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 1juk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.193 177.300 -0.179 0.000 1.155 2 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 2 P CB 0.000 31.659 31.700 -0.068 0.000 0.726 3 R N -1.087 119.311 120.500 -0.170 0.000 2.519 3 R HA 0.481 4.820 4.340 -0.001 0.000 0.244 3 R C -0.418 175.723 176.300 -0.264 0.000 1.241 3 R CA -0.449 55.499 56.100 -0.254 0.000 1.120 3 R CB -0.104 30.124 30.300 -0.120 0.000 1.333 3 R HN 0.367 nan 8.270 nan 0.000 0.587 4 Y N 0.848 121.133 120.300 -0.026 0.000 2.365 4 Y HA 0.294 4.843 4.550 -0.001 0.000 0.340 4 Y C 0.193 176.069 175.900 -0.040 0.000 1.016 4 Y CA -0.162 57.922 58.100 -0.028 0.000 1.196 4 Y CB 0.399 38.847 38.460 -0.021 0.000 1.167 4 Y HN 0.133 nan 8.280 nan 0.000 0.509 5 L N 3.648 124.922 121.223 0.086 0.000 2.333 5 L HA 0.681 5.020 4.340 -0.001 0.000 0.263 5 L C -0.700 176.167 176.870 -0.004 0.000 1.014 5 L CA -1.233 53.607 54.840 0.001 0.000 0.820 5 L CB 2.384 44.399 42.059 -0.073 0.000 1.352 5 L HN 0.444 nan 8.230 nan 0.000 0.421 6 K N -0.165 120.214 120.400 -0.036 0.000 2.340 6 K HA 0.788 5.107 4.320 -0.001 0.000 0.244 6 K C 0.192 176.770 176.600 -0.038 0.000 0.973 6 K CA -0.251 56.025 56.287 -0.019 0.000 0.828 6 K CB 1.913 34.411 32.500 -0.002 0.000 1.226 6 K HN 0.761 nan 8.250 nan 0.000 0.437 7 G N 2.033 110.837 108.800 0.007 0.000 2.566 7 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.280 7 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.280 7 G C 0.745 175.677 174.900 0.053 0.000 1.225 7 G CA 0.551 45.683 45.100 0.053 0.000 0.966 7 G HN 0.973 nan 8.290 nan 0.000 0.560 8 W N 0.522 121.759 121.300 -0.105 0.000 2.363 8 W HA 0.060 4.718 4.660 -0.003 0.000 0.296 8 W C 2.123 178.459 176.519 -0.305 0.000 1.212 8 W CA 1.604 58.812 57.345 -0.228 0.000 1.260 8 W CB -1.086 28.123 29.460 -0.419 0.000 1.131 8 W HN 0.414 nan 8.180 nan 0.000 0.530 9 L N 1.362 122.042 121.223 -0.905 0.000 2.131 9 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 9 L C 2.962 179.574 176.870 -0.429 0.000 1.092 9 L CA 1.798 56.089 54.840 -0.914 0.000 0.759 9 L CB -0.777 40.837 42.059 -0.743 0.000 0.903 9 L HN -0.020 nan 8.230 nan 0.000 0.435 10 K N 0.190 120.446 120.400 -0.241 0.000 2.103 10 K HA -0.217 4.103 4.320 -0.001 0.000 0.204 10 K C 1.654 178.215 176.600 -0.064 0.000 1.052 10 K CA 1.742 57.963 56.287 -0.111 0.000 0.945 10 K CB 0.051 32.522 32.500 -0.048 0.000 0.722 10 K HN 0.174 nan 8.250 nan 0.000 0.443 11 D N 0.363 120.748 120.400 -0.026 0.000 2.084 11 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 11 D C 1.845 178.188 176.300 0.072 0.000 0.985 11 D CA 1.012 55.053 54.000 0.069 0.000 0.826 11 D CB -0.141 40.777 40.800 0.197 0.000 0.978 11 D HN 0.008 nan 8.370 nan 0.000 0.456 12 V N -0.228 119.695 119.914 0.014 0.000 2.568 12 V HA -0.167 3.952 4.120 -0.001 0.000 0.253 12 V C 2.275 178.334 176.094 -0.058 0.000 1.072 12 V CA 1.407 63.698 62.300 -0.015 0.000 1.084 12 V CB -0.175 31.431 31.823 -0.360 0.000 0.676 12 V HN 0.174 nan 8.190 nan 0.000 0.469 13 V N -0.252 119.603 119.914 -0.098 0.000 2.548 13 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 13 V C 2.555 178.658 176.094 0.013 0.000 1.055 13 V CA 1.805 64.089 62.300 -0.027 0.000 1.065 13 V CB -0.441 31.351 31.823 -0.051 0.000 0.681 13 V HN 0.541 nan 8.190 nan 0.000 0.462 14 Q N -0.382 119.426 119.800 0.013 0.000 2.123 14 Q HA -0.032 4.307 4.340 -0.001 0.000 0.199 14 Q C 2.282 178.306 176.000 0.041 0.000 0.966 14 Q CA 1.327 57.146 55.803 0.026 0.000 0.845 14 Q CB -0.356 28.398 28.738 0.027 0.000 0.907 14 Q HN 0.522 nan 8.270 nan 0.000 0.439 15 L N 0.350 121.606 121.223 0.055 0.000 2.017 15 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 15 L C 2.373 179.283 176.870 0.067 0.000 1.073 15 L CA 1.255 56.132 54.840 0.062 0.000 0.745 15 L CB -0.569 41.541 42.059 0.086 0.000 0.894 15 L HN 0.122 nan 8.230 nan 0.000 0.432 16 S N 0.094 115.845 115.700 0.084 0.000 2.382 16 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 16 S C 1.982 176.632 174.600 0.082 0.000 1.027 16 S CA 1.090 59.352 58.200 0.103 0.000 0.991 16 S CB -0.275 63.012 63.200 0.144 0.000 0.823 16 S HN 0.297 nan 8.310 nan 0.000 0.469 17 L N 0.610 121.869 121.223 0.060 0.000 2.131 17 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 17 L C 2.184 179.082 176.870 0.048 0.000 1.092 17 L CA 1.190 56.058 54.840 0.047 0.000 0.759 17 L CB -0.260 41.817 42.059 0.031 0.000 0.903 17 L HN 0.206 nan 8.230 nan 0.000 0.435 18 R N -0.671 119.858 120.500 0.047 0.000 2.334 18 R HA 0.057 4.396 4.340 -0.001 0.000 0.216 18 R C 0.475 176.806 176.300 0.051 0.000 0.905 18 R CA -0.407 55.719 56.100 0.043 0.000 1.064 18 R CB 0.072 30.392 30.300 0.034 0.000 1.046 18 R HN -0.005 nan 8.270 nan 0.000 0.508 19 R N 2.698 123.235 120.500 0.062 0.000 2.480 19 R HA 0.043 4.383 4.340 -0.001 0.000 0.303 19 R C -2.369 173.990 176.300 0.098 0.000 0.985 19 R CA -1.479 54.658 56.100 0.062 0.000 1.051 19 R CB 0.048 30.393 30.300 0.076 0.000 0.935 19 R HN -0.128 nan 8.270 nan 0.000 0.410 20 P HA 0.046 nan 4.420 nan 0.000 0.268 20 P C -0.848 176.587 177.300 0.226 0.000 1.204 20 P CA -0.024 63.152 63.100 0.126 0.000 0.768 20 P CB 0.911 32.671 31.700 0.100 0.000 0.842 21 S N 2.693 118.512 115.700 0.199 0.000 2.579 21 S HA 0.266 4.735 4.470 -0.001 0.000 0.275 21 S C -0.319 174.439 174.600 0.263 0.000 1.345 21 S CA -0.534 57.809 58.200 0.237 0.000 1.031 21 S CB 0.039 63.330 63.200 0.151 0.000 0.892 21 S HN 0.344 nan 8.310 nan 0.000 0.529 22 F N 2.377 122.402 119.950 0.125 0.000 2.385 22 F HA 0.470 4.996 4.527 -0.002 0.000 0.360 22 F C 0.282 176.102 175.800 0.033 0.000 1.122 22 F CA -0.945 57.094 58.000 0.066 0.000 1.090 22 F CB 0.751 39.697 39.000 -0.089 0.000 1.150 22 F HN 0.429 nan 8.300 nan 0.000 0.472 23 R N 5.812 125.965 120.500 -0.578 0.000 2.278 23 R HA 0.740 5.079 4.340 -0.001 0.000 0.322 23 R C -0.797 175.195 176.300 -0.514 0.000 1.058 23 R CA -0.412 55.458 56.100 -0.384 0.000 0.991 23 R CB 0.535 30.718 30.300 -0.196 0.000 1.140 23 R HN 0.780 nan 8.270 nan 0.000 0.518 24 A N 0.845 123.462 122.820 -0.337 0.000 2.540 24 A HA 0.636 4.955 4.320 -0.001 0.000 0.291 24 A C -0.982 176.622 177.584 0.032 0.000 1.083 24 A CA -0.561 51.382 52.037 -0.156 0.000 0.650 24 A CB 1.407 20.316 19.000 -0.153 0.000 1.292 24 A HN 0.384 nan 8.150 nan 0.000 0.435 25 S N -0.152 115.578 115.700 0.050 0.000 2.549 25 S HA 0.584 5.053 4.470 -0.001 0.000 0.297 25 S C 0.137 174.750 174.600 0.022 0.000 1.115 25 S CA -0.631 57.602 58.200 0.055 0.000 1.059 25 S CB 1.325 64.549 63.200 0.041 0.000 1.046 25 S HN 0.681 nan 8.310 nan 0.000 0.506 26 R N 1.118 121.591 120.500 -0.045 0.000 2.401 26 R HA 0.058 4.398 4.340 -0.001 0.000 0.299 26 R C 0.596 176.832 176.300 -0.106 0.000 1.064 26 R CA -0.037 55.955 56.100 -0.180 0.000 1.000 26 R CB 0.385 30.396 30.300 -0.482 0.000 0.973 26 R HN 0.646 nan 8.270 nan 0.000 0.438 27 Q N 4.081 123.821 119.800 -0.100 0.000 2.178 27 Q HA 0.011 4.350 4.340 -0.001 0.000 0.195 27 Q C 0.227 176.183 176.000 -0.074 0.000 0.960 27 Q CA 0.811 56.577 55.803 -0.063 0.000 0.843 27 Q CB -0.372 28.340 28.738 -0.044 0.000 0.927 27 Q HN 0.635 nan 8.270 nan 0.000 0.487 28 R N 1.744 122.183 120.500 -0.101 0.000 2.649 28 R HA 0.502 4.841 4.340 -0.001 0.000 0.270 28 R C -2.174 174.067 176.300 -0.099 0.000 1.105 28 R CA -1.528 54.518 56.100 -0.090 0.000 1.193 28 R CB -0.874 29.372 30.300 -0.091 0.000 1.120 28 R HN 0.065 nan 8.270 nan 0.000 0.561 29 P HA 0.224 nan 4.420 nan 0.000 0.283 29 P C -0.480 176.793 177.300 -0.046 0.000 1.278 29 P CA -0.605 62.470 63.100 -0.041 0.000 0.834 29 P CB 0.842 32.530 31.700 -0.021 0.000 1.150 30 I N 2.206 122.769 120.570 -0.011 0.000 2.436 30 I HA 0.161 4.330 4.170 -0.001 0.000 0.289 30 I C 0.689 176.799 176.117 -0.013 0.000 1.083 30 I CA -0.083 61.215 61.300 -0.003 0.000 1.372 30 I CB -0.374 37.657 38.000 0.052 0.000 1.408 30 I HN 0.192 nan 8.210 nan 0.000 0.516 31 I N 5.270 125.824 120.570 -0.028 0.000 2.307 31 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 31 I C 0.899 176.993 176.117 -0.039 0.000 1.054 31 I CA -0.259 61.022 61.300 -0.032 0.000 1.218 31 I CB 1.035 39.013 38.000 -0.037 0.000 1.398 31 I HN 0.499 nan 8.210 nan 0.000 0.475 32 S N 5.170 120.843 115.700 -0.046 0.000 2.555 32 S HA 0.020 4.489 4.470 -0.001 0.000 0.293 32 S C 0.996 175.529 174.600 -0.111 0.000 1.248 32 S CA -0.452 57.704 58.200 -0.074 0.000 1.096 32 S CB 0.299 63.447 63.200 -0.087 0.000 0.881 32 S HN 0.548 nan 8.310 nan 0.000 0.498 33 L N 6.682 127.836 121.223 -0.114 0.000 2.027 33 L HA -0.052 4.287 4.340 -0.001 0.000 0.206 33 L C 1.939 178.636 176.870 -0.290 0.000 1.074 33 L CA 2.509 57.272 54.840 -0.129 0.000 0.745 33 L CB -1.180 40.892 42.059 0.021 0.000 0.898 33 