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 4cha_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.006 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 6.248 126.173 119.914 0.018 0.000 2.461 17 V HA 0.347 4.392 4.120 -0.125 0.000 0.275 17 V C 0.925 177.027 176.094 0.013 0.000 1.047 17 V CA -0.109 62.206 62.300 0.026 0.000 0.955 17 V CB 1.069 32.917 31.823 0.042 0.000 0.988 17 V HN 0.965 nan 8.190 nan 0.000 0.471 18 N N 2.963 121.670 118.700 0.012 0.000 2.776 18 N HA -0.139 4.526 4.740 -0.125 0.000 0.249 18 N C 0.382 175.894 175.510 0.004 0.000 1.111 18 N CA 1.037 54.093 53.050 0.009 0.000 0.711 18 N CB -0.688 37.806 38.487 0.011 0.000 1.065 18 N HN 0.947 nan 8.380 nan 0.000 0.556 19 G N -0.565 108.234 108.800 -0.002 0.000 2.641 19 G HA2 0.656 4.541 3.960 -0.125 0.000 0.239 19 G HA3 0.656 4.541 3.960 -0.125 0.000 0.239 19 G C -0.480 174.421 174.900 0.002 0.000 1.402 19 G CA -0.177 44.917 45.100 -0.009 0.000 1.046 19 G HN 0.290 nan 8.290 nan 0.000 0.565 20 E N -1.375 118.828 120.200 0.004 0.000 2.413 20 E HA 0.293 4.568 4.350 -0.125 0.000 0.277 20 E C -1.195 175.422 176.600 0.029 0.000 0.958 20 E CA -0.707 55.706 56.400 0.022 0.000 0.779 20 E CB 2.491 32.214 29.700 0.039 0.000 1.278 20 E HN 0.530 nan 8.360 nan 0.000 0.456 21 E N 1.033 121.261 120.200 0.048 0.000 2.376 21 E HA 0.337 4.612 4.350 -0.125 0.000 0.266 21 E C -0.844 175.841 176.600 0.143 0.000 1.009 21 E CA -0.246 56.207 56.400 0.087 0.000 0.902 21 E CB 0.630 30.409 29.700 0.131 0.000 0.972 21 E HN 0.508 nan 8.360 nan 0.000 0.439 22 A N 3.572 126.518 122.820 0.210 0.000 2.287 22 A HA 0.309 4.554 4.320 -0.125 0.000 0.273 22 A C -0.400 177.279 177.584 0.159 0.000 1.091 22 A CA -0.683 51.498 52.037 0.239 0.000 0.817 22 A CB 0.893 20.108 19.000 0.358 0.000 1.069 22 A HN 0.508 nan 8.150 nan 0.000 0.492 23 V N 2.533 122.423 119.914 -0.041 0.000 2.555 23 V HA 0.177 4.222 4.120 -0.125 0.000 0.286 23 V C -2.056 173.837 176.094 -0.335 0.000 1.044 23 V CA -0.941 61.236 62.300 -0.206 0.000 1.026 23 V CB 0.679 32.368 31.823 -0.222 0.000 0.981 23 V HN 0.740 nan 8.190 nan 0.000 0.480 24 P HA 0.147 nan 4.420 nan 0.000 0.261 24 P C 0.944 178.037 177.300 -0.344 0.000 1.183 24 P CA 1.341 63.979 63.100 -0.770 0.000 0.761 24 P CB 0.380 31.431 31.700 -1.082 0.000 0.785 25 G N 2.966 111.652 108.800 -0.190 0.000 2.189 25 G HA2 -0.327 3.558 3.960 -0.125 0.000 0.267 25 G HA3 -0.327 3.558 3.960 -0.125 0.000 0.267 25 G C 1.095 175.823 174.900 -0.288 0.000 0.975 25 G CA 0.617 45.613 45.100 -0.174 0.000 0.644 25 G HN 0.609 nan 8.290 nan 0.000 0.537 26 S N -1.765 113.697 115.700 -0.397 0.000 2.555 26 S HA 0.161 4.556 4.470 -0.125 0.000 0.230 26 S C 0.619 174.634 174.600 -0.975 0.000 0.978 26 S CA 0.692 58.491 58.200 -0.668 0.000 0.934 26 S CB -0.266 62.470 63.200 -0.774 0.000 0.766 26 S HN 0.662 nan 8.310 nan 0.000 0.533 27 W N 1.965 122.961 121.300 -0.507 0.000 2.104 27 W HA 0.425 5.007 4.660 -0.130 0.000 0.291 27 W C -2.227 173.716 176.519 -0.959 0.000 0.936 27 W CA -2.048 54.724 57.345 -0.954 0.000 1.856 27 W CB 1.157 30.230 29.460 -0.645 0.000 2.036 27 W HN 0.056 nan 8.180 nan 0.000 0.393 28 P HA -0.169 nan 4.420 nan 0.000 0.226 28 P C 0.883 178.075 177.300 -0.180 0.000 1.153 28 P CA 1.424 64.307 63.100 -0.362 0.000 0.777 28 P CB 0.053 31.592 31.700 -0.268 0.000 0.794 29 W N -0.197 121.124 121.300 0.035 0.000 2.863 29 W HA 0.298 4.874 4.660 -0.140 0.000 0.258 29 W C 0.762 177.331 176.519 0.082 0.000 1.298 29 W CA -0.408 56.957 57.345 0.034 0.000 1.451 29 W CB -1.553 27.931 29.460 0.039 0.000 1.107 29 W HN -0.156 nan 8.180 nan 0.000 0.641 30 Q N 2.922 122.720 119.800 -0.004 0.000 2.274 30 Q HA 0.285 4.550 4.340 -0.125 0.000 0.280 30 Q C -0.217 175.909 176.000 0.210 0.000 1.047 30 Q CA 0.024 55.891 55.803 0.107 0.000 0.907 30 Q CB 0.843 29.552 28.738 -0.047 0.000 1.171 30 Q HN 0.256 nan 8.270 nan 0.000 0.381 31 V N 0.789 120.853 119.914 0.250 0.000 3.046 31 V HA 0.844 4.889 4.120 -0.125 0.000 0.316 31 V C -0.631 175.621 176.094 0.264 0.000 1.104 31 V CA -0.827 61.608 62.300 0.225 0.000 1.006 31 V CB 2.077 33.983 31.823 0.139 0.000 1.058 31 V HN 0.685 nan 8.190 nan 0.000 0.440 32 S N 2.259 118.028 115.700 0.114 0.000 2.478 32 S HA 0.736 5.132 4.470 -0.125 0.000 0.312 32 S C -0.815 173.697 174.600 -0.146 0.000 1.094 32 S CA -0.689 57.514 58.200 0.006 0.000 1.081 32 S CB 0.549 63.569 63.200 -0.300 0.000 1.007 32 S HN 0.754 nan 8.310 nan 0.000 0.475 33 L N 4.761 125.758 121.223 -0.376 0.000 2.282 33 L HA 0.540 4.805 4.340 -0.125 0.000 0.288 33 L C 0.073 176.500 176.870 -0.739 0.000 1.033 33 L CA -0.519 53.972 54.840 -0.582 0.000 0.807 33 L CB 1.401 42.941 42.059 -0.864 0.000 1.209 33 L HN 0.613 nan 8.230 nan 0.000 0.423 34 Q N 1.760 121.403 119.800 -0.262 0.000 2.342 34 Q HA 0.278 4.543 4.340 -0.125 0.000 0.267 34 Q C -0.897 175.232 176.000 0.216 0.000 1.038 34 Q CA -0.966 54.809 55.803 -0.046 0.000 0.832 34 Q CB 2.763 31.479 28.738 -0.036 0.000 1.323 34 Q HN 0.628 nan 8.270 nan 0.000 0.448 35 D N 0.856 121.368 120.400 0.187 0.000 2.440 35 D HA 0.046 4.612 4.640 -0.125 0.000 0.269 35 D C 0.353 176.685 176.300 0.053 0.000 1.249 35 D CA -0.378 53.651 54.000 0.047 0.000 1.055 35 D CB 0.676 41.382 40.800 -0.158 0.000 1.104 35 D HN 0.134 nan 8.370 nan 0.000 0.561 36 K N -1.115 119.301 120.400 0.026 0.000 2.487 36 K HA 0.026 4.271 4.320 -0.125 0.000 0.192 36 K C 1.457 178.090 176.600 0.054 0.000 1.027 36 K CA 0.467 56.774 56.287 0.033 0.000 1.054 36 K CB -0.568 31.939 32.500 0.011 0.000 0.824 36 K HN 0.701 nan 8.250 nan 0.000 0.510 37 T N -3.830 110.783 114.554 0.098 0.000 3.081 37 T HA 0.108 4.383 4.350 -0.125 0.000 0.255 37 T C 1.206 175.977 174.700 0.119 0.000 1.113 37 T CA 0.804 62.969 62.100 0.109 0.000 1.082 37 T CB 0.199 69.148 68.868 0.135 0.000 0.939 37 T HN 0.233 nan 8.240 nan 0.000 0.506 38 G N 1.347 110.224 108.800 0.128 0.000 2.134 38 G HA2 -0.119 3.766 3.960 -0.125 0.000 0.209 38 G HA3 -0.119 3.766 3.960 -0.125 0.000 0.209 38 G C -0.212 174.786 174.900 0.163 0.000 0.993 38 G CA -0.107 45.054 45.100 0.102 0.000 0.669 38 G HN 0.932 nan 8.290 nan 0.000 0.519 39 F N 0.830 120.813 119.950 0.055 0.000 2.450 39 F HA 0.782 5.235 4.527 -0.123 0.000 0.332 39 F C 0.311 176.190 175.800 0.133 0.000 1.093 39 F CA -1.696 56.348 58.000 0.074 0.000 1.003 39 F CB 0.935 39.975 39.000 0.067 0.000 1.151 39 F HN 0.248 nan 8.300 nan 0.000 0.474 40 H N 5.472 124.477 119.070 -0.107 0.000 3.046 40 H HA 0.134 4.614 4.556 -0.126 0.000 0.303 40 H C -0.026 175.049 175.328 -0.421 0.000 1.002 40 H CA 0.609 56.482 56.048 -0.293 0.000 1.460 40 H CB 0.303 29.922 29.762 -0.238 0.000 1.493 40 H HN 0.669 nan 8.280 nan 0.000 0.559 41 F N 1.078 120.445 119.950 -0.972 0.000 2.784 41 F HA 0.434 4.887 4.527 -0.123 0.000 0.323 41 F C -0.263 175.194 175.800 -0.572 0.000 1.085 41 F CA -0.701 56.855 58.000 -0.740 0.000 1.196 41 F CB 0.011 38.588 39.000 -0.705 0.000 1.053 41 F HN 0.424 nan 8.300 nan 0.000 0.578 42 c N 0.449 118.247 118.600 -1.336 0.000 3.312 42 c HA 0.736 5.231 4.570 -0.125 0.000 0.332 42 c C 0.507 174.275 174.090 -0.536 0.000 1.340 42 c CA -0.675 55.208 56.329 -0.743 0.000 1.265 42 c CB 1.175 43.336 42.510 -0.582 0.000 1.563 42 c HN 0.669 nan 8.230 nan 0.000 0.471 43 G N -0.058 108.667 108.800 -0.127 0.000 2.488 43 G HA2 0.805 4.690 3.960 -0.125 0.000 0.318 43 G HA3 0.805 4.690 3.960 -0.125 0.000 0.318 43 G C -0.292 174.604 174.900 -0.006 0.000 1.188 43 G CA 0.252 45.403 45.100 0.085 0.000 0.944 43 G HN 1.434 nan 8.290 nan 0.000 0.495 44 G N -1.578 107.262 108.800 0.067 0.000 2.559 44 G HA2 0.561 4.446 3.960 -0.125 0.000 0.291 44 G HA3 0.561 4.446 3.960 -0.125 0.000 0.291 44 G C -1.357 173.624 174.900 0.134 0.000 1.424 44 G CA -0.330 44.805 45.100 0.058 0.000 0.786 44 G HN 0.917 nan 8.290 nan 0.000 0.485 45 S N -0.670 115.113 115.700 0.138 0.000 2.547 45 S HA 0.542 4.937 4.470 -0.125 0.000 0.281 45 S C -0.540 174.181 174.600 0.202 0.000 1.118 45 S CA -0.539 57.789 58.200 0.213 0.000 0.947 45 S CB 1.611 64.911 63.200 0.167 0.000 1.053 45 S HN 0.575 nan 8.310 nan 0.000 0.482 46 L N 