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 2eql_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFSKcELAH KLKAQEMDGF GGYSLANWVc MAEYESNFNT RAFNGKNANG DATA SEQUENCE SSDYGLFQLN NKWWcKDNKR SSSNAcNIMc SKLLDENIDD DIScAKRVVR DATA SEQUENCE DPKGMSAWKA WVKHcKDKDL SEYLAScNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.480 176.600 -0.200 0.000 0.988 1 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 1 K CB 0.000 32.318 32.500 -0.304 0.000 1.064 2 V N 1.414 121.196 119.914 -0.220 0.000 2.540 2 V HA 0.531 4.654 4.120 0.004 0.000 0.302 2 V C -0.975 174.996 176.094 -0.206 0.000 1.035 2 V CA -0.693 61.545 62.300 -0.103 0.000 0.873 2 V CB 1.031 32.849 31.823 -0.009 0.000 0.992 2 V HN 0.587 nan 8.190 nan 0.000 0.428 3 F N 2.021 121.966 119.950 -0.009 0.000 2.377 3 F HA 0.559 5.088 4.527 0.003 0.000 0.328 3 F C 1.132 176.857 175.800 -0.124 0.000 1.094 3 F CA -0.136 57.799 58.000 -0.108 0.000 1.093 3 F CB 1.557 40.420 39.000 -0.229 0.000 1.214 3 F HN 0.597 nan 8.300 nan 0.000 0.518 4 S N 1.508 117.226 115.700 0.030 0.000 2.655 4 S HA 0.212 4.685 4.470 0.004 0.000 0.265 4 S C 1.233 175.624 174.600 -0.348 0.000 1.240 4 S CA -0.673 57.499 58.200 -0.047 0.000 0.986 4 S CB 1.158 64.336 63.200 -0.036 0.000 0.985 4 S HN 0.780 nan 8.310 nan 0.000 0.562 5 K N -0.243 119.933 120.400 -0.372 0.000 2.009 5 K HA -0.146 4.176 4.320 0.004 0.000 0.210 5 K C 2.078 178.442 176.600 -0.392 0.000 1.049 5 K CA 2.074 58.016 56.287 -0.576 0.000 0.929 5 K CB -0.876 31.533 32.500 -0.152 0.000 0.714 5 K HN 0.786 nan 8.250 nan 0.000 0.440 6 c N 1.296 119.758 118.600 -0.231 0.000 2.440 6 c HA 0.018 4.590 4.570 0.004 0.000 0.278 6 c C 2.454 176.455 174.090 -0.147 0.000 1.295 6 c CA 0.241 56.466 56.329 -0.174 0.000 1.738 6 c CB -0.745 41.674 42.510 -0.152 0.000 1.987 6 c HN 0.563 nan 8.230 nan 0.000 0.492 7 E N 0.711 120.845 120.200 -0.111 0.000 2.070 7 E HA -0.281 4.072 4.350 0.004 0.000 0.197 7 E C 2.040 178.652 176.600 0.019 0.000 1.004 7 E CA 1.571 57.980 56.400 0.015 0.000 0.805 7 E CB -0.350 29.428 29.700 0.130 0.000 0.744 7 E HN 0.665 nan 8.360 nan 0.000 0.451 8 L N 0.372 121.490 121.223 -0.175 0.000 2.109 8 L HA -0.043 4.299 4.340 0.004 0.000 0.207 8 L C 2.243 178.956 176.870 -0.262 0.000 1.086 8 L CA 1.837 56.412 54.840 -0.441 0.000 0.760 8 L CB -0.307 41.322 42.059 -0.717 0.000 0.910 8 L HN 0.003 nan 8.230 nan 0.000 0.437 9 A N -0.911 121.807 122.820 -0.170 0.000 1.883 9 A HA -0.296 4.027 4.320 0.004 0.000 0.217 9 A C 2.215 179.808 177.584 0.014 0.000 1.186 9 A CA 1.843 53.844 52.037 -0.059 0.000 0.624 9 A CB -1.124 17.849 19.000 -0.045 0.000 0.822 9 A HN 0.669 nan 8.150 nan 0.000 0.444 10 H N -0.096 118.925 119.070 -0.081 0.000 2.252 10 H HA -0.154 4.405 4.556 0.005 0.000 0.292 10 H C 2.037 177.324 175.328 -0.069 0.000 1.082 10 H CA 2.274 58.288 56.048 -0.056 0.000 1.229 10 H CB -0.222 29.517 29.762 -0.039 0.000 1.353 10 H HN 0.344 nan 8.280 nan 0.000 0.488 11 K N -0.424 119.984 120.400 0.014 0.000 2.147 11 K HA -0.061 4.262 4.320 0.004 0.000 0.205 11 K C 2.212 178.739 176.600 -0.121 0.000 1.049 11 K CA 0.659 56.898 56.287 -0.079 0.000 0.936 11 K CB -0.332 32.107 32.500 -0.102 0.000 0.722 11 K HN 0.134 nan 8.250 nan 0.000 0.446 12 L N 0.377 121.519 121.223 -0.135 0.000 2.209 12 L HA 0.043 4.386 4.340 0.004 0.000 0.207 12 L C 2.040 178.835 176.870 -0.124 0.000 1.094 12 L CA 1.385 56.133 54.840 -0.153 0.000 0.790 12 L CB -0.363 41.610 42.059 -0.144 0.000 0.932 12 L HN 0.081 nan 8.230 nan 0.000 0.447 13 K N -0.140 120.222 120.400 -0.063 0.000 2.057 13 K HA -0.172 4.150 4.320 0.004 0.000 0.207 13 K C 2.073 178.642 176.600 -0.051 0.000 1.049 13 K CA 1.277 57.544 56.287 -0.032 0.000 0.931 13 K CB -0.150 32.361 32.500 0.018 0.000 0.714 13 K HN 0.236 nan 8.250 nan 0.000 0.440 14 A N 1.010 123.789 122.820 -0.067 0.000 1.971 14 A HA -0.259 4.063 4.320 0.004 0.000 0.222 14 A C 1.811 179.346 177.584 -0.082 0.000 1.182 14 A CA 1.919 53.905 52.037 -0.085 0.000 0.649 14 A CB -0.474 18.459 19.000 -0.111 0.000 0.818 14 A HN 0.580 nan 8.150 nan 0.000 0.458 15 Q N -1.453 118.285 119.800 -0.103 0.000 2.220 15 Q HA 0.173 4.515 4.340 0.004 0.000 0.205 15 Q C -0.371 175.547 176.000 -0.136 0.000 0.865 15 Q CA 0.468 56.198 55.803 -0.123 0.000 0.960 15 Q CB 0.291 28.937 28.738 -0.152 0.000 1.097 15 Q HN 0.883 nan 8.270 nan 0.000 0.493 16 E N -2.264 117.880 120.200 -0.093 0.000 2.791 16 E HA -0.269 4.084 4.350 0.004 0.000 0.271 16 E C 0.444 177.009 176.600 -0.059 0.000 1.044 16 E CA 0.956 57.331 