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 3oee_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNL XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -1.612 112.929 114.554 -0.021 0.000 2.928 2 T HA 0.625 4.971 4.350 -0.007 0.000 0.284 2 T C 1.250 175.932 174.700 -0.030 0.000 1.008 2 T CA -0.260 61.824 62.100 -0.027 0.000 1.057 2 T CB 1.092 69.948 68.868 -0.019 0.000 1.018 2 T HN 0.193 nan 8.240 nan 0.000 0.493 3 L N 0.974 122.170 121.223 -0.045 0.000 2.013 3 L HA -0.152 4.184 4.340 -0.007 0.000 0.212 3 L C 2.940 179.828 176.870 0.031 0.000 1.073 3 L CA 1.955 56.770 54.840 -0.043 0.000 0.753 3 L CB -0.500 41.514 42.059 -0.074 0.000 0.890 3 L HN 0.891 nan 8.230 nan 0.000 0.432 4 K N 0.190 120.601 120.400 0.017 0.000 2.032 4 K HA -0.253 4.063 4.320 -0.007 0.000 0.209 4 K C 1.860 178.466 176.600 0.011 0.000 1.048 4 K CA 1.912 58.213 56.287 0.023 0.000 0.927 4 K CB -0.017 32.488 32.500 0.007 0.000 0.712 4 K HN 0.291 nan 8.250 nan 0.000 0.441 5 E N -0.184 120.011 120.200 -0.009 0.000 2.033 5 E HA -0.210 4.136 4.350 -0.007 0.000 0.199 5 E C 1.931 178.495 176.600 -0.059 0.000 1.011 5 E CA 1.957 58.337 56.400 -0.034 0.000 0.815 5 E CB -0.067 29.611 29.700 -0.038 0.000 0.755 5 E HN 0.101 nan 8.360 nan 0.000 0.451 6 V N 1.012 120.902 119.914 -0.040 0.000 2.490 6 V HA -0.236 3.880 4.120 -0.007 0.000 0.250 6 V C 2.235 178.337 176.094 0.013 0.000 1.061 6 V CA 1.904 64.169 62.300 -0.059 0.000 1.064 6 V CB -0.453 31.388 31.823 0.029 0.000 0.670 6 V HN 0.280 nan 8.190 nan 0.000 0.461 7 E N 0.335 120.599 120.200 0.107 0.000 2.152 7 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 7 E C 2.198 178.776 176.600 -0.036 0.000 0.983 7 E CA 1.364 57.807 56.400 0.072 0.000 0.818 7 E CB -0.009 29.798 29.700 0.179 0.000 0.758 7 E HN 0.782 nan 8.360 nan 0.000 0.467 8 M N -1.179 118.401 119.600 -0.034 0.000 2.466 8 M HA 0.128 4.604 4.480 -0.007 0.000 0.265 8 M C 2.208 178.466 176.300 -0.069 0.000 1.122 8 M CA 0.621 55.895 55.300 -0.045 0.000 1.157 8 M CB -0.054 32.529 32.600 -0.028 0.000 1.352 8 M HN -0.177 nan 8.290 nan 0.000 0.464 9 R N 0.993 121.427 120.500 -0.111 0.000 2.120 9 R HA -0.087 4.249 4.340 -0.007 0.000 0.234 9 R C 2.073 178.283 176.300 -0.151 0.000 1.123 9 R CA 1.347 57.349 56.100 -0.162 0.000 0.975 9 R CB -0.315 29.806 30.300 -0.298 0.000 0.866 9 R HN 0.509 nan 8.270 nan 0.000 0.446 10 L N 0.960 122.097 121.223 -0.143 0.000 2.109 10 L HA -0.093 4.243 4.340 -0.007 0.000 0.207 10 L C 1.821 178.664 176.870 -0.045 0.000 1.086 10 L CA 1.666 56.463 54.840 -0.070 0.000 0.760 10 L CB -0.044 41.957 42.059 -0.096 0.000 0.910 10 L HN 0.043 nan 8.230 nan 0.000 0.437 11 K N -0.855 119.511 120.400 -0.057 0.000 2.296 11 K HA -0.058 4.258 4.320 -0.007 0.000 0.200 11 K C 2.185 178.770 176.600 -0.024 0.000 1.048 11 K CA 1.121 57.383 56.287 -0.042 0.000 0.966 11 K CB -0.021 32.453 32.500 -0.043 0.000 0.754 11 K HN 0.538 nan 8.250 nan 0.000 0.466 12 S N 1.453 117.141 115.700 -0.021 0.000 2.345 12 S HA -0.115 4.351 4.470 -0.007 0.000 0.220 12 S C 2.053 176.657 174.600 0.006 0.000 1.031 12 S CA 0.880 59.075 58.200 -0.007 0.000 0.996 12 S CB -0.556 62.640 63.200 -0.007 0.000 0.882 12 S HN 0.173 nan 8.310 nan 0.000 0.445 13 I N 1.642 122.224 120.570 0.020 0.000 2.286 13 I HA -0.085 4.081 4.170 -0.007 0.000 0.245 13 I C 2.772 178.904 176.117 0.024 0.000 1.104 13 I CA 1.094 62.418 61.300 0.039 0.000 1.397 13 I CB -0.343 37.711 38.000 0.090 0.000 1.072 13 I HN 0.244 nan 8.210 nan 0.000 0.417 14 K N 0.824 121.232 120.400 0.012 0.000 2.152 14 K HA -0.189 4.127 4.320 -0.007 0.000 0.206 14 K C 1.751 178.350 176.600 -0.002 0.000 1.048 14 K CA 1.616 57.904 56.287 0.001 0.000 0.933 14 K CB -0.138 32.353 32.500 -0.016 0.000 0.721 14 K HN 0.304 nan 8.250 nan 0.000 0.447 15 N N 0.640 119.338 118.700 -0.002 0.000 2.197 15 N HA 0.006 4.742 4.740 -0.007 0.000 0.184 15 N C 1.737 177.248 175.510 0.002 0.000 1.030 15 N CA 0.678 53.727 53.050 -0.002 0.000 0.851 15 N CB -0.081 38.403 38.487 -0.004 0.000 1.003 15 N HN 0.036 nan 8.380 nan 0.000 0.430 16 I N 1.309 121.883 120.570 0.006 0.000 2.113 16 I HA -0.359 3.807 4.170 -0.007 0.000 0.242 16 I C 2.456 178.577 176.117 0.007 0.000 1.057 16 I CA 1.456 62.761 61.300 0.008 0.000 1.314 16 I CB -0.335 37.674 38.000 0.015 0.000 1.022 16 I HN 0.328 nan 8.210 nan 0.000 0.408 17 E N 1.580 121.785 120.200 0.009 0.000 2.013 17 E HA -0.321 4.025 4.350 -0.007 0.000 0.202 17 E C 2.158 178.760 176.600 0.002 0.000 1.018 17 E CA 2.111 58.514 56.400 0.006 0.000 0.834 17 E CB -0.216 29.488 29.700 0.007 0.000 0.770 17 E HN 0.356 nan 8.360 nan 0.000 0.459 18 K N -0.113 120.287 120.400 0.000 0.000 2.113 18 K HA -0.159 4.157 4.320 -0.007 0.000 0.208 18 K C 2.222 178.821 176.600 -0.001 0.000 1.047 18 K CA 1.444 57.730 56.287 -0.001 0.000 0.928 18 K CB -0.099 32.399 32.500 -0.003 0.000 0.716 18 K HN 0.123 nan 8.250 nan 0.000 0.446 19 I N 1.187 121.757 120.570 0.000 0.000 2.162 19 I HA -0.220 3.946 4.170 -0.007 0.000 0.238 19 I C 2.575 178.692 176.117 0.000 0.000 1.076 19 I CA 1.950 63.250 61.300 0.000 0.000 1.353 19 I CB -1.874 36.127 38.000 0.001 0.000 1.063 19 I HN 0.399 nan 8.210 nan 0.000 0.408 20 T N -0.961 113.594 114.554 0.001 0.000 2.803 20 T HA -0.261 4.085 4.350 -0.007 0.000 0.269 20 T C 1.922 176.621 174.700 -0.002 0.000 1.052 20 T CA 1.546 63.646 62.100 -0.000 0.000 1.136 20 T CB -0.376 68.493 68.868 0.001 0.000 0.864 20 T HN 0.246 nan 8.240 nan 0.000 0.467 21 K N 0.471 120.870 120.400 -0.001 0.000 2.296 21 K HA -0.005 4.311 4.320 -0.007 0.000 0.200 21 K C 2.247 178.846 176.600 -0.003 0.000 1.048 21 K CA 1.195 57.481 56.287 -0.002 0.000 0.966 21 K CB -0.122 32.377 32.500 -0.002 0.000 0.754 21 K HN 0.432 nan 8.250 nan 0.000 0.466 22 T N 1.504 116.056 114.554 -0.002 0.000 2.809 22 T HA -0.121 4.225 4.350 -0.007 0.000 0.260 22 T C 1.658 176.356 174.700 -0.003 0.000 1.039 22 T CA 1.503 63.602 62.100 -0.002 0.000 1.141 22 T CB -0.110 68.757 68.868 -0.001 0.000 0.869 22 T HN 0.364 nan 8.240 nan 0.000 0.437 23 M N 0.901 120.499 119.600 -0.004 0.000 2.700 23 M HA 0.223 4.699 4.480 -0.007 0.000 0.249 23 M C 1.970 178.263 176.300 -0.011 0.000 1.082 23 M CA 1.269 56.565 55.300 -0.007 0.000 1.077 23 M CB -0.454 32.142 32.600 -0.007 0.000 1.477 23 M HN -0.001 nan 8.290 nan 0.000 0.529 24 K N 1.900 122.294 120.400 -0.010 0.000 2.167 24 K HA 0.028 4.344 4.320 -0.007 0.000 0.203 24 K C 1.630 178.224 176.600 -0.010 0.000 1.052 24 K CA 0.957 57.237 56.287 -0.012 0.000 0.956 24 K CB 0.064 32.559 32.500 -0.009 0.000 0.735 24 K HN 0.491 nan 8.250 nan 0.000 0.451 25 I N 0.529 121.096 120.570 -0.006 0.000 2.339 25 I HA -0.176 3.990 4.170 -0.007 0.000 0.245 25 I C 2.153 178.269 176.117 -0.002 0.000 1.096 25 I CA 0.425 61.723 61.300 -0.003 0.000 1.408 25 I CB -0.143 37.856 38.000 -0.001 0.000 1.092 25 I HN -0.112 nan 8.210 nan 0.000 0.423 26 V N 1.645 121.558 119.914 -0.002 0.000 2.392 26 V HA -0.322 3.794 4.120 -0.007 0.000 0.249 26 V C 2.813 178.905 176.094 -0.003 0.000 1.059 26 V CA 2.106 64.406 62.300 0.001 0.000 1.051 26 V CB -1.089 30.735 31.823 0.003 0.000 0.658 26 V HN 0.502 nan 8.190 nan 0.000 0.455 27 A N -0.838 121.974 122.820 -0.014 0.000 1.933 27 A HA -0.200 4.116 4.320 -0.007 0.000 0.218 27 A C 2.480 180.050 177.584 -0.024 0.000 1.175 27 A CA 2.225 54.244 52.037 -0.031 0.000 0.628 27 A CB -0.553 18.422 19.000 -0.041 0.000 0.814 27 A HN 0.498 nan 8.150 nan 0.000 0.444 28 S N -0.772 114.921 115.700 -0.013 0.000 2.414 28 S HA -0.074 4.392 4.470 -0.007 0.000 0.227 28 S C 2.002 176.603 174.600 0.002 0.000 1.022 28 S CA 1.493 59.689 58.200 -0.006 0.000 0.958 28 S CB -0.315 62.883 63.200 -0.004 0.000 0.797 28 S HN 0.713 nan 8.310 nan 0.000 0.493 29 T N 1.405 115.963 114.554 0.006 0.000 2.821 29 T HA -0.038 4.308 4.350 -0.007 0.000 0.267 29 T C 1.795 176.510 174.700 0.024 0.000 1.046 29 T CA 0.933 63.042 62.100 0.014 0.000 1.139 29 T CB -0.101 68.776 68.868 0.014 0.000 0.871 29 T HN 0.258 nan 8.240 nan 0.000 0.454 30 R N 0.090 120.605 120.500 0.024 0.000 2.193 30 R HA 0.100 4.436 4.340 -0.007 0.000 0.213 30 R C 2.175 178.504 176.300 0.048 0.000 1.055 30 R CA 0.250 56.379 56.100 0.049 0.000 0.995 30 R CB -0.286 30.037 30.300 0.037 0.000 0.893 30 R HN 0.226 nan 8.270 nan 0.000 0.459 31 L N 0.144 121.375 121.223 0.013 0.000 1.955 31 L HA -0.173 4.163 4.340 -0.007 0.000 0.213 31 L C 1.923 178.813 176.870 0.033 0.000 1.072 31 L CA 2.013 56.857 54.840 0.007 0.000 0.755 31 L CB -0.890 41.167 42.059 -0.004 0.000 0.888 31 L HN 0.007 nan 8.230 nan 0.000 0.432 32 S N -0.737 114.981 115.700 0.031 0.000 2.356 32 S HA -0.222 4.244 4.470 -0.007 0.000 0.223 32 S C 1.941 176.568 174.600 0.045 0.000 1.032 32 S CA 1.474 59.694 58.200 0.033 0.000 1.005 32 S CB -0.353 62.861 63.200 0.024 0.000 0.867 32 S HN 0.402 nan 8.310 nan 0.000 0.449 33 K N 1.607 122.039 120.400 0.052 0.000 2.228 33 K HA -0.052 4.264 4.320 -0.007 0.000 0.205 33 K C 1.487 178.136 176.600 0.081 0.000 1.045 33 K CA 1.421 57.743 56.287 0.058 0.000 0.931 33 K CB -0.312 32.225 32.500 0.061 0.000 0.727 33 K HN 0.314 nan 8.250 nan 0.000 0.458 34 A N -0.446 122.450 122.820 0.125 0.000 2.085 34 A HA 0.110 4.426 4.320 -0.007 0.000 0.208 34 A C 1.620 179.281 177.584 0.128 0.000 1.191 34 A CA 0.118 52.271 