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 1ogy_1_N DATA FIRST_RESID 2 DATA SEQUENCE DAPRLTGADR PMSEVAAPPL PETITDDRRV GRNYPEQPPV IPHSIEGYQL DATA SEQUENCE SVNANRCLEC HRRQYSGLVA APMISITHFQ DREGQMLADV SPRRYFCTAC DATA SEQUENCE HVPQTNAQPL VTNEFRDMLT LMPASNE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 A N 2.039 124.860 122.820 0.002 0.000 2.578 3 A HA 0.931 5.251 4.320 0.000 0.000 0.255 3 A C -2.495 175.090 177.584 0.002 0.000 1.251 3 A CA -1.399 50.639 52.037 0.001 0.000 0.882 3 A CB 0.198 19.198 19.000 0.001 0.000 1.416 3 A HN 0.366 nan 8.150 nan 0.000 0.462 4 P HA -0.102 nan 4.420 nan 0.000 0.243 4 P C -0.641 176.660 177.300 0.002 0.000 1.107 4 P CA 0.146 63.247 63.100 0.002 0.000 0.848 4 P CB -0.205 31.496 31.700 0.001 0.000 0.771 5 R N 3.324 123.826 120.500 0.002 0.000 4.509 5 R HA -0.158 4.182 4.340 0.000 0.000 0.132 5 R C 1.479 177.780 176.300 0.002 0.000 0.287 5 R CA 0.375 56.477 56.100 0.003 0.000 0.855 5 R CB -1.033 29.269 30.300 0.003 0.000 1.022 5 R HN 0.569 nan 8.270 nan 0.000 0.241 6 L N 1.229 122.453 121.223 0.002 0.000 2.651 6 L HA -0.174 4.166 4.340 0.000 0.000 0.236 6 L C 1.866 178.736 176.870 0.001 0.000 1.173 6 L CA 1.591 56.432 54.840 0.001 0.000 0.843 6 L CB -0.867 41.193 42.059 0.001 0.000 0.964 6 L HN 0.559 nan 8.230 nan 0.000 0.454 7 T N -3.878 110.677 114.554 0.002 0.000 2.983 7 T HA 0.076 4.426 4.350 0.000 0.000 0.250 7 T C 1.759 176.460 174.700 0.002 0.000 1.037 7 T CA 0.759 62.860 62.100 0.002 0.000 1.142 7 T CB -0.043 68.827 68.868 0.003 0.000 0.876 7 T HN 0.354 nan 8.240 nan 0.000 0.455 8 G N 0.616 109.418 108.800 0.002 0.000 2.848 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.213 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.213 8 G C 0.454 175.355 174.900 0.001 0.000 1.101 8 G CA 0.104 45.205 45.100 0.002 0.000 0.778 8 G HN 1.038 nan 8.290 nan 0.000 0.536 9 A N 0.744 123.565 122.820 0.001 0.000 1.442 9 A HA -0.088 4.232 4.320 0.000 0.000 0.220 9 A C 0.021 177.606 177.584 0.001 0.000 1.100 9 A CA 0.581 52.618 52.037 0.001 0.000 0.549 9 A CB -1.298 17.703 19.000 0.001 0.000 1.361 9 A HN 0.432 nan 8.150 nan 0.000 0.179 10 D N 1.717 122.117 120.400 0.001 0.000 2.449 10 D HA 0.448 5.088 4.640 0.000 0.000 0.236 10 D C 1.410 177.710 176.300 0.001 0.000 1.149 10 D CA 1.257 55.258 54.000 0.001 0.000 0.878 10 D CB 0.430 41.231 40.800 0.001 0.000 1.198 10 D HN 1.862 nan 8.370 nan 0.000 0.446 11 R N 3.261 123.762 120.500 0.001 0.000 1.545 11 R HA -0.120 4.220 4.340 0.000 0.000 0.183 11 R C -1.768 174.532 176.300 0.001 0.000 0.533 11 R CA 0.649 56.749 56.100 0.001 0.000 0.364 11 R CB -2.491 27.810 30.300 0.001 0.000 1.620 11 R HN 0.571 nan 8.270 nan 0.000 0.571 12 P HA -0.236 nan 4.420 nan 0.000 0.268 12 P C 0.794 178.094 177.300 0.000 0.000 1.140 12 P CA 1.436 64.536 63.100 0.000 0.000 0.751 12 P CB 0.129 31.830 31.700 0.000 0.000 0.740 13 M N -1.012 118.588 119.600 0.000 0.000 2.871 13 M HA -0.292 4.188 4.480 0.000 0.000 0.174 13 M C 1.568 177.868 176.300 0.000 0.000 0.655 13 M CA 1.512 56.812 55.300 0.000 0.000 0.654 13 M CB -2.503 30.097 32.600 0.000 0.000 2.369 13 M HN 0.480 nan 8.290 nan 0.000 0.306 14 S N 1.241 116.941 115.700 0.000 0.000 2.359 14 S HA -0.131 4.339 4.470 0.000 0.000 0.223 14 S C 0.596 175.196 174.600 0.000 0.000 1.039 14 S CA 2.484 60.684 58.200 0.000 0.000 1.042 14 S CB 0.121 63.321 63.200 0.001 0.000 0.915 14 S HN 0.724 nan 8.310 nan 0.000 0.439 15 E N -1.425 118.776 120.200 0.000 0.000 5.283 15 E HA 0.091 4.441 4.350 0.000 0.000 0.356 15 E C -1.833 174.768 176.600 0.000 0.000 1.060 15 E CA -0.230 56.170 56.400 0.000 0.000 0.937 15 E CB -0.753 28.948 29.700 0.000 0.000 1.033 15 E HN 0.129 nan 8.360 nan 0.000 0.636 16 V N 2.552 122.466 119.914 0.000 0.000 2.680 16 V HA 0.934 5.054 4.120 0.000 0.000 0.309 16 V C 0.413 176.507 176.094 0.000 0.000 1.052 16 V CA -0.313 61.987 62.300 0.000 0.000 0.908 16 V CB 1.784 33.607 31.823 0.000 0.000 1.001 16 V HN 0.877 nan 8.190 nan 0.000 0.431 17 A N 2.714 125.534 122.820 0.000 0.000 2.331 17 A HA 0.806 5.126 4.320 0.000 0.000 0.283 17 A C 0.317 177.901 177.584 0.000 0.000 1.142 17 A CA -0.081 51.956 52.037 0.000 0.000 0.812 17 A CB 0.688 19.688 19.000 0.000 0.000 1.074 17 A HN 1.411 nan 8.150 nan 0.000 0.497 18 A N 