56.400 -0.041 0.000 0.814 16 E CB -1.669 28.047 29.700 0.027 0.000 1.400 16 E HN 0.257 nan 8.360 nan 0.000 0.423 17 M N 0.058 119.520 119.600 -0.231 0.000 2.394 17 M HA -0.034 4.449 4.480 0.004 0.000 0.264 17 M C 1.725 177.952 176.300 -0.122 0.000 1.073 17 M CA 1.778 56.819 55.300 -0.432 0.000 1.111 17 M CB -0.712 31.425 32.600 -0.771 0.000 1.401 17 M HN 0.306 nan 8.290 nan 0.000 0.448 18 D N 0.653 121.056 120.400 0.005 0.000 2.157 18 D HA -0.180 4.462 4.640 0.004 0.000 0.191 18 D C 1.747 178.158 176.300 0.186 0.000 1.004 18 D CA 2.052 56.122 54.000 0.117 0.000 0.854 18 D CB -0.255 40.588 40.800 0.072 0.000 0.936 18 D HN 0.397 nan 8.370 nan 0.000 0.446 19 G N -2.110 106.793 108.800 0.171 0.000 3.126 19 G HA2 0.067 4.029 3.960 0.004 0.000 0.224 19 G HA3 0.067 4.029 3.960 0.004 0.000 0.224 19 G C 0.195 175.230 174.900 0.226 0.000 1.142 19 G CA -0.582 44.620 45.100 0.170 0.000 0.759 19 G HN 0.215 nan 8.290 nan 0.000 0.550 20 F N 1.539 121.610 119.950 0.201 0.000 2.629 20 F HA 0.340 4.869 4.527 0.003 0.000 0.377 20 F C 1.605 177.693 175.800 0.480 0.000 1.101 20 F CA 1.628 59.766 58.000 0.230 0.000 1.301 20 F CB 0.883 39.881 39.000 -0.002 0.000 1.062 20 F HN 0.223 nan 8.300 nan 0.000 0.583 21 G N 3.026 111.729 108.800 -0.160 0.000 2.187 21 G HA2 -0.105 3.858 3.960 0.004 0.000 0.261 21 G HA3 -0.105 3.858 3.960 0.004 0.000 0.261 21 G C 0.957 175.798 174.900 -0.098 0.000 1.000 21 G CA 0.602 45.763 45.100 0.101 0.000 0.718 21 G HN 2.156 nan 8.290 nan 0.000 0.519 22 G N -2.484 106.211 108.800 -0.174 0.000 2.160 22 G HA2 -0.189 3.773 3.960 0.004 0.000 0.251 22 G HA3 -0.189 3.773 3.960 0.004 0.000 0.251 22 G C 0.079 174.724 174.900 -0.425 0.000 1.008 22 G CA 0.872 45.806 45.100 -0.278 0.000 0.724 22 G HN 1.387 nan 8.290 nan 0.000 0.514 23 Y N 0.573 120.927 120.300 0.090 0.000 2.485 23 Y HA 0.638 5.190 4.550 0.003 0.000 0.345 23 Y C 0.874 176.894 175.900 0.199 0.000 0.998 23 Y CA -0.428 57.701 58.100 0.048 0.000 1.059 23 Y CB 1.978 40.300 38.460 -0.231 0.000 1.234 23 Y HN 0.338 nan 8.280 nan 0.000 0.461 24 S N 1.547 117.423 115.700 0.292 0.000 2.681 24 S HA 0.323 4.796 4.470 0.004 0.000 0.270 24 S C 1.071 175.919 174.600 0.413 0.000 1.209 24 S CA -0.847 57.527 58.200 0.291 0.000 0.988 24 S CB 0.839 64.151 63.200 0.187 0.000 1.006 24 S HN 0.830 nan 8.310 nan 0.000 0.558 25 L N 0.666 122.096 121.223 0.345 0.000 2.013 25 L HA -0.204 4.138 4.340 0.004 0.000 0.212 25 L C 2.927 179.998 176.870 0.334 0.000 1.073 25 L CA 1.969 57.012 54.840 0.338 0.000 0.753 25 L CB -1.072 41.107 42.059 0.201 0.000 0.890 25 L HN 0.988 nan 8.230 nan 0.000 0.432 26 A N -0.220 122.764 122.820 0.274 0.000 1.958 26 A HA -0.293 4.030 4.320 0.004 0.000 0.221 26 A C 2.021 179.685 177.584 0.133 0.000 1.178 26 A CA 2.237 54.436 52.037 0.269 0.000 0.642 26 A CB -0.754 18.373 19.000 0.212 0.000 0.816 26 A HN 0.561 nan 8.150 nan 0.000 0.453 27 N N -1.209 117.569 118.700 0.130 0.000 2.058 27 N HA -0.192 4.550 4.740 0.004 0.000 0.191 27 N C 1.710 177.176 175.510 -0.073 0.000 1.037 27 N CA 1.730 54.812 53.050 0.054 0.000 0.848 27 N CB -0.389 38.097 38.487 -0.001 0.000 1.021 27 N HN 0.751 nan 8.380 nan 0.000 0.422 28 W N 1.393 122.694 121.300 0.001 0.000 2.333 28 W HA -0.137 4.525 4.660 0.004 0.000 0.316 28 W C 2.436 178.968 176.519 0.022 0.000 1.215 28 W CA 0.507 57.803 57.345 -0.081 0.000 1.278 28 W CB -0.833 28.596 29.460 -0.053 0.000 1.154 28 W HN -0.160 nan 8.180 nan 0.000 0.486 29 V N -0.543 119.570 119.914 0.332 0.000 2.407 29 V HA -0.346 3.776 4.120 0.004 0.000 0.248 29 V C 2.097 178.438 176.094 0.412 0.000 1.055 29 V CA 1.722 64.224 62.300 0.336 0.000 1.049 29 V CB -1.277 30.770 31.823 0.373 0.000 0.662 29 V HN 0.477 nan 8.190 nan 0.000 0.455 30 c N -0.268 118.490 118.600 0.263 0.000 2.457 30 c HA -0.101 4.471 4.570 0.004 0.000 0.278 30 c C 2.752 176.990 174.090 0.246 0.000 1.309 30 c CA 1.191 57.619 56.329 0.165 0.000 1.735 30 c CB -0.638 41.740 42.510 -0.220 0.000 1.992 30 c HN 0.596 nan 8.230 nan 0.000 0.493 31 M N 1.650 121.370 119.600 0.200 0.000 2.067 31 M HA -0.064 4.419 4.480 0.004 0.000 0.260 31 M C 2.388 178.725 176.300 0.062 0.000 1.069 31 M CA 2.583 57.951 55.300 0.114 0.000 1.117 31 M CB -1.340 31.126 32.600 -0.223 0.000 1.334 31 M HN 0.426 nan 8.290 nan 0.000 0.407 32 A N 1.060 123.940 122.820 0.101 0.000 1.917 32 A HA -0.256 4.067 4.320 0.004 0.000 0.219 32 A C 1.856 179.456 177.584 0.027 0.000 1.182 32 A CA 2.359 54.459 52.037 0.105 0.000 0.633 32 A CB -1.006 18.104 19.000 0.182 0.000 