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 1moz_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNIFSSMFDK LWGSNKELRI LILGLDGAGK TTILYRLQIG EVVTTKPTIG DATA SEQUENCE FNVETLSYKN LKLNVWDLGX XXXIRPYWRC YYADTAAVIF VVDSTDKDRM DATA SEQUENCE STASKELHLM LQEEELQDAA LLVFANKQDQ PGALSASEVS KELNLVELKD DATA SEQUENCE RSWSIVASSA IKGEGITEGL DWLIDVIKEE QL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.967 174.900 0.112 0.000 0.946 2 G CA 0.000 45.185 45.100 0.143 0.000 0.502 3 N N 0.128 118.853 118.700 0.040 0.000 2.396 3 N HA 0.067 4.807 4.740 -0.001 0.000 0.180 3 N C 1.996 177.504 175.510 -0.002 0.000 1.028 3 N CA 0.346 53.417 53.050 0.034 0.000 0.893 3 N CB 0.066 38.567 38.487 0.024 0.000 0.967 3 N HN 0.384 nan 8.380 nan 0.000 0.440 4 I N 0.248 120.766 120.570 -0.086 0.000 2.226 4 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 4 I C 1.452 177.496 176.117 -0.121 0.000 1.100 4 I CA 1.069 62.276 61.300 -0.154 0.000 1.374 4 I CB -0.224 37.608 38.000 -0.279 0.000 1.057 4 I HN 0.067 nan 8.210 nan 0.000 0.413 5 F N 1.205 121.131 119.950 -0.040 0.000 2.134 5 F HA -0.248 4.279 4.527 -0.001 0.000 0.299 5 F C 3.037 178.820 175.800 -0.028 0.000 1.097 5 F CA 1.653 59.626 58.000 -0.045 0.000 1.264 5 F CB -1.146 37.871 39.000 0.028 0.000 1.001 5 F HN 0.148 nan 8.300 nan 0.000 0.479 6 S N -1.172 114.609 115.700 0.135 0.000 2.382 6 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 6 S C 2.170 176.838 174.600 0.112 0.000 1.027 6 S CA 1.531 59.718 58.200 -0.021 0.000 0.991 6 S CB -0.817 62.390 63.200 0.011 0.000 0.823 6 S HN 0.244 nan 8.310 nan 0.000 0.469 7 S N 1.643 117.387 115.700 0.073 0.000 2.402 7 S HA 0.091 4.560 4.470 -0.001 0.000 0.229 7 S C 1.889 176.513 174.600 0.040 0.000 1.021 7 S CA 1.552 59.787 58.200 0.059 0.000 0.974 7 S CB -0.445 62.761 63.200 0.011 0.000 0.800 7 S HN 0.556 nan 8.310 nan 0.000 0.484 8 M N -0.174 119.414 119.600 -0.020 0.000 2.099 8 M HA -0.001 4.478 4.480 -0.001 0.000 0.262 8 M C 1.427 177.658 176.300 -0.115 0.000 1.067 8 M CA 1.450 56.677 55.300 -0.122 0.000 1.124 8 M CB -0.505 31.947 32.600 -0.245 0.000 1.353 8 M HN 0.224 nan 8.290 nan 0.000 0.410 9 F N 0.884 120.868 119.950 0.058 0.000 2.604 9 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 9 F C 1.815 177.748 175.800 0.223 0.000 1.131 9 F CA 0.852 58.914 58.000 0.104 0.000 1.457 9 F CB -0.619 38.387 39.000 0.009 0.000 1.095 9 F HN 0.158 nan 8.300 nan 0.000 0.574 10 D N 0.087 120.700 120.400 0.355 0.000 2.348 10 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 10 D C 1.774 178.231 176.300 0.260 0.000 0.970 10 D CA 0.671 54.861 54.000 0.315 0.000 0.889 10 D CB -0.165 40.751 40.800 0.194 0.000 0.912 10 D HN 0.314 nan 8.370 nan 0.000 0.524 11 K N 0.064 120.577 120.400 0.189 0.000 2.486 11 K HA 0.084 4.403 4.320 -0.001 0.000 0.194 11 K C 1.470 178.164 176.600 0.157 0.000 1.033 11 K CA 0.231 56.599 56.287 0.136 0.000 1.004 11 K CB 0.386 32.920 32.500 0.056 0.000 0.798 11 K HN 0.182 nan 8.250 nan 0.000 0.495 12 L N 0.151 121.509 121.223 0.225 0.000 2.628 12 L HA 0.133 4.473 4.340 -0.001 0.000 0.229 12 L C 0.507 177.498 176.870 0.202 0.000 1.137 12 L CA -0.464 54.489 54.840 0.188 0.000 0.909 12 L CB -0.001 42.187 42.059 0.215 0.000 1.137 12 L HN 0.300 nan 8.230 nan 0.000 0.470 13 W N 1.464 122.813 121.300 0.081 0.000 2.253 13 W HA 0.313 4.973 4.660 -0.001 0.000 0.322 13 W C 0.764 177.304 176.519 0.035 0.000 1.342 13 W CA 1.164 58.541 57.345 0.054 0.000 1.218 13 W CB 1.089 30.581 29.460 0.052 0.000 1.205 13 W HN 0.236 nan 8.180 nan 0.000 0.551 14 G N 2.698 111.095 108.800 -0.672 0.000 2.380 14 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.197 14 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.197 14 G C 0.176 174.897 174.900 -0.297 0.000 1.001 14 G CA -0.047 44.792 45.100 -0.434 0.000 0.668 14 G HN 0.958 nan 8.290 nan 0.000 0.483 15 S N 1.354 116.914 115.700 -0.234 0.000 2.558 15 S HA 0.268 4.737 4.470 -0.001 0.000 0.293 15 S C 1.239 175.731 174.600 -0.181 0.000 1.292 15 S CA 0.785 58.896 58.200 -0.149 0.000 1.063 15 S CB 0.901 64.045 63.200 -0.093 0.000 0.831 15 S HN 0.987 nan 8.310 nan 0.000 0.499 16 N N 0.786 119.413 118.700 -0.122 0.000 2.571 16 N HA 0.153 4.893 4.740 -0.001 0.000 0.189 16 N C -0.007 175.447 175.510 -0.093 0.000 1.154 16 N CA 0.747 53.730 53.050 -0.111 0.000 0.907 16 N CB -0.494 37.949 38.487 -0.074 0.000 0.977 16 N HN 0.995 nan 8.380 nan 0.000 0.449 17 K N 0.418 120.766 120.400 -0.086 0.000 2.543 17 K HA 0.292 4.612 4.320 -0.001 0.000 0.255 17 K C -0.846 175.725 176.600 -0.049 0.000 0.934 17 K CA -0.828 55.426 56.287 -0.056 0.000 0.810 17 K CB 0.500 32.985 32.500 -0.026 0.000 1.315 17 K HN 0.326 nan 8.250 nan 0.000 0.433 18 E N 1.731 121.910 120.200 -0.036 0.000 2.608 18 E HA 0.057 4.407 4.350 -0.001 0.000 0.259 18 E C -0.168 176.441 176.600 0.016 0.000 0.951 18 E CA 0.167 56.560 56.400 -0.012 0.000 0.945 18 E CB 0.261 29.966 29.700 0.010 0.000 0.916 18 E HN 0.457 nan 8.360 nan 0.000 0.477 19 L N 2.912 124.152 121.223 0.028 0.000 2.343 19 L HA 0.475 4.815 4.340 -0.001 0.000 0.275 19 L C 0.405 177.311 176.870 0.060 0.000 1.056 19 L CA -0.557 54.310 54.840 0.046 0.000 0.804 19 L CB 1.163 43.254 42.059 0.053 0.000 1.203 19 L HN 0.427 nan 8.230 nan 0.000 0.440 20 R N 2.594 123.137 120.500 0.072 0.000 2.621 20 R HA 0.730 5.070 4.340 -0.001 0.000 0.292 20 R C -1.559 174.780 176.300 0.066 0.000 0.969 20 R CA -0.497 55.651 56.100 0.079 0.000 0.887 20 R CB 1.550 31.929 30.300 0.131 0.000 1.180 20 R HN 0.587 nan 8.270 nan 0.000 0.450 21 I N 5.351 125.940 120.570 0.032 0.000 2.498 21 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 21 I C -0.785 175.309 176.117 -0.038 0.000 1.032 21 I CA -0.944 60.366 61.300 0.016 0.000 1.073 21 I CB 2.176 40.194 38.000 0.029 0.000 1.251 21 I HN 0.430 nan 8.210 nan 0.000 0.426 22 L N 6.697 127.881 121.223 -0.066 0.000 2.287 22 L HA 0.554 4.893 4.340 -0.001 0.000 0.287 22 L C -0.515 176.227 176.870 -0.213 0.000 1.022 22 L CA -0.547 54.169 54.840 -0.208 0.000 0.814 22 L CB 1.588 43.496 42.059 -0.252 0.000 1.217 22 L HN 0.449 nan 8.230 nan 0.000 0.420 23 I N 5.110 125.524 120.570 -0.261 0.000 2.291 23 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 23 I C -0.253 175.671 176.117 -0.322 0.000 1.050 