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 1y6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSLIK cAIPGSHPLL DFNNYGcYcG LGGSGTPVDE LDRccETHDc DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYcKGESDK c 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 1 A CB 0.000 18.889 19.000 -0.185 0.000 0.831 2 L N 1.113 122.491 121.223 0.259 0.000 2.042 2 L HA -0.102 4.239 4.340 0.001 0.000 0.210 2 L C 2.367 179.331 176.870 0.156 0.000 1.076 2 L CA 3.294 58.260 54.840 0.210 0.000 0.749 2 L CB -0.586 41.479 42.059 0.010 0.000 0.893 2 L HN 0.953 nan 8.230 nan 0.000 0.432 3 W N -0.679 120.670 121.300 0.081 0.000 2.425 3 W HA -0.167 4.493 4.660 -0.001 0.000 0.277 3 W C 1.725 178.276 176.519 0.054 0.000 1.231 3 W CA 0.840 58.217 57.345 0.052 0.000 1.248 3 W CB -1.090 28.392 29.460 0.038 0.000 1.117 3 W HN 0.346 nan 8.180 nan 0.000 0.568 4 Q N -0.213 119.097 119.800 -0.817 0.000 2.123 4 Q HA -0.140 4.200 4.340 0.001 0.000 0.199 4 Q C 2.226 178.060 176.000 -0.278 0.000 0.966 4 Q CA 1.386 56.636 55.803 -0.921 0.000 0.845 4 Q CB -0.626 27.289 28.738 -1.372 0.000 0.907 4 Q HN 0.140 nan 8.270 nan 0.000 0.439 5 F N 2.101 121.933 119.950 -0.197 0.000 2.134 5 F HA -0.132 4.395 4.527 0.000 0.000 0.299 5 F C 2.302 178.067 175.800 -0.058 0.000 1.097 5 F CA 1.391 59.363 58.000 -0.046 0.000 1.264 5 F CB -0.320 38.756 39.000 0.127 0.000 1.001 5 F HN -0.104 nan 8.300 nan 0.000 0.479 6 R N -0.494 120.009 120.500 0.004 0.000 2.096 6 R HA -0.159 4.182 4.340 0.001 0.000 0.235 6 R C 2.561 178.852 176.300 -0.014 0.000 1.127 6 R CA 1.649 57.713 56.100 -0.060 0.000 0.968 6 R CB -0.661 29.665 30.300 0.043 0.000 0.861 6 R HN 0.304 nan 8.270 nan 0.000 0.440 7 S N 0.170 115.889 115.700 0.033 0.000 2.383 7 S HA -0.030 4.440 4.470 0.001 0.000 0.227 7 S C 1.928 176.534 174.600 0.011 0.000 1.026 7 S CA 0.879 59.124 58.200 0.074 0.000 0.981 7 S CB -0.132 63.171 63.200 0.172 0.000 0.818 7 S HN 0.372 nan 8.310 nan 0.000 0.472 8 L N 1.201 122.373 121.223 -0.085 0.000 2.046 8 L HA -0.091 4.250 4.340 0.001 0.000 0.208 8 L C 2.335 179.183 176.870 -0.037 0.000 1.077 8 L CA 0.878 55.679 54.840 -0.066 0.000 0.747 8 L CB -0.599 41.433 42.059 -0.044 0.000 0.896 8 L HN 0.359 nan 8.230 nan 0.000 0.432 9 I N 0.166 120.681 120.570 -0.091 0.000 2.226 9 I HA -0.261 3.910 4.170 0.001 0.000 0.245 9 I C 2.474 178.588 176.117 -0.006 0.000 1.100 9 I CA 1.524 62.761 61.300 -0.105 0.000 1.374 9 I CB -1.030 36.869 38.000 -0.168 0.000 1.057 9 I HN 0.302 nan 8.210 nan 0.000 0.413 10 K N -0.058 120.345 120.400 0.006 0.000 2.211 10 K HA -0.146 4.175 4.320 0.001 0.000 0.203 10 K C 2.274 178.894 176.600 0.034 0.000 1.050 10 K CA 1.019 57.318 56.287 0.019 0.000 0.945 10 K CB -0.462 32.043 32.500 0.009 0.000 0.732 10 K HN 0.396 nan 8.250 nan 0.000 0.451 11 c N 1.095 119.723 118.600 0.047 0.000 2.473 11 c HA -0.008 4.562 4.570 0.001 0.000 0.279 11 c C 2.904 177.018 174.090 0.041 0.000 1.250 11 c CA 1.307 57.674 56.329 0.063 0.000 1.713 11 c CB -0.802 41.766 42.510 0.097 0.000 2.066 11 c HN 0.525 nan 8.230 nan 0.000 0.474 12 A N 0.027 122.862 122.820 0.024 0.000 1.933 12 A HA 0.140 4.461 4.320 0.001 0.000 0.218 12 A C 1.075 178.677 177.584 0.031 0.000 1.175 12 A CA 1.396 53.443 52.037 0.016 0.000 0.628 12 A CB -0.479 18.513 19.000 -0.013 0.000 0.814 12 A HN 0.692 nan 8.150 nan 0.000 0.444 13 I N 0.366 120.961 120.570 0.043 0.000 2.555 13 I HA 0.241 4.411 4.170 0.001 0.000 0.275 13 I C -2.846 173.297 176.117 0.042 0.000 1.082 13 I CA -2.153 59.184 61.300 0.061 0.000 1.167 13 I CB 1.697 39.771 38.000 0.122 0.000 1.312 13 I HN -0.063 nan 8.210 nan 0.000 0.493 14 P HA 0.084 nan 4.420 nan 0.000 0.265 14 P C 1.046 178.348 177.300 0.004 0.000 1.193 14 P CA 0.802 63.910 63.100 0.013 0.000 0.765 14 P CB 0.752 32.461 31.700 0.016 0.000 0.823 15 G N 1.740 110.530 108.800 -0.018 0.000 2.199 15 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 15 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 15 G C 0.400 175.288 174.900 -0.019 0.000 0.982 15 G CA 0.284 45.375 45.100 -0.014 0.000 0.632 15 G HN 0.782 nan 8.290 nan 0.000 0.529 16 S N -0.042 115.635 115.700 -0.038 0.000 2.603 16 S HA 0.603 5.073 4.470 0.001 0.000 0.268 16 S C -0.071 174.433 174.600 -0.161 0.000 1.317 16 S CA -0.294 57.892 58.200 -0.024 0.000 1.012 16 S CB 1.083 64.343 63.200 0.099 0.000 0.926 16 S HN 0.384 nan 8.310 nan 0.000 0.539 17 H N 1.458 120.483 119.070 -0.075 0.000 2.569 17 H HA 0.262 4.819 4.556 0.002 0.000 0.247 17 H C -2.153 173.134 175.328 -0.068 0.000 1.346 