 2.389 178.723 176.300 0.056 0.000 1.063 5184 M CA 1.763 57.211 55.300 0.246 0.000 1.110 5184 M CB -0.222 32.592 32.600 0.356 0.000 1.374 5184 M HN 0.323 nan 8.290 nan 0.000 0.411 5185 E N 0.324 120.519 120.200 -0.007 0.000 2.204 5185 E HA -0.200 4.150 4.350 0.000 0.000 0.194 5185 E C 1.512 178.058 176.600 -0.091 0.000 0.989 5185 E CA 1.241 57.621 56.400 -0.032 0.000 0.824 5185 E CB 0.048 29.732 29.700 -0.026 0.000 0.756 5185 E HN 0.669 nan 8.360 nan 0.000 0.477 5186 E N -1.014 119.051 120.200 -0.226 0.000 2.086 5186 E HA -0.095 4.255 4.350 0.000 0.000 0.190 5186 E C 1.843 178.341 176.600 -0.170 0.000 0.975 5186 E CA 0.661 56.886 56.400 -0.292 0.000 0.813 5186 E CB -0.124 29.262 29.700 -0.524 0.000 0.768 5186 E HN 0.340 nan 8.360 nan 0.000 0.457 5187 W N 1.413 122.715 121.300 0.005 0.000 2.402 5187 W HA -0.125 4.535 4.660 0.000 0.000 0.286 5187 W C 2.372 178.854 176.519 -0.062 0.000 1.221 5187 W CA 0.016 57.338 57.345 -0.038 0.000 1.257 5187 W CB -0.073 29.335 29.460 -0.087 0.000 1.120 5187 W HN 0.118 nan 8.180 nan 0.000 0.551 5188 Q N 0.639 120.512 119.800 0.121 0.000 2.002 5188 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 5188 Q C 2.526 178.548 176.000 0.037 0.000 0.988 5188 Q CA 2.046 57.877 55.803 0.047 0.000 0.843 5188 Q CB -0.631 28.116 28.738 0.015 0.000 0.908 5188 Q HN 0.331 nan 8.270 nan 0.000 0.420 5189 A N 0.270 123.105 122.820 0.025 0.000 2.019 5189 A HA -0.138 4.182 4.320 0.000 0.000 0.219 5189 A C 1.886 179.493 177.584 0.038 0.000 1.164 5189 A CA 1.187 53.236 52.037 0.019 0.000 0.644 5189 A CB -0.387 18.612 19.000 -0.001 0.000 0.805 5189 A HN 0.348 nan 8.150 nan 0.000 0.449 5190 M N -1.629 118.015 119.600 0.072 0.000 2.562 5190 M HA 0.115 4.595 4.480 0.000 0.000 0.257 5190 M C 1.417 177.761 176.300 0.072 0.000 1.099 5190 M CA 0.917 56.272 55.300 0.093 0.000 1.099 5190 M CB 0.143 32.848 32.600 0.174 0.000 1.427 5190 M HN 0.640 nan 8.290 nan 0.000 0.489 5191 G N 0.522 109.356 108.800 0.058 0.000 2.141 5191 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 5191 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 5191 G C 0.055 174.964 174.900 0.014 0.000 0.984 5191 G CA -0.230 44.889 45.100 0.032 0.000 0.660 5191 G HN 0.284 nan 8.290 nan 0.000 0.525 5192 V N 1.973 121.901 119.914 0.023 0.000 2.599 5192 V HA 0.158 4.278 4.120 0.000 0.000 0.300 5192 V C 1.915 177.964 176.094 -0.076 0.000 1.034 5192 V CA 1.178 63.455 62.300 -0.038 0.000 1.115 5192 V CB 1.108 32.897 31.823 -0.056 0.000 0.934 5192 V HN 0.413 nan 8.190 nan 0.000 0.485 5193 M N 3.208 122.751 119.600 -0.096 0.000 2.193 5193 M HA 0.089 4.569 4.480 0.000 0.000 0.265 5193 M C 0.661 176.877 176.300 -0.140 0.000 1.071 5193 M CA 1.162 56.400 55.300 -0.103 0.000 1.140 5193 M CB -0.060 32.496 32.600 -0.072 0.000 1.369 5193 M HN 0.944 nan 8.290 nan 0.000 0.423 