3.490 124.874 121.223 0.269 0.000 2.360 46 L HA 0.377 4.642 4.340 -0.125 0.000 0.276 46 L C 1.066 178.082 176.870 0.244 0.000 1.121 46 L CA -0.053 54.955 54.840 0.280 0.000 0.845 46 L CB 0.341 42.598 42.059 0.330 0.000 1.143 46 L HN 0.799 nan 8.230 nan 0.000 0.452 47 I N -0.694 120.013 120.570 0.228 0.000 4.181 47 I HA 0.364 4.459 4.170 -0.125 0.000 0.331 47 I C 0.288 176.530 176.117 0.207 0.000 1.312 47 I CA -0.146 61.242 61.300 0.148 0.000 1.146 47 I CB 0.381 38.415 38.000 0.057 0.000 1.074 47 I HN 0.555 nan 8.210 nan 0.000 0.402 48 N N 0.184 119.070 118.700 0.310 0.000 2.927 48 N HA 0.189 4.854 4.740 -0.125 0.000 0.248 48 N C -0.205 175.455 175.510 0.250 0.000 1.443 48 N CA -0.617 52.605 53.050 0.286 0.000 0.870 48 N CB 1.846 40.500 38.487 0.278 0.000 1.444 48 N HN -0.023 nan 8.380 nan 0.000 0.519 49 E N -0.259 119.857 120.200 -0.140 0.000 2.268 49 E HA -0.002 4.273 4.350 -0.125 0.000 0.195 49 E C 0.291 176.848 176.600 -0.072 0.000 0.995 49 E CA 0.968 57.133 56.400 -0.393 0.000 0.836 49 E CB 0.166 29.524 29.700 -0.570 0.000 0.763 49 E HN 0.351 nan 8.360 nan 0.000 0.491 50 N N -1.235 117.487 118.700 0.037 0.000 2.197 50 N HA 0.038 4.703 4.740 -0.125 0.000 0.201 50 N C -0.865 174.540 175.510 -0.175 0.000 1.148 50 N CA 0.166 53.183 53.050 -0.055 0.000 0.883 50 N CB 0.702 39.154 38.487 -0.059 0.000 1.012 50 N HN 0.013 nan 8.380 nan 0.000 0.507 51 W N 0.603 121.921 121.300 0.030 0.000 2.936 51 W HA 0.560 5.130 4.660 -0.150 0.000 0.338 51 W C -0.614 175.945 176.519 0.066 0.000 1.121 51 W CA -0.556 56.809 57.345 0.033 0.000 1.209 51 W CB 1.122 30.576 29.460 -0.009 0.000 1.420 51 W HN -0.443 nan 8.180 nan 0.000 0.516 52 V N 2.771 122.866 119.914 0.303 0.000 2.656 52 V HA 0.613 4.658 4.120 -0.125 0.000 0.307 52 V C -0.992 175.215 176.094 0.189 0.000 1.051 52 V CA -1.203 61.221 62.300 0.207 0.000 0.893 52 V CB 1.757 33.661 31.823 0.135 0.000 0.999 52 V HN 0.354 nan 8.190 nan 0.000 0.426 53 V N 3.894 123.887 119.914 0.131 0.000 2.513 53 V HA 0.865 4.911 4.120 -0.125 0.000 0.299 53 V C -0.134 175.990 176.094 0.050 0.000 1.035 53 V CA 0.467 62.819 62.300 0.086 0.000 0.889 53 V CB 1.991 33.842 31.823 0.046 0.000 0.988 53 V HN 1.112 nan 8.190 nan 0.000 0.440 54 T N 4.351 118.920 114.554 0.025 0.000 2.618 54 T HA 0.780 5.055 4.350 -0.125 0.000 0.286 54 T C -0.669 173.999 174.700 -0.053 0.000 1.027 54 T CA 0.091 62.178 62.100 -0.022 0.000 1.063 54 T CB 1.627 70.468 68.868 -0.046 0.000 1.440 54 T HN 1.288 nan 8.240 nan 0.000 0.505 55 A N 0.479 123.226 122.820 -0.122 0.000 2.309 55 A HA 0.728 4.973 4.320 -0.125 0.000 0.298 55 A C 1.420 178.843 177.584 -0.267 0.000 1.165 55 A CA 0.203 52.137 52.037 -0.171 0.000 0.821 55 A CB 0.397 19.245 19.000 -0.254 0.000 1.102 55 A HN 1.159 nan 8.150 nan 0.000 0.500 56 A N 1.316 123.946 122.820 -0.317 0.000 1.972 56 A HA -0.165 4.080 4.320 -0.125 0.000 0.219 56 A C 1.801 179.021 177.584 -0.607 0.000 1.169 56 A CA 1.809 53.522 52.037 -0.540 0.000 0.635 56 A CB -1.012 17.443 19.000 -0.908 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.446 57 H N -1.774 117.010 119.070 -0.475 0.000 2.521 57 H HA -0.088 4.394 4.556 -0.124 0.000 0.286 57 H C 1.758 177.070 175.328 -0.026 0.000 1.034 57 H CA 1.380 57.350 56.048 -0.130 0.000 1.278 57 H CB -0.830 28.984 29.762 0.087 0.000 1.386 57 H HN 0.403 nan 8.280 nan 0.000 0.567 58 c N 1.284 119.650 118.600 -0.390 0.000 2.422 58 c HA 0.087 4.582 4.570 -0.125 0.000 0.286 58 c C 1.991 176.089 174.090 0.013 0.000 1.412 58 c CA 0.941 57.183 56.329 -0.145 0.000 1.786 58 c CB -1.431 41.005 42.510 -0.123 0.000 1.835 58 c HN 0.920 nan 8.230 nan 0.000 0.533 59 G N 1.098 109.869 108.800 -0.049 0.000 2.356 59 G HA2 -0.222 3.663 3.960 -0.125 0.000 0.296 59 G HA3 -0.222 3.663 3.960 -0.125 0.000 0.296 59 G C 0.045 174.911 174.900 -0.057 0.000 1.022 59 G CA 0.388 45.458 45.100 -0.051 0.000 0.961 59 G HN 0.455 nan 8.290 nan 0.000 0.510 60 V N 0.699 120.622 119.914 0.015 0.000 2.740 60 V HA 0.573 4.618 4.120 -0.125 0.000 0.303 60 V C 1.130 177.223 176.094 -0.002 0.000 