17 H CA -1.546 54.468 56.048 -0.057 0.000 1.502 17 H CB 1.176 30.890 29.762 -0.082 0.000 1.512 17 H HN 0.484 nan 8.280 nan 0.000 0.502 18 P HA -0.248 nan 4.420 nan 0.000 0.219 18 P C 1.744 179.104 177.300 0.101 0.000 1.161 18 P CA 1.309 64.513 63.100 0.174 0.000 0.909 18 P CB 0.430 32.181 31.700 0.086 0.000 0.793 19 L N -1.794 119.464 121.223 0.059 0.000 2.056 19 L HA -0.146 4.195 4.340 0.001 0.000 0.207 19 L C 2.541 179.427 176.870 0.027 0.000 1.078 19 L CA 1.154 56.021 54.840 0.045 0.000 0.749 19 L CB -0.756 41.328 42.059 0.042 0.000 0.901 19 L HN 0.019 nan 8.230 nan 0.000 0.433 20 L N -0.668 120.562 121.223 0.011 0.000 2.044 20 L HA -0.165 4.176 4.340 0.001 0.000 0.205 20 L C 2.088 178.910 176.870 -0.080 0.000 1.075 20 L CA 1.461 56.286 54.840 -0.024 0.000 0.747 20 L CB -0.230 41.807 42.059 -0.038 0.000 0.903 20 L HN 0.260 nan 8.230 nan 0.000 0.435 21 D N -0.406 119.860 120.400 -0.224 0.000 2.137 21 D HA -0.109 4.531 4.640 0.001 0.000 0.202 21 D C 1.857 177.814 176.300 -0.572 0.000 0.970 21 D CA 1.538 55.222 54.000 -0.526 0.000 0.837 21 D CB 0.024 40.169 40.800 -1.092 0.000 0.981 21 D HN 0.381 nan 8.370 nan 0.000 0.475 22 F N 0.201 120.140 119.950 -0.017 0.000 2.602 22 F HA 0.135 4.662 4.527 0.001 0.000 0.284 22 F C 1.131 176.925 175.800 -0.010 0.000 1.111 22 F CA -0.556 57.369 58.000 -0.124 0.000 1.405 22 F CB -0.429 38.389 39.000 -0.303 0.000 1.121 22 F HN -0.221 nan 8.300 nan 0.000 0.603 23 N N 1.711 120.505 118.700 0.156 0.000 2.454 23 N HA -0.107 4.634 4.740 0.001 0.000 0.254 23 N C 0.024 175.613 175.510 0.131 0.000 1.228 23 N CA 0.281 53.408 53.050 0.129 0.000 0.900 23 N CB 0.182 38.718 38.487 0.082 0.000 1.089 23 N HN 0.186 nan 8.380 nan 0.000 0.449 24 N N 1.826 120.602 118.700 0.127 0.000 2.727 24 N HA -0.282 4.459 4.740 0.001 0.000 0.251 24 N C -2.073 173.517 175.510 0.133 0.000 1.040 24 N CA 0.808 53.919 53.050 0.101 0.000 0.712 24 N CB -1.683 36.842 38.487 0.064 0.000 0.912 24 N HN 0.562 nan 8.380 nan 0.000 0.545 25 Y N 0.263 120.577 120.300 0.022 0.000 2.391 25 Y HA 0.569 5.120 4.550 0.002 0.000 0.341 25 Y C 1.006 176.904 175.900 -0.002 0.000 0.965 25 Y CA 0.679 58.776 58.100 -0.004 0.000 1.067 25 Y CB 1.250 39.699 38.460 -0.018 0.000 1.199 25 Y HN 0.545 nan 8.280 nan 0.000 0.450 26 G N 2.817 111.409 108.800 -0.347 0.000 2.575 26 G HA2 -0.317 3.643 3.960 0.001 0.000 0.267 26 G HA3 -0.317 3.643 3.960 0.001 0.000 0.267 26 G C 0.641 175.511 174.900 -0.050 0.000 1.264 26 G CA 0.005 44.985 45.100 -0.201 0.000 0.935 26 G HN 0.944 nan 8.290 nan 0.000 0.568 27 c N -1.394 117.211 118.600 0.009 0.000 2.590 27 c HA 0.397 4.968 4.570 0.001 0.000 0.272 27 c C 1.986 175.908 174.090 -0.279 0.000 1.338 27 c CA 1.377 57.648 56.329 -0.097 0.000 1.746 27 c CB -0.987 41.479 42.510 -0.072 0.000 2.020 27 c HN 0.499 nan 8.230 nan 0.000 0.531 28 Y N -1.354 118.995 120.300 0.083 0.000 2.430 28 Y HA 0.246 4.797 4.550 0.001 0.000 0.254 28 Y C 1.390 177.377 175.900 0.145 0.000 1.088 28 Y CA -0.344 57.822 58.100 0.109 0.000 1.267 28 Y CB -0.212 38.312 38.460 0.108 0.000 1.204 28 Y HN 0.083 nan 8.280 nan 0.000 0.515 29 c N 2.543 121.309 118.600 0.277 0.000 2.459 29 c HA 0.661 5.232 4.570 0.001 0.000 0.358 29 c C 1.089 175.297 174.090 0.196 0.000 1.162 29 c CA 0.253 56.731 56.329 0.247 0.000 1.559 29 c CB -1.667 40.986 42.510 0.239 0.000 2.132 29 c HN 0.711 nan 8.230 nan 0.000 0.536 30 G N 2.598 111.513 108.800 0.192 0.000 2.369 30 G HA2 0.146 4.106 3.960 0.001 0.000 0.295 30 G HA3 0.146 4.106 3.960 0.001 0.000 0.295 30 G C -1.131 173.862 174.900 0.155 0.000 1.298 30 G CA -1.125 44.065 45.100 0.149 0.000 0.940 30 G HN 0.521 nan 8.290 nan 0.000 0.536 31 L N 1.607 122.907 121.223 0.128 0.000 2.559 31 L HA 0.403 4.743 4.340 0.001 0.000 0.274 31 L C 1.575 178.506 176.870 0.100 0.000 1.205 31 L CA 1.774 56.696 54.840 0.136 0.000 0.907 31 L CB -0.049 42.075 42.059 0.108 0.000 1.153 31 L HN 2.268 nan 8.230 nan 0.000 0.490 32 G N 2.743 111.614 108.800 0.118 0.000 2.642 32 G HA2 0.187 4.147 3.960 0.001 0.000 0.231 32 G HA3 0.187 4.147 3.960 0.001 0.000 0.231 32 G C -0.154 174.757 174.900 0.018 0.000 1.338 32 G CA -0.438 44.703 45.100 0.069 0.000 0.883 32 G HN 1.345 nan 8.290 nan 0.000 0.570 33 G N -2.350 106.382 108.800 -0.112 0.000 2.358 33 G HA2 0.751 4.711 3.960 0.001 0.000 0.303 33 G HA3 0.751 4.711 3.960 0.001 0.000 0.303 33 G C -0.481 174.115 174.900 -0.507 0.000 1.537 33 G CA 1.088 45.894 45.100 -0.489 0.000 0.928 33 G HN 2.928 nan 8.290 nan 0.000 0.656 34 S N -0.898 114.292 115.700 -0.850 