L HN 0.948 nan 8.230 nan 0.000 0.433 34 N N -1.356 116.983 118.700 -0.602 0.000 2.166 34 N HA -0.224 4.515 4.740 -0.001 0.000 0.186 34 N C 1.591 176.852 175.510 -0.415 0.000 1.019 34 N CA 1.498 54.023 53.050 -0.875 0.000 0.856 34 N CB -0.545 37.059 38.487 -1.471 0.000 0.993 34 N HN 0.490 nan 8.380 nan 0.000 0.426 35 E N 0.108 120.137 120.200 -0.285 0.000 2.150 35 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 35 E C 2.030 178.565 176.600 -0.109 0.000 0.985 35 E CA 0.398 56.701 56.400 -0.161 0.000 0.814 35 E CB -0.049 29.581 29.700 -0.116 0.000 0.752 35 E HN 0.393 nan 8.360 nan 0.000 0.466 36 R N 0.712 121.134 120.500 -0.128 0.000 2.115 36 R HA -0.045 4.294 4.340 -0.001 0.000 0.226 36 R C 2.154 178.383 176.300 -0.117 0.000 1.100 36 R CA 0.633 56.678 56.100 -0.092 0.000 0.980 36 R CB 0.004 30.220 30.300 -0.140 0.000 0.875 36 R HN 0.147 nan 8.270 nan 0.000 0.445 37 I N 0.516 120.982 120.570 -0.175 0.000 2.315 37 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 37 I C 1.777 177.883 176.117 -0.019 0.000 1.117 37 I CA 0.645 61.860 61.300 -0.141 0.000 1.404 37 I CB -0.076 37.841 38.000 -0.138 0.000 1.071 37 I HN 0.189 nan 8.210 nan 0.000 0.419 38 L N 0.773 121.971 121.223 -0.041 0.000 2.056 38 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 38 L C 2.561 179.460 176.870 0.048 0.000 1.078 38 L CA 1.927 56.763 54.840 -0.007 0.000 0.749 38 L CB -1.024 41.009 42.059 -0.044 0.000 0.901 38 L HN 0.383 nan 8.230 nan 0.000 0.433 39 E N -1.430 118.812 120.200 0.071 0.000 2.072 39 E HA -0.264 4.085 4.350 -0.001 0.000 0.191 39 E C 2.267 178.971 176.600 0.172 0.000 0.985 39 E CA 1.124 57.585 56.400 0.101 0.000 0.801 39 E CB -0.460 29.298 29.700 0.097 0.000 0.750 39 E HN 0.285 nan 8.360 nan 0.000 0.452 40 F N 2.141 122.083 119.950 -0.012 0.000 2.126 40 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 40 F C 2.190 177.998 175.800 0.013 0.000 1.096 40 F CA 1.513 59.516 58.000 0.005 0.000 1.255 40 F CB -0.576 38.433 39.000 0.015 0.000 0.997 40 F HN 0.100 nan 8.300 nan 0.000 0.479 41 N N 0.480 119.307 118.700 0.213 0.000 2.061 41 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 41 N C 1.790 177.342 175.510 0.070 0.000 1.030 41 N CA 1.466 54.587 53.050 0.119 0.000 0.856 41 N CB -0.498 38.034 38.487 0.075 0.000 1.023 41 N HN 0.280 nan 8.380 nan 0.000 0.424 42 K N 0.505 120.938 120.400 0.055 0.000 2.147 42 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 42 K C 1.462 178.066 176.600 0.006 0.000 1.049 42 K CA 0.945 57.248 56.287 0.026 0.000 0.936 42 K CB 0.018 32.530 32.500 0.020 0.000 0.722 42 K HN 0.223 nan 8.250 nan 0.000 0.446 43 R N 0.645 121.139 120.500 -0.011 0.000 2.356 43 R HA 0.088 4.427 4.340 -0.001 0.000 0.234 43 R C 0.019 176.283 176.300 -0.060 0.000 0.929 43 R CA -0.039 56.026 56.100 -0.058 0.000 1.084 43 R CB -0.316 29.913 30.300 -0.119 0.000 1.105 43 R HN 0.285 nan 8.270 nan 0.000 0.515 44 N N 1.307 120.000 118.700 -0.012 0.000 2.727 44 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 44 N C -0.935 174.575 175.510 0.001 0.000 1.048 44 N CA 0.294 53.351 53.050 0.012 0.000 0.714 44 N CB -0.533 37.959 38.487 0.008 0.000 0.959 44 N HN 0.281 nan 8.380 nan 0.000 0.544 45 I N 1.175 121.730 120.570 -0.025 0.000 2.377 45 I HA 0.135 4.305 4.170 -0.001 0.000 0.293 45 I C 0.705 176.942 176.117 0.200 0.000 0.987 45 I CA -0.598 60.673 61.300 -0.049 0.000 1.185 45 I CB 1.681 39.402 38.000 -0.466 0.000 1.341 45 I HN -0.076 nan 8.210 nan 0.000 0.455 46 T N 5.530 120.223 114.554 0.232 0.000 2.829 46 T HA 0.180 4.529 4.350 -0.001 0.000 0.293 46 T C 0.387 175.359 174.700 0.453 0.000 0.970 46 T CA -0.304 61.993 62.100 0.330 0.000 1.168 46 T CB 0.368 69.391 68.868 0.259 0.000 0.911 46 T HN 0.677 nan 8.240 nan 0.000 0.535 47 A N 5.412 128.479 122.820 0.412 0.000 2.391 47 A HA 0.574 4.893 4.320 -0.001 0.000 0.316 47 A C 0.074 177.780 177.584 0.204 0.000 1.381 47 A CA -0.578 51.599 52.037 0.232 0.000 0.998 47 A CB -0.221 18.805 19.000 0.042 0.000 1.147 47 A HN 0.876 nan 8.150 nan 0.000 0.545 48 I N 3.283 123.969 120.570 0.193 0.000 2.404 48 I HA 0.344 4.513 4.170 -0.001 0.000 0.293 48 I C -0.488 175.694 176.117 0.108 0.000 0.992 48 I CA -0.460 60.963 61.300 0.204 0.000 1.149 48 I CB 1.906 40.066 38.000 0.267 0.000 1.315 48 I HN 0.490 nan 8.210 nan 0.000 0.446 49 I N 5.806 126.435 120.570 0.099 0.000 2.307 49 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 49 I C 0.425 176.613 176.117 0.120 0.000 1.021 49 I CA -0.422 60.921 61.300 0.072 0.000 1.224 49 I CB 1.402 39.428 38.000 0.043 0.000 1.376 49 I HN 0.576 nan 8.210 nan 0.000 0.470 50 A N 6.067 128.967 122.820 0.133 0.000 2.320 50 A HA 0.347 4.666 4.320 -0.001 0.000 0.287 50 A C -0.070 177.672 177.584 0.263 0.000 1.181 50 A CA -0.317 51.841 52.037 0.202 0.000 0.831 50 A CB 0.398 19.478 19.000 0.132 0.000 1.102 50 A HN 0.782 nan 8.150 nan 0.000 0.513 51 E N 1.949 122.326 120.200 0.294 0.000 2.191 51 E HA 0.436 4.785 4.350 -0.001 0.000 0.278 51 E C -1.673 175.122 176.600 0.324 0.000 0.972 51 E CA -0.519 56.035 56.400 0.258 0.000 0.804 51 E CB 0.879 30.661 29.700 0.136 0.000 1.110 51 E HN 0.621 nan 8.360 nan 0.000 0.394 52 Y N 5.128 125.542 120.300 0.190 0.000 2.342 52 Y HA 0.328 4.877 4.550 -0.001 0.000 0.338 52 Y C -1.224 174.680 175.900 0.006 0.000 0.965 52 Y CA -0.569 57.548 58.100 0.028 0.000 1.159 52 Y CB 0.578 39.109 38.460 0.119 0.000 1.157 52 Y HN 0.442 nan 8.280 nan 0.000 0.486 53 K N 5.165 125.158 120.400 -0.678 0.000 2.616 53 K HA 0.405 4.724 4.320 -0.001 0.000 0.255 53 K C -0.832 175.504 176.600 -0.440 0.000 0.995 53 K CA -0.881 55.171 56.287 -0.391 0.000 0.860 53 K CB 1.443 33.930 32.500 -0.023 0.000 1.264 53 K HN 0.694 nan 8.250 nan 0.000 0.451 54 R N 1.296 121.568 120.500 -0.380 0.000 2.276 54 R HA 0.052 4.391 4.340 -0.001 0.000 0.203 54 R C 0.181 176.408 176.300 -0.121 0.000 1.017 54 R CA 0.568 56.521 56.100 -0.246 0.000 1.010 54 R CB 0.097 30.319 30.300 -0.129 0.000 0.900 54 R HN 0.567 nan 8.270 nan 0.000 0.469 55 K N 0.530 120.896 120.400 -0.056 0.000 2.546 55 K HA 0.284 4.603 4.320 -0.001 0.000 0.264 55 K C -1.621 174.947 176.600 -0.053 0.000 0.937 55 K CA -0.548 55.703 56.287 -0.062 0.000 0.833 55 K CB 1.954 34.410 32.500 -0.073 0.000 1.378 55 K HN 0.047 nan 8.250 nan 0.000 0.432 56 S N 1.455 117.041 115.700 -0.189 0.000 2.587 56 S HA 0.416 4.885 4.470 -0.001 0.000 0.269 56 S C -2.624 171.726 174.600 -0.418 0.000 1.154 56 S CA -1.014 56.944 58.200 -0.403 0.000 0.824 56 S CB 1.581 64.780 63.200 -0.001 0.000 1.118 56 S HN 0.426 nan 8.310 nan 0.000 0.462 57 P HA 0.035 nan 4.420 nan 0.000 0.220 57 P C 0.473 177.608 177.300 -0.275 0.000 1.148 57 P CA 1.042 63.841 63.100 -0.501 0.000 0.803 57 P CB -0.034 31.183 31.700 -0.805 0.000 0.782 58 S N -1.086 114.511 115.700 -0.172 0.000 2.460 58 S HA 0.655 5.124 4.470 -0.001 0.000 0.211 58 S C 0.323 174.886 174.600 -0.061 0.000 1.312 58 S CA -0.328 57.821 58.200 -0.086 0.000 1.256 58 S CB 0.012 63.197 63.200 -0.025 0.000 1.086 58 S HN 0.206 nan 8.310 nan 0.000 0.507 59 G N 0.763 109.512 108.800 -0.084 0.000 2.325 59 G HA2 0.423 4.383 3.960 -0.001 0.000 0.297 59 G HA3 0.423 4.383 3.960 -0.001 0.000 0.297 59 G C -1.879 172.975 174.900 -0.077 0.000 1.448 59 G CA -0.951 44.111 45.100 -0.064 0.000 0.838 59 G HN 0.236 nan 8.290 nan 0.000 0.579 60 L N 0.960 122.146 121.223 -0.062 0.000 2.379 60 L HA 0.489 4.828 4.340 -0.001 0.000 0.269 60 L C 0.136 176.965 176.870 -0.067 0.000 1.084 60 L CA -0.747 54.055 54.840 -0.063 0.000 0.802 60 L CB 1.054 43.084 42.059 -0.049 0.000 1.175 60 L HN 0.511 nan 8.230 nan 0.000 0.448 61 D N 0.563 120.922 120.400 -0.069 0.000 2.443 61 D HA 0.237 4.876 4.640 -0.001 0.000 0.239 61 D C -0.337 175.923 176.300 -0.066 0.000 1.136 61 D CA 0.298 54.256 54.000 -0.071 0.000 0.879 61 D CB 1.079 41.841 40.800 -0.063 0.000 1.195 61 D HN 0.211 nan 8.370 nan 0.000 0.443 62 V N 2.114 121.978 119.914 -0.082 0.000 2.447 62 V HA 0.203 4.322 4.120 -0.001 0.000 0.292 62 V C -0.809 175.233 176.094 -0.088 0.000 1.021 62 V CA -0.657 61.593 62.300 -0.083 0.000 0.850 62 V CB 1.320 33.084 31.823 -0.099 0.000 1.005 62 V HN 0.400 nan 8.190 nan 0.000 0.426 63 E N 6.156 126.326 120.200 -0.050 0.000 2.259 63 E HA 0.578 4.927 4.350 -0.001 0.000 0.281 63 E C -0.437 176.159 176.600 -0.005 0.000 1.027 63 E CA -0.510 55.877 56.400 -0.021 0.000 0.838 63 E CB 1.889 31.586 29.700 -0.005 0.000 1.066 63 E HN 0.664 nan 8.360 nan 0.000 0.401 64 R N 2.151 122.675 120.500 0.040 0.000 2.629 64 R HA 0.101 4.440 4.340 -0.001 0.000 0.266 64 R C -1.698 174.701 176.300 0.165 0.000 1.051 64 R CA -0.744 55.402 56.100 0.077 0.000 0.895 64 R CB 1.475 31.795 30.300 0.034 0.000 1.246 64 R HN 0.468 nan 8.270 nan 0.000 0.459 65 D N 4.621 125.094 120.400 0.120 0.000 2.383 65 D HA 0.123 