52.037 0.193 0.000 0.799 34 A CB -0.061 19.176 19.000 0.395 0.000 0.877 34 A HN 0.248 nan 8.150 nan 0.000 0.473 35 E N 0.453 120.703 120.200 0.083 0.000 2.153 35 E HA -0.210 4.136 4.350 -0.007 0.000 0.194 35 E C 1.756 178.385 176.600 0.047 0.000 0.988 35 E CA 1.268 57.703 56.400 0.058 0.000 0.811 35 E CB -0.071 29.653 29.700 0.041 0.000 0.746 35 E HN 0.649 nan 8.360 nan 0.000 0.466 36 K N 0.696 121.122 120.400 0.043 0.000 2.062 36 K HA -0.044 4.272 4.320 -0.007 0.000 0.205 36 K C 2.060 178.673 176.600 0.022 0.000 1.051 36 K CA 1.050 57.354 56.287 0.028 0.000 0.941 36 K CB -0.029 32.485 32.500 0.023 0.000 0.719 36 K HN 0.039 nan 8.250 nan 0.000 0.440 37 A N 1.152 123.985 122.820 0.023 0.000 1.969 37 A HA -0.142 4.173 4.320 -0.007 0.000 0.218 37 A C 1.981 179.571 177.584 0.009 0.000 1.169 37 A CA 1.352 53.390 52.037 0.002 0.000 0.635 37 A CB -0.364 18.619 19.000 -0.028 0.000 0.810 37 A HN 0.266 nan 8.150 nan 0.000 0.445 38 K N -0.395 120.025 120.400 0.033 0.000 2.097 38 K HA -0.076 4.240 4.320 -0.007 0.000 0.205 38 K C 1.698 178.313 176.600 0.025 0.000 1.050 38 K CA 1.106 57.415 56.287 0.036 0.000 0.938 38 K CB -0.172 32.364 32.500 0.059 0.000 0.718 38 K HN 0.364 nan 8.250 nan 0.000 0.442 39 I N 0.993 121.578 120.570 0.025 0.000 2.202 39 I HA -0.183 3.983 4.170 -0.007 0.000 0.242 39 I C 2.195 178.320 176.117 0.014 0.000 1.091 39 I CA 1.186 62.499 61.300 0.021 0.000 1.368 39 I CB -0.988 37.025 38.000 0.021 0.000 1.058 39 I HN 0.092 nan 8.210 nan 0.000 0.410 40 S N 0.686 116.391 115.700 0.008 0.000 2.402 40 S HA -0.075 4.391 4.470 -0.007 0.000 0.229 40 S C 2.149 176.747 174.600 -0.002 0.000 1.021 40 S CA 1.199 59.400 58.200 0.002 0.000 0.974 40 S CB -0.087 63.110 63.200 -0.004 0.000 0.800 40 S HN 0.527 nan 8.310 nan 0.000 0.484 41 A N 1.564 124.380 122.820 -0.006 0.000 1.840 41 A HA -0.051 4.265 4.320 -0.007 0.000 0.214 41 A C 2.009 179.586 177.584 -0.012 0.000 1.198 41 A CA 1.448 53.475 52.037 -0.016 0.000 0.608 41 A CB -0.550 18.432 19.000 -0.029 0.000 0.839 41 A HN 0.388 nan 8.150 nan 0.000 0.443 42 K N -0.525 119.873 120.400 -0.003 0.000 2.034 42 K HA -0.239 4.077 4.320 -0.007 0.000 0.214 42 K C 2.185 178.795 176.600 0.017 0.000 1.051 42 K CA 2.041 58.332 56.287 0.008 0.000 0.931 42 K CB -0.156 32.357 32.500 0.021 0.000 0.715 42 K HN 0.196 nan 8.250 nan 0.000 0.446 43 K N 0.665 121.076 120.400 0.018 0.000 2.074 43 K HA -0.148 4.168 4.320 -0.007 0.000 0.209 43 K C 1.927 178.543 176.600 0.026 0.000 1.048 43 K CA 1.596 57.897 56.287 0.023 0.000 0.926 43 K CB -0.193 32.318 32.500 0.018 0.000 0.713 43 K HN 0.197 nan 8.250 nan 0.000 0.444 44 M N -0.102 119.509 119.600 0.018 0.000 2.132 44 M HA -0.181 4.295 4.480 -0.007 0.000 0.263 44 M C 1.355 177.679 176.300 0.041 0.000 1.065 44 M CA 1.958 57.273 55.300 0.025 0.000 1.122 44 M CB -0.168 32.435 32.600 0.006 0.000 1.365 44 M HN 0.017 nan 8.290 nan 0.000 0.411 45 D N 0.209 120.625 120.400 0.026 0.000 2.144 45 D HA -0.171 4.465 4.640 -0.007 0.000 0.199 45 D C 1.865 178.208 176.300 0.073 0.000 0.984 45 D CA 1.132 55.154 54.000 0.037 0.000 0.834 45 D CB -0.001 40.797 40.800 -0.003 0.000 0.955 45 D HN 0.377 nan 8.370 nan 0.000 0.465 46 E N -0.054 120.183 120.200 0.062 0.000 2.160 46 E HA -0.161 4.185 4.350 -0.007 0.000 0.195 46 E C 1.919 178.575 176.600 0.094 0.000 0.991 46 E CA 1.015 57.460 56.400 0.075 0.000 0.810 46 E CB -0.211 29.524 29.700 0.059 0.000 0.742 46 E HN 0.339 nan 8.360 nan 0.000 0.466 47 A N 0.997 123.869 122.820 0.086 0.000 2.067 47 A HA -0.126 4.190 4.320 -0.007 0.000 0.217 47 A C 2.009 179.660 177.584 0.112 0.000 1.156 47 A CA 1.266 53.356 52.037 0.088 0.000 0.683 47 A CB -0.112 18.928 19.000 0.066 0.000 0.808 47 A HN 0.284 nan 8.150 nan 0.000 0.455 48 E N -0.857 119.431 120.200 0.145 0.000 2.132 48 E HA -0.023 4.323 4.350 -0.007 0.000 0.193 48 E C 1.747 178.544 176.600 0.327 0.000 0.951 48 E CA 0.222 56.741 56.400 0.198 0.000 0.843 48 E CB -0.195 29.639 29.700 0.223 0.000 0.807 48 E HN 0.565 nan 8.360 nan 0.000 0.467 49 Q N 0.267 120.266 119.800 0.333 0.000 2.444 49 Q HA 0.003 4.339 4.340 -0.007 0.000 0.206 49 Q C 1.877 178.101 176.000 0.373 0.000 0.948 49 Q CA 0.014 56.094 55.803 0.461 0.000 0.946 49 Q CB 0.342 29.223 28.738 0.238 0.000 1.027 49 Q HN 0.281 nan 8.270 nan 0.000 0.513 50 L N -0.262 121.121 121.223 0.267 0.000 2.156 50 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 50 L C 1.848 178.857 176.870 0.232 0.000 1.095 50 L CA 1.186 56.155 54.840 0.215 0.000 0.770 50 L CB -0.327 41.833 42.059 0.167 0.000 0.914 50 L HN 0.211 nan 8.230 nan 0.000 0.439 51 F N -1.166 118.804 119.950 0.034 0.000 2.134 51 F HA -0.273 4.250 4.527 -0.007 0.000 0.299 51 F C 1.935 177.701 175.800 -0.056 0.000 1.097 51 F CA 1.553 59.459 58.000 -0.157 0.000 1.264 51 F CB -0.417 38.283 39.000 -0.500 0.000 1.001 51 F HN 0.093 nan 8.300 nan 0.000 0.479 52 Y N 0.591 120.971 120.300 0.133 0.000 2.293 52 Y HA -0.145 4.401 4.550 -0.006 0.000 0.291 52 Y C 2.454 178.369 175.900 0.025 0.000 1.137 52 Y CA 1.243 59.391 58.100 0.080 0.000 1.202 52 Y CB -0.483 38.187 38.460 0.351 0.000 0.990 52 Y HN -0.076 nan 8.280 nan 0.000 0.537 53 K N 0.345 120.876 120.400 0.218 0.000 2.097 53 K HA -0.150 4.166 4.320 -0.007 0.000 0.206 53 K C 1.418 178.064 176.600 0.076 0.000 1.049 53 K CA 1.197 57.569 56.287 0.141 0.000 0.933 53 K CB -0.304 32.280 32.500 0.140 0.000 0.717 53 K HN 0.430 nan 8.250 nan 0.000 0.442 54 N N 0.666 119.407 118.700 0.068 0.000 2.207 54 N HA -0.080 4.656 4.740 -0.007 0.000 0.182 54 N C 1.599 177.117 175.510 0.013 0.000 1.020 54 N CA 0.965 54.053 53.050 0.063 0.000 0.858 54 N CB -0.190 38.414 38.487 0.196 0.000 0.991 54 N HN 0.098 nan 8.380 nan 0.000 0.427 55 A N 1.016 123.805 122.820 -0.052 0.000 2.248 55 A HA 0.125 4.441 4.320 -0.007 0.000 0.210 55 A C 1.040 178.603 177.584 -0.034 0.000 1.174 55 A CA 1.502 53.496 52.037 -0.071 0.000 0.750 55 A CB -1.070 17.764 19.000 -0.277 0.000 0.780 55 A HN 0.453 nan 8.150 nan 0.000 0.478 56 E N -1.268 118.922 120.200 -0.017 0.000 2.403 56 E HA -0.225 4.121 4.350 -0.007 0.000 0.241 56 E C 0.263 176.839 176.600 -0.040 0.000 1.201 56 E CA 1.225 57.621 56.400 -0.007 0.000 0.721 56 E CB -2.947 26.748 29.700 -0.008 0.000 1.245 56 E HN 0.752 nan 8.360 nan 0.000 0.392 57 T N 0.460 114.974 114.554 -0.067 0.000 2.853 57 T HA 0.462 4.807 4.350 -0.007 0.000 0.298 57 T C 0.516 174.986 174.700 -0.384 0.000 0.978 57 T CA 0.678 62.640 62.100 -0.231 0.000 1.152 57 T CB 0.706 69.418 68.868 -0.259 0.000 0.914 57 T HN 0.571 nan 8.240 nan 0.000 0.539 58 K N 2.311 122.506 120.400 -0.342 0.000 2.208 58 K HA 0.425 4.740 4.320 -0.007 0.000 0.241 58 K C -0.301 176.153 176.600 -0.243 0.000 1.087 58 K CA -0.890 55.249 56.287 -0.247 0.000 0.883 58 K CB 1.089 33.539 32.500 -0.084 0.000 1.360 58 K HN 0.401 nan 8.250 nan 0.000 0.496 59 N N 1.349 120.014 118.700 -0.060 0.000 2.699 59 N HA 0.280 5.016 4.740 -0.007 0.000 0.232 59 N C -0.745 174.769 175.510 0.006 0.000 1.027 59 N CA -0.278 52.776 53.050 0.008 0.000 0.920 59 N CB 0.105 38.661 38.487 0.116 0.000 1.148 59 N HN 0.330 nan 8.380 nan 0.000 0.509 72 E N 1.629 122.021 120.200 0.319 0.000 2.380 72 E HA 0.398 4.744 4.350 -0.007 0.000 0.281 72 E C -2.142 174.604 176.600 0.243 0.000 0.999 72 E CA -0.771 55.826 56.400 0.329 0.000 0.800 72 E CB 1.527 31.337 29.700 0.183 0.000 1.228 72 E HN 0.342 nan 8.360 nan 0.000 0.436 73 L N 4.722 125.883 121.223 -0.104 0.000 2.313 73 L HA 0.616 4.952 4.340 -0.007 0.000 0.283 73 L C -1.445 175.374 176.870 -0.085 0.000 1.013 73 L CA -0.311 54.332 54.840 -0.329 0.000 0.816 73 L CB 1.289 42.867 42.059 -0.801 0.000 1.236 73 L HN 0.554 nan 8.230 nan 0.000 0.419 74 I N 5.584 126.151 120.570 -0.006 0.000 2.406 74 I HA 0.439 4.605 4.170 -0.007 0.000 0.290 74 I C -0.935 175.223 176.117 0.068 0.000 0.999 74 I CA -0.872 60.486 61.300 0.096 0.000 1.124 74 I CB 1.961 40.069 38.000 0.180 0.000 1.289 74 I HN 0.243 nan 8.210 nan 0.000 0.441 75 V N 5.613 125.583 119.914 0.094 0.000 2.378 75 V HA 0.650 4.766 4.120 -0.007 0.000 0.288 75 V C 0.164 176.359 176.094 0.167 0.000 1.016 75 V CA -0.567 61.775 62.300 0.071 0.000 0.840 75 V CB 1.373 33.196 31.823 -0.001 0.000 0.994 75 V HN 0.801 nan 8.190 nan 0.000 0.431 76 A N 6.826 129.730 122.820 0.139 0.000 2.303 76 A HA 0.886 5.202 4.320 -0.007 0.000 0.320 76 A C -0.592 177.063 177.584 0.118 0.000 1.192 76 A CA -0.540 51.600 52.037 0.172 0.000 0.821 76 A CB 0.698 19.747 19.000 0.083 0.000 1.188 76 A HN 0.695 nan 8.150 nan 0.000 0.492 77 I N 3.258 123.917 120.570 0.148 0.000 2.362 77 I HA 0.517 4.683 4.170 -0.007 0.000 0.289 77 I C 0.586 176.773 176.117 0.116 0.000 0.994 77 I CA -0.257 61.110 61.300 0.111 0.000 1.158 77 I CB 0.774 38.836 38.000 0.103 0.000 1.315 77 I HN 0.858 nan 8.210 nan 0.000 0.451 78 T N 1.965 116.584 114.554 0.109 0.000 1.930 78 T HA 0.573 4.919 4.350 -0.007 0.000 0.170 78 T C 0.254 175.035 174.700 0.136 0.000 0.695 78 T CA 0.290 62.470 62.100 0.133 0.000 1.111 78 T CB 1.202 70.234 68.868 0.273 0.000 2.969 78 T HN 0.685 nan 8.240 nan 0.000 0.407 79 S N -0.447 115.365 115.700 0.187 0.000 2.755 79 S HA 0.529 4.995 4.470 -0.007 0.000 0.286 79 S C -0.811 173.808 174.600 0.030 0.000 1.207 79 S CA -0.217 58.056 58.200 0.122 0.000 0.892 79 S CB 0.924 64.213 