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 2be5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N -0.823 120.405 121.223 0.008 0.000 2.588 2 L HA 0.314 4.654 4.340 0.000 0.000 0.194 2 L C 1.152 178.028 176.870 0.010 0.000 1.070 2 L CA 0.187 55.032 54.840 0.008 0.000 0.852 2 L CB -0.002 42.061 42.059 0.007 0.000 1.199 2 L HN 0.873 nan 8.230 nan 0.000 0.486 3 D N -0.371 120.035 120.400 0.010 0.000 2.296 3 D HA -0.076 4.564 4.640 0.000 0.000 0.248 3 D C 2.013 178.322 176.300 0.015 0.000 1.162 3 D CA 1.282 55.289 54.000 0.012 0.000 0.956 3 D CB 0.364 41.170 40.800 0.011 0.000 1.011 3 D HN -0.075 nan 8.370 nan 0.000 0.404 4 S N -0.835 114.874 115.700 0.015 0.000 2.395 4 S HA -0.051 4.420 4.470 0.000 0.000 0.225 4 S C 1.675 176.287 174.600 0.020 0.000 1.027 4 S CA 0.957 59.168 58.200 0.019 0.000 0.965 4 S CB 0.100 63.312 63.200 0.020 0.000 0.812 4 S HN 0.011 nan 8.310 nan 0.000 0.482 5 K N 1.138 121.548 120.400 0.016 0.000 2.186 5 K HA 0.241 4.561 4.320 0.000 0.000 0.202 5 K C 1.778 178.388 176.600 0.017 0.000 1.052 5 K CA 0.357 56.653 56.287 0.015 0.000 0.965 5 K CB -0.538 31.968 32.500 0.010 0.000 0.746 5 K HN 0.280 nan 8.250 nan 0.000 0.457 6 L N 1.190 122.422 121.223 0.016 0.000 2.093 6 L HA -0.032 4.308 4.340 0.000 0.000 0.208 6 L C 0.703 177.586 176.870 0.021 0.000 1.085 6 L CA 1.509 56.359 54.840 0.017 0.000 0.755 6 L CB -0.214 41.853 42.059 0.014 0.000 0.904 6 L HN -0.073 nan 8.230 nan 0.000 0.435 7 K N 1.097 121.510 120.400 0.022 0.000 2.054 7 K HA 0.340 4.660 4.320 0.000 0.000 0.242 7 K C -0.796 175.823 176.600 0.032 0.000 1.157 7 K CA 0.306 56.609 56.287 0.026 0.000 1.079 7 K CB -0.443 32.072 32.500 0.026 0.000 1.331 7 K HN 0.398 nan 8.250 nan 0.000 0.317 8 A N 4.292 127.133 122.820 0.035 0.000 2.454 8 A HA 0.504 4.824 4.320 0.000 0.000 0.302 8 A C -2.657 174.960 177.584 0.054 0.000 1.079 8 A CA -1.731 50.331 52.037 0.041 0.000 0.731 8 A CB 1.042 20.064 19.000 0.036 0.000 1.299 8 A HN 0.418 nan 8.150 nan 0.000 0.413 9 P HA 0.070 nan 4.420 nan 0.000 0.251 9 P C -0.435 176.931 177.300 0.110 0.000 1.154 9 P CA 0.517 63.669 63.100 0.086 0.000 0.805 9 P CB 0.094 31.856 31.700 0.104 0.000 0.759 10 V N 6.576 126.538 119.914 0.081 0.000 2.364 10 V HA 0.003 4.123 4.120 0.000 0.000 0.252 10 V C 0.542 176.696 176.094 0.101 0.000 1.075 10 V CA -0.022 62.329 62.300 0.085 0.000 1.033 10 V CB -1.194 30.655 31.823 0.043 0.000 1.116 10 V HN 0.402 nan 8.190 nan 0.000 0.488 11 F N 5.685 125.653 119.950 0.029 0.000 2.462 11 F HA 0.353 4.880 4.527 0.000 0.000 0.360 11 F C 0.912 176.729 175.800 0.029 0.000 1.134 11 F CA 0.017 58.044 58.000 0.044 0.000 1.148 11 F CB 0.651 39.681 39.000 0.050 0.000 1.147 11 F HN 0.526 nan 8.300 nan 0.000 0.550 12 T N 4.417 118.884 114.554 -0.146 0.000 2.823 12 T HA 0.766 5.116 4.350 0.000 0.000 0.279 12 T C -0.943 173.652 174.700 -0.174 0.000 0.998 12 T CA -0.663 61.396 62.100 -0.069 0.000 0.994 12 T CB 1.410 70.229 68.868 -0.081 0.000 0.960 12 T HN 0.281 nan 8.240 nan 0.000 0.448 13 V N 3.534 123.390 119.914 -0.097 0.000 2.823 13 V HA 0.724 4.844 4.120 0.000 0.000 0.312 13 V C -0.353 175.577 176.094 -0.274 0.000 1.072 13 V CA -1.261 60.891 62.300 -0.248 0.000 0.937 13 V CB 1.995 33.729 31.823 -0.147 0.000 1.013 13 V HN 0.972 nan 8.190 nan 0.000 0.430 14 R N 1.214 121.464 120.500 -0.416 0.000 2.539 14 R HA 0.650 4.990 4.340 0.000 0.000 0.295 14 R C -0.908 175.119 176.300 -0.455 0.000 1.138 14 R CA -0.296 55.589 56.100 -0.359 0.000 0.936 14 R CB 1.989 32.089 30.300 -0.333 0.000 1.182 14 R HN 0.799 nan 8.270 nan 0.000 0.459 15 T N 1.195 115.546 114.554 -0.339 0.000 2.928 15 T HA 0.215 4.565 4.350 0.000 0.000 0.296 15 T C -1.373 173.216 174.700 -0.185 0.000 1.000 15 T CA -0.623 61.292 62.100 -0.308 0.000 0.989 15 T CB 1.595 70.303 68.868 -0.266 0.000 1.005 15 T HN 0.342 nan 8.240 nan 0.000 0.442 16 Q N 3.245 122.952 119.800 -0.154 0.000 2.333 16 Q HA 0.571 4.911 4.340 0.000 0.000 0.268 16 Q C 0.568 176.563 176.000 -0.007 0.000 1.007 16 Q CA 0.736 56.499 55.803 -0.067 0.000 0.810 16 Q CB 1.010 29.721 28.738 -0.046 0.000 1.264 16 Q HN 1.342 nan 8.270 nan 0.000 0.452 17 G N 4.221 113.021 108.800 0.001 0.000 2.645 17 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 17 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 17 G C 0.110 175.028 174.900 0.029 0.000 1.322 17 G CA 0.128 45.244 45.100 0.026 0.000 0.898 17 G HN 0.742 nan 8.290 nan 0.000 0.573 18 R N 0.416 120.945 120.500 0.048 0.000 2.397 18 R HA 0.216 4.556 4.340 0.000 0.000 0.241 18 R C 1.822 178.173 176.300 0.084 0.000 0.914 18 R CA 0.919 57.051 56.100 0.055 0.000 1.071 18 R CB 0.541 30.868 30.300 0.044 0.000 1.116 18 R HN 0.730 nan 8.270 nan 0.000 0.524 19 E N 0.584 120.849 120.200 0.108 0.000 2.065 19 E HA -0.003 4.347 4.350 0.000 0.000 0.191 19 E C 0.185 176.890 176.600 0.176 0.000 0.960 19 E CA 0.453 56.948 56.400 0.158 0.000 0.824 19 E CB 0.156 29.967 29.700 0.186 0.000 0.793 19 E HN 0.193 nan 8.360 nan 0.000 0.459 20 Y N 0.272 120.544 120.300 -0.047 0.000 2.387 20 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 20 Y C -0.433 175.318 175.900 -0.249 0.000 1.133 20 Y CA -0.807 57.130 58.100 -0.271 0.000 1.152 20 Y CB 1.829 40.154 38.460 -0.225 0.000 1.215 20 Y HN 0.038 nan 8.280 nan 0.000 0.466 21 G N 5.049 113.826 108.800 -0.037 0.000 2.413 21 G HA2 0.195 4.155 3.960 0.000 0.000 0.285 21 G HA3 0.195 4.155 3.960 0.000 0.000 0.285 21 G C -1.968 172.705 174.900 -0.379 0.000 1.337 21 G CA -0.663 44.230 45.100 -0.344 0.000 1.324 21 G HN 0.653 nan 8.290 nan 0.000 0.611 22 E N 0.704 120.508 120.200 -0.660 0.000 2.313 22 E HA 0.624 4.974 4.350 0.000 0.000 0.272 22 E C -1.025 175.302 176.600 -0.455 0.000 1.038 22 E CA -0.431 55.755 56.400 -0.356 0.000 0.863 22 E CB 1.505 30.975 29.700 -0.384 0.000 1.060 22 E HN 0.371 nan 8.360 nan 0.000 0.402 23 F N 1.611 121.454 119.950 -0.179 0.000 2.745 23 F HA 0.273 4.800 4.527 0.000 0.000 0.343 23 F C -0.573 175.031 175.800 -0.327 0.000 1.196 23 F CA -0.961 56.870 58.000 -0.282 0.000 1.021 23 F CB 1.185 40.044 39.000 -0.235 0.000 1.297 23 F HN 0.115 nan 8.300 nan 0.000 0.486 24 V N 4.639 124.418 119.914 -0.227 0.000 2.617 24 V HA 0.556 4.676 4.120 0.000 0.000 0.298 24 V C -0.489 175.432 176.094 -0.289 0.000 1.048 24 V CA -0.806 61.384 62.300 -0.183 0.000 0.964 24 V CB 2.167 33.916 31.823 -0.122 0.000 1.004 24 V HN 0.665 nan 8.190 nan 0.000 0.466 25 L N 4.523 125.654 121.223 -0.153 0.000 2.596 25 L HA 0.658 4.998 4.340 0.000 0.000 0.265 25 L C -1.078 175.787 176.870 -0.007 0.000 0.962 25 L CA 0.018 54.797 54.840 -0.101 0.000 0.891 25 L CB 1.352 43.359 42.059 -0.086 0.000 1.248 25 L HN 0.877 nan 8.230 nan 0.000 0.410 26 E N 5.484 125.690 120.200 0.010 0.000 2.423 26 E HA 0.594 4.944 4.350 0.000 0.000 0.280 26 E C -3.146 173.477 176.600 0.037 0.000 1.030 26 E CA -1.793 54.626 56.400 0.032 0.000 0.812 26 E CB 2.742 32.454 29.700 0.021 0.000 1.313 26 E HN 0.268 nan 8.360 nan 0.000 0.456 27 P HA 0.489 nan 4.420 nan 0.000 0.278 27 P C -0.769 176.578 177.300 0.078 0.000 1.258 27 P CA -0.565 62.568 63.100 0.053 0.000 0.811 27 P CB 0.826 32.553 31.700 0.046 0.000 1.063 28 L N 0.722 122.005 121.223 0.101 0.000 2.393 28 L HA 0.324 4.664 4.340 0.000 0.000 0.260 28 L C 0.895 177.875 176.870 0.182 0.000 1.002 28 L CA -0.983 53.957 54.840 0.167 0.000 0.818 28 L CB 2.181 44.361 42.059 0.202 0.000 1.369 28 L HN 0.331 nan 8.230 nan 0.000 0.412 29 E N 1.028 121.406 120.200 0.296 0.000 4.512 29 E HA -0.021 4.330 4.350 0.000 0.000 0.573 29 E C -0.158 176.427 176.600 -0.024 0.000 1.311 29 E CA 0.228 56.726 56.400 0.164 0.000 3.861 29 E CB 0.201 30.056 29.700 0.258 0.000 1.710 29 E HN 0.294 nan 8.360 nan 0.000 0.368 30 R N -0.975 119.383 120.500 -0.236 0.000 2.265 30 R HA 0.362 4.702 4.340 0.000 0.000 0.319 30 R C 0.093 176.113 176.300 -0.466 0.000 1.006 30 R CA 0.755 56.693 56.100 -0.270 0.000 0.880 30 