4.762 4.640 -0.001 0.000 0.252 65 D C -1.330 175.006 176.300 0.060 0.000 1.166 65 D CA -1.777 52.276 54.000 0.089 0.000 0.879 65 D CB 1.477 42.313 40.800 0.061 0.000 1.164 65 D HN 0.241 nan 8.370 nan 0.000 0.462 66 P HA -0.187 nan 4.420 nan 0.000 0.214 66 P C 1.604 178.814 177.300 -0.151 0.000 1.162 66 P CA 0.768 63.617 63.100 -0.419 0.000 0.879 66 P CB 0.202 31.609 31.700 -0.488 0.000 0.786 67 I N 0.735 121.266 120.570 -0.065 0.000 2.208 67 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 67 I C 2.635 178.780 176.117 0.047 0.000 1.097 67 I CA 1.497 62.790 61.300 -0.011 0.000 1.363 67 I CB -1.716 36.282 38.000 -0.004 0.000 1.051 67 I HN 0.153 nan 8.210 nan 0.000 0.413 68 E N 0.241 120.488 120.200 0.079 0.000 2.072 68 E HA -0.273 4.076 4.350 -0.001 0.000 0.191 68 E C 2.428 179.148 176.600 0.200 0.000 0.985 68 E CA 0.982 57.455 56.400 0.122 0.000 0.801 68 E CB -0.273 29.489 29.700 0.104 0.000 0.750 68 E HN 0.437 nan 8.360 nan 0.000 0.452 69 Y N 1.375 121.722 120.300 0.079 0.000 2.145 69 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 69 Y C 2.431 178.442 175.900 0.185 0.000 1.145 69 Y CA 2.053 60.241 58.100 0.146 0.000 1.148 69 Y CB -0.478 38.091 38.460 0.181 0.000 0.981 69 Y HN 0.023 nan 8.280 nan 0.000 0.507 70 S N 0.431 116.209 115.700 0.130 0.000 2.359 70 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 70 S C 1.859 176.470 174.600 0.018 0.000 1.035 70 S CA 1.772 59.988 58.200 0.026 0.000 1.018 70 S CB -0.326 62.885 63.200 0.018 0.000 0.876 70 S HN 0.451 nan 8.310 nan 0.000 0.448 71 K N 0.134 120.568 120.400 0.057 0.000 2.209 71 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 71 K C 1.852 178.492 176.600 0.066 0.000 1.048 71 K CA 1.106 57.420 56.287 0.046 0.000 0.940 71 K CB -0.247 32.286 32.500 0.056 0.000 0.729 71 K HN 0.396 nan 8.250 nan 0.000 0.451 72 F N 1.282 121.227 119.950 -0.007 0.000 2.187 72 F HA -0.092 4.434 4.527 -0.001 0.000 0.295 72 F C 2.013 177.848 175.800 0.058 0.000 1.091 72 F CA 1.051 59.074 58.000 0.039 0.000 1.308 72 F CB 0.052 39.086 39.000 0.057 0.000 1.030 72 F HN -0.139 nan 8.300 nan 0.000 0.487 73 M N 0.413 120.038 119.600 0.042 0.000 2.394 73 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 73 M C 2.045 178.295 176.300 -0.083 0.000 1.073 73 M CA 1.121 56.401 55.300 -0.032 0.000 1.111 73 M CB -1.411 31.108 32.600 -0.136 0.000 1.401 73 M HN 0.370 nan 8.290 nan 0.000 0.448 74 E N 0.575 120.714 120.200 -0.102 0.000 2.333 74 E HA -0.203 4.146 4.350 -0.001 0.000 0.198 74 E C 1.716 178.204 176.600 -0.186 0.000 1.007 74 E CA 1.003 57.339 56.400 -0.106 0.000 0.845 74 E CB 0.194 29.845 29.700 -0.081 0.000 0.766 74 E HN 0.431 nan 8.360 nan 0.000 0.507 75 R N -1.416 118.865 120.500 -0.364 0.000 2.210 75 R HA 0.000 4.339 4.340 -0.001 0.000 0.203 75 R C 1.081 176.899 176.300 -0.805 0.000 1.010 75 R CA 0.995 56.714 56.100 -0.636 0.000 1.008 75 R CB 0.143 29.870 30.300 -0.955 0.000 0.923 75 R HN 0.256 nan 8.270 nan 0.000 0.469 76 Y N -0.802 119.413 120.300 -0.141 0.000 2.609 76 Y HA 0.441 4.990 4.550 -0.001 0.000 0.281 76 Y C 0.947 176.890 175.900 0.072 0.000 1.132 76 Y CA -0.432 57.642 58.100 -0.044 0.000 1.264 76 Y CB -0.126 38.272 38.460 -0.103 0.000 1.325 76 Y HN -0.087 nan 8.280 nan 0.000 0.514 77 A N 0.499 123.419 122.820 0.167 0.000 2.351 77 A HA 0.323 4.642 4.320 -0.001 0.000 0.257 77 A C 1.324 178.914 177.584 0.009 0.000 1.087 77 A CA -0.018 52.088 52.037 0.115 0.000 0.798 77 A CB 0.615 19.659 19.000 0.072 0.000 1.033 77 A HN 0.217 nan 8.150 nan 0.000 0.488 78 V N 1.429 121.251 119.914 -0.154 0.000 2.871 78 V HA 0.362 4.481 4.120 -0.001 0.000 0.256 78 V C 1.034 176.970 176.094 -0.263 0.000 1.082 78 V CA 2.179 64.160 62.300 -0.531 0.000 1.105 78 V CB -0.437 30.904 31.823 -0.804 0.000 0.713 78 V HN 1.420 nan 8.190 nan 0.000 0.473 79 G N -1.410 107.320 108.800 -0.117 0.000 2.495 79 G HA2 0.497 4.456 3.960 -0.001 0.000 0.294 79 G HA3 0.497 4.456 3.960 -0.001 0.000 0.294 79 G C -1.984 172.915 174.900 -0.002 0.000 1.397 79 G CA -0.755 44.310 45.100 -0.057 0.000 0.790 79 G HN 0.125 nan 8.290 nan 0.000 0.486 80 L N 0.346 121.579 121.223 0.017 0.000 2.354 80 L HA 0.748 5.087 4.340 -0.001 0.000 0.269 80 L C 0.013 176.923 176.870 0.067 0.000 1.005 80 L CA -0.991 53.885 54.840 0.061 0.000 0.819 80 L CB 2.382 44.479 42.059 0.063 0.000 1.311 80 L HN 0.529 nan 8.230 nan 0.000 0.423 81 S N 3.467 119.229 115.700 0.103 0.000 2.566 81 S HA 0.604 5.073 4.470 -0.001 0.000 0.324 81 S C -0.701 173.969 174.600 0.117 0.000 1.081 81 S CA -0.629 57.614 58.200 0.071 0.000 1.105 81 S CB 0.292 63.519 63.200 0.045 0.000 0.981 81 S HN 0.332 nan 8.310 nan 0.000 0.464 82 I N 5.397 126.023 120.570 0.093 0.000 2.354 82 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 82 I C -0.096 176.073 176.117 0.087 0.000 0.989 82 I CA -0.911 60.474 61.300 0.141 0.000 1.188 82 I CB 1.312 39.378 38.000 0.111 0.000 1.342 82 I HN 0.491 nan 8.210 nan 0.000 0.457 83 L N 6.337 127.622 121.223 0.103 0.000 2.380 83 L HA 0.241 4.580 4.340 -0.001 0.000 0.273 83 L C 1.225 178.159 176.870 0.106 0.000 1.138 83 L CA 0.477 55.332 54.840 0.026 0.000 0.832 83 L CB 1.268 43.318 42.059 -0.014 0.000 1.124 83 L HN 0.786 nan 8.230 nan 0.000 0.454 84 T N -1.925 112.687 114.554 0.097 0.000 3.091 84 T HA 0.143 4.492 4.350 -0.001 0.000 0.277 84 T C 0.455 175.234 174.700 0.132 0.000 0.996 84 T CA -0.417 61.773 62.100 0.150 0.000 0.897 84 T CB 0.411 69.430 68.868 0.252 0.000 1.109 84 T HN 0.395 nan 8.240 nan 0.000 0.534 85 E N 2.072 122.383 120.200 0.184 0.000 2.290 85 E HA 0.143 4.492 4.350 -0.001 0.000 0.277 85 E C 0.391 177.160 176.600 0.281 0.000 1.035 85 E CA 0.135 56.713 56.400 0.297 0.000 0.873 85 E CB 1.023 31.049 29.700 0.543 0.000 1.029 85 E HN 0.512 nan 8.360 nan 0.000 0.419 86 E N 3.921 124.225 120.200 0.172 0.000 2.008 86 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 86 E C 1.726 178.370 176.600 0.074 0.000 0.986 86 E CA 0.816 57.274 56.400 0.097 0.000 0.807 86 E CB 0.038 29.748 29.700 0.017 0.000 0.766 86 E HN 0.433 nan 8.360 nan 0.000 0.450 87 K N 0.296 120.712 120.400 0.026 0.000 1.991 87 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 87 K C 1.870 178.287 176.600 -0.306 0.000 1.049 87 K CA 1.627 57.804 56.287 -0.184 0.000 0.932 87 K CB -0.093 32.202 32.500 -0.341 0.000 0.717 87 K HN 0.127 nan 8.250 nan 0.000 0.441 88 Y N -1.799 118.491 120.300 -0.016 0.000 2.510 88 Y HA 0.078 4.627 4.550 -0.002 0.000 0.273 88 Y C 1.084 176.673 175.900 -0.518 0.000 1.119 88 Y CA 0.266 58.185 58.100 -0.301 0.000 1.286 88 Y CB 0.463 38.673 38.460 -0.417 0.000 1.061 88 Y HN 0.021 nan 8.280 nan 0.000 0.542 89 F N -1.401 118.641 119.950 0.153 0.000 2.746 89 F HA 0.237 4.763 4.527 -0.001 0.000 0.320 89 F C 0.836 176.662 175.800 0.043 0.000 1.097 89 F CA -0.321 57.738 58.000 0.099 0.000 1.195 89 F CB 0.119 39.218 39.000 0.164 0.000 1.056 89 F HN -0.089 nan 8.300 nan 0.000 0.562 90 N N 1.218 120.013 118.700 0.159 0.000 2.708 90 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 90 N C 0.431 176.018 175.510 0.128 0.000 1.097 90 N CA 0.607 53.712 53.050 0.092 0.000 0.710 90 N CB -0.686 37.823 38.487 0.036 0.000 1.032 90 N HN 0.470 nan 8.380 nan 0.000 0.551 91 G N -0.568 108.338 108.800 0.175 0.000 2.502 91 G HA2 0.640 4.599 3.960 -0.001 0.000 0.305 91 G HA3 0.640 4.599 3.960 -0.001 0.000 0.305 91 G C -0.191 174.775 174.900 0.109 0.000 1.190 91 G CA 0.466 45.665 45.100 0.166 0.000 0.933 91 G HN 0.464 nan 8.290 nan 0.000 0.503 92 S N -1.581 114.188 115.700 0.114 0.000 2.588 92 S HA 0.348 4.817 4.470 -0.001 0.000 0.269 92 S C 0.125 174.829 174.600 0.173 0.000 1.157 92 S CA -0.711 57.533 58.200 0.073 0.000 0.824 92 S CB 0.939 64.181 63.200 0.069 0.000 1.126 92 S HN 0.376 nan 8.310 nan 0.000 0.464 93 Y N 1.103 121.404 120.300 0.003 0.000 2.181 93 Y HA 0.029 4.578 4.550 -0.001 0.000 0.288 93 Y C 2.564 178.391 175.900 -0.122 0.000 1.146 93 Y CA 1.488 59.534 58.100 -0.091 0.000 1.164 93 Y CB -0.752 37.650 38.460 -0.096 0.000 0.982 93 Y HN 0.718 nan 8.280 nan 0.000 0.515 94 E N -0.320 119.960 120.200 0.133 0.000 2.058 94 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 94 E C 2.184 178.798 176.600 0.023 0.000 0.997 94 E CA 1.846 58.285 56.400 0.065 0.000 0.801 94 E CB -0.626 29.127 29.700 0.088 0.000 0.746 94 E HN 0.395 nan 8.360 nan 0.000 0.450 95 T N 2.218 116.797 114.554 0.042 0.000 2.737 95 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 95 T C 1.944 176.629 174.700 -0.026 0.000 1.040 95 T CA 0.943 63.048 62.100 0.008 0.000 1.142 95 T CB -0.245 68.654 68.868 0.051 0.000 0.861 95 T HN 0.127 nan 8.240 nan 0.000 0.456 96 L N 0.573 121.789 121.223 -0.012 0.000 2.044 96 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 96 L C 2.891 179.696 176.870 -0.108 0.000 1.075 96 