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 2nsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 1 G C 0.000 174.852 174.900 -0.081 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 1.314 122.435 121.223 -0.169 0.000 2.357 2 L HA 0.616 4.922 4.340 -0.056 0.000 0.273 2 L C 1.419 178.174 176.870 -0.191 0.000 1.080 2 L CA -0.368 54.220 54.840 -0.420 0.000 0.803 2 L CB 1.600 42.911 42.059 -1.248 0.000 1.174 2 L HN 0.821 nan 8.230 nan 0.000 0.443 3 S N 0.114 115.724 115.700 -0.150 0.000 2.589 3 S HA 0.078 4.514 4.470 -0.056 0.000 0.265 3 S C 0.723 175.381 174.600 0.097 0.000 1.342 3 S CA -0.493 57.702 58.200 -0.008 0.000 1.005 3 S CB 0.513 63.701 63.200 -0.020 0.000 0.909 3 S HN 0.627 nan 8.310 nan 0.000 0.555 4 D N 2.049 122.545 120.400 0.160 0.000 2.133 4 D HA -0.080 4.526 4.640 -0.056 0.000 0.195 4 D C 2.101 178.492 176.300 0.152 0.000 0.997 4 D CA 1.820 55.941 54.000 0.201 0.000 0.840 4 D CB -1.108 39.768 40.800 0.127 0.000 0.947 4 D HN 0.798 nan 8.370 nan 0.000 0.452 5 G N 0.714 109.559 108.800 0.076 0.000 2.440 5 G HA2 -0.275 3.651 3.960 -0.056 0.000 0.218 5 G HA3 -0.275 3.651 3.960 -0.056 0.000 0.218 5 G C 1.594 176.511 174.900 0.029 0.000 1.154 5 G CA 0.677 45.805 45.100 0.047 0.000 0.767 5 G HN 0.302 nan 8.290 nan 0.000 0.552 6 E N -0.431 119.749 120.200 -0.034 0.000 2.047 6 E HA -0.108 4.208 4.350 -0.056 0.000 0.191 6 E C 2.206 178.747 176.600 -0.099 0.000 0.987 6 E CA 0.673 56.997 56.400 -0.127 0.000 0.799 6 E CB -0.213 29.327 29.700 -0.266 0.000 0.752 6 E HN 0.699 nan 8.360 nan 0.000 0.449 7 W N 1.519 122.824 121.300 0.007 0.000 2.321 7 W HA -0.257 4.366 4.660 -0.062 0.000 0.306 7 W C 2.613 179.139 176.519 0.012 0.000 1.217 7 W CA 1.138 58.485 57.345 0.004 0.000 1.257 7 W CB -0.146 29.313 29.460 -0.001 0.000 1.145 7 W HN 0.202 nan 8.180 nan 0.000 0.509 8 Q N 0.241 120.185 119.800 0.239 0.000 2.084 8 Q HA -0.264 4.042 4.340 -0.056 0.000 0.202 8 Q C 2.270 178.342 176.000 0.121 0.000 0.978 8 Q CA 1.634 57.527 55.803 0.151 0.000 0.844 8 Q CB -0.281 28.520 28.738 0.104 0.000 0.898 8 Q HN 0.382 nan 8.270 nan 0.000 0.426 9 Q N -0.416 119.440 119.800 0.094 0.000 2.061 9 Q HA -0.161 4.146 4.340 -0.056 0.000 0.204 9 Q C 2.283 178.352 176.000 0.116 0.000 0.984 9 Q CA 1.770 57.621 55.803 0.080 0.000 0.846 9 Q CB -0.217 28.546 28.738 0.041 0.000 0.902 9 Q HN 0.310 nan 8.270 nan 0.000 0.421 10 V N 1.669 121.659 119.914 0.126 0.000 2.252 10 V HA -0.285 3.801 4.120 -0.056 0.000 0.249 10 V C 2.351 178.569 176.094 0.207 0.000 1.056 10 V CA 1.797 64.198 62.300 0.169 0.000 1.022 10 V CB -0.646 31.293 31.823 0.193 0.000 0.641 10 V HN 0.327 nan 8.190 nan 0.000 0.445 11 L N 0.092 121.437 121.223 0.203 0.000 2.217 11 L HA -0.112 4.195 4.340 -0.056 0.000 0.211 11 L C 2.454 179.420 176.870 0.160 0.000 1.107 11 L CA 1.302 56.252 54.840 0.183 0.000 0.783 11 L CB -0.736 41.401 42.059 0.131 0.000 0.919 11 L HN 0.479 nan 8.230 nan 0.000 0.442 12 N N 0.575 119.348 118.700 0.122 0.000 2.106 12 N HA -0.145 4.561 4.740 -0.056 0.000 0.188 12 N C 1.859 177.397 175.510 0.046 0.000 1.029 12 N CA 1.362 54.458 53.050 0.076 0.000 0.848 12 N CB 0.173 38.697 38.487 0.061 0.000 1.007 12 N HN 0.073 nan 8.380 nan 0.000 0.423 13 V N 0.886 120.841 119.914 0.068 0.000 2.324 13 V HA -0.234 3.852 4.120 -0.056 0.000 0.250 13 V C 2.162 178.223 176.094 -0.054 0.000 1.060 13 V CA 1.628 63.921 62.300 -0.011 0.000 1.042 13 V CB -0.805 31.057 31.823 0.066 0.000 0.650 13 V HN 0.530 nan 8.190 nan 0.000 0.450 14 W N 1.040 122.272 121.300 -0.114 0.000 2.374 14 W HA -0.141 4.486 4.660 -0.055 0.000 0.288 14 W C 2.208 178.632 176.519 -0.158 0.000 1.218 14 W CA 1.435 58.699 57.345 -0.136 0.000 1.245 14 W CB -0.414 29.001 29.460 -0.075 0.000 1.126 14 W HN 0.404 nan 8.180 nan 0.000 0.545 15 G N 1.019 109.798 108.800 -0.036 0.000 2.475 15 G HA2 -0.331 3.595 3.960 -0.056 0.000 0.220 15 G HA3 -0.331 3.595 3.960 -0.056 0.000 0.220 15 G C 1.547 176.299 174.900 -0.246 0.000 1.125 15 G CA 1.189 46.222 45.100 -0.112 0.000 0.755 15 G HN 0.285 nan 8.290 nan 0.000 0.565 16 K N -0.085 120.113 120.400 -0.337 0.000 2.025 16 K HA 0.007 4.293 4.320 -0.056 0.000 0.207 16 K C 2.541 178.769 176.600 -0.620 0.000 1.049 16 K CA 1.102 57.123 56.287 -0.443 0.000 0.933 16 K CB -0.343 31.724 32.500 -0.722 0.000 0.714 16 K HN 0.214 nan 8.250 nan 0.000 0.438 17 V N 2.113 121.468 119.914 -0.931 0.000 2.343 17 V HA -0.229 3.857 4.120 -0.056 0.000 0.247 17 V C 1.894 177.441 176.094 -0.912 0.000 1.051 17 V CA 1.803 63.282 62.300 -1.369 0.000 1.036 17 V CB -0.478 30.304 31.823 -1.736 0.000 0.654 17 V HN 0.328 nan 8.190 nan 0.000 0.451 18 E N 0.223 120.011 120.200 -0.686 0.000 2.274 18 E HA -0.073 4.243 4.350 -0.056 0.000 0.194 18 E C 2.247 178.717 176.600 -0.216 0.000 0.996 18 E CA 0.909 57.090 56.400 -0.366 0.000 0.840 18 E CB -0.246 29.331 29.700 -0.205 0.000 0.772 18 E HN 0.616 nan 8.360 nan 0.000 0.491 19 A N 1.322 124.017 122.820 -0.209 0.000 2.019 19 A HA -0.145 4.141 4.320 -0.056 0.000 0.219 19 A C 0.991 178.546 177.584 -0.049 0.000 1.164 19 A CA 1.249 53.229 52.037 -0.095 0.000 0.644 19 A CB 0.212 19.179 19.000 -0.055 0.000 0.805 19 A HN 0.121 nan 8.150 nan 0.000 0.449 20 D N -1.901 118.468 120.400 -0.053 0.000 2.668 20 D HA 0.234 4.840 4.640 -0.056 0.000 0.247 20 D C 0.330 176.664 