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 1jtg_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 G N -1.846 106.956 108.800 0.002 0.000 2.731 2 G HA2 0.397 4.402 3.960 0.075 0.000 0.686 2 G HA3 0.397 4.402 3.960 0.075 0.000 0.686 2 G C 0.290 175.194 174.900 0.007 0.000 1.395 2 G CA 0.009 45.114 45.100 0.008 0.000 0.870 2 G HN 2.279 nan 8.290 nan 0.000 0.591 3 V N 0.813 120.734 119.914 0.012 0.000 3.698 3 V HA 0.806 4.970 4.120 0.075 0.000 0.280 3 V C 1.410 177.513 176.094 0.015 0.000 0.995 3 V CA 0.309 62.609 62.300 0.000 0.000 1.000 3 V CB 0.753 32.576 31.823 0.000 0.000 1.248 3 V HN 1.614 nan 8.190 nan 0.000 0.429 4 M N 2.548 122.149 119.600 0.002 0.000 2.238 4 M HA 0.497 5.022 4.480 0.075 0.000 0.347 4 M C -0.007 176.327 176.300 0.057 0.000 1.173 4 M CA 0.874 56.195 55.300 0.035 0.000 1.147 4 M CB 0.206 32.817 32.600 0.018 0.000 1.547 4 M HN 1.276 nan 8.290 nan 0.000 0.455 5 T N 0.973 115.579 114.554 0.086 0.000 2.865 5 T HA 0.656 5.051 4.350 0.075 0.000 0.294 5 T C 0.792 175.563 174.700 0.118 0.000 1.119 5 T CA -0.547 61.609 62.100 0.093 0.000 1.007 5 T CB 1.133 70.048 68.868 0.078 0.000 1.225 5 T HN 0.659 nan 8.240 nan 0.000 0.515 6 G N 0.166 109.023 108.800 0.095 0.000 2.442 6 G HA2 0.022 4.026 3.960 0.075 0.000 0.219 6 G HA3 0.022 4.026 3.960 0.075 0.000 0.219 6 G C 1.652 176.654 174.900 0.169 0.000 1.141 6 G CA 0.952 46.122 45.100 0.117 0.000 0.763 6 G HN 1.180 nan 8.290 nan 0.000 0.554 7 A N 0.796 123.682 122.820 0.111 0.000 1.902 7 A HA -0.012 4.353 4.320 0.075 0.000 0.217 7 A C 2.312 179.953 177.584 0.096 0.000 1.181 7 A CA 1.986 54.076 52.037 0.090 0.000 0.623 7 A CB -0.333 18.699 19.000 0.055 0.000 0.818 7 A HN 0.392 nan 8.150 nan 0.000 0.443 8 K N -1.641 118.824 120.400 0.109 0.000 2.097 8 K HA -0.068 4.297 4.320 0.075 0.000 0.205 8 K C 1.731 178.408 176.600 0.128 0.000 1.050 8 K CA 1.376 57.716 56.287 0.089 0.000 0.938 8 K CB -0.318 32.234 32.500 0.088 0.000 0.718 8 K HN 0.482 nan 8.250 nan 0.000 0.442 9 F N 2.078 122.077 119.950 0.082 0.000 2.161 9 F HA -0.242 4.331 4.527 0.076 0.000 0.300 9 F C 2.023 177.873 175.800 0.085 0.000 1.089 9 F CA 1.593 59.679 58.000 0.144 0.000 1.282 9 F CB -0.341 38.728 39.000 0.115 0.000 1.010 9 F HN -0.079 nan 8.300 nan 0.000 0.485 10 T N -0.084 114.545 114.554 0.125 0.000 2.904 10 T HA -0.168 4.227 4.350 0.075 0.000 0.267 10 T C 1.793 176.454 174.700 -0.064 0.000 1.059 10 T CA 1.427 63.541 62.100 0.023 0.000 1.137 10 T CB -0.225 68.704 68.868 0.102 0.000 0.879 10 T HN 0.402 nan 8.240 nan 0.000 0.467 11 Q N 0.120 119.890 119.800 -0.050 0.000 2.224 11 Q HA 0.100 4.485 4.340 0.075 0.000 0.203 11 Q C 0.489 176.402 176.000 -0.145 0.000 0.970 11 Q CA 0.544 56.302 55.803 -0.074 0.000 0.865 11 Q CB -0.202 28.505 28.738 -0.052 0.000 0.922 11 Q HN 0.508 nan 8.270 nan 0.000 0.445 12 I N 2.079 122.510 120.570 -0.232 0.000 2.556 12 I HA -0.044 4.171 4.170 0.075 0.000 0.284 12 I C 0.160 176.060 176.117 -0.362 0.000 1.114 12 I CA 0.020 61.112 61.300 -0.346 0.000 1.418 12 I CB 0.571 38.235 38.000 -0.559 0.000 1.394 12 I HN 0.077 nan 8.210 nan 0.000 0.552 13 Q N 5.588 125.205 119.800 -0.306 0.000 2.348 13 Q HA 0.460 4.845 4.340 0.075 0.000 0.271 13 Q C -0.733 175.087 176.000 -0.300 0.000 1.067 13 Q CA -0.924 54.728 55.803 -0.252 0.000 0.839 13 Q CB 1.896 30.580 28.738 -0.091 0.000 1.354 13 Q HN 0.348 nan 8.270 nan 0.000 0.447 14 F N 0.428 120.321 119.950 -0.096 0.000 2.602 14 F HA 0.226 4.796 4.527 0.072 0.000 0.367 14 F C 1.703 177.427 175.800 -0.126 0.000 1.126 14 F CA 2.022 59.932 58.000 -0.150 0.000 1.321 14 F CB 0.393 39.330 39.000 -0.104 0.000 1.094 14 F HN 0.857 nan 8.300 nan 0.000 0.594 15 G N 2.321 111.064 108.800 -0.095 0.000 2.195 15 G HA2 -0.301 3.704 3.960 0.075 0.000 0.246 15 G HA3 -0.301 3.704 3.960 0.075 0.000 0.246 15 G C 0.246 175.163 174.900 0.028 0.000 0.984 15 G CA -0.187 44.939 45.100 0.044 0.000 0.633 15 G HN 0.490 nan 8.290 nan 0.000 0.525 16 M N 1.917 121.492 119.600 -0.042 0.000 2.226 16 M HA 0.414 4.939 4.480 0.075 0.000 0.324 16 M C 1.522 177.864 176.300 0.072 0.000 1.112 16 M CA 0.700 55.989 55.300 -0.019 0.000 1.176 16 M CB 0.651 33.192 32.600 -0.098 0.000 1.430 16 M HN 0.449 nan 8.290 nan 0.000 0.462 17 T N -1.038 113.564 114.554 0.080 0.000 2.847 17 T HA 0.334 4.729 4.350 0.075 0.000 0.279 17 T C 1.001 175.783 174.700 0.136 0.000 0.984 17 T CA -0.685 61.488 62.100 0.123 0.000 0.988 17 T CB 0.997 69.891 68.868 0.043 0.000 1.040 17 T HN 0.666 nan 8.240 nan 0.000 0.528 18 R N -0.090 120.409 120.500 -0.003 0.000 2.096 18 R HA -0.160 4.225 4.340 0.075 0.000 0.240 18 R C 2.616 178.873 176.300 -0.071 0.000 1.139 18 R CA 1.779 57.774 56.100 -0.175 0.000 0.952 18 R CB -0.449 29.604 30.300 -0.413 0.000 0.854 18 R HN 0.656 nan 8.270 nan 0.000 0.436 19 Q N 0.924 120.687 119.800 -0.061 0.000 2.084 19 Q HA -0.181 4.204 4.340 0.075 0.000 0.202 19 Q C 1.900 177.875 176.000 -0.043 0.000 0.978 19 Q CA 1.748 57.523 55.803 -0.048 0.000 0.844 19 Q CB -0.005 28.710 28.738 -0.038 0.000 0.898 19 Q HN 0.367 nan 8.270 nan 0.000 0.426 20 Q N -1.068 118.710 119.800 -0.036 0.000 2.084 20 Q HA -0.131 4.254 4.340 0.075 0.000 0.202 20 Q C 2.095 178.039 176.000 -0.094 0.000 0.978 20 Q CA 1.667 57.438 55.803 -0.054 0.000 0.844 20 Q CB -0.054 28.655 28.738 -0.048 0.000 0.898 20 Q HN 0.260 nan 8.270 nan 0.000 0.426 21 V N 1.210 121.062 119.914 -0.104 0.000 2.261 21 V HA -0.278 3.887 4.120 0.075 0.000 0.246 21 V C 2.230 178.236 176.094 -0.148 0.000 1.047 21 V CA 1.643 63.817 62.300 -0.211 0.000 1.015 21 V CB -0.557 31.156 31.823 -0.184 0.000 0.642 21 V HN 0.355 nan 8.190 nan 0.000 0.446 22 L N -0.213 120.965 121.223 -0.074 0.000 2.046 22 L HA -0.204 4.181 4.340 0.075 