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 1c2y_1_M DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 N N 2.385 121.098 118.700 0.021 0.000 2.621 2 N HA 0.240 4.980 4.740 -0.000 0.000 0.271 2 N C -1.445 174.090 175.510 0.042 0.000 1.181 2 N CA -0.458 52.610 53.050 0.031 0.000 0.805 2 N CB 0.771 39.276 38.487 0.029 0.000 1.351 2 N HN 0.708 nan 8.380 nan 0.000 0.539 3 E N 2.565 122.788 120.200 0.038 0.000 2.168 3 E HA 0.053 4.403 4.350 -0.000 0.000 0.254 3 E C -0.086 176.556 176.600 0.070 0.000 1.228 3 E CA 0.125 56.545 56.400 0.033 0.000 0.956 3 E CB 0.590 30.295 29.700 0.009 0.000 1.031 3 E HN 0.487 nan 8.360 nan 0.000 0.441 4 L N 3.835 125.120 121.223 0.103 0.000 2.356 4 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 4 L C 0.496 177.396 176.870 0.050 0.000 1.132 4 L CA 0.107 55.103 54.840 0.260 0.000 0.923 4 L CB -0.208 42.033 42.059 0.303 0.000 1.278 4 L HN 0.478 nan 8.230 nan 0.000 0.436 5 E N 1.346 121.440 120.200 -0.177 0.000 2.221 5 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 5 E C 0.130 176.348 176.600 -0.637 0.000 0.933 5 E CA -0.666 55.545 56.400 -0.315 0.000 0.809 5 E CB 2.043 31.593 29.700 -0.251 0.000 1.190 5 E HN 0.511 nan 8.360 nan 0.000 0.406 6 G N 0.962 109.508 108.800 -0.422 0.000 2.653 6 G HA2 0.185 4.145 3.960 -0.000 0.000 0.265 6 G HA3 0.185 4.145 3.960 -0.000 0.000 0.265 6 G C -1.279 173.369 174.900 -0.420 0.000 1.237 6 G CA -0.100 44.775 45.100 -0.375 0.000 0.946 6 G HN 0.404 nan 8.290 nan 0.000 0.522 7 Y N -1.091 119.161 120.300 -0.080 0.000 2.350 7 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 7 Y C 0.767 176.677 175.900 0.018 0.000 0.961 7 Y CA -0.591 57.505 58.100 -0.006 0.000 1.100 7 Y CB 2.374 40.866 38.460 0.053 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.119 122.160 119.914 0.211 0.000 3.235 8 V HA -0.106 4.014 4.120 -0.000 0.000 0.259 8 V C 1.295 177.568 176.094 0.298 0.000 1.133 8 V CA 2.000 64.416 62.300 0.193 0.000 1.128 8 V CB -0.120 31.801 31.823 0.164 0.000 0.757 8 V HN 1.023 nan 8.190 nan 0.000 0.469 9 T N 0.370 115.083 114.554 0.266 0.000 2.896 9 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 9 T C 1.308 176.114 174.700 0.177 0.000 1.050 9 T CA 1.035 63.251 62.100 0.194 0.000 1.140 9 T CB -0.230 68.717 68.868 0.131 0.000 0.877 9 T HN 0.683 nan 8.240 nan 0.000 0.457 10 K N 2.034 122.552 120.400 0.196 0.000 3.277 10 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 10 K C 1.325 178.161 176.600 0.393 0.000 1.182 10 K CA -0.182 56.237 56.287 0.219 0.000 1.219 10 K CB -0.042 32.555 32.500 0.161 0.000 1.373 10 K HN 0.178 nan 8.250 nan 0.000 0.392 11 A N 2.066 125.095 122.820 0.349 0.000 1.822 11 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 11 A C 2.014 179.886 177.584 0.479 0.000 1.245 11 A CA 1.405 53.714 52.037 0.454 0.000 0.608 11 A CB -0.702 18.538 19.000 0.401 0.000 0.896 11 A HN 0.747 nan 8.150 nan 0.000 0.457 12 Q N 1.158 121.140 119.800 0.303 0.000 2.269 12 Q HA -0.384 3.956 4.340 -0.000 0.000 0.221 12 Q C 1.746 177.817 176.000 0.118 0.000 1.064 12 Q CA 3.599 59.517 55.803 0.192 0.000 0.971 12 Q CB -2.162 26.645 28.738 0.116 0.000 1.087 12 Q HN 0.852 nan 8.270 nan 0.000 0.444 13 S N -0.238 115.485 115.700 0.037 0.000 2.442 13 S HA 0.012 4.481 4.470 -0.000 0.000 0.236 13 S C 0.751 175.156 174.600 -0.325 0.000 1.007 13 S CA 0.517 58.604 58.200 -0.189 0.000 0.965 13 S CB -0.475 62.500 63.200 -0.375 0.000 0.773 13 S HN 0.321 nan 8.310 nan 0.000 0.504 14 F N 1.641 121.471 119.950 -0.199 0.000 2.370 14 F HA 0.633 5.160 4.527 -0.000 0.000 0.319 14 F C 0.784 176.382 175.800 -0.337 0.000 1.129 14 F CA -1.179 56.532 58.000 -0.482 0.000 1.109 14 F CB 0.619 39.140 39.000 -0.798 0.000 1.262 14 F HN -0.051 nan 8.300 nan 0.000 0.534 15 R N 1.137 121.662 120.500 0.043 0.000 2.439 15 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 15 R C -1.978 174.217 176.300 -0.175 0.000 0.955 15 R CA -0.244 55.838 56.100 -0.030 0.000 0.853 15 R CB 0.529 30.814 30.300 -0.024 0.000 1.171 15 R HN 0.470 nan 8.270 nan 0.000 0.449 16 F N 1.851 121.898 119.950 0.162 0.000 2.631 16 F HA 0.837 5.364 4.527 -0.000 0.000 0.328 16 F C -0.135 175.610 175.800 -0.092 0.000 1.067 16 F CA -0.931 57.084 58.000 0.026 0.000 0.969 16 F CB 2.419 41.223 39.000 -0.325 0.000 1.332 16 F HN 0.578 nan 8.300 nan 0.000 0.490 17 A N 1.456 124.240 122.820 -0.059 0.000 2.455 17 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 17 A C -1.652 175.816 177.584 -0.193 0.000 1.040 17 A CA -0.474 51.341 52.037 -0.371 0.000 0.697 17 A CB 0.962 19.307 19.000 -1.092 0.000 1.265 17 A HN 0.529 nan 8.150 nan 0.000 0.407 18 I N 1.423 121.893 120.570 -0.167 0.000 2.460 18 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 18 I C -0.404 175.587 176.117 -0.209 0.000 0.989 18 I CA -0.520 60.699 61.300 -0.134 0.000 1.173 18 I CB 2.089 40.024 38.000 -0.108 0.000 1.338 18 I HN 0.332 nan 8.210 nan 0.000 0.456 19 V N 6.201 125.995 119.914 -0.199 0.000 2.443 19 V HA 0.662 4.782 4.120 -0.000 0.000 0.293 19 V C -0.437 175.523 176.094 -0.223 0.000 1.021 19 V CA -0.820 61.360 62.300 -0.199 0.000 0.848 19 V CB 1.603 33.345 31.823 -0.134 0.000 0.998 19 V HN 0.515 nan 8.190 nan 0.000 0.424 20 V N 1.559 121.287 119.914 -0.310 0.000 2.735 20 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 20 V C 0.201 176.266 176.094 -0.048 0.000 1.061 20 V CA -0.900 61.229 62.300 -0.285 0.000 0.913 20 V CB 1.704 33.182 31.823 -0.575 0.000 1.005 20 V HN 1.066 nan 8.190 nan 0.000 0.428 21 A N 3.325 