R CB 0.767 30.940 30.300 -0.211 0.000 1.077 30 R HN 0.605 nan 8.270 nan 0.000 0.454 31 G N 3.482 112.136 108.800 -0.243 0.000 2.323 31 G HA2 -0.297 3.663 3.960 0.000 0.000 0.292 31 G HA3 -0.297 3.663 3.960 0.000 0.000 0.292 31 G C 0.197 175.003 174.900 -0.156 0.000 1.040 31 G CA 0.624 45.615 45.100 -0.181 0.000 0.942 31 G HN 0.693 nan 8.290 nan 0.000 0.506 32 F N -0.696 119.284 119.950 0.049 0.000 2.602 32 F HA 0.208 4.735 4.527 0.000 0.000 0.284 32 F C 2.678 178.530 175.800 0.088 0.000 1.111 32 F CA 0.303 58.339 58.000 0.060 0.000 1.405 32 F CB 0.137 39.166 39.000 0.047 0.000 1.121 32 F HN 0.309 nan 8.300 nan 0.000 0.603 33 G N 0.287 109.255 108.800 0.279 0.000 2.469 33 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 33 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 33 G C 1.675 176.773 174.900 0.331 0.000 1.150 33 G CA 1.306 46.551 45.100 0.242 0.000 0.763 33 G HN 0.215 nan 8.290 nan 0.000 0.561 34 V N 0.749 120.836 119.914 0.289 0.000 2.379 34 V HA -0.132 3.988 4.120 0.000 0.000 0.245 34 V C 3.152 179.447 176.094 0.334 0.000 1.044 34 V CA 2.292 64.818 62.300 0.377 0.000 1.036 34 V CB -0.599 31.339 31.823 0.192 0.000 0.664 34 V HN 0.416 nan 8.190 nan 0.000 0.453 35 T N 0.212 114.935 114.554 0.282 0.000 2.881 35 T HA -0.097 4.253 4.350 0.000 0.000 0.270 35 T C 1.711 176.510 174.700 0.166 0.000 1.068 35 T CA 1.376 63.627 62.100 0.251 0.000 1.131 35 T CB -0.104 69.014 68.868 0.416 0.000 0.871 35 T HN 0.294 nan 8.240 nan 0.000 0.479 36 L N -0.045 121.275 121.223 0.162 0.000 2.262 36 L HA 0.245 4.585 4.340 0.000 0.000 0.197 36 L C 3.091 179.943 176.870 -0.029 0.000 1.073 36 L CA 0.893 55.771 54.840 0.064 0.000 0.800 36 L CB -1.113 40.987 42.059 0.067 0.000 0.987 36 L HN 0.290 nan 8.230 nan 0.000 0.470 37 G N 0.252 109.045 108.800 -0.011 0.000 2.469 37 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 37 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 37 G C 1.303 175.588 174.900 -1.025 0.000 1.150 37 G CA 1.209 46.019 45.100 -0.483 0.000 0.763 37 G HN 0.402 nan 8.290 nan 0.000 0.561 38 N N 0.915 119.202 118.700 -0.688 0.000 2.043 38 N HA -0.089 4.651 4.740 0.000 0.000 0.193 38 N C -0.263 175.109 175.510 -0.229 0.000 1.037 38 N CA 1.375 54.179 53.050 -0.410 0.000 0.851 38 N CB -0.301 38.208 38.487 0.038 0.000 1.027 38 N HN 0.179 nan 8.380 nan 0.000 0.422 39 P HA -0.117 nan 4.420 nan 0.000 0.215 39 P C 1.590 178.839 177.300 -0.084 0.000 1.157 39 P CA 0.965 64.031 63.100 -0.056 0.000 0.868 39 P CB -0.073 31.623 31.700 -0.007 0.000 0.788 40 L N -0.785 120.361 121.223 -0.128 0.000 2.043 40 L HA -0.238 4.102 4.340 0.000 0.000 0.212 40 L C 2.779 179.568 176.870 -0.135 0.000 1.075 40 L CA 1.871 56.636 54.840 -0.126 0.000 0.752 40 L CB -0.859 41.108 42.059 -0.155 0.000 0.891 40 L HN 0.029 nan 8.230 nan 0.000 0.432 41 R N 0.747 121.117 120.500 -0.217 0.000 2.080 41 R HA -0.192 4.148 4.340 0.000 0.000 0.236 41 R C 2.447 178.706 176.300 -0.069 0.000 1.137 41 R CA 1.637 57.640 56.100 -0.162 0.000 0.943 41 R CB -0.191 29.955 30.300 -0.256 0.000 0.846 41 R HN 0.265 nan 8.270 nan 0.000 0.431 42 R N 0.040 120.502 120.500 -0.063 0.000 2.117 42 R HA -0.136 4.204 4.340 0.000 0.000 0.243 42 R C 2.291 178.593 176.300 0.004 0.000 1.143 42 R CA 1.584 57.675 56.100 -0.015 0.000 0.968 42 R CB -0.277 30.020 30.300 -0.005 0.000 0.863 42 R HN 0.316 nan 8.270 nan 0.000 0.444 43 I N 0.628 121.196 120.570 -0.003 0.000 2.193 43 I HA -0.196 3.974 4.170 0.000 0.000 0.240 43 I C 2.309 178.434 176.117 0.013 0.000 1.084 43 I CA 1.121 62.431 61.300 0.016 0.000 1.365 43 I CB -1.056 36.951 38.000 0.011 0.000 1.064 43 I HN 0.143 nan 8.210 nan 0.000 0.410 44 L N -0.051 121.167 121.223 -0.007 0.000 2.270 44 L HA -0.218 4.122 4.340 0.000 0.000 0.217 44 L C 2.290 179.180 176.870 0.034 0.000 1.107 44 L CA 1.341 56.184 54.840 0.004 0.000 0.772 44 L CB -0.282 41.770 42.059 -0.011 0.000 0.902 44 L HN 0.214 nan 8.230 nan 0.000 0.439 45 L N -2.802 118.443 121.223 0.036 0.000 2.500 45 L HA 0.040 4.380 4.340 0.000 0.000 0.219 45 L C 2.381 179.287 176.870 0.060 0.000 1.057 45 L CA 0.789 55.660 54.840 0.053 0.000 0.854 45 L CB -0.039 42.048 42.059 0.047 0.000 1.078 45 L HN 0.218 nan 8.230 nan 0.000 0.480 46 S N -1.808 113.924 115.700 0.053 0.000 2.452 46 S HA -0.006 4.464 4.470 0.000 0.000 0.225 46 S C 1.927 176.569 174.600 0.069 0.000 1.057 46 S CA 0.605 58.842 58.200 0.063 0.000 0.949 46 S CB -0.220 63.012 63.200 0.052 0.000 0.836 46 S HN 0.256 nan 8.310 nan 0.000 0.518 47 S N 2.082 117.818 115.700 0.060 0.000 2.377 47 S HA 0.302 4.772 4.470 0.000 0.000 0.223 47 S C 0.938 175.564 174.600 0.043 0.000 1.030 47 S CA 0.036 58.271 58.200 0.058 0.000 0.970 47 S CB -0.669 62.568 63.200 0.061 0.000 0.830 47 S HN 0.460 nan 8.310 nan 0.000 0.473 48 I N 4.409 125.001 120.570 0.037 0.000 2.752 48 I HA 0.102 4.272 4.170 0.000 0.000 0.287 48 I C -2.171 173.963 176.117 0.027 0.000 1.188 48 I CA -1.499 59.816 61.300 0.025 0.000 1.427 48 I CB 0.435 38.451 38.000 0.026 0.000 1.365 48 I HN 0.111 nan 8.210 nan 0.000 0.585 49 P HA 0.416 nan 4.420 nan 0.000 0.293 49 P C -0.545 176.719 177.300 -0.059 0.000 1.291 49 P CA -0.163 62.905 63.100 -0.053 0.000 0.867 49 P CB 2.351 34.003 31.700 -0.080 0.000 1.074 50 G N 0.765 109.502 108.800 -0.105 0.000 2.793 50 G HA2 0.682 4.642 3.960 0.000 0.000 0.248 50 G HA3 0.682 4.642 3.960 0.000 0.000 0.248 50 G C -1.288 173.541 174.900 -0.119 0.000 1.198 50 G CA -0.468 44.587 45.100 -0.075 0.000 0.865 50 G HN 0.666 nan 8.290 nan 0.000 0.534 51 T N -2.694 111.858 114.554 -0.003 0.000 2.893 51 T HA 0.857 5.207 4.350 0.000 0.000 0.293 51 T C -0.566 174.264 174.700 0.217 0.000 1.027 51 T CA 0.020 62.136 62.100 0.027 0.000 0.988 51 T CB 1.815 70.503 68.868 -0.299 0.000 1.043 51 T HN 2.089 nan 8.240 nan 0.000 0.461 52 A N 1.781 124.784 122.820 0.306 0.000 2.589 52 A HA 0.657 4.977 4.320 0.000 0.000 0.296 52 A C -0.612 177.005 177.584 0.055 0.000 1.062 52 A CA -0.911 51.183 52.037 0.095 0.000 0.686 52 A CB 1.393 20.304 19.000 -0.148 0.000 1.282 52 A HN 1.014 nan 8.150 nan 0.000 0.404 53 V N 2.309 122.220 119.914 -0.005 0.000 2.434 53 V HA 0.130 4.250 4.120 0.000 0.000 0.281 53 V C 1.104 177.175 176.094 -0.038 0.000 1.005 53 V CA 1.351 63.652 62.300 0.001 0.000 1.089 53 V CB 0.278 32.109 31.823 0.015 0.000 0.978 53 V HN 0.972 nan 8.190 nan 0.000 0.474 54 T N 2.481 117.014 114.554 -0.035 0.000 3.022 54 T HA 0.157 4.507 4.350 0.000 0.000 0.250 54 T C 0.568 175.235 174.700 -0.054 0.000 1.060 54 T CA 0.693 62.716 62.100 -0.129 0.000 1.013 54 T CB 0.270 69.028 68.868 -0.184 0.000 0.982 54 T HN 0.633 nan 8.240 nan 0.000 0.508 55 S N 0.139 115.845 115.700 0.011 0.000 2.565 55 S HA 0.617 5.087 4.470 0.000 0.000 0.274 55 S C -1.959 172.685 174.600 0.072 0.000 1.144 55 S CA -0.595 57.635 58.200 0.050 0.000 0.849 55 S CB 1.391 64.614 63.200 0.039 0.000 1.103 55 S HN -0.042 nan 8.310 nan 0.000 0.455 56 V N 3.326 123.293 119.914 0.088 0.000 3.049 56 V HA 0.654 4.774 4.120 0.000 0.000 0.309 56 V C -1.750 174.443 176.094 0.166 0.000 1.148 56 V CA -0.685 61.682 62.300 0.112 0.000 0.990 56 V CB 2.063 33.931 31.823 0.073 0.000 1.039 56 V HN 0.888 nan 8.190 nan 0.000 0.430 57 Y N 4.342 124.653 120.300 0.019 0.000 2.344 57 Y HA 0.621 5.171 4.550 0.000 0.000 0.328 57 Y C -0.914 174.985 175.900 -0.002 0.000 1.067 57 Y CA -0.999 57.104 58.100 0.004 0.000 1.247 57 Y CB 0.890 39.356 38.460 0.010 0.000 1.113 57 Y HN 0.471 nan 8.280 nan 0.000 0.465 58 I N 5.122 125.460 120.570 -0.386 0.000 2.428 58 I HA 0.179 4.349 4.170 0.000 0.000 0.289 58 I C 1.314 176.928 176.117 -0.839 0.000 1.019 58 I CA -0.000 61.040 61.300 -0.433 0.000 1.351 58 I CB 1.448 39.296 38.000 -0.253 0.000 1.412 58 I HN 0.728 nan 8.210 nan 0.000 0.513 59 E N 2.645 122.444 120.200 -0.669 0.000 2.072 59 E HA -0.176 4.174 4.350 0.000 0.000 0.191 59 E C 0.534 176.916 176.600 -0.364 0.000 0.985 59 E CA 