0.819 32 A HN 0.826 nan 8.150 nan 0.000 0.448 33 E N -1.672 118.467 120.200 -0.102 0.000 2.028 33 E HA -0.221 4.131 4.350 0.004 0.000 0.191 33 E C 1.758 177.987 176.600 -0.618 0.000 0.988 33 E CA 1.432 57.325 56.400 -0.846 0.000 0.799 33 E CB -0.649 28.297 29.700 -1.257 0.000 0.755 33 E HN 0.638 nan 8.360 nan 0.000 0.447 34 Y N 1.106 121.284 120.300 -0.203 0.000 2.497 34 Y HA -0.020 4.530 4.550 0.001 0.000 0.292 34 Y C 2.118 177.962 175.900 -0.094 0.000 1.137 34 Y CA 0.982 58.964 58.100 -0.196 0.000 1.285 34 Y CB 0.092 38.439 38.460 -0.188 0.000 0.991 34 Y HN 0.074 nan 8.280 nan 0.000 0.556 35 E N -0.896 119.339 120.200 0.058 0.000 2.140 35 E HA -0.038 4.315 4.350 0.004 0.000 0.191 35 E C 1.879 178.481 176.600 0.003 0.000 0.973 35 E CA 1.292 57.740 56.400 0.079 0.000 0.829 35 E CB 0.037 29.797 29.700 0.099 0.000 0.781 35 E HN 0.439 nan 8.360 nan 0.000 0.466 36 S N -1.782 113.875 115.700 -0.071 0.000 2.684 36 S HA 0.134 4.606 4.470 0.004 0.000 0.268 36 S C 0.273 174.796 174.600 -0.127 0.000 1.075 36 S CA 0.161 58.304 58.200 -0.094 0.000 1.184 36 S CB 0.257 63.405 63.200 -0.088 0.000 1.129 36 S HN 0.101 nan 8.310 nan 0.000 0.630 37 N N 1.118 119.683 118.700 -0.226 0.000 2.780 37 N HA -0.165 4.578 4.740 0.004 0.000 0.248 37 N C -0.773 174.627 175.510 -0.182 0.000 1.102 37 N CA 0.775 53.618 53.050 -0.345 0.000 0.697 37 N CB -1.934 36.421 38.487 -0.219 0.000 1.028 37 N HN 0.450 nan 8.380 nan 0.000 0.554 38 F N -3.520 116.394 119.950 -0.060 0.000 3.057 38 F HA -0.273 4.256 4.527 0.004 0.000 0.287 38 F C 0.607 176.462 175.800 0.091 0.000 0.834 38 F CA 0.762 58.774 58.000 0.020 0.000 1.147 38 F CB -2.004 37.034 39.000 0.064 0.000 1.245 38 F HN 0.422 nan 8.300 nan 0.000 0.509 39 N N 0.254 119.034 118.700 0.134 0.000 2.284 39 N HA 0.440 5.182 4.740 0.004 0.000 0.300 39 N C 0.897 176.409 175.510 0.003 0.000 1.047 39 N CA 0.174 53.260 53.050 0.059 0.000 0.821 39 N CB 1.566 40.048 38.487 -0.008 0.000 1.337 39 N HN 0.082 nan 8.380 nan 0.000 0.482 40 T N 0.368 114.936 114.554 0.022 0.000 3.113 40 T HA 0.134 4.486 4.350 0.004 0.000 0.256 40 T C 1.075 175.766 174.700 -0.015 0.000 1.131 40 T CA 0.706 62.815 62.100 0.014 0.000 1.074 40 T CB -0.006 68.908 68.868 0.076 0.000 0.944 40 T HN 0.434 nan 8.240 nan 0.000 0.516 41 R N 1.198 121.680 120.500 -0.029 0.000 2.426 41 R HA 0.551 4.894 4.340 0.004 0.000 0.263 41 R C 0.533 176.591 176.300 -0.402 0.000 0.961 41 R CA -0.097 56.037 56.100 0.056 0.000 1.086 41 R CB 0.079 30.487 30.300 0.181 0.000 1.186 41 R HN 0.446 nan 8.270 nan 0.000 0.537 42 A N 0.767 123.233 122.820 -0.590 0.000 2.454 42 A HA 0.380 4.702 4.320 0.004 0.000 0.260 42 A C -0.769 176.122 177.584 -1.155 0.000 1.106 42 A CA 0.404 52.109 52.037 -0.554 0.000 0.780 42 A CB -0.047 18.758 19.000 -0.325 0.000 1.044 42 A HN 0.190 nan 8.150 nan 0.000 0.498 43 F N 1.549 121.468 119.950 -0.051 0.000 2.561 43 F HA 0.432 4.962 4.527 0.005 0.000 0.313 43 F C 0.172 175.915 175.800 -0.094 0.000 1.126 43 F CA -0.622 57.296 58.000 -0.136 0.000 0.918 43 F CB 2.256 41.134 39.000 -0.204 0.000 1.199 43 F HN 0.659 nan 8.300 nan 0.000 0.444 44 N N 1.498 120.216 118.700 0.030 0.000 2.480 44 N HA 0.509 5.251 4.740 0.004 0.000 0.289 44 N C -1.054 174.480 175.510 0.041 0.000 1.073 44 N CA -0.224 52.849 53.050 0.039 0.000 0.885 44 N CB 1.898 40.407 38.487 0.036 0.000 1.421 44 N HN 0.851 nan 8.380 nan 0.000 0.503 45 G N 2.776 111.598 108.800 0.038 0.000 2.372 45 G HA2 0.380 4.343 3.960 0.004 0.000 0.323 45 G HA3 0.380 4.343 3.960 0.004 0.000 0.323 45 G C -0.703 174.222 174.900 0.043 0.000 1.152 45 G CA -0.487 44.637 45.100 0.039 0.000 0.906 45 G HN 0.506 nan 8.290 nan 0.000 0.460 46 K N 2.080 122.510 120.400 0.050 0.000 2.664 46 K HA 0.179 4.501 4.320 0.004 0.000 0.234 46 K C -0.830 175.797 176.600 0.045 0.000 0.980 46 K CA -0.679 55.635 56.287 0.045 0.000 0.996 46 K CB 1.390 33.919 32.500 0.049 0.000 1.190 46 K HN 0.528 nan 8.250 nan 0.000 0.479 47 N N 2.423 121.146 118.700 0.038 0.000 2.892 47 N HA 0.022 4.764 4.740 0.004 0.000 0.300 47 N C 0.669 176.198 175.510 0.032 0.000 1.211 47 N CA -0.001 53.071 53.050 0.036 0.000 1.158 47 N CB 0.358 38.863 38.487 0.030 0.000 1.455 47 N HN 0.678 nan 8.380 nan 0.000 0.524 48 A N 2.344 125.185 122.820 0.035 0.000 1.929 48 A HA -0.084 4.238 4.320 0.004 0.000 0.216 48 A C 0.330 177.931 177.584 0.028 0.000 1.176 48 A CA 1.106 53.162 52.037 0.031 0.000 0.628 48 A CB -0.022 18.998 19.000 0.034 0.000 0.816 48 A HN 0.741 nan 8.150 nan 0.000 0.444 49 N N -4.064 