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 1ymb_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 FQG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.842 174.900 -0.097 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 2 L N 3.016 124.135 121.223 -0.173 0.000 2.375 2 L HA 0.634 4.979 4.340 0.007 0.000 0.271 2 L C 1.000 177.756 176.870 -0.190 0.000 1.107 2 L CA -0.272 54.342 54.840 -0.376 0.000 0.806 2 L CB 1.667 43.099 42.059 -1.046 0.000 1.146 2 L HN 0.318 nan 8.230 nan 0.000 0.447 3 S N -0.160 115.443 115.700 -0.161 0.000 2.693 3 S HA 0.210 4.684 4.470 0.007 0.000 0.276 3 S C 0.645 175.292 174.600 0.077 0.000 1.192 3 S CA -0.545 57.651 58.200 -0.007 0.000 0.994 3 S CB 1.160 64.350 63.200 -0.016 0.000 1.012 3 S HN 0.680 nan 8.310 nan 0.000 0.550 4 D N 1.483 121.976 120.400 0.155 0.000 2.092 4 D HA -0.069 4.576 4.640 0.007 0.000 0.193 4 D C 2.136 178.518 176.300 0.138 0.000 0.994 4 D CA 2.121 56.244 54.000 0.206 0.000 0.828 4 D CB -1.100 39.782 40.800 0.137 0.000 0.963 4 D HN 0.677 nan 8.370 nan 0.000 0.450 5 G N 0.318 109.160 108.800 0.069 0.000 2.703 5 G HA2 -0.410 3.554 3.960 0.007 0.000 0.222 5 G HA3 -0.410 3.554 3.960 0.007 0.000 0.222 5 G C 1.570 176.487 174.900 0.028 0.000 1.183 5 G CA 1.444 46.566 45.100 0.038 0.000 0.775 5 G HN 0.491 nan 8.290 nan 0.000 0.615 6 E N -0.392 119.789 120.200 -0.032 0.000 2.038 6 E HA -0.178 4.176 4.350 0.007 0.000 0.195 6 E C 2.303 178.870 176.600 -0.056 0.000 1.000 6 E CA 1.143 57.477 56.400 -0.109 0.000 0.803 6 E CB -0.312 29.222 29.700 -0.277 0.000 0.750 6 E HN 0.747 nan 8.360 nan 0.000 0.448 7 W N 1.695 122.998 121.300 0.005 0.000 2.342 7 W HA -0.205 4.463 4.660 0.012 0.000 0.297 7 W C 2.555 179.081 176.519 0.012 0.000 1.213 7 W CA 0.767 58.112 57.345 0.001 0.000 1.251 7 W CB -0.051 29.402 29.460 -0.011 0.000 1.136 7 W HN 0.165 nan 8.180 nan 0.000 0.526 8 Q N -0.048 119.894 119.800 0.236 0.000 2.061 8 Q HA -0.306 4.038 4.340 0.007 0.000 0.204 8 Q C 2.130 178.208 176.000 0.130 0.000 0.984 8 Q CA 1.809 57.701 55.803 0.148 0.000 0.846 8 Q CB -0.476 28.321 28.738 0.099 0.000 0.902 8 Q HN 0.301 nan 8.270 nan 0.000 0.421 9 Q N -0.109 119.754 119.800 0.105 0.000 2.077 9 Q HA -0.180 4.164 4.340 0.007 0.000 0.206 9 Q C 2.034 178.114 176.000 0.133 0.000 0.989 9 Q CA 1.798 57.654 55.803 0.089 0.000 0.853 9 Q CB -0.068 28.696 28.738 0.044 0.000 0.907 9 Q HN 0.208 nan 8.270 nan 0.000 0.418 10 V N 0.078 120.089 119.914 0.162 0.000 2.343 10 V HA -0.242 3.882 4.120 0.007 0.000 0.247 10 V C 2.030 178.269 176.094 0.242 0.000 1.051 10 V CA 1.663 64.093 62.300 0.218 0.000 1.036 10 V CB -0.454 31.541 31.823 0.288 0.000 0.654 10 V HN 0.367 nan 8.190 nan 0.000 0.451 11 L N 0.148 121.505 121.223 0.223 0.000 2.341 11 L HA -0.022 4.322 4.340 0.007 0.000 0.214 11 L C 2.265 179.237 176.870 0.170 0.000 1.115 11 L CA 1.120 56.077 54.840 0.195 0.000 0.820 11 L CB -0.620 41.518 42.059 0.132 0.000 0.944 11 L HN 0.409 nan 8.230 nan 0.000 0.452 12 N N 0.318 119.096 118.700 0.129 0.000 2.109 12 N HA -0.150 4.594 4.740 0.007 0.000 0.188 12 N C 1.723 177.263 175.510 0.050 0.000 1.034 12 N CA 1.334 54.429 53.050 0.075 0.000 0.846 12 N CB -0.073 38.450 38.487 0.060 0.000 1.010 12 N HN -0.001 nan 8.380 nan 0.000 0.425 13 V N -0.042 119.921 119.914 0.082 0.000 2.568 13 V HA -0.196 3.928 4.120 0.007 0.000 0.253 13 V C 1.968 178.048 176.094 -0.025 0.000 1.072 13 V CA 1.404 63.709 62.300 0.009 0.000 1.084 13 V CB -0.868 31.001 31.823 0.076 0.000 0.676 13 V HN 0.522 nan 8.190 nan 0.000 0.469 14 W N 1.326 122.575 121.300 -0.084 0.000 2.465 14 W HA -0.050 4.613 4.660 0.005 0.000 0.268 14 W C 2.058 178.497 176.519 -0.134 0.000 1.242 14 W CA 1.105 58.384 57.345 -0.111 0.000 1.248 14 W CB -0.146 29.279 29.460 -0.059 0.000 1.118 14 W HN 0.395 nan 8.180 nan 0.000 0.587 15 G N 0.915 109.668 108.800 -0.078 0.000 2.443 15 G HA2 -0.261 3.703 3.960 0.007 0.000 0.219 15 G HA3 -0.261 3.703 3.960 0.007 0.000 0.219 15 G C 1.603 176.349 174.900 -0.258 0.000 1.131 15 G CA 0.613 45.632 45.100 -0.135 0.000 0.775 15 G HN 0.199 nan 8.290 nan 0.000 0.547 16 K N 0.162 120.355 120.400 -0.345 0.000 2.031 16 K HA 0.022 4.346 4.320 0.007 0.000 0.205 16 K C 2.534 178.835 176.600 -0.498 0.000 1.049 16 K CA 0.919 56.956 56.287 -0.416 0.000 0.939 16 K CB -0.507 31.577 32.500 -0.693 0.000 0.717 16 K HN 0.204 nan 8.250 nan 0.000 0.438 17 V N 2.601 122.009 119.914 -0.843 0.000 2.392 17 V HA -0.230 3.895 4.120 0.007 0.000 0.249 17 V C 2.119 177.689 176.094 -0.874 0.000 1.059 17 V CA 1.797 63.309 62.300 -1.312 0.000 1.051 17 V CB -0.511 30.303 31.823 -1.681 0.000 0.658 17 V HN 0.351 nan 8.190 nan 0.000 0.455 18 E N 0.425 120.213 120.200 -0.686 0.000 2.107 18 E HA -0.130 4.225 4.350 0.007 0.000 0.191 18 E C 2.341 178.818 176.600 -0.204 0.000 0.982 18 E CA 1.124 57.306 56.400 -0.363 0.000 0.809 18 E CB -0.321 29.248 29.700 -0.219 0.000 0.756 18 E HN 0.597 nan 8.360 nan 0.000 0.459 19 A N 1.551 124.257 122.820 -0.190 0.000 2.024 19 A HA -0.182 4.143 4.320 0.007 0.000 0.220 19 A C 1.105 178.662 177.584 -0.045 0.000 1.164 19 A CA 1.610 53.593 52.037 -0.089 0.000 0.643 19 A CB 0.040 19.002 19.000 -0.063 0.000 0.806 19 A HN 0.151 nan 8.150 nan 0.000 0.451 20 D N -1.663 118.715 120.400 -0.038 0.000 2.978 20 D HA 0.206 4.850 4.640 0.007 