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 1f2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLERVTVKN FRSHSDTVVE FKEGINLIIG QNGSGKSSLL DAILVGLYWP DATA SEQUENCE LRIKDIKKDE FTKVGARDTY IDLIFEKDGT KYRITRRFLK GYSSGEIHAM DATA SEQUENCE KRLVGNEWKH VTEPSSKAIS AFMEKLIPYN IFLNAIYIRQ GQIDAILES 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 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.384 55.300 0.140 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 4.434 124.937 120.400 0.173 0.000 2.553 2 K HA 0.574 4.899 4.320 0.008 0.000 0.250 2 K C -2.102 174.615 176.600 0.194 0.000 0.953 2 K CA -0.631 55.741 56.287 0.142 0.000 0.800 2 K CB 1.901 34.483 32.500 0.136 0.000 1.243 2 K HN 0.799 nan 8.250 nan 0.000 0.435 3 L N 4.099 125.403 121.223 0.136 0.000 2.350 3 L HA 0.258 4.603 4.340 0.008 0.000 0.275 3 L C 0.973 178.003 176.870 0.267 0.000 1.099 3 L CA 0.009 54.970 54.840 0.202 0.000 0.808 3 L CB 1.351 43.477 42.059 0.111 0.000 1.149 3 L HN 0.849 nan 8.230 nan 0.000 0.442 4 E N 1.933 122.299 120.200 0.276 0.000 2.192 4 E HA 0.177 4.531 4.350 0.008 0.000 0.196 4 E C 0.221 176.926 176.600 0.176 0.000 0.922 4 E CA -0.062 56.468 56.400 0.217 0.000 0.924 4 E CB 0.806 30.612 29.700 0.178 0.000 0.911 4 E HN 0.414 nan 8.360 nan 0.000 0.478 5 R N 0.712 121.296 120.500 0.140 0.000 2.698 5 R HA 0.464 4.809 4.340 0.008 0.000 0.275 5 R C -1.934 174.380 176.300 0.023 0.000 1.001 5 R CA -0.404 55.712 56.100 0.026 0.000 0.896 5 R CB 2.100 32.402 30.300 0.003 0.000 1.218 5 R HN -0.088 nan 8.270 nan 0.000 0.462 6 V N 2.354 122.229 119.914 -0.066 0.000 2.588 6 V HA 0.484 4.608 4.120 0.008 0.000 0.304 6 V C -0.694 175.340 176.094 -0.100 0.000 1.042 6 V CA -0.623 61.641 62.300 -0.060 0.000 0.877 6 V CB 2.142 33.960 31.823 -0.008 0.000 0.996 6 V HN 0.825 nan 8.190 nan 0.000 0.425 7 T N 4.254 118.754 114.554 -0.091 0.000 2.840 7 T HA 0.678 5.033 4.350 0.008 0.000 0.287 7 T C -0.630 174.037 174.700 -0.056 0.000 0.991 7 T CA -0.365 61.715 62.100 -0.032 0.000 0.964 7 T CB 1.516 70.427 68.868 0.070 0.000 0.954 7 T HN 0.392 nan 8.240 nan 0.000 0.438 8 V N 3.807 123.706 119.914 -0.025 0.000 2.735 8 V HA 0.625 4.749 4.120 0.008 0.000 0.310 8 V C -0.449 175.722 176.094 0.128 0.000 1.061 8 V CA -1.024 61.263 62.300 -0.023 0.000 0.913 8 V CB 2.306 34.029 31.823 -0.166 0.000 1.005 8 V HN 0.706 nan 8.190 nan 0.000 0.428 9 K N 2.338 122.861 120.400 0.206 0.000 2.507 9 K HA 0.481 4.806 4.320 0.008 0.000 0.251 9 K C -0.308 176.440 176.600 0.247 0.000 0.943 9 K CA -0.756 55.665 56.287 0.223 0.000 0.794 9 K CB 1.543 34.178 32.500 0.225 0.000 1.188 9 K HN 0.825 nan 8.250 nan 0.000 0.428 10 N N 1.787 120.620 118.700 0.222 0.000 2.714 10 N HA -0.253 4.492 4.740 0.008 0.000 0.253 10 N C -1.386 174.298 175.510 0.291 0.000 1.024 10 N CA 0.278 53.454 53.050 0.211 0.000 0.726 10 N CB -0.751 37.838 38.487 0.169 0.000 0.908 10 N HN 0.323 nan 8.380 nan 0.000 0.542 11 F N 1.312 121.350 119.950 0.148 0.000 2.434 11 F HA 0.434 4.968 4.527 0.012 0.000 0.355 11 F C 1.064 176.968 175.800 0.172 0.000 1.115 11 F CA -0.356 57.722 58.000 0.130 0.000 1.010 11 F CB 0.611 39.626 39.000 0.024 0.000 1.234 11 F HN 0.102 nan 8.300 nan 0.000 0.439 12 R N 0.927 121.320 120.500 -0.178 0.000 3.869 12 R HA -0.312 4.032 4.340 0.008 0.000 0.424 12 R C 1.525 177.831 176.300 0.011 0.000 0.241 12 R CA 1.924 57.965 56.100 -0.097 0.000 1.351 12 R CB -1.709 28.539 30.300 -0.087 0.000 0.979 12 R HN 0.661 nan 8.270 nan 0.000 0.572 13 S N 1.937 117.637 115.700 -0.000 0.000 2.561 13 S HA -0.006 4.469 4.470 0.008 0.000 0.225 13 S C 0.572 175.091 174.600 -0.135 0.000 0.977 13 S CA 0.341 58.488 58.200 -0.087 0.000 0.926 13 S CB -0.184 62.920 63.200 -0.159 0.000 0.769 13 S HN 0.390 nan 8.310 nan 0.000 0.533 14 H N 2.263 121.392 119.070 0.098 0.000 2.668 14 H HA 0.337 4.897 4.556 0.007 0.000 0.303 14 H C 1.044 176.436 175.328 0.107 0.000 1.074 14 H CA 0.454 56.569 56.048 0.111 0.000 1.406 14 H CB 1.623 31.478 29.762 0.154 0.000 1.442 14 H HN 0.497 nan 8.280 nan 0.000 0.482 15 S N 1.649 117.450 115.700 0.168 0.000 2.452 15 S HA -0.027 4.448 4.470 0.008 0.000 0.225 15 S C 0.532 175.209 174.600 0.129 0.000 1.057 15 S CA 0.002 58.275 58.200 0.122 0.000 0.949 15 S CB 0.918 64.160 63.200 0.070 0.000 0.836 15 S HN 0.708 nan 8.310 nan 0.000 0.518 16 D N 0.456 120.934 120.400 0.130 0.000 2.333 16 D HA 0.260 4.905 4.640 0.008 0.000 0.225 16 D C -1.701 174.663 176.300 0.108 0.000 1.345 16 D CA 0.020 54.084 54.000 0.106 0.000 0.971 16 D CB 1.680 42.515 40.800 0.059 0.000 1.451 16 D HN 0.171 nan 8.370 nan 0.000 0.561 17 T N 1.485 116.107 114.554 0.113 0.000 2.893 17 T HA 0.569 4.924 4.350 0.008 0.000 0.291 17 T C -0.623 174.083 174.700 0.010 0.000 1.028 17 T CA -0.548 61.604 62.100 0.087 0.000 0.995 17 T CB 2.228 71.192 68.868 0.160 0.000 1.051 17 T HN 0.161 nan 8.240 nan 0.000 0.470 18 V N 2.771 122.675 119.914 -0.018 0.000 2.569 18 V HA 0.540 4.665 4.120 0.008 0.000 0.301 18 V C -0.761 175.261 176.094 -0.119 0.000 1.044 18 V CA -0.708 61.557 62.300 -0.058 0.000 0.874 18 V CB 1.852 33.656 31.823 -0.032 0.000 1.002 18 V HN 0.723 nan 8.190 nan 0.000 0.424 19 V N 3.756 123.540 119.914 -0.217 0.000 2.604 