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 1zye_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 2 P CB 0.000 31.568 31.700 -0.219 0.000 0.726 3 A N 0.251 123.084 122.820 0.021 0.000 2.532 3 A HA 0.749 5.063 4.320 -0.011 0.000 0.290 3 A C -0.735 176.875 177.584 0.044 0.000 1.143 3 A CA -0.748 51.320 52.037 0.051 0.000 0.728 3 A CB 1.757 20.773 19.000 0.025 0.000 1.317 3 A HN 0.103 nan 8.150 nan 0.000 0.414 4 V N 2.259 122.200 119.914 0.044 0.000 2.287 4 V HA 0.441 4.554 4.120 -0.011 0.000 0.246 4 V C 0.521 176.623 176.094 0.012 0.000 1.165 4 V CA 1.092 63.414 62.300 0.037 0.000 1.088 4 V CB -1.031 30.822 31.823 0.050 0.000 1.242 4 V HN 1.296 nan 8.190 nan 0.000 0.497 5 T N 0.349 114.891 114.554 -0.020 0.000 5.279 5 T HA -0.053 4.290 4.350 -0.011 0.000 0.306 5 T C 0.064 174.701 174.700 -0.105 0.000 1.239 5 T CA -0.575 61.494 62.100 -0.052 0.000 0.589 5 T CB -0.746 68.109 68.868 -0.023 0.000 0.588 5 T HN 0.522 nan 8.240 nan 0.000 0.354 6 Q N 0.932 120.678 119.800 -0.090 0.000 2.169 6 Q HA 0.473 4.806 4.340 -0.011 0.000 0.234 6 Q C -0.458 175.439 176.000 -0.170 0.000 0.980 6 Q CA -0.856 54.884 55.803 -0.105 0.000 0.941 6 Q CB 1.003 29.727 28.738 -0.024 0.000 1.199 6 Q HN 0.483 nan 8.270 nan 0.000 0.496 7 H N -0.167 118.892 119.070 -0.019 0.000 2.610 7 H HA 0.280 4.830 4.556 -0.009 0.000 0.336 7 H C -0.303 175.000 175.328 -0.040 0.000 1.087 7 H CA -0.236 55.803 56.048 -0.015 0.000 1.405 7 H CB 1.006 30.763 29.762 -0.007 0.000 1.460 7 H HN 0.665 nan 8.280 nan 0.000 0.538 8 A N 5.398 128.265 122.820 0.079 0.000 2.477 8 A HA 0.199 4.512 4.320 -0.011 0.000 0.246 8 A C -1.975 175.598 177.584 -0.019 0.000 1.078 8 A CA -1.117 50.914 52.037 -0.009 0.000 0.770 8 A CB -0.395 18.696 19.000 0.152 0.000 1.011 8 A HN 0.455 nan 8.150 nan 0.000 0.494 9 P HA -0.013 nan 4.420 nan 0.000 0.266 9 P C -0.313 177.074 177.300 0.146 0.000 1.193 9 P CA 0.281 63.291 63.100 -0.150 0.000 0.770 9 P CB 0.146 31.583 31.700 -0.439 0.000 0.836 10 Y N 3.969 124.298 120.300 0.048 0.000 2.550 10 Y HA 0.281 4.827 4.550 -0.007 0.000 0.343 10 Y C 0.005 176.043 175.900 0.229 0.000 1.245 10 Y CA 0.243 58.380 58.100 0.062 0.000 1.462 10 Y CB -0.042 38.415 38.460 -0.004 0.000 1.340 10 Y HN 0.312 nan 8.280 nan 0.000 0.604 11 F N 3.306 122.855 119.950 -0.668 0.000 2.608 11 F HA 0.698 5.220 4.527 -0.009 0.000 0.309 11 F C -1.494 173.894 175.800 -0.686 0.000 1.103 11 F CA -1.360 56.370 58.000 -0.449 0.000 0.954 11 F CB 1.499 40.415 39.000 -0.140 0.000 1.267 11 F HN 0.387 nan 8.300 nan 0.000 0.444 12 K N 1.646 121.931 120.400 -0.192 0.000 2.480 12 K HA 0.877 5.190 4.320 -0.011 0.000 0.258 12 K C -0.839 175.788 176.600 0.045 0.000 0.990 12 K CA -0.967 55.251 56.287 -0.115 0.000 0.857 12 K CB 2.534 35.015 32.500 -0.032 0.000 1.384 12 K HN 1.354 nan 8.250 nan 0.000 0.446 13 G N 0.371 109.187 108.800 0.027 0.000 2.339 13 G HA2 0.059 4.013 3.960 -0.011 0.000 0.302 13 G HA3 0.059 4.013 3.960 -0.011 0.000 0.302 13 G C -1.454 173.414 174.900 -0.053 0.000 1.425 13 G CA -0.921 44.173 45.100 -0.008 0.000 0.899 13 G HN 0.384 nan 8.290 nan 0.000 0.619 14 T N 0.945 115.406 114.554 -0.154 0.000 2.814 14 T HA 0.623 4.966 4.350 -0.011 0.000 0.297 14 T C 0.680 175.284 174.700 -0.160 0.000 0.956 14 T CA 0.864 62.804 62.100 -0.267 0.000 1.123 14 T CB 1.196 69.631 68.868 -0.721 0.000 0.902 14 T HN 1.400 nan 8.240 nan 0.000 0.528 15 A N 2.860 125.649 122.820 -0.051 0.000 2.322 15 A HA 0.741 5.054 4.320 -0.011 0.000 0.327 15 A C -0.318 177.345 177.584 0.132 0.000 1.134 15 A CA -0.757 51.310 52.037 0.050 0.000 0.831 15 A CB 1.183 20.223 19.000 0.066 0.000 1.288 15 A HN 0.633 nan 8.150 nan 0.000 0.472 16 V N 2.400 122.429 119.914 0.192 0.000 2.304 16 V HA 0.142 4.256 4.120 -0.011 0.000 0.262 16 V C 0.903 177.071 176.094 0.124 0.000 1.061 16 V CA 0.014 62.452 62.300 0.231 0.000 0.872 16 V CB 0.424 32.409 31.823 0.271 0.000 1.077 16 V HN 0.734 nan 8.190 nan 0.000 0.480 17 V N 3.549 123.527 119.914 0.106 0.000 2.300 17 V HA -0.055 4.058 4.120 -0.011 0.000 0.241 17 V C 1.790 177.923 176.094 0.065 0.000 1.034 17 V CA 2.002 64.349 62.300 0.078 0.000 1.021 17 V CB 0.716 32.581 31.823 0.069 0.000 0.662 17 V HN 0.822 nan 8.190 nan 0.000 0.458 18 S N -0.650 115.080 115.700 0.049 0.000 2.910 18 S HA 0.285 4.748 4.470 -0.011 0.000 0.167 18 S C 1.423 176.047 174.600 0.039 0.000 0.681 18 S CA 0.481 58.709 58.200 0.046 0.000 0.828 18 S CB 0.199 63.417 63.200 0.030 0.000 0.739 18 S HN 0.509 nan 8.310 nan 0.000 0.611 19 G N 1.314 110.119 108.800 0.007 0.000 3.393 19 G HA2 0.373 4.326 3.960 -0.011 0.000 0.255 19 G HA3 0.373 4.326 3.960 -0.011 0.000 0.255 19 G C -0.294 174.548 174.900 -0.097 0.000 1.097 19 G CA -0.169 44.920 45.100 -0.018 0.000 0.780 19 G HN 0.399 nan 8.290 nan 0.000 0.540 20 E N -0.067 120.085 120.200 -0.080 0.000 2.277 20 E HA 0.509 4.852 4.350 -0.011 0.000 0.266 20 E C -1.134 175.438 176.600 -0.046 0.000 0.901 20 E CA -0.974 55.335 56.400 -0.153 0.000 0.782 20 E CB 1.828 31.489 29.700 -0.065 0.000 1.228 20 E HN -0.001 nan 8.360 nan 0.000 0.424 21 F N 1.680 121.622 119.950 -0.012 0.000 2.399 21 F HA 0.407 4.927 4.527 -0.012 0.000 0.342 21 F C 0.417 176.178 175.800 -0.064 0.000 1.106 21 F CA -0.502 57.460 58.000 -0.062 0.000 1.196 21 F CB 0.572 39.500 39.000 -0.119 0.000 1.163 21 F HN 0.244 nan 8.300 nan 0.000 0.547 22 K N 1.430 121.902 120.400 0.121 0.000 2.543 22 K HA 0.236 4.549 4.320 -0.011 0.000 0.255 22 K C -1.104 175.496 176.600 0.001 0.000 0.934 22 K CA -0.657 55.659 56.287 0.047 0.000 0.810 22 K CB 1.528 34.054 32.500 0.044 0.000 1.315 22 K HN 0.439 nan 8.250 nan 0.000 0.433 23 E N 