1.054 60 V CA 0.668 63.007 62.300 0.064 0.000 1.106 60 V CB 1.085 32.979 31.823 0.117 0.000 0.957 60 V HN 0.957 nan 8.190 nan 0.000 0.486 61 T N -0.106 114.441 114.554 -0.012 0.000 2.907 61 T HA 0.248 4.523 4.350 -0.125 0.000 0.290 61 T C 0.726 175.417 174.700 -0.015 0.000 1.066 61 T CA 0.008 62.090 62.100 -0.030 0.000 1.012 61 T CB 1.664 70.500 68.868 -0.053 0.000 1.184 61 T HN 0.474 nan 8.240 nan 0.000 0.522 62 T N 0.372 114.910 114.554 -0.028 0.000 3.098 62 T HA 0.015 4.291 4.350 -0.125 0.000 0.266 62 T C 1.748 176.436 174.700 -0.020 0.000 1.145 62 T CA 1.413 63.497 62.100 -0.027 0.000 1.092 62 T CB -0.680 68.163 68.868 -0.042 0.000 0.908 62 T HN 0.643 nan 8.240 nan 0.000 0.526 63 S N 0.129 115.817 115.700 -0.020 0.000 2.470 63 S HA 0.047 4.442 4.470 -0.125 0.000 0.225 63 S C 0.487 175.087 174.600 -0.000 0.000 1.006 63 S CA -0.018 58.171 58.200 -0.017 0.000 0.934 63 S CB -0.063 63.119 63.200 -0.031 0.000 0.778 63 S HN 0.481 nan 8.310 nan 0.000 0.517 64 D N 0.815 121.226 120.400 0.019 0.000 2.358 64 D HA 0.299 4.864 4.640 -0.125 0.000 0.244 64 D C -0.479 175.850 176.300 0.048 0.000 1.163 64 D CA 0.025 54.071 54.000 0.077 0.000 0.945 64 D CB 1.412 42.326 40.800 0.190 0.000 1.152 64 D HN 0.085 nan 8.370 nan 0.000 0.451 65 V N 0.857 120.798 119.914 0.045 0.000 2.735 65 V HA 0.328 4.373 4.120 -0.125 0.000 0.310 65 V C -0.851 175.234 176.094 -0.015 0.000 1.061 65 V CA -0.627 61.678 62.300 0.010 0.000 0.913 65 V CB 2.157 33.983 31.823 0.006 0.000 1.005 65 V HN 0.246 nan 8.190 nan 0.000 0.428 66 V N 6.726 126.632 119.914 -0.012 0.000 2.383 66 V HA 0.453 4.498 4.120 -0.125 0.000 0.275 66 V C -0.224 175.867 176.094 -0.005 0.000 1.036 66 V CA -0.384 61.908 62.300 -0.014 0.000 0.889 66 V CB 1.571 33.401 31.823 0.010 0.000 0.985 66 V HN 0.631 nan 8.190 nan 0.000 0.459 67 V N 4.732 124.635 119.914 -0.018 0.000 2.357 67 V HA 0.808 4.853 4.120 -0.125 0.000 0.284 67 V C 0.339 176.454 176.094 0.035 0.000 1.018 67 V CA -0.378 61.914 62.300 -0.012 0.000 0.841 67 V CB 1.375 33.158 31.823 -0.067 0.000 0.991 67 V HN 0.974 nan 8.190 nan 0.000 0.437 68 A N 3.219 126.076 122.820 0.061 0.000 2.356 68 A HA 0.833 5.078 4.320 -0.125 0.000 0.323 68 A C 0.953 178.592 177.584 0.092 0.000 1.119 68 A CA -0.037 52.060 52.037 0.099 0.000 0.790 68 A CB 1.425 20.494 19.000 0.116 0.000 1.273 68 A HN 2.013 nan 8.150 nan 0.000 0.452 69 G N 0.070 108.934 108.800 0.106 0.000 2.143 69 G HA2 -0.201 3.684 3.960 -0.125 0.000 0.248 69 G HA3 -0.201 3.684 3.960 -0.125 0.000 0.248 69 G C 0.088 175.066 174.900 0.130 0.000 0.991 69 G CA 0.662 45.817 45.100 0.092 0.000 0.689 69 G HN 1.099 nan 8.290 nan 0.000 0.522 70 E N -1.163 119.147 120.200 0.184 0.000 2.242 70 E HA 0.710 4.985 4.350 -0.125 0.000 0.275 70 E C 0.584 177.455 176.600 0.452 0.000 1.002 70 E CA -0.967 55.570 56.400 0.227 0.000 0.841 70 E CB 0.659 30.406 29.700 0.077 0.000 1.109 70 E HN 0.215 nan 8.360 nan 0.000 0.394 71 F N 2.429 122.528 119.950 0.248 0.000 2.463 71 F HA 0.278 4.729 4.527 -0.127 0.000 0.271 71 F C 0.027 176.052 175.800 0.374 0.000 0.888 71 F CA -0.012 58.157 58.000 0.283 0.000 1.149 71 F CB 0.666 39.736 39.000 0.117 0.000 1.071 71 F HN 0.410 nan 8.300 nan 0.000 0.802 72 D N 1.100 121.566 120.400 0.111 0.000 2.303 72 D HA 0.164 4.730 4.640 -0.125 0.000 0.236 72 D C 0.154 176.430 176.300 -0.040 0.000 1.068 72 D CA -0.067 53.918 54.000 -0.025 0.000 0.830 72 D CB 1.958 42.783 40.800 0.042 0.000 1.109 72 D HN 0.387 nan 8.370 nan 0.000 0.496 73 Q N 1.792 121.513 119.800 -0.133 0.000 2.435 73 Q HA 0.037 4.302 4.340 -0.125 0.000 0.207 73 Q C 1.558 177.497 176.000 -0.102 0.000 0.956 73 Q CA 0.376 56.053 55.803 -0.210 0.000 0.917 73 Q CB 0.479 29.002 28.738 -0.359 0.000 0.997 73 Q HN 0.555 nan 8.270 nan 0.000 0.497 74 G N 0.003 108.770 108.800 -0.056 0.000 2.880 74 G HA2 -0.014 3.872 3.960 -0.125 0.000 0.209 74 G HA3 -0.014 3.872 3.960 -0.125 0.000 0.209 74 G C 0.369 175.264 174.900 -0.008 0.000 1.157 74 G CA -0.229 44.855 45.100 -0.026 0.000 0.779 74 G HN 0.058 nan 8.290 nan 0.000 