176.300 0.057 0.000 1.268 20 D CA -0.516 53.510 54.000 0.044 0.000 0.842 20 D CB -0.140 40.728 40.800 0.113 0.000 1.399 20 D HN -0.007 nan 8.370 nan 0.000 0.530 21 I N 2.278 122.813 120.570 -0.058 0.000 2.179 21 I HA -0.060 4.076 4.170 -0.056 0.000 0.242 21 I C 2.041 178.149 176.117 -0.015 0.000 1.088 21 I CA 1.998 63.243 61.300 -0.091 0.000 1.357 21 I CB -0.064 37.886 38.000 -0.083 0.000 1.051 21 I HN 0.359 nan 8.210 nan 0.000 0.409 22 A N 0.142 122.962 122.820 -0.001 0.000 1.902 22 A HA -0.083 4.204 4.320 -0.056 0.000 0.217 22 A C 2.421 179.999 177.584 -0.009 0.000 1.181 22 A CA 1.732 53.769 52.037 0.000 0.000 0.623 22 A CB -1.749 17.253 19.000 0.003 0.000 0.818 22 A HN 0.521 nan 8.150 nan 0.000 0.443 23 G N -1.239 107.558 108.800 -0.004 0.000 2.421 23 G HA2 -0.218 3.708 3.960 -0.056 0.000 0.216 23 G HA3 -0.218 3.708 3.960 -0.056 0.000 0.216 23 G C 1.393 176.233 174.900 -0.101 0.000 1.171 23 G CA 1.296 46.360 45.100 -0.059 0.000 0.775 23 G HN 0.672 nan 8.290 nan 0.000 0.543 24 H N 0.216 119.216 119.070 -0.117 0.000 2.353 24 H HA 0.027 4.548 4.556 -0.057 0.000 0.300 24 H C 2.826 178.084 175.328 -0.116 0.000 1.090 24 H CA 1.436 57.405 56.048 -0.132 0.000 1.327 24 H CB -0.400 29.247 29.762 -0.191 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N 0.021 108.831 108.800 0.018 0.000 2.421 25 G HA2 -0.330 3.596 3.960 -0.056 0.000 0.216 25 G HA3 -0.330 3.596 3.960 -0.056 0.000 0.216 25 G C 1.576 176.433 174.900 -0.073 0.000 1.171 25 G CA 0.842 45.929 45.100 -0.021 0.000 0.775 25 G HN 0.458 nan 8.290 nan 0.000 0.543 26 Q N 0.334 120.085 119.800 -0.082 0.000 2.030 26 Q HA -0.187 4.119 4.340 -0.056 0.000 0.204 26 Q C 2.368 178.274 176.000 -0.156 0.000 0.986 26 Q CA 1.949 57.676 55.803 -0.127 0.000 0.843 26 Q CB -0.293 28.386 28.738 -0.099 0.000 0.904 26 Q HN 0.648 nan 8.270 nan 0.000 0.420 27 E N -0.261 119.860 120.200 -0.132 0.000 2.077 27 E HA -0.166 4.150 4.350 -0.056 0.000 0.193 27 E C 2.180 178.707 176.600 -0.121 0.000 0.989 27 E CA 1.382 57.706 56.400 -0.127 0.000 0.800 27 E CB -0.001 29.620 29.700 -0.132 0.000 0.746 27 E HN 0.223 nan 8.360 nan 0.000 0.452 28 V N 1.614 121.467 119.914 -0.102 0.000 2.255 28 V HA -0.279 3.808 4.120 -0.056 0.000 0.247 28 V C 2.338 178.309 176.094 -0.205 0.000 1.051 28 V CA 1.627 63.876 62.300 -0.085 0.000 1.018 28 V CB -0.436 31.375 31.823 -0.021 0.000 0.641 28 V HN 0.262 nan 8.190 nan 0.000 0.445 29 L N -0.852 120.176 121.223 -0.325 0.000 2.056 29 L HA -0.167 4.139 4.340 -0.056 0.000 0.207 29 L C 2.350 178.678 176.870 -0.903 0.000 1.078 29 L CA 1.588 55.994 54.840 -0.722 0.000 0.749 29 L CB -0.505 41.101 42.059 -0.755 0.000 0.901 29 L HN 0.270 nan 8.230 nan 0.000 0.433 30 I N -0.401 119.886 120.570 -0.471 0.000 2.163 30 I HA -0.312 3.824 4.170 -0.056 0.000 0.243 30 I C 2.819 178.815 176.117 -0.201 0.000 1.085 30 I CA 1.067 62.208 61.300 -0.265 0.000 1.347 30 I CB -0.297 37.616 38.000 -0.145 0.000 1.044 30 I HN 0.229 nan 8.210 nan 0.000 0.408 31 R N 1.370 121.762 120.500 -0.180 0.000 2.083 31 R HA -0.214 4.092 4.340 -0.056 0.000 0.237 31 R C 2.167 178.391 176.300 -0.126 0.000 1.137 31 R CA 1.702 57.719 56.100 -0.137 0.000 0.951 31 R CB -0.874 29.378 30.300 -0.081 0.000 0.851 31 R HN 0.248 nan 8.270 nan 0.000 0.434 32 L N -0.330 120.798 121.223 -0.158 0.000 2.012 32 L HA -0.100 4.206 4.340 -0.056 0.000 0.210 32 L C 1.859 178.756 176.870 0.046 0.000 1.073 32 L CA 1.818 56.627 54.840 -0.052 0.000 0.748 32 L CB -0.648 41.316 42.059 -0.158 0.000 0.891 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 F N -0.358 119.566 119.950 -0.043 0.000 2.186 33 F HA -0.100 4.391 4.527 -0.059 0.000 0.299 33 F C 2.683 178.421 175.800 -0.103 0.000 1.090 33 F CA 1.381 59.340 58.000 -0.068 0.000 1.307 33 F CB -1.937 36.995 39.000 -0.113 0.000 1.019 33 F HN 0.318 nan 8.300 nan 0.000 0.489 34 T N -3.004 111.576 114.554 0.043 0.000 2.937 34 T HA 0.085 4.401 4.350 -0.056 0.000 0.260 34 T C 2.332 176.932 174.700 -0.167 0.000 1.051 34 T CA 1.018 63.086 62.100 -0.053 0.000 1.141 34 T CB -0.969 67.856 68.868 -0.071 0.000 0.879 34 T HN 0.226 nan 8.240 nan 0.000 0.459 35 G N 0.511 109.151 108.800 -0.267 0.000 2.464 35 G HA2 0.010 3.936 3.960 -0.056 0.000 0.217 35 G HA3 0.010 3.936 3.960 -0.056 0.000 0.217 35 G C 0.575 174.886 174.900 -0.982 0.000 1.138 35 G CA 0.114 44.858 45.100 -0.594 0.000 0.793 35 G HN 0.685 nan 8.290 nan 0.000 0.539 36 H N -0.478 118.455 119.070 -0.229 0.000 2.651 36 H HA 0.201 4.728 4.556 -0.048 0.000 0.252 36 H C -2.152 173.108 175.328 -0.113 0.000 1.365 36 H CA -1.325 54.550 56.048 -0.289 0.000 1.539 36 H CB 1.912 31.299 29.762 -0.625 0.000 1.621 36 H HN 0.087 nan 8.280 nan 0.000 0.526 37 P HA -0.186 nan 4.420 nan 0.000 0.222 37 P C 1.824 179.145 177.300 0.034 0.000 1.147 37 P CA 1.016 64.125 63.100 0.015 0.000 0.790 37 P CB 0.421 32.112 31.700 -0.014 0.000 0.780 38 E N 0.196 120.424 120.200 0.045 0.000 2.209 38 E HA -0.216 4.100 4.350 -0.056 0.000 0.196 38 E C 1.434 178.076 176.600 0.069 0.000 0.993 38 E CA 2.244 58.695 56.400 0.085 0.000 0.819 38 E CB -1.636 28.160 29.700 0.159 0.000 0.745 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.324 114.220 114.554 -0.016 0.000 2.857 39 T HA -0.103 4.213 4.350 -0.056 0.000 0.266 39 T C 2.083 176.974 174.700 0.319 0.000 1.048 39 T CA 0.961 