1.210 57.211 56.400 -0.664 0.000 0.801 59 E CB 0.344 29.892 29.700 -0.253 0.000 0.750 59 E HN 0.568 nan 8.360 nan 0.000 0.452 60 D N 0.196 120.453 120.400 -0.239 0.000 2.348 60 D HA 0.012 4.652 4.640 0.000 0.000 0.211 60 D C 0.204 176.416 176.300 -0.148 0.000 0.998 60 D CA 0.177 54.092 54.000 -0.142 0.000 0.873 60 D CB 0.635 41.375 40.800 -0.100 0.000 0.925 60 D HN -0.082 nan 8.370 nan 0.000 0.524 61 V N 1.903 121.691 119.914 -0.209 0.000 2.530 61 V HA 0.046 4.166 4.120 0.000 0.000 0.282 61 V C 1.206 177.204 176.094 -0.159 0.000 1.048 61 V CA -0.113 62.065 62.300 -0.204 0.000 0.997 61 V CB 1.608 33.300 31.823 -0.219 0.000 0.987 61 V HN -0.093 nan 8.190 nan 0.000 0.477 62 L N 3.902 125.039 121.223 -0.144 0.000 2.433 62 L HA 0.277 4.617 4.340 0.000 0.000 0.200 62 L C 0.981 177.846 176.870 -0.008 0.000 1.059 62 L CA 0.765 55.591 54.840 -0.022 0.000 0.835 62 L CB -0.664 41.436 42.059 0.068 0.000 1.076 62 L HN 0.817 nan 8.230 nan 0.000 0.481 63 H N -1.112 117.910 119.070 -0.081 0.000 2.651 63 H HA 0.363 4.919 4.556 0.000 0.000 0.353 63 H C 0.071 175.241 175.328 -0.265 0.000 1.178 63 H CA -0.628 55.315 56.048 -0.174 0.000 1.224 63 H CB 1.622 31.291 29.762 -0.156 0.000 1.702 63 H HN 0.088 nan 8.280 nan 0.000 0.550 64 E N 1.010 120.968 120.200 -0.404 0.000 2.268 64 E HA -0.063 4.287 4.350 0.000 0.000 0.195 64 E C 0.037 176.436 176.600 -0.336 0.000 0.995 64 E CA 0.551 56.661 56.400 -0.482 0.000 0.836 64 E CB -0.006 29.299 29.700 -0.658 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 F N 0.454 120.511 119.950 0.180 0.000 2.798 65 F HA 0.245 4.772 4.527 0.000 0.000 0.291 65 F C 0.524 176.388 175.800 0.106 0.000 1.174 65 F CA -0.905 57.194 58.000 0.164 0.000 1.392 65 F CB 0.629 39.748 39.000 0.198 0.000 0.966 65 F HN -0.192 nan 8.300 nan 0.000 0.509 66 S N -0.231 115.455 115.700 -0.024 0.000 2.745 66 S HA 0.505 4.975 4.470 0.000 0.000 0.292 66 S C 0.042 174.613 174.600 -0.047 0.000 1.133 66 S CA -0.567 57.556 58.200 -0.128 0.000 0.998 66 S CB 1.960 64.901 63.200 -0.432 0.000 1.087 66 S HN 0.180 nan 8.310 nan 0.000 0.551 67 T N 1.048 115.577 114.554 -0.041 0.000 2.848 67 T HA 0.626 4.976 4.350 0.000 0.000 0.285 67 T C -1.022 173.651 174.700 -0.045 0.000 0.995 67 T CA -0.629 61.455 62.100 -0.027 0.000 0.970 67 T CB 0.119 68.987 68.868 0.000 0.000 0.976 67 T HN 0.412 nan 8.240 nan 0.000 0.441 68 I N 6.516 127.057 120.570 -0.048 0.000 2.353 68 I HA 0.365 4.535 4.170 0.000 0.000 0.293 68 I C -2.079 174.017 176.117 -0.035 0.000 0.992 68 I CA -2.578 58.691 61.300 -0.052 0.000 1.268 68 I CB 1.743 39.704 38.000 -0.064 0.000 1.387 68 I HN 0.465 nan 8.210 nan 0.000 0.478 69 P HA 0.071 nan 4.420 nan 0.000 0.268 69 P C 0.874 178.161 177.300 -0.021 0.000 1.208 69 P CA 0.431 63.518 63.100 -0.021 0.000 0.777 69 P CB 0.613 32.302 31.700 -0.020 0.000 0.875 70 G N 0.593 109.385 108.800 -0.014 0.000 2.196 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.268 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.268 70 G C -0.033 174.861 174.900 -0.010 0.000 0.975 70 G CA 0.309 45.402 45.100 -0.011 0.000 0.648 70 G HN 0.529 nan 8.290 nan 0.000 0.538 71 V N 1.184 121.091 119.914 -0.013 0.000 2.313 71 V HA 0.422 4.542 4.120 0.000 0.000 0.278 71 V C 1.443 177.533 176.094 -0.006 0.000 1.017 71 V CA 0.047 62.340 62.300 -0.011 0.000 0.823 71 V CB 1.377 33.184 31.823 -0.025 0.000 1.010 71 V HN 0.369 nan 8.190 nan 0.000 0.443 72 K N 3.458 123.861 120.400 0.006 0.000 2.020 72 K HA -0.133 4.188 4.320 0.000 0.000 0.212 72 K C 0.867 177.465 176.600 -0.004 0.000 1.050 72 K CA 1.430 57.722 56.287 0.008 0.000 0.929 72 K CB 0.239 32.754 32.500 0.026 0.000 0.714 72 K HN 0.803 nan 8.250 nan 0.000 0.443 73 E N 2.560 122.750 120.200 -0.017 0.000 2.404 73 E HA -0.006 4.344 4.350 0.000 0.000 0.261 73 E C -0.329 176.256 176.600 -0.024 0.000 1.074 73 E CA -0.005 56.374 56.400 -0.034 0.000 0.917 73 E CB 0.315 29.971 29.700 -0.074 0.000 0.965 73 E HN 0.333 nan 8.360 nan 0.000 0.433 74 D N 0.787 121.178 120.400 -0.015 0.000 2.277 74 D HA 0.103 4.743 4.640 0.000 0.000 0.250 74 D C 1.322 177.618 176.300 -0.006 0.000 1.032 74 D CA -0.813 53.185 54.000 -0.003 0.000 0.947 74 D CB 1.363 42.177 40.800 0.024 0.000 1.159 74 D HN 0.090 nan 8.370 nan 0.000 0.460 75 V N 1.133 121.040 119.914 -0.012 0.000 2.313 75 V HA -0.299 3.821 4.120 0.000 0.000 0.253 75 V C 2.466 178.563 176.094 0.004 0.000 1.070 75 V CA 1.778 64.063 62.300 -0.026 0.000 1.057 75 V CB -0.550 31.238 31.823 -0.059 0.000 0.653 75 V HN 0.507 nan 8.190 nan 0.000 0.450 76 V N -0.398 119.548 119.914 0.053 0.000 2.407 76 V HA -0.260 3.860 4.120 0.000 0.000 0.248 76 V C 2.294 178.413 176.094 0.042 0.000 1.055 76 V CA 2.102 64.451 62.300 0.082 0.000 1.049 76 V CB -0.788 31.129 31.823 0.156 0.000 0.662 76 V HN 0.615 nan 8.190 nan 0.000 0.455 77 E N 0.118 120.329 120.200 0.018 0.000 2.152 77 E HA -0.093 4.257 4.350 0.000 0.000 0.192 77 E C 2.121 178.704 176.600 -0.027 0.000 0.983 77 E CA 1.166 57.561 56.400 -0.008 0.000 0.818 77 E CB -0.154 29.531 29.700 -0.025 0.000 0.758 77 E HN 0.607 nan 8.360 nan 0.000 0.467 78 I N 1.040 121.592 120.570 -0.030 0.000 2.193 78 I HA -0.210 3.960 4.170 0.000 0.000 0.240 78 I C 2.403 178.514 176.117 -0.010 0.000 1.084 78 I CA 0.749 62.026 61.300 -0.038 0.000 1.365 78 I CB -0.481 37.494 38.000 -0.042 0.000 1.064 78 I HN 0.128 nan 8.210 nan 0.000 0.410 79 I N -0.283 120.287 120.570 0.000 0.000 2.530 79 I HA -0.233 3.937 4.170 0.000 0.000 0.257 79 I C 2.267 178.394 176.117 0.016 0.000 1.179 79 I CA 1.644 62.952 61.300 0.013 0.000 1.440 79 I CB -0.770 37.237 38.000 0.011 0.000 1.087 79 I HN 0.194 nan 8.210 nan 0.000 0.440 80 L N 0.674 121.904 121.223 0.012 0.000 2.068 80 L HA -0.090 4.250 4.340 0.000 0.000 0.204 80 L C 2.185 179.060 176.870 0.008 0.000 1.076 80 L CA 1.445 56.293 54.840 0.013 0.000 0.753 80 L CB -0.348 41.719 42.059 0.014 0.000 0.910 80 L HN 0.233 nan 8.230 nan 0.000 0.439 81 N N -0.380 118.318 118.700 -0.003 0.000 2.289 81 N HA -0.170 4.570 4.740 0.000 0.000 0.184 81 N C 1.775 177.301 175.510 0.027 0.000 1.016 81 N CA 0.985 54.034 53.050 -0.001 0.000 0.872 81 N CB -0.123 38.343 38.487 -0.035 0.000 0.973 81 N HN 0.286 nan 8.380 nan 0.000 0.433 82 L N 0.638 121.882 121.223 0.036 0.000 2.141 82 L HA -0.118 4.222 4.340 0.000 0.000 0.209 82 L C 1.703 178.597 176.870 0.039 0.000 1.094 82 L CA 1.117 55.994 54.840 0.062 0.000 0.763 82 L CB -0.132 41.971 42.059 0.073 0.000 0.908 82 L HN 0.179 nan 8.230 nan 0.000 0.437 83 K N -0.394 120.017 120.400 0.019 0.000 2.280 83 K HA -0.215 4.105 4.320 0.000 0.000 0.202 83 K C 1.737 178.343 176.600 0.010 0.000 1.047 83 K CA 1.014 57.301 56.287 -0.001 0.000 0.942 83 K CB -0.007 32.488 32.500 -0.008 0.000 0.739 83 K HN 0.111 nan 8.250 nan 0.000 0.457 84 E N 0.617 120.831 120.200 0.023 0.000 2.358 84 E HA -0.016 4.334 4.350 0.000 0.000 0.195 84 E C -0.193 176.429 176.600 0.037 0.000 1.010 84 E CA 0.054 56.471 56.400 0.029 0.000 0.856 84 E CB 0.134 29.853 29.700 0.032 0.000 0.795 84 E HN 0.063 nan 8.360 nan 0.000 0.504 85 L N 0.777 122.026 121.223 0.043 0.000 2.410 85 L HA 0.178 4.518 4.340 0.000 0.000 0.273 85 L C -0.580 176.304 176.870 0.023 0.000 1.144 85 L CA -0.125 54.744 54.840 0.048 0.000 0.863 85 L CB 1.119 43.220 42.059 0.069 0.000 1.140 85 L HN -0.156 nan 8.230 nan 0.000 0.463 86 V N 7.590 127.515 119.914 0.019 0.000 2.378 86 V HA 0.645 4.765 4.120 0.000 0.000 0.288 86 V C -0.342 175.736 176.094 -0.027 0.000 1.016 86 V CA -0.077 62.222 62.300 -0.002 0.000 0.840 86 V CB 1.577 33.407 31.823 0.012 0.000 0.994 86 V HN 0.845 nan 8.190 nan 0.000 0.431 87 V N 4.660 124.533 119.914 -0.069 0.000 3.193 87 V HA 0.804 4.924 4.120 0.000 0.000 0.320 87 V C -0.348 175.639 176.094 -0.179 0.000 1.112 87 V CA -1.011 61.228 62.300 -0.102 0.000 1.026 87 V CB 1.864 33.625 31.823 -0.103 0.000 1.128 87 V HN 1.084 nan 8.190 nan 0.000 0.452 88 R N 1.788 