19 V HA 0.517 4.642 4.120 0.008 0.000 0.305 19 V C -0.283 175.523 176.094 -0.478 0.000 1.043 19 V CA -0.645 61.419 62.300 -0.394 0.000 0.888 19 V CB 2.115 33.568 31.823 -0.617 0.000 0.995 19 V HN 0.941 nan 8.190 nan 0.000 0.429 20 E N 3.321 123.281 120.200 -0.400 0.000 2.101 20 E HA 0.484 4.839 4.350 0.008 0.000 0.260 20 E C -1.403 175.055 176.600 -0.237 0.000 0.897 20 E CA -0.511 55.739 56.400 -0.250 0.000 0.744 20 E CB 0.687 30.326 29.700 -0.101 0.000 1.140 20 E HN 0.488 nan 8.360 nan 0.000 0.419 21 F N 3.120 123.086 119.950 0.026 0.000 2.389 21 F HA 0.333 4.864 4.527 0.006 0.000 0.337 21 F C 1.014 176.835 175.800 0.035 0.000 1.112 21 F CA -0.338 57.679 58.000 0.027 0.000 1.192 21 F CB 0.670 39.685 39.000 0.025 0.000 1.185 21 F HN 0.252 nan 8.300 nan 0.000 0.552 22 K N 1.095 121.641 120.400 0.242 0.000 2.270 22 K HA 0.472 4.797 4.320 0.008 0.000 0.248 22 K C -0.589 176.084 176.600 0.121 0.000 1.076 22 K CA -0.870 55.502 56.287 0.143 0.000 0.957 22 K CB 0.649 33.210 32.500 0.101 0.000 1.400 22 K HN 0.532 nan 8.250 nan 0.000 0.573 23 E N -0.333 119.918 120.200 0.085 0.000 2.250 23 E HA 0.502 4.857 4.350 0.008 0.000 0.269 23 E C 0.179 176.811 176.600 0.053 0.000 1.018 23 E CA -0.571 55.868 56.400 0.065 0.000 0.873 23 E CB 1.037 30.770 29.700 0.055 0.000 1.134 23 E HN 0.707 nan 8.360 nan 0.000 0.403 24 G N 1.014 109.837 108.800 0.039 0.000 2.615 24 G HA2 -0.239 3.726 3.960 0.008 0.000 0.218 24 G HA3 -0.239 3.726 3.960 0.008 0.000 0.218 24 G C -0.421 174.496 174.900 0.029 0.000 1.339 24 G CA -0.748 44.371 45.100 0.031 0.000 0.884 24 G HN 0.487 nan 8.290 nan 0.000 0.559 25 I N 2.099 122.686 120.570 0.027 0.000 2.379 25 I HA 0.176 4.350 4.170 0.008 0.000 0.290 25 I C 0.137 176.280 176.117 0.044 0.000 1.063 25 I CA -0.170 61.145 61.300 0.025 0.000 1.351 25 I CB 0.346 38.358 38.000 0.020 0.000 1.410 25 I HN 0.298 nan 8.210 nan 0.000 0.505 26 N N 7.463 126.193 118.700 0.050 0.000 2.501 26 N HA 0.302 5.046 4.740 0.008 0.000 0.245 26 N C -0.851 174.714 175.510 0.092 0.000 0.974 26 N CA -0.610 52.499 53.050 0.099 0.000 0.941 26 N CB 2.393 40.987 38.487 0.178 0.000 1.122 26 N HN 0.357 nan 8.380 nan 0.000 0.507 27 L N 3.218 124.492 121.223 0.085 0.000 2.357 27 L HA 0.567 4.911 4.340 0.008 0.000 0.273 27 L C -0.621 176.307 176.870 0.096 0.000 1.080 27 L CA -0.209 54.676 54.840 0.075 0.000 0.803 27 L CB 0.887 42.978 42.059 0.054 0.000 1.174 27 L HN 0.412 nan 8.230 nan 0.000 0.443 28 I N 6.534 127.161 120.570 0.095 0.000 2.521 28 I HA 0.286 4.461 4.170 0.008 0.000 0.277 28 I C -0.533 175.631 176.117 0.079 0.000 1.054 28 I CA -0.480 60.881 61.300 0.102 0.000 1.117 28 I CB 0.963 39.047 38.000 0.140 0.000 1.217 28 I HN 0.565 nan 8.210 nan 0.000 0.469 29 I N 2.869 123.476 120.570 0.062 0.000 2.441 29 I HA 0.874 5.049 4.170 0.008 0.000 0.287 29 I C 0.463 176.610 176.117 0.050 0.000 1.049 29 I CA -0.063 61.267 61.300 0.050 0.000 1.381 29 I CB 1.055 39.078 38.000 0.039 0.000 1.409 29 I HN 0.512 nan 8.210 nan 0.000 0.523 30 G N 4.357 113.185 108.800 0.047 0.000 2.673 30 G HA2 0.399 4.364 3.960 0.008 0.000 0.292 30 G HA3 0.399 4.364 3.960 0.008 0.000 0.292 30 G C -1.502 173.419 174.900 0.035 0.000 1.450 30 G CA -0.800 44.325 45.100 0.042 0.000 0.837 30 G HN 0.669 nan 8.290 nan 0.000 0.505 31 Q N 0.090 119.906 119.800 0.027 0.000 2.237 31 Q HA 0.259 4.604 4.340 0.008 0.000 0.219 31 Q C -0.150 175.863 176.000 0.023 0.000 0.999 31 Q CA -0.921 54.895 55.803 0.022 0.000 0.959 31 Q CB 0.848 29.595 28.738 0.015 0.000 1.173 31 Q HN 0.495 nan 8.270 nan 0.000 0.527 32 N N 0.274 118.986 118.700 0.020 0.000 2.412 32 N HA 0.025 4.770 4.740 0.008 0.000 0.254 32 N C 0.774 176.293 175.510 0.016 0.000 1.232 32 N CA 1.288 54.350 53.050 0.020 0.000 0.880 32 N CB 0.551 39.047 38.487 0.016 0.000 1.076 32 N HN 0.931 nan 8.380 nan 0.000 0.458 33 G N 0.306 109.116 108.800 0.018 0.000 2.179 33 G HA2 -0.350 3.615 3.960 0.008 0.000 0.260 33 G HA3 -0.350 3.615 3.960 0.008 0.000 0.260 33 G C 1.022 175.922 174.900 -0.001 0.000 0.977 33 G CA 0.789 45.895 45.100 0.009 0.000 0.641 33 G HN 0.680 nan 8.290 nan 0.000 0.533 34 S N -1.082 114.621 115.700 0.006 0.000 2.425 34 S HA 0.437 4.912 4.470 0.008 0.000 0.225 34 S C 2.073 176.652 174.600 -0.035 0.000 1.024 34 S CA 1.647 59.842 58.200 -0.008 0.000 0.951 34 S CB 0.378 63.585 63.200 0.011 0.000 0.796 34 S HN 2.274 nan 8.310 nan 0.000 0.498 35 G N 0.753 109.561 108.800 0.013 0.000 2.370 35 G HA2 -0.139 3.825 3.960 0.008 0.000 0.174 35 G HA3 -0.139 3.825 3.960 0.008 0.000 0.174 35 G C 0.731 175.774 174.900 0.239 0.000 1.002 35 G CA 0.120 45.247 45.100 0.045 0.000 0.730 35 G HN 0.384 nan 8.290 nan 0.000 0.497 36 K N 1.000 121.498 120.400 0.164 0.000 1.988 36 K HA -0.112 4.213 4.320 0.008 0.000 0.221 36 K C 2.591 179.305 176.600 0.189 0.000 1.053 36 K CA 2.086 58.475 56.287 0.170 0.000 0.959 36 K CB -0.346 32.226 32.500 0.120 0.000 0.728 36 K HN 0.266 nan 8.250 nan 0.000 0.447 37 S N 0.666 116.471 115.700 0.174 0.000 2.399 37 S HA -0.098 4.376 4.470 0.008 0.000 0.231 37 S C 2.072 176.817 174.600 0.240 0.000 1.022 37 S CA 1.207 59.525 58.200 0.196 0.000 0.983 37 S CB -0.151 63.148 63.200 0.165 0.000 0.803 37 S HN 0.225 nan 8.310 nan 