0.000 0.208 22 L C 2.431 179.272 176.870 -0.047 0.000 1.077 22 L CA 1.662 56.475 54.840 -0.046 0.000 0.747 22 L CB -0.845 41.193 42.059 -0.034 0.000 0.896 22 L HN 0.357 nan 8.230 nan 0.000 0.432 23 D N 0.291 120.661 120.400 -0.051 0.000 2.123 23 D HA -0.175 4.510 4.640 0.075 0.000 0.196 23 D C 2.232 178.504 176.300 -0.047 0.000 0.992 23 D CA 1.414 55.388 54.000 -0.043 0.000 0.833 23 D CB -0.100 40.675 40.800 -0.041 0.000 0.954 23 D HN 0.343 nan 8.370 nan 0.000 0.455 24 I N 0.794 121.322 120.570 -0.069 0.000 2.233 24 I HA -0.160 4.055 4.170 0.075 0.000 0.243 24 I C 2.422 178.511 176.117 -0.047 0.000 1.093 24 I CA 0.898 62.158 61.300 -0.067 0.000 1.380 24 I CB -0.140 37.797 38.000 -0.106 0.000 1.067 24 I HN -0.088 nan 8.210 nan 0.000 0.413 25 A N 0.471 123.258 122.820 -0.055 0.000 1.968 25 A HA 0.267 4.632 4.320 0.075 0.000 0.217 25 A C 1.379 178.964 177.584 0.002 0.000 1.169 25 A CA 1.069 53.103 52.037 -0.005 0.000 0.638 25 A CB -0.627 18.388 19.000 0.025 0.000 0.812 25 A HN 0.566 nan 8.150 nan 0.000 0.446 26 G N -2.001 106.792 108.800 -0.012 0.000 3.238 26 G HA2 0.286 4.290 3.960 0.075 0.000 0.684 26 G HA3 0.286 4.290 3.960 0.075 0.000 0.684 26 G C 0.613 175.505 174.900 -0.012 0.000 1.156 26 G CA 0.178 45.271 45.100 -0.012 0.000 1.048 26 G HN 1.300 nan 8.290 nan 0.000 0.462 27 A N 1.430 124.242 122.820 -0.015 0.000 1.997 27 A HA -0.056 4.309 4.320 0.075 0.000 0.221 27 A C 2.125 179.700 177.584 -0.015 0.000 1.172 27 A CA 2.480 54.510 52.037 -0.013 0.000 0.645 27 A CB -0.162 18.829 19.000 -0.015 0.000 0.813 27 A HN 0.993 nan 8.150 nan 0.000 0.454 28 E N 0.645 120.834 120.200 -0.019 0.000 2.265 28 E HA -0.104 4.291 4.350 0.075 0.000 0.196 28 E C 1.321 177.896 176.600 -0.042 0.000 0.996 28 E CA 1.089 57.474 56.400 -0.026 0.000 0.832 28 E CB -0.209 29.477 29.700 -0.023 0.000 0.756 28 E HN 0.661 nan 8.360 nan 0.000 0.491 29 N N -1.013 117.660 118.700 -0.045 0.000 2.412 29 N HA 0.010 4.795 4.740 0.075 0.000 0.184 29 N C -0.345 175.113 175.510 -0.088 0.000 1.101 29 N CA 0.231 53.234 53.050 -0.078 0.000 0.881 29 N CB 0.188 38.638 38.487 -0.062 0.000 0.969 29 N HN 0.101 nan 8.380 nan 0.000 0.459 30 c N 0.799 119.372 118.600 -0.044 0.000 2.595 30 c HA 0.623 5.238 4.570 0.075 0.000 0.338 30 c C 0.291 174.378 174.090 -0.005 0.000 1.219 30 c CA -0.995 55.319 56.329 -0.024 0.000 1.811 30 c CB 1.765 44.292 42.510 0.028 0.000 2.313 30 c HN 0.405 nan 8.230 nan 0.000 0.499 31 E N -0.229 119.979 120.200 0.012 0.000 2.429 31 E HA 0.753 5.148 4.350 0.075 0.000 0.276 31 E C -1.261 175.379 176.600 0.066 0.000 0.953 31 E CA -0.394 56.032 56.400 0.043 0.000 0.787 31 E CB 2.096 31.840 29.700 0.073 0.000 1.307 31 E HN 0.571 nan 8.360 nan 0.000 0.458 32 T N -0.348 114.262 114.554 0.094 0.000 2.841 32 T HA 0.671 5.066 4.350 0.075 0.000 0.296 32 T C -0.017 174.764 174.700 0.134 0.000 1.166 32 T CA 0.560 62.734 62.100 0.123 0.000 1.007 32 T CB 1.118 70.030 68.868 0.073 0.000 1.253 32 T HN 1.385 nan 8.240 nan 0.000 0.511 33 G N 0.365 109.247 108.800 0.137 0.000 2.741 33 G HA2 0.340 4.345 3.960 0.075 0.000 0.222 33 G HA3 0.340 4.345 3.960 0.075 0.000 0.222 33 G C 0.896 175.860 174.900 0.106 0.000 1.364 33 G CA 0.347 45.505 45.100 0.097 0.000 0.866 33 G HN 2.334 nan 8.290 nan 0.000 0.555 34 G N -1.284 107.544 108.800 0.047 0.000 2.634 34 G HA2 -0.082 3.923 3.960 0.075 0.000 0.309 34 G HA3 -0.082 3.923 3.960 0.075 0.000 0.309 34 G C 1.624 176.480 174.900 -0.073 0.000 1.265 34 G CA 1.847 46.950 45.100 0.005 0.000 0.998 34 G HN 2.217 nan 8.290 nan 0.000 0.551 35 S N 0.161 115.744 115.700 -0.195 0.000 2.469 35 S HA 0.066 4.581 4.470 0.075 0.000 0.238 35 S C 1.642 175.855 174.600 -0.645 0.000 0.998 35 S CA 1.986 59.907 58.200 -0.464 0.000 0.957 35 S CB -0.216 62.565 63.200 -0.699 0.000 0.764 35 S HN 0.435 nan 8.310 nan 0.000 0.514 36 F N 1.193 121.100 119.950 -0.072 0.000 2.695 36 F HA 0.332 4.903 4.527 0.074 0.000 0.303 36 F C 1.847 177.646 175.800 -0.002 0.000 1.091 36 F CA -0.010 57.959 58.000 -0.051 0.000 1.300 36 F CB -0.367 38.609 39.000 -0.041 0.000 1.071 36 F HN 0.288 nan 8.300 nan 0.000 0.578 37 G N 1.914 110.770 108.800 0.092 0.000 2.611 37 G HA2 -0.446 3.559 3.960 0.075 0.000 0.301 37 G HA3 -0.446 3.559 3.960 0.075 0.000 0.301 37 G C 0.524 175.496 174.900 0.120 0.000 1.233 37 G CA 0.771 45.920 45.100 0.082 0.000 0.993 37 G HN 0.421 nan 8.290 nan 0.000 0.553 38 D N 0.496 120.969 120.400 0.123 0.000 2.342 38 D HA 0.407 5.092 4.640 0.075 0.000 0.221 38 D C 1.111 177.534 176.300 0.205 0.000 1.101 38 D CA 0.713 54.784 54.000 0.119 0.000 0.837 38 D CB 0.111 40.965 40.800 0.089 0.000 0.938 38 D HN 0.417 nan 8.370 nan 0.000 0.508 39 S N -0.219 115.642 115.700 0.268 0.000 2.645 39 S HA 0.459 4.974 4.470 0.075 0.000 0.266 39 S C 0.353 175.151 174.600 0.331 0.000 1.258 39 S CA -0.567 57.857 58.200 0.373 0.000 0.990 39 S CB 0.908 64.291 63.200 0.305 0.000 0.967 39 S HN 0.175 nan 8.310 nan 0.000 0.556 40 I N 1.735 122.559 120.570 0.423 0.000 2.389 40 I HA 0.264 4.479 4.170 0.075 0.000 0.288 40 I C -0.652 175.608 176.117 0.238 0.000 0.999 40 I CA -0.429 61.062 61.300 0.318 0.000 1.129 40 I CB 1.316 39.565 38.000 0.416 0.000 1.288 40 I HN 0.614 nan 8.210 nan 0.000 0.444 41 H N 5.670 124.661 119.070 -0.132 0.000 2.511 41 H HA 0.526 5.127 4.556 0.075 0.000 0.328 41 H C -1.333 173.898 175.328 -0.162 0.000 1.044 41 H CA -0.330 55.510 56.048 -0.348 0.000 1.212 41 H CB 1.095 30.156 29.762 -1.169 0.000 1.428 41 H HN 0.607 nan 8.280 nan 0.000 0.483 42 c N 5.858 124.262 118.600 -0.327 0.000 2.408 42 c HA 0.533 5.148 4.570 0.075 0.000 0.321 42 c C -0.012 173.881 174.090 -0.330 0.000 1.245 42 c CA -0.940 55.264 56.329 -0.207 0.000 1.523 42 c CB 0.715 43.257 42.510 