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 1jds_1_E DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXXXELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.119 63.100 0.032 0.000 0.800 3 P CB 0.000 31.718 31.700 0.029 0.000 0.726 4 V N -2.398 117.509 119.914 -0.012 0.000 3.661 4 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 4 V C 0.881 176.810 176.094 -0.276 0.000 1.315 4 V CA 1.084 63.292 62.300 -0.154 0.000 1.072 4 V CB -0.593 31.088 31.823 -0.236 0.000 0.830 4 V HN 0.609 nan 8.190 nan 0.000 0.443 5 H N 0.157 119.241 119.070 0.023 0.000 2.430 5 H HA 0.476 5.032 4.556 -0.000 0.000 0.297 5 H C 0.611 175.981 175.328 0.070 0.000 1.016 5 H CA 0.251 56.340 56.048 0.068 0.000 1.294 5 H CB 0.451 30.244 29.762 0.052 0.000 1.465 5 H HN 0.216 nan 8.280 nan 0.000 0.547 6 I N 2.948 123.591 120.570 0.121 0.000 2.291 6 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 6 I C 0.110 176.249 176.117 0.036 0.000 1.064 6 I CA 0.318 61.653 61.300 0.057 0.000 1.269 6 I CB 0.529 38.520 38.000 -0.014 0.000 1.418 6 I HN 0.332 nan 8.210 nan 0.000 0.485 7 L N 5.497 126.741 121.223 0.035 0.000 2.737 7 L HA 0.286 4.626 4.340 -0.000 0.000 0.236 7 L C 1.220 178.092 176.870 0.002 0.000 1.219 7 L CA -0.212 54.635 54.840 0.013 0.000 1.021 7 L CB -0.342 41.722 42.059 0.009 0.000 1.291 7 L HN 0.595 nan 8.230 nan 0.000 0.470 8 A N 0.553 123.373 122.820 0.000 0.000 2.425 8 A HA 0.254 4.574 4.320 -0.000 0.000 0.249 8 A C 0.425 178.005 177.584 -0.006 0.000 1.084 8 A CA -0.282 51.749 52.037 -0.009 0.000 0.781 8 A CB 0.329 19.321 19.000 -0.013 0.000 1.019 8 A HN 0.137 nan 8.150 nan 0.000 0.490 9 K N 1.748 122.143 120.400 -0.008 0.000 2.401 9 K HA 0.039 4.358 4.320 -0.000 0.000 0.278 9 K C 0.258 176.855 176.600 -0.005 0.000 1.018 9 K CA -0.058 56.226 56.287 -0.005 0.000 0.981 9 K CB 0.696 33.193 32.500 -0.005 0.000 0.933 9 K HN 0.728 nan 8.250 nan 0.000 0.477 10 K N 0.822 121.221 120.400 -0.002 0.000 2.436 10 K HA -0.001 4.319 4.320 -0.000 0.000 0.282 10 K C 0.691 177.289 176.600 -0.003 0.000 1.044 10 K CA 1.054 57.340 56.287 -0.002 0.000 1.028 10 K CB -0.110 32.391 32.500 0.002 0.000 0.919 10 K HN 0.813 nan 8.250 nan 0.000 0.474 11 G N 3.641 112.438 108.800 -0.006 0.000 2.231 11 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 11 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 11 G C 0.396 175.292 174.900 -0.007 0.000 0.996 11 G CA 0.039 45.136 45.100 -0.006 0.000 0.645 11 G HN 0.721 nan 8.290 nan 0.000 0.498 12 E N -0.252 119.944 120.200 -0.008 0.000 2.474 12 E HA 0.322 4.672 4.350 -0.000 0.000 0.195 12 E C 0.093 176.688 176.600 -0.009 0.000 1.039 12 E CA 0.215 56.611 56.400 -0.006 0.000 0.881 12 E CB 1.300 30.996 29.700 -0.007 0.000 0.970 12 E HN 0.302 nan 8.360 nan 0.000 0.486 13 V N 1.764 121.668 119.914 -0.015 0.000 2.448 13 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 13 V C 0.194 176.265 176.094 -0.039 0.000 1.025 13 V CA -0.771 61.515 62.300 -0.024 0.000 0.859 13 V CB 1.364 33.171 31.823 -0.026 0.000 0.988 13 V HN 0.136 nan 8.190 nan 0.000 0.431 14 A N 3.449 126.241 122.820 -0.046 0.000 2.346 14 A HA 0.391 4.711 4.320 -0.000 0.000 0.252 14 A C 1.034 178.547 177.584 -0.117 0.000 1.089 14 A CA -0.131 51.868 52.037 -0.064 0.000 0.797 14 A CB 0.233 19.202 19.000 -0.052 0.000 1.047 14 A HN 0.923 nan 8.150 nan 0.000 0.494 15 E N -0.008 120.120 120.200 -0.119 0.000 2.152 15 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 15 E C 0.105 176.550 176.600 -0.258 0.000 0.983 15 E CA 0.739 57.036 56.400 -0.172 0.000 0.818 15 E CB 0.035 29.667 29.700 -0.113 0.000 0.758 15 E HN 0.525 nan 8.360 nan 0.000 0.467 16 R N 1.055 121.441 120.500 -0.190 0.000 2.229 16 R HA 0.359 4.699 4.340 -0.000 0.000 0.328 16 R C -1.045 175.144 176.300 -0.185 0.000 1.009 16 R CA -0.297 55.686 56.100 -0.196 0.000 0.864 16 R CB 1.735 31.967 30.300 -0.113 0.000 1.085 16 R HN -0.140 nan 8.270 nan 0.000 0.453 17 V N 4.808 124.585 119.914 -0.228 0.000 2.638 17 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 17 V C -0.520 175.578 176.094 0.006 0.000 1.052 17 V CA -0.895 61.343 62.300 -0.103 0.000 0.885 17 V CB 2.160 33.930 31.823 -0.088 0.000 0.999 17 V HN 0.635 nan 8.190 nan 0.000 0.424 18 L N 6.405 127.646 121.223 0.030 0.000 2.264 18 L HA 0.770 5.110 4.340 -0.000 0.000 0.289 18 L C -0.394 176.556 176.870 0.133 0.000 1.044 18 L CA -0.474 54.406 54.840 0.067 0.000 0.807 18 L CB 1.387 43.449 42.059 0.006 0.000 1.192 18 L HN 0.679 nan 8.230 nan 0.000 0.425 19 V N 4.365 124.396 119.914 0.195 0.000 2.555 19 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 19 V C -0.415 175.808 176.094 0.215 0.000 1.038 19 V CA -0.504 61.932 62.300 0.228 0.000 0.887 19 V CB 1.524 33.531 31.823 0.307 0.000 0.991 19 V HN 0.592 nan 8.190 nan 0.000 0.434 20 V N 1.568 121.503 119.914 0.034 0.000 2.962 20 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 20 V C 0.966 176.678 176.094 -0.638 0.000 1.099 20 V CA 0.224 62.438 62.300 -0.144 0.000 0.971 20 V CB 1.453 33.265 31.823 -0.019 0.000 1.028 20 V HN 1.034 nan 8.190 nan 0.000 0.430 21 G N 0.792 109.180 108.800 -0.686 0.000 2.430 21 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G C 0.329 175.073 174.900 -0.260 0.000 1.146 21 G CA 0.864 45.568 45.100 -0.661 0.000 0.793 21 G HN 0.833 nan 8.290 nan 0.000 0.537 22 D N 0.034 120.333 120.400 -0.168 0.000 2.313 22 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 22 D C -1.430 174.842 176.300 -0.046 0.000 1.142 22 D CA -2.524 51.422 54.000 -0.091 0.000 0.847 22 D CB 1.935 42.690 40.800 -0.076 0.000 1.082 22 D HN -0.075 nan 8.370 nan 0.000 0.480 23 P HA -0.067 nan 4.420 nan 0.000 0.216 23 P C 1.286 178.614 177.300 0.046 0.000 1.150 23 P CA 1.119 64.232 63.100 0.023 0.000 0.843 23 P CB 0.244 31.940 31.700 -0.006 0.000 0.787 24 G N -0.395 108.412 108.800 0.011 0.000 2.422 24 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 24 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 24 G C 1.748 176.653 174.900 0.008 0.000 1.140 24 G CA 0.409 45.516 45.100 0.012 0.000 0.775 24 G HN 0.234 nan 8.290 nan 0.000 0.545 25 R N 0.306 120.807 120.500 0.002 0.000 2.119 25 R HA 0.170 4.510 4.340 -0.000 0.000 0.222 25 R C 2.821 179.133 176.300 0.021 0.000 1.088 25 R CA 1.095 57.199 56.100 0.007 0.000 0.984 25 R CB -0.232 30.066 30.300 -0.003 0.000 0.884 25 R HN 0.275 nan 8.270 nan 0.000 0.447 26 A N 1.281 124.130 122.820 0.049 0.000 1.877 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 26 A C 2.168 179.733 177.584 -0.031 0.000 1.186 26 A CA 1.476 53.570 52.037 0.095 0.000 0.620 26 A CB -0.572 18.557 19.000 0.214 0.000 0.822 26 A HN 0.372 nan 8.150 nan 0.000 0.443 27 R N -0.823 119.675 120.500 -0.004 0.000 2.073 27 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 27 R C 2.066 178.219 176.300 -0.245 0.000 1.134 27 R CA 1.743 57.705 56.100 -0.230 0.000 0.952 27 R CB -0.441 29.870 30.300 0.019 0.000 0.850 27 R HN 0.418 nan 8.270 nan 0.000 0.433 28 L N 1.118 122.278 121.223 -0.105 0.000 2.046 28 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 28 L C 1.972 178.793 176.870 -0.082 0.000 1.077 28 L CA 1.675 56.471 54.840 -0.073 0.000 0.747 28 L CB -0.307 41.738 42.059 -0.023 0.000 0.896 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 L N -0.699 120.480 121.223 -0.073 0.000 2.291 29 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 29 L C 2.552 179.353 176.870 -0.115 0.000 1.120 29 L CA 0.971 55.777 54.840 -0.057 0.000 0.799 29 L CB -0.733 41.324 42.059 -0.003 0.000 0.925 29 L HN 0.487 nan 8.230 nan 0.000 0.446 30 S N -0.907 114.649 115.700 -0.240 0.000 2.442 30 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 30 S C 1.985 176.484 174.600 -0.168 0.000 1.007 30 S CA 1.432 59.452 58.200 -0.301 0.000 0.965 30 S CB -0.904 61.813 63.200 -0.806 0.000 0.773 30 S HN 0.581 nan 8.310 nan 0.000 0.504 31 T N -0.187 114.285 114.554 -0.137 0.000 3.098 31 T HA 0.198 4.548 4.350 -0.000 0.000 0.266 31 T C 1.411 176.099 174.700 -0.019 0.000 1.145 31 T CA 0.523 