114.656 118.700 0.033 0.000 2.823 49 N HA 0.386 5.128 4.740 0.004 0.000 0.251 49 N C 0.219 175.754 175.510 0.042 0.000 1.392 49 N CA -0.092 52.978 53.050 0.033 0.000 0.864 49 N CB 0.335 38.841 38.487 0.032 0.000 1.481 49 N HN -0.001 nan 8.380 nan 0.000 0.508 50 G N -0.762 108.064 108.800 0.044 0.000 3.079 50 G HA2 -0.075 3.887 3.960 0.004 0.000 0.205 50 G HA3 -0.075 3.887 3.960 0.004 0.000 0.205 50 G C 0.153 175.100 174.900 0.079 0.000 1.203 50 G CA 0.125 45.258 45.100 0.056 0.000 0.929 50 G HN 0.574 nan 8.290 nan 0.000 0.498 51 S N 0.055 115.804 115.700 0.082 0.000 2.563 51 S HA 0.422 4.894 4.470 0.004 0.000 0.284 51 S C 0.453 175.123 174.600 0.118 0.000 1.331 51 S CA 0.477 58.742 58.200 0.109 0.000 1.047 51 S CB 0.396 63.655 63.200 0.098 0.000 0.859 51 S HN 0.779 nan 8.310 nan 0.000 0.514 52 S N 2.622 118.420 115.700 0.164 0.000 2.542 52 S HA 0.403 4.875 4.470 0.004 0.000 0.276 52 S C -2.290 172.438 174.600 0.215 0.000 1.148 52 S CA -1.187 57.096 58.200 0.139 0.000 0.886 52 S CB 1.220 64.468 63.200 0.080 0.000 1.109 52 S HN 0.530 nan 8.310 nan 0.000 0.458 53 D N 1.532 122.016 120.400 0.141 0.000 2.232 53 D HA 0.447 5.090 4.640 0.004 0.000 0.242 53 D C -1.186 175.194 176.300 0.134 0.000 1.093 53 D CA 0.160 54.281 54.000 0.200 0.000 0.845 53 D CB 0.557 41.446 40.800 0.148 0.000 1.124 53 D HN 0.508 nan 8.370 nan 0.000 0.467 54 Y N 0.896 121.352 120.300 0.260 0.000 2.335 54 Y HA 0.498 5.050 4.550 0.004 0.000 0.338 54 Y C 1.258 177.190 175.900 0.054 0.000 0.977 54 Y CA -0.203 58.073 58.100 0.294 0.000 1.114 54 Y CB 1.698 40.418 38.460 0.432 0.000 1.182 54 Y HN 0.648 nan 8.280 nan 0.000 0.463 55 G N 1.513 110.148 108.800 -0.276 0.000 2.725 55 G HA2 -0.294 3.668 3.960 0.004 0.000 0.220 55 G HA3 -0.294 3.668 3.960 0.004 0.000 0.220 55 G C 0.518 175.323 174.900 -0.158 0.000 1.357 55 G CA -0.190 44.788 45.100 -0.203 0.000 0.866 55 G HN 0.890 nan 8.290 nan 0.000 0.548 56 L N -1.150 119.976 121.223 -0.162 0.000 2.064 56 L HA -0.021 4.321 4.340 0.004 0.000 0.216 56 L C 2.383 179.076 176.870 -0.294 0.000 1.077 56 L CA 3.305 57.987 54.840 -0.263 0.000 0.766 56 L CB -0.375 41.428 42.059 -0.428 0.000 0.890 56 L HN 0.568 nan 8.230 nan 0.000 0.435 57 F N -1.076 118.887 119.950 0.023 0.000 2.749 57 F HA 0.234 4.763 4.527 0.003 0.000 0.300 57 F C 0.815 176.726 175.800 0.186 0.000 1.103 57 F CA -0.549 57.458 58.000 0.012 0.000 1.342 57 F CB -0.219 38.807 39.000 0.044 0.000 1.098 57 F HN 0.024 nan 8.300 nan 0.000 0.586 58 Q N 0.989 120.963 119.800 0.289 0.000 2.459 58 Q HA -0.179 4.163 4.340 0.004 0.000 0.322 58 Q C -0.941 175.290 176.000 0.385 0.000 1.427 58 Q CA 0.261 56.233 55.803 0.282 0.000 0.861 58 Q CB -1.734 27.144 28.738 0.233 0.000 1.137 58 Q HN 0.183 nan 8.270 nan 0.000 0.394 59 L N 1.490 122.954 121.223 0.401 0.000 2.313 59 L HA 0.254 4.597 4.340 0.004 0.000 0.282 59 L C 1.032 178.153 176.870 0.418 0.000 1.092 59 L CA 0.117 55.169 54.840 0.353 0.000 0.831 59 L CB 0.780 43.029 42.059 0.316 0.000 1.159 59 L HN 0.252 nan 8.230 nan 0.000 0.442 60 N N 2.519 121.467 118.700 0.413 0.000 2.529 60 N HA -0.011 4.731 4.740 0.004 0.000 0.278 60 N C 0.888 176.644 175.510 0.410 0.000 1.146 60 N CA -0.328 52.964 53.050 0.402 0.000 0.980 60 N CB 1.087 39.756 38.487 0.304 0.000 1.124 60 N HN 0.612 nan 8.380 nan 0.000 0.458 61 N N 4.427 123.345 118.700 0.363 0.000 2.309 61 N HA -0.174 4.568 4.740 0.004 0.000 0.182 61 N C 0.801 176.418 175.510 0.179 0.000 1.018 61 N CA 1.324 54.535 53.050 0.268 0.000 0.876 61 N CB -0.207 38.453 38.487 0.289 0.000 0.972 61 N HN 0.565 nan 8.380 nan 0.000 0.434 62 K N -1.060 119.434 120.400 0.157 0.000 2.152 62 K HA -0.137 4.185 4.320 0.004 0.000 0.206 62 K C 1.417 178.037 176.600 0.033 0.000 1.048 62 K CA 1.331 57.669 56.287 0.085 0.000 0.933 62 K CB -0.112 32.443 32.500 0.091 0.000 0.721 62 K HN 0.333 nan 8.250 nan 0.000 0.447 63 W N -1.171 119.964 121.300 -0.276 0.000 3.063 63 W HA 0.108 4.771 4.660 0.005 0.000 0.246 63 W C 0.384 176.547 176.519 -0.593 0.000 1.145 63 W CA -0.005 56.968 57.345 -0.620 0.000 1.510 63 W CB -0.133 28.701 29.460 -1.043 0.000 0.904 63 W HN -0.011 nan 8.180 nan 0.000 0.679 64 W N 0.831 122.318 121.300 0.312 0.000 3.013 64 W HA 0.195 4.857 4.660 0.004 0.000 0.280 64 W C 0.559 177.152 176.519 0.123 0.000 1.249 64 W CA 0.608 58.078 57.345 0.209 0.000 1.577 64 W CB -0.168 29.366 29.460 0.123 0.000 1.057 64 W HN -0.254 nan 8.180 nan 0.000 0.613 65 c N -1.107 117.648 118.600 0.259 0.000 3.239 65 c HA 0.584 5.156 4.570 0.004 0.000 