122.185 120.500 -0.172 0.000 2.605 88 R HA 0.485 4.825 4.340 0.000 0.000 0.291 88 R C -1.784 174.447 176.300 -0.115 0.000 1.226 88 R CA -0.486 55.484 56.100 -0.217 0.000 0.981 88 R CB 1.086 31.329 30.300 -0.095 0.000 1.215 88 R HN 0.784 nan 8.270 nan 0.000 0.428 89 F N 2.875 122.814 119.950 -0.020 0.000 2.403 89 F HA 0.428 4.955 4.527 0.000 0.000 0.326 89 F C 0.766 176.555 175.800 -0.019 0.000 1.081 89 F CA -1.216 56.770 58.000 -0.023 0.000 1.041 89 F CB 0.700 39.681 39.000 -0.031 0.000 1.234 89 F HN 0.263 nan 8.300 nan 0.000 0.503 90 L N 0.258 121.612 121.223 0.217 0.000 2.477 90 L HA 0.243 4.583 4.340 0.000 0.000 0.220 90 L C 0.052 176.982 176.870 0.101 0.000 1.106 90 L CA 0.654 55.563 54.840 0.115 0.000 0.851 90 L CB -0.487 41.615 42.059 0.071 0.000 0.994 90 L HN 0.628 nan 8.230 nan 0.000 0.462 91 N N -2.338 116.429 118.700 0.113 0.000 2.591 91 N HA 0.259 4.999 4.740 0.000 0.000 0.263 91 N C -2.197 173.333 175.510 0.033 0.000 1.308 91 N CA -1.434 51.651 53.050 0.059 0.000 0.837 91 N CB 2.032 40.531 38.487 0.020 0.000 1.548 91 N HN -0.441 nan 8.380 nan 0.000 0.493 92 P HA -0.214 nan 4.420 nan 0.000 0.218 92 P C 1.212 178.470 177.300 -0.069 0.000 1.152 92 P CA 1.541 64.633 63.100 -0.014 0.000 0.857 92 P CB 0.254 31.947 31.700 -0.013 0.000 0.787 93 S N -1.315 114.343 115.700 -0.071 0.000 2.441 93 S HA -0.159 4.311 4.470 0.000 0.000 0.242 93 S C 0.712 175.210 174.600 -0.171 0.000 1.018 93 S CA 0.881 59.024 58.200 -0.096 0.000 0.988 93 S CB -0.988 62.168 63.200 -0.073 0.000 0.778 93 S HN 0.002 nan 8.310 nan 0.000 0.498 94 L N 2.224 123.290 121.223 -0.261 0.000 2.314 94 L HA 0.392 4.733 4.340 0.000 0.000 0.275 94 L C 1.182 177.631 176.870 -0.702 0.000 1.068 94 L CA -0.310 54.207 54.840 -0.537 0.000 0.894 94 L CB 1.083 42.703 42.059 -0.732 0.000 1.275 94 L HN 0.154 nan 8.230 nan 0.000 0.432 95 Q N 0.455 120.006 119.800 -0.416 0.000 2.200 95 Q HA 0.066 4.406 4.340 0.000 0.000 0.197 95 Q C 0.708 176.562 176.000 -0.243 0.000 0.953 95 Q CA 0.819 56.464 55.803 -0.262 0.000 0.851 95 Q CB 0.527 29.181 28.738 -0.140 0.000 0.938 95 Q HN 0.574 nan 8.270 nan 0.000 0.488 96 T N 0.455 114.868 114.554 -0.235 0.000 2.906 96 T HA 0.481 4.831 4.350 0.000 0.000 0.302 96 T C -1.076 173.524 174.700 -0.166 0.000 1.002 96 T CA -0.570 61.446 62.100 -0.140 0.000 0.988 96 T CB 1.025 69.850 68.868 -0.071 0.000 0.972 96 T HN -0.131 nan 8.240 nan 0.000 0.447 97 V N 5.326 125.156 119.914 -0.140 0.000 2.370 97 V HA 0.448 4.568 4.120 0.000 0.000 0.283 97 V C 0.619 176.692 176.094 -0.035 0.000 1.023 97 V CA -0.734 61.502 62.300 -0.107 0.000 0.857 97 V CB 1.610 33.374 31.823 -0.098 0.000 0.985 97 V HN 0.990 nan 8.190 nan 0.000 0.443 98 T N 6.845 121.382 114.554 -0.030 0.000 2.727 98 T HA 0.498 4.848 4.350 0.000 0.000 0.298 98 T C -0.203 174.499 174.700 0.004 0.000 0.942 98 T CA -0.233 61.867 62.100 0.000 0.000 0.997 98 T CB 0.380 69.259 68.868 0.018 0.000 0.917 98 T HN 0.235 nan 8.240 nan 0.000 0.487 99 L N 4.167 125.367 121.223 -0.038 0.000 2.326 99 L HA 0.484 4.824 4.340 0.000 0.000 0.278 99 L C -0.060 176.981 176.870 0.284 0.000 1.092 99 L CA -0.021 54.767 54.840 -0.087 0.000 0.810 99 L CB 0.667 42.278 42.059 -0.747 0.000 1.153 99 L HN 0.508 nan 8.230 nan 0.000 0.439 100 L N 4.225 125.688 121.223 0.400 0.000 2.346 100 L HA 0.671 5.011 4.340 0.000 0.000 0.274 100 L C -0.924 176.149 176.870 0.338 0.000 1.007 100 L CA -0.385 54.671 54.840 0.360 0.000 0.818 100 L CB 1.816 43.986 42.059 0.184 0.000 1.284 100 L HN 0.455 nan 8.230 nan 0.000 0.424 101 L N 3.677 124.932 121.223 0.053 0.000 2.526 101 L HA 0.496 4.836 4.340 0.000 0.000 0.263 101 L C -1.513 175.277 176.870 -0.134 0.000 0.943 101 L CA -0.573 54.154 54.840 -0.189 0.000 0.859 101 L CB 2.098 43.698 42.059 -0.766 0.000 1.313 101 L HN 0.579 nan 8.230 nan 0.000 0.406 102 K N 3.692 124.035 120.400 -0.095 0.000 2.565 102 K HA 0.815 5.135 4.320 0.000 0.000 0.249 102 K C -1.690 174.870 176.600 -0.066 0.000 0.958 102 K CA -0.308 55.937 56.287 -0.069 0.000 0.806 102 K CB 2.097 34.580 32.500 -0.029 0.000 1.194 102 K HN 0.651 nan 8.250 nan 0.000 0.434 103 A N 3.524 126.303 122.820 -0.069 0.000 2.475 103 A HA 0.621 4.941 4.320 0.000 0.000 0.301 103 A C -1.315 176.243 177.584 -0.043 0.000 1.059 103 A CA -0.669 51.336 52.037 -0.054 0.000 0.710 103 A CB 1.644 20.606 19.000 -0.063 0.000 1.288 103 A HN 0.712 nan 8.150 nan 0.000 0.408 104 E N 0.167 120.348 120.200 -0.031 0.000 2.336 104 E HA 0.597 4.947 4.350 0.000 0.000 0.267 104 E C 0.432 177.019 176.600 -0.021 0.000 0.906 104 E CA 0.225 56.610 56.400 -0.026 0.000 0.781 104 E CB 2.214 31.901 29.700 -0.021 0.000 1.261 104 E HN 1.761 nan 8.360 nan 0.000 0.436 105 G N 2.180 110.969 108.800 -0.018 0.000 2.641 105 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 105 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 105 G C -2.188 172.704 174.900 -0.013 0.000 1.315 105 G CA -0.656 44.436 45.100 -0.014 0.000 0.907 105 G HN 0.471 nan 8.290 nan 0.000 0.572 106 P HA 0.133 nan 4.420 nan 0.000 0.297 106 P C 0.069 177.361 177.300 -0.014 0.000 1.544 106 P CA 1.323 64.417 63.100 -0.011 0.000 0.798 106 P CB -0.786 30.908 31.700 -0.010 0.000 1.757 107 K N -1.610 118.781 120.400 -0.015 0.000 2.328 107 K HA 0.489 4.809 4.320 0.000 0.000 0.246 107 K C -0.512 176.076 176.600 -0.019 0.000 0.955 107 K CA -1.024 55.252 56.287 -0.019 0.000 0.817 107 K CB 2.089 34.577 32.500 -0.020 0.000 1.208 107 K HN -0.179 nan 8.250 nan 0.000 0.432 108 E N 1.699 121.881 120.200 -0.030 0.000 2.229 108 E HA 0.145 4.495 4.350 0.000 0.000 0.283 108 E C -0.953 175.635 176.600 -0.019 0.000 1.030 108 E CA -0.757 55.620 56.400 -0.038 0.000 0.836 108 E CB 1.526 31.164 29.700 -0.103 0.000 1.068 108 E HN 0.358 nan 8.360 nan 0.000 0.401 109 V N 5.775 125.702 119.914 0.020 0.000 2.368 109 V HA 0.187 4.307 4.120 0.000 0.000 0.266 109 V C 0.202 176.321 176.094 0.042 0.000 1.045 109 V CA -0.242 62.060 62.300 0.003 0.000 0.899 109 V CB 0.677 32.482 31.823 -0.029 0.000 1.006 109 V HN 0.563 nan 8.190 nan 0.000 0.470 110 K N 2.879 123.289 120.400 0.017 0.000 2.211 110 K HA 0.691 5.011 4.320 0.000 0.000 0.237 110 K C 1.244 177.875 176.600 0.052 0.000 1.002 110 K CA -0.308 56.009 56.287 0.051 0.000 0.885 110 K CB 1.590 34.112 32.500 0.037 0.000 1.136 110 K HN 0.522 nan 8.250 nan 0.000 0.448 111 A N 1.198 124.089 122.820 0.117 0.000 2.070 111 A HA -0.163 4.157 4.320 0.000 0.000 0.220 111 A C 1.883 179.616 177.584 0.247 0.000 1.159 111 A CA 1.296 53.474 52.037 0.234 0.000 0.656 111 A CB -0.608 18.535 19.000 0.239 0.000 0.800 111 A HN 0.808 nan 8.150 nan 0.000 0.453 112 R N -0.434 120.149 120.500 0.138 0.000 2.237 112 R HA -0.063 4.277 4.340 0.000 0.000 0.219 112 R C 0.314 176.679 176.300 0.108 0.000 1.080 112 R CA 1.482 57.654 56.100 0.118 0.000 0.995 112 R CB -0.613 29.730 30.300 0.072 0.000 0.875 112 R HN 0.229 nan 8.270 nan 0.000 0.462 113 D N 0.291 120.728 120.400 0.063 0.000 2.363 113 D HA 0.022 4.662 4.640 0.000 0.000 0.220 113 D C -0.369 175.932 176.300 0.003 0.000 0.994 113 D CA 0.467 54.468 54.000 0.002 0.000 0.890 113 D CB -0.068 40.693 40.800 -0.065 0.000 0.906 113 D HN 0.118 nan 8.370 nan 0.000 0.530 114 F N 1.026 120.993 119.950 0.028 0.000 2.495 114 F HA 0.096 4.623 4.527 0.000 0.000 0.365 114 F C 0.489 176.306 175.800 0.028 0.000 1.090 114 F CA -1.307 56.711 58.000 0.030 0.000 1.235 114 F CB 0.481 39.503 39.000 0.036 0.000 1.119 114 F HN -0.186 nan 8.300 nan 0.000 0.562 115 L N 4.469 125.848 121.223 0.261 0.000 2.499 115 L HA 0.294 4.634 4.340 0.000 0.000 0.273 115 L C -2.520 174.433 176.870 0.139 0.000 1.195 115 L CA -1.956 52.977 54.840 0.154 0.000 0.882 115 L CB -1.163 40.964 42.059 0.114 0.000 1.133 115 L HN 0.281 nan 8.230 nan 0.000 0.483 116 P HA 0.195 nan 4.420 nan 0.000 0.266 116 P C -0.776 176.554 177.300 0.051 0.000 1.195 116 P CA -0.169 62.973 63.100 0.069 0.000 0.768 116 P CB 0.764 