62.582 62.100 -0.069 0.000 1.092 31 T CB -0.616 68.219 68.868 -0.056 0.000 0.908 31 T HN 0.454 nan 8.240 nan 0.000 0.526 32 L N -0.135 121.084 121.223 -0.006 0.000 2.567 32 L HA 0.416 4.756 4.340 -0.000 0.000 0.225 32 L C 0.692 177.650 176.870 0.146 0.000 1.119 32 L CA -0.033 54.845 54.840 0.062 0.000 0.871 32 L CB -0.073 42.008 42.059 0.036 0.000 1.036 32 L HN 0.266 nan 8.230 nan 0.000 0.459 33 L N -0.381 120.891 121.223 0.083 0.000 2.375 33 L HA 0.297 4.637 4.340 -0.000 0.000 0.268 33 L C 0.009 176.921 176.870 0.070 0.000 1.058 33 L CA -0.560 54.351 54.840 0.118 0.000 0.803 33 L CB 1.045 43.145 42.059 0.068 0.000 1.212 33 L HN 0.048 nan 8.230 nan 0.000 0.451 34 Q N 1.322 121.160 119.800 0.064 0.000 2.279 34 Q HA 0.128 4.468 4.340 -0.000 0.000 0.256 34 Q C -0.170 175.848 176.000 0.029 0.000 0.937 34 Q CA -0.373 55.445 55.803 0.026 0.000 0.933 34 Q CB 0.673 29.413 28.738 0.004 0.000 1.189 34 Q HN 0.503 nan 8.270 nan 0.000 0.417 35 N N 1.601 120.315 118.700 0.023 0.000 2.696 35 N HA -0.119 4.620 4.740 -0.000 0.000 0.256 35 N C -2.715 172.822 175.510 0.045 0.000 1.031 35 N CA -0.003 53.063 53.050 0.028 0.000 0.730 35 N CB -0.489 38.011 38.487 0.021 0.000 0.894 35 N HN 0.331 nan 8.380 nan 0.000 0.544 36 P HA 0.217 nan 4.420 nan 0.000 0.271 36 P C -0.480 176.898 177.300 0.130 0.000 1.216 36 P CA 0.259 63.414 63.100 0.092 0.000 0.771 36 P CB 0.672 32.406 31.700 0.058 0.000 0.864 37 K N 2.406 122.897 120.400 0.152 0.000 2.378 37 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 37 K C -0.786 175.882 176.600 0.113 0.000 0.931 37 K CA -1.102 55.258 56.287 0.121 0.000 0.794 37 K CB 2.003 34.538 32.500 0.060 0.000 1.181 37 K HN 0.330 nan 8.250 nan 0.000 0.425 38 L N 3.360 124.606 121.223 0.038 0.000 2.385 38 L HA 0.118 4.458 4.340 -0.000 0.000 0.281 38 L C 1.008 177.793 176.870 -0.142 0.000 1.106 38 L CA 0.666 55.378 54.840 -0.213 0.000 0.856 38 L CB 0.298 42.228 42.059 -0.216 0.000 1.186 38 L HN 0.796 nan 8.230 nan 0.000 0.453 39 T N 0.768 115.232 114.554 -0.151 0.000 3.060 39 T HA 0.262 4.612 4.350 -0.000 0.000 0.249 39 T C 0.558 175.210 174.700 -0.079 0.000 1.079 39 T CA 0.140 62.192 62.100 -0.080 0.000 1.013 39 T CB -0.364 68.478 68.868 -0.044 0.000 0.975 39 T HN 0.564 nan 8.240 nan 0.000 0.518 40 N N 0.593 119.220 118.700 -0.121 0.000 2.710 40 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 40 N C -0.474 174.983 175.510 -0.088 0.000 1.140 40 N CA -0.560 52.449 53.050 -0.070 0.000 0.953 40 N CB 1.598 40.073 38.487 -0.020 0.000 1.664 40 N HN 0.280 nan 8.380 nan 0.000 0.497 41 E N 0.685 120.861 120.200 -0.040 0.000 2.712 41 E HA 0.161 4.511 4.350 -0.000 0.000 0.221 41 E C -0.593 176.009 176.600 0.003 0.000 0.943 41 E CA -0.469 55.910 56.400 -0.036 0.000 1.259 41 E CB -0.051 29.617 29.700 -0.054 0.000 1.167 41 E HN 0.416 nan 8.360 nan 0.000 0.569 42 N N 2.265 120.986 118.700 0.036 0.000 2.412 42 N HA -0.035 4.705 4.740 -0.000 0.000 0.254 42 N C -0.114 175.450 175.510 0.090 0.000 1.232 42 N CA 0.586 53.669 53.050 0.055 0.000 0.880 42 N CB 0.251 38.780 38.487 0.070 0.000 1.076 42 N HN 0.239 nan 8.380 nan 0.000 0.458 43 R N 2.073 122.586 120.500 0.021 0.000 3.863 43 R HA -0.231 4.109 4.340 -0.000 0.000 0.313 43 R C 0.966 177.085 176.300 -0.302 0.000 1.202 43 R CA 0.766 56.825 56.100 -0.068 0.000 0.852 43 R CB -2.051 28.301 30.300 0.088 0.000 1.292 43 R HN 1.012 nan 8.270 nan 0.000 0.519 44 G N -0.761 107.926 108.800 -0.189 0.000 2.205 44 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 44 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 44 G C 0.225 174.999 174.900 -0.211 0.000 0.980 44 G CA 0.331 45.296 45.100 -0.225 0.000 0.632 44 G HN 0.375 nan 8.290 nan 0.000 0.533 45 F N 2.228 122.172 119.950 -0.009 0.000 2.678 45 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 45 F C 1.438 177.216 175.800 -0.037 0.000 1.256 45 F CA -0.600 57.393 58.000 -0.012 0.000 1.278 45 F CB -0.010 38.994 39.000 0.006 0.000 1.681 45 F HN 0.017 nan 8.300 nan 0.000 0.661 46 L N 2.446 123.724 121.223 0.092 0.000 2.540 46 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 46 L C -0.069 176.781 176.870 -0.033 0.000 1.212 46 L CA -0.147 54.675 54.840 -0.030 0.000 0.893 46 L CB 0.095 42.160 42.059 0.011 0.000 1.138 46 L HN 0.089 nan 8.230 nan 0.000 0.491 47 V N 4.077 123.875 119.914 -0.193 0.000 2.577 47 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 47 V C -0.865 175.067 176.094 -0.269 0.000 1.042 47 V CA -0.625 61.612 62.300 -0.105 0.000 0.872 47 V CB 1.731 33.530 31.823 -0.040 0.000 0.998 47 V HN 0.399 nan 8.190 nan 0.000 0.423 48 Y N 1.576 121.891 120.300 0.024 0.000 2.429 48 Y HA 0.729 5.279 4.550 -0.000 0.000 0.342 48 Y C 0.518 176.424 175.900 0.011 0.000 1.004 48 Y CA -0.681 57.429 58.100 0.017 0.000 1.075 48 Y CB 2.526 40.996 38.460 0.017 0.000 1.214 48 Y HN 0.529 nan 8.280 nan 0.000 0.455 49 T N 1.747 116.393 114.554 0.154 0.000 2.848 49 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 49 T C -0.072 174.679 174.700 0.085 0.000 0.995 49 T CA -0.737 61.416 62.100 0.088 0.000 0.970 49 T CB 1.658 70.552 68.868 0.043 0.000 0.976 49 T HN 0.975 nan 8.240 nan 0.000 0.441 50 G N 1.881 110.722 108.800 0.067 0.000 2.731 50 G HA2 0.637 4.597 3.960 -0.000 0.000 0.309 50 G HA3 0.637 4.597 3.960 -0.000 0.000 0.309 50 G C -1.792 173.143 174.900 0.058 0.000 1.273 50 G CA -0.752 44.385 45.100 0.062 0.000 0.798 50 G HN 0.476 nan 8.290 nan 0.000 0.509 51 K N -0.666 119.773 120.400 0.065 0.000 2.208 51 K HA 0.625 4.945 4.320 -0.000 0.000 0.247 51 K C -2.003 174.679 176.600 0.137 0.000 0.953 51 K CA -0.693 55.637 56.287 0.070 0.000 0.837 51 K CB 2.583 35.101 32.500 0.030 0.000 1.131 51 K HN 0.587 nan 8.250 nan 0.000 0.431 52 Y N 1.189 121.473 120.300 -0.026 0.000 2.333 52 Y HA 0.085 4.635 4.550 -0.000 0.000 0.319 52 Y C -0.689 175.189 175.900 -0.037 0.000 1.200 52 Y CA -0.539 57.541 58.100 -0.034 0.000 1.084 52 Y CB 1.007 39.443 38.460 -0.041 0.000 1.268 52 Y HN 0.736 nan 8.280 nan 0.000 0.422 53 N N 4.122 122.638 118.700 -0.308 0.000 2.727 53 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 53 N C 0.902 176.381 175.510 -0.051 0.000 1.048 53 N CA 2.010 54.957 53.050 -0.172 0.000 0.714 53 N CB -1.092 37.357 38.487 -0.064 0.000 0.959 53 N HN 1.542 nan 8.380 nan 0.000 0.544 54 G N -1.661 107.110 108.800 -0.050 0.000 2.184 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 54 G C -0.226 174.674 174.900 -0.000 0.000 0.975 54 G CA 0.841 45.927 45.100 -0.024 0.000 0.642 54 G HN 0.492 nan 8.290 nan 0.000 0.536 55 E N 0.105 120.319 120.200 0.023 0.000 2.277 55 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 55 E C -0.301 176.321 176.600 0.036 0.000 0.901 55 E CA -0.482 55.934 56.400 0.026 0.000 0.782 55 E CB 1.420 31.138 29.700 0.029 0.000 1.228 55 E HN 0.080 nan 8.360 nan 0.000 0.424 56 T N 1.072 115.636 114.554 0.016 0.000 2.869 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 56 T C -0.064 174.639 174.700 0.006 0.000 0.987 56 T CA -0.272 61.837 62.100 0.014 0.000 1.109 56 T CB 0.540 69.409 68.868 0.001 0.000 0.932 56 T HN 0.118 nan 8.240 nan 0.000 0.518 57 V N 2.288 122.210 119.914 0.013 0.000 2.971 57 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 57 V C -0.386 175.710 176.094 0.003 0.000 1.130 57 V CA -0.912 61.383 62.300 -0.009 0.000 0.964 57 V CB 2.717 34.528 31.823 -0.020 0.000 1.029 57 V HN 0.893 nan 8.190 nan 0.000 0.427 58 S N 3.036 118.731 115.700 -0.009 0.000 2.568 58 S HA 0.770 5.240 4.470 -0.000 0.000 0.302 58 S C -0.771 173.853 174.600 0.040 0.000 1.082 58 S CA -0.513 57.703 58.200 0.026 0.000 1.009 58 S CB 1.623 64.829 63.200 0.010 0.000 1.069 58 S HN 0.530 nan 8.310 nan 0.000 0.500 59 I N 2.174 122.801 120.570 0.095 0.000 2.410 59 I HA 0.601 4.771 4.170 -0.000 0.000 0.286 59 I C -0.205 176.004 176.117 0.153 0.000 1.009 59 I CA -0.505 60.861 61.300 0.111 0.000 1.111 59 I CB 1.476 39.541 38.000 0.107 0.000 1.262 59 I HN 0.663 nan 8.210 nan 0.000 0.443 60 A N 4.191 127.087 122.820 0.126 0.000 2.380 60 A HA 0.818 