0.317 65 c C -0.653 173.466 174.090 0.048 0.000 1.310 65 c CA -1.509 54.893 56.329 0.121 0.000 1.371 65 c CB 1.524 44.064 42.510 0.051 0.000 1.714 65 c HN -0.038 nan 8.230 nan 0.000 0.473 66 K N 2.127 122.533 120.400 0.009 0.000 2.234 66 K HA 0.562 4.884 4.320 0.004 0.000 0.277 66 K C -0.759 175.819 176.600 -0.038 0.000 1.038 66 K CA 0.363 56.646 56.287 -0.006 0.000 0.888 66 K CB 1.164 33.664 32.500 -0.000 0.000 1.091 66 K HN 1.029 nan 8.250 nan 0.000 0.467 67 D N 1.111 121.501 120.400 -0.017 0.000 2.744 67 D HA 0.130 4.772 4.640 0.004 0.000 0.304 67 D C 0.229 176.543 176.300 0.024 0.000 1.179 67 D CA -0.629 53.368 54.000 -0.005 0.000 1.024 67 D CB 0.160 40.975 40.800 0.025 0.000 1.453 67 D HN 0.257 nan 8.370 nan 0.000 0.529 68 N N -1.238 117.483 118.700 0.035 0.000 2.459 68 N HA -0.018 4.724 4.740 0.004 0.000 0.181 68 N C -0.255 175.277 175.510 0.037 0.000 1.046 68 N CA 0.539 53.606 53.050 0.030 0.000 0.904 68 N CB 0.075 38.578 38.487 0.027 0.000 0.964 68 N HN 0.266 nan 8.380 nan 0.000 0.444 69 K N 0.938 121.372 120.400 0.056 0.000 2.201 69 K HA 0.237 4.560 4.320 0.004 0.000 0.278 69 K C 0.534 177.161 176.600 0.045 0.000 1.027 69 K CA -0.551 55.767 56.287 0.052 0.000 0.909 69 K CB 1.935 34.474 32.500 0.066 0.000 1.062 69 K HN -0.167 nan 8.250 nan 0.000 0.465 70 R N 2.398 122.916 120.500 0.029 0.000 2.409 70 R HA -0.287 4.055 4.340 0.004 0.000 0.215 70 R C 0.009 176.318 176.300 0.015 0.000 0.981 70 R CA 2.501 58.611 56.100 0.018 0.000 0.691 70 R CB -1.472 28.838 30.300 0.017 0.000 0.897 70 R HN 0.641 nan 8.270 nan 0.000 0.353 71 S N 0.453 116.172 115.700 0.031 0.000 2.642 71 S HA 0.461 4.933 4.470 0.004 0.000 0.309 71 S C -1.105 173.530 174.600 0.059 0.000 1.125 71 S CA 0.068 58.290 58.200 0.036 0.000 1.055 71 S CB 0.332 63.560 63.200 0.047 0.000 1.157 71 S HN 0.578 nan 8.310 nan 0.000 0.513 72 S N 1.865 117.586 115.700 0.036 0.000 2.570 72 S HA 0.845 5.318 4.470 0.004 0.000 0.270 72 S C -0.426 174.171 174.600 -0.006 0.000 1.149 72 S CA -0.776 57.447 58.200 0.039 0.000 0.837 72 S CB 2.074 65.293 63.200 0.032 0.000 1.124 72 S HN 0.408 nan 8.310 nan 0.000 0.465 73 S N -0.082 115.610 115.700 -0.012 0.000 3.003 73 S HA 0.670 5.142 4.470 0.004 0.000 0.313 73 S C -1.846 172.740 174.600 -0.023 0.000 1.230 73 S CA -0.544 57.615 58.200 -0.068 0.000 0.977 73 S CB 1.281 64.369 63.200 -0.186 0.000 1.340 73 S HN 0.753 nan 8.310 nan 0.000 0.608 74 N N 0.393 119.078 118.700 -0.024 0.000 2.666 74 N HA 0.386 5.128 4.740 0.004 0.000 0.253 74 N C -0.016 175.552 175.510 0.096 0.000 1.621 74 N CA 0.387 53.466 53.050 0.048 0.000 0.785 74 N CB 0.765 39.272 38.487 0.033 0.000 1.332 74 N HN 0.517 nan 8.380 nan 0.000 0.514 75 A N -0.623 122.300 122.820 0.172 0.000 2.066 75 A HA -0.028 4.295 4.320 0.004 0.000 0.218 75 A C 1.957 179.716 177.584 0.292 0.000 1.157 75 A CA 0.938 53.123 52.037 0.247 0.000 0.670 75 A CB -0.233 18.994 19.000 0.379 0.000 0.804 75 A HN 0.564 nan 8.150 nan 0.000 0.453 76 c N -0.770 118.024 118.600 0.323 0.000 2.594 76 c HA 0.175 4.748 4.570 0.004 0.000 0.265 76 c C 1.128 175.304 174.090 0.143 0.000 1.351 76 c CA 0.341 56.812 56.329 0.237 0.000 1.744 76 c CB -1.873 40.790 42.510 0.254 0.000 1.890 76 c HN 0.774 nan 8.230 nan 0.000 0.551 77 N N 0.404 119.177 118.700 0.121 0.000 2.741 77 N HA -0.178 4.565 4.740 0.004 0.000 0.251 77 N C -0.184 175.362 175.510 0.060 0.000 1.112 77 N CA 0.640 53.735 53.050 0.075 0.000 0.750 77 N CB -1.156 37.367 38.487 0.060 0.000 1.119 77 N HN 0.682 nan 8.380 nan 0.000 0.561 78 I N -3.389 117.222 120.570 0.068 0.000 2.750 78 I HA 0.559 4.732 4.170 0.004 0.000 0.308 78 I C 0.453 176.579 176.117 0.016 0.000 1.016 78 I CA -1.117 60.209 61.300 0.044 0.000 1.098 78 I CB 1.022 39.054 38.000 0.055 0.000 1.279 78 I HN -0.241 nan 8.210 nan 0.000 0.454 79 M N 2.199 121.796 119.600 -0.005 0.000 2.185 79 M HA 0.177 4.659 4.480 0.004 0.000 0.357 79 M C 0.822 177.065 176.300 -0.096 0.000 1.260 79 M CA -0.433 54.844 55.300 -0.040 0.000 1.124 79 M CB 0.706 33.288 32.600 -0.030 0.000 1.600 79 M HN 0.887 nan 8.290 nan 0.000 0.467 80 c N 1.022 119.489 118.600 -0.220 0.000 2.398 80 c HA -0.172 4.400 4.570 0.004 0.000 0.282 80 c C 2.539 176.397 174.090 -0.386 0.000 1.275 80 c CA 1.490 57.508 56.329 -0.518 0.000 1.797 80 c CB -1.436 40.366 42.510 -1.181 0.000 1.991 80 c HN 0.977 nan 8.230 nan 0.000 0.505 81 S N 0.921 116.519 115.700 -0.171 0.000 2.447 81 S HA -0.145 4.327 4.470 0.004 0.000 0.233 81 S C 1.467 176.097 174.600 0.050 0.000 1.006 81 S CA 