0.000 0.268 20 D C 0.796 177.133 176.300 0.062 0.000 1.252 20 D CA -0.151 53.868 54.000 0.032 0.000 0.771 20 D CB -0.429 40.416 40.800 0.076 0.000 1.361 20 D HN 0.304 nan 8.370 nan 0.000 0.558 21 I N -0.849 119.698 120.570 -0.037 0.000 2.226 21 I HA -0.011 4.163 4.170 0.007 0.000 0.245 21 I C 1.949 178.065 176.117 -0.003 0.000 1.100 21 I CA 1.223 62.489 61.300 -0.056 0.000 1.374 21 I CB -0.192 37.768 38.000 -0.067 0.000 1.057 21 I HN 0.162 nan 8.210 nan 0.000 0.413 22 A N 1.561 124.381 122.820 -0.001 0.000 2.014 22 A HA 0.111 4.435 4.320 0.007 0.000 0.218 22 A C 2.355 179.929 177.584 -0.018 0.000 1.163 22 A CA 1.335 53.368 52.037 -0.006 0.000 0.652 22 A CB -1.367 17.632 19.000 -0.003 0.000 0.808 22 A HN 0.564 nan 8.150 nan 0.000 0.449 23 G N -1.173 107.621 108.800 -0.011 0.000 2.394 23 G HA2 -0.149 3.815 3.960 0.007 0.000 0.215 23 G HA3 -0.149 3.815 3.960 0.007 0.000 0.215 23 G C 1.387 176.206 174.900 -0.134 0.000 1.165 23 G CA 1.154 46.212 45.100 -0.071 0.000 0.784 23 G HN 0.653 nan 8.290 nan 0.000 0.535 24 H N 0.106 119.096 119.070 -0.133 0.000 2.403 24 H HA 0.115 4.675 4.556 0.006 0.000 0.298 24 H C 2.779 178.032 175.328 -0.125 0.000 1.059 24 H CA 0.984 56.941 56.048 -0.153 0.000 1.363 24 H CB -0.325 29.315 29.762 -0.204 0.000 1.410 24 H HN 0.332 nan 8.280 nan 0.000 0.528 25 G N 0.231 109.041 108.800 0.016 0.000 2.459 25 G HA2 -0.333 3.631 3.960 0.007 0.000 0.217 25 G HA3 -0.333 3.631 3.960 0.007 0.000 0.217 25 G C 1.588 176.443 174.900 -0.075 0.000 1.183 25 G CA 0.866 45.951 45.100 -0.024 0.000 0.776 25 G HN 0.413 nan 8.290 nan 0.000 0.552 26 Q N 0.063 119.812 119.800 -0.085 0.000 2.045 26 Q HA -0.191 4.153 4.340 0.007 0.000 0.206 26 Q C 2.455 178.367 176.000 -0.146 0.000 0.991 26 Q CA 2.020 57.751 55.803 -0.120 0.000 0.851 26 Q CB -0.240 28.437 28.738 -0.101 0.000 0.911 26 Q HN 0.634 nan 8.270 nan 0.000 0.418 27 E N -0.718 119.401 120.200 -0.136 0.000 2.077 27 E HA -0.169 4.185 4.350 0.007 0.000 0.193 27 E C 2.090 178.616 176.600 -0.123 0.000 0.989 27 E CA 1.338 57.659 56.400 -0.131 0.000 0.800 27 E CB 0.082 29.694 29.700 -0.146 0.000 0.746 27 E HN 0.203 nan 8.360 nan 0.000 0.452 28 V N 0.900 120.750 119.914 -0.107 0.000 2.231 28 V HA -0.321 3.804 4.120 0.007 0.000 0.250 28 V C 2.288 178.265 176.094 -0.195 0.000 1.058 28 V CA 1.757 64.003 62.300 -0.091 0.000 1.022 28 V CB -0.500 31.296 31.823 -0.045 0.000 0.640 28 V HN 0.252 nan 8.190 nan 0.000 0.445 29 L N -0.803 120.232 121.223 -0.313 0.000 1.989 29 L HA -0.188 4.156 4.340 0.007 0.000 0.211 29 L C 2.205 178.613 176.870 -0.770 0.000 1.071 29 L CA 2.001 56.420 54.840 -0.701 0.000 0.749 29 L CB -0.619 41.078 42.059 -0.605 0.000 0.890 29 L HN 0.224 nan 8.230 nan 0.000 0.431 30 I N -1.117 119.221 120.570 -0.388 0.000 2.185 30 I HA -0.383 3.791 4.170 0.007 0.000 0.246 30 I C 2.706 178.749 176.117 -0.123 0.000 1.088 30 I CA 1.424 62.624 61.300 -0.166 0.000 1.347 30 I CB -0.260 37.674 38.000 -0.110 0.000 1.041 30 I HN 0.265 nan 8.210 nan 0.000 0.415 31 R N 1.167 121.586 120.500 -0.135 0.000 2.075 31 R HA -0.161 4.183 4.340 0.007 0.000 0.232 31 R C 2.108 178.365 176.300 -0.071 0.000 1.126 31 R CA 1.449 57.492 56.100 -0.096 0.000 0.963 31 R CB -0.795 29.469 30.300 -0.061 0.000 0.858 31 R HN 0.273 nan 8.270 nan 0.000 0.435 32 L N -0.188 120.972 121.223 -0.105 0.000 1.989 32 L HA -0.074 4.270 4.340 0.007 0.000 0.211 32 L C 1.770 178.703 176.870 0.106 0.000 1.071 32 L CA 1.856 56.695 54.840 -0.002 0.000 0.749 32 L CB -0.703 41.281 42.059 -0.124 0.000 0.890 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N -0.147 119.803 119.950 -0.000 0.000 2.234 33 F HA -0.112 4.419 4.527 0.007 0.000 0.299 33 F C 2.660 178.425 175.800 -0.058 0.000 1.087 33 F CA 1.382 59.367 58.000 -0.026 0.000 1.340 33 F CB -1.906 37.052 39.000 -0.071 0.000 1.031 33 F HN 0.358 nan 8.300 nan 0.000 0.500 34 T N -3.043 111.565 114.554 0.091 0.000 2.901 34 T HA 0.106 4.460 4.350 0.007 0.000 0.252 34 T C 2.387 177.022 174.700 -0.108 0.000 1.035 34 T CA 0.950 63.042 62.100 -0.013 0.000 1.142 34 T CB -1.052 67.793 68.868 -0.038 0.000 0.869 34 T HN 0.211 nan 8.240 nan 0.000 0.442 35 G N 0.819 109.504 108.800 -0.190 0.000 2.422 35 G HA2 -0.054 3.910 3.960 0.007 0.000 0.218 35 G HA3 -0.054 3.910 3.960 0.007 0.000 0.218 35 G C 0.745 175.247 174.900 -0.662 0.000 1.140 35 G CA 0.278 45.116 45.100 -0.436 0.000 0.775 35 G HN 0.696 nan 8.290 nan 0.000 0.545 36 H N 0.303 119.268 119.070 -0.175 0.000 2.423 36 H HA 0.190 4.750 4.556 0.005 0.000 0.237 36 H C -1.723 173.575 175.328 -0.049 0.000 1.391 36 H CA -1.425 54.505 56.048 -0.197 0.000 1.453 36 H CB 1.709 31.230 29.762 -0.402 0.000 1.484 36 H HN 0.224 nan 8.280 nan 0.000 0.505 37 P HA -0.224 nan 4.420 nan 0.000 0.218 37 P C 1.397 178.733 177.300 0.060 0.000 1.146 37 P CA 1.226 64.352 63.100 0.044 0.000 0.813 37 P CB 0.479 32.184 31.700 0.009 0.000 0.778 38 E N 0.701 120.953 120.200 0.086 0.000 2.208 38 E HA -0.135 4.219 4.350 0.007 0.000 0.193 38 E C 1.745 178.406 176.600 0.100 0.000 0.988 38 E CA 1.902 58.373 56.400 0.118 0.000 0.828 38 E CB -1.830 27.991 29.700 0.201 0.000 0.763 38 E HN 0.328 nan 8.360 nan 0.000 0.478 39 T N -0.159 114.402 114.554 0.011 0.000 2.833 39 T HA -0.129 4.225 4.350 0.007 0.000 0.269 39 T C 2.024 176.871 174.700 0.245 0.000 1.054 39 