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 1kk5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 G N 3.293 112.140 108.800 0.080 0.000 2.663 2 G HA2 0.013 3.974 3.960 0.001 0.000 0.686 2 G HA3 0.013 3.974 3.960 0.001 0.000 0.686 2 G C -3.135 171.875 174.900 0.183 0.000 1.246 2 G CA -0.896 44.273 45.100 0.115 0.000 0.795 2 G HN 0.562 nan 8.290 nan 0.000 0.627 3 P HA 0.319 nan 4.420 nan 0.000 0.274 3 P C -0.359 177.155 177.300 0.356 0.000 1.256 3 P CA -0.757 62.523 63.100 0.301 0.000 0.795 3 P CB 0.608 32.522 31.700 0.357 0.000 1.038 4 N N 1.680 120.541 118.700 0.269 0.000 2.411 4 N HA 0.061 4.802 4.740 0.001 0.000 0.259 4 N C -1.422 174.157 175.510 0.116 0.000 1.103 4 N CA -2.014 51.139 53.050 0.171 0.000 0.954 4 N CB 0.421 38.979 38.487 0.118 0.000 1.085 4 N HN 0.165 nan 8.380 nan 0.000 0.485 5 P HA -0.157 nan 4.420 nan 0.000 0.218 5 P C 1.288 178.396 177.300 -0.321 0.000 1.146 5 P CA 0.934 63.612 63.100 -0.702 0.000 0.813 5 P CB 0.302 31.376 31.700 -1.043 0.000 0.778 6 M N -0.695 118.832 119.600 -0.122 0.000 2.394 6 M HA 0.019 4.500 4.480 0.001 0.000 0.264 6 M C 1.027 177.350 176.300 0.039 0.000 1.073 6 M CA 0.478 55.749 55.300 -0.048 0.000 1.111 6 M CB -1.245 31.339 32.600 -0.027 0.000 1.401 6 M HN -0.127 nan 8.290 nan 0.000 0.448 7 K N 0.618 121.094 120.400 0.127 0.000 2.378 7 K HA 0.067 4.388 4.320 0.001 0.000 0.288 7 K C 1.152 177.835 176.600 0.137 0.000 1.057 7 K CA -0.149 56.223 56.287 0.140 0.000 0.971 7 K CB 0.733 33.326 32.500 0.155 0.000 0.975 7 K HN 0.187 nan 8.250 nan 0.000 0.475 8 M N 2.596 122.194 119.600 -0.004 0.000 2.073 8 M HA -0.221 4.260 4.480 0.001 0.000 0.258 8 M C -0.027 176.015 176.300 -0.429 0.000 1.070 8 M CA 1.888 57.052 55.300 -0.226 0.000 1.103 8 M CB -0.054 32.328 32.600 -0.364 0.000 1.321 8 M HN 0.493 nan 8.290 nan 0.000 0.405 9 Y N -0.502 119.790 120.300 -0.013 0.000 2.575 9 Y HA 0.227 4.777 4.550 0.001 0.000 0.326 9 Y C -1.582 174.242 175.900 -0.127 0.000 0.979 9 Y CA -2.134 55.914 58.100 -0.087 0.000 1.286 9 Y CB 0.207 38.641 38.460 -0.044 0.000 1.093 9 Y HN 0.125 nan 8.280 nan 0.000 0.501 10 P HA -0.095 nan 4.420 nan 0.000 0.223 10 P C 0.065 177.315 177.300 -0.085 0.000 1.151 10 P CA 1.259 64.250 63.100 -0.181 0.000 0.787 10 P CB 0.809 32.159 31.700 -0.584 0.000 0.788 11 I N 0.800 121.319 120.570 -0.085 0.000 2.312 11 I HA 0.198 4.369 4.170 0.001 0.000 0.290 11 I C 0.809 176.910 176.117 -0.025 0.000 1.008 11 I CA -1.004 60.263 61.300 -0.055 0.000 1.226 11 I CB 1.090 39.041 38.000 -0.080 0.000 1.371 11 I HN -0.213 nan 8.210 nan 0.000 0.468 12 E N 4.352 124.542 120.200 -0.016 0.000 2.502 12 E HA -0.045 4.305 4.350 0.001 0.000 0.261 12 E C 1.203 177.782 176.600 -0.035 0.000 0.974 12 E CA 1.118 57.508 56.400 -0.016 0.000 0.936 12 E CB 0.565 30.259 29.700 -0.009 0.000 0.926 12 E HN 0.990 nan 8.360 nan 0.000 0.459 13 G N 3.611 112.383 108.800 -0.047 0.000 2.186 13 G HA2 -0.316 3.644 3.960 0.001 0.000 0.266 13 G HA3 -0.316 3.644 3.960 0.001 0.000 0.266 13 G C 0.278 175.130 174.900 -0.080 0.000 0.982 13 G CA 0.683 45.746 45.100 -0.063 0.000 0.670 13 G HN 0.563 nan 8.290 nan 0.000 0.533 14 N N -0.227 118.422 118.700 -0.085 0.000 2.479 14 N HA 0.550 5.290 4.740 0.001 0.000 0.261 14 N C 0.706 176.135 175.510 -0.135 0.000 0.979 14 N CA 0.482 53.480 53.050 -0.087 0.000 0.930 14 N CB 1.170 39.623 38.487 -0.058 0.000 1.172 14 N HN 0.421 nan 8.380 nan 0.000 0.499 15 K N 1.479 121.764 120.400 -0.192 0.000 2.399 15 K HA 0.069 4.390 4.320 0.001 0.000 0.204 15 K C 1.451 178.004 176.600 -0.078 0.000 1.023 15 K CA 0.465 56.543 56.287 -0.348 0.000 1.127 15 K CB -0.071 32.174 32.500 -0.425 0.000 0.856 15 K HN 0.632 nan 8.250 nan 0.000 0.514 16 S N -0.556 115.138 115.700 -0.010 0.000 2.398 16 S HA 0.074 4.545 4.470 0.001 0.000 0.220 16 S C 0.879 175.515 174.600 0.060 0.000 1.046 16 S CA 0.693 58.903 58.200 0.016 0.000 0.953 16 S CB -0.029 63.156 63.200 -0.025 0.000 0.856 16 S HN 0.209 nan 8.310 nan 0.000 0.506 17 V N 4.553 124.498 119.914 0.051 0.000 2.470 17 V HA 0.345 4.466 4.120 0.001 0.000 0.276 17 V C -0.004 176.142 176.094 0.086 0.000 1.040 17 V CA -0.114 62.218 62.300 0.055 0.000 1.008 17 V CB 0.267 32.057 31.823 -0.055 0.000 0.990 17 V HN 0.719 nan 8.190 nan 0.000 0.477 18 Q N 4.760 124.611 119.800 0.085 0.000 2.421 18 Q HA 0.541 4.881 4.340 0.001 0.000 0.280 18 Q C -1.520 174.505 176.000 0.041 0.000 1.085 18 Q CA -0.849 54.930 55.803 -0.041 0.000 0.807 18 Q CB 2.148 30.835 28.738 -0.085 0.000 1.405 18 Q HN 0.487 nan 8.270 nan 0.000 0.419 19 F N 1.739 121.674 119.950 -0.025 0.000 2.420 19 F HA 0.294 4.821 4.527 0.000 0.000 0.352 19 F C 1.448 177.218 175.800 -0.050 0.000 1.108 19 F CA -0.781 57.209 58.000 -0.016 0.000 1.162 19 F CB 1.038 39.998 39.000 -0.067 0.000 1.118 19 F HN 0.552 nan 8.300 nan 0.000 0.510 20 I N 2.894 123.569 120.570 0.175 0.000 2.394 20 I HA -0.241 3.930 4.170 0.001 0.000 0.251 20 I C 2.499 178.629 176.117 0.022 0.000 1.136 20 I CA 0.973 62.312 61.300 0.064 0.000 1.425 20 I CB -0.272 37.708 38.000 -0.033 0.000 1.079 20 I HN 0.654 nan 8.210 nan 0.000 0.425 21 K N 1.482 121.859 120.400 -0.038 0.000 1.991 21 K HA -0.172 4.148 4.320 0.001 0.000 0.212 21 K C -0.559 176.015 176.600 -0.043 0.000 1.049 21 K CA 1.852 58.094 56.287 -0.075 0.000 0.932 21 K CB -1.080 31.321 32.500 -0.164 0.000 0.717 21 K HN 0.183 nan 8.250 nan 0.000 0.441 22 P HA -0.120 nan 4.420 nan 0.000 0.225 22 P C 1.358 178.649 177.300 -0.015 0.000 1.148 22 P CA 1.259 64.343 63.100 -0.026 0.000 0.779 22 P CB -0.067 31.623 31.700 -0.018 0.000 0.780 23 I N -0.921 119.647 120.570 -0.004 0.000 2.400 23 I HA -0.078 4.092 4.170 0.001 0.000 0.248 23 I C 1.806 177.936 176.117 0.020 0.000 1.109 23 I CA 0.981 62.285 61.300 0.007 0.000 1.425 23 I CB -0.254 37.763 38.000 0.029 0.000 1.094 23 I HN -0.184 nan 8.210 nan 0.000 0.425 24 L N 0.058 121.298 121.223 0.029 0.000 2.791 24 L HA 0.181 4.521 4.340 0.001 0.000 0.239 24 L C 1.735 178.611 176.870 0.010 0.000 1.203 24 L CA 0.067 54.922 54.840 0.026 0.000 1.002 24 L CB -0.298 41.789 42.059 0.048 0.000 1.295 24 L HN 0.173 nan 8.230 nan 0.000 0.504 25 E N 1.837 122.037 120.200 -0.000 0.000 2.150 25 E HA -0.159 4.191 4.350 0.001 0.000 0.193 25 E C 1.916 178.514 176.600 -0.003 0.000 0.985 25 E CA 1.228 57.624 56.400 -0.007 0.000 0.814 25 E CB 0.248 29.940 29.700 -0.014 0.000 0.752 25 E HN 0.507 nan 8.360 nan 0.000 0.466 26 K N 0.791 121.190 120.400 -0.001 0.000 2.790 26 K HA 0.208 4.528 4.320 0.001 0.000 0.229 26 K C 0.060 176.658 176.600 -0.004 0.000 1.040 26 K CA 0.299 56.584 56.287 -0.002 0.000 1.211 26 K CB -0.614 31.885 32.500 -0.001 0.000 1.002 26 K HN 0.034 nan 8.250 nan 0.000 0.479 27 L N -0.465 120.757 121.223 -0.000 0.000 2.371 27 L HA 0.479 4.820 4.340 0.001 0.000 0.262 27 L C -0.170 176.698 176.870 -0.003 0.000 1.006 27 L CA -1.055 53.785 54.840 -0.001 0.000 0.818 27 L CB 2.466 44.536 42.059 0.019 0.000 1.354 27 L HN 0.288 nan 8.230 nan 0.000 0.415 28 E N 1.458 121.641 120.200 -0.030 0.000 2.214 28 E HA 0.207 4.558 4.350 0.001 0.000 0.274 28 E C -0.511 176.073 176.600 -0.028 0.000 