63.200 0.149 0.000 1.240 79 S HN 0.397 nan 8.310 nan 0.000 0.525 80 D N 0.710 121.120 120.400 0.016 0.000 2.277 80 D HA 0.273 4.909 4.640 -0.007 0.000 0.209 80 D C -0.180 176.089 176.300 -0.051 0.000 0.970 80 D CA 0.901 54.878 54.000 -0.038 0.000 0.874 80 D CB -0.006 40.787 40.800 -0.012 0.000 0.982 80 D HN 0.470 nan 8.370 nan 0.000 0.504 81 K N 0.351 120.763 120.400 0.019 0.000 2.172 81 K HA 0.550 4.866 4.320 -0.007 0.000 0.276 81 K C 0.739 177.413 176.600 0.123 0.000 1.013 81 K CA -0.512 55.800 56.287 0.040 0.000 0.913 81 K CB 1.963 34.490 32.500 0.045 0.000 1.055 81 K HN -0.073 nan 8.250 nan 0.000 0.461 82 G N 1.489 110.340 108.800 0.085 0.000 2.783 82 G HA2 0.214 4.170 3.960 -0.007 0.000 0.182 82 G HA3 0.214 4.170 3.960 -0.007 0.000 0.182 82 G C -0.046 174.908 174.900 0.091 0.000 1.516 82 G CA -0.845 44.342 45.100 0.145 0.000 1.079 82 G HN 0.691 nan 8.290 nan 0.000 0.573 83 L N -1.423 119.834 121.223 0.058 0.000 3.737 83 L HA -0.218 4.118 4.340 -0.007 0.000 0.418 83 L C 0.747 177.618 176.870 0.002 0.000 1.216 83 L CA 0.222 55.076 54.840 0.024 0.000 0.915 83 L CB -2.154 39.914 42.059 0.014 0.000 1.834 83 L HN 0.666 nan 8.230 nan 0.000 0.943 84 C N -3.105 116.190 119.300 -0.008 0.000 3.245 84 C HA 0.710 5.166 4.460 -0.007 0.000 0.254 84 C C 1.555 176.501 174.990 -0.073 0.000 1.931 84 C CA -0.293 58.684 59.018 -0.069 0.000 1.726 84 C CB -0.394 27.263 27.740 -0.139 0.000 3.348 84 C HN 1.230 nan 8.230 nan 0.000 0.458 85 G N 2.613 111.404 108.800 -0.016 0.000 2.531 85 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.274 85 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.274 85 G C 0.493 175.406 174.900 0.021 0.000 1.159 85 G CA 0.542 45.651 45.100 0.015 0.000 0.969 85 G HN 1.519 nan 8.290 nan 0.000 0.554 86 S N 0.538 116.278 115.700 0.067 0.000 2.561 86 S HA 0.508 4.974 4.470 -0.007 0.000 0.245 86 S C 1.837 176.506 174.600 0.115 0.000 1.001 86 S CA 0.275 58.533 58.200 0.096 0.000 1.002 86 S CB 0.434 63.702 63.200 0.114 0.000 0.805 86 S HN 0.552 nan 8.310 nan 0.000 0.458 87 I N 2.477 122.978 120.570 -0.114 0.000 2.142 87 I HA -0.181 3.985 4.170 -0.007 0.000 0.240 87 I C 2.369 178.333 176.117 -0.255 0.000 1.078 87 I CA 1.597 62.665 61.300 -0.386 0.000 1.343 87 I CB -1.028 36.568 38.000 -0.673 0.000 1.046 87 I HN 0.466 nan 8.210 nan 0.000 0.405 88 H N 0.192 119.246 119.070 -0.026 0.000 2.462 88 H HA -0.034 4.516 4.556 -0.009 0.000 0.292 88 H C 2.463 177.799 175.328 0.013 0.000 1.049 88 H CA 1.545 57.587 56.048 -0.011 0.000 1.334 88 H CB -0.203 29.551 29.762 -0.013 0.000 1.404 88 H HN 0.395 nan 8.280 nan 0.000 0.544 89 S N 1.172 116.951 115.700 0.131 0.000 2.336 89 S HA -0.159 4.307 4.470 -0.007 0.000 0.216 89 S C 2.052 176.698 174.600 0.077 0.000 1.032 89 S CA 0.955 59.211 58.200 0.093 0.000 0.973 89 S CB -0.365 62.881 63.200 0.077 0.000 0.888 89 S HN 0.613 nan 8.310 nan 0.000 0.455 90 Q N 0.427 120.290 119.800 0.105 0.000 2.435 90 Q HA 0.158 4.494 4.340 -0.007 0.000 0.207 90 Q C 2.072 178.130 176.000 0.097 0.000 0.956 90 Q CA 0.690 56.547 55.803 0.091 0.000 0.917 90 Q CB -0.415 28.373 28.738 0.082 0.000 0.997 90 Q HN 0.548 nan 8.270 nan 0.000 0.497 91 L N 1.086 122.375 121.223 0.111 0.000 2.068 91 L HA 0.081 4.417 4.340 -0.007 0.000 0.204 91 L C 2.476 179.345 176.870 -0.001 0.000 1.076 91 L CA 1.742 56.626 54.840 0.073 0.000 0.753 91 L CB -0.656 41.445 42.059 0.070 0.000 0.910 91 L HN 0.228 nan 8.230 nan 0.000 0.439 92 A N -0.287 122.542 122.820 0.014 0.000 1.917 92 A HA -0.311 4.005 4.320 -0.007 0.000 0.219 92 A C 2.463 180.025 177.584 -0.036 0.000 1.182 92 A CA 2.255 54.282 52.037 -0.017 0.000 0.633 92 A CB -0.774 18.233 19.000 0.013 0.000 0.819 92 A HN 0.494 nan 8.150 nan 0.000 0.448 93 K N -0.367 120.028 120.400 -0.009 0.000 2.097 93 K HA -0.068 4.248 4.320 -0.007 0.000 0.205 93 K C 2.114 178.702 176.600 -0.019 0.000 1.050 93 K CA 1.184 57.467 56.287 -0.006 0.000 0.938 93 K CB -0.310 32.196 32.500 0.010 0.000 0.718 93 K HN 0.396 nan 8.250 nan 0.000 0.442 94 A N 0.676 123.477 122.820 -0.032 0.000 1.969 94 A HA -0.073 4.242 4.320 -0.007 0.000 0.218 94 A C 2.157 179.635 177.584 -0.176 0.000 1.169 94 A CA 1.272 53.290 52.037 -0.033 0.000 0.635 94 A CB -0.346 18.676 19.000 0.036 0.000 0.810 94 A HN 0.159 nan 8.150 nan 0.000 0.445 95 V N 0.010 119.711 119.914 -0.354 0.000 2.548 95 V HA -0.201 3.915 4.120 -0.007 0.000 0.249 95 V C 2.555 178.565 176.094 -0.139 0.000 1.055 95 V CA 1.849 63.857 62.300 -0.486 0.000 1.065 95 V CB -0.806 30.729 31.823 -0.479 0.000 0.681 95 V HN 0.512 nan 8.190 nan 0.000 0.462 96 R N 0.246 120.720 120.500 -0.044 0.000 2.066 96 R HA -0.159 4.177 4.340 -0.007 0.000 0.232 96 R C 2.491 178.815 176.300 0.041 0.000 1.131 96 R CA 1.714 57.842 56.100 0.046 0.000 0.955 96 R CB -0.419 29.907 30.300 0.043 0.000 0.851 96 R HN 0.421 nan 8.270 nan 0.000 0.432 97 R N 0.360 120.881 120.500 0.035 0.000 2.083 97 R HA -0.220 4.116 4.340 -0.007 0.000 0.237 97 R C 2.241 178.593 176.300 0.086 0.000 1.137 97 R CA 2.176 58.310 56.100 0.057 0.000 0.951 97 R CB -0.498 29.840 30.300 0.063 0.000 0.851 97 R HN 0.351 nan 8.270 nan 0.000 0.434 98 H N -0.506 118.576 119.070 0.020 0.000 2.333 98 H HA -0.044 4.506 4.556 -0.009 0.000 0.302 98 H C 1.470 176.819 175.328 0.035 0.000 1.075 98 H CA 1.574 57.663 56.048 0.069 0.000 1.348 98 H CB -0.100 29.775 29.762 0.189 0.000 1.393 98 H HN 0.256 nan 8.280 nan 0.000 0.509 99 L N 0.768 122.000 121.223 0.016 0.000 2.675 99 L HA -0.006 4.330 4.340 -0.007 0.000 0.238 99 L C 1.075 177.887 176.870 -0.096 0.000 1.155 99 L CA 0.715 55.515 54.840 -0.067 0.000 0.881 99 L CB -0.643 41.377 42.059 -0.064 0.000 1.008 99 L HN 0.283 nan 8.230 nan 0.000 0.443 100 N N -0.008 118.653 118.700 -0.064 0.000 2.331 100 N HA -0.118 4.618 4.740 -0.007 0.000 0.180 100 N C 0.921 176.392 175.510 -0.066 0.000 1.019 100 N CA 1.093 54.117 53.050 -0.042 0.000 0.881 100 N CB 0.026 38.506 38.487 -0.012 0.000 0.972 100 N HN 0.420 nan 8.380 nan 0.000 0.435 101 D N -0.192 120.140 120.400 -0.113 0.000 2.355 101 D HA -0.003 4.633 4.640 -0.007 0.000 0.218 101 D C 0.151 176.395 176.300 -0.094 0.000 1.004 101 D CA 0.604 54.541 54.000 -0.106 0.000 0.880 101 D CB 0.237 40.949 40.800 -0.147 0.000 0.911 101 D HN 0.197 nan 8.370 nan 0.000 0.528 102 Q N -0.164 119.574 119.800 -0.102 0.000 3.662 102 Q HA 0.147 4.483 4.340 -0.007 0.000 0.237 102 Q C -2.229 173.723 176.000 -0.079 0.000 0.895 102 Q CA -0.967 54.794 55.803 -0.070 0.000 0.767 102 Q CB 1.741 30.447 28.738 -0.053 0.000 1.469 102 Q HN -0.083 nan 8.270 nan 0.000 0.424 103 P HA -0.065 nan 4.420 nan 0.000 0.239 103 P C 0.037 177.296 177.300 -0.069 0.000 1.184 103 P CA 0.799 63.837 63.100 -0.104 0.000 0.760 103 P CB 0.309 31.972 31.700 -0.061 0.000 0.884 104 N N -0.815 117.865 118.700 -0.035 0.000 2.177 104 N HA 0.117 4.853 4.740 -0.007 0.000 0.218 104 N C 0.141 175.668 175.510 0.028 0.000 1.182 104 N CA -0.469 52.579 53.050 -0.004 0.000 0.882 104 N CB -0.179 38.310 38.487 0.004 0.000 1.052 104 N HN -0.133 nan 8.380 nan 0.000 0.519 105 A N 0.738 123.572 122.820 0.023 0.000 2.451 105 A HA 0.254 4.570 4.320 -0.007 0.000 0.266 105 A C -0.493 177.132 177.584 0.069 0.000 1.119 105 A CA -0.283 51.797 52.037 0.071 0.000 0.786 105 A CB -0.315 18.726 19.000 0.067 0.000 1.061 105 A HN 0.331 nan 8.150 nan 0.000 0.503 106 D N 1.046 121.523 120.400 0.128 0.000 2.423 106 D HA 0.390 5.026 4.640 -0.007 0.000 0.238 106 D C -0.191 176.135 176.300 0.043 0.000 1.142 106 D CA 1.024 55.086 54.000 0.104 0.000 0.884 106 D CB 0.588 41.505 40.800 0.195 0.000 1.199 106 D HN 0.462 nan 8.370 nan 0.000 0.438 107 I N 1.825 122.413 120.570 0.031 0.000 2.466 107 I HA 0.282 4.448 4.170 -0.007 0.000 0.289 107 I C -0.888 175.237 176.117 0.012 0.000 1.026 107 I CA -0.949 60.362 61.300 0.019 0.000 1.078 107 I CB 1.881 39.895 38.000 0.023 0.000 1.249 107 I HN 0.037 nan 8.210 nan 0.000 0.429 108 V N 4.306 124.221 119.914 0.001 0.000 2.459 108 V HA 0.482 4.598 4.120 -0.007 0.000 0.295 108 V C 0.124 176.223 176.094 0.008 0.000 1.029 108 V CA -0.484 61.815 62.300 -0.002 0.000 0.874 108 V CB 2.003 33.814 31.823 -0.021 0.000 0.985 108 V HN 0.848 nan 8.190 nan 0.000 0.438 109 T N 2.877 117.436 114.554 0.008 0.000 2.823 109 T HA 0.767 5.113 4.350 -0.007 0.000 0.279 109 T C -0.629 174.075 174.700 0.007 0.000 0.998 109 T CA -0.529 61.580 62.100 0.014 0.000 0.994 109 T CB 1.407 70.282 68.868 0.011 0.000 0.960 109 T HN 0.351 nan 8.240 nan 0.000 0.448 110 I N 2.565 123.144 120.570 0.015 0.000 2.330 110 I HA 0.594 4.760 4.170 -0.007 0.000 0.289 110 I C 0.749 176.878 176.117 0.020 0.000 1.001 110 I CA -0.211 61.094 61.300 0.009 0.000 1.193 110 I CB 0.879 38.881 38.000 0.002 0.000 1.345 110 I HN 1.222 nan 8.210 nan 0.000 0.461 111 G N 4.716 113.520 108.800 0.006 0.000 3.322 111 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.686 111 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.686 111 G C 0.072 174.954 174.900 -0.031 0.000 1.015 111 G CA -0.746 44.354 45.100 0.001 0.000 0.826 111 G HN 0.744 nan 8.290 nan 0.000 0.538 112 D N 1.043 121.412 120.400 -0.051 0.000 2.228 112 D HA -0.117 4.519 4.640 -0.007 0.000 0.203 112 D C 2.232 178.462 176.300 -0.116 0.000 0.988 112 D CA 1.172 55.131 54.000 -0.069 0.000 0.864 112 D CB 0.225 