4.478 127.298 122.820 0.000 0.000 2.260 18 A HA 0.634 4.954 4.320 0.000 0.000 0.312 18 A C -2.010 175.574 177.584 0.000 0.000 1.321 18 A CA -1.305 50.732 52.037 0.000 0.000 0.928 18 A CB -0.632 18.368 19.000 -0.000 0.000 1.158 18 A HN 0.718 nan 8.150 nan 0.000 0.542 19 P HA 0.191 nan 4.420 nan 0.000 0.270 19 P C -2.261 175.039 177.300 -0.000 0.000 1.221 19 P CA -0.411 62.689 63.100 0.000 0.000 0.788 19 P CB -0.046 31.654 31.700 0.000 0.000 0.904 20 P HA 0.150 nan 4.420 nan 0.000 0.278 20 P C -0.376 176.924 177.300 -0.001 0.000 1.238 20 P CA -0.300 62.799 63.100 -0.001 0.000 0.794 20 P CB 0.604 32.304 31.700 -0.001 0.000 0.955 21 L N 3.404 124.626 121.223 -0.002 0.000 2.653 21 L HA -0.023 4.317 4.340 0.000 0.000 0.288 21 L C -1.620 175.248 176.870 -0.003 0.000 1.243 21 L CA -0.816 54.022 54.840 -0.002 0.000 0.906 21 L CB -0.882 41.175 42.059 -0.003 0.000 1.154 21 L HN 0.337 nan 8.230 nan 0.000 0.498 22 P HA 0.206 nan 4.420 nan 0.000 0.279 22 P C -1.235 176.062 177.300 -0.004 0.000 1.252 22 P CA -0.771 62.328 63.100 -0.003 0.000 0.811 22 P CB 0.716 32.415 31.700 -0.003 0.000 1.035 23 E N -0.144 120.053 120.200 -0.004 0.000 2.216 23 E HA 0.376 4.726 4.350 0.000 0.000 0.279 23 E C -0.668 175.928 176.600 -0.007 0.000 0.997 23 E CA -0.836 55.561 56.400 -0.006 0.000 0.817 23 E CB 0.359 30.056 29.700 -0.005 0.000 1.096 23 E HN 0.209 nan 8.360 nan 0.000 0.393 24 T N 3.002 117.551 114.554 -0.009 0.000 2.906 24 T HA 0.082 4.432 4.350 0.000 0.000 0.320 24 T C 0.502 175.197 174.700 -0.008 0.000 1.088 24 T CA 0.016 62.109 62.100 -0.011 0.000 1.120 24 T CB 0.189 69.048 68.868 -0.015 0.000 1.000 24 T HN 0.399 nan 8.240 nan 0.000 0.550 25 I N 2.777 123.342 120.570 -0.009 0.000 2.291 25 I HA 0.135 4.305 4.170 0.000 0.000 0.290 25 I C 1.055 177.173 176.117 0.001 0.000 1.050 25 I CA -0.271 61.026 61.300 -0.004 0.000 1.245 25 I CB 1.043 39.039 38.000 -0.007 0.000 1.405 25 I HN 0.730 nan 8.210 nan 0.000 0.478 26 T N 2.092 116.652 114.554 0.010 0.000 3.044 26 T HA -0.020 4.330 4.350 0.000 0.000 0.250 26 T C 0.464 175.185 174.700 0.036 0.000 1.081 26 T CA -0.115 62.001 62.100 0.027 0.000 1.040 26 T CB -0.424 68.454 68.868 0.018 0.000 0.962 26 T HN 0.724 nan 8.240 nan 0.000 0.506 27 D N 2.374 122.787 120.400 0.022 0.000 2.368 27 D HA -0.063 4.577 4.640 0.000 0.000 0.268 27 D C 0.193 176.511 176.300 0.031 0.000 1.298 27 D CA -0.056 53.957 54.000 0.022 0.000 0.938 27 D CB 0.214 41.021 40.800 0.012 0.000 1.101 27 D HN 0.071 nan 8.370 nan 0.000 0.509 28 D N 3.563 123.990 120.400 0.046 0.000 2.489 28 D HA -0.070 4.570 4.640 0.000 0.000 0.264 28 D C -0.005 176.321 176.300 0.043 0.000 1.294 28 D CA 0.415 54.454 54.000 0.065 0.000 0.938 28 D CB -0.015 40.832 40.800 0.078 0.000 0.985 28 D HN 0.454 nan 8.370 nan 0.000 0.492 29 R N 0.851 121.365 120.500 0.024 0.000 2.202 29 R HA 0.274 4.614 4.340 0.000 0.000 0.334 29 R C 0.393 176.696 176.300 0.006 0.000 1.036 29 R CA -0.540 55.568 56.100 0.014 0.000 0.878 29 R CB 1.197 31.503 30.300 0.009 0.000 1.067 29 R HN -0.040 nan 8.270 nan 0.000 0.457 30 R N 1.246 121.750 120.500 0.007 0.000 2.698 30 R HA -0.033 4.307 4.340 0.000 0.000 0.266 30 R C 0.894 177.191 176.300 -0.006 0.000 1.026 30 R CA -0.119 55.979 56.100 -0.003 0.000 1.102 30 R CB 0.515 30.817 30.300 0.003 0.000 0.978 30 R HN 0.415 nan 8.270 nan 0.000 0.436 31 V N 0.849 120.755 119.914 -0.012 0.000 2.795 31 V HA 0.215 4.335 4.120 0.000 0.000 0.243 31 V C 0.744 176.833 176.094 -0.008 0.000 1.069 31 V CA 0.979 63.273 62.300 -0.010 0.000 1.089 31 V CB -0.122 31.693 31.823 -0.014 0.000 0.756 31 V HN 1.104 nan 8.190 nan 0.000 0.471 32 G N 1.270 110.063 108.800 -0.012 0.000 3.434 32 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 32 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 32 G C -0.638 174.250 174.900 -0.020 0.000 1.099 32 G CA -0.631 44.463 45.100 -0.010 0.000 0.931 32 G HN 0.467 nan 8.290 nan 0.000 0.520 33 R N 1.718 122.196 120.500 -0.036 0.000 2.843 33 R HA 0.704 5.044 4.340 0.000 0.000 0.232 33 R C 1.144 177.418 176.300 -0.044 0.000 1.305 33 R CA -0.918 55.136 56.100 -0.078 0.000 1.096 33 R CB 0.752 30.959 30.300 -0.154 0.000 1.455 33 R HN 0.373 nan 8.270 nan 0.000 0.520 34 N N -0.843 117.814 118.700 -0.071 0.000 2.407 34 N HA 0.074 4.814 4.740 