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 2uua_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 R N 0.133 120.624 120.500 -0.015 0.000 2.090 3 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 3 R C 2.145 178.436 176.300 -0.015 0.000 1.110 3 R CA 1.530 57.620 56.100 -0.018 0.000 0.973 3 R CB -0.057 30.231 30.300 -0.019 0.000 0.869 3 R HN 0.539 nan 8.270 nan 0.000 0.440 4 R N -0.460 120.033 120.500 -0.012 0.000 2.062 4 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 4 R C 0.341 176.637 176.300 -0.008 0.000 1.125 4 R CA 0.788 56.882 56.100 -0.010 0.000 0.966 4 R CB 0.341 30.636 30.300 -0.008 0.000 0.861 4 R HN -0.100 nan 8.270 nan 0.000 0.433 5 R N 0.218 120.714 120.500 -0.006 0.000 2.604 5 R HA 0.115 4.455 4.340 -0.000 0.000 0.261 5 R C -1.687 174.612 176.300 -0.003 0.000 1.080 5 R CA -0.682 55.416 56.100 -0.004 0.000 0.917 5 R CB 0.966 31.264 30.300 -0.003 0.000 1.252 5 R HN 0.112 nan 8.270 nan 0.000 0.456 6 R N 2.547 123.047 120.500 -0.000 0.000 2.549 6 R HA 0.020 4.360 4.340 -0.000 0.000 0.336 6 R C -0.191 176.110 176.300 0.001 0.000 0.891 6 R CA 0.853 56.955 56.100 0.002 0.000 1.102 6 R CB -0.114 30.190 30.300 0.006 0.000 0.899 6 R HN 0.600 nan 8.270 nan 0.000 0.407 7 A N 4.942 127.762 122.820 0.000 0.000 2.587 7 A HA -0.062 4.258 4.320 -0.000 0.000 0.233 7 A C -0.191 177.393 177.584 -0.000 0.000 1.049 7 A CA 0.310 52.347 52.037 -0.001 0.000 0.754 7 A CB 0.156 19.155 19.000 -0.002 0.000 0.977 7 A HN 0.830 nan 8.150 nan 0.000 0.509 8 E N 1.082 121.282 120.200 -0.001 0.000 2.259 8 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 8 E C -0.581 176.019 176.600 -0.001 0.000 1.037 8 E CA -0.586 55.814 56.400 -0.000 0.000 0.854 8 E CB 1.050 30.750 29.700 -0.000 0.000 1.051 8 E HN 0.408 nan 8.360 nan 0.000 0.409 9 V N 4.692 124.606 119.914 -0.001 0.000 2.416 9 V HA -0.079 4.041 4.120 -0.000 0.000 0.260 9 V C 0.937 177.030 176.094 -0.002 0.000 1.018 9 V CA 0.299 62.597 62.300 -0.002 0.000 1.120 9 V CB -0.790 31.032 31.823 -0.001 0.000 1.081 9 V HN 0.633 nan 8.190 nan 0.000 0.474 10 R N 4.153 124.650 120.500 -0.004 0.000 2.549 10 R HA -0.050 4.290 4.340 -0.000 0.000 0.336 10 R C 0.281 176.579 176.300 -0.002 0.000 0.891 10 R CA -0.138 55.960 56.100 -0.004 0.000 1.102 10 R CB 0.134 30.430 30.300 -0.007 0.000 0.899 10 R HN 0.703 nan 8.270 nan 0.000 0.407 11 Q N 3.365 123.165 119.800 0.000 0.000 2.364 11 Q HA 0.220 4.560 4.340 -0.000 0.000 0.267 11 Q C -0.440 175.562 176.000 0.003 0.000 0.999 11 Q CA 0.262 56.067 55.803 0.003 0.000 0.886 11 Q CB 0.954 29.695 28.738 0.005 0.000 1.243 11 Q HN 0.566 nan 8.270 nan 0.000 0.415 12 L N 1.859 123.085 121.223 0.005 0.000 2.331 12 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 12 L C -0.009 176.867 176.870 0.010 0.000 1.015 12 L CA -1.218 53.624 54.840 0.004 0.000 0.807 12 L CB 1.434 43.493 42.059 0.001 0.000 1.293 12 L HN 0.439 nan 8.230 nan 0.000 0.451 13 Q N 2.705 122.511 119.800 0.010 0.000 2.295 13 Q HA 0.246 4.586 4.340 -0.000 0.000 0.259 13 Q C -2.190 173.826 176.000 0.026 0.000 0.976 13 Q CA -1.699 54.115 55.803 0.018 0.000 0.923 13 Q CB 0.987 29.735 28.738 0.018 0.000 1.185 13 Q HN 0.227 nan 8.270 nan 0.000 0.410 14 P HA -0.115 nan 4.420 nan 0.000 0.267 14 P C -0.044 177.296 177.300 0.067 0.000 1.200 14 P CA -0.189 62.940 63.100 0.048 0.000 0.772 14 P CB 0.693 32.422 31.700 0.048 0.000 0.855 15 D N 1.402 121.856 120.400 0.091 0.000 2.429 15 D HA -0.085 4.555 4.640 -0.000 0.000 0.233 15 D C 0.997 177.391 176.300 0.155 0.000 1.202 15 D CA 0.141 54.229 54.000 0.147 0.000 0.879 15 D CB 0.447 41.376 40.800 0.216 0.000 1.212 15 D HN 0.100 nan 8.370 nan 0.000 0.465 16 L N 2.879 124.219 121.223 0.195 0.000 2.585 16 L HA 0.075 4.415 4.340 -0.000 0.000 0.226 16 L C 1.457 178.379 176.870 0.087 0.000 1.113 16 L CA 0.327 55.242 54.840 0.125 0.000 0.876 16 L CB -0.252 41.877 42.059 0.117 0.000 1.072 16 L HN 0.333 nan 8.230 nan 0.000 0.468 17 V N -2.700 117.321 119.914 0.177 0.000 3.562 17 V HA 0.065 4.185 4.120 -0.000 0.000 0.270 17 V C 0.869 176.951 176.094 -0.021 0.000 1.418 17 V CA 0.334 62.655 62.300 0.035 0.000 1.033 17 V CB 0.431 32.203 31.823 -0.085 0.000 0.820 17 V HN 0.234 nan 8.190 nan 0.000 0.441 18 Y N -0.178 120.176 120.300 0.090 0.000 2.666 18 Y HA 0.478 5.028 4.550 -0.000 0.000 0.260 18 Y C 1.872 177.808 175.900 0.059 0.000 1.089 18 Y CA -0.025 58.120 58.100 0.075 0.000 1.246 18 Y CB 0.701 39.225 38.460 0.106 0.000 1.353 18 Y HN 0.173 nan 8.280 nan 0.000 0.558 19 G N 1.113 110.028 108.800 0.192 0.000 2.212 19 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 19 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 19 G C -0.117 174.855 174.900 0.120 0.000 1.002 19 G CA 0.868 46.041 45.100 0.121 0.000 0.729 19 G HN 0.359 nan 8.290 nan 0.000 0.517 20 D N -0.115 120.376 120.400 0.152 0.000 2.232 20 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 20 D C 1.913 178.251 176.300 0.063 0.000 1.093 20 D CA 0.146 54.211 54.000 0.107 0.000 0.845 20 D CB 1.704 42.570 40.800 0.111 0.000 1.124 20 D HN 0.335 nan 8.370 nan 0.000 0.467 21 V N 3.036 122.983 119.914 0.054 0.000 2.453 21 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 21 V C 2.284 178.396 176.094 0.031 0.000 1.048 21 V CA 0.704 63.025 62.300 0.035 0.000 1.049 21 V CB -0.716 31.127 31.823 0.034 0.000 0.672 21 V HN 0.486 nan 8.190 nan 0.000 0.457 22 L N 0.494 121.753 121.223 0.060 0.000 2.127 22 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 22 L C 2.409 