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 3e2l_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 cFDVDGXXXX XXXXGSAHLW 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 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 G N -0.026 108.765 108.800 -0.015 0.000 2.804 2 G HA2 0.304 4.265 3.960 0.001 0.000 0.230 2 G HA3 0.304 4.265 3.960 0.001 0.000 0.230 2 G C 0.440 175.306 174.900 -0.058 0.000 1.386 2 G CA 0.137 45.221 45.100 -0.026 0.000 0.875 2 G HN 2.359 nan 8.290 nan 0.000 0.557 3 V N -2.522 117.325 119.914 -0.112 0.000 3.463 3 V HA 0.862 4.983 4.120 0.001 0.000 0.302 3 V C 1.130 177.151 176.094 -0.122 0.000 1.097 3 V CA 0.037 62.242 62.300 -0.157 0.000 1.003 3 V CB 1.426 33.063 31.823 -0.310 0.000 1.229 3 V HN 1.557 nan 8.190 nan 0.000 0.444 4 M N 2.863 122.395 119.600 -0.114 0.000 2.245 4 M HA 0.507 4.988 4.480 0.001 0.000 0.344 4 M C 0.031 176.296 176.300 -0.059 0.000 1.170 4 M CA 0.901 56.172 55.300 -0.049 0.000 1.135 4 M CB 0.176 32.757 32.600 -0.031 0.000 1.574 4 M HN 1.275 nan 8.290 nan 0.000 0.452 5 T N 1.003 115.558 114.554 0.002 0.000 2.865 5 T HA 0.663 5.014 4.350 0.001 0.000 0.294 5 T C 0.788 175.524 174.700 0.060 0.000 1.119 5 T CA -0.553 61.548 62.100 0.003 0.000 1.007 5 T CB 1.082 69.954 68.868 0.006 0.000 1.225 5 T HN 0.652 nan 8.240 nan 0.000 0.515 6 G N 0.093 108.916 108.800 0.038 0.000 2.422 6 G HA2 0.037 3.998 3.960 0.001 0.000 0.218 6 G HA3 0.037 3.998 3.960 0.001 0.000 0.218 6 G C 1.661 176.650 174.900 0.147 0.000 1.146 6 G CA 0.938 46.087 45.100 0.083 0.000 0.769 6 G HN 1.161 nan 8.290 nan 0.000 0.547 7 A N 0.855 123.729 122.820 0.090 0.000 1.908 7 A HA -0.034 4.287 4.320 0.001 0.000 0.218 7 A C 2.312 179.946 177.584 0.083 0.000 1.181 7 A CA 2.042 54.125 52.037 0.078 0.000 0.627 7 A CB -0.351 18.675 19.000 0.045 0.000 0.818 7 A HN 0.392 nan 8.150 nan 0.000 0.445 8 K N -1.661 118.792 120.400 0.089 0.000 2.097 8 K HA -0.056 4.264 4.320 0.001 0.000 0.205 8 K C 1.732 178.404 176.600 0.119 0.000 1.050 8 K CA 1.390 57.722 56.287 0.075 0.000 0.938 8 K CB -0.310 32.232 32.500 0.070 0.000 0.718 8 K HN 0.504 nan 8.250 nan 0.000 0.442 9 F N 1.898 121.889 119.950 0.069 0.000 2.134 9 F HA -0.228 4.300 4.527 0.001 0.000 0.299 9 F C 2.022 177.868 175.800 0.077 0.000 1.097 9 F CA 1.547 59.627 58.000 0.134 0.000 1.264 9 F CB -0.290 38.770 39.000 0.100 0.000 1.001 9 F HN -0.092 nan 8.300 nan 0.000 0.479 10 T N -0.337 114.308 114.554 0.151 0.000 2.857 10 T HA -0.208 4.142 4.350 0.001 0.000 0.266 10 T C 1.869 176.538 174.700 -0.051 0.000 1.048 10 T CA 1.371 63.499 62.100 0.046 0.000 1.139 10 T CB -0.299 68.642 68.868 0.121 0.000 0.874 10 T HN 0.399 nan 8.240 nan 0.000 0.455 11 Q N 0.034 119.811 119.800 -0.039 0.000 2.170 11 Q HA 0.006 4.347 4.340 0.001 0.000 0.203 11 Q C 0.329 176.250 176.000 -0.131 0.000 0.976 11 Q CA 0.718 56.484 55.803 -0.062 0.000 0.858 11 Q CB -0.169 28.544 28.738 -0.041 0.000 0.907 11 Q HN 0.490 nan 8.270 nan 0.000 0.433 12 I N 2.146 122.585 120.570 -0.218 0.000 2.496 12 I HA -0.019 4.152 4.170 0.001 0.000 0.285 12 I C -0.028 175.872 176.117 -0.362 0.000 1.080 12 I CA 0.003 61.097 61.300 -0.344 0.000 1.404 12 I CB 0.845 38.508 38.000 -0.561 0.000 1.403 12 I HN 0.179 nan 8.210 nan 0.000 0.539 13 Q N 5.475 125.095 119.800 -0.301 0.000 2.348 13 Q HA 0.458 4.799 4.340 0.001 0.000 0.271 13 Q C -0.757 175.088 176.000 -0.258 0.000 1.067 13 Q CA -0.930 54.743 55.803 -0.216 0.000 0.839 13 Q CB 2.048 30.744 28.738 -0.071 0.000 1.354 13 Q HN 0.349 nan 8.270 nan 0.000 0.447 14 F N 0.319 120.208 119.950 -0.103 0.000 2.595 14 F HA 0.222 4.749 4.527 0.001 0.000 0.359 14 F C 1.683 177.399 175.800 -0.140 0.000 1.147 14 F CA 2.086 59.983 58.000 -0.171 0.000 1.341 14 F CB 0.384 39.330 39.000 -0.091 0.000 1.104 14 F HN 0.864 nan 8.300 nan 0.000 0.603 15 G N 2.027 110.755 108.800 -0.119 0.000 2.258 15 G HA2 -0.283 3.678 3.960 0.001 0.000 0.233 15 G HA3 -0.283 3.678 3.960 0.001 0.000 0.233 15 G C 0.306 175.222 174.900 0.028 0.000 1.006 15 G CA -0.209 44.920 45.100 0.049 0.000 0.620 15 G HN 0.472 nan 8.290 nan 0.000 0.511 16 M N 2.337 121.918 119.600 -0.033 0.000 2.245 16 M HA 0.397 4.878 4.480 0.001 0.000 0.330 16 M C 1.517 177.869 176.300 0.087 0.000 1.098 16 M CA 0.866 56.158 55.300 -0.014 0.000 1.172 16 M CB 0.598 33.140 32.600 -0.098 0.000 1.467 16 M HN 0.509 nan 8.290 nan 0.000 0.454 17 T N -0.765 113.838 114.554 0.082 0.000 2.847 17 T HA 0.322 4.672 4.350 0.001 0.000 0.279 17 T C 1.010 175.764 174.700 0.089 0.000 0.984 17 T CA -0.675 61.487 62.100 0.103 0.000 0.988 17 T CB 1.004 69.882 68.868 0.016 0.000 1.040 17 T HN 0.675 nan 8.240 nan 0.000 0.528 18 R N -0.047 120.378 120.500 -0.126 0.000 2.091 18 R HA -0.158 4.182 4.340 0.001 0.000 0.238 18 R C 2.617 178.852 176.300 -0.107 0.000 1.136 18 R CA 1.813 57.755 56.100 -0.264 0.000 0.959 18 R CB -0.455 29.550 30.300 -0.492 0.000 0.856 18 R HN 0.696 nan 8.270 nan 0.000 0.437 19 Q N 0.962 120.709 119.800 -0.089 0.000 2.084 19 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 19 Q C 1.883 177.852 176.000 -0.052 0.000 0.978 19 Q CA 1.750 57.516 55.803 -0.062 0.000 0.844 19 Q CB 0.026 28.734 28.738 -0.050 0.000 0.898 19 Q HN 0.371 nan 8.270 nan 0.000 0.426 20 Q N -1.096 118.675 119.800 -0.047 0.000 2.119 20 Q HA -0.102 4.239 4.340 0.001 0.000 0.201 20 Q C 2.106 178.049 176.000 -0.094 0.000 0.972 20 Q CA 