3.863 124.054 120.200 -0.015 0.000 2.344 23 E HA 0.191 4.534 4.350 -0.011 0.000 0.270 23 E C -0.241 176.352 176.600 -0.012 0.000 1.021 23 E CA -0.002 56.383 56.400 -0.026 0.000 0.887 23 E CB 0.559 30.244 29.700 -0.024 0.000 0.997 23 E HN 0.543 nan 8.360 nan 0.000 0.429 24 I N -0.672 119.903 120.570 0.009 0.000 2.828 24 I HA 0.626 4.789 4.170 -0.011 0.000 0.302 24 I C -0.344 175.765 176.117 -0.013 0.000 1.101 24 I CA -0.731 60.585 61.300 0.026 0.000 1.031 24 I CB 2.379 40.469 38.000 0.150 0.000 1.231 24 I HN 0.374 nan 8.210 nan 0.000 0.427 25 S N 3.867 119.484 115.700 -0.137 0.000 2.671 25 S HA 0.444 4.907 4.470 -0.011 0.000 0.277 25 S C 0.232 174.441 174.600 -0.652 0.000 1.165 25 S CA -0.774 57.130 58.200 -0.495 0.000 0.822 25 S CB 1.708 64.725 63.200 -0.305 0.000 1.150 25 S HN 0.904 nan 8.310 nan 0.000 0.479 26 L N 1.180 121.696 121.223 -1.178 0.000 2.127 26 L HA -0.020 4.313 4.340 -0.011 0.000 0.211 26 L C 1.627 178.462 176.870 -0.059 0.000 1.089 26 L CA 2.163 56.611 54.840 -0.655 0.000 0.757 26 L CB -1.087 40.678 42.059 -0.490 0.000 0.899 26 L HN 0.780 nan 8.230 nan 0.000 0.434 27 D N -0.123 120.246 120.400 -0.051 0.000 2.149 27 D HA -0.184 4.449 4.640 -0.011 0.000 0.198 27 D C 1.492 177.750 176.300 -0.070 0.000 0.990 27 D CA 1.423 55.424 54.000 0.002 0.000 0.839 27 D CB -0.298 40.521 40.800 0.032 0.000 0.948 27 D HN 0.440 nan 8.370 nan 0.000 0.460 28 D N -0.409 119.871 120.400 -0.200 0.000 2.384 28 D HA -0.123 4.510 4.640 -0.011 0.000 0.222 28 D C 0.749 176.687 176.300 -0.602 0.000 0.976 28 D CA 0.483 54.229 54.000 -0.423 0.000 0.915 28 D CB -0.318 40.110 40.800 -0.619 0.000 0.896 28 D HN 0.331 nan 8.370 nan 0.000 0.523 29 F N -0.077 119.863 119.950 -0.016 0.000 2.735 29 F HA 0.229 4.749 4.527 -0.011 0.000 0.304 29 F C 0.827 176.632 175.800 0.008 0.000 1.119 29 F CA -0.911 57.098 58.000 0.014 0.000 1.280 29 F CB 0.206 39.230 39.000 0.039 0.000 0.994 29 F HN -0.368 nan 8.300 nan 0.000 0.520 30 K N 0.700 121.157 120.400 0.096 0.000 2.412 30 K HA 0.411 4.724 4.320 -0.011 0.000 0.281 30 K C 1.276 177.908 176.600 0.052 0.000 1.027 30 K CA 1.011 57.336 56.287 0.062 0.000 0.989 30 K CB 0.385 32.901 32.500 0.027 0.000 0.935 30 K HN 0.367 nan 8.250 nan 0.000 0.475 31 G N 2.990 111.815 108.800 0.041 0.000 2.187 31 G HA2 -0.310 3.643 3.960 -0.011 0.000 0.261 31 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.261 31 G C -0.493 174.451 174.900 0.073 0.000 1.000 31 G CA 0.905 46.030 45.100 0.041 0.000 0.718 31 G HN 0.556 nan 8.290 nan 0.000 0.519 32 K N -1.260 119.197 120.400 0.096 0.000 2.443 32 K HA 0.553 4.866 4.320 -0.011 0.000 0.251 32 K C -0.940 175.743 176.600 0.138 0.000 0.972 32 K CA -1.103 55.287 56.287 0.172 0.000 0.833 32 K CB 1.565 34.203 32.500 0.230 0.000 1.317 32 K HN 0.028 nan 8.250 nan 0.000 0.441 33 Y N 1.210 121.593 120.300 0.139 0.000 2.319 33 Y HA 0.238 4.782 4.550 -0.010 0.000 0.328 33 Y C 0.116 176.077 175.900 0.102 0.000 1.133 33 Y CA -0.220 57.954 58.100 0.123 0.000 1.265 33 Y CB 0.713 39.254 38.460 0.135 0.000 1.218 33 Y HN 0.207 nan 8.280 nan 0.000 0.508 34 L N 4.414 125.732 121.223 0.160 0.000 2.349 34 L HA 0.531 4.864 4.340 -0.011 0.000 0.278 34 L C -1.417 175.460 176.870 0.012 0.000 0.996 34 L CA -0.940 53.892 54.840 -0.015 0.000 0.825 34 L CB 1.236 43.185 42.059 -0.183 0.000 1.243 34 L HN 0.354 nan 8.230 nan 0.000 0.412 35 V N 6.111 125.995 119.914 -0.050 0.000 2.304 35 V HA 0.231 4.344 4.120 -0.011 0.000 0.269 35 V C -0.080 175.935 176.094 -0.133 0.000 1.036 35 V CA -0.394 61.885 62.300 -0.035 0.000 0.840 35 V CB 1.348 33.121 31.823 -0.082 0.000 1.036 35 V HN 0.472 nan 8.190 nan 0.000 0.466 36 L N 7.977 129.139 121.223 -0.101 0.000 2.272 36 L HA 0.740 5.074 4.340 -0.011 0.000 0.289 36 L C -0.672 176.136 176.870 -0.102 0.000 1.032 36 L CA -0.053 54.613 54.840 -0.289 0.000 0.810 36 L CB 0.915 42.724 42.059 -0.417 0.000 1.205 36 L HN 0.566 nan 8.230 nan 0.000 0.422 37 F N 3.411 123.085 119.950 -0.459 0.000 2.578 37 F HA 0.753 5.273 4.527 -0.011 0.000 0.311 37 F C -1.699 173.879 175.800 -0.369 0.000 1.094 37 F CA -1.175 56.653 58.000 -0.288 0.000 0.923 37 F CB 1.033 39.849 39.000 -0.307 0.000 1.230 37 F HN 0.232 nan 8.300 nan 0.000 0.450 38 F N 3.192 123.160 119.950 0.030 0.000 2.458 38 F HA 0.646 5.166 4.527 -0.012 0.000 0.330 38 F C -0.488 175.406 175.800 0.158 0.000 1.082 38 F CA -0.959 57.005 58.000 -0.060 0.000 0.995 38 F CB 1.638 40.608 39.000 -0.050 0.000 1.170 38 F HN 0.633 nan 8.300 nan 0.000 0.478 39 Y N 0.562 120.933 120.300 0.118 0.000 2.581 39 Y HA 0.653 5.197 4.550 -0.011 0.000 0.345 39 Y C -2.754 173.201 175.900 0.093 0.000 1.036 39 Y CA -3.040 55.139 58.100 0.131 0.000 1.042 39 Y CB 0.637 39.178 38.460 0.135 0.000 1.289 39 Y HN 0.225 nan 8.280 nan 0.000 0.471 40 P HA -0.035 nan 4.420 nan 0.000 0.202 40 P C -0.702 176.559 177.300 -0.065 0.000 1.171 40 P CA 1.503 64.623 63.100 0.033 0.000 0.925 40 P CB 0.354 32.100 31.700 0.077 0.000 0.760 41 L N -2.209 119.027 121.223 0.022 0.000 2.424 41 L HA 0.369 4.702 4.340 -0.011 0.000 0.258 41 L C -0.610 176.207 176.870 -0.089 0.000 0.995 41 L CA -1.130 53.672 54.840 -0.062 0.000 0.821 41 L CB 2.011 44.012 42.059 -0.097 0.000 1.383 41 L HN -0.163 nan 8.230 nan 0.000 0.410 42 D N 1.076 121.321 120.400 -0.258 0.000 2.362 42 D HA 0.284 4.917 4.640 -0.011 0.000 0.242 42 D C 0.192 175.808 176.300 -1.140 0.000 1.132 42 D CA 0.331 53.723 54.000 -1.014 0.000 0.907 42 D CB 0.609 40.913 40.800 -0.826 0.000 1.195 42 D HN 0.426 nan 8.370 nan 0.000 0.429 43 F N -1.818 117.036 119.950 -1.825 0.000 2.988 43 F HA -0.244 4.277 4.527 -0.011 0.000 0.287 43 F C 0.894 