32.498 31.700 0.055 0.000 0.838 117 V N 2.222 122.158 119.914 0.036 0.000 2.540 117 V HA 0.398 4.518 4.120 0.000 0.000 0.302 117 V C 1.277 177.384 176.094 0.022 0.000 1.035 117 V CA -0.205 62.108 62.300 0.023 0.000 0.873 117 V CB 1.120 32.950 31.823 0.010 0.000 0.992 117 V HN 0.710 nan 8.190 nan 0.000 0.428 118 A N 3.025 125.854 122.820 0.014 0.000 1.873 118 A HA -0.265 4.055 4.320 0.000 0.000 0.219 118 A C 1.536 179.132 177.584 0.019 0.000 1.269 118 A CA 2.852 54.896 52.037 0.013 0.000 0.671 118 A CB -0.515 18.486 19.000 0.003 0.000 0.842 118 A HN 0.879 nan 8.150 nan 0.000 0.460 119 D N -2.008 118.401 120.400 0.016 0.000 2.342 119 D HA 0.331 4.971 4.640 0.000 0.000 0.221 119 D C -0.415 175.932 176.300 0.079 0.000 1.101 119 D CA 0.073 54.093 54.000 0.035 0.000 0.837 119 D CB 0.385 41.194 40.800 0.015 0.000 0.938 119 D HN 0.099 nan 8.370 nan 0.000 0.508 120 V N 0.668 120.628 119.914 0.076 0.000 2.581 120 V HA 0.389 4.509 4.120 0.000 0.000 0.303 120 V C -0.706 175.427 176.094 0.065 0.000 1.041 120 V CA -0.697 61.673 62.300 0.117 0.000 0.907 120 V CB 2.129 34.030 31.823 0.131 0.000 0.994 120 V HN 0.052 nan 8.190 nan 0.000 0.442 121 E N 5.497 125.728 120.200 0.052 0.000 2.248 121 E HA 0.492 4.842 4.350 0.000 0.000 0.267 121 E C -1.599 175.005 176.600 0.007 0.000 0.877 121 E CA -0.745 55.671 56.400 0.027 0.000 0.759 121 E CB 2.049 31.764 29.700 0.025 0.000 1.182 121 E HN 0.638 nan 8.360 nan 0.000 0.418 122 I N 5.563 126.142 120.570 0.014 0.000 2.306 122 I HA 0.094 4.264 4.170 0.000 0.000 0.288 122 I C 1.129 177.262 176.117 0.027 0.000 1.036 122 I CA -0.632 60.675 61.300 0.013 0.000 1.221 122 I CB 1.210 39.230 38.000 0.034 0.000 1.385 122 I HN 0.628 nan 8.210 nan 0.000 0.472 123 M N 3.287 122.897 119.600 0.018 0.000 2.558 123 M HA 0.064 4.544 4.480 0.000 0.000 0.255 123 M C 0.634 176.957 176.300 0.039 0.000 1.113 123 M CA 0.807 56.123 55.300 0.027 0.000 1.097 123 M CB -1.095 31.517 32.600 0.020 0.000 1.426 123 M HN 0.402 nan 8.290 nan 0.000 0.488 124 N N 1.540 120.267 118.700 0.045 0.000 2.908 124 N HA 0.225 4.965 4.740 0.000 0.000 0.316 124 N C -2.126 173.430 175.510 0.077 0.000 1.619 124 N CA -1.846 51.239 53.050 0.059 0.000 1.045 124 N CB 0.640 39.162 38.487 0.058 0.000 1.357 124 N HN -0.028 nan 8.380 nan 0.000 0.501 125 P HA -0.063 nan 4.420 nan 0.000 0.212 125 P C 0.765 178.112 177.300 0.077 0.000 1.180 125 P CA 1.003 64.151 63.100 0.081 0.000 0.906 125 P CB 0.316 32.054 31.700 0.064 0.000 0.782 126 D N -0.910 119.526 120.400 0.060 0.000 2.392 126 D HA -0.040 4.600 4.640 0.000 0.000 0.228 126 D C 0.291 176.632 176.300 0.068 0.000 1.003 126 D CA -0.028 54.003 54.000 0.052 0.000 0.917 126 D CB -0.790 40.033 40.800 0.038 0.000 0.890 126 D HN -0.045 nan 8.370 nan 0.000 0.532 127 L N -0.172 121.103 121.223 0.086 0.000 2.506 127 L HA 0.144 4.484 4.340 0.000 0.000 0.281 127 L C -0.035 176.924 176.870 0.149 0.000 1.228 127 L CA 0.084 54.987 54.840 0.105 0.000 0.850 127 L CB 0.182 42.300 42.059 0.098 0.000 1.110 127 L HN 0.036 nan 8.230 nan 0.000 0.496 128 H N 3.807 122.894 119.070 0.029 0.000 2.652 128 H HA 0.284 4.840 4.556 0.000 0.000 0.298 128 H C 0.302 175.640 175.328 0.017 0.000 1.076 128 H CA -0.925 55.133 56.048 0.018 0.000 1.360 128 H CB 0.966 30.735 29.762 0.013 0.000 1.421 128 H HN 0.730 nan 8.280 nan 0.000 0.464 129 I N 3.439 124.120 120.570 0.185 0.000 2.512 129 I HA 0.196 4.366 4.170 0.000 0.000 0.247 129 I C 0.998 177.060 176.117 -0.092 0.000 1.094 129 I CA 0.885 62.191 61.300 0.009 0.000 1.427 129 I CB -0.429 37.580 38.000 0.014 0.000 1.149 129 I HN 0.617 nan 8.210 nan 0.000 0.438 130 A N 0.120 123.006 122.820 0.110 0.000 2.586 130 A HA 0.591 4.911 4.320 0.000 0.000 0.290 130 A C -0.729 177.046 177.584 0.320 0.000 1.086 130 A CA -0.276 51.813 52.037 0.087 0.000 0.665 130 A CB 0.904 19.906 19.000 0.004 0.000 1.279 130 A HN 0.149 nan 8.150 nan 0.000 0.423 131 T N -0.263 114.426 114.554 0.225 0.000 2.833 131 T HA 0.616 4.966 4.350 0.000 0.000 0.297 131 T C -0.973 173.760 174.700 0.055 0.000 1.015 131 T CA -0.417 61.768 62.100 0.142 0.000 0.963 131 T CB 0.442 69.398 68.868 0.148 0.000 0.955 131 T HN 0.427 nan 8.240 nan 0.000 0.449 132 L N 3.137 124.375 121.223 0.026 0.000 2.275 132 L HA 0.481 4.821 4.340 0.000 0.000 0.288 132 L C 1.320 178.190 176.870 0.001 0.000 1.046 132 L CA -0.203 54.640 54.840 0.005 0.000 0.805 132 L CB 1.268 43.323 42.059 -0.007 0.000 1.193 132 L HN 0.871 nan 8.230 nan 0.000 0.426 133 E N 2.702 122.902 120.200 -0.001 0.000 2.025 133 E HA 0.116 4.466 4.350 0.000 0.000 0.198 133 E C -0.391 176.206 176.600 -0.006 0.000 0.955 133 E CA 0.435 56.833 56.400 -0.002 0.000 0.862 133 E CB 0.478 30.178 29.700 -0.001 0.000 0.837 133 E HN 0.588 nan 8.360 nan 0.000 0.488 134 E N -1.655 118.541 120.200 -0.007 0.000 2.366 134 E HA 0.298 4.648 4.350 0.000 0.000 0.278 134 E C -0.661 175.933 176.600 -0.010 0.000 0.923 134 E CA 0.033 56.428 56.400 -0.008 0.000 0.761 134 E CB 1.881 31.578 29.700 -0.006 0.000 1.231 134 E HN 0.641 nan 8.360 nan 0.000 0.443 135 G N 1.780 110.573 108.800 -0.011 0.000 2.258 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.274 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.274 135 G C 0.467 175.357 174.900 -0.016 0.000 1.021 135 G CA 0.411 45.503 45.100 -0.012 0.000 0.798 135 G HN 0.567 nan 8.290 nan 0.000 0.507 136 G N 0.202 108.992 108.800 -0.017 0.000 2.391 136 G HA2 0.544 4.504 3.960 0.000 0.000 0.305 136 G HA3 0.544 4.504 3.960 0.000 0.000 0.305 136 G C 0.305 175.188 174.900 -0.028 0.000 1.072 136 G CA -0.732 44.355 45.100 -0.022 0.000 1.016 136 G HN 0.471 nan 8.290 nan 0.000 0.418 137 R N 3.132 123.612 120.500 -0.034 0.000 2.239 137 R HA 0.324 4.664 4.340 0.000 0.000 0.332 137 R C -1.397 174.870 176.300 -0.055 0.000 0.988 137 R CA -0.946 55.130 56.100 -0.040 0.000 0.859 137 R CB 1.727 32.005 30.300 -0.037 0.000 1.148 137 R HN 0.363 nan 8.270 nan 0.000 0.482 138 L N 3.416 124.603 121.223 -0.060 0.000 2.372 138 L HA 0.410 4.750 4.340 0.000 0.000 0.273 138 L C -1.274 175.546 176.870 -0.083 0.000 0.989 138 L CA -0.646 54.148 54.840 -0.078 0.000 0.841 138 L CB 1.450 43.464 42.059 -0.076 0.000 1.225 138 L HN 0.640 nan 8.230 nan 0.000 0.414 139 N N 5.513 124.159 118.700 -0.090 0.000 2.491 139 N HA 0.690 5.430 4.740 0.000 0.000 0.274 139 N C -1.011 174.450 175.510 -0.081 0.000 1.023 139 N CA -0.642 52.365 53.050 -0.072 0.000 0.902 139 N CB 1.377 39.836 38.487 -0.046 0.000 1.267 139 N HN 0.737 nan 8.380 nan 0.000 0.503 140 M N -0.060 119.510 119.600 -0.050 0.000 2.658 140 M HA 0.657 5.137 4.480 0.000 0.000 0.295 140 M C -1.566 174.801 176.300 0.113 0.000 1.248 140 M CA -0.544 54.755 55.300 -0.001 0.000 0.843 140 M CB 2.523 35.107 32.600 -0.027 0.000 1.749 140 M HN 0.274 nan 8.290 nan 0.000 0.464 141 E N 1.907 122.222 120.200 0.192 0.000 2.235 141 E HA 0.442 4.792 4.350 0.000 0.000 0.252 141 E C -1.259 175.472 176.600 0.217 0.000 0.886 141 E CA -0.906 55.631 56.400 0.229 0.000 0.767 141 E CB 2.546 32.378 29.700 0.219 0.000 1.205 141 E HN 0.619 nan 8.360 nan 0.000 0.421 142 V N 2.081 122.150 119.914 0.258 0.000 2.350 142 V HA 0.519 4.639 4.120 0.000 0.000 0.276 142 V C -0.091 176.057 176.094 0.090 0.000 1.028 142 V CA -0.753 61.660 62.300 0.187 0.000 0.860 142 V CB 1.164 33.154 31.823 0.279 0.000 0.990 142 V HN 0.578 nan 8.190 nan 0.000 0.453 143 R N 4.863 125.403 120.500 0.066 0.000 2.679 143 R HA 0.665 5.005 4.340 0.000 0.000 0.269 143 R C -1.071 175.250 176.300 0.034 0.000 1.076 143 R CA 0.150 56.271 56.100 0.034 0.000 1.160 143 R CB 1.257 31.570 30.300 0.022 0.000 1.054 143 R HN 0.714 nan 8.270 nan 0.000 0.507 144 V N 3.105 123.052 119.914 0.055 0.000 2.808 144 V HA 0.367 4.487 4.120 0.000 0.000 0.308 144 V C -1.258 174.960 176.094 0.206 0.000 1.099 144 V CA -0.691 61.683 62.300 0.123 0.000 0.920 144 V CB 2.285 34.194 31.823 0.142 0.000 1.014 144 V HN 0.955 nan 8.190 