0.977 28 E CA -0.383 55.995 56.400 -0.037 0.000 0.827 28 E CB 0.969 30.632 29.700 -0.063 0.000 1.130 28 E HN 0.585 nan 8.360 nan 0.000 0.394 29 N N 0.630 119.337 118.700 0.012 0.000 2.747 29 N HA -0.160 4.580 4.740 0.001 0.000 0.249 29 N C -1.388 174.225 175.510 0.171 0.000 1.107 29 N CA 0.599 53.691 53.050 0.071 0.000 0.707 29 N CB -1.052 37.463 38.487 0.046 0.000 1.054 29 N HN 0.136 nan 8.380 nan 0.000 0.555 30 V N 0.294 120.274 119.914 0.110 0.000 2.569 30 V HA 0.354 4.475 4.120 0.001 0.000 0.301 30 V C -0.205 175.907 176.094 0.030 0.000 1.044 30 V CA -0.580 61.772 62.300 0.087 0.000 0.874 30 V CB 2.396 34.281 31.823 0.103 0.000 1.002 30 V HN 0.079 nan 8.190 nan 0.000 0.424 31 E N 3.295 123.500 120.200 0.008 0.000 2.234 31 E HA 0.768 5.119 4.350 0.001 0.000 0.266 31 E C -1.530 175.051 176.600 -0.032 0.000 0.877 31 E CA -0.533 55.859 56.400 -0.013 0.000 0.758 31 E CB 2.723 32.413 29.700 -0.016 0.000 1.170 31 E HN 0.447 nan 8.360 nan 0.000 0.415 32 V N 1.505 121.391 119.914 -0.047 0.000 2.789 32 V HA 0.571 4.692 4.120 0.001 0.000 0.311 32 V C 0.595 176.624 176.094 -0.109 0.000 1.073 32 V CA -1.085 61.172 62.300 -0.072 0.000 0.921 32 V CB 1.935 33.723 31.823 -0.057 0.000 1.009 32 V HN 0.802 nan 8.190 nan 0.000 0.426 33 G N 1.569 110.285 108.800 -0.140 0.000 2.667 33 G HA2 0.310 4.270 3.960 0.001 0.000 0.250 33 G HA3 0.310 4.270 3.960 0.001 0.000 0.250 33 G C 0.673 175.415 174.900 -0.264 0.000 1.212 33 G CA -0.127 44.864 45.100 -0.183 0.000 0.874 33 G HN 0.779 nan 8.290 nan 0.000 0.561 34 E N 0.023 120.019 120.200 -0.339 0.000 2.028 34 E HA -0.119 4.232 4.350 0.001 0.000 0.191 34 E C 1.583 177.654 176.600 -0.881 0.000 0.988 34 E CA 1.451 57.516 56.400 -0.559 0.000 0.799 34 E CB -0.248 29.119 29.700 -0.556 0.000 0.755 34 E HN 0.684 nan 8.360 nan 0.000 0.447 35 Y N 1.522 121.377 120.300 -0.742 0.000 2.457 35 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 35 Y C 0.752 176.468 175.900 -0.306 0.000 1.164 35 Y CA -0.257 57.391 58.100 -0.754 0.000 1.274 35 Y CB 0.457 38.429 38.460 -0.813 0.000 1.097 35 Y HN -0.204 nan 8.280 nan 0.000 0.523 36 S N 1.138 116.755 115.700 -0.138 0.000 2.568 36 S HA 0.143 4.614 4.470 0.001 0.000 0.282 36 S C -0.559 174.190 174.600 0.249 0.000 1.338 36 S CA -0.229 57.999 58.200 0.047 0.000 1.045 36 S CB -0.050 63.092 63.200 -0.096 0.000 0.873 36 S HN 0.439 nan 8.310 nan 0.000 0.516 37 Y N -0.245 120.131 120.300 0.126 0.000 2.638 37 Y HA 0.772 5.322 4.550 0.001 0.000 0.339 37 Y C -1.333 174.609 175.900 0.071 0.000 1.084 37 Y CA -1.677 56.524 58.100 0.167 0.000 1.068 37 Y CB 0.920 39.503 38.460 0.205 0.000 1.294 37 Y HN 0.531 nan 8.280 nan 0.000 0.480 38 Y N 1.490 121.713 120.300 -0.128 0.000 2.446 38 Y HA 0.485 5.036 4.550 0.000 0.000 0.345 38 Y C -1.578 174.339 175.900 0.027 0.000 0.984 38 Y CA -2.040 55.901 58.100 -0.266 0.000 1.058 38 Y CB 1.961 40.265 38.460 -0.261 0.000 1.220 38 Y HN 0.814 nan 8.280 nan 0.000 0.455 39 D N 3.608 123.730 120.400 -0.464 0.000 2.473 39 D HA 0.190 4.831 4.640 0.001 0.000 0.226 39 D C -0.583 175.290 176.300 -0.711 0.000 1.089 39 D CA 0.108 53.922 54.000 -0.311 0.000 0.883 39 D CB 0.915 41.692 40.800 -0.039 0.000 1.029 39 D HN 0.505 nan 8.370 nan 0.000 0.517 40 S N 3.017 118.341 115.700 -0.626 0.000 2.558 40 S HA -0.062 4.408 4.470 0.001 0.000 0.291 40 S C 1.264 175.737 174.600 -0.212 0.000 1.306 40 S CA 0.100 58.024 58.200 -0.460 0.000 1.056 40 S CB 0.769 63.904 63.200 -0.108 0.000 0.836 40 S HN 0.582 nan 8.310 nan 0.000 0.504 41 K N 3.117 123.464 120.400 -0.090 0.000 2.099 41 K HA 0.197 4.518 4.320 0.001 0.000 0.203 41 K C 0.858 177.465 176.600 0.011 0.000 1.047 41 K CA 0.881 57.163 56.287 -0.008 0.000 0.963 41 K CB 0.064 32.598 32.500 0.057 0.000 0.759 41 K HN 0.603 nan 8.250 nan 0.000 0.451 42 N N -1.089 117.631 118.700 0.035 0.000 2.194 42 N HA 0.146 4.886 4.740 0.001 0.000 0.231 42 N C -0.216 175.315 175.510 0.035 0.000 1.247 42 N CA 0.714 53.783 53.050 0.031 0.000 0.884 42 N CB 1.881 40.389 38.487 0.036 0.000 1.146 42 N HN 0.438 nan 8.380 nan 0.000 0.516 43 G N 1.688 110.514 108.800 0.043 0.000 2.179 43 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 43 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 43 G C 0.021 174.984 174.900 0.106 0.000 0.990 43 G CA 0.032 45.166 45.100 0.056 0.000 0.646 43 G HN 0.416 nan 8.290 nan 0.000 0.517 44 E N 1.680 121.959 120.200 0.132 0.000 2.390 44 E HA 0.453 4.803 4.350 0.001 0.000 0.261 44 E C 0.310 177.064 176.600 0.256 0.000 1.076 44 E CA 0.484 56.983 56.400 0.164 0.000 0.905 44 E CB 0.481 30.271 29.700 0.150 0.000 0.984 44 E HN 0.603 nan 8.360 nan 0.000 0.427 45 T N 0.327 115.009 114.554 0.212 0.000 2.845 45 T HA 0.201 4.551 4.350 0.001 0.000 0.288 45 T C 0.755 175.587 174.700 0.220 0.000 0.980 45 T CA -0.803 61.444 62.100 0.245 0.000 1.071 45 T CB 0.476 69.436 68.868 0.154 0.000 0.941 45 T HN 0.416 nan 8.240 nan 0.000 0.487 46 F N 2.732 122.735 119.950 0.089 0.000 2.176 46 F HA -0.235 4.292 4.527 0.000 0.000 0.301 46 F C 2.156 177.847 175.800 -0.182 0.000 1.071 46 F CA 2.164 60.023 58.000 -0.234 0.000 1.289 46 F CB -0.437 38.363 39.000 -0.334 0.000 1.028 46 F HN 0.839 nan 8.300 nan 0.000 0.494 47 D N -0.256 120.055 120.400 -0.149 0.000 2.182 47 D HA -0.232 4.409 4.640 0.001 0.000 0.201 47 D C 1.367 177.509 176.300 -0.263 0.000 0.986 47 D CA 1.165 55.037 54.000 -0.214 0.000 0.847 47 D CB -0.641 40.116 40.800 -0.073 0.000 0.942 47 D HN 0.307 nan 8.370 nan 0.000 0.467 48 K N -0.035 120.246 120.400 -0.198 0.000 2.555 48 K HA 0.006 4.327 4.320 0.001 0.000 0.193 48 K C 1.409 177.851 176.600 -0.263 0.000 1.032 48 K CA 0.315 56.499 56.287 -0.171 0.000 1.004 48 K CB 0.221 32.676 32.500 -0.075 0.000 0.804 48 K HN 0.318 nan 8.250 nan 0.000 0.496 49 Q N 0.119 119.635 119.800 -0.473 0.000 2.247 49 Q HA 0.240 4.581 4.340 0.001 0.000 0.211 49 Q C 0.403 176.043 176.000 -0.599 0.000 0.861 49 Q CA 0.120 55.582 55.803 -0.567 0.000 0.949 49 Q CB 0.880 29.122 28.738 -0.827 0.000 1.115 49 Q HN 0.273 nan 8.270 nan 0.000 0.507 50 I N 2.415 122.662 120.570 -0.537 0.000 2.306 50 I HA 0.260 4.430 4.170 0.001 0.000 0.288 50 I C -0.180 175.750 176.117 -0.311 0.000 1.036 50 I CA -0.433 60.621 61.300 -0.409 0.000 1.221 50 I CB 0.570 38.356 38.000 -0.357 0.000 1.385 50 I HN -0.138 nan 8.210 nan 0.000 0.472 51 L N 6.306 127.344 121.223 -0.309 0.000 2.357 51 L HA 0.366 4.706 4.340 0.001 0.000 0.273 51 L C -0.015 176.662 176.870 -0.323 0.000 1.080 51 L CA -0.839 53.752 54.840 -0.415 0.000 0.803 51 L CB 0.228 41.980 42.059 -0.512 0.000 1.174 51 L HN 0.535 nan 8.230 nan 0.000 0.443 52 Y N -0.147 119.978 120.300 -0.292 0.000 3.225 52 Y HA -0.302 4.248 4.550 0.000 0.000 0.211 52 Y C 0.560 176.102 175.900 -0.596 0.000 1.223 52 Y CA 0.299 58.074 58.100 -0.542 0.000 1.284 52 Y CB -1.974 36.308 38.460 -0.297 0.000 1.367 52 Y HN 0.584 nan 8.280 nan 0.000 0.566 53 H N 0.609 119.385 119.070 -0.490 0.000 2.741 53 H HA 0.317 4.873 4.556 0.001 0.000 0.282 53 H C -0.657 174.504 175.328 -0.279 0.000 1.122 53 H CA -0.573 55.292 56.048 -0.306 0.000 1.293 53 H CB 0.188 29.840 