176.350 175.800 -0.573 0.000 0.781 43 F CA 0.611 58.062 58.000 -0.915 0.000 1.221 43 F CB -2.689 35.984 39.000 -0.545 0.000 1.392 43 F HN 0.217 nan 8.300 nan 0.000 0.425 44 T N -2.690 111.611 114.554 -0.421 0.000 2.875 44 T HA 0.571 4.914 4.350 -0.011 0.000 0.284 44 T C 1.000 175.598 174.700 -0.170 0.000 0.995 44 T CA -0.582 61.234 62.100 -0.474 0.000 1.060 44 T CB 1.064 69.771 68.868 -0.268 0.000 0.967 44 T HN -0.016 nan 8.240 nan 0.000 0.476 45 F N 1.208 121.239 119.950 0.135 0.000 2.269 45 F HA 0.030 4.550 4.527 -0.011 0.000 0.301 45 F C 2.308 178.193 175.800 0.142 0.000 1.082 45 F CA 0.084 58.172 58.000 0.146 0.000 1.360 45 F CB -1.352 37.710 39.000 0.104 0.000 1.041 45 F HN 0.397 nan 8.300 nan 0.000 0.512 46 V N -2.009 118.035 119.914 0.216 0.000 2.488 46 V HA -0.206 3.907 4.120 -0.011 0.000 0.246 46 V C 2.351 178.542 176.094 0.161 0.000 1.046 46 V CA 1.277 63.679 62.300 0.169 0.000 1.053 46 V CB -0.982 30.918 31.823 0.128 0.000 0.679 46 V HN 0.491 nan 8.190 nan 0.000 0.458 47 C N 0.678 120.095 119.300 0.195 0.000 2.475 47 C HA 0.046 4.499 4.460 -0.011 0.000 0.279 47 C C 0.820 175.893 174.990 0.138 0.000 1.322 47 C CA 1.158 60.298 59.018 0.203 0.000 1.734 47 C CB -1.303 26.615 27.740 0.297 0.000 2.005 47 C HN 0.513 nan 8.230 nan 0.000 0.495 48 P HA -0.104 nan 4.420 nan 0.000 0.219 48 P C 1.504 178.745 177.300 -0.098 0.000 1.150 48 P CA 2.255 65.306 63.100 -0.082 0.000 0.814 48 P CB -0.450 31.224 31.700 -0.043 0.000 0.787 49 T N -1.847 112.700 114.554 -0.011 0.000 2.821 49 T HA -0.159 4.184 4.350 -0.011 0.000 0.267 49 T C 1.950 176.635 174.700 -0.024 0.000 1.046 49 T CA 1.190 63.279 62.100 -0.019 0.000 1.139 49 T CB -0.731 68.143 68.868 0.010 0.000 0.871 49 T HN 0.140 nan 8.240 nan 0.000 0.454 50 E N 0.335 120.537 120.200 0.004 0.000 2.072 50 E HA -0.047 4.297 4.350 -0.011 0.000 0.190 50 E C 2.227 178.880 176.600 0.088 0.000 0.982 50 E CA 1.013 57.429 56.400 0.026 0.000 0.803 50 E CB -0.211 29.526 29.700 0.062 0.000 0.755 50 E HN 0.681 nan 8.360 nan 0.000 0.453 51 I N 0.855 121.450 120.570 0.042 0.000 2.179 51 I HA -0.280 3.883 4.170 -0.011 0.000 0.242 51 I C 2.460 178.587 176.117 0.017 0.000 1.088 51 I CA 0.910 62.245 61.300 0.059 0.000 1.357 51 I CB -0.239 37.627 38.000 -0.224 0.000 1.051 51 I HN 0.158 nan 8.210 nan 0.000 0.409 52 I N 0.951 121.467 120.570 -0.091 0.000 2.163 52 I HA -0.332 3.831 4.170 -0.011 0.000 0.243 52 I C 2.840 178.929 176.117 -0.047 0.000 1.085 52 I CA 1.451 62.689 61.300 -0.104 0.000 1.347 52 I CB -0.461 37.464 38.000 -0.126 0.000 1.044 52 I HN 0.210 nan 8.210 nan 0.000 0.408 53 A N 0.571 123.363 122.820 -0.047 0.000 1.927 53 A HA -0.267 4.046 4.320 -0.011 0.000 0.220 53 A C 2.119 179.637 177.584 -0.110 0.000 1.185 53 A CA 1.880 53.860 52.037 -0.095 0.000 0.639 53 A CB -1.095 17.812 19.000 -0.155 0.000 0.820 53 A HN 0.372 nan 8.150 nan 0.000 0.451 54 F N -0.296 119.598 119.950 -0.092 0.000 2.146 54 F HA -0.099 4.421 4.527 -0.011 0.000 0.298 54 F C 2.968 178.751 175.800 -0.029 0.000 1.096 54 F CA 1.509 59.458 58.000 -0.085 0.000 1.275 54 F CB -0.457 38.448 39.000 -0.158 0.000 1.008 54 F HN 0.248 nan 8.300 nan 0.000 0.480 55 S N -0.094 115.686 115.700 0.133 0.000 2.359 55 S HA -0.207 4.256 4.470 -0.011 0.000 0.224 55 S C 1.818 176.437 174.600 0.032 0.000 1.035 55 S CA 1.880 60.097 58.200 0.027 0.000 1.018 55 S CB -0.438 62.701 63.200 -0.101 0.000 0.876 55 S HN 0.293 nan 8.310 nan 0.000 0.448 56 D N 1.445 121.856 120.400 0.019 0.000 2.081 56 D HA -0.070 4.563 4.640 -0.011 0.000 0.194 56 D C 1.770 178.117 176.300 0.078 0.000 0.986 56 D CA 1.080 55.097 54.000 0.030 0.000 0.837 56 D CB -0.394 40.406 40.800 -0.000 0.000 0.985 56 D HN 0.401 nan 8.370 nan 0.000 0.448 57 K N 1.255 121.707 120.400 0.088 0.000 2.585 57 K HA 0.089 4.402 4.320 -0.011 0.000 0.194 57 K C 1.780 178.570 176.600 0.317 0.000 1.037 57 K CA 0.328 56.701 56.287 0.144 0.000 0.964 57 K CB -0.117 32.451 32.500 0.113 0.000 0.787 57 K HN 0.065 nan 8.250 nan 0.000 0.488 58 A N 2.376 125.381 122.820 0.308 0.000 1.896 58 A HA -0.299 4.014 4.320 -0.011 0.000 0.220 58 A C 2.472 180.396 177.584 0.568 0.000 1.206 58 A CA 2.762 55.048 52.037 0.415 0.000 0.647 58 A CB -0.868 18.321 19.000 0.316 0.000 0.828 58 A HN 0.494 nan 8.150 nan 0.000 0.455 59 S N -0.349 115.583 115.700 0.385 0.000 2.383 59 S HA -0.253 4.211 4.470 -0.011 0.000 0.229 59 S C 1.708 176.473 174.600 0.275 0.000 1.030 59 S CA 1.552 59.946 58.200 0.323 0.000 1.002 59 S CB -0.576 62.696 63.200 0.120 0.000 0.829 59 S HN 0.663 nan 8.310 nan 0.000 0.467 60 E N 0.612 120.913 120.200 0.168 0.000 2.114 60 E HA -0.140 4.203 4.350 -0.011 0.000 0.199 60 E C 1.572 178.143 176.600 -0.050 0.000 1.008 60 E CA 1.748 58.148 56.400 -0.000 0.000 0.810 60 E CB -0.312 29.311 29.700 -0.128 0.000 0.739 60 E HN 0.680 nan 8.360 nan 0.000 0.456 61 F N -0.514 119.484 119.950 0.081 0.000 2.146 61 F HA -0.119 4.401 4.527 -0.011 0.000 0.298 61 F C 2.249 178.051 175.800 0.004 0.000 1.096 61 F CA 1.507 59.522 58.000 0.024 0.000 1.275 61 F CB -0.474 38.526 39.000 -0.000 0.000 1.008 61 F HN 0.104 nan 8.300 nan 0.000 0.480 62 H N -0.115 119.106 119.070 0.251 0.000 2.353 62 H HA -0.176 4.373 4.556 -0.011 0.000 0.298 62 H C 1.823 177.220 175.328 0.115 0.000 1.103 62 H CA 1.851 58.002 56.048 0.172 0.000 1.293 62 H CB -0.552 29.294 29.762 0.140 0.000 1.372 62 H HN 0.115 nan 8.280 nan 0.000 0.501 63 D N 0.022 120.541 120.400 0.198 0.000 2.133 63 D HA -0.131 4.503 4.640 -0.011 0.000 0.195 63 D C 1.875 178.211 176.300 0.060 0.000 0.997 63 D CA 1.631 55.691 54.000 0.100 0.000 0.840 63 D CB -0.466 40.364 40.800 0.051 0.000 0.947 