63.107 62.100 0.076 0.000 1.139 39 T CB -0.523 68.437 68.868 0.154 0.000 0.874 39 T HN 0.128 nan 8.240 nan 0.000 0.455 40 L N 1.561 122.858 121.223 0.123 0.000 2.081 40 L HA -0.070 4.236 4.340 -0.056 0.000 0.212 40 L C 2.419 179.307 176.870 0.030 0.000 1.080 40 L CA 1.826 56.527 54.840 -0.230 0.000 0.754 40 L CB -0.729 41.071 42.059 -0.432 0.000 0.893 40 L HN 0.148 nan 8.230 nan 0.000 0.433 41 E N -0.225 120.024 120.200 0.082 0.000 2.333 41 E HA -0.165 4.151 4.350 -0.056 0.000 0.198 41 E C 1.888 178.563 176.600 0.125 0.000 1.007 41 E CA 0.555 57.011 56.400 0.094 0.000 0.845 41 E CB -0.200 29.558 29.700 0.096 0.000 0.766 41 E HN 0.480 nan 8.360 nan 0.000 0.507 42 K N -0.156 120.353 120.400 0.181 0.000 2.432 42 K HA 0.019 4.306 4.320 -0.056 0.000 0.196 42 K C 0.147 176.672 176.600 -0.126 0.000 1.038 42 K CA 0.177 56.502 56.287 0.063 0.000 0.986 42 K CB -0.051 32.508 32.500 0.098 0.000 0.782 42 K HN 0.077 nan 8.250 nan 0.000 0.485 43 F N 1.473 121.429 119.950 0.011 0.000 2.308 43 F HA 0.158 4.652 4.527 -0.056 0.000 0.370 43 F C 1.075 176.807 175.800 -0.113 0.000 1.100 43 F CA -0.767 57.194 58.000 -0.065 0.000 1.108 43 F CB 1.169 40.176 39.000 0.013 0.000 1.293 43 F HN -0.161 nan 8.300 nan 0.000 0.478 44 D N 1.772 122.178 120.400 0.009 0.000 2.149 44 D HA -0.199 4.408 4.640 -0.056 0.000 0.198 44 D C 2.014 178.296 176.300 -0.030 0.000 0.990 44 D CA 1.410 55.404 54.000 -0.010 0.000 0.839 44 D CB 0.110 40.892 40.800 -0.030 0.000 0.948 44 D HN 0.556 nan 8.370 nan 0.000 0.460 45 K N -0.527 119.779 120.400 -0.156 0.000 2.487 45 K HA -0.003 4.283 4.320 -0.056 0.000 0.192 45 K C 0.693 177.161 176.600 -0.219 0.000 1.027 45 K CA 0.474 56.614 56.287 -0.245 0.000 1.054 45 K CB 0.054 32.291 32.500 -0.438 0.000 0.824 45 K HN 0.041 nan 8.250 nan 0.000 0.510 46 F N 1.820 121.809 119.950 0.064 0.000 2.728 46 F HA 0.231 4.722 4.527 -0.059 0.000 0.314 46 F C 1.543 177.133 175.800 -0.349 0.000 1.094 46 F CA -0.626 57.253 58.000 -0.201 0.000 1.217 46 F CB 0.523 39.285 39.000 -0.397 0.000 1.056 46 F HN 0.006 nan 8.300 nan 0.000 0.577 47 K N 0.747 121.143 120.400 -0.005 0.000 2.365 47 K HA -0.147 4.139 4.320 -0.056 0.000 0.199 47 K C 1.755 178.329 176.600 -0.044 0.000 1.045 47 K CA 1.568 57.823 56.287 -0.053 0.000 0.962 47 K CB -0.896 31.607 32.500 0.005 0.000 0.759 47 K HN 0.413 nan 8.250 nan 0.000 0.469 48 H N 1.421 120.498 119.070 0.012 0.000 2.489 48 H HA -0.016 4.506 4.556 -0.056 0.000 0.293 48 H C 0.322 175.657 175.328 0.013 0.000 1.066 48 H CA 0.278 56.334 56.048 0.014 0.000 1.305 48 H CB -0.495 29.280 29.762 0.021 0.000 1.386 48 H HN 0.153 nan 8.280 nan 0.000 0.551 49 L N 2.428 123.293 121.223 -0.595 0.000 2.485 49 L HA 0.048 4.354 4.340 -0.056 0.000 0.279 49 L C 1.065 177.836 176.870 -0.166 0.000 1.124 49 L CA -0.218 54.395 54.840 -0.378 0.000 0.888 49 L CB 0.788 42.609 42.059 -0.397 0.000 1.217 49 L HN 0.026 nan 8.230 nan 0.000 0.464 50 K N 1.191 121.545 120.400 -0.076 0.000 2.323 50 K HA 0.121 4.407 4.320 -0.056 0.000 0.197 50 K C 0.721 177.298 176.600 -0.039 0.000 1.043 50 K CA 0.408 56.668 56.287 -0.045 0.000 0.997 50 K CB 0.449 32.941 32.500 -0.013 0.000 0.807 50 K HN 0.726 nan 8.250 nan 0.000 0.497 51 T N -3.203 111.329 114.554 -0.037 0.000 2.906 51 T HA 0.276 4.592 4.350 -0.056 0.000 0.295 51 T C 0.923 175.604 174.700 -0.032 0.000 1.075 51 T CA -0.814 61.269 62.100 -0.029 0.000 1.005 51 T CB 2.472 71.329 68.868 -0.018 0.000 1.136 51 T HN 0.009 nan 8.240 nan 0.000 0.498 52 E N 0.547 120.729 120.200 -0.029 0.000 2.160 52 E HA -0.143 4.174 4.350 -0.056 0.000 0.195 52 E C 2.145 178.727 176.600 -0.029 0.000 0.991 52 E CA 1.359 57.741 56.400 -0.030 0.000 0.810 52 E CB -0.445 29.235 29.700 -0.033 0.000 0.742 52 E HN 0.759 nan 8.360 nan 0.000 0.466 53 A N 1.050 123.857 122.820 -0.022 0.000 1.877 53 A HA -0.227 4.060 4.320 -0.056 0.000 0.216 53 A C 1.915 179.492 177.584 -0.010 0.000 1.186 53 A CA 1.657 53.684 52.037 -0.016 0.000 0.620 53 A CB -0.490 18.504 19.000 -0.011 0.000 0.822 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 E N -0.523 119.672 120.200 -0.007 0.000 2.085 54 E HA -0.208 4.108 4.350 -0.056 0.000 0.194 54 E C 2.120 178.715 176.600 -0.008 0.000 0.994 54 E CA 1.564 57.968 56.400 0.006 0.000 0.801 54 E CB -0.322 29.384 29.700 0.011 0.000 0.743 54 E HN 0.657 nan 8.360 nan 0.000 0.453 55 M N 0.590 120.167 119.600 -0.039 0.000 2.065 55 M HA -0.205 4.241 4.480 -0.056 0.000 0.259 55 M C 2.384 178.652 176.300 -0.055 0.000 1.069 55 M CA 1.390 56.654 55.300 -0.060 0.000 1.110 55 M CB -0.225 32.348 32.600 -0.044 0.000 1.328 55 M HN -0.123 nan 8.290 nan 0.000 0.405 56 K N 0.671 121.045 120.400 -0.043 0.000 2.152 56 K HA -0.081 4.205 4.320 -0.056 0.000 0.206 56 K C 1.545 178.129 176.600 -0.026 0.000 1.048 56 K CA 1.681 57.942 56.287 -0.043 0.000 0.933 56 K CB -0.257 32.220 32.500 -0.039 0.000 0.721 56 K HN 0.334 nan 8.250 nan 0.000 0.447 57 A N -0.504 122.311 122.820 -0.008 0.000 2.275 57 A HA 0.135 4.421 4.320 -0.056 0.000 0.212 57 A C 0.651 178.254 177.584 0.031 0.000 1.201 57 A CA 0.168 52.211 52.037 0.010 0.000 0.843 57 A CB -0.095 18.915 19.000 0.016 0.000 0.873 57 A HN 0.203 nan 8.150 nan 0.000 0.492 58 S N 0.543 116.262 115.700 0.032 0.000 2.422 58 S HA 0.189 4.625 4.470 -0.056 0.000 0.283 58 S C 0.791 175.430 174.600 