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 3bsy_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG ASGHGLVCED VAKNMGYKEC IFLDDFKGMK FESTLPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ DEKGVFVGVP AKRM 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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 R N 1.540 122.014 120.500 -0.044 0.000 2.643 3 R HA 0.520 4.869 4.340 0.015 0.000 0.270 3 R C 0.665 176.949 176.300 -0.026 0.000 1.061 3 R CA 0.667 56.737 56.100 -0.050 0.000 1.107 3 R CB -1.222 28.890 30.300 -0.313 0.000 0.999 3 R HN 1.462 nan 8.270 nan 0.000 0.460 4 T N -1.509 113.109 114.554 0.107 0.000 2.813 4 T HA 0.425 4.784 4.350 0.015 0.000 0.297 4 T C 1.644 176.345 174.700 0.002 0.000 1.036 4 T CA 0.170 62.317 62.100 0.079 0.000 1.044 4 T CB 1.045 70.004 68.868 0.153 0.000 0.993 4 T HN 0.884 nan 8.240 nan 0.000 0.535 5 E N 0.991 121.134 120.200 -0.095 0.000 2.150 5 E HA -0.013 4.345 4.350 0.015 0.000 0.193 5 E C 0.871 177.387 176.600 -0.141 0.000 0.985 5 E CA 1.058 57.380 56.400 -0.130 0.000 0.814 5 E CB -0.395 29.214 29.700 -0.152 0.000 0.752 5 E HN 0.774 nan 8.360 nan 0.000 0.466 6 K N -1.142 119.048 120.400 -0.349 0.000 2.208 6 K HA 0.751 5.079 4.320 0.015 0.000 0.247 6 K C -0.866 175.484 176.600 -0.417 0.000 0.953 6 K CA -0.664 55.326 56.287 -0.494 0.000 0.837 6 K CB 2.584 34.483 32.500 -1.002 0.000 1.131 6 K HN 0.294 nan 8.250 nan 0.000 0.431 7 I N 1.506 121.761 120.570 -0.525 0.000 2.582 7 I HA 0.300 4.479 4.170 0.015 0.000 0.292 7 I C -1.487 174.253 176.117 -0.628 0.000 1.066 7 I CA -0.946 59.991 61.300 -0.605 0.000 1.053 7 I CB 1.159 38.568 38.000 -0.985 0.000 1.241 7 I HN 0.505 nan 8.210 nan 0.000 0.421 8 Y N 7.178 127.165 120.300 -0.522 0.000 2.350 8 Y HA 0.449 5.007 4.550 0.014 0.000 0.340 8 Y C 0.023 175.611 175.900 -0.521 0.000 1.006 8 Y CA -0.309 57.391 58.100 -0.667 0.000 1.166 8 Y CB 0.925 38.579 38.460 -1.343 0.000 1.168 8 Y HN 0.298 nan 8.280 nan 0.000 0.502 9 I N 4.788 125.213 120.570 -0.241 0.000 2.354 9 I HA 0.121 4.300 4.170 0.015 0.000 0.286 9 I C -0.912 175.268 176.117 0.104 0.000 1.007 9 I CA -0.889 60.354 61.300 -0.096 0.000 1.167 9 I CB 0.811 38.605 38.000 -0.344 0.000 1.320 9 I HN 0.536 nan 8.210 nan 0.000 0.458 10 Y N 6.110 126.495 120.300 0.141 0.000 2.452 10 Y HA 0.549 5.107 4.550 0.014 0.000 0.348 10 Y C 0.638 176.657 175.900 0.199 0.000 0.985 10 Y CA 0.003 58.202 58.100 0.165 0.000 1.214 10 Y CB 0.764 39.294 38.460 0.115 0.000 1.136 10 Y HN 0.688 nan 8.280 nan 0.000 0.523 11 G N 4.263 112.999 108.800 -0.107 0.000 2.344 11 G HA2 0.167 4.136 3.960 0.015 0.000 0.252 11 G HA3 0.167 4.136 3.960 0.015 0.000 0.252 11 G C -0.532 174.431 174.900 0.106 0.000 1.415 11 G CA -0.458 44.692 45.100 0.083 0.000 1.224 11 G HN 1.062 nan 8.290 nan 0.000 0.616 12 A N 1.181 123.964 122.820 -0.061 0.000 3.135 12 A HA 0.716 5.045 4.320 0.015 0.000 0.253 12 A C 1.173 178.619 177.584 -0.230 0.000 1.638 12 A CA 0.876 52.763 52.037 -0.251 0.000 1.295 12 A CB -0.544 18.333 19.000 -0.206 0.000 1.106 12 A HN 2.128 nan 8.150 nan 0.000 0.648 13 S N -1.690 113.925 115.700 -0.142 0.000 2.851 13 S HA 0.702 5.181 4.470 0.015 0.000 0.317 13 S C 1.300 175.881 174.600 -0.033 0.000 1.144 13 S CA 0.007 58.175 58.200 -0.055 0.000 0.862 13 S CB 0.667 63.890 63.200 0.038 0.000 1.259 13 S HN 0.676 nan 8.310 nan 0.000 0.564 14 G N 0.407 109.221 108.800 0.024 0.000 2.459 14 G HA2 -0.271 3.697 3.960 0.015 0.000 0.217 14 G HA3 -0.271 3.697 3.960 0.015 0.000 0.217 14 G C 1.287 176.256 174.900 0.115 0.000 1.183 14 G CA 1.590 46.722 45.100 0.053 0.000 0.776 14 G HN 0.923 nan 8.290 nan 0.000 0.552 15 H N 0.905 120.013 119.070 0.063 0.000 2.390 15 H HA -0.043 4.520 4.556 0.011 0.000 0.298 15 H C 2.698 178.113 175.328 0.145 0.000 1.106 15 H CA 1.927 58.035 56.048 0.100 0.000 1.297 15 H CB -0.619 29.204 29.762 0.103 0.000 1.375 15 H HN 0.261 nan 8.280 nan 0.000 0.509 16 G N 0.250 109.143 108.800 0.155 0.000 2.440 16 G HA2 -0.243 3.726 3.960 0.015 0.000 0.218 16 G HA3 -0.243 3.726 3.960 0.015 0.000 0.218 16 G C 1.784 176.849 174.900 0.274 0.000 1.154 16 G CA 1.005 46.264 45.100 0.265 0.000 0.767 16 G HN 0.425 nan 8.290 nan 0.000 0.552 17 L N 0.682 121.959 121.223 0.090 0.000 2.012 17 L HA -0.123 4.226 4.340 0.015 0.000 0.210 17 L C 3.160 180.075 176.870 0.075 0.000 1.073 17 L CA 1.445 56.339 54.840 0.090 0.000 0.748 17 L CB -0.707 41.357 42.059 0.009 0.000 0.891 17 L HN 0.288 nan 8.230 nan 0.000 0.431 18 V N -3.736 116.192 119.914 0.022 0.000 2.427 18 V HA -0.228 3.901 4.120 0.015 0.000 0.248 18 V C 2.384 178.439 176.094 -0.064 0.000 1.051 18 V CA 1.540 63.830 62.300 -0.016 0.000 1.048 18 V CB -0.927 30.891 31.823 -0.009 0.000 0.666 18 V HN 0.479 nan 8.190 nan 0.000 0.456 19 C N 0.588 119.819 119.300 -0.116 0.000 2.429 19 C HA -0.130 4.339 4.460 0.015 0.000 0.277 19 C C 2.745 177.649 174.990 -0.145 0.000 1.262 19 C CA 1.714 60.624 59.018 -0.180 0.000 1.733 19 C CB -1.157 26.498 27.740 -0.142 0.000 2.010 19 C HN 0.803 nan 8.230 nan 0.000 0.483 20 E N 0.961 121.141 120.200 -0.033 0.000 2.085 20 E HA -0.251 4.108 4.350 0.015 0.000 0.194 20 E C 1.469 178.047 176.600 -0.037 0.000 0.994 20 E CA 1.638 58.009 56.400 -0.049 0.000 0.801 20 E CB -0.147 29.621 29.700 0.115 0.000 0.743 20 E HN 0.523 nan 8.360 nan 0.000 0.453 21 D N -0.124 120.275 120.400 -0.002 0.000 2.123 21 D HA -0.145 4.504 4.640 0.015 0.000 0.196 21 D C 2.042 178.353 176.300 0.017 0.000 0.992 21 D CA 1.098 55.105 54.000 0.011 0.000 0.833 21 D CB -0.146 40.667 40.800 0.021 0.000 0.954 21 D HN 0.119 nan 8.370 nan 0.000 0.455 22 V N 1.341 121.251 119.914 -0.006 0.000 2.295 22 V HA -0.228 3.901 4.120 0.015 0.000 0.246 22 V C 2.552 178.617 176.094 -0.047 0.000 1.049 22 V CA 1.756 64.059 62.300 0.005 0.000 1.024 22 V CB -0.874 30.913 31.823 -0.060 0.000 0.648 22 V HN 0.176 nan 8.190 nan 0.000 0.447 23 A N 0.418 123.182 122.820 -0.093 0.000 1.908 23 A HA -0.259 4.069 4.320 0.015 0.000 0.218 23 A C 2.483 180.124 177.584 0.095 0.000 1.181 23 A CA 2.914 54.945 52.037 -0.010 0.000 0.627 23 A CB -0.797 18.065 19.000 -0.230 0.000 0.818 23 A HN 0.544 nan 8.150 nan 0.000 0.445 24 K N 0.383 120.789 120.400 0.010 0.000 2.097 24 K HA -0.170 4.158 4.320 0.015 0.000 0.206 24 K C 1.854 178.438 176.600 -0.028 0.000 1.049 24 K CA 1.739 58.028 56.287 0.003 0.000 0.933 24 K CB -1.283 31.212 32.500 -0.009 0.000 0.717 24 K HN 0.721 nan 8.250 nan 0.000 0.442 25 N N -0.066 118.604 118.700 -0.051 0.000 2.149 25 N HA -0.143 4.606 4.740 0.015 0.000 0.188 25 N C 1.890 177.306 175.510 -0.157 0.000 1.019 25 N CA 1.785 54.752 53.050 -0.139 0.000 0.857 25 N CB -0.139 38.182 38.487 -0.276 0.000 0.997 25 N HN 0.549 nan 8.380 nan 0.000 0.426 26 M N -0.859 118.678 119.600 -0.105 0.000 2.476 26 