5.138 4.320 -0.000 0.000 0.315 60 A C -0.343 177.307 177.584 0.109 0.000 1.101 60 A CA -0.520 51.587 52.037 0.116 0.000 0.771 60 A CB 1.455 20.508 19.000 0.088 0.000 1.287 60 A HN 0.560 nan 8.150 nan 0.000 0.436 61 T N 1.348 115.975 114.554 0.123 0.000 2.806 61 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 61 T C 0.483 175.302 174.700 0.197 0.000 0.966 61 T CA 0.269 62.436 62.100 0.111 0.000 1.060 61 T CB 0.404 69.377 68.868 0.174 0.000 0.927 61 T HN 0.833 nan 8.240 nan 0.000 0.485 62 H N 0.239 119.403 119.070 0.155 0.000 2.893 62 H HA 0.555 5.111 4.556 -0.000 0.000 0.270 62 H C 1.015 176.477 175.328 0.223 0.000 1.095 62 H CA -0.263 55.837 56.048 0.087 0.000 1.186 62 H CB -0.275 29.461 29.762 -0.043 0.000 1.562 62 H HN 0.927 nan 8.280 nan 0.000 0.536 63 G N 0.840 109.823 108.800 0.305 0.000 2.601 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 63 G C -0.481 174.546 174.900 0.211 0.000 1.294 63 G CA -0.022 45.217 45.100 0.231 0.000 0.912 63 G HN 0.418 nan 8.290 nan 0.000 0.574 64 I N 1.574 122.221 120.570 0.128 0.000 2.474 64 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 64 I C 0.761 176.912 176.117 0.056 0.000 1.005 64 I CA 0.183 61.532 61.300 0.082 0.000 1.113 64 I CB 1.338 39.339 38.000 0.001 0.000 1.289 64 I HN 2.152 nan 8.210 nan 0.000 0.436 65 G N 3.389 112.203 108.800 0.024 0.000 2.663 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G C 0.509 175.372 174.900 -0.062 0.000 1.246 65 G CA -0.420 44.671 45.100 -0.016 0.000 0.795 65 G HN 0.989 nan 8.290 nan 0.000 0.627 66 G N 0.624 109.374 108.800 -0.083 0.000 2.491 66 G HA2 0.005 3.964 3.960 -0.000 0.000 0.218 66 G HA3 0.005 3.964 3.960 -0.000 0.000 0.218 66 G C 0.164 174.986 174.900 -0.131 0.000 1.180 66 G CA 2.121 47.137 45.100 -0.140 0.000 0.774 66 G HN 0.708 nan 8.290 nan 0.000 0.562 67 P HA -0.101 nan 4.420 nan 0.000 0.216 67 P C 2.281 179.538 177.300 -0.071 0.000 1.153 67 P CA 1.832 64.894 63.100 -0.062 0.000 0.858 67 P CB -0.064 31.619 31.700 -0.029 0.000 0.789 68 S N -1.267 114.407 115.700 -0.043 0.000 2.357 68 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 68 S C 1.859 176.398 174.600 -0.102 0.000 1.031 68 S CA 0.704 58.895 58.200 -0.016 0.000 0.982 68 S CB -0.948 62.320 63.200 0.113 0.000 0.853 68 S HN -0.010 nan 8.310 nan 0.000 0.458 69 I N 1.113 121.602 120.570 -0.136 0.000 2.394 69 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 69 I C 2.342 178.303 176.117 -0.259 0.000 1.136 69 I CA 1.148 62.295 61.300 -0.255 0.000 1.425 69 I CB -0.441 37.283 38.000 -0.459 0.000 1.079 69 I HN 0.402 nan 8.210 nan 0.000 0.425 70 A N 1.124 123.823 122.820 -0.202 0.000 1.877 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 70 A C 2.218 179.730 177.584 -0.120 0.000 1.186 70 A CA 1.764 53.714 52.037 -0.145 0.000 0.620 70 A CB -0.891 18.070 19.000 -0.065 0.000 0.822 70 A HN 0.495 nan 8.150 nan 0.000 0.443 71 I N -0.351 120.123 120.570 -0.159 0.000 2.208 71 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 71 I C 2.355 178.316 176.117 -0.260 0.000 1.097 71 I CA 1.286 62.461 61.300 -0.207 0.000 1.363 71 I CB -0.264 37.521 38.000 -0.359 0.000 1.051 71 I HN 0.173 nan 8.210 nan 0.000 0.413 72 V N 0.930 120.633 119.914 -0.353 0.000 2.358 72 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 72 V C 2.344 178.255 176.094 -0.304 0.000 1.047 72 V CA 1.641 63.711 62.300 -0.382 0.000 1.035 72 V CB -0.524 31.048 31.823 -0.418 0.000 0.658 72 V HN 0.354 nan 8.190 nan 0.000 0.452 73 L N -0.473 120.527 121.223 -0.373 0.000 2.046 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 73 L C 2.752 179.351 176.870 -0.453 0.000 1.077 73 L CA 1.504 55.963 54.840 -0.634 0.000 0.747 73 L CB -0.719 40.897 42.059 -0.738 0.000 0.896 73 L HN 0.332 nan 8.230 nan 0.000 0.432 74 E N 0.353 120.481 120.200 -0.120 0.000 2.058 74 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 74 E C 2.061 178.676 176.600 0.024 0.000 0.997 74 E CA 1.447 57.903 56.400 0.092 0.000 0.801 74 E CB -0.138 29.645 29.700 0.139 0.000 0.746 74 E HN 0.604 nan 8.360 nan 0.000 0.450 75 E N 0.591 120.768 120.200 -0.037 0.000 2.106 75 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 75 E C 2.399 178.981 176.600 -0.031 0.000 0.984 75 E CA 0.442 56.831 56.400 -0.018 0.000 0.806 75 E CB -0.095 29.590 29.700 -0.025 0.000 0.750 75 E HN 0.207 nan 8.360 nan 0.000 0.458 76 L N 0.738 121.920 121.223 -0.069 0.000 2.083 76 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 76 L C 2.607 179.463 176.870 -0.023 0.000 1.083 76 L CA 0.972 55.796 54.840 -0.027 0.000 0.752 76 L CB -0.462 41.623 42.059 0.042 0.000 0.899 76 L HN 0.139 nan 8.230 nan 0.000 0.433 77 A N -0.156 122.628 122.820 -0.061 0.000 1.930 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 77 A C 2.248 179.864 177.584 0.053 0.000 1.175 77 A CA 1.469 53.481 52.037 -0.042 0.000 0.627 77 A CB -0.449 18.523 19.000 -0.047 0.000 0.815 77 A HN 0.369 nan 8.150 nan 0.000 0.443 78 M N -0.688 118.949 119.600 0.063 0.000 2.446 78 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 78 M C 1.125 177.446 176.300 0.034 0.000 1.066 78 M CA 0.954 56.293 55.300 0.065 0.000 1.087 78 M CB -0.279 32.356 32.600 0.059 0.000 1.406 78 M HN 0.294 nan 8.290 nan 0.000 0.459 79 L N -0.862 120.369 121.223 0.013 0.000 2.628 79 L HA 0.254 4.594 4.340 -0.000 0.000 0.229 79 L C 1.285 178.147 176.870 -0.013 0.000 1.137 79 L CA 0.156 54.995 54.840 -0.001 0.000 0.909 79 L CB 0.058 42.112 42.059 -0.009 0.000 1.137 79 L HN 0.567 nan 8.230 nan 0.000 0.470 80 G N -0.282 108.510 108.800 -0.013 0.000 2.211 80 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.201 80 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.201 80 G C 0.380 175.228 174.900 -0.087 0.000 0.997 80 G CA -0.178 44.903 45.100 -0.030 0.000 0.652 80 G HN 0.391 nan 8.290 nan 0.000 0.500 81 A N 0.559 123.295 122.820 -0.140 0.000 2.440 81 A HA 0.630 4.950 4.320 -0.000 0.000 0.251 81 A C 0.862 178.177 177.584 -0.449 0.000 1.089 81 A CA 1.043 52.881 52.037 -0.331 0.000 0.779 81 A CB 0.190 18.978 19.000 -0.353 0.000 1.022 81 A HN 1.331 nan 8.150 nan 0.000 0.492 82 N N -0.232 118.131 118.700 -0.563 0.000 1.986 82 N HA 0.160 4.900 4.740 -0.000 0.000 0.227 82 N C -1.122 174.179 175.510 -0.348 0.000 1.387 82 N CA 0.059 52.902 53.050 -0.345 0.000 0.810 82 N CB 0.527 39.009 38.487 -0.010 0.000 1.140 82 N HN 0.241 nan 8.380 nan 0.000 0.504 83 V N 1.578 121.099 119.914 -0.654 0.000 2.443 83 V HA 0.552 4.672 4.120 -0.000 0.000 0.293 83 V C -1.515 174.224 176.094 -0.591 0.000 1.021 83 V CA -0.562 61.511 62.300 -0.378 0.000 0.848 83 V CB 0.770 32.474 31.823 -0.198 0.000 0.998 83 V HN 0.065 nan 8.190 nan 0.000 0.424 84 F N 4.962 124.910 119.950 -0.003 0.000 2.507 84 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 84 F C -0.048 175.782 175.800 0.051 0.000 1.116 84 F CA -0.715 57.282 58.000 -0.005 0.000 0.930 84 F CB 1.885 40.864 39.000 -0.035 0.000 1.146 84 F HN 0.212 nan 8.300 nan 0.000 0.447 85 I N 3.327 124.027 120.570 0.218 0.000 2.439 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 85 I C -0.346 175.893 176.117 0.204 0.000 1.021 85 I CA -0.711 60.699 61.300 0.182 0.000 1.091 85 I CB 1.912 39.971 38.000 0.099 0.000 1.242 85 I HN 0.593 nan 8.210 nan 0.000 0.439 86 R N 5.395 126.026 120.500 0.219 0.000 2.390 86 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 86 R C -1.682 174.798 176.300 0.300 0.000 1.070 86 R CA -0.199 56.041 56.100 0.233 0.000 1.014 86 R CB 0.901 31.291 30.300 0.150 0.000 1.007 86 R HN 0.510 nan 8.270 nan 0.000 0.466 87 Y N 3.774 124.152 120.300 0.130 0.000 2.426 87 Y HA 0.500 5.050 4.550 -0.000 0.000 0.325 87 Y C -0.538 175.427 175.900 0.108 0.000 0.989 87 Y CA -0.631 57.541 58.100 0.120 0.000 1.284 87 Y CB 1.222 39.745 38.460 0.104 0.000 1.104 87 Y HN 0.804 nan 8.280 nan 0.000 0.481 88 G N 1.895 110.667 108.800 -0.046 0.000 3.251 88 G HA2 0.596 4.556 3.960 -0.000 0.000 0.248 88 G HA3 0.596 4.556 3.960 -0.000 0.000 0.248 88 G C -0.935 173.870 174.900 -0.157 0.000 1.320 88 G CA -0.640 44.398 45.100 -0.103 0.000 0.982 88 G HN 0.544 nan 8.290 nan 0.000 0.575 89 T N -3.102 111.399 114.554 -0.088 0.000 2.912 89 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 89 T C -0.470 174.217 174.700 -0.021 0.000 1.030 89 T CA -0.577 61.482 62.100 -0.069 0.000 1.020 89 T CB 2.050 70.877 68.868 -0.069 0.000 1.056 89 T HN 0.791 nan 8.240 nan 0.000 0.480 90 T N -0.412 114.135 114.554 -0.010 0.000 2.792 90 T HA 0.699 5.049 4.350 -0.000 0.000 0.303 90 T C -0.788 173.914 174.700 0.004 0.000 1.310 90 T CA -0.415 61.688 62.100 0.006 0.000 1.007 90 T CB 1.424 70.299 68.868 0.012 0.000 1.335 90 T HN 1.183 nan 8.240 nan 0.000 0.504 91 G N 1.161 109.966 108.800 0.009 0.000 2.422 91 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 91 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 91 G C -0.145 174.755 174.900 0.000 0.000 1.210 91 G CA -0.211 44.889 45.100 0.000 0.000 0.930 91 G HN 0.953 nan 8.290 nan 0.000 0.468 92 A N 2.115 124.915 122.820 -0.034 0.000 2.407 92 A HA 0.514 4.834 4.320 -0.000 0.000 0.248 92 A C 0.961 178.515 177.584 -0.049 0.000 1.082 92 A CA -0.338 51.656 52.037 -0.072 0.000 0.785 92 A CB 0.467 19.376 19.000 -0.151 0.000 1.020 92 A HN 0.733 nan 8.150 nan 0.000 0.489 93 L N 1.844 123.033 121.223 -0.057 0.000 2.693 93 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 93 L C -0.115 176.703 176.870 -0.087 0.000 1.127 93 L CA 0.075 54.906 54.840 -0.017 0.000 0.914 93 L CB 0.080 42.160 42.059 0.036 0.000 1.193 93 L HN 0.632 nan 8.230 nan 0.000 0.502 94 V N -4.328 115.455 119.914 -0.219 0.000 2.680 94 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 94 V C -1.883 173.974 176.094 -0.394 0.000 1.052 94 V CA -1.645 60.455 62.300 -0.333 0.000 0.908 94 V CB 1.558 33.030 31.823 -0.585 0.000 1.001 94 V HN -0.171 nan 8.190 nan 0.000 0.431 95 P HA -0.146 nan 4.420 nan 0.000 0.222 95 P C 1.117 178.349 177.300 -0.113 0.000 1.147 95 P CA 1.517 64.539 63.100 -0.131 0.000 0.790 95 P CB -0.079 31.608 31.700 -0.022 0.000 0.780 96 Y N -1.147 119.110 120.300 -0.073 0.000 2.529 96 Y HA 0.350 4.900 4.550 -0.000 0.000 0.290 96 Y C 0.968 176.787 175.900 -0.134 0.000 1.177 96 Y CA -1.048 57.010 58.100 -0.070 0.000 1.305 96 Y CB -1.200 37.235 38.460 -0.042 0.000 1.047 96 Y HN -0.224 nan 8.280 nan 0.000 0.522 97 I N 2.980 123.294 120.570 -0.426 0.000 2.331 97 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 97 I C -0.535 175.500 176.117 -0.136 0.000 0.998 97 I CA -0.506 60.563 61.300 -0.385 0.000 1.267 97 I CB 0.643 38.273 38.000 -0.615 0.000 1.386 97 I HN 0.172 nan 8.210 nan 0.000 0.476 98 N N 6.834 125.533 118.700 -0.001 0.000 2.492 98 N HA 0.440 5.180 4.740 -0.000 0.000 0.289 98 N C -0.367 175.138 175.510 -0.007 0.000 1.133 98 N CA -0.664 52.392 53.050 0.011 0.000 0.961 98 N CB 1.641 40.161 38.487 0.054 0.000 1.186 98 N HN 0.401 nan 8.380 nan 0.000 0.493 99 L N 0.526 121.738 121.223 -0.019 0.000 2.514 99 L HA 0.049 4.389 4.340 -0.000 0.000 0.280 99 L C 1.688 178.529 176.870 -0.048 0.000 1.223 99 L CA 0.525 55.344 54.840 -0.034 0.000 0.864 99 L CB -0.149 41.896 42.059 -0.023 0.000 1.118 99 L HN 0.914 nan 8.230 nan 0.000 0.494 100 G N 1.202 109.948 108.800 -0.090 0.000 2.253 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 100 G C 0.296 174.999 174.900 -0.328 0.000 0.998 100 G CA 0.060 45.071 45.100 -0.149 0.000 0.621 100 G HN 0.656 nan 8.290 nan 0.000 0.524 101 E N -0.695 119.374 120.200 -0.219 0.000 2.385 101 E HA 0.584 4.934 4.350 -0.000 0.000 0.254 101 E C -0.419 175.978 176.600 -0.338 0.000 1.228 101 E CA -0.441 55.830 56.400 -0.216 0.000 0.956 101 E CB 0.509 30.297 29.700 0.145 0.000 1.116 101 E HN 0.401 nan 8.360 nan 0.000 0.507 102 Y N -0.566 119.896 120.300 0.270 0.000 2.549 102 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 102 Y C -0.026 176.009 175.900 0.225 0.000 1.053 102 Y CA -0.870 57.358 58.100 0.213 0.000 1.105 102 Y CB 1.230 39.786 38.460 0.161 0.000 1.258 102 Y HN 0.209 nan 8.280 nan 0.000 0.478 103 I N 3.253 123.999 120.570 0.293 0.000 2.439 103 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 103 I C -1.021 175.161 176.117 0.110 0.000 1.021 103 I CA -0.486 60.949 61.300 0.225 0.000 1.091 103 I CB 1.476 39.579 38.000 0.170 0.000 1.242 103 I HN 0.458 nan 8.210 nan 0.000 0.439 104 I N 6.923 127.529 120.570 0.060 0.000 2.297 104 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 104 I C -0.026 176.128 176.117 0.062 0.000 1.033 104 I CA -0.674 60.600 61.300 -0.042 0.000 1.253 104 I CB 1.299 39.181 38.000 -0.197 0.000 1.396 104 I HN 0.209 nan 8.210 nan 0.000 0.476 105 V N 5.815 125.794 119.914 0.109 0.000 2.508 105 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 105 V C 1.292 177.457 176.094 0.119 0.000 1.041 105 V CA 0.066 62.472 62.300 0.178 0.000 1.016 105 V CB 0.953 32.966 31.823 0.317 0.000 0.984 105 V HN 0.904 nan 8.190 nan 0.000 0.478 106 T N 0.287 114.904 114.554 0.104 0.000 3.023 106 T HA 0.513 4.863 4.350 -0.000 0.000 0.253 106 T C 0.612 175.326 174.700 0.022 0.000 1.038 106 T CA 0.370 62.489 62.100 0.030 0.000 0.962 106 T CB 0.498 69.402 68.868 0.061 0.000 1.018 106 T HN 1.165 nan 8.240 nan 0.000 0.521 107 G N -0.088 108.802 108.800 0.149 0.000 2.387 107 G HA2 0.585 4.545 3.960 -0.000 0.000 0.294 107 G HA3 0.585 4.545 3.960 -0.000 0.000 0.294 107 G C -2.058 173.057 174.900 0.359 0.000 1.509 107 G CA -0.401 44.828 45.100 0.215 0.000 0.806 107 G HN 0.618 nan 8.290 nan 0.000 0.546 108 A N 0.251 123.303 122.820 0.387 0.000 2.381 108 A HA 0.860 5.180 4.320 -0.000 0.000 0.299 108 A C 0.011 177.776 177.584 0.303 0.000 1.049 108 A CA -0.360 51.853 52.037 0.293 0.000 0.715 108 A CB 1.592 20.707 19.000 0.192 0.000 1.222 108 A HN 1.256 nan 8.150 nan 0.000 0.428 109 S N 1.038 116.899 115.700 0.269 0.000 2.585 109 S HA 0.775 5.245 4.470 -0.000 0.000 0.277 109 S C -0.756 174.061 174.600 0.363 0.000 1.241 109 S CA -0.131 58.241 58.200 0.287 0.000 1.041 109 S CB 0.575 63.962 63.200 0.311 0.000 0.987 109 S HN 0.977 nan 8.310 nan 0.000 0.512 110 Y N -0.804 119.564 120.300 0.114 0.000 2.656 110 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 110 Y C -1.107 174.860 175.900 0.111 0.000 1.179 110 Y CA -1.403 56.735 58.100 0.064 0.000 1.050 110 Y CB 0.514 38.829 38.460 -0.241 0.000 1.308 110 Y HN 0.388 nan 8.280 nan 0.000 0.456 111 N N 1.964 120.811 118.700 0.246 0.000 2.518 111 N HA 0.185 4.924 4.740 -0.000 0.000 0.283 111 N C -0.971 174.616 175.510 0.128 0.000 1.119 111 N CA -0.524 52.619 53.050 0.155 0.000 0.983 111 N CB 1.365 40.016 38.487 0.274 0.000 1.139 111 N HN 0.730 nan 8.380 nan 0.000 0.465 112 Q N 0.308 120.128 119.800 0.032 0.000 2.330 112 Q HA 0.350 4.690 4.340 -0.000 0.000 0.279 112 Q C 0.371 176.517 176.000 0.242 0.000 1.024 112 Q CA 0.232 56.117 55.803 0.136 0.000 0.900 112 Q CB 0.645 29.424 28.738 0.069 0.000 1.221 112 Q HN 0.698 nan 8.270 nan 0.000 0.396 113 G N 0.178 109.217 108.800 0.398 0.000 2.687 113 G HA2 0.429 4.388 3.960 -0.000 0.000 0.291 113 G HA3 0.429 4.388 3.960 -0.000 0.000 0.291 113 G C 0.488 175.598 174.900 0.350 0.000 1.420 113 G CA -0.278 45.026 45.100 0.341 0.000 0.796 113 G HN 0.620 nan 8.290 nan 0.000 0.485 114 G N -0.308 108.638 108.800 0.243 0.000 2.513 114 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 114 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 114 G C 1.782 176.799 174.900 0.195 0.000 1.160 114 G CA 1.385 46.620 45.100 0.226 0.000 0.767 114 G HN 0.675 nan 8.290 nan 0.000 0.571 115 L N -0.854 120.428 121.223 0.098 0.000 2.012 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 115 L C 2.718 179.561 176.870 -0.045 0.000 1.073 115 L CA 1.665 56.471 54.840 -0.058 0.000 0.748 115 L CB -0.235 41.664 42.059 -0.265 0.000 0.891 115 L HN 0.250 nan 8.230 nan 0.000 0.431 116 F N -1.769 118.292 119.950 0.185 0.000 2.234 116 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 116 F C 2.296 178.240 175.800 0.239 0.000 1.087 116 F CA 1.356 59.469 58.000 0.189 0.000 1.340 116 F CB -0.791 38.322 39.000 0.188 0.000 1.031 116 