0.000 0.000 0.182 34 N C -0.639 174.990 175.510 0.197 0.000 1.079 34 N CA 0.556 53.669 53.050 0.105 0.000 0.882 34 N CB 0.553 39.242 38.487 0.337 0.000 1.106 34 N HN 0.467 nan 8.380 nan 0.000 0.461 35 Y N -0.473 119.893 120.300 0.110 0.000 2.581 35 Y HA 0.679 5.229 4.550 0.000 0.000 0.345 35 Y C -2.754 173.181 175.900 0.059 0.000 1.036 35 Y CA -2.695 55.456 58.100 0.086 0.000 1.042 35 Y CB 0.031 38.556 38.460 0.108 0.000 1.289 35 Y HN -0.210 nan 8.280 nan 0.000 0.471 36 P HA -0.024 nan 4.420 nan 0.000 0.281 36 P C -0.139 177.243 177.300 0.137 0.000 1.274 36 P CA 0.306 63.473 63.100 0.112 0.000 0.794 36 P CB 0.333 32.098 31.700 0.108 0.000 1.201 37 E N -2.895 117.362 120.200 0.096 0.000 2.808 37 E HA -0.312 4.038 4.350 0.000 0.000 0.263 37 E C 0.232 176.877 176.600 0.075 0.000 1.151 37 E CA 0.793 57.252 56.400 0.099 0.000 0.750 37 E CB -1.040 28.738 29.700 0.131 0.000 1.357 37 E HN 0.517 nan 8.360 nan 0.000 0.439 38 Q N 1.253 120.982 119.800 -0.119 0.000 2.349 38 Q HA 0.219 4.559 4.340 0.000 0.000 0.254 38 Q C -2.297 173.611 176.000 -0.153 0.000 0.980 38 Q CA -2.066 53.529 55.803 -0.347 0.000 0.924 38 Q CB 0.944 29.127 28.738 -0.924 0.000 1.209 38 Q HN -0.148 nan 8.270 nan 0.000 0.445 39 P HA 0.054 nan 4.420 nan 0.000 0.260 39 P C -2.486 174.833 177.300 0.032 0.000 1.185 39 P CA -0.745 62.313 63.100 -0.070 0.000 0.763 39 P CB 0.142 31.705 31.700 -0.228 0.000 0.776 40 P HA 0.017 nan 4.420 nan 0.000 0.267 40 P C 0.145 177.524 177.300 0.132 0.000 1.200 40 P CA 0.125 63.282 63.100 0.096 0.000 0.772 40 P CB 0.389 32.126 31.700 0.061 0.000 0.855 41 V N 4.172 124.102 119.914 0.027 0.000 2.686 41 V HA 0.181 4.301 4.120 0.000 0.000 0.295 41 V C 0.676 176.734 176.094 -0.060 0.000 1.057 41 V CA -0.450 61.852 62.300 0.004 0.000 1.012 41 V CB 0.833 32.645 31.823 -0.020 0.000 1.006 41 V HN 0.350 nan 8.190 nan 0.000 0.477 42 I N 7.425 127.938 120.570 -0.095 0.000 2.363 42 I HA 0.196 4.366 4.170 0.000 0.000 0.292 42 I C -1.143 174.819 176.117 -0.258 0.000 1.075 42 I CA -1.173 59.977 61.300 -0.250 0.000 1.333 42 I CB 1.179 39.026 38.000 -0.255 0.000 1.415 42 I HN 0.553 nan 8.210 nan 0.000 0.502 43 P HA -0.047 nan 4.420 nan 0.000 0.245 43 P C -0.214 177.043 177.300 -0.072 0.000 1.212 43 P CA 0.934 63.955 63.100 -0.131 0.000 0.774 43 P CB -0.029 31.635 31.700 -0.060 0.000 0.999 44 H N -2.363 116.720 119.070 0.021 0.000 3.160 44 H HA 0.656 5.212 4.556 0.000 0.000 0.297 44 H C -0.207 175.112 175.328 -0.015 0.000 1.605 44 H CA -1.101 54.956 56.048 0.015 0.000 1.418 44 H CB -0.176 29.616 29.762 0.050 0.000 1.846 44 H HN -0.256 nan 8.280 nan 0.000 0.754 45 S N -1.417 114.416 115.700 0.221 0.000 2.652 45 S HA 0.366 4.836 4.470 0.000 0.000 0.270 45 S C 0.601 175.168 174.600 -0.055 0.000 1.243 45 S CA -0.608 57.605 58.200 0.022 0.000 0.999 45 S CB 0.064 63.209 63.200 -0.092 0.000 0.973 45 S HN 0.583 nan 8.310 nan 0.000 0.544 46 I N 0.864 121.331 120.570 -0.172 0.000 3.366 46 I HA 0.100 4.270 4.170 0.000 0.000 0.267 46 I C 1.701 177.557 176.117 -0.436 0.000 1.149 46 I CA -0.052 61.101 61.300 -0.246 0.000 1.436 46 I CB -0.469 37.514 38.000 -0.027 0.000 1.379 46 I HN 0.609 nan 8.210 nan 0.000 0.460 47 E N 0.855 120.916 120.200 -0.232 0.000 3.620 47 E HA -0.360 3.990 4.350 0.000 0.000 0.492 47 E C 1.640 178.174 176.600 -0.110 0.000 1.638 47 E CA 2.240 58.544 56.400 -0.161 0.000 1.200 47 E CB -1.582 28.022 29.700 -0.160 0.000 1.103 47 E HN 0.545 nan 8.360 nan 0.000 0.359 48 G N 0.236 108.963 108.800 -0.122 0.000 2.776 48 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 48 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 48 G C 0.474 175.496 174.900 0.203 0.000 1.145 48 G CA 0.108 45.229 45.100 0.035 0.000 0.791 48 G HN 0.292 nan 8.290 nan 0.000 0.530 49 Y N 0.697 121.005 120.300 0.014 0.000 2.569 49 Y HA 0.111 4.661 4.550 0.000 0.000 0.332 49 Y C 0.935 176.842 175.900 0.011 0.000 1.120 49 Y CA -0.644 57.461 58.100 0.007 0.000 1.416 49 Y CB 0.481 38.949 38.460 0.014 0.000 1.210 49 Y HN 0.103 nan 8.280 nan 0.000 0.528 50 Q N 4.673 124.563 119.800 0.150 0.000 2.256 50 Q HA 0.540 4.880 4.340 0.000 0.000 0.257 50 Q C -1.750 174.266 176.000 0.027 0.000 0.936 50 Q CA -0.762 55.094 55.803 0.088 0.000 0.903 50 Q CB 1.140 29.920 28.738 0.070 0.000 1.263 50 Q HN 