179.337 176.870 0.098 0.000 1.089 22 L CA 1.903 56.810 54.840 0.111 0.000 0.757 22 L CB -0.614 41.554 42.059 0.181 0.000 0.899 22 L HN 0.184 nan 8.230 nan 0.000 0.434 23 V N -0.944 118.928 119.914 -0.071 0.000 2.379 23 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 23 V C 2.424 178.324 176.094 -0.322 0.000 1.044 23 V CA 2.026 64.082 62.300 -0.405 0.000 1.036 23 V CB -0.834 30.733 31.823 -0.427 0.000 0.664 23 V HN 0.530 nan 8.190 nan 0.000 0.453 24 T N 0.564 115.030 114.554 -0.146 0.000 2.708 24 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 24 T C 2.123 176.760 174.700 -0.105 0.000 1.037 24 T CA 1.604 63.634 62.100 -0.118 0.000 1.146 24 T CB -0.542 68.302 68.868 -0.041 0.000 0.865 24 T HN 0.555 nan 8.240 nan 0.000 0.435 25 A N 1.637 124.433 122.820 -0.039 0.000 1.881 25 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 25 A C 2.025 179.605 177.584 -0.007 0.000 1.215 25 A CA 2.138 54.172 52.037 -0.006 0.000 0.648 25 A CB -1.300 17.726 19.000 0.044 0.000 0.832 25 A HN 0.469 nan 8.150 nan 0.000 0.455 26 F N 0.762 120.632 119.950 -0.134 0.000 2.126 26 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 26 F C 2.055 177.696 175.800 -0.266 0.000 1.096 26 F CA 1.487 59.396 58.000 -0.152 0.000 1.255 26 F CB -0.127 38.815 39.000 -0.097 0.000 0.997 26 F HN 0.186 nan 8.300 nan 0.000 0.479 27 I N 0.579 120.913 120.570 -0.392 0.000 2.163 27 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 27 I C 2.025 177.959 176.117 -0.306 0.000 1.085 27 I CA 1.395 62.443 61.300 -0.421 0.000 1.347 27 I CB -1.571 36.237 38.000 -0.320 0.000 1.044 27 I HN 0.217 nan 8.210 nan 0.000 0.408 28 N N 1.431 120.004 118.700 -0.211 0.000 2.104 28 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 28 N C 1.692 177.101 175.510 -0.168 0.000 1.024 28 N CA 1.151 54.111 53.050 -0.150 0.000 0.853 28 N CB -0.361 38.067 38.487 -0.099 0.000 1.008 28 N HN 0.339 nan 8.380 nan 0.000 0.424 29 K N 1.041 121.315 120.400 -0.209 0.000 2.147 29 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 29 K C 2.098 178.552 176.600 -0.243 0.000 1.049 29 K CA 0.440 56.607 56.287 -0.200 0.000 0.936 29 K CB -0.299 32.085 32.500 -0.193 0.000 0.722 29 K HN 0.340 nan 8.250 nan 0.000 0.446 30 I N 0.660 121.016 120.570 -0.356 0.000 2.500 30 I HA -0.101 4.069 4.170 -0.000 0.000 0.252 30 I C 1.550 177.565 176.117 -0.170 0.000 1.142 30 I CA -0.011 61.110 61.300 -0.298 0.000 1.451 30 I CB -0.084 37.691 38.000 -0.376 0.000 1.093 30 I HN 0.176 nan 8.210 nan 0.000 0.430 31 M N 2.115 121.622 119.600 -0.155 0.000 2.250 31 M HA 0.045 4.525 4.480 -0.000 0.000 0.337 31 M C -0.322 175.935 176.300 -0.072 0.000 1.161 31 M CA 1.098 56.339 55.300 -0.098 0.000 1.088 31 M CB 0.335 32.882 32.600 -0.088 0.000 1.639 31 M HN 0.073 nan 8.290 nan 0.000 0.447 32 R N 3.018 123.487 120.500 -0.051 0.000 2.628 32 R HA 0.253 4.593 4.340 -0.000 0.000 0.288 32 R C -0.961 175.323 176.300 -0.027 0.000 0.980 32 R CA -0.850 55.228 56.100 -0.037 0.000 0.891 32 R CB 1.311 31.593 30.300 -0.031 0.000 1.188 32 R HN 0.857 nan 8.270 nan 0.000 0.450 33 D N 1.309 121.696 120.400 -0.022 0.000 2.737 33 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 33 D C 0.717 177.007 176.300 -0.017 0.000 1.155 33 D CA 1.764 55.754 54.000 -0.017 0.000 0.667 33 D CB -1.183 39.610 40.800 -0.012 0.000 1.060 33 D HN 1.096 nan 8.370 nan 0.000 0.427 34 G N 0.108 108.895 108.800 -0.022 0.000 2.321 34 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.287 34 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.287 34 G C 0.425 175.314 174.900 -0.018 0.000 1.018 34 G CA 0.765 45.852 45.100 -0.021 0.000 0.855 34 G HN 0.517 nan 8.290 nan 0.000 0.507 35 K N -0.260 120.128 120.400 -0.020 0.000 3.001 35 K HA 0.243 4.563 4.320 -0.000 0.000 0.257 35 K C 1.749 178.339 176.600 -0.016 0.000 1.290 35 K CA -0.055 56.224 56.287 -0.014 0.000 1.252 35 K CB 0.416 32.908 32.500 -0.012 0.000 1.656 35 K HN 0.270 nan 8.250 nan 0.000 0.351 36 K N 1.479 121.869 120.400 -0.017 0.000 2.107 36 K HA -0.303 4.017 4.320 -0.000 0.000 0.211 36 K C 1.496 178.093 176.600 -0.004 0.000 1.049 36 K CA 1.843 58.118 56.287 -0.020 0.000 0.927 36 K CB -0.098 32.395 32.500 -0.012 0.000 0.714 36 K HN 0.388 nan 8.250 nan 0.000 0.452 37 N N -0.318 118.389 118.700 0.011 0.000 2.006 37 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 37 N C 1.770 177.299 175.510 0.032 0.000 1.057 37 N CA 1.639 54.708 53.050 0.032 0.000 0.853 37 N CB -0.254 38.251 38.487 0.030 0.000 1.051 37 N HN 0.197 nan 8.380 nan 0.000 0.423 38 L N 1.601 122.835 121.223 0.019 0.000 2.010 38 L HA -0.243 4.097 4.340 -0.000 0.000 0.219 38 L C 2.265 179.139 176.870 0.007 0.000 1.077 38 L CA 2.355 57.205 54.840 0.016 0.000 0.773 38 L CB -1.354 40.707 42.059 0.004 0.000 0.892 38 L HN 0.291 nan 8.230 nan 0.000 0.436 39 A N -0.110 122.700 122.820 -0.016 0.000 1.842 39 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 39 A C 2.540 180.098 177.584 -0.043 0.000 1.206 39 A CA 3.155 55.163 52.037 -0.048 0.000 0.630 39 A CB -1.674 17.278 19.000 -0.080 0.000 0.839 39 A HN 0.806 nan 8.150 nan 0.000 0.447 40 A N -0.405 122.389 122.820 -0.043 0.000 1.915 40 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 40 A C 2.235 179.813 177.584 -0.010 0.000 1.198 40 A CA 2.729 54.728 52.037 -0.063 0.000 0.647 40 A CB -0.713 18.323 19.000 0.060 0.000 0.825 40 A HN 0.675 nan 8.150 nan 0.000 0.456 41 R N -0.292 120.266 120.500 0.098 0.000 2.113 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 