F HN 0.142 nan 8.300 nan 0.000 0.500 117 Y N 1.266 121.725 120.300 0.265 0.000 2.200 117 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 117 Y C 2.307 178.262 175.900 0.091 0.000 1.137 117 Y CA 1.511 59.710 58.100 0.166 0.000 1.163 117 Y CB -0.769 37.770 38.460 0.131 0.000 0.988 117 Y HN 0.086 nan 8.280 nan 0.000 0.518 118 Q N -1.507 118.267 119.800 -0.043 0.000 2.170 118 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 118 Q C 1.789 177.632 176.000 -0.262 0.000 0.976 118 Q CA 1.865 57.516 55.803 -0.253 0.000 0.858 118 Q CB -0.248 28.353 28.738 -0.228 0.000 0.907 118 Q HN 0.562 nan 8.270 nan 0.000 0.433 119 Y N -0.380 119.857 120.300 -0.105 0.000 2.301 119 Y HA -0.010 4.540 4.550 -0.000 0.000 0.295 119 Y C 1.807 177.670 175.900 -0.062 0.000 1.119 119 Y CA 0.715 58.758 58.100 -0.095 0.000 1.162 119 Y CB 0.264 38.655 38.460 -0.114 0.000 1.046 119 Y HN 0.003 nan 8.280 nan 0.000 0.538 120 L N -1.062 120.258 121.223 0.162 0.000 2.375 120 L HA 0.045 4.385 4.340 -0.000 0.000 0.215 120 L C 0.819 177.720 176.870 0.052 0.000 1.108 120 L CA 0.608 55.521 54.840 0.123 0.000 0.830 120 L CB -0.121 42.053 42.059 0.192 0.000 0.959 120 L HN 0.127 nan 8.230 nan 0.000 0.457 121 R N -0.245 120.225 120.500 -0.050 0.000 3.840 121 R HA -0.172 4.168 4.340 -0.000 0.000 0.464 121 R C -0.428 175.871 176.300 -0.001 0.000 0.986 121 R CA 1.125 57.129 56.100 -0.161 0.000 1.305 121 R CB -1.868 28.379 30.300 -0.089 0.000 1.950 121 R HN 0.653 nan 8.270 nan 0.000 0.526 122 D N -1.365 119.156 120.400 0.203 0.000 2.851 122 D HA 0.008 4.648 4.640 -0.000 0.000 0.339 122 D C -0.486 176.019 176.300 0.341 0.000 1.347 122 D CA -0.434 53.769 54.000 0.339 0.000 0.888 122 D CB -0.530 40.382 40.800 0.186 0.000 1.431 122 D HN -0.063 nan 8.370 nan 0.000 0.509 123 N N -0.325 118.508 118.700 0.221 0.000 2.322 123 N HA 0.287 5.026 4.740 -0.000 0.000 0.216 123 N C 0.086 175.670 175.510 0.124 0.000 1.144 123 N CA -0.081 53.066 53.050 0.163 0.000 0.830 123 N CB -0.204 38.329 38.487 0.077 0.000 1.034 123 N HN 0.627 nan 8.380 nan 0.000 0.484 124 A N 0.113 123.012 122.820 0.132 0.000 2.498 124 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 124 A C 0.180 177.832 177.584 0.114 0.000 1.068 124 A CA -0.342 51.755 52.037 0.101 0.000 0.766 124 A CB 0.030 19.088 19.000 0.097 0.000 1.003 124 A HN 0.531 nan 8.150 nan 0.000 0.497 125 C N 3.956 123.297 119.300 0.068 0.000 2.183 125 C HA 0.347 4.807 4.460 -0.000 0.000 0.409 125 C C 0.660 175.717 174.990 0.111 0.000 1.022 125 C CA -0.657 58.399 59.018 0.062 0.000 1.367 125 C CB -2.035 25.687 27.740 -0.030 0.000 1.650 125 C HN 0.575 nan 8.230 nan 0.000 0.499 126 V N 3.499 123.515 119.914 0.171 0.000 2.655 126 V HA 0.212 4.332 4.120 -0.000 0.000 0.300 126 V C 1.064 177.254 176.094 0.160 0.000 1.044 126 V CA -0.045 62.341 62.300 0.143 0.000 1.095 126 V CB 0.654 32.562 31.823 0.142 0.000 0.952 126 V HN 0.877 nan 8.190 nan 0.000 0.485 127 A N 4.344 127.231 122.820 0.112 0.000 2.537 127 A HA 0.199 4.519 4.320 -0.000 0.000 0.260 127 A C 0.789 178.456 177.584 0.138 0.000 1.082 127 A CA 0.458 52.562 52.037 0.113 0.000 0.765 127 A CB -0.034 19.007 19.000 0.068 0.000 1.019 127 A HN 0.849 nan 8.150 nan 0.000 0.507 128 S N 2.897 118.716 115.700 0.198 0.000 2.835 128 S HA 0.496 4.966 4.470 -0.000 0.000 0.286 128 S C 0.250 175.000 174.600 0.251 0.000 1.194 128 S CA 0.059 58.410 58.200 0.252 0.000 1.031 128 S CB -0.690 62.680 63.200 0.283 0.000 1.216 128 S HN 1.070 nan 8.310 nan 0.000 0.502 129 T N 2.427 117.014 114.554 0.055 0.000 2.907 129 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 129 T C -3.079 171.293 174.700 -0.547 0.000 1.043 129 T CA -1.991 59.967 62.100 -0.236 0.000 1.003 129 T CB 1.882 70.696 68.868 -0.090 0.000 1.084 129 T HN 0.293 nan 8.240 nan 0.000 0.483 130 P HA 0.303 nan 4.420 nan 0.000 0.282 130 P C -0.731 176.440 177.300 -0.215 0.000 1.287 130 P CA -0.318 62.360 63.100 -0.704 0.000 0.792 130 P CB 0.487 31.730 31.700 -0.762 0.000 1.163 131 D N -0.842 119.513 120.400 -0.076 0.000 2.425 131 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 131 D C 0.977 177.302 176.300 0.042 0.000 1.147 131 D CA -0.095 53.919 54.000 0.023 0.000 0.879 131 D CB -0.021 40.810 40.800 0.053 0.000 1.179 131 D HN 0.220 nan 8.370 nan 0.000 0.456 132 F N 2.971 122.891 119.950 -0.050 0.000 2.075 132 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 132 F C 1.921 177.705 175.800 -0.027 0.000 1.113 132 F CA 1.509 59.485 58.000 -0.041 0.000 1.218 132 F CB 0.109 39.092 39.000 -0.028 0.000 0.984 132 F HN 0.536 nan 8.300 nan 0.000 0.472 133 E N 0.104 120.344 120.200 0.067 0.000 2.038 133 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 133 E C 2.065 178.608 176.600 -0.095 0.000 1.000 133 E CA 1.494 57.874 56.400 -0.034 0.000 0.803 133 E CB -0.538 29.195 29.700 0.056 0.000 0.750 133 E HN 0.343 nan 8.360 nan 0.000 0.448 134 L N 1.155 122.351 121.223 -0.045 0.000 2.042 134 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 134 L C 2.263 179.084 176.870 -0.081 0.000 1.076 134 L CA 1.964 56.779 54.840 -0.042 0.000 0.749 134 L CB -0.746 41.312 42.059 -0.001 0.000 0.893 134 L HN 0.074 nan 8.230 nan 0.000 0.432 135 T N -0.356 114.124 114.554 -0.124 0.000 2.788 135 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 135 T C 1.724 176.301 174.700 -0.204 0.000 1.044 135 T CA 1.381 63.389 62.100 -0.154 0.000 1.139 135 T CB -0.305 68.459 68.868 -0.175 0.000 0.867 135 T HN 0.362 nan 8.240 nan 0.000 0.454 136 N N 1.039 119.568 118.700 -0.285 0.000 2.244 136 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 136 N C 1.838 177.252 175.510 -0.160 0.000 1.016 136 N CA 0.825 53.714 53.050 -0.267 0.000 0.866 136 N CB -0.078 38.194 38.487 -0.358 0.000 0.980 136 N HN 0.440 nan 8.380 nan 0.000 0.430 137 K N 0.725 121.051 120.400 -0.123 0.000 2.097 137 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 137 K C 2.085 178.648 176.600 -0.062 0.000 1.049 137 K CA 0.596 56.838 56.287 -0.076 0.000 0.933 137 K CB -0.109 32.359 32.500 -0.054 0.000 0.717 137 K HN 0.133 nan 8.250 nan 0.000 0.442 138 L N 0.597 121.781 121.223 -0.066 0.000 2.046 138 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 138 L C 2.320 179.153 176.870 -0.061 0.000 1.077 138 L CA 0.927 55.758 54.840 -0.015 0.000 0.747 138 L CB -0.398 41.629 42.059 -0.054 0.000 0.896 138 L HN -0.009 nan 8.230 nan 0.000 0.432 139 V N -0.663 119.131 119.914 -0.199 0.000 2.343 139 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 139 V C 2.517 178.503 176.094 -0.179 0.000 1.051 139 V CA 2.322 64.419 62.300 -0.339 0.000 1.036 139 V CB -0.741 30.939 31.823 -0.237 0.000 0.654 139 V HN 0.493 nan 8.190 nan 0.000 0.451 140 T N -0.354 114.148 114.554 -0.088 0.000 2.708 140 T HA -0.169 4.180 4.350 -0.000 0.000 0.266 140 T C 2.158 176.842 174.700 -0.028 0.000 1.037 140 T CA 1.834 63.911 62.100 -0.038 0.000 1.146 140 T CB -0.259 68.587 68.868 -0.036 0.000 0.865 140 T HN 0.500 nan 8.240 nan 0.000 0.435 141 S N 1.036 116.716 115.700 -0.035 0.000 2.356 141 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 141 S C 1.710 176.233 174.600 -0.128 0.000 1.032 141 S CA 1.122 59.275 58.200 -0.078 0.000 1.005 141 S CB -0.536 62.604 63.200 -0.100 0.000 0.867 141 S HN 0.393 nan 8.310 nan 0.000 0.449 142 F N 1.490 121.310 119.950 -0.216 0.000 2.234 142 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 142 F C 2.836 178.619 175.800 -0.028 0.000 1.087 142 F CA 0.979 58.861 58.000 -0.198 0.000 1.340 142 F CB -0.664 38.114 39.000 -0.370 0.000 1.031 142 F HN 0.175 nan 8.300 nan 0.000 0.500 143 S N -0.067 115.728 115.700 0.158 0.000 2.355 143 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 143 S C 2.126 176.785 174.600 0.098 0.000 1.031 143 S CA 1.261 59.592 58.200 0.219 0.000 0.993 143 S CB -0.179 63.133 63.200 0.187 0.000 0.859 143 S HN 0.306 nan 8.310 nan 0.000 0.453 144 K N 0.314 120.733 120.400 0.032 0.000 2.103 144 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 144 K C 2.010 178.603 176.600 -0.012 0.000 