T CA 1.093 63.192 62.100 -0.001 0.000 1.135 39 T CB -0.473 68.389 68.868 -0.010 0.000 0.869 39 T HN 0.127 nan 8.240 nan 0.000 0.466 40 L N 1.118 122.413 121.223 0.119 0.000 2.131 40 L HA 0.047 4.392 4.340 0.007 0.000 0.210 40 L C 2.310 179.200 176.870 0.034 0.000 1.092 40 L CA 1.703 56.450 54.840 -0.156 0.000 0.759 40 L CB -0.641 41.192 42.059 -0.377 0.000 0.903 40 L HN 0.112 nan 8.230 nan 0.000 0.435 41 E N -0.163 120.082 120.200 0.075 0.000 2.472 41 E HA -0.114 4.241 4.350 0.007 0.000 0.200 41 E C 1.704 178.366 176.600 0.103 0.000 1.046 41 E CA 0.579 57.028 56.400 0.080 0.000 0.871 41 E CB -0.132 29.616 29.700 0.080 0.000 0.806 41 E HN 0.441 nan 8.360 nan 0.000 0.533 42 K N -0.405 120.082 120.400 0.145 0.000 2.487 42 K HA 0.066 4.390 4.320 0.007 0.000 0.192 42 K C -0.387 176.111 176.600 -0.170 0.000 1.027 42 K CA 0.121 56.425 56.287 0.029 0.000 1.054 42 K CB 0.253 32.801 32.500 0.081 0.000 0.824 42 K HN 0.062 nan 8.250 nan 0.000 0.510 43 F N 0.935 120.876 119.950 -0.016 0.000 2.403 43 F HA 0.175 4.705 4.527 0.006 0.000 0.355 43 F C 0.716 176.432 175.800 -0.140 0.000 1.119 43 F CA -0.990 56.936 58.000 -0.124 0.000 1.007 43 F CB 1.401 40.297 39.000 -0.173 0.000 1.194 43 F HN -0.150 nan 8.300 nan 0.000 0.443 44 D N 1.411 121.811 120.400 -0.000 0.000 2.363 44 D HA -0.082 4.563 4.640 0.007 0.000 0.220 44 D C 1.862 178.150 176.300 -0.020 0.000 0.994 44 D CA 0.844 54.841 54.000 -0.005 0.000 0.890 44 D CB 0.213 41.003 40.800 -0.018 0.000 0.906 44 D HN 0.500 nan 8.370 nan 0.000 0.530 45 K N -0.686 119.641 120.400 -0.121 0.000 2.323 45 K HA 0.027 4.351 4.320 0.007 0.000 0.197 45 K C 0.401 176.907 176.600 -0.157 0.000 1.043 45 K CA 0.518 56.632 56.287 -0.287 0.000 0.997 45 K CB 0.324 32.369 32.500 -0.758 0.000 0.807 45 K HN -0.031 nan 8.250 nan 0.000 0.497 46 F N 0.201 120.196 119.950 0.075 0.000 2.871 46 F HA 0.157 4.688 4.527 0.007 0.000 0.344 46 F C 1.295 176.909 175.800 -0.311 0.000 1.078 46 F CA -0.531 57.371 58.000 -0.162 0.000 1.149 46 F CB 0.167 38.946 39.000 -0.368 0.000 1.087 46 F HN -0.121 nan 8.300 nan 0.000 0.557 47 K N 1.460 121.878 120.400 0.030 0.000 2.160 47 K HA -0.254 4.071 4.320 0.007 0.000 0.206 47 K C 1.772 178.351 176.600 -0.035 0.000 1.047 47 K CA 2.242 58.517 56.287 -0.020 0.000 0.930 47 K CB -1.072 31.453 32.500 0.041 0.000 0.720 47 K HN 0.465 nan 8.250 nan 0.000 0.450 48 H N 1.647 120.724 119.070 0.011 0.000 2.387 48 H HA -0.037 4.524 4.556 0.007 0.000 0.299 48 H C 0.793 176.120 175.328 -0.001 0.000 1.090 48 H CA 0.455 56.508 56.048 0.009 0.000 1.332 48 H CB -0.876 28.899 29.762 0.021 0.000 1.386 48 H HN 0.143 nan 8.280 nan 0.000 0.516 49 L N 3.343 124.207 121.223 -0.597 0.000 2.617 49 L HA -0.011 4.334 4.340 0.007 0.000 0.282 49 L C 1.285 178.039 176.870 -0.193 0.000 1.174 49 L CA -0.311 54.298 54.840 -0.384 0.000 1.016 49 L CB 0.413 42.194 42.059 -0.464 0.000 1.337 49 L HN 0.212 nan 8.230 nan 0.000 0.460 50 K N 1.194 121.532 120.400 -0.104 0.000 1.968 50 K HA -0.024 4.300 4.320 0.007 0.000 0.215 50 K C 1.101 177.666 176.600 -0.059 0.000 1.040 50 K CA 1.033 57.282 56.287 -0.064 0.000 0.959 50 K CB -0.698 31.783 32.500 -0.031 0.000 0.740 50 K HN 0.619 nan 8.250 nan 0.000 0.443 51 T N -0.113 114.414 114.554 -0.045 0.000 2.855 51 T HA -0.027 4.327 4.350 0.007 0.000 0.314 51 T C 1.276 175.950 174.700 -0.044 0.000 1.077 51 T CA -0.020 62.057 62.100 -0.037 0.000 1.095 51 T CB 1.430 70.283 68.868 -0.025 0.000 0.987 51 T HN 0.413 nan 8.240 nan 0.000 0.546 52 E N 1.472 121.651 120.200 -0.035 0.000 2.047 52 E HA -0.068 4.286 4.350 0.007 0.000 0.191 52 E C 2.361 178.939 176.600 -0.036 0.000 0.987 52 E CA 1.135 57.515 56.400 -0.034 0.000 0.799 52 E CB -0.751 28.929 29.700 -0.033 0.000 0.752 52 E HN 0.827 nan 8.360 nan 0.000 0.449 53 A N 1.110 123.911 122.820 -0.031 0.000 1.859 53 A HA -0.321 4.003 4.320 0.007 0.000 0.217 53 A C 2.135 179.704 177.584 -0.025 0.000 1.198 53 A CA 2.080 54.101 52.037 -0.026 0.000 0.629 53 A CB -0.991 17.998 19.000 -0.019 0.000 0.830 53 A HN 0.465 nan 8.150 nan 0.000 0.446 54 E N -1.111 119.074 120.200 -0.024 0.000 2.171 54 E HA -0.218 4.136 4.350 0.007 0.000 0.197 54 E C 2.051 178.630 176.600 -0.035 0.000 0.997 54 E CA 1.593 57.983 56.400 -0.018 0.000 0.810 54 E CB -0.187 29.502 29.700 -0.019 0.000 0.738 54 E HN 0.687 nan 8.360 nan 0.000 0.467 55 M N -0.369 119.198 119.600 -0.056 0.000 2.123 55 M HA -0.134 4.350 4.480 0.007 0.000 0.263 55 M C 2.122 178.380 176.300 -0.070 0.000 1.069 55 M CA 1.328 56.582 55.300 -0.077 0.000 1.133 55 M CB 0.046 32.612 32.600 -0.056 0.000 1.356 55 M HN -0.108 nan 8.290 nan 0.000 0.415 56 K N -0.041 120.326 120.400 -0.055 0.000 2.283 56 K HA -0.035 4.289 4.320 0.007 0.000 0.202 56 K C 1.668 178.245 176.600 -0.038 0.000 1.048 56 K CA 1.035 57.291 56.287 -0.053 0.000 0.948 56 K CB -0.028 32.444 32.500 -0.048 0.000 0.742 56 K HN 0.281 nan 8.250 nan 0.000 0.458 57 A N 0.239 123.045 122.820 -0.025 0.000 2.169 57 A HA 0.029 4.353 4.320 0.007 0.000 0.212 57 A C 0.994 178.581 177.584 0.006 0.000 1.153 57 A CA 0.240 52.273 52.037 -0.006 0.000 0.756 57 A CB 0.201 19.204 19.000 0.005 0.000 0.813 57 A HN 0.091 nan 8.150 nan 0.000 0.471 58 S N 0.846 116.545 115.700 -0.002 0.000 2.405 58 S HA 0.194 4.668 4.470 0.007 0.000 0.291 58 S C 0.848 175.459 174.600 0.018 