41 R C 2.053 178.416 176.300 0.105 0.000 1.129 41 R CA 2.203 58.393 56.100 0.149 0.000 0.915 41 R CB -0.636 29.722 30.300 0.098 0.000 0.837 41 R HN 0.508 nan 8.270 nan 0.000 0.430 42 I N 0.387 120.994 120.570 0.061 0.000 2.161 42 I HA -0.392 3.778 4.170 -0.000 0.000 0.246 42 I C 2.368 178.534 176.117 0.082 0.000 1.048 42 I CA 1.943 63.276 61.300 0.055 0.000 1.314 42 I CB -0.544 37.476 38.000 0.034 0.000 1.014 42 I HN 0.308 nan 8.210 nan 0.000 0.418 43 F N 1.241 121.127 119.950 -0.106 0.000 2.026 43 F HA -0.291 4.236 4.527 -0.000 0.000 0.296 43 F C 2.479 178.239 175.800 -0.067 0.000 1.133 43 F CA 1.614 59.539 58.000 -0.124 0.000 1.188 43 F CB -1.125 37.681 39.000 -0.323 0.000 0.968 43 F HN 0.004 nan 8.300 nan 0.000 0.476 44 Y N 0.528 120.748 120.300 -0.133 0.000 2.151 44 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 44 Y C 2.484 178.279 175.900 -0.175 0.000 1.166 44 Y CA 0.984 58.953 58.100 -0.220 0.000 1.163 44 Y CB -0.669 37.789 38.460 -0.003 0.000 0.974 44 Y HN 0.121 nan 8.280 nan 0.000 0.511 45 D N 0.080 120.524 120.400 0.073 0.000 2.092 45 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 45 D C 2.277 178.558 176.300 -0.032 0.000 0.994 45 D CA 1.524 55.539 54.000 0.026 0.000 0.828 45 D CB -0.717 40.102 40.800 0.031 0.000 0.963 45 D HN 0.338 nan 8.370 nan 0.000 0.450 46 A N 0.235 123.020 122.820 -0.059 0.000 1.986 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 46 A C 2.504 180.013 177.584 -0.125 0.000 1.171 46 A CA 1.457 53.452 52.037 -0.069 0.000 0.640 46 A CB -1.038 17.958 19.000 -0.008 0.000 0.811 46 A HN 0.376 nan 8.150 nan 0.000 0.451 47 C N -1.153 117.993 119.300 -0.256 0.000 2.425 47 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 47 C C 2.732 177.677 174.990 -0.075 0.000 1.280 47 C CA 1.445 60.315 59.018 -0.247 0.000 1.744 47 C CB -0.822 26.707 27.740 -0.352 0.000 1.989 47 C HN 0.561 nan 8.230 nan 0.000 0.491 48 K N 1.136 121.511 120.400 -0.041 0.000 2.057 48 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 48 K C 1.496 178.096 176.600 -0.000 0.000 1.050 48 K CA 1.228 57.512 56.287 -0.006 0.000 0.935 48 K CB -0.505 31.995 32.500 0.001 0.000 0.715 48 K HN 0.475 nan 8.250 nan 0.000 0.439 49 I N 0.883 121.449 120.570 -0.007 0.000 2.700 49 I HA -0.214 3.956 4.170 -0.000 0.000 0.261 49 I C 1.256 177.392 176.117 0.032 0.000 1.219 49 I CA 0.574 61.879 61.300 0.009 0.000 1.463 49 I CB -0.323 37.669 38.000 -0.013 0.000 1.092 49 I HN 0.061 nan 8.210 nan 0.000 0.452 50 I N -0.133 120.449 120.570 0.021 0.000 2.480 50 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 50 I C 2.529 178.667 176.117 0.035 0.000 1.124 50 I CA 1.044 62.366 61.300 0.038 0.000 1.444 50 I CB -1.245 36.771 38.000 0.027 0.000 1.098 50 I HN 0.288 nan 8.210 nan 0.000 0.428 51 Q N 1.102 120.918 119.800 0.026 0.000 2.016 51 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 51 Q C 1.936 177.951 176.000 0.025 0.000 0.978 51 Q CA 1.302 57.121 55.803 0.028 0.000 0.833 51 Q CB -0.287 28.466 28.738 0.025 0.000 0.895 51 Q HN 0.518 nan 8.270 nan 0.000 0.427 52 E N 0.434 120.648 120.200 0.023 0.000 2.533 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 52 E C 0.737 177.354 176.600 0.028 0.000 1.097 52 E CA 0.566 56.979 56.400 0.022 0.000 0.887 52 E CB 0.198 29.910 29.700 0.020 0.000 0.855 52 E HN 0.044 nan 8.360 nan 0.000 0.540 53 K N -0.450 119.970 120.400 0.034 0.000 2.586 53 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 53 K C -1.167 175.452 176.600 0.032 0.000 1.170 53 K CA 0.060 56.369 56.287 0.037 0.000 1.069 53 K CB 1.151 33.686 32.500 0.057 0.000 0.944 53 K HN -0.132 nan 8.250 nan 0.000 0.572 54 T N -0.718 113.854 114.554 0.030 0.000 3.842 54 T HA 0.132 4.482 4.350 -0.000 0.000 0.336 54 T C 0.519 175.235 174.700 0.026 0.000 0.900 54 T CA -0.430 61.686 62.100 0.027 0.000 1.022 54 T CB 1.462 70.350 68.868 0.032 0.000 1.068 54 T HN 0.147 nan 8.240 nan 0.000 0.464 55 G N 2.119 110.932 108.800 0.021 0.000 2.568 55 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 55 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 55 G C 0.498 175.413 174.900 0.025 0.000 1.104 55 G CA 0.816 45.928 45.100 0.020 0.000 0.738 55 G HN 0.663 nan 8.290 nan 0.000 0.574 56 Q N 0.590 120.407 119.800 0.029 0.000 2.354 56 Q HA 0.329 4.669 4.340 -0.000 0.000 0.244 56 Q C -0.266 175.762 176.000 0.047 0.000 0.969 56 Q CA -0.250 55.575 55.803 0.036 0.000 0.885 56 Q CB 0.795 29.555 28.738 0.036 0.000 1.241 56 Q HN 0.555 nan 8.270 nan 0.000 0.461 57 E N 2.957 123.193 120.200 0.061 0.000 2.366 57 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 57 E C -1.781 174.878 176.600 0.097 0.000 1.051 57 E CA -1.639 54.813 56.400 0.086 0.000 0.884 57 E CB 0.314 30.079 29.700 0.107 0.000 1.006 57 E HN 0.385 nan 8.360 nan 0.000 0.417 58 P HA -0.231 nan 4.420 nan 0.000 0.213 58 P C 1.596 178.944 177.300 0.080 0.000 1.170 58 P CA 0.936 64.071 63.100 0.058 0.000 0.898 58 P CB 0.102 31.797 31.700 -0.008 0.000 0.787 59 L N 0.200 121.477 121.223 0.090 0.000 2.064 59 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 59 L C 2.631 179.608 176.870 0.178 0.000 1.077 59 L CA 2.126 57.018 54.840 0.085 0.000 0.766 59 L CB -1.258 40.941 42.059 0.233 0.000 0.890 59 L HN -0.133 nan 8.230 nan 0.000 0.435 60 K N -1.345 119.144 120.400 0.147 0.000 1.991 60 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 60 K C 1.942 178.596 176.600 0.091 0.000 1.049 60 K CA 1.965 58.317 56.287 0.109 0.000 0.932 60 K CB -0.497 32.053 32.500 