0.000 0.480 38 S N 1.719 117.583 115.700 0.273 0.000 2.370 38 S HA -0.075 4.400 4.470 0.008 0.000 0.226 38 S C 1.809 176.626 174.600 0.361 0.000 1.033 38 S CA 1.046 59.475 58.200 0.382 0.000 1.011 38 S CB -0.447 63.010 63.200 0.428 0.000 0.852 38 S HN 0.378 nan 8.310 nan 0.000 0.457 39 L N 1.821 123.179 121.223 0.225 0.000 2.046 39 L HA 0.004 4.348 4.340 0.008 0.000 0.208 39 L C 1.949 178.794 176.870 -0.042 0.000 1.077 39 L CA 1.602 56.414 54.840 -0.046 0.000 0.747 39 L CB -0.591 41.456 42.059 -0.021 0.000 0.896 39 L HN 0.282 nan 8.230 nan 0.000 0.432 40 L N -0.838 120.402 121.223 0.027 0.000 2.056 40 L HA -0.187 4.158 4.340 0.008 0.000 0.207 40 L C 2.164 178.963 176.870 -0.117 0.000 1.078 40 L CA 1.230 56.005 54.840 -0.109 0.000 0.749 40 L CB -0.826 41.214 42.059 -0.032 0.000 0.901 40 L HN 0.256 nan 8.230 nan 0.000 0.433 41 D N 0.154 120.628 120.400 0.124 0.000 2.178 41 D HA -0.102 4.543 4.640 0.008 0.000 0.202 41 D C 2.219 178.494 176.300 -0.042 0.000 0.974 41 D CA 1.283 55.408 54.000 0.209 0.000 0.841 41 D CB 0.061 41.084 40.800 0.372 0.000 0.953 41 D HN 0.277 nan 8.370 nan 0.000 0.478 42 A N 0.677 123.281 122.820 -0.360 0.000 1.902 42 A HA -0.127 4.198 4.320 0.008 0.000 0.217 42 A C 2.327 179.608 177.584 -0.505 0.000 1.181 42 A CA 0.765 52.184 52.037 -1.031 0.000 0.623 42 A CB -0.648 17.608 19.000 -1.239 0.000 0.818 42 A HN 0.195 nan 8.150 nan 0.000 0.443 43 I N -0.825 119.562 120.570 -0.306 0.000 2.208 43 I HA -0.251 3.924 4.170 0.008 0.000 0.245 43 I C 2.478 178.515 176.117 -0.133 0.000 1.097 43 I CA 1.422 62.599 61.300 -0.204 0.000 1.363 43 I CB -0.313 37.588 38.000 -0.165 0.000 1.051 43 I HN 0.416 nan 8.210 nan 0.000 0.413 44 L N 0.472 121.671 121.223 -0.039 0.000 2.027 44 L HA -0.132 4.213 4.340 0.008 0.000 0.206 44 L C 2.404 179.377 176.870 0.171 0.000 1.074 44 L CA 1.683 56.638 54.840 0.190 0.000 0.745 44 L CB -0.454 41.848 42.059 0.405 0.000 0.898 44 L HN -0.063 nan 8.230 nan 0.000 0.433 45 V N 0.299 120.258 119.914 0.076 0.000 2.287 45 V HA -0.252 3.873 4.120 0.008 0.000 0.248 45 V C 2.540 178.708 176.094 0.123 0.000 1.053 45 V CA 1.967 64.347 62.300 0.134 0.000 1.027 45 V CB -1.647 30.054 31.823 -0.203 0.000 0.646 45 V HN 0.644 nan 8.190 nan 0.000 0.447 46 G N -1.296 107.456 108.800 -0.079 0.000 2.559 46 G HA2 -0.125 3.840 3.960 0.008 0.000 0.216 46 G HA3 -0.125 3.840 3.960 0.008 0.000 0.216 46 G C 1.389 176.227 174.900 -0.104 0.000 1.126 46 G CA 0.509 45.559 45.100 -0.084 0.000 0.778 46 G HN 0.391 nan 8.290 nan 0.000 0.543 47 L N -1.625 119.494 121.223 -0.173 0.000 2.269 47 L HA 0.382 4.726 4.340 0.008 0.000 0.200 47 L C 1.582 178.070 176.870 -0.636 0.000 1.069 47 L CA 1.011 55.571 54.840 -0.467 0.000 0.804 47 L CB -0.038 41.598 42.059 -0.705 0.000 0.987 47 L HN 0.272 nan 8.230 nan 0.000 0.468 48 Y N -3.011 117.259 120.300 -0.050 0.000 2.500 48 Y HA 0.103 4.658 4.550 0.007 0.000 0.246 48 Y C 0.476 176.361 175.900 -0.025 0.000 1.146 48 Y CA -1.169 56.883 58.100 -0.081 0.000 1.230 48 Y CB -0.094 38.260 38.460 -0.177 0.000 1.214 48 Y HN 0.039 nan 8.280 nan 0.000 0.526 49 W N 6.851 128.193 121.300 0.069 0.000 2.314 49 W HA 0.059 4.721 4.660 0.003 0.000 0.339 49 W C -2.462 174.112 176.519 0.091 0.000 1.293 49 W CA -1.220 56.203 57.345 0.131 0.000 1.288 49 W CB 0.793 30.427 29.460 0.292 0.000 1.186 49 W HN 0.021 nan 8.180 nan 0.000 0.566 50 P HA 0.131 nan 4.420 nan 0.000 0.275 50 P C -0.386 176.514 177.300 -0.666 0.000 1.227 50 P CA 0.223 62.583 63.100 -1.233 0.000 0.781 50 P CB 1.298 32.483 31.700 -0.857 0.000 0.906 51 L N 3.305 124.133 121.223 -0.658 0.000 2.544 51 L HA 0.449 4.794 4.340 0.008 0.000 0.256 51 L C 1.287 178.029 176.870 -0.213 0.000 1.097 51 L CA -0.804 53.868 54.840 -0.280 0.000 0.812 51 L CB 0.369 42.447 42.059 0.032 0.000 1.440 51 L HN 0.228 nan 8.230 nan 0.000 0.496 52 R N 0.094 120.582 120.500 -0.019 0.000 2.690 52 R HA 0.439 4.784 4.340 0.008 0.000 0.419 52 R C -0.980 175.364 176.300 0.074 0.000 1.090 52 R CA 0.044 56.154 56.100 0.017 0.000 1.064 52 R CB -0.078 30.263 30.300 0.069 0.000 1.391 52 R HN 0.359 nan 8.270 nan 0.000 0.586 53 I N 0.822 121.448 120.570 0.093 0.000 2.330 53 I HA 0.168 4.343 4.170 0.008 0.000 0.286 53 I C 1.336 177.507 176.117 0.091 0.000 1.025 53 I CA -0.553 60.811 61.300 0.106 0.000 1.197 53 I CB 1.656 39.748 38.000 0.154 0.000 1.358 53 I HN 0.147 nan 8.210 nan 0.000 0.467 54 K N 4.301 124.738 120.400 0.061 0.000 2.089 54 K HA -0.204 4.121 4.320 0.008 0.000 0.210 54 K C 0.833 177.475 176.600 0.069 0.000 1.048 54 K CA 1.727 58.045 56.287 0.052 0.000 0.926 54 K CB 0.179 32.698 32.500 0.033 0.000 0.714 54 K HN 0.590 nan 8.250 nan 0.000 0.448 55 D N 0.267 120.713 120.400 0.077 0.000 2.344 55 D HA 0.054 4.699 4.640 0.008 0.000 0.242 55 D C -0.254 176.125 176.300 0.132 0.000 1.159 55 D CA 0.635 54.686 54.000 0.085 0.000 0.859 55 D CB 0.155 40.995 40.800 0.068 0.000 0.925 55 D HN 0.258 nan 8.370 nan 0.000 0.510 56 I N 1.253 121.929 120.570 0.176 0.000 2.603 56 I HA 0.121 4.295 4.170 0.008 0.000 0.276 56 I C -0.645 175.685 176.117 0.354 0.000 1.133 56 I CA -0.383 61.089 61.300 0.286 0.000 1.070 56 I CB 1.225 39.434 38.000 0.349 0.000 1.215 56 I HN -0.426 nan 8.210 nan 