5194 N N -1.669 116.923 118.700 -0.180 0.000 2.927 5194 N HA 0.185 4.925 4.740 0.000 0.000 0.248 5194 N C -2.008 173.359 175.510 -0.238 0.000 1.443 5194 N CA -0.649 52.297 53.050 -0.173 0.000 0.870 5194 N CB 1.229 39.672 38.487 -0.073 0.000 1.444 5194 N HN -0.104 nan 8.380 nan 0.000 0.519 5195 Y N -0.101 120.161 120.300 -0.063 0.000 2.352 5195 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 5195 Y C 0.391 176.245 175.900 -0.076 0.000 0.992 5195 Y CA -0.255 57.792 58.100 -0.089 0.000 1.100 5195 Y CB 1.431 39.821 38.460 -0.116 0.000 1.192 5195 Y HN 0.807 nan 8.280 nan 0.000 0.458 5196 E N 0.192 120.467 120.200 0.124 0.000 2.391 5196 E HA 0.559 4.909 4.350 0.000 0.000 0.256 5196 E C -0.994 175.630 176.600 0.041 0.000 0.975 5196 E CA -0.713 55.726 56.400 0.065 0.000 0.881 5196 E CB 1.235 30.961 29.700 0.043 0.000 1.728 5196 E HN 0.424 nan 8.360 nan 0.000 0.446 5197 M N -0.694 118.925 119.600 0.031 0.000 2.268 5197 M HA 0.329 4.809 4.480 0.000 0.000 0.355 5197 M C -0.037 176.270 176.300 0.011 0.000 0.938 5197 M CA 0.235 55.545 55.300 0.018 0.000 1.025 5197 M CB 0.793 33.411 32.600 0.029 0.000 1.773 5197 M HN 0.513 nan 8.290 nan 0.000 0.613 5198 E N -0.691 119.515 120.200 0.009 0.000 2.444 5198 E HA 0.072 4.422 4.350 0.000 0.000 0.209 5198 E C 1.829 178.423 176.600 -0.011 0.000 0.806 5198 E CA 0.743 57.143 56.400 0.001 0.000 1.240 5198 E CB 0.332 30.036 29.700 0.006 0.000 1.238 5198 E HN 0.300 nan 8.360 nan 0.000 0.591 5199 S N 1.054 116.749 115.700 -0.008 0.000 2.383 5199 S HA -0.160 4.310 4.470 0.000 0.000 0.229 5199 S C 2.232 176.820 174.600 -0.019 0.000 1.030 5199 S CA 1.055 59.246 58.200 -0.015 0.000 1.002 5199 S CB -0.401 62.792 63.200 -0.012 0.000 0.829 5199 S HN 0.241 nan 8.310 nan 0.000 0.467 5200 A N 1.963 124.776 122.820 -0.012 0.000 1.883 5200 A HA -0.083 4.237 4.320 0.000 0.000 0.217 5200 A C 2.467 180.050 177.584 -0.001 0.000 1.186 5200 A CA 2.289 54.326 52.037 -0.000 0.000 0.624 5200 A CB -1.720 17.286 19.000 0.009 0.000 0.822 5200 A HN 0.586 nan 8.150 nan 0.000 0.444 5201 T N -0.057 114.487 114.554 -0.016 0.000 2.701 5201 T HA -0.102 4.248 4.350 0.000 0.000 0.263 5201 T C 1.903 176.521 174.700 -0.137 0.000 1.040 5201 T CA 1.396 63.468 62.100 -0.046 0.000 1.147 5201 T CB -0.506 68.342 68.868 -0.034 0.000 0.865 5201 T HN 0.371 nan 8.240 nan 0.000 0.426 5202 L N 1.075 122.223 121.223 -0.126 0.000 1.971 5202 L HA -0.093 4.247 4.340 0.000 0.000 0.215 5202 L C 2.243 179.014 176.870 -0.165 0.000 1.072 5202 L CA 1.782 56.515 54.840 -0.178 0.000 0.758 5202 L CB -0.610 41.382 42.059 -0.111 0.000 0.889 5202 L HN 0.237 nan 8.230 nan 0.000 0.433 5203 L N -1.223 119.953 121.223 -0.078 0.000 2.093 5203 L HA -0.174 4.166 4.340 0.000 0.000 0.208 5203 L C 2.384 179.256 176.870 0.004 0.000 1.085 5203 L CA 1.607 56.431 54.840 -0.027 0.000 0.755 