M HA 0.015 4.504 4.480 0.015 0.000 0.262 26 M C 1.307 177.504 176.300 -0.171 0.000 1.079 26 M CA 1.265 56.495 55.300 -0.116 0.000 1.104 26 M CB 0.263 32.841 32.600 -0.038 0.000 1.409 26 M HN 0.440 nan 8.290 nan 0.000 0.467 27 G N -1.009 107.707 108.800 -0.139 0.000 2.205 27 G HA2 -0.199 3.769 3.960 0.015 0.000 0.180 27 G HA3 -0.199 3.769 3.960 0.015 0.000 0.180 27 G C -0.302 174.482 174.900 -0.193 0.000 1.004 27 G CA -0.756 44.240 45.100 -0.173 0.000 0.670 27 G HN 0.342 nan 8.290 nan 0.000 0.496 28 Y N 1.217 121.448 120.300 -0.116 0.000 2.717 28 Y HA 0.352 4.910 4.550 0.014 0.000 0.330 28 Y C 1.920 177.739 175.900 -0.134 0.000 1.217 28 Y CA 1.437 59.455 58.100 -0.136 0.000 1.506 28 Y CB 0.686 39.050 38.460 -0.160 0.000 1.268 28 Y HN 0.330 nan 8.280 nan 0.000 0.561 29 K N 2.682 123.085 120.400 0.005 0.000 2.137 29 K HA 0.030 4.359 4.320 0.015 0.000 0.202 29 K C 0.434 176.998 176.600 -0.060 0.000 1.052 29 K CA 1.575 57.835 56.287 -0.045 0.000 0.961 29 K CB 0.068 32.525 32.500 -0.072 0.000 0.741 29 K HN 0.777 nan 8.250 nan 0.000 0.452 30 E N -0.780 119.364 120.200 -0.092 0.000 2.275 30 E HA 0.434 4.793 4.350 0.015 0.000 0.270 30 E C -1.793 174.672 176.600 -0.225 0.000 0.882 30 E CA -0.882 55.433 56.400 -0.143 0.000 0.758 30 E CB 2.106 31.707 29.700 -0.165 0.000 1.195 30 E HN 0.340 nan 8.360 nan 0.000 0.419 31 C N 4.976 124.130 119.300 -0.243 0.000 2.351 31 C HA 0.580 5.049 4.460 0.015 0.000 0.326 31 C C -0.087 174.675 174.990 -0.381 0.000 1.272 31 C CA -0.599 58.184 59.018 -0.392 0.000 1.650 31 C CB -0.241 27.230 27.740 -0.448 0.000 2.257 31 C HN 0.589 nan 8.230 nan 0.000 0.505 32 I N 3.361 123.681 120.570 -0.418 0.000 2.382 32 I HA 0.327 4.505 4.170 0.015 0.000 0.286 32 I C -0.584 175.416 176.117 -0.195 0.000 1.002 32 I CA -0.138 61.038 61.300 -0.207 0.000 1.135 32 I CB 0.714 38.651 38.000 -0.105 0.000 1.288 32 I HN 0.469 nan 8.210 nan 0.000 0.448 33 F N 6.554 126.506 119.950 0.004 0.000 2.443 33 F HA 0.401 4.936 4.527 0.013 0.000 0.353 33 F C 0.207 175.995 175.800 -0.019 0.000 1.101 33 F CA -0.046 57.943 58.000 -0.018 0.000 1.226 33 F CB 0.666 39.640 39.000 -0.043 0.000 1.140 33 F HN 0.172 nan 8.300 nan 0.000 0.557 34 L N 3.331 124.615 121.223 0.102 0.000 2.346 34 L HA 0.579 4.927 4.340 0.015 0.000 0.274 34 L C -0.877 175.756 176.870 -0.396 0.000 1.007 34 L CA -0.719 54.099 54.840 -0.038 0.000 0.818 34 L CB 2.018 44.136 42.059 0.098 0.000 1.284 34 L HN 0.520 nan 8.230 nan 0.000 0.424 35 D N 0.876 121.063 120.400 -0.355 0.000 2.726 35 D HA 0.067 4.716 4.640 0.015 0.000 0.203 35 D C -0.729 175.443 176.300 -0.213 0.000 1.297 35 D CA -0.330 53.381 54.000 -0.482 0.000 0.863 35 D CB 2.126 42.779 40.800 -0.245 0.000 1.669 35 D HN 0.502 nan 8.370 nan 0.000 0.561 36 D N 2.003 122.286 120.400 -0.196 0.000 2.347 36 D HA 0.048 4.697 4.640 0.015 0.000 0.215 36 D C 1.245 177.202 176.300 -0.572 0.000 0.976 36 D CA 0.700 54.487 54.000 -0.355 0.000 0.884 36 D CB 0.212 40.762 40.800 -0.418 0.000 0.915 36 D HN 0.376 nan 8.370 nan 0.000 0.526 37 F N -0.288 119.684 119.950 0.037 0.000 2.680 37 F HA 0.257 4.793 4.527 0.014 0.000 0.290 37 F C 2.414 178.214 175.800 -0.001 0.000 1.114 37 F CA 0.389 58.402 58.000 0.021 0.000 1.333 37 F CB 0.024 39.039 39.000 0.024 0.000 1.091 37 F HN -0.103 nan 8.300 nan 0.000 0.606 38 K N 0.436 120.906 120.400 0.116 0.000 2.373 38 K HA 0.726 5.055 4.320 0.015 0.000 0.200 38 K C 1.005 177.609 176.600 0.008 0.000 1.054 38 K CA 0.657 56.978 56.287 0.055 0.000 1.065 38 K CB -0.141 32.378 32.500 0.032 0.000 0.886 38 K HN 0.339 nan 8.250 nan 0.000 0.546 39 G N -0.675 108.120 108.800 -0.008 0.000 3.046 39 G HA2 0.399 4.367 3.960 0.015 0.000 0.137 39 G HA3 0.399 4.367 3.960 0.015 0.000 0.137 39 G C -0.697 174.201 174.900 -0.004 0.000 1.207 39 G CA 0.020 45.117 45.100 -0.004 0.000 1.218 39 G HN 0.274 nan 8.290 nan 0.000 0.625 40 M N 1.676 121.283 119.600 0.011 0.000 2.246 40 M HA 0.351 4.840 4.480 0.015 0.000 0.350 40 M C -0.117 176.183 176.300 -0.000 0.000 1.406 40 M CA 0.194 55.503 55.300 0.014 0.000 1.089 40 M CB 0.352 32.979 32.600 0.045 0.000 1.782 40 M HN 0.289 nan 8.290 nan 0.000 0.457 41 K N 4.035 124.430 120.400 -0.008 0.000 2.270 41 K HA 0.180 4.509 4.320 0.015 0.000 0.276 41 K C -0.594 176.028 176.600 0.037 0.000 1.023 41 K CA -0.415 55.877 56.287 0.009 0.000 0.955 41 K CB 0.745 33.232 32.500 -0.021 0.000 0.975 41 K HN 0.554 nan 8.250 nan 0.000 0.471 42 F N 2.994 122.954 119.950 0.017 0.000 2.529 42 F HA 0.025 4.561 4.527 0.015 0.000 0.365 42 F C -0.109 175.656 175.800 -0.059 0.000 1.102 42 F CA 0.412 58.405 58.000 -0.011 0.000 1.271 42 F CB 0.547 39.584 39.000 0.061 0.000 1.120 42 F HN 0.384 nan 8.300 nan 0.000 0.579 43 E N 2.919 122.414 120.200 -1.175 0.000 2.314 43 E HA 0.119 4.478 4.350 0.015 0.000 0.272 43 E C 0.306 176.216 176.600 -1.150 0.000 0.884 43 E CA -0.048 55.809 56.400 -0.905 0.000 0.753 43 E CB 1.825 31.284 29.700 -0.402 0.000 1.213 43 E HN 0.634 nan 8.360 nan 0.000 0.432 44 S N 0.189 115.511 115.700 -0.630 0.000 2.469 44 S HA -0.149 4.330 4.470 0.015 0.000 0.238 44 S C 1.395 176.000 174.600 0.009 0.000 0.998 44 S CA 1.641 59.761 58.200 -0.133 0.000 0.957 44 S CB -0.495 62.719 63.200 0.024 0.000 0.764 44 S HN 0.550 nan 8.310 nan 0.000 0.514 45 T N -0.259 114.235 114.554 -0.099 0.000 3.129 45 T HA 0.374 4.732 4.350 0.015 0.000 0.251 45 T C 0.574 175.271 174.700 -0.005 0.000 1.117 45 T CA -0.426 61.647 62.100 -0.045 0.000 1.034 45 T CB -0.597 68.229 68.868 -0.070 0.000 0.968 45 T HN 0.328 nan 8.240 nan 0.000 0.526 46 L N 2.499 123.732 121.223 0.017 0.000 2.483 46 L HA 0.284 4.633 4.340 0.015 0.000 0.275 46 L C -1.708 175.273 176.870 0.184 0.000 1.220 46 L CA -2.047 52.813 54.840 0.033 0.000 0.833 46 L CB -0.020 41.926 42.059 -0.188 0.000 1.102 46 L HN 0.066 nan 8.230 nan 0.000 0.490 47 P HA -0.018 nan 4.420 nan 0.000 0.268 47 P C -0.926 176.421 177.300 0.078 0.000 1.208 47 P CA -0.241 62.785 63.100 -0.123 0.000 0.777 47 P CB 0.331 31.676 31.700 -0.592 0.000 0.875 48 K N 2.394 122.848 120.400 0.090 0.000 3.000 48 K HA 0.111 4.439 4.320 0.015 0.000 0.265 48 K C 0.043 176.875 176.600 0.388 0.000 1.260 48 K CA -0.011 56.449 56.287 0.289 0.000 1.209 48 K CB -1.144 31.403 32.500 0.080 0.000 1.484 48 K HN 0.396 nan 8.250 nan 0.000 0.283 49 Y N 0.715 121.293 120.300 0.462 0.000 2.314 49 Y HA 0.013 4.572 4.550 0.015 0.000 0.334 49 Y C 1.060 177.171 175.900 0.352 0.000 1.266 49 Y CA -1.114 57.133 58.100 0.245 0.000 1.391 49 Y CB 0.156 38.563 38.460 -0.087 0.000 1.306 49 Y HN 0.230 nan 8.280 nan 0.000 0.558 50 D N 0.796 121.430 120.400 0.390 0.000 2.478 50 D HA 0.034 4.683 4.640 0.015 0.000 0.234 50 D C -0.758 175.702 176.300 0.266 0.000 1.154 50 D CA 0.766 54.965 54.000 0.332 0.000 0.874 50 D CB 0.142 