0.083 0.000 0.717 60 K HN 0.250 nan 8.250 nan 0.000 0.441 61 V N 1.498 121.463 119.914 0.085 0.000 2.250 61 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 61 V C 2.026 178.150 176.094 0.051 0.000 1.060 61 V CA 2.104 64.440 62.300 0.059 0.000 1.030 61 V CB -0.592 31.267 31.823 0.061 0.000 0.643 61 V HN 0.274 nan 8.190 nan 0.000 0.445 62 F N 1.236 121.152 119.950 -0.057 0.000 2.025 62 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 62 F C 2.518 178.257 175.800 -0.102 0.000 1.171 62 F CA 2.487 60.423 58.000 -0.107 0.000 1.204 62 F CB -0.703 38.239 39.000 -0.097 0.000 0.948 62 F HN 0.008 nan 8.300 nan 0.000 0.512 63 K N -0.598 119.782 120.400 -0.034 0.000 2.107 63 K HA -0.345 3.975 4.320 -0.000 0.000 0.211 63 K C 2.100 178.604 176.600 -0.159 0.000 1.049 63 K CA 2.111 58.324 56.287 -0.123 0.000 0.927 63 K CB -0.481 32.057 32.500 0.064 0.000 0.714 63 K HN 0.372 nan 8.250 nan 0.000 0.452 64 Q N 0.718 120.466 119.800 -0.087 0.000 2.119 64 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 64 Q C 1.861 177.796 176.000 -0.109 0.000 0.972 64 Q CA 1.897 57.658 55.803 -0.071 0.000 0.847 64 Q CB -0.298 28.423 28.738 -0.028 0.000 0.903 64 Q HN 0.314 nan 8.270 nan 0.000 0.433 65 A N -0.465 122.262 122.820 -0.156 0.000 1.877 65 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 65 A C 2.290 179.754 177.584 -0.201 0.000 1.186 65 A CA 1.742 53.683 52.037 -0.161 0.000 0.620 65 A CB -0.936 17.954 19.000 -0.184 0.000 0.822 65 A HN 0.266 nan 8.150 nan 0.000 0.443 66 V N 0.132 119.835 119.914 -0.351 0.000 2.295 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 66 V C 2.607 178.607 176.094 -0.157 0.000 1.049 66 V CA 2.451 64.562 62.300 -0.315 0.000 1.024 66 V CB -0.813 30.725 31.823 -0.476 0.000 0.648 66 V HN 0.718 nan 8.190 nan 0.000 0.447 67 E N 0.971 121.088 120.200 -0.137 0.000 2.130 67 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 67 E C 1.943 178.519 176.600 -0.040 0.000 0.998 67 E CA 1.618 57.975 56.400 -0.072 0.000 0.806 67 E CB -0.378 29.287 29.700 -0.057 0.000 0.738 67 E HN 0.561 nan 8.360 nan 0.000 0.459 68 N N -0.677 117.998 118.700 -0.042 0.000 2.396 68 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 68 N C 1.166 176.687 175.510 0.018 0.000 1.028 68 N CA 1.012 54.054 53.050 -0.014 0.000 0.893 68 N CB 0.281 38.756 38.487 -0.019 0.000 0.967 68 N HN 0.115 nan 8.380 nan 0.000 0.440 69 V N 0.631 120.564 119.914 0.031 0.000 3.649 69 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 69 V C 0.525 176.735 176.094 0.193 0.000 1.281 69 V CA 0.324 62.700 62.300 0.125 0.000 1.143 69 V CB -0.274 31.640 31.823 0.152 0.000 0.892 69 V HN 0.096 nan 8.190 nan 0.000 0.441 70 K N 3.527 123.980 120.400 0.087 0.000 2.338 70 K HA 0.216 4.536 4.320 -0.000 0.000 0.290 70 K C -2.410 174.254 176.600 0.107 0.000 1.069 70 K CA -1.376 54.951 56.287 0.065 0.000 0.941 70 K CB 0.545 33.046 32.500 0.002 0.000 1.023 70 K HN 0.209 nan 8.250 nan 0.000 0.477 71 P HA 0.076 nan 4.420 nan 0.000 0.276 71 P C -0.416 176.933 177.300 0.082 0.000 1.235 71 P CA -0.150 63.056 63.100 0.177 0.000 0.772 71 P CB 1.131 33.028 31.700 0.328 0.000 0.871 72 R N 1.443 121.977 120.500 0.055 0.000 2.127 72 R HA 0.168 4.508 4.340 -0.000 0.000 0.217 72 R C 0.907 177.218 176.300 0.019 0.000 1.074 72 R CA 0.802 56.917 56.100 0.026 0.000 0.991 72 R CB -0.085 30.223 30.300 0.014 0.000 0.895 72 R HN 0.419 nan 8.270 nan 0.000 0.450 73 M N 0.358 119.974 119.600 0.027 0.000 2.690 73 M HA 0.224 4.704 4.480 -0.000 0.000 0.302 73 M C -1.762 174.561 176.300 0.038 0.000 1.234 73 M CA -0.760 54.548 55.300 0.014 0.000 0.853 73 M CB 2.292 34.891 32.600 -0.001 0.000 1.748 73 M HN 0.093 nan 8.290 nan 0.000 0.469 74 E N 0.154 120.369 120.200 0.025 0.000 2.388 74 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 74 E C -1.894 174.724 176.600 0.029 0.000 1.026 74 E CA -1.103 55.328 56.400 0.052 0.000 0.820 74 E CB 1.368 31.122 29.700 0.090 0.000 1.226 74 E HN 0.526 nan 8.360 nan 0.000 0.432 75 V N 2.553 122.496 119.914 0.048 0.000 2.432 75 V HA 0.484 4.604 4.120 -0.000 0.000 0.271 75 V C -0.594 175.544 176.094 0.073 0.000 1.046 75 V CA -0.185 62.145 62.300 0.050 0.000 0.945 75 V CB 0.870 32.730 31.823 0.063 0.000 0.992 75 V HN 0.724 nan 8.190 nan 0.000 0.471 76 R N 4.826 125.366 120.500 0.067 0.000 2.310 76 R HA 0.379 4.719 4.340 -0.000 0.000 0.316 76 R C -0.093 176.315 176.300 0.180 0.000 1.004 76 R CA -0.174 55.999 56.100 0.122 0.000 0.900 76 R CB 1.350 31.724 30.300 0.123 0.000 1.152 76 R HN 0.850 nan 8.270 nan 0.000 0.513 77 S N 2.602 118.406 115.700 0.173 0.000 2.546 77 S HA 0.097 4.567 4.470 -0.000 0.000 0.290 77 S C -0.353 174.372 174.600 0.209 0.000 1.290 77 S CA 0.206 58.515 58.200 0.182 0.000 1.069 77 S CB 0.309 63.591 63.200 0.137 0.000 0.846 77 S HN 0.464 nan 8.310 nan 0.000 0.495 78 R N 3.473 124.102 120.500 0.215 0.000 2.508 78 R HA 0.207 4.547 4.340 -0.000 0.000 0.283 78 R C -0.778 175.563 176.300 0.068 0.000 1.120 78 R CA -0.718 55.490 56.100 0.179 0.000 0.958 78 R CB 1.259 31.789 30.300 0.383 0.000 1.215 78 R HN 0.974 nan 8.270 nan 0.000 0.427 79 R N 1.384 121.861 120.500 -0.039 0.000 2.560 79 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 79 R C 0.036 176.221 176.300 -0.192 0.000 1.074 79 R CA -0.457 55.549 56.100 -0.158 0.000 1.140 79 R CB 0.917 31.124 30.300 -0.156 0.000 1.073 79 R HN 0.243 nan 8.270 nan 0.000 0.527 80 V N -2.072 117.677 119.914 -0.274 0.000 2.793 80 V HA 0.457 4.577 4.120 -0.000 0.000 0.361 80 V C 0.261 