L CA 1.326 56.133 54.840 -0.055 0.000 0.747 96 L CB -0.346 41.675 42.059 -0.064 0.000 0.903 96 L HN 0.180 nan 8.230 nan 0.000 0.435 97 R N 0.448 120.862 120.500 -0.144 0.000 2.094 97 R HA -0.244 4.095 4.340 -0.001 0.000 0.239 97 R C 2.236 178.487 176.300 -0.082 0.000 1.137 97 R CA 2.022 58.030 56.100 -0.154 0.000 0.943 97 R CB -0.152 30.056 30.300 -0.154 0.000 0.850 97 R HN 0.353 nan 8.270 nan 0.000 0.433 98 K N 0.058 120.426 120.400 -0.053 0.000 2.057 98 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 98 K C 2.193 178.765 176.600 -0.047 0.000 1.049 98 K CA 1.722 57.987 56.287 -0.038 0.000 0.931 98 K CB -0.171 32.313 32.500 -0.028 0.000 0.714 98 K HN 0.261 nan 8.250 nan 0.000 0.440 99 I N 0.985 121.518 120.570 -0.061 0.000 2.252 99 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 99 I C 2.477 178.563 176.117 -0.053 0.000 1.102 99 I CA 0.950 62.215 61.300 -0.059 0.000 1.385 99 I CB -0.338 37.619 38.000 -0.072 0.000 1.064 99 I HN 0.143 nan 8.210 nan 0.000 0.414 100 A N -0.011 122.769 122.820 -0.066 0.000 1.978 100 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 100 A C 2.416 179.963 177.584 -0.063 0.000 1.170 100 A CA 2.198 54.191 52.037 -0.073 0.000 0.636 100 A CB -0.593 18.345 19.000 -0.105 0.000 0.810 100 A HN 0.418 nan 8.150 nan 0.000 0.448 101 S N -0.104 115.563 115.700 -0.054 0.000 2.461 101 S HA -0.028 4.441 4.470 -0.001 0.000 0.228 101 S C 1.958 176.539 174.600 -0.032 0.000 1.005 101 S CA 1.109 59.285 58.200 -0.041 0.000 0.942 101 S CB -0.012 63.169 63.200 -0.031 0.000 0.776 101 S HN 0.659 nan 8.310 nan 0.000 0.514 102 S N 0.809 116.490 115.700 -0.031 0.000 2.486 102 S HA 0.190 4.659 4.470 -0.001 0.000 0.220 102 S C 0.701 175.286 174.600 -0.025 0.000 1.011 102 S CA 0.035 58.221 58.200 -0.023 0.000 0.921 102 S CB 0.058 63.247 63.200 -0.018 0.000 0.785 102 S HN 0.479 nan 8.310 nan 0.000 0.517 103 V N -0.154 119.741 119.914 -0.031 0.000 3.046 103 V HA 0.799 4.918 4.120 -0.001 0.000 0.316 103 V C 0.100 176.172 176.094 -0.036 0.000 1.104 103 V CA -0.582 61.699 62.300 -0.032 0.000 1.006 103 V CB 2.068 33.872 31.823 -0.031 0.000 1.058 103 V HN 0.123 nan 8.190 nan 0.000 0.440 104 S N 1.660 117.338 115.700 -0.036 0.000 2.663 104 S HA 0.420 4.889 4.470 -0.001 0.000 0.243 104 S C 0.295 174.875 174.600 -0.034 0.000 1.009 104 S CA -0.028 58.151 58.200 -0.035 0.000 0.988 104 S CB -0.765 62.416 63.200 -0.031 0.000 0.896 104 S HN 1.070 nan 8.310 nan 0.000 0.502 105 I N -1.528 119.021 120.570 -0.036 0.000 2.664 105 I HA 0.658 4.827 4.170 -0.001 0.000 0.308 105 I C -3.079 173.013 176.117 -0.042 0.000 0.984 105 I CA -3.031 58.245 61.300 -0.038 0.000 1.213 105 I CB 0.420 38.396 38.000 -0.040 0.000 1.379 105 I HN -0.239 nan 8.210 nan 0.000 0.501 106 P HA 0.252 nan 4.420 nan 0.000 0.266 106 P C -0.931 176.354 177.300 -0.026 0.000 1.195 106 P CA 0.346 63.422 63.100 -0.041 0.000 0.768 106 P CB 0.464 32.134 31.700 -0.049 0.000 0.838 107 I N 2.498 123.055 120.570 -0.023 0.000 2.465 107 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 107 I C -0.251 175.862 176.117 -0.006 0.000 1.014 107 I CA -0.860 60.432 61.300 -0.013 0.000 1.093 107 I CB 1.786 39.767 38.000 -0.031 0.000 1.267 107 I HN 0.159 nan 8.210 nan 0.000 0.431 108 L N 6.775 128.002 121.223 0.006 0.000 2.296 108 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 108 L C -0.546 176.315 176.870 -0.015 0.000 1.023 108 L CA -0.626 54.214 54.840 0.000 0.000 0.812 108 L CB 1.524 43.582 42.059 -0.002 0.000 1.223 108 L HN 0.704 nan 8.230 nan 0.000 0.421 109 M N 5.580 125.164 119.600 -0.027 0.000 2.094 109 M HA 0.224 4.703 4.480 -0.001 0.000 0.348 109 M C -0.782 175.487 176.300 -0.052 0.000 1.267 109 M CA -0.398 54.886 55.300 -0.027 0.000 1.125 109 M CB 0.447 33.031 32.600 -0.028 0.000 1.527 109 M HN 0.422 nan 8.290 nan 0.000 0.447 110 K N 4.039 124.397 120.400 -0.069 0.000 2.267 110 K HA 0.284 4.603 4.320 -0.001 0.000 0.282 110 K C -1.202 175.292 176.600 -0.177 0.000 1.078 110 K CA -0.125 56.067 56.287 -0.158 0.000 0.903 110 K CB 0.637 33.034 32.500 -0.173 0.000 1.111 110 K HN 0.668 nan 8.250 nan 0.000 0.475 111 D N 2.342 122.599 120.400 -0.239 0.000 2.779 111 D HA 0.230 4.869 4.640 -0.001 0.000 0.331 111 D C -1.317 174.757 176.300 -0.376 0.000 1.331 111 D CA -0.557 53.349 54.000 -0.158 0.000 0.866 111 D CB 0.639 41.471 40.800 0.052 0.000 1.409 111 D HN 0.259 nan 8.370 nan 0.000 0.486 112 F N 1.425 121.387 119.950 0.020 0.000 2.359 112 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 112 F C 0.483 176.295 175.800 0.020 0.000 1.132 112 F CA -0.495 57.509 58.000 0.006 0.000 1.246 112 F CB 0.188 39.195 39.000 0.011 0.000 1.569 112 F HN 0.056 nan 8.300 nan 0.000 0.561 113 I N 3.204 123.806 120.570 0.053 0.000 2.421 113 I HA 0.045 4.214 4.170 -0.001 0.000 0.291 113 I C 1.013 177.167 176.117 0.060 0.000 1.089 113 I CA 0.038 61.378 61.300 0.067 0.000 1.354 113 I CB 0.594 38.619 38.000 0.041 0.000 1.413 113 I HN 0.431 nan 8.210 nan 0.000 0.513 114 V N 2.815 122.771 119.914 0.070 0.000 3.451 114 V HA 0.280 4.399 4.120 -0.001 0.000 0.288 114 V C 0.239 176.348 176.094 0.024 0.000 1.502 114 V CA -0.001 62.324 62.300 0.042 0.000 1.026 114 V CB -0.495 31.355 31.823 0.045 0.000 0.840 114 V HN 0.763 nan 8.190 nan 0.000 0.437 115 K N -0.399 120.022 120.400 0.036 0.000 2.480 115 K HA 0.601 4.920 4.320 -0.001 0.000 0.258 115 K C -0.140 176.467 176.600 0.012 0.000 0.990 115 K CA -0.568 55.725 56.287 0.010 0.000 0.857 115 K CB 2.396 34.908 32.500 0.020 0.000 1.384 115 K HN -0.087 nan 8.250 nan 0.000 0.446 116 E N 0.441 120.599 120.200 -0.071 0.000 2.150 116 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 116 E C 1.550 178.204 176.600 0.089 0.000 0.985 116 E CA 1.699 58.017 56.400 -0.137 0.000 0.814 116 E CB 0.036 29.369 29.700 -0.611 0.000 0.752 116 E HN 0.719 nan 8.360 nan 0.000 0.466 117 S N 0.804 116.555 115.700 0.084 0.000 2.442 117 S HA -0.205 4.264 4.470 -0.001 0.000 0.236 117 S C 1.850 176.560 174.600 0.182 0.000 1.007 117 S CA 0.792 59.083 58.200 0.152 0.000 0.965 117 S CB -0.172 63.101 63.200 0.122 0.000 0.773 117 S HN 0.243 nan 8.310 nan 0.000 0.504 118 Q N 0.431 120.332 119.800 0.168 0.000 2.297 118 Q HA 0.182 4.521 4.340 -0.001 0.000 0.204 118 Q C 1.954 178.043 176.000 0.147 0.000 0.962 118 Q CA 1.056 56.965 55.803 0.176 0.000 0.879 118 Q CB -0.322 28.516 28.738 0.167 0.000 0.947 118 Q HN 0.639 nan 8.270 nan 0.000 0.462 119 I N 0.524 121.215 120.570 0.201 0.000 2.584 119 I HA -0.181 3.988 4.170 -0.001 0.000 0.255 119 I C 1.387 177.577 176.117 0.122 0.000 1.145 119 I CA 0.573 61.991 61.300 0.197 0.000 1.462 119 I CB -0.064 38.162 38.000 0.375 0.000 1.102 119 I HN 0.088 nan 8.210 nan 0.000 0.433 120 D N 1.206 121.748 120.400 0.236 0.000 2.117 120 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 120 D C 1.667 178.020 176.300 0.089 0.000 0.987 120 D CA 1.271 55.380 54.000 0.181 0.000 0.829 120 D CB -0.280 40.693 40.800 0.287 0.000 0.961 120 D HN 0.277 nan 8.370 nan 0.000 0.460 121 D N 0.950 121.393 120.400 0.071 0.000 2.087 121 D HA -0.136 4.503 4.640 -0.001 0.000 0.192 121 D C 2.090 178.260 176.300 -0.217 0.000 0.993 121 D CA 1.514 55.477 54.000 -0.061 0.000 0.828 121 D CB -0.525 40.182 40.800 -0.154 0.000 0.968 121 D HN 0.130 nan 8.370 nan 0.000 0.448 122 A N 0.182 122.900 122.820 -0.171 0.000 1.917 122 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 122 A C 2.251 179.719 177.584 -0.194 0.000 1.182 122 A CA 1.668 53.595 52.037 -0.183 0.000 0.633 122 A CB -1.162 17.786 19.000 -0.087 0.000 0.819 122 A HN 0.344 nan 8.150 nan 0.000 0.448 123 Y N 1.133 121.240 120.300 -0.321 0.000 2.114 123 Y HA -0.231 4.319 4.550 -0.002 0.000 0.284 123 Y C 2.144 177.905 175.900 -0.231 0.000 1.143 123 Y CA 2.229 60.090 58.100 -0.398 0.000 1.135 123 Y CB -0.629 37.325 38.460 -0.843 0.000 0.980 123 Y HN 0.492 nan 8.280 nan 0.000 0.499 124 N N -0.633 117.980 118.700 -0.144 0.000 2.244 124 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 124 N C 1.402 176.839 175.510 -0.120 0.000 1.016 124 N CA 0.791 53.814 53.050 -0.045 0.000 0.866 124 N CB -0.082 38.556 38.487 0.251 0.000 0.980 124 N HN 0.215 nan 8.380 nan 0.000 0.430 125 L N -0.525 120.500 121.223 -0.330 0.000 2.313 125 L HA 0.079 4.418 4.340 -0.001 0.000 0.214 125 L C 1.666 178.343 176.870 -0.321 0.000 1.119 125 L CA 1.393 55.929 54.840 -0.506 0.000 0.809 125 L CB -1.151 40.498 42.059 -0.683 0.000 0.933 125 L HN 0.414 nan 8.230 nan 0.000 0.449 126 G N -1.730 106.890 108.800 -0.301 0.000 2.205 126 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.180 126 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.180 126 G C 0.543 175.322 174.900 -0.202 0.000 1.004 126 G CA 0.016 44.967 45.100 -0.249 0.000 0.670 126 G HN 0.591 nan 8.290 nan 0.000 0.496 127 A N 