29.762 -0.182 0.000 1.415 53 H HN 0.310 nan 8.280 nan 0.000 0.472 54 Y N 6.434 126.749 120.300 0.025 0.000 2.342 54 Y HA 0.164 4.714 4.550 0.001 0.000 0.338 54 Y C -1.445 174.378 175.900 -0.128 0.000 0.965 54 Y CA -2.462 55.602 58.100 -0.059 0.000 1.159 54 Y CB 1.382 39.843 38.460 0.002 0.000 1.157 54 Y HN 0.658 nan 8.280 nan 0.000 0.486 55 P HA -0.283 nan 4.420 nan 0.000 0.216 55 P C 1.867 179.160 177.300 -0.012 0.000 1.150 55 P CA 1.517 64.570 63.100 -0.078 0.000 0.843 55 P CB 0.190 31.846 31.700 -0.073 0.000 0.787 56 I N -0.370 120.209 120.570 0.016 0.000 2.208 56 I HA -0.177 3.994 4.170 0.001 0.000 0.245 56 I C 2.272 178.405 176.117 0.027 0.000 1.097 56 I CA 1.167 62.473 61.300 0.009 0.000 1.363 56 I CB -1.819 36.175 38.000 -0.010 0.000 1.051 56 I HN -0.106 nan 8.210 nan 0.000 0.413 57 L N 0.651 121.911 121.223 0.062 0.000 2.549 57 L HA 0.002 4.342 4.340 0.001 0.000 0.229 57 L C 1.284 178.187 176.870 0.054 0.000 1.158 57 L CA 1.109 55.989 54.840 0.067 0.000 0.842 57 L CB -1.455 40.670 42.059 0.110 0.000 0.952 57 L HN 0.550 nan 8.230 nan 0.000 0.452 58 N N 1.746 120.471 118.700 0.042 0.000 2.686 58 N HA -0.179 4.562 4.740 0.001 0.000 0.261 58 N C -0.917 174.629 175.510 0.059 0.000 1.001 58 N CA 0.788 53.859 53.050 0.036 0.000 0.764 58 N CB -0.718 37.782 38.487 0.022 0.000 0.898 58 N HN 0.509 nan 8.380 nan 0.000 0.544 59 D N -0.247 120.215 120.400 0.102 0.000 2.408 59 D HA 0.413 5.053 4.640 0.001 0.000 0.243 59 D C -0.312 176.107 176.300 0.199 0.000 1.075 59 D CA -0.613 53.453 54.000 0.110 0.000 0.832 59 D CB 1.058 41.915 40.800 0.094 0.000 1.162 59 D HN 0.154 nan 8.370 nan 0.000 0.515 60 K N 0.764 121.235 120.400 0.118 0.000 2.098 60 K HA 0.612 4.933 4.320 0.001 0.000 0.258 60 K C -0.481 176.129 176.600 0.016 0.000 0.973 60 K CA -1.030 55.331 56.287 0.123 0.000 0.898 60 K CB 1.757 34.298 32.500 0.069 0.000 1.057 60 K HN 0.434 nan 8.250 nan 0.000 0.447 61 L N 0.623 121.830 121.223 -0.028 0.000 2.341 61 L HA 0.477 4.818 4.340 0.001 0.000 0.278 61 L C -1.621 175.220 176.870 -0.049 0.000 1.005 61 L CA -0.165 54.617 54.840 -0.097 0.000 0.818 61 L CB 1.191 43.116 42.059 -0.224 0.000 1.259 61 L HN 0.511 nan 8.230 nan 0.000 0.418 62 K N 6.203 126.572 120.400 -0.052 0.000 2.378 62 K HA 0.710 5.030 4.320 0.001 0.000 0.252 62 K C -1.325 175.235 176.600 -0.067 0.000 0.931 62 K CA -0.531 55.727 56.287 -0.049 0.000 0.794 62 K CB 2.477 34.952 32.500 -0.042 0.000 1.181 62 K HN 0.539 nan 8.250 nan 0.000 0.425 63 I N 1.639 122.164 120.570 -0.075 0.000 2.545 63 I HA 0.333 4.504 4.170 0.001 0.000 0.292 63 I C 0.635 176.673 176.117 -0.132 0.000 1.040 63 I CA -0.710 60.529 61.300 -0.102 0.000 1.068 63 I CB 2.166 40.111 38.000 -0.092 0.000 1.251 63 I HN 0.831 nan 8.210 nan 0.000 0.424 64 G N 5.092 113.786 108.800 -0.176 0.000 2.489 64 G HA2 0.344 4.305 3.960 0.001 0.000 0.271 64 G HA3 0.344 4.305 3.960 0.001 0.000 0.271 64 G C -0.384 174.381 174.900 -0.225 0.000 1.427 64 G CA -0.506 44.458 45.100 -0.227 0.000 1.057 64 G HN 0.568 nan 8.290 nan 0.000 0.532 65 K N -1.402 118.842 120.400 -0.260 0.000 2.139 65 K HA 0.453 4.774 4.320 0.001 0.000 0.243 65 K C -0.699 175.819 176.600 -0.138 0.000 0.983 65 K CA -0.919 55.201 56.287 -0.279 0.000 0.890 65 K CB 1.279 33.608 32.500 -0.285 0.000 1.090 65 K HN 0.355 nan 8.250 nan 0.000 0.445 66 F N -1.244 118.754 119.950 0.080 0.000 3.090 66 F HA -0.253 4.275 4.527 0.000 0.000 0.282 66 F C -0.093 175.766 175.800 0.099 0.000 0.923 66 F CA -0.132 57.969 58.000 0.169 0.000 0.977 66 F CB -1.937 37.215 39.000 0.253 0.000 0.954 66 F HN 0.387 nan 8.300 nan 0.000 0.695 67 C N 1.058 120.420 119.300 0.103 0.000 2.330 67 C HA 0.582 5.042 4.460 0.001 0.000 0.344 67 C C 0.787 175.789 174.990 0.020 0.000 1.273 67 C CA -0.469 58.567 59.018 0.030 0.000 1.879 67 C CB 1.062 28.750 27.740 -0.086 0.000 2.376 67 C HN 0.422 nan 8.230 nan 0.000 0.534 68 S N 3.942 119.651 115.700 0.014 0.000 2.474 68 S HA 0.461 4.932 4.470 0.001 0.000 0.320 68 S C -0.441 174.055 174.600 -0.172 0.000 1.067 68 S CA -0.207 57.868 58.200 -0.207 0.000 1.127 68 S CB 0.105 63.328 63.200 0.037 0.000 0.971 68 S HN 0.570 nan 8.310 nan 0.000 0.472 69 I N 3.100 123.415 120.570 -0.426 0.000 2.304 69 I HA 0.346 4.517 4.170 0.001 0.000 0.291 69 I C 1.169 177.257 176.117 -0.048 0.000 1.018 69 I CA -0.345 60.847 61.300 -0.180 0.000 1.260 69 I CB 0.978 38.801 38.000 -0.296 0.000 1.390 69 I HN 0.665 nan 8.210 nan 0.000 0.475 70 G N 7.609 116.463 108.800 0.090 0.000 2.667 70 G HA2 0.282 4.242 3.960 0.001 0.000 0.250 70 G HA3 0.282 4.242 3.960 0.001 0.000 0.250 70 G C -2.530 172.479 174.900 0.181 0.000 1.212 70 G CA -0.938 44.236 45.100 0.122 0.000 0.874 70 G HN 0.343 nan 8.290 nan 0.000 0.561 71 P HA 0.110 nan 4.420 nan 0.000 0.268 71 P C 0.875 178.309 177.300 0.224 0.000 1.205 71 P CA 1.215 64.369 63.100 0.090 0.000 0.771 71 P CB 0.886 32.585 31.700 -0.002 0.000 0.858 72 G N 1.334 110.339 108.800 0.342 0.000 2.166 72 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 72 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 72 G C 0.218 175.227 174.900 0.183 0.000 0.986 72 G CA 0.027 45.266 45.100 0.231 0.000 0.683 72 G HN 0.541 nan 8.290 nan 0.000 0.527 73 V N 0.449 120.515 119.914 0.252 0.000 2.843 73 V HA 0.494 4.614 4.120 0.001 0.000 0.305 73 V C 0.930 177.082 176.094 0.097 0.000 1.065 73 V CA 1.059 63.450 62.300 0.153 0.000 1.116 73 V CB 1.516 33.438 31.823 0.166 0.000 0.968 73 V HN 0.354 nan 8.190 nan 0.000 0.487 74 T N 5.473 120.043 114.554 0.026 0.000 2.886 74 T HA 0.606 4.957 4.350 0.001 0.000 0.292 74 T C -0.628 174.032 174.700 -0.066 0.000 1.012 74 T CA -0.246 61.822 62.100 -0.053 0.000 0.982 74 T CB 1.169 70.005 68.868 -0.053 0.000 1.018 74 T HN 0.384 nan 8.240 nan 0.000 0.451 75 I N 3.642 124.131 120.570 -0.134 0.000 2.382 75 I HA 0.465 4.635 4.170 0.001 0.000 0.286 75 I C -0.618 175.417 176.117 -0.137 0.000 1.002 75 I CA -0.715 60.511 61.300 -0.124 0.000 1.135 75 I CB 1.485 39.399 38.000 -0.144 0.000 1.288 75 I HN 0.483 nan 8.210 nan 0.000 0.448 76 I N 7.013 127.537 120.570 -0.077 0.000 2.330 76 I HA 0.263 4.434 4.170 0.001 0.000 0.286 76 I C 0.167 176.268 176.117 -0.027 0.000 1.025 76 I CA -0.437 60.854 61.300 -0.016 0.000 1.197 76 I CB 0.761 38.791 38.000 0.049 0.000 1.358 76 I HN 0.433 nan 8.210 nan 0.000 0.467 77 M N 3.918 123.490 119.600 -0.046 0.000 2.055 77 M HA 0.177 4.657 4.480 0.001 0.000 0.279 77 M C 1.459 177.764 176.300 0.009 0.000 1.236 77 M CA -0.001 55.264 55.300 -0.058 0.000 1.074 77 M CB -0.057 32.482 32.600 -0.101 0.000 1.394 77 M HN 0.419 nan 8.290 nan 0.000 0.492 78 N N 0.706 119.416 118.700 0.017 0.000 2.635 78 N HA -0.086 4.654 4.740 0.001 0.000 0.191 78 N C 1.341 176.870 175.510 0.032 0.000 1.155 78 N CA 0.892 53.955 53.050 0.022 0.000 0.927 78 N CB -0.216 38.294 38.487 0.037 0.000 0.976 78 N HN 0.852 nan 8.380 nan 0.000 0.448 79 G N 0.757 109.579 108.800 0.037 0.000 2.501 79 G HA2 -0.138 3.822 3.960 0.001 0.000 0.220 79 G HA3 -0.138 3.822 3.960 0.001 0.000 0.220 79 G C 1.225 176.098 174.900 -0.045 0.000 1.114 79 G CA 0.760 45.914 45.100 