126.186 122.820 0.067 0.000 2.331 21 A HA 0.607 4.927 4.320 -0.000 0.000 0.283 21 A C 1.028 178.837 177.584 0.374 0.000 1.142 21 A CA -0.457 51.709 52.037 0.215 0.000 0.812 21 A CB 0.713 19.806 19.000 0.155 0.000 1.074 21 A HN 1.033 nan 8.150 nan 0.000 0.497 22 R N 1.660 122.414 120.500 0.423 0.000 2.148 22 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 22 R C -0.039 176.410 176.300 0.249 0.000 1.088 22 R CA 0.297 56.601 56.100 0.341 0.000 0.985 22 R CB -0.151 30.223 30.300 0.122 0.000 0.880 22 R HN 0.671 nan 8.270 nan 0.000 0.451 23 F N 2.790 122.815 119.950 0.126 0.000 2.623 23 F HA -0.082 4.445 4.527 -0.000 0.000 0.383 23 F C 0.486 176.349 175.800 0.105 0.000 1.077 23 F CA 0.799 58.855 58.000 0.094 0.000 1.268 23 F CB 0.290 39.340 39.000 0.083 0.000 1.053 23 F HN 0.256 nan 8.300 nan 0.000 0.571 24 N N 2.856 121.638 118.700 0.136 0.000 2.747 24 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 24 N C 1.435 177.071 175.510 0.209 0.000 1.107 24 N CA 1.186 54.367 53.050 0.217 0.000 0.707 24 N CB -1.231 37.475 38.487 0.366 0.000 1.054 24 N HN 0.914 nan 8.380 nan 0.000 0.555 25 E N -0.315 119.978 120.200 0.155 0.000 2.136 25 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 25 E C 1.619 178.316 176.600 0.162 0.000 1.019 25 E CA 1.620 58.119 56.400 0.165 0.000 0.819 25 E CB -0.235 29.513 29.700 0.080 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.171 120.146 119.950 0.041 0.000 2.176 26 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 26 F C 1.791 177.620 175.800 0.048 0.000 1.071 26 F CA 1.653 59.674 58.000 0.035 0.000 1.289 26 F CB 0.055 39.065 39.000 0.018 0.000 1.028 26 F HN -0.044 nan 8.300 nan 0.000 0.494 27 V N -1.004 119.047 119.914 0.228 0.000 2.521 27 V HA -0.159 3.961 4.120 -0.000 0.000 0.239 27 V C 2.378 178.515 176.094 0.072 0.000 1.053 27 V CA 1.501 63.888 62.300 0.145 0.000 1.073 27 V CB -0.885 31.052 31.823 0.190 0.000 0.746 27 V HN 0.431 nan 8.190 nan 0.000 0.476 28 T N -0.184 114.437 114.554 0.111 0.000 2.653 28 T HA -0.361 3.989 4.350 -0.000 0.000 0.268 28 T C 1.918 176.659 174.700 0.068 0.000 1.035 28 T CA 2.066 64.218 62.100 0.087 0.000 1.154 28 T CB -0.405 68.554 68.868 0.151 0.000 0.862 28 T HN 0.249 nan 8.240 nan 0.000 0.441 29 R N 1.087 121.665 120.500 0.129 0.000 2.115 29 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 29 R C 2.890 179.203 176.300 0.022 0.000 1.133 29 R CA 1.605 57.787 56.100 0.136 0.000 0.935 29 R CB -0.235 30.121 30.300 0.094 0.000 0.853 29 R HN 0.260 nan 8.270 nan 0.000 0.433 30 R N 0.125 120.604 120.500 -0.035 0.000 2.097 30 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 30 R C 2.217 178.489 176.300 -0.046 0.000 1.135 30 R CA 1.401 57.467 56.100 -0.058 0.000 0.934 30 R CB -1.322 28.929 30.300 -0.082 0.000 0.846 30 R HN 0.229 nan 8.270 nan 0.000 0.431 31 L N 1.259 122.458 121.223 -0.040 0.000 1.997 31 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 31 L C 2.546 179.364 176.870 -0.085 0.000 1.074 31 L CA 1.900 56.704 54.840 -0.060 0.000 0.763 31 L CB -0.730 41.297 42.059 -0.053 0.000 0.890 31 L HN 0.256 nan 8.230 nan 0.000 0.434 32 M N -0.783 118.763 119.600 -0.089 0.000 2.059 32 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 32 M C 2.106 178.362 176.300 -0.073 0.000 1.072 32 M CA 2.011 57.241 55.300 -0.117 0.000 1.117 32 M CB -0.592 31.897 32.600 -0.185 0.000 1.320 32 M HN 0.365 nan 8.290 nan 0.000 0.408 33 E N -0.135 120.040 120.200 -0.041 0.000 2.147 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 33 E C 1.906 178.485 176.600 -0.035 0.000 1.005 33 E CA 1.383 57.771 56.400 -0.020 0.000 0.810 33 E CB -0.558 29.134 29.700 -0.014 0.000 0.736 33 E HN 0.779 nan 8.360 nan 0.000 0.460 34 G N 1.146 109.910 108.800 -0.061 0.000 2.433 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G C 1.712 176.532 174.900 -0.134 0.000 1.186 34 G CA 1.039 46.089 45.100 -0.084 0.000 0.779 34 G HN 0.377 nan 8.290 nan 0.000 0.543 35 A N 0.381 123.099 122.820 -0.170 0.000 1.873 35 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 35 A C 2.405 179.836 177.584 -0.254 0.000 1.193 35 A CA 1.805 53.659 52.037 -0.304 0.000 0.629 35 A CB -0.637 18.224 19.000 -0.232 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.534 121.759 121.223 0.003 0.000 1.963 36 L HA -0.255 4.085 4.340 -0.000 0.000 0.220 36 L C 2.365 179.312 176.870 0.128 0.000 1.076 36 L CA 2.592 57.538 54.840 0.176 0.000 0.772 36 L CB -0.904 41.212 42.059 0.095 0.000 0.892 36 L HN 0.619 nan 8.230 nan 0.000 0.435 37 D N -1.432 118.992 120.400 0.039 0.000 2.160 37 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 37 D C 1.815 178.138 176.300 0.038 0.000 1.003 37 D CA 2.330 56.353 54.000 0.038 0.000 0.846 37 D CB 0.081 40.885 40.800 0.006 0.000 0.949 37 D HN 0.379 nan 8.370 nan 0.000 0.446 38 T N 0.156 114.670 114.554 -0.067 0.000 2.685 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 38 T C 1.780 176.475 174.700 -0.009 0.000 1.034 38 T CA 1.382 63.422 62.100 -0.099 0.000 1.149 38 T CB -0.545 68.115 68.868 -0.346 0.000 0.860 38 T HN 0.141 nan 8.240 nan 0.000 0.449 39 F N 1.747 121.686 119.950 -0.019 0.000 2.043 39 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 39 F C 2.392 178.256 175.800 0.107 0.000 1.121 39 F CA 1.141 59.143 58.000 0.002 0.000 1.199 39 F CB -0.548 38.435 39.000 -0.028 0.000 0.968 39 F HN -0.014 nan 8.300 nan 0.000 0.478 40 K N 0.517 121.099 120.400 0.305 0.000 2.032 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 40 K C 2.019 178.718 