40.988 40.800 -0.061 0.000 0.928 112 D HN 0.437 nan 8.370 nan 0.000 0.469 113 K N 0.625 120.896 120.400 -0.215 0.000 2.103 113 K HA -0.076 4.240 4.320 -0.007 0.000 0.204 113 K C 2.145 178.626 176.600 -0.198 0.000 1.052 113 K CA 0.118 56.191 56.287 -0.356 0.000 0.945 113 K CB -0.287 31.604 32.500 -1.015 0.000 0.722 113 K HN 0.177 nan 8.250 nan 0.000 0.443 114 I N 1.907 122.421 120.570 -0.094 0.000 2.493 114 I HA -0.208 3.958 4.170 -0.007 0.000 0.254 114 I C 2.298 178.405 176.117 -0.017 0.000 1.160 114 I CA 1.227 62.523 61.300 -0.006 0.000 1.445 114 I CB -0.051 37.976 38.000 0.045 0.000 1.086 114 I HN 0.061 nan 8.210 nan 0.000 0.433 115 K N 0.862 121.243 120.400 -0.031 0.000 1.965 115 K HA -0.241 4.075 4.320 -0.007 0.000 0.214 115 K C 2.280 178.864 176.600 -0.028 0.000 1.046 115 K CA 2.325 58.599 56.287 -0.022 0.000 0.944 115 K CB -0.347 32.139 32.500 -0.024 0.000 0.726 115 K HN 0.427 nan 8.250 nan 0.000 0.441 116 M N 0.125 119.698 119.600 -0.045 0.000 2.337 116 M HA -0.197 4.279 4.480 -0.007 0.000 0.261 116 M C 1.714 177.992 176.300 -0.036 0.000 1.067 116 M CA 1.515 56.790 55.300 -0.042 0.000 1.074 116 M CB -0.152 32.417 32.600 -0.051 0.000 1.395 116 M HN 0.126 nan 8.290 nan 0.000 0.431 117 Q N 0.952 120.732 119.800 -0.034 0.000 2.020 117 Q HA -0.002 4.334 4.340 -0.007 0.000 0.198 117 Q C 2.108 178.092 176.000 -0.027 0.000 0.974 117 Q CA 1.436 57.225 55.803 -0.023 0.000 0.829 117 Q CB -0.291 28.446 28.738 -0.003 0.000 0.894 117 Q HN 0.524 nan 8.270 nan 0.000 0.433 118 L N 0.228 121.445 121.223 -0.010 0.000 2.418 118 L HA -0.041 4.295 4.340 -0.007 0.000 0.218 118 L C 2.113 178.992 176.870 0.014 0.000 1.125 118 L CA 0.609 55.458 54.840 0.014 0.000 0.835 118 L CB -0.523 41.561 42.059 0.042 0.000 0.953 118 L HN 0.132 nan 8.230 nan 0.000 0.454 119 L N -0.793 120.428 121.223 -0.003 0.000 2.109 119 L HA -0.094 4.241 4.340 -0.007 0.000 0.207 119 L C 2.664 179.521 176.870 -0.020 0.000 1.086 119 L CA 1.460 56.299 54.840 -0.002 0.000 0.760 119 L CB -0.332 41.722 42.059 -0.008 0.000 0.910 119 L HN 0.159 nan 8.230 nan 0.000 0.437 120 R N -1.867 118.608 120.500 -0.041 0.000 2.161 120 R HA -0.075 4.261 4.340 -0.007 0.000 0.213 120 R C 2.066 178.304 176.300 -0.103 0.000 1.055 120 R CA 1.379 57.445 56.100 -0.056 0.000 0.996 120 R CB -0.017 30.254 30.300 -0.049 0.000 0.901 120 R HN 0.347 nan 8.270 nan 0.000 0.456 121 T N -1.069 113.386 114.554 -0.164 0.000 2.976 121 T HA -0.002 4.344 4.350 -0.007 0.000 0.257 121 T C -0.308 174.044 174.700 -0.579 0.000 1.051 121 T CA 0.781 62.659 62.100 -0.369 0.000 1.141 121 T CB 0.084 68.699 68.868 -0.421 0.000 0.881 121 T HN 0.383 nan 8.240 nan 0.000 0.461 122 H N 0.453 119.517 119.070 -0.009 0.000 2.808 122 H HA 0.308 4.860 4.556 -0.006 0.000 0.268 122 H C -2.054 173.272 175.328 -0.003 0.000 1.306 122 H CA -1.570 54.475 56.048 -0.005 0.000 1.565 122 H CB 1.630 31.389 29.762 -0.005 0.000 1.632 122 H HN 0.082 nan 8.280 nan 0.000 0.525 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 0.615 177.948 177.300 0.054 0.000 1.150 123 P CA 1.193 64.323 63.100 0.049 0.000 0.837 123 P CB 0.592 32.309 31.700 0.027 0.000 0.786 124 N N -0.574 118.165 118.700 0.064 0.000 2.376 124 N HA -0.060 4.676 4.740 -0.007 0.000 0.177 124 N C 1.461 176.997 175.510 0.044 0.000 1.024 124 N CA 0.655 53.734 53.050 0.047 0.000 0.893 124 N CB -0.825 37.687 38.487 0.041 0.000 0.980 124 N HN 0.086 nan 8.380 nan 0.000 0.439 125 N N 0.769 119.499 118.700 0.049 0.000 2.188 125 N HA -0.016 4.720 4.740 -0.007 0.000 0.184 125 N C 0.050 175.582 175.510 0.036 0.000 1.018 125 N CA 0.418 53.486 53.050 0.029 0.000 0.858 125 N CB -0.205 38.277 38.487 -0.008 0.000 0.989 125 N HN 0.284 nan 8.380 nan 0.000 0.426 126 I N 1.547 122.142 120.570 0.042 0.000 2.680 126 I HA -0.094 4.072 4.170 -0.007 0.000 0.286 126 I C 1.505 177.640 176.117 0.030 0.000 1.144 126 I CA 0.413 61.733 61.300 0.033 0.000 1.370 126 I CB 0.420 38.438 38.000 0.031 0.000 1.420 126 I HN 0.124 nan 8.210 nan 0.000 0.540 127 K N 5.493 125.911 120.400 0.031 0.000 2.335 127 K HA 0.236 4.552 4.320 -0.007 0.000 0.195 127 K C -0.108 176.506 176.600 0.023 0.000 1.058 127 K CA 0.116 56.422 56.287 0.032 0.000 0.988 127 K CB 0.570 33.097 32.500 0.046 0.000 0.880 127 K HN 0.454 nan 8.250 nan 0.000 0.513 128 L N 0.037 121.270 121.223 0.017 0.000 2.409 128 L HA 0.447 4.783 4.340 -0.007 0.000 0.262 128 L C -1.650 175.222 176.870 0.003 0.000 0.992 128 L CA -0.336 54.509 54.840 0.008 0.000 0.817 128 L CB 2.286 44.348 42.059 0.005 0.000 1.350 128 L HN -0.047 nan 8.230 nan 0.000 0.411 129 S N 4.648 120.347 115.700 -0.001 0.000 2.572 129 S HA 0.782 5.248 4.470 -0.007 0.000 0.274 129 S C -1.125 173.469 174.600 -0.010 0.000 1.150 129 S CA -0.794 57.403 58.200 -0.005 0.000 0.944 129 S CB 0.766 63.963 63.200 -0.004 0.000 1.071 129 S HN 0.483 nan 8.310 nan 0.000 0.479 130 I N 3.183 123.746 120.570 -0.013 0.000 2.676 130 I HA 0.597 4.763 4.170 -0.007 0.000 0.309 130 I C 0.071 176.179 176.117 -0.015 0.000 0.990 130 I CA -0.890 60.399 61.300 -0.017 0.000 1.168 130 I CB 1.415 39.401 38.000 -0.024 0.000 1.343 130 I HN 0.701 nan 8.210 nan 0.000 0.482 131 N N 0.639 119.330 118.700 -0.016 0.000 2.277 131 N HA 0.582 5.318 4.740 -0.007 0.000 0.286 131 N C -0.282 175.222 175.510 -0.011 0.000 1.140 131 N CA 0.246 53.288 53.050 -0.014 0.000 0.799 131 N CB 2.045 40.523 38.487 -0.014 0.000 1.596 131 N HN 0.941 nan 8.380 nan 0.000 0.473 132 G N 1.711 110.507 108.800 -0.007 0.000 2.370 132 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.295 132 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.295 132 G C 0.189 175.090 174.900 0.001 0.000 1.045 132 G CA 0.091 45.190 45.100 -0.002 0.000 1.199 132 G HN 0.434 nan 8.290 nan 0.000 0.513 133 I N 0.039 120.617 120.570 0.013 0.000 3.366 133 I HA 0.170 4.336 4.170 -0.007 0.000 0.267 133 I C 2.473 178.620 176.117 0.050 0.000 1.149 133 I CA 1.599 62.909 61.300 0.016 0.000 1.436 133 I CB -0.997 37.013 38.000 0.017 0.000 1.379 133 I HN 0.376 nan 8.210 nan 0.000 0.460 134 G N 1.139 109.994 108.800 0.091 0.000 3.332 134 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.242 134 G HA3 -0.056 3.900 3.960 -0.007 0.000 0.242 134 G C 1.316 176.337 174.900 0.202 0.000 1.276 134 G CA -0.007 45.201 45.100 0.181 0.000 0.988 134 G HN 0.233 nan 8.290 nan 0.000 0.517 135 K N -0.063 120.413 120.400 0.127 0.000 1.995 135 K HA 0.028 4.344 4.320 -0.007 0.000 0.217 135 K C 0.502 177.201 176.600 0.164 0.000 1.030 135 K CA 0.813 57.164 56.287 0.107 0.000 0.971 135 K CB 0.036 32.565 32.500 0.049 0.000 0.775 135 K HN 0.145 nan 8.250 nan 0.000 0.446 136 D N -0.453 119.989 120.400 0.071 0.000 2.451 136 D HA 0.295 4.931 4.640 -0.007 0.000 0.259 136 D C -0.803 175.331 176.300 -0.277 0.000 1.201 136 D CA -0.006 54.004 54.000 0.017 0.000 1.028 136 D CB 0.925 41.706 40.800 -0.032 0.000 1.095 136 D HN 0.452 nan 8.370 nan 0.000 0.539 137 A N 0.956 123.438 122.820 -0.564 0.000 2.547 137 A HA 0.273 4.589 4.320 -0.007 0.000 0.233 137 A C -2.045 175.193 177.584 -0.578 0.000 1.067 137 A CA -0.606 50.774 52.037 -1.096 0.000 0.763 137 A CB -0.618 18.045 19.000 -0.561 0.000 1.007 137 A HN 0.367 nan 8.150 nan 0.000 0.506 138 P HA 0.247 nan 4.420 nan 0.000 0.271 138 P C -0.083 177.115 177.300 -0.170 0.000 1.216 138 P CA 0.139 63.086 63.100 -0.255 0.000 0.776 138 P CB 0.790 32.373 31.700 -0.196 0.000 0.881 139 T N -1.289 113.196 114.554 -0.115 0.000 2.940 139 T HA 0.338 4.684 4.350 -0.007 0.000 0.288 139 T C 0.704 175.394 174.700 -0.017 0.000 1.045 139 T CA -0.630 61.441 62.100 -0.048 0.000 1.018 139 T CB 0.871 69.719 68.868 -0.034 0.000 1.151 139 T HN 0.220 nan 8.240 nan 0.000 0.529 140 F N 0.561 120.454 119.950 -0.096 0.000 2.186 140 F HA 0.012 4.535 4.527 -0.006 0.000 0.299 140 F C 2.734 178.480 175.800 -0.090 0.000 1.090 140 F CA 1.504 59.443 58.000 -0.101 0.000 1.307 140 F CB -0.202 38.742 39.000 -0.094 0.000 1.019 140 F HN 0.787 nan 8.300 nan 0.000 0.489 141 Q N 0.533 120.358 119.800 0.042 0.000 2.045 141 Q HA -0.276 4.060 4.340 -0.007 0.000 0.206 141 Q C 2.151 178.056 176.000 -0.158 0.000 0.991 141 Q CA 2.523 58.303 55.803 -0.038 0.000 0.851 141 Q CB -0.231 28.513 28.738 0.010 0.000 0.911 141 Q HN 0.555 nan 8.270 nan 0.000 0.418 142 E N -0.350 119.767 120.200 -0.137 0.000 2.021 142 E HA -0.238 4.108 4.350 -0.007 0.000 0.200 142 E C 2.125 178.591 176.600 -0.224 0.000 1.015 142 E CA 1.317 57.628 56.400 -0.148 0.000 0.824 142 E CB -0.370 29.258 29.700 -0.120 0.000 0.762 142 E HN 0.245 nan 8.360 nan 0.000 0.454 143 S N -0.056 115.469 115.700 -0.293 0.000 2.392 143 S HA -0.255 4.211 4.470 -0.007 0.000 0.232 143 S C 1.904 176.207 174.600 -0.495 0.000 1.041 143 S CA 1.394 59.367 58.200 -0.379 0.000 1.026 143 S CB -0.163 62.781 63.200 -0.427 0.000 0.845 143 S HN 0.379 nan 8.310 nan 0.000 0.465 144 A N 0.659 123.086 122.820 -0.656 0.000 1.843 144 A HA 0.159 4.475 4.320 -0.007 0.000 0.213 144 A C 2.029 179.437 177.584 -0.293 0.000 1.202 144 A CA 1.167 52.848 52.037 -0.593 0.000 0.607 144 A CB -0.824 17.777 19.000 -0.666 0.000 0.847 144 A HN 0.479 nan 8.150 nan 0.000 0.445 145 L N 0.096 121.192 121.223 -0.212 0.000 2.131 145 L HA -0.111 4.225 4.340 -0.007 0.000 0.210 145 L C 2.313 179.113 176.870 -0.117 0.000 1.092 145 L CA 1.260 