0.091 0.000 0.757 79 G HN 0.382 nan 8.290 nan 0.000 0.559 80 A N 0.146 122.779 122.820 -0.311 0.000 2.423 80 A HA 0.313 4.633 4.320 0.001 0.000 0.246 80 A C 0.488 177.969 177.584 -0.172 0.000 1.278 80 A CA -0.515 51.182 52.037 -0.567 0.000 0.903 80 A CB 0.026 18.342 19.000 -1.140 0.000 0.997 80 A HN 0.248 nan 8.150 nan 0.000 0.510 81 N N 1.180 119.851 118.700 -0.048 0.000 2.514 81 N HA 0.190 4.931 4.740 0.001 0.000 0.277 81 N C -0.717 174.873 175.510 0.133 0.000 1.126 81 N CA 0.177 53.241 53.050 0.022 0.000 0.978 81 N CB 0.306 38.799 38.487 0.010 0.000 1.106 81 N HN 0.448 nan 8.380 nan 0.000 0.461 82 H N 0.363 119.391 119.070 -0.072 0.000 2.463 82 H HA 0.210 4.766 4.556 0.001 0.000 0.332 82 H C 0.437 175.746 175.328 -0.031 0.000 1.127 82 H CA -0.846 55.167 56.048 -0.058 0.000 1.238 82 H CB 2.130 31.858 29.762 -0.058 0.000 1.478 82 H HN 0.408 nan 8.280 nan 0.000 0.499 83 R N 2.887 123.429 120.500 0.069 0.000 2.698 83 R HA -0.018 4.322 4.340 0.001 0.000 0.266 83 R C 0.532 176.874 176.300 0.069 0.000 1.026 83 R CA 0.413 56.541 56.100 0.048 0.000 1.102 83 R CB 0.381 30.699 30.300 0.029 0.000 0.978 83 R HN 0.792 nan 8.270 nan 0.000 0.436 84 M N 2.019 121.648 119.600 0.049 0.000 2.621 84 M HA 0.171 4.652 4.480 0.001 0.000 0.421 84 M C -0.430 175.889 176.300 0.031 0.000 1.180 84 M CA -0.393 54.934 55.300 0.045 0.000 0.875 84 M CB 0.901 33.522 32.600 0.034 0.000 1.572 84 M HN 0.617 nan 8.290 nan 0.000 0.541 85 D N 1.154 121.570 120.400 0.028 0.000 2.312 85 D HA 0.113 4.754 4.640 0.001 0.000 0.211 85 D C 0.946 177.258 176.300 0.021 0.000 0.964 85 D CA 1.118 55.130 54.000 0.019 0.000 0.877 85 D CB 0.432 41.241 40.800 0.015 0.000 0.924 85 D HN 0.505 nan 8.370 nan 0.000 0.515 86 G N 0.508 109.327 108.800 0.032 0.000 3.253 86 G HA2 0.274 4.235 3.960 0.001 0.000 0.175 86 G HA3 0.274 4.235 3.960 0.001 0.000 0.175 86 G C -0.860 174.073 174.900 0.055 0.000 1.098 86 G CA -0.164 44.957 45.100 0.034 0.000 0.790 86 G HN 0.175 nan 8.290 nan 0.000 0.648 87 S N -0.353 115.396 115.700 0.083 0.000 2.572 87 S HA 0.315 4.785 4.470 0.001 0.000 0.279 87 S C 1.485 176.159 174.600 0.124 0.000 1.341 87 S CA 0.734 59.002 58.200 0.112 0.000 1.043 87 S CB 0.793 64.102 63.200 0.181 0.000 0.887 87 S HN 0.839 nan 8.310 nan 0.000 0.516 88 T N 2.324 116.953 114.554 0.124 0.000 3.107 88 T HA 0.103 4.454 4.350 0.001 0.000 0.249 88 T C 0.325 175.143 174.700 0.197 0.000 1.096 88 T CA -0.046 62.155 62.100 0.167 0.000 1.012 88 T CB -0.456 68.502 68.868 0.149 0.000 0.977 88 T HN 0.627 nan 8.240 nan 0.000 0.527 89 Y N 4.850 125.104 120.300 -0.077 0.000 2.496 89 Y HA 0.285 4.835 4.550 0.000 0.000 0.334 89 Y C -2.177 173.484 175.900 -0.398 0.000 1.080 89 Y CA -3.017 54.907 58.100 -0.293 0.000 1.355 89 Y CB 0.845 38.920 38.460 -0.641 0.000 1.193 89 Y HN 0.026 nan 8.280 nan 0.000 0.523 90 P HA 0.041 nan 4.420 nan 0.000 0.237 90 P C 0.234 177.302 177.300 -0.386 0.000 1.788 90 P CA 0.352 63.147 63.100 -0.507 0.000 1.061 90 P CB -0.603 30.738 31.700 -0.597 0.000 1.967 91 F N 2.212 122.141 119.950 -0.035 0.000 2.091 91 F HA -0.297 4.230 4.527 0.001 0.000 0.299 91 F C 2.319 178.327 175.800 0.346 0.000 1.103 91 F CA 2.258 60.381 58.000 0.206 0.000 1.228 91 F CB -1.287 37.629 39.000 -0.140 0.000 0.984 91 F HN 0.250 nan 8.300 nan 0.000 0.477 92 N N 0.671 119.557 118.700 0.311 0.000 2.258 92 N HA -0.239 4.502 4.740 0.001 0.000 0.187 92 N C 1.595 177.130 175.510 0.042 0.000 1.012 92 N CA 1.219 54.383 53.050 0.190 0.000 0.870 92 N CB -0.651 37.881 38.487 0.074 0.000 0.977 92 N HN 0.283 nan 8.380 nan 0.000 0.434 93 L N -0.558 120.558 121.223 -0.179 0.000 2.131 93 L HA 0.047 4.387 4.340 0.001 0.000 0.210 93 L C 0.919 177.511 176.870 -0.463 0.000 1.092 93 L CA 1.460 56.016 54.840 -0.474 0.000 0.759 93 L CB -0.440 41.078 42.059 -0.903 0.000 0.903 93 L HN 0.222 nan 8.230 nan 0.000 0.435 94 F N -0.514 119.518 119.950 0.137 0.000 2.765 94 F HA 0.420 4.947 4.527 0.000 0.000 0.302 94 F C 1.872 177.704 175.800 0.054 0.000 1.111 94 F CA 0.198 58.260 58.000 0.103 0.000 1.359 94 F CB -1.024 38.062 39.000 0.143 0.000 1.097 94 F HN 0.184 nan 8.300 nan 0.000 0.577 95 G N 1.273 110.206 108.800 0.221 0.000 2.652 95 G HA2 -0.433 3.527 3.960 0.001 0.000 0.318 95 G HA3 -0.433 3.527 3.960 0.001 0.000 0.318 95 G C 0.679 175.613 174.900 0.056 0.000 1.295 95 G CA 0.471 45.650 45.100 0.131 0.000 0.999 95 G HN 0.459 nan 8.290 nan 0.000 0.548 96 N N 0.899 119.589 118.700 -0.017 0.000 2.710 96 N HA -0.214 4.526 4.740 0.001 0.000 0.249 96 N C 1.453 176.897 175.510 -0.111 0.000 1.059 96 N CA 2.204 55.196 53.050 -0.097 0.000 0.720 96 N CB -1.254 37.118 38.487 -0.192 0.000 0.983 96 N HN 2.414 nan 8.380 nan 0.000 0.544 97 G N -1.913 106.889 108.800 0.003 0.000 2.213 97 G HA2 -0.263 3.697 3.960 0.001 0.000 0.226 97 G HA3 -0.263 3.697 3.960 0.001 0.000 0.226 97 G C 0.354 175.413 174.900 0.264 0.000 0.992 97 G CA 0.293 45.438 45.100 0.075 0.000 0.632 97 G HN 0.359 nan 8.290 nan 0.000 0.511 98 W N 1.766 123.123 121.300 0.096 0.000 3.003 98 W HA 0.341 5.001 4.660 0.001 0.000 0.257 98 W C 2.019 178.580 176.519 0.071 0.000 1.308 98 W CA 0.796 58.248 57.345 0.178 0.000 1.529 98 W CB -0.287 29.382 29.460 0.349 0.000 1.115 98 W HN 0.642 nan 8.180 nan 0.000 0.659 99 E N 1.060 121.390 120.200 0.217 0.000 2.147 99 E HA -0.289 4.061 4.350 0.001 0.000 0.199 99 E C 1.742 178.335 176.600 -0.012 0.000 1.005 99 E CA 2.228 58.679 56.400 0.086 0.000 0.810 99 E CB -0.567 29.156 29.700 0.038 0.000 0.736 99 E HN 0.272 nan 8.360 nan 0.000 0.460 100 K N 0.642 120.963 120.400 -0.132 0.000 2.074 100 K HA -0.142 4.178 4.320 0.001 0.000 0.209 100 K C 1.164 177.633 176.600 -0.217 0.000 1.048 100 K CA 1.521 57.672 56.287 -0.226 0.000 0.926 100 K CB -0.465 31.833 32.500 -0.337 0.000 0.713 100 K HN 0.282 nan 8.250 nan 0.000 0.444 101 H N 1.155 120.253 119.070 0.045 0.000 3.383 101 H HA 0.091 4.648 4.556 0.001 0.000 0.283 101 H C 0.103 175.450 175.328 0.031 0.000 1.218 101 H CA 0.095 56.154 56.048 0.017 0.000 1.223 101 H CB -1.219 28.529 29.762 -0.024 0.000 1.352 101 H HN 0.320 nan 8.280 nan 0.000 0.654 102 M N 3.004 122.643 119.600 0.064 0.000 2.228 102 M HA 0.210 4.690 4.480 0.001 0.000 0.351 102 M C -2.219 174.098 176.300 0.029 0.000 1.233 102 M CA -1.397 53.922 55.300 0.032 0.000 1.129 102 M CB 0.918 33.516 32.600 -0.004 0.000 1.604 102 M HN -0.045 nan 8.290 nan 0.000 0.457 103 P HA 0.164 nan 4.420 nan 0.000 0.275 103 P C -1.606 175.696 177.300 0.003 0.000 1.228 103 P CA -0.013 63.094 63.100 0.012 0.000 0.786 103 P CB 0.505 32.204 31.700 -0.003 0.000 0.927 104 K N 1.897 122.302 120.400 0.007 0.000 2.201 104 K HA 0.233 4.554 4.320 0.001 0.000 0.278 104 K C 1.640 178.241 176.600 0.003 0.000 1.027 104 K CA -0.591 55.698 56.287 0.003 0.000 0.909 104 K CB 0.769 33.273 32.500 0.006 0.000 1.062 104 K HN 0.355 nan 8.250 nan 0.000 0.465 105 L N 1.845 123.068 121.223 0.001 0.000 2.085 105 L HA -0.321 4.019 4.340 0.001 0.000 0.218 105 L C 1.801 178.675 176.870 0.008 0.000 1.080 105 L CA 1.504 56.346 54.840 0.004 0.000 0.776 105 L CB -0.597 41.465 42.059 0.004 0.000 0.891 105 