0.539 75 S N 0.847 116.546 115.700 -0.002 0.000 2.544 75 S HA 0.173 4.568 4.470 -0.125 0.000 0.290 75 S C 1.634 176.237 174.600 0.005 0.000 1.276 75 S CA 0.261 58.470 58.200 0.015 0.000 1.075 75 S CB 0.919 64.138 63.200 0.033 0.000 0.849 75 S HN 0.468 nan 8.310 nan 0.000 0.494 76 S N 1.989 117.696 115.700 0.010 0.000 2.593 76 S HA 0.342 4.737 4.470 -0.125 0.000 0.217 76 S C 0.326 174.931 174.600 0.008 0.000 0.966 76 S CA -0.373 57.831 58.200 0.006 0.000 0.914 76 S CB 0.040 63.244 63.200 0.007 0.000 0.776 76 S HN 0.492 nan 8.310 nan 0.000 0.523 77 S N -0.173 115.534 115.700 0.013 0.000 2.799 77 S HA 0.282 4.677 4.470 -0.125 0.000 0.303 77 S C -1.562 173.053 174.600 0.025 0.000 0.835 77 S CA -0.698 57.512 58.200 0.016 0.000 0.783 77 S CB 1.061 64.269 63.200 0.014 0.000 0.985 77 S HN 0.515 nan 8.310 nan 0.000 0.507 78 E N 1.126 121.344 120.200 0.030 0.000 2.454 78 E HA 0.372 4.647 4.350 -0.125 0.000 0.279 78 E C -1.496 175.126 176.600 0.036 0.000 1.029 78 E CA -0.766 55.659 56.400 0.042 0.000 0.831 78 E CB 1.552 31.292 29.700 0.067 0.000 1.405 78 E HN 0.397 nan 8.360 nan 0.000 0.463 79 K N 2.520 122.943 120.400 0.039 0.000 2.184 79 K HA 0.283 4.528 4.320 -0.125 0.000 0.259 79 K C -0.248 176.376 176.600 0.041 0.000 1.119 79 K CA -0.095 56.212 56.287 0.034 0.000 0.991 79 K CB -0.427 32.089 32.500 0.027 0.000 1.522 79 K HN 0.295 nan 8.250 nan 0.000 0.405 80 I N -1.200 119.392 120.570 0.036 0.000 2.982 80 I HA 0.410 4.505 4.170 -0.125 0.000 0.312 80 I C -0.889 175.248 176.117 0.034 0.000 1.041 80 I CA -1.060 60.263 61.300 0.038 0.000 1.053 80 I CB 1.842 39.857 38.000 0.026 0.000 1.248 80 I HN 0.225 nan 8.210 nan 0.000 0.471 81 Q N 2.261 122.084 119.800 0.039 0.000 2.339 81 Q HA 0.427 4.692 4.340 -0.125 0.000 0.268 81 Q C -1.435 174.582 176.000 0.029 0.000 1.027 81 Q CA -0.757 55.070 55.803 0.039 0.000 0.759 81 Q CB 2.241 31.015 28.738 0.059 0.000 1.244 81 Q HN 0.463 nan 8.270 nan 0.000 0.464 82 K N 2.905 123.316 120.400 0.017 0.000 2.262 82 K HA 0.424 4.669 4.320 -0.125 0.000 0.282 82 K C -0.941 175.665 176.600 0.010 0.000 1.066 82 K CA 0.010 56.302 56.287 0.008 0.000 0.901 82 K CB 0.746 33.247 32.500 0.002 0.000 1.089 82 K HN 0.376 nan 8.250 nan 0.000 0.476 83 L N 3.300 124.529 121.223 0.010 0.000 2.341 83 L HA 0.448 4.713 4.340 -0.125 0.000 0.278 83 L C -0.117 176.751 176.870 -0.004 0.000 1.005 83 L CA -1.008 53.836 54.840 0.006 0.000 0.818 83 L CB 1.640 43.709 42.059 0.017 0.000 1.259 83 L HN 0.396 nan 8.230 nan 0.000 0.418 84 K N 2.804 123.197 120.400 -0.011 0.000 2.202 84 K HA 0.523 4.769 4.320 -0.125 0.000 0.264 84 K C -0.679 175.904 176.600 -0.030 0.000 1.010 84 K CA -0.318 55.959 56.287 -0.017 0.000 0.940 84 K CB 1.225 33.714 32.500 -0.018 0.000 0.983 84 K HN 0.412 nan 8.250 nan 0.000 0.475 85 I N 2.055 122.608 120.570 -0.029 0.000 2.321 85 I HA 0.113 4.208 4.170 -0.125 0.000 0.291 85 I C 0.782 176.867 176.117 -0.053 0.000 0.998 85 I CA -0.147 61.127 61.300 -0.042 0.000 1.227 85 I CB 1.728 39.715 38.000 -0.022 0.000 1.368 85 I HN 0.785 nan 8.210 nan 0.000 0.466 86 A N 5.984 128.758 122.820 -0.076 0.000 1.911 86 A HA 0.137 4.382 4.320 -0.125 0.000 0.212 86 A C 0.885 178.423 177.584 -0.076 0.000 1.189 86 A CA 0.929 52.922 52.037 -0.073 0.000 0.639 86 A CB 0.245 19.194 19.000 -0.085 0.000 0.839 86 A HN 0.693 nan 8.150 nan 0.000 0.449 87 K N -0.768 119.585 120.400 -0.080 0.000 2.542 87 K HA 0.528 4.773 4.320 -0.125 0.000 0.259 87 K C -1.995 174.558 176.600 -0.078 0.000 0.932 87 K CA -0.531 55.680 56.287 -0.128 0.000 0.820 87 K CB 2.273 34.657 32.500 -0.193 0.000 1.345 87 K HN -0.028 nan 8.250 nan 0.000 0.432 88 V N 4.272 124.093 119.914 -0.154 0.000 2.427 88 V HA 0.475 4.520 4.120 -0.125 0.000 0.286 88 V C -0.926 175.089 176.094 -0.131 0.000 1.034 88 V CA -0.501 61.779 62.300 -0.033 0.000 0.893 88 V CB 0.852 32.659 31.823 -0.026 0.000 0.982 88 V HN 0.567 nan 8.190 nan 0.000 0.452 89 F N 4.921 124.921 119.950 0.083 0.000 2.359 89 F HA 0.402 4.856 4.527 -0.121 0.000 0.370 89 F C 0.709 176.554 175.800 0.074 0.000 