56.024 54.840 -0.126 0.000 0.759 145 L CB -0.510 41.496 42.059 -0.089 0.000 0.903 145 L HN 0.393 nan 8.230 nan 0.000 0.435 146 I N -1.007 119.479 120.570 -0.140 0.000 2.226 146 I HA -0.320 3.846 4.170 -0.007 0.000 0.245 146 I C 2.601 178.642 176.117 -0.127 0.000 1.100 146 I CA 1.152 62.380 61.300 -0.119 0.000 1.374 146 I CB -0.542 37.384 38.000 -0.124 0.000 1.057 146 I HN 0.240 nan 8.210 nan 0.000 0.413 147 A N 0.482 123.197 122.820 -0.175 0.000 1.883 147 A HA -0.322 3.994 4.320 -0.007 0.000 0.217 147 A C 1.986 179.495 177.584 -0.124 0.000 1.186 147 A CA 2.408 54.339 52.037 -0.177 0.000 0.624 147 A CB -0.881 17.970 19.000 -0.248 0.000 0.822 147 A HN 0.438 nan 8.150 nan 0.000 0.444 148 D N -0.685 119.648 120.400 -0.112 0.000 2.133 148 D HA -0.168 4.468 4.640 -0.007 0.000 0.195 148 D C 1.925 178.204 176.300 -0.035 0.000 0.997 148 D CA 1.576 55.538 54.000 -0.064 0.000 0.840 148 D CB 0.088 40.855 40.800 -0.056 0.000 0.947 148 D HN 0.268 nan 8.370 nan 0.000 0.452 149 K N -0.393 119.983 120.400 -0.041 0.000 2.228 149 K HA -0.017 4.299 4.320 -0.007 0.000 0.202 149 K C 2.011 178.606 176.600 -0.008 0.000 1.051 149 K CA 0.142 56.417 56.287 -0.020 0.000 0.960 149 K CB -0.211 32.274 32.500 -0.025 0.000 0.743 149 K HN 0.224 nan 8.250 nan 0.000 0.458 150 L N 1.032 122.240 121.223 -0.025 0.000 2.131 150 L HA -0.117 4.219 4.340 -0.007 0.000 0.210 150 L C 2.143 179.036 176.870 0.038 0.000 1.092 150 L CA 1.338 56.171 54.840 -0.012 0.000 0.759 150 L CB -0.507 41.522 42.059 -0.051 0.000 0.903 150 L HN 0.062 nan 8.230 nan 0.000 0.435 151 L N -2.750 118.496 121.223 0.038 0.000 2.127 151 L HA -0.068 4.268 4.340 -0.007 0.000 0.203 151 L C 2.383 179.299 176.870 0.077 0.000 1.080 151 L CA 0.430 55.323 54.840 0.088 0.000 0.768 151 L CB -0.650 41.453 42.059 0.074 0.000 0.924 151 L HN 0.082 nan 8.230 nan 0.000 0.444 152 S N -0.105 115.622 115.700 0.046 0.000 2.472 152 S HA -0.209 4.256 4.470 -0.007 0.000 0.213 152 S C 1.695 176.324 174.600 0.048 0.000 1.064 152 S CA 1.648 59.872 58.200 0.040 0.000 1.144 152 S CB -0.386 62.827 63.200 0.021 0.000 1.085 152 S HN 0.180 nan 8.310 nan 0.000 0.405 153 V N 1.348 121.286 119.914 0.040 0.000 2.951 153 V HA 0.069 4.185 4.120 -0.007 0.000 0.255 153 V C 1.557 177.691 176.094 0.067 0.000 1.088 153 V CA 1.092 63.419 62.300 0.044 0.000 1.109 153 V CB -0.262 31.579 31.823 0.030 0.000 0.724 153 V HN 0.414 nan 8.190 nan 0.000 0.471 154 M N -0.339 119.308 119.600 0.078 0.000 2.502 154 M HA 0.219 4.695 4.480 -0.007 0.000 0.243 154 M C 0.562 176.994 176.300 0.220 0.000 1.130 154 M CA 0.277 55.651 55.300 0.122 0.000 1.055 154 M CB -0.321 32.319 32.600 0.066 0.000 1.457 154 M HN 0.213 nan 8.290 nan 0.000 0.488 155 K N -0.090 120.414 120.400 0.173 0.000 3.451 155 K HA -0.200 4.116 4.320 -0.007 0.000 0.273 155 K C 0.861 177.662 176.600 0.336 0.000 0.944 155 K CA 0.709 57.116 56.287 0.200 0.000 0.734 155 K CB -2.611 29.972 32.500 0.138 0.000 1.437 155 K HN 0.411 nan 8.250 nan 0.000 0.454 156 A N 0.579 123.565 122.820 0.276 0.000 2.024 156 A HA -0.076 4.240 4.320 -0.007 0.000 0.220 156 A C 2.394 180.207 177.584 0.381 0.000 1.164 156 A CA 2.059 54.266 52.037 0.283 0.000 0.643 156 A CB -0.420 18.696 19.000 0.194 0.000 0.806 156 A HN 0.668 nan 8.150 nan 0.000 0.451 157 G N -0.200 108.785 108.800 0.308 0.000 2.440 157 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.218 157 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.218 157 G C 1.368 176.283 174.900 0.024 0.000 1.154 157 G CA 1.565 46.696 45.100 0.053 0.000 0.767 157 G HN 0.786 nan 8.290 nan 0.000 0.552 158 T N -2.075 112.541 114.554 0.103 0.000 3.535 158 T HA 0.433 4.779 4.350 -0.007 0.000 0.238 158 T C -0.432 174.193 174.700 -0.125 0.000 0.909 158 T CA -0.448 61.638 62.100 -0.024 0.000 0.928 158 T CB -0.646 68.177 68.868 -0.077 0.000 1.134 158 T HN 0.161 nan 8.240 nan 0.000 0.627 159 Y N 0.260 120.548 120.300 -0.021 0.000 2.425 159 Y HA 0.420 4.966 4.550 -0.007 0.000 0.344 159 Y C -1.819 174.079 175.900 -0.003 0.000 0.969 159 Y CA -2.508 55.593 58.100 0.002 0.000 1.052 159 Y CB 2.256 40.733 38.460 0.028 0.000 1.215 159 Y HN -0.016 nan 8.280 nan 0.000 0.451 160 P HA -0.113 nan 4.420 nan 0.000 0.215 160 P C -0.425 176.957 177.300 0.136 0.000 1.157 160 P CA 1.282 64.443 63.100 0.101 0.000 0.863 160 P CB 0.517 32.263 31.700 0.076 0.000 0.787 161 K N -0.149 120.354 120.400 0.171 0.000 2.468 161 K HA 0.478 4.794 4.320 -0.007 0.000 0.252 161 K C -1.335 175.336 176.600 0.119 0.000 0.932 161 K CA -0.670 55.709 56.287 0.155 0.000 0.794 161 K CB 1.444 34.033 32.500 0.148 0.000 1.241 161 K HN -0.138 nan 8.250 nan 0.000 0.428 162 I N 1.682 122.287 120.570 0.059 0.000 2.569 162 I HA 0.323 4.489 4.170 -0.007 0.000 0.296 162 I C -0.652 175.419 176.117 -0.076 0.000 1.028 162 I CA -0.879 60.407 61.300 -0.022 0.000 1.082 162 I CB 2.285 40.270 38.000 -0.025 0.000 1.264 162 I HN 0.455 nan 8.210 nan 0.000 0.429 163 S N 5.860 121.510 115.700 -0.082 0.000 2.614 163 S HA 0.566 5.032 4.470 -0.007 0.000 0.288 163 S C -0.645 173.848 174.600 -0.179 0.000 1.137 163 S CA -0.521 57.575 58.200 -0.173 0.000 0.992 163 S CB 1.645 64.736 63.200 -0.181 0.000 1.026 163 S HN 0.267 nan 8.310 nan 0.000 0.486 164 I N 3.174 123.587 120.570 -0.262 0.000 2.353 164 I HA 0.441 4.607 4.170 -0.007 0.000 0.293 164 I C -0.782 175.205 176.117 -0.217 0.000 0.992 164 I CA -0.454 60.752 61.300 -0.156 0.000 1.268 164 I CB 0.449 38.357 38.000 -0.153 0.000 1.387 164 I HN 0.535 nan 8.210 nan 0.000 0.478 165 F N 7.349 127.347 119.950 0.080 0.000 2.458 165 F HA 0.547 5.071 4.527 -0.004 0.000 0.336 165 F C -0.086 175.833 175.800 0.198 0.000 1.114 165 F CA -0.448 57.613 58.000 0.102 0.000 0.987 165 F CB 1.408 40.417 39.000 0.016 0.000 1.130 165 F HN 0.441 nan 8.300 nan 0.000 0.458 166 Y N 0.729 121.112 120.300 0.139 0.000 2.677 166 Y HA 0.477 5.026 4.550 -0.003 0.000 0.334 166 Y C -1.884 174.056 175.900 0.067 0.000 1.196 166 Y CA -1.838 56.301 58.100 0.066 0.000 1.059 166 Y CB 0.806 39.271 38.460 0.008 0.000 1.315 166 Y HN 0.368 nan 8.280 nan 0.000 0.455 167 N N 2.526 121.188 118.700 -0.062 0.000 2.426 167 N HA 0.152 4.888 4.740 -0.007 0.000 0.257 167 N C -1.507 173.967 175.510 -0.061 0.000 1.002 167 N CA -0.288 52.678 53.050 -0.141 0.000 0.942 167 N CB 1.273 39.601 38.487 -0.265 0.000 1.112 167 N HN 0.694 nan 8.380 nan 0.000 0.499 168 D N 2.445 122.767 120.400 -0.130 0.000 2.308 168 D HA 0.218 4.854 4.640 -0.007 0.000 0.251 168 D C -2.376 173.989 176.300 0.108 0.000 1.127 168 D CA -1.411 52.618 54.000 0.049 0.000 0.876 168 D CB 1.462 42.261 40.800 -0.001 0.000 1.176 168 D HN 0.228 nan 8.370 nan 0.000 0.446 169 P HA 0.093 nan 4.420 nan 0.000 0.292 169 P C 0.608 177.962 177.300 0.090 0.000 1.326 169 P CA -0.386 62.780 63.100 0.110 0.000 0.787 169 P CB 1.600 33.344 31.700 0.074 0.000 0.903 170 V N 2.499 122.466 119.914 0.088 0.000 2.426 170 V HA -0.035 4.081 4.120 -0.007 0.000 0.242 170 V C 1.561 177.681 176.094 0.043 0.000 1.036 170 V CA 2.060 64.392 62.300 0.053 0.000 1.044 170 V CB -0.476 31.365 31.823 0.031 0.000 0.688 170 V HN 0.696 nan 8.190 nan 0.000 0.462 171 S N -0.518 115.210 115.700 0.046 0.000 3.081 171 S HA 0.281 4.747 4.470 -0.007 0.000 0.316 171 S C 0.845 175.470 174.600 0.041 0.000 1.089 171 S CA 0.331 58.552 58.200 0.035 0.000 0.897 171 S CB 1.266 64.479 63.200 0.022 0.000 1.358 171 S HN 0.361 nan 8.310 nan 0.000 0.678 172 S N -0.628 115.090 115.700 0.030 0.000 2.556 172 S HA 0.374 4.840 4.470 -0.007 0.000 0.216 172 S C 1.029 175.648 174.600 0.032 0.000 0.970 172 S CA -0.287 57.929 58.200 0.027 0.000 0.912 172 S CB -0.585 62.624 63.200 0.016 0.000 0.790 172 S HN 0.558 nan 8.310 nan 0.000 0.504 173 L N 1.174 122.417 121.223 0.034 0.000 2.609 173 L HA 0.350 4.686 4.340 -0.007 0.000 0.230 173 L C 0.870 177.763 176.870 0.039 0.000 1.064 173 L CA 0.404 55.261 54.840 0.030 0.000 0.873 173 L CB 0.660 42.725 42.059 0.011 0.000 1.139 173 L HN 0.474 nan 8.230 nan 0.000 0.490 174 S N -0.554 115.170 115.700 0.039 0.000 2.667 174 S HA 0.734 5.200 4.470 -0.007 0.000 0.292 174 S C -0.773 173.886 174.600 0.099 0.000 1.126 174 S CA -0.642 57.559 58.200 0.001 0.000 0.881 174 S CB 2.386 65.536 63.200 -0.082 0.000 1.132 174 S HN 0.099 nan 8.310 nan 0.000 0.492 175 F N -1.232 118.699 119.950 -0.032 0.000 2.685 175 F HA 0.912 5.437 4.527 -0.004 0.000 0.315 175 F C -1.131 174.641 175.800 -0.047 0.000 1.126 175 F CA -0.940 57.037 58.000 -0.039 0.000 0.950 175 F CB 1.280 40.252 39.000 -0.046 0.000 1.360 175 F HN 0.674 nan 8.300 nan 0.000 0.469 176 E N 1.688 121.986 120.200 0.164 0.000 2.241 176 E HA 0.542 4.888 4.350 -0.007 0.000 0.263 176 E C -3.006 173.662 176.600 0.114 0.000 0.882 176 E CA -2.739 53.681 56.400 0.033 0.000 0.769 176 E CB 2.113 31.794 29.700 -0.031 0.000 1.185 176 E HN 0.324 nan 8.360 nan 0.000 0.415 177 P HA 0.126 nan 4.420 nan 0.000 0.266 177 P C -1.036 176.234 177.300 -0.049 0.000 1.215 177 P CA 0.130 63.271 63.100 0.067 0.000 0.763 177 P CB 0.921 32.697 31.700 0.127 0.000 0.806 178 S N 1.820 117.366 115.700 -0.257 0.000 2.648 178 S HA 0.529 4.995 4.470 -0.007 0.000 0.305 178 S C -0.553 173.874 174.600 -0.289 0.000 1.094 178 S CA -0.783 57.233 58.200 -0.307 0.000 0.983 178 S CB 1.756 64.658 63.200 -0.496 0.000 1.101 178 S HN 