L HN 0.777 nan 8.230 nan 0.000 0.437 106 D N -0.964 119.440 120.400 0.007 0.000 2.363 106 D HA -0.145 4.496 4.640 0.001 0.000 0.226 106 D C 1.705 178.010 176.300 0.009 0.000 1.020 106 D CA 0.639 54.644 54.000 0.008 0.000 0.892 106 D CB 0.008 40.812 40.800 0.006 0.000 0.900 106 D HN 0.500 nan 8.370 nan 0.000 0.531 107 Q N -0.350 119.455 119.800 0.010 0.000 2.396 107 Q HA 0.263 4.603 4.340 0.001 0.000 0.220 107 Q C 0.576 176.584 176.000 0.013 0.000 0.900 107 Q CA -0.067 55.743 55.803 0.012 0.000 0.925 107 Q CB 1.001 29.747 28.738 0.013 0.000 1.065 107 Q HN 0.265 nan 8.270 nan 0.000 0.535 108 L N 4.177 125.407 121.223 0.012 0.000 2.319 108 L HA 0.227 4.568 4.340 0.001 0.000 0.280 108 L C -2.089 174.790 176.870 0.016 0.000 1.099 108 L CA -1.739 53.109 54.840 0.015 0.000 0.828 108 L CB 0.451 42.518 42.059 0.013 0.000 1.150 108 L HN -0.067 nan 8.230 nan 0.000 0.442 109 P HA 0.267 nan 4.420 nan 0.000 0.286 109 P C -0.689 176.619 177.300 0.013 0.000 1.321 109 P CA -0.046 63.062 63.100 0.013 0.000 0.790 109 P CB 0.703 32.410 31.700 0.011 0.000 0.897 110 I N 3.063 123.641 120.570 0.014 0.000 2.354 110 I HA 0.265 4.435 4.170 0.001 0.000 0.292 110 I C 1.629 177.752 176.117 0.009 0.000 0.989 110 I CA -0.650 60.659 61.300 0.016 0.000 1.188 110 I CB 1.698 39.712 38.000 0.023 0.000 1.342 110 I HN 0.227 nan 8.210 nan 0.000 0.457 111 K N 4.783 125.186 120.400 0.004 0.000 2.459 111 K HA 0.450 4.770 4.320 0.001 0.000 0.193 111 K C 0.888 177.487 176.600 -0.001 0.000 1.030 111 K CA 0.706 56.992 56.287 -0.001 0.000 1.026 111 K CB -0.398 32.097 32.500 -0.008 0.000 0.809 111 K HN 1.126 nan 8.250 nan 0.000 0.504 112 G N -0.124 108.677 108.800 0.003 0.000 2.409 112 G HA2 -0.081 3.879 3.960 0.001 0.000 0.421 112 G HA3 -0.081 3.879 3.960 0.001 0.000 0.421 112 G C -1.623 173.276 174.900 -0.002 0.000 1.259 112 G CA -0.290 44.812 45.100 0.003 0.000 1.011 112 G HN 0.301 nan 8.290 nan 0.000 0.497 113 D N 0.265 120.662 120.400 -0.004 0.000 2.344 113 D HA 0.488 5.128 4.640 0.001 0.000 0.244 113 D C 0.210 176.491 176.300 -0.032 0.000 1.134 113 D CA 0.503 54.494 54.000 -0.014 0.000 0.930 113 D CB 0.996 41.791 40.800 -0.007 0.000 1.175 113 D HN 0.377 nan 8.370 nan 0.000 0.437 114 T N 1.333 115.855 114.554 -0.054 0.000 2.749 114 T HA 0.505 4.855 4.350 0.001 0.000 0.287 114 T C 0.272 174.935 174.700 -0.061 0.000 0.970 114 T CA -0.419 61.643 62.100 -0.063 0.000 0.980 114 T CB 0.494 69.309 68.868 -0.089 0.000 0.924 114 T HN 0.165 nan 8.240 nan 0.000 0.456 115 I N 3.891 124.427 120.570 -0.056 0.000 2.436 115 I HA 0.481 4.651 4.170 0.001 0.000 0.289 115 I C -0.548 175.525 176.117 -0.073 0.000 1.010 115 I CA -0.716 60.548 61.300 -0.060 0.000 1.098 115 I CB 1.717 39.687 38.000 -0.049 0.000 1.266 115 I HN 0.481 nan 8.210 nan 0.000 0.434 116 I N 5.331 125.848 120.570 -0.088 0.000 2.389 116 I HA 0.412 4.582 4.170 0.001 0.000 0.288 116 I C 0.970 176.999 176.117 -0.147 0.000 0.999 116 I CA -0.451 60.784 61.300 -0.108 0.000 1.129 116 I CB 1.599 39.538 38.000 -0.102 0.000 1.288 116 I HN 0.664 nan 8.210 nan 0.000 0.444 117 G N 6.070 114.763 108.800 -0.177 0.000 2.418 117 G HA2 0.100 4.060 3.960 0.001 0.000 0.276 117 G HA3 0.100 4.060 3.960 0.001 0.000 0.276 117 G C -0.056 174.619 174.900 -0.376 0.000 1.442 117 G CA -0.465 44.477 45.100 -0.263 0.000 1.066 117 G HN 0.679 nan 8.290 nan 0.000 0.553 118 N N -0.261 118.054 118.700 -0.642 0.000 2.430 118 N HA 0.274 5.014 4.740 0.001 0.000 0.298 118 N C -0.680 174.366 175.510 -0.775 0.000 1.130 118 N CA -0.360 52.178 53.050 -0.855 0.000 0.894 118 N CB 1.798 39.276 38.487 -1.683 0.000 1.209 118 N HN 0.521 nan 8.380 nan 0.000 0.503 119 D N -0.177 119.992 120.400 -0.385 0.000 2.772 119 D HA -0.157 4.483 4.640 0.001 0.000 0.233 119 D C -1.297 174.958 176.300 -0.074 0.000 1.143 119 D CA 0.550 54.506 54.000 -0.073 0.000 0.700 119 D CB -0.787 40.023 40.800 0.017 0.000 1.076 119 D HN 0.182 nan 8.370 nan 0.000 0.430 120 V N 0.928 120.787 119.914 -0.091 0.000 2.472 120 V HA 0.489 4.610 4.120 0.001 0.000 0.290 120 V C 0.072 176.231 176.094 0.108 0.000 1.037 120 V CA -0.640 61.632 62.300 -0.047 0.000 0.908 120 V CB 1.520 33.270 31.823 -0.122 0.000 0.985 120 V HN 0.329 nan 8.190 nan 0.000 0.454 121 W N 7.341 128.598 121.300 -0.072 0.000 2.318 121 W HA 0.684 5.345 4.660 0.002 0.000 0.315 121 W C -1.065 175.418 176.519 -0.059 0.000 1.033 121 W CA -1.735 55.582 57.345 -0.047 0.000 1.275 121 W CB 0.807 30.265 29.460 -0.003 0.000 1.250 121 W HN 0.379 nan 8.180 nan 0.000 0.421 122 I N 6.244 126.852 120.570 0.064 0.000 2.336 122 I HA 0.438 4.609 4.170 0.001 0.000 0.292 122 I C 1.293 177.311 176.117 -0.164 0.000 0.991 122 I CA -0.547 60.675 61.300 -0.131 0.000 1.227 122 I CB 1.186 39.150 38.000 -0.060 0.000 1.366 122 I HN 0.580 nan 8.210 nan 0.000 0.466 123 G N 4.999 113.609 108.800 -0.317 0.000 2.636 123 G HA2 0.146 4.106 3.960 0.001 0.000 0.246 123 G HA3 0.146 4.106 3.960 0.001 0.000 0.246 123 G C -0.208 174.667 174.900 -0.043 0.000 1.216 123 G CA -0.649 44.320 45.100 -0.219 0.000 0.854 123 G HN 0.738 nan 8.290 nan 0.000 0.572 124 K N 0.221 120.631 120.400 0.017 0.000 2.436 124 K HA 0.094 4.415 4.320 0.001 0.000 0.275 124 K C -0.443 176.177 176.600 0.034 0.000 0.999 124 K CA 0.278 56.599 56.287 0.055 0.000 0.980 124 K CB 0.550 33.087 32.500 0.062 0.000 0.919 124 K HN 0.406 nan 8.250 nan 0.000 0.484 125 D N -0.244 120.192 120.400 0.061 0.000 2.983 125 D HA -0.143 4.497 4.640 0.001 0.000 0.225 125 D C -0.372 175.936 176.300 0.014 0.000 1.174 125 D CA 0.745 54.770 54.000 0.041 0.000 0.831 125 D CB -1.349 39.468 40.800 0.028 0.000 1.104 125 D HN 0.343 nan 8.370 nan 0.000 0.421 126 V N 0.403 120.321 119.914 0.006 0.000 2.775 126 V HA 0.265 4.386 4.120 0.001 0.000 0.299 126 V C 0.904 176.992 176.094 -0.010 0.000 1.062 126 V CA -0.363 61.925 62.300 -0.020 0.000 1.063 126 V CB 2.015 33.811 31.823 -0.044 0.000 0.994 126 V HN -0.052 nan 8.190 nan 0.000 0.483 127 V N 5.911 125.813 119.914 -0.021 0.000 2.448 127 V HA 0.482 4.603 4.120 0.001 0.000 0.295 127 V C -0.209 175.868 176.094 -0.028 0.000 1.025 127 V CA -0.411 61.877 62.300 -0.020 0.000 0.859 127 V CB 1.688 33.502 31.823 -0.016 0.000 0.988 127 V HN 0.617 nan 8.190 nan 0.000 0.431 128 I N 5.665 126.216 120.570 -0.031 0.000 2.355 128 I HA 0.391 4.562 4.170 0.001 0.000 0.288 128 I C -0.034 176.061 176.117 -0.037 0.000 0.999 128 I CA -0.469 60.808 61.300 -0.037 0.000 1.163 128 I CB 1.532 39.508 38.000 -0.040 0.000 1.316 128 I HN 0.399 nan 8.210 nan 0.000 0.454 129 M N 6.957 126.537 119.600 -0.034 0.000 2.202 129 M HA 0.357 4.838 4.480 0.001 0.000 0.316 129 M C -2.286 173.993 176.300 -0.035 0.000 1.138 129 M CA -2.645 52.637 55.300 -0.030 0.000 1.151 129 M CB -0.686 31.898 32.600 -0.027 0.000 1.422 129 M HN 0.133 nan 8.290 nan 0.000 0.471 130 P HA 0.176 nan 4.420 nan 0.000 0.269 130 P C 0.533 177.815 177.300 -0.030 0.000 1.209 130 P CA 0.510 63.590 63.100 -0.034 0.000 0.776 130 P CB 0.269 31.955 31.700 -0.023 0.000 0.876 131 G N 0.750 109.531 108.800 -0.032 0.000 2.249 131 G HA2 -0.176 3.784 3.960 0.001 0.000 0.273 131 G HA3 -0.176 3.784 3.960 0.001 0.000 0.273 131 G C -0.023 174.860 174.900 -0.028 0.000 1.036 131 G CA -0.036 45.048 45.100 -0.026 0.000 0.824 131 G HN 0.479 nan 8.290 nan 0.000 0.504 132 V N -0.707 119.186 119.914 -0.036 0.000 2.713 132 V HA 0.701 4.821 4.120 0.001 0.000 0.307 132 V C 0.342 176.412 176.094 -0.040 0.000 1.052 132 V CA -0.665 61.613 62.300 -0.036 0.000 0.967 132 V CB 1.970 33.770 31.823 -0.039 0.000 1.019 132 V HN 0.319 nan 8.190 nan 0.000 0.459 133 K N 3.947 124.324 120.400 -0.038 0.000 2.545 133 K HA 0.609 4.930 4.320 0.001 0.000 0.252 133 K C -1.402 175.169 176.600 -0.048 0.000 0.948 133 K CA -0.402 55.860 56.287 -0.043 0.000 0.827 133 K CB 2.091 34.572 32.500 -0.032 0.000 1.128 133 K HN 0.509 nan 8.250 nan 0.000 0.429 134 I N 2.459 122.990 120.570 -0.064 0.000 2.312 134 I HA 0.220 4.391 4.170 0.001 0.000 0.290 134 I C 0.975 177.037 176.117 -0.091 0.000 1.008 134 I CA -0.656 60.600 61.300 -0.075 0.000 1.226 134 I CB 1.321 39.269 38.000 -0.087 0.000 1.371 134 I HN 0.671 nan 8.210 nan 0.000 0.468 135 G N 4.883 113.637 108.800 -0.076 0.000 2.699 135 G HA2 0.065 4.025 3.960 0.001 0.000 0.246 135 G HA3 0.065 4.025 3.960 0.001 0.000 0.246 135 G C -0.134 174.667 174.900 -0.164 0.000 1.219 135 G CA -0.486 44.566 45.100 -0.081 0.000 0.866 135 G HN 0.594 nan 8.290 nan 0.000 0.572 136 D N -0.554 119.734 120.400 -0.188 0.000 2.400 136 D HA 0.322 4.962 4.640 0.001 0.000 0.238 136 D C 1.482 177.406 176.300 -0.626 0.000 1.157 136 D CA 1.305 55.077 54.000 -0.380 0.000 0.889 136 D CB 0.879 41.484 40.800 -0.325 0.000 1.199 136 D HN 0.825 nan 8.370 nan 0.000 0.436 137 G N 0.293 108.624 108.800 -0.781 0.000 2.257 137 G HA2 -0.275 3.685 3.960 0.001 0.000 0.267 137 G HA3 -0.275 3.685 3.960 0.001 0.000 0.267 137 G C 0.601 175.197 174.900 -0.507 0.000 0.984 137 G CA 0.639 45.084 45.100 -1.092 0.000 0.626 137 G HN 0.895 nan 8.290 nan 0.000 0.540 138 A N -0.353 122.272 122.820 -0.326 0.000 2.406 138 A HA 0.654 4.974 4.320 0.001 0.000 0.243 138 A C 0.271 177.805 177.584 -0.084 0.000 1.082 138 A CA 0.591 52.536 52.037 -0.153 0.000 0.786 138 A CB 0.323 19.248 19.000 -0.125 0.000 1.029 138 A HN 0.913 nan 8.150 nan 0.000 0.495 139 I N 1.184 121.705 120.570 -0.082 0.000 2.447 139 I HA 0.299 4.469 4.170 0.001 0.000 0.287 139 I C -0.971 175.008 176.117 -0.230 0.000 1.023 139 I CA -0.594 60.633 61.300 -0.123 0.000 1.083 139 I CB 2.173 40.123 38.000 -0.082 0.000 1.245 139 I HN 0.302 nan 8.210 nan 0.000 0.434 140 V N 5.882 125.612 119.914 -0.307 0.000 2.347 140 V HA 0.515 4.635 4.120 0.001 0.000 0.280 140 V C 0.685 176.557 176.094 -0.369 0.000 1.021 140 V CA -0.763 61.376 62.300 -0.269 0.000 0.847 140 V CB 1.225 32.935 31.823 -0.189 0.000 0.990 140 V HN 0.823 nan 8.190 nan 0.000 0.444 141 A N 4.282 126.926 122.820 -0.293 0.000 2.520 141 A HA 0.603 4.923 4.320 0.001 0.000 0.235 141 A C 0.978 178.435 177.584 -0.211 0.000 1.065 141 A CA 0.379 52.249 52.037 -0.278 0.000 0.764 141 A CB 0.140 19.030 19.000 -0.184 0.000 1.002 141 A HN 1.521 nan 8.150 nan 0.000 0.502 142 A N 2.642 125.347 122.820 -0.191 0.000 2.561 142 A HA 0.334 4.654 4.320 0.001 0.000 0.234 142 A C 0.955 178.493 177.584 -0.076 0.000 1.055 142 A CA 0.514 52.483 52.037 -0.112 0.000 0.756 142 A CB -0.399 18.560 19.000 -0.068 0.000 0.986 142 A HN 1.304 nan 8.150 nan 0.000 0.505 143 N N 0.072 118.740 118.700 -0.053 0.000 2.747 143 N HA -0.147 4.593 4.740 0.001 0.000 0.249 143 N C -0.235 175.249 175.510 -0.044 0.000 1.107 143 N CA 1.217 54.245 53.050 -0.037 0.000 0.707 143 N CB -1.554 36.917 38.487 -0.027 0.000 1.054 143 N HN 0.692 nan 8.380 nan 0.000 0.555 144 S N -0.183 115.481 115.700 -0.059 0.000 2.672 144 S HA 0.640 5.111 4.470 0.001 0.000 0.276 144 S C 0.569 175.142 174.600 -0.046 0.000 1.207 144 S CA -0.670 57.496 58.200 -0.057 0.000 1.002 144 S CB 2.882 66.037 63.200 -0.076 0.000 0.998 144 S HN 0.069 nan 8.310 nan 0.000 0.542 145 V N 2.157 122.047 119.914 -0.041 0.000 2.407 145 V HA 0.313 4.433 4.120 0.001 0.000 0.291 145 V C -0.629 175.442 176.094 -0.037 0.000 1.018 145 V CA -0.721 61.558 62.300 -0.034 0.000 0.842 145 V CB 1.521 33.328 31.823 -0.027 0.000 0.996 145 V HN 0.703 nan 8.190 nan 0.000 0.426 146 V N 6.272 126.162 119.914 -0.040 0.000 2.368 146 V HA 0.186 4.306 4.120 0.001 0.000 0.266 146 V C 0.883 176.956 176.094 -0.035 0.000 1.045 146 V CA 0.082 62.357 62.300 -0.041 0.000 0.899 146 V CB 1.225 33.019 31.823 -0.048 0.000 1.006 146 V HN 0.816 nan 8.190 nan 0.000 0.470 147 V N 1.879 121.774 119.914 -0.032 0.000 3.605 147 V HA 0.388 4.508 4.120 0.001 0.000 0.284 147 V C 0.497 176.575 176.094 -0.026 0.000 1.386 147 V CA 0.280 62.563 62.300 -0.028 0.000 1.053 147 V CB -0.480 31.328 31.823 -0.025 0.000 0.857 147 V HN 0.840 nan 8.190 nan 0.000 0.436 148 K N -0.604 119.779 120.400 -0.027 0.000 2.480 148 K HA 0.548 4.868 4.320 0.001 0.000 0.258 148 K C -1.573 175.011 176.600 -0.027 0.000 0.990 148 K CA -0.865 55.407 56.287 -0.024 0.000 0.857 148 K CB 1.450 33.938 32.500 -0.020 0.000 1.384 148 K HN -0.042 nan 8.250 nan 0.000 0.446 149 D N 0.973 121.359 120.400 -0.023 0.000 2.419 149 D HA 0.143 4.784 4.640 0.001 0.000 0.236 149 D C -0.177 176.107 176.300 -0.026 0.000 1.165 149 D CA 0.344 54.329 54.000 -0.025 0.000 0.882 149 D CB 0.452 41.242 40.800 -0.017 0.000 1.201 149 D HN 0.360 nan 8.370 nan 0.000 0.443 150 I N 1.174 121.726 120.570 -0.031 0.000 2.439 150 I HA 0.344 4.514 4.170 0.001 0.000 0.285 150 I C 0.245 176.348 176.117 -0.023 0.000 1.021 150 I CA -1.038 60.243 61.300 -0.032 0.000 1.091 150 I CB 1.512 39.483 38.000 -0.049 0.000 1.242 150 I HN 0.299 nan 8.210 nan 0.000 0.439 151 A N 8.581 131.399 122.820 -0.004 0.000 2.520 151 A HA 0.371 4.691 4.320 0.001 0.000 0.235 151 A C -2.299 175.303 177.584 0.030 0.000 1.065 151 A CA -0.657 51.392 52.037 0.020 0.000 0.764 151 A CB -0.629 18.392 19.000 0.035 0.000 1.002 151 A HN 0.428 nan 8.150 nan 0.000 0.502 152 P HA 0.082 nan 4.420 nan 0.000 0.267 152 P C -0.389 177.032 177.300 0.201 0.000 1.200 152 P CA 0.573 63.735 63.100 0.104 0.000 0.772 152 P CB -0.128 31.714 31.700 0.236 0.000 0.855 153 Y N -2.575 117.769 120.300 0.074 0.000 3.978 153 Y HA -0.245 4.305 4.550 -0.000 0.000 0.219 153 Y C 0.852 176.755 175.900 0.005 0.000 1.153 153 Y CA 0.460 58.611 58.100 0.084 0.000 1.718 153 Y CB -1.690 36.883 38.460 0.188 0.000 1.541 153 Y HN 0.302 nan 8.280 nan 0.000 0.640 154 M N -0.036 119.590 119.600 0.043 0.000 2.471 154 M HA 0.519 5.000 4.480 0.001 0.000 0.309 154 M C -0.182 176.093 176.300 -0.041 0.000 1.186 154 M CA -0.995 54.308 55.300 0.005 0.000 1.008 154 M CB 1.351 33.951 32.600 -0.000 0.000 1.551 154 M HN 0.161 nan 8.290 nan 0.000 0.477 155 L N 1.614 122.806 121.223 -0.051 0.000 2.316 155 L HA 0.768 5.108 4.340 0.001 0.000 0.280 155 L C -0.980 175.846 176.870 -0.073 0.000 1.006 155 L CA -0.060 54.736 54.840 -0.074 0.000 0.836 155 L CB 0.895 42.911 42.059 -0.072 0.000 1.221 155 L HN 0.787 nan 8.230 nan 0.000 0.418 156 A N 3.037 125.803 122.820 -0.091 0.000 2.430 156 A HA 1.041 5.361 4.320 0.001 0.000 0.300 156 A C -0.311 177.214 177.584 -0.097 0.000 