0.055 0.000 2.178 42 c HN 0.858 nan 8.230 nan 0.000 0.488 43 R N 1.173 121.477 120.500 -0.327 0.000 2.428 43 R HA 0.607 4.992 4.340 0.075 0.000 0.294 43 R C 0.743 176.900 176.300 -0.238 0.000 1.000 43 R CA -0.046 55.834 56.100 -0.367 0.000 0.960 43 R CB 1.264 31.163 30.300 -0.667 0.000 1.076 43 R HN 0.940 nan 8.270 nan 0.000 0.475 44 G N 0.874 109.558 108.800 -0.194 0.000 2.945 44 G HA2 0.112 4.117 3.960 0.075 0.000 0.156 44 G HA3 0.112 4.117 3.960 0.075 0.000 0.156 44 G C -0.443 174.399 174.900 -0.096 0.000 1.375 44 G CA -0.505 44.517 45.100 -0.130 0.000 1.039 44 G HN 0.732 nan 8.290 nan 0.000 0.586 45 H N -0.263 118.830 119.070 0.039 0.000 2.679 45 H HA 0.520 5.122 4.556 0.076 0.000 0.369 45 H C 0.461 175.855 175.328 0.110 0.000 1.178 45 H CA -0.167 55.919 56.048 0.063 0.000 1.419 45 H CB 0.185 29.951 29.762 0.006 0.000 1.458 45 H HN 0.501 nan 8.280 nan 0.000 0.605 46 A N 0.960 123.858 122.820 0.130 0.000 2.483 46 A HA 0.499 4.864 4.320 0.075 0.000 0.238 46 A C 0.098 177.612 177.584 -0.116 0.000 1.070 46 A CA 0.313 52.250 52.037 -0.166 0.000 0.770 46 A CB -0.452 18.439 19.000 -0.181 0.000 1.008 46 A HN 1.099 nan 8.150 nan 0.000 0.497 47 A N 1.585 124.246 122.820 -0.265 0.000 2.513 47 A HA 0.718 5.082 4.320 0.075 0.000 0.296 47 A C 0.683 178.096 177.584 -0.284 0.000 1.052 47 A CA 0.423 52.335 52.037 -0.209 0.000 0.714 47 A CB 0.377 19.254 19.000 -0.206 0.000 1.279 47 A HN 2.875 nan 8.150 nan 0.000 0.397 48 G N 1.831 110.452 108.800 -0.298 0.000 2.611 48 G HA2 -0.295 3.710 3.960 0.075 0.000 0.301 48 G HA3 -0.295 3.710 3.960 0.075 0.000 0.301 48 G C 0.481 175.304 174.900 -0.129 0.000 1.233 48 G CA 1.286 46.201 45.100 -0.309 0.000 0.993 48 G HN 1.338 nan 8.290 nan 0.000 0.553 49 D N -1.107 119.256 120.400 -0.061 0.000 2.388 49 D HA 0.466 5.151 4.640 0.075 0.000 0.221 49 D C 0.417 176.715 176.300 -0.004 0.000 1.133 49 D CA 0.357 54.347 54.000 -0.016 0.000 0.831 49 D CB 0.089 40.923 40.800 0.056 0.000 0.962 49 D HN 0.413 nan 8.370 nan 0.000 0.502 50 Y N -1.018 119.119 120.300 -0.271 0.000 2.966 50 Y HA 0.439 5.040 4.550 0.086 0.000 0.235 50 Y C -1.438 174.095 175.900 -0.611 0.000 2.373 50 Y CA -0.759 57.162 58.100 -0.297 0.000 0.920 50 Y CB 0.664 39.094 38.460 -0.050 0.000 1.791 50 Y HN -0.249 nan 8.280 nan 0.000 0.441 51 Y N -0.248 119.774 120.300 -0.463 0.000 2.638 51 Y HA 0.676 5.269 4.550 0.072 0.000 0.335 51 Y C -0.207 175.586 175.900 -0.178 0.000 1.155 51 Y CA -1.277 56.576 58.100 -0.411 0.000 1.046 51 Y CB 1.090 39.203 38.460 -0.578 0.000 1.303 51 Y HN 0.551 nan 8.280 nan 0.000 0.460 52 A N 1.219 123.911 122.820 -0.214 0.000 2.386 52 A HA 0.637 5.002 4.320 0.075 0.000 0.248 52 A C -1.256 176.283 177.584 -0.075 0.000 1.082 52 A CA 0.069 51.952 52.037 -0.258 0.000 0.789 52 A CB -0.200 18.436 19.000 -0.607 0.000 1.025 52 A HN 0.868 nan 8.150 nan 0.000 0.490 53 Y N -2.837 117.365 120.300 -0.164 0.000 2.750 53 Y HA 0.701 5.290 4.550 0.066 0.000 0.335 53 Y C -0.610 175.164 175.900 -0.209 0.000 1.252 53 Y CA -0.857 57.114 58.100 -0.216 0.000 1.064 53 Y CB 0.645 38.987 38.460 -0.197 0.000 1.321 53 Y HN 1.161 nan 8.280 nan 0.000 0.451 54 A N 0.721 123.482 122.820 -0.099 0.000 2.435 54 A HA 0.856 5.221 4.320 0.075 0.000 0.304 54 A C -1.322 176.132 177.584 -0.216 0.000 1.064 54 A CA -0.768 51.146 52.037 -0.206 0.000 0.727 54 A CB 1.719 20.647 19.000 -0.120 0.000 1.284 54 A HN 0.797 nan 8.150 nan 0.000 0.415 55 T N 1.565 115.943 114.554 -0.294 0.000 2.848 55 T HA 0.622 5.017 4.350 0.075 0.000 0.285 55 T C -1.318 173.064 174.700 -0.529 0.000 0.995 55 T CA 0.037 62.012 62.100 -0.208 0.000 0.970 55 T CB 0.406 69.379 68.868 0.176 0.000 0.976 55 T HN 0.337 nan 8.240 nan 0.000 0.441 56 F N 1.557 121.578 119.950 0.118 0.000 2.444 56 F HA 0.642 5.218 4.527 0.082 0.000 0.342 56 F C 0.928 176.673 175.800 -0.091 0.000 1.121 56 F CA -0.860 57.111 58.000 -0.048 0.000 0.997 56 F CB 1.545 40.481 39.000 -0.106 0.000 1.130 56 F HN 0.678 nan 8.300 nan 0.000 0.454 57 G N 2.208 110.969 108.800 -0.064 0.000 2.412 57 G HA2 0.647 4.652 3.960 0.075 0.000 0.318 57 G HA3 0.647 4.652 3.960 0.075 0.000 0.318 57 G C -1.562 173.126 174.900 -0.354 0.000 1.146 57 G CA -0.326 44.753 45.100 -0.035 0.000 0.882 57 G HN 0.379 nan 8.290 nan 0.000 0.501 58 F N -0.930 119.101 119.950 0.134 0.000 2.593 58 F HA 0.355 4.926 4.527 0.075 0.000 0.320 58 F C 1.801 177.673 175.800 0.120 0.000 1.060 58 F CA -0.454 57.609 58.000 0.105 0.000 0.940 58 F CB 2.212 41.260 39.000 0.080 0.000 1.268 58 F HN 0.565 nan 8.300 nan 0.000 0.475 59 T N -2.616 112.105 114.554 0.277 0.000 2.881 59 T HA 0.065 4.460 4.350 0.075 0.000 0.270 59 T C 0.531 175.357 174.700 0.210 0.000 1.068 59 T CA 1.168 63.407 62.100 0.232 0.000 1.131 59 T CB -0.355 68.647 68.868 0.223 0.000 0.871 59 T HN 0.627 nan 8.240 nan 0.000 0.479 60 S N -0.998 114.831 115.700 0.216 0.000 2.661 60 S HA 0.720 5.235 4.470 0.075 0.000 0.268 60 S C 0.721 175.395 174.600 0.124 0.000 1.162 60 S CA -0.474 57.816 58.200 0.150 0.000 0.817 60 S CB 1.032 64.299 63.200 0.112 0.000 1.141 60 S HN 0.323 nan 8.310 nan 0.000 0.477 61 A N 0.084 122.948 122.820 0.074 0.000 2.208 61 A HA 0.680 5.045 4.320 0.075 0.000 0.209 61 A C 1.270 178.848 177.584 -0.010 0.000 1.161 61 A CA 0.596 52.650 52.037 0.029 0.000 0.782 61 A CB -1.304 17.714 19.000 0.030 0.000 0.816 61 A HN 1.597 nan 8.150 nan 0.000 0.477 62 A N -0.684 122.142 122.820 0.009 0.000 2.507 62 A HA 0.447 4.812 4.320 0.075 0.000 0.235 62 A C 1.533 179.088 177.584 -0.048 0.000 1.070 62 A CA 0.343 52.377 52.037 -0.006 0.000 0.768 62 A CB 0.041 19.054 19.000 0.021 0.000 1.011 62 A HN 1.202 nan 8.150 nan 0.000 0.502 63 A N 1.014 123.804 122.820 -0.049 0.000 2.172 63 A HA -0.012 4.353 