0.000 2.656 34 S HA 0.969 5.439 4.470 0.001 0.000 0.265 34 S C 0.650 175.146 174.600 -0.173 0.000 1.132 34 S CA 0.500 58.531 58.200 -0.282 0.000 0.819 34 S CB 0.998 64.119 63.200 -0.131 0.000 1.119 34 S HN 3.057 nan 8.310 nan 0.000 0.476 35 G N 0.382 109.214 108.800 0.054 0.000 2.697 35 G HA2 0.021 3.981 3.960 0.001 0.000 0.240 35 G HA3 0.021 3.981 3.960 0.001 0.000 0.240 35 G C -0.301 174.748 174.900 0.249 0.000 1.346 35 G CA -0.157 45.007 45.100 0.105 0.000 0.887 35 G HN 1.672 nan 8.290 nan 0.000 0.569 36 T N 3.268 117.928 114.554 0.178 0.000 2.795 36 T HA 0.582 4.932 4.350 0.001 0.000 0.282 36 T C -2.191 172.614 174.700 0.176 0.000 0.980 36 T CA -0.502 61.694 62.100 0.160 0.000 1.012 36 T CB 1.675 70.589 68.868 0.076 0.000 0.936 36 T HN 0.527 nan 8.240 nan 0.000 0.457 37 P HA -0.009 nan 4.420 nan 0.000 0.264 37 P C 1.155 178.472 177.300 0.027 0.000 1.183 37 P CA -0.157 63.027 63.100 0.139 0.000 0.763 37 P CB 0.389 32.104 31.700 0.026 0.000 0.807 38 V N -0.472 119.406 119.914 -0.059 0.000 3.217 38 V HA 0.041 4.161 4.120 0.001 0.000 0.264 38 V C 0.400 176.389 176.094 -0.174 0.000 1.135 38 V CA 1.315 63.469 62.300 -0.243 0.000 1.142 38 V CB -1.205 30.228 31.823 -0.649 0.000 0.754 38 V HN 0.636 nan 8.190 nan 0.000 0.484 39 D N -2.527 117.856 120.400 -0.028 0.000 2.809 39 D HA 0.088 4.728 4.640 0.001 0.000 0.336 39 D C 0.747 177.097 176.300 0.082 0.000 1.367 39 D CA -0.074 53.966 54.000 0.066 0.000 0.815 39 D CB 0.899 41.807 40.800 0.180 0.000 1.381 39 D HN -0.030 nan 8.370 nan 0.000 0.471 40 E N -0.919 119.331 120.200 0.084 0.000 2.070 40 E HA -0.214 4.136 4.350 0.001 0.000 0.197 40 E C 1.891 178.539 176.600 0.080 0.000 1.004 40 E CA 1.357 57.800 56.400 0.070 0.000 0.805 40 E CB -0.043 29.697 29.700 0.066 0.000 0.744 40 E HN 0.353 nan 8.360 nan 0.000 0.451 41 L N 1.509 122.781 121.223 0.081 0.000 2.042 41 L HA -0.191 4.149 4.340 0.001 0.000 0.210 41 L C 1.912 178.813 176.870 0.052 0.000 1.076 41 L CA 2.204 57.048 54.840 0.008 0.000 0.749 41 L CB -0.634 41.332 42.059 -0.155 0.000 0.893 41 L HN 0.126 nan 8.230 nan 0.000 0.432 42 D N -0.676 119.820 120.400 0.160 0.000 2.178 42 D HA -0.168 4.473 4.640 0.001 0.000 0.201 42 D C 2.274 178.653 176.300 0.132 0.000 0.980 42 D CA 1.010 55.132 54.000 0.203 0.000 0.842 42 D CB 0.046 40.964 40.800 0.196 0.000 0.948 42 D HN 0.342 nan 8.370 nan 0.000 0.472 43 R N -0.552 119.991 120.500 0.072 0.000 2.115 43 R HA -0.041 4.299 4.340 0.001 0.000 0.230 43 R C 2.533 178.858 176.300 0.041 0.000 1.111 43 R CA 0.860 56.964 56.100 0.006 0.000 0.976 43 R CB -0.447 29.854 30.300 0.001 0.000 0.870 43 R HN 0.293 nan 8.270 nan 0.000 0.445 44 c N -0.206 118.467 118.600 0.121 0.000 2.429 44 c HA -0.143 4.428 4.570 0.001 0.000 0.277 44 c C 2.874 177.118 174.090 0.257 0.000 1.262 44 c CA 0.336 56.784 56.329 0.199 0.000 1.733 44 c CB -0.783 41.956 42.510 0.380 0.000 2.010 44 c HN 0.607 nan 8.230 nan 0.000 0.483 45 c N 0.135 118.916 118.600 0.302 0.000 2.450 45 c HA -0.089 4.481 4.570 0.001 0.000 0.279 45 c C 2.642 176.868 174.090 0.227 0.000 1.335 45 c CA 1.009 57.534 56.329 0.326 0.000 1.749 45 c CB -1.426 41.283 42.510 0.332 0.000 1.963 45 c HN 0.689 nan 8.230 nan 0.000 0.501 46 E N 0.848 121.074 120.200 0.043 0.000 2.077 46 E HA -0.196 4.155 4.350 0.001 0.000 0.193 46 E C 1.880 178.428 176.600 -0.086 0.000 0.989 46 E CA 1.611 57.863 56.400 -0.246 0.000 0.800 46 E CB -0.087 29.186 29.700 -0.711 0.000 0.746 46 E HN 0.551 nan 8.360 nan 0.000 0.452 47 T N 0.338 114.872 114.554 -0.034 0.000 2.746 47 T HA -0.187 4.164 4.350 0.001 0.000 0.267 47 T C 1.640 176.339 174.700 -0.002 0.000 1.039 47 T CA 1.333 63.420 62.100 -0.022 0.000 1.142 47 T CB -0.433 68.426 68.868 -0.016 0.000 0.866 47 T HN 0.356 nan 8.240 nan 0.000 0.444 48 H N 1.201 120.234 119.070 -0.062 0.000 2.389 48 H HA -0.090 4.467 4.556 0.001 0.000 0.299 48 H C 1.655 176.895 175.328 -0.148 0.000 1.081 48 H CA 1.529 57.488 56.048 -0.149 0.000 1.345 48 H CB -0.113 29.550 29.762 -0.165 0.000 1.393 48 H HN 0.242 nan 8.280 nan 0.000 0.520 49 D N 0.059 120.499 120.400 0.067 0.000 2.104 49 D HA -0.142 4.499 4.640 0.001 0.000 0.194 49 D C 2.588 178.912 176.300 0.041 0.000 0.994 49 D CA 1.238 55.288 54.000 0.083 0.000 0.830 49 D CB -0.785 40.144 40.800 0.215 0.000 0.959 49 D HN 0.323 nan 8.370 nan 0.000 0.452 50 c N -0.008 118.606 118.600 0.023 0.000 2.413 50 c HA -0.155 4.415 4.570 0.001 0.000 0.276 50 c C 3.056 177.166 174.090 0.033 0.000 1.248 50 c CA 0.281 56.623 56.329 0.022 0.000 1.742 50 c CB -0.927 41.581 