23 I CA -0.041 61.144 61.300 -0.191 0.000 1.245 23 I CB 0.718 38.648 38.000 -0.116 0.000 1.405 23 I HN 0.433 nan 8.210 nan 0.000 0.478 24 L N 5.389 126.466 121.223 -0.243 0.000 2.283 24 L HA 0.999 5.338 4.340 -0.001 0.000 0.259 24 L C 0.225 176.955 176.870 -0.233 0.000 1.027 24 L CA -0.751 53.914 54.840 -0.292 0.000 0.828 24 L CB 2.241 44.134 42.059 -0.277 0.000 1.380 24 L HN 0.718 nan 8.230 nan 0.000 0.425 25 G N 0.116 108.803 108.800 -0.189 0.000 2.361 25 G HA2 0.273 4.233 3.960 -0.001 0.000 0.305 25 G HA3 0.273 4.233 3.960 -0.001 0.000 0.305 25 G C -1.909 172.919 174.900 -0.119 0.000 1.367 25 G CA -1.128 43.760 45.100 -0.354 0.000 0.951 25 G HN 0.204 nan 8.290 nan 0.000 0.615 26 L N 2.168 123.343 121.223 -0.080 0.000 2.483 26 L HA 0.224 4.564 4.340 -0.001 0.000 0.276 26 L C 1.364 178.222 176.870 -0.019 0.000 1.213 26 L CA -0.463 54.382 54.840 0.009 0.000 0.843 26 L CB 0.102 42.177 42.059 0.027 0.000 1.107 26 L HN 0.776 nan 8.230 nan 0.000 0.487 27 D N 0.987 121.402 120.400 0.024 0.000 2.390 27 D HA 0.116 4.756 4.640 -0.001 0.000 0.236 27 D C 1.002 177.295 176.300 -0.011 0.000 1.189 27 D CA 0.475 54.482 54.000 0.012 0.000 0.887 27 D CB 0.653 41.478 40.800 0.040 0.000 1.198 27 D HN 0.762 nan 8.370 nan 0.000 0.444 28 G N 0.579 109.366 108.800 -0.022 0.000 2.267 28 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.257 28 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.257 28 G C 1.157 176.029 174.900 -0.047 0.000 0.998 28 G CA 0.981 46.064 45.100 -0.029 0.000 0.620 28 G HN 1.036 nan 8.290 nan 0.000 0.529 29 A N 0.023 122.802 122.820 -0.067 0.000 2.076 29 A HA 0.428 4.748 4.320 -0.001 0.000 0.220 29 A C 2.776 180.309 177.584 -0.085 0.000 1.160 29 A CA 2.472 54.455 52.037 -0.091 0.000 0.653 29 A CB -0.599 18.307 19.000 -0.157 0.000 0.801 29 A HN 2.620 nan 8.150 nan 0.000 0.455 30 G N -1.538 107.216 108.800 -0.077 0.000 2.135 30 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.183 30 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.183 30 G C 0.698 175.555 174.900 -0.073 0.000 1.004 30 G CA 0.599 45.653 45.100 -0.076 0.000 0.677 30 G HN 0.482 nan 8.290 nan 0.000 0.512 31 K N -0.220 120.137 120.400 -0.072 0.000 2.002 31 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 31 K C 2.668 179.251 176.600 -0.028 0.000 1.048 31 K CA 1.983 58.234 56.287 -0.060 0.000 0.930 31 K CB -0.387 32.059 32.500 -0.090 0.000 0.714 31 K HN 0.319 nan 8.250 nan 0.000 0.438 32 T N 0.840 115.383 114.554 -0.018 0.000 2.624 32 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 32 T C 1.968 176.706 174.700 0.063 0.000 1.041 32 T CA 2.078 64.200 62.100 0.037 0.000 1.159 32 T CB -0.629 68.218 68.868 -0.034 0.000 0.863 32 T HN 0.296 nan 8.240 nan 0.000 0.434 33 T N 2.203 116.742 114.554 -0.024 0.000 2.597 33 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 33 T C 1.951 176.655 174.700 0.006 0.000 1.053 33 T CA 1.456 63.539 62.100 -0.027 0.000 1.165 33 T CB -0.598 68.232 68.868 -0.064 0.000 0.863 33 T HN 0.343 nan 8.240 nan 0.000 0.427 34 I N 0.401 120.948 120.570 -0.037 0.000 2.194 34 I HA -0.197 3.973 4.170 -0.001 0.000 0.246 34 I C 2.389 178.477 176.117 -0.048 0.000 1.093 34 I CA 1.086 62.345 61.300 -0.068 0.000 1.355 34 I CB -0.458 37.501 38.000 -0.069 0.000 1.046 34 I HN 0.188 nan 8.210 nan 0.000 0.413 35 L N 0.138 121.365 121.223 0.007 0.000 2.012 35 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 35 L C 2.348 179.186 176.870 -0.054 0.000 1.073 35 L CA 2.024 56.847 54.840 -0.028 0.000 0.748 35 L CB -0.729 41.336 42.059 0.010 0.000 0.891 35 L HN 0.127 nan 8.230 nan 0.000 0.431 36 Y N -0.982 119.267 120.300 -0.086 0.000 2.439 36 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 36 Y C 2.643 178.502 175.900 -0.068 0.000 1.130 36 Y CA 1.058 59.119 58.100 -0.066 0.000 1.254 36 Y CB -0.362 38.070 38.460 -0.046 0.000 1.000 36 Y HN 0.178 nan 8.280 nan 0.000 0.554 37 R N 0.792 121.318 120.500 0.044 0.000 2.096 37 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 37 R C 1.837 178.094 176.300 -0.071 0.000 1.127 37 R CA 1.387 57.485 56.100 -0.003 0.000 0.968 37 R CB -0.870 29.399 30.300 -0.051 0.000 0.861 37 R HN 0.370 nan 8.270 nan 0.000 0.440 38 L N 0.126 121.185 121.223 -0.273 0.000 2.079 38 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 38 L C 0.771 177.614 176.870 -0.045 0.000 1.081 38 L CA 1.425 56.011 54.840 -0.422 0.000 0.752 38 L CB -0.501 41.324 42.059 -0.389 0.000 0.896 38 L HN 0.399 nan 8.230 nan 0.000 0.433 39 Q N 0.357 120.134 119.800 -0.039 0.000 2.451 39 Q HA -0.201 4.139 4.340 -0.001 0.000 0.305 39 Q C -0.494 175.515 176.000 0.017 0.000 1.345 39 Q CA 0.690 56.501 55.803 0.014 0.000 0.854 39 Q CB -1.604 27.185 28.738 0.086 0.000 1.162 39 Q HN 0.707 nan 8.270 nan 0.000 0.440 40 I N -5.596 114.949 120.570 -0.043 0.000 3.174 40 I HA 0.863 5.033 4.170 -0.001 0.000 0.313 40 I C 0.938 177.068 176.117 0.021 0.000 1.155 40 I CA -0.500 60.788 61.300 -0.020 0.000 0.977 40 I CB 1.676 39.560 38.000 -0.194 0.000 1.248 40 I HN 0.139 nan 8.210 nan 0.000 0.453 41 G N 2.095 111.008 108.800 0.188 0.000 2.586 41 G HA2 0.083 4.042 3.960 -0.001 0.000 0.308 41 G HA3 0.083 4.042 3.960 -0.001 0.000 0.308 41 G C -0.273 174.641 174.900 0.023 0.000 1.317 41 G CA 0.698 45.893 45.100 0.159 0.000 0.922 41 G HN 1.458 nan 8.290 nan 0.000 0.551 42 E N -1.521 118.675 120.200 -0.006 0.000 2.256 42 E HA 0.763 5.113 4.350 -0.001 0.000 0.267 42 E C 0.126 176.678 176.600 -0.080 0.000 0.892 42 E CA -0.230 56.143 56.400 -0.045 0.000 0.775 42 E CB 1.832 31.518 29.700 -0.024 0.000 1.207 42 E HN 2.225 nan 8.360 nan 0.000 0.420 43 V N -0.950 118.891 119.914 -0.121 0.000 2.513 43 V HA 0.915 5.035 4.120 -0.001 0.000 0.299 43 V C 0.187 176.240 176.094 -0.067 0.000 1.035 43 V CA -0.542 61.675 62.300 -0.138 0.000 0.889 43 V CB 0.608 32.258 31.823 -0.289 0.000 0.988 43 V HN 1.340 nan 8.190 nan 0.000 0.440 44 V N 0.725 120.617 119.914 -0.037 0.000 2.686 44 V HA 0.734 4.854 4.120 -0.001 0.000 0.306 44 V C -0.143 175.952 176.094 0.001 0.000 1.065 44 V CA -0.295 62.001 62.300 -0.007 0.000 0.894 44 V CB 1.421 33.243 31.823 -0.001 0.000 1.004 44 V HN 0.922 nan 8.190 nan 0.000 0.424 45 T N 4.046 118.607 114.554 0.012 0.000 2.845 45 T HA 0.728 5.078 4.350 -0.001 0.000 0.288 45 T