176.600 0.164 0.000 1.048 40 K CA 1.382 57.788 56.287 0.199 0.000 0.927 40 K CB -0.867 31.717 32.500 0.139 0.000 0.712 40 K HN 0.216 nan 8.250 nan 0.000 0.441 41 K N -0.117 120.380 120.400 0.161 0.000 2.173 41 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 41 K C 0.691 177.317 176.600 0.043 0.000 1.046 41 K CA 1.334 57.687 56.287 0.109 0.000 0.929 41 K CB -0.101 32.497 32.500 0.164 0.000 0.720 41 K HN 0.073 nan 8.250 nan 0.000 0.453 42 Y N 1.251 121.584 120.300 0.054 0.000 2.882 42 Y HA 0.074 4.624 4.550 -0.000 0.000 0.361 42 Y C 0.608 176.576 175.900 0.112 0.000 1.058 42 Y CA 0.108 58.249 58.100 0.069 0.000 1.575 42 Y CB -0.391 38.100 38.460 0.051 0.000 1.383 42 Y HN 0.213 nan 8.280 nan 0.000 0.515 43 S N -2.723 113.055 115.700 0.129 0.000 3.077 43 S HA -0.260 4.210 4.470 -0.000 0.000 0.307 43 S C 0.327 175.029 174.600 0.170 0.000 1.291 43 S CA 0.675 58.946 58.200 0.118 0.000 1.069 43 S CB -2.285 60.959 63.200 0.074 0.000 1.218 43 S HN 0.268 nan 8.310 nan 0.000 0.699 44 V N 2.042 122.106 119.914 0.250 0.000 2.637 44 V HA 0.536 4.656 4.120 -0.000 0.000 0.296 44 V C 0.202 176.407 176.094 0.186 0.000 1.046 44 V CA 0.195 62.656 62.300 0.268 0.000 1.066 44 V CB 1.335 33.401 31.823 0.406 0.000 0.968 44 V HN 0.620 nan 8.190 nan 0.000 0.483 45 N N 4.526 123.312 118.700 0.143 0.000 2.572 45 N HA 0.372 5.112 4.740 -0.000 0.000 0.287 45 N C -0.745 174.804 175.510 0.065 0.000 1.136 45 N CA -0.285 52.821 53.050 0.094 0.000 0.900 45 N CB 1.781 40.313 38.487 0.075 0.000 1.484 45 N HN 0.818 nan 8.380 nan 0.000 0.526 46 E N 1.410 121.644 120.200 0.058 0.000 3.042 46 E HA 0.068 4.418 4.350 -0.000 0.000 0.144 46 E C -1.262 175.362 176.600 0.041 0.000 0.893 46 E CA -0.147 56.276 56.400 0.038 0.000 1.422 46 E CB 0.082 29.801 29.700 0.032 0.000 0.997 46 E HN 0.517 nan 8.360 nan 0.000 0.420 47 D N 1.851 122.276 120.400 0.043 0.000 2.720 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 47 D C 0.287 176.607 176.300 0.034 0.000 1.198 47 D CA 0.909 54.933 54.000 0.040 0.000 0.639 47 D CB -0.744 40.080 40.800 0.040 0.000 1.003 47 D HN 0.497 nan 8.370 nan 0.000 0.411 48 I N -1.794 118.779 120.570 0.006 0.000 3.384 48 I HA -0.215 3.955 4.170 -0.000 0.000 0.361 48 I C -0.003 176.116 176.117 0.003 0.000 1.146 48 I CA 0.615 61.902 61.300 -0.021 0.000 1.572 48 I CB -0.219 37.664 38.000 -0.195 0.000 1.239 48 I HN 0.042 nan 8.210 nan 0.000 0.473 49 D N 6.178 126.594 120.400 0.026 0.000 2.308 49 D HA 0.487 5.127 4.640 -0.000 0.000 0.251 49 D C 0.215 176.461 176.300 -0.091 0.000 1.127 49 D CA -0.246 53.756 54.000 0.003 0.000 0.876 49 D CB 1.482 42.317 40.800 0.058 0.000 1.176 49 D HN 0.659 nan 8.370 nan 0.000 0.446 50 V N 0.114 119.978 119.914 -0.083 0.000 2.378 50 V HA 0.570 4.690 4.120 -0.000 0.000 0.288 50 V C -0.380 175.605 176.094 -0.182 0.000 1.016 50 V CA -0.892 61.299 62.300 -0.181 0.000 0.840 50 V CB 1.436 33.129 31.823 -0.216 0.000 0.994 50 V HN 0.237 nan 8.190 nan 0.000 0.431 51 V N 5.117 124.904 119.914 -0.212 0.000 2.370 51 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 51 V C -0.532 175.488 176.094 -0.123 0.000 1.023 51 V CA -0.419 61.821 62.300 -0.100 0.000 0.857 51 V CB 1.232 33.015 31.823 -0.068 0.000 0.985 51 V HN 0.967 nan 8.190 nan 0.000 0.443 52 W N 4.517 125.819 121.300 0.004 0.000 2.351 52 W HA 0.632 5.292 4.660 -0.000 0.000 0.311 52 W C -0.054 176.477 176.519 0.020 0.000 1.168 52 W CA -0.580 56.772 57.345 0.012 0.000 1.200 52 W CB 1.745 31.214 29.460 0.015 0.000 1.221 52 W HN 0.547 nan 8.180 nan 0.000 0.519 53 V N 2.541 122.643 119.914 0.313 0.000 2.823 53 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 53 V C -1.779 174.456 176.094 0.236 0.000 1.072 53 V CA -2.454 59.971 62.300 0.208 0.000 0.937 53 V CB 2.102 34.004 31.823 0.131 0.000 1.013 53 V HN 0.406 nan 8.190 nan 0.000 0.430 54 P HA 0.070 nan 4.420 nan 0.000 0.215 54 P C 0.679 178.119 177.300 0.234 0.000 1.157 54 P CA 1.825 65.036 63.100 0.184 0.000 0.863 54 P CB 0.261 32.041 31.700 0.134 0.000 0.787 55 G N -2.101 106.819 108.800 0.200 0.000 2.533 55 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 55 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 55 G C 0.876 175.854 174.900 0.131 0.000 1.263 55 G CA 0.059 45.271 45.100 0.186 0.000 0.964 55 G HN 0.109 nan 8.290 nan 0.000 0.479 56 A N 0.131 122.991 122.820 0.066 0.000 1.986 56 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 56 A C 1.900 179.514 177.584 0.051 0.000 1.171 56 A CA 2.041 54.089 52.037 0.018 0.000 0.640 56 A CB -0.808 18.164 19.000 -0.047 0.000 0.811 56 A HN 0.831 nan 8.150 nan 0.000 0.451 57 Y N 0.689 120.974 120.300 -0.025 0.000 2.151 57 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 57 Y C 2.312 178.215 175.900 0.005 0.000 1.166 57 Y CA 2.366 60.459 58.100 -0.010 0.000 1.163 57 Y CB -0.152 38.308 38.460 -0.001 0.000 0.974 57 Y HN 0.384 nan 8.280 nan 0.000 0.511 58 E N 0.257 120.587 120.200 0.217 0.000 2.118 58 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 58 E C 2.245 178.876 176.600 0.053 0.000 0.992 58 E CA 1.345 57.830 56.400 0.142 0.000 0.804 58 E CB -0.634 29.146 29.700 0.134 0.000 0.741 58 E HN 0.515 nan 8.360 nan 0.000 0.458 59 L N 0.087 121.320 121.223 0.017 0.000 2.030 59 L HA -0.325 4.015 4.340 -0.000 0.000 0.222 59 L C 2.323 179.177 176.870 -0.025 0.000 1.082 59 L CA 1.715 56.542 54.840 -0.022 0.000 0.785 59 L CB -1.491 40.533 42.059 -0.058 0.000 0.895 59 L HN 0.330 nan 8.230 nan 0.000 0.439 60 G N 0.514 109.286 108.800 -0.048 0.000 