nan 0.000 0.425 145 D N 1.756 122.319 120.400 0.271 0.000 2.566 145 D HA 0.557 5.197 4.640 0.000 0.000 0.254 145 D C -0.727 175.719 176.300 0.243 0.000 1.090 145 D CA -0.712 53.450 54.000 0.270 0.000 1.034 145 D CB 1.673 42.582 40.800 0.181 0.000 1.434 145 D HN 0.435 nan 8.370 nan 0.000 0.509 146 R N 0.668 121.221 120.500 0.087 0.000 2.310 146 R HA 0.716 5.056 4.340 0.000 0.000 0.324 146 R C -0.618 175.326 176.300 -0.593 0.000 0.955 146 R CA -0.361 55.645 56.100 -0.157 0.000 0.830 146 R CB 0.611 31.006 30.300 0.159 0.000 1.154 146 R HN 0.601 nan 8.270 nan 0.000 0.458 147 G N 1.600 109.605 108.800 -1.325 0.000 2.911 147 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 147 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 147 G C -1.678 172.715 174.900 -0.846 0.000 1.283 147 G CA -0.354 43.897 45.100 -1.415 0.000 0.805 147 G HN 0.366 nan 8.290 nan 0.000 0.548 148 V N 0.123 119.884 119.914 -0.256 0.000 2.733 148 V HA 0.781 4.901 4.120 0.000 0.000 0.306 148 V C 0.863 177.160 176.094 0.338 0.000 1.084 148 V CA 0.700 63.060 62.300 0.099 0.000 0.905 148 V CB 0.761 32.608 31.823 0.039 0.000 1.010 148 V HN 2.383 nan 8.190 nan 0.000 0.424 149 G N 3.612 112.603 108.800 0.319 0.000 2.553 149 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 149 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 149 G C -0.908 174.160 174.900 0.280 0.000 1.277 149 G CA 0.535 45.799 45.100 0.274 0.000 0.910 149 G HN 1.462 nan 8.290 nan 0.000 0.576 150 Y N -0.154 120.198 120.300 0.085 0.000 2.335 150 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 150 Y C -0.134 175.774 175.900 0.013 0.000 0.977 150 Y CA -0.831 57.267 58.100 -0.002 0.000 1.114 150 Y CB 1.938 40.396 38.460 -0.002 0.000 1.182 150 Y HN 0.597 nan 8.280 nan 0.000 0.463 151 V N 8.422 128.126 119.914 -0.351 0.000 2.447 151 V HA 0.341 4.461 4.120 0.000 0.000 0.292 151 V C -2.415 173.482 176.094 -0.328 0.000 1.021 151 V CA -2.146 60.075 62.300 -0.132 0.000 0.850 151 V CB 1.358 33.214 31.823 0.054 0.000 1.005 151 V HN 0.737 nan 8.190 nan 0.000 0.426 152 P HA 0.068 nan 4.420 nan 0.000 0.265 152 P C 0.865 177.981 177.300 -0.307 0.000 1.187 152 P CA 0.233 63.251 63.100 -0.138 0.000 0.766 152 P CB 0.863 32.613 31.700 0.084 0.000 0.820 153 A N 3.197 125.830 122.820 -0.312 0.000 2.024 153 A HA -0.237 4.083 4.320 0.000 0.000 0.220 153 A C 1.853 179.116 177.584 -0.535 0.000 1.164 153 A CA 1.751 53.476 52.037 -0.520 0.000 0.643 153 A CB -0.938 17.959 19.000 -0.171 0.000 0.806 153 A HN 0.542 nan 8.150 nan 0.000 0.451 154 E N -0.253 119.787 120.200 -0.267 0.000 2.072 154 E HA -0.105 4.245 4.350 0.000 0.000 0.191 154 E C 2.096 178.596 176.600 -0.168 0.000 0.985 154 E CA 0.946 57.251 56.400 -0.159 0.000 0.801 154 E CB -0.051 29.612 29.700 -0.061 0.000 0.750 154 E HN 0.299 nan 8.360 nan 0.000 0.452 155 K N 0.329 120.624 120.400 -0.175 0.000 2.026 155 K HA -0.145 4.175 4.320 0.000 0.000 0.208 155 K C 2.165 178.737 176.600 -0.047 0.000 1.048 155 K CA 1.798 58.038 56.287 -0.078 0.000 0.929 155 K CB -0.412 32.081 32.500 -0.013 0.000 0.713 155 K HN 0.545 nan 8.250 nan 0.000 0.439 156 H N -1.666 117.411 119.070 0.012 0.000 2.355 156 H HA 0.087 4.643 4.556 0.000 0.000 0.303 156 H C 0.718 176.054 175.328 0.014 0.000 1.061 156 H CA 0.776 56.835 56.048 0.019 0.000 1.368 156 H CB -0.449 29.328 29.762 0.024 0.000 1.412 156 H HN 0.183 nan 8.280 nan 0.000 0.523 157 G N 3.422 112.243 108.800 0.035 0.000 2.342 157 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 157 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 157 G C -0.264 174.742 174.900 0.178 0.000 0.922 157 G CA 0.216 45.373 45.100 0.095 0.000 1.342 157 G HN 0.317 nan 8.290 nan 0.000 0.430 158 I N 0.779 121.505 120.570 0.261 0.000 2.638 158 I HA 0.308 4.478 4.170 0.000 0.000 0.286 158 I C 0.833 176.989 176.117 0.065 0.000 1.088 158 I CA -0.206 61.167 61.300 0.122 0.000 1.397 158 I CB 1.454 39.490 38.000 0.061 0.000 1.414 158 I HN 0.376 nan 8.210 nan 0.000 0.566 159 K N 4.354 124.772 120.400 0.030 0.000 2.753 159 K HA 0.240 4.560 4.320 0.000 0.000 0.185 159 K C -0.170 176.417 176.600 -0.021 0.000 1.071 159 K CA -0.316 55.974 56.287 0.006 0.000 0.999 159 K CB 1.046 33.550 32.500 0.006 0.000 1.244 159 K HN 0.317 nan 8.250 nan 0.000 0.594 160 D N 0.888 121.267 120.400 -0.034 0.000 2.144 160 D HA -0.010 4.630 4.640 0.000 0.000 0.207 160 D C 0.159 176.385 176.300 -0.124 0.000 0.970 160 D CA 0.923 54.884 54.000 -0.066 0.000 0.853 160 D CB 0.364 41.130 40.800 -0.058 0.000 1.007 160 D HN 0.165 nan 8.370 nan 0.000 0.469 161 R N 0.098 120.492 120.500 -0.177 0.000 2.621 161 R HA 0.272 4.612 4.340 0.000 0.000 0.292 161 R C 1.094 177.304 176.300 -0.150 0.000 0.969 161 R CA -0.453 55.475 56.100 -0.286 0.000 0.887 161 R CB 1.665 31.513 30.300 -0.754 0.000 1.180 161 R HN -0.088 nan 8.270 nan 0.000 0.450 162 I N 0.794 121.305 120.570 -0.098 0.000 2.315 162 I HA -0.185 3.985 4.170 0.000 0.000 0.251 162 I C 0.670 176.806 176.117 0.032 0.000 1.125 162 I CA 1.700 62.987 61.300 -0.022 0.000 1.392 162 I CB -0.288 37.706 38.000 -0.010 0.000 1.065 162 I HN 0.601 nan 8.210 nan 0.000 0.424 163 N N 0.850 119.602 118.700 0.087 0.000 2.322 163 N HA 0.385 5.125 4.740 0.000 0.000 0.194 163 N C 0.600 176.250 175.510 0.234 0.000 1.126 163 N CA 0.219 53.378 53.050 0.181 0.000 0.845 163 N CB 0.162 38.816 38.487 0.278 0.000 0.976 163 N HN 0.560 nan 8.380 nan 0.000 0.475 164 A N 1.039 123.981 122.820 0.204 0.000 2.346 164 A HA 0.504 4.824 4.320 0.000 0.000 0.252 164 A C 0.035 177.673 177.584 0.089 0.000 1.089 164 A CA -0.279 51.879 52.037 0.202 0.000 0.797 164 A CB 0.168 19.244 19.000 0.128 0.000 1.047 164 A HN 0.319 nan 8.150 nan 0.000 0.494 165 I N -1.645 118.964 120.570 0.066 0.000 2.447 165 I HA 0.516 4.686 4.170 0.000 0.000 0.287 165 I C -2.971 173.169 176.117 0.039 0.000 1.023 165 I CA -2.493 58.816 61.300 0.015 0.000 1.083 165 I CB 2.029 40.002 38.000 -0.046 0.000 1.245 165 I HN 0.224 nan 8.210 nan 0.000 0.434 166 P HA 0.269 nan 4.420 nan 0.000 0.272 166 P C -0.718 176.638 177.300 0.094 0.000 1.230 166 P CA -0.235 62.941 63.100 0.126 0.000 0.788 166 P CB 1.154 32.941 31.700 0.145 0.000 0.949 167 V N -1.195 118.806 119.914 0.146 0.000 2.914 167 V HA 0.449 4.569 4.120 0.000 0.000 0.314 167 V C -0.494 175.631 176.094 0.052 0.000 1.084 167 V CA -1.112 61.223 62.300 0.057 0.000 0.963 167 V CB 1.864 33.699 31.823 0.021 0.000 1.025 167 V HN 0.357 nan 8.190 nan 0.000 0.432 168 D N 1.893 122.258 120.400 -0.058 0.000 2.424 168 D HA 0.397 5.037 4.640 0.000 0.000 0.244 168 D C 0.256 176.365 176.300 -0.320 0.000 1.134 168 D CA 0.213 54.089 54.000 -0.206 0.000 0.881 168 D CB 1.526 42.186 40.800 -0.234 0.000 1.191 168 D HN 0.975 nan 8.370 nan 0.000 0.445 169 A N 1.951 124.467 122.820 -0.506 0.000 2.302 169 A HA 0.407 4.727 4.320 0.000 0.000 0.295 169 A C -0.022 177.071 177.584 -0.819 0.000 1.235 169 A CA -0.730 50.829 52.037 -0.797 0.000 0.876 169 A CB 0.346 18.708 19.000 -1.063 0.000 1.133 169 A HN 0.367 nan 8.150 nan 0.000 0.533 170 V N 3.404 122.964 119.914 -0.590 0.000 2.239 170 V HA 0.248 4.368 4.120 0.000 0.000 0.267 170 V C -0.038 175.983 176.094 -0.122 0.000 1.056 170 V CA -0.119 62.026 62.300 -0.259 0.000 0.830 170 V CB -0.620 31.144 31.823 -0.099 0.000 1.090 170 V HN 0.830 nan 8.190 nan 0.000 0.459 171 F N 0.680 120.636 119.950 0.009 0.000 2.530 171 F HA 0.183 4.710 4.527 0.000 0.000 0.292 171 F C 1.903 177.714 175.800 0.017 0.000 1.109 171 F CA 0.200 58.203 58.000 0.005 0.000 1.450 171 F CB 0.002 39.007 39.000 0.008 0.000 1.114 171 F HN 0.431 nan 8.300 nan 0.000 0.560 172 S N 2.485 118.320 115.700 0.225 0.000 2.509 172 S HA 0.055 4.525 4.470 0.000 0.000 0.287 172 S C -1.608 173.061 174.600 0.115 0.000 1.248 172 S CA -1.081 57.206 58.200 0.146 0.000 1.089 172 S CB 0.565 63.838 63.200 0.121 0.000 0.900 172 S HN -0.101 nan 8.310 nan 0.000 0.496 173 P HA -0.016 