C 0.264 174.961 174.700 -0.005 0.000 0.980 45 T CA 0.110 62.213 62.100 0.004 0.000 1.071 45 T CB 1.189 70.066 68.868 0.015 0.000 0.941 45 T HN 1.280 nan 8.240 nan 0.000 0.487 46 T N -1.992 112.546 114.554 -0.025 0.000 2.903 46 T HA 0.775 5.125 4.350 -0.001 0.000 0.299 46 T C -0.617 174.046 174.700 -0.063 0.000 1.093 46 T CA -1.060 61.027 62.100 -0.021 0.000 1.002 46 T CB 1.514 70.387 68.868 0.009 0.000 1.127 46 T HN 0.564 nan 8.240 nan 0.000 0.488 47 K N 2.179 122.561 120.400 -0.030 0.000 2.602 47 K HA 0.563 4.883 4.320 -0.001 0.000 0.201 47 K C -1.471 175.150 176.600 0.036 0.000 1.070 47 K CA -1.486 54.784 56.287 -0.027 0.000 1.026 47 K CB -0.447 32.055 32.500 0.005 0.000 1.534 47 K HN 0.681 nan 8.250 nan 0.000 0.560 48 P HA -0.180 nan 4.420 nan 0.000 0.214 48 P C 0.536 177.919 177.300 0.138 0.000 1.169 48 P CA 1.461 64.634 63.100 0.122 0.000 0.908 48 P CB 0.222 32.041 31.700 0.199 0.000 0.791 49 T N -0.232 114.467 114.554 0.242 0.000 2.889 49 T HA 0.442 4.792 4.350 -0.001 0.000 0.278 49 T C 0.156 174.952 174.700 0.160 0.000 0.995 49 T CA -0.496 61.702 62.100 0.162 0.000 0.966 49 T CB 0.914 69.854 68.868 0.120 0.000 1.237 49 T HN -0.133 nan 8.240 nan 0.000 0.591 50 I N 1.181 121.812 120.570 0.102 0.000 2.581 50 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 50 I C 1.140 177.334 176.117 0.129 0.000 1.047 50 I CA 0.229 61.583 61.300 0.091 0.000 1.374 50 I CB 0.225 38.254 38.000 0.048 0.000 1.423 50 I HN 0.875 nan 8.210 nan 0.000 0.549 51 G N 6.065 114.941 108.800 0.125 0.000 2.366 51 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.299 51 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.299 51 G C -0.416 174.652 174.900 0.279 0.000 1.020 51 G CA 0.645 45.836 45.100 0.151 0.000 1.026 51 G HN 0.908 nan 8.290 nan 0.000 0.512 52 F N 0.507 120.503 119.950 0.077 0.000 2.722 52 F HA 0.473 5.000 4.527 -0.001 0.000 0.336 52 F C -1.461 174.401 175.800 0.103 0.000 1.216 52 F CA -1.984 56.084 58.000 0.113 0.000 1.065 52 F CB 1.155 40.222 39.000 0.111 0.000 1.325 52 F HN 0.051 nan 8.300 nan 0.000 0.524 53 N N 5.768 124.262 118.700 -0.342 0.000 2.448 53 N HA 0.522 5.262 4.740 -0.001 0.000 0.279 53 N C -1.496 173.770 175.510 -0.407 0.000 1.025 53 N CA -0.415 52.431 53.050 -0.341 0.000 0.898 53 N CB 2.911 41.344 38.487 -0.091 0.000 1.303 53 N HN 0.278 nan 8.380 nan 0.000 0.495 54 V N 1.260 120.925 119.914 -0.416 0.000 2.435 54 V HA 0.302 4.422 4.120 -0.001 0.000 0.290 54 V C 0.286 176.331 176.094 -0.081 0.000 1.030 54 V CA -0.745 61.428 62.300 -0.213 0.000 0.881 54 V CB 1.887 33.587 31.823 -0.206 0.000 0.983 54 V HN 0.607 nan 8.190 nan 0.000 0.445 55 E N 2.600 122.782 120.200 -0.030 0.000 2.134 55 E HA 0.516 4.866 4.350 -0.001 0.000 0.278 55 E C -0.845 175.734 176.600 -0.034 0.000 0.959 55 E CA -0.288 56.105 56.400 -0.011 0.000 0.783 55 E CB 1.242 30.962 29.700 0.034 0.000 1.095 55 E HN 0.741 nan 8.360 nan 0.000 0.399 56 T N 5.106 119.639 114.554 -0.035 0.000 2.786 56 T HA 0.308 4.658 4.350 -0.001 0.000 0.283 56 T C -1.168 173.493 174.700 -0.065 0.000 0.992 56 T CA -0.660 61.412 62.100 -0.045 0.000 0.954 56 T CB 0.768 69.631 68.868 -0.009 0.000 0.934 56 T HN 0.334 nan 8.240 nan 0.000 0.440 57 L N 3.483 124.652 121.223 -0.091 0.000 2.272 57 L HA 0.688 5.027 4.340 -0.001 0.000 0.289 57 L C -0.139 176.688 176.870 -0.072 0.000 1.032 57 L CA -0.397 54.376 54.840 -0.112 0.000 0.810 57 L CB 1.223 43.180 42.059 -0.170 0.000 1.205 57 L HN 0.586 nan 8.230 nan 0.000 0.422 58 S N 5.367 121.045 115.700 -0.037 0.000 2.448 58 S HA 0.487 4.956 4.470 -0.001 0.000 0.320 58 S C -1.367 173.258 174.600 0.040 0.000 1.071 58 S CA -0.330 57.868 58.200 -0.004 0.000 1.113 58 S CB 0.069 63.268 63.200 -0.002 0.000 0.972 58 S HN 0.537 nan 8.310 nan 0.000 0.465 59 Y N 3.725 123.967 120.300 -0.095 0.000 2.338 59 Y HA 0.463 5.013 4.550 -0.001 0.000 0.333 59 Y C 0.197 176.097 175.900 -0.000 0.000 0.968 59 Y CA -0.501 57.552 58.100 -0.078 0.000 1.123 59 Y CB 0.744 39.105 38.460 -0.166 0.000 1.165 59 Y HN 0.743 nan 8.280 nan 0.000 0.452 60 K N 4.432 124.434 120.400 -0.664 0.000 4.792 60 K HA -0.266 4.054 4.320 -0.001 0.000 0.263 60 K C 0.531 177.134 176.600 0.005 0.000 0.667 60 K CA 1.899 57.942 56.287 -0.407 0.000 0.650 60 K CB -2.078 30.000 32.500 -0.704 0.000 2.199 60 K HN 1.407 nan 8.250 nan 0.000 0.371 61 N N -2.576 116.182 118.700 0.096 0.000 2.993 61 N HA -0.152 4.588 4.740 -0.001 0.000 0.207 61 N C -0.211 175.354 175.510 0.091 0.000 0.916 61 N CA 1.317 54.449 53.050 0.137 0.000 1.033 61 N CB -1.497 37.148 38.487 0.264 0.000 1.028 61 N HN 0.650 nan 8.380 nan 0.000 0.565 62 L N -0.052 121.224 121.223 0.088 0.000 2.323 62 L HA 0.667 5.006 4.340 -0.001 0.000 0.265 62 L C -0.338 176.545 176.870 0.022 0.000 1.012 62 L CA -1.024 53.854 54.840 0.063 0.000 0.820 62 L CB 1.817 43.913 42.059 0.062 0.000 1.334 62 L HN -0.002 nan 8.230 nan 0.000 0.427 63 K N 3.313 123.717 120.400 0.008 0.000 2.471 63 K HA 0.591 4.911 4.320 -0.001 0.000 0.252 63 K C -1.314 175.263 176.600 -0.037 0.000 0.938 63 K CA -0.405 55.881 56.287 -0.001 0.000 0.796 63 K CB 2.559 35.088 32.500 0.047 0.000 1.161 63 K HN 0.467 nan 8.250 nan 0.000 0.425 64 L N 3.047 124.222 121.223 -0.080 0.000 2.305 64 L HA 0.445 4.785 4.340 -0.001 0.000 0.284 64 L C -0.458 176.350 176.870 -0.103 0.000 1.013 64 L CA -0.729 54.047 54.840 -0.107 0.000 0.819 64 L CB 1.316 43.279 42.059 -0.160 0.000 1.227 64 L HN 0.496 nan 8.230 nan 0.000 0.417 65 N N 2.309 120.931 118.700 -0.129 0.000 2.372 65 N HA 0.600 5.340 4.740 -0.001 0.000 0.285 65 N C -1.295 174.075 175.510 -0.233 0.000 1.008 65 N CA -0.524 52.428 53.050 -0.163 0.000 0.880 65 N CB 2.817 41.166 38.487 -0.230 0.000 1.239 65 N HN 0.155 nan 8.380 nan 0.000 0.484 66 V N 2.335 122.156 119.914 -0.155 0.000 2.483 66 V HA 0.637 4.756 4.120 -0.001 0.000 0.297 66 V C -1.155 174.908 176.094 -0.051 0.000 1.027 66 V CA -0.731 61.451 62.300 -0.197 0.000 0.855 66 V CB 0.404 32.159 31.823 -0.113 0.000 0.995 66 V HN 0.796 nan 8.190 nan 0.000 0.424 67 W N 2.633 123.854 121.300 -0.132 0.000 3.217 67 W HA 0.717 5.376 4.660 -0.001 0.000 0.323 67 W C -1.044 175.439 176.519 -0.059 0.000 1.216 67 W CA -1.002 56.284 57.345 -0.098 0.000 1.194 67 W CB 0.672 30.088 29.460 -0.072 0.000 1.397 67 W HN 0.411 nan 