2.812 60 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 60 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 60 G C 1.564 176.455 174.900 -0.015 0.000 1.287 60 G CA 2.429 47.501 45.100 -0.047 0.000 0.796 60 G HN 0.379 nan 8.290 nan 0.000 0.649 61 V N -1.235 118.679 119.914 0.001 0.000 2.332 61 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 61 V C 2.710 178.817 176.094 0.022 0.000 1.055 61 V CA 2.995 65.307 62.300 0.019 0.000 1.038 61 V CB -1.622 30.224 31.823 0.039 0.000 0.651 61 V HN 0.377 nan 8.190 nan 0.000 0.450 62 T N 1.211 115.778 114.554 0.022 0.000 2.635 62 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 62 T C 2.204 176.905 174.700 0.001 0.000 1.040 62 T CA 2.471 64.581 62.100 0.017 0.000 1.156 62 T CB -0.776 68.101 68.868 0.014 0.000 0.863 62 T HN 0.831 nan 8.240 nan 0.000 0.430 63 A N 1.360 124.174 122.820 -0.010 0.000 1.858 63 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 63 A C 2.278 179.868 177.584 0.010 0.000 1.190 63 A CA 2.342 54.370 52.037 -0.015 0.000 0.617 63 A CB -1.114 17.877 19.000 -0.015 0.000 0.827 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 Q N -0.036 119.773 119.800 0.015 0.000 2.084 64 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 64 Q C 1.970 177.992 176.000 0.037 0.000 1.020 64 Q CA 3.315 59.133 55.803 0.025 0.000 0.887 64 Q CB -0.711 28.039 28.738 0.021 0.000 0.975 64 Q HN 0.618 nan 8.270 nan 0.000 0.413 65 A N 0.337 123.179 122.820 0.037 0.000 1.829 65 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 65 A C 2.192 179.819 177.584 0.072 0.000 1.207 65 A CA 1.839 53.905 52.037 0.049 0.000 0.622 65 A CB -1.230 17.798 19.000 0.046 0.000 0.846 65 A HN 0.520 nan 8.150 nan 0.000 0.447 66 L N -0.630 120.637 121.223 0.075 0.000 2.064 66 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 66 L C 2.767 179.753 176.870 0.193 0.000 1.077 66 L CA 1.547 56.470 54.840 0.137 0.000 0.766 66 L CB -1.231 40.810 42.059 -0.030 0.000 0.890 66 L HN 0.590 nan 8.230 nan 0.000 0.435 67 G N -0.178 108.688 108.800 0.109 0.000 2.433 67 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G C 1.661 176.617 174.900 0.093 0.000 1.186 67 G CA 0.507 45.672 45.100 0.109 0.000 0.779 67 G HN 0.309 nan 8.290 nan 0.000 0.543 68 K N 0.949 121.391 120.400 0.071 0.000 2.283 68 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 68 K C 2.743 179.367 176.600 0.040 0.000 1.048 68 K CA 1.109 57.427 56.287 0.051 0.000 0.948 68 K CB -0.058 32.467 32.500 0.041 0.000 0.742 68 K HN 0.456 nan 8.250 nan 0.000 0.458 69 S N -0.035 115.700 115.700 0.058 0.000 2.547 69 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 69 S C 1.590 176.170 174.600 -0.033 0.000 0.980 69 S CA 0.786 59.001 58.200 0.025 0.000 0.941 69 S CB -0.460 62.776 63.200 0.060 0.000 0.763 69 S HN 0.446 nan 8.310 nan 0.000 0.532 70 G N 1.675 110.464 108.800 -0.018 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.861 175.649 174.900 -0.186 0.000 0.986 70 G CA 1.062 46.122 45.100 -0.067 0.000 0.677 70 G HN 0.640 nan 8.290 nan 0.000 0.532 71 K N -1.320 118.907 120.400 -0.288 0.000 2.167 71 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 71 K C 0.620 176.748 176.600 -0.786 0.000 1.052 71 K CA 0.877 56.811 56.287 -0.589 0.000 0.956 71 K CB 0.132 32.143 32.500 -0.815 0.000 0.735 71 K HN 0.548 nan 8.250 nan 0.000 0.451 72 Y N -0.790 119.399 120.300 -0.185 0.000 2.496 72 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 72 Y C 1.108 176.844 175.900 -0.274 0.000 1.140 72 Y CA -0.872 57.099 58.100 -0.216 0.000 1.166 72 Y CB 0.875 39.297 38.460 -0.063 0.000 1.249 72 Y HN -0.065 nan 8.280 nan 0.000 0.479 73 H N 0.183 119.292 119.070 0.065 0.000 2.547 73 H HA 0.602 5.158 4.556 -0.000 0.000 0.272 73 H C -0.178 175.207 175.328 0.096 0.000 0.971 73 H CA 0.600 56.689 56.048 0.069 0.000 1.245 73 H CB 0.611 30.406 29.762 0.055 0.000 1.440 73 H HN 0.603 nan 8.280 nan 0.000 0.540 74 A N 1.349 124.344 122.820 0.292 0.000 2.555 74 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 74 A C -1.460 176.307 177.584 0.306 0.000 1.060 74 A CA -0.840 51.372 52.037 0.290 0.000 0.710 74 A CB 1.203 20.424 19.000 0.369 0.000 1.282 74 A HN 0.195 nan 8.150 nan 0.000 0.399 75 I N 0.433 121.083 120.570 0.133 0.000 2.433 75 I HA 0.790 4.960 4.170 -0.000 0.000 0.292 75 I C -0.688 175.438 176.117 0.015 0.000 1.001 75 I CA -1.138 60.181 61.300 0.032 0.000 1.119 75 I CB 0.840 38.807 38.000 -0.055 0.000 1.289 75 I HN 0.481 nan 8.210 nan 0.000 0.438 76 V N 6.239 126.151 119.914 -0.003 0.000 2.398 76 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 76 V C -0.290 175.750 176.094 -0.090 0.000 1.026 76 V CA -0.137 62.139 62.300 -0.040 0.000 0.868 76 V CB 1.294 33.098 31.823 -0.031 0.000 0.982 76 V HN 0.993 nan 8.190 nan 0.000 0.443 77 C N 7.622 126.853 119.300 -0.115 0.000 2.303 77 C HA 0.750 5.210 4.460 -0.000 0.000 0.326 77 C C -0.371 174.492 174.990 -0.212 0.000 1.285 77 C CA -1.049 57.876 59.018 -0.154 0.000 1.675 77 C CB 0.167 27.822 27.740 -0.142 0.000 2.289 77 C HN 0.696 nan 8.230 nan 0.000 0.512 78 L N 2.975 124.078 121.223 -0.200 0.000 2.346 78 L HA 0.980 5.320 4.340 -0.000 0.000 0.274 78 L C 0.553 177.323 176.870 -0.167 0.000 1.007 78 L CA 0.509 55.230 54.840 -0.199 0.000 0.818 78 L CB 1.613 43.567 42.059 -0.175 0.000 1.284 78 L HN 1.059 nan 8.230 nan 0.000 0.424 79 G N 0.948 109.654 108.800 -0.157 0.000 2.466 79 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 79 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 79 G