0.000 1.137 58 S CA -0.481 57.731 58.200 0.021 0.000 1.061 58 S CB 0.096 63.289 63.200 -0.011 0.000 1.001 58 S HN 0.400 nan 8.310 nan 0.000 0.507 59 E N 3.194 123.423 120.200 0.048 0.000 2.204 59 E HA -0.102 4.252 4.350 0.007 0.000 0.194 59 E C 1.188 177.841 176.600 0.088 0.000 0.989 59 E CA 0.690 57.120 56.400 0.051 0.000 0.824 59 E CB -0.058 29.672 29.700 0.050 0.000 0.756 59 E HN 0.665 nan 8.360 nan 0.000 0.477 60 D N 0.234 120.718 120.400 0.140 0.000 2.178 60 D HA -0.108 4.537 4.640 0.007 0.000 0.202 60 D C 1.852 178.327 176.300 0.292 0.000 0.974 60 D CA 0.226 54.381 54.000 0.258 0.000 0.841 60 D CB 0.043 41.036 40.800 0.323 0.000 0.953 60 D HN 0.074 nan 8.370 nan 0.000 0.478 61 L N 0.847 122.087 121.223 0.027 0.000 2.056 61 L HA -0.057 4.287 4.340 0.007 0.000 0.207 61 L C 2.083 178.897 176.870 -0.093 0.000 1.078 61 L CA 1.696 56.339 54.840 -0.329 0.000 0.749 61 L CB -0.409 41.371 42.059 -0.465 0.000 0.901 61 L HN -0.140 nan 8.230 nan 0.000 0.433 62 K N -0.421 119.960 120.400 -0.031 0.000 2.002 62 K HA -0.261 4.063 4.320 0.007 0.000 0.209 62 K C 2.269 178.894 176.600 0.041 0.000 1.048 62 K CA 1.873 58.156 56.287 -0.007 0.000 0.930 62 K CB -0.134 32.365 32.500 -0.003 0.000 0.714 62 K HN 0.283 nan 8.250 nan 0.000 0.438 63 K N -0.156 120.298 120.400 0.090 0.000 2.063 63 K HA -0.252 4.072 4.320 0.007 0.000 0.208 63 K C 2.096 178.790 176.600 0.156 0.000 1.048 63 K CA 1.892 58.249 56.287 0.116 0.000 0.928 63 K CB -0.238 32.345 32.500 0.138 0.000 0.713 63 K HN 0.196 nan 8.250 nan 0.000 0.442 64 H N -0.275 118.894 119.070 0.165 0.000 2.353 64 H HA -0.013 4.546 4.556 0.007 0.000 0.300 64 H C 1.868 177.270 175.328 0.122 0.000 1.090 64 H CA 2.086 58.259 56.048 0.210 0.000 1.327 64 H CB -0.583 29.426 29.762 0.412 0.000 1.383 64 H HN 0.406 nan 8.280 nan 0.000 0.508 65 G N -0.879 107.952 108.800 0.050 0.000 2.553 65 G HA2 -0.361 3.603 3.960 0.007 0.000 0.218 65 G HA3 -0.361 3.603 3.960 0.007 0.000 0.218 65 G C 1.786 176.672 174.900 -0.022 0.000 1.195 65 G CA 1.720 46.810 45.100 -0.017 0.000 0.779 65 G HN 0.482 nan 8.290 nan 0.000 0.577 66 T N 0.803 115.356 114.554 -0.003 0.000 2.684 66 T HA -0.129 4.225 4.350 0.007 0.000 0.267 66 T C 2.551 177.247 174.700 -0.007 0.000 1.036 66 T CA 1.398 63.501 62.100 0.005 0.000 1.148 66 T CB -0.424 68.455 68.868 0.019 0.000 0.863 66 T HN 0.077 nan 8.240 nan 0.000 0.436 67 V N 1.462 121.352 119.914 -0.041 0.000 2.252 67 V HA -0.194 3.930 4.120 0.007 0.000 0.249 67 V C 2.713 178.768 176.094 -0.066 0.000 1.056 67 V CA 1.569 63.835 62.300 -0.057 0.000 1.022 67 V CB -1.000 30.765 31.823 -0.097 0.000 0.641 67 V HN 0.322 nan 8.190 nan 0.000 0.445 68 V N -0.121 119.709 119.914 -0.140 0.000 2.282 68 V HA -0.280 3.845 4.120 0.007 0.000 0.249 68 V C 2.230 178.331 176.094 0.012 0.000 1.057 68 V CA 2.190 64.455 62.300 -0.059 0.000 1.032 68 V CB -0.619 31.180 31.823 -0.039 0.000 0.645 68 V HN 0.467 nan 8.190 nan 0.000 0.447 69 L N -0.678 120.573 121.223 0.047 0.000 2.418 69 L HA -0.054 4.290 4.340 0.007 0.000 0.218 69 L C 2.450 179.443 176.870 0.206 0.000 1.125 69 L CA 1.050 55.988 54.840 0.163 0.000 0.835 69 L CB -0.804 41.348 42.059 0.156 0.000 0.953 69 L HN 0.367 nan 8.230 nan 0.000 0.454 70 T N 0.210 114.825 114.554 0.102 0.000 2.812 70 T HA -0.063 4.291 4.350 0.007 0.000 0.264 70 T C 2.095 176.828 174.700 0.055 0.000 1.042 70 T CA 1.234 63.393 62.100 0.098 0.000 1.140 70 T CB 0.013 68.918 68.868 0.062 0.000 0.870 70 T HN 0.417 nan 8.240 nan 0.000 0.445 71 A N 1.101 123.935 122.820 0.023 0.000 1.933 71 A HA 0.018 4.342 4.320 0.007 0.000 0.218 71 A C 2.206 179.740 177.584 -0.083 0.000 1.175 71 A CA 1.129 53.161 52.037 -0.008 0.000 0.628 71 A CB -0.722 18.288 19.000 0.017 0.000 0.814 71 A HN 0.392 nan 8.150 nan 0.000 0.444 72 L N -0.050 121.085 121.223 -0.146 0.000 2.027 72 L HA 0.040 4.384 4.340 0.007 0.000 0.206 72 L C 2.498 179.075 176.870 -0.488 0.000 1.074 72 L CA 2.108 56.732 54.840 -0.361 0.000 0.745 72 L CB -1.067 40.774 42.059 -0.363 0.000 0.898 72 L HN 0.323 nan 8.230 nan 0.000 0.433 73 G N -0.913 107.631 108.800 -0.427 0.000 2.513 73 G HA2 -0.312 3.652 3.960 0.007 0.000 0.219 73 G HA3 -0.312 3.652 3.960 0.007 0.000 0.219 73 G C 1.544 176.209 174.900 -0.392 0.000 1.160 73 G CA 0.801 45.519 45.100 -0.636 0.000 0.767 73 G HN 0.597 nan 8.290 nan 0.000 0.571 74 G N 1.035 109.720 108.800 -0.191 0.000 2.491 74 G HA2 -0.227 3.737 3.960 0.007 0.000 0.218 74 G HA3 -0.227 3.737 3.960 0.007 0.000 0.218 74 G C 1.801 176.620 174.900 -0.135 0.000 1.180 74 G CA 1.014 46.045 45.100 -0.116 0.000 0.774 74 G HN 0.458 nan 8.290 nan 0.000 0.562 75 I N 0.494 120.976 120.570 -0.147 0.000 2.142 75 I HA -0.161 4.013 4.170 0.007 0.000 0.240 75 I C 2.773 178.807 176.117 -0.140 0.000 1.078 75 I CA 0.813 62.065 61.300 -0.080 0.000 1.343 75 I CB -0.286 37.686 38.000 -0.048 0.000 1.046 75 I HN 0.124 nan 8.210 nan 0.000 0.405 76 L N 0.365 121.411 121.223 -0.295 0.000 2.042 76 L HA -0.240 4.104 4.340 0.007 0.000 0.210 76 L C 2.470 179.125 176.870 -0.359 0.000 1.076 76 L CA 1.475 56.124 54.840 -0.319 0.000 0.749 76 L CB -0.729 41.020 42.059 -0.516 0.000 0.893 76 L HN 0.219 nan 8.230 nan 0.000 0.432 77 K N -0.055 120.157 120.400 -0.314 0.000 2.360 77 K HA -0.120 4.204 4.320 0.007 0.000 0.201 77 K C 1.787 178.229 176.600 -0.264 