1.077 89 F CA -0.994 57.072 58.000 0.109 0.000 1.136 89 F CB 1.031 40.150 39.000 0.199 0.000 1.387 89 F HN 0.418 nan 8.300 nan 0.000 0.468 90 K N 1.410 121.902 120.400 0.155 0.000 2.270 90 K HA 0.185 4.430 4.320 -0.125 0.000 0.276 90 K C -0.217 176.459 176.600 0.125 0.000 1.023 90 K CA -0.565 55.779 56.287 0.096 0.000 0.955 90 K CB 1.211 33.742 32.500 0.051 0.000 0.975 90 K HN 0.419 nan 8.250 nan 0.000 0.471 91 N N 1.893 120.660 118.700 0.112 0.000 2.470 91 N HA -0.077 4.588 4.740 -0.125 0.000 0.268 91 N C 0.743 176.340 175.510 0.146 0.000 1.136 91 N CA 0.145 53.271 53.050 0.127 0.000 0.961 91 N CB 1.253 39.808 38.487 0.114 0.000 1.067 91 N HN 0.756 nan 8.380 nan 0.000 0.468 92 S N 3.802 119.573 115.700 0.119 0.000 2.442 92 S HA -0.074 4.321 4.470 -0.125 0.000 0.236 92 S C 1.086 175.747 174.600 0.102 0.000 1.007 92 S CA 0.817 59.080 58.200 0.104 0.000 0.965 92 S CB -0.037 63.210 63.200 0.079 0.000 0.773 92 S HN 0.617 nan 8.310 nan 0.000 0.504 93 K N 0.369 120.832 120.400 0.104 0.000 2.444 93 K HA 0.107 4.352 4.320 -0.125 0.000 0.193 93 K C -0.092 176.569 176.600 0.101 0.000 1.024 93 K CA -0.249 56.087 56.287 0.081 0.000 1.077 93 K CB -0.180 32.358 32.500 0.065 0.000 0.833 93 K HN 0.609 nan 8.250 nan 0.000 0.517 94 Y N 2.876 123.200 120.300 0.040 0.000 2.632 94 Y HA -0.043 4.433 4.550 -0.123 0.000 0.329 94 Y C 0.041 175.964 175.900 0.038 0.000 1.174 94 Y CA -0.433 57.694 58.100 0.045 0.000 1.469 94 Y CB 0.109 38.602 38.460 0.056 0.000 1.242 94 Y HN -0.075 nan 8.280 nan 0.000 0.540 95 N N 3.923 122.267 118.700 -0.593 0.000 2.457 95 N HA 0.031 4.696 4.740 -0.125 0.000 0.250 95 N C 0.282 175.316 175.510 -0.794 0.000 0.982 95 N CA 0.301 53.052 53.050 -0.499 0.000 0.941 95 N CB 1.116 39.459 38.487 -0.239 0.000 1.120 95 N HN 0.754 nan 8.380 nan 0.000 0.505 96 S N 3.196 118.532 115.700 -0.606 0.000 2.607 96 S HA 0.052 4.448 4.470 -0.125 0.000 0.224 96 S C 1.436 175.931 174.600 -0.174 0.000 0.969 96 S CA 0.172 58.142 58.200 -0.384 0.000 0.927 96 S CB -0.150 62.995 63.200 -0.092 0.000 0.772 96 S HN 0.599 nan 8.310 nan 0.000 0.533 97 L N -0.108 121.016 121.223 -0.165 0.000 2.362 97 L HA 0.149 4.414 4.340 -0.125 0.000 0.204 97 L C 2.566 179.387 176.870 -0.081 0.000 1.060 97 L CA 0.826 55.613 54.840 -0.088 0.000 0.827 97 L CB -0.727 41.291 42.059 -0.068 0.000 1.027 97 L HN 0.265 nan 8.230 nan 0.000 0.474 98 T N -0.038 114.452 114.554 -0.106 0.000 3.009 98 T HA 0.104 4.379 4.350 -0.125 0.000 0.258 98 T C 1.031 175.694 174.700 -0.062 0.000 1.063 98 T CA 0.331 62.385 62.100 -0.076 0.000 1.139 98 T CB 0.316 69.140 68.868 -0.075 0.000 0.890 98 T HN 0.149 nan 8.240 nan 0.000 0.471 99 I N 0.926 121.433 120.570 -0.105 0.000 5.666 99 I HA -0.159 3.936 4.170 -0.125 0.000 0.126 99 I C 0.141 176.308 176.117 0.083 0.000 1.815 99 I CA -0.054 61.252 61.300 0.010 0.000 2.038 99 I CB -2.889 35.148 38.000 0.062 0.000 3.374 99 I HN 0.274 nan 8.210 nan 0.000 0.169 100 N N 3.120 121.818 118.700 -0.005 0.000 2.530 100 N HA 0.285 4.950 4.740 -0.125 0.000 0.277 100 N C 0.734 176.321 175.510 0.128 0.000 1.168 100 N CA 0.464 53.543 53.050 0.049 0.000 0.979 100 N CB 0.435 38.928 38.487 0.009 0.000 1.141 100 N HN 0.242 nan 8.380 nan 0.000 0.459 101 N N 0.715 119.503 118.700 0.146 0.000 2.783 101 N HA -0.212 4.453 4.740 -0.125 0.000 0.247 101 N C -1.326 174.353 175.510 0.282 0.000 1.089 101 N CA 0.373 53.526 53.050 0.171 0.000 0.690 101 N CB -1.238 37.333 38.487 0.139 0.000 0.991 101 N HN 0.636 nan 8.380 nan 0.000 0.552 102 D N 1.271 121.833 120.400 0.270 0.000 2.608 102 D HA 0.424 4.989 4.640 -0.125 0.000 0.224 102 D C -0.056 176.280 176.300 0.059 0.000 1.123 102 D CA 0.107 54.240 54.000 0.223 0.000 1.030 102 D CB -0.228 40.747 40.800 0.292 0.000 1.093 102 D HN 0.502 nan 8.370 nan 0.000 0.497 103 I N 0.783 121.361 120.570 0.013 0.000 2.752 103 I HA 0.376 4.471 4.170 -0.125 0.000 0.295 103 I C -1.220 174.888 176.117 -0.015 0.000 1.219 103 I CA -0.265 61.033 61.300 -0.003 0.000 1.030 103 I CB 2.202 40.220 38.000 0.030 0.000 1.259 103 I HN -0.071 