0.723 nan 8.270 nan 0.000 0.440 51 L N 3.765 125.016 121.223 0.045 0.000 2.377 51 L HA 0.498 4.838 4.340 0.000 0.000 0.270 51 L C -0.785 176.155 176.870 0.117 0.000 0.991 51 L CA -0.356 54.444 54.840 -0.066 0.000 0.851 51 L CB 1.609 43.623 42.059 -0.076 0.000 1.218 51 L HN 0.859 nan 8.230 nan 0.000 0.420 52 S N 0.778 116.546 115.700 0.113 0.000 2.819 52 S HA 0.444 4.914 4.470 0.000 0.000 0.299 52 S C 0.791 175.562 174.600 0.285 0.000 1.192 52 S CA -0.542 57.816 58.200 0.264 0.000 0.847 52 S CB 1.388 64.691 63.200 0.173 0.000 1.224 52 S HN 0.119 nan 8.310 nan 0.000 0.537 53 V N 0.941 120.993 119.914 0.230 0.000 2.594 53 V HA -0.086 4.034 4.120 0.000 0.000 0.253 53 V C 1.587 177.728 176.094 0.078 0.000 1.069 53 V CA 1.792 64.169 62.300 0.129 0.000 1.082 53 V CB -1.249 30.626 31.823 0.088 0.000 0.680 53 V HN 0.799 nan 8.190 nan 0.000 0.469 54 N N 0.340 119.096 118.700 0.094 0.000 2.322 54 N HA 0.415 5.155 4.740 0.000 0.000 0.181 54 N C 0.452 176.006 175.510 0.073 0.000 1.088 54 N CA 0.978 54.067 53.050 0.064 0.000 0.885 54 N CB 1.207 39.722 38.487 0.048 0.000 1.013 54 N HN 0.592 nan 8.380 nan 0.000 0.472 55 A N 0.339 123.218 122.820 0.099 0.000 2.594 55 A HA 0.507 4.827 4.320 0.000 0.000 0.295 55 A C -1.484 176.102 177.584 0.003 0.000 1.071 55 A CA -0.700 51.371 52.037 0.058 0.000 0.685 55 A CB 1.615 20.627 19.000 0.020 0.000 1.285 55 A HN 0.035 nan 8.150 nan 0.000 0.405 56 N N 0.514 119.166 118.700 -0.079 0.000 2.648 56 N HA 0.149 4.889 4.740 0.000 0.000 0.261 56 N C 0.482 175.877 175.510 -0.191 0.000 1.138 56 N CA -0.430 52.466 53.050 -0.257 0.000 0.804 56 N CB 1.538 39.735 38.487 -0.485 0.000 1.237 56 N HN 0.693 nan 8.380 nan 0.000 0.532 57 R N 1.960 122.352 120.500 -0.181 0.000 2.117 57 R HA -0.085 4.255 4.340 0.000 0.000 0.243 57 R C 1.493 177.627 176.300 -0.276 0.000 1.143 57 R CA 2.157 58.105 56.100 -0.254 0.000 0.968 57 R CB -0.836 29.251 30.300 -0.355 0.000 0.863 57 R HN 0.695 nan 8.270 nan 0.000 0.444 58 C N -0.362 118.820 119.300 -0.197 0.000 2.429 58 C HA 0.001 4.461 4.460 0.000 0.000 0.277 58 C C 2.414 177.385 174.990 -0.032 0.000 1.262 58 C CA 0.301 59.271 59.018 -0.080 0.000 1.733 58 C CB -1.170 26.537 27.740 -0.055 0.000 2.010 58 C HN 0.434 nan 8.230 nan 0.000 0.483 59 L N 1.056 122.227 121.223 -0.086 0.000 2.633 59 L HA -0.090 4.250 4.340 0.000 0.000 0.235 59 L C 2.526 179.365 176.870 -0.051 0.000 1.163 59 L CA 0.981 55.795 54.840 -0.043 0.000 0.859 59 L CB -0.658 41.371 42.059 -0.051 0.000 0.973 59 L HN 0.505 nan 8.230 nan 0.000 0.451 60 E N -1.044 119.098 120.200 -0.097 0.000 2.216 60 E HA -0.127 4.223 4.350 0.000 0.000 0.192 60 E C 1.963 178.486 176.600 -0.129 0.000 0.988 60 E CA 1.030 57.363 56.400 -0.112 0.000 0.834 60 E CB 0.155 29.766 29.700 -0.149 0.000 0.772 60 E HN 0.572 nan 8.360 nan 0.000 0.479 61 C N -0.494 118.706 119.300 -0.165 0.000 2.464 61 C HA 0.110 4.570 4.460 0.000 0.000 0.348 61 C C 1.031 175.827 174.990 -0.324 0.000 1.367 61 C CA -0.363 58.495 59.018 -0.266 0.000 2.012 61 C CB -0.273 27.243 27.740 -0.373 0.000 2.434 61 C HN 0.327 nan 8.230 nan 0.000 0.536 62 H N 3.263 122.287 119.070 -0.076 0.000 3.014 62 H HA 0.357 4.913 4.556 0.000 0.000 0.266 62 H C 0.205 175.514 175.328 -0.033 0.000 1.455 62 H CA 0.581 56.590 56.048 -0.065 0.000 1.402 62 H CB -0.079 29.630 29.762 -0.089 0.000 1.626 62 H HN 0.654 nan 8.280 nan 0.000 0.520 63 R N 1.172 121.700 120.500 0.047 0.000 2.781 63 R HA 0.622 4.962 4.340 0.000 0.000 0.268 63 R C -0.989 175.350 176.300 0.066 0.000 1.047 63 R CA -1.133 55.021 56.100 0.090 0.000 0.925 63 R CB 2.194 32.521 30.300 0.046 0.000 1.246 63 R HN 0.172 nan 8.270 nan 0.000 0.456 64 R N -0.070 120.501 120.500 0.118 0.000 2.599 64 R HA 0.409 4.749 4.340 0.000 0.000 0.295 64 R C -0.858 175.327 176.300 -0.192 0.000 0.963 64 R CA -0.635 55.432 56.100 -0.055 0.000 0.883 64 R CB 2.052 32.337 30.300 -0.025 0.000 1.171 64 R HN 0.762 nan 8.270 nan 0.000 0.450 65 Q N 2.099 121.701 119.800 -0.329 0.000 2.230 65 Q HA 0.406 4.746 4.340 0.000 0.000 0.253 65 Q C -1.014 174.682 176.000 -0.507 0.000 0.919 65 Q CA -0.102 55.542 55.803 -0.266 0.000 0.908 65 Q CB 0.972 29.627 28.738 -0.138 0.000 1.245 65 Q HN 0.745 nan 8.270 nan 0.000 0.437 66 Y N 0.283 120.607 120.300 0.040 0.000 2.420 66 Y HA 0.290 