1.510 57.278 55.803 -0.059 0.000 0.847 20 Q CB 0.052 28.759 28.738 -0.052 0.000 0.903 20 Q HN 0.262 nan 8.270 nan 0.000 0.433 21 V N 1.195 121.045 119.914 -0.107 0.000 2.261 21 V HA -0.278 3.843 4.120 0.001 0.000 0.246 21 V C 2.222 178.242 176.094 -0.123 0.000 1.047 21 V CA 1.633 63.813 62.300 -0.199 0.000 1.015 21 V CB -0.545 31.166 31.823 -0.187 0.000 0.642 21 V HN 0.346 nan 8.190 nan 0.000 0.446 22 L N -0.197 120.988 121.223 -0.064 0.000 2.042 22 L HA -0.221 4.120 4.340 0.001 0.000 0.210 22 L C 2.413 179.258 176.870 -0.042 0.000 1.076 22 L CA 1.724 56.541 54.840 -0.039 0.000 0.749 22 L CB -0.862 41.177 42.059 -0.034 0.000 0.893 22 L HN 0.343 nan 8.230 nan 0.000 0.432 23 D N 0.180 120.551 120.400 -0.048 0.000 2.123 23 D HA -0.169 4.471 4.640 0.001 0.000 0.196 23 D C 2.242 178.516 176.300 -0.043 0.000 0.992 23 D CA 1.375 55.350 54.000 -0.041 0.000 0.833 23 D CB -0.059 40.716 40.800 -0.040 0.000 0.954 23 D HN 0.347 nan 8.370 nan 0.000 0.455 24 I N 0.719 121.252 120.570 -0.061 0.000 2.277 24 I HA -0.157 4.014 4.170 0.001 0.000 0.243 24 I C 2.445 178.538 176.117 -0.039 0.000 1.094 24 I CA 0.811 62.076 61.300 -0.059 0.000 1.393 24 I CB -0.173 37.770 38.000 -0.094 0.000 1.078 24 I HN -0.091 nan 8.210 nan 0.000 0.417 25 A N 0.584 123.381 122.820 -0.038 0.000 1.933 25 A HA 0.146 4.466 4.320 0.001 0.000 0.218 25 A C 1.425 179.005 177.584 -0.007 0.000 1.175 25 A CA 1.226 53.264 52.037 0.002 0.000 0.628 25 A CB -0.878 18.145 19.000 0.037 0.000 0.814 25 A HN 0.605 nan 8.150 nan 0.000 0.444 26 G N -2.228 106.562 108.800 -0.017 0.000 3.391 26 G HA2 0.265 4.225 3.960 0.001 0.000 0.683 26 G HA3 0.265 4.225 3.960 0.001 0.000 0.683 26 G C 0.593 175.482 174.900 -0.019 0.000 1.071 26 G CA 0.199 45.287 45.100 -0.020 0.000 0.904 26 G HN 1.356 nan 8.290 nan 0.000 0.452 27 A N 1.999 124.807 122.820 -0.019 0.000 2.024 27 A HA -0.007 4.314 4.320 0.001 0.000 0.220 27 A C 2.240 179.811 177.584 -0.021 0.000 1.164 27 A CA 2.111 54.138 52.037 -0.018 0.000 0.643 27 A CB -0.153 18.836 19.000 -0.018 0.000 0.806 27 A HN 1.369 nan 8.150 nan 0.000 0.451 28 E N 0.358 120.543 120.200 -0.025 0.000 2.338 28 E HA -0.162 4.188 4.350 0.001 0.000 0.197 28 E C 0.497 177.069 176.600 -0.046 0.000 1.007 28 E CA 1.040 57.422 56.400 -0.030 0.000 0.849 28 E CB -0.564 29.120 29.700 -0.026 0.000 0.774 28 E HN 0.586 nan 8.360 nan 0.000 0.506 29 N N 0.066 118.736 118.700 -0.050 0.000 2.336 29 N HA 0.055 4.795 4.740 0.001 0.000 0.189 29 N C -0.172 175.287 175.510 -0.085 0.000 1.113 29 N CA 0.217 53.220 53.050 -0.078 0.000 0.858 29 N CB 0.202 38.647 38.487 -0.071 0.000 0.970 29 N HN 0.150 nan 8.380 nan 0.000 0.471 30 c N 0.797 119.366 118.600 -0.052 0.000 2.667 30 c HA 0.599 5.170 4.570 0.001 0.000 0.323 30 c C 0.113 174.186 174.090 -0.029 0.000 1.214 30 c CA -0.919 55.387 56.329 -0.039 0.000 1.721 30 c CB 1.968 44.483 42.510 0.009 0.000 2.275 30 c HN 0.413 nan 8.230 nan 0.000 0.491 31 E N -0.056 120.127 120.200 -0.029 0.000 2.433 31 E HA 0.727 5.078 4.350 0.001 0.000 0.278 31 E C -1.355 175.256 176.600 0.018 0.000 0.976 31 E CA -0.407 55.995 56.400 0.003 0.000 0.793 31 E CB 2.082 31.799 29.700 0.028 0.000 1.311 31 E HN 0.543 nan 8.360 nan 0.000 0.460 32 T N -0.470 114.124 114.554 0.065 0.000 2.812 32 T HA 0.682 5.032 4.350 0.001 0.000 0.294 32 T C 0.016 174.797 174.700 0.134 0.000 1.159 32 T CA 0.619 62.783 62.100 0.108 0.000 1.008 32 T CB 1.121 70.030 68.868 0.068 0.000 1.289 32 T HN 1.379 nan 8.240 nan 0.000 0.514 33 G N 0.189 109.076 108.800 0.144 0.000 2.741 33 G HA2 0.328 4.288 3.960 0.001 0.000 0.222 33 G HA3 0.328 4.288 3.960 0.001 0.000 0.222 33 G C 0.919 175.893 174.900 0.125 0.000 1.364 33 G CA 0.349 45.514 45.100 0.108 0.000 0.866 33 G HN 2.301 nan 8.290 nan 0.000 0.555 34 G N -1.192 107.643 108.800 0.058 0.000 2.651 34 G HA2 -0.128 3.832 3.960 0.001 0.000 0.315 34 G HA3 -0.128 3.832 3.960 0.001 0.000 0.315 34 G C 1.676 176.540 174.900 -0.061 0.000 1.258 34 G CA 1.947 47.055 45.100 0.013 0.000 1.002 34 G HN 2.206 nan 8.290 nan 0.000 0.551 35 S N 0.388 115.978 115.700 -0.182 0.000 2.474 35 S HA 0.125 4.595 4.470 0.001 0.000 0.235 35 S C 1.671 175.921 174.600 -0.583 0.000 0.997 35 S CA 1.918 59.853 58.200 -0.441 0.000 0.949 35 S CB -0.204 62.592 63.200 -0.674 0.000 0.766 35 S HN 0.433 nan 8.310 nan 0.000 0.517 36 F N 1.175 121.087 119.950 -0.063 0.000 2.695 36 F HA 0.350 4.878 4.527 0.001 0.000 0.303 36 F C 1.834 177.636 175.800 0.003 0.000 1.091 36 F CA 0.019 57.994 58.000 -0.042 0.000 1.300 36 F CB -0.569 38.420 39.000 -0.019 0.000 1.071 36 F HN 0.274 nan 8.300 nan 0.000 0.578 37 G N 1.767 110.635 108.800 0.113 0.000 2.574 37 G HA2 -0.418 3.542 3.960 0.001 0.000 0.286 37 G HA3 -0.418 3.542 3.960 0.001 0.000 0.286 37 G C 0.569 175.543 174.900 0.123 0.000 1.212 37 G CA 0.611 45.764 45.100 0.088 0.000 0.979 37 G HN 0.395 nan 8.290 nan 0.000 0.557 38 D N 0.690 121.161 120.400 0.118 0.000 2.325 38 D HA 0.326 4.967 4.640 0.001 0.000 0.225 38 D C 1.171 177.586 176.300 0.192 0.000 1.096 38 D CA 0.809 54.877 54.000 0.114 0.000 0.844 38 D CB -0.118 40.729 40.800 0.079 0.000 0.925 38 D HN 0.430 nan 8.370 nan 0.000 0.513 39 S N -0.174 115.680 115.700 0.256 0.000 2.614 39 S HA 0.395 4.865 4.470 0.001 0.000 0.265 39 S C 0.492 175.277 174.600 0.308 0.000 1.303 39 S CA -0.512 57.903 58.200 0.357 0.000 1.000 39 S CB 0.958 64.340 63.200 0.303 