1.124 156 A CA -0.042 51.947 52.037 -0.080 0.000 0.766 156 A CB 1.692 20.651 19.000 -0.068 0.000 1.328 156 A HN 1.059 nan 8.150 nan 0.000 0.424 157 G N -1.621 107.132 108.800 -0.078 0.000 2.523 157 G HA2 0.825 4.785 3.960 0.001 0.000 0.291 157 G HA3 0.825 4.785 3.960 0.001 0.000 0.291 157 G C -0.173 174.692 174.900 -0.059 0.000 1.450 157 G CA 0.387 45.440 45.100 -0.080 0.000 0.790 157 G HN 2.593 nan 8.290 nan 0.000 0.496 158 G N -0.372 108.395 108.800 -0.055 0.000 2.462 158 G HA2 0.392 4.353 3.960 0.001 0.000 0.685 158 G HA3 0.392 4.353 3.960 0.001 0.000 0.685 158 G C -1.170 173.707 174.900 -0.038 0.000 1.295 158 G CA 0.040 45.114 45.100 -0.042 0.000 0.941 158 G HN 1.857 nan 8.290 nan 0.000 0.554 159 N N 1.144 119.825 118.700 -0.031 0.000 2.607 159 N HA 0.530 5.270 4.740 0.001 0.000 0.271 159 N C -1.969 173.527 175.510 -0.023 0.000 1.142 159 N CA -1.065 51.969 53.050 -0.027 0.000 0.810 159 N CB 1.243 39.715 38.487 -0.024 0.000 1.306 159 N HN 0.693 nan 8.380 nan 0.000 0.536 160 P HA 0.321 nan 4.420 nan 0.000 0.271 160 P C -0.447 176.835 177.300 -0.030 0.000 1.218 160 P CA -0.511 62.573 63.100 -0.026 0.000 0.780 160 P CB 0.778 32.464 31.700 -0.023 0.000 0.901 161 A N 3.159 125.958 122.820 -0.036 0.000 2.520 161 A HA 0.192 4.513 4.320 0.001 0.000 0.245 161 A C 0.267 177.828 177.584 -0.038 0.000 1.072 161 A CA 0.065 52.077 52.037 -0.043 0.000 0.761 161 A CB -0.527 18.442 19.000 -0.051 0.000 1.004 161 A HN 0.624 nan 8.150 nan 0.000 0.499 162 N N 1.168 119.844 118.700 -0.039 0.000 2.229 162 N HA 0.270 5.011 4.740 0.001 0.000 0.298 162 N C -1.105 174.384 175.510 -0.035 0.000 1.114 162 N CA -0.517 52.514 53.050 -0.032 0.000 0.776 162 N CB 1.731 40.202 38.487 -0.026 0.000 1.501 162 N HN 0.726 nan 8.380 nan 0.000 0.474 163 E N 1.392 121.574 120.200 -0.029 0.000 2.366 163 E HA 0.122 4.472 4.350 0.001 0.000 0.266 163 E C 0.838 177.422 176.600 -0.026 0.000 1.015 163 E CA 0.232 56.615 56.400 -0.028 0.000 0.906 163 E CB 1.015 30.704 29.700 -0.017 0.000 0.979 163 E HN 0.501 nan 8.360 nan 0.000 0.443 164 I N 2.872 123.423 120.570 -0.032 0.000 3.081 164 I HA 0.052 4.222 4.170 0.001 0.000 0.274 164 I C 0.737 176.841 176.117 -0.022 0.000 1.178 164 I CA 0.330 61.613 61.300 -0.028 0.000 1.460 164 I CB 0.188 38.166 38.000 -0.036 0.000 1.137 164 I HN 0.415 nan 8.210 nan 0.000 0.443 165 K N 1.150 121.536 120.400 -0.023 0.000 2.740 165 K HA 0.143 4.464 4.320 0.001 0.000 0.279 165 K C -1.553 175.034 176.600 -0.022 0.000 1.038 165 K CA -0.597 55.680 56.287 -0.017 0.000 0.887 165 K CB 1.140 33.629 32.500 -0.019 0.000 1.411 165 K HN -0.101 nan 8.250 nan 0.000 0.381 166 Q N 2.435 122.230 119.800 -0.008 0.000 2.364 166 Q HA 0.117 4.457 4.340 0.001 0.000 0.267 166 Q C 0.949 176.909 176.000 -0.066 0.000 0.999 166 Q CA 0.217 56.019 55.803 -0.002 0.000 0.886 166 Q CB 0.930 29.689 28.738 0.034 0.000 1.243 166 Q HN 0.487 nan 8.270 nan 0.000 0.415 167 R N 1.910 122.330 120.500 -0.134 0.000 2.066 167 R HA -0.023 4.317 4.340 0.001 0.000 0.232 167 R C -0.038 175.866 176.300 -0.660 0.000 1.131 167 R CA 1.113 56.939 56.100 -0.456 0.000 0.955 167 R CB 0.213 30.151 30.300 -0.603 0.000 0.851 167 R HN 0.424 nan 8.270 nan 0.000 0.432 168 F N 0.168 120.178 119.950 0.101 0.000 2.640 168 F HA 0.173 4.701 4.527 0.001 0.000 0.324 168 F C -0.219 175.599 175.800 0.030 0.000 1.077 168 F CA -1.680 56.351 58.000 0.050 0.000 0.965 168 F CB 0.707 39.718 39.000 0.018 0.000 1.351 168 F HN -0.029 nan 8.300 nan 0.000 0.487 169 D N 0.970 121.510 120.400 0.234 0.000 2.488 169 D HA -0.077 4.564 4.640 0.001 0.000 0.238 169 D C 0.784 177.146 176.300 0.103 0.000 1.138 169 D CA -0.100 53.974 54.000 0.123 0.000 0.873 169 D CB 1.112 41.964 40.800 0.086 0.000 1.183 169 D HN 0.494 nan 8.370 nan 0.000 0.458 170 Q N 0.990 120.835 119.800 0.075 0.000 2.404 170 Q HA -0.237 4.103 4.340 0.001 0.000 0.214 170 Q C 1.010 177.032 176.000 0.037 0.000 0.992 170 Q CA 1.494 57.332 55.803 0.059 0.000 0.899 170 Q CB -0.296 28.470 28.738 0.046 0.000 0.921 170 Q HN 0.580 nan 8.270 nan 0.000 0.453 171 D N -1.987 118.430 120.400 0.028 0.000 2.144 171 D HA -0.036 4.604 4.640 0.001 0.000 0.207 171 D C 1.280 177.564 176.300 -0.027 0.000 0.970 171 D CA 1.588 55.590 54.000 0.003 0.000 0.853 171 D CB 0.014 40.816 40.800 0.003 0.000 1.007 171 D HN 0.252 nan 8.370 nan 0.000 0.469 172 T N 1.132 115.662 114.554 -0.039 0.000 2.803 172 T HA -0.105 4.245 4.350 0.001 0.000 0.269 172 T C 2.144 176.737 174.700 -0.178 0.000 1.052 172 T CA 0.786 62.810 62.100 -0.126 0.000 1.136 172 T CB -0.112 68.646 68.868 -0.183 0.000 0.864 172 T HN 0.207 nan 8.240 nan 0.000 0.467 173 I N 1.418 121.922 120.570 -0.109 0.000 2.202 173 I HA -0.174 3.996 4.170 0.001 0.000 0.242 173 I C 2.324 178.366 176.117 -0.126 0.000 1.091 173 I CA 1.335 62.518 61.300 -0.195 0.000 1.368 173 I CB -0.585 37.404 38.000 -0.019 0.000 1.058 173 I HN 0.303 nan 8.210 nan 0.000 0.410 174 N N 0.466 119.141 118.700 -0.041 0.000 2.069 174 N HA -0.236 4.505 4.740 0.001 0.000 0.191 174 N C 1.890 177.385 175.510 -0.024 0.000 1.031 174 N CA 1.197 54.242 53.050 -0.009 0.000 0.852 174 N CB -0.120 38.369 38.487 0.004 0.000 1.018 174 N HN 0.455 nan 8.380 nan 0.000 0.423 175 Q N 0.739 120.509 119.800 -0.051 0.000 2.084 175 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 175 Q C 2.258 178.219 176.000 -0.064 0.000 0.978 175 Q CA 0.969 56.742 55.803 -0.050 0.000 0.844 175 Q CB -0.251 28.450 28.738 -0.062 0.000 0.898 175 Q HN 0.469 nan 8.270 nan 0.000 0.426 176 L N 0.496 121.651 121.223 -0.114 0.000 2.083 176 L HA -0.181 4.160 4.340 0.001 0.000 0.209 176 L C 2.234 179.073 176.870 -0.052 0.000 1.083 176 L CA 0.832 55.606 54.840 -0.109 0.000 0.752 176 L CB -0.260 41.662 42.059 -0.227 0.000 0.899 176 L HN 0.236 nan 8.230 nan 0.000 0.433 177 L N -0.869 120.366 121.223 0.021 0.000 2.465 177 L HA -0.140 4.200 4.340 0.001 0.000 0.224 177 L C 1.855 178.751 176.870 0.042 0.000 1.145 177 L CA 0.444 55.356 54.840 0.120 0.000 0.834 177 L CB -0.315 41.836 42.059 0.152 0.000 0.944 177 L HN 0.257 nan 8.230 nan 0.000 0.451 178 D N 0.095 120.491 120.400 -0.006 0.000 2.262 178 D HA 0.005 4.646 4.640 0.001 0.000 0.212 178 D C 2.224 178.508 176.300 -0.027 0.000 0.964 178 D CA 0.678 54.677 54.000 -0.002 0.000 0.875 178 D CB 0.379 41.184 40.800 0.008 0.000 0.996 178 D HN 0.193 nan 8.370 nan 0.000 0.497 179 I N 0.600 121.131 120.570 -0.064 0.000 2.202 179 I HA -0.166 4.004 4.170 0.001 0.000 0.242 179 I C 0.480 176.423 176.117 -0.291 0.000 1.091 179 I CA 0.636 61.912 61.300 -0.040 0.000 1.368 179 I CB -0.257 37.735 38.000 -0.013 0.000 1.058 179 I HN -0.094 nan 8.210 nan 0.000 0.410 180 K N 1.510 121.480 120.400 -0.716 0.000 3.689 180 K HA -0.200 4.120 4.320 0.001 0.000 0.276 180 K C 0.734 176.304 176.600 -1.717 0.000 0.932 180 K CA 0.423 55.823 56.287 -1.478 0.000 0.758 180 K CB -1.254 30.835 32.500 -0.686 0.000 1.500 180 K HN 0.682 nan 8.250 nan 0.000 0.448 181 W N 0.171 120.386 121.300 -1.807 0.000 2.342 181 W HA -0.242 4.418 4.660 0.000 0.000 0.297 181 W C 1.255 177.009 176.519 -1.276 0.000 1.213 181 W CA 1.438 57.476 