41.098 40.800 0.259 0.000 1.198 50 D HN 0.221 nan 8.370 nan 0.000 0.455 51 F N 0.728 120.791 119.950 0.188 0.000 2.538 51 F HA 0.552 5.087 4.527 0.014 0.000 0.325 51 F C -0.358 175.550 175.800 0.180 0.000 1.066 51 F CA -0.949 57.144 58.000 0.155 0.000 0.946 51 F CB 1.428 40.475 39.000 0.078 0.000 1.199 51 F HN 0.127 nan 8.300 nan 0.000 0.473 52 F N 3.361 123.397 119.950 0.143 0.000 2.591 52 F HA 0.592 5.127 4.527 0.013 0.000 0.309 52 F C -1.384 174.531 175.800 0.192 0.000 1.098 52 F CA -1.104 56.969 58.000 0.122 0.000 0.937 52 F CB 1.320 40.323 39.000 0.004 0.000 1.250 52 F HN 0.070 nan 8.300 nan 0.000 0.447 53 I N 5.070 125.354 120.570 -0.476 0.000 2.307 53 I HA 0.332 4.511 4.170 0.015 0.000 0.287 53 I C 0.279 176.341 176.117 -0.092 0.000 1.054 53 I CA -0.475 60.738 61.300 -0.145 0.000 1.218 53 I CB 0.402 38.346 38.000 -0.093 0.000 1.398 53 I HN 0.707 nan 8.210 nan 0.000 0.475 54 A N 8.424 131.411 122.820 0.279 0.000 3.215 54 A HA 0.618 4.946 4.320 0.015 0.000 0.269 54 A C 0.128 178.019 177.584 0.512 0.000 1.517 54 A CA -0.194 52.109 52.037 0.444 0.000 1.221 54 A CB -0.554 18.667 19.000 0.369 0.000 1.160 54 A HN 0.640 nan 8.150 nan 0.000 0.620 55 I N 0.173 120.976 120.570 0.387 0.000 2.447 55 I HA 0.315 4.494 4.170 0.015 0.000 0.287 55 I C 1.411 177.507 176.117 -0.035 0.000 1.023 55 I CA -0.632 60.787 61.300 0.198 0.000 1.083 55 I CB 2.160 40.257 38.000 0.161 0.000 1.245 55 I HN 0.412 nan 8.210 nan 0.000 0.434 56 G N 4.896 113.555 108.800 -0.235 0.000 2.394 56 G HA2 -0.174 3.795 3.960 0.015 0.000 0.215 56 G HA3 -0.174 3.795 3.960 0.015 0.000 0.215 56 G C 0.814 175.582 174.900 -0.219 0.000 1.165 56 G CA 0.049 44.898 45.100 -0.419 0.000 0.784 56 G HN 0.655 nan 8.290 nan 0.000 0.535 57 N N 1.200 119.815 118.700 -0.142 0.000 2.414 57 N HA -0.039 4.709 4.740 0.015 0.000 0.268 57 N C 0.724 176.181 175.510 -0.089 0.000 1.286 57 N CA -0.140 52.833 53.050 -0.129 0.000 0.896 57 N CB 0.385 38.822 38.487 -0.084 0.000 1.093 57 N HN 0.037 nan 8.380 nan 0.000 0.480 58 N N 3.658 122.307 118.700 -0.086 0.000 2.120 58 N HA -0.196 4.553 4.740 0.015 0.000 0.188 58 N C 1.620 177.087 175.510 -0.071 0.000 1.024 58 N CA 1.904 54.944 53.050 -0.016 0.000 0.852 58 N CB -0.459 38.044 38.487 0.027 0.000 1.003 58 N HN 0.828 nan 8.380 nan 0.000 0.424 59 E N 1.542 121.686 120.200 -0.093 0.000 2.047 59 E HA -0.062 4.297 4.350 0.015 0.000 0.191 59 E C 1.966 178.480 176.600 -0.143 0.000 0.987 59 E CA 1.015 57.338 56.400 -0.128 0.000 0.799 59 E CB -0.550 29.096 29.700 -0.089 0.000 0.752 59 E HN 0.113 nan 8.360 nan 0.000 0.449 60 I N 0.727 121.243 120.570 -0.091 0.000 2.202 60 I HA -0.130 4.048 4.170 0.015 0.000 0.242 60 I C 2.646 178.714 176.117 -0.082 0.000 1.091 60 I CA 1.680 62.939 61.300 -0.068 0.000 1.368 60 I CB -1.185 36.808 38.000 -0.012 0.000 1.058 60 I HN 0.329 nan 8.210 nan 0.000 0.410 61 R N 1.341 121.810 120.500 -0.051 0.000 2.103 61 R HA -0.234 4.115 4.340 0.015 0.000 0.242 61 R C 2.368 178.629 176.300 -0.064 0.000 1.142 61 R CA 1.950 58.051 56.100 0.003 0.000 0.960 61 R CB -0.185 30.170 30.300 0.091 0.000 0.858 61 R HN 0.263 nan 8.270 nan 0.000 0.439 62 K N 0.203 120.383 120.400 -0.366 0.000 2.057 62 K HA -0.179 4.150 4.320 0.015 0.000 0.207 62 K C 2.420 178.780 176.600 -0.400 0.000 1.049 62 K CA 2.108 57.856 56.287 -0.898 0.000 0.931 62 K CB -0.119 31.593 32.500 -1.314 0.000 0.714 62 K HN 0.195 nan 8.250 nan 0.000 0.440 63 K N 1.121 121.360 120.400 -0.268 0.000 2.026 63 K HA -0.114 4.215 4.320 0.015 0.000 0.208 63 K C 1.929 178.422 176.600 -0.179 0.000 1.048 63 K CA 1.685 57.861 56.287 -0.185 0.000 0.929 63 K CB -0.763 31.650 32.500 -0.144 0.000 0.713 63 K HN 0.135 nan 8.250 nan 0.000 0.439 64 I N -0.367 120.081 120.570 -0.203 0.000 2.252 64 I HA -0.135 4.044 4.170 0.015 0.000 0.245 64 I C 2.446 178.403 176.117 -0.267 0.000 1.102 64 I CA 1.015 62.118 61.300 -0.327 0.000 1.385 64 I CB -1.190 36.533 38.000 -0.462 0.000 1.064 64 I HN 0.495 nan 8.210 nan 0.000 0.414 65 Y N 2.076 122.244 120.300 -0.220 0.000 2.114 65 Y HA -0.336 4.223 4.550 0.014 0.000 0.282 65 Y C 2.860 178.683 175.900 -0.128 0.000 1.165 65 Y CA 2.072 60.103 58.100 -0.115 0.000 1.148 65 Y CB -0.152 38.381 38.460 0.121 0.000 0.972 65 Y HN 0.217 nan 8.280 nan 0.000 0.504 66 Q N 0.107 119.982 119.800 0.126 0.000 2.061 66 Q HA -0.268 4.080 4.340 0.015 0.000 0.204 66 Q C 2.357 178.302 176.000 -0.092 0.000 0.984 66 Q CA 2.044 57.873 55.803 0.043 0.000 0.846 66 Q CB -0.262 28.468 28.738 -0.014 0.000 0.902 66 Q HN 0.431 nan 8.270 nan 0.000 0.421 67 K N 0.362 120.656 120.400 -0.177 0.000 2.032 67 K HA -0.190 4.139 4.320 0.015 0.000 0.209 67 K C 1.958 178.378 176.600 -0.299 0.000 1.048 67 K CA 1.273 57.425 56.287 -0.226 0.000 0.927 67 K CB 0.017 32.336 32.500 -0.302 0.000 0.712 67 K HN 0.104 nan 8.250 nan 0.000 0.441 68 I N 1.589 121.865 120.570 -0.489 0.000 2.179 68 I HA -0.227 3.952 4.170 0.015 0.000 0.242 68 I C 2.541 178.501 176.117 -0.263 0.000 1.088 68 I CA 1.626 62.581 61.300 -0.574 0.000 1.357 68 I CB -1.632 35.864 38.000 -0.839 0.000 1.051 68 I HN 0.292 nan 8.210 nan 0.000 0.409 69 S N 0.615 116.141 115.700 -0.290 0.000 2.402 69 S HA -0.165 4.314 4.470 0.015 0.000 0.229 69 S C 1.716 176.269 174.600 -0.078 0.000 1.021 69 S CA 0.952 59.040 58.200 -0.187 0.000 0.974 69 S CB -0.660 62.423 63.200 -0.194 0.000 0.800 69 S HN 0.519 nan 8.310 nan 0.000 0.484 70 E N 1.394 121.556 120.200 -0.063 0.000 2.338 70 E HA 0.021 4.380 4.350 0.015 0.000 0.197 70 E C 0.921 177.509 176.600 -0.019 0.000 1.007 70 E CA 0.687 57.068 56.400 -0.031 0.000 0.849 70 E CB -0.296 29.388 29.700 -0.026 0.000 0.774 70 E HN 0.683 nan 8.360 nan 0.000 0.506 71 N N -0.702 118.006 118.700 0.013 0.000 2.268 71 N HA 0.090 4.839 4.740 0.015 0.000 0.204 71 N C 0.402 175.808 175.510 -0.173 0.000 1.124 71 N CA 0.331 53.409 53.050 0.046 0.000 0.838 71 N CB 1.291 39.979 38.487 0.335 0.000 0.994 71 N HN 0.156 nan 8.380 nan 0.000 0.489 72 G N 0.163 108.863 108.800 -0.167 0.000 2.136 72 G HA2 -0.275 3.694 3.960 0.015 0.000 0.242 72 G HA3 -0.275 3.694 3.960 0.015 0.000 0.242 72 G C -0.243 174.439 174.900 -0.362 0.000 0.989 72 G CA -0.314 44.632 45.100 -0.256 0.000 0.682 72 G HN 0.211 nan 8.290 nan 0.000 0.522 73 F N 0.414 120.289 119.950 -0.125 0.000 2.379 73 F HA 0.529 5.065 4.527 0.015 0.000 0.332 73 F C 0.915 176.668 175.800 -0.079 0.000 1.096 73 F CA -0.680 57.252 58.000 -0.113 0.000 1.105 73 F CB 1.245 40.004 39.000 -0.402 0.000 1.189 73 F HN -0.055 nan 8.300 nan 0.000 0.515 74 K N 4.252 124.795 120.400 0.238 0.000 2.316 74 K HA 0.381 4.710 4.320 0.015 0.000 0.289 74 K C -0.865 175.864 176.600 0.215 0.000 1.070 74 K CA -0.177 56.218 56.287 0.180 0.000 0.928 74 K CB 0.235 32.854 32.500 0.198 0.000 1.039 74 K HN 0.615 nan 8.250 