0.065 0.000 1.163 58 S CA -0.460 57.785 58.200 0.075 0.000 1.054 58 S CB 0.243 63.498 63.200 0.092 0.000 0.967 58 S HN 0.389 nan 8.310 nan 0.000 0.499 59 E N 3.708 123.958 120.200 0.084 0.000 2.152 59 E HA -0.085 4.231 4.350 -0.056 0.000 0.192 59 E C 1.232 177.903 176.600 0.119 0.000 0.983 59 E CA 0.846 57.292 56.400 0.077 0.000 0.818 59 E CB -0.154 29.585 29.700 0.065 0.000 0.758 59 E HN 0.821 nan 8.360 nan 0.000 0.467 60 D N 0.634 121.143 120.400 0.183 0.000 2.144 60 D HA -0.092 4.514 4.640 -0.056 0.000 0.200 60 D C 2.076 178.610 176.300 0.390 0.000 0.978 60 D CA 0.367 54.537 54.000 0.284 0.000 0.833 60 D CB -0.020 40.975 40.800 0.325 0.000 0.961 60 D HN 0.102 nan 8.370 nan 0.000 0.470 61 L N 0.136 121.492 121.223 0.223 0.000 2.079 61 L HA -0.172 4.134 4.340 -0.056 0.000 0.210 61 L C 2.098 178.946 176.870 -0.036 0.000 1.081 61 L CA 1.332 56.057 54.840 -0.191 0.000 0.752 61 L CB -0.153 41.594 42.059 -0.520 0.000 0.896 61 L HN -0.030 nan 8.230 nan 0.000 0.433 62 K N -0.081 120.327 120.400 0.014 0.000 2.025 62 K HA -0.243 4.043 4.320 -0.056 0.000 0.207 62 K C 2.169 178.808 176.600 0.065 0.000 1.049 62 K CA 1.554 57.850 56.287 0.016 0.000 0.933 62 K CB -0.137 32.370 32.500 0.013 0.000 0.714 62 K HN 0.304 nan 8.250 nan 0.000 0.438 63 K N 0.359 120.829 120.400 0.118 0.000 2.020 63 K HA -0.259 4.028 4.320 -0.056 0.000 0.212 63 K C 2.137 178.844 176.600 0.180 0.000 1.050 63 K CA 1.846 58.219 56.287 0.143 0.000 0.929 63 K CB -0.204 32.400 32.500 0.174 0.000 0.714 63 K HN 0.156 nan 8.250 nan 0.000 0.443 64 H N -0.638 118.551 119.070 0.198 0.000 2.423 64 H HA 0.019 4.540 4.556 -0.058 0.000 0.297 64 H C 1.804 177.226 175.328 0.157 0.000 1.075 64 H CA 1.763 57.958 56.048 0.245 0.000 1.342 64 H CB -0.381 29.663 29.762 0.470 0.000 1.395 64 H HN 0.397 nan 8.280 nan 0.000 0.530 65 G N -1.061 107.774 108.800 0.059 0.000 2.440 65 G HA2 -0.293 3.633 3.960 -0.056 0.000 0.218 65 G HA3 -0.293 3.633 3.960 -0.056 0.000 0.218 65 G C 1.749 176.638 174.900 -0.018 0.000 1.154 65 G CA 1.370 46.462 45.100 -0.015 0.000 0.767 65 G HN 0.440 nan 8.290 nan 0.000 0.552 66 T N 0.831 115.385 114.554 0.001 0.000 2.708 66 T HA -0.125 4.191 4.350 -0.056 0.000 0.266 66 T C 2.546 177.246 174.700 -0.001 0.000 1.037 66 T CA 1.269 63.374 62.100 0.008 0.000 1.146 66 T CB -0.347 68.536 68.868 0.025 0.000 0.865 66 T HN 0.065 nan 8.240 nan 0.000 0.435 67 V N 1.254 121.143 119.914 -0.041 0.000 2.287 67 V HA -0.180 3.906 4.120 -0.056 0.000 0.248 67 V C 2.669 178.728 176.094 -0.059 0.000 1.053 67 V CA 1.501 63.765 62.300 -0.060 0.000 1.027 67 V CB -0.783 30.970 31.823 -0.117 0.000 0.646 67 V HN 0.315 nan 8.190 nan 0.000 0.447 68 V N -0.372 119.468 119.914 -0.123 0.000 2.261 68 V HA -0.253 3.833 4.120 -0.056 0.000 0.246 68 V C 2.261 178.385 176.094 0.051 0.000 1.047 68 V CA 2.086 64.374 62.300 -0.020 0.000 1.015 68 V CB -0.512 31.317 31.823 0.009 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.522 120.747 121.223 0.078 0.000 2.217 69 L HA -0.115 4.191 4.340 -0.056 0.000 0.211 69 L C 2.563 179.590 176.870 0.261 0.000 1.107 69 L CA 1.502 56.463 54.840 0.201 0.000 0.783 69 L CB -0.910 41.227 42.059 0.131 0.000 0.919 69 L HN 0.394 nan 8.230 nan 0.000 0.442 70 T N 0.151 114.788 114.554 0.140 0.000 2.777 70 T HA -0.133 4.184 4.350 -0.056 0.000 0.266 70 T C 2.061 176.806 174.700 0.074 0.000 1.040 70 T CA 1.317 63.493 62.100 0.125 0.000 1.141 70 T CB -0.111 68.803 68.868 0.076 0.000 0.868 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.309 124.157 122.820 0.046 0.000 1.877 71 A HA -0.020 4.266 4.320 -0.056 0.000 0.216 71 A C 2.236 179.779 177.584 -0.069 0.000 1.186 71 A CA 1.309 53.354 52.037 0.013 0.000 0.620 71 A CB -0.817 18.211 19.000 0.046 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.117 121.276 121.223 -0.108 0.000 2.056 72 L HA 0.011 4.317 4.340 -0.056 0.000 0.207 72 L C 2.384 178.946 176.870 -0.514 0.000 1.078 72 L CA 2.263 56.901 54.840 -0.336 0.000 0.749 72 L CB -1.109 40.763 42.059 -0.313 0.000 0.901 72 L HN 0.300 nan 8.230 nan 0.000 0.433 73 G N -0.970 107.591 108.800 -0.399 0.000 2.446 73 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.217 73 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.217 73 G C 1.549 176.204 174.900 -0.407 0.000 1.168 73 G CA 0.616 45.309 45.100 -0.679 0.000 0.771 73 G HN 0.593 nan 8.290 nan 0.000 0.551 74 G N 1.070 109.764 108.800 -0.177 0.000 2.476 74 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.218 74 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.218 74 G C 1.789 176.602 174.900 -0.145 0.000 1.164 74 G CA 0.971 46.000 45.100 -0.118 0.000 0.768 74 G HN 0.454 nan 8.290 nan 0.000 0.560 75 I N 0.333 120.799 120.570 -0.172 0.000 2.179 75 I HA -0.121 4.016 4.170 -0.056 0.000 0.242 75 I C 2.711 178.743 176.117 -0.141 0.000 1.088 75 I CA 0.717 61.945 61.300 -0.119 0.000 1.357 75 I CB -0.217 37.701 38.000 -0.136 0.000 1.051 75 I HN 0.125 nan 8.210 nan 0.000 0.409 76 L N 0.330 121.379 121.223 -0.290 0.000 2.131 76 L HA -0.205 4.102 4.340 -0.056 0.000 0.210 76 L C 2.321 179.025 176.870 -0.276 0.000 1.092 76 L CA 1.385 56.076 54.840 -0.249 0.000 0.759 76 L CB -0.587 41.202 42.059 -0.450 0.000 0.903 76 L HN 0.169 nan 8.230 nan 0.000 0.435 77 K N -0.215 120.016 120.400 -0.283 0.000 2.442 77 K HA -0.092 