0.000 0.935 39 S HN 0.181 nan 8.310 nan 0.000 0.551 40 I N 1.608 122.417 120.570 0.398 0.000 2.378 40 I HA 0.274 4.445 4.170 0.001 0.000 0.291 40 I C -0.547 175.678 176.117 0.180 0.000 0.992 40 I CA -0.389 61.081 61.300 0.282 0.000 1.154 40 I CB 1.235 39.468 38.000 0.388 0.000 1.315 40 I HN 0.613 nan 8.210 nan 0.000 0.448 41 H N 5.596 124.542 119.070 -0.207 0.000 2.539 41 H HA 0.536 5.093 4.556 0.001 0.000 0.332 41 H C -1.412 173.796 175.328 -0.200 0.000 1.031 41 H CA -0.368 55.437 56.048 -0.404 0.000 1.206 41 H CB 1.189 30.140 29.762 -1.352 0.000 1.446 41 H HN 0.602 nan 8.280 nan 0.000 0.496 42 c N 5.739 124.110 118.600 -0.381 0.000 2.408 42 c HA 0.557 5.128 4.570 0.001 0.000 0.321 42 c C -0.097 173.813 174.090 -0.300 0.000 1.245 42 c CA -0.878 55.318 56.329 -0.222 0.000 1.523 42 c CB 0.744 43.269 42.510 0.025 0.000 2.178 42 c HN 0.851 nan 8.230 nan 0.000 0.488 43 R N 1.105 121.446 120.500 -0.264 0.000 2.474 43 R HA 0.641 4.982 4.340 0.001 0.000 0.295 43 R C 0.655 176.855 176.300 -0.167 0.000 0.980 43 R CA -0.088 55.866 56.100 -0.245 0.000 0.934 43 R CB 1.641 31.690 30.300 -0.418 0.000 1.101 43 R HN 0.936 nan 8.270 nan 0.000 0.469 44 G N 0.580 109.319 108.800 -0.101 0.000 3.019 44 G HA2 0.157 4.117 3.960 0.001 0.000 0.152 44 G HA3 0.157 4.117 3.960 0.001 0.000 0.152 44 G C -0.510 174.358 174.900 -0.054 0.000 1.320 44 G CA -0.404 44.607 45.100 -0.148 0.000 1.013 44 G HN 0.443 nan 8.290 nan 0.000 0.593 45 H N 0.050 119.159 119.070 0.064 0.000 2.679 45 H HA 0.437 4.994 4.556 0.001 0.000 0.369 45 H C 0.995 176.367 175.328 0.075 0.000 1.178 45 H CA 0.098 56.193 56.048 0.079 0.000 1.419 45 H CB 0.845 30.614 29.762 0.013 0.000 1.458 45 H HN 0.556 nan 8.280 nan 0.000 0.605 46 A N 1.066 123.961 122.820 0.125 0.000 2.565 46 A HA 0.439 4.760 4.320 0.001 0.000 0.237 46 A C 0.166 177.666 177.584 -0.139 0.000 1.053 46 A CA 0.725 52.608 52.037 -0.258 0.000 0.755 46 A CB -0.319 18.497 19.000 -0.307 0.000 0.980 46 A HN 0.833 nan 8.150 nan 0.000 0.506 47 A N 1.638 124.351 122.820 -0.178 0.000 2.605 47 A HA 0.784 5.104 4.320 0.001 0.000 0.294 47 A C 0.683 178.235 177.584 -0.054 0.000 1.062 47 A CA 0.316 52.305 52.037 -0.080 0.000 0.682 47 A CB 0.151 19.136 19.000 -0.026 0.000 1.278 47 A HN 2.858 nan 8.150 nan 0.000 0.410 48 G N 0.957 109.732 108.800 -0.042 0.000 2.614 48 G HA2 -0.256 3.705 3.960 0.001 0.000 0.303 48 G HA3 -0.256 3.705 3.960 0.001 0.000 0.303 48 G C 0.349 175.231 174.900 -0.030 0.000 1.270 48 G CA 1.299 46.384 45.100 -0.025 0.000 0.988 48 G HN 1.489 nan 8.290 nan 0.000 0.551 49 D N -0.899 119.506 120.400 0.008 0.000 2.491 49 D HA 0.501 5.142 4.640 0.001 0.000 0.228 49 D C 0.247 176.602 176.300 0.092 0.000 1.183 49 D CA 0.296 54.304 54.000 0.013 0.000 0.827 49 D CB -0.016 40.792 40.800 0.014 0.000 0.989 49 D HN 0.457 nan 8.370 nan 0.000 0.494 50 Y N -1.087 119.152 120.300 -0.101 0.000 2.727 50 Y HA 0.403 4.954 4.550 0.001 0.000 0.227 50 Y C -1.610 174.144 175.900 -0.242 0.000 2.272 50 Y CA -0.764 57.304 58.100 -0.052 0.000 0.946 50 Y CB 0.684 39.212 38.460 0.115 0.000 2.481 50 Y HN -0.254 nan 8.280 nan 0.000 0.364 51 Y N 0.549 120.637 120.300 -0.353 0.000 2.553 51 Y HA 0.697 5.248 4.550 0.001 0.000 0.347 51 Y C 0.001 175.942 175.900 0.069 0.000 1.019 51 Y CA -1.195 56.764 58.100 -0.234 0.000 1.032 51 Y CB 1.551 39.731 38.460 -0.466 0.000 1.284 51 Y HN 0.596 nan 8.280 nan 0.000 0.466 52 A N 2.000 124.925 122.820 0.174 0.000 2.483 52 A HA 0.440 4.760 4.320 0.001 0.000 0.238 52 A C -1.137 176.534 177.584 0.145 0.000 1.070 52 A CA 0.341 52.433 52.037 0.092 0.000 0.770 52 A CB -0.530 18.466 19.000 -0.007 0.000 1.008 52 A HN 0.817 nan 8.150 nan 0.000 0.497 53 Y N -2.128 118.151 120.300 -0.035 0.000 2.677 53 Y HA 0.697 5.247 4.550 0.001 0.000 0.334 53 Y C -0.541 175.264 175.900 -0.159 0.000 1.196 53 Y CA -0.822 57.207 58.100 -0.119 0.000 1.059 53 Y CB 0.713 39.153 38.460 -0.034 0.000 1.315 53 Y HN 1.081 nan 8.280 nan 0.000 0.455 54 A N 1.065 123.832 122.820 -0.088 0.000 2.401 54 A HA 0.873 5.194 4.320 0.001 0.000 0.310 54 A C -1.206 176.265 177.584 -0.189 0.000 1.075 54 A CA -0.806 51.097 52.037 -0.222 0.000 0.746 54 A CB 1.613 20.500 19.000 -0.189 0.000 1.277 54 A HN 0.796 nan 8.150 nan 0.000 0.425 55 T N 1.624 116.031 114.554 -0.244 0.000 2.879 55 T HA 0.605 4.956 4.350 0.001 0.000 0.290 55 T C -1.275 173.167 174.700 -0.431 0.000 0.993 55 T CA 0.033 62.045 62.100 -0.148 0.000 0.975 55 T CB 0.377 69.386 68.868 0.236 0.000 0.981 55 T HN 0.335 nan 8.240 nan 0.000 0.439 56 F N 1.525 121.537 119.950 0.103 0.000 2.444 56 F HA 0.665 5.192 4.527 0.001 0.000 0.342 56 F C 0.927 176.640 175.800 -0.145 0.000 1.121 56 F CA -0.850 57.093 58.000 -0.095 0.000 0.997 56 F CB 1.580 40.481 39.000 -0.166 0.000 1.130 56 F HN 0.677 nan 8.300 nan 0.000 0.454 57 G N 2.186 110.919 108.800 -0.112 0.000 2.410 57 G HA2 0.670 4.631 3.960 0.001 0.000 0.330 57 G HA3 0.670 4.631 3.960 0.001 0.000 0.330 57 G C -1.639 173.034 174.900 -0.380 0.000 1.142 57 G CA -0.401 44.654 45.100 -0.075 0.000 0.902 57 G HN 0.363 nan 8.290 nan 0.000 0.491 58 F N -0.649 119.376 119.950 0.125 0.000 2.561 58 F HA 0.357 4.885 4.527 0.001 0.000 0.321 58 F C 1.841 177.712 175.800 0.118 0.000 1.065 58 F CA -0.484 57.577 58.000 0.100 0.000 0.934 58 F CB 2.139 41.181 39.000 0.070 0.000 1.215 58 F HN 0.572 nan 8.300 nan 0.000 0.471 59 T N -2.493 112.228 