4.320 0.075 0.000 0.216 63 A C 1.018 178.566 177.584 -0.060 0.000 1.154 63 A CA 1.593 53.584 52.037 -0.076 0.000 0.701 63 A CB -0.333 18.636 19.000 -0.053 0.000 0.789 63 A HN 0.862 nan 8.150 nan 0.000 0.465 64 D N -0.695 119.693 120.400 -0.019 0.000 2.559 64 D HA 0.462 5.147 4.640 0.075 0.000 0.234 64 D C 0.320 176.653 176.300 0.055 0.000 1.226 64 D CA 0.279 54.287 54.000 0.013 0.000 0.830 64 D CB -0.521 40.292 40.800 0.022 0.000 1.028 64 D HN 0.265 nan 8.370 nan 0.000 0.492 65 A N 0.595 123.447 122.820 0.054 0.000 2.313 65 A HA 0.502 4.867 4.320 0.075 0.000 0.261 65 A C 0.259 178.010 177.584 0.279 0.000 1.090 65 A CA -0.331 51.801 52.037 0.158 0.000 0.807 65 A CB 0.684 19.783 19.000 0.166 0.000 1.055 65 A HN 0.168 nan 8.150 nan 0.000 0.492 66 K N 0.110 120.689 120.400 0.298 0.000 2.267 66 K HA 0.518 4.883 4.320 0.075 0.000 0.246 66 K C -1.157 175.459 176.600 0.027 0.000 0.954 66 K CA -0.875 55.533 56.287 0.201 0.000 0.824 66 K CB 2.121 34.687 32.500 0.108 0.000 1.167 66 K HN 0.377 nan 8.250 nan 0.000 0.431 67 V N 3.156 122.942 119.914 -0.214 0.000 2.485 67 V HA -0.063 4.102 4.120 0.075 0.000 0.287 67 V C 0.422 176.305 176.094 -0.352 0.000 1.022 67 V CA 0.649 62.631 62.300 -0.530 0.000 1.067 67 V CB 0.298 31.822 31.823 -0.499 0.000 0.967 67 V HN 0.933 nan 8.190 nan 0.000 0.479 68 D N 1.748 122.053 120.400 -0.157 0.000 2.500 68 D HA 0.126 4.811 4.640 0.075 0.000 0.217 68 D C 0.346 176.967 176.300 0.534 0.000 1.159 68 D CA 0.305 54.360 54.000 0.092 0.000 0.828 68 D CB 0.598 41.467 40.800 0.115 0.000 1.039 68 D HN 0.586 nan 8.370 nan 0.000 0.512 69 S N -0.985 114.966 115.700 0.419 0.000 2.535 69 S HA 0.620 5.134 4.470 0.075 0.000 0.272 69 S C -1.346 173.399 174.600 0.242 0.000 1.149 69 S CA -0.977 57.530 58.200 0.512 0.000 0.888 69 S CB 2.172 65.582 63.200 0.350 0.000 1.110 69 S HN 0.015 nan 8.310 nan 0.000 0.463 70 K N 1.717 122.288 120.400 0.285 0.000 2.443 70 K HA 0.753 5.118 4.320 0.075 0.000 0.252 70 K C -1.199 175.576 176.600 0.292 0.000 0.933 70 K CA -0.667 55.705 56.287 0.142 0.000 0.792 70 K CB 2.309 34.772 32.500 -0.063 0.000 1.185 70 K HN 0.647 nan 8.250 nan 0.000 0.425 71 S N 1.890 117.713 115.700 0.205 0.000 2.549 71 S HA 0.491 5.006 4.470 0.075 0.000 0.280 71 S C -1.546 173.078 174.600 0.040 0.000 1.109 71 S CA -0.919 57.408 58.200 0.211 0.000 0.905 71 S CB 1.913 65.213 63.200 0.167 0.000 1.081 71 S HN 0.624 nan 8.310 nan 0.000 0.477 72 Q N 0.334 120.088 119.800 -0.077 0.000 2.472 72 Q HA 0.659 5.043 4.340 0.075 0.000 0.281 72 Q C -1.885 173.829 176.000 -0.477 0.000 0.997 72 Q CA -0.743 54.757 55.803 -0.506 0.000 0.828 72 Q CB 1.198 29.305 28.738 -1.050 0.000 1.443 72 Q HN 0.513 nan 8.270 nan 0.000 0.390 73 E N 1.032 120.747 120.200 -0.808 0.000 2.256 73 E HA 0.404 4.799 4.350 0.075 0.000 0.268 73 E C -1.063 175.294 176.600 -0.405 0.000 0.877 73 E CA -0.929 55.119 56.400 -0.587 0.000 0.757 73 E CB 1.552 30.928 29.700 -0.539 0.000 1.183 73 E HN 0.742 nan 8.360 nan 0.000 0.418 74 K N 1.098 121.406 120.400 -0.152 0.000 3.341 74 K HA -0.226 4.139 4.320 0.075 0.000 0.305 74 K C 0.709 177.332 176.600 0.038 0.000 1.270 74 K CA 0.506 56.791 56.287 -0.004 0.000 0.897 74 K CB -1.113 31.317 32.500 -0.117 0.000 1.264 74 K HN 0.555 nan 8.250 nan 0.000 0.468 75 L N -0.166 121.007 121.223 -0.084 0.000 2.357 75 L HA 0.195 4.580 4.340 0.075 0.000 0.211 75 L C 0.780 177.629 176.870 -0.034 0.000 1.075 75 L CA 0.245 55.051 54.840 -0.058 0.000 0.830 75 L CB 0.199 42.141 42.059 -0.196 0.000 0.996 75 L HN 0.093 nan 8.230 nan 0.000 0.467 76 L N 0.244 121.406 121.223 -0.102 0.000 2.317 76 L HA 0.614 4.999 4.340 0.075 0.000 0.281 76 L C -0.141 176.549 176.870 -0.300 0.000 1.024 76 L CA -0.484 54.281 54.840 -0.125 0.000 0.810 76 L CB 1.689 43.684 42.059 -0.106 0.000 1.240 76 L HN -0.067 nan 8.230 nan 0.000 0.427 77 A N 4.458 127.055 122.820 -0.372 0.000 2.325 77 A HA 0.845 5.210 4.320 0.075 0.000 0.333 77 A C -2.437 174.850 177.584 -0.495 0.000 1.155 77 A CA -1.497 50.069 52.037 -0.785 0.000 0.814 77 A CB 0.713 19.418 19.000 -0.491 0.000 1.206 77 A HN 0.476 nan 8.150 nan 0.000 0.482 78 P HA 0.122 nan 4.420 nan 0.000 0.275 78 P C 0.714 177.933 177.300 -0.135 0.000 1.228 78 P CA 0.019 63.005 63.100 -0.190 0.000 0.786 78 P CB 1.297 32.966 31.700 -0.052 0.000 0.927 79 S N 1.772 117.438 115.700 -0.057 0.000 2.395 79 S HA 0.120 4.635 4.470 0.075 0.000 0.225 79 S C 1.014 175.603 174.600 -0.018 0.000 1.027 79 S CA 0.599 58.777 58.200 -0.037 0.000 0.965 79 S CB -0.309 62.883 63.200 -0.013 0.000 0.812 79 S HN 0.692 nan 8.310 nan 0.000 0.482 80 A N 2.185 125.005 122.820 0.001 0.000 3.005 80 A HA 0.553 4.918 4.320 0.075 0.000 0.308 80 A C -3.140 174.466 177.584 0.036 0.000 1.173 80 A CA -1.264 50.783 52.037 0.016 0.000 0.796 80 A CB 0.719 19.730 19.000 0.018 0.000 1.325 80 A HN 0.304 nan 8.150 nan 0.000 0.467 81 P HA 0.240 nan 4.420 nan 0.000 0.276 81 P C 0.440 177.787 177.300 0.078 0.000 1.243 81 P CA 0.419 63.571 63.100 0.087 0.000 0.768 81 P CB 1.167 32.942 31.700 0.126 0.000 0.856 82 T N -0.432 114.170 114.554 0.079 0.000 3.328 82 T HA 0.135 4.530 4.350 0.075 0.000 0.305 82 T C 0.376 175.119 174.700 0.072 0.000 0.939 82 T CA -0.345 61.795 62.100 0.067 0.000 0.950 82 T CB -0.443 68.457 68.868 0.052 0.000 1.182 82 T HN 0.133 nan 8.240 nan 0.000 0.545 83 L N 4.135 125.410 121.223 0.086 0.000 2.483 83 L HA 0.574 4.959 4.340 0.075 0.000 0.276 83 L C 0.219 177.139 176.870 0.084 0.000 1.213 83 L CA 1.147 56.040 54.840 0.090 0.000 0.843 83 L CB 0.609 42.724 42.059 0.093 0.000 1.107 83 L HN 0.593 nan 8.230 nan 0.000 0.487 84 T N 1.442 116.049 114.554 0.088 0.000 2.841 84 T HA 0.327 4.722 4.350 0.075 0.000 0.296 84 T C 0.520 175.277 174.700 0.095 