nan 4.420 nan 0.000 0.225 173 P C -0.349 177.003 177.300 0.087 0.000 1.148 173 P CA 0.452 63.595 63.100 0.071 0.000 0.779 173 P CB 0.047 31.772 31.700 0.041 0.000 0.780 174 V N 1.092 121.063 119.914 0.095 0.000 2.427 174 V HA 0.138 4.258 4.120 0.000 0.000 0.268 174 V C 1.715 177.882 176.094 0.122 0.000 1.046 174 V CA -0.014 62.356 62.300 0.117 0.000 0.970 174 V CB 0.858 32.743 31.823 0.104 0.000 1.001 174 V HN 0.042 nan 8.190 nan 0.000 0.476 175 R N 3.399 123.988 120.500 0.147 0.000 2.055 175 R HA 0.086 4.426 4.340 0.000 0.000 0.228 175 R C 0.551 176.902 176.300 0.085 0.000 1.143 175 R CA 1.079 57.242 56.100 0.104 0.000 0.945 175 R CB 0.200 30.558 30.300 0.096 0.000 0.841 175 R HN 0.826 nan 8.270 nan 0.000 0.429 176 R N -1.056 119.537 120.500 0.156 0.000 2.707 176 R HA 0.502 4.842 4.340 0.000 0.000 0.272 176 R C -1.328 175.177 176.300 0.342 0.000 1.011 176 R CA -0.788 55.383 56.100 0.119 0.000 0.893 176 R CB 1.678 31.902 30.300 -0.128 0.000 1.233 176 R HN -0.197 nan 8.270 nan 0.000 0.464 177 V N 0.384 120.452 119.914 0.257 0.000 2.815 177 V HA 0.955 5.075 4.120 0.000 0.000 0.314 177 V C -0.627 175.680 176.094 0.355 0.000 1.064 177 V CA -0.422 62.066 62.300 0.313 0.000 0.952 177 V CB 1.797 33.709 31.823 0.148 0.000 1.020 177 V HN 1.038 nan 8.190 nan 0.000 0.439 178 A N 3.804 126.888 122.820 0.440 0.000 2.512 178 A HA 0.811 5.131 4.320 0.000 0.000 0.294 178 A C -1.217 176.666 177.584 0.498 0.000 1.054 178 A CA -0.490 51.822 52.037 0.459 0.000 0.756 178 A CB 1.141 20.440 19.000 0.498 0.000 1.293 178 A HN 1.223 nan 8.150 nan 0.000 0.395 179 F N 0.759 120.793 119.950 0.140 0.000 2.565 179 F HA 0.848 5.375 4.527 0.000 0.000 0.313 179 F C -0.473 175.380 175.800 0.089 0.000 1.091 179 F CA -0.899 57.166 58.000 0.108 0.000 0.915 179 F CB 1.785 40.834 39.000 0.081 0.000 1.208 179 F HN 0.458 nan 8.300 nan 0.000 0.453 180 Q N 2.980 122.776 119.800 -0.005 0.000 2.365 180 Q HA 0.508 4.848 4.340 0.000 0.000 0.269 180 Q C -1.213 174.732 176.000 -0.092 0.000 1.061 180 Q CA -1.137 54.593 55.803 -0.121 0.000 0.816 180 Q CB 3.166 31.895 28.738 -0.015 0.000 1.325 180 Q HN 0.711 nan 8.270 nan 0.000 0.446 181 V N 2.453 122.285 119.914 -0.136 0.000 2.235 181 V HA 0.130 4.250 4.120 0.000 0.000 0.266 181 V C -0.076 175.993 176.094 -0.042 0.000 1.055 181 V CA -0.515 61.747 62.300 -0.063 0.000 0.844 181 V CB 0.526 32.305 31.823 -0.074 0.000 1.097 181 V HN 0.710 nan 8.190 nan 0.000 0.453 182 E N 2.257 122.446 120.200 -0.020 0.000 2.277 182 E HA 0.418 4.768 4.350 0.000 0.000 0.274 182 E C -0.960 175.637 176.600 -0.006 0.000 1.022 182 E CA -0.919 55.472 56.400 -0.015 0.000 0.853 182 E CB 1.193 30.888 29.700 -0.008 0.000 1.086 182 E HN 0.537 nan 8.360 nan 0.000 0.397 183 D N 1.901 122.296 120.400 -0.008 0.000 2.414 183 D HA 0.062 4.702 4.640 0.000 0.000 0.242 183 D C -0.209 176.091 176.300 0.001 0.000 1.129 183 D CA 0.132 54.130 54.000 -0.004 0.000 0.885 183 D CB 1.374 42.170 40.800 -0.007 0.000 1.198 183 D HN 0.440 nan 8.370 nan 0.000 0.437 184 T N -0.177 114.379 114.554 0.005 0.000 2.893 184 T HA 0.522 4.872 4.350 0.000 0.000 0.291 184 T C -1.068 173.635 174.700 0.006 0.000 1.028 184 T CA -1.143 60.961 62.100 0.006 0.000 0.995 184 T CB 1.114 69.988 68.868 0.010 0.000 1.051 184 T HN 0.461 nan 8.240 nan 0.000 0.470 185 R N 3.203 123.706 120.500 0.005 0.000 2.265 185 R HA 0.733 5.073 4.340 0.000 0.000 0.328 185 R C -1.372 174.932 176.300 0.007 0.000 0.969 185 R CA -0.738 55.365 56.100 0.005 0.000 0.832 185 R CB 0.486 30.788 30.300 0.003 0.000 1.139 185 R HN 0.355 nan 8.270 nan 0.000 0.457 186 L N 4.284 125.512 121.223 0.009 0.000 2.353 186 L HA 0.480 4.820 4.340 0.000 0.000 0.270 186 L C 1.160 178.036 176.870 0.010 0.000 1.003 186 L CA 0.461 55.308 54.840 0.011 0.000 0.862 186 L CB 1.618 43.686 42.059 0.015 0.000 1.221 186 L HN 1.011 nan 8.230 nan 0.000 0.430 187 G N 2.710 111.515 108.800 0.008 0.000 2.723 187 G HA2 -0.484 3.476 3.960 0.000 0.000 0.356 187 G HA3 -0.484 3.476 3.960 0.000 0.000 0.356 187 G C 0.919 175.822 174.900 0.006 0.000 1.164 187 G CA 1.347 46.451 45.100 0.007 0.000 0.939 187 G HN 0.640 nan 8.290 nan 0.000 0.570 188 Q N 0.414 120.218 119.800 0.007 0.000 1.891 188 Q HA 0.145 4.485 4.340 0.000 0.000 0.214 188 Q C 1.722 177.725 176.000 0.005 0.000 0.995 188 Q CA 1.591 57.398 55.803 0.006 0.000 0.866 188 Q CB -0.239 28.503 28.738 0.007 0.000 0.931 188 Q HN 0.516 nan 8.270 nan 0.000 0.422 189 R N 0.978 121.482 120.500 0.006 0.000 2.349 189 R HA 0.243 4.583 4.340 0.000 0.000 0.299 189 R C 0.748 177.050 176.300 0.003 0.000 1.027 189 R CA 0.428 56.530 56.100 0.004 0.000 0.958 189 R CB 1.052 31.354 30.300 0.004 0.000 1.047 189 R HN 0.595 nan 8.270 nan 0.000 0.468 190 T N -0.565 113.989 114.554 0.000 0.000 2.894 190 T HA -0.029 4.321 4.350 0.000 0.000 0.258 190 T C 0.155 174.854 174.700 -0.002 0.000 1.043 190 T CA 0.270 62.370 62.100 -0.000 0.000 1.141 190 T CB -0.036 68.830 68.868 -0.003 0.000 0.873 190 T HN 0.508 nan 8.240 nan 0.000 0.449 191 D N 3.058 123.455 120.400 -0.006 0.000 2.402 191 D HA 0.259 4.899 4.640 0.000 0.000 0.268 191 D C -0.272 176.024 176.300 -0.005 0.000 1.294 191 D CA 0.481 54.474 54.000 -0.011 0.000 0.945 191 D CB 0.177 40.965 40.800 -0.019 0.000 1.112 191 D HN 0.403 nan 8.370 nan 0.000 0.517 192 L N 1.530 122.752 121.223 -0.001 0.000 2.505 192 L HA 0.280 4.620 4.340 0.000 0.000 0.259 192 L C -0.910 175.970 176.870 0.016 0.000 0.952 192 L CA -1.138 53.709 54.840 0.012 0.000 0.840 192 L CB 2.289 44.359 42.059 0.019 0.000 1.358 192 L HN -0.003 nan 8.230 nan 0.000 0.409 193 D N 1.728 122.148 120.400 0.034 0.000 2.233 193 D HA 0.401 5.041 4.640 0.000 0.000 0.240 193 D C -0.490 175.844 176.300 0.056 0.000 1.074 193 D CA -0.301 53.725 54.000 0.044 0.000 0.838 193 D CB 2.024 42.864 40.800 0.067 0.000 1.124 193 D HN 0.247 nan 8.370 nan 0.000 0.475 194 K N 2.494 122.919 120.400 0.041 0.000 2.367 194 K HA 0.424 4.744 4.320 0.000 0.000 0.263 194 K C -1.475 175.154 176.600 0.048 0.000 1.000 194 K CA -0.803 55.507 56.287 0.037 0.000 0.891 194 K CB 0.583 33.094 32.500 0.018 0.000 1.117 194 K HN 0.244 nan 8.250 nan 0.000 0.443 195 L N 4.768 126.031 121.223 0.067 0.000 2.265 195 L HA 0.477 4.817 4.340 0.000 0.000 0.289 195 L C -0.889 176.027 176.870 0.077 0.000 1.033 195 L CA 0.307 55.209 54.840 0.104 0.000 0.814 195 L CB 1.319 43.467 42.059 0.149 0.000 1.203 195 L HN 0.773 nan 8.230 nan 0.000 0.423 196 T N 4.948 119.563 114.554 0.102 0.000 2.840 196 T HA 0.658 5.008 4.350 0.000 0.000 0.287 196 T C -0.789 174.018 174.700 0.178 0.000 0.991 196 T CA -0.713 61.441 62.100 0.090 0.000 0.964 196 T CB 0.565 69.462 68.868 0.047 0.000 0.954 196 T HN 0.539 nan 8.240 nan 0.000 0.438 197 L N 3.024 124.359 121.223 0.188 0.000 2.325 197 L HA 0.705 5.045 4.340 0.000 0.000 0.281 197 L C 0.047 177.061 176.870 0.240 0.000 1.004 197 L CA -1.418 53.562 54.840 0.234 0.000 0.823 197 L CB 1.523 43.666 42.059 0.140 0.000 1.236 197 L HN 0.650 nan 8.230 nan 0.000 0.415 198 R N 3.099 123.739 120.500 0.232 0.000 2.229 198 R HA 0.746 5.086 4.340 0.000 0.000 0.328 198 R C -1.158 175.096 176.300 -0.077 0.000 1.009 198 R CA -0.629 55.511 56.100 0.068 0.000 0.864 198 R CB 1.298 31.626 30.300 0.047 0.000 1.085 198 R HN 0.416 nan 8.270 nan 0.000 0.453 199 I N 2.151 122.659 120.570 -0.102 0.000 2.530 199 I HA 0.391 4.561 4.170 0.000 0.000 0.297 199 I C -0.389 175.652 176.117 -0.127 0.000 1.011 199 I CA -0.556 60.772 61.300 0.047 0.000 1.107 199 I CB 1.311 39.398 38.000 0.144 0.000 1.285 199 I HN 0.484 nan 8.210 nan 0.000 0.436 200 W N 3.750 125.115 121.300 0.109 0.000 2.689 200 W HA 0.675 5.335 4.660 0.000 0.000 0.340 200 W C -0.813 175.749 176.519 0.071 0.000 1.060 200 W CA -0.588 56.790 57.345 0.055 0.000 1.218 200 W CB 2.496 31.918 29.460 -0.063 0.000 1.410 200 W HN 0.269 nan 8.180 nan 0.000 0.528 201 T N 0.342 115.057 114.554 0.268 0.000 2.956 201 T HA 0.008 