0.000 1.046 77 K CA 0.685 56.825 56.287 -0.246 0.000 0.945 77 K CB 0.009 32.411 32.500 -0.164 0.000 0.750 77 K HN 0.198 nan 8.250 nan 0.000 0.464 78 K N 0.909 121.146 120.400 -0.271 0.000 2.459 78 K HA 0.003 4.327 4.320 0.007 0.000 0.193 78 K C 0.176 176.518 176.600 -0.431 0.000 1.030 78 K CA 0.278 56.426 56.287 -0.231 0.000 1.026 78 K CB 0.172 32.614 32.500 -0.097 0.000 0.809 78 K HN 0.064 nan 8.250 nan 0.000 0.504 79 K N -0.281 119.611 120.400 -0.845 0.000 3.012 79 K HA -0.267 4.057 4.320 0.007 0.000 0.259 79 K C 0.658 176.649 176.600 -1.016 0.000 0.989 79 K CA 0.447 55.730 56.287 -1.672 0.000 0.728 79 K CB -1.713 29.934 32.500 -1.422 0.000 1.260 79 K HN 0.504 nan 8.250 nan 0.000 0.480 80 G N -0.785 107.649 108.800 -0.610 0.000 2.195 80 G HA2 -0.278 3.686 3.960 0.007 0.000 0.224 80 G HA3 -0.278 3.686 3.960 0.007 0.000 0.224 80 G C -0.236 174.160 174.900 -0.839 0.000 0.990 80 G CA 0.189 44.942 45.100 -0.578 0.000 0.639 80 G HN 0.575 nan 8.290 nan 0.000 0.514 81 H N 0.862 119.700 119.070 -0.387 0.000 2.508 81 H HA 0.470 5.031 4.556 0.008 0.000 0.224 81 H C 1.112 176.340 175.328 -0.166 0.000 1.723 81 H CA 0.137 56.033 56.048 -0.252 0.000 1.251 81 H CB -0.311 29.354 29.762 -0.161 0.000 1.627 81 H HN 0.732 nan 8.280 nan 0.000 0.543 82 H N -0.533 118.553 119.070 0.025 0.000 2.567 82 H HA 0.128 4.688 4.556 0.006 0.000 0.267 82 H C 0.247 175.585 175.328 0.018 0.000 1.148 82 H CA -0.317 55.738 56.048 0.012 0.000 1.031 82 H CB 0.541 30.306 29.762 0.005 0.000 1.691 82 H HN 0.292 nan 8.280 nan 0.000 0.588 83 E N 2.246 122.605 120.200 0.264 0.000 2.070 83 E HA -0.180 4.174 4.350 0.007 0.000 0.197 83 E C 2.418 179.077 176.600 0.097 0.000 1.004 83 E CA 1.476 57.979 56.400 0.172 0.000 0.805 83 E CB -0.502 29.262 29.700 0.107 0.000 0.744 83 E HN 0.564 nan 8.360 nan 0.000 0.451 84 A N 1.144 124.014 122.820 0.084 0.000 1.884 84 A HA -0.280 4.044 4.320 0.007 0.000 0.219 84 A C 1.929 179.542 177.584 0.048 0.000 1.197 84 A CA 2.210 54.279 52.037 0.052 0.000 0.637 84 A CB -0.579 18.446 19.000 0.042 0.000 0.827 84 A HN 0.252 nan 8.150 nan 0.000 0.450 85 E N -0.983 119.251 120.200 0.058 0.000 2.400 85 E HA 0.157 4.511 4.350 0.007 0.000 0.195 85 E C 1.720 178.338 176.600 0.030 0.000 1.012 85 E CA 0.517 56.943 56.400 0.044 0.000 0.875 85 E CB -0.082 29.644 29.700 0.044 0.000 0.859 85 E HN 0.626 nan 8.360 nan 0.000 0.498 86 L N 0.026 121.255 121.223 0.010 0.000 2.354 86 L HA 0.111 4.456 4.340 0.007 0.000 0.212 86 L C 2.001 178.845 176.870 -0.044 0.000 1.091 86 L CA 0.777 55.577 54.840 -0.067 0.000 0.828 86 L CB 0.117 42.041 42.059 -0.224 0.000 0.973 86 L HN -0.098 nan 8.230 nan 0.000 0.461 87 K N 0.792 121.189 120.400 -0.004 0.000 2.015 87 K HA -0.169 4.155 4.320 0.007 0.000 0.216 87 K C -0.399 176.210 176.600 0.016 0.000 1.052 87 K CA 2.346 58.637 56.287 0.006 0.000 0.937 87 K CB -1.454 31.057 32.500 0.018 0.000 0.719 87 K HN 0.329 nan 8.250 nan 0.000 0.446 88 P HA -0.199 nan 4.420 nan 0.000 0.216 88 P C 1.684 179.032 177.300 0.079 0.000 1.154 88 P CA 1.221 64.349 63.100 0.046 0.000 0.865 88 P CB -0.041 31.691 31.700 0.053 0.000 0.789 89 L N -0.194 121.080 121.223 0.085 0.000 2.072 89 L HA -0.007 4.337 4.340 0.007 0.000 0.205 89 L C 2.744 179.701 176.870 0.146 0.000 1.079 89 L CA 1.866 56.787 54.840 0.135 0.000 0.752 89 L CB -1.727 40.352 42.059 0.033 0.000 0.906 89 L HN -0.091 nan 8.230 nan 0.000 0.436 90 A N -1.509 121.337 122.820 0.044 0.000 1.933 90 A HA -0.275 4.049 4.320 0.007 0.000 0.218 90 A C 2.251 179.922 177.584 0.146 0.000 1.175 90 A CA 1.823 53.913 52.037 0.088 0.000 0.628 90 A CB -0.514 18.482 19.000 -0.007 0.000 0.814 90 A HN 0.550 nan 8.150 nan 0.000 0.444 91 Q N -0.124 119.713 119.800 0.062 0.000 1.993 91 Q HA -0.170 4.174 4.340 0.007 0.000 0.202 91 Q C 2.570 178.537 176.000 -0.055 0.000 0.984 91 Q CA 2.380 58.175 55.803 -0.013 0.000 0.837 91 Q CB -0.193 28.541 28.738 -0.006 0.000 0.902 91 Q HN 0.848 nan 8.270 nan 0.000 0.423 92 S N -0.787 114.933 115.700 0.032 0.000 2.383 92 S HA -0.169 4.305 4.470 0.007 0.000 0.227 92 S C 1.567 176.097 174.600 -0.116 0.000 1.026 92 S CA 1.285 59.446 58.200 -0.066 0.000 0.981 92 S CB -0.450 62.787 63.200 0.062 0.000 0.818 92 S HN 0.424 nan 8.310 nan 0.000 0.472 93 H N 1.881 120.978 119.070 0.045 0.000 2.423 93 H HA 0.359 4.920 4.556 0.007 0.000 0.297 93 H C 2.437 177.642 175.328 -0.205 0.000 1.075 93 H CA 1.201 57.317 56.048 0.113 0.000 1.342 93 H CB -0.585 29.321 29.762 0.241 0.000 1.395 93 H HN 0.582 nan 8.280 nan 0.000 0.530 94 A N -0.104 122.467 122.820 -0.415 0.000 1.832 94 A HA -0.154 4.170 4.320 0.007 0.000 0.214 94 A C 2.532 179.381 177.584 -1.224 0.000 1.204 94 A CA 2.186 53.349 52.037 -1.456 0.000 0.606 94 A CB -1.032 17.295 19.000 -1.122 0.000 0.849 94 A HN 0.541 nan 8.150 nan 0.000 0.445 95 T N -2.792 111.389 114.554 -0.622 0.000 2.894 95 T HA 0.033 4.387 4.350 0.007 0.000 0.258 95 T C 1.889 176.407 174.700 -0.303 0.000 1.043 95 T CA 1.628 63.506 62.100 -0.370 0.000 1.141 95 T CB -0.044 68.675 68.868 -0.248 0.000 0.873 95 T HN 0.409 nan 8.240 nan 0.000 0.449 96 K N -0.575 119.605 120.400 -0.368 0.000 2.157 96 K HA 0.089 4.413 4.320 0.007 0.000 0.207 96 K C 2.461 178.808 176.600 -0.423 0.000 1.030 96 K CA 0.299 56.342 56.287 -0.407 0.000 0.965 96 K CB 0.044 32.217 32.500 -0.545 0.000 0.877 96 K HN 0.334 nan 8.250 nan 0.000 0.460 97 H N 1.690 120.620 119.070 -0.233 0.000 2.524 97 H HA 0.055 4.615 4.556 0.007 0.000 0.282 97 H C -0.097 175.160 175.328 -0.118 0.000 1.016 97 H CA 0.739 56.651 56.048 -0.226 0.000 1.270 97 H CB 0.148 29.685 29.762 -0.375 0.000 1.394 97 H HN 0.150 nan 8.280 nan 0.000 0.568 98 K N 0.696 121.063 120.400 -0.054 0.000 3.689 98 K HA -0.150 4.174 4.320 0.007 0.000 0.276 98 K C -0.709 176.071 176.600 0.300 0.000 0.932 98 K CA 0.284 56.642 56.287 0.119 0.000 0.758 98 K CB -1.313 31.284 32.500 0.162 0.000 1.500 98 K HN 0.196 nan 8.250 nan 0.000 0.448 99 I N 2.367 123.136 120.570 0.332 0.000 2.291 99 I HA 0.182 4.356 4.170 0.007 0.000 0.290 99 I C -1.723 174.668 176.117 0.456 0.000 1.050 99 I CA -2.985 58.538 61.300 0.371 0.000 1.245 99 I CB 0.413 38.675 38.000 0.437 0.000 1.405 99 I HN 0.015 nan 8.210 nan 0.000 0.478 100 P HA 0.071 nan 4.420 nan 0.000 0.267 100 P C 1.364 178.713 177.300 0.083 0.000 1.200 100 P CA -0.269 62.782 63.100 -0.081 0.000 0.772 100 P CB 1.203 32.596 31.700 -0.511 0.000 0.855 101 I N 1.389 122.066 120.570 0.178 0.000 2.315 101 I HA -0.232 3.943 4.170 0.007 0.000 0.251 101 I C 1.941 178.003 176.117 -0.092 0.000 1.125 101 I CA 1.832 63.152 61.300 0.034 0.000 1.392 101 I CB -0.997 37.000 38.000 -0.005 0.000 1.065 101 I HN 0.418 nan 8.210 nan 0.000 0.424 102 K N 0.345 120.625 120.400 -0.200 0.000 2.283 102 K HA -0.166 4.158 4.320 0.007 0.000 0.202 102 K C 1.834 178.070 176.600 -0.606 0.000 1.048 102 K CA 1.219 57.275 56.287 -0.384 0.000 0.948 102 K CB -0.324 31.921 32.500 -0.424 0.000 0.742 102 K HN 0.190 nan 8.250 nan 0.000 0.458 103 Y N 0.053 120.083 120.300 -0.450 0.000 2.457 103 Y HA 0.056 4.609 4.550 0.005 0.000 0.292 103 Y C 1.642 177.512 175.900 -0.051 0.000 1.125 103 Y CA 0.359 58.298 58.100 -0.270 0.000 1.254 103 Y CB -0.266 38.217 38.460 0.037 0.000 1.012 103 Y HN -0.032 nan 8.280 nan 0.000 0.555 104 L N -0.636 120.658 121.223 0.118 0.000 2.313 104 L HA -0.091 4.253 4.340 0.007 0.000 0.214 104 L C 2.365 179.298 176.870 0.105 0.000 1.119 104 L CA 0.825 55.745 54.840 0.134 0.000 0.809 104 L CB -0.215 41.889 42.059 0.074 0.000 0.933 104 L HN 0.142 nan 8.230 nan 0.000 0.449 105 E N 0.237 120.447 120.200 0.015 0.000 2.028 105 E HA -0.201 4.153 4.350 0.007 0.000 0.191 105 E C 2.191 178.904 176.600 0.188 0.000 0.988 105 E CA 1.291 57.721 56.400 0.051 0.000 0.799 105 E CB 0.044 29.719 29.700 -0.042 0.000 0.755 105 E HN 0.270 nan 8.360 nan 0.000 0.447 106 F N 1.096 121.060 119.950 0.023 0.000 2.069 106 F HA -0.204 4.325 4.527 0.003 0.000 0.298 106 F C 2.492 178.311 175.800 0.032 0.000 1.113 106 F CA 0.877 58.832 58.000 -0.075 0.000 1.214 106 F CB -1.103 37.659 39.000 -0.395 0.000 0.978 106 F HN 0.129 nan 8.300 nan 0.000 0.474 107 I N -0.801 119.922 120.570 0.255 0.000 2.394 107 I HA -0.267 3.907 4.170 0.007 0.000 0.251 107 I C 2.228 178.439 176.117 0.157 0.000 1.136 107 I CA 1.043 62.450 61.300 0.179 0.000 1.425 107 I CB -0.221 37.880 38.000 0.168 0.000 1.079 107 I HN 0.009 nan 8.210 nan 0.000 0.425 108 S N 0.674 116.476 115.700 0.170 0.000 2.383 108 S HA -0.172 4.303 4.470 0.007 0.000 0.227 108 S C 1.481 176.183 174.600 0.170 0.000 1.026 108 S CA 1.433 59.725 58.200 0.153 0.000 0.981 108 S CB -0.301 62.990 63.200 0.152 0.000 0.818 108 S HN 0.540 nan 8.310 nan 0.000 0.472 109 D N 1.692 122.210 120.400 0.197 0.000 2.183 109 D HA 0.059 4.703 4.640 0.007 0.000 0.203 109 D C 2.073 178.497 176.300 0.208 0.000 0.969 109 D CA 1.006 55.131 54.000 0.208 0.000 0.842 109 D CB -0.358 40.578 40.800 0.226 0.000 0.957 109 D HN 0.392 nan 8.370 nan 0.000 0.484 110 A N 0.866 123.795 122.820 0.182 0.000 1.898 110 A HA -0.100 4.225 4.320 0.007 0.000 0.216 110 A C 2.347 180.014 177.584 0.138 0.000 1.181 110 A CA 0.682 52.809 52.037 0.150 0.000 0.620 110 A CB -0.637 18.425 19.000 0.103 0.000 0.819 110 A HN 0.149 nan 8.150 nan 0.000 0.442 111 I N -0.617 120.027 120.570 0.123 0.000 2.163 111 I HA -0.276 3.898 4.170 0.007 0.000 0.243 111 I C 2.172 178.349 176.117 0.100 0.000 1.085 111 I CA 1.382 62.741 61.300 0.099 0.000 1.347 111 I CB -0.336 37.729 38.000 0.108 0.000 1.044 111 I HN 0.246 nan 8.210 nan 0.000 0.408 112 I N -0.063 120.607 120.570 0.167 0.000 2.315 112 I HA -0.291 3.883 4.170 0.007 0.000 0.248 112 I C 2.531 178.796 176.117 0.247 0.000 1.117 112 I CA 1.544 62.983 61.300 0.231 0.000 1.404 112 I CB -0.710 37.472 38.000 0.304 0.000 1.071 112 I HN 0.202 nan 8.210 nan 0.000 0.419 113 H N 0.385 119.559 119.070 0.174 0.000 2.267 113 H HA -0.159 4.400 4.556 0.005 0.000 0.297 113 H C 2.269 177.660 175.328 0.105 0.000 1.080 113 H CA 2.296 58.443 56.048 0.164 0.000 1.278 113 H CB -0.233 29.586 29.762 0.095 0.000 1.365 113 H HN 0.048 nan 8.280 nan 0.000 0.489 114 V N 0.771 120.729 119.914 0.073 0.000 2.282 114 V HA -0.307 3.817 4.120 0.007 0.000 0.249 114 V C 2.731 178.730 176.094 -0.159 0.000 1.057 114 V CA 2.081 64.355 62.300 -0.043 0.000 1.032 114 V CB -0.714 31.097 31.823 -0.021 0.000 0.645 114 V HN 0.439 nan 8.190 nan 0.000 0.447 115 L N -1.161 119.954 121.223 -0.179 0.000 2.141 115 L HA -0.154 4.190 4.340 0.007 0.000 0.209 115 L C 2.625 179.345 176.870 -0.250 0.000 1.094 115 L CA 1.328 55.961 54.840 -0.346 0.000 0.763 115 L CB -0.749 40.794 42.059 -0.860 0.000 