0.000 1.166 84 T CA -0.385 61.760 62.100 0.075 0.000 1.007 84 T CB 0.704 69.609 68.868 0.062 0.000 1.253 84 T HN 0.576 nan 8.240 nan 0.000 0.511 85 L N 1.591 122.857 121.223 0.071 0.000 2.083 85 L HA 0.180 4.565 4.340 0.075 0.000 0.209 85 L C 2.751 179.701 176.870 0.134 0.000 1.083 85 L CA 2.593 57.486 54.840 0.088 0.000 0.752 85 L CB -1.403 40.681 42.059 0.041 0.000 0.899 85 L HN 0.946 nan 8.230 nan 0.000 0.433 86 A N -0.293 122.579 122.820 0.086 0.000 1.873 86 A HA -0.279 4.086 4.320 0.075 0.000 0.218 86 A C 2.342 179.967 177.584 0.068 0.000 1.193 86 A CA 2.286 54.362 52.037 0.066 0.000 0.629 86 A CB -0.579 18.448 19.000 0.045 0.000 0.826 86 A HN 0.537 nan 8.150 nan 0.000 0.447 87 K N -1.721 118.726 120.400 0.078 0.000 2.097 87 K HA -0.099 4.266 4.320 0.075 0.000 0.205 87 K C 1.809 178.447 176.600 0.063 0.000 1.050 87 K CA 1.461 57.785 56.287 0.061 0.000 0.938 87 K CB -0.350 32.190 32.500 0.067 0.000 0.718 87 K HN 0.512 nan 8.250 nan 0.000 0.442 88 F N 2.910 122.847 119.950 -0.022 0.000 2.126 88 F HA -0.195 4.375 4.527 0.071 0.000 0.299 88 F C 1.620 177.385 175.800 -0.058 0.000 1.096 88 F CA 1.420 59.395 58.000 -0.042 0.000 1.255 88 F CB -0.128 38.846 39.000 -0.042 0.000 0.997 88 F HN 0.025 nan 8.300 nan 0.000 0.479 89 N N 0.377 119.088 118.700 0.019 0.000 2.459 89 N HA -0.128 4.657 4.740 0.075 0.000 0.181 89 N C 1.494 176.917 175.510 -0.144 0.000 1.046 89 N CA 0.999 54.004 53.050 -0.076 0.000 0.904 89 N CB -0.299 38.213 38.487 0.041 0.000 0.964 89 N HN 0.559 nan 8.380 nan 0.000 0.444 90 Q N -0.083 119.646 119.800 -0.119 0.000 2.424 90 Q HA 0.130 4.515 4.340 0.075 0.000 0.204 90 Q C 0.044 175.951 176.000 -0.154 0.000 0.933 90 Q CA 0.083 55.822 55.803 -0.106 0.000 0.929 90 Q CB 0.631 29.335 28.738 -0.057 0.000 1.037 90 Q HN 0.023 nan 8.270 nan 0.000 0.511 91 V N 2.186 121.955 119.914 -0.242 0.000 2.572 91 V HA 0.114 4.279 4.120 0.075 0.000 0.291 91 V C 0.389 176.302 176.094 -0.302 0.000 1.039 91 V CA 0.110 62.247 62.300 -0.272 0.000 1.055 91 V CB 0.898 32.498 31.823 -0.370 0.000 0.969 91 V HN 0.275 nan 8.190 nan 0.000 0.482 92 T N 1.676 116.089 114.554 -0.234 0.000 2.893 92 T HA 0.635 5.030 4.350 0.075 0.000 0.291 92 T C -0.521 174.040 174.700 -0.232 0.000 1.028 92 T CA -0.787 61.179 62.100 -0.224 0.000 0.995 92 T CB 1.573 70.349 68.868 -0.153 0.000 1.051 92 T HN 0.248 nan 8.240 nan 0.000 0.470 93 V N 2.476 122.241 119.914 -0.248 0.000 2.788 93 V HA 0.412 4.577 4.120 0.075 0.000 0.307 93 V C 1.786 177.779 176.094 -0.168 0.000 1.069 93 V CA 1.826 63.976 62.300 -0.251 0.000 1.173 93 V CB 0.287 31.969 31.823 -0.235 0.000 0.925 93 V HN 1.540 nan 8.190 nan 0.000 0.492 94 G N 3.728 112.439 108.800 -0.150 0.000 2.213 94 G HA2 -0.223 3.782 3.960 0.075 0.000 0.226 94 G HA3 -0.223 3.782 3.960 0.075 0.000 0.226 94 G C 0.195 175.065 174.900 -0.049 0.000 0.992 94 G CA 0.105 45.155 45.100 -0.082 0.000 0.632 94 G HN 0.524 nan 8.290 nan 0.000 0.511 95 M N 2.335 121.897 119.600 -0.063 0.000 2.240 95 M HA 0.395 4.920 4.480 0.075 0.000 0.333 95 M C 1.545 177.893 176.300 0.079 0.000 1.110 95 M CA 0.742 56.036 55.300 -0.009 0.000 1.173 95 M CB 0.638 33.223 32.600 -0.026 0.000 1.458 95 M HN 0.463 nan 8.290 nan 0.000 0.458 96 T N -1.124 113.481 114.554 0.085 0.000 2.816 96 T HA 0.234 4.629 4.350 0.075 0.000 0.282 96 T C 0.981 175.781 174.700 0.166 0.000 0.993 96 T CA -0.702 61.467 62.100 0.115 0.000 0.994 96 T CB 1.040 69.935 68.868 0.045 0.000 1.025 96 T HN 0.797 nan 8.240 nan 0.000 0.529 97 R N 0.318 120.847 120.500 0.048 0.000 2.091 97 R HA -0.109 4.276 4.340 0.075 0.000 0.238 97 R C 2.494 178.787 176.300 -0.011 0.000 1.136 97 R CA 1.548 57.576 56.100 -0.120 0.000 0.959 97 R CB -1.054 28.999 30.300 -0.412 0.000 0.856 97 R HN 0.828 nan 8.270 nan 0.000 0.437 98 A N 0.770 123.585 122.820 -0.009 0.000 1.902 98 A HA -0.218 4.146 4.320 0.075 0.000 0.217 98 A C 2.066 179.665 177.584 0.025 0.000 1.181 98 A CA 1.522 53.562 52.037 0.005 0.000 0.623 98 A CB -0.469 18.532 19.000 0.001 0.000 0.818 98 A HN 0.520 nan 8.150 nan 0.000 0.443 99 Q N -0.601 119.220 119.800 0.035 0.000 2.079 99 Q HA -0.102 4.282 4.340 0.075 0.000 0.200 99 Q C 2.161 178.184 176.000 0.038 0.000 0.974 99 Q CA 1.559 57.379 55.803 0.029 0.000 0.840 99 Q CB -0.347 28.404 28.738 0.021 0.000 0.898 99 Q HN 0.495 nan 8.270 nan 0.000 0.430 100 V N 1.250 121.213 119.914 0.081 0.000 2.295 100 V HA -0.260 3.905 4.120 0.075 0.000 0.246 100 V C 2.169 178.310 176.094 0.079 0.000 1.049 100 V CA 1.578 63.933 62.300 0.092 0.000 1.024 100 V CB -0.481 31.484 31.823 0.236 0.000 0.648 100 V HN 0.355 nan 8.190 nan 0.000 0.447 101 L N -0.008 121.262 121.223 0.077 0.000 2.141 101 L HA -0.111 4.274 4.340 0.075 0.000 0.209 101 L C 2.654 179.550 176.870 0.042 0.000 1.094 101 L CA 1.283 56.159 54.840 0.060 0.000 0.763 101 L CB -0.743 41.342 42.059 0.044 0.000 0.908 101 L HN 0.363 nan 8.230 nan 0.000 0.437 102 A N -0.387 122.452 122.820 0.032 0.000 1.969 102 A HA -0.149 4.216 4.320 0.075 0.000 0.218 102 A C 2.346 179.942 177.584 0.020 0.000 1.169 102 A CA 2.122 54.173 52.037 0.022 0.000 0.635 102 A CB -0.625 18.384 19.000 0.015 0.000 0.810 102 A HN 0.370 nan 8.150 nan 0.000 0.445 103 T N -0.457 114.108 114.554 0.019 0.000 2.809 103 T HA -0.036 4.359 4.350 0.075 0.000 0.260 103 T C 1.832 176.547 174.700 0.024 0.000 1.039 103 T CA 1.695 63.801 62.100 0.010 0.000 1.141 103 T CB -0.436 68.424 68.868 -0.013 0.000 0.869 103 T HN 0.612 nan 8.240 nan 0.000 0.437 104 V N -1.089 118.849 119.914 0.040 0.000 3.608 104 V HA 0.602 4.766 4.120 0.075 0.000 0.269 104 V C 0.845 176.975 176.094 0.061 0.000 1.245 104 V CA 0.248 62.584 62.300 0.059 0.000 1.138 104 V CB -0.999 30.872 31.823 0.080 0.000 0.841 104 V HN 