4.840 4.550 -0.000 0.000 0.099 66 Y C 1.862 177.776 175.900 0.024 0.000 1.023 66 Y CA 0.473 58.596 58.100 0.037 0.000 1.758 66 Y CB 0.055 38.548 38.460 0.055 0.000 1.102 66 Y HN 1.007 nan 8.280 nan 0.000 0.246 67 S N 0.779 116.613 115.700 0.223 0.000 3.246 67 S HA -0.207 4.263 4.470 0.000 0.000 0.397 67 S C 1.159 175.807 174.600 0.080 0.000 0.944 67 S CA 1.246 59.515 58.200 0.115 0.000 1.198 67 S CB -2.027 61.220 63.200 0.079 0.000 0.874 67 S HN 1.875 nan 8.310 nan 0.000 0.459 68 G N -0.767 108.089 108.800 0.093 0.000 2.253 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 68 G C 0.068 174.988 174.900 0.034 0.000 0.998 68 G CA 0.227 45.362 45.100 0.059 0.000 0.621 68 G HN 1.002 nan 8.290 nan 0.000 0.524 69 L N 0.624 121.860 121.223 0.022 0.000 2.439 69 L HA 0.675 5.015 4.340 0.000 0.000 0.261 69 L C 0.438 177.287 176.870 -0.034 0.000 1.153 69 L CA -1.108 53.728 54.840 -0.006 0.000 0.808 69 L CB 1.551 43.604 42.059 -0.011 0.000 1.126 69 L HN -0.046 nan 8.230 nan 0.000 0.460 70 V N 1.172 121.062 119.914 -0.039 0.000 2.378 70 V HA 0.792 4.912 4.120 0.000 0.000 0.288 70 V C 0.019 176.077 176.094 -0.061 0.000 1.016 70 V CA -0.356 61.911 62.300 -0.055 0.000 0.840 70 V CB 1.094 32.895 31.823 -0.037 0.000 0.994 70 V HN 0.902 nan 8.190 nan 0.000 0.431 71 A N 3.686 126.455 122.820 -0.085 0.000 2.532 71 A HA 0.988 5.308 4.320 0.000 0.000 0.290 71 A C -0.148 177.386 177.584 -0.084 0.000 1.143 71 A CA -0.404 51.587 52.037 -0.078 0.000 0.728 71 A CB 1.611 20.561 19.000 -0.083 0.000 1.317 71 A HN 1.333 nan 8.150 nan 0.000 0.414 72 A N 1.905 124.683 122.820 -0.071 0.000 2.409 72 A HA 0.617 4.937 4.320 0.000 0.000 0.262 72 A C -2.067 175.472 177.584 -0.075 0.000 1.113 72 A CA -1.132 50.866 52.037 -0.065 0.000 0.790 72 A CB -0.644 18.325 19.000 -0.052 0.000 1.046 72 A HN 0.586 nan 8.150 nan 0.000 0.496 73 P HA 0.130 nan 4.420 nan 0.000 0.268 73 P C -0.075 177.201 177.300 -0.039 0.000 1.204 73 P CA 0.044 63.103 63.100 -0.069 0.000 0.768 73 P CB 0.808 32.468 31.700 -0.067 0.000 0.842 74 M N 1.963 121.551 119.600 -0.021 0.000 2.306 74 M HA 0.241 4.721 4.480 0.000 0.000 0.292 74 M C 0.382 176.761 176.300 0.132 0.000 1.018 74 M CA 0.233 55.555 55.300 0.037 0.000 1.007 74 M CB -0.132 32.426 32.600 -0.071 0.000 1.510 74 M HN 0.328 nan 8.290 nan 0.000 0.537 75 I N -1.617 118.970 120.570 0.027 0.000 2.841 75 I HA 0.427 4.597 4.170 0.000 0.000 0.298 75 I C -0.016 176.059 176.117 -0.069 0.000 1.304 75 I CA -1.033 60.218 61.300 -0.081 0.000 1.019 75 I CB 1.833 39.784 38.000 -0.083 0.000 1.282 75 I HN -0.046 nan 8.210 nan 0.000 0.432 76 S N 3.315 118.981 115.700 -0.056 0.000 2.565 76 S HA 0.444 4.914 4.470 0.000 0.000 0.276 76 S C 0.733 175.338 174.600 0.008 0.000 1.326 76 S CA -0.629 57.587 58.200 0.026 0.000 1.045 76 S CB 1.432 64.715 63.200 0.139 0.000 0.918 76 S HN 0.727 nan 8.310 nan 0.000 0.505 77 I N 1.958 122.427 120.570 -0.169 0.000 3.083 77 I HA -0.153 4.017 4.170 0.000 0.000 0.273 77 I C 2.275 178.329 176.117 -0.105 0.000 1.297 77 I CA 0.982 62.020 61.300 -0.435 0.000 1.452 77 I CB -0.456 37.286 38.000 -0.431 0.000 1.078 77 I HN 0.970 nan 8.210 nan 0.000 0.484 78 T N -3.605 110.992 114.554 0.072 0.000 3.035 78 T HA -0.174 4.176 4.350 0.000 0.000 0.268 78 T C 1.437 176.218 174.700 0.134 0.000 1.109 78 T CA 1.005 63.157 62.100 0.086 0.000 1.119 78 T CB -0.501 68.395 68.868 0.047 0.000 0.900 78 T HN 0.371 nan 8.240 nan 0.000 0.503 79 H N -0.509 118.667 119.070 0.177 0.000 2.547 79 H HA 0.362 4.918 4.556 0.000 0.000 0.266 79 H C 0.987 176.574 175.328 0.430 0.000 0.988 79 H CA 0.013 56.223 56.048 0.270 0.000 1.147 79 H CB -0.446 29.479 29.762 0.271 0.000 1.365 79 H HN 0.509 nan 8.280 nan 0.000 0.589 80 F N 0.411 120.455 119.950 0.155 0.000 2.746 80 F HA 0.094 4.621 4.527 0.000 0.000 0.297 80 F C 0.654 176.493 175.800 0.065 0.000 1.113 80 F CA -0.450 57.613 58.000 0.105 0.000 1.367 80 F CB 0.456 39.512 39.000 0.093 0.000 1.111 80 F HN 0.110 nan 8.300 nan 0.000 0.590 81 Q N 1.903 121.844 119.800 0.235 0.000 2.293 81 Q HA 0.152 4.492 4.340 0.000 0.000 0.251 81 Q C -0.771 175.285 176.000 0.093 0.000 0.930 81 Q CA -0.681 55.201 55.803 0.132 0.000 0.893 81 Q CB 0.910 29.700 28.738 0.087 0.000 1.215 81 Q HN 0.132 nan 8.270 nan 0.000 0.425 82 D N 0.993 121.434 