0.908 115 L HN 0.489 nan 8.230 nan 0.000 0.437 116 H N -1.428 117.633 119.070 -0.016 0.000 2.284 116 H HA -0.131 4.429 4.556 0.007 0.000 0.304 116 H C 2.531 177.802 175.328 -0.095 0.000 1.069 116 H CA 1.602 57.682 56.048 0.052 0.000 1.327 116 H CB -0.300 29.489 29.762 0.044 0.000 1.387 116 H HN 0.241 nan 8.280 nan 0.000 0.498 117 S N 0.713 116.353 115.700 -0.099 0.000 2.393 117 S HA -0.266 4.209 4.470 0.007 0.000 0.235 117 S C 2.143 176.645 174.600 -0.163 0.000 1.061 117 S CA 2.315 60.428 58.200 -0.145 0.000 1.129 117 S CB -0.097 62.995 63.200 -0.180 0.000 1.011 117 S HN 0.244 nan 8.310 nan 0.000 0.436 118 K N -0.328 119.894 120.400 -0.297 0.000 2.296 118 K HA 0.071 4.395 4.320 0.007 0.000 0.200 118 K C 0.336 176.630 176.600 -0.508 0.000 1.048 118 K CA 0.849 56.853 56.287 -0.471 0.000 0.966 118 K CB 0.111 32.139 32.500 -0.786 0.000 0.754 118 K HN 0.501 nan 8.250 nan 0.000 0.466 119 H N -0.715 118.329 119.070 -0.044 0.000 2.551 119 H HA 0.264 4.824 4.556 0.006 0.000 0.238 119 H C -2.514 172.849 175.328 0.059 0.000 1.345 119 H CA -2.782 53.260 56.048 -0.009 0.000 1.105 119 H CB 0.312 30.042 29.762 -0.053 0.000 1.805 119 H HN -0.058 nan 8.280 nan 0.000 0.553 120 P HA 0.131 nan 4.420 nan 0.000 0.262 120 P C 1.130 178.503 177.300 0.123 0.000 1.455 120 P CA 0.901 64.073 63.100 0.121 0.000 1.217 120 P CB 0.055 31.787 31.700 0.053 0.000 1.625 121 G N 2.894 111.792 108.800 0.164 0.000 2.260 121 G HA2 -0.164 3.800 3.960 0.007 0.000 0.179 121 G HA3 -0.164 3.800 3.960 0.007 0.000 0.179 121 G C 0.344 175.316 174.900 0.120 0.000 1.002 121 G CA 0.085 45.255 45.100 0.117 0.000 0.677 121 G HN 0.517 nan 8.290 nan 0.000 0.486 122 D N -0.557 119.935 120.400 0.153 0.000 2.479 122 D HA 0.389 5.033 4.640 0.007 0.000 0.218 122 D C 0.196 176.606 176.300 0.183 0.000 1.177 122 D CA -0.751 53.319 54.000 0.116 0.000 0.830 122 D CB -0.009 40.826 40.800 0.059 0.000 1.014 122 D HN 0.252 nan 8.370 nan 0.000 0.503 123 F N 2.052 122.022 119.950 0.034 0.000 2.359 123 F HA 0.667 5.200 4.527 0.010 0.000 0.370 123 F C 0.451 176.282 175.800 0.051 0.000 1.077 123 F CA -1.282 56.714 58.000 -0.007 0.000 1.136 123 F CB 0.806 39.751 39.000 -0.091 0.000 1.387 123 F HN -0.049 nan 8.300 nan 0.000 0.468 124 G N 2.442 111.222 108.800 -0.032 0.000 2.588 124 G HA2 0.415 4.379 3.960 0.007 0.000 0.281 124 G HA3 0.415 4.379 3.960 0.007 0.000 0.281 124 G C 0.782 175.562 174.900 -0.199 0.000 1.236 124 G CA -0.192 44.858 45.100 -0.083 0.000 0.969 124 G HN 0.866 nan 8.290 nan 0.000 0.504 125 A N 0.090 122.840 122.820 -0.117 0.000 1.883 125 A HA -0.126 4.199 4.320 0.007 0.000 0.217 125 A C 2.118 179.626 177.584 -0.128 0.000 1.186 125 A CA 2.456 54.421 52.037 -0.120 0.000 0.624 125 A CB -0.703 18.255 19.000 -0.070 0.000 0.822 125 A HN 0.736 nan 8.150 nan 0.000 0.444 126 D N 0.652 120.998 120.400 -0.090 0.000 2.087 126 D HA -0.129 4.515 4.640 0.007 0.000 0.192 126 D C 1.919 178.172 176.300 -0.078 0.000 0.993 126 D CA 1.975 55.933 54.000 -0.069 0.000 0.828 126 D CB -1.105 39.672 40.800 -0.039 0.000 0.968 126 D HN 0.416 nan 8.370 nan 0.000 0.448 127 A N 0.288 123.064 122.820 -0.073 0.000 1.940 127 A HA -0.264 4.060 4.320 0.007 0.000 0.219 127 A C 2.329 179.861 177.584 -0.086 0.000 1.176 127 A CA 2.092 54.124 52.037 -0.007 0.000 0.631 127 A CB -0.995 18.090 19.000 0.141 0.000 0.814 127 A HN 0.415 nan 8.150 nan 0.000 0.446 128 Q N -0.806 118.726 119.800 -0.447 0.000 2.124 128 Q HA -0.129 4.216 4.340 0.007 0.000 0.202 128 Q C 2.092 178.023 176.000 -0.115 0.000 0.977 128 Q CA 1.447 56.970 55.803 -0.467 0.000 0.850 128 Q CB -0.453 28.000 28.738 -0.476 0.000 0.901 128 Q HN 0.637 nan 8.270 nan 0.000 0.429 129 G N 0.178 108.912 108.800 -0.111 0.000 2.421 129 G HA2 -0.252 3.712 3.960 0.007 0.000 0.216 129 G HA3 -0.252 3.712 3.960 0.007 0.000 0.216 129 G C 1.406 176.269 174.900 -0.061 0.000 1.171 129 G CA 0.892 45.951 45.100 -0.067 0.000 0.775 129 G HN 0.479 nan 8.290 nan 0.000 0.543 130 A N 0.088 122.871 122.820 -0.061 0.000 1.873 130 A HA 0.079 4.403 4.320 0.007 0.000 0.215 130 A C 2.317 179.873 177.584 -0.046 0.000 1.186 130 A CA 2.179 54.163 52.037 -0.089 0.000 0.616 130 A CB -0.375 18.584 19.000 -0.070 0.000 0.823 130 A HN 0.354 nan 8.150 nan 0.000 0.442 131 M N 0.191 119.830 119.600 0.065 0.000 2.159 131 M HA -0.094 4.390 4.480 0.007 0.000 0.263 131 M C 1.982 178.337 176.300 0.093 0.000 1.063 131 M CA 2.338 57.721 55.300 0.139 0.000 1.110 131 M CB -1.204 31.589 32.600 0.320 0.000 1.374 131 M HN 0.380 nan 8.290 nan 0.000 0.411 132 T N 0.110 114.709 114.554 0.075 0.000 2.684 132 T HA -0.189 4.166 4.350 0.007 0.000 0.267 132 T C 1.905 176.621 174.700 0.027 0.000 1.036 132 T CA 1.730 63.868 62.100 0.063 0.000 1.148 132 T CB -0.218 68.680 68.868 0.051 0.000 0.863 132 T HN 0.419 nan 8.240 nan 0.000 0.436 133 K N 0.536 120.920 120.400 -0.028 0.000 2.097 133 K HA 0.006 4.330 4.320 0.007 0.000 0.206 133 K C 2.405 178.951 176.600 -0.089 0.000 1.049 133 K CA 1.150 57.391 56.287 -0.077 0.000 0.933 133 K CB -0.184 32.221 32.500 -0.159 0.000 0.717 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 0.447 123.200 122.820 -0.111 0.000 2.021 134 A HA 0.006 4.330 4.320 0.007 0.000 0.216 134 A C 1.914 179.563 177.584 0.109 0.000 1.163 134 A CA 0.667 52.687 52.037 -0.029 0.000 0.676 134 A CB -0.224 