176.230 176.094 -0.209 0.000 1.298 80 V CA -0.164 61.983 62.300 -0.256 0.000 1.343 80 V CB 0.176 31.782 31.823 -0.362 0.000 1.410 80 V HN 1.204 nan 8.190 nan 0.000 0.656 81 G N -0.208 108.485 108.800 -0.180 0.000 2.636 81 G HA2 0.359 4.319 3.960 -0.000 0.000 0.261 81 G HA3 0.359 4.319 3.960 -0.000 0.000 0.261 81 G C 0.865 175.683 174.900 -0.137 0.000 1.018 81 G CA 0.383 45.403 45.100 -0.134 0.000 1.308 81 G HN 2.270 nan 8.290 nan 0.000 0.514 82 G N -0.953 107.753 108.800 -0.156 0.000 3.382 82 G HA2 0.615 4.575 3.960 -0.000 0.000 0.214 82 G HA3 0.615 4.575 3.960 -0.000 0.000 0.214 82 G C 0.430 175.215 174.900 -0.192 0.000 1.025 82 G CA 1.535 46.552 45.100 -0.138 0.000 0.869 82 G HN 2.829 nan 8.290 nan 0.000 0.458 83 A N -0.654 121.963 122.820 -0.338 0.000 2.441 83 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 83 A C -1.861 175.409 177.584 -0.524 0.000 0.992 83 A CA -0.388 51.425 52.037 -0.372 0.000 0.603 83 A CB -0.151 18.646 19.000 -0.338 0.000 1.385 83 A HN 0.535 nan 8.150 nan 0.000 0.470 84 N N 0.830 119.341 118.700 -0.315 0.000 2.426 84 N HA 0.467 5.207 4.740 -0.000 0.000 0.275 84 N C -1.579 173.929 175.510 -0.003 0.000 1.019 84 N CA 0.308 53.256 53.050 -0.170 0.000 0.941 84 N CB 0.862 39.332 38.487 -0.029 0.000 1.123 84 N HN 0.569 nan 8.380 nan 0.000 0.486 85 Y N 0.699 121.000 120.300 0.003 0.000 2.328 85 Y HA 0.136 4.686 4.550 -0.000 0.000 0.336 85 Y C 0.480 176.428 175.900 0.081 0.000 0.960 85 Y CA -1.221 56.863 58.100 -0.027 0.000 1.134 85 Y CB 1.610 39.938 38.460 -0.219 0.000 1.166 85 Y HN 0.161 nan 8.280 nan 0.000 0.464 86 Q N 3.636 123.624 119.800 0.314 0.000 2.318 86 Q HA 0.037 4.377 4.340 -0.000 0.000 0.270 86 Q C -0.394 175.760 176.000 0.257 0.000 1.237 86 Q CA 0.148 56.099 55.803 0.246 0.000 0.937 86 Q CB 0.057 28.920 28.738 0.208 0.000 1.375 86 Q HN 0.379 nan 8.270 nan 0.000 0.452 87 V N 6.354 126.386 119.914 0.196 0.000 2.509 87 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 87 V C -1.837 174.266 176.094 0.015 0.000 1.047 87 V CA -1.569 60.804 62.300 0.122 0.000 0.952 87 V CB 1.488 33.367 31.823 0.093 0.000 0.988 87 V HN 0.564 nan 8.190 nan 0.000 0.469 88 P HA 0.489 nan 4.420 nan 0.000 0.290 88 P C -1.134 176.099 177.300 -0.112 0.000 1.276 88 P CA -0.421 62.651 63.100 -0.048 0.000 0.808 88 P CB 1.374 33.050 31.700 -0.041 0.000 0.966 89 M N 0.787 120.319 119.600 -0.112 0.000 2.520 89 M HA 0.316 4.796 4.480 -0.000 0.000 0.283 89 M C 0.034 176.282 176.300 -0.087 0.000 1.237 89 M CA -0.796 54.411 55.300 -0.155 0.000 0.885 89 M CB 2.908 35.351 32.600 -0.262 0.000 1.727 89 M HN 0.258 nan 8.290 nan 0.000 0.468 90 E N 1.029 121.180 120.200 -0.081 0.000 2.418 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 90 E C -0.980 175.600 176.600 -0.032 0.000 1.070 90 E CA -0.180 56.194 56.400 -0.043 0.000 0.931 90 E CB 1.057 30.735 29.700 -0.037 0.000 0.954 90 E HN 0.275 nan 8.360 nan 0.000 0.439 91 V N 2.540 122.447 119.914 -0.013 0.000 2.370 91 V HA 0.050 4.170 4.120 -0.000 0.000 0.279 91 V C 0.367 176.454 176.094 -0.011 0.000 1.029 91 V CA -0.531 61.764 62.300 -0.008 0.000 0.870 91 V CB 1.415 33.239 31.823 0.001 0.000 0.984 91 V HN 0.718 nan 8.190 nan 0.000 0.451 92 S N 8.356 124.050 115.700 -0.009 0.000 2.558 92 S HA 0.075 4.545 4.470 -0.000 0.000 0.293 92 S C -0.531 174.058 174.600 -0.018 0.000 1.292 92 S CA -0.392 57.804 58.200 -0.007 0.000 1.063 92 S CB 0.782 63.983 63.200 0.001 0.000 0.831 92 S HN 0.681 nan 8.310 nan 0.000 0.499 93 P HA -0.243 nan 4.420 nan 0.000 0.215 93 P C 1.520 178.803 177.300 -0.029 0.000 1.163 93 P CA 1.477 64.566 63.100 -0.019 0.000 0.894 93 P CB -0.056 31.637 31.700 -0.010 0.000 0.791 94 R N 0.686 121.172 120.500 -0.024 0.000 2.097 94 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 94 R C 2.656 178.925 176.300 -0.052 0.000 1.135 94 R CA 2.164 58.246 56.100 -0.030 0.000 0.934 94 R CB -1.376 28.913 30.300 -0.019 0.000 0.846 94 R HN -0.016 nan 8.270 nan 0.000 0.431 95 R N 0.009 120.477 120.500 -0.053 0.000 2.091 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 95 R C 2.372 178.590 176.300 -0.136 0.000 1.136 95 R CA 2.084 58.133 56.100 -0.085 0.000 0.959 95 R CB -0.227 30.037 30.300 -0.061 0.000 0.856 95 R HN 0.486 nan 8.270 nan 0.000 0.437 96 Q N 0.201 119.939 119.800 -0.104 0.000 1.998 96 Q HA -0.336 4.004 4.340 -0.000 0.000 0.209 96 Q C 2.232 178.137 176.000 -0.160 0.000 1.002 96 Q CA 2.439 58.169 55.803 -0.121 0.000 0.858 96 Q CB -0.281 28.420 28.738 -0.061 0.000 0.932 96 Q HN 0.488 nan 8.270 nan 0.000 0.416 97 Q N 0.237 119.972 119.800 -0.109 0.000 2.029 97 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 97 Q C 2.164 178.082 176.000 -0.136 0.000 0.999 97 Q CA 2.227 57.970 55.803 -0.100 0.000 0.857 97 Q CB -0.142 28.561 28.738 -0.059 0.000 0.926 97 Q HN 0.257 nan 8.270 nan 0.000 0.415 98 S N 0.969 116.586 115.700 -0.139 0.000 2.369 98 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 98 S C 1.970 176.397 174.600 -0.288 0.000 1.043 98 S CA 1.749 59.852 58.200 -0.162 0.000 1.074 98 S CB -0.566 62.550 63.200 -0.140 0.000 0.962 98 S HN 0.378 nan 8.310 nan 0.000 0.433 99 L N 1.057 122.005 121.223 -0.457 0.000 1.989 99 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 99 L C 2.821 179.122 176.870 -0.948 0.000 1.071 99 L CA 1.371 55.628 54.840 -0.971 0.000 0.749 99 L CB -0.848 40.462 42.059 -1.248 0.000 0.890 99 L HN 0.363 nan 8.230 nan 0.000 0.431 100 A N 0.347 122.885 122.820 -0.469 0.000 1.849 100 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 