0.603 nan 8.190 nan 0.000 0.451 105 G N 0.464 109.295 108.800 0.051 0.000 3.233 105 G HA2 -0.104 3.901 3.960 0.075 0.000 0.686 105 G HA3 -0.104 3.901 3.960 0.075 0.000 0.686 105 G C -0.206 174.724 174.900 0.051 0.000 1.153 105 G CA -0.008 45.121 45.100 0.049 0.000 0.853 105 G HN 0.128 nan 8.290 nan 0.000 0.582 106 Q N 0.652 120.477 119.800 0.041 0.000 2.297 106 Q HA -0.060 4.325 4.340 0.075 0.000 0.208 106 Q C 2.153 178.178 176.000 0.042 0.000 0.981 106 Q CA 1.875 57.701 55.803 0.039 0.000 0.876 106 Q CB 0.098 28.853 28.738 0.029 0.000 0.921 106 Q HN 1.226 nan 8.270 nan 0.000 0.446 107 G N -0.747 108.079 108.800 0.043 0.000 3.575 107 G HA2 0.142 4.147 3.960 0.075 0.000 0.273 107 G HA3 0.142 4.147 3.960 0.075 0.000 0.273 107 G C 0.787 175.721 174.900 0.056 0.000 1.053 107 G CA -0.210 44.914 45.100 0.040 0.000 0.803 107 G HN 0.120 nan 8.290 nan 0.000 0.528 108 S N -0.330 115.416 115.700 0.076 0.000 2.548 108 S HA 0.143 4.658 4.470 0.075 0.000 0.215 108 S C 0.664 175.350 174.600 0.143 0.000 0.976 108 S CA -0.097 58.169 58.200 0.109 0.000 0.908 108 S CB 0.137 63.395 63.200 0.096 0.000 0.781 108 S HN 0.438 nan 8.310 nan 0.000 0.519 109 c N 1.542 120.214 118.600 0.119 0.000 2.779 109 c HA 0.842 5.457 4.570 0.075 0.000 0.314 109 c C 0.436 174.609 174.090 0.138 0.000 1.231 109 c CA -1.033 55.375 56.329 0.132 0.000 1.652 109 c CB 1.498 44.083 42.510 0.126 0.000 2.198 109 c HN 0.469 nan 8.230 nan 0.000 0.483 110 T N -1.805 112.852 114.554 0.172 0.000 2.901 110 T HA 0.585 4.980 4.350 0.075 0.000 0.293 110 T C -0.639 174.179 174.700 0.197 0.000 1.084 110 T CA -0.363 61.825 62.100 0.147 0.000 1.008 110 T CB 1.250 70.178 68.868 0.101 0.000 1.170 110 T HN 0.557 nan 8.240 nan 0.000 0.509 111 T N 2.488 117.167 114.554 0.208 0.000 2.761 111 T HA 0.139 4.534 4.350 0.075 0.000 0.296 111 T C 0.035 174.927 174.700 0.320 0.000 0.934 111 T CA -0.495 61.775 62.100 0.284 0.000 1.091 111 T CB 0.437 69.492 68.868 0.312 0.000 0.896 111 T HN 0.667 nan 8.240 nan 0.000 0.515 112 W N 4.222 125.610 121.300 0.147 0.000 2.488 112 W HA 0.172 4.861 4.660 0.048 0.000 0.304 112 W C 0.590 177.174 176.519 0.109 0.000 1.175 112 W CA 0.482 57.877 57.345 0.084 0.000 1.365 112 W CB -0.424 29.084 29.460 0.080 0.000 1.131 112 W HN 0.612 nan 8.180 nan 0.000 0.520 113 S N -0.125 115.781 115.700 0.343 0.000 2.541 113 S HA 0.538 5.053 4.470 0.075 0.000 0.271 113 S C -1.310 173.440 174.600 0.248 0.000 1.133 113 S CA -0.861 57.472 58.200 0.222 0.000 0.876 113 S CB 2.756 65.954 63.200 -0.003 0.000 1.105 113 S HN 0.162 nan 8.310 nan 0.000 0.470 114 E N 1.288 121.666 120.200 0.298 0.000 2.263 114 E HA 0.516 4.910 4.350 0.075 0.000 0.268 114 E C -2.127 174.634 176.600 0.268 0.000 0.884 114 E CA -0.725 55.820 56.400 0.242 0.000 0.766 114 E CB 1.744 31.665 29.700 0.369 0.000 1.196 114 E HN 0.778 nan 8.360 nan 0.000 0.416 115 Y N 3.976 124.180 120.300 -0.159 0.000 2.457 115 Y HA 0.438 5.035 4.550 0.078 0.000 0.343 115 Y C -1.938 173.708 175.900 -0.423 0.000 0.994 115 Y CA -0.885 57.140 58.100 -0.126 0.000 1.031 115 Y CB 1.415 39.864 38.460 -0.019 0.000 1.246 115 Y HN 0.519 nan 8.280 nan 0.000 0.449 116 Y N 7.722 127.798 120.300 -0.374 0.000 2.721 116 Y HA 0.299 4.896 4.550 0.079 0.000 0.328 116 Y C -1.827 173.692 175.900 -0.636 0.000 1.003 116 Y CA -2.266 55.590 58.100 -0.407 0.000 1.275 116 Y CB 1.002 39.398 38.460 -0.106 0.000 1.097 116 Y HN 0.518 nan 8.280 nan 0.000 0.514 117 P HA -0.124 nan 4.420 nan 0.000 0.225 117 P C 0.741 177.974 177.300 -0.111 0.000 1.148 117 P CA 1.182 63.947 63.100 -0.558 0.000 0.779 117 P CB 0.515 31.987 31.700 -0.381 0.000 0.780 118 A N -1.877 120.916 122.820 -0.045 0.000 2.564 118 A HA 0.177 4.542 4.320 0.075 0.000 0.279 118 A C 0.203 177.814 177.584 0.045 0.000 1.232 118 A CA -0.685 51.362 52.037 0.016 0.000 0.950 118 A CB -0.999 17.997 19.000 -0.008 0.000 1.138 118 A HN 0.034 nan 8.150 nan 0.000 0.526 119 Y N 2.058 122.360 120.300 0.002 0.000 2.987 119 Y HA 0.014 4.609 4.550 0.075 0.000 0.339 119 Y C -0.524 175.378 175.900 0.003 0.000 1.272 119 Y CA 0.063 58.163 58.100 -0.001 0.000 1.562 119 Y CB 0.764 39.253 38.460 0.049 0.000 1.253 119 Y HN 0.299 nan 8.280 nan 0.000 0.604 120 P HA -0.090 nan 4.420 nan 0.000 0.230 120 P C 0.211 177.134 177.300 -0.628 0.000 1.158 120 P CA 0.613 62.998 63.100 -1.191 0.000 0.769 120 P CB 0.104 31.358 31.700 -0.743 0.000 0.807 121 S N 0.678 116.195 115.700 -0.306 0.000 2.572 121 S HA 0.126 4.641 4.470 0.075 0.000 0.279 121 S C 1.320 175.858 174.600 -0.104 0.000 1.341 121 S CA 0.229 58.327 58.200 -0.170 0.000 1.043 121 S CB 0.194 63.342 63.200 -0.087 0.000 0.887 121 S HN 0.292 nan 8.310 nan 0.000 0.516 122 T N 1.884 116.402 114.554 -0.059 0.000 3.107 122 T HA 0.440 4.835 4.350 0.075 0.000 0.249 122 T C 0.548 175.308 174.700 0.100 0.000 1.096 122 T CA 0.109 62.264 62.100 0.091 0.000 1.012 122 T CB -0.177 68.717 68.868 0.043 0.000 0.977 122 T HN 0.755 nan 8.240 nan 0.000 0.527 123 A N 0.687 123.524 122.820 0.028 0.000 2.440 123 A HA 0.578 4.943 4.320 0.075 0.000 0.251 123 A C 1.640 179.221 177.584 -0.005 0.000 1.089 123 A CA 0.152 52.194 52.037 0.009 0.000 0.779 123 A CB -0.853 18.144 19.000 -0.005 0.000 1.022 123 A HN 1.358 nan 8.150 nan 0.000 0.492 124 G N 0.824 109.614 108.800 -0.016 0.000 2.157 124 G HA2 -0.108 3.897 3.960 0.075 0.000 0.248 124 G HA3 -0.108 3.897 3.960 0.075 0.000 0.248 124 G C 0.528 175.370 174.900 -0.096 0.000 0.979 124 G CA 0.199 45.276 45.100 -0.039 0.000 0.650 124 G HN 2.080 nan 8.290 nan 0.000 0.529 125 V N 2.494 122.332 119.914 -0.127 0.000 2.644 125 V HA 0.468 4.633 4.120 0.075 0.000 0.305 125 V C 0.983 176.973 176.094 -0.173 0.000 1.053 125 V CA 1.495 63.606 62.300 -0.314 0.000 