0.460 nan 8.310 nan 0.000 0.514 179 E N 1.175 121.215 120.200 -0.267 0.000 2.248 179 E HA 0.514 4.860 4.350 -0.007 0.000 0.267 179 E C -1.409 175.048 176.600 -0.238 0.000 0.877 179 E CA -0.793 55.310 56.400 -0.494 0.000 0.759 179 E CB 0.987 30.277 29.700 -0.683 0.000 1.182 179 E HN 0.626 nan 8.360 nan 0.000 0.418 180 K N 3.741 124.007 120.400 -0.225 0.000 2.468 180 K HA 0.588 4.904 4.320 -0.007 0.000 0.252 180 K C -2.880 173.556 176.600 -0.273 0.000 0.932 180 K CA -1.981 54.202 56.287 -0.173 0.000 0.794 180 K CB 2.299 34.752 32.500 -0.078 0.000 1.241 180 K HN 0.188 nan 8.250 nan 0.000 0.428 181 P HA 0.278 nan 4.420 nan 0.000 0.279 181 P C -0.662 176.237 177.300 -0.668 0.000 1.252 181 P CA -0.565 62.302 63.100 -0.388 0.000 0.811 181 P CB 0.739 32.278 31.700 -0.269 0.000 1.035 182 I N 1.960 122.178 120.570 -0.588 0.000 2.465 182 I HA 0.348 4.514 4.170 -0.007 0.000 0.291 182 I C -0.188 175.680 176.117 -0.415 0.000 1.014 182 I CA -0.717 60.248 61.300 -0.558 0.000 1.093 182 I CB 0.919 38.790 38.000 -0.215 0.000 1.267 182 I HN 0.184 nan 8.210 nan 0.000 0.431 183 F N 4.759 124.734 119.950 0.041 0.000 2.458 183 F HA 0.447 4.970 4.527 -0.007 0.000 0.330 183 F C 0.668 176.583 175.800 0.191 0.000 1.082 183 F CA -1.089 56.970 58.000 0.098 0.000 0.995 183 F CB 0.690 39.758 39.000 0.113 0.000 1.170 183 F HN 0.472 nan 8.300 nan 0.000 0.478 184 N N 0.731 119.515 118.700 0.140 0.000 2.530 184 N HA 0.560 5.296 4.740 -0.007 0.000 0.283 184 N C 0.754 176.152 175.510 -0.187 0.000 1.238 184 N CA -0.290 52.512 53.050 -0.414 0.000 0.971 184 N CB 0.123 38.145 38.487 -0.776 0.000 1.195 184 N HN 0.599 nan 8.380 nan 0.000 0.583 185 A N 0.292 122.913 122.820 -0.332 0.000 1.894 185 A HA -0.339 3.977 4.320 -0.007 0.000 0.220 185 A C 1.964 179.503 177.584 -0.074 0.000 1.237 185 A CA 2.605 54.596 52.037 -0.076 0.000 0.660 185 A CB -1.160 17.798 19.000 -0.071 0.000 0.835 185 A HN 0.863 nan 8.150 nan 0.000 0.461 186 K N -1.424 118.909 120.400 -0.111 0.000 2.009 186 K HA -0.177 4.138 4.320 -0.007 0.000 0.210 186 K C 1.950 178.496 176.600 -0.090 0.000 1.049 186 K CA 2.077 58.307 56.287 -0.095 0.000 0.929 186 K CB -0.582 31.867 32.500 -0.085 0.000 0.714 186 K HN 0.440 nan 8.250 nan 0.000 0.440 187 T N 1.482 116.006 114.554 -0.050 0.000 2.929 187 T HA -0.059 4.287 4.350 -0.007 0.000 0.271 187 T C 1.816 176.485 174.700 -0.051 0.000 1.085 187 T CA 1.259 63.338 62.100 -0.035 0.000 1.125 187 T CB -0.113 68.780 68.868 0.042 0.000 0.874 187 T HN 0.234 nan 8.240 nan 0.000 0.494 188 I N 0.706 121.280 120.570 0.008 0.000 2.233 188 I HA -0.099 4.067 4.170 -0.007 0.000 0.243 188 I C 2.652 178.593 176.117 -0.294 0.000 1.093 188 I CA 1.097 62.421 61.300 0.039 0.000 1.380 188 I CB -0.310 37.811 38.000 0.202 0.000 1.067 188 I HN 0.244 nan 8.210 nan 0.000 0.413 189 E N 0.816 120.731 120.200 -0.474 0.000 2.012 189 E HA -0.260 4.086 4.350 -0.007 0.000 0.197 189 E C 1.193 177.487 176.600 -0.510 0.000 1.007 189 E CA 1.145 57.038 56.400 -0.846 0.000 0.816 189 E CB -0.305 29.109 29.700 -0.477 0.000 0.762 189 E HN 0.429 nan 8.360 nan 0.000 0.451 190 Q N 1.561 121.212 119.800 -0.248 0.000 3.151 190 Q HA 0.026 4.362 4.340 -0.007 0.000 0.277 190 Q C -0.784 175.160 176.000 -0.094 0.000 1.343 190 Q CA -0.120 55.605 55.803 -0.128 0.000 0.925 190 Q CB -0.044 28.640 28.738 -0.088 0.000 1.771 190 Q HN 0.106 nan 8.270 nan 0.000 0.514 191 S N -1.660 114.003 115.700 -0.063 0.000 2.568 191 S HA 0.546 5.012 4.470 -0.007 0.000 0.302 191 S C -1.870 172.744 174.600 0.023 0.000 1.082 191 S CA -1.567 56.618 58.200 -0.024 0.000 1.009 191 S CB 1.593 64.796 63.200 0.006 0.000 1.069 191 S HN 0.048 nan 8.310 nan 0.000 0.500 192 P HA -0.015 nan 4.420 nan 0.000 0.217 192 P C 0.150 177.466 177.300 0.027 0.000 1.148 192 P CA 1.075 64.179 63.100 0.007 0.000 0.834 192 P CB 0.034 31.728 31.700 -0.009 0.000 0.783 193 S N -2.259 113.470 115.700 0.047 0.000 2.472 193 S HA 0.231 4.697 4.470 -0.007 0.000 0.191 193 S C 0.083 174.770 174.600 0.143 0.000 1.244 193 S CA -0.484 57.744 58.200 0.048 0.000 1.227 193 S CB -0.594 62.595 63.200 -0.019 0.000 1.381 193 S HN -0.036 nan 8.310 nan 0.000 0.394 194 F N 2.411 122.381 119.950 0.032 0.000 2.456 194 F HA 0.220 4.743 4.527 -0.007 0.000 0.298 194 F C 1.967 177.850 175.800 0.137 0.000 1.104 194 F CA 0.915 58.980 58.000 0.108 0.000 1.435 194 F CB -0.238 38.816 39.000 0.090 0.000 1.078 194 F HN 0.512 nan 8.300 nan 0.000 0.546 195 G N -0.278 108.562 108.800 0.067 0.000 2.712 195 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.212 195 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.212 195 G C 1.746 176.581 174.900 -0.107 0.000 1.142 195 G CA 0.024 45.104 45.100 -0.032 0.000 0.789 195 G HN 0.205 nan 8.290 nan 0.000 0.535 196 K N -0.381 119.919 120.400 -0.166 0.000 2.074 196 K HA -0.061 4.255 4.320 -0.007 0.000 0.209 196 K C 0.010 176.318 176.600 -0.487 0.000 1.048 196 K CA 0.620 56.683 56.287 -0.374 0.000 0.926 196 K CB -0.164 31.997 32.500 -0.566 0.000 0.713 196 K HN 0.354 nan 8.250 nan 0.000 0.444 197 F N 0.649 120.519 119.950 -0.133 0.000 2.399 197 F HA 0.120 4.643 4.527 -0.007 0.000 0.334 197 F C 0.923 176.616 175.800 -0.179 0.000 1.097 197 F CA -0.794 57.135 58.000 -0.119 0.000 1.076 197 F CB 1.090 40.063 39.000 -0.044 0.000 1.162 197 F HN -0.185 nan 8.300 nan 0.000 0.495 198 E N 2.823 123.054 120.200 0.051 0.000 2.320 198 E HA 0.280 4.626 4.350 -0.007 0.000 0.234 198 E C 0.275 176.857 176.600 -0.030 0.000 1.290 198 E CA -0.185 56.205 56.400 -0.017 0.000 1.545 198 E CB -0.781 28.913 29.700 -0.010 0.000 1.379 198 E HN 0.556 nan 8.360 nan 0.000 0.437 199 I N 0.326 120.850 120.570 -0.077 0.000 2.826 199 I HA 0.202 4.368 4.170 -0.007 0.000 0.295 199 I C 0.694 176.785 176.117 -0.044 0.000 1.213 199 I CA 0.702 61.948 61.300 -0.091 0.000 1.436 199 I CB -0.935 36.956 38.000 -0.182 0.000 1.348 199 I HN 0.463 nan 8.210 nan 0.000 0.570 200 D N 3.176 123.567 120.400 -0.014 0.000 2.371 200 D HA 0.430 5.066 4.640 -0.007 0.000 0.256 200 D C 0.847 177.174 176.300 0.043 0.000 1.193 200 D CA 0.425 54.430 54.000 0.009 0.000 0.881 200 D CB 0.756 41.557 40.800 0.001 0.000 1.143 200 D HN 1.163 nan 8.370 nan 0.000 0.473 201 T N 0.469 115.060 114.554 0.061 0.000 3.591 201 T HA 0.326 4.672 4.350 -0.007 0.000 0.232 201 T C -0.039 174.701 174.700 0.066 0.000 1.116 201 T CA 0.253 62.412 62.100 0.097 0.000 1.063 201 T CB -0.549 68.394 68.868 0.124 0.000 1.227 201 T HN 0.622 nan 8.240 nan 0.000 0.685 202 D N 1.557 121.987 120.400 0.051 0.000 3.106 202 D HA 0.329 4.965 4.640 -0.007 0.000 0.216 202 D C 0.799 177.118 176.300 0.032 0.000 1.540 202 D CA -0.152 53.869 54.000 0.035 0.000 1.389 202 D CB -0.537 40.277 40.800 0.023 0.000 1.080 202 D HN 0.417 nan 8.370 nan 0.000 0.270 203 A N 0.805 123.640 122.820 0.026 0.000 2.388 203 A HA 0.392 4.708 4.320 -0.007 0.000 0.257 203 A C -0.016 177.589 177.584 0.034 0.000 1.095 203 A CA -0.516 51.535 52.037 0.024 0.000 0.791 203 A CB -0.238 18.769 19.000 0.013 0.000 1.029 203 A HN 0.377 nan 8.150 nan 0.000 0.489 204 N N 2.805 121.527 118.700 0.037 0.000 2.309 204 N HA 0.007 4.743 4.740 -0.007 0.000 0.293 204 N C 0.629 176.171 175.510 0.053 0.000 1.327 204 N CA 0.649 53.729 53.050 0.049 0.000 1.054 204 N CB -0.529 37.989 38.487 0.052 0.000 1.474 204 N HN 0.298 nan 8.380 nan 0.000 0.486 205 V N 1.404 121.354 119.914 0.060 0.000 2.331 205 V HA -0.015 4.101 4.120 -0.007 0.000 0.242 205 V C -0.679 175.461 176.094 0.076 0.000 1.034 205 V CA 0.831 63.160 62.300 0.049 0.000 1.027 205 V CB -1.496 30.358 31.823 0.051 0.000 0.667 205 V HN 0.412 nan 8.190 nan 0.000 0.457 206 P HA -0.144 nan 4.420 nan 0.000 0.218 206 P C 1.706 179.110 177.300 0.173 0.000 1.149 206 P CA 1.361 64.538 63.100 0.129 0.000 0.817 206 P CB -0.099 31.640 31.700 0.065 0.000 0.785 207 R N 0.294 120.882 120.500 0.147 0.000 2.094 207 R HA -0.192 4.144 4.340 -0.007 0.000 0.239 207 R C 1.526 177.992 176.300 0.276 0.000 1.137 207 R CA 2.242 58.468 56.100 0.211 0.000 0.943 207 R CB -0.754 29.629 30.300 0.139 0.000 0.850 207 R HN 0.079 nan 8.270 nan 0.000 0.433 208 D N 0.425 120.922 120.400 0.161 0.000 2.091 208 D HA -0.143 4.493 4.640 -0.007 0.000 0.199 208 D C 1.829 178.214 176.300 0.141 0.000 0.980 208 D CA 0.801 54.873 54.000 0.119 0.000 0.831 208 D CB -0.428 40.395 40.800 0.040 0.000 0.987 208 D HN 0.165 nan 8.370 nan 0.000 0.460 209 L N 0.559 121.849 121.223 0.111 0.000 2.263 209 L HA -0.139 4.197 4.340 -0.007 0.000 0.216 209 L C 1.872 178.920 176.870 0.296 0.000 1.111 209 L CA 1.281 56.197 54.840 0.125 0.000 0.773 209 L CB -0.735 41.306 42.059 -0.031 0.000 0.906 209 L HN 0.025 nan 8.230 nan 0.000 0.439 210 F N -0.096 119.961 119.950 0.178 0.000 2.149 210 F HA -0.043 4.480 4.527 -0.007 0.000 0.294 210 F C 2.205 178.082 175.800 0.129 0.000 1.095 210 F CA 1.480 59.586 58.000 0.177 0.000 1.276 210 F CB -0.349 38.739 39.000 0.147 0.000 1.023 210 F HN 0.149 nan 8.300 nan 0.000 0.480 211 E N -0.850 119.132 120.200 -0.363 0.000 2.107 211 E HA -0.225 4.121 4.350 -0.007 0.000 0.191 211 E C 1.990 178.472 176.600 -0.198 0.000 0.982 211 E CA 1.308 57.413 56.400 -0.493 0.000 0.809 211 E CB -0.553 29.058 29.700 -0.147 0.000 0.756 211 E HN 0.603 nan 8.360 nan 0.000 0.459 212 Y N 1.518 121.745 120.300 -0.122 0.000 2.242 