0.353 123.056 122.820 -0.194 0.000 2.445 127 A HA 0.542 4.861 4.320 -0.001 0.000 0.242 127 A C 1.024 178.545 177.584 -0.104 0.000 1.075 127 A CA 0.847 52.809 52.037 -0.124 0.000 0.777 127 A CB 0.310 19.247 19.000 -0.105 0.000 1.013 127 A HN 0.201 nan 8.150 nan 0.000 0.493 128 D N -0.336 120.030 120.400 -0.057 0.000 2.367 128 D HA 0.109 4.748 4.640 -0.001 0.000 0.207 128 D C 0.484 176.792 176.300 0.013 0.000 1.034 128 D CA 1.243 55.227 54.000 -0.028 0.000 0.861 128 D CB 0.626 41.410 40.800 -0.026 0.000 0.943 128 D HN 0.556 nan 8.370 nan 0.000 0.515 129 T N -0.648 113.916 114.554 0.017 0.000 2.739 129 T HA 0.441 4.791 4.350 -0.001 0.000 0.303 129 T C -1.934 172.779 174.700 0.023 0.000 1.389 129 T CA -0.546 61.584 62.100 0.050 0.000 1.001 129 T CB 1.820 70.760 68.868 0.119 0.000 1.436 129 T HN -0.254 nan 8.240 nan 0.000 0.500 130 V N 1.638 121.568 119.914 0.027 0.000 3.078 130 V HA 0.761 4.880 4.120 -0.001 0.000 0.311 130 V C -1.042 175.026 176.094 -0.043 0.000 1.138 130 V CA -0.913 61.384 62.300 -0.006 0.000 1.007 130 V CB 2.101 33.935 31.823 0.018 0.000 1.045 130 V HN 0.921 nan 8.190 nan 0.000 0.432 131 L N 4.602 125.773 121.223 -0.086 0.000 2.282 131 L HA 0.644 4.983 4.340 -0.001 0.000 0.288 131 L C -1.132 175.664 176.870 -0.124 0.000 1.033 131 L CA 0.196 54.953 54.840 -0.139 0.000 0.807 131 L CB 1.017 42.958 42.059 -0.195 0.000 1.209 131 L HN 0.539 nan 8.230 nan 0.000 0.423 132 L N 6.657 127.813 121.223 -0.111 0.000 2.333 132 L HA 0.507 4.846 4.340 -0.001 0.000 0.280 132 L C -0.684 176.126 176.870 -0.099 0.000 1.004 132 L CA -0.536 54.255 54.840 -0.081 0.000 0.820 132 L CB 1.778 43.814 42.059 -0.038 0.000 1.247 132 L HN 0.561 nan 8.230 nan 0.000 0.416 133 I N 3.443 123.954 120.570 -0.098 0.000 2.307 133 I HA 0.115 4.284 4.170 -0.001 0.000 0.289 133 I C 1.244 177.331 176.117 -0.050 0.000 1.021 133 I CA -0.410 60.837 61.300 -0.088 0.000 1.224 133 I CB 1.798 39.736 38.000 -0.102 0.000 1.376 133 I HN 0.435 nan 8.210 nan 0.000 0.470 134 V N 6.163 126.050 119.914 -0.046 0.000 2.332 134 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 134 V C 2.406 178.484 176.094 -0.028 0.000 1.055 134 V CA 2.241 64.522 62.300 -0.033 0.000 1.038 134 V CB -0.841 30.965 31.823 -0.029 0.000 0.651 134 V HN 0.907 nan 8.190 nan 0.000 0.450 135 K N 1.392 121.777 120.400 -0.025 0.000 2.515 135 K HA -0.066 4.254 4.320 -0.001 0.000 0.196 135 K C 1.737 178.318 176.600 -0.031 0.000 1.038 135 K CA 1.870 58.143 56.287 -0.024 0.000 0.967 135 K CB -0.417 32.071 32.500 -0.020 0.000 0.780 135 K HN 0.707 nan 8.250 nan 0.000 0.483 136 I N -2.612 117.941 120.570 -0.028 0.000 4.070 136 I HA 0.236 4.406 4.170 -0.001 0.000 0.328 136 I C -0.306 175.788 176.117 -0.039 0.000 1.298 136 I CA -0.629 60.651 61.300 -0.032 0.000 1.173 136 I CB 0.297 38.298 38.000 0.001 0.000 1.051 136 I HN -0.093 nan 8.210 nan 0.000 0.409 137 L N 1.817 123.019 121.223 -0.036 0.000 2.322 137 L HA 0.524 4.863 4.340 -0.001 0.000 0.269 137 L C 0.606 177.447 176.870 -0.048 0.000 1.012 137 L CA -0.352 54.463 54.840 -0.040 0.000 0.815 137 L CB 1.812 43.855 42.059 -0.027 0.000 1.295 137 L HN 0.276 nan 8.230 nan 0.000 0.438 138 T N -2.557 111.964 114.554 -0.056 0.000 2.847 138 T HA 0.232 4.581 4.350 -0.001 0.000 0.279 138 T C 0.922 175.601 174.700 -0.034 0.000 0.984 138 T CA -0.412 61.656 62.100 -0.054 0.000 0.988 138 T CB 0.791 69.618 68.868 -0.068 0.000 1.040 138 T HN 0.677 nan 8.240 nan 0.000 0.528 139 E N 0.184 120.367 120.200 -0.027 0.000 2.085 139 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 139 E C 2.298 178.888 176.600 -0.016 0.000 0.994 139 E CA 0.882 57.271 56.400 -0.017 0.000 0.801 139 E CB -0.025 29.668 29.700 -0.013 0.000 0.743 139 E HN 0.651 nan 8.360 nan 0.000 0.453 140 R N 0.351 120.839 120.500 -0.020 0.000 2.073 140 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 140 R C 2.173 178.462 176.300 -0.018 0.000 1.134 140 R CA 1.827 57.916 56.100 -0.018 0.000 0.952 140 R CB -0.045 30.241 30.300 -0.022 0.000 0.850 140 R HN 0.240 nan 8.270 nan 0.000 0.433 141 E N 0.493 120.678 120.200 -0.025 0.000 2.051 141 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 141 E C 2.157 178.750 176.600 -0.011 0.000 0.991 141 E CA 1.212 57.598 56.400 -0.024 0.000 0.799 141 E CB -0.156 29.525 29.700 -0.032 0.000 0.748 141 E HN 0.311 nan 8.360 nan 0.000 0.449 142 L N 1.209 122.426 121.223 -0.011 0.000 2.013 142 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 142 L C 2.790 179.666 176.870 0.009 0.000 1.073 142 L CA 1.228 56.066 54.840 -0.002 0.000 0.753 142 L CB -0.242 41.811 42.059 -0.009 0.000 0.890 142 L HN 0.204 nan 8.230 nan 0.000 0.432 143 E N -0.094 120.110 120.200 0.006 0.000 2.051 143 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 143 E C 2.152 178.766 176.600 0.024 0.000 0.991 143 E CA 1.859 58.266 56.400 0.013 0.000 0.799 143 E CB 0.010 29.713 29.700 0.005 0.000 0.748 143 E HN 0.439 nan 8.360 nan 0.000 0.449 144 S N 0.852 116.563 115.700 0.019 0.000 2.356 144 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 144 S C 1.951 176.595 174.600 0.073 0.000 1.032 144 S CA 0.876 59.094 58.200 0.029 0.000 1.005 144 S CB -0.223 62.974 63.200 -0.006 0.000 0.867 144 S HN 0.157 nan 8.310 nan 0.000 0.449 145 L N 1.057 122.318 121.223 0.064 0.000 2.083 145 L HA 0.039 4.378 4.340 -0.001 0.000 0.209 145 L C 2.167 179.123 176.870 0.144 0.000 1.083 145 L CA 1.145 56.055 54.840 0.117 0.000 0.752 145 L CB -1.295 40.807 42.059 0.072 0.000 0.899 145 L HN 0.276 nan 8.230 nan 0.000 0.433 146 L N -0.197 121.079 121.223 0.088 0.000 1.994 146 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 146 L C 2.518 179.434 176.870 0.076 0.000 1.071 146 L CA 1.834 56.717 54.840 0.073 0.000 0.745 146 L CB -0.722 41.364 42.059 0.046 0.000 0.892 146 L HN 0.411 nan 8.230 nan 0.000 0.431 147 E N -1.881 118.364 120.200 0.074 0.000 2.110 147 E HA -0.306 4.043 4.350 -0.001 0.000 0.193 147 E C 2.205 178.848 176.600 0.072 0.000 0.988 147 E CA 1.353 57.788 56.400 0.057 0.000 0.804 147 E CB -0.342 29.389 29.700 0.052 0.000 0.745 147 E HN 0.616 nan 8.360 nan 0.000 0.458 148 Y N 0.385 120.679 120.300 -0.011 0.000 2.242 148 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 148 Y C 1.959 177.875 175.900 0.026 0.000 1.137 148 Y CA 1.450 59.536 58.100 -0.022 0.000 1.181 148 Y CB -0.385 38.078 38.460 0.006 0.000 0.989 148 Y HN 0.127 nan 8.280 nan 0.000 0.527 149 A N 0.222 123.087 122.820 0.075 0.000 1.929 149 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 149 A C 2.290 179.890 177.584 0.027 0.000 1.176 149 A CA 1.265 53.346 52.037 0.074 0.000 0.628 149 A CB -0.470 18.597 19.000 0.113 0.000 0.816 149 A HN 0.464 nan 8.150 nan 0.000 0.444 150 R N 0.397 120.900 120.500 0.004 0.000 2.120 150 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 150 R C 2.459 178.718 176.300 -0.068 0.000 1.123 150 R CA 1.491 57.585 56.100 -0.011 0.000 0.975 150 R CB -0.376 29.922 30.300 -0.003 0.000 0.866 150 R HN 0.707 nan 8.270 nan 0.000 0.446 151 S N -0.356 115.248 115.700 -0.160 0.000 2.469 151 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 151 S C 1.406 175.801 174.600 -0.342 0.000 0.998 151 S CA 0.851 58.891 58.200 -0.267 0.000 0.957 151 S CB -0.208 62.765 63.200 -0.379 0.000 0.764 151 S HN 0.318 nan 8.310 nan 0.000 0.514 152 Y N 1.610 121.737 120.300 -0.288 0.000 2.482 152 Y HA 0.393 4.942 4.550 -0.001 0.000 0.270 152 Y C 2.009 177.823 175.900 -0.143 0.000 1.152 152 Y CA -0.430 57.466 58.100 -0.340 0.000 1.292 152 Y CB 0.035 38.246 38.460 -0.414 0.000 1.070 152 Y HN 0.445 nan 8.280 nan 0.000 0.528 153 G N -0.081 108.750 108.800 0.052 0.000 2.157 153 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.239 153 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.239 153 G C 0.181 175.118 174.900 0.062 0.000 0.982 153 G CA -0.055 45.076 45.100 0.051 0.000 0.650 153 G HN 0.199 nan 8.290 nan 0.000 0.527 154 M N 0.279 119.927 119.600 0.080 0.000 2.318 154 M HA 0.579 5.058 4.480 -0.001 0.000 0.347 154 M C -0.004 176.335 176.300 0.066 0.000 1.175 154 M CA -0.566 54.778 55.300 0.074 0.000 1.075 154 M CB 1.597 34.251 32.600 0.090 0.000 1.614 154 M HN 0.100 nan 8.290 nan 0.000 0.456 155 E N 4.237 124.482 120.200 0.075 0.000 2.102 155 E HA 0.418 4.767 4.350 -0.001 0.000 0.263 155 E C -2.594 174.135 176.600 0.216 0.000 0.894 155 E CA -2.075 54.388 56.400 0.106 0.000 0.746 155 E CB 1.009 30.740 29.700 0.051 0.000 1.129 155 E HN 0.138 nan 8.360 nan 0.000 0.416 156 P HA 0.013 nan 4.420 nan 0.000 0.269 156 P C -0.950 176.396 177.300 0.076 0.000 1.209 156 P CA -0.451 62.717 63.100 0.113 0.000 0.776 156 P CB 0.444 32.178 31.700 0.056 0.000 0.876 157 L N 4.318 125.458 121.223 -0.138 0.000 2.261 157 L HA 0.351 4.690 4.340 -0.001 0.000 0.289 157 L C -0.758 175.947 176.870 -0.274 0.000 1.059 157 L CA -0.046 54.487 54.840 -0.512 0.000 0.816 157 L CB -0.437 41.204 42.059 -0.695 0.000 1.191 157 L HN 0.204 nan 8.230 nan 0.000 0.431 158 I N 5.061 125.505 120.570 -0.209 0.000 2.291 158 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 158 I C 0.374 176.408 176.117 -0.138 0.000 1.064 158 I CA -0.030 61.194 61.300 -0.127 0.000 1.269 158 I CB 0.778 38.742 38.000 -0.061 0.000 1.418 158 I HN 0.625 nan 8.210 nan 0.000 0.485 159 E N 7.945 128.065 120.200 -0.134 0.000 2.259 159 E HA 0.407 4.756 4.350 -0.001 0.000 0.281 159 E C -0.659 175.896 176.600 -0.074 0.000 1.037 159 E CA -0.466 55.864 56.400 -0.116 0.000 0.854 159 E CB 0.846 30.471 29.700 -0.126 0.000 1.051 159 E HN 0.601 nan 8.360 nan 0.000 0.409 160 I N 1.239 121.773 120.570 -0.059 0.000 2.910 160 I HA 0.463 4.632 4.170 -0.001 0.000 0.310 160 I C 0.034 176.137 176.117 -0.024 0.000 1.043 160 I CA -0.859 60.419 61.300 -0.036 0.000 1.053 160 I CB 2.022 40.004 38.000 -0.029 0.000 1.242 160 I HN 0.530 nan 8.210 nan 0.000 0.452 161 N N 0.381 119.075 118.700 -0.011 0.000 2.104 161 N HA 0.081 4.820 4.740 -0.001 0.000 0.227 161 N C -1.009 174.504 175.510 0.004 0.000 1.321 161 N CA 0.135 53.185 53.050 0.000 0.000 0.877 161 N CB 0.975 39.468 38.487 0.008 0.000 1.117 161 N HN 0.939 nan 8.380 nan 0.000 0.486 162 D N -1.216 119.184 120.400 0.001 0.000 2.664 162 D HA 0.164 4.803 4.640 -0.001 0.000 0.292 162 D C 0.354 176.655 176.300 0.001 0.000 1.214 162 D CA -0.462 53.540 54.000 0.003 0.000 0.932 162 D CB 0.488 41.291 40.800 0.006 0.000 1.420 162 D HN -0.179 nan 8.370 nan 0.000 0.471 163 E N -0.692 119.510 120.200 0.003 0.000 2.153 163 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 163 E C 1.013 177.614 176.600 0.001 0.000 0.988 163 E CA 0.955 57.356 56.400 0.002 0.000 0.811 163 E CB -0.172 29.530 29.700 0.004 0.000 0.746 163 E HN 0.345 nan 8.360 nan 0.000 0.466 164 N N 0.898 119.599 118.700 0.002 0.000 2.084 164 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 164 N C 1.327 176.836 175.510 -0.002 0.000 1.030 164 N CA 1.397 54.448 53.050 0.001 0.000 0.849 164 N CB -0.038 38.451 38.487 0.003 0.000 1.012 164 N HN 0.062 nan 8.380 nan 0.000 0.423 165 D N -0.258 120.140 120.400 -0.004 0.000 2.117 165 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 165 D C 1.866 178.160 176.300 -0.010 0.000 0.987 165 D CA 0.453 54.447 54.000 -0.009 0.000 0.829 165 D CB -0.374 40.419 40.800 -0.012 0.000 0.961 165 D HN 0.163 nan 8.370 nan 0.000 0.460 166 L N 1.019 122.237 121.223 -0.007 0.000 2.046 166 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 166 L C 1.675 178.543 176.870 -0.004 0.000 1.077 166 L CA 1.821 56.657 54.840 -0.006 0.000 0.747 166 L CB -0.784 41.273 42.059 -0.004 0.000 0.896 166 L HN -0.125 nan 8.230 nan 0.000 0.432 167 D N -0.605 119.794 120.400 -0.002 0.000 2.087 167 D HA -0.228 4.411 4.640 -0.001 0.000 0.192 167 D C 2.170 178.469 176.300 -0.002 0.000 0.993 167 D CA 1.858 55.857 54.000 -0.001 0.000 0.828 167 D CB -0.023 40.777 40.800 0.001 0.000 0.968 167 D HN 0.290 nan 8.370 nan 0.000 0.448 168 I N 1.077 121.645 120.570 -0.003 0.000 2.163 168 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 168 I C 2.581 178.695 176.117 -0.005 0.000 1.085 168 I CA 1.334 62.631 61.300 -0.005 0.000 1.347 168 I CB -1.738 36.258 38.000 -0.008 0.000 1.044 168 I HN 0.078 nan 8.210 nan 0.000 0.408 169 A N 0.820 123.636 122.820 -0.007 0.000 1.917 169 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 169 A C 2.236 179.820 177.584 0.000 0.000 1.182 169 A CA 1.562 53.595 52.037 -0.006 0.000 0.633 169 A CB -0.758 18.235 19.000 -0.012 0.000 0.819 169 A HN 0.314 nan 8.150 nan 0.000 0.448 170 L N -0.626 120.598 121.223 0.001 0.000 2.056 170 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 170 L C 2.495 179.367 176.870 0.004 0.000 1.078 170 L CA 1.902 56.744 54.840 0.004 0.000 0.749 170 L CB -1.208 40.853 42.059 0.003 0.000 0.901 170 L HN 0.486 nan 8.230 nan 0.000 0.433 171 R N 0.431 120.932 120.500 0.002 0.000 2.096 171 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 171 R C 2.004 178.305 176.300 0.003 0.000 1.127 171 R CA 1.570 57.671 56.100 0.002 0.000 0.968 171 R CB -0.219 30.081 30.300 0.001 0.000 0.861 171 R HN 0.521 nan 8.270 nan 0.000 0.440 172 I N -2.882 117.690 120.570 0.003 0.000 3.735 172 I HA 0.305 4.474 4.170 -0.001 0.000 0.310 172 I C 0.615 176.737 176.117 0.009 0.000 1.270 172 I CA 0.582 61.885 61.300 0.005 0.000 1.207 172 I CB 0.236 38.238 38.000 0.004 0.000 1.013 172 I HN 0.223 nan 8.210 nan 0.000 0.452 173 G N 1.752 110.557 108.800 0.009 0.000 2.225 173 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.264 173 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.264 173 G C 0.320 175.231 174.900 0.019 0.000 1.060 173 G CA 0.025 45.132 45.100 0.012 0.000 0.833 173 G HN 0.956 nan 8.290 nan 0.000 0.498 174 A N -0.711 122.121 122.820 0.021 0.000 2.407 174 A HA 0.745 5.064 4.320 -0.001 0.000 0.248 174 A C 1.233 178.844 177.584 0.045 0.000 1.082 174 A CA 0.658 52.715 52.037 0.033 0.000 0.785 174 A CB 0.346 19.359 19.000 0.022 0.000 1.020 174 A HN 0.611 nan 8.150 nan 0.000 0.489 175 R N -0.084 120.461 120.500 0.076 0.000 2.521 175 R HA 0.175 4.514 4.340 -0.001 0.000 0.289 175 R C -1.117 175.283 176.300 0.167 0.000 0.936 175 R CA 0.035 56.184 56.100 0.082 0.000 1.089 175 R CB 0.811 31.140 30.300 0.048 0.000 1.348 175 R HN 0.561 nan 8.270 nan 0.000 0.536 176 F N 2.099 122.032 119.950 -0.028 0.000 2.610 176 F HA 0.527 5.053 4.527 -0.001 0.000 0.355 176 F C -1.091 174.686 175.800 -0.038 0.000 1.140 176 F CA -1.889 56.089 58.000 -0.037 0.000 1.037 176 F CB 0.608 39.586 39.000 -0.037 0.000 1.287 176 F HN -0.205 nan 8.300 nan 0.000 0.457 177 I N 3.689 124.252 120.570 -0.012 0.000 2.530 177 I HA 0.605 4.774 4.170 -0.001 0.000 0.297 177 I C 0.260 176.265 176.117 -0.188 0.000 1.011 177 I CA -1.073 60.154 61.300 -0.122 0.000 1.107 177 I CB 2.304 40.279 38.000 -0.042 0.000 1.285 177 I HN 0.655 nan 8.210 nan 0.000 0.436 178 G N 5.797 114.474 108.800 -0.206 0.000 2.478 178 G HA2 0.668 4.627 3.960 -0.001 0.000 0.317 178 G HA3 0.668 4.627 3.960 -0.001 0.000 0.317 178 G C -0.968 173.869 174.900 -0.105 0.000 1.259 178 G CA -0.355 44.637 45.100 -0.181 0.000 0.933 178 G HN 0.360 nan 8.290 nan 0.000 0.478 179 I N 2.378 122.905 120.570 -0.072 0.000 2.291 179 I HA 0.182 4.352 4.170 -0.001 0.000 0.290 179 I C 0.130 176.233 176.117 -0.024 0.000 1.050 179 I CA -0.921 60.356 61.300 -0.038 0.000 1.245 179 I CB 1.024 39.012 38.000 -0.021 0.000 1.405 179 I HN 0.262 nan 8.210 nan 0.000 0.478 180 N N 3.390 122.078 118.700 -0.019 0.000 2.422 180 N HA 0.083 4.822 4.740 -0.001 0.000 0.264 180 N C 1.109 176.629 175.510 0.016 0.000 1.063 180 N CA 0.068 53.118 53.050 -0.000 0.000 0.959 180 N CB 1.217 39.706 38.487 0.004 0.000 1.087 180 N HN 0.617 nan 8.380 nan 0.000 0.483 181 S N 2.764 118.479 115.700 0.024 0.000 2.489 181 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 181 S C 0.869 175.491 174.600 0.037 0.000 0.995 181 S CA 0.171 58.388 58.200 0.028 0.000 0.934 181 S CB 0.282 63.498 63.200 0.028 0.000 0.771 181 S HN 0.602 nan 8.310 nan 0.000 0.522 182 R N 1.600 122.129 120.500 0.049 0.000 2.294 182 R HA 0.278 4.617 4.340 -0.001 0.000 0.319 182 R C -1.554 174.794 176.300 0.081 0.000 0.984 182 R CA -0.486 55.654 56.100 0.067 0.000 0.861 182 R CB 0.567 30.919 30.300 0.085 0.000 1.104 182 R HN 0.073 nan 8.270 nan 0.000 0.451 183 D N 4.575 125.023 120.400 0.080 0.000 2.338 183 D HA 0.016 4.655 4.640 -0.001 0.000 0.255 183 D C 1.301 177.685 176.300 0.140 0.000 1.237 183 D CA -0.017 54.034 54.000 0.085 0.000 0.883 183 D CB 0.846 41.686 40.800 0.067 0.000 1.087 183 D HN 0.599 nan 8.370 nan 0.000 0.485 184 L N 2.879 124.197 121.223 0.159 0.000 2.129 184 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 184 L C 2.106 179.176 176.870 0.334 0.000 1.087 184 L CA 1.274 56.279 54.840 0.276 0.000 0.757 184 L CB -0.213 41.957 42.059 0.186 0.000 0.896 184 L HN 0.596 nan 8.230 nan 0.000 0.434 185 E N -0.327 119.969 120.200 0.159 0.000 2.028 185 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 185 E C 1.988 178.725 176.600 0.229 0.000 0.984 185 E CA 1.784 58.272 56.400 0.146 0.000 0.800 185 E CB 0.182 29.902 29.700 0.034 0.000 0.758 185 E HN 0.496 nan 8.360 nan 0.000 0.448 186 T N -2.144 112.501 114.554 0.153 0.000 3.037 186 T HA 0.133 4.482 4.350 -0.001 0.000 0.251 186 T C 1.213 175.974 174.700 0.102 0.000 1.079 186 T CA 0.336 62.504 62.100 0.113 0.000 1.067 186 T CB 0.020 68.931 68.868 0.071 0.000 0.948 186 T HN 0.303 nan 8.240 nan 0.000 0.496 187 L N 0.189 121.491 121.223 0.131 0.000 4.496 187 L HA -0.169 4.170 4.340 -0.001 0.000 0.419 187 L C 0.361 177.270 176.870 0.064 0.000 1.139 187 L CA 0.676 55.576 