100 A C 2.225 179.807 177.584 -0.004 0.000 1.202 100 A CA 1.968 53.940 52.037 -0.108 0.000 0.629 100 A CB -0.997 17.960 19.000 -0.073 0.000 0.834 100 A HN 0.374 nan 8.150 nan 0.000 0.447 101 L N -1.240 119.971 121.223 -0.019 0.000 2.012 101 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 101 L C 2.842 179.788 176.870 0.127 0.000 1.073 101 L CA 1.984 56.909 54.840 0.141 0.000 0.748 101 L CB -0.652 41.509 42.059 0.171 0.000 0.891 101 L HN 0.506 nan 8.230 nan 0.000 0.431 102 R N -0.301 120.186 120.500 -0.021 0.000 2.096 102 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 102 R C 2.276 178.666 176.300 0.149 0.000 1.139 102 R CA 2.006 58.100 56.100 -0.011 0.000 0.952 102 R CB -0.260 29.962 30.300 -0.131 0.000 0.854 102 R HN 0.335 nan 8.270 nan 0.000 0.436 103 W N 1.016 122.343 121.300 0.044 0.000 2.358 103 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 103 W C 2.089 178.646 176.519 0.062 0.000 1.208 103 W CA 0.627 57.995 57.345 0.040 0.000 1.274 103 W CB -1.009 28.466 29.460 0.024 0.000 1.138 103 W HN 0.158 nan 8.180 nan 0.000 0.515 104 L N -0.393 121.024 121.223 0.324 0.000 1.971 104 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 104 L C 2.342 179.368 176.870 0.260 0.000 1.072 104 L CA 1.533 56.539 54.840 0.277 0.000 0.758 104 L CB -1.625 40.631 42.059 0.328 0.000 0.889 104 L HN -0.242 nan 8.230 nan 0.000 0.433 105 V N -0.518 119.541 119.914 0.243 0.000 2.324 105 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 105 V C 2.508 178.664 176.094 0.103 0.000 1.060 105 V CA 1.891 64.261 62.300 0.117 0.000 1.042 105 V CB -0.680 31.131 31.823 -0.020 0.000 0.650 105 V HN 0.498 nan 8.190 nan 0.000 0.450 106 Q N -0.469 119.408 119.800 0.128 0.000 2.061 106 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 106 Q C 2.439 178.494 176.000 0.091 0.000 0.984 106 Q CA 1.947 57.817 55.803 0.112 0.000 0.846 106 Q CB -0.401 28.433 28.738 0.161 0.000 0.902 106 Q HN 0.701 nan 8.270 nan 0.000 0.421 107 A N 0.984 123.867 122.820 0.105 0.000 1.855 107 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 107 A C 2.330 179.961 177.584 0.078 0.000 1.191 107 A CA 1.534 53.614 52.037 0.072 0.000 0.613 107 A CB -0.982 18.060 19.000 0.070 0.000 0.829 107 A HN 0.412 nan 8.150 nan 0.000 0.442 108 A N 0.074 122.958 122.820 0.108 0.000 1.958 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 108 A C 1.809 179.440 177.584 0.078 0.000 1.178 108 A CA 1.874 53.977 52.037 0.110 0.000 0.642 108 A CB -0.650 18.442 19.000 0.153 0.000 0.816 108 A HN 0.552 nan 8.150 nan 0.000 0.453 109 N N -0.598 118.140 118.700 0.064 0.000 2.461 109 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 109 N C 1.157 176.690 175.510 0.038 0.000 1.134 109 N CA 0.329 53.405 53.050 0.044 0.000 0.878 109 N CB 0.136 38.642 38.487 0.032 0.000 0.972 109 N HN 0.615 nan 8.380 nan 0.000 0.456 110 Q N -0.124 119.701 119.800 0.042 0.000 2.352 110 Q HA 0.143 4.483 4.340 -0.000 0.000 0.212 110 Q C 0.294 176.314 176.000 0.034 0.000 0.888 110 Q CA -0.047 55.775 55.803 0.032 0.000 0.934 110 Q CB 0.892 29.646 28.738 0.026 0.000 1.093 110 Q HN 0.252 nan 8.270 nan 0.000 0.523 111 R N 1.741 122.269 120.500 0.046 0.000 2.784 111 R HA -0.017 4.323 4.340 -0.000 0.000 0.266 111 R C -1.270 175.058 176.300 0.047 0.000 1.044 111 R CA -0.735 55.397 56.100 0.054 0.000 1.151 111 R CB 0.132 30.479 30.300 0.078 0.000 1.037 111 R HN 0.032 nan 8.270 nan 0.000 0.478 112 P HA -0.127 nan 4.420 nan 0.000 0.215 112 P C -0.512 176.815 177.300 0.045 0.000 1.157 112 P CA 0.979 64.104 63.100 0.042 0.000 0.856 112 P CB -0.087 31.637 31.700 0.040 0.000 0.786 113 E N 1.543 121.781 120.200 0.063 0.000 2.604 113 E HA -0.150 4.200 4.350 -0.000 0.000 0.267 113 E C 0.913 177.529 176.600 0.027 0.000 0.970 113 E CA 0.391 56.822 56.400 0.052 0.000 0.956 113 E CB 0.247 29.983 29.700 0.061 0.000 0.939 113 E HN 0.325 nan 8.360 nan 0.000 0.465 114 R N 2.264 122.775 120.500 0.019 0.000 2.236 114 R HA 0.035 4.375 4.340 -0.000 0.000 0.208 114 R C 0.483 176.786 176.300 0.005 0.000 1.036 114 R CA 0.549 56.657 56.100 0.012 0.000 1.001 114 R CB -0.190 30.117 30.300 0.012 0.000 0.896 114 R HN 0.356 nan 8.270 nan 0.000 0.464 115 R N 0.529 121.026 120.500 -0.005 0.000 2.338 115 R HA 0.392 4.732 4.340 -0.000 0.000 0.317 115 R C 0.787 177.078 176.300 -0.015 0.000 0.968 115 R CA 0.012 56.106 56.100 -0.010 0.000 0.849 115 R CB 1.588 31.879 30.300 -0.016 0.000 1.128 115 R HN -0.038 nan 8.270 nan 0.000 0.448 116 A N 3.274 126.093 122.820 -0.003 0.000 1.870 116 A HA -0.356 3.964 4.320 -0.000 0.000 0.219 116 A C 2.188 179.774 177.584 0.004 0.000 1.286 116 A CA 2.643 54.683 52.037 0.005 0.000 0.682 116 A CB -1.155 17.850 19.000 0.007 0.000 0.844 116 A HN 0.876 nan 8.150 nan 0.000 0.460 117 A N -1.306 121.514 122.820 0.001 0.000 1.971 117 A HA -0.103 4.217 4.320 -0.000 0.000 0.222 117 A C 2.258 179.807 177.584 -0.057 0.000 1.182 117 A CA 2.424 54.459 52.037 -0.003 0.000 0.649 117 A CB -1.183 17.813 19.000 -0.006 0.000 0.818 117 A HN 0.670 nan 8.150 nan 0.000 0.458 118 V N -0.249 119.601 119.914 -0.107 0.000 2.295 118 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 118 V C 2.608 178.533 176.094 -0.282 0.000 1.049 118 V CA 2.262 64.402 62.300 -0.267 0.000 1.024 118 V CB -0.859 30.832 31.823 -0.221 0.000 0.648 118 V HN 0.548 nan 8.190 nan 0.000 0.447 119 R N -0.379 120.064 120.500 -0.095 0.000 2.083 119 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 119 R C 2.183 