4.194 4.320 -0.056 0.000 0.198 77 K C 1.727 178.186 176.600 -0.236 0.000 1.042 77 K CA 0.518 56.671 56.287 -0.223 0.000 0.958 77 K CB 0.130 32.535 32.500 -0.159 0.000 0.766 77 K HN 0.081 nan 8.250 nan 0.000 0.474 78 K N 0.831 121.094 120.400 -0.228 0.000 2.418 78 K HA 0.014 4.300 4.320 -0.056 0.000 0.195 78 K C -0.048 176.314 176.600 -0.397 0.000 1.035 78 K CA 0.391 56.556 56.287 -0.203 0.000 1.003 78 K CB 0.119 32.579 32.500 -0.066 0.000 0.793 78 K HN 0.082 nan 8.250 nan 0.000 0.494 79 K N 0.103 120.031 120.400 -0.786 0.000 3.257 79 K HA -0.247 4.039 4.320 -0.056 0.000 0.270 79 K C 0.678 176.602 176.600 -1.126 0.000 0.984 79 K CA 0.286 55.472 56.287 -1.834 0.000 0.739 79 K CB -2.053 29.446 32.500 -1.667 0.000 1.351 79 K HN 0.484 nan 8.250 nan 0.000 0.463 80 G N -0.286 108.164 108.800 -0.583 0.000 2.253 80 G HA2 -0.341 3.585 3.960 -0.056 0.000 0.251 80 G HA3 -0.341 3.585 3.960 -0.056 0.000 0.251 80 G C 0.014 174.419 174.900 -0.825 0.000 0.998 80 G CA 0.562 45.348 45.100 -0.523 0.000 0.621 80 G HN 0.645 nan 8.290 nan 0.000 0.524 81 H N 1.128 119.965 119.070 -0.389 0.000 2.768 81 H HA 0.430 4.954 4.556 -0.053 0.000 0.228 81 H C 1.398 176.633 175.328 -0.156 0.000 1.812 81 H CA 0.514 56.408 56.048 -0.257 0.000 1.273 81 H CB -0.473 29.179 29.762 -0.183 0.000 1.631 81 H HN 0.792 nan 8.280 nan 0.000 0.526 82 H N -0.986 118.089 119.070 0.009 0.000 2.662 82 H HA 0.110 4.631 4.556 -0.058 0.000 0.268 82 H C 1.335 176.679 175.328 0.026 0.000 1.152 82 H CA -0.016 56.037 56.048 0.009 0.000 1.072 82 H CB 0.593 30.360 29.762 0.007 0.000 1.660 82 H HN 0.354 nan 8.280 nan 0.000 0.584 83 E N 2.783 123.122 120.200 0.231 0.000 2.086 83 E HA -0.214 4.103 4.350 -0.056 0.000 0.200 83 E C 2.307 178.975 176.600 0.113 0.000 1.012 83 E CA 2.276 58.780 56.400 0.173 0.000 0.812 83 E CB -0.305 29.453 29.700 0.096 0.000 0.743 83 E HN 0.518 nan 8.360 nan 0.000 0.453 84 A N -0.173 122.699 122.820 0.087 0.000 1.969 84 A HA -0.120 4.167 4.320 -0.056 0.000 0.218 84 A C 1.998 179.618 177.584 0.059 0.000 1.169 84 A CA 1.671 53.743 52.037 0.059 0.000 0.635 84 A CB -0.472 18.554 19.000 0.042 0.000 0.810 84 A HN 0.299 nan 8.150 nan 0.000 0.445 85 E N -0.573 119.671 120.200 0.072 0.000 2.122 85 E HA 0.028 4.344 4.350 -0.056 0.000 0.190 85 E C 1.909 178.541 176.600 0.053 0.000 0.977 85 E CA 0.729 57.164 56.400 0.059 0.000 0.820 85 E CB -0.221 29.512 29.700 0.056 0.000 0.770 85 E HN 0.585 nan 8.360 nan 0.000 0.462 86 L N 0.685 121.936 121.223 0.046 0.000 2.068 86 L HA -0.079 4.227 4.340 -0.056 0.000 0.204 86 L C 2.267 179.141 176.870 0.006 0.000 1.076 86 L CA 1.282 56.117 54.840 -0.008 0.000 0.753 86 L CB -0.095 41.885 42.059 -0.132 0.000 0.910 86 L HN 0.004 nan 8.230 nan 0.000 0.439 87 K N 0.080 120.499 120.400 0.032 0.000 2.015 87 K HA -0.202 4.084 4.320 -0.056 0.000 0.216 87 K C -0.573 176.050 176.600 0.038 0.000 1.052 87 K CA 2.261 58.568 56.287 0.033 0.000 0.937 87 K CB -1.144 31.379 32.500 0.038 0.000 0.719 87 K HN 0.318 nan 8.250 nan 0.000 0.446 88 P HA -0.182 nan 4.420 nan 0.000 0.216 88 P C 1.680 179.034 177.300 0.090 0.000 1.150 88 P CA 1.253 64.385 63.100 0.053 0.000 0.837 88 P CB -0.070 31.663 31.700 0.055 0.000 0.786 89 L N -0.557 120.730 121.223 0.106 0.000 2.027 89 L HA -0.148 4.158 4.340 -0.056 0.000 0.206 89 L C 2.702 179.673 176.870 0.170 0.000 1.074 89 L CA 1.816 56.755 54.840 0.164 0.000 0.745 89 L CB -1.168 40.944 42.059 0.088 0.000 0.898 89 L HN -0.034 nan 8.230 nan 0.000 0.433 90 A N -0.513 122.349 122.820 0.071 0.000 1.892 90 A HA -0.306 3.980 4.320 -0.056 0.000 0.218 90 A C 2.125 179.803 177.584 0.157 0.000 1.188 90 A CA 1.956 54.074 52.037 0.135 0.000 0.631 90 A CB -0.593 18.449 19.000 0.071 0.000 0.822 90 A HN 0.529 nan 8.150 nan 0.000 0.447 91 Q N -0.409 119.429 119.800 0.062 0.000 2.079 91 Q HA -0.136 4.170 4.340 -0.056 0.000 0.200 91 Q C 2.535 178.475 176.000 -0.100 0.000 0.974 91 Q CA 1.868 57.651 55.803 -0.033 0.000 0.840 91 Q CB -0.249 28.471 28.738 -0.030 0.000 0.898 91 Q HN 0.874 nan 8.270 nan 0.000 0.430 92 S N -0.353 115.330 115.700 -0.029 0.000 2.406 92 S HA -0.158 4.278 4.470 -0.056 0.000 0.228 92 S C 1.484 175.917 174.600 -0.278 0.000 1.020 92 S CA 1.063 59.151 58.200 -0.186 0.000 0.965 92 S CB -0.305 62.830 63.200 -0.110 0.000 0.798 92 S HN 0.398 nan 8.310 nan 0.000 0.488 93 H N 1.736 120.770 119.070 -0.059 0.000 2.395 93 H HA 0.385 4.907 4.556 -0.057 0.000 0.299 93 H C 2.463 177.594 175.328 -0.329 0.000 1.070 93 H CA 1.239 57.298 56.048 0.019 0.000 1.356 93 H CB -0.563 29.331 29.762 0.219 0.000 1.401 93 H HN 0.578 nan 8.280 nan 0.000 0.524 94 A N -0.272 122.217 122.820 -0.552 0.000 1.840 94 A HA -0.115 4.171 4.320 -0.056 0.000 0.214 94 A C 2.337 179.237 177.584 -1.140 0.000 1.198 94 A CA 1.942 53.080 52.037 -1.499 0.000 0.608 94 A CB -0.741 17.331 19.000 -1.546 0.000 0.839 94 A HN 0.402 nan 8.150 nan 0.000 0.443 95 T N -0.894 113.285 114.554 -0.625 0.000 2.894 95 T HA -0.001 4.315 4.350 -0.056 0.000 0.258 95 T C 2.024 176.515 174.700 -0.349 0.000 1.043 95 T CA 1.435 63.287 62.100 -0.415 0.000 1.141 95 T CB -0.003 68.701 68.868 -0.272 0.000 0.873 95 T HN 0.436 nan 8.240 nan 0.000 0.449 96 K N -0.226 119.921 120.400 -0.423 0.000 2.121 96 K HA 0.000 4.286 4.320 -0.056 0.000 0.203 96 K C 2.118 178.489 176.600 -0.382 