C -2.284 172.576 174.900 -0.066 0.000 1.460 79 G CA 0.005 45.056 45.100 -0.082 0.000 0.791 79 G HN 0.766 nan 8.290 nan 0.000 0.505 80 A N -0.776 122.051 122.820 0.013 0.000 2.456 80 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 80 A C -1.244 176.382 177.584 0.070 0.000 1.042 80 A CA -0.239 51.826 52.037 0.046 0.000 0.738 80 A CB 1.824 20.881 19.000 0.096 0.000 1.266 80 A HN 2.150 nan 8.150 nan 0.000 0.407 81 V N 5.075 125.021 119.914 0.053 0.000 2.325 81 V HA 0.616 4.736 4.120 -0.000 0.000 0.280 81 V C -0.290 175.944 176.094 0.233 0.000 1.016 81 V CA -0.388 61.945 62.300 0.055 0.000 0.818 81 V CB 1.149 32.931 31.823 -0.070 0.000 1.019 81 V HN 1.430 nan 8.190 nan 0.000 0.434 82 V N 3.799 123.856 119.914 0.238 0.000 2.583 82 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 82 V C 0.546 176.766 176.094 0.210 0.000 1.051 82 V CA -0.703 61.732 62.300 0.226 0.000 1.010 82 V CB 1.067 32.977 31.823 0.145 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.478 83 K N 3.842 124.199 120.400 -0.071 0.000 2.021 83 K HA 0.243 4.563 4.320 -0.000 0.000 0.238 83 K C 1.298 177.785 176.600 -0.190 0.000 1.149 83 K CA 0.634 56.578 56.287 -0.572 0.000 1.105 83 K CB -0.259 31.608 32.500 -1.055 0.000 1.246 83 K HN 1.024 nan 8.250 nan 0.000 0.307 84 G N 3.210 111.995 108.800 -0.024 0.000 2.454 84 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 84 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 84 G C 0.508 175.398 174.900 -0.016 0.000 1.217 84 G CA 0.922 46.027 45.100 0.009 0.000 0.799 84 G HN 0.627 nan 8.290 nan 0.000 0.538 85 D N -1.348 119.056 120.400 0.006 0.000 2.874 85 D HA 0.081 4.721 4.640 -0.000 0.000 0.165 85 D C 1.132 177.448 176.300 0.026 0.000 1.410 85 D CA 0.672 54.676 54.000 0.007 0.000 1.561 85 D CB -0.473 40.339 40.800 0.021 0.000 1.417 85 D HN 0.347 nan 8.370 nan 0.000 0.196 86 T N -0.073 114.525 114.554 0.073 0.000 2.698 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 86 T C 1.458 176.250 174.700 0.153 0.000 1.007 86 T CA 0.329 62.491 62.100 0.103 0.000 0.980 86 T CB 0.963 69.906 68.868 0.125 0.000 1.036 86 T HN 0.152 nan 8.240 nan 0.000 0.526 87 S N -0.803 114.977 115.700 0.133 0.000 2.537 87 S HA -0.218 4.252 4.470 -0.000 0.000 0.240 87 S C 1.794 176.491 174.600 0.160 0.000 0.981 87 S CA 0.893 59.178 58.200 0.142 0.000 0.948 87 S CB -1.106 62.142 63.200 0.080 0.000 0.759 87 S HN 0.812 nan 8.310 nan 0.000 0.531 88 H N 0.587 119.716 119.070 0.099 0.000 2.357 88 H HA -0.220 4.336 4.556 -0.000 0.000 0.296 88 H C 1.729 177.114 175.328 0.095 0.000 1.108 88 H CA 2.230 58.324 56.048 0.076 0.000 1.273 88 H CB -0.753 29.046 29.762 0.062 0.000 1.367 88 H HN 0.700 nan 8.280 nan 0.000 0.498 89 Y N 2.158 122.547 120.300 0.148 0.000 2.014 89 Y HA -0.325 4.225 4.550 -0.000 0.000 0.272 89 Y C 2.362 178.292 175.900 0.050 0.000 1.164 89 Y CA 2.366 60.515 58.100 0.081 0.000 1.114 89 Y CB -0.685 37.810 38.460 0.058 0.000 0.961 89 Y HN 0.221 nan 8.280 nan 0.000 0.489 90 D N 0.495 120.939 120.400 0.075 0.000 2.127 90 D HA -0.332 4.308 4.640 -0.000 0.000 0.190 90 D C 2.334 178.578 176.300 -0.095 0.000 1.000 90 D CA 1.884 55.849 54.000 -0.059 0.000 0.839 90 D CB -0.996 39.840 40.800 0.061 0.000 0.955 90 D HN 0.533 nan 8.370 nan 0.000 0.446 91 A N 1.197 123.983 122.820 -0.056 0.000 1.882 91 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 91 A C 2.689 180.257 177.584 -0.027 0.000 1.253 91 A CA 2.803 54.798 52.037 -0.069 0.000 0.664 91 A CB -1.177 17.712 19.000 -0.184 0.000 0.838 91 A HN 0.173 nan 8.150 nan 0.000 0.460 92 V N -0.507 119.397 119.914 -0.018 0.000 2.220 92 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 92 V C 2.561 178.621 176.094 -0.057 0.000 1.049 92 V CA 2.175 64.501 62.300 0.044 0.000 1.003 92 V CB -1.184 30.654 31.823 0.024 0.000 0.634 92 V HN 0.408 nan 8.190 nan 0.000 0.444 93 V N 0.955 120.762 119.914 -0.177 0.000 2.277 93 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 93 V C 2.337 178.370 176.094 -0.102 0.000 1.067 93 V CA 2.540 64.721 62.300 -0.199 0.000 1.047 93 V CB -1.017 30.542 31.823 -0.440 0.000 0.649 93 V HN 0.610 nan 8.190 nan 0.000 0.447 94 N N 0.192 118.825 118.700 -0.110 0.000 2.028 94 N HA -0.132 4.608 4.740 -0.000 0.000 0.194 94 N C 2.093 177.546 175.510 -0.096 0.000 1.050 94 N CA 1.895 54.891 53.050 -0.090 0.000 0.848 94 N CB -0.705 37.738 38.487 -0.074 0.000 1.038 94 N HN 0.451 nan 8.380 nan 0.000 0.423 95 S N 1.416 117.041 115.700 -0.125 0.000 2.372 95 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 95 S C 2.141 176.592 174.600 -0.248 0.000 1.044 95 S CA 1.448 59.487 58.200 -0.268 0.000 1.050 95 S CB -0.548 62.340 63.200 -0.519 0.000 0.901 95 S HN 0.545 nan 8.310 nan 0.000 0.447 96 A N 1.320 124.051 122.820 -0.149 0.000 1.842 96 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 96 A C 2.330 179.979 177.584 0.109 0.000 1.206 96 A CA 2.356 54.366 52.037 -0.045 0.000 0.630 96 A CB -1.566 17.434 19.000 0.001 0.000 0.839 96 A HN 0.491 nan 8.150 nan 0.000 0.447 97 S N -0.747 115.089 115.700 0.228 0.000 2.377 97 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 97 S C 2.375 176.975 174.600 -0.001 0.000 1.042 97 S CA 2.526 60.824 58.200 0.163 0.000 1.086 97 S CB -0.765 62.329 63.200 -0.178 0.000 0.995 97 S HN 0.770 nan 8.310 nan 0.000 0.428 98 S N 0.330 115.993 115.700 -0.062 0.000 2.372 98 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 98 S C 2.016 176.583 174.600 -0.055 0.000 1.044 98 S CA 2.077 60.233 58.200 -0.073 0.000 1.050 98 S CB -1.448 61.700 63.200 -0.087 0.000 0.901 98 S HN 0.761 nan 8.310 nan 0.000 0.447 99 G N 0.957 109.712 108.800 -0.074 0.000 2.514 99 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 99 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 99 G C 1.535 176.427 174.900 -0.015 0.000 1.198 99 G CA 1.300 46.358 45.100 -0.071 0.000 0.780 99 G HN 0.495 nan 8.290 nan 0.000 0.565 100 V N 0.676 120.611 119.914 0.034 0.000 2.324 100 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 100 V C 2.719 178.844 176.094 0.052 0.000 1.060 100 V CA 1.791 64.134 62.300 0.072 0.000 1.042 100 V CB -0.578 31.368 31.823 0.204 0.000 0.650 100 V HN 0.334 nan 8.190 nan 0.000 0.450 101 L N 0.205 121.444 121.223 0.028 0.000 1.948 101 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 101 L C 2.642 179.514 176.870 0.004 0.000 1.074 101 L CA 2.438 57.277 54.840 -0.002 0.000 0.753 101 L CB -1.012 41.023 42.059 -0.040 0.000 0.888 101 L HN 0.305 nan 8.230 nan 0.000 0.432 102 S N -0.038 115.659 115.700 -0.006 0.000 2.381 102 S HA -0.339 4.131 4.470 -0.000 0.000 0.230 102 S C 2.041 176.649 174.600 0.012 0.000 1.052 102 S CA 1.571 59.770 58.200 -0.001 0.000 1.068 102 S CB -0.985 62.207 63.200 -0.013 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.657 124.485 122.820 0.013 0.000 1.849 103 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 103 A C 2.440 180.046 177.584 0.037 0.000 1.202 103 A CA 2.124 54.175 52.037 0.022 0.000 0.629 103 A CB -1.747 17.264 19.000 0.018 0.000 0.834 103 A HN 0.553 nan 8.150 nan 0.000 0.447 104 G N -0.322 108.501 108.800 0.039 0.000 2.529 104 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 104 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 104 G C 1.432 176.374 174.900 0.069 0.000 1.177 104 G CA 1.309 46.440 45.100 0.052 0.000 0.773 104 G HN 0.339 nan 8.290 nan 0.000 0.573 105 L N 1.002 122.257 121.223 0.054 0.000 1.976 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 105 L C 2.694 179.598 176.870 0.057 0.000 1.071 105 L CA 1.716 56.590 54.840 0.057 0.000 0.746 105 L CB -1.518 40.561 42.059 0.035 0.000 0.890 105 L HN 0.215 nan 8.230 nan 0.000 0.432 106 N N 0.177 118.903 118.700 0.043 0.000 2.120 106 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 106 N C 1.994 177.534 175.510 0.050 0.000 1.024 106 N CA 1.667 54.740 53.050 0.040 0.000 0.852 106 N CB -0.392 38.112 38.487 0.029 0.000 1.003 106 N HN 0.432 nan 8.380 nan 0.000 0.424 107 S N -0.959 114.777 115.700 0.059 0.000 2.461 107 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 107 S C 1.603 176.261 174.600 0.096 0.000 1.005 107 S CA 0.782 59.024 58.200 0.070 0.000 0.942 107 S CB -0.268 62.975 63.200 0.072 0.000 0.776 107 S HN 0.462 nan 8.310 nan 0.000 0.514 108 G N 0.345 109.215 108.800 0.116 0.000 2.155 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 108 G C -0.008 175.046 174.900 0.256 0.000 0.983 108 G CA 0.272 45.476 45.100 0.174 0.000 0.676 108 G HN 0.863 nan 8.290 nan 0.000 0.528 109 V N 0.454 120.474 119.914 0.177 0.000 2.495 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 109 V C -1.997 174.138 176.094 0.068 0.000 1.031 109 V CA -2.103 60.287 62.300 0.149 0.000 0.871 109 V CB 2.103 33.998 31.823 0.121 0.000 0.988 109 V HN 0.033 nan 8.190 nan 0.000 0.432 110 P HA 0.126 nan 4.420 nan 0.000 0.262 110 P C -0.785 176.504 177.300 -0.018 0.000 1.199 110 P CA 0.087 63.125 63.100 -0.104 0.000 0.763 110 P CB 0.067 31.599 31.700 -0.281 0.000 0.790 111 C N 4.752 124.052 119.300 -0.000 0.000 2.293 111 C HA 0.306 4.766 4.460 -0.000 0.000 0.323 111 C C 0.304 175.304 174.990 0.017 0.000 1.240 111 C CA -0.750 58.276 59.018 0.013 0.000 1.497 111 C CB 0.439 28.193 27.740 0.024 0.000 2.171 111 C HN 0.318 nan 8.230 nan 0.000 0.465 112 V N 3.564 123.477 119.914 -0.001 0.000 2.488 112 V HA 0.093 4.213 4.120 -0.000 0.000 0.277 112 V C 0.093 176.201 176.094 0.024 0.000 1.046 112 V CA -0.024 62.276 62.300 0.001 0.000 0.986 112 V CB 0.476 32.269 31.823 -0.049 0.000 0.989 112 V HN 0.776 nan 8.190 nan 0.000 0.475 113 F N 4.824 124.732 119.950 -0.070 0.000 2.619 113 F HA 0.522 5.049 4.527 -0.000 0.000 0.350 113 F C 1.100 176.859 175.800 -0.068 0.000 1.259 113 F CA -0.501 57.459 58.000 -0.066 0.000 1.204 113 F CB 0.099 39.062 39.000 -0.062 0.000 1.556 113 F HN 0.521 nan 8.300 nan 0.000 0.650 114 G N 5.347 113.970 108.800 -0.296 0.000 4.198 114 G HA2 0.404 4.364 3.960 -0.000 0.000 0.282 114 G HA3 0.404 4.364 3.960 -0.000 0.000 0.282 114 G C -1.161 173.521 174.900 -0.363 0.000 1.262 114 G CA -0.189 44.766 45.100 -0.242 0.000 1.473 114 G HN 0.504 nan 8.290 nan 0.000 0.624 115 V N 1.416 120.953 119.914 -0.628 0.000 2.487 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 115 V C -0.301 175.659 176.094 -0.223 0.000 1.028 115 V CA -1.112 60.883 62.300 -0.508 0.000 0.860 115 V CB 1.480 32.861 31.823 -0.735 0.000 0.991 115 V HN 0.234 nan 8.190 nan 0.000 0.427 116 L N 5.872 127.045 121.223 -0.083 0.000 2.397 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 116 L C 0.796 177.708 176.870 0.070 0.000 1.148 116 L CA 0.263 55.118 54.840 0.024 0.000 0.825 116 L CB 1.489 43.571 42.059 0.039 0.000 1.117 116 L HN 0.926 nan 8.230 nan 0.000 0.456 117 T N -1.920 112.711 114.554 0.128 0.000 3.697 117 T HA 0.279 4.629 4.350 -0.000 0.000 0.260 117 T C -0.002 174.848 174.700 0.250 0.000 0.998 117 T CA -0.616 61.591 62.100 0.179 0.000 1.128 117 T CB -0.337 68.613 68.868 0.136 0.000 1.082 117 T HN 0.434 nan 8.240 nan 0.000 0.541 118 C N 1.345 120.758 119.300 