5203 L CB -1.118 40.944 42.059 0.003 0.000 0.904 5203 L HN 0.346 nan 8.230 nan 0.000 0.435 5204 T N 0.614 115.168 114.554 -0.000 0.000 2.737 5204 T HA -0.194 4.156 4.350 0.000 0.000 0.265 5204 T C 1.849 176.488 174.700 -0.102 0.000 1.038 5204 T CA 1.828 63.966 62.100 0.064 0.000 1.144 5204 T CB -0.228 68.694 68.868 0.089 0.000 0.866 5204 T HN 0.445 nan 8.240 nan 0.000 0.434 5205 M N 0.181 119.569 119.600 -0.352 0.000 2.374 5205 M HA 0.033 4.513 4.480 0.000 0.000 0.264 5205 M C 2.088 178.129 176.300 -0.431 0.000 1.067 5205 M CA 1.311 56.172 55.300 -0.731 0.000 1.103 5205 M CB -1.009 30.691 32.600 -1.500 0.000 1.402 5205 M HN 0.181 nan 8.290 nan 0.000 0.444 5206 C N 1.264 120.403 119.300 -0.268 0.000 2.522 5206 C HA 0.232 4.692 4.460 0.000 0.000 0.280 5206 C C 3.272 178.259 174.990 -0.005 0.000 1.303 5206 C CA 0.871 59.810 59.018 -0.131 0.000 1.709 5206 C CB -0.991 26.699 27.740 -0.085 0.000 2.071 5206 C HN 0.751 nan 8.230 nan 0.000 0.492 5207 A N 1.230 124.091 122.820 0.068 0.000 1.972 5207 A HA -0.133 4.187 4.320 0.000 0.000 0.219 5207 A C 2.199 179.940 177.584 0.262 0.000 1.169 5207 A CA 2.215 54.379 52.037 0.211 0.000 0.635 5207 A CB -0.610 18.584 19.000 0.323 0.000 0.810 5207 A HN 0.704 nan 8.150 nan 0.000 0.446 5208 S N -1.827 113.892 115.700 0.030 0.000 2.548 5208 S HA 0.097 4.567 4.470 0.000 0.000 0.215 5208 S C 1.256 175.806 174.600 -0.083 0.000 0.976 5208 S CA 0.439 58.505 58.200 -0.223 0.000 0.908 5208 S CB 0.031 62.828 63.200 -0.672 0.000 0.781 5208 S HN 0.631 nan 8.310 nan 0.000 0.519 5209 Q N 0.378 120.157 119.800 -0.034 0.000 2.159 5209 Q HA 0.351 4.691 4.340 0.000 0.000 0.217 5209 Q C 0.709 176.727 176.000 0.030 0.000 0.818 5209 Q CA 0.125 55.928 55.803 -0.001 0.000 1.008 5209 Q CB 0.894 29.622 28.738 -0.018 0.000 1.148 5209 Q HN 0.703 nan 8.270 nan 0.000 0.491 5210 G N 1.306 110.135 108.800 0.049 0.000 2.147 5210 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 5210 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 5210 G C -0.091 174.855 174.900 0.077 0.000 1.005 5210 G CA 0.133 45.272 45.100 0.065 0.000 0.713 5210 G HN 0.239 nan 8.290 nan 0.000 0.515 5211 L N -0.858 120.415 121.223 0.085 0.000 2.332 5211 L HA 0.730 5.070 4.340 0.000 0.000 0.269 5211 L C 0.945 177.897 176.870 0.137 0.000 1.016 5211 L CA -1.267 53.655 54.840 0.137 0.000 0.809 5211 L CB 1.192 43.368 42.059 0.196 0.000 1.280 5211 L HN 0.038 nan 8.230 nan 0.000 0.447 5212 R N 1.038 121.640 120.500 0.170 0.000 2.346 5212 R HA 0.790 5.130 4.340 0.000 0.000 0.311 5212 R C -0.947 175.464 176.300 0.185 0.000 0.983 5212 R CA -0.603 55.579 56.100 0.136 0.000 0.880 5212 R CB 1.791 32.144 30.300 0.088 0.000 1.100 5212 R HN 0.711 nan 8.270 nan 0.000 0.453 5213 A N 1.360 124.256 122.820 0.126 0.000 2.486 5213 A HA 0.818 5.138 4.320 0.000 0.000 0.300 5213 A C -0.816 176.808 177.584 0.067 0.000 1.048 5213 A CA -0.691 51.417 52.037 0.119 0.000 0.696 5213 A CB 2.235 21.277 19.000 0.070 0.000 1.278 5213 A HN 0.768 nan 8.150 nan 0.000 0.405 5214 G N 0.445 109.280 108.800 0.058 0.000 2.612 5214 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 5214 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 5214 G C -1.191 173.724 174.900 0.025 0.000 1.336 5214 G CA -0.445 44.671 45.100 0.027 0.000 0.953 5214 G HN 0.673 nan 8.290 nan 0.000 0.482 5215 M N 1.820 121.427 119.600 0.012 0.000 2.327 5215 M HA 0.579 5.059 4.480 0.000 0.000 0.298 5215 M C -1.671 174.633 176.300 0.006 0.000 1.065 5215 M CA -0.875 54.432 55.300 0.011 0.000 0.916 5215 M CB 2.248 34.853 32.600 0.009 0.000 1.630 5215 M HN 0.431 nan 8.290 nan 0.000 0.442 5216 V N 3.599 123.518 119.914 0.008 0.000 2.789 5216 V HA 0.987 5.107 4.120 0.000 0.000 0.311 5216 V C -1.432 174.668 176.094 0.011 0.000 1.073 5216 V CA -0.207 62.097 62.300 0.007 0.000 0.921 5216 V CB 2.000 33.823 31.823 0.001 0.000 1.009 5216 V HN 0.979 nan 8.190 nan 0.000 0.426 5217 A N 3.896 126.725 122.820 0.015 0.000 2.520 5217 A HA 0.873 5.193 4.320 0.000 0.000 0.298 5217 A C -0.233 177.365 177.584 0.023 0.000 1.051 5217 A CA -0.080 51.967 52.037 0.018 0.000 0.690 5217 A CB 1.758 20.770 19.000 0.019 0.000 1.281 5217 A HN 1.470 nan 8.150 nan 0.000 0.402 5218 G N 0.114 108.926 108.800 0.021 0.000 2.395 5218 G HA2 0.518 4.478 3.960 0.000 0.000 0.283 5218 G HA3 0.518 4.478 3.960 0.000 0.000 0.283 5218 G C -0.408 174.510 174.900 0.029 0.000 1.178 5218 G CA -0.347 44.769 45.100 0.026 0.000 0.837 5218 G HN 0.946 nan 8.290 nan 0.000 0.518 5219 V N 3.190 123.124 119.914 0.034 0.000 2.455 5219 V HA 0.107 4.227 4.120 0.000 0.000 0.273 5219 V C 1.320 177.432 176.094 0.030 0.000 1.045 5219 V CA 0.066 62.384 62.300 0.031 0.000 0.976 5219 V CB 0.745 32.585 31.823 0.029 0.000 0.993 5219 V HN 0.752 nan 8.190 nan 0.000 0.475 5220 I N 3.030 123.619 120.570 0.032 0.000 4.035 5220 I HA 0.390 4.560 4.170 0.000 0.000 0.321 5220 I C 0.156 176.295 176.117 0.036 0.000 1.289 5220 I CA 0.357 61.677 61.300 0.034 0.000 1.236 5220 I CB 0.688 38.712 38.000 0.040 0.000 1.076 5220 I HN 0.337 nan 8.210 nan 0.000 0.418 5221 V N 1.902 121.837 119.914 0.034 0.000 2.888 5221 V HA 0.355 4.475 4.120 0.000 0.000 0.309 5221 V C -1.021 175.085 176.094 0.019 0.000 1.114 5221 V CA -0.659 61.660 62.300 0.030 0.000 0.940 5221 V CB 1.908 33.752 31.823 0.035 0.000 1.021 5221 V HN 0.295 nan 8.190 nan 0.000 0.426 5222 N N 3.235 121.943 118.700 0.014 0.000 2.425 5222 N HA 0.312 5.052 4.740 0.000 0.000 0.268 5222 N C 0.658 176.174 175.510 0.010 0.000 0.991 5222 N CA -0.607 52.444 53.050 0.002 0.000 0.931 5222 N CB 1.710 40.193 38.487 -0.008 0.000 1.130 5222 N HN 0.500 nan 8.380 nan 0.000 0.493 5223 R N 0.872 121.382 120.500 0.016 