1.048 144 K CA 1.067 57.355 56.287 0.002 0.000 0.930 144 K CB -0.136 32.350 32.500 -0.024 0.000 0.716 144 K HN 0.285 nan 8.250 nan 0.000 0.444 145 R N 0.973 121.448 120.500 -0.042 0.000 2.335 145 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 145 R C -0.344 175.957 176.300 0.001 0.000 0.940 145 R CA -0.072 55.994 56.100 -0.057 0.000 1.086 145 R CB -0.029 30.176 30.300 -0.158 0.000 1.073 145 R HN 0.226 nan 8.270 nan 0.000 0.504 146 N N 1.110 119.839 118.700 0.049 0.000 2.714 146 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 146 N C -0.953 174.632 175.510 0.125 0.000 1.024 146 N CA 0.961 54.059 53.050 0.081 0.000 0.726 146 N CB -1.152 37.367 38.487 0.052 0.000 0.908 146 N HN 0.280 nan 8.380 nan 0.000 0.542 147 L N 0.242 121.586 121.223 0.202 0.000 2.322 147 L HA 0.355 4.695 4.340 -0.000 0.000 0.279 147 L C 0.784 177.882 176.870 0.380 0.000 1.036 147 L CA -0.897 54.135 54.840 0.321 0.000 0.807 147 L CB 1.108 43.358 42.059 0.318 0.000 1.226 147 L HN -0.214 nan 8.230 nan 0.000 0.433 148 K N 3.579 124.188 120.400 0.349 0.000 2.310 148 K HA 0.297 4.617 4.320 -0.000 0.000 0.290 148 K C -0.836 175.909 176.600 0.242 0.000 1.077 148 K CA -0.057 56.313 56.287 0.137 0.000 0.922 148 K CB 0.320 32.880 32.500 0.099 0.000 1.057 148 K HN 0.436 nan 8.250 nan 0.000 0.479 149 Y N 0.442 120.724 120.300 -0.030 0.000 2.605 149 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 149 Y C -1.240 174.456 175.900 -0.341 0.000 1.036 149 Y CA -1.626 56.461 58.100 -0.022 0.000 1.065 149 Y CB 1.107 39.560 38.460 -0.013 0.000 1.288 149 Y HN 0.329 nan 8.280 nan 0.000 0.481 150 Y N 0.863 121.336 120.300 0.287 0.000 2.524 150 Y HA 0.600 5.149 4.550 -0.000 0.000 0.347 150 Y C -0.587 175.462 175.900 0.248 0.000 1.005 150 Y CA -1.500 56.726 58.100 0.209 0.000 1.025 150 Y CB 2.408 40.978 38.460 0.185 0.000 1.275 150 Y HN 0.685 nan 8.280 nan 0.000 0.460 151 V N 0.215 120.340 119.914 0.351 0.000 2.459 151 V HA 1.101 5.221 4.120 -0.000 0.000 0.295 151 V C -0.150 176.065 176.094 0.201 0.000 1.029 151 V CA -0.124 62.316 62.300 0.233 0.000 0.874 151 V CB 0.909 32.842 31.823 0.182 0.000 0.985 151 V HN 1.054 nan 8.190 nan 0.000 0.438 152 G N 3.104 112.003 108.800 0.166 0.000 2.342 152 G HA2 0.348 4.308 3.960 -0.000 0.000 0.297 152 G HA3 0.348 4.308 3.960 -0.000 0.000 0.297 152 G C -1.679 173.307 174.900 0.143 0.000 1.313 152 G CA -1.047 44.143 45.100 0.150 0.000 0.830 152 G HN 0.740 nan 8.290 nan 0.000 0.506 153 N N -0.706 118.077 118.700 0.139 0.000 2.463 153 N HA 0.670 5.410 4.740 -0.000 0.000 0.270 153 N C 0.144 175.743 175.510 0.148 0.000 1.205 153 N CA -0.117 53.027 53.050 0.156 0.000 0.974 153 N CB 1.862 40.441 38.487 0.153 0.000 1.197 153 N HN 1.044 nan 8.380 nan 0.000 0.504 154 V N -2.074 117.934 119.914 0.157 0.000 3.040 154 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 154 V C -0.938 175.229 176.094 0.121 0.000 1.115 154 V CA -1.095 61.275 62.300 0.117 0.000 0.998 154 V CB 1.836 33.702 31.823 0.071 0.000 1.042 154 V HN 0.453 nan 8.190 nan 0.000 0.433 155 F N 2.180 122.047 119.950 -0.139 0.000 2.405 155 F HA 0.751 5.278 4.527 -0.000 0.000 0.355 155 F C 0.301 175.935 175.800 -0.276 0.000 1.121 155 F CA -0.680 57.110 58.000 -0.350 0.000 1.112 155 F CB 1.348 39.838 39.000 -0.851 0.000 1.126 155 F HN 0.586 nan 8.300 nan 0.000 0.481 156 S N 4.805 120.109 115.700 -0.660 0.000 2.415 156 S HA 0.247 4.717 4.470 -0.000 0.000 0.313 156 S C -0.041 173.925 174.600 -1.056 0.000 1.067 156 S CA -0.464 57.348 58.200 -0.648 0.000 1.099 156 S CB 0.481 63.515 63.200 -0.275 0.000 0.991 156 S HN 0.731 nan 8.310 nan 0.000 0.491 157 S N 1.720 116.718 115.700 -1.169 0.000 2.601 157 S HA 0.228 4.698 4.470 -0.000 0.000 0.271 157 S C 0.363 174.803 174.600 -0.265 0.000 1.305 157 S CA -0.565 57.130 58.200 -0.842 0.000 1.022 157 S CB 0.553 63.445 63.200 -0.513 0.000 0.940 157 S HN 0.620 nan 8.310 nan 0.000 0.525 158 D N 1.776 122.137 120.400 -0.065 0.000 2.417 158 D HA 0.254 4.894 4.640 -0.000 0.000 0.207 158 D C -0.060 176.283 176.300 0.071 0.000 1.075 158 D CA 0.292 54.309 54.000 0.029 0.000 0.851 158 D CB 0.633 41.489 40.800 0.094 0.000 0.976 158 D HN 0.499 nan 8.370 nan 0.000 0.505 159 A N 0.538 123.410 122.820 0.087 0.000 2.586 159 A HA 0.274 4.594 4.320 -0.000 0.000 0.320 159 A C 0.266 177.899 177.584 0.082 0.000 1.281 159 A CA -0.646 51.463 52.037 0.119 0.000 0.775 159 A CB -0.141 18.943 19.000 0.139 0.000 1.122 159 A HN -0.003 nan 8.150 nan 0.000 0.470 160 F N 1.563 121.456 119.950 -0.096 0.000 2.120 160 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 160 F C 1.161 176.718 175.800 -0.405 0.000 1.095 160 F CA 2.364 60.191 58.000 -0.288 0.000 1.249 160 F CB 0.010 38.771 39.000 -0.399 0.000 0.995 160 F HN 0.686 nan 8.300 nan 0.000 0.480 161 Y N -0.249 120.136 120.300 0.142 0.000 2.457 161 Y HA 0.441 4.991 4.550 -0.000 0.000 0.263 161 Y C 1.155 177.053 175.900 -0.004 0.000 1.164 161 Y CA -0.269 57.862 58.100 0.051 0.000 1.274 161 Y CB -0.584 37.953 38.460 0.128 0.000 1.097 161 Y HN 0.022 nan 8.280 nan 0.000 0.523 162 A N 1.117 124.002 122.820 0.108 0.000 2.462 162 A HA 0.139 4.459 4.320 -0.000 0.000 0.243 162 A C 0.115 177.728 177.584 0.048 0.000 1.076 162 A CA -0.339 51.757 52.037 0.099 0.000 0.773 162 A CB 0.104 19.180 19.000 0.126 0.000 1.010 162 A HN 0.408 nan 8.150 nan 0.000 0.493 163 E N 0.759 120.998 120.200 0.065 0.000 2.301 163 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 163 E C -1.237 175.417 176.600 0.090 0.000 1.030 163 E CA -0.378 56.050 56.400 0.047 0.000 0.852 163 E CB 1.190 30.917 29.700 0.045 0.000 1.060 163 E HN 0.531 nan 8.360 nan 0.000 0.401 164 D N 2.067 122.530 120.400 0.105 0.000 2.354 164 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 164 D C 0.015 176.402 176.300 0.145 0.000 1.361 164 D CA -0.239 53.863 54.000 0.170 0.000 0.992 164 D CB 0.742 41.759 40.800 0.361 0.000 1.409 164 D HN 0.409 nan 8.370 nan 0.000 0.573 165 E N 1.400 121.649 120.200 0.082 0.000 2.331 165 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 165 E C 0.382 177.019 176.600 0.062 0.000 1.008 165 E CA 0.840 57.275 56.400 0.059 0.000 0.843 165 E CB 0.462 30.181 29.700 0.031 0.000 0.761 165 E HN 0.539 nan 8.360 nan 0.000 0.507 166 E N -0.362 119.874 120.200 0.060 0.000 2.558 166 E HA 0.045 4.395 4.350 -0.000 0.000 0.205 166 E C 0.694 177.312 176.600 0.031 0.000 1.006 166 E CA -0.401 56.008 56.400 0.015 0.000 0.961 166 E CB 0.096 29.760 29.700 -0.059 0.000 1.044 166 E HN 0.151 nan 8.360 nan 0.000 0.465 167 F N 1.592 121.541 119.950 -0.001 0.000 2.032 167 F HA -0.389 4.138 4.527 -0.000 0.000 0.297 167 F C 2.049 177.915 175.800 0.110 0.000 1.125 167 F CA 1.866 59.918 58.000 0.087 0.000 1.202 167 F CB -0.203 38.866 39.000 0.116 0.000 0.958 167 F HN -0.124 nan 8.300 nan 0.000 0.491 168 V N 0.466 120.533 119.914 0.256 0.000 2.295 168 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 168 V C 2.425 178.514 176.094 -0.008 0.000 1.049 168 V CA 2.392 64.773 62.300 0.134 0.000 1.024 168 V CB -0.838 31.067 31.823 0.138 0.000 0.648 168 V HN 0.356 nan 8.190 nan 0.000 0.447 169 K N 0.421 120.799 120.400 -0.035 0.000 2.057 169 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 169 K C 2.292 178.788 176.600 -0.173 0.000 1.049 169 K CA 2.028 58.267 56.287 -0.081 0.000 0.931 169 K CB -0.147 32.311 32.500 -0.071 0.000 0.714 169 K HN 0.439 nan 8.250 nan 0.000 0.440 170 K N -0.232 119.992 120.400 -0.293 0.000 2.002 170 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 170 K C 1.824 178.052 176.600 -0.621 0.000 1.048 170 K CA 1.983 57.953 56.287 -0.528 0.000 0.930 170 K CB -0.286 31.750 32.500 -0.774 0.000 0.714 170 K HN 0.262 nan 8.250 nan 0.000 0.438 171 W N 0.911 121.969 121.300 -0.402 0.000 2.436 171 W HA -0.078 4.582 4.660 -0.000 0.000 0.284 171 W C 2.601 178.993 176.519 -0.211 0.000 1.225 171 W CA 0.879 57.988 57.345 -0.394 0.000 1.271 171 W CB -0.169 28.936 29.460 -0.592 0.000 1.114 171 W HN 0.252 nan 8.180 nan 0.000 0.559 172 S N -0.265 115.439 115.700 