1.037 59.230 58.200 -0.012 0.000 0.957 81 S CB -0.453 62.743 63.200 -0.006 0.000 0.773 81 S HN 0.704 nan 8.310 nan 0.000 0.507 82 K N 1.061 121.479 120.400 0.029 0.000 2.362 82 K HA 0.162 4.485 4.320 0.004 0.000 0.200 82 K C 1.333 178.001 176.600 0.113 0.000 1.046 82 K CA 0.753 57.076 56.287 0.061 0.000 0.952 82 K CB -0.378 32.147 32.500 0.043 0.000 0.753 82 K HN 0.435 nan 8.250 nan 0.000 0.466 83 L N 0.329 121.648 121.223 0.160 0.000 2.591 83 L HA 0.047 4.389 4.340 0.004 0.000 0.228 83 L C 1.236 178.360 176.870 0.423 0.000 1.133 83 L CA 0.150 55.150 54.840 0.267 0.000 0.880 83 L CB 0.008 42.253 42.059 0.311 0.000 1.033 83 L HN 0.094 nan 8.230 nan 0.000 0.450 84 L N -0.756 120.720 121.223 0.422 0.000 2.592 84 L HA 0.123 4.466 4.340 0.004 0.000 0.227 84 L C 0.564 177.619 176.870 0.307 0.000 1.127 84 L CA 0.082 55.252 54.840 0.550 0.000 0.884 84 L CB -0.094 42.091 42.059 0.210 0.000 1.065 84 L HN 0.145 nan 8.230 nan 0.000 0.457 85 D N -0.953 119.571 120.400 0.207 0.000 2.478 85 D HA 0.069 4.712 4.640 0.004 0.000 0.263 85 D C 1.126 177.480 176.300 0.091 0.000 1.153 85 D CA -0.195 53.879 54.000 0.124 0.000 1.038 85 D CB 1.069 41.929 40.800 0.100 0.000 1.120 85 D HN -0.124 nan 8.370 nan 0.000 0.564 86 E N -0.249 119.982 120.200 0.052 0.000 2.170 86 E HA -0.053 4.300 4.350 0.004 0.000 0.191 86 E C 0.314 176.944 176.600 0.050 0.000 0.981 86 E CA 0.284 56.694 56.400 0.017 0.000 0.830 86 E CB -0.635 29.056 29.700 -0.015 0.000 0.775 86 E HN 0.374 nan 8.360 nan 0.000 0.470 87 N N 1.160 119.895 118.700 0.059 0.000 2.488 87 N HA 0.086 4.828 4.740 0.004 0.000 0.274 87 N C 0.497 176.057 175.510 0.083 0.000 1.111 87 N CA -0.131 52.959 53.050 0.067 0.000 0.974 87 N CB 0.526 39.041 38.487 0.046 0.000 1.089 87 N HN 0.045 nan 8.380 nan 0.000 0.465 88 I N -0.602 120.019 120.570 0.086 0.000 3.816 88 I HA 0.413 4.585 4.170 0.004 0.000 0.334 88 I C -0.200 175.947 176.117 0.049 0.000 1.551 88 I CA -0.430 60.907 61.300 0.062 0.000 1.153 88 I CB 0.432 38.442 38.000 0.018 0.000 1.197 88 I HN 0.320 nan 8.210 nan 0.000 0.439 89 D N 2.121 122.544 120.400 0.038 0.000 2.183 89 D HA -0.119 4.523 4.640 0.004 0.000 0.203 89 D C 1.213 177.529 176.300 0.027 0.000 0.969 89 D CA 1.370 55.379 54.000 0.015 0.000 0.842 89 D CB 0.092 40.894 40.800 0.004 0.000 0.957 89 D HN 0.555 nan 8.370 nan 0.000 0.484 90 D N 0.520 120.952 120.400 0.052 0.000 2.183 90 D HA -0.087 4.555 4.640 0.004 0.000 0.203 90 D C 1.286 177.640 176.300 0.090 0.000 0.969 90 D CA 0.744 54.780 54.000 0.059 0.000 0.842 90 D CB 0.004 40.845 40.800 0.068 0.000 0.957 90 D HN 0.134 nan 8.370 nan 0.000 0.484 91 D N 0.159 120.649 120.400 0.150 0.000 2.144 91 D HA -0.114 4.528 4.640 0.004 0.000 0.199 91 D C 1.757 178.244 176.300 0.313 0.000 0.984 91 D CA 0.492 54.678 54.000 0.310 0.000 0.834 91 D CB -0.034 40.946 40.800 0.300 0.000 0.955 91 D HN 0.137 nan 8.370 nan 0.000 0.465 92 I N 0.450 121.119 120.570 0.164 0.000 2.113 92 I HA -0.273 3.900 4.170 0.004 0.000 0.238 92 I C 2.202 178.191 176.117 -0.214 0.000 1.070 92 I CA 1.192 62.444 61.300 -0.080 0.000 1.332 92 I CB -0.135 37.806 38.000 -0.099 0.000 1.044 92 I HN -0.110 nan 8.210 nan 0.000 0.402 93 S N -0.840 114.787 115.700 -0.122 0.000 2.370 93 S HA -0.271 4.201 4.470 0.004 0.000 0.226 93 S C 2.138 176.670 174.600 -0.112 0.000 1.033 93 S CA 1.594 59.724 58.200 -0.117 0.000 1.011 93 S CB -0.761 62.414 63.200 -0.041 0.000 0.852 93 S HN 0.654 nan 8.310 nan 0.000 0.457 94 c N 1.472 120.028 118.600 -0.072 0.000 2.475 94 c HA 0.227 4.799 4.570 0.004 0.000 0.279 94 c C 2.940 176.885 174.090 -0.242 0.000 1.322 94 c CA 0.443 56.714 56.329 -0.097 0.000 1.734 94 c CB -1.480 41.033 42.510 0.004 0.000 2.005 94 c HN 0.598 nan 8.230 nan 0.000 0.495 95 A N 0.544 123.185 122.820 -0.298 0.000 1.883 95 A HA -0.219 4.103 4.320 0.004 0.000 0.217 95 A C 2.196 179.665 177.584 -0.192 0.000 1.186 95 A CA 1.928 53.779 52.037 -0.310 0.000 0.624 95 A CB -0.643 17.818 19.000 -0.899 0.000 0.822 95 A HN 0.731 nan 8.150 nan 0.000 0.444 96 K N -1.035 119.149 120.400 -0.360 0.000 2.074 96 K HA -0.212 4.110 4.320 0.004 0.000 0.209 96 K C 2.366 179.000 176.600 0.058 0.000 1.048 96 K CA 1.831 57.946 56.287 -0.288 0.000 0.926 96 K CB -0.167 32.016 32.500 -0.527 0.000 0.713 96 K HN 0.504 nan 8.250 nan 0.000 0.444 97 R N 0.622 121.099 120.500 -0.038 0.000 2.119 97 R HA -0.059 4.284 4.340 0.004 0.000 0.222 97 R C 2.004 178.238 176.300 -0.111 0.000 1.088 97 R CA 0.637 56.743 56.100 0.010 0.000 0.984 97 R CB 0.108 30.436 30.300 