0.000 1.041 96 K CA 0.609 56.636 56.287 -0.433 0.000 0.969 96 K CB 0.103 32.243 32.500 -0.599 0.000 0.799 96 K HN 0.307 nan 8.250 nan 0.000 0.456 97 H N 1.151 120.065 119.070 -0.260 0.000 2.544 97 H HA 0.111 4.631 4.556 -0.060 0.000 0.269 97 H C -0.078 175.146 175.328 -0.173 0.000 0.970 97 H CA 0.524 56.420 56.048 -0.252 0.000 1.219 97 H CB 0.419 29.956 29.762 -0.374 0.000 1.421 97 H HN 0.069 nan 8.280 nan 0.000 0.555 98 K N 0.589 120.897 120.400 -0.154 0.000 3.393 98 K HA -0.133 4.153 4.320 -0.056 0.000 0.272 98 K C -0.633 176.052 176.600 0.142 0.000 1.004 98 K CA 0.251 56.508 56.287 -0.049 0.000 0.764 98 K CB -2.128 30.424 32.500 0.087 0.000 1.373 98 K HN 0.255 nan 8.250 nan 0.000 0.458 99 I N 1.466 122.098 120.570 0.103 0.000 2.307 99 I HA 0.221 4.357 4.170 -0.056 0.000 0.289 99 I C -1.835 174.482 176.117 0.333 0.000 1.021 99 I CA -2.880 58.543 61.300 0.204 0.000 1.224 99 I CB 0.641 38.850 38.000 0.349 0.000 1.376 99 I HN -0.090 nan 8.210 nan 0.000 0.470 100 P HA 0.141 nan 4.420 nan 0.000 0.269 100 P C 1.233 178.561 177.300 0.045 0.000 1.209 100 P CA -0.253 62.826 63.100 -0.036 0.000 0.776 100 P CB 1.226 32.659 31.700 -0.445 0.000 0.876 101 I N 2.597 123.241 120.570 0.123 0.000 2.264 101 I HA -0.284 3.853 4.170 -0.056 0.000 0.248 101 I C 2.140 178.168 176.117 -0.147 0.000 1.111 101 I CA 1.857 63.109 61.300 -0.081 0.000 1.382 101 I CB -0.379 37.523 38.000 -0.163 0.000 1.060 101 I HN 0.282 nan 8.210 nan 0.000 0.418 102 K N -0.268 120.014 120.400 -0.197 0.000 2.127 102 K HA -0.262 4.024 4.320 -0.056 0.000 0.208 102 K C 1.951 178.190 176.600 -0.601 0.000 1.047 102 K CA 1.883 57.945 56.287 -0.375 0.000 0.927 102 K CB -0.383 31.901 32.500 -0.362 0.000 0.716 102 K HN 0.374 nan 8.250 nan 0.000 0.450 103 Y N 0.202 120.219 120.300 -0.471 0.000 2.314 103 Y HA -0.048 4.474 4.550 -0.047 0.000 0.293 103 Y C 1.875 177.736 175.900 -0.064 0.000 1.129 103 Y CA 0.633 58.580 58.100 -0.255 0.000 1.201 103 Y CB -0.532 38.005 38.460 0.128 0.000 0.999 103 Y HN -0.000 nan 8.280 nan 0.000 0.541 104 L N -0.060 121.221 121.223 0.098 0.000 2.083 104 L HA -0.197 4.109 4.340 -0.056 0.000 0.209 104 L C 2.493 179.395 176.870 0.052 0.000 1.083 104 L CA 1.647 56.535 54.840 0.080 0.000 0.752 104 L CB -0.511 41.523 42.059 -0.042 0.000 0.899 104 L HN 0.181 nan 8.230 nan 0.000 0.433 105 E N 0.162 120.325 120.200 -0.062 0.000 2.058 105 E HA -0.248 4.068 4.350 -0.056 0.000 0.194 105 E C 2.230 178.890 176.600 0.101 0.000 0.997 105 E CA 1.535 57.920 56.400 -0.025 0.000 0.801 105 E CB -0.066 29.563 29.700 -0.117 0.000 0.746 105 E HN 0.318 nan 8.360 nan 0.000 0.450 106 F N 1.063 121.016 119.950 0.004 0.000 2.091 106 F HA -0.205 4.307 4.527 -0.026 0.000 0.299 106 F C 2.461 178.280 175.800 0.031 0.000 1.103 106 F CA 0.987 58.933 58.000 -0.090 0.000 1.228 106 F CB -0.865 37.927 39.000 -0.347 0.000 0.984 106 F HN 0.150 nan 8.300 nan 0.000 0.477 107 I N -0.958 119.777 120.570 0.277 0.000 2.546 107 I HA -0.225 3.911 4.170 -0.056 0.000 0.255 107 I C 2.192 178.422 176.117 0.188 0.000 1.163 107 I CA 0.747 62.176 61.300 0.216 0.000 1.457 107 I CB -0.208 37.926 38.000 0.222 0.000 1.092 107 I HN 0.013 nan 8.210 nan 0.000 0.434 108 S N 0.777 116.592 115.700 0.191 0.000 2.356 108 S HA -0.209 4.227 4.470 -0.056 0.000 0.223 108 S C 1.532 176.240 174.600 0.180 0.000 1.032 108 S CA 1.645 59.950 58.200 0.176 0.000 1.005 108 S CB -0.380 62.919 63.200 0.165 0.000 0.867 108 S HN 0.497 nan 8.310 nan 0.000 0.449 109 D N 1.742 122.258 120.400 0.193 0.000 2.117 109 D HA -0.017 4.589 4.640 -0.056 0.000 0.197 109 D C 2.163 178.590 176.300 0.212 0.000 0.987 109 D CA 1.263 55.386 54.000 0.205 0.000 0.829 109 D CB -0.551 40.379 40.800 0.217 0.000 0.961 109 D HN 0.375 nan 8.370 nan 0.000 0.460 110 A N 0.654 123.586 122.820 0.187 0.000 1.908 110 A HA -0.171 4.116 4.320 -0.056 0.000 0.218 110 A C 2.389 180.073 177.584 0.167 0.000 1.181 110 A CA 1.048 53.179 52.037 0.157 0.000 0.627 110 A CB -0.772 18.286 19.000 0.097 0.000 0.818 110 A HN 0.214 nan 8.150 nan 0.000 0.445 111 I N -0.037 120.622 120.570 0.148 0.000 2.127 111 I HA -0.263 3.873 4.170 -0.056 0.000 0.241 111 I C 2.250 178.443 176.117 0.127 0.000 1.075 111 I CA 1.029 62.403 61.300 0.123 0.000 1.334 111 I CB -0.331 37.748 38.000 0.131 0.000 1.040 111 I HN 0.258 nan 8.210 nan 0.000 0.405 112 I N 0.380 121.069 120.570 0.198 0.000 2.163 112 I HA -0.359 3.777 4.170 -0.056 0.000 0.243 112 I C 2.628 178.934 176.117 0.315 0.000 1.085 112 I CA 2.050 63.526 61.300 0.293 0.000 1.347 112 I CB -1.669 36.534 38.000 0.338 0.000 1.044 112 I HN 0.372 nan 8.210 nan 0.000 0.408 113 H N 0.912 120.106 119.070 0.206 0.000 2.290 113 H HA -0.133 4.389 4.556 -0.057 0.000 0.298 113 H C 2.250 177.652 175.328 0.123 0.000 1.087 113 H CA 2.345 58.501 56.048 0.179 0.000 1.291 113 H CB -0.157 29.669 29.762 0.107 0.000 1.369 113 H HN 0.019 nan 8.280 nan 0.000 0.492 114 V N 0.681 120.667 119.914 0.120 0.000 2.332 114 V HA -0.286 3.800 4.120 -0.056 0.000 0.248 114 V C 2.716 178.765 176.094 -0.075 0.000 1.055 114 V CA 1.964 64.263 62.300 -0.002 0.000 1.038 114 V CB -0.666 31.165 31.823 0.013 0.000 0.651 114 V HN 0.424 nan 8.190 nan 0.000 0.450 115 L N -1.162 120.007 121.223 -0.089 0.000 2.046 115 L HA -0.195 4.111 4.340 -0.056 0.000 0.208 115 L C 2.664 179.447 176.870 -0.145 0.000 1.077 115 L CA 1.599 56.298 54.840 -0.235 0.000 0.747 115 L CB -0.818 40.713 42.059 -0.881 0.000 0.896 115 L HN 0.415 nan 8.230 nan 0.000 0.432 116 H N -1.401 117.685 119.070 0.027 0.000 2.353 116 H HA -0.142 4.380 4.556 -0.058 0.000 0.300 116 H C 2.595 177.881 175.328 -0.070 0.000 1.090 116 H CA 1.738 57.843 56.048 0.095 0.000 1.327 116 H CB -0.018 29.800 29.762 0.092 0.000 1.383 116 H HN 0.257 nan 8.280 nan 0.000 0.508 117 S N 0.384 116.029 115.700 -0.092 0.000 2.368 117 S HA -0.101 4.335 4.470 -0.056 0.000 0.224 117 S C 1.942 176.428 174.600 -0.189 0.000 1.029 117 S CA 1.149 59.246 58.200 -0.171 0.000 0.988 117 S CB 0.122 63.175 63.200 -0.245 0.000 0.838 117 S HN 0.363 nan 8.310 nan 0.000 0.462 118 K N -0.395 119.830 120.400 -0.292 0.000 2.296 118 K HA 0.050 4.336 4.320 -0.056 0.000 0.200 118 K C 0.216 176.365 176.600 -0.752 0.000 1.048 118 K CA 0.749 56.699 56.287 -0.562 0.000 0.966 118 K CB 0.017 32.039 32.500 -0.796 0.000 0.754 118 K HN 0.501 nan 8.250 nan 0.000 0.466 119 H N 0.312 119.347 119.070 -0.059 0.000 2.535 119 H HA 0.191 4.713 4.556 -0.057 0.000 0.232 119 H C -2.623 172.736 175.328 0.050 0.000 1.405 119 H CA -2.057 53.980 56.048 -0.017 0.000 1.224 119 H CB 0.286 30.018 29.762 -0.050 0.000 1.763 119 H HN 0.055 nan 8.280 nan 0.000 0.529 120 P HA 0.055 nan 4.420 nan 0.000 0.267 120 P C 1.208 178.583 177.300 0.125 0.000 1.209 120 P CA 1.035 64.208 63.100 0.121 0.000 0.763 120 P CB 1.049 32.776 31.700 0.046 0.000 0.816 121 G N 3.152 112.047 108.800 0.160 0.000 2.184 121 G HA2 -0.262 3.664 3.960 -0.056 0.000 0.264 121 G HA3 -0.262 3.664 3.960 -0.056 0.000 0.264 121 G C 0.517 175.492 174.900 0.125 0.000 0.975 121 G CA 0.495 45.667 45.100 0.120 0.000 0.642 121 G HN 0.572 nan 8.290 nan 0.000 0.536 122 D N -1.176 119.325 120.400 0.168 0.000 2.501 122 D HA 0.379 4.985 4.640 -0.056 0.000 0.224 122 D C -0.290 176.135 176.300 0.209 0.000 1.202 122 D CA -0.539 53.551 54.000 0.150 0.000 0.829 122 D CB -0.075 40.809 40.800 0.139 0.000 1.023 122 D HN 0.155 nan 8.370 nan 0.000 0.499 123 F N 0.604 120.561 119.950 0.011 0.000 2.809 123 F HA 0.585 5.076 4.527 -0.059 0.000 0.369 123 F C 0.254 176.056 175.800 0.002 0.000 1.225 123 F CA -1.047 56.911 58.000 -0.069 0.000 1.201 123 F CB 0.488 39.340 39.000 -0.245 0.000 1.527 123 F HN -0.107 nan 8.300 nan 0.000 0.565 124 G N 1.642 110.409 108.800 -0.056 0.000 2.616 124 G HA2 0.419 4.345 3.960 -0.056 0.000 0.268 124 G HA3 0.419 4.345 3.960 -0.056 0.000 0.268 124 G C 0.845 175.623 174.900 -0.204 0.000 1.213 124 G CA -0.112 44.940 45.100 -0.080 0.000 0.926 124 G HN 0.789 nan 8.290 nan 0.000 0.523 125 A N 0.119 122.866 122.820 -0.123 0.000 1.908 125 A HA -0.112 4.174 4.320 -0.056 0.000 0.218 125 A C 2.079 179.579 177.584 -0.141 0.000 1.181 125 A CA 2.378 54.337 52.037 -0.130 0.000 0.627 125 A CB -0.571 18.386 19.000 -0.071 0.000 0.818 125 A HN 0.718 nan 8.150 nan 0.000 0.445 126 D N 0.570 120.909 120.400 -0.102 0.000 2.097 126 D HA -0.066 4.540 4.640 -0.056 0.000 0.195 126 D C 1.866 178.108 176.300 -0.098 0.000 0.989 126 D CA 1.717 55.669 54.000 -0.081 0.000 0.827 126 D CB -0.964 39.808 40.800 -0.046 0.000 0.966 126 D HN 0.388 nan 8.370 nan 0.000 0.456 127 A N 0.369 123.120 122.820 -0.114 0.000 1.902 127 A HA -0.262 4.024 4.320 -0.056 0.000 0.217 127 A C 2.316 179.786 177.584 -0.189 0.000 1.181 127 A CA 2.068 54.063 52.037 -0.069 0.000 0.623 127 A CB -0.978 18.052 19.000 0.050 0.000 0.818 127 A HN 0.394 nan 8.150 nan 0.000 0.443 128 Q N -0.655 118.779 119.800 -0.610 0.000 2.050 128 Q HA -0.111 4.195 4.340 -0.056 0.000 0.202 128 Q C 2.106 178.013 176.000 -0.154 0.000 0.980 128 Q CA 1.635 57.094 55.803 -0.573 0.000 0.840 128 Q CB -0.564 27.818 28.738 -0.593 0.000 0.898 128 Q HN 0.582 nan 8.270 nan 0.000 0.424 129 G N 0.530 109.247 108.800 -0.138 0.000 2.491 129 G HA2 -0.335 3.591 3.960 -0.056 0.000 0.218 129 G HA3 -0.335 3.591 3.960 -0.056 0.000 0.218 129 G C 1.454 176.311 174.900 -0.071 0.000 1.180 129 G CA 1.267 46.319 45.100 -0.081 0.000 0.774 129 G HN 0.526 nan 8.290 nan 0.000 0.562 130 A N 0.098 122.874 122.820 -0.073 0.000 1.858 130 A HA -0.015 4.271 4.320 -0.056 0.000 0.216 130 A C 2.373 179.915 177.584 -0.070 0.000 1.190 130 A CA 2.513 54.492 52.037 -0.096 0.000 0.617 130 A CB -0.451 18.506 19.000 -0.072 0.000 0.827 130 A HN 0.414 nan 8.150 nan 0.000 0.443 131 M N 0.160 119.786 119.600 0.043 0.000 2.117 131 M HA -0.106 4.340 4.480 -0.056 0.000 0.262 131 M C 1.985 178.330 176.300 0.075 0.000 1.065 131 M CA 2.515 57.881 55.300 0.109 0.000 1.114 131 M CB -1.144 31.630 32.600 0.290 0.000 1.361 131 M HN 0.389 nan 8.290 nan 0.000 0.408 132 T N 0.579 115.173 114.554 0.068 0.000 2.652 132 T HA -0.186 4.130 4.350 -0.056 0.000 0.267 132 T C 1.847 176.554 174.700 0.013 0.000 1.039 132 T CA 1.860 63.994 62.100 0.056 0.000 1.153 132 T CB -0.257 68.637 68.868 0.044 0.000 0.863 132 T HN 0.432 nan 8.240 nan 0.000 0.428 133 K N 0.897 121.270 120.400 -0.045 0.000 2.044 133 K HA -0.116 4.170 4.320 -0.056 0.000 0.210 133 K C 2.668 179.206 176.600 -0.104 0.000 1.049 133 K CA 1.389 57.619 56.287 -0.095 0.000 0.927 133 K CB -0.403 31.989 32.500 -0.180 0.000 0.713 133 K HN 0.312 nan 8.250 nan 0.000 0.443 134 A N 1.240 123.971 122.820 -0.149 0.000 1.908 134 A HA -0.170 4.116 4.320 -0.056 