nan 0.000 0.480 75 I N 6.694 127.319 120.570 0.091 0.000 2.307 75 I HA 0.072 4.251 4.170 0.015 0.000 0.287 75 I C 0.561 176.802 176.117 0.207 0.000 1.054 75 I CA -0.981 60.379 61.300 0.100 0.000 1.218 75 I CB 0.890 38.755 38.000 -0.226 0.000 1.398 75 I HN 0.358 nan 8.210 nan 0.000 0.475 76 V N 3.574 123.663 119.914 0.292 0.000 3.385 76 V HA 0.380 4.509 4.120 0.015 0.000 0.301 76 V C 0.325 176.642 176.094 0.371 0.000 1.082 76 V CA -0.685 61.789 62.300 0.289 0.000 1.085 76 V CB 0.621 32.609 31.823 0.276 0.000 1.152 76 V HN 0.597 nan 8.190 nan 0.000 0.465 77 N N 1.443 120.304 118.700 0.268 0.000 2.498 77 N HA 0.516 5.265 4.740 0.015 0.000 0.287 77 N C -0.838 174.737 175.510 0.109 0.000 1.097 77 N CA -0.275 52.928 53.050 0.255 0.000 0.973 77 N CB 1.414 39.999 38.487 0.165 0.000 1.153 77 N HN 0.680 nan 8.380 nan 0.000 0.472 78 L N 3.062 124.242 121.223 -0.071 0.000 2.276 78 L HA 0.520 4.869 4.340 0.015 0.000 0.286 78 L C -0.319 176.490 176.870 -0.102 0.000 1.024 78 L CA -0.386 54.305 54.840 -0.248 0.000 0.826 78 L CB 0.662 42.277 42.059 -0.740 0.000 1.211 78 L HN 0.334 nan 8.230 nan 0.000 0.422 79 I N 2.730 123.280 120.570 -0.033 0.000 2.439 79 I HA 0.253 4.432 4.170 0.015 0.000 0.283 79 I C 0.111 176.231 176.117 0.005 0.000 1.023 79 I CA -0.629 60.677 61.300 0.010 0.000 1.100 79 I CB 1.515 39.531 38.000 0.026 0.000 1.238 79 I HN 0.547 nan 8.210 nan 0.000 0.445 80 H N 6.270 125.306 119.070 -0.056 0.000 2.897 80 H HA 0.102 4.671 4.556 0.022 0.000 0.347 80 H C 0.636 175.929 175.328 -0.058 0.000 1.068 80 H CA 0.864 56.868 56.048 -0.073 0.000 1.426 80 H CB 1.348 31.048 29.762 -0.104 0.000 1.410 80 H HN 0.595 nan 8.280 nan 0.000 0.597 81 K N 1.741 121.898 120.400 -0.405 0.000 2.280 81 K HA -0.112 4.217 4.320 0.015 0.000 0.202 81 K C 1.936 178.527 176.600 -0.015 0.000 1.047 81 K CA 1.351 57.525 56.287 -0.189 0.000 0.942 81 K CB 0.181 32.533 32.500 -0.246 0.000 0.739 81 K HN 0.535 nan 8.250 nan 0.000 0.457 82 S N 0.213 115.999 115.700 0.144 0.000 2.562 82 S HA 0.115 4.594 4.470 0.015 0.000 0.221 82 S C 0.802 175.495 174.600 0.155 0.000 0.975 82 S CA -0.181 58.114 58.200 0.158 0.000 0.918 82 S CB 0.005 63.202 63.200 -0.005 0.000 0.772 82 S HN 0.193 nan 8.310 nan 0.000 0.531 83 A N 1.597 124.494 122.820 0.128 0.000 2.477 83 A HA 0.576 4.905 4.320 0.015 0.000 0.246 83 A C -0.130 177.511 177.584 0.095 0.000 1.078 83 A CA -0.312 51.790 52.037 0.109 0.000 0.770 83 A CB -0.012 19.041 19.000 0.089 0.000 1.011 83 A HN 0.585 nan 8.150 nan 0.000 0.494 84 L N 3.284 124.564 121.223 0.096 0.000 2.305 84 L HA 0.503 4.852 4.340 0.015 0.000 0.284 84 L C -0.686 176.222 176.870 0.063 0.000 1.013 84 L CA -0.024 54.862 54.840 0.076 0.000 0.819 84 L CB 1.154 43.260 42.059 0.078 0.000 1.227 84 L HN 0.577 nan 8.230 nan 0.000 0.417 85 I N 2.082 122.683 120.570 0.052 0.000 2.447 85 I HA 0.210 4.389 4.170 0.015 0.000 0.287 85 I C 0.319 176.460 176.117 0.040 0.000 1.023 85 I CA -0.396 60.932 61.300 0.047 0.000 1.083 85 I CB 2.118 40.144 38.000 0.043 0.000 1.245 85 I HN 0.514 nan 8.210 nan 0.000 0.434 86 S N 7.809 123.534 115.700 0.041 0.000 2.560 86 S HA 0.176 4.655 4.470 0.015 0.000 0.284 86 S C -0.992 173.627 174.600 0.031 0.000 1.327 86 S CA -0.921 57.301 58.200 0.036 0.000 1.055 86 S CB 0.731 63.956 63.200 0.041 0.000 0.868 86 S HN 0.504 nan 8.310 nan 0.000 0.506 87 P HA -0.092 nan 4.420 nan 0.000 0.221 87 P C 1.013 178.327 177.300 0.022 0.000 1.145 87 P CA 1.175 64.288 63.100 0.022 0.000 0.795 87 P CB -0.176 31.534 31.700 0.017 0.000 0.775 88 S N -1.854 113.861 115.700 0.024 0.000 2.535 88 S HA 0.367 4.846 4.470 0.015 0.000 0.214 88 S C 1.125 175.742 174.600 0.029 0.000 0.980 88 S CA -0.224 57.991 58.200 0.025 0.000 0.907 88 S CB -0.537 62.677 63.200 0.024 0.000 0.790 88 S HN 0.169 nan 8.310 nan 0.000 0.510 89 A N 1.690 124.529 122.820 0.033 0.000 2.425 89 A HA 0.609 4.938 4.320 0.015 0.000 0.242 89 A C 0.002 177.603 177.584 0.029 0.000 1.077 89 A CA -0.289 51.768 52.037 0.034 0.000 0.781 89 A CB -0.068 18.954 19.000 0.038 0.000 1.020 89 A HN 0.571 nan 8.150 nan 0.000 0.494 90 I N 1.904 122.491 120.570 0.028 0.000 2.382 90 I HA 0.306 4.485 4.170 0.015 0.000 0.286 90 I C -0.949 175.183 176.117 0.025 0.000 1.002 90 I CA -0.526 60.789 61.300 0.025 0.000 1.135 90 I CB 1.763 39.776 38.000 0.021 0.000 1.288 90 I HN 0.245 nan 8.210 nan 0.000 0.448 91 V N 5.135 125.066 119.914 0.028 0.000 2.350 91 V HA 0.307 4.435 4.120 0.015 0.000 0.285 91 V C 0.636 176.748 176.094 0.031 0.000 1.014 91 V CA -0.698 61.620 62.300 0.030 0.000 0.831 91 V CB 1.301 33.147 31.823 0.039 0.000 1.000 91 V HN 0.876 nan 8.190 nan 0.000 0.433 92 E N 3.222 123.435 120.200 0.021 0.000 2.558 92 E HA 0.375 4.734 4.350 0.015 0.000 0.255 92 E C 0.447 177.075 176.600 0.047 0.000 0.968 92 E CA 0.541 56.956 56.400 0.025 0.000 0.939 92 E CB -0.074 29.628 29.700 0.003 0.000 0.921 92 E HN 1.100 nan 8.360 nan 0.000 0.477 93 E N 3.055 123.287 120.200 0.054 0.000 2.373 93 E HA 0.314 4.673 4.350 0.015 0.000 0.267 93 E C 0.549 177.205 176.600 0.093 0.000 1.032 93 E CA -0.073 56.369 56.400 0.069 0.000 0.889 93 E CB 0.063 29.798 29.700 0.059 0.000 0.984 93 E HN 0.710 nan 8.360 nan 0.000 0.425 94 N N -0.466 118.304 118.700 0.116 0.000 2.669 94 N HA -0.164 4.585 4.740 0.015 0.000 0.266 94 N C 0.008 175.624 175.510 0.176 0.000 1.024 94 N CA 1.079 54.217 53.050 0.147 0.000 0.766 94 N CB -1.129 37.433 38.487 0.126 0.000 0.898 94 N HN 1.124 nan 8.380 nan 0.000 0.548 95 A N -0.807 122.130 122.820 0.196 0.000 2.594 95 A HA 0.600 4.929 4.320 0.015 0.000 0.292 95 A C 1.375 179.113 177.584 0.257 0.000 1.026 95 A CA 0.599 52.770 52.037 0.224 0.000 0.983 95 A CB -0.002 19.041 19.000 0.073 0.000 1.233 95 A HN 1.063 nan 8.150 nan 0.000 0.519 96 G N 0.319 109.311 108.800 0.319 0.000 2.283 96 G HA2 -0.256 3.712 3.960 0.015 0.000 0.280 96 G HA3 -0.256 3.712 3.960 0.015 0.000 0.280 96 G C 0.084 175.089 174.900 0.176 0.000 1.029 96 G CA 0.700 45.931 45.100 0.218 0.000 0.840 96 G HN 0.609 nan 8.290 nan 0.000 0.505 97 I N -0.243 120.493 120.570 0.276 0.000 2.441 97 I HA 0.391 4.570 4.170 0.015 0.000 0.287 97 I C 0.451 176.805 176.117 0.395 0.000 1.049 97 I CA -0.877 60.557 61.300 0.223 0.000 1.381 97 I CB 1.293 39.360 38.000 0.111 0.000 1.409 97 I HN 0.103 nan 8.210 nan 0.000 0.523 98 L N 8.701 130.147 121.223 0.372 0.000 2.282 98 L HA 0.548 4.897 4.340 0.015 0.000 0.288 98 L C -0.672 176.286 176.870 0.147 0.000 1.033 98 L CA 0.061 55.068 54.840 0.279 0.000 0.807 98 L CB 0.750 43.031 42.059 0.370 0.000 1.209 98 L HN 0.386 nan 8.230 nan 0.000 0.423 99 I N 6.264 126.886 120.570 0.086 0.000 2.420 99 I HA 0.300 4.479 4.170 0.015 0.000 0.282 99 I C -0.105 176.050 176.117 0.064 0.000 1.019 99 I CA -0.472 60.876 61.300 0.080 0.000 1.130 