63 D HN 0.426 nan 8.370 nan 0.000 0.452 64 V N -1.274 118.661 119.914 0.034 0.000 3.563 64 V HA 0.179 4.292 4.120 -0.011 0.000 0.299 64 V C 0.256 176.374 176.094 0.040 0.000 1.290 64 V CA 0.160 62.459 62.300 -0.003 0.000 1.201 64 V CB -1.189 30.588 31.823 -0.077 0.000 1.045 64 V HN 0.149 nan 8.190 nan 0.000 0.425 65 N N -0.923 117.839 118.700 0.104 0.000 2.771 65 N HA -0.204 4.529 4.740 -0.011 0.000 0.249 65 N C -0.805 174.834 175.510 0.215 0.000 1.069 65 N CA 0.948 54.092 53.050 0.157 0.000 0.688 65 N CB -1.771 36.816 38.487 0.166 0.000 0.928 65 N HN 0.836 nan 8.380 nan 0.000 0.551 66 C N 1.150 120.556 119.300 0.177 0.000 2.481 66 C HA 0.559 5.012 4.460 -0.011 0.000 0.324 66 C C -0.462 174.566 174.990 0.063 0.000 1.170 66 C CA -0.785 58.365 59.018 0.220 0.000 1.361 66 C CB 0.992 28.919 27.740 0.312 0.000 1.977 66 C HN 0.374 nan 8.230 nan 0.000 0.459 67 E N 2.792 123.041 120.200 0.081 0.000 2.319 67 E HA 0.516 4.859 4.350 -0.011 0.000 0.268 67 E C -0.809 175.722 176.600 -0.116 0.000 1.050 67 E CA -0.261 56.135 56.400 -0.007 0.000 0.878 67 E CB 1.855 31.718 29.700 0.271 0.000 1.066 67 E HN 0.530 nan 8.360 nan 0.000 0.406 68 V N 2.258 122.078 119.914 -0.157 0.000 2.409 68 V HA 0.240 4.353 4.120 -0.011 0.000 0.290 68 V C -0.487 175.501 176.094 -0.178 0.000 1.017 68 V CA -0.854 61.312 62.300 -0.223 0.000 0.841 68 V CB 1.807 33.462 31.823 -0.280 0.000 1.003 68 V HN 0.421 nan 8.190 nan 0.000 0.426 69 V N 5.016 124.760 119.914 -0.284 0.000 2.409 69 V HA 0.947 5.060 4.120 -0.011 0.000 0.291 69 V C 0.320 176.047 176.094 -0.612 0.000 1.020 69 V CA -0.156 61.935 62.300 -0.348 0.000 0.848 69 V CB 1.443 33.086 31.823 -0.301 0.000 0.990 69 V HN 1.038 nan 8.190 nan 0.000 0.430 70 A N 5.445 127.842 122.820 -0.705 0.000 2.302 70 A HA 0.864 5.177 4.320 -0.011 0.000 0.285 70 A C -0.244 176.906 177.584 -0.722 0.000 1.105 70 A CA 0.036 51.384 52.037 -1.148 0.000 0.816 70 A CB 1.541 19.983 19.000 -0.931 0.000 1.067 70 A HN 2.066 nan 8.150 nan 0.000 0.489 71 V N 0.867 120.332 119.914 -0.749 0.000 3.120 71 V HA 0.837 4.950 4.120 -0.011 0.000 0.303 71 V C -0.575 175.120 176.094 -0.665 0.000 1.238 71 V CA 0.543 62.467 62.300 -0.627 0.000 1.008 71 V CB 2.241 33.519 31.823 -0.909 0.000 1.064 71 V HN 2.166 nan 8.190 nan 0.000 0.434 72 S N 3.053 118.460 115.700 -0.487 0.000 2.587 72 S HA 0.377 4.840 4.470 -0.011 0.000 0.269 72 S C 0.260 174.716 174.600 -0.240 0.000 1.154 72 S CA 0.017 57.903 58.200 -0.522 0.000 0.824 72 S CB 1.048 63.561 63.200 -1.145 0.000 1.118 72 S HN 2.166 nan 8.310 nan 0.000 0.462 73 V N -0.965 118.839 119.914 -0.185 0.000 3.541 73 V HA 0.217 4.330 4.120 -0.011 0.000 0.272 73 V C 0.280 176.291 176.094 -0.138 0.000 1.215 73 V CA 0.606 62.834 62.300 -0.120 0.000 1.176 73 V CB -1.504 30.270 31.823 -0.082 0.000 0.854 73 V HN 0.720 nan 8.190 nan 0.000 0.496 74 D N 1.944 122.232 120.400 -0.187 0.000 2.358 74 D HA 0.277 4.910 4.640 -0.011 0.000 0.244 74 D C 0.575 176.684 176.300 -0.318 0.000 1.163 74 D CA 0.705 54.579 54.000 -0.209 0.000 0.945 74 D CB 1.673 42.374 40.800 -0.165 0.000 1.152 74 D HN 0.598 nan 8.370 nan 0.000 0.451 75 S N 0.270 115.834 115.700 -0.227 0.000 2.585 75 S HA -0.011 4.452 4.470 -0.011 0.000 0.273 75 S C 1.352 175.719 174.600 -0.388 0.000 1.339 75 S CA -0.492 57.574 58.200 -0.223 0.000 1.028 75 S CB 0.623 63.765 63.200 -0.096 0.000 0.906 75 S HN 0.568 nan 8.310 nan 0.000 0.528 76 H N 0.893 119.706 119.070 -0.429 0.000 2.546 76 H HA 0.006 4.556 4.556 -0.011 0.000 0.277 76 H C 0.929 176.023 175.328 -0.389 0.000 1.004 76 H CA 0.691 56.430 56.048 -0.515 0.000 1.231 76 H CB -0.573 28.758 29.762 -0.718 0.000 1.382 76 H HN 0.636 nan 8.280 nan 0.000 0.580 77 F N 1.939 121.587 119.950 -0.504 0.000 2.128 77 F HA -0.083 4.437 4.527 -0.011 0.000 0.295 77 F C 2.830 178.681 175.800 0.085 0.000 1.100 77 F CA 1.060 58.985 58.000 -0.124 0.000 1.260 77 F CB -0.414 38.469 39.000 -0.195 0.000 1.009 77 F HN 0.085 nan 8.300 nan 0.000 0.476 78 S N -1.002 114.826 115.700 0.213 0.000 2.370 78 S HA -0.235 4.228 4.470 -0.011 0.000 0.226 78 S C 1.850 176.648 174.600 0.329 0.000 1.033 78 S CA 1.364 59.735 58.200 0.285 0.000 1.011 78 S CB -0.455 62.850 63.200 0.174 0.000 0.852 78 S HN 0.352 nan 8.310 nan 0.000 0.457 79 H N 0.732 119.890 119.070 0.146 0.000 2.290 79 H HA -0.034 4.515 4.556 -0.012 0.000 0.298 79 H C 2.083 177.545 175.328 0.224 0.000 1.087 79 H CA 1.258 57.409 56.048 0.172 0.000 1.291 79 H CB -0.936 28.908 29.762 0.136 0.000 1.369 79 H HN 0.185 nan 8.280 nan 0.000 0.492 80 L N 0.667 122.131 121.223 0.402 0.000 1.970 80 L HA -0.129 4.205 4.340 -0.011 0.000 0.212 80 L C 2.501 179.565 176.870 0.324 0.000 1.071 80 L CA 2.046 57.090 54.840 0.341 0.000 0.751 80 L CB -1.407 40.889 42.059 0.395 0.000 0.889 80 L HN 0.280 nan 8.230 nan 0.000 0.432 81 A N -1.668 121.383 122.820 0.385 0.000 1.971 81 A HA -0.316 3.997 4.320 -0.011 0.000 0.222 81 A C 2.153 180.068 177.584 0.551 0.000 1.182 81 A CA 2.178 54.483 52.037 0.446 0.000 0.649 81 A CB -1.361 17.949 19.000 0.516 0.000 0.818 81 A HN 0.725 nan 8.150 nan 0.000 0.458 82 W N -0.029 121.374 121.300 0.171 0.000 2.481 82 W HA 0.063 4.716 4.660 -0.012 0.000 0.293 82 W C 1.912 178.441 176.519 0.016 0.000 1.201 82 W CA 0.633 57.945 57.345 -0.054 0.000 1.328 82 W CB -0.606 28.535 29.460 -0.532 0.000 1.112 82 W HN 0.309 nan 8.180 nan 0.000 0.546 83 I N 1.256 121.905 120.570 0.133 0.000 2.194 83 I HA -0.405 3.758 4.170 -0.011 0.000 0.246 83 I C 1.725 177.882 176.117 0.067 0.000 1.093 83 I CA 1.603 62.915 61.300 0.019 0.000 1.355 83 I CB -0.589 37.442 38.000 0.052 0.000 1.046 83 I HN -0.081 nan 8.210 nan 0.000 