42.510 -0.002 0.000 2.017 50 c HN 0.501 nan 8.230 nan 0.000 0.481 51 c N -0.504 118.091 118.600 -0.009 0.000 2.413 51 c HA -0.141 4.430 4.570 0.001 0.000 0.276 51 c C 2.562 176.769 174.090 0.194 0.000 1.248 51 c CA 0.984 57.343 56.329 0.051 0.000 1.742 51 c CB -1.483 40.948 42.510 -0.131 0.000 2.017 51 c HN 0.667 nan 8.230 nan 0.000 0.481 52 Y N 1.024 121.203 120.300 -0.202 0.000 2.293 52 Y HA -0.049 4.502 4.550 0.001 0.000 0.291 52 Y C 2.670 178.500 175.900 -0.116 0.000 1.137 52 Y CA 1.528 59.510 58.100 -0.197 0.000 1.202 52 Y CB -0.844 37.454 38.460 -0.270 0.000 0.990 52 Y HN 0.394 nan 8.280 nan 0.000 0.537 53 R N 0.436 120.985 120.500 0.081 0.000 2.081 53 R HA -0.164 4.177 4.340 0.001 0.000 0.235 53 R C 1.412 177.686 176.300 -0.043 0.000 1.131 53 R CA 2.013 58.123 56.100 0.016 0.000 0.960 53 R CB -0.251 30.068 30.300 0.031 0.000 0.856 53 R HN 0.196 nan 8.270 nan 0.000 0.436 54 D N 0.477 120.867 120.400 -0.015 0.000 2.117 54 D HA -0.093 4.548 4.640 0.001 0.000 0.198 54 D C 1.772 177.859 176.300 -0.356 0.000 0.982 54 D CA 1.499 55.444 54.000 -0.092 0.000 0.828 54 D CB -0.273 40.584 40.800 0.095 0.000 0.967 54 D HN 0.391 nan 8.370 nan 0.000 0.464 55 A N 1.056 123.668 122.820 -0.347 0.000 1.933 55 A HA -0.213 4.108 4.320 0.001 0.000 0.218 55 A C 1.997 179.333 177.584 -0.414 0.000 1.175 55 A CA 1.425 53.112 52.037 -0.583 0.000 0.628 55 A CB -0.406 18.421 19.000 -0.288 0.000 0.814 55 A HN 0.159 nan 8.150 nan 0.000 0.444 56 K N -0.212 120.017 120.400 -0.285 0.000 2.283 56 K HA -0.059 4.262 4.320 0.001 0.000 0.202 56 K C 0.718 177.179 176.600 -0.232 0.000 1.048 56 K CA 1.089 57.234 56.287 -0.236 0.000 0.948 56 K CB -0.105 32.291 32.500 -0.173 0.000 0.742 56 K HN 0.409 nan 8.250 nan 0.000 0.458 57 N N 0.703 119.261 118.700 -0.237 0.000 2.280 57 N HA -0.001 4.740 4.740 0.001 0.000 0.192 57 N C -0.051 175.329 175.510 -0.216 0.000 1.109 57 N CA 0.011 52.941 53.050 -0.200 0.000 0.855 57 N CB 0.234 38.629 38.487 -0.154 0.000 0.974 57 N HN 0.048 nan 8.380 nan 0.000 0.482 58 L N 1.639 122.681 121.223 -0.301 0.000 2.416 58 L HA 0.056 4.397 4.340 0.001 0.000 0.272 58 L C 1.233 178.004 176.870 -0.166 0.000 1.161 58 L CA 0.274 54.940 54.840 -0.291 0.000 0.845 58 L CB 0.657 42.439 42.059 -0.461 0.000 1.119 58 L HN -0.108 nan 8.230 nan 0.000 0.464 59 D N 0.910 121.248 120.400 -0.103 0.000 2.126 59 D HA -0.218 4.423 4.640 0.001 0.000 0.190 59 D C 1.969 178.260 176.300 -0.015 0.000 1.001 59 D CA 1.926 55.906 54.000 -0.033 0.000 0.841 59 D CB 0.121 40.910 40.800 -0.019 0.000 0.949 59 D HN 0.688 nan 8.370 nan 0.000 0.446 60 S N -1.365 114.311 115.700 -0.041 0.000 2.500 60 S HA -0.104 4.367 4.470 0.001 0.000 0.239 60 S C 1.828 176.409 174.600 -0.031 0.000 0.989 60 S CA 0.857 59.043 58.200 -0.023 0.000 0.951 60 S CB -0.226 62.958 63.200 -0.025 0.000 0.759 60 S HN 0.339 nan 8.310 nan 0.000 0.523 61 c N 0.173 118.728 118.600 -0.075 0.000 2.689 61 c HA 0.344 4.915 4.570 0.001 0.000 0.336 61 c C 2.253 176.292 174.090 -0.085 0.000 1.304 61 c CA -0.503 55.768 56.329 -0.096 0.000 1.860 61 c CB -0.664 41.736 42.510 -0.183 0.000 2.405 61 c HN 0.578 nan 8.230 nan 0.000 0.557 62 K N 0.930 121.274 120.400 -0.093 0.000 2.054 62 K HA -0.292 4.029 4.320 0.001 0.000 0.227 62 K C 1.158 177.560 176.600 -0.329 0.000 1.019 62 K CA 2.464 58.636 56.287 -0.191 0.000 0.978 62 K CB -0.436 32.039 32.500 -0.042 0.000 0.782 62 K HN 0.490 nan 8.250 nan 0.000 0.454 63 F N -0.736 119.184 119.950 -0.049 0.000 2.694 63 F HA 0.180 4.707 4.527 0.001 0.000 0.292 63 F C 1.856 177.637 175.800 -0.031 0.000 1.121 63 F CA 0.002 57.981 58.000 -0.035 0.000 1.352 63 F CB 0.007 38.991 39.000 -0.027 0.000 1.107 63 F HN -0.071 nan 8.300 nan 0.000 0.597 64 L N -0.524 120.782 121.223 0.137 0.000 2.109 64 L HA 0.012 4.353 4.340 0.001 0.000 0.207 64 L C 0.093 176.977 176.870 0.022 0.000 1.086 64 L CA 0.736 55.618 54.840 0.069 0.000 0.760 64 L CB -0.136 41.952 42.059 0.048 0.000 0.910 64 L HN -0.189 nan 8.230 nan 0.000 0.437 65 V N -0.561 119.341 119.914 -0.020 0.000 2.357 65 V HA 0.145 4.266 4.120 0.001 0.000 0.281 65 V C -0.368 175.668 176.094 -0.096 0.000 1.015 65 V CA -0.412 61.854 62.300 -0.056 0.000 0.827 65 V CB 1.375 33.148 31.823 -0.083 0.000 1.018 65 V HN 0.013 nan 8.190 nan 0.000 0.432 66 D N 2.343 122.701 120.400 -0.071 0.000 2.271 66 D HA 0.028 4.668 4.640 0.001 0.000 0.206 66 D C 0.808 177.062 176.300 -0.076 0.000 0.967 66 D CA 1.061 55.011 54.000 -0.084 0.000 0.867 66 D CB 0.234 41.004 40.800 -0.051 0.000 0.960 66 D HN 0.527 nan 