nan 8.210 nan 0.000 0.423 104 T N 7.015 121.567 114.554 -0.003 0.000 2.952 104 T HA 0.543 4.818 4.350 -0.125 0.000 0.305 104 T C -1.434 173.328 174.700 0.103 0.000 1.064 104 T CA -0.380 61.745 62.100 0.042 0.000 1.008 104 T CB 1.736 70.601 68.868 -0.006 0.000 1.078 104 T HN 0.293 nan 8.240 nan 0.000 0.459 105 L N 3.382 124.727 121.223 0.203 0.000 2.329 105 L HA 0.696 4.962 4.340 -0.125 0.000 0.279 105 L C -1.274 175.825 176.870 0.381 0.000 1.014 105 L CA -0.694 54.327 54.840 0.301 0.000 0.814 105 L CB 1.359 43.588 42.059 0.283 0.000 1.257 105 L HN 0.562 nan 8.230 nan 0.000 0.424 106 L N 4.111 125.520 121.223 0.310 0.000 2.325 106 L HA 0.537 4.802 4.340 -0.125 0.000 0.281 106 L C -0.265 176.567 176.870 -0.062 0.000 1.004 106 L CA -0.688 54.246 54.840 0.156 0.000 0.823 106 L CB 1.544 43.651 42.059 0.079 0.000 1.236 106 L HN 0.511 nan 8.230 nan 0.000 0.415 107 K N 4.546 124.774 120.400 -0.287 0.000 2.234 107 K HA 0.525 4.770 4.320 -0.125 0.000 0.277 107 K C -0.755 175.612 176.600 -0.388 0.000 1.038 107 K CA -0.570 55.229 56.287 -0.814 0.000 0.888 107 K CB 0.875 32.802 32.500 -0.955 0.000 1.091 107 K HN 0.565 nan 8.250 nan 0.000 0.467 108 L N 3.214 124.225 121.223 -0.354 0.000 2.397 108 L HA 0.054 4.319 4.340 -0.125 0.000 0.271 108 L C 1.730 178.508 176.870 -0.152 0.000 1.148 108 L CA -0.275 54.459 54.840 -0.176 0.000 0.825 108 L CB 1.396 43.388 42.059 -0.112 0.000 1.117 108 L HN 0.827 nan 8.230 nan 0.000 0.456 109 S N 1.424 117.067 115.700 -0.095 0.000 2.356 109 S HA -0.095 4.300 4.470 -0.125 0.000 0.223 109 S C 0.908 175.472 174.600 -0.060 0.000 1.032 109 S CA 1.137 59.295 58.200 -0.071 0.000 1.005 109 S CB 0.103 63.273 63.200 -0.049 0.000 0.867 109 S HN 0.732 nan 8.310 nan 0.000 0.449 110 T N 2.192 116.717 114.554 -0.050 0.000 2.772 110 T HA 0.719 4.995 4.350 -0.125 0.000 0.288 110 T C -0.299 174.378 174.700 -0.038 0.000 0.994 110 T CA -0.182 61.896 62.100 -0.036 0.000 0.951 110 T CB 1.213 70.069 68.868 -0.020 0.000 0.933 110 T HN 0.531 nan 8.240 nan 0.000 0.447 111 A N 3.094 125.888 122.820 -0.044 0.000 2.448 111 A HA 0.664 4.909 4.320 -0.125 0.000 0.239 111 A C 0.751 178.325 177.584 -0.017 0.000 1.080 111 A CA -0.415 51.592 52.037 -0.051 0.000 0.779 111 A CB -0.025 18.929 19.000 -0.076 0.000 1.026 111 A HN 1.005 nan 8.150 nan 0.000 0.499 112 A N 1.352 124.175 122.820 0.005 0.000 2.354 112 A HA 0.538 4.783 4.320 -0.125 0.000 0.269 112 A C 0.517 178.157 177.584 0.093 0.000 1.109 112 A CA -0.186 51.909 52.037 0.097 0.000 0.800 112 A CB -0.037 19.106 19.000 0.238 0.000 1.045 112 A HN 0.997 nan 8.150 nan 0.000 0.489 113 S N 2.238 118.017 115.700 0.131 0.000 2.439 113 S HA 0.462 4.857 4.470 -0.125 0.000 0.282 113 S C -0.517 174.251 174.600 0.281 0.000 1.170 113 S CA -0.300 57.976 58.200 0.126 0.000 1.054 113 S CB -0.089 63.162 63.200 0.085 0.000 0.956 113 S HN 0.413 nan 8.310 nan 0.000 0.490 114 F N 3.172 123.148 119.950 0.043 0.000 2.429 114 F HA 0.512 5.066 4.527 0.045 0.000 0.348 114 F C 1.327 177.149 175.800 0.037 0.000 1.109 114 F CA -0.807 57.223 58.000 0.049 0.000 1.232 114 F CB 0.830 39.865 39.000 0.059 0.000 1.157 114 F HN 0.728 nan 8.300 nan 0.000 0.564 115 S N 1.947 117.737 115.700 0.150 0.000 2.873 115 S HA 0.287 4.682 4.470 -0.125 0.000 0.303 115 S C 0.441 175.043 174.600 0.003 0.000 1.222 115 S CA -0.663 57.578 58.200 0.069 0.000 0.923 115 S CB 1.316 64.553 63.200 0.062 0.000 1.286 115 S HN 0.345 nan 8.310 nan 0.000 0.571 116 Q N 0.779 120.572 119.800 -0.011 0.000 2.135 116 Q HA -0.015 4.250 4.340 -0.125 0.000 0.204 116 Q C 1.920 177.874 176.000 -0.076 0.000 0.981 116 Q CA 2.551 58.328 55.803 -0.043 0.000 0.856 116 Q CB -0.388 28.323 28.738 -0.045 0.000 0.902 116 Q HN 0.914 nan 8.270 nan 0.000 0.425 117 T N -4.487 110.030 114.554 -0.061 0.000 3.040 117 T HA 0.297 4.572 4.350 -0.125 0.000 0.250 117 T C 0.122 174.776 174.700 -0.077 0.000 1.058 117 T CA -0.320 61.735 62.100 -0.076 0.000 0.988 117 T CB 0.554 69.398 68.868 -0.039 0.000 0.993 117 T HN -0.098 nan 8.240 nan 0.000 0.519 118 V N 2.674 122.540 