0.000 2.062 5223 R HA -0.031 4.309 4.340 0.000 0.000 0.229 5223 R C 0.726 177.043 176.300 0.028 0.000 1.128 5223 R CA 1.081 57.203 56.100 0.037 0.000 0.960 5223 R CB -1.275 29.073 30.300 0.081 0.000 0.855 5223 R HN 0.679 nan 8.270 nan 0.000 0.432 5224 T N -0.305 114.254 114.554 0.008 0.000 4.282 5224 T HA 0.150 4.500 4.350 0.000 0.000 0.231 5224 T C 0.665 175.360 174.700 -0.009 0.000 1.004 5224 T CA 0.155 62.253 62.100 -0.004 0.000 1.146 5224 T CB 0.257 69.106 68.868 -0.032 0.000 1.285 5224 T HN 0.344 nan 8.240 nan 0.000 0.971 5225 Q N 1.086 120.890 119.800 0.006 0.000 6.171 5225 Q HA -0.012 4.328 4.340 0.000 0.000 0.313 5225 Q C -1.118 174.894 176.000 0.019 0.000 0.820 5225 Q CA 0.253 56.061 55.803 0.008 0.000 0.723 5225 Q CB 0.061 28.802 28.738 0.004 0.000 0.658 5225 Q HN 0.776 nan 8.270 nan 0.000 0.704 5237 T N 1.527 116.083 114.554 0.002 0.000 2.720 5237 T HA -0.138 4.212 4.350 0.000 0.000 0.268 5237 T C 1.326 176.027 174.700 0.002 0.000 1.037 5237 T CA 1.614 63.718 62.100 0.006 0.000 1.144 5237 T CB -0.182 68.692 68.868 0.011 0.000 0.864 5237 T HN 0.334 nan 8.240 nan 0.000 0.444 5238 E N 0.736 120.934 120.200 -0.003 0.000 2.031 5238 E HA -0.107 4.243 4.350 0.000 0.000 0.193 5238 E C 2.412 179.004 176.600 -0.013 0.000 0.994 5238 E CA 1.170 57.565 56.400 -0.009 0.000 0.800 5238 E CB -0.053 29.638 29.700 -0.015 0.000 0.752 5238 E HN 0.374 nan 8.360 nan 0.000 0.447 5239 S N -0.190 115.501 115.700 -0.015 0.000 2.442 5239 S HA -0.146 4.324 4.470 0.000 0.000 0.236 5239 S C 1.588 176.179 174.600 -0.016 0.000 1.007 5239 S CA 0.872 59.061 58.200 -0.019 0.000 0.965 5239 S CB -0.286 62.903 63.200 -0.018 0.000 0.773 5239 S HN 0.324 nan 8.310 nan 0.000 0.504 5240 H N 1.494 120.557 119.070 -0.011 0.000 2.363 5240 H HA 0.230 4.786 4.556 0.000 0.000 0.301 5240 H C 2.298 177.620 175.328 -0.010 0.000 1.074 5240 H CA 1.179 57.222 56.048 -0.010 0.000 1.354 5240 H CB -0.540 29.219 29.762 -0.005 0.000 1.397 5240 H HN 0.379 nan 8.280 nan 0.000 0.516 5241 A N -0.047 122.768 122.820 -0.007 0.000 1.930 5241 A HA -0.094 4.226 4.320 0.000 0.000 0.217 5241 A C 2.576 180.152 177.584 -0.012 0.000 1.175 5241 A CA 1.478 53.511 52.037 -0.007 0.000 0.627 5241 A CB -0.734 18.265 19.000 -0.001 0.000 0.815 5241 A HN 0.251 nan 8.150 nan 0.000 0.443 5242 V N 0.246 120.150 119.914 -0.017 0.000 2.343 5242 V HA -0.254 3.866 4.120 0.000 0.000 0.247 5242 V C 2.517 178.596 176.094 -0.024 0.000 1.051 5242 V CA 2.310 64.596 62.300 -0.024 0.000 1.036 5242 V CB -0.614 31.190 31.823 -0.033 0.000 0.654 5242 V HN 0.625 nan 8.190 nan 0.000 0.451 5243 K N -0.103 120.284 120.400 -0.022 0.000 2.057 5243 K HA -0.144 4.176 4.320 0.000 0.000 0.207 5243 K C 2.128 178.717 176.600 -0.020 0.000 1.049 5243 K CA 1.659 57.933 56.287 -0.021 0.000 0.931 5243 K CB -0.226 32.263 32.500 -0.019 0.000 