1.186 125 V CB 0.700 32.294 31.823 -0.381 0.000 0.895 125 V HN 1.198 nan 8.190 nan 0.000 0.490 126 T N 5.889 120.345 114.554 -0.163 0.000 2.823 126 T HA 0.678 5.073 4.350 0.075 0.000 0.279 126 T C -0.841 173.896 174.700 0.063 0.000 0.998 126 T CA -0.795 61.327 62.100 0.037 0.000 0.994 126 T CB 1.564 70.507 68.868 0.125 0.000 0.960 126 T HN 0.861 nan 8.240 nan 0.000 0.448 127 L N 1.885 123.221 121.223 0.188 0.000 2.410 127 L HA 0.774 5.159 4.340 0.075 0.000 0.270 127 L C -0.847 176.274 176.870 0.419 0.000 0.983 127 L CA -0.252 54.726 54.840 0.230 0.000 0.822 127 L CB 2.506 44.643 42.059 0.130 0.000 1.285 127 L HN 0.818 nan 8.230 nan 0.000 0.409 128 S N 4.910 120.848 115.700 0.397 0.000 2.473 128 S HA 0.749 5.264 4.470 0.075 0.000 0.307 128 S C -0.809 174.137 174.600 0.576 0.000 1.094 128 S CA -0.494 58.039 58.200 0.556 0.000 1.070 128 S CB 1.094 64.543 63.200 0.416 0.000 1.019 128 S HN 0.551 nan 8.310 nan 0.000 0.480 129 L N 2.166 123.779 121.223 0.650 0.000 2.334 129 L HA 0.584 4.969 4.340 0.075 0.000 0.273 129 L C -0.032 177.141 176.870 0.505 0.000 1.013 129 L CA -0.593 54.549 54.840 0.503 0.000 0.816 129 L CB 1.985 44.297 42.059 0.422 0.000 1.278 129 L HN 0.481 nan 8.230 nan 0.000 0.431 130 S N 0.847 116.727 115.700 0.300 0.000 2.437 130 S HA 0.549 5.064 4.470 0.075 0.000 0.305 130 S C -0.716 173.705 174.600 -0.299 0.000 1.109 130 S CA -0.556 57.641 58.200 -0.004 0.000 1.099 130 S CB 1.014 64.152 63.200 -0.103 0.000 1.004 130 S HN 0.547 nan 8.310 nan 0.000 0.475 131 c N 3.103 121.370 118.600 -0.556 0.000 2.614 131 c HA 0.807 5.422 4.570 0.075 0.000 0.320 131 c C -0.805 172.741 174.090 -0.905 0.000 1.200 131 c CA -0.924 55.124 56.329 -0.469 0.000 1.700 131 c CB 0.393 42.861 42.510 -0.070 0.000 2.275 131 c HN 0.833 nan 8.230 nan 0.000 0.492 132 F N 0.716 120.669 119.950 0.006 0.000 2.599 132 F HA 0.471 5.043 4.527 0.075 0.000 0.311 132 F C 0.175 175.992 175.800 0.027 0.000 1.076 132 F CA -0.721 57.274 58.000 -0.008 0.000 0.937 132 F CB 1.115 40.094 39.000 -0.035 0.000 1.282 132 F HN 0.651 nan 8.300 nan 0.000 0.460 133 D N 0.015 120.542 120.400 0.212 0.000 2.433 133 D HA 0.117 4.802 4.640 0.075 0.000 0.255 133 D C 1.254 177.642 176.300 0.147 0.000 1.226 133 D CA -0.524 53.563 54.000 0.145 0.000 1.015 133 D CB 0.299 41.163 40.800 0.108 0.000 1.091 133 D HN 0.367 nan 8.370 nan 0.000 0.527 134 V N 0.032 120.008 119.914 0.103 0.000 2.313 134 V HA -0.264 3.901 4.120 0.075 0.000 0.253 134 V C 0.901 177.045 176.094 0.084 0.000 1.070 134 V CA 3.006 65.356 62.300 0.084 0.000 1.057 134 V CB -0.722 31.138 31.823 0.062 0.000 0.653 134 V HN 0.804 nan 8.190 nan 0.000 0.450 135 D N -2.056 118.399 120.400 0.093 0.000 2.535 135 D HA 0.211 4.896 4.640 0.075 0.000 0.229 135 D C 1.562 177.927 176.300 0.109 0.000 1.238 135 D CA 0.628 54.679 54.000 0.084 0.000 0.824 135 D CB -0.067 40.772 40.800 0.065 0.000 1.045 135 D HN 0.383 nan 8.370 nan 0.000 0.500 136 G N -0.240 108.656 108.800 0.159 0.000 2.464 136 G HA2 -0.113 3.892 3.960 0.075 0.000 0.217 136 G HA3 -0.113 3.892 3.960 0.075 0.000 0.217 136 G C 0.260 175.279 174.900 0.198 0.000 1.138 136 G CA 0.034 45.266 45.100 0.221 0.000 0.793 136 G HN 0.329 nan 8.290 nan 0.000 0.539 137 Y N 1.457 121.676 120.300 -0.135 0.000 2.411 137 Y HA 0.484 5.077 4.550 0.073 0.000 0.333 137 Y C -0.042 175.771 175.900 -0.146 0.000 1.186 137 Y CA -0.726 57.063 58.100 -0.519 0.000 1.381 137 Y CB 1.199 39.133 38.460 -0.877 0.000 1.273 137 Y HN -0.013 nan 8.280 nan 0.000 0.546 138 S N 2.811 117.971 115.700 -0.901 0.000 2.614 138 S HA 0.309 4.823 4.470 0.075 0.000 0.275 138 S C -0.065 174.024 174.600 -0.851 0.000 1.161 138 S CA -0.151 57.679 58.200 -0.617 0.000 0.969 138 S CB 0.590 63.646 63.200 -0.239 0.000 1.059 138 S HN 0.822 nan 8.310 nan 0.000 0.482 139 S N 2.300 117.640 115.700 -0.600 0.000 2.548 139 S HA 0.072 4.587 4.470 0.075 0.000 0.215 139 S C 1.204 175.769 174.600 -0.058 0.000 0.976 139 S CA 0.717 58.746 58.200 -0.286 0.000 0.908 139 S CB -0.188 63.001 63.200 -0.018 0.000 0.781 139 S HN 0.908 nan 8.310 nan 0.000 0.519 140 T N -3.390 111.072 114.554 -0.154 0.000 2.975 140 T HA 0.557 4.952 4.350 0.075 0.000 0.261 140 T C 0.946 175.533 174.700 -0.188 0.000 0.984 140 T CA 0.278 62.319 62.100 -0.098 0.000 0.911 140 T CB 0.523 69.347 68.868 -0.073 0.000 1.127 140 T HN 0.413 nan 8.240 nan 0.000 0.514 141 G N 0.717 109.365 108.800 -0.253 0.000 3.392 141 G HA2 0.639 4.644 3.960 0.075 0.000 0.185 141 G HA3 0.639 4.644 3.960 0.075 0.000 0.185 141 G C -1.432 173.130 174.900 -0.564 0.000 1.206 141 G CA -0.899 44.044 45.100 -0.261 0.000 0.776 141 G HN 0.214 nan 8.290 nan 0.000 0.697 142 F N -0.147 119.689 119.950 -0.191 0.000 2.508 142 F HA 0.595 5.160 4.527 0.064 0.000 0.325 142 F C -0.504 175.219 175.800 -0.128 0.000 1.090 142 F CA -0.893 56.962 58.000 -0.242 0.000 0.945 142 F CB 1.585 40.487 39.000 -0.164 0.000 1.156 142 F HN 0.169 nan 8.300 nan 0.000 0.463 143 Y N 1.315 121.641 120.300 0.045 0.000 2.550 143 Y HA 0.275 4.866 4.550 0.068 0.000 0.343 143 Y C 0.742 176.708 175.900 0.109 0.000 1.245 143 Y CA -0.671 57.467 58.100 0.063 0.000 1.462 143 Y CB 0.372 38.911 38.460 0.132 0.000 1.340 143 Y HN 0.371 nan 8.280 nan 0.000 0.604 144 R N 1.142 121.822 120.500 0.300 0.000 2.835 144 R HA 0.470 4.855 4.340 0.075 0.000 0.290 144 R C -0.510 175.907 176.300 0.195 0.000 1.410 144 R CA -0.228 55.993 56.100 0.202 0.000 1.590 144 R CB 0.499 30.881 30.300 0.137 0.000 1.288 144 R HN 0.899 nan 8.270 nan 0.000 0.637 145 G N 0.977 109.915 108.800 0.229 0.000 2.881 145 G HA2 -0.097 3.908 3.960 0.075 0.000 0.597 145 G HA3 -0.097 3.908 3.960 0.075 0.000 0.597 145 G C -0.575 174.432 174.900 0.179 0.000 1.188 145 G CA -0.322 