0.000 0.487 57 K N 4.873 125.434 120.400 0.267 0.000 2.270 57 K HA 0.393 4.718 4.320 0.008 0.000 0.255 57 K C 0.719 177.260 176.600 -0.097 0.000 0.936 57 K CA -0.844 55.558 56.287 0.192 0.000 0.809 57 K CB 3.037 35.579 32.500 0.070 0.000 1.131 57 K HN 0.328 nan 8.250 nan 0.000 0.427 58 K N 2.017 122.308 120.400 -0.181 0.000 2.015 58 K HA -0.273 4.052 4.320 0.008 0.000 0.220 58 K C 0.942 176.914 176.600 -1.047 0.000 1.055 58 K CA 2.768 58.370 56.287 -1.142 0.000 0.951 58 K CB -0.162 32.090 32.500 -0.412 0.000 0.725 58 K HN 0.795 nan 8.250 nan 0.000 0.449 59 D N -0.681 119.449 120.400 -0.451 0.000 2.403 59 D HA -0.139 4.505 4.640 0.008 0.000 0.227 59 D C 1.061 177.191 176.300 -0.283 0.000 0.995 59 D CA 1.085 54.900 54.000 -0.308 0.000 0.928 59 D CB 0.102 40.808 40.800 -0.156 0.000 0.887 59 D HN 0.458 nan 8.370 nan 0.000 0.529 60 E N -1.428 118.565 120.200 -0.345 0.000 2.399 60 E HA 0.103 4.458 4.350 0.008 0.000 0.205 60 E C 0.791 177.277 176.600 -0.190 0.000 0.906 60 E CA -0.100 56.180 56.400 -0.200 0.000 0.998 60 E CB 0.094 29.737 29.700 -0.095 0.000 1.002 60 E HN 0.483 nan 8.360 nan 0.000 0.501 61 F N 0.401 120.206 119.950 -0.242 0.000 2.797 61 F HA 0.250 4.779 4.527 0.002 0.000 0.302 61 F C 0.480 176.029 175.800 -0.419 0.000 1.130 61 F CA -0.199 57.511 58.000 -0.484 0.000 1.387 61 F CB -0.907 37.622 39.000 -0.785 0.000 1.107 61 F HN -0.360 nan 8.300 nan 0.000 0.577 62 T N 2.101 116.612 114.554 -0.072 0.000 2.769 62 T HA 0.052 4.407 4.350 0.008 0.000 0.293 62 T C 0.098 174.800 174.700 0.003 0.000 0.931 62 T CA -0.606 61.514 62.100 0.033 0.000 1.139 62 T CB 0.585 69.429 68.868 -0.041 0.000 0.881 62 T HN 0.254 nan 8.240 nan 0.000 0.532 63 K N 3.136 123.564 120.400 0.046 0.000 2.543 63 K HA -0.033 4.292 4.320 0.008 0.000 0.279 63 K C 1.288 177.895 176.600 0.011 0.000 1.001 63 K CA -0.185 56.118 56.287 0.027 0.000 1.088 63 K CB 0.190 32.730 32.500 0.065 0.000 0.863 63 K HN 0.384 nan 8.250 nan 0.000 0.488 64 V N 4.522 124.434 119.914 -0.004 0.000 2.225 64 V HA -0.350 3.775 4.120 0.008 0.000 0.252 64 V C 2.080 178.175 176.094 0.001 0.000 1.055 64 V CA 2.452 64.747 62.300 -0.008 0.000 1.032 64 V CB -1.045 30.773 31.823 -0.009 0.000 0.655 64 V HN 1.106 nan 8.190 nan 0.000 0.458 65 G N -0.757 108.048 108.800 0.008 0.000 2.625 65 G HA2 0.185 4.150 3.960 0.008 0.000 0.214 65 G HA3 0.185 4.150 3.960 0.008 0.000 0.214 65 G C 0.545 175.458 174.900 0.021 0.000 1.132 65 G CA 0.734 45.841 45.100 0.012 0.000 0.782 65 G HN 0.805 nan 8.290 nan 0.000 0.538 66 A N -0.718 122.120 122.820 0.029 0.000 2.242 66 A HA 0.794 5.119 4.320 0.008 0.000 0.304 66 A C 1.244 178.852 177.584 0.041 0.000 1.100 66 A CA -0.598 51.464 52.037 0.042 0.000 0.860 66 A CB 0.923 19.962 19.000 0.064 0.000 1.168 66 A HN 0.157 nan 8.150 nan 0.000 0.503 67 R N -0.848 119.685 120.500 0.054 0.000 2.310 67 R HA 0.110 4.454 4.340 0.008 0.000 0.199 67 R C -0.705 175.644 176.300 0.081 0.000 0.891 67 R CA 0.466 56.599 56.100 0.055 0.000 1.060 67 R CB 0.474 30.808 30.300 0.057 0.000 1.188 67 R HN 0.927 nan 8.270 nan 0.000 0.607 68 D N 0.034 120.496 120.400 0.104 0.000 2.433 68 D HA 0.206 4.851 4.640 0.008 0.000 0.236 68 D C -0.914 175.503 176.300 0.194 0.000 1.026 68 D CA -0.273 53.813 54.000 0.144 0.000 0.884 68 D CB 2.362 43.237 40.800 0.124 0.000 1.384 68 D HN -0.313 nan 8.370 nan 0.000 0.477 69 T N 1.285 116.006 114.554 0.278 0.000 2.812 69 T HA 0.329 4.684 4.350 0.008 0.000 0.282 69 T C -1.365 173.535 174.700 0.333 0.000 0.990 69 T CA -0.461 61.849 62.100 0.351 0.000 0.960 69 T CB 0.574 69.741 68.868 0.499 0.000 0.948 69 T HN 0.372 nan 8.240 nan 0.000 0.438 70 Y N 3.980 124.350 120.300 0.116 0.000 2.376 70 Y HA 0.723 5.278 4.550 0.008 0.000 0.340 70 Y C -1.255 174.624 175.900 -0.036 0.000 0.965 70 Y CA -1.253 56.854 58.100 0.011 0.000 1.078 70 Y CB 0.810 39.262 38.460 -0.014 0.000 1.193 70 Y HN 0.558 nan 8.280 nan 0.000 0.452 71 I N 5.738 125.919 120.570 -0.648 0.000 2.512 71 I HA 0.278 4.453 4.170 0.008 0.000 0.287 71 I C -1.593 174.067 176.117 -0.761 0.000 1.069 71 I CA -0.683 60.277 61.300 -0.566 0.000 1.056 71 I CB 2.025 39.785 38.000 -0.401 0.000 1.229 71 I HN 0.547 nan 8.210 nan 0.000 0.429 72 D N 7.128 127.173 120.400 -0.592 0.000 2.593 72 D HA 0.630 5.275 4.640 0.008 0.000 0.251 72 D C -1.363 174.796 176.300 -0.236 0.000 1.140 72 D CA -0.134 53.599 54.000 -0.444 0.000 0.855 72 D CB 1.552 42.165 40.800 -0.312 0.000 1.267 72 D HN 0.342 nan 8.370 nan 0.000 0.532 73 L N 4.404 125.516 121.223 -0.185 0.000 2.356 73 L HA 0.561 4.906 4.340 0.008 0.000 0.277 73 L C -0.523 176.351 176.870 0.007 0.000 0.996 73 L CA -0.838 53.973 54.840 -0.048 0.000 0.822 73 L CB 1.950 44.008 42.059 -0.001 0.000 1.256 73 L HN 0.377 nan 8.230 nan 0.000 0.413 74 I N 4.345 124.952 120.570 0.062 0.000 2.382 74 I HA 0.394 4.569 4.170 0.008 0.000 0.285 74 I C -0.724 175.539 176.117 0.242 0.000 1.007 74 I CA -0.442 60.889 61.300 0.052 0.000 1.142 74 I CB 1.017 39.030 38.000 0.021 0.000 1.289 74 I HN 0.399 nan 8.210 nan 0.000 0.453 75 F N 3.774 123.785 119.950 0.101 0.000 2.620 75 F HA 0.729 5.262 4.527 0.010 0.000 0.320 75 F C -0.679 175.246 175.800 0.208 0.000 1.069 75 F CA -1.107 56.971 58.000 0.129 