120.400 0.067 0.000 2.387 82 D HA 0.157 4.797 4.640 0.000 0.000 0.255 82 D C -0.259 176.063 176.300 0.036 0.000 1.081 82 D CA -0.902 53.127 54.000 0.047 0.000 0.994 82 D CB 0.746 41.566 40.800 0.034 0.000 1.127 82 D HN 0.350 nan 8.370 nan 0.000 0.513 83 R N -0.222 120.295 120.500 0.029 0.000 2.566 83 R HA -0.061 4.279 4.340 0.000 0.000 0.273 83 R C -0.192 176.120 176.300 0.020 0.000 0.981 83 R CA 0.916 57.029 56.100 0.022 0.000 1.091 83 R CB -0.008 30.303 30.300 0.018 0.000 0.924 83 R HN 0.645 nan 8.270 nan 0.000 0.411 84 E N 0.969 121.180 120.200 0.017 0.000 4.342 84 E HA -0.161 4.190 4.350 0.000 0.000 0.384 84 E C 0.651 177.263 176.600 0.020 0.000 0.603 84 E CA 0.818 57.228 56.400 0.016 0.000 1.479 84 E CB -1.412 28.297 29.700 0.015 0.000 1.846 84 E HN 1.051 nan 8.360 nan 0.000 0.361 85 G N -0.255 108.560 108.800 0.024 0.000 2.196 85 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 85 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 85 G C 0.235 175.157 174.900 0.037 0.000 0.975 85 G CA 0.833 45.950 45.100 0.029 0.000 0.648 85 G HN 0.214 nan 8.290 nan 0.000 0.538 86 Q N -0.368 119.453 119.800 0.035 0.000 2.361 86 Q HA 0.326 4.666 4.340 0.000 0.000 0.276 86 Q C 0.615 176.651 176.000 0.060 0.000 1.022 86 Q CA 0.272 56.098 55.803 0.039 0.000 0.898 86 Q CB 0.747 29.503 28.738 0.029 0.000 1.246 86 Q HN 0.559 nan 8.270 nan 0.000 0.410 87 M N 3.772 123.412 119.600 0.067 0.000 2.069 87 M HA 0.226 4.706 4.480 0.000 0.000 0.349 87 M C -0.796 175.572 176.300 0.112 0.000 1.194 87 M CA -0.365 55.002 55.300 0.110 0.000 1.081 87 M CB 0.288 32.950 32.600 0.104 0.000 1.500 87 M HN 0.510 nan 8.290 nan 0.000 0.438 88 L N 3.088 124.383 121.223 0.120 0.000 2.474 88 L HA 0.206 4.546 4.340 0.000 0.000 0.259 88 L C 1.187 178.099 176.870 0.070 0.000 1.232 88 L CA -0.015 54.859 54.840 0.056 0.000 0.821 88 L CB 0.587 42.649 42.059 0.006 0.000 1.108 88 L HN 0.808 nan 8.230 nan 0.000 0.495 89 A N 0.511 123.319 122.820 -0.021 0.000 2.310 89 A HA 0.200 4.520 4.320 0.000 0.000 0.230 89 A C -0.146 177.333 177.584 -0.176 0.000 1.294 89 A CA 0.453 52.463 52.037 -0.045 0.000 0.898 89 A CB -0.736 18.225 19.000 -0.065 0.000 0.917 89 A HN 0.744 nan 8.150 nan 0.000 0.491 90 D N -2.695 117.396 120.400 -0.516 0.000 2.997 90 D HA 0.032 4.672 4.640 0.000 0.000 0.276 90 D C -0.841 174.723 176.300 -1.227 0.000 1.141 90 D CA -0.432 52.948 54.000 -1.033 0.000 0.727 90 D CB 0.555 41.118 40.800 -0.395 0.000 1.306 90 D HN -0.050 nan 8.370 nan 0.000 0.439 91 V N 1.755 120.983 119.914 -1.142 0.000 2.726 91 V HA 0.170 4.290 4.120 0.000 0.000 0.304 91 V C 1.003 177.010 176.094 -0.144 0.000 1.115 91 V CA 1.036 63.106 62.300 -0.384 0.000 1.264 91 V CB 0.134 31.918 31.823 -0.067 0.000 0.867 91 V HN 0.566 nan 8.190 nan 0.000 0.498 92 S N 5.646 121.354 115.700 0.012 0.000 2.610 92 S HA 0.386 4.856 4.470 0.000 0.000 0.273 92 S C -1.616 173.029 174.600 0.074 0.000 1.274 92 S CA -1.272 56.945 58.200 0.028 0.000 1.023 92 S CB 1.490 64.723 63.200 0.055 0.000 0.962 92 S HN 0.524 nan 8.310 nan 0.000 0.523 93 P HA -0.105 nan 4.420 nan 0.000 0.218 93 P C 0.322 177.698 177.300 0.127 0.000 1.148 93 P CA 1.040 64.167 63.100 0.044 0.000 0.822 93 P CB -0.031 31.646 31.700 -0.038 0.000 0.784 94 R N -0.126 120.438 120.500 0.106 0.000 2.490 94 R HA 0.246 4.586 4.340 0.000 0.000 0.280 94 R C 0.278 176.670 176.300 0.154 0.000 1.077 94 R CA -0.130 56.044 56.100 0.124 0.000 1.065 94 R CB 0.402 30.750 30.300 0.079 0.000 1.003 94 R HN -0.038 nan 8.270 nan 0.000 0.470 95 R N 0.430 121.040 120.500 0.183 0.000 2.977 95 R HA -0.234 4.106 4.340 0.000 0.000 0.441 95 R C 1.059 177.489 176.300 0.218 0.000 0.457 95 R CA 1.435 57.654 56.100 0.197 0.000 1.432 95 R CB -2.293 28.133 30.300 0.210 0.000 2.015 95 R HN 0.869 nan 8.270 nan 0.000 0.316 96 Y N 1.288 121.627 120.300 0.066 0.000 2.081 96 Y HA -0.068 4.482 4.550 0.000 0.000 0.280 96 Y C 1.018 176.816 175.900 -0.169 0.000 1.163 96 Y CA 2.003 60.058 58.100 -0.076 0.000 1.135 96 Y CB -0.201 38.173 38.460 -0.144 0.000 0.970 96 Y HN 0.040 nan 8.280 nan 0.000 0.498 97 F N 0.723 120.757 119.950 0.139 0.000 2.464 97 F HA 0.108 4.635 4.527 -0.000 0.000 0.353 97 F C 1.312 177.138 175.800 0.043 0.000 1.191 97 F CA -0.562 57.460 58.000 0.037 0.000 1.147 97 F CB -0.114 38.945 39.000 0.100 0.000 1.294 97 F HN 0.185 nan 8.300 nan 0.000 0.583 98 C N -1.030 118.321 119.300 0.086 0.000 2.446 98 C HA -0.175 4.285 4.460 0.000 0.000 0.277 98 C C 2.761 177.850 174.990 0.165 0.000 1.275 98 C CA 1.134 60.241 59.018 0.148 0.000 1.727 98 C CB -1.604 26.194 27.740 0.097 0.000 2.010 98 C HN 0.833 nan 8.230 nan 0.000 0.486 99 T N 0.878 115.522 114.554 0.150 0.000 2.946 99 T HA -0.154 4.196 4.350 0.000 0.000 0.270 99 T C 1.692 176.452 174.700 0.101 0.000 1.129 99 T CA 1.596 63.774 62.100 0.130 0.000 1.103 99 T CB -0.489 68.458 68.868 0.132 0.000 0.839 99 T HN 0.673 nan 8.240 nan 0.000 0.544 100 A N -0.114 122.772 122.820 0.111 0.000 2.014 100 A HA 0.140 4.460 4.320 0.000 0.000 0.218 100 A C 2.480 180.069 177.584 0.008 0.000 1.163 100 A CA 1.087 53.161 52.037 0.063 0.000 0.652 100 A CB -0.697 18.353 19.000 0.084 0.000 0.808 100 A HN 0.713 nan 8.150 nan 0.000 0.449 101 C N -2.122 117.161 119.300 -0.028 0.000 2.937 101 C HA 0.303 4.763 4.460 0.000 0.000 0.426 101 C C 0.514 175.345 174.990 -0.265 0.000 1.321 101 C CA -0.642 58.277 59.018 -0.166 0.000 2.082 101 C CB -0.566 27.018 27.740 -0.260 0.000 2.834 101 C HN 0.524 nan 8.230 nan 0.000 0.593 102 H N 0.988 120.068 119.070 0.016 0.000 2.552 102 H HA 0.534 5.090 4.556 0.000 0.000 0.311 102 H C -0.668 174.650 175.328 -0.017 0.000 1.071 102 H CA 0.370 56.411 56.048 -0.012 0.000 1.307 102 H CB 1.317 31.061 29.762 -0.031 0.000 1.416 102 H HN 0.037 nan 8.280 nan 0.000 0.464 103 V N 6.864 126.827 119.914 0.081 0.000 2.581 103 V HA 0.274 4.394 4.120 0.000 0.000 0.303 103 V C -1.841 174.257 176.094 0.007 0.000 1.041 103 V CA -1.626 60.694 62.300 0.033 0.000 0.907 103 V CB 2.577 34.404 31.823 0.007 0.000 0.994 103 V HN 0.668 nan 8.190 nan 0.000 0.442 104 P HA 0.413 nan 4.420 nan 0.000 0.284 104 P C -1.442 175.844 177.300 -0.024 0.000 1.292 104 P CA -0.597 62.482 63.100 -0.035 0.000 0.800 104 P CB 1.422 33.104 31.700 -0.030 0.000 1.188 105 Q N -1.193 118.590 119.800 -0.027 0.000 2.456 105 Q HA 0.490 4.830 4.340 0.000 0.000 0.284 105 Q C -0.368 175.623 176.000 -0.014 0.000 1.061 105 Q CA -0.669 55.123 55.803 -0.018 0.000 0.799 105 Q CB 2.345 31.072 28.738 -0.018 0.000 1.445 105 Q HN 0.536 nan 8.270 nan 0.000 0.411 106 T N -1.895 112.653 114.554 -0.010 0.000 2.927 106 T HA 0.385 4.735 4.350 0.000 0.000 0.286 106 T C -0.221 174.476 174.700 -0.005 0.000 1.040 106 T CA -0.872 61.223 62.100 -0.007 0.000 1.010 106 T CB 1.072 69.937 68.868 -0.006 0.000 1.177 106 T HN 0.582 nan 8.240 nan 0.000 0.546 107 N N 0.557 119.255 118.700 -0.003 0.000 2.482 107 N HA 0.485 5.225 4.740 0.000 0.000 0.242 107 N C -0.889 174.620 175.510 -0.001 0.000 1.100 107 N CA -0.414 52.635 53.050 -0.002 0.000 0.946 107 N CB -0.077 38.409 38.487 -0.001 0.000 1.227 107 N HN 0.976 nan 8.380 nan 0.000 0.508 108 A N 3.001 125.821 122.820 -0.000 0.000 2.427 108 A HA 0.371 4.691 4.320 0.000 0.000 0.298 108 A C -0.746 176.839 177.584 0.003 0.000 1.036 108 A CA -0.764 51.273 52.037 0.001 0.000 0.701 108 A CB 1.218 20.218 19.000 -0.000 0.000 1.250 108 A HN 0.652 nan 8.150 nan 0.000 0.412 109 Q N 2.087 121.889 119.800 0.003 0.000 2.294 109 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 109 Q C -2.220 173.783 176.000 0.006 0.000 0.955 109 Q CA -1.634 54.172 55.803 0.005 0.000 0.936 109 Q CB 0.708 29.449 28.738 0.005 0.000 1.188 109 Q HN 0.458 nan 8.270 nan 0.000 0.420 110 P HA -0.072 nan 4.420 nan 0.000 0.262 110 P C -0.008 177.298 177.300 0.009 0.000 1.182 110 P CA 0.382 63.488 63.100 0.009 0.000 0.761 110 P CB 0.515 32.223 31.700 0.014 0.000 0.795 111 L N 1.846 123.074 121.223 0.008 0.000 2.551 111 L HA 0.067 4.407 4.340 0.000 0.000 0.228 111 L C 0.723 177.598 176.870 0.009 0.000 1.153 111 L CA 0.573 55.417 54.840 0.007 0.000 0.851 111 L CB -0.177 41.886 42.059 0.006 0.000 0.959 111 L HN 0.170 nan 8.230 nan 0.000 0.451 112 V N -1.145 118.776 119.914 0.012 0.000 2.950 112 V HA 0.151 4.271 4.120 0.000 0.000 0.295 112 V C -0.194 175.912 176.094 0.020 0.000 1.297 112 V CA -0.881 61.427 62.300 0.015 0.000 0.962 112 V CB 2.514 34.346 31.823 0.014 0.000 1.081 112 V HN 0.239 nan 8.190 nan 0.000 0.432 113 T N 1.180 115.747 114.554 0.022 0.000 2.918 113 T HA 0.283 4.633 4.350 0.000 0.000 0.302 113 T C -0.096 174.628 