0.714 5243 K HN 0.402 nan 8.250 nan 0.000 0.440 5244 I N 0.342 120.901 120.570 -0.019 0.000 2.179 5244 I HA -0.268 3.902 4.170 0.000 0.000 0.242 5244 I C 2.319 178.424 176.117 -0.020 0.000 1.088 5244 I CA 0.868 62.156 61.300 -0.020 0.000 1.357 5244 I CB -0.180 37.809 38.000 -0.019 0.000 1.051 5244 I HN 0.036 nan 8.210 nan 0.000 0.409 5245 V N 0.241 120.145 119.914 -0.017 0.000 2.515 5245 V HA -0.185 3.935 4.120 0.000 0.000 0.250 5245 V C 2.264 178.348 176.094 -0.017 0.000 1.058 5245 V CA 1.560 63.851 62.300 -0.015 0.000 1.064 5245 V CB 0.186 32.004 31.823 -0.009 0.000 0.675 5245 V HN 0.220 nan 8.190 nan 0.000 0.461 5246 V N -0.136 119.766 119.914 -0.019 0.000 2.407 5246 V HA -0.127 3.993 4.120 0.000 0.000 0.245 5246 V C 2.513 178.596 176.094 -0.018 0.000 1.041 5246 V CA 1.962 64.251 62.300 -0.018 0.000 1.040 5246 V CB -0.572 31.239 31.823 -0.020 0.000 0.671 5246 V HN 0.615 nan 8.190 nan 0.000 0.455 5247 E N 1.041 121.230 120.200 -0.020 0.000 2.153 5247 E HA -0.163 4.187 4.350 0.000 0.000 0.194 5247 E C 2.077 178.662 176.600 -0.024 0.000 0.988 5247 E CA 1.637 58.025 56.400 -0.021 0.000 0.811 5247 E CB -0.421 29.266 29.700 -0.021 0.000 0.746 5247 E HN 0.507 nan 8.360 nan 0.000 0.466 5248 A N 0.825 123.629 122.820 -0.026 0.000 1.873 5248 A HA 0.005 4.326 4.320 0.000 0.000 0.215 5248 A C 2.481 180.048 177.584 -0.029 0.000 1.186 5248 A CA 2.063 54.081 52.037 -0.031 0.000 0.616 5248 A CB -1.120 17.861 19.000 -0.031 0.000 0.823 5248 A HN 0.371 nan 8.150 nan 0.000 0.442 5249 A N -0.336 122.470 122.820 -0.024 0.000 1.917 5249 A HA -0.241 4.079 4.320 0.000 0.000 0.219 5249 A C 2.252 179.822 177.584 -0.023 0.000 1.182 5249 A CA 1.919 53.941 52.037 -0.024 0.000 0.633 5249 A CB -0.579 18.408 19.000 -0.021 0.000 0.819 5249 A HN 0.544 nan 8.150 nan 0.000 0.448 5250 R N -0.444 120.044 120.500 -0.020 0.000 2.117 5250 R HA -0.121 4.220 4.340 0.000 0.000 0.243 5250 R C 1.891 178.180 176.300 -0.019 0.000 1.143 5250 R CA 1.640 57.730 56.100 -0.017 0.000 0.968 5250 R CB -0.178 30.112 30.300 -0.016 0.000 0.863 5250 R HN 0.518 nan 8.270 nan 0.000 0.444 5251 R N -0.146 120.340 120.500 -0.023 0.000 2.310 5251 R HA 0.071 4.411 4.340 0.000 0.000 0.202 5251 R C 0.928 177.213 176.300 -0.025 0.000 0.933 5251 R CA 0.282 56.368 56.100 -0.024 0.000 1.054 5251 R CB 0.350 30.632 30.300 -0.030 0.000 0.985 5251 R HN 0.259 nan 8.270 nan 0.000 0.489 5252 L N 0.468 121.676 121.223 -0.025 0.000 3.069 5252 L HA 0.272 4.612 4.340 0.000 0.000 0.271 5252 L C 0.041 176.897 176.870 -0.023 0.000 1.201 5252 L CA -0.145 54.681 54.840 -0.024 0.000 1.015 5252 L CB 0.414 42.455 42.059 -0.029 0.000 1.371 5252 L HN 0.008 nan 8.230 nan 0.000 0.574 5253 L N 0.000 121.211 121.223 -0.021 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 5253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502