0.007 0.000 2.406 172 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 172 S C 1.803 176.396 174.600 -0.012 0.000 1.020 172 S CA 1.225 59.433 58.200 0.013 0.000 0.965 172 S CB -0.993 62.207 63.200 0.001 0.000 0.798 172 S HN 0.188 nan 8.310 nan 0.000 0.488 173 S N 1.146 116.805 115.700 -0.068 0.000 2.561 173 S HA 0.176 4.646 4.470 -0.000 0.000 0.225 173 S C 1.454 176.008 174.600 -0.076 0.000 0.977 173 S CA -0.218 57.937 58.200 -0.074 0.000 0.926 173 S CB -0.365 62.767 63.200 -0.113 0.000 0.769 173 S HN 0.549 nan 8.310 nan 0.000 0.533 174 R N 0.592 121.048 120.500 -0.073 0.000 2.466 174 R HA 0.336 4.676 4.340 -0.000 0.000 0.279 174 R C 1.198 177.519 176.300 0.035 0.000 0.976 174 R CA 0.335 56.407 56.100 -0.046 0.000 1.081 174 R CB 0.081 30.326 30.300 -0.091 0.000 1.215 174 R HN 0.530 nan 8.270 nan 0.000 0.546 175 G N 0.904 109.729 108.800 0.042 0.000 2.143 175 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 175 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 175 G C -0.361 174.599 174.900 0.100 0.000 0.981 175 G CA -0.331 44.811 45.100 0.070 0.000 0.665 175 G HN 0.326 nan 8.290 nan 0.000 0.528 176 N N 0.146 118.915 118.700 0.115 0.000 2.430 176 N HA 0.570 5.309 4.740 -0.000 0.000 0.292 176 N C 1.440 177.004 175.510 0.090 0.000 1.051 176 N CA 0.040 53.167 53.050 0.130 0.000 0.917 176 N CB 1.316 39.913 38.487 0.184 0.000 1.164 176 N HN 0.462 nan 8.380 nan 0.000 0.484 177 I N -2.099 118.515 120.570 0.074 0.000 4.018 177 I HA 0.532 4.702 4.170 -0.000 0.000 0.337 177 I C 0.334 176.446 176.117 -0.007 0.000 1.327 177 I CA -0.212 61.097 61.300 0.014 0.000 1.100 177 I CB 0.401 38.408 38.000 0.011 0.000 1.025 177 I HN 0.285 nan 8.210 nan 0.000 0.396 178 A N 0.544 123.389 122.820 0.041 0.000 2.586 178 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 178 A C -1.579 176.042 177.584 0.061 0.000 1.086 178 A CA -0.472 51.588 52.037 0.038 0.000 0.665 178 A CB 1.945 20.960 19.000 0.026 0.000 1.279 178 A HN 0.068 nan 8.150 nan 0.000 0.423 179 V N 0.688 120.636 119.914 0.056 0.000 2.656 179 V HA 0.865 4.985 4.120 -0.000 0.000 0.307 179 V C -0.695 175.380 176.094 -0.031 0.000 1.051 179 V CA 0.232 62.550 62.300 0.029 0.000 0.893 179 V CB 1.687 33.613 31.823 0.171 0.000 0.999 179 V HN 1.501 nan 8.190 nan 0.000 0.426 180 E N 5.316 125.445 120.200 -0.119 0.000 2.310 180 E HA 0.535 4.885 4.350 -0.000 0.000 0.243 180 E C -0.466 176.027 176.600 -0.179 0.000 1.027 180 E CA -0.615 55.728 56.400 -0.095 0.000 0.887 180 E CB 1.354 31.017 29.700 -0.061 0.000 1.828 180 E HN 0.417 nan 8.360 nan 0.000 0.456 181 M N -0.788 118.734 119.600 -0.130 0.000 2.260 181 M HA 0.330 4.810 4.480 -0.000 0.000 0.326 181 M C 0.097 176.303 176.300 -0.157 0.000 0.930 181 M CA 0.209 55.417 55.300 -0.152 0.000 1.051 181 M CB 0.736 33.295 32.600 -0.068 0.000 1.748 181 M HN 0.458 nan 8.290 nan 0.000 0.606 182 E N -0.481 119.611 120.200 -0.180 0.000 2.485 182 E HA 0.128 4.478 4.350 -0.000 0.000 0.213 182 E C 1.556 177.951 176.600 -0.341 0.000 0.923 182 E CA 0.188 56.439 56.400 -0.248 0.000 1.054 182 E CB 0.089 29.602 29.700 -0.312 0.000 1.077 182 E HN 0.310 nan 8.360 nan 0.000 0.509 183 C N 1.203 120.269 119.300 -0.390 0.000 2.398 183 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 183 C C 2.806 177.332 174.990 -0.774 0.000 1.222 183 C CA 1.384 59.960 59.018 -0.736 0.000 1.746 183 C CB -0.931 26.410 27.740 -0.665 0.000 2.039 183 C HN 0.584 nan 8.230 nan 0.000 0.470 184 A N -0.013 122.596 122.820 -0.352 0.000 1.917 184 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 184 A C 2.175 179.720 177.584 -0.065 0.000 1.182 184 A CA 2.715 54.658 52.037 -0.157 0.000 0.633 184 A CB -1.138 17.778 19.000 -0.140 0.000 0.819 184 A HN 0.606 nan 8.150 nan 0.000 0.448 185 T N -0.092 114.393 114.554 -0.115 0.000 2.737 185 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 185 T C 1.863 176.423 174.700 -0.234 0.000 1.038 185 T CA 1.457 63.414 62.100 -0.238 0.000 1.144 185 T CB -0.402 68.281 68.868 -0.308 0.000 0.866 185 T HN 0.368 nan 8.240 nan 0.000 0.434 186 L N 0.673 121.728 121.223 -0.280 0.000 1.989 186 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 186 L C 2.071 178.969 176.870 0.046 0.000 1.071 186 L CA 1.765 56.489 54.840 -0.194 0.000 0.749 186 L CB -0.897 40.990 42.059 -0.287 0.000 0.890 186 L HN 0.325 nan 8.230 nan 0.000 0.431 187 F N -0.793 119.146 119.950 -0.018 0.000 2.075 187 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 187 F C 2.348 178.139 175.800 -0.015 0.000 1.113 187 F CA 1.216 59.223 58.000 0.012 0.000 1.218 187 F CB -0.904 38.113 39.000 0.029 0.000 0.984 187 F HN 0.086 nan 8.300 nan 0.000 0.472 188 T N 0.839 115.489 114.554 0.160 0.000 2.708 188 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 188 T C 1.829 176.471 174.700 -0.095 0.000 1.037 188 T CA 1.096 63.229 62.100 0.054 0.000 1.146 188 T CB -0.544 68.383 68.868 0.098 0.000 0.865 188 T HN 0.050 nan 8.240 nan 0.000 0.435 189 L N 1.283 122.384 121.223 -0.204 0.000 2.083 189 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 189 L C 2.441 179.069 176.870 -0.404 0.000 1.083 189 L CA 1.604 56.204 54.840 -0.401 0.000 0.752 189 L CB -0.922 40.888 42.059 -0.415 0.000 0.899 189 L HN 0.112 nan 8.230 nan 0.000 0.433 190 S N -0.744 114.890 115.700 -0.110 0.000 2.383 190 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 190 S C 1.916 176.437 174.600 -0.133 0.000 1.026 190 S CA 0.852 59.052 58.200 -0.001 0.000 0.981 190 S CB -0.199 63.189 63.200 0.313 0.000 0.818 190 S HN 0.366 nan 8.310 nan 0.000 0.472 191 K N 1.087 121.443 120.400 -0.073 0.000 2.097 191 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 191 K C 2.076 178.590 176.600 -0.143 0.000 1.049 191 K CA 0.777 57.024 56.287 -0.067 0.000 0.933 191 K CB -0.802 31.689 32.500 -0.015 0.000 0.717 191 K HN 0.258 nan 8.250 nan 0.000 0.442 192 V N 1.840 121.625 119.914 -0.215 0.000 2.453 192 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 192 V C 2.009 177.901 176.094 -0.336 0.000 1.048 192 V CA 1.497 63.657 62.300 -0.234 0.000 1.049 192 V CB -0.201 31.478 31.823 -0.239 0.000 0.672 192 V HN 0.214 nan 8.190 nan 0.000 0.457 193 K N -0.203 119.830 120.400 -0.610 0.000 2.361 193 K HA 0.223 4.542 4.320 -0.000 0.000 0.196 193 K C 1.509 177.732 176.600 -0.629 0.000 1.039 193 K CA 0.908 56.705 56.287 -0.816 0.000 1.001 193 K CB 0.227 31.641 32.500 -1.810 0.000 0.795 193 K HN 0.550 nan 8.250 nan 0.000 0.495 194 G N 1.291 109.831 108.800 -0.434 0.000 2.130 194 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 194 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 194 G C -0.388 174.533 174.900 0.035 0.000 0.999 194 G CA -0.331 44.677 45.100 -0.154 0.000 0.686 194 G HN 0.050 nan 8.290 nan 0.000 0.515 195 W N 0.523 121.877 121.300 0.090 0.000 2.283 195 W HA 0.651 5.311 4.660 -0.000 0.000 0.341 195 W C 0.629 177.225 176.519 0.128 0.000 1.206 195 W CA -1.172 56.261 57.345 0.147 0.000 1.294 195 W CB 0.554 30.201 29.460 0.311 0.000 1.154 195 W HN -0.018 nan 8.180 nan 0.000 0.613 196 K N 1.701 122.311 120.400 0.351 0.000 2.240 196 K HA 0.502 4.822 4.320 -0.000 0.000 0.271 196 K C -0.366 176.389 176.600 0.259 0.000 1.018 196 K CA -0.215 56.203 56.287 0.219 0.000 0.874 196 K CB 1.389 33.961 32.500 0.120 0.000 1.098 196 K HN 0.214 nan 8.250 nan 0.000 0.458 197 S N 0.899 116.749 115.700 0.250 0.000 2.627 197 S HA 0.862 5.331 4.470 -0.000 0.000 0.283 197 S C -1.263 173.463 174.600 0.209 0.000 1.127 197 S CA -0.863 57.514 58.200 0.293 0.000 0.863 197 S CB 2.062 65.510 63.200 0.414 0.000 1.121 197 S HN 0.723 nan 8.310 nan 0.000 0.479 198 A N 0.772 123.750 122.820 0.263 0.000 2.581 198 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 198 A C -1.273 176.506 177.584 0.325 0.000 1.119 198 A CA -0.739 51.432 52.037 0.223 0.000 0.670 198 A CB 1.526 20.579 19.000 0.088 0.000 1.280 198 A HN 0.628 nan 8.150 nan 0.000 0.425 199 T N -0.028 114.704 114.554 0.297 0.000 2.982 199 T HA 0.587 4.937 4.350 -0.000 0.000 0.321 199 T C -1.478 173.331 174.700 