57.345 -2.178 0.000 1.251 181 W CB -1.316 27.172 29.460 -1.619 0.000 1.136 181 W HN 0.597 nan 8.180 nan 0.000 0.526 182 W N 2.084 122.729 121.300 -1.092 0.000 2.389 182 W HA -0.127 4.533 4.660 0.000 0.000 0.267 182 W C 1.306 177.781 176.519 -0.073 0.000 1.219 182 W CA 1.246 58.257 57.345 -0.557 0.000 1.189 182 W CB -1.916 27.169 29.460 -0.625 0.000 1.129 182 W HN -0.208 nan 8.180 nan 0.000 0.581 183 N N -0.698 117.879 118.700 -0.204 0.000 2.422 183 N HA -0.037 4.703 4.740 0.001 0.000 0.181 183 N C 0.237 175.889 175.510 0.237 0.000 1.080 183 N CA 0.347 53.446 53.050 0.080 0.000 0.893 183 N CB -0.370 38.132 38.487 0.025 0.000 0.973 183 N HN 0.048 nan 8.380 nan 0.000 0.456 184 W N 1.904 123.266 121.300 0.103 0.000 2.129 184 W HA 0.316 4.977 4.660 0.001 0.000 0.349 184 W C -1.854 174.753 176.519 0.146 0.000 1.279 184 W CA -2.456 54.950 57.345 0.101 0.000 1.306 184 W CB -1.242 28.268 29.460 0.083 0.000 1.140 184 W HN -0.109 nan 8.180 nan 0.000 0.613 185 P HA 0.020 nan 4.420 nan 0.000 0.269 185 P C 1.317 178.786 177.300 0.283 0.000 1.215 185 P CA -0.093 63.162 63.100 0.258 0.000 0.780 185 P CB 0.919 32.715 31.700 0.161 0.000 0.898 186 I N 1.737 122.466 120.570 0.265 0.000 2.286 186 I HA -0.259 3.911 4.170 0.001 0.000 0.248 186 I C 0.766 176.981 176.117 0.163 0.000 1.115 186 I CA 2.013 63.459 61.300 0.242 0.000 1.392 186 I CB -0.407 37.753 38.000 0.267 0.000 1.065 186 I HN 0.418 nan 8.210 nan 0.000 0.418 187 D N 0.614 121.093 120.400 0.133 0.000 2.265 187 D HA -0.203 4.437 4.640 0.001 0.000 0.208 187 D C 1.981 178.326 176.300 0.075 0.000 0.977 187 D CA 1.072 55.124 54.000 0.087 0.000 0.871 187 D CB -0.156 40.684 40.800 0.067 0.000 0.925 187 D HN 0.403 nan 8.370 nan 0.000 0.485 188 I N -0.163 120.470 120.570 0.105 0.000 2.867 188 I HA -0.008 4.163 4.170 0.001 0.000 0.265 188 I C 2.054 178.268 176.117 0.163 0.000 1.162 188 I CA 0.286 61.636 61.300 0.082 0.000 1.471 188 I CB 0.085 38.109 38.000 0.039 0.000 1.123 188 I HN -0.012 nan 8.210 nan 0.000 0.440 189 I N 1.040 121.755 120.570 0.243 0.000 2.353 189 I HA -0.246 3.924 4.170 0.001 0.000 0.248 189 I C 2.083 178.239 176.117 0.064 0.000 1.119 189 I CA 0.992 62.425 61.300 0.223 0.000 1.417 189 I CB -0.405 37.710 38.000 0.190 0.000 1.078 189 I HN 0.263 nan 8.210 nan 0.000 0.421 190 N N 0.955 119.688 118.700 0.054 0.000 2.334 190 N HA -0.194 4.546 4.740 0.001 0.000 0.187 190 N C 1.351 176.859 175.510 -0.005 0.000 1.016 190 N CA 1.151 54.207 53.050 0.010 0.000 0.879 190 N CB -0.128 38.376 38.487 0.028 0.000 0.965 190 N HN 0.466 nan 8.380 nan 0.000 0.438 191 E N -0.182 120.024 120.200 0.009 0.000 2.489 191 E HA 0.095 4.445 4.350 0.001 0.000 0.193 191 E C 0.063 176.651 176.600 -0.020 0.000 1.057 191 E CA 0.156 56.551 56.400 -0.008 0.000 0.866 191 E CB 0.177 29.871 29.700 -0.010 0.000 0.916 191 E HN 0.429 nan 8.360 nan 0.000 0.500 192 N N 0.201 118.886 118.700 -0.026 0.000 2.232 192 N HA 0.152 4.892 4.740 0.001 0.000 0.240 192 N C 1.420 176.841 175.510 -0.149 0.000 1.307 192 N CA 0.011 53.027 53.050 -0.056 0.000 0.859 192 N CB 0.769 39.270 38.487 0.022 0.000 1.260 192 N HN 0.084 nan 8.380 nan 0.000 0.501 193 I N 1.119 121.594 120.570 -0.158 0.000 2.185 193 I HA -0.289 3.882 4.170 0.001 0.000 0.246 193 I C 1.885 177.876 176.117 -0.210 0.000 1.088 193 I CA 1.581 62.747 61.300 -0.224 0.000 1.347 193 I CB -0.093 37.812 38.000 -0.160 0.000 1.041 193 I HN 0.065 nan 8.210 nan 0.000 0.415 194 D N 0.780 121.095 120.400 -0.143 0.000 2.224 194 D HA -0.107 4.534 4.640 0.001 0.000 0.205 194 D C 2.024 178.246 176.300 -0.130 0.000 0.965 194 D CA 0.885 54.813 54.000 -0.121 0.000 0.852 194 D CB 0.139 40.889 40.800 -0.082 0.000 0.947 194 D HN 0.396 nan 8.370 nan 0.000 0.494 195 K N 0.085 120.400 120.400 -0.140 0.000 2.366 195 K HA 0.035 4.356 4.320 0.001 0.000 0.198 195 K C 2.020 178.498 176.600 -0.203 0.000 1.044 195 K CA 0.263 56.469 56.287 -0.135 0.000 0.973 195 K CB 0.579 33.020 32.500 -0.099 0.000 0.767 195 K HN 0.206 nan 8.250 nan 0.000 0.475 196 I N 0.715 121.099 120.570 -0.310 0.000 2.585 196 I HA -0.150 4.021 4.170 0.001 0.000 0.254 196 I C 1.892 177.816 176.117 -0.322 0.000 1.129 196 I CA 0.618 61.625 61.300 -0.489 0.000 1.455 196 I CB 0.060 37.505 38.000 -0.925 0.000 1.111 196 I HN 0.014 nan 8.210 nan 0.000 0.433 197 L N 0.857 121.937 121.223 -0.238 0.000 2.291 197 L HA -0.145 4.195 4.340 0.001 0.000 0.214 197 L C 1.435 178.265 176.870 -0.068 0.000 1.120 197 L CA 0.908 55.670 54.840 -0.131 0.000 0.799 197 L CB -0.401 41.591 42.059 -0.111 0.000 0.925 197 L HN 0.418 nan 8.230 nan 0.000 0.446 198 D N -3.061 117.286 120.400 -0.088 0.000 2.469 198 D HA -0.046 4.595 4.640 0.001 0.000 0.215 198 D C 0.574 176.823 176.300 -0.085 0.000 1.154 198 D CA -0.217 53.749 54.000 -0.056 0.000 0.832 198 D CB -0.080 40.689 40.800 -0.052 0.000 1.008 198 D HN -0.037 nan 8.370 nan 0.000 0.506 199 N N -0.197 118.427 118.700 -0.126 0.000 2.778 199 N HA -0.234 4.506 4.740 0.001 0.000 0.249 199 N C 0.996 176.409 175.510 -0.161 0.000 1.069 199 N CA 1.191 54.129 53.050 -0.186 0.000 0.831 199 N CB -1.723 36.579 38.487 -0.308 0.000 1.142 199 N HN 0.422 nan 8.380 nan 0.000 0.573 200 S N -1.524 114.103 115.700 -0.121 0.000 2.489 200 S HA 0.018 4.489 4.470 0.001 0.000 0.228 200 S C 1.997 176.548 174.600 -0.082 0.000 0.995 200 S CA 0.828 58.973 58.200 -0.092 0.000 0.934 200 S CB -0.285 62.871 63.200 -0.072 0.000 0.771 200 S HN 0.308 nan 8.310 nan 0.000 0.522 201 I N 1.811 122.323 120.570 -0.096 0.000 2.502 201 I HA -0.071 4.099 4.170 0.001 0.000 0.258 201 I C 1.997 178.099 176.117 -0.026 0.000 1.172 201 I CA 1.021 62.289 61.300 -0.053 0.000 1.430 201 I CB -1.306 36.643 38.000 -0.085 0.000 1.086 201 I HN 0.599 nan 8.210 nan 0.000 0.440 202 I N -0.443 120.088 120.570 -0.064 0.000 2.493 202 I HA -0.216 3.954 4.170 0.001 0.000 0.254 202 I C 2.762 178.857 176.117 -0.038 0.000 1.160 202 I CA 1.422 62.688 61.300 -0.057 0.000 1.445 202 I CB -0.568 37.370 38.000 -0.104 0.000 1.086 202 I HN 0.221 nan 8.210 nan 0.000 0.433 203 R N 0.307 120.782 120.500 -0.041 0.000 2.075 203 R HA -0.067 4.274 4.340 0.001 0.000 0.226 203 R C 2.220 178.507 176.300 -0.022 0.000 1.114 203 R CA 0.777 56.858 56.100 -0.032 0.000 0.972 203 R CB -0.077 30.201 30.300 -0.037 0.000 0.869 203 R HN 0.313 nan 8.270 nan 0.000 0.437 204 E N 1.001 121.191 120.200 -0.017 0.000 2.017 204 E HA -0.164 4.186 4.350 0.001 0.000 0.193 204 E C 2.188 178.780 176.600 -0.012 0.000 0.997 204 E CA 1.624 58.015 56.400 -0.015 0.000 0.804 204 E CB -0.650 29.044 29.700 -0.011 0.000 0.757 204 E HN 0.308 nan 8.360 nan 0.000 0.448 205 V N 1.799 121.721 119.914 0.014 0.000 3.362 205 V HA 0.027 4.147 4.120 0.001 0.000 0.275 205 V C 1.226 177.319 176.094 -0.001 0.000 1.208 205 V CA 1.986 64.296 62.300 0.017 0.000 1.195 205 V CB -1.568 30.307 31.823 0.086 0.000 0.843 205 V HN 0.142 nan 8.190 nan 0.000 0.556 206 I N 0.000 120.564 120.570 -0.010 0.000 2.984 206 I HA 0.000 4.170 4.170 0.001 0.000 0.288 206 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 206 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494