44.884 45.100 0.176 0.000 1.218 145 G HN 0.383 nan 8.290 nan 0.000 0.544 146 S N -0.019 115.776 115.700 0.158 0.000 2.656 146 S HA 1.082 5.596 4.470 0.075 0.000 0.273 146 S C -0.190 174.474 174.600 0.106 0.000 1.168 146 S CA 0.039 58.236 58.200 -0.006 0.000 0.817 146 S CB 2.227 65.364 63.200 -0.105 0.000 1.146 146 S HN 2.471 nan 8.310 nan 0.000 0.475 147 A N 0.460 123.294 122.820 0.024 0.000 2.606 147 A HA 0.763 5.128 4.320 0.075 0.000 0.293 147 A C -1.480 176.344 177.584 0.399 0.000 1.082 147 A CA -0.647 51.512 52.037 0.204 0.000 0.685 147 A CB 1.202 20.267 19.000 0.109 0.000 1.284 147 A HN 1.120 nan 8.150 nan 0.000 0.408 148 H N 1.397 120.754 119.070 0.478 0.000 2.589 148 H HA 0.700 5.290 4.556 0.057 0.000 0.335 148 H C -1.774 173.869 175.328 0.524 0.000 1.019 148 H CA -0.719 55.702 56.048 0.621 0.000 1.213 148 H CB 0.822 31.133 29.762 0.915 0.000 1.472 148 H HN 0.542 nan 8.280 nan 0.000 0.508 149 L N 6.061 127.546 121.223 0.436 0.000 2.356 149 L HA 0.363 4.748 4.340 0.075 0.000 0.277 149 L C -1.269 175.668 176.870 0.112 0.000 0.996 149 L CA -0.951 53.891 54.840 0.002 0.000 0.822 149 L CB 1.418 43.483 42.059 0.010 0.000 1.256 149 L HN 0.624 nan 8.230 nan 0.000 0.413 150 W N 2.450 123.522 121.300 -0.381 0.000 2.819 150 W HA 0.833 5.566 4.660 0.121 0.000 0.337 150 W C -1.754 174.564 176.519 -0.335 0.000 1.077 150 W CA -0.891 56.351 57.345 -0.172 0.000 1.226 150 W CB 0.644 30.009 29.460 -0.159 0.000 1.419 150 W HN 0.041 nan 8.180 nan 0.000 0.502 151 F N 1.185 121.244 119.950 0.182 0.000 2.593 151 F HA 0.749 5.322 4.527 0.076 0.000 0.320 151 F C 0.051 175.906 175.800 0.090 0.000 1.060 151 F CA -1.268 56.775 58.000 0.072 0.000 0.940 151 F CB 2.616 41.643 39.000 0.044 0.000 1.268 151 F HN 0.242 nan 8.300 nan 0.000 0.475 152 T N 1.070 115.773 114.554 0.249 0.000 2.879 152 T HA 0.278 4.672 4.350 0.075 0.000 0.290 152 T C -1.058 173.706 174.700 0.107 0.000 0.993 152 T CA -0.716 61.471 62.100 0.144 0.000 0.975 152 T CB 1.136 70.068 68.868 0.106 0.000 0.981 152 T HN 0.624 nan 8.240 nan 0.000 0.439 153 D N 2.255 122.690 120.400 0.058 0.000 2.708 153 D HA -0.196 4.488 4.640 0.075 0.000 0.236 153 D C 1.255 177.585 176.300 0.050 0.000 1.146 153 D CA 1.886 55.908 54.000 0.037 0.000 0.662 153 D CB -1.151 39.666 40.800 0.030 0.000 1.059 153 D HN 1.284 nan 8.370 nan 0.000 0.428 154 G N -1.958 106.878 108.800 0.060 0.000 2.155 154 G HA2 -0.305 3.700 3.960 0.075 0.000 0.257 154 G HA3 -0.305 3.700 3.960 0.075 0.000 0.257 154 G C 0.323 175.326 174.900 0.173 0.000 0.983 154 G CA 0.435 45.554 45.100 0.031 0.000 0.676 154 G HN 0.606 nan 8.290 nan 0.000 0.528 155 V N 0.952 121.020 119.914 0.256 0.000 2.495 155 V HA 0.627 4.792 4.120 0.075 0.000 0.298 155 V C 0.550 176.763 176.094 0.197 0.000 1.031 155 V CA -1.022 61.414 62.300 0.227 0.000 0.871 155 V CB 1.773 33.645 31.823 0.083 0.000 0.988 155 V HN 0.413 nan 8.190 nan 0.000 0.432 156 L N 4.816 126.039 121.223 0.000 0.000 2.513 156 L HA 0.149 4.534 4.340 0.075 0.000 0.272 156 L C 1.194 177.804 176.870 -0.434 0.000 1.187 156 L CA 1.056 55.539 54.840 -0.594 0.000 0.895 156 L CB 0.582 42.260 42.059 -0.636 0.000 1.147 156 L HN 0.688 nan 8.230 nan 0.000 0.483 157 Q N 4.003 123.480 119.800 -0.540 0.000 2.392 157 Q HA 0.421 4.806 4.340 0.075 0.000 0.219 157 Q C 0.520 176.123 176.000 -0.662 0.000 0.895 157 Q CA 0.697 56.264 55.803 -0.393 0.000 0.929 157 Q CB 1.113 29.788 28.738 -0.105 0.000 1.077 157 Q HN 0.850 nan 8.270 nan 0.000 0.532 158 G N 0.780 108.777 108.800 -1.338 0.000 2.506 158 G HA2 0.521 4.526 3.960 0.075 0.000 0.292 158 G HA3 0.521 4.526 3.960 0.075 0.000 0.292 158 G C -1.730 172.005 174.900 -1.943 0.000 1.425 158 G CA -0.768 43.382 45.100 -1.583 0.000 0.788 158 G HN 0.028 nan 8.290 nan 0.000 0.490 159 K N -0.959 118.678 120.400 -1.272 0.000 2.551 159 K HA 0.844 5.209 4.320 0.075 0.000 0.269 159 K C -1.082 175.490 176.600 -0.047 0.000 0.949 159 K CA -1.189 54.715 56.287 -0.638 0.000 0.849 159 K CB 2.868 35.086 32.500 -0.471 0.000 1.411 159 K HN 0.724 nan 8.250 nan 0.000 0.432 160 R N 1.071 121.709 120.500 0.229 0.000 2.643 160 R HA 0.192 4.577 4.340 0.075 0.000 0.269 160 R C -1.827 174.205 176.300 -0.446 0.000 1.037 160 R CA -0.416 55.671 56.100 -0.021 0.000 0.894 160 R CB 2.190 32.464 30.300 -0.044 0.000 1.238 160 R HN 0.916 nan 8.270 nan 0.000 0.459 161 Q N 2.167 121.412 119.800 -0.925 0.000 2.451 161 Q HA 0.565 4.950 4.340 0.075 0.000 0.281 161 Q C -1.627 173.845 176.000 -0.881 0.000 1.099 161 Q CA -0.693 54.533 55.803 -0.961 0.000 0.806 161 Q CB 1.847 29.726 28.738 -1.432 0.000 1.419 161 Q HN 0.465 nan 8.270 nan 0.000 0.427 162 W N 1.444 122.669 121.300 -0.125 0.000 2.715 162 W HA 0.306 4.971 4.660 0.008 0.000 0.331 162 W C -0.706 175.796 176.519 -0.029 0.000 1.031 162 W CA -0.477 56.850 57.345 -0.031 0.000 1.237 162 W CB 1.665 31.160 29.460 0.058 0.000 1.378 162 W HN 0.926 nan 8.180 nan 0.000 0.454 163 D N 1.506 121.998 120.400 0.153 0.000 3.012 163 D HA -0.198 4.487 4.640 0.075 0.000 0.222 163 D C -0.025 176.311 176.300 0.061 0.000 1.167 163 D CA 1.050 55.114 54.000 0.107 0.000 0.854 163 D CB -1.320 39.573 40.800 0.155 0.000 1.107 163 D HN 0.255 nan 8.370 nan 0.000 0.421 164 L N -0.001 121.220 121.223 -0.004 0.000 2.439 164 L HA 0.500 4.885 4.340 0.075 0.000 0.261 164 L C 1.184 178.055 176.870 0.001 0.000 1.153 164 L CA -0.520 54.314 54.840 -0.010 0.000 0.808 164 L CB 1.343 43.354 42.059 -0.080 0.000 1.126 164 L HN -0.061 nan 8.230 nan 0.000 0.460 165 V N 0.000 119.927 119.914 0.022 0.000 2.409 165 V HA 0.000 4.165 4.120 0.075 0.000 0.244 165 V CA 0.000 62.315 62.300 0.025 0.000 1.235 165 V CB 0.000 31.841 31.823 0.030 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556