178.523 176.300 0.065 0.000 1.137 119 R CA 1.802 57.904 56.100 0.003 0.000 0.951 119 R CB -0.536 29.784 30.300 0.034 0.000 0.851 119 R HN 0.409 nan 8.270 nan 0.000 0.434 120 I N 0.679 121.303 120.570 0.089 0.000 2.315 120 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 120 I C 2.531 178.753 176.117 0.174 0.000 1.117 120 I CA 1.308 62.726 61.300 0.196 0.000 1.404 120 I CB -0.566 37.613 38.000 0.299 0.000 1.071 120 I HN 0.127 nan 8.210 nan 0.000 0.419 121 A N 0.003 122.872 122.820 0.081 0.000 1.851 121 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 121 A C 2.274 179.954 177.584 0.159 0.000 1.195 121 A CA 2.018 54.097 52.037 0.069 0.000 0.622 121 A CB -1.323 17.662 19.000 -0.025 0.000 0.831 121 A HN 0.533 nan 8.150 nan 0.000 0.444 122 H N -1.684 117.421 119.070 0.058 0.000 2.352 122 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 122 H C 2.289 177.647 175.328 0.049 0.000 1.097 122 H CA 1.294 57.369 56.048 0.045 0.000 1.311 122 H CB 0.137 29.923 29.762 0.039 0.000 1.377 122 H HN 0.591 nan 8.280 nan 0.000 0.504 123 E N 1.244 121.560 120.200 0.194 0.000 2.051 123 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 123 E C 2.206 178.868 176.600 0.103 0.000 0.991 123 E CA 0.681 57.162 56.400 0.134 0.000 0.799 123 E CB -0.294 29.493 29.700 0.144 0.000 0.748 123 E HN 0.363 nan 8.360 nan 0.000 0.449 124 L N -0.325 120.968 121.223 0.116 0.000 2.013 124 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 124 L C 2.615 179.513 176.870 0.047 0.000 1.073 124 L CA 1.690 56.569 54.840 0.066 0.000 0.753 124 L CB -0.336 41.782 42.059 0.099 0.000 0.890 124 L HN 0.307 nan 8.230 nan 0.000 0.432 125 M N -0.905 118.740 119.600 0.075 0.000 2.067 125 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 125 M C 1.859 178.177 176.300 0.029 0.000 1.069 125 M CA 1.745 57.077 55.300 0.054 0.000 1.117 125 M CB -0.560 32.084 32.600 0.073 0.000 1.334 125 M HN 0.134 nan 8.290 nan 0.000 0.407 126 D N 0.687 121.107 120.400 0.033 0.000 2.149 126 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 126 D C 1.937 178.242 176.300 0.008 0.000 0.990 126 D CA 1.631 55.639 54.000 0.014 0.000 0.839 126 D CB -0.264 40.547 40.800 0.018 0.000 0.948 126 D HN 0.363 nan 8.370 nan 0.000 0.460 127 A N 1.022 123.849 122.820 0.012 0.000 1.845 127 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 127 A C 2.298 179.872 177.584 -0.018 0.000 1.195 127 A CA 2.360 54.395 52.037 -0.004 0.000 0.616 127 A CB -1.078 17.912 19.000 -0.015 0.000 0.832 127 A HN 0.230 nan 8.150 nan 0.000 0.443 128 A N -0.709 122.097 122.820 -0.023 0.000 2.131 128 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 128 A C 1.895 179.472 177.584 -0.012 0.000 1.158 128 A CA 1.864 53.887 52.037 -0.024 0.000 0.665 128 A CB -0.478 18.512 19.000 -0.017 0.000 0.795 128 A HN 0.749 nan 8.150 nan 0.000 0.460 129 E N -1.810 118.385 120.200 -0.008 0.000 2.415 129 E HA 0.273 4.623 4.350 -0.000 0.000 0.197 129 E C 1.109 177.704 176.600 -0.009 0.000 1.007 129 E CA 0.686 57.082 56.400 -0.007 0.000 0.890 129 E CB -0.014 29.683 29.700 -0.006 0.000 0.891 129 E HN 0.656 nan 8.360 nan 0.000 0.496 130 G N 1.401 110.194 108.800 -0.010 0.000 2.179 130 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 130 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 130 G C 0.039 174.932 174.900 -0.013 0.000 0.990 130 G CA 0.344 45.437 45.100 -0.012 0.000 0.646 130 G HN 0.419 nan 8.290 nan 0.000 0.517 131 K N -0.557 119.837 120.400 -0.011 0.000 2.331 131 K HA 0.862 5.182 4.320 -0.000 0.000 0.238 131 K C 0.435 177.030 176.600 -0.008 0.000 1.058 131 K CA -0.689 55.590 56.287 -0.013 0.000 0.871 131 K CB 1.996 34.487 32.500 -0.015 0.000 1.292 131 K HN 1.754 nan 8.250 nan 0.000 0.470 132 G N -1.145 107.650 108.800 -0.010 0.000 2.712 132 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 132 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 132 G C 0.577 175.469 174.900 -0.013 0.000 1.181 132 G CA -0.402 44.697 45.100 -0.002 0.000 0.762 132 G HN 0.903 nan 8.290 nan 0.000 0.641 133 G N 0.553 109.346 108.800 -0.012 0.000 2.503 133 G HA2 0.112 4.072 3.960 -0.000 0.000 0.221 133 G HA3 0.112 4.072 3.960 -0.000 0.000 0.221 133 G C 2.103 176.967 174.900 -0.061 0.000 1.131 133 G CA 2.998 48.077 45.100 -0.036 0.000 0.756 133 G HN 2.111 nan 8.290 nan 0.000 0.572 134 A N 0.158 122.969 122.820 -0.015 0.000 1.845 134 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 134 A C 2.593 180.147 177.584 -0.049 0.000 1.195 134 A CA 2.006 54.045 52.037 0.003 0.000 0.616 134 A CB -0.860 18.193 19.000 0.089 0.000 0.832 134 A HN 0.343 nan 8.150 nan 0.000 0.443 135 V N 0.535 120.435 119.914 -0.023 0.000 2.568 135 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 135 V C 2.473 178.517 176.094 -0.084 0.000 1.072 135 V CA 2.386 64.667 62.300 -0.032 0.000 1.084 135 V CB -0.767 31.045 31.823 -0.018 0.000 0.676 135 V HN 0.658 nan 8.190 nan 0.000 0.469 136 K N 0.532 120.869 120.400 -0.106 0.000 1.965 136 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 136 K C 2.290 178.761 176.600 -0.214 0.000 1.046 136 K CA 1.744 57.954 56.287 -0.128 0.000 0.944 136 K CB -0.212 32.223 32.500 -0.109 0.000 0.726 136 K HN 0.331 nan 8.250 nan 0.000 0.441 137 K N 0.962 121.166 120.400 -0.327 0.000 2.077 137 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 137 K C 2.245 178.464 176.600 -0.634 0.000 1.051 137 K CA 1.911 57.866 56.287 -0.554 0.000 0.929 137 K CB -0.234 31.720 32.500 -0.909 0.000 0.715 137 K HN 0.132 nan 