0.000 0.953 75 F CB 1.299 40.342 39.000 0.073 0.000 1.322 75 F HN 0.281 nan 8.300 nan 0.000 0.479 76 E N 1.706 122.125 120.200 0.364 0.000 2.187 76 E HA 0.485 4.839 4.350 0.008 0.000 0.268 76 E C -1.766 175.039 176.600 0.341 0.000 0.896 76 E CA -0.997 55.567 56.400 0.273 0.000 0.766 76 E CB 1.588 31.406 29.700 0.196 0.000 1.142 76 E HN 0.620 nan 8.360 nan 0.000 0.408 77 K N 3.896 124.499 120.400 0.338 0.000 2.637 77 K HA 0.201 4.525 4.320 0.008 0.000 0.248 77 K C -1.642 175.111 176.600 0.256 0.000 0.971 77 K CA -0.434 56.024 56.287 0.285 0.000 0.858 77 K CB 0.715 33.373 32.500 0.263 0.000 1.170 77 K HN 0.544 nan 8.250 nan 0.000 0.443 78 D N 4.071 124.576 120.400 0.174 0.000 2.746 78 D HA -0.186 4.458 4.640 0.008 0.000 0.241 78 D C 0.767 177.143 176.300 0.127 0.000 1.140 78 D CA 1.774 55.856 54.000 0.136 0.000 0.707 78 D CB -1.350 39.530 40.800 0.133 0.000 1.034 78 D HN 1.025 nan 8.370 nan 0.000 0.423 79 G N -0.981 107.884 108.800 0.108 0.000 2.507 79 G HA2 -0.381 3.584 3.960 0.008 0.000 0.240 79 G HA3 -0.381 3.584 3.960 0.008 0.000 0.240 79 G C 0.642 175.577 174.900 0.058 0.000 1.119 79 G CA 0.846 45.988 45.100 0.071 0.000 0.664 79 G HN 0.632 nan 8.290 nan 0.000 0.516 80 T N 2.707 117.317 114.554 0.093 0.000 2.884 80 T HA 0.477 4.832 4.350 0.008 0.000 0.298 80 T C 0.253 174.968 174.700 0.025 0.000 0.998 80 T CA 0.165 62.259 62.100 -0.010 0.000 1.124 80 T CB 1.303 70.120 68.868 -0.085 0.000 0.931 80 T HN 0.298 nan 8.240 nan 0.000 0.531 81 K N 3.142 123.482 120.400 -0.099 0.000 2.263 81 K HA 0.335 4.660 4.320 0.008 0.000 0.272 81 K C -0.949 175.638 176.600 -0.021 0.000 1.033 81 K CA -0.409 55.888 56.287 0.015 0.000 0.884 81 K CB 0.760 33.280 32.500 0.033 0.000 1.107 81 K HN 0.520 nan 8.250 nan 0.000 0.460 82 Y N 1.044 121.183 120.300 -0.268 0.000 2.519 82 Y HA 0.487 5.042 4.550 0.009 0.000 0.324 82 Y C 0.418 176.025 175.900 -0.489 0.000 1.214 82 Y CA -0.915 56.942 58.100 -0.405 0.000 1.260 82 Y CB 1.209 39.172 38.460 -0.829 0.000 1.311 82 Y HN 0.319 nan 8.280 nan 0.000 0.505 83 R N 1.777 122.102 120.500 -0.292 0.000 2.515 83 R HA 0.528 4.873 4.340 0.008 0.000 0.278 83 R C -2.248 173.878 176.300 -0.290 0.000 1.107 83 R CA -0.353 55.466 56.100 -0.468 0.000 0.945 83 R CB 1.218 30.811 30.300 -1.178 0.000 1.219 83 R HN 0.832 nan 8.270 nan 0.000 0.434 84 I N 2.631 123.099 120.570 -0.170 0.000 2.433 84 I HA 0.348 4.523 4.170 0.008 0.000 0.292 84 I C -0.280 175.700 176.117 -0.228 0.000 1.001 84 I CA -0.785 60.433 61.300 -0.137 0.000 1.119 84 I CB 2.507 40.490 38.000 -0.027 0.000 1.289 84 I HN 0.430 nan 8.210 nan 0.000 0.438 85 T N 5.898 120.302 114.554 -0.250 0.000 2.812 85 T HA 0.501 4.855 4.350 0.008 0.000 0.282 85 T C -0.472 173.998 174.700 -0.384 0.000 0.990 85 T CA -0.761 61.134 62.100 -0.342 0.000 0.960 85 T CB 1.147 69.849 68.868 -0.276 0.000 0.948 85 T HN 0.377 nan 8.240 nan 0.000 0.438 86 R N 2.710 122.900 120.500 -0.516 0.000 2.534 86 R HA 0.539 4.884 4.340 0.008 0.000 0.301 86 R C -0.597 175.278 176.300 -0.710 0.000 0.961 86 R CA -0.864 54.801 56.100 -0.725 0.000 0.871 86 R CB 2.297 32.246 30.300 -0.584 0.000 1.170 86 R HN 0.421 nan 8.270 nan 0.000 0.446 87 R N 3.338 123.337 120.500 -0.835 0.000 2.473 87 R HA 0.332 4.677 4.340 0.008 0.000 0.303 87 R C -1.250 174.748 176.300 -0.502 0.000 1.002 87 R CA -0.500 55.357 56.100 -0.405 0.000 0.884 87 R CB 0.814 31.028 30.300 -0.142 0.000 1.173 87 R HN 0.375 nan 8.270 nan 0.000 0.464 88 F N 4.153 124.086 119.950 -0.029 0.000 2.404 88 F HA 0.524 5.059 4.527 0.013 0.000 0.339 88 F C 0.171 175.998 175.800 0.045 0.000 1.105 88 F CA -0.559 57.452 58.000 0.018 0.000 1.087 88 F CB 1.339 40.368 39.000 0.049 0.000 1.143 88 F HN 0.244 nan 8.300 nan 0.000 0.491 89 L N 3.075 124.426 121.223 0.212 0.000 2.493 89 L HA 0.353 4.698 4.340 0.008 0.000 0.265 89 L C -0.421 176.483 176.870 0.056 0.000 0.954 89 L CA -0.688 54.226 54.840 0.123 0.000 0.844 89 L CB 2.066 44.200 42.059 0.125 0.000 1.302 89 L HN 0.511 nan 8.230 nan 0.000 0.405 90 K N 2.879 123.272 120.400 -0.011 0.000 2.518 90 K HA 0.473 4.798 4.320 0.008 0.000 0.244 90 K C 0.270 176.740 176.600 -0.216 0.000 1.232 90 K CA 0.623 56.865 56.287 -0.075 0.000 1.189 90 K CB 0.133 32.594 32.500 -0.065 0.000 1.737 90 K HN 0.883 nan 8.250 nan 0.000 0.333 91 G N 1.506 110.097 108.800 -0.350 0.000 4.264 91 G HA2 0.024 3.988 3.960 0.008 0.000 0.204 91 G HA3 0.024 3.988 3.960 0.008 0.000 0.204 91 G C -1.027 173.335 174.900 -0.895 0.000 1.003 91 G CA -0.264 44.339 45.100 -0.830 0.000 0.998 91 G HN 0.351 nan 8.290 nan 0.000 0.361 92 Y N 0.288 120.616 120.300 0.047 0.000 2.588 92 Y HA 0.738 5.294 4.550 0.009 0.000 0.343 92 Y C 1.042 176.973 175.900 0.051 0.000 1.065 92 Y CA -0.594 57.532 58.100 0.043 0.000 1.038 92 Y CB 1.596 40.075 38.460 0.031 0.000 1.297 92 Y HN -0.070 nan 8.280 nan 0.000 0.467 93 S N -0.345 115.478 115.700 0.205 0.000 2.458 93 S HA -0.094 4.381 4.470 0.008 0.000 0.223 93 S C 1.760 176.435 174.600 0.125 0.000 1.019 93 S CA 1.025 59.311 58.200 0.144 0.000 0.937 93 S CB -0.158 63.107 63.200 0.107 0.000 0.788 93 S HN 0.736 nan 8.310 nan 0.000 0.511 94 S N 1.557 117.330 115.700 0.121 0.000 2.380 94 S HA -0.142 4.333 4.470 0.008 0.000 