212 Y HA -0.183 4.363 4.550 -0.006 0.000 0.291 212 Y C 2.339 178.221 175.900 -0.030 0.000 1.137 212 Y CA 1.627 59.710 58.100 -0.028 0.000 1.181 212 Y CB -0.131 38.330 38.460 0.002 0.000 0.989 212 Y HN -0.102 nan 8.280 nan 0.000 0.527 213 T N 0.734 115.308 114.554 0.033 0.000 2.857 213 T HA -0.123 4.223 4.350 -0.007 0.000 0.266 213 T C 1.762 176.351 174.700 -0.185 0.000 1.048 213 T CA 1.110 63.193 62.100 -0.028 0.000 1.139 213 T CB -0.481 68.477 68.868 0.150 0.000 0.874 213 T HN 0.249 nan 8.240 nan 0.000 0.455 214 L N 1.699 122.750 121.223 -0.288 0.000 2.012 214 L HA -0.023 4.313 4.340 -0.007 0.000 0.210 214 L C 2.577 179.270 176.870 -0.295 0.000 1.073 214 L CA 2.014 56.656 54.840 -0.330 0.000 0.748 214 L CB -1.111 40.651 42.059 -0.495 0.000 0.891 214 L HN 0.223 nan 8.230 nan 0.000 0.431 215 A N -0.654 121.977 122.820 -0.315 0.000 1.845 215 A HA -0.262 4.054 4.320 -0.007 0.000 0.215 215 A C 2.206 179.594 177.584 -0.326 0.000 1.195 215 A CA 2.152 53.963 52.037 -0.376 0.000 0.616 215 A CB -0.999 17.736 19.000 -0.441 0.000 0.832 215 A HN 0.669 nan 8.150 nan 0.000 0.443 216 N N -0.763 117.774 118.700 -0.272 0.000 2.058 216 N HA -0.181 4.555 4.740 -0.007 0.000 0.191 216 N C 1.966 177.365 175.510 -0.186 0.000 1.037 216 N CA 1.463 54.392 53.050 -0.203 0.000 0.848 216 N CB -0.192 38.140 38.487 -0.259 0.000 1.021 216 N HN 0.591 nan 8.380 nan 0.000 0.422 217 Q N 0.025 119.705 119.800 -0.201 0.000 2.364 217 Q HA -0.017 4.319 4.340 -0.007 0.000 0.207 217 Q C 1.816 177.656 176.000 -0.265 0.000 0.970 217 Q CA 0.693 56.363 55.803 -0.222 0.000 0.888 217 Q CB 0.150 28.748 28.738 -0.234 0.000 0.951 217 Q HN 0.474 nan 8.270 nan 0.000 0.469 218 M N -0.301 119.151 119.600 -0.246 0.000 2.216 218 M HA -0.079 4.397 4.480 -0.007 0.000 0.264 218 M C 2.149 178.316 176.300 -0.220 0.000 1.080 218 M CA 0.756 55.914 55.300 -0.237 0.000 1.153 218 M CB -0.151 32.318 32.600 -0.219 0.000 1.356 218 M HN 0.269 nan 8.290 nan 0.000 0.432 219 L N -0.041 121.060 121.223 -0.204 0.000 2.043 219 L HA -0.233 4.103 4.340 -0.007 0.000 0.212 219 L C 2.256 179.038 176.870 -0.147 0.000 1.075 219 L CA 1.608 56.354 54.840 -0.157 0.000 0.752 219 L CB -0.418 41.579 42.059 -0.103 0.000 0.891 219 L HN 0.221 nan 8.230 nan 0.000 0.432 220 T N -0.791 113.658 114.554 -0.176 0.000 2.951 220 T HA -0.004 4.342 4.350 -0.007 0.000 0.268 220 T C 1.731 176.251 174.700 -0.301 0.000 1.073 220 T CA 0.987 62.976 62.100 -0.185 0.000 1.134 220 T CB -0.088 68.681 68.868 -0.166 0.000 0.884 220 T HN 0.576 nan 8.240 nan 0.000 0.479 221 A N 0.731 123.288 122.820 -0.438 0.000 1.930 221 A HA 0.134 4.450 4.320 -0.007 0.000 0.215 221 A C 2.252 179.688 177.584 -0.246 0.000 1.176 221 A CA 0.919 52.513 52.037 -0.738 0.000 0.632 221 A CB -0.427 18.131 19.000 -0.737 0.000 0.819 221 A HN 0.429 nan 8.150 nan 0.000 0.445 222 M N -0.528 118.987 119.600 -0.142 0.000 2.132 222 M HA -0.090 4.386 4.480 -0.007 0.000 0.263 222 M C 2.546 178.859 176.300 0.021 0.000 1.065 222 M CA 1.306 56.586 55.300 -0.033 0.000 1.122 222 M CB -0.368 32.191 32.600 -0.069 0.000 1.365 222 M HN 0.472 nan 8.290 nan 0.000 0.411 223 A N 0.082 122.887 122.820 -0.026 0.000 1.908 223 A HA -0.228 4.088 4.320 -0.007 0.000 0.218 223 A C 1.969 179.612 177.584 0.098 0.000 1.181 223 A CA 1.683 53.732 52.037 0.019 0.000 0.627 223 A CB -0.687 18.300 19.000 -0.022 0.000 0.818 223 A HN 0.562 nan 8.150 nan 0.000 0.445 224 Q N -1.057 118.790 119.800 0.078 0.000 2.083 224 Q HA -0.046 4.290 4.340 -0.007 0.000 0.198 224 Q C 2.224 178.324 176.000 0.166 0.000 0.969 224 Q CA 1.045 56.936 55.803 0.148 0.000 0.838 224 Q CB -0.391 28.488 28.738 0.235 0.000 0.900 224 Q HN 0.678 nan 8.270 nan 0.000 0.436 225 G N -0.181 108.734 108.800 0.191 0.000 2.432 225 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.219 225 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.219 225 G C 1.140 176.080 174.900 0.065 0.000 1.135 225 G CA 0.623 45.795 45.100 0.120 0.000 0.767 225 G HN 0.350 nan 8.290 nan 0.000 0.550 226 Y N 1.721 122.011 120.300 -0.016 0.000 2.153 226 Y HA 0.164 4.711 4.550 -0.006 0.000 0.289 226 Y C 2.871 178.750 175.900 -0.036 0.000 1.127 226 Y CA 1.406 59.489 58.100 -0.029 0.000 1.131 226 Y CB -0.309 38.140 38.460 -0.019 0.000 0.995 226 Y HN 0.208 nan 8.280 nan 0.000 0.505 227 A N 0.363 123.232 122.820 0.081 0.000 2.015 227 A HA -0.036 4.280 4.320 -0.007 0.000 0.219 227 A C 2.314 179.853 177.584 -0.074 0.000 1.163 227 A CA 1.504 53.535 52.037 -0.011 0.000 0.646 227 A CB -1.320 17.728 19.000 0.080 0.000 0.806 227 A HN 0.600 nan 8.150 nan 0.000 0.448 228 A N -0.134 122.641 122.820 -0.075 0.000 1.898 228 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 228 A C 2.024 179.463 177.584 -0.242 0.000 1.181 228 A CA 1.691 53.642 52.037 -0.142 0.000 0.620 228 A CB -0.496 18.383 19.000 -0.201 0.000 0.819 228 A HN 0.661 nan 8.150 nan 0.000 0.442 229 E N -0.257 119.780 120.200 -0.273 0.000 2.051 229 E HA -0.173 4.173 4.350 -0.007 0.000 0.192 229 E C 1.832 178.271 176.600 -0.269 0.000 0.991 229 E CA 1.334 57.555 56.400 -0.298 0.000 0.799 229 E CB -0.156 29.381 29.700 -0.272 0.000 0.748 229 E HN 0.469 nan 8.360 nan 0.000 0.449 230 I N 0.998 121.367 120.570 -0.335 0.000 2.286 230 I HA -0.202 3.964 4.170 -0.007 0.000 0.248 230 I C 2.444 178.464 176.117 -0.160 0.000 1.115 230 I CA 1.017 62.142 61.300 -0.292 0.000 1.392 230 I CB -1.028 36.736 38.000 -0.393 0.000 1.065 230 I HN 0.132 nan 8.210 nan 0.000 0.418 231 S N 0.608 116.233 115.700 -0.125 0.000 2.383 231 S HA -0.048 4.418 4.470 -0.007 0.000 0.227 231 S C 2.142 176.712 174.600 -0.050 0.000 1.026 231 S CA 1.223 59.385 58.200 -0.063 0.000 0.981 231 S CB -0.058 63.125 63.200 -0.028 0.000 0.818 231 S HN 0.541 nan 8.310 nan 0.000 0.472 232 A N 1.181 123.954 122.820 -0.078 0.000 2.014 232 A HA 0.007 4.323 4.320 -0.007 0.000 0.218 232 A C 1.969 179.519 177.584 -0.057 0.000 1.163 232 A CA 1.227 53.231 52.037 -0.054 0.000 0.652 232 A CB -0.349 18.586 19.000 -0.107 0.000 0.808 232 A HN 0.450 nan 8.150 nan 0.000 0.449 233 R N 0.411 120.862 120.500 -0.083 0.000 2.055 233 R HA -0.146 4.190 4.340 -0.007 0.000 0.228 233 R C 2.440 178.715 176.300 -0.042 0.000 1.143 233 R CA 1.633 57.695 56.100 -0.064 0.000 0.945 233 R CB -0.378 29.872 30.300 -0.083 0.000 0.841 233 R HN 0.551 nan 8.270 nan 0.000 0.429 234 R N -0.051 120.422 120.500 -0.045 0.000 2.211 234 R HA -0.168 4.168 4.340 -0.007 0.000 0.240 234 R C 1.629 177.919 176.300 -0.017 0.000 1.144 234 R CA 2.196 58.279 56.100 -0.028 0.000 0.992 234 R CB -0.593 29.689 30.300 -0.029 0.000 0.869 234 R HN 0.334 nan 8.270 nan 0.000 0.462 235 N N 0.089 118.780 118.700 -0.015 0.000 2.305 235 N HA 0.007 4.743 4.740 -0.007 0.000 0.179 235 N C 1.757 177.266 175.510 -0.002 0.000 1.019 235 N CA 1.170 54.218 53.050 -0.004 0.000 0.869 235 N CB -0.040 38.451 38.487 0.006 0.000 1.000 235 N HN 0.320 nan 8.380 nan 0.000 0.431 236 A N 0.493 123.311 122.820 -0.004 0.000 1.930 236 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 236 A C 2.040 179.622 177.584 -0.002 0.000 1.175 236 A CA 1.060 53.096 52.037 -0.001 0.000 0.627 236 A CB -0.424 18.575 19.000 -0.002 0.000 0.815 236 A HN 0.313 nan 8.150 nan 0.000 0.443 237 M N -0.370 119.226 119.600 -0.007 0.000 2.254 237 M HA -0.081 4.395 4.480 -0.007 0.000 0.265 237 M C 1.720 178.018 176.300 -0.004 0.000 1.066 237 M CA 1.661 56.958 55.300 -0.005 0.000 1.123 237 M CB -1.348 31.247 32.600 -0.009 0.000 1.388 237 M HN 0.542 nan 8.290 nan 0.000 0.425 238 D N 0.844 121.241 120.400 -0.005 0.000 2.097 238 D HA -0.178 4.458 4.640 -0.007 0.000 0.195 238 D C 1.585 177.883 176.300 -0.002 0.000 0.989 238 D CA 1.576 55.574 54.000 -0.003 0.000 0.827 238 D CB -0.125 40.673 40.800 -0.003 0.000 0.966 238 D HN 0.222 nan 8.370 nan 0.000 0.456 239 N N -0.681 118.019 118.700 -0.001 0.000 2.223 239 N HA -0.044 4.692 4.740 -0.007 0.000 0.185 239 N C 1.408 176.917 175.510 -0.001 0.000 1.016 239 N CA 1.301 54.351 53.050 -0.001 0.000 0.863 239 N CB -0.229 38.258 38.487 0.000 0.000 0.983 239 N HN 0.305 nan 8.380 nan 0.000 0.429 240 A N -0.368 122.452 122.820 0.000 0.000 1.843 240 A HA -0.000 4.316 4.320 -0.007 0.000 0.213 240 A C 2.295 179.880 177.584 0.001 0.000 1.202 240 A CA 1.442 53.480 52.037 0.002 0.000 0.607 240 A CB -0.845 18.157 19.000 0.003 0.000 0.847 240 A HN 0.223 nan 8.150 nan 0.000 0.445 241 S N -0.130 115.571 115.700 0.001 0.000 2.387 241 S HA -0.229 4.237 4.470 -0.007 0.000 0.230 241 S C 1.982 176.581 174.600 -0.001 0.000 1.035 241 S CA 1.872 60.072 58.200 0.000 0.000 1.014 241 S CB -0.295 62.904 63.200 -0.001 0.000 0.836 241 S HN 0.634 nan 8.310 nan 0.000 0.466 242 K N 1.392 121.791 120.400 -0.002 0.000 1.985 242 K HA -0.121 4.195 4.320 -0.007 0.000 0.210 242 K C 1.883 178.480 176.600 -0.006 0.000 1.047 242 K CA 1.514 57.798 56.287 -0.004 0.000 0.932 242 K CB -0.202 32.295 32.500 -0.005 0.000 0.716 242 K HN 0.121 nan 8.250 nan 0.000 0.439 243 N N 0.464 119.160 118.700 -0.005 0.000 2.205 243 N HA -0.140 4.596 4.740 -0.007 0.000 0.186 243 N C 1.456 176.961 175.510 -0.007 0.000 1.015 243 N CA 1.231 54.276 53.050 -0.008 0.000 0.862 243 N CB -0.282 38.202 38.487 -0.005 0.000 0.986 243 N HN 0.357 nan 8.380 nan 0.000 0.429 244 A N 0.440 123.261 122.820 0.000 0.000 1.832 244 A HA 