114.554 0.279 0.000 2.849 59 T HA 0.019 4.370 4.350 0.001 0.000 0.270 59 T C 0.619 175.440 174.700 0.201 0.000 1.066 59 T CA 1.326 63.563 62.100 0.228 0.000 1.130 59 T CB -0.342 68.651 68.868 0.209 0.000 0.864 59 T HN 0.671 nan 8.240 nan 0.000 0.481 60 S N -0.881 114.940 115.700 0.201 0.000 2.724 60 S HA 0.713 5.184 4.470 0.001 0.000 0.278 60 S C 0.826 175.493 174.600 0.112 0.000 1.190 60 S CA -0.388 57.896 58.200 0.141 0.000 0.860 60 S CB 0.923 64.185 63.200 0.103 0.000 1.206 60 S HN 0.380 nan 8.310 nan 0.000 0.507 61 A N 0.098 122.958 122.820 0.066 0.000 2.208 61 A HA 0.689 5.010 4.320 0.001 0.000 0.209 61 A C 1.250 178.827 177.584 -0.012 0.000 1.161 61 A CA 0.653 52.703 52.037 0.023 0.000 0.782 61 A CB -1.299 17.715 19.000 0.024 0.000 0.816 61 A HN 1.554 nan 8.150 nan 0.000 0.477 62 A N -0.725 122.100 122.820 0.008 0.000 2.445 62 A HA 0.501 4.822 4.320 0.001 0.000 0.242 62 A C 1.609 179.171 177.584 -0.037 0.000 1.075 62 A CA 0.302 52.336 52.037 -0.004 0.000 0.777 62 A CB 0.052 19.064 19.000 0.020 0.000 1.013 62 A HN 1.159 nan 8.150 nan 0.000 0.493 63 A N 1.361 124.156 122.820 -0.042 0.000 1.978 63 A HA -0.157 4.163 4.320 0.001 0.000 0.220 63 A C 1.379 178.937 177.584 -0.044 0.000 1.170 63 A CA 2.057 54.057 52.037 -0.062 0.000 0.636 63 A CB -0.485 18.488 19.000 -0.045 0.000 0.810 63 A HN 0.917 nan 8.150 nan 0.000 0.448 64 D N -0.456 119.940 120.400 -0.008 0.000 2.325 64 D HA 0.405 5.046 4.640 0.001 0.000 0.225 64 D C 0.587 176.919 176.300 0.054 0.000 1.096 64 D CA 0.358 54.370 54.000 0.019 0.000 0.844 64 D CB -0.662 40.152 40.800 0.024 0.000 0.925 64 D HN 0.388 nan 8.370 nan 0.000 0.513 65 A N 0.588 123.444 122.820 0.059 0.000 2.448 65 A HA 0.342 4.663 4.320 0.001 0.000 0.239 65 A C 0.308 178.027 177.584 0.225 0.000 1.080 65 A CA -0.100 52.019 52.037 0.137 0.000 0.779 65 A CB 0.353 19.443 19.000 0.149 0.000 1.026 65 A HN 0.190 nan 8.150 nan 0.000 0.499 66 K N 0.583 121.128 120.400 0.243 0.000 2.203 66 K HA 0.489 4.810 4.320 0.001 0.000 0.251 66 K C -1.045 175.587 176.600 0.052 0.000 0.944 66 K CA -0.913 55.477 56.287 0.172 0.000 0.829 66 K CB 2.051 34.609 32.500 0.096 0.000 1.125 66 K HN 0.361 nan 8.250 nan 0.000 0.430 67 V N 3.584 123.410 119.914 -0.148 0.000 2.452 67 V HA -0.092 4.028 4.120 0.001 0.000 0.286 67 V C 0.447 176.363 176.094 -0.298 0.000 0.995 67 V CA 0.740 62.763 62.300 -0.461 0.000 1.116 67 V CB -0.288 31.247 31.823 -0.479 0.000 0.954 67 V HN 0.901 nan 8.190 nan 0.000 0.473 68 D N 2.046 122.377 120.400 -0.115 0.000 2.433 68 D HA 0.142 4.783 4.640 0.001 0.000 0.211 68 D C 0.472 177.111 176.300 0.564 0.000 1.114 68 D CA 0.029 54.121 54.000 0.154 0.000 0.837 68 D CB 0.754 41.670 40.800 0.194 0.000 0.984 68 D HN 0.418 nan 8.370 nan 0.000 0.505 69 S N -0.576 115.363 115.700 0.398 0.000 2.603 69 S HA 0.507 4.977 4.470 0.001 0.000 0.274 69 S C -1.708 173.002 174.600 0.183 0.000 1.168 69 S CA -0.833 57.620 58.200 0.422 0.000 0.963 69 S CB 0.866 64.182 63.200 0.193 0.000 1.078 69 S HN 0.062 nan 8.310 nan 0.000 0.477 70 K N 2.609 123.143 120.400 0.224 0.000 2.463 70 K HA 0.650 4.971 4.320 0.001 0.000 0.255 70 K C -1.197 175.562 176.600 0.264 0.000 0.942 70 K CA -0.729 55.626 56.287 0.112 0.000 0.814 70 K CB 2.041 34.456 32.500 -0.141 0.000 1.122 70 K HN 0.454 nan 8.250 nan 0.000 0.425 71 S N 2.128 117.935 115.700 0.178 0.000 2.526 71 S HA 0.447 4.918 4.470 0.001 0.000 0.293 71 S C -1.359 173.251 174.600 0.016 0.000 1.092 71 S CA -0.889 57.419 58.200 0.182 0.000 0.980 71 S CB 1.774 65.070 63.200 0.160 0.000 1.048 71 S HN 0.622 nan 8.310 nan 0.000 0.483 72 Q N 0.567 120.280 119.800 -0.146 0.000 2.418 72 Q HA 0.673 5.014 4.340 0.001 0.000 0.282 72 Q C -1.759 173.914 176.000 -0.545 0.000 1.044 72 Q CA -0.771 54.686 55.803 -0.577 0.000 0.813 72 Q CB 1.309 29.390 28.738 -1.096 0.000 1.428 72 Q HN 0.503 nan 8.270 nan 0.000 0.402 73 E N 1.228 120.917 120.200 -0.850 0.000 2.234 73 E HA 0.394 4.745 4.350 0.001 0.000 0.266 73 E C -0.805 175.544 176.600 -0.418 0.000 0.877 73 E CA -1.012 55.026 56.400 -0.604 0.000 0.758 73 E CB 1.224 30.603 29.700 -0.536 0.000 1.170 73 E HN 0.649 nan 8.360 nan 0.000 0.415 74 K N 1.048 121.275 120.400 -0.289 0.000 3.407 74 K HA -0.213 4.107 4.320 0.001 0.000 0.312 74 K C 0.734 177.220 176.600 -0.189 0.000 1.302 74 K CA 0.684 56.849 56.287 -0.203 0.000 0.931 74 K CB -1.664 30.757 32.500 -0.132 0.000 1.257 74 K HN 0.644 nan 8.250 nan 0.000 0.454 75 L N -0.420 120.649 121.223 -0.257 0.000 2.202 75 L HA 0.115 4.456 4.340 0.001 0.000 0.205 75 L C 1.027 177.798 176.870 -0.165 0.000 1.083 75 L CA 0.507 55.219 54.840 -0.213 0.000 0.790 75 L CB 0.107 41.984 42.059 -0.304 0.000 0.942 75 L HN 0.029 nan 8.230 nan 0.000 0.452 76 L N 0.108 121.212 121.223 -0.198 0.000 2.309 76 L HA 0.571 4.912 4.340 0.001 0.000 0.282 76 L C -0.091 176.715 176.870 -0.105 0.000 1.036 76 L CA -0.471 54.306 54.840 -0.107 0.000 0.806 76 L CB 1.560 43.574 42.059 -0.074 0.000 1.220 76 L HN -0.070 nan 8.230 nan 0.000 0.429 77 A N 4.450 127.219 122.820 -0.085 0.000 2.325 77 A HA 0.831 5.152 4.320 0.001 0.000 0.333 77 A C -2.371 175.177 177.584 -0.060 0.000 1.155 77 A CA -1.503 50.455 52.037 -0.131 0.000 0.814 77 A CB 0.467 19.389 19.000 -0.131 0.000 1.206 77 A HN 0.498 nan 8.150 nan 0.000 0.482 78 P HA 0.072 nan 4.420 nan 0.000 0.269 78 P C 0.855 178.168 177.300 0.022 0.000 1.209 78 P CA 0.216 