0.229 94 S C 2.062 176.697 174.600 0.059 0.000 1.043 94 S CA 1.487 59.726 58.200 0.066 0.000 1.038 94 S CB -0.723 62.493 63.200 0.025 0.000 0.872 94 S HN 0.683 nan 8.310 nan 0.000 0.456 95 G N 1.017 109.874 108.800 0.094 0.000 2.551 95 G HA2 0.016 3.980 3.960 0.008 0.000 0.216 95 G HA3 0.016 3.980 3.960 0.008 0.000 0.216 95 G C 0.329 175.263 174.900 0.057 0.000 1.137 95 G CA -0.160 44.985 45.100 0.076 0.000 0.798 95 G HN 0.329 nan 8.290 nan 0.000 0.536 96 E N 0.356 120.599 120.200 0.072 0.000 2.414 96 E HA 0.165 4.520 4.350 0.008 0.000 0.263 96 E C -0.427 176.150 176.600 -0.037 0.000 1.000 96 E CA 0.464 56.874 56.400 0.016 0.000 0.914 96 E CB 1.280 31.049 29.700 0.115 0.000 0.948 96 E HN 0.230 nan 8.360 nan 0.000 0.444 97 I N 3.509 123.943 120.570 -0.227 0.000 2.436 97 I HA 0.207 4.382 4.170 0.008 0.000 0.289 97 I C -0.119 175.668 176.117 -0.550 0.000 1.010 97 I CA -0.489 60.673 61.300 -0.230 0.000 1.098 97 I CB 1.208 39.115 38.000 -0.155 0.000 1.266 97 I HN 0.303 nan 8.210 nan 0.000 0.434 98 H N 5.774 124.783 119.070 -0.102 0.000 2.699 98 H HA 0.566 5.126 4.556 0.007 0.000 0.256 98 H C -1.086 174.219 175.328 -0.038 0.000 1.376 98 H CA -0.392 55.596 56.048 -0.099 0.000 1.549 98 H CB 1.602 31.323 29.762 -0.068 0.000 1.686 98 H HN 0.692 nan 8.280 nan 0.000 0.550 99 A N 2.972 125.801 122.820 0.015 0.000 2.374 99 A HA 0.601 4.926 4.320 0.008 0.000 0.305 99 A C -0.619 176.947 177.584 -0.031 0.000 1.053 99 A CA -0.754 51.320 52.037 0.062 0.000 0.726 99 A CB 1.957 21.045 19.000 0.146 0.000 1.229 99 A HN 0.534 nan 8.150 nan 0.000 0.431 100 M N 2.840 122.430 119.600 -0.017 0.000 2.243 100 M HA 0.569 5.054 4.480 0.008 0.000 0.324 100 M C -1.037 175.195 176.300 -0.112 0.000 1.031 100 M CA -0.181 55.066 55.300 -0.087 0.000 0.949 100 M CB 1.194 33.733 32.600 -0.102 0.000 1.615 100 M HN 0.704 nan 8.290 nan 0.000 0.430 101 K N 2.905 123.228 120.400 -0.128 0.000 2.395 101 K HA 0.635 4.960 4.320 0.008 0.000 0.245 101 K C -1.218 175.368 176.600 -0.024 0.000 1.017 101 K CA -1.042 55.197 56.287 -0.080 0.000 0.852 101 K CB 2.507 34.986 32.500 -0.035 0.000 1.311 101 K HN 0.616 nan 8.250 nan 0.000 0.452 102 R N 1.534 122.013 120.500 -0.035 0.000 2.534 102 R HA 0.308 4.653 4.340 0.008 0.000 0.301 102 R C -1.370 174.862 176.300 -0.113 0.000 0.961 102 R CA -0.860 55.123 56.100 -0.195 0.000 0.871 102 R CB 0.978 31.116 30.300 -0.271 0.000 1.170 102 R HN 0.433 nan 8.270 nan 0.000 0.446 103 L N 5.516 126.570 121.223 -0.282 0.000 2.313 103 L HA 0.273 4.618 4.340 0.008 0.000 0.282 103 L C -1.216 175.403 176.870 -0.418 0.000 1.092 103 L CA 0.160 54.608 54.840 -0.654 0.000 0.831 103 L CB 1.400 42.871 42.059 -0.981 0.000 1.159 103 L HN 0.373 nan 8.230 nan 0.000 0.442 104 V N 7.317 127.008 119.914 -0.373 0.000 2.305 104 V HA 0.663 4.788 4.120 0.008 0.000 0.275 104 V C 0.934 176.879 176.094 -0.248 0.000 1.020 104 V CA 0.256 62.409 62.300 -0.246 0.000 0.811 104 V CB -0.097 31.624 31.823 -0.169 0.000 1.031 104 V HN 1.129 nan 8.190 nan 0.000 0.439 105 G N 5.309 113.969 108.800 -0.232 0.000 2.889 105 G HA2 -0.382 3.583 3.960 0.008 0.000 0.308 105 G HA3 -0.382 3.583 3.960 0.008 0.000 0.308 105 G C 0.652 175.406 174.900 -0.243 0.000 1.248 105 G CA 1.008 45.990 45.100 -0.196 0.000 0.982 105 G HN 0.809 nan 8.290 nan 0.000 0.571 106 N N 1.586 120.150 118.700 -0.225 0.000 2.241 106 N HA 0.310 5.055 4.740 0.008 0.000 0.238 106 N C -0.407 174.948 175.510 -0.259 0.000 1.244 106 N CA 0.929 53.842 53.050 -0.228 0.000 0.880 106 N CB 0.527 38.933 38.487 -0.134 0.000 1.179 106 N HN 0.689 nan 8.380 nan 0.000 0.513 107 E N -0.108 119.900 120.200 -0.320 0.000 2.263 107 E HA 0.181 4.536 4.350 0.008 0.000 0.268 107 E C -1.218 175.182 176.600 -0.334 0.000 0.884 107 E CA -0.716 55.529 56.400 -0.258 0.000 0.766 107 E CB 0.923 30.545 29.700 -0.130 0.000 1.196 107 E HN 0.100 nan 8.360 nan 0.000 0.416 108 W N 3.671 124.901 121.300 -0.115 0.000 2.272 108 W HA 0.326 4.992 4.660 0.010 0.000 0.318 108 W C 0.154 176.563 176.519 -0.183 0.000 1.255 108 W CA -0.363 56.888 57.345 -0.157 0.000 1.200 108 W CB 0.834 30.195 29.460 -0.166 0.000 1.170 108 W HN 0.178 nan 8.180 nan 0.000 0.549 109 K N 2.943 123.358 120.400 0.025 0.000 2.471 109 K HA 0.194 4.519 4.320 0.008 0.000 0.252 109 K C -0.647 175.911 176.600 -0.069 0.000 0.938 109 K CA -1.165 55.093 56.287 -0.049 0.000 0.796 109 K CB 1.413 33.889 32.500 -0.039 0.000 1.161 109 K HN 0.356 nan 8.250 nan 0.000 0.425 110 H N 1.986 121.051 119.070 -0.008 0.000 3.214 110 H HA -0.101 4.459 4.556 0.008 0.000 0.291 110 H C 1.185 176.464 175.328 -0.082 0.000 0.926 110 H CA 0.440 56.461 56.048 -0.045 0.000 1.409 110 H CB 0.523 30.266 29.762 -0.032 0.000 1.406 110 H HN 0.344 nan 8.280 nan 0.000 0.561 111 V N 3.712 123.593 119.914 -0.056 0.000 3.041 111 V HA -0.074 4.051 4.120 0.008 0.000 0.260 111 V C 1.017 177.019 176.094 -0.154 0.000 1.105 111 V CA 1.608 63.781 62.300 -0.212 0.000 1.125 111 V CB 0.146 31.624 31.823 -0.575 0.000 0.730 111 V HN 0.880 nan 8.190 nan 0.000 0.479 112 T N -2.118 112.402 114.554 -0.057 0.000 2.632 112 T HA 0.079 4.434 4.350 0.008 0.000 0.290 112 T C -1.206 173.482 174.700 -0.020 0.000 1.899 112 T CA -0.653 61.442 62.100 -0.008 