8.370 nan 0.000 0.509 67 N N -0.504 118.163 118.700 -0.055 0.000 2.576 67 N HA 0.212 4.952 4.740 0.001 0.000 0.269 67 N C -2.381 173.070 175.510 -0.098 0.000 1.058 67 N CA -1.924 51.103 53.050 -0.038 0.000 0.860 67 N CB 1.961 40.486 38.487 0.063 0.000 1.249 67 N HN -0.299 nan 8.380 nan 0.000 0.525 68 P HA -0.122 nan 4.420 nan 0.000 0.219 68 P C 0.314 177.460 177.300 -0.256 0.000 1.144 68 P CA 1.136 63.941 63.100 -0.493 0.000 0.806 68 P CB 0.008 30.933 31.700 -1.291 0.000 0.771 69 Y N -0.957 119.365 120.300 0.038 0.000 2.578 69 Y HA -0.016 4.535 4.550 0.000 0.000 0.297 69 Y C 1.992 177.943 175.900 0.086 0.000 1.176 69 Y CA 1.032 59.213 58.100 0.135 0.000 1.315 69 Y CB -1.226 37.364 38.460 0.215 0.000 1.031 69 Y HN 0.114 nan 8.280 nan 0.000 0.524 70 T N -4.272 110.384 114.554 0.171 0.000 3.010 70 T HA 0.116 4.467 4.350 0.001 0.000 0.257 70 T C 0.387 175.136 174.700 0.080 0.000 1.020 70 T CA -0.125 62.053 62.100 0.129 0.000 0.938 70 T CB 0.079 69.006 68.868 0.099 0.000 1.049 70 T HN -0.026 nan 8.240 nan 0.000 0.522 71 E N 3.437 123.660 120.200 0.039 0.000 2.089 71 E HA 0.400 4.751 4.350 0.001 0.000 0.284 71 E C 0.007 176.605 176.600 -0.005 0.000 1.023 71 E CA -0.449 55.964 56.400 0.021 0.000 0.819 71 E CB 0.701 30.396 29.700 -0.007 0.000 1.076 71 E HN 0.471 nan 8.360 nan 0.000 0.396 72 S N 3.767 119.461 115.700 -0.010 0.000 2.592 72 S HA 0.538 5.009 4.470 0.001 0.000 0.271 72 S C -0.351 174.218 174.600 -0.051 0.000 1.326 72 S CA -0.539 57.585 58.200 -0.127 0.000 1.024 72 S CB 0.358 63.571 63.200 0.022 0.000 0.921 72 S HN 0.471 nan 8.310 nan 0.000 0.527 73 Y N -1.086 119.226 120.300 0.019 0.000 2.669 73 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 73 Y C -0.244 175.719 175.900 0.105 0.000 1.116 73 Y CA -1.589 56.535 58.100 0.040 0.000 1.081 73 Y CB 0.875 39.337 38.460 0.003 0.000 1.297 73 Y HN 0.647 nan 8.280 nan 0.000 0.484 74 S N 1.302 117.232 115.700 0.384 0.000 2.442 74 S HA 0.705 5.176 4.470 0.001 0.000 0.297 74 S C -1.382 173.436 174.600 0.365 0.000 1.131 74 S CA -0.337 58.034 58.200 0.284 0.000 1.092 74 S CB -0.313 62.974 63.200 0.146 0.000 0.998 74 S HN 0.818 nan 8.310 nan 0.000 0.478 75 Y N 1.344 121.741 120.300 0.160 0.000 2.670 75 Y HA 0.799 5.353 4.550 0.006 0.000 0.334 75 Y C -0.853 175.098 175.900 0.084 0.000 1.185 75 Y CA -1.011 57.160 58.100 0.118 0.000 1.053 75 Y CB 0.797 39.360 38.460 0.172 0.000 1.298 75 Y HN 0.601 nan 8.280 nan 0.000 0.459 76 S N 0.640 116.280 115.700 -0.101 0.000 2.588 76 S HA 0.711 5.182 4.470 0.001 0.000 0.275 76 S C -1.718 172.919 174.600 0.061 0.000 1.130 76 S CA -0.604 57.482 58.200 -0.189 0.000 0.855 76 S CB 1.409 64.558 63.200 -0.085 0.000 1.116 76 S HN 1.506 nan 8.310 nan 0.000 0.472 77 c N 1.995 120.621 118.600 0.044 0.000 2.397 77 c HA 0.873 5.444 4.570 0.001 0.000 0.325 77 c C -0.509 173.616 174.090 0.058 0.000 1.201 77 c CA 0.072 56.471 56.329 0.115 0.000 1.377 77 c CB 0.403 43.027 42.510 0.190 0.000 2.038 77 c HN 1.045 nan 8.230 nan 0.000 0.457 78 S N 5.108 120.838 115.700 0.050 0.000 2.736 78 S HA 0.493 4.964 4.470 0.001 0.000 0.285 78 S C -0.448 174.170 174.600 0.030 0.000 1.163 78 S CA -0.303 57.916 58.200 0.032 0.000 1.025 78 S CB 0.156 63.368 63.200 0.021 0.000 1.030 78 S HN 1.029 nan 8.310 nan 0.000 0.486 79 N N 2.875 121.592 118.700 0.028 0.000 2.725 79 N HA -0.176 4.564 4.740 0.001 0.000 0.251 79 N C 0.545 176.071 175.510 0.026 0.000 1.031 79 N CA 2.062 55.126 53.050 0.024 0.000 0.720 79 N CB -1.929 36.569 38.487 0.018 0.000 0.930 79 N HN 1.425 nan 8.380 nan 0.000 0.543 80 T N -5.390 109.184 114.554 0.033 0.000 5.221 80 T HA -0.376 3.974 4.350 0.001 0.000 0.299 80 T C -0.163 174.555 174.700 0.031 0.000 1.489 80 T CA 1.674 63.794 62.100 0.033 0.000 2.593 80 T CB -1.527 67.356 68.868 0.026 0.000 1.859 80 T HN 0.695 nan 8.240 nan 0.000 0.982 81 E N 0.433 120.653 120.200 0.034 0.000 2.156 81 E HA 0.699 5.050 4.350 0.001 0.000 0.279 81 E C -0.039 176.590 176.600 0.049 0.000 0.965 81 E CA -0.974 55.444 56.400 0.030 0.000 0.789 81 E CB 0.763 30.476 29.700 0.022 0.000 1.098 81 E HN 0.638 nan 8.360 nan 0.000 0.397 82 I N 3.645 124.242 120.570 0.044 0.000 2.385 82 I HA 0.346 4.516 4.170 0.001 0.000 0.294 82 I C -0.296 175.856 176.117 0.058 0.000 0.988 82 I CA -0.538 60.807 61.300 0.076 0.000 1.265 82 I CB 1.944 39.968 38.000 0.041 0.000 1.388 82 I HN 0.464 nan 8.210 nan 0.000 0.480 83 T N 4.494 119.108 114.554 0.100 0.000 2.881 83 T HA 0.257 4.608 4.350 0.001 0.000 0.291 83 T C -0.755 173.997 174.700 0.087 0.000 0.990 83 