63.344 63.100 0.047 0.000 0.776 78 P CB 1.095 32.866 31.700 0.119 0.000 0.876 79 S N 1.975 117.703 115.700 0.047 0.000 2.383 79 S HA 0.071 4.542 4.470 0.001 0.000 0.227 79 S C 0.919 175.535 174.600 0.027 0.000 1.026 79 S CA 0.705 58.924 58.200 0.033 0.000 0.981 79 S CB -0.392 62.833 63.200 0.042 0.000 0.818 79 S HN 0.772 nan 8.310 nan 0.000 0.472 80 A N 1.506 124.351 122.820 0.042 0.000 2.601 80 A HA 0.507 4.827 4.320 0.001 0.000 0.292 80 A C -3.210 174.410 177.584 0.060 0.000 1.284 80 A CA -1.110 50.950 52.037 0.039 0.000 0.893 80 A CB 0.447 19.467 19.000 0.033 0.000 1.440 80 A HN 0.301 nan 8.150 nan 0.000 0.510 81 P HA 0.237 nan 4.420 nan 0.000 0.271 81 P C 0.527 177.881 177.300 0.090 0.000 1.220 81 P CA 0.579 63.746 63.100 0.112 0.000 0.768 81 P CB 1.016 32.806 31.700 0.151 0.000 0.848 82 T N -0.197 114.412 114.554 0.091 0.000 3.393 82 T HA 0.207 4.557 4.350 0.001 0.000 0.298 82 T C 0.181 174.928 174.700 0.079 0.000 1.004 82 T CA -0.463 61.681 62.100 0.074 0.000 0.956 82 T CB -0.503 68.400 68.868 0.060 0.000 1.182 82 T HN 0.130 nan 8.240 nan 0.000 0.497 83 L N 2.762 124.044 121.223 0.099 0.000 2.426 83 L HA 0.628 4.969 4.340 0.001 0.000 0.271 83 L C -0.304 176.617 176.870 0.085 0.000 1.169 83 L CA 0.903 55.803 54.840 0.100 0.000 0.836 83 L CB 0.822 42.950 42.059 0.116 0.000 1.112 83 L HN 0.311 nan 8.230 nan 0.000 0.465 84 T N 4.672 119.276 114.554 0.084 0.000 2.916 84 T HA 0.268 4.619 4.350 0.001 0.000 0.292 84 T C 0.656 175.409 174.700 0.088 0.000 1.064 84 T CA -0.442 61.700 62.100 0.071 0.000 1.011 84 T CB 1.484 70.387 68.868 0.058 0.000 1.152 84 T HN 0.617 nan 8.240 nan 0.000 0.510 85 L N 1.909 123.171 121.223 0.065 0.000 2.131 85 L HA 0.074 4.415 4.340 0.001 0.000 0.210 85 L C 2.428 179.372 176.870 0.124 0.000 1.092 85 L CA 2.230 57.117 54.840 0.077 0.000 0.759 85 L CB -1.252 40.825 42.059 0.030 0.000 0.903 85 L HN 0.840 nan 8.230 nan 0.000 0.435 86 A N -0.255 122.613 122.820 0.081 0.000 1.883 86 A HA -0.248 4.072 4.320 0.001 0.000 0.217 86 A C 2.307 179.929 177.584 0.064 0.000 1.186 86 A CA 2.108 54.183 52.037 0.063 0.000 0.624 86 A CB -0.511 18.514 19.000 0.041 0.000 0.822 86 A HN 0.537 nan 8.150 nan 0.000 0.444 87 K N -1.501 118.943 120.400 0.074 0.000 2.057 87 K HA -0.111 4.210 4.320 0.001 0.000 0.207 87 K C 1.796 178.433 176.600 0.062 0.000 1.049 87 K CA 1.506 57.828 56.287 0.059 0.000 0.931 87 K CB -0.387 32.154 32.500 0.068 0.000 0.714 87 K HN 0.498 nan 8.250 nan 0.000 0.440 88 F N 2.985 122.921 119.950 -0.023 0.000 2.161 88 F HA -0.215 4.313 4.527 0.001 0.000 0.300 88 F C 1.655 177.417 175.800 -0.063 0.000 1.089 88 F CA 1.454 59.427 58.000 -0.045 0.000 1.282 88 F CB -0.136 38.835 39.000 -0.048 0.000 1.010 88 F HN 0.030 nan 8.300 nan 0.000 0.485 89 N N 0.365 119.069 118.700 0.006 0.000 2.331 89 N HA -0.146 4.595 4.740 0.001 0.000 0.180 89 N C 1.652 177.066 175.510 -0.160 0.000 1.019 89 N CA 1.133 54.127 53.050 -0.093 0.000 0.881 89 N CB -0.437 38.069 38.487 0.033 0.000 0.972 89 N HN 0.553 nan 8.380 nan 0.000 0.435 90 Q N 0.312 120.042 119.800 -0.117 0.000 2.436 90 Q HA 0.052 4.393 4.340 0.001 0.000 0.209 90 Q C -0.001 175.901 176.000 -0.162 0.000 0.965 90 Q CA 0.174 55.911 55.803 -0.109 0.000 0.910 90 Q CB 0.385 29.087 28.738 -0.060 0.000 0.980 90 Q HN 0.064 nan 8.270 nan 0.000 0.491 91 V N 1.891 121.650 119.914 -0.259 0.000 2.521 91 V HA 0.034 4.154 4.120 0.001 0.000 0.286 91 V C 0.216 176.116 176.094 -0.324 0.000 1.034 91 V CA 0.476 62.595 62.300 -0.302 0.000 1.045 91 V CB 1.198 32.768 31.823 -0.423 0.000 0.974 91 V HN 0.107 nan 8.190 nan 0.000 0.480 92 T N 4.196 118.600 114.554 -0.251 0.000 2.841 92 T HA 0.413 4.763 4.350 0.001 0.000 0.283 92 T C -0.203 174.346 174.700 -0.251 0.000 1.000 92 T CA -0.536 61.425 62.100 -0.232 0.000 0.977 92 T CB 1.724 70.498 68.868 -0.157 0.000 0.979 92 T HN 0.323 nan 8.240 nan 0.000 0.446 93 V N 2.930 122.683 119.914 -0.270 0.000 2.644 93 V HA 0.340 4.461 4.120 0.001 0.000 0.305 93 V C 1.582 177.561 176.094 -0.192 0.000 1.053 93 V CA 1.926 64.061 62.300 -0.276 0.000 1.186 93 V CB 0.256 31.932 31.823 -0.246 0.000 0.895 93 V HN 1.315 nan 8.190 nan 0.000 0.490 94 G N 3.877 112.568 108.800 -0.182 0.000 2.213 94 G HA2 -0.212 3.748 3.960 0.001 0.000 0.226 94 G HA3 -0.212 3.748 3.960 0.001 0.000 0.226 94 G C 0.196 175.051 174.900 -0.075 0.000 0.992 94 G CA 0.023 45.058 45.100 -0.108 0.000 0.632 94 G HN 0.534 nan 8.290 nan 0.000 0.511 95 M N 2.454 121.998 119.600 -0.094 0.000 2.252 95 M HA 0.349 4.829 4.480 0.001 0.000 0.333 95 M C 1.609 177.935 176.300 0.043 0.000 1.111 95 M CA 0.971 56.249 55.300 -0.036 0.000 1.140 95 M CB 0.433 33.002 32.600 -0.052 0.000 1.538 95 M HN 0.496 nan 8.290 nan 0.000 0.448 96 T N -0.973 113.622 114.554 0.068 0.000 2.788 96 T HA 0.191 4.542 4.350 0.001 0.000 0.287 96 T C 1.033 175.850 174.700 0.195 0.000 1.007 96 T CA -0.646 61.524 62.100 0.116 0.000 1.005 96 T CB 0.895 69.796 68.868 0.054 0.000 1.012 96 T HN 0.819 nan 8.240 nan 0.000 0.530 97 R N 0.420 120.997 120.500 0.129 0.000 2.117 97 R HA -0.153 4.188 4.340 0.001 0.000 0.243 97 R C 2.412 178.726 176.300 0.024 0.000 1.143 97 R CA 1.685 57.761 56.100 -0.040 0.000 0.968 97 R CB -1.056 29.048 30.300 -0.328 0.000 0.863 97 R HN 0.826 nan 8.270 nan 0.000 0.444 98 A N 0.691 123.523 122.820 0.020 0.000 1.855 98 A HA -0.201 4.120 4.320 0.001 0.000 0.215 98 A C 2.075 