54.840 0.099 0.000 0.975 187 L CB -2.008 40.077 42.059 0.044 0.000 2.099 187 L HN 0.592 nan 8.230 nan 0.000 0.818 188 E N 1.499 121.735 120.200 0.061 0.000 2.331 188 E HA 0.480 4.829 4.350 -0.001 0.000 0.272 188 E C -0.165 176.461 176.600 0.044 0.000 1.036 188 E CA -0.534 55.892 56.400 0.043 0.000 0.864 188 E CB 0.959 30.682 29.700 0.038 0.000 1.035 188 E HN 0.307 nan 8.360 nan 0.000 0.408 189 I N 4.011 124.601 120.570 0.034 0.000 2.377 189 I HA 0.229 4.398 4.170 -0.001 0.000 0.293 189 I C -0.107 176.025 176.117 0.026 0.000 0.987 189 I CA -0.686 60.633 61.300 0.032 0.000 1.185 189 I CB 1.440 39.457 38.000 0.029 0.000 1.341 189 I HN 0.487 nan 8.210 nan 0.000 0.455 190 N N 6.401 125.116 118.700 0.025 0.000 2.581 190 N HA 0.208 4.947 4.740 -0.001 0.000 0.279 190 N C 0.108 175.630 175.510 0.020 0.000 1.124 190 N CA -0.380 52.682 53.050 0.021 0.000 0.833 190 N CB 1.520 40.020 38.487 0.021 0.000 1.338 190 N HN 0.559 nan 8.380 nan 0.000 0.533 191 K N 1.234 121.645 120.400 0.018 0.000 2.228 191 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 191 K C 1.021 177.631 176.600 0.017 0.000 1.051 191 K CA 0.687 56.985 56.287 0.018 0.000 0.960 191 K CB 0.455 32.965 32.500 0.015 0.000 0.743 191 K HN 0.407 nan 8.250 nan 0.000 0.458 192 E N 2.009 122.218 120.200 0.015 0.000 2.072 192 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 192 E C 1.679 178.288 176.600 0.015 0.000 0.985 192 E CA 1.262 57.671 56.400 0.015 0.000 0.801 192 E CB -0.220 29.488 29.700 0.013 0.000 0.750 192 E HN 0.219 nan 8.360 nan 0.000 0.452 193 N N -0.176 118.533 118.700 0.015 0.000 2.166 193 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 193 N C 1.904 177.422 175.510 0.014 0.000 1.019 193 N CA 1.244 54.302 53.050 0.014 0.000 0.856 193 N CB -0.082 38.414 38.487 0.014 0.000 0.993 193 N HN 0.318 nan 8.380 nan 0.000 0.426 194 Q N 0.676 120.486 119.800 0.016 0.000 2.084 194 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 194 Q C 1.963 177.974 176.000 0.019 0.000 0.978 194 Q CA 1.064 56.877 55.803 0.017 0.000 0.844 194 Q CB 0.084 28.835 28.738 0.021 0.000 0.898 194 Q HN 0.389 nan 8.270 nan 0.000 0.426 195 R N 0.204 120.716 120.500 0.021 0.000 2.115 195 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 195 R C 2.407 178.718 176.300 0.018 0.000 1.111 195 R CA 0.848 56.961 56.100 0.023 0.000 0.976 195 R CB -0.179 30.135 30.300 0.023 0.000 0.870 195 R HN 0.149 nan 8.270 nan 0.000 0.445 196 K N 1.478 121.887 120.400 0.015 0.000 2.002 196 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 196 K C 2.111 178.718 176.600 0.011 0.000 1.048 196 K CA 1.282 57.577 56.287 0.013 0.000 0.930 196 K CB -0.148 32.359 32.500 0.011 0.000 0.714 196 K HN 0.126 nan 8.250 nan 0.000 0.438 197 L N 0.850 122.079 121.223 0.010 0.000 2.042 197 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 197 L C 2.523 179.397 176.870 0.006 0.000 1.076 197 L CA 1.059 55.903 54.840 0.006 0.000 0.749 197 L CB -0.424 41.637 42.059 0.003 0.000 0.893 197 L HN 0.187 nan 8.230 nan 0.000 0.432 198 I N -0.082 120.494 120.570 0.009 0.000 2.264 198 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 198 I C 2.568 178.692 176.117 0.012 0.000 1.111 198 I CA 1.706 63.012 61.300 0.010 0.000 1.382 198 I CB -0.257 37.754 38.000 0.019 0.000 1.060 198 I HN 0.352 nan 8.210 nan 0.000 0.418 199 S N -0.242 115.467 115.700 0.014 0.000 2.603 199 S HA 0.072 4.541 4.470 -0.001 0.000 0.220 199 S C 1.613 176.219 174.600 0.010 0.000 0.967 199 S CA 0.215 58.423 58.200 0.013 0.000 0.920 199 S CB -0.137 63.072 63.200 0.015 0.000 0.773 199 S HN 0.408 nan 8.310 nan 0.000 0.529 200 M N 0.601 120.206 119.600 0.009 0.000 2.382 200 M HA 0.412 4.891 4.480 -0.001 0.000 0.247 200 M C -0.281 176.023 176.300 0.006 0.000 1.104 200 M CA 0.145 55.450 55.300 0.007 0.000 1.030 200 M CB 0.231 32.834 32.600 0.006 0.000 1.424 200 M HN 0.235 nan 8.290 nan 0.000 0.486 201 I N 2.168 122.742 120.570 0.006 0.000 2.371 201 I HA 0.197 4.366 4.170 -0.001 0.000 0.290 201 I C -2.034 174.088 176.117 0.008 0.000 1.028 201 I CA -1.983 59.321 61.300 0.006 0.000 1.345 201 I CB 0.483 38.486 38.000 0.005 0.000 1.407 201 I HN -0.169 nan 8.210 nan 0.000 0.501 202 P HA 0.020 nan 4.420 nan 0.000 0.266 202 P C 0.664 177.970 177.300 0.009 0.000 1.195 202 P CA -0.101 63.004 63.100 0.008 0.000 0.768 202 P CB 0.564 32.269 31.700 0.008 0.000 0.838 203 S N 2.149 117.854 115.700 0.009 0.000 2.402 203 S HA -0.283 4.186 4.470 -0.001 0.000 0.233 203 S C 1.355 175.959 174.600 0.007 0.000 1.030 203 S CA 1.738 59.944 58.200 0.009 0.000 1.003 203 S CB -1.351 61.854 63.200 0.008 0.000 0.813 203 S HN 0.738 nan 8.310 nan 0.000 0.477 204 N N 1.496 120.200 118.700 0.007 0.000 2.512 204 N HA -0.015 4.724 4.740 -0.001 0.000 0.183 204 N C 0.612 176.127 175.510 0.008 0.000 1.073 204 N CA 0.501 53.554 53.050 0.004 0.000 0.911 204 N CB -0.291 38.197 38.487 0.003 0.000 0.964 204 N HN 0.495 nan 8.380 nan 0.000 0.447 205 V N -0.323 119.601 119.914 0.016 0.000 2.567 205 V HA 0.395 4.514 4.120 -0.001 0.000 0.289 205 V C 0.243 176.362 176.094 0.042 0.000 1.049 205 V CA -0.967 61.353 62.300 0.033 0.000 0.969 205 V CB 1.587 33.434 31.823 0.040 0.000 0.995 205 V HN -0.104 nan 8.190 nan 0.000 0.471 206 V N 5.841 125.799 119.914 0.073 0.000 2.479 206 V HA 0.264 4.383 4.120 -0.001 0.000 0.281 206 V C 0.598 176.778 176.094 0.143 0.000 1.031 206 V CA -0.104 62.251 62.300 0.093 0.000 1.038 206 V CB 0.235 32.092 31.823 0.056 0.000 0.981 206 V HN 0.969 nan 8.190 nan 0.000 0.478 207 K N 4.188 124.617 120.400 0.048 0.000 2.213 207 K HA 0.647 4.966 4.320 -0.001 0.000 0.270 207 K C -1.048 175.511 176.600 -0.069 0.000 1.002 207 K CA -0.543 55.739 56.287 -0.007 0.000 0.868 207 K CB 2.005 34.489 32.500 -0.027 0.000 1.093 207 K HN 0.448 nan 8.250 nan 0.000 0.454 208 V N 2.480 122.336 119.914 -0.096 0.000 2.409 208 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 208 V C -0.247 175.767 176.094 -0.133 0.000 1.020 208 V CA -0.997 61.209 62.300 -0.156 0.000 0.848 208 V CB 1.477 33.204 31.823 -0.159 0.000 0.990 208 V HN 0.896 nan 8.190 nan 0.000 0.430 209 A N 4.702 127.440 122.820 -0.136 0.000 2.320 209 A HA 0.670 4.990 4.320 -0.001 0.000 0.287 209 A C 0.001 177.596 177.584 0.020 0.000 1.181 209 A CA -0.369 51.663 52.037 -0.009 0.000 0.831 209 A CB 0.242 19.312 19.000 0.115 0.000 1.102 209 A HN 0.858 nan 8.150 nan 0.000 0.513 210 E N 1.631 121.835 120.200 0.007 0.000 2.212 210 E HA 0.613 4.962 4.350 -0.001 0.000 0.268 210 E C -0.688 175.928 176.600 0.027 0.000 0.902 210 E CA -0.609 55.797 56.400 0.010 0.000 0.779 210 E CB 1.594 31.281 29.700 -0.021 0.000 1.172 210 E HN 0.787 nan 8.360 nan 0.000 0.409 211 S N 0.474 116.194 115.700 0.034 0.000 3.349 211 S HA -0.065 4.404 4.470 -0.001 0.000 0.854 211 S C 0.811 175.428 174.600 0.027 0.000 1.140 211 S CA 0.456 58.678 58.200 0.037 0.000 1.044 211 S CB -0.575 62.652 63.200 0.045 0.000 0.716 211 S HN 1.265 nan 8.310 nan 0.000 0.271 212 G N 0.363 109.178 108.800 0.024 0.000 2.162 212 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 212 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 212 G C -0.038 174.855 174.900 -0.011 0.000 0.976 212 G CA 0.396 45.504 45.100 0.012 0.000 0.655 212 G HN 1.058 nan 8.290 nan 0.000 0.533 213 I N 1.785 122.333 120.570 -0.037 0.000 2.325 213 I HA 0.440 4.609 4.170 -0.001 0.000 0.291 213 I C 1.335 177.382 176.117 -0.116 0.000 1.019 213 I CA 0.287 61.516 61.300 -0.117 0.000 1.302 213 I CB 1.649 39.523 38.000 -0.211 0.000 1.401 213 I HN 0.208 nan 8.210 nan 0.000 0.485 214 S N 3.015 118.673 115.700 -0.069 0.000 2.631 214 S HA 0.312 4.781 4.470 -0.001 0.000 0.246 214 S C 0.341 175.046 174.600 0.176 0.000 1.068 214 S CA -0.454 57.787 58.200 0.068 0.000 0.995 214 S CB 0.294 63.535 63.200 0.068 0.000 0.944 214 S HN 0.614 nan 8.310 nan 0.000 0.529 215 E N 0.915 121.151 120.200 0.060 0.000 2.277 215 E HA 0.423 4.772 4.350 -0.001 0.000 0.266 215 E C 0.064 176.700 176.600 0.060 0.000 0.901 215 E CA -0.809 55.675 56.400 0.141 0.000 0.782 215 E CB 1.912 31.646 29.700 0.057 0.000 1.228 215 E HN 0.111 nan 8.360 nan 0.000 0.424 216 R N 2.027 122.647 120.500 0.201 0.000 2.115 216 R HA -0.161 4.178 4.340 -0.001 0.000 0.230 216 R C 1.572 177.859 176.300 -0.022 0.000 1.111 216 R CA 2.195 58.374 56.100 0.131 0.000 0.976 216 R CB -0.141 30.268 30.300 0.182 0.000 0.870 216 R HN 0.581 nan 8.270 nan 0.000 0.445 217 N N -0.167 118.528 118.700 -0.008 0.000 2.381 217 N HA -0.149 4.590 4.740 -0.001 0.000 0.182 217 N C 1.315 176.787 175.510 -0.063 0.000 1.025 217 N CA 0.994 54.027 53.050 -0.029 0.000 0.888 217 N CB -0.020 38.463 38.487 -0.006 0.000 0.965 217 N HN 0.305 nan 8.380 nan 0.000 0.438 218 E N 0.411 120.555 120.200 -0.093 0.000 2.072 218 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 