8.180 nan 0.000 0.537 68 D N 2.498 123.076 120.400 0.296 0.000 2.341 68 D HA 0.315 4.954 4.640 -0.001 0.000 0.245 68 D C -0.177 176.326 176.300 0.338 0.000 1.106 68 D CA 0.079 54.205 54.000 0.211 0.000 0.905 68 D CB 1.436 42.345 40.800 0.182 0.000 1.202 68 D HN 0.403 nan 8.370 nan 0.000 0.426 69 L N 1.113 122.471 121.223 0.225 0.000 2.322 69 L HA 0.590 4.930 4.340 -0.001 0.000 0.279 69 L C 1.011 178.059 176.870 0.297 0.000 1.036 69 L CA -0.359 54.665 54.840 0.307 0.000 0.807 69 L CB 1.448 43.662 42.059 0.258 0.000 1.226 69 L HN 0.613 nan 8.230 nan 0.000 0.433 76 R N 4.597 124.394 120.500 -1.171 0.000 2.526 76 R HA 0.090 4.430 4.340 -0.001 0.000 0.319 76 R C -0.767 174.957 176.300 -0.961 0.000 0.888 76 R CA 0.142 55.661 56.100 -0.969 0.000 1.127 76 R CB 0.755 30.458 30.300 -0.996 0.000 0.888 76 R HN 0.593 nan 8.270 nan 0.000 0.410 77 P HA -0.220 nan 4.420 nan 0.000 0.225 77 P C 1.060 178.157 177.300 -0.338 0.000 1.141 77 P CA 1.892 64.800 63.100 -0.320 0.000 0.774 77 P CB -0.342 31.236 31.700 -0.203 0.000 0.760 78 Y N -1.457 118.559 120.300 -0.474 0.000 2.421 78 Y HA -0.117 4.433 4.550 -0.001 0.000 0.292 78 Y C 2.216 177.972 175.900 -0.241 0.000 1.136 78 Y CA 1.160 59.056 58.100 -0.340 0.000 1.255 78 Y CB -1.565 36.679 38.460 -0.360 0.000 0.991 78 Y HN -0.030 nan 8.280 nan 0.000 0.552 79 W N 0.112 121.126 121.300 -0.477 0.000 2.409 79 W HA -0.041 4.619 4.660 -0.001 0.000 0.299 79 W C 2.568 178.634 176.519 -0.756 0.000 1.203 79 W CA 1.372 58.413 57.345 -0.508 0.000 1.298 79 W CB -1.348 27.886 29.460 -0.377 0.000 1.127 79 W HN 0.391 nan 8.180 nan 0.000 0.528 80 R N 0.564 120.764 120.500 -0.499 0.000 2.267 80 R HA -0.253 4.086 4.340 -0.001 0.000 0.259 80 R C 2.055 178.060 176.300 -0.492 0.000 1.192 80 R CA 1.931 57.651 56.100 -0.634 0.000 1.013 80 R CB -2.222 28.003 30.300 -0.124 0.000 0.877 80 R HN 0.453 nan 8.270 nan 0.000 0.474 81 C N -1.185 117.866 119.300 -0.414 0.000 2.419 81 C HA -0.027 4.432 4.460 -0.001 0.000 0.281 81 C C 2.021 176.795 174.990 -0.360 0.000 1.336 81 C CA 0.939 59.724 59.018 -0.387 0.000 1.770 81 C CB -1.070 26.365 27.740 -0.509 0.000 1.929 81 C HN 0.749 nan 8.230 nan 0.000 0.509 82 Y N -1.554 118.663 120.300 -0.139 0.000 2.509 82 Y HA 0.178 4.728 4.550 -0.001 0.000 0.270 82 Y C 2.116 178.143 175.900 0.212 0.000 1.103 82 Y CA 0.559 58.707 58.100 0.081 0.000 1.278 82 Y CB -0.750 37.868 38.460 0.263 0.000 1.087 82 Y HN 0.283 nan 8.280 nan 0.000 0.542 83 Y N -0.166 120.328 120.300 0.323 0.000 2.465 83 Y HA -0.154 4.395 4.550 -0.001 0.000 0.289 83 Y C 2.343 178.332 175.900 0.149 0.000 1.150 83 Y CA -0.004 58.231 58.100 0.226 0.000 1.293 83 Y CB -1.490 37.088 38.460 0.197 0.000 0.977 83 Y HN 0.125 nan 8.280 nan 0.000 0.556 84 A N 1.187 124.154 122.820 0.244 0.000 1.834 84 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 84 A C 1.785 179.451 177.584 0.136 0.000 1.203 84 A CA 2.148 54.276 52.037 0.151 0.000 0.621 84 A CB -0.914 18.140 19.000 0.089 0.000 0.841 84 A HN 0.454 nan 8.150 nan 0.000 0.446 85 D N -1.098 119.383 120.400 0.136 0.000 2.340 85 D HA 0.066 4.705 4.640 -0.001 0.000 0.220 85 D C 0.122 176.495 176.300 0.122 0.000 1.039 85 D CA 0.416 54.482 54.000 0.109 0.000 0.866 85 D CB -1.169 39.686 40.800 0.093 0.000 0.913 85 D HN 0.143 nan 8.370 nan 0.000 0.523 86 T N 0.590 115.244 114.554 0.168 0.000 2.831 86 T HA 0.312 4.661 4.350 -0.001 0.000 0.291 86 T C 1.197 175.957 174.700 0.099 0.000 0.981 86 T CA 0.391 62.584 62.100 0.155 0.000 1.174 86 T CB 1.170 70.167 68.868 0.216 0.000 0.929 86 T HN 0.295 nan 8.240 nan 0.000 0.532 87 A N 3.111 125.975 122.820 0.073 0.000 2.115 87 A HA 0.712 5.031 4.320 -0.001 0.000 0.211 87 A C 0.976 178.579 177.584 0.032 0.000 1.169 87 A CA 0.597 52.662 52.037 0.046 0.000 0.787 87 A CB 0.256 19.280 19.000 0.039 0.000 0.858 87 A HN 1.061 nan 8.150 nan 0.000 0.474 88 A N -1.891 120.952 122.820 0.039 0.000 2.549 88 A HA 0.520 4.840 4.320 -0.001 0.000 0.291 88 A C -1.359 176.241 177.584 0.027 0.000 1.034 88 A CA 0.266 52.321 52.037 0.031 0.000 0.655 88 A CB 0.158 19.170 19.000 0.020 0.000 1.299 88 A HN 1.379 nan 8.150 nan 0.000 0.427 89 V N 1.262 121.191 119.914 0.024 0.000 2.656 89 V HA 0.783 4.902 4.120 -0.001 0.000 0.307 89 V C -1.191 174.926 176.094 0.038 0.000 1.051 89 V CA -0.734 61.568 62.300 0.004 0.000 0.893 89 V CB 1.450 33.255 31.823 -0.030 0.000 0.999 89 V HN 0.773 nan 8.190 nan 0.000 0.426 90 I N 7.022 127.608 120.570 0.027 0.000 2.328 90 I HA 0.341 4.511 4.170 -0.001 0.000 0.287 90 I C -0.968 175.205 176.117 0.092 0.000 1.012 90 I CA -0.319 61.000 61.300 0.033 0.000 1.195 90 I CB 1.244 39.264 38.000 0.033 0.000 1.350 90 I HN 0.605 nan 8.210 nan 0.000 0.464 91 F N 7.917 127.825 119.950 -0.069 0.000 2.350 91 F HA 0.358 4.884 4.527 -0.001 0.000 0.365 91 F C -0.058 175.753 175.800 0.019 0.000 1.122 91 F CA -0.597 57.374 58.000 -0.049 0.000 1.139 91 F CB 0.841 39.806 39.000 -0.059 0.000 1.220 91 F HN 0.020 nan 8.300 nan 0.000 0.499 92 V N 7.044 126.720 119.914 -0.396 0.000 2.406 92 V HA 0.342 4.462 4.120 -0.001 0.000 0.272 92 V C -0.244 175.575 176.094 -0.459 0.000 1.043 92 V CA -0.603 61.550 62.300 -0.245 0.000 0.915 92 V CB 1.080 32.820 31.823 -0.138 0.000 0.988 92 V HN 0.440 nan 8.190 nan 0.000 0.466 93 V N 4.059 123.833 119.914 -0.233 0.000 2.487 93 V HA 0.325 4.445 4.120 -0.001 0.000 0.298 93 V C -0.184 175.866 176.094 -0.073 0.000 1.028 93 V CA -0.683 61.510 62.300 -0.178 0.000 0.860 93 V CB 2.025 33.813 31.823 -0.058 0.000 0.991 93 V HN 0.916 nan 8.190 nan 0.000 0.427 94 D N 3.334 123.693 120.400 -0.068 0.000 2.338 94 D HA 0.088 4.728 4.640 -0.001 0.000 0.255 94 D C 1.090 177.382 176.300 -0.013 0.000 1.237 94 D CA 0.230 54.208 54.000 -0.038 0.000 0.883 94 D CB 1.496 42.275 40.800 -0.035 0.000 1.087 94 D HN 0.473 nan 8.370 nan 0.000 0.485 95 S N 2.055 117.753 115.700 -0.005 0.000 2.555 95 S HA -0.081 4.388 4.470 -0.001 0.000 0.230 95 S C 1.305 175.909 174.600 0.006 0.000 0.978 95 S CA 0.822 59.027 58.200 0.008 0.000 0.934 95 S CB -0.106 63.101 63.200 0.013 0.000 0.766 95 S HN 0.712 nan 8.310 nan 0.000 0.533 96 T N -0.567 113.987 114.554 -0.000 0.000 3.256 96 T HA 0.335 4.685 4.350 -0.001 0.000 0.249 96 T C -0.568 174.133 174.700 0.002 0.000 0.975 96 T CA -0.564 61.536 62.100 0.001 