179.681 177.584 0.037 0.000 1.191 98 A CA 1.484 53.534 52.037 0.022 0.000 0.613 98 A CB -0.532 18.476 19.000 0.013 0.000 0.829 98 A HN 0.512 nan 8.150 nan 0.000 0.442 99 Q N -0.489 119.336 119.800 0.041 0.000 2.135 99 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 99 Q C 2.130 178.152 176.000 0.036 0.000 0.981 99 Q CA 1.686 57.506 55.803 0.029 0.000 0.856 99 Q CB -0.364 28.383 28.738 0.015 0.000 0.902 99 Q HN 0.505 nan 8.270 nan 0.000 0.425 100 V N 0.906 120.867 119.914 0.078 0.000 2.307 100 V HA -0.247 3.873 4.120 0.001 0.000 0.245 100 V C 2.142 178.288 176.094 0.087 0.000 1.045 100 V CA 1.490 63.846 62.300 0.093 0.000 1.024 100 V CB -0.462 31.501 31.823 0.232 0.000 0.651 100 V HN 0.365 nan 8.190 nan 0.000 0.449 101 L N 0.041 121.317 121.223 0.088 0.000 2.131 101 L HA -0.145 4.196 4.340 0.001 0.000 0.210 101 L C 2.598 179.502 176.870 0.056 0.000 1.092 101 L CA 1.446 56.330 54.840 0.073 0.000 0.759 101 L CB -0.650 41.442 42.059 0.055 0.000 0.903 101 L HN 0.382 nan 8.230 nan 0.000 0.435 102 A N -0.880 121.965 122.820 0.042 0.000 2.016 102 A HA -0.107 4.213 4.320 0.001 0.000 0.217 102 A C 2.307 179.909 177.584 0.029 0.000 1.162 102 A CA 1.675 53.732 52.037 0.033 0.000 0.662 102 A CB -0.538 18.476 19.000 0.023 0.000 0.812 102 A HN 0.324 nan 8.150 nan 0.000 0.450 103 T N -0.299 114.270 114.554 0.025 0.000 2.857 103 T HA -0.072 4.279 4.350 0.001 0.000 0.266 103 T C 1.841 176.560 174.700 0.032 0.000 1.048 103 T CA 1.944 64.053 62.100 0.014 0.000 1.139 103 T CB -0.281 68.580 68.868 -0.012 0.000 0.874 103 T HN 0.619 nan 8.240 nan 0.000 0.455 104 V N -1.891 118.053 119.914 0.051 0.000 3.565 104 V HA 0.653 4.773 4.120 0.001 0.000 0.260 104 V C 0.837 176.978 176.094 0.079 0.000 1.231 104 V CA 0.405 62.749 62.300 0.073 0.000 1.100 104 V CB -0.523 31.357 31.823 0.096 0.000 0.807 104 V HN 0.540 nan 8.190 nan 0.000 0.454 105 G N 0.940 109.782 108.800 0.070 0.000 3.363 105 G HA2 -0.082 3.879 3.960 0.001 0.000 0.685 105 G HA3 -0.082 3.879 3.960 0.001 0.000 0.685 105 G C -0.164 174.783 174.900 0.078 0.000 1.199 105 G CA 0.006 45.148 45.100 0.070 0.000 0.946 105 G HN 0.182 nan 8.290 nan 0.000 0.558 106 Q N 1.192 121.032 119.800 0.065 0.000 2.112 106 Q HA -0.127 4.213 4.340 0.001 0.000 0.206 106 Q C 2.473 178.520 176.000 0.079 0.000 0.987 106 Q CA 2.167 58.010 55.803 0.066 0.000 0.858 106 Q CB -0.217 28.552 28.738 0.052 0.000 0.905 106 Q HN 1.271 nan 8.270 nan 0.000 0.420 107 G N -0.195 108.651 108.800 0.077 0.000 3.088 107 G HA2 0.040 4.001 3.960 0.001 0.000 0.212 107 G HA3 0.040 4.001 3.960 0.001 0.000 0.212 107 G C 1.037 176.004 174.900 0.112 0.000 1.173 107 G CA 0.033 45.182 45.100 0.083 0.000 0.779 107 G HN 0.194 nan 8.290 nan 0.000 0.540 108 S N -0.612 115.167 115.700 0.132 0.000 2.558 108 S HA 0.132 4.602 4.470 0.001 0.000 0.217 108 S C 0.665 175.416 174.600 0.251 0.000 0.975 108 S CA -0.173 58.134 58.200 0.179 0.000 0.912 108 S CB 0.148 63.438 63.200 0.150 0.000 0.776 108 S HN 0.397 nan 8.310 nan 0.000 0.526 109 c N 1.732 120.460 118.600 0.213 0.000 2.614 109 c HA 0.826 5.397 4.570 0.001 0.000 0.320 109 c C 0.530 174.765 174.090 0.241 0.000 1.200 109 c CA -0.969 55.498 56.329 0.231 0.000 1.700 109 c CB 1.475 44.093 42.510 0.180 0.000 2.275 109 c HN 0.487 nan 8.230 nan 0.000 0.492 110 T N -1.563 113.157 114.554 0.276 0.000 2.901 110 T HA 0.571 4.922 4.350 0.001 0.000 0.293 110 T C -0.650 174.193 174.700 0.237 0.000 1.084 110 T CA -0.385 61.851 62.100 0.226 0.000 1.008 110 T CB 1.270 70.261 68.868 0.204 0.000 1.170 110 T HN 0.532 nan 8.240 nan 0.000 0.509 111 T N 2.490 117.181 114.554 0.228 0.000 2.729 111 T HA 0.149 4.499 4.350 0.001 0.000 0.296 111 T C 0.022 174.910 174.700 0.315 0.000 0.928 111 T CA -0.496 61.773 62.100 0.282 0.000 1.045 111 T CB 0.408 69.453 68.868 0.295 0.000 0.902 111 T HN 0.690 nan 8.240 nan 0.000 0.500 112 W N 4.031 125.409 121.300 0.129 0.000 2.480 112 W HA 0.303 4.964 4.660 0.001 0.000 0.299 112 W C 0.705 177.276 176.519 0.086 0.000 1.187 112 W CA 0.256 57.637 57.345 0.061 0.000 1.347 112 W CB -0.231 29.266 29.460 0.063 0.000 1.121 112 W HN 0.530 nan 8.180 nan 0.000 0.533 113 S N 0.041 115.900 115.700 0.266 0.000 2.536 113 S HA 0.468 4.939 4.470 0.001 0.000 0.271 113 S C -1.584 173.135 174.600 0.198 0.000 1.134 113 S CA -0.608 57.670 58.200 0.129 0.000 0.897 113 S CB 1.562 64.674 63.200 -0.147 0.000 1.094 113 S HN 0.130 nan 8.310 nan 0.000 0.473 114 E N 3.155 123.504 120.200 0.249 0.000 2.307 114 E HA 0.400 4.751 4.350 0.001 0.000 0.280 114 E C -2.184 174.560 176.600 0.240 0.000 0.900 114 E CA -0.583 55.945 56.400 0.213 0.000 0.790 114 E CB 1.393 31.309 29.700 0.360 0.000 1.261 114 E HN 0.723 nan 8.360 nan 0.000 0.405 115 Y N 4.253 124.436 120.300 -0.197 0.000 2.421 115 Y HA 0.437 4.987 4.550 0.001 0.000 0.339 115 Y C -1.888 173.774 175.900 -0.396 0.000 0.996 115 Y CA -0.864 57.153 58.100 -0.139 0.000 1.046 115 Y CB 1.376 39.817 38.460 -0.032 0.000 1.226 115 Y HN 0.517 nan 8.280 nan 0.000 0.445 116 Y N 7.957 128.034 120.300 -0.371 0.000 2.721 116 Y HA 0.305 4.856 4.550 0.001 0.000 0.328 116 Y C -1.878 173.659 175.900 -0.605 0.000 1.003 116 Y CA -2.298 55.559 58.100 -0.405 0.000 1.275 116 Y CB 0.921 39.327 38.460 -0.090 0.000 1.097 116 Y HN 0.543 nan 8.280 nan 0.000 0.514 117 P HA -0.101 nan 4.420 nan 0.000 0.226 117 P C 0.827 178.070 177.300 -0.094 0.000 1.153 117 