99 I CB 1.393 39.438 38.000 0.075 0.000 1.262 99 I HN 0.534 nan 8.210 nan 0.000 0.454 100 M N 6.369 126.003 119.600 0.057 0.000 2.114 100 M HA 0.409 4.898 4.480 0.015 0.000 0.280 100 M C -2.290 173.971 176.300 -0.064 0.000 1.209 100 M CA -2.041 53.260 55.300 0.002 0.000 1.044 100 M CB -0.274 32.339 32.600 0.021 0.000 1.404 100 M HN 0.083 nan 8.290 nan 0.000 0.499 101 P HA -0.005 nan 4.420 nan 0.000 0.267 101 P C -0.799 176.383 177.300 -0.197 0.000 1.200 101 P CA 0.331 63.122 63.100 -0.515 0.000 0.772 101 P CB 0.036 31.192 31.700 -0.908 0.000 0.855 102 Y N -1.769 118.523 120.300 -0.014 0.000 4.409 102 Y HA -0.191 4.362 4.550 0.006 0.000 0.228 102 Y C 0.467 176.381 175.900 0.023 0.000 1.108 102 Y CA -0.110 57.996 58.100 0.011 0.000 1.955 102 Y CB -2.624 35.833 38.460 -0.004 0.000 1.615 102 Y HN 0.052 nan 8.280 nan 0.000 0.665 103 V N 0.726 120.729 119.914 0.148 0.000 2.686 103 V HA 0.372 4.501 4.120 0.015 0.000 0.295 103 V C 0.626 176.785 176.094 0.108 0.000 1.055 103 V CA -0.661 61.706 62.300 0.113 0.000 1.050 103 V CB 1.648 33.525 31.823 0.089 0.000 0.984 103 V HN -0.016 nan 8.190 nan 0.000 0.482 104 V N 6.206 126.172 119.914 0.088 0.000 2.540 104 V HA 0.535 4.664 4.120 0.015 0.000 0.302 104 V C -0.338 175.794 176.094 0.062 0.000 1.035 104 V CA -0.436 61.909 62.300 0.075 0.000 0.873 104 V CB 1.832 33.695 31.823 0.067 0.000 0.992 104 V HN 0.657 nan 8.190 nan 0.000 0.428 105 I N 4.629 125.235 120.570 0.060 0.000 2.439 105 I HA 0.457 4.636 4.170 0.015 0.000 0.285 105 I C -0.250 175.900 176.117 0.056 0.000 1.021 105 I CA -0.407 60.925 61.300 0.053 0.000 1.091 105 I CB 1.735 39.765 38.000 0.051 0.000 1.242 105 I HN 0.546 nan 8.210 nan 0.000 0.439 106 N N 3.246 121.983 118.700 0.062 0.000 2.491 106 N HA 0.526 5.275 4.740 0.015 0.000 0.279 106 N C -0.052 175.511 175.510 0.088 0.000 1.236 106 N CA -0.548 52.550 53.050 0.081 0.000 0.982 106 N CB 1.089 39.644 38.487 0.114 0.000 1.194 106 N HN 0.648 nan 8.380 nan 0.000 0.582 107 A N 0.343 123.220 122.820 0.094 0.000 2.580 107 A HA -0.004 4.325 4.320 0.015 0.000 0.244 107 A C 0.588 178.225 177.584 0.089 0.000 1.045 107 A CA 0.523 52.605 52.037 0.075 0.000 0.761 107 A CB -0.546 18.484 19.000 0.050 0.000 0.962 107 A HN 0.749 nan 8.150 nan 0.000 0.512 108 K N -0.639 119.797 120.400 0.059 0.000 3.529 108 K HA -0.228 4.101 4.320 0.015 0.000 0.313 108 K C 0.558 177.186 176.600 0.047 0.000 1.316 108 K CA 0.802 57.120 56.287 0.051 0.000 0.988 108 K CB -2.331 30.202 32.500 0.055 0.000 1.252 108 K HN 1.363 nan 8.250 nan 0.000 0.438 109 A N 1.360 124.208 122.820 0.048 0.000 2.445 109 A HA 0.513 4.841 4.320 0.015 0.000 0.242 109 A C 0.368 177.968 177.584 0.026 0.000 1.075 109 A CA 0.699 52.755 52.037 0.031 0.000 0.777 109 A CB 0.277 19.294 19.000 0.028 0.000 1.013 109 A HN 0.356 nan 8.150 nan 0.000 0.493 110 K N 2.254 122.665 120.400 0.019 0.000 2.376 110 K HA 0.626 4.955 4.320 0.015 0.000 0.257 110 K C -0.989 175.617 176.600 0.011 0.000 0.939 110 K CA -0.559 55.737 56.287 0.015 0.000 0.809 110 K CB 1.044 33.551 32.500 0.012 0.000 1.121 110 K HN 0.603 nan 8.250 nan 0.000 0.425 111 I N 3.020 123.597 120.570 0.011 0.000 2.362 111 I HA 0.334 4.513 4.170 0.015 0.000 0.289 111 I C 0.216 176.323 176.117 -0.017 0.000 0.994 111 I CA -0.973 60.330 61.300 0.004 0.000 1.158 111 I CB 1.089 39.100 38.000 0.018 0.000 1.315 111 I HN 0.798 nan 8.210 nan 0.000 0.451 112 E N 4.454 124.628 120.200 -0.043 0.000 2.312 112 E HA 0.256 4.614 4.350 0.015 0.000 0.259 112 E C -0.063 176.436 176.600 -0.169 0.000 1.122 112 E CA -0.936 55.414 56.400 -0.082 0.000 0.922 112 E CB 1.292 30.948 29.700 -0.074 0.000 1.109 112 E HN 0.466 nan 8.360 nan 0.000 0.442 113 K N -0.423 119.834 120.400 -0.239 0.000 2.527 113 K HA 0.051 4.380 4.320 0.015 0.000 0.278 113 K C 0.733 176.830 176.600 -0.839 0.000 0.981 113 K CA 0.571 56.605 56.287 -0.421 0.000 1.009 113 K CB 0.102 32.345 32.500 -0.427 0.000 0.895 113 K HN 0.679 nan 8.250 nan 0.000 0.493 114 G N 0.976 109.298 108.800 -0.798 0.000 2.168 114 G HA2 -0.266 3.703 3.960 0.015 0.000 0.263 114 G HA3 -0.266 3.703 3.960 0.015 0.000 0.263 114 G C 0.120 174.739 174.900 -0.467 0.000 0.977 114 G CA 0.147 44.663 45.100 -0.974 0.000 0.659 114 G HN 0.539 nan 8.290 nan 0.000 0.533 115 V N 1.093 120.840 119.914 -0.277 0.000 2.811 115 V HA 0.394 4.523 4.120 0.015 0.000 0.302 115 V C 1.068 177.174 176.094 0.019 0.000 1.063 115 V CA 0.191 62.441 62.300 -0.082 0.000 1.088 115 V CB 1.413 33.212 31.823 -0.039 0.000 0.982 115 V HN 0.307 nan 8.190 nan 0.000 0.485 116 I N 5.427 126.030 120.570 0.055 0.000 2.339 116 I HA 0.373 4.552 4.170 0.015 0.000 0.290 116 I C -0.496 175.717 176.117 0.161 0.000 0.994 116 I CA -0.273 61.075 61.300 0.080 0.000 1.191 116 I CB 1.226 39.132 38.000 -0.157 0.000 1.343 116 I HN 0.334 nan 8.210 nan 0.000 0.458 117 L N 6.601 127.916 121.223 0.153 0.000 2.301 117 L HA 0.415 4.763 4.340 0.015 0.000 0.278 117 L C 0.143 177.110 176.870 0.162 0.000 1.022 117 L CA -0.421 54.513 54.840 0.156 0.000 0.854 117 L CB 0.590 42.716 42.059 0.112 0.000 1.226 117 L HN 0.600 nan 8.230 nan 0.000 0.429 118 N N 0.927 119.752 118.700 0.209 0.000 2.364 118 N HA 0.214 4.963 4.740 0.015 0.000 0.264 118 N C -0.193 175.397 175.510 0.133 0.000 1.263 118 N CA -0.262 52.909 53.050 0.201 0.000 0.959 118 N CB 1.081 39.750 38.487 0.302 0.000 1.204 118 N HN 0.389 nan 8.380 nan 0.000 0.550 119 T N 1.416 116.035 114.554 0.108 0.000 2.849 119 T HA -0.029 4.329 4.350 0.015 0.000 0.289 119 T C 0.646 175.399 174.700 0.089 0.000 1.010 119 T CA 0.590 62.732 62.100 0.071 0.000 1.161 119 T CB -0.200 68.701 68.868 0.055 0.000 0.989 119 T HN 0.538 nan 8.240 nan 0.000 0.523 120 S N 0.764 116.527 115.700 0.105 0.000 3.476 120 S HA -0.202 4.276 4.470 0.015 0.000 0.309 120 S C 0.813 175.463 174.600 0.083 0.000 1.222 120 S CA 0.764 59.033 58.200 0.115 0.000 0.922 120 S CB -2.036 61.228 63.200 0.107 0.000 1.023 120 S HN 1.161 nan 8.310 nan 0.000 0.591 121 S N -0.115 115.636 115.700 0.084 0.000 2.600 121 S HA 0.643 5.122 4.470 0.015 0.000 0.265 121 S C 0.069 174.706 174.600 0.063 0.000 1.325 121 S CA -0.554 57.688 58.200 0.070 0.000 1.002 121 S CB 1.511 64.761 63.200 0.083 0.000 0.921 121 S HN 0.444 nan 8.310 nan 0.000 0.554 122 V N 2.136 122.078 119.914 0.046 0.000 2.577 122 V HA 0.424 4.552 4.120 0.015 0.000 0.303 122 V C -0.912 175.199 176.094 0.027 0.000 1.042 122 V CA -0.779 61.545 62.300 0.039 0.000 0.872 122 V CB 1.624 33.466 31.823 0.030 0.000 0.998 122 V HN 0.813 nan 8.190 nan 0.000 0.423 123 I N 3.826 124.414 120.570 0.029 0.000 2.359 123 I HA 0.472 4.651 4.170 0.015 0.000 0.284 123 I C 0.479 176.598 176.117 0.003 0.000 1.018 123 I CA -0.558 60.750 61.300 0.014 0.000 1.173 123 I CB 1.214 39.229 38.000 0.025 0.000 1.326 