218 E C 1.829 178.316 176.600 -0.189 0.000 0.985 218 E CA 0.911 57.244 56.400 -0.112 0.000 0.801 218 E CB -0.070 29.556 29.700 -0.124 0.000 0.750 218 E HN 0.532 nan 8.360 nan 0.000 0.452 219 I N 0.967 121.333 120.570 -0.341 0.000 2.142 219 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 219 I C 2.327 178.231 176.117 -0.355 0.000 1.078 219 I CA 1.079 61.983 61.300 -0.658 0.000 1.343 219 I CB -0.190 37.321 38.000 -0.814 0.000 1.046 219 I HN 0.001 nan 8.210 nan 0.000 0.405 220 E N 0.960 121.055 120.200 -0.176 0.000 2.118 220 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 220 E C 2.017 178.612 176.600 -0.009 0.000 0.992 220 E CA 1.339 57.706 56.400 -0.056 0.000 0.804 220 E CB -0.097 29.586 29.700 -0.028 0.000 0.741 220 E HN 0.463 nan 8.360 nan 0.000 0.458 221 E N -0.598 119.590 120.200 -0.019 0.000 2.028 221 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 221 E C 1.824 178.451 176.600 0.045 0.000 0.984 221 E CA 0.557 56.964 56.400 0.011 0.000 0.800 221 E CB -0.084 29.616 29.700 0.000 0.000 0.758 221 E HN 0.089 nan 8.360 nan 0.000 0.448 222 L N 0.999 122.258 121.223 0.059 0.000 2.079 222 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 222 L C 2.342 179.339 176.870 0.212 0.000 1.081 222 L CA 1.520 56.451 54.840 0.153 0.000 0.752 222 L CB -0.665 41.554 42.059 0.266 0.000 0.896 222 L HN -0.014 nan 8.230 nan 0.000 0.433 223 R N 0.744 121.384 120.500 0.234 0.000 2.092 223 R HA -0.165 4.175 4.340 -0.001 0.000 0.231 223 R C 2.192 178.571 176.300 0.132 0.000 1.119 223 R CA 1.580 57.831 56.100 0.251 0.000 0.970 223 R CB -0.204 30.246 30.300 0.250 0.000 0.864 223 R HN 0.559 nan 8.270 nan 0.000 0.440 224 K N -0.828 119.626 120.400 0.090 0.000 2.288 224 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 224 K C 1.080 177.714 176.600 0.056 0.000 1.048 224 K CA 0.814 57.137 56.287 0.061 0.000 0.956 224 K CB -0.061 32.466 32.500 0.044 0.000 0.746 224 K HN 0.061 nan 8.250 nan 0.000 0.461 225 L N 0.788 122.050 121.223 0.065 0.000 2.599 225 L HA 0.186 4.525 4.340 -0.001 0.000 0.230 225 L C 1.236 178.135 176.870 0.048 0.000 1.141 225 L CA 1.473 56.344 54.840 0.052 0.000 0.877 225 L CB -0.289 41.803 42.059 0.055 0.000 1.009 225 L HN 0.655 nan 8.230 nan 0.000 0.447 226 G N -1.477 107.356 108.800 0.056 0.000 2.159 226 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.227 226 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.227 226 G C 0.339 175.253 174.900 0.023 0.000 0.986 226 G CA 0.085 45.209 45.100 0.040 0.000 0.651 226 G HN 0.086 nan 8.290 nan 0.000 0.523 227 V N 0.805 120.739 119.914 0.033 0.000 2.585 227 V HA 0.174 4.293 4.120 -0.001 0.000 0.296 227 V C 1.547 177.547 176.094 -0.157 0.000 1.035 227 V CA 1.122 63.386 62.300 -0.058 0.000 1.084 227 V CB 1.155 32.966 31.823 -0.021 0.000 0.953 227 V HN 0.453 nan 8.190 nan 0.000 0.483 228 N N 2.449 121.023 118.700 -0.210 0.000 2.278 228 N HA 0.267 5.006 4.740 -0.001 0.000 0.181 228 N C 0.324 175.620 175.510 -0.357 0.000 1.023 228 N CA 0.950 53.888 53.050 -0.185 0.000 0.862 228 N CB 0.080 38.517 38.487 -0.083 0.000 1.003 228 N HN 0.790 nan 8.380 nan 0.000 0.431 229 A N -0.232 122.261 122.820 -0.546 0.000 2.479 229 A HA 0.748 5.067 4.320 -0.001 0.000 0.296 229 A C -1.757 175.232 177.584 -0.990 0.000 1.121 229 A CA -0.577 51.095 52.037 -0.609 0.000 0.743 229 A CB 0.933 19.814 19.000 -0.197 0.000 1.323 229 A HN 0.067 nan 8.150 nan 0.000 0.415 230 F N -0.112 119.844 119.950 0.010 0.000 2.539 230 F HA 0.550 5.076 4.527 -0.002 0.000 0.318 230 F C -0.398 175.394 175.800 -0.014 0.000 1.135 230 F CA -0.426 57.563 58.000 -0.019 0.000 0.915 230 F CB 2.021 40.990 39.000 -0.052 0.000 1.176 230 F HN 0.464 nan 8.300 nan 0.000 0.440 231 L N 5.181 126.467 121.223 0.104 0.000 2.257 231 L HA 0.652 4.991 4.340 -0.001 0.000 0.290 231 L C -1.073 175.847 176.870 0.084 0.000 1.044 231 L CA -0.145 54.739 54.840 0.073 0.000 0.810 231 L CB 0.338 42.408 42.059 0.018 0.000 1.193 231 L HN 0.572 nan 8.230 nan 0.000 0.425 232 I N 5.026 125.660 120.570 0.106 0.000 2.436 232 I HA 0.453 4.622 4.170 -0.001 0.000 0.289 232 I C 0.566 176.774 176.117 0.152 0.000 1.010 232 I CA -0.306 61.057 61.300 0.104 0.000 1.098 232 I CB 1.841 39.892 38.000 0.084 0.000 1.266 232 I HN 0.719 nan 8.210 nan 0.000 0.434 233 G N 2.423 111.299 108.800 0.126 0.000 2.508 233 G HA2 0.032 3.991 3.960 -0.001 0.000 0.217 233 G HA3 0.032 3.991 3.960 -0.001 0.000 0.217 233 G C 1.074 176.042 174.900 0.112 0.000 2.004 233 G CA 0.374 45.550 45.100 0.127 0.000 0.750 233 G HN 0.490 nan 8.290 nan 0.000 0.730 234 S N 1.324 117.066 115.700 0.071 0.000 2.425 234 S HA -0.308 4.161 4.470 -0.001 0.000 0.256 234 S C 2.722 177.360 174.600 0.064 0.000 1.101 234 S CA 2.913 61.141 58.200 0.046 0.000 1.188 234 S CB -0.775 62.448 63.200 0.039 0.000 1.085 234 S HN 0.734 nan 8.310 nan 0.000 0.439 235 S N 1.791 117.554 115.700 0.105 0.000 2.370 235 S HA -0.034 4.435 4.470 -0.001 0.000 0.226 235 S C 1.791 176.477 174.600 0.143 0.000 1.033 235 S CA 1.308 59.586 58.200 0.129 0.000 1.011 235 S CB -0.738 62.583 63.200 0.202 0.000 0.852 235 S HN 0.479 nan 8.310 nan 0.000 0.457 236 L N -0.005 121.339 121.223 0.203 0.000 2.217 236 L HA 0.078 4.417 4.340 -0.001 0.000 0.211 236 L C 2.714 179.735 176.870 0.251 0.000 1.107 236 L CA 0.713 55.708 54.840 0.258 0.000 0.783 236 L CB -0.514 41.767 42.059 0.369 0.000 0.919 236 L HN 0.315 nan 8.230 nan 0.000 0.442 237 M N -0.658 119.002 119.600 0.100 0.000 2.319 237 M HA -0.091 4.388 4.480 -0.001 0.000 0.265 237 M C 2.208 178.487 176.300 -0.036 0.000 1.068 237 M CA 1.480 56.735 55.300 -0.076 0.000 1.118 237 M CB -0.673 31.817 32.600 -0.184 0.000 1.395 237 M HN 0.233 nan 8.290 nan 0.000 0.435 238 R N -0.378 120.124 120.500 0.003 0.000 2.112 238 R HA 0.041 4.380 4.340 -0.001 0.000 0.216 238 R C 0.459 176.756 176.300 -0.005 0.000 1.080 238 R CA 0.608 56.703 56.100 -0.008 0.000 0.996 238 R CB 0.058 30.356 30.300 -0.004 0.000 0.902 238 R HN 0.191 nan 8.270 nan 0.000 0.449 239 N N 0.145 118.852 118.700 0.010 0.000 2.707 239 N HA 0.179 4.918 4.740 -0.001 0.000 0.249 239 N C -2.413 173.088 175.510 -0.015 0.000 1.299 239 N CA -1.944 51.092 53.050 -0.023 0.000 0.769 239 N CB 1.509 39.974 38.487 -0.036 0.000 1.236 239 N HN -0.264 nan 8.380 nan 0.000 0.524 240 P HA -0.180 nan 4.420 nan 0.000 0.216 240 P C 0.856 178.142 177.300 -0.023 0.000 1.157 240 P CA 1.268 64.358 63.100 -0.017 0.000 0.880 240 P CB 0.416 31.929 31.700 -0.311 0.000 0.791 241 E N -0.458 119.649 120.200 -0.156 0.000 2.233 241 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 241 E C 1.809 178.348 176.600 -0.102 0.000 1.004 241 E CA 1.106 57.481 56.400 -0.041 0.000 0.819 241 E CB -0.334 29.317 29.700 -0.082 0.000 0.738 241 E HN 0.099 nan 8.360 nan 0.000 0.478 242 K N 0.117 120.429 120.400 -0.147 0.000 2.218 242 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 242 K C 2.093 178.384 176.600 -0.515 0.000 1.046 242 K CA 0.869 56.960 56.287 -0.328 0.000 0.933 242 K CB -0.342 31.977 32.500 -0.302 0.000 0.728 242 K HN 0.336 nan 8.250 nan 0.000 0.454 243 I N 1.548 121.973 120.570 -0.242 0.000 2.335 243 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 243 I C 1.833 177.812 176.117 -0.230 0.000 1.129 243 I CA 1.471 62.685 61.300 -0.142 0.000 1.402 243 I CB 0.060 38.076 38.000 0.026 0.000 1.069 243 I HN 0.101 nan 8.210 nan 0.000 0.424 244 K N 0.244 120.446 120.400 -0.329 0.000 2.280 244 K HA -0.195 4.124 4.320 -0.001 0.000 0.202 244 K C 1.758 178.254 176.600 -0.173 0.000 1.047 244 K CA 1.399 57.516 56.287 -0.283 0.000 0.942 244 K CB -0.102 32.236 32.500 -0.269 0.000 0.739 244 K HN 0.530 nan 8.250 nan 0.000 0.457 245 E N -0.393 119.646 120.200 -0.268 0.000 2.170 245 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 245 E C 1.452 178.000 176.600 -0.087 0.000 0.981 245 E CA 0.595 56.859 56.400 -0.227 0.000 0.830 245 E CB 0.094 29.594 29.700 -0.333 0.000 0.775 245 E HN 0.205 nan 8.360 nan 0.000 0.470 246 F N 0.168 120.106 119.950 -0.019 0.000 2.416 246 F HA 0.036 4.562 4.527 -0.002 0.000 0.296 246 F C 1.989 177.787 175.800 -0.004 0.000 1.099 246 F CA 0.042 58.026 58.000 -0.028 0.000 1.427 246 F CB -0.218 38.770 39.000 -0.021 0.000 1.079 246 F HN -0.013 nan 8.300 nan 0.000 0.536 247 I N 0.272 120.958 120.570 0.195 0.000 3.291 247 I HA -0.058 4.111 4.170 -0.001 0.000 0.279 247 I C 0.610 176.792 176.117 0.107 0.000 1.294 247 I CA 0.437 61.833 61.300 0.160 0.000 1.428 247 I CB -0.667 37.426 38.000 0.154 0.000 1.070 247 I HN -0.109 nan 8.210 nan 0.000 0.478 248 L N 0.000 121.267 121.223 0.073 0.000 2.949 248 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 248 L CA 0.000 54.869 54.840 0.049 0.000 0.813 248 L CB 0.000 42.074 42.059 0.025 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502