0.413 84 N N 0.042 118.831 118.700 0.147 0.000 2.521 84 N HA -0.024 4.709 4.740 -0.011 0.000 0.188 84 N C 0.272 175.876 175.510 0.157 0.000 1.146 84 N CA 0.515 53.650 53.050 0.141 0.000 0.893 84 N CB -0.229 38.350 38.487 0.155 0.000 0.975 84 N HN 0.244 nan 8.380 nan 0.000 0.451 85 T N 3.157 117.833 114.554 0.203 0.000 2.780 85 T HA 0.253 4.596 4.350 -0.011 0.000 0.294 85 T C -2.443 172.323 174.700 0.110 0.000 0.949 85 T CA -1.205 61.023 62.100 0.213 0.000 1.074 85 T CB 1.636 70.739 68.868 0.392 0.000 0.910 85 T HN -0.023 nan 8.240 nan 0.000 0.501 86 P HA 0.207 nan 4.420 nan 0.000 0.268 86 P C 0.766 178.092 177.300 0.042 0.000 1.205 86 P CA -0.313 62.820 63.100 0.055 0.000 0.771 86 P CB 0.690 32.425 31.700 0.057 0.000 0.858 87 R N 2.361 122.865 120.500 0.006 0.000 2.103 87 R HA -0.224 4.109 4.340 -0.011 0.000 0.242 87 R C 2.068 178.385 176.300 0.028 0.000 1.142 87 R CA 1.613 57.706 56.100 -0.011 0.000 0.960 87 R CB -0.387 29.895 30.300 -0.031 0.000 0.858 87 R HN 0.508 nan 8.270 nan 0.000 0.439 88 K N 0.897 121.317 120.400 0.034 0.000 2.071 88 K HA -0.196 4.117 4.320 -0.011 0.000 0.217 88 K C 0.242 176.880 176.600 0.064 0.000 1.054 88 K CA 1.963 58.276 56.287 0.043 0.000 0.937 88 K CB -0.139 32.385 32.500 0.040 0.000 0.719 88 K HN 0.324 nan 8.250 nan 0.000 0.454 89 N N -0.423 118.329 118.700 0.087 0.000 2.671 89 N HA 0.111 4.844 4.740 -0.011 0.000 0.303 89 N C 0.466 176.084 175.510 0.180 0.000 1.351 89 N CA 0.638 53.758 53.050 0.116 0.000 0.991 89 N CB 1.138 39.693 38.487 0.113 0.000 1.307 89 N HN 0.443 nan 8.380 nan 0.000 0.512 90 G N -0.367 108.539 108.800 0.176 0.000 2.184 90 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.264 90 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.264 90 G C 0.568 175.652 174.900 0.308 0.000 0.975 90 G CA 0.189 45.445 45.100 0.260 0.000 0.642 90 G HN 0.663 nan 8.290 nan 0.000 0.536 91 G N -1.044 107.868 108.800 0.185 0.000 2.489 91 G HA2 0.567 4.521 3.960 -0.011 0.000 0.271 91 G HA3 0.567 4.521 3.960 -0.011 0.000 0.271 91 G C 1.172 175.804 174.900 -0.447 0.000 1.427 91 G CA -0.002 45.099 45.100 0.003 0.000 1.057 91 G HN 0.453 nan 8.290 nan 0.000 0.532 92 L N -0.291 120.545 121.223 -0.644 0.000 2.388 92 L HA 0.299 4.632 4.340 -0.011 0.000 0.209 92 L C 1.787 178.483 176.870 -0.289 0.000 1.061 92 L CA 0.791 55.266 54.840 -0.609 0.000 0.834 92 L CB -0.667 40.928 42.059 -0.774 0.000 1.029 92 L HN 0.959 nan 8.230 nan 0.000 0.473 93 G N 0.169 108.870 108.800 -0.165 0.000 2.645 93 G HA2 -0.383 3.571 3.960 -0.011 0.000 0.246 93 G HA3 -0.383 3.571 3.960 -0.011 0.000 0.246 93 G C -0.241 174.635 174.900 -0.040 0.000 1.322 93 G CA 0.288 45.355 45.100 -0.056 0.000 0.898 93 G HN 0.622 nan 8.290 nan 0.000 0.573 94 H N -0.415 118.627 119.070 -0.047 0.000 3.094 94 H HA 0.442 4.991 4.556 -0.012 0.000 0.320 94 H C 0.417 175.717 175.328 -0.047 0.000 1.000 94 H CA 1.204 57.230 56.048 -0.035 0.000 1.413 94 H CB 0.329 30.078 29.762 -0.022 0.000 1.405 94 H HN 0.745 nan 8.280 nan 0.000 0.586 95 M N 4.575 123.950 119.600 -0.375 0.000 2.383 95 M HA 0.299 4.772 4.480 -0.011 0.000 0.325 95 M C -0.164 175.948 176.300 -0.313 0.000 1.092 95 M CA -0.254 54.809 55.300 -0.395 0.000 0.961 95 M CB 1.556 34.041 32.600 -0.193 0.000 1.672 95 M HN 0.738 nan 8.290 nan 0.000 0.438 96 N N 3.978 122.524 118.700 -0.256 0.000 2.236 96 N HA 0.264 4.997 4.740 -0.011 0.000 0.196 96 N C -0.600 174.955 175.510 0.075 0.000 1.114 96 N CA 0.312 53.348 53.050 -0.023 0.000 0.859 96 N CB 0.196 38.697 38.487 0.022 0.000 0.982 96 N HN 0.672 nan 8.380 nan 0.000 0.493 97 I N -2.638 117.946 120.570 0.024 0.000 2.846 97 I HA 0.701 4.864 4.170 -0.011 0.000 0.307 97 I C -0.107 176.012 176.117 0.003 0.000 1.053 97 I CA -1.421 59.903 61.300 0.041 0.000 1.050 97 I CB 1.698 39.701 38.000 0.005 0.000 1.239 97 I HN -0.292 nan 8.210 nan 0.000 0.439 98 A N 4.140 126.970 122.820 0.016 0.000 2.462 98 A HA 0.517 4.830 4.320 -0.011 0.000 0.243 98 A C -0.567 176.966 177.584 -0.086 0.000 1.076 98 A CA -0.106 51.935 52.037 0.006 0.000 0.773 98 A CB 0.183 19.223 19.000 0.067 0.000 1.010 98 A HN 0.587 nan 8.150 nan 0.000 0.493 99 L N 2.989 124.175 121.223 -0.062 0.000 2.301 99 L HA 0.349 4.682 4.340 -0.011 0.000 0.278 99 L C -0.373 176.517 176.870 0.033 0.000 1.022 99 L CA -0.188 54.571 54.840 -0.134 0.000 0.854 99 L CB 1.034 42.942 42.059 -0.252 0.000 1.226 99 L HN 0.700 nan 8.230 nan 0.000 0.429 100 L N 2.734 123.932 121.223 -0.041 0.000 2.305 100 L HA 0.462 4.795 4.340 -0.011 0.000 0.281 100 L C 0.464 177.386 176.870 0.087 0.000 1.085 100 L CA 0.485 55.320 54.840 -0.007 0.000 0.813 100 L CB 1.463 43.415 42.059 -0.179 0.000 1.157 100 L HN 0.574 nan 8.230 nan 0.000 0.436 101 S N 2.759 118.463 115.700 0.007 0.000 2.513 101 S HA 0.266 4.729 4.470 -0.011 0.000 0.276 101 S C -0.143 174.393 174.600 -0.107 0.000 1.254 101 S CA -0.489 57.627 58.200 -0.141 0.000 1.053 101 S CB 0.400 63.500 63.200 -0.166 0.000 0.958 101 S HN 0.720 nan 8.310 nan 0.000 0.491 102 D N 4.810 125.140 120.400 -0.117 0.000 3.010 102 D HA 0.189 4.822 4.640 -0.011 0.000 0.347 102 D C 1.270 177.535 176.300 -0.059 0.000 1.340 102 D CA -0.293 53.666 54.000 -0.067 0.000 0.858 102 D CB -0.358 40.417 40.800 -0.042 0.000 1.111 102 D HN 0.567 nan 8.370 nan 0.000 0.482 103 L N 0.194 121.382 121.223 -0.060 0.000 2.081 103 L HA -0.191 4.142 4.340 -0.011 0.000 0.212 103 L C 1.849 178.704 176.870 -0.026 0.000 1.080 103 L CA 1.977 56.789 54.840 -0.047 0.000 0.754 103 L CB -0.276 41.769 42.059 -0.023 0.000 0.893 103 L HN 0.351 nan 8.230 nan 0.000 0.433 104 T N -4.777 109.770 114.554 -0.011 0.000 3.148 104 T HA -0.025 