0.000 1.011 96 T CB 0.093 68.959 68.868 -0.004 0.000 1.127 96 T HN -0.028 nan 8.240 nan 0.000 0.543 97 D N 0.303 120.707 120.400 0.007 0.000 2.823 97 D HA 0.263 4.902 4.640 -0.001 0.000 0.255 97 D C 1.179 177.489 176.300 0.017 0.000 1.257 97 D CA -0.249 53.757 54.000 0.010 0.000 0.803 97 D CB 0.547 41.351 40.800 0.007 0.000 1.384 97 D HN 0.337 nan 8.370 nan 0.000 0.541 98 K N 1.042 121.452 120.400 0.017 0.000 2.280 98 K HA -0.143 4.177 4.320 -0.001 0.000 0.202 98 K C 1.240 177.854 176.600 0.023 0.000 1.047 98 K CA 1.436 57.735 56.287 0.020 0.000 0.942 98 K CB -0.421 32.089 32.500 0.016 0.000 0.739 98 K HN 0.374 nan 8.250 nan 0.000 0.457 99 D N 0.601 121.014 120.400 0.021 0.000 2.096 99 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 99 D C 2.019 178.337 176.300 0.031 0.000 0.980 99 D CA 1.235 55.249 54.000 0.024 0.000 0.860 99 D CB -0.326 40.487 40.800 0.021 0.000 1.005 99 D HN 0.431 nan 8.370 nan 0.000 0.449 100 R N 0.079 120.600 120.500 0.034 0.000 2.316 100 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 100 R C 2.135 178.468 176.300 0.056 0.000 1.137 100 R CA 0.456 56.583 56.100 0.045 0.000 1.012 100 R CB -0.327 29.998 30.300 0.042 0.000 0.859 100 R HN 0.136 nan 8.270 nan 0.000 0.474 101 M N 1.141 120.770 119.600 0.049 0.000 2.146 101 M HA -0.276 4.204 4.480 -0.001 0.000 0.256 101 M C 2.352 178.695 176.300 0.073 0.000 1.075 101 M CA 2.343 57.679 55.300 0.060 0.000 1.082 101 M CB -0.470 32.157 32.600 0.046 0.000 1.355 101 M HN 0.287 nan 8.290 nan 0.000 0.402 102 S N -1.633 114.102 115.700 0.058 0.000 2.345 102 S HA -0.142 4.328 4.470 -0.001 0.000 0.220 102 S C 1.948 176.591 174.600 0.072 0.000 1.031 102 S CA 2.067 60.300 58.200 0.054 0.000 0.996 102 S CB -1.220 62.003 63.200 0.037 0.000 0.882 102 S HN 0.576 nan 8.310 nan 0.000 0.445 103 T N 2.186 116.785 114.554 0.076 0.000 2.607 103 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 103 T C 2.317 177.098 174.700 0.134 0.000 1.049 103 T CA 2.015 64.171 62.100 0.094 0.000 1.162 103 T CB -0.825 68.097 68.868 0.090 0.000 0.863 103 T HN 0.651 nan 8.240 nan 0.000 0.424 104 A N 1.121 124.034 122.820 0.155 0.000 1.869 104 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 104 A C 2.563 180.306 177.584 0.266 0.000 1.203 104 A CA 2.693 54.880 52.037 0.250 0.000 0.638 104 A CB -1.455 17.681 19.000 0.226 0.000 0.831 104 A HN 0.484 nan 8.150 nan 0.000 0.450 105 S N -0.759 115.063 115.700 0.204 0.000 2.392 105 S HA -0.277 4.192 4.470 -0.001 0.000 0.232 105 S C 2.084 176.824 174.600 0.233 0.000 1.041 105 S CA 2.348 60.667 58.200 0.200 0.000 1.026 105 S CB -0.339 62.941 63.200 0.133 0.000 0.845 105 S HN 0.564 nan 8.310 nan 0.000 0.465 106 K N 1.330 121.819 120.400 0.149 0.000 1.967 106 K HA 0.005 4.324 4.320 -0.001 0.000 0.212 106 K C 2.118 178.796 176.600 0.130 0.000 1.044 106 K CA 1.849 58.207 56.287 0.119 0.000 0.942 106 K CB -0.802 31.749 32.500 0.084 0.000 0.726 106 K HN 0.168 nan 8.250 nan 0.000 0.440 107 E N 0.728 121.013 120.200 0.142 0.000 2.169 107 E HA -0.230 4.120 4.350 -0.001 0.000 0.202 107 E C 1.812 178.434 176.600 0.036 0.000 1.016 107 E CA 1.117 57.610 56.400 0.155 0.000 0.817 107 E CB -0.377 29.466 29.700 0.239 0.000 0.736 107 E HN 0.319 nan 8.360 nan 0.000 0.462 108 L N 0.460 121.607 121.223 -0.125 0.000 2.056 108 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 108 L C 1.898 178.501 176.870 -0.446 0.000 1.078 108 L CA 1.988 56.461 54.840 -0.613 0.000 0.749 108 L CB -0.720 40.734 42.059 -1.008 0.000 0.901 108 L HN 0.179 nan 8.230 nan 0.000 0.433 109 H N -0.530 118.421 119.070 -0.197 0.000 2.428 109 H HA -0.043 4.513 4.556 -0.001 0.000 0.296 109 H C 2.305 177.579 175.328 -0.090 0.000 1.062 109 H CA 1.290 57.252 56.048 -0.144 0.000 1.350 109 H CB -0.002 29.695 29.762 -0.108 0.000 1.403 109 H HN 0.244 nan 8.280 nan 0.000 0.533 110 L N -0.703 120.555 121.223 0.060 0.000 1.989 110 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 110 L C 2.390 179.271 176.870 0.018 0.000 1.071 110 L CA 1.251 56.125 54.840 0.058 0.000 0.749 110 L CB -0.364 41.754 42.059 0.100 0.000 0.890 110 L HN 0.313 nan 8.230 nan 0.000 0.431 111 M N 0.665 120.259 119.600 -0.010 0.000 2.115 111 M HA -0.227 4.252 4.480 -0.001 0.000 0.258 111 M C 2.256 178.464 176.300 -0.152 0.000 1.071 111 M CA 2.388 57.646 55.300 -0.070 0.000 1.100 111 M CB -0.931 31.602 32.600 -0.111 0.000 1.292 111 M HN 0.140 nan 8.290 nan 0.000 0.415 112 L N -0.682 120.424 121.223 -0.196 0.000 2.642 112 L HA 0.029 4.369 4.340 -0.001 0.000 0.236 112 L C 2.065 178.869 176.870 -0.109 0.000 1.169 112 L CA 2.200 56.929 54.840 -0.184 0.000 0.851 112 L CB -3.017 38.880 42.059 -0.269 0.000 0.968 112 L HN 0.732 nan 8.230 nan 0.000 0.453 113 Q N -0.788 118.970 119.800 -0.071 0.000 2.384 113 Q HA 0.224 4.564 4.340 -0.001 0.000 0.207 113 Q C 1.207 177.193 176.000 -0.023 0.000 0.904 113 Q CA 0.447 56.233 55.803 -0.028 0.000 0.933 113 Q CB -0.101 28.639 28.738 0.004 0.000 1.077 113 Q HN 0.839 nan 8.270 nan 0.000 0.522 114 E N 0.234 120.403 120.200 -0.053 0.000 2.413 114 E HA 0.358 4.707 4.350 -0.001 0.000 0.263 114 E C 1.431 178.021 176.600 -0.016 0.000 1.015 114 E CA 0.848 57.226 56.400 -0.037 0.000 0.916 114 E CB 1.044 30.649 29.700 -0.158 0.000 0.947 114 E HN 0.464 nan 8.360 nan 0.000 0.440 115 E N 3.413 123.631 120.200 0.029 0.000 2.106 115 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 115 E C 1.464 178.091 176.600 0.045 0.000 0.984 115 E CA 1.827 58.247 56.400 0.034 0.000 0.806 115 E CB -0.633 29.093 29.700 0.044 0.000 0.750 115 E HN 0.745 nan 8.360 nan 0.000 0.458 116 E N -0.403 119.845 120.200 0.080 0.000 2.347 116 E HA 0.078 4.427 4.350 -0.001 0.000 0.196 116 E C 1.599 178.243 176.600 0.074 0.000 1.008 116 E CA 0.483 56.946 56.400 0.106 0.000 0.852 116 E CB 0.012 29.834 29.700 0.204 0.000 0.783 116 E HN 0.475 nan 8.360 nan 0.000 0.505 117 L N 0.538 121.766 121.223 0.009 0.000 2.653 117 L HA 0.057 4.396 4.340 -0.001 0.000 0.232 117 L C 2.580 179.442 176.870 -0.014 0.000 1.169 117 L CA -0.007 54.819 54.840 -0.022 0.000 0.951 117 L CB -0.543 41.442 42.059 -0.123 0.000 1.181 117 L HN 0.156 nan 8.230 nan 0.000 0.460 118 Q N 0.231 120.034 119.800 0.005 0.000 2.152 118 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 118 Q C 1.510 