0.043 4.359 4.320 -0.007 0.000 0.214 244 A C 2.389 179.976 177.584 0.005 0.000 1.200 244 A CA 1.831 53.873 52.037 0.008 0.000 0.610 244 A CB -1.388 17.619 19.000 0.012 0.000 0.842 244 A HN 0.310 nan 8.150 nan 0.000 0.444 245 G N 0.283 109.085 108.800 0.002 0.000 2.606 245 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.221 245 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.221 245 G C 1.149 176.044 174.900 -0.009 0.000 1.152 245 G CA 1.509 46.608 45.100 -0.001 0.000 0.765 245 G HN 0.522 nan 8.290 nan 0.000 0.595 246 D N 0.287 120.676 120.400 -0.018 0.000 2.116 246 D HA -0.121 4.515 4.640 -0.007 0.000 0.193 246 D C 2.594 178.858 176.300 -0.060 0.000 0.998 246 D CA 1.101 55.081 54.000 -0.034 0.000 0.836 246 D CB -0.295 40.484 40.800 -0.036 0.000 0.951 246 D HN 0.340 nan 8.370 nan 0.000 0.449 247 M N 0.142 119.705 119.600 -0.062 0.000 2.132 247 M HA -0.100 4.376 4.480 -0.007 0.000 0.263 247 M C 2.470 178.736 176.300 -0.056 0.000 1.065 247 M CA 0.872 56.101 55.300 -0.119 0.000 1.122 247 M CB -0.219 32.341 32.600 -0.067 0.000 1.365 247 M HN -0.019 nan 8.290 nan 0.000 0.411 248 I N 0.696 121.282 120.570 0.027 0.000 2.194 248 I HA -0.376 3.790 4.170 -0.007 0.000 0.246 248 I C 2.013 178.157 176.117 0.044 0.000 1.093 248 I CA 1.241 62.580 61.300 0.065 0.000 1.355 248 I CB -0.689 37.333 38.000 0.036 0.000 1.046 248 I HN 0.351 nan 8.210 nan 0.000 0.413 249 N N 0.847 119.550 118.700 0.005 0.000 2.104 249 N HA -0.152 4.584 4.740 -0.007 0.000 0.190 249 N C 1.884 177.389 175.510 -0.008 0.000 1.024 249 N CA 1.315 54.365 53.050 -0.000 0.000 0.853 249 N CB -0.312 38.167 38.487 -0.014 0.000 1.008 249 N HN 0.350 nan 8.380 nan 0.000 0.424 250 R N -0.848 119.608 120.500 -0.073 0.000 2.148 250 R HA -0.030 4.306 4.340 -0.007 0.000 0.223 250 R C 1.190 177.440 176.300 -0.083 0.000 1.088 250 R CA 0.752 56.772 56.100 -0.132 0.000 0.985 250 R CB -0.091 30.051 30.300 -0.262 0.000 0.880 250 R HN 0.311 nan 8.270 nan 0.000 0.451 251 Y N -0.161 120.157 120.300 0.030 0.000 2.476 251 Y HA 0.123 4.669 4.550 -0.007 0.000 0.283 251 Y C 2.356 178.302 175.900 0.077 0.000 1.109 251 Y CA 0.052 58.181 58.100 0.048 0.000 1.246 251 Y CB 0.090 38.571 38.460 0.034 0.000 1.068 251 Y HN -0.084 nan 8.280 nan 0.000 0.552 252 S N 0.222 116.041 115.700 0.198 0.000 2.382 252 S HA -0.143 4.323 4.470 -0.007 0.000 0.228 252 S C 2.086 176.793 174.600 0.179 0.000 1.027 252 S CA 1.284 59.574 58.200 0.149 0.000 0.991 252 S CB -0.376 62.867 63.200 0.071 0.000 0.823 252 S HN 0.360 nan 8.310 nan 0.000 0.469 253 I N 1.148 121.797 120.570 0.132 0.000 2.202 253 I HA -0.149 4.017 4.170 -0.007 0.000 0.242 253 I C 2.317 178.510 176.117 0.126 0.000 1.091 253 I CA 1.059 62.421 61.300 0.104 0.000 1.368 253 I CB -0.309 37.724 38.000 0.056 0.000 1.058 253 I HN 0.247 nan 8.210 nan 0.000 0.410 254 L N -0.245 121.079 121.223 0.168 0.000 2.083 254 L HA -0.277 4.059 4.340 -0.007 0.000 0.209 254 L C 2.731 179.689 176.870 0.146 0.000 1.083 254 L CA 1.583 56.521 54.840 0.164 0.000 0.752 254 L CB -0.388 41.825 42.059 0.256 0.000 0.899 254 L HN 0.247 nan 8.230 nan 0.000 0.433 255 Y N 1.214 121.560 120.300 0.078 0.000 2.053 255 Y HA -0.370 4.176 4.550 -0.007 0.000 0.277 255 Y C 2.553 178.470 175.900 0.028 0.000 1.159 255 Y CA 2.275 60.398 58.100 0.039 0.000 1.125 255 Y CB -0.436 38.045 38.460 0.036 0.000 0.969 255 Y HN 0.268 nan 8.280 nan 0.000 0.492 256 N N 0.415 119.201 118.700 0.143 0.000 2.061 256 N HA -0.213 4.523 4.740 -0.007 0.000 0.193 256 N C 1.929 177.416 175.510 -0.038 0.000 1.030 256 N CA 1.860 54.937 53.050 0.044 0.000 0.856 256 N CB -0.423 38.127 38.487 0.106 0.000 1.023 256 N HN 0.446 nan 8.380 nan 0.000 0.424 257 R N 0.037 120.530 120.500 -0.011 0.000 2.097 257 R HA -0.093 4.242 4.340 -0.007 0.000 0.236 257 R C 2.175 178.434 176.300 -0.068 0.000 1.135 257 R CA 1.977 58.062 56.100 -0.024 0.000 0.934 257 R CB -1.027 29.274 30.300 0.001 0.000 0.846 257 R HN 0.289 nan 8.270 nan 0.000 0.431 258 T N 0.959 115.454 114.554 -0.097 0.000 2.699 258 T HA -0.215 4.131 4.350 -0.007 0.000 0.268 258 T C 1.806 176.392 174.700 -0.189 0.000 1.036 258 T CA 1.569 63.589 62.100 -0.133 0.000 1.147 258 T CB -0.272 68.508 68.868 -0.146 0.000 0.862 258 T HN 0.340 nan 8.240 nan 0.000 0.446 259 R N 0.961 121.284 120.500 -0.294 0.000 2.073 259 R HA -0.114 4.221 4.340 -0.007 0.000 0.234 259 R C 2.468 178.686 176.300 -0.136 0.000 1.134 259 R CA 1.513 57.446 56.100 -0.278 0.000 0.952 259 R CB -0.246 29.837 30.300 -0.361 0.000 0.850 259 R HN 0.494 nan 8.270 nan 0.000 0.433 260 Q N -0.112 119.629 119.800 -0.099 0.000 2.030 260 Q HA -0.159 4.177 4.340 -0.007 0.000 0.204 260 Q C 2.209 178.179 176.000 -0.050 0.000 0.986 260 Q CA 1.882 57.651 55.803 -0.056 0.000 0.843 260 Q CB -0.218 28.498 28.738 -0.037 0.000 0.904 260 Q HN 0.481 nan 8.270 nan 0.000 0.420 261 A N 0.296 123.083 122.820 -0.055 0.000 1.948 261 A HA -0.181 4.135 4.320 -0.007 0.000 0.220 261 A C 2.323 179.880 177.584 -0.045 0.000 1.177 261 A CA 1.580 53.590 52.037 -0.044 0.000 0.636 261 A CB -0.804 18.171 19.000 -0.043 0.000 0.815 261 A HN 0.241 nan 8.150 nan 0.000 0.449 262 V N 0.058 119.935 119.914 -0.062 0.000 2.295 262 V HA -0.265 3.851 4.120 -0.007 0.000 0.246 262 V C 2.429 178.499 176.094 -0.040 0.000 1.049 262 V CA 2.081 64.349 62.300 -0.055 0.000 1.024 262 V CB -0.601 31.178 31.823 -0.073 0.000 0.648 262 V HN 0.596 nan 8.190 nan 0.000 0.447 263 I N -0.180 120.366 120.570 -0.041 0.000 2.179 263 I HA -0.243 3.923 4.170 -0.007 0.000 0.242 263 I C 2.533 178.637 176.117 -0.021 0.000 1.088 263 I CA 1.932 63.215 61.300 -0.028 0.000 1.357 263 I CB -0.823 37.162 38.000 -0.025 0.000 1.051 263 I HN 0.327 nan 8.210 nan 0.000 0.409 264 T N 0.912 115.453 114.554 -0.022 0.000 2.622 264 T HA -0.171 4.175 4.350 -0.007 0.000 0.266 264 T C 1.721 176.412 174.700 -0.016 0.000 1.047 264 T CA 1.771 63.861 62.100 -0.017 0.000 1.159 264 T CB -0.431 68.427 68.868 -0.017 0.000 0.863 264 T HN 0.285 nan 8.240 nan 0.000 0.422 265 N N 0.909 119.597 118.700 -0.019 0.000 2.166 265 N HA -0.095 4.641 4.740 -0.007 0.000 0.186 265 N C 1.866 177.367 175.510 -0.014 0.000 1.019 265 N CA 1.074 54.114 53.050 -0.016 0.000 0.856 265 N CB -0.423 38.053 38.487 -0.019 0.000 0.993 265 N HN 0.635 nan 8.380 nan 0.000 0.426 266 E N 0.181 120.372 120.200 -0.016 0.000 2.110 266 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 266 E C 1.721 178.315 176.600 -0.010 0.000 0.988 266 E CA 0.641 57.033 56.400 -0.013 0.000 0.804 266 E CB -0.036 29.655 29.700 -0.014 0.000 0.745 266 E HN 0.064 nan 8.360 nan 0.000 0.458 267 L N 0.481 121.698 121.223 -0.011 0.000 2.093 267 L HA -0.110 4.226 4.340 -0.007 0.000 0.208 267 L C 2.306 179.172 176.870 -0.007 0.000 1.085 267 L CA 1.170 56.005 54.840 -0.008 0.000 0.755 267 L CB -0.547 41.507 42.059 -0.008 0.000 0.904 267 L HN 0.086 nan 8.230 nan 0.000 0.435 268 V N -0.255 119.654 119.914 -0.008 0.000 2.407 268 V HA -0.284 3.832 4.120 -0.007 0.000 0.248 268 V C 2.223 178.313 176.094 -0.006 0.000 1.055 268 V CA 1.813 64.109 62.300 -0.007 0.000 1.049 268 V CB -0.691 31.127 31.823 -0.007 0.000 0.662 268 V HN 0.398 nan 8.190 nan 0.000 0.455 269 D N 0.094 120.490 120.400 -0.007 0.000 2.117 269 D HA -0.116 4.520 4.640 -0.007 0.000 0.197 269 D C 2.026 178.323 176.300 -0.005 0.000 0.987 269 D CA 1.304 55.301 54.000 -0.006 0.000 0.829 269 D CB -0.264 40.532 40.800 -0.006 0.000 0.961 269 D HN 0.404 nan 8.370 nan 0.000 0.460 270 I N 0.604 121.171 120.570 -0.005 0.000 2.208 270 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 270 I C 2.065 178.179 176.117 -0.004 0.000 1.097 270 I CA 0.523 61.820 61.300 -0.004 0.000 1.363 270 I CB -0.106 37.892 38.000 -0.004 0.000 1.051 270 I HN 0.002 nan 8.210 nan 0.000 0.413 271 I N 0.584 121.151 120.570 -0.004 0.000 2.179 271 I HA -0.249 3.917 4.170 -0.007 0.000 0.242 271 I C 2.638 178.753 176.117 -0.003 0.000 1.088 271 I CA 1.811 63.109 61.300 -0.004 0.000 1.357 271 I CB -1.724 36.274 38.000 -0.004 0.000 1.051 271 I HN 0.245 nan 8.210 nan 0.000 0.409 272 T N 0.799 115.351 114.554 -0.004 0.000 2.652 272 T HA -0.136 4.210 4.350 -0.007 0.000 0.267 272 T C 1.993 176.691 174.700 -0.003 0.000 1.039 272 T CA 1.610 63.708 62.100 -0.003 0.000 1.153 272 T CB -0.953 67.913 68.868 -0.004 0.000 0.863 272 T HN 0.511 nan 8.240 nan 0.000 0.428 273 G N 1.210 110.008 108.800 -0.003 0.000 2.503 273 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.221 273 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.221 273 G C 1.758 176.657 174.900 -0.002 0.000 1.131 273 G CA 1.083 46.181 45.100 -0.003 0.000 0.756 273 G HN 0.624 nan 8.290 nan 0.000 0.572 274 A N 0.224 123.042 122.820 -0.002 0.000 2.016 274 A HA 0.191 4.507 4.320 -0.007 0.000 0.217 274 A C 2.635 180.218 177.584 -0.002 0.000 1.162 274 A CA 1.879 53.915 52.037 -0.002 0.000 0.662 274 A CB -0.269 18.730 19.000 -0.002 0.000 0.812 274 A HN 0.291 nan 8.150 nan 0.000 0.450 275 S N 0.338 116.036 115.700 -0.002 0.000 2.428 275 S HA 0.010 4.476 4.470 -0.007 0.000 0.230 275 S C 1.241 175.840 174.600 -0.002 0.000 1.014 275 S CA 0.650 58.849 58.200 -0.002 0.000 0.957 275 S CB -0.141 63.058 63.200 -0.002 0.000 0.784 275 S HN 0.586 nan 8.310 nan 0.000 0.499 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517