4.319 4.350 -0.011 0.000 0.253 104 T C 1.123 175.823 174.700 -0.001 0.000 1.134 104 T CA 0.393 62.493 62.100 -0.000 0.000 1.051 104 T CB 0.089 68.964 68.868 0.012 0.000 0.959 104 T HN 0.333 nan 8.240 nan 0.000 0.525 105 K N -0.654 119.742 120.400 -0.006 0.000 3.547 105 K HA -0.222 4.092 4.320 -0.011 0.000 0.309 105 K C 1.467 178.074 176.600 0.012 0.000 1.324 105 K CA 0.980 57.265 56.287 -0.004 0.000 0.988 105 K CB -1.121 31.371 32.500 -0.013 0.000 1.261 105 K HN 0.239 nan 8.250 nan 0.000 0.444 106 Q N 0.398 120.214 119.800 0.027 0.000 2.123 106 Q HA 0.035 4.368 4.340 -0.011 0.000 0.199 106 Q C 1.894 177.943 176.000 0.081 0.000 0.966 106 Q CA 1.405 57.235 55.803 0.046 0.000 0.845 106 Q CB 0.072 28.842 28.738 0.053 0.000 0.907 106 Q HN 0.542 nan 8.270 nan 0.000 0.439 107 I N 0.172 120.804 120.570 0.103 0.000 2.163 107 I HA -0.246 3.917 4.170 -0.011 0.000 0.240 107 I C 2.117 178.353 176.117 0.198 0.000 1.081 107 I CA 1.031 62.440 61.300 0.182 0.000 1.353 107 I CB -0.324 37.746 38.000 0.118 0.000 1.054 107 I HN 0.036 nan 8.210 nan 0.000 0.407 108 S N 0.412 116.180 115.700 0.113 0.000 2.400 108 S HA -0.238 4.225 4.470 -0.011 0.000 0.232 108 S C 1.987 176.522 174.600 -0.109 0.000 1.025 108 S CA 1.347 59.472 58.200 -0.124 0.000 0.993 108 S CB -0.450 62.701 63.200 -0.081 0.000 0.808 108 S HN 0.373 nan 8.310 nan 0.000 0.478 109 R N 1.327 121.812 120.500 -0.024 0.000 2.062 109 R HA -0.106 4.227 4.340 -0.011 0.000 0.231 109 R C 1.403 177.688 176.300 -0.025 0.000 1.136 109 R CA 1.738 57.823 56.100 -0.025 0.000 0.948 109 R CB -0.267 30.028 30.300 -0.007 0.000 0.845 109 R HN 0.208 nan 8.270 nan 0.000 0.430 110 D N -0.521 119.885 120.400 0.009 0.000 2.178 110 D HA -0.162 4.471 4.640 -0.011 0.000 0.201 110 D C 1.060 177.242 176.300 -0.197 0.000 0.980 110 D CA 1.199 55.167 54.000 -0.054 0.000 0.842 110 D CB -0.094 40.706 40.800 -0.001 0.000 0.948 110 D HN 0.353 nan 8.370 nan 0.000 0.472 111 Y N -0.094 120.089 120.300 -0.195 0.000 2.490 111 Y HA 0.258 4.801 4.550 -0.012 0.000 0.281 111 Y C 1.724 177.533 175.900 -0.151 0.000 1.174 111 Y CA 0.238 58.159 58.100 -0.298 0.000 1.295 111 Y CB 0.193 38.344 38.460 -0.515 0.000 1.062 111 Y HN -0.018 nan 8.280 nan 0.000 0.522 112 G N 0.655 109.428 108.800 -0.045 0.000 2.249 112 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.273 112 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.273 112 G C 0.707 175.583 174.900 -0.040 0.000 1.036 112 G CA 0.746 45.828 45.100 -0.030 0.000 0.824 112 G HN 0.610 nan 8.290 nan 0.000 0.504 113 V N -2.970 116.867 119.914 -0.129 0.000 3.528 113 V HA 0.653 4.766 4.120 -0.011 0.000 0.294 113 V C 0.867 176.872 176.094 -0.148 0.000 1.404 113 V CA 0.298 62.499 62.300 -0.165 0.000 1.065 113 V CB 0.565 32.195 31.823 -0.321 0.000 0.904 113 V HN 0.624 nan 8.190 nan 0.000 0.435 114 L N 2.219 123.370 121.223 -0.121 0.000 2.325 114 L HA 0.500 4.833 4.340 -0.011 0.000 0.284 114 L C -0.120 176.720 176.870 -0.051 0.000 1.089 114 L CA -0.325 54.465 54.840 -0.083 0.000 0.836 114 L CB 0.735 42.754 42.059 -0.066 0.000 1.184 114 L HN 0.159 nan 8.230 nan 0.000 0.444 115 L N 6.085 127.284 121.223 -0.040 0.000 2.600 115 L HA 0.103 4.436 4.340 -0.011 0.000 0.278 115 L C 1.552 178.408 176.870 -0.024 0.000 1.139 115 L CA 0.677 55.502 54.840 -0.026 0.000 0.933 115 L CB -0.131 41.917 42.059 -0.019 0.000 1.266 115 L HN 0.689 nan 8.230 nan 0.000 0.471 116 E N 2.631 122.819 120.200 -0.021 0.000 2.153 116 E HA -0.152 4.191 4.350 -0.011 0.000 0.194 116 E C 1.854 178.445 176.600 -0.015 0.000 0.988 116 E CA 1.095 57.484 56.400 -0.018 0.000 0.811 116 E CB 0.137 29.827 29.700 -0.016 0.000 0.746 116 E HN 0.870 nan 8.360 nan 0.000 0.466 117 G N 2.661 111.453 108.800 -0.013 0.000 2.679 117 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.217 117 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.217 117 G C -0.594 174.299 174.900 -0.011 0.000 1.267 117 G CA 1.168 46.262 45.100 -0.010 0.000 0.799 117 G HN 0.334 nan 8.290 nan 0.000 0.606 118 P HA 0.186 nan 4.420 nan 0.000 0.224 118 P C 0.976 178.264 177.300 -0.019 0.000 1.157 118 P CA 1.288 64.379 63.100 -0.014 0.000 0.799 118 P CB 0.091 31.783 31.700 -0.013 0.000 0.809 119 G N 0.217 109.004 108.800 -0.022 0.000 2.203 119 G HA2 -0.102 3.852 3.960 -0.011 0.000 0.231 119 G HA3 -0.102 3.852 3.960 -0.011 0.000 0.231 119 G C -0.261 174.619 174.900 -0.034 0.000 1.058 119 G CA 0.116 45.200 45.100 -0.026 0.000 0.781 119 G HN 0.532 nan 8.290 nan 0.000 0.496 120 L N -3.377 117.826 121.223 -0.034 0.000 2.341 120 L HA 1.011 5.344 4.340 -0.011 0.000 0.254 120 L C 0.185 177.032 176.870 -0.038 0.000 1.040 120 L CA -0.919 53.896 54.840 -0.041 0.000 0.837 120 L CB 1.413 43.448 42.059 -0.041 0.000 1.425 120 L HN 0.774 nan 8.230 nan 0.000 0.414 121 A N 1.197 123.995 122.820 -0.037 0.000 2.302 121 A HA 0.643 4.957 4.320 -0.011 0.000 0.285 121 A C 0.009 177.595 177.584 0.003 0.000 1.105 121 A CA -0.620 51.398 52.037 -0.033 0.000 0.816 121 A CB 0.665 19.675 19.000 0.017 0.000 1.067 121 A HN 0.721 nan 8.150 nan 0.000 0.489 122 L N 0.775 121.991 121.223 -0.012 0.000 2.475 122 L HA 0.263 4.596 4.340 -0.011 0.000 0.253 122 L C 0.951 177.876 176.870 0.092 0.000 1.198 122 L CA -0.317 54.538 54.840 0.026 0.000 0.814 122 L CB 0.383 42.440 42.059 -0.003 0.000 1.134 122 L HN 0.723 nan 8.230 nan 0.000 0.478 123 R N 0.915 121.482 120.500 0.111 0.000 4.164 123 R HA 0.156 4.489 4.340 -0.011 0.000 0.195 123 R C 0.083 176.468 176.300 0.141 0.000 1.712 123 R CA -0.298 55.908 56.100 0.177 0.000 1.457 123 R CB -0.305 30.091 30.300 0.159 0.000 1.387 123 R HN 0.667 nan 8.270 nan 0.000 0.785 