177.518 176.000 0.014 0.000 0.985 118 Q CA 2.291 58.098 55.803 0.008 0.000 0.863 118 Q CB -0.347 28.401 28.738 0.017 0.000 0.904 118 Q HN 0.475 nan 8.270 nan 0.000 0.422 119 D N -1.529 118.883 120.400 0.020 0.000 2.407 119 D HA 0.402 5.042 4.640 -0.001 0.000 0.208 119 D C 0.467 176.782 176.300 0.025 0.000 1.083 119 D CA 0.641 54.655 54.000 0.024 0.000 0.844 119 D CB 0.013 40.827 40.800 0.022 0.000 0.967 119 D HN 0.670 nan 8.370 nan 0.000 0.506 120 A N 1.089 123.922 122.820 0.022 0.000 2.565 120 A HA 0.404 4.723 4.320 -0.001 0.000 0.237 120 A C 0.661 178.267 177.584 0.037 0.000 1.053 120 A CA 0.181 52.232 52.037 0.024 0.000 0.755 120 A CB 0.195 19.204 19.000 0.015 0.000 0.980 120 A HN 0.172 nan 8.150 nan 0.000 0.506 121 A N 1.552 124.394 122.820 0.037 0.000 2.302 121 A HA 0.617 4.937 4.320 -0.001 0.000 0.285 121 A C -0.359 177.306 177.584 0.135 0.000 1.105 121 A CA -0.365 51.720 52.037 0.079 0.000 0.816 121 A CB 0.490 19.475 19.000 -0.024 0.000 1.067 121 A HN 1.546 nan 8.150 nan 0.000 0.489 122 L N 1.498 122.880 121.223 0.266 0.000 2.362 122 L HA 0.740 5.080 4.340 -0.001 0.000 0.275 122 L C -1.278 175.797 176.870 0.341 0.000 0.998 122 L CA -0.576 54.409 54.840 0.243 0.000 0.820 122 L CB 1.761 43.925 42.059 0.174 0.000 1.270 122 L HN 0.636 nan 8.230 nan 0.000 0.415 123 L N 6.223 127.566 121.223 0.201 0.000 2.372 123 L HA 0.685 5.025 4.340 -0.001 0.000 0.274 123 L C -1.401 175.414 176.870 -0.092 0.000 0.988 123 L CA -0.302 54.568 54.840 0.049 0.000 0.833 123 L CB 1.834 43.919 42.059 0.042 0.000 1.236 123 L HN 0.385 nan 8.230 nan 0.000 0.410 124 V N 5.661 125.524 119.914 -0.085 0.000 2.472 124 V HA 0.420 4.540 4.120 -0.001 0.000 0.290 124 V C -0.335 175.717 176.094 -0.071 0.000 1.037 124 V CA -0.182 62.128 62.300 0.016 0.000 0.908 124 V CB 1.470 33.386 31.823 0.155 0.000 0.985 124 V HN 0.592 nan 8.190 nan 0.000 0.454 125 F N 2.962 122.936 119.950 0.040 0.000 2.308 125 F HA 0.529 5.056 4.527 -0.001 0.000 0.370 125 F C 0.832 176.622 175.800 -0.016 0.000 1.100 125 F CA -0.835 57.166 58.000 0.002 0.000 1.108 125 F CB 1.255 40.244 39.000 -0.018 0.000 1.293 125 F HN 0.588 nan 8.300 nan 0.000 0.478 126 A N 5.048 127.995 122.820 0.212 0.000 2.899 126 A HA 0.040 4.359 4.320 -0.001 0.000 0.287 126 A C 0.187 177.816 177.584 0.076 0.000 1.715 126 A CA -0.091 52.012 52.037 0.110 0.000 1.393 126 A CB -0.624 18.428 19.000 0.087 0.000 1.070 126 A HN 0.828 nan 8.150 nan 0.000 0.587 127 N N 1.155 119.879 118.700 0.039 0.000 2.463 127 N HA 0.202 4.942 4.740 -0.001 0.000 0.270 127 N C -0.145 175.347 175.510 -0.029 0.000 1.205 127 N CA -0.317 52.718 53.050 -0.025 0.000 0.974 127 N CB 0.307 38.757 38.487 -0.062 0.000 1.197 127 N HN 0.541 nan 8.380 nan 0.000 0.504 128 K N 0.379 120.752 120.400 -0.046 0.000 3.379 128 K HA -0.138 4.181 4.320 -0.001 0.000 0.300 128 K C 0.411 176.997 176.600 -0.022 0.000 1.302 128 K CA 0.189 56.455 56.287 -0.036 0.000 0.877 128 K CB -1.010 31.472 32.500 -0.031 0.000 1.343 128 K HN 0.637 nan 8.250 nan 0.000 0.488 129 Q N 0.613 120.402 119.800 -0.019 0.000 2.443 129 Q HA -0.174 4.165 4.340 -0.001 0.000 0.213 129 Q C 1.357 177.351 176.000 -0.011 0.000 0.982 129 Q CA 2.311 58.108 55.803 -0.009 0.000 0.894 129 Q CB -0.190 28.545 28.738 -0.004 0.000 0.947 129 Q HN 0.746 nan 8.270 nan 0.000 0.480 130 D N -1.278 119.111 120.400 -0.018 0.000 2.289 130 D HA -0.081 4.558 4.640 -0.001 0.000 0.207 130 D C 0.392 176.684 176.300 -0.013 0.000 0.966 130 D CA 0.291 54.281 54.000 -0.016 0.000 0.868 130 D CB 0.110 40.897 40.800 -0.021 0.000 0.943 130 D HN -0.105 nan 8.370 nan 0.000 0.514 131 Q N 0.890 120.682 119.800 -0.014 0.000 2.354 131 Q HA 0.296 4.635 4.340 -0.001 0.000 0.244 131 Q C -2.253 173.743 176.000 -0.007 0.000 0.969 131 Q CA -1.941 53.855 55.803 -0.011 0.000 0.885 131 Q CB 0.554 29.284 28.738 -0.013 0.000 1.241 131 Q HN 0.150 nan 8.270 nan 0.000 0.461 132 P HA 0.109 nan 4.420 nan 0.000 0.271 132 P C -0.080 177.219 177.300 -0.002 0.000 1.233 132 P CA 0.431 63.529 63.100 -0.003 0.000 0.764 132 P CB 0.333 32.031 31.700 -0.003 0.000 0.825 133 G N 2.617 111.417 108.800 0.000 0.000 2.326 133 G HA2 0.027 3.987 3.960 -0.001 0.000 0.286 133 G HA3 0.027 3.987 3.960 -0.001 0.000 0.286 133 G C 0.052 174.954 174.900 0.003 0.000 1.096 133 G CA -0.187 44.914 45.100 0.002 0.000 1.003 133 G HN 0.785 nan 8.290 nan 0.000 0.503 134 A N 0.788 123.610 122.820 0.003 0.000 2.273 134 A HA 0.799 5.119 4.320 -0.001 0.000 0.315 134 A C 0.405 177.995 177.584 0.010 0.000 1.256 134 A CA -0.685 51.355 52.037 0.005 0.000 0.851 134 A CB 0.777 19.778 19.000 0.001 0.000 1.172 134 A HN 0.976 nan 8.150 nan 0.000 0.508 135 L N 2.240 123.472 121.223 0.014 0.000 2.543 135 L HA 0.061 4.401 4.340 -0.001 0.000 0.285 135 L C 1.565 178.448 176.870 0.022 0.000 1.236 135 L CA 1.020 55.871 54.840 0.019 0.000 0.871 135 L CB 0.114 42.187 42.059 0.024 0.000 1.121 135 L HN 0.894 nan 8.230 nan 0.000 0.501 136 S N 2.382 118.095 115.700 0.021 0.000 2.587 136 S HA 0.306 4.776 4.470 -0.001 0.000 0.260 136 S C 1.310 175.929 174.600 0.033 0.000 1.353 136 S CA -0.128 58.086 58.200 0.023 0.000 0.995 136 S CB 0.731 63.943 63.200 0.020 0.000 0.912 136 S HN 0.738 nan 8.310 nan 0.000 0.568 137 A N 1.600 124.441 122.820 0.034 0.000 1.851 137 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 137 A C 2.542 180.158 177.584 0.053 0.000 1.195 137 A CA 2.124 54.189 52.037 0.046 0.000 0.622 137 A CB -1.780 17.242 19.000 0.036 0.000 0.831 137 A HN 1.098 nan 8.150 nan 0.000 0.444 138 S N -0.659 115.067 115.700 0.042 0.000 2.402 138 S HA -0.224 4.246 4.470 -0.001 0.000 0.233 138 S C 1.858 176.487 174.600 0.049 0.000 1.030 138 S CA 1.845 60.075 58.200 0.049 0.000 1.003 138 S CB -0.397 62.824 63.200 0.035 0.000 0.813 138 S HN 0.633 nan 8.310 nan 0.000 0.477 139 E N -0.329 119.895 120.200 0.040 0.000 2.150 139 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 139 E C 1.952 178.578 176.600 0.043 0.000 0.985 139 E CA 1.269 57.690 56.400 0.036 0.000 0.814 139 E CB 0.048 29.765 29.700 0.029 0.000 0.752 139 E HN 0.418 nan 8.360 nan 0.000 0.466 140 V N 0.073 120.019 119.914 0.054 0.000 2.535 140 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 140 V C 2.217 178.354 176.094 0.072 0.000 1.045 140 V CA 1.487 63.826 62.300 0.066 