T CA -0.328 61.808 62.100 0.060 0.000 0.976 83 T CB 0.956 69.849 68.868 0.042 0.000 0.970 83 T HN 0.502 nan 8.240 nan 0.000 0.438 84 c N 4.387 123.001 118.600 0.023 0.000 2.256 84 c HA 0.313 4.884 4.570 0.001 0.000 0.333 84 c C 1.139 175.241 174.090 0.020 0.000 1.183 84 c CA -1.093 55.241 56.329 0.009 0.000 1.692 84 c CB -1.578 40.870 42.510 -0.104 0.000 2.274 84 c HN 0.848 nan 8.230 nan 0.000 0.509 85 N N 1.672 120.406 118.700 0.056 0.000 2.458 85 N HA 0.009 4.750 4.740 0.001 0.000 0.258 85 N C 1.350 176.877 175.510 0.027 0.000 1.219 85 N CA 0.109 53.183 53.050 0.039 0.000 0.902 85 N CB 0.737 39.253 38.487 0.048 0.000 1.076 85 N HN 0.823 nan 8.380 nan 0.000 0.455 86 S N 2.401 118.111 115.700 0.016 0.000 2.420 86 S HA -0.265 4.206 4.470 0.001 0.000 0.237 86 S C 1.463 176.075 174.600 0.019 0.000 1.023 86 S CA 1.102 59.309 58.200 0.012 0.000 0.991 86 S CB -0.303 62.902 63.200 0.007 0.000 0.792 86 S HN 0.726 nan 8.310 nan 0.000 0.488 87 K N 1.539 121.955 120.400 0.027 0.000 2.360 87 K HA -0.034 4.287 4.320 0.001 0.000 0.201 87 K C 0.247 176.871 176.600 0.041 0.000 1.046 87 K CA 0.750 57.057 56.287 0.032 0.000 0.945 87 K CB -0.806 31.715 32.500 0.036 0.000 0.750 87 K HN 0.451 nan 8.250 nan 0.000 0.464 88 N N 2.477 121.205 118.700 0.047 0.000 2.454 88 N HA -0.057 4.684 4.740 0.001 0.000 0.254 88 N C -0.326 175.207 175.510 0.039 0.000 1.228 88 N CA -0.343 52.741 53.050 0.056 0.000 0.900 88 N CB 0.361 38.880 38.487 0.052 0.000 1.089 88 N HN 0.358 nan 8.380 nan 0.000 0.449 89 N N 1.099 119.824 118.700 0.042 0.000 2.364 89 N HA 0.236 4.977 4.740 0.001 0.000 0.264 89 N C 0.779 176.307 175.510 0.030 0.000 1.263 89 N CA -0.399 52.669 53.050 0.031 0.000 0.959 89 N CB 0.235 38.739 38.487 0.028 0.000 1.204 89 N HN 0.456 nan 8.380 nan 0.000 0.550 90 A N -0.354 122.481 122.820 0.024 0.000 1.892 90 A HA -0.242 4.079 4.320 0.001 0.000 0.218 90 A C 2.432 180.040 177.584 0.040 0.000 1.188 90 A CA 2.043 54.098 52.037 0.031 0.000 0.631 90 A CB -1.486 17.523 19.000 0.014 0.000 0.822 90 A HN 0.846 nan 8.150 nan 0.000 0.447 91 c N -0.311 118.296 118.600 0.011 0.000 2.440 91 c HA -0.065 4.505 4.570 0.001 0.000 0.278 91 c C 2.564 176.670 174.090 0.026 0.000 1.295 91 c CA 1.467 57.790 56.329 -0.010 0.000 1.738 91 c CB -1.395 41.094 42.510 -0.035 0.000 1.987 91 c HN 0.699 nan 8.230 nan 0.000 0.492 92 E N 0.698 120.924 120.200 0.044 0.000 2.107 92 E HA -0.056 4.295 4.350 0.001 0.000 0.191 92 E C 2.425 179.041 176.600 0.026 0.000 0.982 92 E CA 1.203 57.650 56.400 0.077 0.000 0.809 92 E CB -0.257 29.509 29.700 0.110 0.000 0.756 92 E HN 0.737 nan 8.360 nan 0.000 0.459 93 A N 1.059 123.889 122.820 0.016 0.000 1.898 93 A HA -0.177 4.144 4.320 0.001 0.000 0.216 93 A C 1.969 179.512 177.584 -0.069 0.000 1.181 93 A CA 0.969 52.982 52.037 -0.039 0.000 0.620 93 A CB -0.718 18.277 19.000 -0.009 0.000 0.819 93 A HN 0.286 nan 8.150 nan 0.000 0.442 94 F N 0.706 120.575 119.950 -0.135 0.000 2.069 94 F HA -0.189 4.338 4.527 0.001 0.000 0.298 94 F C 2.053 177.733 175.800 -0.201 0.000 1.113 94 F CA 1.908 59.818 58.000 -0.149 0.000 1.214 94 F CB -0.216 38.706 39.000 -0.130 0.000 0.978 94 F HN 0.183 nan 8.300 nan 0.000 0.474 95 I N -0.986 119.615 120.570 0.052 0.000 2.179 95 I HA -0.372 3.799 4.170 0.001 0.000 0.242 95 I C 2.822 178.744 176.117 -0.325 0.000 1.088 95 I CA 1.331 62.576 61.300 -0.092 0.000 1.357 95 I CB -0.866 37.085 38.000 -0.081 0.000 1.051 95 I HN 0.372 nan 8.210 nan 0.000 0.409 96 c N 1.344 119.560 118.600 -0.639 0.000 2.398 96 c HA -0.228 4.342 4.570 0.001 0.000 0.276 96 c C 2.629 176.360 174.090 -0.597 0.000 1.222 96 c CA 1.930 57.551 56.329 -1.180 0.000 1.746 96 c CB -1.409 40.458 42.510 -1.072 0.000 2.039 96 c HN 0.513 nan 8.230 nan 0.000 0.470 97 N N -0.451 117.993 118.700 -0.427 0.000 2.120 97 N HA -0.119 4.622 4.740 0.001 0.000 0.188 97 N C 1.772 177.075 175.510 -0.345 0.000 1.024 97 N CA 1.997 54.833 53.050 -0.357 0.000 0.852 97 N CB -0.429 37.834 38.487 -0.374 0.000 1.003 97 N HN 0.627 nan 8.380 nan 0.000 0.424 98 c N 0.376 118.757 118.600 -0.364 0.000 2.413 98 c HA -0.109 4.462 4.570 0.001 0.000 0.276 98 c C 2.140 176.087 174.090 -0.238 0.000 1.236 98 c CA 0.678 56.823 56.329 -0.307 0.000 1.735 98 c CB -0.984 41.383 42.510 -0.238 0.000 2.031 98 c HN 0.513 nan 8.230 nan 0.000 0.474 99 D N -0.078 120.149 120.400 -0.287 0.000 2.097 99 D HA -0.118 4.523 4.640 0.001 0.000 0.195 99 D C 2.295 178.485 176.300 -0.182 0.000 0.989 99 D CA 0.966 54.728 54.000 -0.396 0.000 0.827 99 D CB -0.520 40.076 40.800 -0.340 0.000 0.966 99 D HN 0.475 nan 8.370 nan 0.000 0.456 100 R N 0.572 120.948 120.500 -0.207 0.000 2.083 100 R HA -0.122 4.219 4.340 0.001 0.000 0.237 100 R C 1.762 177.969 176.300 -0.155 0.000 1.137 100 R CA 1.324 57.329 56.100 -0.157 0.000 0.951 100 R CB -0.014 30.184 30.300 -0.169 0.000 0.851 100 R HN 0.098 nan 8.270 nan 0.000 0.434 101 N N 0.537 119.132 118.700 -0.175 0.000 2.120 101 N HA -0.152 4.588 4.740 0.001 0.000 0.188 101 N C 1.669 177.064 175.510 -0.192 0.000 1.024 101 N CA 1.490 54.443 53.050 -0.160 0.000 0.852 101 N CB -0.384 38.007 38.487 -0.161 0.000 1.003 101 N HN 0.340 nan 8.380 nan 0.000 0.424 102 A N 1.288 123.970 122.820 -0.230 0.000 1.883 102 A HA -0.053 4.268 4.320 0.001 0.000 0.217 102 A C 2.425 179.525 177.584 -0.807 0.000 1.186 102 A CA 2.174 53.938 52.037 -0.455 0.000 0.624 102 A CB -0.975 17.797 19.000 -0.378 0.000 0.822 102 A HN 0.326 nan 8.150 nan 0.000 0.444 103 A N -0.158 122.367 122.820 -0.492 0.000 1.908 103 A HA -0.139 4.182 4.320 0.001 0.000 0.218 103 A C 2.149 179.586 177.584 -0.245 0.000 1.181 103 A CA 1.702 53.489 52.037 -0.417 0.000 0.627 103 A CB -0.666 18.233 19.000 -0.167 0.000 0.818 103 A HN 0.526 nan 8.150 nan 0.000 0.445 104 I N -1.162 119.307 120.570 -0.168 0.000 2.179 104 I HA -0.298 3.873 4.170 0.001 0.000 0.242 104 I C 2.693 178.782 176.117 -0.048 0.000 1.088 104 I CA 1.258 62.508 61.300 -0.082 0.000 1.357 104 I CB -0.557 37.400 38.000 -0.071 0.000 1.051 104 I HN 0.537 nan 8.210 nan 0.000 0.409 105 c N 0.972 119.529 118.600 -0.073 0.000 2.398 105 c HA -0.247 4.323 4.570 0.001 0.000 0.276 105 c C 2.857 177.035 174.090 0.147 0.000 1.222 105 c CA 0.878 57.219 56.329 0.020 0.000 1.746 105 c CB -1.100 41.418 42.510 0.013 0.000 2.039 105 c HN 0.434 nan 8.230 nan 0.000 0.470 106 F N 2.186 122.047 119.950 -0.148 0.000 2.091 106 F HA -0.127 4.401 4.527 0.001 0.000 0.299 106 F C 2.915 178.659 175.800 -0.094 0.000 1.103 106 F CA 1.887 59.748 58.000 -0.231 0.000 1.228 106 F CB -1.633 37.011 39.000 -0.592 0.000 0.984 106 F HN 0.417 nan 8.300 nan 0.000 0.477 107 S N -0.611 115.166 115.700 0.128 0.000 2.442 107 S HA -0.132 4.339 4.470 0.001 0.000 0.236 107 S C 1.616 176.266 174.600 0.084 0.000 1.007 107 S CA 0.862 59.119 58.200 0.096 0.000 0.965 107 S CB -0.257 62.973 63.200 0.050 0.000 0.773 107 S HN 0.225 nan 8.310 nan 0.000 0.504 108 K N 1.258 121.704 120.400 0.077 0.000 2.353 108 K HA 0.476 4.797 4.320 0.001 0.000 0.195 108 K C 0.599 177.243 176.600 0.073 0.000 1.031 108 K CA 0.446 56.770 56.287 0.062 0.000 1.079 108 K CB 0.254 32.779 32.500 0.042 0.000 0.857 108 K HN 0.487 nan 8.250 nan 0.000 0.535 109 A N 2.713 125.590 122.820 0.095 0.000 2.293 109 A HA 0.555 4.876 4.320 0.001 0.000 0.302 109 A C -2.414 175.235 177.584 0.107 0.000 1.119 109 A CA -1.300 50.791 52.037 0.091 0.000 0.823 109 A CB 0.216 19.270 19.000 0.089 0.000 1.097 109 A HN -0.093 nan 8.150 nan 0.000 0.491 110 P HA 0.232 nan 4.420 nan 0.000 0.274 110 P C -1.307 176.080 177.300 0.144 0.000 1.231 110 P CA 0.231 63.398 63.100 0.112 0.000 0.790 110 P CB 0.240 31.988 31.700 0.081 0.000 0.951 111 Y N 2.272 122.598 120.300 0.045 0.000 2.369 111 Y HA 0.309 4.860 4.550 0.001 0.000 0.337 111 Y C -0.223 175.722 175.900 0.075 0.000 0.961 111 Y CA -0.485 57.644 58.100 0.047 0.000 1.186 111 Y CB 0.569 39.027 38.460 -0.004 0.000 1.139 111 Y HN 0.255 nan 8.280 nan 0.000 0.494 112 N N 7.053 125.654 118.700 -0.166 0.000 2.527 112 N HA 0.096 4.836 4.740 0.001 0.000 0.236 112 N C 0.782 176.137 175.510 -0.260 0.000 0.999 112 N CA -0.254 52.681 53.050 -0.192 0.000 0.935 112 N CB 1.592 39.873 38.487 -0.343 0.000 1.132 112 N HN 0.766 nan 8.380 nan 0.000 0.511 113 K N 1.713 122.065 120.400 -0.080 0.000 2.160 113 K HA -0.169 4.152 4.320 0.001 0.000 0.206 113 K C 1.273 177.801 176.600 -0.121 0.000 1.047 113 K CA 1.307 57.596 56.287 0.004 0.000 0.930 113 K CB 0.348 32.894 32.500 0.077 0.000 0.720 113 K HN 0.474 nan 8.250 nan 0.000 0.450 114 E N -0.748 119.313 120.200 -0.231 0.000 2.511 114 E HA -0.167 4.184 4.350 0.001 0.000 0.196 114 E C 0.469 176.931 176.600 -0.229 0.000 1.066 114 E CA 1.138 57.400 56.400 -0.231 0.000 0.871 114 E CB -0.322 29.227 29.700 -0.253 0.000 0.863 114 E HN 0.620 nan 8.360 nan 0.000 0.520 115 H N 0.140 118.978 119.070 -0.387 0.000 2.586 115 H HA 0.216 4.773 4.556 0.001 0.000 0.273 115 H C 0.393 175.226 175.328 -0.825 0.000 0.997 115 H CA -0.413 55.260 56.048 -0.625 0.000 1.177 115 H CB 0.735 30.027 29.762 -0.784 0.000 1.471 115 H HN -0.053 nan 8.280 nan 0.000 0.538 