0.000 0.218 134 A C 2.108 179.740 177.584 0.080 0.000 1.181 134 A CA 1.425 53.410 52.037 -0.086 0.000 0.627 134 A CB -0.612 18.353 19.000 -0.058 0.000 0.818 134 A HN 0.201 nan 8.150 nan 0.000 0.445 135 L N -1.105 120.163 121.223 0.076 0.000 2.109 135 L HA -0.147 4.159 4.340 -0.056 0.000 0.207 135 L C 2.530 179.504 176.870 0.175 0.000 1.086 135 L CA 1.376 56.301 54.840 0.142 0.000 0.760 135 L CB -0.502 41.632 42.059 0.124 0.000 0.910 135 L HN 0.463 nan 8.230 nan 0.000 0.437 136 E N -0.042 120.216 120.200 0.097 0.000 2.150 136 E HA -0.230 4.086 4.350 -0.056 0.000 0.193 136 E C 2.049 178.690 176.600 0.069 0.000 0.985 136 E CA 0.774 57.212 56.400 0.064 0.000 0.814 136 E CB -0.054 29.663 29.700 0.028 0.000 0.752 136 E HN 0.226 nan 8.360 nan 0.000 0.466 137 L N 0.585 121.868 121.223 0.100 0.000 2.017 137 L HA -0.155 4.152 4.340 -0.056 0.000 0.208 137 L C 2.054 179.041 176.870 0.194 0.000 1.073 137 L CA 1.542 56.470 54.840 0.147 0.000 0.745 137 L CB -0.567 41.613 42.059 0.203 0.000 0.894 137 L HN 0.080 nan 8.230 nan 0.000 0.432 138 F N 0.601 120.578 119.950 0.045 0.000 2.043 138 F HA -0.278 4.237 4.527 -0.021 0.000 0.297 138 F C 2.804 178.547 175.800 -0.094 0.000 1.121 138 F CA 2.325 60.284 58.000 -0.068 0.000 1.199 138 F CB -0.542 38.414 39.000 -0.074 0.000 0.968 138 F HN 0.067 nan 8.300 nan 0.000 0.478 139 R N 0.112 120.522 120.500 -0.149 0.000 2.091 139 R HA -0.230 4.076 4.340 -0.056 0.000 0.238 139 R C 2.177 178.324 176.300 -0.253 0.000 1.136 139 R CA 1.872 57.799 56.100 -0.289 0.000 0.959 139 R CB -0.620 29.629 30.300 -0.084 0.000 0.856 139 R HN 0.403 nan 8.270 nan 0.000 0.437 140 N N 0.155 118.781 118.700 -0.123 0.000 2.188 140 N HA -0.134 4.572 4.740 -0.056 0.000 0.184 140 N C 0.967 176.419 175.510 -0.096 0.000 1.018 140 N CA 1.630 54.626 53.050 -0.090 0.000 0.858 140 N CB -0.008 38.461 38.487 -0.028 0.000 0.989 140 N HN 0.198 nan 8.380 nan 0.000 0.426 141 D N -0.191 120.158 120.400 -0.085 0.000 2.149 141 D HA -0.016 4.591 4.640 -0.056 0.000 0.201 141 D C 1.883 178.093 176.300 -0.150 0.000 0.972 141 D CA 0.562 54.533 54.000 -0.049 0.000 0.835 141 D CB -0.069 40.791 40.800 0.100 0.000 0.966 141 D HN 0.377 nan 8.370 nan 0.000 0.476 142 I N 1.053 121.426 120.570 -0.329 0.000 2.252 142 I HA -0.238 3.898 4.170 -0.056 0.000 0.245 142 I C 2.422 178.312 176.117 -0.378 0.000 1.102 142 I CA 0.939 61.994 61.300 -0.409 0.000 1.385 142 I CB -0.205 37.378 38.000 -0.695 0.000 1.064 142 I HN -0.077 nan 8.210 nan 0.000 0.414 143 A N 0.837 123.438 122.820 -0.365 0.000 1.940 143 A HA -0.207 4.079 4.320 -0.056 0.000 0.219 143 A C 2.547 180.100 177.584 -0.051 0.000 1.176 143 A CA 1.915 53.806 52.037 -0.245 0.000 0.631 143 A CB -0.809 18.082 19.000 -0.180 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.170 122.624 122.820 -0.044 0.000 1.908 144 A HA -0.174 4.112 4.320 -0.056 0.000 0.218 144 A C 2.075 179.691 177.584 0.052 0.000 1.181 144 A CA 1.847 53.889 52.037 0.009 0.000 0.627 144 A CB -0.344 18.658 19.000 0.003 0.000 0.818 144 A HN 0.388 nan 8.150 nan 0.000 0.445 145 K N -1.123 119.314 120.400 0.061 0.000 2.097 145 K HA -0.101 4.185 4.320 -0.056 0.000 0.205 145 K C 1.792 178.523 176.600 0.218 0.000 1.050 145 K CA 1.168 57.523 56.287 0.113 0.000 0.938 145 K CB -0.625 31.934 32.500 0.099 0.000 0.718 145 K HN 0.599 nan 8.250 nan 0.000 0.442 146 Y N 1.828 122.133 120.300 0.010 0.000 2.145 146 Y HA -0.149 4.379 4.550 -0.035 0.000 0.286 146 Y C 2.536 178.480 175.900 0.073 0.000 1.145 146 Y CA 0.958 59.104 58.100 0.077 0.000 1.148 146 Y CB -0.525 38.004 38.460 0.115 0.000 0.981 146 Y HN 0.074 nan 8.280 nan 0.000 0.507 147 K N 0.521 121.042 120.400 0.201 0.000 2.063 147 K HA -0.260 4.026 4.320 -0.056 0.000 0.208 147 K C 2.114 178.758 176.600 0.074 0.000 1.048 147 K CA 1.835 58.184 56.287 0.104 0.000 0.928 147 K CB -0.211 32.326 32.500 0.063 0.000 0.713 147 K HN 0.361 nan 8.250 nan 0.000 0.442 148 E N 0.423 120.666 120.200 0.072 0.000 2.070 148 E HA -0.200 4.116 4.350 -0.056 0.000 0.197 148 E C 1.779 178.403 176.600 0.039 0.000 1.004 148 E CA 1.456 57.884 56.400 0.047 0.000 0.805 148 E CB -0.042 29.685 29.700 0.045 0.000 0.744 148 E HN 0.365 nan 8.360 nan 0.000 0.451 149 L N -0.620 120.631 121.223 0.048 0.000 2.552 149 L HA 0.130 4.436 4.340 -0.056 0.000 0.227 149 L C 1.411 178.309 176.870 0.047 0.000 1.146 149 L CA 0.346 55.201 54.840 0.026 0.000 0.858 149 L CB -0.064 41.985 42.059 -0.016 0.000 0.969 149 L HN 0.348 nan 8.230 nan 0.000 0.451 150 G N 0.676 109.510 108.800 0.057 0.000 2.249 150 G HA2 -0.353 3.574 3.960 -0.056 0.000 0.273 150 G HA3 -0.353 3.574 3.960 -0.056 0.000 0.273 150 G C 0.036 174.962 174.900 0.043 0.000 1.036 150 G CA 0.008 45.130 45.100 0.038 0.000 0.824 150 G HN 0.267 nan 8.290 nan 0.000 0.504 151 F N 1.139 121.033 119.950 -0.093 0.000 2.410 151 F HA 0.669 5.145 4.527 -0.085 0.000 0.348 151 F C 0.416 176.158 175.800 -0.096 0.000 1.106 151 F CA -0.702 57.198 58.000 -0.167 0.000 1.163 151 F CB 1.002 39.768 39.000 -0.390 0.000 1.129 151 F HN 0.183 nan 8.300 nan 0.000 0.516 152 Q N 0.000 119.151 119.800 -1.081 0.000 2.315 152 Q HA 0.000 4.306 4.340 -0.056 0.000 0.214 152 Q CA 0.000 55.309 55.803 -0.824 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.401 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481