174.700 0.040 0.000 1.045 113 T CA -0.321 61.797 62.100 0.030 0.000 1.114 113 T CB 0.746 69.631 68.868 0.028 0.000 0.965 113 T HN 0.602 nan 8.240 nan 0.000 0.540 114 N N 1.573 120.307 118.700 0.056 0.000 2.444 114 N HA 0.128 4.868 4.740 0.000 0.000 0.262 114 N C -0.227 175.347 175.510 0.106 0.000 0.974 114 N CA -0.438 52.659 53.050 0.079 0.000 0.933 114 N CB 1.374 39.914 38.487 0.087 0.000 1.137 114 N HN 0.711 nan 8.380 nan 0.000 0.498 115 E N 2.855 123.111 120.200 0.093 0.000 2.330 115 E HA 0.011 4.361 4.350 0.000 0.000 0.210 115 E C -0.293 176.372 176.600 0.108 0.000 1.256 115 E CA -0.286 56.161 56.400 0.078 0.000 1.346 115 E CB -0.254 29.472 29.700 0.044 0.000 1.308 115 E HN 0.400 nan 8.360 nan 0.000 0.441 116 F N 2.400 122.364 119.950 0.023 0.000 2.529 116 F HA 0.100 4.627 4.527 0.000 0.000 0.365 116 F C 0.285 176.104 175.800 0.033 0.000 1.102 116 F CA -0.627 57.391 58.000 0.029 0.000 1.271 116 F CB 0.500 39.528 39.000 0.048 0.000 1.120 116 F HN -0.130 nan 8.300 nan 0.000 0.579 117 R N 4.012 124.048 120.500 -0.773 0.000 2.668 117 R HA 0.245 4.585 4.340 0.000 0.000 0.279 117 R C -1.149 174.623 176.300 -0.881 0.000 0.976 117 R CA -1.005 54.714 56.100 -0.636 0.000 0.978 117 R CB 1.110 31.229 30.300 -0.302 0.000 1.133 117 R HN 0.699 nan 8.270 nan 0.000 0.484 118 D N 1.024 121.155 120.400 -0.449 0.000 2.341 118 D HA 0.063 4.703 4.640 0.000 0.000 0.245 118 D C 1.527 177.739 176.300 -0.146 0.000 1.106 118 D CA -0.244 53.607 54.000 -0.248 0.000 0.905 118 D CB 0.936 41.675 40.800 -0.101 0.000 1.202 118 D HN 0.420 nan 8.370 nan 0.000 0.426 119 M N 1.533 121.106 119.600 -0.044 0.000 2.065 119 M HA -0.081 4.399 4.480 0.000 0.000 0.259 119 M C 0.262 176.550 176.300 -0.021 0.000 1.069 119 M CA 1.186 56.475 55.300 -0.017 0.000 1.110 119 M CB -0.656 31.966 32.600 0.037 0.000 1.328 119 M HN 0.211 nan 8.290 nan 0.000 0.405 120 L N 1.404 122.622 121.223 -0.009 0.000 2.312 120 L HA 0.295 4.635 4.340 0.000 0.000 0.281 120 L C 0.573 177.429 176.870 -0.024 0.000 1.070 120 L CA -0.192 54.642 54.840 -0.011 0.000 0.805 120 L CB 0.950 43.010 42.059 0.001 0.000 1.174 120 L HN 0.512 nan 8.230 nan 0.000 0.434 121 T N 0.384 114.922 114.554 -0.025 0.000 3.389 121 T HA -0.200 4.150 4.350 0.000 0.000 0.422 121 T C 0.042 174.712 174.700 -0.050 0.000 0.767 121 T CA -0.049 62.032 62.100 -0.031 0.000 2.199 121 T CB -2.078 66.776 68.868 -0.024 0.000 1.700 121 T HN 0.491 nan 8.240 nan 0.000 0.698 122 L N 1.569 122.757 121.223 -0.058 0.000 5.009 122 L HA 0.093 4.433 4.340 0.000 0.000 0.250 122 L C 1.573 178.393 176.870 -0.084 0.000 1.560 122 L CA 0.672 55.462 54.840 -0.085 0.000 0.930 122 L CB -0.539 41.478 42.059 -0.071 0.000 1.457 122 L HN 0.704 nan 8.230 nan 0.000 0.414 123 M N 1.323 120.875 119.600 -0.080 0.000 2.277 123 M HA 0.416 4.896 4.480 0.000 0.000 0.350 123 M C -2.375 173.873 176.300 -0.086 0.000 1.180 123 M CA -1.708 53.554 55.300 -0.063 0.000 1.103 123 M CB 1.627 34.203 32.600 -0.041 0.000 1.577 123 M HN -0.141 nan 8.290 nan 0.000 0.459 124 P HA 0.016 nan 4.420 nan 0.000 0.261 124 P C -0.970 176.308 177.300 -0.036 0.000 1.183 124 P CA 0.218 63.285 63.100 -0.055 0.000 0.761 124 P CB 0.198 31.890 31.700 -0.012 0.000 0.785 125 A N 3.751 126.546 122.820 -0.042 0.000 2.561 125 A HA 0.364 4.684 4.320 0.000 0.000 0.234 125 A C 0.556 178.177 177.584 0.061 0.000 1.055 125 A CA 0.694 52.749 52.037 0.030 0.000 0.756 125 A CB -0.366 18.731 19.000 0.161 0.000 0.986 125 A HN 0.549 nan 8.150 nan 0.000 0.505 126 S N 1.865 117.594 115.700 0.048 0.000 2.668 126 S HA 0.472 4.942 4.470 0.000 0.000 0.277 126 S C -0.040 174.581 174.600 0.035 0.000 1.170 126 S CA -0.805 57.419 58.200 0.040 0.000 0.994 126 S CB 1.214 64.428 63.200 0.024 0.000 1.051 126 S HN 0.686 nan 8.310 nan 0.000 0.484 127 N N 2.596 121.316 118.700 0.034 0.000 2.591 127 N HA 0.410 5.150 4.740 0.000 0.000 0.200 127 N C 0.752 176.270 175.510 0.014 0.000 1.040 127 N CA 1.147 54.210 53.050 0.023 0.000 0.911 127 N CB -0.078 38.422 38.487 0.020 0.000 1.259 127 N HN 1.054 nan 8.380 nan 0.000 0.438 128 E N 0.000 120.208 120.200 0.013 0.000 2.725 128 E HA 0.000 4.350 4.350 0.000 0.000 0.291 128 E CA 0.000 nan 56.400 nan 0.000 0.976 128 E CB 0.000 nan 29.700 nan 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440