123 I HN 0.590 nan 8.210 nan 0.000 0.462 124 E N 3.749 123.927 120.200 -0.037 0.000 2.376 124 E HA 0.117 4.475 4.350 0.015 0.000 0.254 124 E C -0.131 176.410 176.600 -0.097 0.000 1.213 124 E CA -0.396 55.965 56.400 -0.066 0.000 0.945 124 E CB 0.566 30.177 29.700 -0.148 0.000 1.057 124 E HN 0.581 nan 8.360 nan 0.000 0.479 125 H N -0.356 118.721 119.070 0.012 0.000 3.064 125 H HA 0.011 4.575 4.556 0.015 0.000 0.329 125 H C 0.022 175.356 175.328 0.010 0.000 1.020 125 H CA 0.790 56.845 56.048 0.011 0.000 1.402 125 H CB 0.025 29.792 29.762 0.009 0.000 1.379 125 H HN 0.532 nan 8.280 nan 0.000 0.594 126 E N -0.941 119.305 120.200 0.077 0.000 3.496 126 E HA -0.279 4.079 4.350 0.015 0.000 0.300 126 E C -0.390 176.203 176.600 -0.012 0.000 0.877 126 E CA 0.639 57.065 56.400 0.043 0.000 1.050 126 E CB -1.787 27.968 29.700 0.092 0.000 1.532 126 E HN 0.635 nan 8.360 nan 0.000 0.447 127 C N 0.355 119.632 119.300 -0.037 0.000 2.700 127 C HA 0.318 4.786 4.460 0.015 0.000 0.397 127 C C 0.925 175.910 174.990 -0.008 0.000 1.301 127 C CA -0.481 58.517 59.018 -0.033 0.000 2.219 127 C CB 0.382 28.100 27.740 -0.037 0.000 2.699 127 C HN 0.186 nan 8.230 nan 0.000 0.669 128 V N 4.424 124.335 119.914 -0.006 0.000 2.483 128 V HA 0.386 4.515 4.120 0.015 0.000 0.297 128 V C -0.375 175.723 176.094 0.006 0.000 1.027 128 V CA -0.280 62.022 62.300 0.003 0.000 0.855 128 V CB 1.286 33.111 31.823 0.004 0.000 0.995 128 V HN 0.575 nan 8.190 nan 0.000 0.424 129 I N 4.375 124.950 120.570 0.009 0.000 2.330 129 I HA 0.413 4.592 4.170 0.015 0.000 0.286 129 I C 1.050 177.173 176.117 0.010 0.000 1.025 129 I CA -0.029 61.281 61.300 0.017 0.000 1.197 129 I CB 1.061 39.076 38.000 0.025 0.000 1.358 129 I HN 0.696 nan 8.210 nan 0.000 0.467 130 G N 5.540 114.352 108.800 0.020 0.000 2.544 130 G HA2 0.187 4.155 3.960 0.015 0.000 0.242 130 G HA3 0.187 4.155 3.960 0.015 0.000 0.242 130 G C 0.263 175.166 174.900 0.006 0.000 1.247 130 G CA -0.463 44.648 45.100 0.018 0.000 0.840 130 G HN 0.776 nan 8.290 nan 0.000 0.578 131 E N 0.080 120.271 120.200 -0.016 0.000 2.534 131 E HA -0.005 4.354 4.350 0.015 0.000 0.264 131 E C -0.572 176.051 176.600 0.039 0.000 0.981 131 E CA -0.317 56.024 56.400 -0.097 0.000 0.948 131 E CB -0.016 29.643 29.700 -0.069 0.000 0.934 131 E HN 0.464 nan 8.360 nan 0.000 0.459 132 F N 0.084 119.991 119.950 -0.071 0.000 3.069 132 F HA -0.274 4.262 4.527 0.014 0.000 0.285 132 F C 0.301 176.102 175.800 0.002 0.000 0.827 132 F CA 1.097 59.059 58.000 -0.063 0.000 1.108 132 F CB -2.066 36.877 39.000 -0.095 0.000 1.252 132 F HN 0.367 nan 8.300 nan 0.000 0.483 133 S N -1.273 114.499 115.700 0.120 0.000 2.617 133 S HA 0.307 4.786 4.470 0.015 0.000 0.269 133 S C -0.077 174.656 174.600 0.221 0.000 1.292 133 S CA -0.336 57.963 58.200 0.165 0.000 1.010 133 S CB 1.045 64.322 63.200 0.129 0.000 0.944 133 S HN 0.457 nan 8.310 nan 0.000 0.536 134 H N 0.744 119.918 119.070 0.174 0.000 2.800 134 H HA 0.500 5.064 4.556 0.014 0.000 0.322 134 H C -1.501 173.978 175.328 0.251 0.000 0.979 134 H CA -0.752 55.424 56.048 0.213 0.000 1.277 134 H CB 0.550 30.441 29.762 0.215 0.000 1.484 134 H HN 0.299 nan 8.280 nan 0.000 0.512 135 V N 5.247 125.407 119.914 0.411 0.000 2.334 135 V HA 0.123 4.252 4.120 0.015 0.000 0.267 135 V C 0.425 176.662 176.094 0.237 0.000 1.040 135 V CA -0.348 62.080 62.300 0.212 0.000 0.866 135 V CB 0.708 32.618 31.823 0.144 0.000 1.019 135 V HN 0.776 nan 8.190 nan 0.000 0.468 136 S N 3.348 119.067 115.700 0.032 0.000 2.641 136 S HA 0.339 4.818 4.470 0.015 0.000 0.261 136 S C 0.344 174.996 174.600 0.086 0.000 1.257 136 S CA -0.573 57.644 58.200 0.027 0.000 0.983 136 S CB 1.133 64.245 63.200 -0.146 0.000 0.990 136 S HN 0.479 nan 8.310 nan 0.000 0.572 137 V N 1.811 121.786 119.914 0.102 0.000 2.584 137 V HA 0.257 4.386 4.120 0.015 0.000 0.303 137 V C 1.537 177.659 176.094 0.046 0.000 1.035 137 V CA 1.392 63.743 62.300 0.086 0.000 1.172 137 V CB -0.435 31.439 31.823 0.086 0.000 0.896 137 V HN 1.234 nan 8.190 nan 0.000 0.486 138 G N 3.824 112.654 108.800 0.050 0.000 2.196 138 G HA2 -0.193 3.775 3.960 0.015 0.000 0.268 138 G HA3 -0.193 3.775 3.960 0.015 0.000 0.268 138 G C 0.452 175.361 174.900 0.014 0.000 0.975 138 G CA 0.304 45.423 45.100 0.031 0.000 0.648 138 G HN 1.598 nan 8.290 nan 0.000 0.538 139 A N -0.190 122.637 122.820 0.011 0.000 2.425 139 A HA 0.659 4.987 4.320 0.015 0.000 0.249 139 A C 0.452 178.040 177.584 0.006 0.000 1.084 139 A CA 0.449 52.481 52.037 -0.009 0.000 0.781 139 A CB 0.449 19.431 19.000 -0.029 0.000 1.019 139 A HN 0.459 nan 8.150 nan 0.000 0.490 140 K N 1.316 121.713 120.400 -0.006 0.000 2.471 140 K HA 0.440 4.769 4.320 0.015 0.000 0.252 140 K C -1.664 174.928 176.600 -0.014 0.000 0.938 140 K CA -0.430 55.856 56.287 -0.002 0.000 0.796 140 K CB 1.997 34.496 32.500 -0.001 0.000 1.161 140 K HN 0.637 nan 8.250 nan 0.000 0.425 141 C N 2.821 122.112 119.300 -0.015 0.000 2.273 141 C HA 0.583 5.051 4.460 0.015 0.000 0.328 141 C C 1.017 175.976 174.990 -0.052 0.000 1.275 141 C CA -0.597 58.401 59.018 -0.032 0.000 1.704 141 C CB 0.082 27.806 27.740 -0.026 0.000 2.326 141 C HN 0.944 nan 8.230 nan 0.000 0.517 142 A N 3.071 125.853 122.820 -0.063 0.000 2.262 142 A HA 0.618 4.947 4.320 0.015 0.000 0.273 142 A C 0.852 178.334 177.584 -0.170 0.000 1.202 142 A CA 0.271 52.254 52.037 -0.090 0.000 0.811 142 A CB -0.309 18.654 19.000 -0.063 0.000 1.159 142 A HN 1.142 nan 8.150 nan 0.000 0.505 143 G N -0.802 107.831 108.800 -0.278 0.000 2.432 143 G HA2 0.334 4.302 3.960 0.015 0.000 0.239 143 G HA3 0.334 4.302 3.960 0.015 0.000 0.239 143 G C 0.474 175.213 174.900 -0.269 0.000 1.291 143 G CA 0.560 45.323 45.100 -0.562 0.000 0.863 143 G HN 1.248 nan 8.290 nan 0.000 0.560 144 N N -0.203 118.365 118.700 -0.220 0.000 2.747 144 N HA -0.203 4.546 4.740 0.015 0.000 0.249 144 N C -0.135 175.336 175.510 -0.064 0.000 1.107 144 N CA 0.184 53.183 53.050 -0.086 0.000 0.707 144 N CB -0.606 37.861 38.487 -0.035 0.000 1.054 144 N HN 0.309 nan 8.380 nan 0.000 0.555 145 V N 1.661 121.530 119.914 -0.075 0.000 2.546 145 V HA 0.256 4.385 4.120 0.015 0.000 0.284 145 V C 0.363 176.438 176.094 -0.033 0.000 1.050 145 V CA 0.022 62.291 62.300 -0.053 0.000 0.981 145 V CB 1.684 33.473 31.823 -0.056 0.000 0.990 145 V HN 0.050 nan 8.190 nan 0.000 0.474 146 K N 5.550 125.936 120.400 -0.025 0.000 2.367 146 K HA 0.514 4.843 4.320 0.015 0.000 0.263 146 K C -0.934 175.663 176.600 -0.004 0.000 1.000 146 K CA -0.528 55.753 56.287 -0.011 0.000 0.891 146 K CB 1.642 34.137 32.500 -0.008 0.000 1.117 146 K HN 0.354 nan 8.250 nan 0.000 0.443 147 I N 2.262 122.836 120.570 0.007 0.000 2.321 147 I HA 0.210 4.389 4.170 0.015 0.000 0.291 147 I C 1.229 177.367 176.117 0.034 0.000 0.998 147 I CA -0.546 60.767 61.300 