P CA 1.057 63.857 63.100 -0.499 0.000 0.777 117 P CB 0.475 31.991 31.700 -0.305 0.000 0.794 118 A N -2.093 120.705 122.820 -0.036 0.000 2.564 118 A HA 0.169 4.490 4.320 0.001 0.000 0.279 118 A C 0.129 177.736 177.584 0.038 0.000 1.232 118 A CA -0.632 51.414 52.037 0.016 0.000 0.950 118 A CB -1.037 17.957 19.000 -0.010 0.000 1.138 118 A HN 0.019 nan 8.150 nan 0.000 0.526 119 Y N 1.814 122.108 120.300 -0.010 0.000 2.987 119 Y HA 0.046 4.596 4.550 0.001 0.000 0.339 119 Y C -1.006 174.884 175.900 -0.016 0.000 1.272 119 Y CA -0.118 57.967 58.100 -0.025 0.000 1.562 119 Y CB 0.791 39.271 38.460 0.033 0.000 1.253 119 Y HN 0.271 nan 8.280 nan 0.000 0.604 120 P HA -0.023 nan 4.420 nan 0.000 0.245 120 P C -0.041 176.849 177.300 -0.683 0.000 1.212 120 P CA 0.378 62.716 63.100 -1.271 0.000 0.774 120 P CB 0.138 31.366 31.700 -0.786 0.000 0.999 121 S N 0.609 116.103 115.700 -0.343 0.000 2.576 121 S HA 0.150 4.621 4.470 0.001 0.000 0.276 121 S C 1.313 175.826 174.600 -0.146 0.000 1.339 121 S CA 0.129 58.207 58.200 -0.204 0.000 1.039 121 S CB 0.260 63.395 63.200 -0.107 0.000 0.902 121 S HN 0.237 nan 8.310 nan 0.000 0.516 122 T N 1.869 116.364 114.554 -0.098 0.000 3.107 122 T HA 0.395 4.746 4.350 0.001 0.000 0.249 122 T C 0.639 175.387 174.700 0.080 0.000 1.096 122 T CA 0.154 62.285 62.100 0.051 0.000 1.012 122 T CB -0.294 68.588 68.868 0.022 0.000 0.977 122 T HN 0.824 nan 8.240 nan 0.000 0.527 123 A N 0.783 123.612 122.820 0.016 0.000 2.520 123 A HA 0.546 4.867 4.320 0.001 0.000 0.245 123 A C 1.655 179.239 177.584 0.000 0.000 1.072 123 A CA 0.196 52.237 52.037 0.006 0.000 0.761 123 A CB -0.989 18.006 19.000 -0.008 0.000 1.004 123 A HN 1.399 nan 8.150 nan 0.000 0.499 124 G N 1.030 109.826 108.800 -0.006 0.000 2.176 124 G HA2 -0.102 3.859 3.960 0.001 0.000 0.253 124 G HA3 -0.102 3.859 3.960 0.001 0.000 0.253 124 G C 0.519 175.378 174.900 -0.069 0.000 0.979 124 G CA 0.171 45.255 45.100 -0.026 0.000 0.641 124 G HN 2.103 nan 8.290 nan 0.000 0.530 125 V N 2.546 122.413 119.914 -0.079 0.000 2.644 125 V HA 0.487 4.607 4.120 0.001 0.000 0.305 125 V C 0.962 176.975 176.094 -0.135 0.000 1.053 125 V CA 1.504 63.666 62.300 -0.231 0.000 1.186 125 V CB 0.754 32.426 31.823 -0.252 0.000 0.895 125 V HN 1.194 nan 8.190 nan 0.000 0.490 126 T N 5.677 120.149 114.554 -0.137 0.000 2.888 126 T HA 0.707 5.057 4.350 0.001 0.000 0.284 126 T C -0.836 173.890 174.700 0.044 0.000 1.017 126 T CA -0.837 61.283 62.100 0.034 0.000 1.022 126 T CB 1.671 70.609 68.868 0.117 0.000 1.013 126 T HN 0.955 nan 8.240 nan 0.000 0.465 127 L N 1.453 122.778 121.223 0.170 0.000 2.470 127 L HA 0.708 5.048 4.340 0.001 0.000 0.268 127 L C -0.993 176.101 176.870 0.373 0.000 0.964 127 L CA -0.257 54.702 54.840 0.198 0.000 0.839 127 L CB 2.455 44.574 42.059 0.099 0.000 1.276 127 L HN 0.826 nan 8.230 nan 0.000 0.403 128 S N 5.331 121.235 115.700 0.339 0.000 2.449 128 S HA 0.704 5.175 4.470 0.001 0.000 0.310 128 S C -0.642 174.277 174.600 0.532 0.000 1.096 128 S CA -0.512 57.989 58.200 0.501 0.000 1.095 128 S CB 1.026 64.446 63.200 0.367 0.000 1.007 128 S HN 0.548 nan 8.310 nan 0.000 0.474 129 L N 3.170 124.755 121.223 0.603 0.000 2.309 129 L HA 0.504 4.844 4.340 0.001 0.000 0.282 129 L C 0.242 177.424 176.870 0.520 0.000 1.036 129 L CA -0.581 54.551 54.840 0.487 0.000 0.806 129 L CB 1.576 43.879 42.059 0.408 0.000 1.220 129 L HN 0.646 nan 8.230 nan 0.000 0.429 130 S N 1.303 117.213 115.700 0.350 0.000 2.429 130 S HA 0.634 5.105 4.470 0.001 0.000 0.302 130 S C -0.565 173.892 174.600 -0.239 0.000 1.115 130 S CA -0.769 57.464 58.200 0.054 0.000 1.095 130 S CB 1.164 64.299 63.200 -0.108 0.000 0.987 130 S HN 0.554 nan 8.310 nan 0.000 0.474 131 c N 2.985 121.302 118.600 -0.473 0.000 2.634 131 c HA 0.828 5.399 4.570 0.001 0.000 0.313 131 c C -0.871 172.831 174.090 -0.646 0.000 1.198 131 c CA -0.813 55.297 56.329 -0.364 0.000 1.605 131 c CB 0.515 43.029 42.510 0.006 0.000 2.196 131 c HN 0.911 nan 8.230 nan 0.000 0.486 132 F N 0.926 120.932 119.950 0.094 0.000 2.588 132 F HA 0.469 4.997 4.527 0.001 0.000 0.314 132 F C 0.247 176.082 175.800 0.059 0.000 1.069 132 F CA -0.775 57.264 58.000 0.065 0.000 0.931 132 F CB 1.069 40.090 39.000 0.034 0.000 1.260 132 F HN 0.631 nan 8.300 nan 0.000 0.465 133 D N -0.165 120.365 120.400 0.218 0.000 2.414 133 D HA 0.152 4.792 4.640 0.001 0.000 0.259 133 D C 1.088 177.466 176.300 0.130 0.000 1.269 133 D CA -0.506 53.578 54.000 0.141 0.000 1.028 133 D CB 0.177 41.034 40.800 0.095 0.000 1.093 133 D HN 0.246 nan 8.370 nan 0.000 0.545 134 V N 0.045 120.011 119.914 0.086 0.000 2.546 134 V HA -0.246 3.875 4.120 0.001 0.000 0.254 134 V C 1.067 177.188 176.094 0.045 0.000 1.076 134 V CA 2.394 64.731 62.300 0.061 0.000 1.087 134 V CB -0.764 31.085 31.823 0.044 0.000 0.674 134 V HN 0.510 nan 8.190 nan 0.000 0.470 135 D N -0.776 119.654 120.400 0.050 0.000 2.431 135 D HA 0.212 4.853 4.640 0.001 0.000 0.227 135 D C 1.517 177.834 176.300 0.028 0.000 1.030 135 D CA 0.769 54.786 54.000 0.027 0.000 0.897 135 D CB -0.296 40.518 40.800 0.025 0.000 1.058 135 D HN 0.442 nan 8.370 nan 0.000 0.500 146 S N 0.105 115.879 115.700 0.124 0.000 2.671 146 S HA 1.004 5.475 4.470 0.001 0.000 0.277 146 S C -0.383 174.268 174.600 0.085 0.000 1.165 146 S CA -0.145 58.075 58.200 0.034 0.000 0.822 146 S CB 1.962 65.121 63.200 -0.068 0.000 1.150 146 S HN 2.454 nan 