0.000 1.058 140 V CB -0.187 31.682 31.823 0.076 0.000 0.689 140 V HN 0.223 nan 8.190 nan 0.000 0.461 141 S N 0.324 116.076 115.700 0.085 0.000 2.440 141 S HA -0.219 4.250 4.470 -0.001 0.000 0.238 141 S C 2.112 176.734 174.600 0.037 0.000 1.010 141 S CA 2.141 60.399 58.200 0.096 0.000 0.972 141 S CB -0.221 63.088 63.200 0.181 0.000 0.774 141 S HN 0.697 nan 8.310 nan 0.000 0.501 142 K N 1.066 121.490 120.400 0.039 0.000 2.078 142 K HA 0.228 4.547 4.320 -0.001 0.000 0.203 142 K C 1.811 178.419 176.600 0.014 0.000 1.043 142 K CA 1.117 57.416 56.287 0.020 0.000 0.960 142 K CB -1.034 31.480 32.500 0.024 0.000 0.761 142 K HN 0.527 nan 8.250 nan 0.000 0.448 143 E N 0.242 120.459 120.200 0.028 0.000 2.401 143 E HA -0.025 4.325 4.350 -0.001 0.000 0.199 143 E C 1.529 178.157 176.600 0.046 0.000 1.023 143 E CA 0.865 57.284 56.400 0.033 0.000 0.859 143 E CB 0.047 29.773 29.700 0.043 0.000 0.780 143 E HN 0.538 nan 8.360 nan 0.000 0.523 144 L N -0.522 120.732 121.223 0.051 0.000 2.664 144 L HA 0.122 4.461 4.340 -0.001 0.000 0.233 144 L C -0.125 176.799 176.870 0.091 0.000 1.113 144 L CA -0.119 54.777 54.840 0.093 0.000 0.896 144 L CB 0.029 42.129 42.059 0.068 0.000 1.163 144 L HN -0.011 nan 8.230 nan 0.000 0.497 145 N N -0.566 118.130 118.700 -0.007 0.000 2.741 145 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 145 N C 0.847 176.262 175.510 -0.158 0.000 1.112 145 N CA 0.540 53.557 53.050 -0.056 0.000 0.750 145 N CB -1.767 36.683 38.487 -0.062 0.000 1.119 145 N HN 0.234 nan 8.380 nan 0.000 0.561 146 L N -0.881 120.163 121.223 -0.298 0.000 2.351 146 L HA -0.194 4.145 4.340 -0.001 0.000 0.220 146 L C 1.776 178.070 176.870 -0.959 0.000 1.127 146 L CA 1.033 55.397 54.840 -0.793 0.000 0.786 146 L CB -0.519 40.957 42.059 -0.972 0.000 0.914 146 L HN 0.222 nan 8.230 nan 0.000 0.443 147 V N -0.368 119.306 119.914 -0.401 0.000 2.379 147 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 147 V C 2.965 178.975 176.094 -0.141 0.000 1.044 147 V CA 1.966 64.169 62.300 -0.161 0.000 1.036 147 V CB -1.150 30.658 31.823 -0.025 0.000 0.664 147 V HN 0.583 nan 8.190 nan 0.000 0.453 148 E N 0.880 120.994 120.200 -0.144 0.000 2.268 148 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 148 E C 1.302 177.835 176.600 -0.111 0.000 0.995 148 E CA 1.067 57.410 56.400 -0.094 0.000 0.836 148 E CB -1.101 28.553 29.700 -0.076 0.000 0.763 148 E HN 0.820 nan 8.360 nan 0.000 0.491 149 L N 0.427 121.519 121.223 -0.219 0.000 2.513 149 L HA 0.649 4.989 4.340 -0.001 0.000 0.272 149 L C 0.693 177.489 176.870 -0.123 0.000 1.187 149 L CA 0.474 55.180 54.840 -0.223 0.000 0.895 149 L CB -0.903 40.886 42.059 -0.451 0.000 1.147 149 L HN 0.774 nan 8.230 nan 0.000 0.483 150 K N 1.322 121.698 120.400 -0.041 0.000 2.443 150 K HA 0.790 5.109 4.320 -0.001 0.000 0.251 150 K C 0.597 177.220 176.600 0.040 0.000 0.972 150 K CA 0.441 56.742 56.287 0.022 0.000 0.833 150 K CB 0.577 33.087 32.500 0.018 0.000 1.317 150 K HN 2.638 nan 8.250 nan 0.000 0.441 151 D N 0.109 120.549 120.400 0.067 0.000 2.828 151 D HA -0.014 4.626 4.640 -0.001 0.000 0.241 151 D C 0.011 176.356 176.300 0.075 0.000 1.142 151 D CA 1.809 55.847 54.000 0.063 0.000 0.755 151 D CB -1.451 39.372 40.800 0.038 0.000 1.014 151 D HN 1.227 nan 8.370 nan 0.000 0.420 152 R N -1.047 119.529 120.500 0.126 0.000 2.907 152 R HA 0.471 4.811 4.340 -0.001 0.000 0.246 152 R C -1.301 175.159 176.300 0.266 0.000 1.082 152 R CA -0.164 56.028 56.100 0.153 0.000 1.003 152 R CB 0.831 31.198 30.300 0.113 0.000 1.261 152 R HN 0.264 nan 8.270 nan 0.000 0.474 153 S N 5.395 121.230 115.700 0.224 0.000 2.423 153 S HA 0.315 4.785 4.470 -0.001 0.000 0.302 153 S C -0.663 174.208 174.600 0.451 0.000 1.143 153 S CA -0.383 57.983 58.200 0.278 0.000 1.080 153 S CB -0.131 63.161 63.200 0.155 0.000 1.081 153 S HN 0.453 nan 8.310 nan 0.000 0.522 154 W N 1.992 123.434 121.300 0.237 0.000 2.992 154 W HA 0.825 5.484 4.660 -0.001 0.000 0.342 154 W C -0.771 175.650 176.519 -0.163 0.000 1.176 154 W CA -1.169 56.252 57.345 0.127 0.000 1.118 154 W CB 1.031 30.493 29.460 0.003 0.000 1.457 154 W HN 0.508 nan 8.180 nan 0.000 0.573 155 S N 1.338 116.742 115.700 -0.494 0.000 2.580 155 S HA 0.557 5.027 4.470 -0.001 0.000 0.281 155 S C -2.102 172.217 174.600 -0.468 0.000 1.129 155 S CA -0.727 56.840 58.200 -1.055 0.000 0.862 155 S CB 1.452 63.408 63.200 -2.074 0.000 1.090 155 S HN 0.703 nan 8.310 nan 0.000 0.451 156 I N 3.050 123.407 120.570 -0.355 0.000 2.740 156 I HA 0.897 5.066 4.170 -0.001 0.000 0.303 156 I C -1.509 174.516 176.117 -0.152 0.000 1.044 156 I CA -0.803 60.429 61.300 -0.112 0.000 1.064 156 I CB 1.949 40.008 38.000 0.099 0.000 1.249 156 I HN 0.596 nan 8.210 nan 0.000 0.433 157 V N 5.685 125.580 119.914 -0.032 0.000 2.777 157 V HA 0.543 4.662 4.120 -0.001 0.000 0.306 157 V C -0.131 176.070 176.094 0.178 0.000 1.112 157 V CA -0.693 61.642 62.300 0.059 0.000 0.917 157 V CB 1.691 33.587 31.823 0.121 0.000 1.018 157 V HN 0.873 nan 8.190 nan 0.000 0.426 158 A N 3.575 126.459 122.820 0.107 0.000 2.425 158 A HA 0.833 5.152 4.320 -0.001 0.000 0.249 158 A C 0.356 177.989 177.584 0.082 0.000 1.084 158 A CA 0.462 52.551 52.037 0.087 0.000 0.781 158 A CB 0.462 19.488 19.000 0.042 0.000 1.019 158 A HN 1.572 nan 8.150 nan 0.000 0.490 159 S N 0.235 115.951 115.700 0.026 0.000 2.547 159 S HA 0.682 5.152 4.470 -0.001 0.000 0.270 159 S C -0.783 173.758 174.600 -0.097 0.000 1.150 159 S CA -0.460 57.695 58.200 -0.075 0.000 0.850 159 S CB 1.473 64.510 63.200 -0.271 0.000 1.118 159 S HN 0.937 nan 8.310 nan 0.000 0.461 160 S N 1.279 116.912 115.700 -0.112 0.000 2.158 160 S HA 0.594 5.064 4.470 -0.001 0.000 0.160 160 S C 1.210 175.740 174.600 -0.116 0.000 1.693 160 S CA -0.246 57.899 58.200 -0.091 0.000 1.251 160 S CB 0.587 63.755 63.200 -0.054 0.000 1.153 160 S HN 1.128 nan 8.310 nan 0.000 0.439 161 A N 2.758 125.475 122.820 -0.171 0.000 1.896 161 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 161 A C 1.910 179.439 177.584 -0.092 0.000 1.206 161 A CA 1.946 53.880 52.037 -0.172 0.000 0.647 161 A CB -0.796 18.091 19.000 -0.188 0.000 0.828 161 A HN 0.756 nan 8.150 nan 0.000 0.455 162 I N -0.652 119.873 120.570 -0.075 0.000 2.143 162 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 162 I C 2.504 