0.048 0.000 0.884 97 R HN -0.042 nan 8.270 nan 0.000 0.447 98 V N 0.715 120.404 119.914 -0.374 0.000 2.244 98 V HA -0.217 3.906 4.120 0.004 0.000 0.244 98 V C 2.311 178.258 176.094 -0.246 0.000 1.042 98 V CA 1.786 63.698 62.300 -0.646 0.000 1.006 98 V CB -0.276 30.974 31.823 -0.955 0.000 0.641 98 V HN 0.356 nan 8.190 nan 0.000 0.446 99 V N -0.653 119.262 119.914 0.002 0.000 2.794 99 V HA -0.239 3.883 4.120 0.004 0.000 0.260 99 V C 2.098 178.264 176.094 0.119 0.000 1.103 99 V CA 1.753 64.123 62.300 0.115 0.000 1.125 99 V CB -1.248 30.812 31.823 0.395 0.000 0.702 99 V HN 0.460 nan 8.190 nan 0.000 0.494 100 R N 0.267 120.833 120.500 0.110 0.000 2.319 100 R HA 0.150 4.492 4.340 0.004 0.000 0.204 100 R C 0.164 176.508 176.300 0.074 0.000 0.954 100 R CA -0.018 56.141 56.100 0.098 0.000 1.066 100 R CB -0.081 30.294 30.300 0.125 0.000 0.991 100 R HN 0.568 nan 8.270 nan 0.000 0.486 101 D N -0.182 120.242 120.400 0.041 0.000 2.340 101 D HA 0.130 4.773 4.640 0.004 0.000 0.251 101 D C -1.540 174.774 176.300 0.022 0.000 1.080 101 D CA -2.091 51.935 54.000 0.044 0.000 0.971 101 D CB 1.362 42.171 40.800 0.015 0.000 1.137 101 D HN -0.249 nan 8.370 nan 0.000 0.475 102 P HA -0.137 nan 4.420 nan 0.000 0.217 102 P C 0.998 178.304 177.300 0.010 0.000 1.148 102 P CA 1.303 64.418 63.100 0.026 0.000 0.834 102 P CB 0.358 32.079 31.700 0.035 0.000 0.783 103 K N -1.113 119.272 120.400 -0.025 0.000 2.283 103 K HA 0.021 4.343 4.320 0.004 0.000 0.202 103 K C 1.504 178.078 176.600 -0.042 0.000 1.048 103 K CA 0.950 57.214 56.287 -0.039 0.000 0.948 103 K CB -0.714 31.727 32.500 -0.097 0.000 0.742 103 K HN 0.234 nan 8.250 nan 0.000 0.458 104 G N 1.700 110.473 108.800 -0.045 0.000 2.582 104 G HA2 -0.367 3.595 3.960 0.004 0.000 0.288 104 G HA3 -0.367 3.595 3.960 0.004 0.000 0.288 104 G C 0.630 175.376 174.900 -0.257 0.000 1.247 104 G CA 0.350 45.436 45.100 -0.024 0.000 0.972 104 G HN 0.245 nan 8.290 nan 0.000 0.557 105 M N 0.901 120.130 119.600 -0.619 0.000 2.686 105 M HA 0.036 4.519 4.480 0.004 0.000 0.246 105 M C 2.219 178.235 176.300 -0.474 0.000 1.096 105 M CA 1.182 55.904 55.300 -0.962 0.000 1.076 105 M CB -0.240 30.894 32.600 -2.442 0.000 1.504 105 M HN 0.382 nan 8.290 nan 0.000 0.524 106 S N 0.385 115.993 115.700 -0.153 0.000 2.562 106 S HA 0.084 4.556 4.470 0.004 0.000 0.221 106 S C 1.887 176.475 174.600 -0.019 0.000 0.975 106 S CA 0.556 58.828 58.200 0.120 0.000 0.918 106 S CB -0.021 63.271 63.200 0.154 0.000 0.772 106 S HN 0.578 nan 8.310 nan 0.000 0.531 107 A N 0.537 123.216 122.820 -0.235 0.000 2.125 107 A HA -0.060 4.262 4.320 0.004 0.000 0.219 107 A C 0.475 177.788 177.584 -0.451 0.000 1.156 107 A CA 0.547 52.322 52.037 -0.436 0.000 0.671 107 A CB -0.161 18.345 19.000 -0.824 0.000 0.794 107 A HN 0.599 nan 8.150 nan 0.000 0.459 108 W N 0.477 121.749 121.300 -0.047 0.000 2.298 108 W HA 0.359 5.021 4.660 0.004 0.000 0.327 108 W C 0.838 177.435 176.519 0.130 0.000 0.988 108 W CA -0.971 56.393 57.345 0.032 0.000 1.448 108 W CB 1.030 30.483 29.460 -0.012 0.000 1.243 108 W HN 0.308 nan 8.180 nan 0.000 0.388 109 K N 3.159 123.710 120.400 0.252 0.000 2.127 109 K HA -0.247 4.076 4.320 0.004 0.000 0.208 109 K C 1.887 178.603 176.600 0.194 0.000 1.047 109 K CA 2.395 58.791 56.287 0.183 0.000 0.927 109 K CB 0.046 32.623 32.500 0.128 0.000 0.716 109 K HN 0.346 nan 8.250 nan 0.000 0.450 110 A N -0.802 122.179 122.820 0.269 0.000 2.014 110 A HA -0.067 4.255 4.320 0.004 0.000 0.218 110 A C 2.007 179.744 177.584 0.254 0.000 1.163 110 A CA 1.120 53.326 52.037 0.281 0.000 0.652 110 A CB -0.868 18.309 19.000 0.295 0.000 0.808 110 A HN 0.693 nan 8.150 nan 0.000 0.449 111 W N 0.381 121.745 121.300 0.105 0.000 2.407 111 W HA -0.101 4.563 4.660 0.006 0.000 0.305 111 W C 1.845 178.351 176.519 -0.022 0.000 1.196 111 W CA 1.822 59.180 57.345 0.021 0.000 1.311 111 W CB -0.399 29.047 29.460 -0.024 0.000 1.135 111 W HN 0.055 nan 8.180 nan 0.000 0.514 112 V N 1.621 121.597 119.914 0.104 0.000 2.252 112 V HA -0.360 3.762 4.120 0.004 0.000 0.249 112 V C 2.289 178.207 176.094 -0.294 0.000 1.056 112 V CA 2.544 64.756 62.300 -0.147 0.000 1.022 112 V CB -0.954 30.910 31.823 0.068 0.000 0.641 112 V HN 0.050 nan 8.190 nan 0.000 0.445 113 K N -1.338 118.926 120.400 -0.227 0.000 2.228 113 K HA -0.035 4.288 4.320 0.004 0.000 0.202 113 K C 1.734 177.940 176.600 -0.658 0.000 1.051 113 K CA 1.186 57.232 56.287 -0.401 0.000 0.960 113 K CB -0.172 32.096 32.500 -0.386 0.000 0.743 113 K HN 0.710 nan 8.250 nan 0.000 0.458 