0.000 0.946 112 T CB 0.976 69.858 68.868 0.023 0.000 2.024 112 T HN 0.341 nan 8.240 nan 0.000 0.471 113 E N 3.029 123.210 120.200 -0.031 0.000 2.694 113 E HA -0.003 4.352 4.350 0.008 0.000 0.250 113 E C -1.997 174.569 176.600 -0.056 0.000 0.963 113 E CA -0.871 55.488 56.400 -0.069 0.000 0.949 113 E CB 0.479 30.162 29.700 -0.029 0.000 0.911 113 E HN 0.091 nan 8.360 nan 0.000 0.500 114 P HA -0.009 nan 4.420 nan 0.000 0.256 114 P C -1.315 176.000 177.300 0.025 0.000 1.688 114 P CA 0.120 63.211 63.100 -0.016 0.000 1.162 114 P CB -0.063 31.604 31.700 -0.055 0.000 1.870 115 S N 0.395 116.116 115.700 0.034 0.000 2.552 115 S HA 0.275 4.749 4.470 0.008 0.000 0.272 115 S C 0.986 175.574 174.600 -0.021 0.000 1.150 115 S CA -0.560 57.640 58.200 -0.000 0.000 0.849 115 S CB 0.864 64.054 63.200 -0.018 0.000 1.113 115 S HN 0.020 nan 8.310 nan 0.000 0.458 116 S N 1.322 116.943 115.700 -0.131 0.000 2.374 116 S HA -0.182 4.293 4.470 0.008 0.000 0.227 116 S C 1.798 176.388 174.600 -0.016 0.000 1.037 116 S CA 1.996 60.149 58.200 -0.078 0.000 1.024 116 S CB -0.600 62.530 63.200 -0.117 0.000 0.861 116 S HN 0.797 nan 8.310 nan 0.000 0.456 117 K N 2.253 122.640 120.400 -0.022 0.000 1.978 117 K HA 0.011 4.335 4.320 0.008 0.000 0.214 117 K C 2.132 178.747 176.600 0.024 0.000 1.049 117 K CA 1.752 58.037 56.287 -0.003 0.000 0.939 117 K CB -1.036 31.461 32.500 -0.005 0.000 0.721 117 K HN 0.204 nan 8.250 nan 0.000 0.441 118 A N 0.650 123.488 122.820 0.031 0.000 1.908 118 A HA -0.112 4.213 4.320 0.008 0.000 0.218 118 A C 2.356 179.999 177.584 0.098 0.000 1.181 118 A CA 1.960 54.034 52.037 0.061 0.000 0.627 118 A CB -0.801 18.226 19.000 0.045 0.000 0.818 118 A HN 0.408 nan 8.150 nan 0.000 0.445 119 I N -0.827 119.787 120.570 0.072 0.000 2.394 119 I HA -0.187 3.988 4.170 0.008 0.000 0.251 119 I C 2.770 178.946 176.117 0.099 0.000 1.136 119 I CA 1.290 62.641 61.300 0.085 0.000 1.425 119 I CB -0.290 37.745 38.000 0.059 0.000 1.079 119 I HN 0.400 nan 8.210 nan 0.000 0.425 120 S N 0.814 116.553 115.700 0.064 0.000 2.348 120 S HA -0.182 4.293 4.470 0.008 0.000 0.221 120 S C 2.302 176.947 174.600 0.075 0.000 1.033 120 S CA 1.508 59.733 58.200 0.042 0.000 1.010 120 S CB -0.251 62.955 63.200 0.009 0.000 0.891 120 S HN 0.471 nan 8.310 nan 0.000 0.442 121 A N 0.334 123.204 122.820 0.083 0.000 1.948 121 A HA -0.086 4.239 4.320 0.008 0.000 0.220 121 A C 2.013 179.664 177.584 0.112 0.000 1.177 121 A CA 1.841 53.929 52.037 0.085 0.000 0.636 121 A CB -1.031 18.016 19.000 0.079 0.000 0.815 121 A HN 0.675 nan 8.150 nan 0.000 0.449 122 F N -0.604 119.360 119.950 0.025 0.000 2.206 122 F HA -0.076 4.455 4.527 0.007 0.000 0.298 122 F C 2.249 178.057 175.800 0.012 0.000 1.090 122 F CA 1.553 59.573 58.000 0.035 0.000 1.323 122 F CB -0.106 38.928 39.000 0.056 0.000 1.028 122 F HN 0.079 nan 8.300 nan 0.000 0.492 123 M N 0.007 119.748 119.600 0.234 0.000 2.175 123 M HA -0.157 4.327 4.480 0.008 0.000 0.264 123 M C 2.063 178.399 176.300 0.059 0.000 1.063 123 M CA 1.337 56.685 55.300 0.080 0.000 1.119 123 M CB -1.075 31.457 32.600 -0.114 0.000 1.377 123 M HN 0.139 nan 8.290 nan 0.000 0.415 124 E N 0.586 120.837 120.200 0.086 0.000 2.204 124 E HA -0.128 4.226 4.350 0.008 0.000 0.195 124 E C 1.590 178.209 176.600 0.031 0.000 0.990 124 E CA 1.325 57.787 56.400 0.104 0.000 0.821 124 E CB 0.038 29.787 29.700 0.082 0.000 0.750 124 E HN 0.412 nan 8.360 nan 0.000 0.477 125 K N -0.861 119.505 120.400 -0.056 0.000 2.356 125 K HA 0.057 4.382 4.320 0.008 0.000 0.195 125 K C 1.504 178.012 176.600 -0.154 0.000 1.037 125 K CA 0.152 56.369 56.287 -0.117 0.000 1.014 125 K CB 0.293 32.676 32.500 -0.195 0.000 0.815 125 K HN 0.087 nan 8.250 nan 0.000 0.507 126 L N 0.447 121.572 121.223 -0.162 0.000 2.298 126 L HA 0.312 4.656 4.340 0.008 0.000 0.209 126 L C 0.264 177.122 176.870 -0.020 0.000 1.084 126 L CA 1.097 55.857 54.840 -0.134 0.000 0.816 126 L CB 0.641 42.609 42.059 -0.153 0.000 0.967 126 L HN 0.052 nan 8.230 nan 0.000 0.460 127 I N 1.189 121.780 120.570 0.034 0.000 2.672 127 I HA 0.244 4.418 4.170 0.008 0.000 0.274 127 I C -2.725 173.516 176.117 0.206 0.000 1.349 127 I CA -1.385 59.980 61.300 0.109 0.000 1.149 127 I CB 1.552 39.622 38.000 0.115 0.000 1.435 127 I HN -0.098 nan 8.210 nan 0.000 0.444 128 P HA -0.082 nan 4.420 nan 0.000 0.264 128 P C 0.239 177.623 177.300 0.140 0.000 1.193 128 P CA 0.298 63.491 63.100 0.155 0.000 0.763 128 P CB 0.580 32.331 31.700 0.084 0.000 0.810 129 Y N 6.068 126.320 120.300 -0.080 0.000 2.062 129 Y HA -0.361 4.192 4.550 0.006 0.000 0.276 129 Y C 1.905 177.663 175.900 -0.236 0.000 1.189 129 Y CA 2.471 60.296 58.100 -0.459 0.000 1.130 129 Y CB -1.470 36.806 38.460 -0.306 0.000 0.959 129 Y HN 0.409 nan 8.280 nan 0.000 0.499 130 N N -0.543 118.067 118.700 -0.149 0.000 2.094 130 N HA -0.222 4.522 4.740 0.008 0.000 0.191 130 N C 1.565 176.980 175.510 -0.160 0.000 1.023 130 N CA 1.607 54.527 53.050 -0.216 0.000 0.857 130 N CB -0.303 38.132 38.487 -0.086 0.000 1.013 130 N HN 0.251 nan 8.380 nan 0.000 0.426 131 I N -0.078 120.456 120.570 -0.060 0.000 2.394 131 I HA -0.179 3.996 4.170 0.008 0.000 0.251 131 I C 1.739 177.849 176.117 -0.011 0.000 1.136 131 I CA 0.881 62.166 