8.310 nan 0.000 0.479 147 A N 0.355 123.195 122.820 0.033 0.000 2.594 147 A HA 0.770 5.091 4.320 0.001 0.000 0.291 147 A C -1.427 176.375 177.584 0.363 0.000 1.105 147 A CA -0.656 51.466 52.037 0.143 0.000 0.694 147 A CB 1.229 20.270 19.000 0.068 0.000 1.291 147 A HN 1.076 nan 8.150 nan 0.000 0.410 148 H N 1.198 120.514 119.070 0.409 0.000 2.505 148 H HA 0.690 5.247 4.556 0.001 0.000 0.338 148 H C -1.762 173.874 175.328 0.512 0.000 1.057 148 H CA -0.712 55.686 56.048 0.582 0.000 1.202 148 H CB 0.831 31.095 29.762 0.837 0.000 1.466 148 H HN 0.519 nan 8.280 nan 0.000 0.499 149 L N 6.335 127.783 121.223 0.375 0.000 2.349 149 L HA 0.317 4.657 4.340 0.001 0.000 0.278 149 L C -1.269 175.635 176.870 0.058 0.000 0.996 149 L CA -0.908 53.938 54.840 0.010 0.000 0.825 149 L CB 1.211 43.320 42.059 0.083 0.000 1.243 149 L HN 0.618 nan 8.230 nan 0.000 0.412 150 W N 2.963 124.001 121.300 -0.436 0.000 2.761 150 W HA 0.847 5.507 4.660 0.001 0.000 0.340 150 W C -1.785 174.483 176.519 -0.418 0.000 1.072 150 W CA -0.943 56.260 57.345 -0.236 0.000 1.215 150 W CB 0.730 30.041 29.460 -0.249 0.000 1.420 150 W HN 0.041 nan 8.180 nan 0.000 0.519 151 F N 1.156 121.185 119.950 0.132 0.000 2.588 151 F HA 0.716 5.244 4.527 0.001 0.000 0.314 151 F C -0.011 175.835 175.800 0.076 0.000 1.069 151 F CA -1.277 56.746 58.000 0.039 0.000 0.931 151 F CB 2.550 41.562 39.000 0.020 0.000 1.260 151 F HN 0.267 nan 8.300 nan 0.000 0.465 152 T N 1.089 115.774 114.554 0.219 0.000 2.848 152 T HA 0.279 4.629 4.350 0.001 0.000 0.285 152 T C -0.856 173.909 174.700 0.108 0.000 0.995 152 T CA -0.714 61.470 62.100 0.140 0.000 0.970 152 T CB 1.251 70.180 68.868 0.101 0.000 0.976 152 T HN 0.632 nan 8.240 nan 0.000 0.441 153 D N 2.078 122.518 120.400 0.067 0.000 2.737 153 D HA -0.211 4.430 4.640 0.001 0.000 0.233 153 D C 1.216 177.555 176.300 0.064 0.000 1.155 153 D CA 1.880 55.908 54.000 0.047 0.000 0.667 153 D CB -1.093 39.728 40.800 0.035 0.000 1.060 153 D HN 1.275 nan 8.370 nan 0.000 0.427 154 G N -2.059 106.797 108.800 0.093 0.000 2.159 154 G HA2 -0.283 3.677 3.960 0.001 0.000 0.256 154 G HA3 -0.283 3.677 3.960 0.001 0.000 0.256 154 G C 0.258 175.292 174.900 0.223 0.000 0.977 154 G CA 0.274 45.420 45.100 0.077 0.000 0.652 154 G HN 0.564 nan 8.290 nan 0.000 0.531 155 V N 1.061 121.135 119.914 0.266 0.000 2.448 155 V HA 0.625 4.746 4.120 0.001 0.000 0.295 155 V C 0.579 176.720 176.094 0.077 0.000 1.025 155 V CA -0.967 61.448 62.300 0.191 0.000 0.859 155 V CB 1.764 33.623 31.823 0.061 0.000 0.988 155 V HN 0.439 nan 8.190 nan 0.000 0.431 156 L N 4.903 126.030 121.223 -0.160 0.000 2.534 156 L HA 0.122 4.463 4.340 0.001 0.000 0.271 156 L C 1.300 177.860 176.870 -0.518 0.000 1.178 156 L CA 1.010 55.416 54.840 -0.724 0.000 0.907 156 L CB 0.530 42.161 42.059 -0.713 0.000 1.164 156 L HN 0.681 nan 8.230 nan 0.000 0.482 157 Q N 4.102 123.527 119.800 -0.624 0.000 2.391 157 Q HA 0.391 4.731 4.340 0.001 0.000 0.211 157 Q C 0.587 176.192 176.000 -0.658 0.000 0.908 157 Q CA 0.681 56.226 55.803 -0.431 0.000 0.920 157 Q CB 0.980 29.644 28.738 -0.123 0.000 1.056 157 Q HN 0.876 nan 8.270 nan 0.000 0.523 158 G N 0.845 108.864 108.800 -1.302 0.000 2.328 158 G HA2 0.425 4.386 3.960 0.001 0.000 0.295 158 G HA3 0.425 4.386 3.960 0.001 0.000 0.295 158 G C -1.799 171.905 174.900 -1.992 0.000 1.413 158 G CA -0.803 43.400 45.100 -1.495 0.000 0.817 158 G HN 0.041 nan 8.290 nan 0.000 0.546 159 K N -0.855 118.795 120.400 -1.251 0.000 2.546 159 K HA 0.847 5.168 4.320 0.001 0.000 0.264 159 K C -1.018 175.611 176.600 0.049 0.000 0.937 159 K CA -1.168 54.762 56.287 -0.595 0.000 0.833 159 K CB 2.976 35.172 32.500 -0.507 0.000 1.378 159 K HN 0.710 nan 8.250 nan 0.000 0.432 160 R N 1.261 121.947 120.500 0.310 0.000 2.668 160 R HA 0.208 4.548 4.340 0.001 0.000 0.272 160 R C -1.745 174.277 176.300 -0.463 0.000 1.019 160 R CA -0.434 55.681 56.100 0.025 0.000 0.894 160 R CB 2.199 32.523 30.300 0.040 0.000 1.228 160 R HN 0.934 nan 8.270 nan 0.000 0.460 161 Q N 2.013 121.210 119.800 -1.006 0.000 2.495 161 Q HA 0.570 4.910 4.340 0.001 0.000 0.287 161 Q C -1.653 173.686 176.000 -1.102 0.000 1.078 161 Q CA -0.709 54.436 55.803 -1.096 0.000 0.793 161 Q CB 1.851 29.720 28.738 -1.449 0.000 1.459 161 Q HN 0.468 nan 8.270 nan 0.000 0.422 162 W N 1.280 122.476 121.300 -0.175 0.000 2.968 162 W HA 0.295 4.955 4.660 0.001 0.000 0.337 162 W C -0.795 175.670 176.519 -0.090 0.000 1.060 162 W CA -0.501 56.786 57.345 -0.097 0.000 1.240 162 W CB 1.619 31.051 29.460 -0.047 0.000 1.370 162 W HN 0.918 nan 8.180 nan 0.000 0.459 163 D N 1.532 121.988 120.400 0.093 0.000 2.911 163 D HA -0.198 4.443 4.640 0.001 0.000 0.227 163 D C 0.012 176.325 176.300 0.022 0.000 1.164 163 D CA 1.049 55.085 54.000 0.060 0.000 0.782 163 D CB -1.276 39.578 40.800 0.090 0.000 1.094 163 D HN 0.279 nan 8.370 nan 0.000 0.425 164 L N 0.152 121.353 121.223 -0.037 0.000 2.417 164 L HA 0.360 4.701 4.340 0.001 0.000 0.268 164 L C 1.201 178.057 176.870 -0.022 0.000 1.158 164 L CA -0.257 54.557 54.840 -0.044 0.000 0.819 164 L CB 1.202 43.182 42.059 -0.131 0.000 1.112 164 L HN -0.035 nan 8.230 nan 0.000 0.458 165 V N 0.000 119.916 119.914 0.004 0.000 2.409 165 V HA 0.000 4.121 4.120 0.001 0.000 0.244 165 V CA 0.000 62.307 62.300 0.012 0.000 1.235 165 V CB 0.000 31.833 31.823 0.017 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556