0.188 0.000 2.470 118 C HA 0.397 4.857 4.460 -0.000 0.000 0.350 118 C C 1.730 176.792 174.990 0.120 0.000 1.341 118 C CA -0.410 58.690 59.018 0.137 0.000 2.440 118 C CB 0.858 28.650 27.740 0.088 0.000 2.295 118 C HN 0.632 nan 8.230 nan 0.000 0.645 119 D N 0.770 121.186 120.400 0.026 0.000 2.178 119 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 119 D C 0.307 176.584 176.300 -0.039 0.000 0.992 119 D CA 1.207 55.162 54.000 -0.075 0.000 0.895 119 D CB -0.419 40.327 40.800 -0.091 0.000 1.031 119 D HN 0.769 nan 8.370 nan 0.000 0.453 120 N N -0.079 118.612 118.700 -0.015 0.000 2.508 120 N HA 0.094 4.834 4.740 -0.000 0.000 0.285 120 N C 0.715 176.238 175.510 0.021 0.000 1.144 120 N CA -0.433 52.615 53.050 -0.004 0.000 0.978 120 N CB 1.230 39.710 38.487 -0.011 0.000 1.180 120 N HN -0.189 nan 8.380 nan 0.000 0.484 121 M N 0.844 120.456 119.600 0.020 0.000 2.089 121 M HA -0.211 4.269 4.480 -0.000 0.000 0.257 121 M C 1.298 177.617 176.300 0.032 0.000 1.071 121 M CA 1.892 57.209 55.300 0.029 0.000 1.096 121 M CB -1.112 31.483 32.600 -0.009 0.000 1.330 121 M HN 0.899 nan 8.290 nan 0.000 0.403 122 D N -1.108 119.301 120.400 0.014 0.000 2.133 122 D HA -0.252 4.388 4.640 -0.000 0.000 0.192 122 D C 1.884 178.204 176.300 0.033 0.000 1.001 122 D CA 2.094 56.106 54.000 0.020 0.000 0.844 122 D CB -0.117 40.688 40.800 0.008 0.000 0.944 122 D HN 0.670 nan 8.370 nan 0.000 0.447 123 Q N -0.059 119.759 119.800 0.030 0.000 2.112 123 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 123 Q C 2.342 178.370 176.000 0.046 0.000 0.987 123 Q CA 1.586 57.410 55.803 0.034 0.000 0.858 123 Q CB -0.289 28.469 28.738 0.033 0.000 0.905 123 Q HN 0.401 nan 8.270 nan 0.000 0.420 124 A N 1.394 124.249 122.820 0.059 0.000 1.851 124 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 124 A C 2.047 179.675 177.584 0.075 0.000 1.195 124 A CA 1.537 53.617 52.037 0.072 0.000 0.622 124 A CB -0.748 18.308 19.000 0.093 0.000 0.831 124 A HN 0.311 nan 8.150 nan 0.000 0.444 125 I N 0.990 121.614 120.570 0.090 0.000 2.229 125 I HA -0.302 3.868 4.170 -0.000 0.000 0.250 125 I C 1.950 178.109 176.117 0.069 0.000 1.096 125 I CA 1.599 62.963 61.300 0.107 0.000 1.358 125 I CB -1.792 36.276 38.000 0.113 0.000 1.047 125 I HN 0.401 nan 8.210 nan 0.000 0.422 126 N N 0.697 119.427 118.700 0.051 0.000 2.244 126 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 126 N C 1.799 177.324 175.510 0.025 0.000 1.016 126 N CA 0.780 53.850 53.050 0.034 0.000 0.866 126 N CB -0.064 38.439 38.487 0.027 0.000 0.980 126 N HN 0.348 nan 8.380 nan 0.000 0.430 127 R N 0.906 121.422 120.500 0.027 0.000 2.236 127 R HA 0.114 4.454 4.340 -0.000 0.000 0.208 127 R C 0.672 176.975 176.300 0.006 0.000 1.036 127 R CA 0.043 56.152 56.100 0.015 0.000 1.001 127 R CB -0.340 29.972 30.300 0.021 0.000 0.896 127 R HN 0.058 nan 8.270 nan 0.000 0.464 128 A N 0.378 123.208 122.820 0.018 0.000 3.258 128 A HA 0.481 4.801 4.320 -0.000 0.000 0.275 128 A C 0.741 178.325 177.584 -0.000 0.000 1.452 128 A CA 0.257 52.297 52.037 0.006 0.000 1.120 128 A CB -0.502 18.513 19.000 0.026 0.000 1.107 128 A HN 0.337 nan 8.150 nan 0.000 0.651 129 G N -1.078 107.718 108.800 -0.007 0.000 2.130 129 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 129 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 129 G C 0.640 175.542 174.900 0.004 0.000 0.999 129 G CA 0.202 45.297 45.100 -0.008 0.000 0.686 129 G HN 1.374 nan 8.290 nan 0.000 0.515 130 G N -0.215 108.592 108.800 0.011 0.000 2.736 130 G HA2 0.609 4.569 3.960 -0.000 0.000 0.229 130 G HA3 0.609 4.569 3.960 -0.000 0.000 0.229 130 G C 1.006 175.912 174.900 0.010 0.000 1.380 130 G CA 0.148 45.258 45.100 0.017 0.000 1.040 130 G HN 0.790 nan 8.290 nan 0.000 0.568 131 K N -1.074 119.333 120.400 0.011 0.000 2.574 131 K HA 0.270 4.590 4.320 -0.000 0.000 0.193 131 K C 1.325 177.928 176.600 0.005 0.000 1.035 131 K CA 1.107 57.398 56.287 0.007 0.000 0.982 131 K CB 0.177 32.681 32.500 0.008 0.000 0.795 131 K HN 0.263 nan 8.250 nan 0.000 0.491 132 A N 1.113 123.937 122.820 0.006 0.000 2.387 132 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 132 A C 0.924 178.506 177.584 -0.004 0.000 1.253 132 A CA 0.160 52.199 52.037 0.003 0.000 0.894 132 A CB -0.176 18.829 19.000 0.009 0.000 0.963 132 A HN 0.552 nan 8.150 nan 0.000 0.508 133 G N 0.082 108.878 108.800 -0.007 0.000 2.527 133 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 133 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 133 G C -0.505 174.382 174.900 -0.021 0.000 1.291 133 G CA -0.042 45.048 45.100 -0.017 0.000 0.904 133 G HN 0.964 nan 8.290 nan 0.000 0.577 134 N N 0.127 118.804 118.700 -0.037 0.000 2.558 134 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 134 N C 0.817 176.286 175.510 -0.068 0.000 1.112 134 N CA -0.174 52.847 53.050 -0.047 0.000 0.857 134 N CB 1.613 40.066 38.487 -0.056 0.000 1.376 134 N HN 0.733 nan 8.380 nan 0.000 0.526 135 K N 2.102 122.468 120.400 -0.057 0.000 2.063 135 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 135 K C 1.634 178.168 176.600 -0.110 0.000 1.048 135 K CA 1.859 58.103 56.287 -0.071 0.000 0.928 135 K CB -0.218 32.251 32.500 -0.051 0.000 0.713 135 K HN 0.650 nan 8.250 nan 0.000 0.442 136 G N 0.681 109.414 108.800 -0.112 0.000 2.586 136 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 136 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 136 G C 1.549 176.327 174.900 -0.204 0.000 1.216 136 G CA 1.431 46.443 45.100 -0.147 0.000 0.786 136 G HN 