114 H N -3.360 115.463 119.070 -0.412 0.000 3.170 114 H HA 0.250 4.807 4.556 0.002 0.000 0.264 114 H C 0.652 175.665 175.328 -0.525 0.000 1.113 114 H CA 0.083 55.772 56.048 -0.598 0.000 1.194 114 H CB 0.794 29.882 29.762 -1.124 0.000 1.553 114 H HN 0.081 nan 8.280 nan 0.000 0.538 115 c N -0.734 117.574 118.600 -0.485 0.000 3.264 115 c HA 0.170 4.742 4.570 0.004 0.000 0.555 115 c C 0.764 174.463 174.090 -0.652 0.000 1.349 115 c CA -0.495 55.539 56.329 -0.492 0.000 2.522 115 c CB 0.310 42.560 42.510 -0.433 0.000 3.588 115 c HN 0.244 nan 8.230 nan 0.000 0.547 116 K N 2.189 121.942 120.400 -1.080 0.000 2.412 116 K HA 0.089 4.412 4.320 0.004 0.000 0.281 116 K C 0.007 176.339 176.600 -0.447 0.000 1.027 116 K CA 0.919 56.684 56.287 -0.871 0.000 0.989 116 K CB 0.172 31.985 32.500 -1.144 0.000 0.935 116 K HN 0.391 nan 8.250 nan 0.000 0.475 117 D N 0.738 120.975 120.400 -0.273 0.000 2.439 117 D HA -0.153 4.489 4.640 0.004 0.000 0.172 117 D C -0.557 175.653 176.300 -0.149 0.000 1.026 117 D CA 1.289 55.183 54.000 -0.177 0.000 1.043 117 D CB -0.607 40.089 40.800 -0.173 0.000 1.098 117 D HN 0.452 nan 8.370 nan 0.000 0.467 118 K N 1.354 121.650 120.400 -0.174 0.000 2.258 118 K HA 0.298 4.621 4.320 0.004 0.000 0.264 118 K C -0.216 176.344 176.600 -0.068 0.000 1.007 118 K CA -0.085 56.136 56.287 -0.111 0.000 0.941 118 K CB 0.527 32.957 32.500 -0.116 0.000 0.966 118 K HN 0.037 nan 8.250 nan 0.000 0.480 119 D N 2.092 122.477 120.400 -0.025 0.000 2.365 119 D HA 0.102 4.744 4.640 0.004 0.000 0.237 119 D C -0.111 176.207 176.300 0.029 0.000 1.190 119 D CA -0.018 53.984 54.000 0.002 0.000 0.867 119 D CB 0.304 41.111 40.800 0.013 0.000 1.050 119 D HN 0.357 nan 8.370 nan 0.000 0.491 120 L N 2.825 124.064 121.223 0.028 0.000 2.700 120 L HA 0.104 4.447 4.340 0.004 0.000 0.234 120 L C 1.720 178.668 176.870 0.130 0.000 1.156 120 L CA -0.155 54.724 54.840 0.066 0.000 0.946 120 L CB 0.004 42.045 42.059 -0.030 0.000 1.216 120 L HN 0.338 nan 8.230 nan 0.000 0.493 121 S N 1.084 116.840 115.700 0.094 0.000 2.440 121 S HA -0.147 4.325 4.470 0.004 0.000 0.240 121 S C 1.332 175.991 174.600 0.097 0.000 1.014 121 S CA 1.438 59.690 58.200 0.086 0.000 0.980 121 S CB -0.174 63.062 63.200 0.059 0.000 0.775 121 S HN 0.624 nan 8.310 nan 0.000 0.499 122 E N -0.668 119.604 120.200 0.120 0.000 2.921 122 E HA 0.115 4.467 4.350 0.004 0.000 0.203 122 E C 0.517 177.201 176.600 0.139 0.000 0.975 122 E CA -0.404 56.058 56.400 0.103 0.000 1.225 122 E CB -0.991 28.751 29.700 0.070 0.000 1.048 122 E HN 0.490 nan 8.360 nan 0.000 0.477 123 Y N 1.468 121.801 120.300 0.055 0.000 2.263 123 Y HA 0.162 4.713 4.550 0.002 0.000 0.292 123 Y C 1.402 177.338 175.900 0.061 0.000 1.130 123 Y CA 1.415 59.555 58.100 0.067 0.000 1.179 123 Y CB 0.252 38.764 38.460 0.088 0.000 0.998 123 Y HN 0.045 nan 8.280 nan 0.000 0.532 124 L N 0.112 121.385 121.223 0.082 0.000 2.741 124 L HA 0.296 4.638 4.340 0.004 0.000 0.237 124 L C 2.232 179.088 176.870 -0.023 0.000 1.178 124 L CA 0.294 55.113 54.840 -0.036 0.000 0.973 124 L CB -0.494 41.599 42.059 0.057 0.000 1.255 124 L HN 0.231 nan 8.230 nan 0.000 0.498 125 A N 0.827 123.645 122.820 -0.003 0.000 1.940 125 A HA -0.273 4.049 4.320 0.004 0.000 0.221 125 A C 2.335 179.906 177.584 -0.021 0.000 1.190 125 A CA 2.509 54.546 52.037 -0.001 0.000 0.647 125 A CB -0.511 18.494 19.000 0.009 0.000 0.821 125 A HN 0.542 nan 8.150 nan 0.000 0.457 126 S N -2.580 113.094 115.700 -0.044 0.000 2.605 126 S HA 0.200 4.672 4.470 0.004 0.000 0.217 126 S C 0.300 174.860 174.600 -0.066 0.000 0.958 126 S CA 0.171 58.342 58.200 -0.049 0.000 0.919 126 S CB -0.724 62.445 63.200 -0.052 0.000 0.780 126 S HN 0.482 nan 8.310 nan 0.000 0.507 127 c N 2.451 121.009 118.600 -0.070 0.000 2.787 127 c HA 0.496 5.069 4.570 0.004 0.000 0.265 127 c C 0.348 174.397 174.090 -0.069 0.000 1.190 127 c CA -1.113 55.162 56.329 -0.090 0.000 1.616 127 c CB -1.673 40.775 42.510 -0.104 0.000 1.732 127 c HN 0.563 nan 8.230 nan 0.000 0.433 128 N N 1.729 120.391 118.700 -0.063 0.000 3.194 128 N HA 0.594 5.336 4.740 0.004 0.000 0.271 128 N C -0.562 174.894 175.510 -0.091 0.000 1.308 128 N CA -0.041 52.980 53.050 -0.049 0.000 1.042 128 N CB 0.107 38.584 38.487 -0.017 0.000 1.310 128 N HN 0.434 nan 8.380 nan 0.000 0.502 129 L N 0.000 121.120 121.223 -0.171 0.000 2.949 129 L HA 0.000 4.342 4.340 0.004 0.000 0.249 129 L CA 0.000 54.590 54.840 -0.416 0.000 0.813 129 L CB 0.000 41.843 42.059 -0.361 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502