0.182 0.000 1.229 199 T CA -0.349 61.908 62.100 0.261 0.000 1.044 199 T CB 1.588 70.622 68.868 0.276 0.000 1.184 199 T HN 0.994 nan 8.240 nan 0.000 0.477 200 V N 3.709 123.744 119.914 0.202 0.000 2.709 200 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 200 V C -0.845 175.419 176.094 0.283 0.000 1.062 200 V CA -0.827 61.576 62.300 0.172 0.000 0.901 200 V CB 1.852 33.758 31.823 0.139 0.000 1.003 200 V HN 0.701 nan 8.190 nan 0.000 0.425 201 L N 3.942 125.293 121.223 0.214 0.000 2.354 201 L HA 0.702 5.042 4.340 -0.000 0.000 0.269 201 L C -0.742 176.236 176.870 0.181 0.000 1.005 201 L CA -1.016 53.912 54.840 0.146 0.000 0.819 201 L CB 2.301 44.413 42.059 0.088 0.000 1.311 201 L HN 0.316 nan 8.230 nan 0.000 0.423 202 V N 2.813 122.757 119.914 0.050 0.000 2.370 202 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 202 V C 0.194 176.261 176.094 -0.045 0.000 1.029 202 V CA -0.687 61.614 62.300 0.001 0.000 0.870 202 V CB 1.796 33.583 31.823 -0.060 0.000 0.984 202 V HN 0.420 nan 8.190 nan 0.000 0.451 203 V N 5.486 125.363 119.914 -0.063 0.000 2.421 203 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 203 V C 1.237 177.299 176.094 -0.053 0.000 1.031 203 V CA 0.822 63.093 62.300 -0.048 0.000 1.032 203 V CB 0.902 32.696 31.823 -0.049 0.000 1.009 203 V HN 1.103 nan 8.190 nan 0.000 0.477 204 S N 1.697 117.376 115.700 -0.035 0.000 2.539 204 S HA 0.286 4.756 4.470 -0.000 0.000 0.221 204 S C 0.009 174.600 174.600 -0.015 0.000 0.987 204 S CA -0.225 57.959 58.200 -0.028 0.000 0.929 204 S CB 0.172 63.358 63.200 -0.024 0.000 0.832 204 S HN 0.769 nan 8.310 nan 0.000 0.492 205 D N 0.307 120.696 120.400 -0.018 0.000 2.720 205 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 205 D C -2.195 174.088 176.300 -0.027 0.000 1.218 205 D CA -0.291 53.700 54.000 -0.015 0.000 0.748 205 D CB 1.194 41.993 40.800 -0.002 0.000 1.387 205 D HN 0.002 nan 8.370 nan 0.000 0.438 206 N N 3.234 121.916 118.700 -0.030 0.000 2.483 206 N HA 0.270 5.010 4.740 -0.000 0.000 0.267 206 N C 0.380 175.874 175.510 -0.027 0.000 0.998 206 N CA -0.347 52.678 53.050 -0.041 0.000 0.918 206 N CB 1.349 39.803 38.487 -0.054 0.000 1.215 206 N HN 0.481 nan 8.380 nan 0.000 0.500 207 L N 1.865 123.079 121.223 -0.014 0.000 2.478 207 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 207 L C 1.981 178.859 176.870 0.013 0.000 1.140 207 L CA 0.521 55.364 54.840 0.005 0.000 0.842 207 L CB -0.089 41.999 42.059 0.048 0.000 0.953 207 L HN 0.491 nan 8.230 nan 0.000 0.452 208 A N -0.374 122.440 122.820 -0.009 0.000 2.030 208 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 208 A C 1.252 178.827 177.584 -0.016 0.000 1.164 208 A CA 0.577 52.606 52.037 -0.014 0.000 0.697 208 A CB 0.207 19.179 19.000 -0.048 0.000 0.827 208 A HN 0.188 nan 8.150 nan 0.000 0.457 219 L N 3.014 124.247 121.223 0.016 0.000 2.013 219 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 219 L C 2.237 179.125 176.870 0.031 0.000 1.073 219 L CA 2.939 57.786 54.840 0.011 0.000 0.753 219 L CB -0.579 41.481 42.059 0.000 0.000 0.890 219 L HN 0.485 nan 8.230 nan 0.000 0.432 220 E N -0.724 119.495 120.200 0.031 0.000 2.077 220 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 220 E C 2.267 178.906 176.600 0.066 0.000 0.989 220 E CA 1.395 57.820 56.400 0.041 0.000 0.800 220 E CB -0.149 29.568 29.700 0.029 0.000 0.746 220 E HN 0.527 nan 8.360 nan 0.000 0.452 221 K N 0.073 120.512 120.400 0.065 0.000 2.155 221 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 221 K C 2.235 178.916 176.600 0.134 0.000 1.052 221 K CA 1.214 57.552 56.287 0.084 0.000 0.948 221 K CB -0.118 32.423 32.500 0.069 0.000 0.728 221 K HN -0.006 nan 8.250 nan 0.000 0.448 222 S N 0.072 115.852 115.700 0.133 0.000 2.356 222 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 222 S C 1.896 176.707 174.600 0.352 0.000 1.032 222 S CA 1.412 59.734 58.200 0.204 0.000 1.005 222 S CB -0.228 62.998 63.200 0.044 0.000 0.867 222 S HN 0.204 nan 8.310 nan 0.000 0.449 223 V N 2.571 122.633 119.914 0.247 0.000 2.295 223 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 223 V C 2.675 178.985 176.094 0.361 0.000 1.049 223 V CA 1.860 64.353 62.300 0.321 0.000 1.024 223 V CB -0.610 31.302 31.823 0.149 0.000 0.648 223 V HN 0.502 nan 8.190 nan 0.000 0.447 224 M N -0.398 119.325 119.600 0.206 0.000 2.086 224 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 224 M C 2.042 178.395 176.300 0.088 0.000 1.067 224 M CA 1.714 57.091 55.300 0.128 0.000 1.116 224 M CB -1.311 31.337 32.600 0.081 0.000 1.348 224 M HN 0.386 nan 8.290 nan 0.000 0.407 225 D N -0.018 120.454 120.400 0.121 0.000 2.097 225 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 225 D C 2.014 178.253 176.300 -0.101 0.000 0.989 225 D CA 1.723 55.749 54.000 0.043 0.000 0.827 225 D CB -0.562 40.309 40.800 0.119 0.000 0.966 225 D HN 0.440 nan 8.370 nan 0.000 0.456 226 G N 0.749 109.558 108.800 0.015 0.000 2.422 226 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 226 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 226 G C 1.700 176.306 174.900 -0.490 0.000 1.140 226 G CA 1.030 45.958 45.100 -0.287 0.000 0.775 226 G HN 0.378 nan 8.290 nan 0.000 0.545 227 A N 0.914 123.527 122.820 -0.346 0.000 1.933 227 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 227 A C 2.297 179.642 177.584 -0.398 0.000 1.175 227 A CA 1.840 53.581 52.037 -0.493 0.000 0.628 227 A CB -0.280 18.637 19.000 -0.138 0.000 0.814 227 A HN 0.394 nan 8.150 nan 0.000 0.444 228 K N -0.219 120.007 120.400 -0.289 0.000 2.057 228 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 228 K C 2.296 178.711 176.600 -0.310 0.000 1.050 228 K CA 1.045 57.197 56.287 -0.225 0.000 0.935 228 K CB -0.312 32.124 32.500 -0.107 0.000 0.715 228 K HN 0.419 nan 8.250 nan 0.000 0.439 229 A N 1.147 123.670 122.820 -0.494 0.000 1.902 229 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 229 A C 2.384 179.702 177.584 -0.442 0.000 1.181 229 A CA 1.352 53.008 52.037 -0.635 0.000 0.623 229 A CB -0.624 17.502 19.000 -1.456 0.000 0.818 229 A HN 0.066 nan 8.150 nan 0.000 0.443 230 V N 0.031 119.689 119.914 -0.426 0.000 2.358 230 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 230 V C 2.529 178.463 176.094 -0.267 0.000 1.047 230 V CA 1.850 63.993 62.300 -0.263 0.000 1.035 230 V CB -0.714 30.900 31.823 -0.348 0.000 0.658 230 V HN 0.566 nan 8.190 nan 0.000 0.452 231 L N -0.251 120.734 121.223 -0.396 0.000 2.141 231 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 231 L C 2.339 179.023 176.870 -0.310 0.000 1.094 231 L CA 1.329 55.839 54.840 -0.551 0.000 0.763 231 L CB -0.687 40.644 42.059 -1.213 0.000 0.908 231 L HN 0.352 nan 8.230 nan 0.000 0.437 232 D N -0.582 119.733 120.400 -0.141 0.000 2.117 232 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 232 D C 2.177 178.463 176.300 -0.024 0.000 0.982 232 D CA 1.675 55.692 54.000 0.029 0.000 0.828 232 D CB -0.246 40.545 40.800 -0.015 0.000 0.967 232 D HN 0.240 nan 8.370 nan 0.000 0.464 233 T N 1.408 115.918 114.554 -0.073 0.000 2.708 233 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 233 T C 2.228 176.902 174.700 -0.044 0.000 1.037 233 T CA 0.463 62.533 62.100 -0.050 0.000 1.146 233 T CB -0.388 68.455 68.868 -0.042 0.000 0.865 233 T HN 0.106 nan 8.240 nan 0.000 0.435 234 L N 1.223 122.406 121.223 -0.067 0.000 2.127 234 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 234 L C 2.502 179.351 176.870 -0.036 0.000 1.089 234 L CA 1.530 56.333 54.840 -0.062 0.000 0.757 234 L CB -0.615 41.386 42.059 -0.097 0.000 0.899 234 L HN 0.466 nan 8.230 nan 0.000 0.434 235 T N -4.725 109.825 114.554 -0.007 0.000 3.145 235 T HA 0.157 4.506 4.350 -0.000 0.000 0.255 235 T C 0.553 175.268 174.700 0.026 0.000 1.039 235 T CA 0.049 62.170 62.100 0.035 0.000 0.928 235 T CB 0.006 68.952 68.868 0.131 0.000 1.029 235 T HN 0.281 nan 8.240 nan 0.000 0.554 236 S N 0.000 115.704 115.700 0.006 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 236 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517