0.023 0.000 1.227 147 I CB 0.900 38.920 38.000 0.032 0.000 1.368 147 I HN 0.548 nan 8.210 nan 0.000 0.466 148 G N 6.028 114.855 108.800 0.044 0.000 2.667 148 G HA2 0.134 4.103 3.960 0.015 0.000 0.250 148 G HA3 0.134 4.103 3.960 0.015 0.000 0.250 148 G C 0.086 175.024 174.900 0.064 0.000 1.212 148 G CA -0.589 44.541 45.100 0.050 0.000 0.874 148 G HN 0.585 nan 8.290 nan 0.000 0.561 149 K N 1.024 121.461 120.400 0.063 0.000 2.485 149 K HA -0.032 4.297 4.320 0.015 0.000 0.277 149 K C 0.270 176.928 176.600 0.097 0.000 0.990 149 K CA 0.325 56.661 56.287 0.082 0.000 0.994 149 K CB 0.227 32.773 32.500 0.076 0.000 0.906 149 K HN 0.588 nan 8.250 nan 0.000 0.488 150 N N -0.810 117.967 118.700 0.129 0.000 2.714 150 N HA -0.196 4.553 4.740 0.015 0.000 0.250 150 N C -0.517 175.072 175.510 0.133 0.000 1.117 150 N CA 0.714 53.841 53.050 0.128 0.000 0.719 150 N CB -2.259 36.273 38.487 0.075 0.000 1.081 150 N HN 0.422 nan 8.380 nan 0.000 0.557 151 C N 0.443 119.832 119.300 0.149 0.000 2.520 151 C HA 0.574 5.043 4.460 0.015 0.000 0.376 151 C C 0.710 175.862 174.990 0.270 0.000 1.268 151 C CA -0.480 58.644 59.018 0.176 0.000 2.414 151 C CB 0.153 27.976 27.740 0.138 0.000 2.521 151 C HN 0.356 nan 8.230 nan 0.000 0.618 152 F N 2.820 122.803 119.950 0.055 0.000 2.539 152 F HA 0.618 5.154 4.527 0.015 0.000 0.328 152 F C -1.012 174.781 175.800 -0.012 0.000 1.148 152 F CA -1.413 56.597 58.000 0.017 0.000 0.940 152 F CB 0.527 39.527 39.000 0.001 0.000 1.194 152 F HN 0.364 nan 8.300 nan 0.000 0.438 153 L N 6.574 127.684 121.223 -0.189 0.000 2.280 153 L HA 0.574 4.923 4.340 0.015 0.000 0.287 153 L C 0.853 177.380 176.870 -0.572 0.000 1.023 153 L CA -0.914 53.745 54.840 -0.301 0.000 0.819 153 L CB 1.125 43.123 42.059 -0.103 0.000 1.212 153 L HN 0.759 nan 8.230 nan 0.000 0.420 154 G N 2.788 111.185 108.800 -0.672 0.000 2.651 154 G HA2 0.272 4.240 3.960 0.015 0.000 0.260 154 G HA3 0.272 4.240 3.960 0.015 0.000 0.260 154 G C -0.063 174.655 174.900 -0.302 0.000 1.216 154 G CA -0.663 44.044 45.100 -0.655 0.000 0.913 154 G HN 0.648 nan 8.290 nan 0.000 0.535 155 I N 0.102 120.555 120.570 -0.195 0.000 2.826 155 I HA -0.130 4.049 4.170 0.015 0.000 0.295 155 I C 0.966 177.041 176.117 -0.069 0.000 1.213 155 I CA 0.533 61.782 61.300 -0.084 0.000 1.436 155 I CB 0.173 38.154 38.000 -0.032 0.000 1.348 155 I HN 0.720 nan 8.210 nan 0.000 0.570 156 N N 3.446 122.121 118.700 -0.042 0.000 2.708 156 N HA -0.210 4.538 4.740 0.015 0.000 0.251 156 N C -0.198 175.287 175.510 -0.042 0.000 1.123 156 N CA 1.101 54.133 53.050 -0.030 0.000 0.739 156 N CB -0.920 37.555 38.487 -0.020 0.000 1.113 156 N HN 0.809 nan 8.380 nan 0.000 0.561 157 S N -0.965 114.696 115.700 -0.065 0.000 2.632 157 S HA 0.717 5.196 4.470 0.015 0.000 0.267 157 S C 0.712 175.284 174.600 -0.047 0.000 1.276 157 S CA -0.048 58.113 58.200 -0.066 0.000 0.998 157 S CB 2.089 65.228 63.200 -0.102 0.000 0.953 157 S HN 0.856 nan 8.310 nan 0.000 0.547 158 C N -0.592 118.683 119.300 -0.041 0.000 3.239 158 C HA 0.850 5.319 4.460 0.015 0.000 0.317 158 C C -1.021 173.945 174.990 -0.039 0.000 1.310 158 C CA -0.795 58.202 59.018 -0.035 0.000 1.371 158 C CB 0.536 28.260 27.740 -0.027 0.000 1.714 158 C HN 0.781 nan 8.230 nan 0.000 0.473 159 V N 2.569 122.459 119.914 -0.040 0.000 2.531 159 V HA 0.496 4.625 4.120 0.015 0.000 0.301 159 V C -0.091 175.975 176.094 -0.047 0.000 1.034 159 V CA -0.298 61.973 62.300 -0.048 0.000 0.865 159 V CB 1.293 33.086 31.823 -0.050 0.000 0.995 159 V HN 0.879 nan 8.190 nan 0.000 0.424 160 L N 7.356 128.551 121.223 -0.048 0.000 2.476 160 L HA 0.352 4.701 4.340 0.015 0.000 0.264 160 L C -1.909 174.932 176.870 -0.047 0.000 1.224 160 L CA -0.919 53.896 54.840 -0.042 0.000 0.821 160 L CB -0.007 42.029 42.059 -0.038 0.000 1.101 160 L HN 0.437 nan 8.230 nan 0.000 0.488 161 P HA 0.074 nan 4.420 nan 0.000 0.269 161 P C -0.431 176.844 177.300 -0.041 0.000 1.215 161 P CA 0.047 63.119 63.100 -0.048 0.000 0.780 161 P CB 0.179 31.861 31.700 -0.030 0.000 0.898 162 N N -1.981 116.693 118.700 -0.044 0.000 2.878 162 N HA -0.167 4.581 4.740 0.015 0.000 0.247 162 N C -0.479 175.009 175.510 -0.036 0.000 1.021 162 N CA 0.170 53.201 53.050 -0.032 0.000 0.873 162 N CB -1.720 36.756 38.487 -0.018 0.000 1.128 162 N HN 0.347 nan 8.380 nan 0.000 0.571 163 L N 0.237 121.432 121.223 -0.046 0.000 2.360 163 L HA 0.601 4.949 4.340 0.015 0.000 0.271 163 L C 0.299 177.138 176.870 -0.050 0.000 1.057 163 L CA -0.534 54.274 54.840 -0.054 0.000 0.803 163 L CB 1.619 43.637 42.059 -0.069 0.000 1.207 163 L HN -0.031 nan 8.230 nan 0.000 0.445 164 S N 2.001 117.668 115.700 -0.054 0.000 2.513 164 S HA 0.641 5.120 4.470 0.015 0.000 0.299 164 S C -1.026 173.538 174.600 -0.059 0.000 1.087 164 S CA -0.487 57.687 58.200 -0.042 0.000 1.012 164 S CB 2.137 65.320 63.200 -0.027 0.000 1.044 164 S HN 0.336 nan 8.310 nan 0.000 0.485 165 L N 3.132 124.333 121.223 -0.036 0.000 2.325 165 L HA 0.770 5.119 4.340 0.015 0.000 0.281 165 L C 0.117 177.003 176.870 0.027 0.000 1.004 165 L CA -0.438 54.386 54.840 -0.026 0.000 0.823 165 L CB 0.894 42.947 42.059 -0.010 0.000 1.236 165 L HN 0.791 nan 8.230 nan 0.000 0.415 166 A N 3.451 126.300 122.820 0.050 0.000 2.531 166 A HA 0.179 4.508 4.320 0.015 0.000 0.236 166 A C -0.095 177.540 177.584 0.085 0.000 1.062 166 A CA -0.191 51.888 52.037 0.070 0.000 0.760 166 A CB -0.324 18.730 19.000 0.092 0.000 0.995 166 A HN 0.775 nan 8.150 nan 0.000 0.501 167 D N 1.565 122.005 120.400 0.066 0.000 2.601 167 D HA 0.095 4.744 4.640 0.015 0.000 0.229 167 D C 0.285 176.630 176.300 0.075 0.000 1.140 167 D CA 1.635 55.675 54.000 0.066 0.000 0.862 167 D CB 0.145 40.975 40.800 0.050 0.000 1.192 167 D HN 0.575 nan 8.370 nan 0.000 0.480 168 D N -0.167 120.280 120.400 0.078 0.000 2.981 168 D HA -0.161 4.487 4.640 0.015 0.000 0.223 168 D C -0.534 175.818 176.300 0.087 0.000 1.151 168 D CA 0.749 54.792 54.000 0.072 0.000 0.827 168 D CB -1.449 39.377 40.800 0.043 0.000 1.101 168 D HN 0.162 nan 8.370 nan 0.000 0.426 169 S N -0.384 115.392 115.700 0.126 0.000 2.654 169 S HA 0.729 5.208 4.470 0.015 0.000 0.283 169 S C 0.640 175.337 174.600 0.161 0.000 1.180 169 S CA -0.587 57.709 58.200 0.160 0.000 1.021 169 S CB 1.949 65.328 63.200 0.297 0.000 1.018 169 S HN 0.154 nan 8.310 nan 0.000 0.532 170 I N 2.169 122.813 120.570 0.123 0.000 2.436 170 I HA 0.360 4.539 4.170 0.015 0.000 0.289 170 I C -1.152 175.023 176.117 0.096 0.000 1.010 170 I CA -0.725 60.639 61.300 0.107 0.000 1.098 170 I CB 1.609 39.669 38.000 0.099 0.000 1.266 170 I HN 0.315 nan 8.210 nan 0.000 0.434 171 L N 6.394 127.631 121.223 0.023 0.000 2.265 171 L HA 0.650 4.999 4.340 0.015 0.000 0.289 171 L C 0.567 177.360 176.870 -0.129 0.000 1.033 171 L CA 0.115 54.967 54.840 0.020 0.000 