61.300 -0.025 0.000 1.425 131 I CB -0.501 37.515 38.000 0.026 0.000 1.079 131 I HN 0.129 nan 8.210 nan 0.000 0.425 132 F N 0.517 120.366 119.950 -0.168 0.000 2.146 132 F HA -0.122 4.409 4.527 0.007 0.000 0.298 132 F C 2.192 177.895 175.800 -0.162 0.000 1.096 132 F CA 1.561 59.480 58.000 -0.136 0.000 1.275 132 F CB -0.181 38.703 39.000 -0.192 0.000 1.008 132 F HN -0.077 nan 8.300 nan 0.000 0.480 133 L N -0.304 120.784 121.223 -0.226 0.000 2.156 133 L HA -0.131 4.214 4.340 0.008 0.000 0.208 133 L C 1.237 177.941 176.870 -0.276 0.000 1.095 133 L CA 1.290 55.942 54.840 -0.314 0.000 0.770 133 L CB -0.423 41.359 42.059 -0.462 0.000 0.914 133 L HN 0.144 nan 8.230 nan 0.000 0.439 134 N N -1.294 117.274 118.700 -0.219 0.000 2.200 134 N HA 0.178 4.922 4.740 0.008 0.000 0.224 134 N C 0.526 175.949 175.510 -0.146 0.000 1.179 134 N CA 0.594 53.539 53.050 -0.175 0.000 0.877 134 N CB 0.853 39.256 38.487 -0.141 0.000 1.072 134 N HN 0.145 nan 8.380 nan 0.000 0.519 135 A N -0.989 121.738 122.820 -0.155 0.000 2.263 135 A HA 0.416 4.740 4.320 0.008 0.000 0.200 135 A C 1.266 178.762 177.584 -0.147 0.000 1.428 135 A CA -0.005 51.960 52.037 -0.120 0.000 1.050 135 A CB 0.295 19.249 19.000 -0.078 0.000 1.226 135 A HN 0.175 nan 8.150 nan 0.000 0.501 136 I N -2.530 117.897 120.570 -0.238 0.000 3.570 136 I HA 0.203 4.378 4.170 0.008 0.000 0.270 136 I C 0.375 176.288 176.117 -0.340 0.000 1.162 136 I CA 0.213 61.333 61.300 -0.301 0.000 1.413 136 I CB 0.234 38.002 38.000 -0.387 0.000 1.437 136 I HN 0.249 nan 8.210 nan 0.000 0.457 137 Y N 3.518 123.393 120.300 -0.708 0.000 2.504 137 Y HA 0.521 5.076 4.550 0.007 0.000 0.339 137 Y C -0.715 174.997 175.900 -0.314 0.000 0.974 137 Y CA -1.991 55.783 58.100 -0.543 0.000 1.232 137 Y CB 0.334 38.361 38.460 -0.722 0.000 1.108 137 Y HN -0.034 nan 8.280 nan 0.000 0.509 138 I N 7.158 127.578 120.570 -0.249 0.000 2.287 138 I HA 0.307 4.481 4.170 0.008 0.000 0.290 138 I C 0.402 176.278 176.117 -0.402 0.000 1.069 138 I CA -0.290 60.822 61.300 -0.313 0.000 1.237 138 I CB 0.276 38.176 38.000 -0.168 0.000 1.418 138 I HN 0.483 nan 8.210 nan 0.000 0.481 139 R N 3.482 123.603 120.500 -0.632 0.000 2.863 139 R HA 0.137 4.481 4.340 0.008 0.000 0.273 139 R C 0.327 176.507 176.300 -0.202 0.000 1.057 139 R CA -0.612 55.182 56.100 -0.511 0.000 1.191 139 R CB 0.308 30.317 30.300 -0.484 0.000 1.104 139 R HN 0.524 nan 8.270 nan 0.000 0.519 140 Q N 0.112 119.857 119.800 -0.092 0.000 2.330 140 Q HA 0.061 4.406 4.340 0.008 0.000 0.279 140 Q C 0.677 176.647 176.000 -0.050 0.000 1.024 140 Q CA 1.279 57.059 55.803 -0.037 0.000 0.900 140 Q CB 0.487 29.232 28.738 0.010 0.000 1.221 140 Q HN 0.817 nan 8.270 nan 0.000 0.396 141 G N 2.979 111.754 108.800 -0.043 0.000 2.179 141 G HA2 -0.235 3.730 3.960 0.008 0.000 0.260 141 G HA3 -0.235 3.730 3.960 0.008 0.000 0.260 141 G C 0.380 175.245 174.900 -0.058 0.000 0.977 141 G CA 0.369 45.444 45.100 -0.041 0.000 0.641 141 G HN 0.628 nan 8.290 nan 0.000 0.533 142 Q N -0.452 119.298 119.800 -0.084 0.000 2.172 142 Q HA 0.425 4.769 4.340 0.008 0.000 0.217 142 Q C 2.362 178.306 176.000 -0.093 0.000 0.832 142 Q CA -0.229 55.515 55.803 -0.098 0.000 1.010 142 Q CB 0.246 28.898 28.738 -0.144 0.000 1.133 142 Q HN 0.661 nan 8.270 nan 0.000 0.489 143 I N 1.565 122.091 120.570 -0.074 0.000 2.226 143 I HA -0.260 3.914 4.170 0.008 0.000 0.245 143 I C 1.459 177.541 176.117 -0.059 0.000 1.100 143 I CA 1.690 62.950 61.300 -0.066 0.000 1.374 143 I CB 0.015 37.985 38.000 -0.049 0.000 1.057 143 I HN 0.159 nan 8.210 nan 0.000 0.413 144 D N 0.777 121.147 120.400 -0.050 0.000 2.340 144 D HA 0.074 4.719 4.640 0.008 0.000 0.217 144 D C 1.696 177.967 176.300 -0.048 0.000 1.081 144 D CA 0.521 54.495 54.000 -0.044 0.000 0.842 144 D CB 0.015 40.794 40.800 -0.035 0.000 0.934 144 D HN 0.215 nan 8.370 nan 0.000 0.511 145 A N 1.178 123.963 122.820 -0.059 0.000 1.940 145 A HA -0.114 4.211 4.320 0.008 0.000 0.219 145 A C 2.159 179.708 177.584 -0.059 0.000 1.176 145 A CA 0.910 52.910 52.037 -0.060 0.000 0.631 145 A CB -0.859 18.095 19.000 -0.076 0.000 0.814 145 A HN 0.402 nan 8.150 nan 0.000 0.446 146 I N -0.438 120.094 120.570 -0.063 0.000 2.657 146 I HA -0.204 3.971 4.170 0.008 0.000 0.261 146 I C 1.663 177.752 176.117 -0.045 0.000 1.212 146 I CA 1.039 62.304 61.300 -0.058 0.000 1.453 146 I CB -0.039 37.925 38.000 -0.060 0.000 1.092 146 I HN 0.344 nan 8.210 nan 0.000 0.452 147 L N 0.212 121.410 121.223 -0.041 0.000 2.313 147 L HA -0.014 4.330 4.340 0.008 0.000 0.214 147 L C 0.766 177.618 176.870 -0.031 0.000 1.119 147 L CA 0.356 55.177 54.840 -0.033 0.000 0.809 147 L CB -0.449 41.592 42.059 -0.030 0.000 0.933 147 L HN 0.145 nan 8.230 nan 0.000 0.449 148 E N 1.431 121.611 120.200 -0.034 0.000 1.939 148 E HA 0.128 4.483 4.350 0.008 0.000 0.259 148 E C 0.551 177.134 176.600 -0.030 0.000 1.259 148 E CA 0.005 56.386 56.400 -0.031 0.000 0.971 148 E CB 0.180 29.860 29.700 -0.033 0.000 1.055 148 E HN 0.236 nan 8.360 nan 0.000 0.420 149 S N 0.000 115.685 115.700 -0.026 0.000 2.498 149 S HA 0.000 4.475 4.470 0.008 0.000 0.327 149 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 149 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517