178.602 176.117 -0.031 0.000 1.068 162 I CA 2.720 63.991 61.300 -0.048 0.000 1.326 162 I CB -0.197 37.777 38.000 -0.044 0.000 1.028 162 I HN 0.398 nan 8.210 nan 0.000 0.412 163 K N 0.468 120.848 120.400 -0.033 0.000 2.417 163 K HA 0.311 4.630 4.320 -0.001 0.000 0.196 163 K C 1.260 177.853 176.600 -0.013 0.000 1.023 163 K CA 0.669 56.944 56.287 -0.019 0.000 1.122 163 K CB -0.748 31.740 32.500 -0.021 0.000 0.850 163 K HN 0.791 nan 8.250 nan 0.000 0.521 164 G N 1.005 109.792 108.800 -0.021 0.000 2.187 164 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.261 164 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.261 164 G C -0.142 174.752 174.900 -0.010 0.000 1.000 164 G CA 0.424 45.525 45.100 0.000 0.000 0.718 164 G HN 0.686 nan 8.290 nan 0.000 0.519 165 E N -0.351 119.826 120.200 -0.038 0.000 2.257 165 E HA 0.442 4.791 4.350 -0.001 0.000 0.278 165 E C 1.347 177.919 176.600 -0.047 0.000 1.049 165 E CA 0.549 56.931 56.400 -0.030 0.000 0.876 165 E CB 0.701 30.384 29.700 -0.027 0.000 1.035 165 E HN 1.079 nan 8.360 nan 0.000 0.419 166 G N 3.698 112.498 108.800 0.001 0.000 2.317 166 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.227 166 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.227 166 G C 1.008 175.974 174.900 0.110 0.000 1.042 166 G CA 0.097 45.226 45.100 0.048 0.000 0.623 166 G HN 0.500 nan 8.290 nan 0.000 0.509 167 I N 1.968 122.521 120.570 -0.028 0.000 2.145 167 I HA -0.168 4.002 4.170 -0.001 0.000 0.244 167 I C 2.808 179.110 176.117 0.309 0.000 1.075 167 I CA 2.650 63.973 61.300 0.039 0.000 1.332 167 I CB -1.904 36.087 38.000 -0.014 0.000 1.033 167 I HN 0.348 nan 8.210 nan 0.000 0.410 168 T N 0.497 115.217 114.554 0.277 0.000 2.812 168 T HA -0.124 4.225 4.350 -0.001 0.000 0.264 168 T C 1.782 176.591 174.700 0.181 0.000 1.042 168 T CA 1.278 63.536 62.100 0.264 0.000 1.140 168 T CB -0.126 68.787 68.868 0.074 0.000 0.870 168 T HN 0.299 nan 8.240 nan 0.000 0.445 169 E N 0.967 121.259 120.200 0.152 0.000 2.085 169 E HA -0.032 4.318 4.350 -0.001 0.000 0.194 169 E C 2.389 179.102 176.600 0.188 0.000 0.994 169 E CA 1.232 57.711 56.400 0.131 0.000 0.801 169 E CB -0.765 28.994 29.700 0.099 0.000 0.743 169 E HN 0.512 nan 8.360 nan 0.000 0.453 170 G N 0.670 109.638 108.800 0.280 0.000 2.414 170 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 170 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 170 G C 1.550 176.606 174.900 0.260 0.000 1.188 170 G CA 0.641 45.903 45.100 0.270 0.000 0.783 170 G HN 0.138 nan 8.290 nan 0.000 0.537 171 L N 0.419 121.803 121.223 0.269 0.000 2.079 171 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 171 L C 2.602 179.495 176.870 0.038 0.000 1.081 171 L CA 1.431 56.354 54.840 0.138 0.000 0.752 171 L CB -0.436 41.686 42.059 0.105 0.000 0.896 171 L HN 0.266 nan 8.230 nan 0.000 0.433 172 D N -0.302 120.139 120.400 0.069 0.000 2.103 172 D HA -0.289 4.350 4.640 -0.001 0.000 0.190 172 D C 1.911 178.224 176.300 0.022 0.000 0.997 172 D CA 1.910 55.920 54.000 0.017 0.000 0.833 172 D CB -0.135 40.694 40.800 0.048 0.000 0.961 172 D HN 0.415 nan 8.370 nan 0.000 0.447 173 W N 1.422 122.694 121.300 -0.046 0.000 2.315 173 W HA -0.275 4.385 4.660 -0.001 0.000 0.323 173 W C 2.298 178.781 176.519 -0.060 0.000 1.233 173 W CA 1.832 59.142 57.345 -0.059 0.000 1.267 173 W CB -0.993 28.423 29.460 -0.074 0.000 1.160 173 W HN 0.096 nan 8.180 nan 0.000 0.474 174 L N 1.265 122.383 121.223 -0.175 0.000 1.978 174 L HA -0.271 4.069 4.340 -0.001 0.000 0.218 174 L C 2.475 179.110 176.870 -0.392 0.000 1.075 174 L CA 2.528 57.106 54.840 -0.436 0.000 0.767 174 L CB -1.411 40.638 42.059 -0.016 0.000 0.890 174 L HN 0.248 nan 8.230 nan 0.000 0.434 175 I N -0.346 120.096 120.570 -0.213 0.000 2.145 175 I HA -0.377 3.793 4.170 -0.001 0.000 0.244 175 I C 2.161 178.162 176.117 -0.193 0.000 1.075 175 I CA 1.718 62.920 61.300 -0.164 0.000 1.332 175 I CB -0.671 37.219 38.000 -0.184 0.000 1.033 175 I HN 0.379 nan 8.210 nan 0.000 0.410 176 D N 0.444 120.696 120.400 -0.247 0.000 2.117 176 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 176 D C 2.349 178.486 176.300 -0.272 0.000 0.987 176 D CA 1.196 55.063 54.000 -0.221 0.000 0.829 176 D CB -0.348 40.331 40.800 -0.202 0.000 0.961 176 D HN 0.171 nan 8.370 nan 0.000 0.460 177 V N 1.390 121.023 119.914 -0.468 0.000 2.255 177 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 177 V C 2.592 178.532 176.094 -0.258 0.000 1.051 177 V CA 1.203 63.238 62.300 -0.442 0.000 1.018 177 V CB -0.441 30.923 31.823 -0.764 0.000 0.641 177 V HN 0.180 nan 8.190 nan 0.000 0.445 178 I N -0.160 120.269 120.570 -0.234 0.000 2.118 178 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 178 I C 2.635 178.707 176.117 -0.075 0.000 1.070 178 I CA 2.202 63.433 61.300 -0.115 0.000 1.327 178 I CB -0.502 37.461 38.000 -0.062 0.000 1.034 178 I HN 0.302 nan 8.210 nan 0.000 0.405 179 K N 0.902 121.258 120.400 -0.074 0.000 2.001 179 K HA -0.312 4.007 4.320 -0.001 0.000 0.214 179 K C 2.117 178.688 176.600 -0.049 0.000 1.050 179 K CA 2.254 58.515 56.287 -0.043 0.000 0.934 179 K CB -0.148 32.329 32.500 -0.038 0.000 0.718 179 K HN 0.089 nan 8.250 nan 0.000 0.443 180 E N 1.194 121.351 120.200 -0.072 0.000 2.048 180 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 180 E C 1.788 178.360 176.600 -0.047 0.000 1.021 180 E CA 2.244 58.607 56.400 -0.061 0.000 0.825 180 E CB -0.399 29.253 29.700 -0.080 0.000 0.756 180 E HN 0.382 nan 8.360 nan 0.000 0.454 181 E N -0.141 120.026 120.200 -0.056 0.000 2.171 181 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 181 E C 1.975 178.560 176.600 -0.025 0.000 0.997 181 E CA 1.641 58.018 56.400 -0.037 0.000 0.810 181 E CB -0.320 29.356 29.700 -0.041 0.000 0.738 181 E HN 0.226 nan 8.360 nan 0.000 0.467 182 Q N -0.265 119.519 119.800 -0.027 0.000 2.230 182 Q HA 0.144 4.483 4.340 -0.001 0.000 0.202 182 Q C 0.516 176.504 176.000 -0.020 0.000 0.963 182 Q CA 0.428 56.219 55.803 -0.020 0.000 0.866 182 Q CB 0.015 28.741 28.738 -0.019 0.000 0.931 182 Q HN 0.335 nan 8.270 nan 0.000 0.452 183 L N 0.000 121.210 121.223 -0.021 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 183 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 183 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502