116 K N 1.644 121.795 120.400 -0.415 0.000 2.218 116 K HA 0.001 4.322 4.320 0.001 0.000 0.276 116 K C -0.070 176.461 176.600 -0.115 0.000 1.022 116 K CA -0.349 55.809 56.287 -0.214 0.000 0.946 116 K CB 0.428 32.933 32.500 0.009 0.000 1.000 116 K HN 0.243 nan 8.250 nan 0.000 0.468 117 N N 2.153 120.820 118.700 -0.056 0.000 2.688 117 N HA -0.244 4.496 4.740 0.001 0.000 0.258 117 N C -0.720 174.770 175.510 -0.034 0.000 1.016 117 N CA 0.626 53.661 53.050 -0.025 0.000 0.747 117 N CB -0.967 37.516 38.487 -0.007 0.000 0.895 117 N HN 0.574 nan 8.380 nan 0.000 0.543 118 L N 0.476 121.664 121.223 -0.057 0.000 2.417 118 L HA 0.105 4.445 4.340 0.001 0.000 0.268 118 L C 0.970 177.868 176.870 0.046 0.000 1.158 118 L CA -0.224 54.605 54.840 -0.019 0.000 0.819 118 L CB 0.592 42.608 42.059 -0.072 0.000 1.112 118 L HN 0.064 nan 8.230 nan 0.000 0.458 119 D N 1.271 121.755 120.400 0.139 0.000 2.470 119 D HA -0.018 4.622 4.640 0.001 0.000 0.226 119 D C 1.410 177.750 176.300 0.067 0.000 1.196 119 D CA -0.063 53.991 54.000 0.090 0.000 0.979 119 D CB 0.701 41.553 40.800 0.086 0.000 1.059 119 D HN 0.613 nan 8.370 nan 0.000 0.515 120 T N 0.636 115.203 114.554 0.021 0.000 2.849 120 T HA -0.191 4.159 4.350 0.001 0.000 0.270 120 T C 1.547 176.221 174.700 -0.043 0.000 1.066 120 T CA 0.937 63.032 62.100 -0.009 0.000 1.130 120 T CB -0.100 68.745 68.868 -0.040 0.000 0.864 120 T HN 0.288 nan 8.240 nan 0.000 0.481 121 K N 0.555 120.919 120.400 -0.061 0.000 2.366 121 K HA 0.100 4.420 4.320 0.001 0.000 0.198 121 K C 2.327 178.846 176.600 -0.135 0.000 1.044 121 K CA 0.770 57.008 56.287 -0.080 0.000 0.973 121 K CB 0.010 32.470 32.500 -0.067 0.000 0.767 121 K HN 0.428 nan 8.250 nan 0.000 0.475 122 K N -0.427 119.838 120.400 -0.225 0.000 2.287 122 K HA 0.022 4.343 4.320 0.001 0.000 0.199 122 K C 0.621 176.907 176.600 -0.524 0.000 1.061 122 K CA 0.431 56.453 56.287 -0.441 0.000 0.976 122 K CB 0.428 32.513 32.500 -0.691 0.000 0.898 122 K HN 0.001 nan 8.250 nan 0.000 0.492 123 Y N -0.870 119.406 120.300 -0.040 0.000 2.531 123 Y HA 0.223 4.773 4.550 0.001 0.000 0.249 123 Y C 0.310 176.179 175.900 -0.050 0.000 1.168 123 Y CA -0.559 57.514 58.100 -0.045 0.000 1.226 123 Y CB 0.651 39.076 38.460 -0.057 0.000 1.177 123 Y HN 0.029 nan 8.280 nan 0.000 0.527 124 c N 0.800 119.425 118.600 0.041 0.000 2.913 124 c HA 0.289 4.860 4.570 0.001 0.000 0.246 124 c C 0.500 174.581 174.090 -0.016 0.000 1.857 124 c CA -1.234 55.097 56.329 0.003 0.000 1.690 124 c CB -1.347 41.131 42.510 -0.054 0.000 3.235 124 c HN 0.200 nan 8.230 nan 0.000 0.475 125 K N 1.331 121.727 120.400 -0.007 0.000 2.168 125 K HA 0.570 4.891 4.320 0.001 0.000 0.258 125 K C 0.881 177.488 176.600 0.012 0.000 1.010 125 K CA 0.864 57.145 56.287 -0.010 0.000 0.929 125 K CB 0.536 33.025 32.500 -0.018 0.000 0.998 125 K HN 0.543 nan 8.250 nan 0.000 0.479 126 G N 1.000 109.808 108.800 0.013 0.000 2.725 126 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 126 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 126 G C -1.346 173.582 174.900 0.047 0.000 1.357 126 G CA -0.414 44.703 45.100 0.028 0.000 0.866 126 G HN 0.742 nan 8.290 nan 0.000 0.548 127 E N -1.538 118.699 120.200 0.062 0.000 2.278 127 E HA 0.571 4.922 4.350 0.001 0.000 0.272 127 E C -0.533 176.124 176.600 0.096 0.000 0.890 127 E CA -0.426 56.030 56.400 0.093 0.000 0.770 127 E CB 1.808 31.552 29.700 0.074 0.000 1.212 127 E HN 0.781 nan 8.360 nan 0.000 0.415 128 S N 2.013 117.797 115.700 0.139 0.000 2.488 128 S HA 0.006 4.477 4.470 0.001 0.000 0.278 128 S C -0.189 174.438 174.600 0.045 0.000 1.259 128 S CA -0.424 57.824 58.200 0.080 0.000 1.061 128 S CB 0.416 63.649 63.200 0.056 0.000 0.910 128 S HN 0.565 nan 8.310 nan 0.000 0.491 129 D N 4.087 124.502 120.400 0.025 0.000 2.741 129 D HA 0.327 4.968 4.640 0.001 0.000 0.233 129 D C -0.528 175.770 176.300 -0.002 0.000 1.160 129 D CA -0.241 53.768 54.000 0.015 0.000 1.003 129 D CB -0.224 40.585 40.800 0.015 0.000 1.064 129 D HN 0.233 nan 8.370 nan 0.000 0.503 130 K N 0.575 120.965 120.400 -0.018 0.000 2.375 130 K HA 0.512 4.833 4.320 0.001 0.000 0.249 130 K C -0.256 176.322 176.600 -0.038 0.000 0.942 130 K CA -0.454 55.811 56.287 -0.036 0.000 0.806 130 K CB 1.328 33.788 32.500 -0.066 0.000 1.227 130 K HN 0.507 nan 8.250 nan 0.000 0.430 131 c N 0.000 118.581 118.600 -0.031 0.000 2.653 131 c HA 0.000 4.571 4.570 0.001 0.000 0.325 131 c CA 0.000 56.315 56.329 -0.024 0.000 1.963 131 c CB 0.000 42.488 42.510 -0.036 0.000 2.134 131 c HN 0.000 nan 8.230 nan 0.000 0.568