124 G N 1.134 110.034 108.800 0.168 0.000 2.420 124 G HA2 0.464 4.418 3.960 -0.011 0.000 0.284 124 G HA3 0.464 4.418 3.960 -0.011 0.000 0.284 124 G C -1.007 173.989 174.900 0.160 0.000 1.177 124 G CA -0.491 44.639 45.100 0.050 0.000 0.841 124 G HN 0.347 nan 8.290 nan 0.000 0.527 125 L N 0.716 121.858 121.223 -0.135 0.000 2.431 125 L HA 0.787 5.121 4.340 -0.011 0.000 0.266 125 L C -1.592 175.102 176.870 -0.294 0.000 0.978 125 L CA -0.966 53.872 54.840 -0.003 0.000 0.822 125 L CB 1.873 43.974 42.059 0.069 0.000 1.310 125 L HN 0.463 nan 8.230 nan 0.000 0.409 126 F N 4.702 124.744 119.950 0.154 0.000 2.547 126 F HA 0.519 5.040 4.527 -0.010 0.000 0.316 126 F C -0.210 175.676 175.800 0.144 0.000 1.121 126 F CA -0.521 57.567 58.000 0.146 0.000 0.911 126 F CB 1.977 41.084 39.000 0.178 0.000 1.179 126 F HN 0.158 nan 8.300 nan 0.000 0.443 127 I N 4.983 125.755 120.570 0.337 0.000 2.307 127 I HA 0.363 4.526 4.170 -0.011 0.000 0.289 127 I C -0.688 175.525 176.117 0.160 0.000 1.021 127 I CA -0.264 61.188 61.300 0.254 0.000 1.224 127 I CB 0.731 38.890 38.000 0.265 0.000 1.376 127 I HN 0.428 nan 8.210 nan 0.000 0.470 128 I N 5.905 126.556 120.570 0.134 0.000 2.378 128 I HA 0.220 4.383 4.170 -0.011 0.000 0.291 128 I C -0.197 175.872 176.117 -0.080 0.000 0.992 128 I CA -0.784 60.544 61.300 0.046 0.000 1.154 128 I CB 1.409 39.458 38.000 0.081 0.000 1.315 128 I HN 0.529 nan 8.210 nan 0.000 0.448 129 D N 7.423 127.682 120.400 -0.236 0.000 2.354 129 D HA 0.215 4.849 4.640 -0.011 0.000 0.247 129 D C -1.916 174.136 176.300 -0.414 0.000 1.138 129 D CA -2.288 51.330 54.000 -0.636 0.000 0.958 129 D CB 0.407 40.913 40.800 -0.489 0.000 1.144 129 D HN 0.172 nan 8.370 nan 0.000 0.458 130 P HA -0.201 nan 4.420 nan 0.000 0.220 130 P C 0.072 177.334 177.300 -0.063 0.000 1.142 130 P CA 1.306 64.298 63.100 -0.179 0.000 0.801 130 P CB -0.038 31.583 31.700 -0.132 0.000 0.764 131 N N -1.720 116.941 118.700 -0.064 0.000 2.280 131 N HA 0.240 4.973 4.740 -0.011 0.000 0.192 131 N C 1.003 176.574 175.510 0.102 0.000 1.109 131 N CA 0.661 53.727 53.050 0.027 0.000 0.855 131 N CB -0.015 38.491 38.487 0.032 0.000 0.974 131 N HN 0.062 nan 8.380 nan 0.000 0.482 132 G N 0.053 108.887 108.800 0.056 0.000 2.160 132 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.244 132 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.244 132 G C -0.325 174.622 174.900 0.078 0.000 1.022 132 G CA 0.004 45.177 45.100 0.122 0.000 0.741 132 G HN 0.153 nan 8.290 nan 0.000 0.508 133 V N 1.291 121.165 119.914 -0.067 0.000 2.427 133 V HA 0.611 4.725 4.120 -0.011 0.000 0.286 133 V C 0.783 176.817 176.094 -0.101 0.000 1.034 133 V CA -0.513 61.676 62.300 -0.184 0.000 0.893 133 V CB 1.580 33.252 31.823 -0.251 0.000 0.982 133 V HN 0.695 nan 8.190 nan 0.000 0.452 134 I N 4.551 125.086 120.570 -0.058 0.000 2.452 134 I HA 0.327 4.490 4.170 -0.011 0.000 0.287 134 I C 0.857 176.945 176.117 -0.048 0.000 1.079 134 I CA 0.588 61.899 61.300 0.019 0.000 1.387 134 I CB 0.562 38.645 38.000 0.138 0.000 1.404 134 I HN 0.447 nan 8.210 nan 0.000 0.522 135 K N 4.883 125.202 120.400 -0.136 0.000 2.354 135 K HA 0.156 4.469 4.320 -0.011 0.000 0.194 135 K C -0.091 176.412 176.600 -0.161 0.000 1.045 135 K CA 0.356 56.432 56.287 -0.351 0.000 1.026 135 K CB -0.204 31.659 32.500 -1.062 0.000 0.866 135 K HN 0.882 nan 8.250 nan 0.000 0.530 136 H N -0.317 118.702 119.070 -0.085 0.000 3.046 136 H HA 0.469 5.018 4.556 -0.012 0.000 0.363 136 H C -1.867 173.507 175.328 0.076 0.000 1.203 136 H CA -1.135 54.961 56.048 0.080 0.000 1.169 136 H CB 1.149 31.040 29.762 0.216 0.000 1.851 136 H HN -0.076 nan 8.280 nan 0.000 0.546 137 L N 1.233 121.986 121.223 -0.783 0.000 2.445 137 L HA 0.812 5.145 4.340 -0.011 0.000 0.262 137 L C -1.229 175.158 176.870 -0.805 0.000 0.974 137 L CA -0.633 53.761 54.840 -0.743 0.000 0.822 137 L CB 2.116 43.885 42.059 -0.484 0.000 1.339 137 L HN 0.502 nan 8.230 nan 0.000 0.409 138 S N 1.161 116.545 115.700 -0.527 0.000 2.532 138 S HA 0.931 5.394 4.470 -0.011 0.000 0.301 138 S C -0.755 173.708 174.600 -0.229 0.000 1.083 138 S CA -0.686 57.374 58.200 -0.232 0.000 1.025 138 S CB 2.156 65.347 63.200 -0.015 0.000 1.056 138 S HN 0.545 nan 8.310 nan 0.000 0.494 139 V N 3.319 123.154 119.914 -0.132 0.000 2.569 139 V HA 0.486 4.599 4.120 -0.011 0.000 0.301 139 V C -0.936 175.143 176.094 -0.026 0.000 1.044 139 V CA -0.942 61.308 62.300 -0.083 0.000 0.874 139 V CB 1.936 33.708 31.823 -0.085 0.000 1.002 139 V HN 0.760 nan 8.190 nan 0.000 0.424 140 N N 2.054 120.759 118.700 0.008 0.000 2.417 140 N HA 0.361 5.094 4.740 -0.011 0.000 0.300 140 N C -0.597 174.933 175.510 0.032 0.000 1.102 140 N CA -0.606 52.460 53.050 0.026 0.000 0.886 140 N CB 1.752 40.266 38.487 0.044 0.000 1.203 140 N HN 0.744 nan 8.380 nan 0.000 0.496 141 D N 0.704 121.121 120.400 0.028 0.000 2.419 141 D HA 0.001 4.634 4.640 -0.011 0.000 0.236 141 D C 1.493 177.821 176.300 0.047 0.000 1.165 141 D CA 0.007 54.025 54.000 0.031 0.000 0.882 141 D CB 0.855 41.671 40.800 0.026 0.000 1.201 141 D HN 0.378 nan 8.370 nan 0.000 0.443 142 L N 2.828 124.080 121.223 0.048 0.000 2.064 142 L HA -0.158 4.175 4.340 -0.011 0.000 0.216 142 L C -0.545 176.369 176.870 0.073 0.000 1.077 142 L CA 1.137 56.015 54.840 0.063 0.000 0.766 142 L CB -1.447 40.642 42.059 0.050 0.000 0.890 142 L HN 0.539 nan 8.230 nan 0.000 0.435 143 P HA 0.110 nan 4.420 nan 0.000 0.256 143 P C -0.351 176.989 177.300 0.067 0.000 1.384 143 P CA 0.587 63.728 63.100 0.068 0.000 0.879 143 P CB 0.364 32.099 31.700 0.059 0.000 1.403 144 V N -0.134 119.819 119.914 0.066 0.000 2.577 144 V HA 0.601 4.714 4.120 -0.011 0.000 0.303 144 V C 0.677 176.808 176.094 0.062 0.000 1.042 144 V CA -0.828 61.506 62.300 0.056 0.000 0.872 144 V CB 1.957 33.805 31.823 0.043 0.000 0.998 144 V HN 0.084 nan 8.190 nan 0.000 0.423 145 G N 3.215 112.047 108.800 0.053 0.000 2.476 145 G HA2 0.533 4.487 3.960 -0.011 0.000 0.269 145 G HA3 0.533 4.487 3.960 -0.011 0.000 0.269 145 G C -0.238 174.681 174.900 0.032 0.000 1.195 145 G CA -0.429 44.701 45.100 0.050 0.000 0.843 145 G HN 0.649 nan 8.290 nan 0.000 0.545 146 R N -0.189 120.331 120.500 0.033 0.000 2.637 146 R HA 0.382 4.715 4.340 -0.011 0.000 0.269 146 R C 0.647 176.922 176.300 -0.042 0.000 1.089 146 R CA -0.065 56.045 56.100 0.017 0.000 1.177 146 R CB 0.875 31.206 30.300 0.051 0.000 1.091 146 R HN 0.490 nan 8.270 nan 0.000 0.540 147 S N 0.956 116.623 115.700 -0.055 0.000 2.422 147 S HA 0.120 4.583 4.470 -0.011 0.000 0.298 147 S C 1.195 175.679 174.600 -0.194 0.000 1.118 147 S CA -0.862 57.271 58.200 -0.112 0.000 1.083 147 S CB 0.879 64.034 63.200 -0.074 0.000 0.971 147 S HN 0.413 nan 8.310 nan 0.000 0.478 148 V N 5.255 124.951 119.914 -0.363 0.000 2.287 148 V HA -0.094 4.019 4.120 -0.011 0.000 0.248 148 V C 2.666 178.630 176.094 -0.218 0.000 1.053 148 V CA 1.697 63.660 62.300 -0.563 0.000 1.027 148 V CB -0.754 30.637 31.823 -0.719 0.000 0.646 148 V HN 0.751 nan 8.190 nan 0.000 0.447 149 E N 0.145 120.243 120.200 -0.170 0.000 2.070 149 E HA -0.264 4.080 4.350 -0.011 0.000 0.197 149 E C 2.252 178.793 176.600 -0.099 0.000 1.004 149 E CA 1.832 58.156 56.400 -0.126 0.000 0.805 149 E CB -0.311 29.324 29.700 -0.109 0.000 0.744 149 E HN 0.704 nan 8.360 nan 0.000 0.451 150 E N 0.174 120.325 120.200 -0.082 0.000 2.085 150 E HA -0.128 4.216 4.350 -0.011 0.000 0.194 150 E C 1.977 178.553 176.600 -0.040 0.000 0.994 150 E CA 2.049 58.411 56.400 -0.063 0.000 0.801 150 E CB -0.458 29.212 29.700 -0.050 0.000 0.743 150 E HN 0.149 nan 8.360 nan 0.000 0.453 151 T N 1.145 115.706 114.554 0.013 0.000 2.746 151 T HA -0.159 4.185 4.350 -0.011 0.000 0.267 151 T C 1.743 176.559 174.700 0.192 0.000 1.039 151 T CA 1.270 63.443 62.100 0.122 0.000 1.142 151 T CB -0.454 68.560 68.868 0.243 0.000 0.866 151 T HN 0.173 nan 8.240 nan 0.000 0.444 152 L N 1.471 122.772 121.223 0.130 0.000 2.042 152 L HA -0.035 4.298 4.340 -0.011 0.000 0.210 152 L C 2.516 179.292 176.870 -0.157 0.000 1.076 152 L CA 1.764 56.474 54.840 -0.216 0.000 0.749 152 L CB -0.519 41.168 42.059 -0.621 0.000 0.893 152 L HN 0.067 nan 8.230 nan 0.000 0.432 153 R N -0.755 119.675 120.500 -0.117 0.000 2.105 153 R HA -0.163 4.170 4.340 -0.011 0.000 0.239 153 R C 2.284 178.524 176.300 -0.100 0.000 1.135 153 R CA 1.808 57.844 56.100 -0.108 0.000 0.967 153 R CB -0.315 29.924 30.300 -0.103 0.000 0.861 153 R HN 0.465 nan 8.270 nan 0.000 0.442 154 L N -0.144 121.035 121.223 -0.074 0.000 2.072 154 L HA -0.136 4.198 4.340 -0.011 0.000 0.205 154 L C 2.394 179.307 176.870 0.072 0.000 1.079 154 L CA 0.712 55.504 54.840 -0.079 0.000 0.752 154 L CB -0.187 41.819 42.059 -0.088 0.000 0.906 154 L HN 0.036 nan 8.230 nan 0.000 0.436 155 V N -0.011 119.978 119.914 0.124 0.000 2.255 155 V HA -0.338 3.776 4.120 -0.011 0.000 0.247 155 V C 2.460 178.537 176.094 -0.028 0.000 1.051 155 V CA 1.869 64.243 62.300 0.123 0.000 1.018 155 V CB -0.541 31.348 31.823 0.111 0.000 0.641 155 V HN 0.409 nan 8.190 nan 0.000 0.445 156 K N 0.137 120.497 120.400 -0.067 0.000 2.032 156 K HA -0.193 4.120 4.320 -0.011 0.000 0.209 156 K C 2.318 178.921 176.600 0.006 0.000 1.048 156 K CA 1.605 57.855 56.287 -0.061 0.000 0.927 156 K CB -0.505 31.956 32.500 -0.064 0.000 0.712 156 K HN 0.483 nan 8.250 nan 0.000 0.441 157 A N 0.786 123.573 122.820 -0.055 0.000 1.908 157 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 157 A C 1.925 179.440 177.584 -0.116 0.000 1.181 157 A CA 1.427 53.381 52.037 -0.139 0.000 0.627 157 A CB -0.722 18.078 19.000 -0.334 0.000 0.818 157 A HN 0.215 nan 8.150 nan 0.000 0.445 158 F N -0.011 119.964 119.950 0.041 0.000 2.293 158 F HA -0.112 4.408 4.527 -0.010 0.000 0.300 158 F C 2.667 178.547 175.800 0.135 0.000 1.086 158 F CA 1.574 59.638 58.000 0.106 0.000 1.375 158 F CB -0.407 38.702 39.000 0.180 0.000 1.045 158 F HN 0.303 nan 8.300 nan 0.000 0.516 159 Q N -0.976 118.941 119.800 0.194 0.000 2.083 159 Q HA -0.169 4.164 4.340 -0.011 0.000 0.198 159 Q C 2.108 178.218 176.000 0.183 0.000 0.969 159 Q CA 1.370 57.255 55.803 0.136 0.000 0.838 159 Q CB -0.478 28.228 28.738 -0.054 0.000 0.900 159 Q HN 0.316 nan 8.270 nan 0.000 0.436 160 F N 0.972 120.925 119.950 0.006 0.000 2.027 160 F HA -0.282 4.238 4.527 -0.012 0.000 0.297 160 F C 2.141 177.955 175.800 0.023 0.000 1.129 160 F CA 1.483 59.481 58.000 -0.004 0.000 1.195 160 F CB -0.830 38.145 39.000 -0.042 0.000 0.960 160 F HN -0.085 nan 8.300 nan 0.000 0.485 161 V N 0.124 120.255 119.914 0.362 0.000 3.186 161 V HA -0.187 3.927 4.120 -0.011 0.000 0.270 161 V C 1.770 177.993 176.094 0.214 0.000 1.149 161 V CA 1.933 64.369 62.300 0.228 0.000 1.160 161 V CB -0.669 31.214 31.823 0.100 0.000 0.758 161 V HN 0.484 nan 8.190 nan 0.000 0.516 162 E N -0.621 119.716 120.200 0.228 0.000 2.465 162 E HA 0.447 4.790 4.350 -0.011 0.000 0.195 162 E C 0.252 176.938 176.600 0.142 0.000 1.028 162 E CA 0.470 56.984 56.400 0.190 0.000 0.899 162 E CB 0.591 30.431 29.700 0.232 0.000 1.032 162 E HN 0.659 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.897 122.820 0.128 0.000 2.254 163 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 163 A CA 0.000 52.077 52.037 0.066 0.000 0.836 163 A CB 0.000 19.015 19.000 0.026 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486