0.814 171 L CB 1.008 43.066 42.059 -0.001 0.000 1.203 171 L HN 0.655 nan 8.230 nan 0.000 0.423 172 G N 3.261 112.016 108.800 -0.074 0.000 2.664 172 G HA2 0.348 4.317 3.960 0.015 0.000 0.242 172 G HA3 0.348 4.317 3.960 0.015 0.000 0.242 172 G C 0.251 175.062 174.900 -0.149 0.000 1.225 172 G CA -0.184 44.845 45.100 -0.119 0.000 0.849 172 G HN 1.024 nan 8.290 nan 0.000 0.581 173 G N -1.181 107.527 108.800 -0.153 0.000 2.265 173 G HA2 0.490 4.458 3.960 0.015 0.000 0.240 173 G HA3 0.490 4.458 3.960 0.015 0.000 0.240 173 G C 1.351 176.207 174.900 -0.072 0.000 1.270 173 G CA 0.690 45.718 45.100 -0.119 0.000 0.901 173 G HN 2.034 nan 8.290 nan 0.000 0.507 174 G N 0.906 109.667 108.800 -0.064 0.000 2.189 174 G HA2 0.085 4.054 3.960 0.015 0.000 0.267 174 G HA3 0.085 4.054 3.960 0.015 0.000 0.267 174 G C 0.801 175.680 174.900 -0.034 0.000 0.975 174 G CA 0.840 45.916 45.100 -0.040 0.000 0.644 174 G HN 2.003 nan 8.290 nan 0.000 0.537 175 A N -0.240 122.556 122.820 -0.040 0.000 2.407 175 A HA 0.663 4.991 4.320 0.015 0.000 0.248 175 A C 0.546 178.115 177.584 -0.025 0.000 1.082 175 A CA 1.145 53.169 52.037 -0.022 0.000 0.785 175 A CB 0.541 19.536 19.000 -0.008 0.000 1.020 175 A HN 0.746 nan 8.150 nan 0.000 0.489 176 T N 2.883 117.426 114.554 -0.018 0.000 2.833 176 T HA 0.390 4.749 4.350 0.015 0.000 0.297 176 T C -0.576 174.104 174.700 -0.034 0.000 1.015 176 T CA -0.188 61.896 62.100 -0.026 0.000 0.963 176 T CB 0.502 69.357 68.868 -0.022 0.000 0.955 176 T HN 0.495 nan 8.240 nan 0.000 0.449 177 L N 6.075 127.267 121.223 -0.051 0.000 2.315 177 L HA 0.392 4.741 4.340 0.015 0.000 0.283 177 L C 0.995 177.818 176.870 -0.078 0.000 1.089 177 L CA 0.247 55.037 54.840 -0.084 0.000 0.833 177 L CB 0.724 42.713 42.059 -0.117 0.000 1.170 177 L HN 0.552 nan 8.230 nan 0.000 0.442 178 V N 0.772 120.639 119.914 -0.079 0.000 3.605 178 V HA 0.536 4.665 4.120 0.015 0.000 0.284 178 V C 0.575 176.626 176.094 -0.071 0.000 1.386 178 V CA 0.636 62.899 62.300 -0.063 0.000 1.053 178 V CB -0.757 31.041 31.823 -0.042 0.000 0.857 178 V HN 0.636 nan 8.190 nan 0.000 0.436 179 K N 0.421 120.759 120.400 -0.102 0.000 2.385 179 K HA 0.626 4.955 4.320 0.015 0.000 0.248 179 K C -0.383 176.131 176.600 -0.143 0.000 0.955 179 K CA -0.655 55.570 56.287 -0.103 0.000 0.816 179 K CB 0.388 32.833 32.500 -0.091 0.000 1.250 179 K HN 0.465 nan 8.250 nan 0.000 0.434 180 N N 1.920 120.554 118.700 -0.110 0.000 2.353 180 N HA 0.057 4.806 4.740 0.015 0.000 0.248 180 N C -0.658 174.756 175.510 -0.160 0.000 1.240 180 N CA 0.371 53.351 53.050 -0.116 0.000 0.862 180 N CB 0.445 38.890 38.487 -0.070 0.000 1.086 180 N HN 0.505 nan 8.380 nan 0.000 0.453 181 Q N 1.880 121.568 119.800 -0.187 0.000 2.490 181 Q HA 0.102 4.451 4.340 0.015 0.000 0.255 181 Q C -0.704 175.262 176.000 -0.057 0.000 0.997 181 Q CA -0.388 55.297 55.803 -0.197 0.000 0.709 181 Q CB 1.155 29.573 28.738 -0.533 0.000 1.255 181 Q HN 0.738 nan 8.270 nan 0.000 0.486 182 D N -1.074 119.319 120.400 -0.011 0.000 2.350 182 D HA 0.020 4.669 4.640 0.015 0.000 0.213 182 D C 0.399 176.730 176.300 0.052 0.000 1.031 182 D CA 0.323 54.334 54.000 0.018 0.000 0.861 182 D CB 0.425 41.230 40.800 0.008 0.000 0.926 182 D HN 0.440 nan 8.370 nan 0.000 0.520 183 E N 1.625 121.876 120.200 0.085 0.000 2.156 183 E HA 0.328 4.687 4.350 0.015 0.000 0.279 183 E C 0.021 176.738 176.600 0.195 0.000 0.965 183 E CA -1.200 55.267 56.400 0.112 0.000 0.789 183 E CB 0.334 30.095 29.700 0.100 0.000 1.098 183 E HN 0.466 nan 8.360 nan 0.000 0.397 184 K N 0.933 121.419 120.400 0.143 0.000 2.469 184 K HA 0.524 4.853 4.320 0.015 0.000 0.274 184 K C 0.589 177.234 176.600 0.075 0.000 0.983 184 K CA 0.407 56.785 56.287 0.152 0.000 0.974 184 K CB 0.828 33.376 32.500 0.080 0.000 0.913 184 K HN 0.737 nan 8.250 nan 0.000 0.493 185 G N 0.460 109.219 108.800 -0.069 0.000 2.427 185 G HA2 0.348 4.317 3.960 0.015 0.000 0.306 185 G HA3 0.348 4.317 3.960 0.015 0.000 0.306 185 G C -1.734 172.706 174.900 -0.767 0.000 1.280 185 G CA -0.837 43.973 45.100 -0.483 0.000 0.837 185 G HN 0.465 nan 8.290 nan 0.000 0.482 186 V N 0.701 120.119 119.914 -0.826 0.000 2.384 186 V HA 0.640 4.769 4.120 0.015 0.000 0.287 186 V C -1.157 174.511 176.094 -0.709 0.000 1.020 186 V CA -0.435 61.527 62.300 -0.564 0.000 0.850 186 V CB 0.666 32.339 31.823 -0.250 0.000 0.987 186 V HN 0.472 nan 8.190 nan 0.000 0.436 187 F N 4.738 124.677 119.950 -0.018 0.000 2.467 187 F HA 0.763 5.297 4.527 0.012 0.000 0.336 187 F C 0.049 175.828 175.800 -0.035 0.000 1.123 187 F CA -0.971 57.015 58.000 -0.023 0.000 0.964 187 F CB 2.017 41.003 39.000 -0.023 0.000 1.136 187 F HN 0.383 nan 8.300 nan 0.000 0.447 188 V N 0.283 120.265 119.914 0.114 0.000 2.876 188 V HA 1.074 5.203 4.120 0.015 0.000 0.312 188 V C -0.145 175.975 176.094 0.042 0.000 1.085 188 V CA -0.561 61.767 62.300 0.046 0.000 0.945 188 V CB 1.136 32.963 31.823 0.006 0.000 1.017 188 V HN 1.430 nan 8.190 nan 0.000 0.428 189 G N 1.357 110.169 108.800 0.019 0.000 2.603 189 G HA2 0.176 4.145 3.960 0.015 0.000 0.686 189 G HA3 0.176 4.145 3.960 0.015 0.000 0.686 189 G C -1.044 173.861 174.900 0.008 0.000 1.286 189 G CA -0.347 44.760 45.100 0.012 0.000 0.871 189 G HN 1.822 nan 8.290 nan 0.000 0.568 190 V N 3.116 123.031 119.914 0.002 0.000 2.284 190 V HA 0.539 4.668 4.120 0.015 0.000 0.274 190 V C -1.019 175.074 176.094 -0.001 0.000 1.023 190 V CA -0.658 61.640 62.300 -0.002 0.000 0.808 190 V CB 0.794 32.613 31.823 -0.006 0.000 1.035 190 V HN 0.888 nan 8.190 nan 0.000 0.445 191 P HA 0.550 nan 4.420 nan 0.000 0.278 191 P C -0.365 176.941 177.300 0.010 0.000 1.258 191 P CA -0.435 62.663 63.100 -0.004 0.000 0.811 191 P CB 1.245 32.939 31.700 -0.010 0.000 1.063 192 A N 0.559 123.384 122.820 0.009 0.000 2.451 192 A HA 0.533 4.862 4.320 0.015 0.000 0.266 192 A C 0.561 178.201 177.584 0.093 0.000 1.119 192 A CA -0.085 51.984 52.037 0.053 0.000 0.786 192 A CB -0.830 18.200 19.000 0.050 0.000 1.061 192 A HN 0.844 nan 8.150 nan 0.000 0.503 193 K N 2.819 123.299 120.400 0.133 0.000 2.259 193 K HA 0.623 4.952 4.320 0.015 0.000 0.249 193 K C 0.108 176.846 176.600 0.230 0.000 0.942 193 K CA -0.811 55.571 56.287 0.159 0.000 0.816 193 K CB 0.758 33.307 32.500 0.081 0.000 1.155 193 K HN 0.973 nan 8.250 nan 0.000 0.428 194 R N 1.926 122.598 120.500 0.287 0.000 2.537 194 R HA 0.139 4.488 4.340 0.015 0.000 0.281 194 R C 0.242 176.530 176.300 -0.020 0.000 0.988 194 R CA 0.233 56.394 56.100 0.102 0.000 1.077 194 R CB 0.088 30.468 30.300 0.134 0.000 0.932 194 R HN 0.808 nan 8.270 nan 0.000 0.409 195 M N 0.000 119.526 119.600 -0.123 0.000 2.572 195 M HA 0.000 4.489 4.480 0.015 0.000 0.227 195 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 195 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411