4.358 4.350 0.000 0.000 0.312 201 T C 0.745 175.526 174.700 0.136 0.000 1.151 201 T CA -0.614 61.590 62.100 0.173 0.000 1.024 201 T CB 1.966 70.915 68.868 0.134 0.000 1.140 201 T HN 0.478 nan 8.240 nan 0.000 0.473 202 D N 0.855 121.316 120.400 0.101 0.000 2.311 202 D HA -0.011 4.629 4.640 0.000 0.000 0.212 202 D C 1.505 177.838 176.300 0.056 0.000 0.972 202 D CA 1.493 55.537 54.000 0.074 0.000 0.887 202 D CB -0.112 40.722 40.800 0.055 0.000 0.915 202 D HN 1.016 nan 8.370 nan 0.000 0.497 203 G N -0.300 108.532 108.800 0.054 0.000 2.391 203 G HA2 -0.320 3.640 3.960 0.000 0.000 0.204 203 G HA3 -0.320 3.640 3.960 0.000 0.000 0.204 203 G C 1.157 176.060 174.900 0.005 0.000 1.012 203 G CA 0.651 45.772 45.100 0.035 0.000 0.651 203 G HN 0.376 nan 8.290 nan 0.000 0.494 204 S N -0.157 115.532 115.700 -0.018 0.000 2.380 204 S HA 0.001 4.471 4.470 0.000 0.000 0.229 204 S C 1.669 176.240 174.600 -0.048 0.000 1.050 204 S CA 3.157 61.315 58.200 -0.070 0.000 1.100 204 S CB -0.519 62.627 63.200 -0.090 0.000 0.984 204 S HN 1.805 nan 8.310 nan 0.000 0.434 205 V N -2.380 117.526 119.914 -0.012 0.000 3.302 205 V HA 0.793 4.913 4.120 0.000 0.000 0.304 205 V C 0.153 176.268 176.094 0.035 0.000 1.209 205 V CA -0.490 61.813 62.300 0.005 0.000 1.032 205 V CB 1.168 32.995 31.823 0.007 0.000 1.219 205 V HN 0.220 nan 8.190 nan 0.000 0.469 206 T N -0.645 113.939 114.554 0.050 0.000 2.942 206 T HA 0.585 4.935 4.350 0.000 0.000 0.289 206 T C -2.096 172.676 174.700 0.120 0.000 1.044 206 T CA -1.573 60.573 62.100 0.077 0.000 1.023 206 T CB 1.708 70.617 68.868 0.068 0.000 1.123 206 T HN 0.662 nan 8.240 nan 0.000 0.512 207 P HA -0.084 nan 4.420 nan 0.000 0.214 207 P C 1.629 179.157 177.300 0.380 0.000 1.163 207 P CA 0.648 63.918 63.100 0.283 0.000 0.889 207 P CB 0.022 31.936 31.700 0.356 0.000 0.790 208 L N 0.179 121.698 121.223 0.492 0.000 1.990 208 L HA -0.219 4.121 4.340 0.000 0.000 0.213 208 L C 2.182 179.159 176.870 0.178 0.000 1.072 208 L CA 1.995 57.117 54.840 0.471 0.000 0.755 208 L CB -1.411 40.836 42.059 0.314 0.000 0.889 208 L HN -0.032 nan 8.230 nan 0.000 0.432 209 E N -0.635 119.633 120.200 0.113 0.000 2.049 209 E HA -0.324 4.026 4.350 0.000 0.000 0.198 209 E C 2.108 178.721 176.600 0.021 0.000 1.007 209 E CA 1.424 57.853 56.400 0.048 0.000 0.809 209 E CB -0.387 29.335 29.700 0.037 0.000 0.749 209 E HN 0.676 nan 8.360 nan 0.000 0.450 210 A N 1.544 124.383 122.820 0.031 0.000 1.859 210 A HA -0.247 4.073 4.320 0.000 0.000 0.218 210 A C 2.185 179.742 177.584 -0.046 0.000 1.209 210 A CA 1.791 53.830 52.037 0.003 0.000 0.639 210 A CB -0.960 18.055 19.000 0.025 0.000 0.835 210 A HN 0.303 nan 8.150 nan 0.000 0.450 211 L N 0.682 121.841 121.223 -0.106 0.000 2.021 211 L HA -0.252 4.088 4.340 0.000 0.000 0.215 211 L C 1.794 178.593 176.870 -0.119 0.000 1.074 211 L CA 2.747 57.465 54.840 -0.203 0.000 0.760 211 L CB -1.655 40.115 42.059 -0.482 0.000 0.889 211 L HN 0.519 nan 8.230 nan 0.000 0.433 212 N N -0.665 117.989 118.700 -0.075 0.000 2.069 212 N HA -0.224 4.516 4.740 0.000 0.000 0.191 212 N C 1.744 177.218 175.510 -0.060 0.000 1.031 212 N CA 1.861 54.872 53.050 -0.065 0.000 0.852 212 N CB -0.249 38.210 38.487 -0.047 0.000 1.018 212 N HN 0.554 nan 8.380 nan 0.000 0.423 213 Q N 0.316 120.088 119.800 -0.047 0.000 2.096 213 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 213 Q C 2.195 178.166 176.000 -0.048 0.000 0.982 213 Q CA 1.507 57.284 55.803 -0.043 0.000 0.850 213 Q CB -0.260 28.461 28.738 -0.029 0.000 0.901 213 Q HN 0.446 nan 8.270 nan 0.000 0.422 214 A N 1.206 123.996 122.820 -0.050 0.000 1.849 214 A HA -0.215 4.105 4.320 0.000 0.000 0.217 214 A C 2.436 179.991 177.584 -0.048 0.000 1.202 214 A CA 2.151 54.160 52.037 -0.046 0.000 0.629 214 A CB -1.429 17.533 19.000 -0.063 0.000 0.834 214 A HN 0.384 nan 8.150 nan 0.000 0.447 215 V N -1.934 117.945 119.914 -0.058 0.000 2.453 215 V HA -0.261 3.859 4.120 0.000 0.000 0.252 215 V C 2.033 178.093 176.094 -0.056 0.000 1.068 215 V CA 2.796 65.066 62.300 -0.050 0.000 1.070 215 V CB -0.812 30.979 31.823 -0.054 0.000 0.664 215 V HN 0.512 nan 8.190 nan 0.000 0.461 216 E N 0.642 120.801 120.200 -0.069 0.000 2.047 216 E HA -0.077 4.273 4.350 0.000 0.000 0.191 216 E C 2.212 178.740 176.600 -0.121 0.000 0.987 216 E CA 1.962 58.310 56.400 -0.087 0.000 0.799 216 E CB -0.313 29.338 29.700 -0.082 0.000 0.752 216 E HN 0.763 nan 8.360 nan 0.000 0.449 217 I N 0.841 121.340 120.570 -0.119 0.000 2.248 217 I HA -0.294 3.876 4.170 0.000 0.000 0.248 217 I C 2.544 178.534 176.117 -0.212 0.000 1.107 217 I CA 0.678 61.857 61.300 -0.202 0.000 1.373 217 I CB -0.327 37.620 38.000 -0.088 0.000 1.055 217 I HN 0.100 nan 8.210 nan 0.000 0.418 218 L N 0.914 122.112 121.223 -0.042 0.000 2.005 218 L HA -0.171 4.169 4.340 0.000 0.000 0.207 218 L C 2.685 179.575 176.870 0.033 0.000 1.072 218 L CA 1.743 56.617 54.840 0.056 0.000 0.744 218 L CB -0.641 41.445 42.059 0.045 0.000 0.895 218 L HN 0.042 nan 8.230 nan 0.000 0.433 219 R N -0.345 120.135 120.500 -0.032 0.000 2.094 219 R HA -0.216 4.124 4.340 0.000 0.000 0.239 219 R C 2.169 178.413 176.300 -0.094 0.000 1.137 219 R CA 2.171 58.244 56.100 -0.045 0.000 0.943 219 R CB -0.288 29.971 30.300 -0.068 0.000 0.850 219 R HN 0.516 nan 8.270 nan 0.000 0.433 220 E N -1.052 119.034 120.200 -0.191 0.000 2.171 220 E HA -0.231 4.119 4.350 0.000 0.000 0.197 220 E C 1.915 178.279 176.600 -0.393 0.000 0.997 220 E CA 1.195 57.392 56.400 -0.338 0.000 0.810 220 E CB -0.127 29.355 29.700 -0.364 0.000 0.738 220 E HN 0.508 nan 8.360 nan 0.000 0.467 221 H N -0.261 118.788 119.070 -0.034 0.000 2.436 221 H HA 0.020 4.576 4.556 0.000 0.000 0.294 221 H C 1.914 177.306 175.328 0.107 0.000 1.048 221 H CA 0.515 56.664 56.048 0.168 0.000 1.353 221 H CB 0.090 29.962 29.762 0.184 0.000 1.414 221 H HN 0.082 nan 8.280 nan 0.000 0.536 222 L N 1.227 122.594 121.223 0.239 0.000 2.362 222 L HA -0.073 4.267 4.340 0.000 0.000 0.219 222 L C 2.023 179.078 176.870 0.308 0.000 1.134 222 L CA 1.499 56.563 54.840 0.373 0.000 0.807 222 L CB -1.164 41.022 42.059 0.210 0.000 0.927 222 L HN 0.376 nan 8.230 nan 0.000 0.447 223 T N -5.282 109.285 114.554 0.022 0.000 3.043 223 T HA -0.118 4.232 4.350 0.000 0.000 0.263 223 T C 1.607 176.273 174.700 -0.056 0.000 1.094 223 T CA 0.178 62.245 62.100 -0.054 0.000 1.127 223 T CB -0.440 68.300 68.868 -0.212 0.000 0.905 223 T HN 0.089 nan 8.240 nan 0.000 0.490 224 Y N 0.690 120.962 120.300 -0.047 0.000 2.680 224 Y HA 0.273 4.823 4.550 0.000 0.000 0.303 224 Y C 0.857 176.599 175.900 -0.264 0.000 1.166 224 Y CA -0.975 57.023 58.100 -0.169 0.000 1.344 224 Y CB -1.085 37.231 38.460 -0.240 0.000 1.002 224 Y HN 0.306 nan 8.280 nan 0.000 0.537 225 F N -2.013 118.023 119.950 0.143 0.000 2.645 225 F HA 0.078 4.605 4.527 0.000 0.000 0.300 225 F C 2.115 177.951 175.800 0.060 0.000 1.115 225 F CA 0.084 58.137 58.000 0.089 0.000 1.355 225 F CB 0.030 39.068 39.000 0.063 0.000 1.026 225 F HN -0.053 nan 8.300 nan 0.000 0.536 226 S N 1.215 117.023 115.700 0.181 0.000 2.325 226 S HA -0.103 4.367 4.470 0.000 0.000 0.213 226 S C 0.878 175.534 174.600 0.093 0.000 1.031 226 S CA 0.636 58.906 58.200 0.117 0.000 0.984 226 S CB -0.552 62.693 63.200 0.073 0.000 0.939 226 S HN 0.522 nan 8.310 nan 0.000 0.438 227 N N 2.583 121.330 118.700 0.078 0.000 2.469 227 N HA 0.365 5.105 4.740 0.000 0.000 0.239 227 N C -2.810 172.735 175.510 0.058 0.000 1.053 227 N CA -1.230 51.855 53.050 0.059 0.000 0.937 227 N CB 0.670 39.185 38.487 0.046 0.000 1.163 227 N HN 0.223 nan 8.380 nan 0.000 0.509 228 P HA 0.083 nan 4.420 nan 0.000 0.271 228 P C -0.503 176.820 177.300 0.038 0.000 1.244 228 P CA -0.061 63.071 63.100 0.053 0.000 0.793 228 P CB 0.582 32.311 31.700 0.049 0.000 0.984 229 Q N 0.000 119.820 119.800 0.034 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 229 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481