0.465 nan 8.290 nan 0.000 0.583 137 A N 0.864 123.570 122.820 -0.191 0.000 1.873 137 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 137 A C 2.188 179.601 177.584 -0.286 0.000 1.193 137 A CA 2.279 54.169 52.037 -0.245 0.000 0.629 137 A CB -0.660 18.238 19.000 -0.170 0.000 0.826 137 A HN 0.520 nan 8.150 nan 0.000 0.447 138 E N -0.054 120.021 120.200 -0.208 0.000 2.070 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 138 E C 2.348 178.807 176.600 -0.234 0.000 1.004 138 E CA 1.610 57.891 56.400 -0.198 0.000 0.805 138 E CB -0.257 29.365 29.700 -0.129 0.000 0.744 138 E HN 0.617 nan 8.360 nan 0.000 0.451 139 S N 0.801 116.371 115.700 -0.218 0.000 2.359 139 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 139 S C 2.137 176.546 174.600 -0.319 0.000 1.035 139 S CA 1.045 59.116 58.200 -0.216 0.000 1.018 139 S CB -0.374 62.718 63.200 -0.180 0.000 0.876 139 S HN 0.430 nan 8.310 nan 0.000 0.448 140 A N 2.393 124.925 122.820 -0.480 0.000 1.851 140 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 140 A C 2.113 179.254 177.584 -0.738 0.000 1.195 140 A CA 1.427 52.945 52.037 -0.865 0.000 0.622 140 A CB -1.020 17.171 19.000 -1.349 0.000 0.831 140 A HN 0.409 nan 8.150 nan 0.000 0.444 141 L N 0.032 120.878 121.223 -0.630 0.000 2.021 141 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 141 L C 2.448 179.087 176.870 -0.385 0.000 1.074 141 L CA 2.942 57.445 54.840 -0.561 0.000 0.760 141 L CB -1.725 40.037 42.059 -0.495 0.000 0.889 141 L HN 0.454 nan 8.230 nan 0.000 0.433 142 T N 0.385 114.757 114.554 -0.304 0.000 2.720 142 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 142 T C 1.953 176.533 174.700 -0.199 0.000 1.037 142 T CA 1.495 63.466 62.100 -0.215 0.000 1.144 142 T CB -0.325 68.444 68.868 -0.165 0.000 0.864 142 T HN 0.570 nan 8.240 nan 0.000 0.444 143 A N 1.356 124.043 122.820 -0.223 0.000 1.873 143 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 143 A C 2.240 179.767 177.584 -0.095 0.000 1.193 143 A CA 1.658 53.610 52.037 -0.142 0.000 0.629 143 A CB -0.957 17.938 19.000 -0.176 0.000 0.826 143 A HN 0.537 nan 8.150 nan 0.000 0.447 144 I N -0.894 119.532 120.570 -0.240 0.000 2.052 144 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 144 I C 2.637 178.681 176.117 -0.122 0.000 1.046 144 I CA 2.157 63.390 61.300 -0.112 0.000 1.308 144 I CB -0.620 37.281 38.000 -0.165 0.000 1.031 144 I HN 0.578 nan 8.210 nan 0.000 0.395 145 E N 0.554 120.667 120.200 -0.146 0.000 2.114 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 145 E C 2.335 178.857 176.600 -0.129 0.000 1.008 145 E CA 1.696 58.019 56.400 -0.128 0.000 0.810 145 E CB 0.050 29.669 29.700 -0.136 0.000 0.739 145 E HN 0.284 nan 8.360 nan 0.000 0.456 146 M N 0.285 119.794 119.600 -0.152 0.000 2.086 146 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 146 M C 2.439 178.589 176.300 -0.250 0.000 1.067 146 M CA 1.582 56.748 55.300 -0.224 0.000 1.116 146 M CB -1.367 31.064 32.600 -0.282 0.000 1.348 146 M HN 0.260 nan 8.290 nan 0.000 0.407 147 A N -0.110 122.603 122.820 -0.179 0.000 1.849 147 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 147 A C 2.480 179.992 177.584 -0.120 0.000 1.202 147 A CA 2.885 54.828 52.037 -0.156 0.000 0.629 147 A CB -1.387 17.458 19.000 -0.258 0.000 0.834 147 A HN 0.512 nan 8.150 nan 0.000 0.447 148 S N -0.676 114.831 115.700 -0.321 0.000 2.372 148 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 148 S C 1.980 176.705 174.600 0.208 0.000 1.044 148 S CA 1.946 60.119 58.200 -0.045 0.000 1.050 148 S CB -0.644 62.547 63.200 -0.014 0.000 0.901 148 S HN 0.635 nan 8.310 nan 0.000 0.447 149 L N 0.589 121.898 121.223 0.143 0.000 2.013 149 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 149 L C 2.054 179.361 176.870 0.728 0.000 1.073 149 L CA 2.095 57.100 54.840 0.276 0.000 0.753 149 L CB -0.938 41.249 42.059 0.213 0.000 0.890 149 L HN 0.343 nan 8.230 nan 0.000 0.432 150 F N 0.005 120.165 119.950 0.350 0.000 2.202 150 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 150 F C 1.287 177.195 175.800 0.180 0.000 1.082 150 F CA 0.735 58.947 58.000 0.352 0.000 1.313 150 F CB -0.670 38.481 39.000 0.252 0.000 1.024 150 F HN 0.205 nan 8.300 nan 0.000 0.495 151 E N -0.727 119.734 120.200 0.435 0.000 2.731 151 E HA 0.175 4.525 4.350 -0.000 0.000 0.220 151 E C 0.709 177.537 176.600 0.381 0.000 1.087 151 E CA 0.028 56.619 56.400 0.318 0.000 1.020 151 E CB -0.198 29.714 29.700 0.353 0.000 1.339 151 E HN 0.311 nan 8.360 nan 0.000 0.444 152 H N -0.202 118.974 119.070 0.178 0.000 1.798 152 H HA -0.113 4.443 4.556 -0.000 0.000 0.115 152 H C 0.667 176.093 175.328 0.162 0.000 0.982 152 H CA 1.163 57.336 56.048 0.208 0.000 0.416 152 H CB 0.016 29.966 29.762 0.315 0.000 0.316 152 H HN 0.426 nan 8.280 nan 0.000 0.209 153 H N 1.904 121.140 119.070 0.277 0.000 2.379 153 H HA 0.302 4.858 4.556 -0.000 0.000 0.308 153 H C 2.272 177.609 175.328 0.015 0.000 1.047 153 H CA 1.836 57.948 56.048 0.107 0.000 1.371 153 H CB -0.132 29.793 29.762 0.272 0.000 1.449 153 H HN 0.143 nan 8.280 nan 0.000 0.564 154 L N 0.078 120.613 121.223 -1.146 0.000 3.437 154 L HA -0.413 3.927 4.340 -0.000 0.000 0.069 154 L C -0.204 176.145 176.870 -0.869 0.000 4.438 154 L CA 3.123 57.416 54.840 -0.910 0.000 0.479 154 L CB -1.568 40.298 42.059 -0.322 0.000 3.549 154 L HN 0.768 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.163 120.400 -0.395 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 155 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543