18.763 19.000 -0.022 0.000 0.818 134 A HN 0.198 nan 8.150 nan 0.000 0.453 135 L N -0.670 120.602 121.223 0.081 0.000 2.156 135 L HA -0.134 4.210 4.340 0.007 0.000 0.208 135 L C 2.458 179.431 176.870 0.172 0.000 1.095 135 L CA 1.180 56.095 54.840 0.124 0.000 0.770 135 L CB -0.402 41.714 42.059 0.095 0.000 0.914 135 L HN 0.445 nan 8.230 nan 0.000 0.439 136 E N 0.259 120.523 120.200 0.105 0.000 2.047 136 E HA -0.254 4.100 4.350 0.007 0.000 0.191 136 E C 2.220 178.874 176.600 0.089 0.000 0.987 136 E CA 1.040 57.489 56.400 0.081 0.000 0.799 136 E CB -0.187 29.538 29.700 0.043 0.000 0.752 136 E HN 0.341 nan 8.360 nan 0.000 0.449 137 L N 0.673 121.957 121.223 0.103 0.000 2.051 137 L HA -0.242 4.102 4.340 0.007 0.000 0.214 137 L C 2.350 179.328 176.870 0.180 0.000 1.076 137 L CA 1.418 56.343 54.840 0.141 0.000 0.758 137 L CB -0.262 41.908 42.059 0.186 0.000 0.890 137 L HN 0.127 nan 8.230 nan 0.000 0.433 138 F N 0.273 120.248 119.950 0.041 0.000 2.095 138 F HA -0.253 4.277 4.527 0.005 0.000 0.298 138 F C 2.619 178.359 175.800 -0.101 0.000 1.104 138 F CA 1.683 59.644 58.000 -0.065 0.000 1.232 138 F CB -0.307 38.650 39.000 -0.072 0.000 0.987 138 F HN -0.044 nan 8.300 nan 0.000 0.475 139 R N 0.306 120.742 120.500 -0.106 0.000 2.073 139 R HA -0.215 4.129 4.340 0.007 0.000 0.234 139 R C 2.118 178.304 176.300 -0.190 0.000 1.134 139 R CA 1.694 57.684 56.100 -0.183 0.000 0.952 139 R CB -1.065 29.228 30.300 -0.011 0.000 0.850 139 R HN 0.467 nan 8.270 nan 0.000 0.433 140 N N 0.975 119.621 118.700 -0.089 0.000 2.149 140 N HA -0.187 4.558 4.740 0.007 0.000 0.188 140 N C 1.231 176.685 175.510 -0.093 0.000 1.019 140 N CA 1.923 54.935 53.050 -0.064 0.000 0.857 140 N CB -0.177 38.302 38.487 -0.013 0.000 0.997 140 N HN 0.111 nan 8.380 nan 0.000 0.426 141 D N -0.123 120.205 120.400 -0.120 0.000 2.162 141 D HA -0.009 4.635 4.640 0.007 0.000 0.203 141 D C 1.987 178.160 176.300 -0.211 0.000 0.967 141 D CA 0.613 54.544 54.000 -0.116 0.000 0.840 141 D CB 0.001 40.764 40.800 -0.061 0.000 0.972 141 D HN 0.410 nan 8.370 nan 0.000 0.482 142 I N 1.396 121.731 120.570 -0.392 0.000 2.142 142 I HA -0.256 3.919 4.170 0.007 0.000 0.240 142 I C 2.591 178.489 176.117 -0.365 0.000 1.078 142 I CA 0.895 61.910 61.300 -0.475 0.000 1.343 142 I CB -0.356 37.205 38.000 -0.731 0.000 1.046 142 I HN -0.093 nan 8.210 nan 0.000 0.405 143 A N 1.117 123.745 122.820 -0.321 0.000 1.903 143 A HA -0.319 4.006 4.320 0.007 0.000 0.219 143 A C 2.559 180.127 177.584 -0.026 0.000 1.191 143 A CA 2.517 54.461 52.037 -0.155 0.000 0.638 143 A CB -1.029 17.908 19.000 -0.104 0.000 0.823 143 A HN 0.490 nan 8.150 nan 0.000 0.451 144 A N -0.645 122.154 122.820 -0.036 0.000 1.873 144 A HA -0.204 4.120 4.320 0.007 0.000 0.218 144 A C 2.022 179.629 177.584 0.038 0.000 1.193 144 A CA 2.372 54.412 52.037 0.005 0.000 0.629 144 A CB -0.446 18.551 19.000 -0.005 0.000 0.826 144 A HN 0.405 nan 8.150 nan 0.000 0.447 145 K N -1.062 119.356 120.400 0.030 0.000 2.211 145 K HA -0.042 4.282 4.320 0.007 0.000 0.203 145 K C 1.648 178.369 176.600 0.201 0.000 1.050 145 K CA 1.038 57.375 56.287 0.082 0.000 0.945 145 K CB -0.600 31.927 32.500 0.046 0.000 0.732 145 K HN 0.597 nan 8.250 nan 0.000 0.451 146 Y N 1.364 121.673 120.300 0.014 0.000 2.200 146 Y HA -0.116 4.439 4.550 0.008 0.000 0.290 146 Y C 2.227 178.184 175.900 0.095 0.000 1.137 146 Y CA 0.853 59.010 58.100 0.094 0.000 1.163 146 Y CB -0.532 38.026 38.460 0.164 0.000 0.988 146 Y HN 0.096 nan 8.280 nan 0.000 0.518 147 K N 0.613 121.134 120.400 0.203 0.000 1.991 147 K HA -0.260 4.064 4.320 0.007 0.000 0.212 147 K C 2.014 178.662 176.600 0.080 0.000 1.049 147 K CA 1.987 58.339 56.287 0.108 0.000 0.932 147 K CB -0.377 32.165 32.500 0.070 0.000 0.717 147 K HN 0.300 nan 8.250 nan 0.000 0.441 148 E N 0.482 120.726 120.200 0.073 0.000 2.045 148 E HA -0.241 4.114 4.350 0.007 0.000 0.212 148 E C 1.996 178.621 176.600 0.041 0.000 1.039 148 E CA 2.217 58.645 56.400 0.048 0.000 0.860 148 E CB -0.261 29.463 29.700 0.040 0.000 0.776 148 E HN 0.370 nan 8.360 nan 0.000 0.467 149 L N -0.218 121.031 121.223 0.044 0.000 2.551 149 L HA -0.085 4.259 4.340 0.007 0.000 0.230 149 L C 1.425 178.319 176.870 0.039 0.000 1.163 149 L CA 0.573 55.423 54.840 0.017 0.000 0.826 149 L CB -0.567 41.474 42.059 -0.030 0.000 0.943 149 L HN 0.504 nan 8.230 nan 0.000 0.452 150 G N 0.193 109.030 108.800 0.061 0.000 2.249 150 G HA2 -0.355 3.609 3.960 0.007 0.000 0.273 150 G HA3 -0.355 3.609 3.960 0.007 0.000 0.273 150 G C 0.032 174.977 174.900 0.075 0.000 1.036 150 G CA 0.048 45.181 45.100 0.054 0.000 0.824 150 G HN 0.313 nan 8.290 nan 0.000 0.504 151 F N 1.475 121.361 119.950 -0.107 0.000 2.371 151 F HA 0.521 5.052 4.527 0.007 0.000 0.363 151 F C 0.785 176.510 175.800 -0.125 0.000 1.122 151 F CA -0.244 57.646 58.000 -0.183 0.000 1.129 151 F CB 0.623 39.400 39.000 -0.372 0.000 1.173 151 F HN 0.687 nan 8.300 nan 0.000 0.489 152 Q N 3.235 122.806 119.800 -0.382 0.000 2.588 152 Q HA 0.059 4.403 4.340 0.007 0.000 0.234 152 Q C -0.527 175.391 176.000 -0.137 0.000 1.382 152 Q CA 0.826 56.427 55.803 -0.337 0.000 0.700 152 Q CB -1.918 26.515 28.738 -0.507 0.000 0.808 152 Q HN 1.168 nan 8.270 nan 0.000 0.310 153 G N 0.000 108.741 108.800 -0.099 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925