8.250 nan 0.000 0.451 138 K N 1.758 121.808 120.400 -0.583 0.000 2.034 138 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 138 K C 1.724 178.243 176.600 -0.136 0.000 1.051 138 K CA 2.039 58.157 56.287 -0.282 0.000 0.931 138 K CB -0.165 32.338 32.500 0.006 0.000 0.715 138 K HN 0.292 nan 8.250 nan 0.000 0.446 139 E N 0.306 120.435 120.200 -0.118 0.000 2.077 139 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 139 E C 1.875 178.424 176.600 -0.085 0.000 0.989 139 E CA 1.538 57.893 56.400 -0.075 0.000 0.800 139 E CB -0.172 29.489 29.700 -0.065 0.000 0.746 139 E HN 0.404 nan 8.360 nan 0.000 0.452 140 D N 0.248 120.573 120.400 -0.126 0.000 2.158 140 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 140 D C 1.916 178.165 176.300 -0.084 0.000 0.995 140 D CA 0.773 54.708 54.000 -0.108 0.000 0.846 140 D CB -0.051 40.667 40.800 -0.136 0.000 0.941 140 D HN -0.010 nan 8.370 nan 0.000 0.456 141 V N 0.511 120.366 119.914 -0.098 0.000 2.244 141 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 141 V C 2.189 178.284 176.094 0.002 0.000 1.042 141 V CA 1.608 63.895 62.300 -0.023 0.000 1.006 141 V CB -0.501 31.351 31.823 0.047 0.000 0.641 141 V HN 0.176 nan 8.190 nan 0.000 0.446 142 E N -0.143 120.059 120.200 0.004 0.000 2.130 142 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 142 E C 2.363 178.954 176.600 -0.014 0.000 0.998 142 E CA 1.615 58.017 56.400 0.004 0.000 0.806 142 E CB -0.212 29.491 29.700 0.005 0.000 0.738 142 E HN 0.464 nan 8.360 nan 0.000 0.459 143 R N 0.726 121.210 120.500 -0.026 0.000 2.082 143 R HA -0.148 4.192 4.340 -0.000 0.000 0.228 143 R C 2.360 178.642 176.300 -0.030 0.000 1.140 143 R CA 1.619 57.700 56.100 -0.032 0.000 0.920 143 R CB -0.305 29.971 30.300 -0.038 0.000 0.828 143 R HN 0.146 nan 8.270 nan 0.000 0.430 144 M N 0.459 120.044 119.600 -0.025 0.000 2.143 144 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 144 M C 2.341 178.631 176.300 -0.017 0.000 1.071 144 M CA 2.008 57.298 55.300 -0.017 0.000 1.088 144 M CB -0.384 32.214 32.600 -0.002 0.000 1.360 144 M HN 0.494 nan 8.290 nan 0.000 0.404 145 A N -0.217 122.597 122.820 -0.011 0.000 1.825 145 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 145 A C 1.980 179.542 177.584 -0.037 0.000 1.206 145 A CA 1.710 53.739 52.037 -0.014 0.000 0.609 145 A CB -0.925 18.073 19.000 -0.004 0.000 0.851 145 A HN 0.466 nan 8.150 nan 0.000 0.445 146 E N 0.715 120.893 120.200 -0.038 0.000 2.160 146 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 146 E C 1.796 178.354 176.600 -0.070 0.000 0.991 146 E CA 1.269 57.639 56.400 -0.050 0.000 0.810 146 E CB -0.355 29.321 29.700 -0.040 0.000 0.742 146 E HN 0.445 nan 8.360 nan 0.000 0.466 147 A N 0.410 123.190 122.820 -0.067 0.000 2.252 147 A HA -0.011 4.309 4.320 -0.000 0.000 0.207 147 A C 1.291 178.797 177.584 -0.130 0.000 1.194 147 A CA 0.356 52.342 52.037 -0.086 0.000 0.809 147 A CB -0.115 18.846 19.000 -0.065 0.000 0.814 147 A HN 0.111 nan 8.150 nan 0.000 0.482 148 N N -0.866 117.748 118.700 -0.143 0.000 2.299 148 N HA 0.075 4.815 4.740 -0.000 0.000 0.246 148 N C 1.064 176.410 175.510 -0.273 0.000 1.254 148 N CA -0.110 52.796 53.050 -0.241 0.000 0.879 148 N CB 0.215 38.630 38.487 -0.120 0.000 1.214 148 N HN 0.539 nan 8.380 nan 0.000 0.510 149 R N 0.947 121.331 120.500 -0.193 0.000 2.261 149 R HA -0.068 4.272 4.340 -0.000 0.000 0.236 149 R C 1.607 177.797 176.300 -0.184 0.000 1.141 149 R CA 1.327 57.338 56.100 -0.149 0.000 1.001 149 R CB 0.089 30.323 30.300 -0.110 0.000 0.866 149 R HN 0.123 nan 8.270 nan 0.000 0.468 150 A N -0.512 122.107 122.820 -0.335 0.000 2.178 150 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 150 A C 1.079 178.563 177.584 -0.167 0.000 1.157 150 A CA 0.885 52.718 52.037 -0.340 0.000 0.689 150 A CB -0.318 18.376 19.000 -0.511 0.000 0.787 150 A HN 0.579 nan 8.150 nan 0.000 0.465 151 Y N -2.210 117.989 120.300 -0.167 0.000 2.481 151 Y HA 0.306 4.856 4.550 -0.000 0.000 0.247 151 Y C 2.407 178.095 175.900 -0.354 0.000 1.151 151 Y CA -0.164 57.685 58.100 -0.418 0.000 1.238 151 Y CB 0.163 38.365 38.460 -0.430 0.000 1.179 151 Y HN 0.292 nan 8.280 nan 0.000 0.524 152 A N 1.142 123.974 122.820 0.021 0.000 2.009 152 A HA -0.308 4.012 4.320 -0.000 0.000 0.222 152 A C 1.765 179.382 177.584 0.055 0.000 1.175 152 A CA 2.312 54.356 52.037 0.011 0.000 0.651 152 A CB -1.082 17.921 19.000 0.005 0.000 0.815 152 A HN 0.682 nan 8.150 nan 0.000 0.459 153 H N -2.572 116.462 119.070 -0.061 0.000 2.568 153 H HA -0.011 4.545 4.556 -0.000 0.000 0.275 153 H C 0.834 176.331 175.328 0.282 0.000 1.028 153 H CA 0.801 56.887 56.048 0.063 0.000 1.173 153 H CB -0.951 28.851 29.762 0.068 0.000 1.335 153 H HN 0.776 nan 8.280 nan 0.000 0.614 154 Y N 0.369 120.578 120.300 -0.151 0.000 2.458 154 Y HA 0.121 4.671 4.550 -0.000 0.000 0.256 154 Y C 2.099 178.012 175.900 0.021 0.000 1.159 154 Y CA -0.559 57.497 58.100 -0.073 0.000 1.261 154 Y CB 0.371 38.794 38.460 -0.062 0.000 1.119 154 Y HN 0.123 nan 8.280 nan 0.000 0.524 155 R N 1.018 121.564 120.500 0.077 0.000 2.293 155 R HA -0.291 4.049 4.340 -0.000 0.000 0.245 155 R C 0.065 176.234 176.300 -0.218 0.000 1.105 155 R CA 2.935 58.957 56.100 -0.130 0.000 0.916 155 R CB -0.622 29.653 30.300 -0.041 0.000 0.963 155 R HN 0.489 nan 8.270 nan 0.000 0.429 156 W N 0.000 121.341 121.300 0.068 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.042 0.000 1.226 156 W CB 0.000 29.477 29.460 0.029 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535