119.914 -0.080 0.000 2.443 118 V HA 0.750 4.796 4.120 -0.125 0.000 0.293 118 V C -0.502 175.347 176.094 -0.408 0.000 1.021 118 V CA -0.486 61.749 62.300 -0.108 0.000 0.848 118 V CB 1.314 33.166 31.823 0.049 0.000 0.998 118 V HN 0.713 nan 8.190 nan 0.000 0.424 119 S N 3.331 118.681 115.700 -0.584 0.000 2.636 119 S HA 0.931 5.326 4.470 -0.125 0.000 0.268 119 S C -0.617 173.650 174.600 -0.554 0.000 1.159 119 S CA -0.380 57.149 58.200 -1.119 0.000 0.815 119 S CB 1.843 64.753 63.200 -0.484 0.000 1.130 119 S HN 1.283 nan 8.310 nan 0.000 0.471 120 A N 0.269 122.895 122.820 -0.324 0.000 2.306 120 A HA 0.844 5.089 4.320 -0.125 0.000 0.330 120 A C -0.120 177.521 177.584 0.096 0.000 1.146 120 A CA -0.814 51.294 52.037 0.119 0.000 0.827 120 A CB 1.187 20.369 19.000 0.303 0.000 1.178 120 A HN 1.369 nan 8.150 nan 0.000 0.490 121 V N 0.947 120.786 119.914 -0.125 0.000 2.904 121 V HA 0.357 4.402 4.120 -0.125 0.000 0.305 121 V C 0.261 176.164 176.094 -0.319 0.000 1.067 121 V CA -0.575 61.332 62.300 -0.654 0.000 1.044 121 V CB 1.024 32.099 31.823 -1.246 0.000 1.050 121 V HN 1.031 nan 8.190 nan 0.000 0.475 122 C N 5.528 124.639 119.300 -0.315 0.000 2.534 122 C HA 0.499 4.885 4.460 -0.125 0.000 0.385 122 C C 0.140 175.039 174.990 -0.151 0.000 1.264 122 C CA -0.657 58.264 59.018 -0.162 0.000 2.342 122 C CB -0.068 27.608 27.740 -0.107 0.000 2.564 122 C HN 0.728 nan 8.230 nan 0.000 0.603 123 L N 4.000 125.171 121.223 -0.087 0.000 2.334 123 L HA 0.511 4.776 4.340 -0.125 0.000 0.276 123 L C -1.615 175.244 176.870 -0.019 0.000 1.014 123 L CA -1.088 53.710 54.840 -0.071 0.000 0.815 123 L CB 1.207 43.224 42.059 -0.070 0.000 1.268 123 L HN 0.602 nan 8.230 nan 0.000 0.428 124 P HA 0.325 nan 4.420 nan 0.000 0.279 124 P C -0.883 176.450 177.300 0.055 0.000 1.276 124 P CA -0.502 62.658 63.100 0.100 0.000 0.801 124 P CB 1.306 33.149 31.700 0.238 0.000 1.127 125 S N -1.429 114.305 115.700 0.057 0.000 2.687 125 S HA 0.532 4.927 4.470 -0.125 0.000 0.283 125 S C 1.224 175.845 174.600 0.035 0.000 1.170 125 S CA -0.199 58.014 58.200 0.021 0.000 1.008 125 S CB 1.101 64.302 63.200 0.002 0.000 1.026 125 S HN 0.583 nan 8.310 nan 0.000 0.541 126 A N 1.311 124.141 122.820 0.016 0.000 2.019 126 A HA -0.032 4.213 4.320 -0.125 0.000 0.219 126 A C 2.223 179.818 177.584 0.019 0.000 1.164 126 A CA 1.789 53.837 52.037 0.019 0.000 0.644 126 A CB -1.333 17.671 19.000 0.006 0.000 0.805 126 A HN 1.313 nan 8.150 nan 0.000 0.449 127 S N 0.160 115.862 115.700 0.004 0.000 2.558 127 S HA 0.047 4.442 4.470 -0.125 0.000 0.217 127 S C -0.052 174.528 174.600 -0.033 0.000 0.975 127 S CA 0.113 58.306 58.200 -0.011 0.000 0.912 127 S CB -0.509 62.679 63.200 -0.020 0.000 0.776 127 S HN 0.509 nan 8.310 nan 0.000 0.526 128 D N 1.506 121.887 120.400 -0.032 0.000 2.344 128 D HA 0.389 4.954 4.640 -0.125 0.000 0.244 128 D C -0.713 175.490 176.300 -0.162 0.000 1.134 128 D CA -0.388 53.523 54.000 -0.148 0.000 0.930 128 D CB 0.285 40.950 40.800 -0.225 0.000 1.175 128 D HN 0.080 nan 8.370 nan 0.000 0.437 129 D N 0.051 120.254 120.400 -0.330 0.000 2.391 129 D HA 0.269 4.834 4.640 -0.125 0.000 0.245 129 D C -1.220 174.802 176.300 -0.463 0.000 1.069 129 D CA -0.527 53.326 54.000 -0.245 0.000 0.831 129 D CB 0.809 41.525 40.800 -0.140 0.000 1.204 129 D HN 0.191 nan 8.370 nan 0.000 0.503 130 F N 1.978 121.923 119.950 -0.008 0.000 2.434 130 F HA 0.401 4.852 4.527 -0.127 0.000 0.367 130 F C 0.830 176.627 175.800 -0.004 0.000 1.093 130 F CA -0.779 57.217 58.000 -0.007 0.000 1.085 130 F CB 1.465 40.459 39.000 -0.010 0.000 1.322 130 F HN 0.251 nan 8.300 nan 0.000 0.452 131 A N 2.068 124.945 122.820 0.096 0.000 2.425 131 A HA 0.638 4.883 4.320 -0.125 0.000 0.242 131 A C 0.456 178.081 177.584 0.069 0.000 1.077 131 A CA -0.184 51.888 52.037 0.059 0.000 0.781 131 A CB 0.109 19.122 19.000 0.021 0.000 1.020 131 A HN 0.854 nan 8.150 nan 0.000 0.494 132 A N 0.522 123.370 122.820 0.048 0.000 2.498 132 A HA 0.494 4.739 4.320 -0.125 0.000 0.239 132 A C 1.587 179.192 177.584 0.035 0.000 1.068 132 A CA 0.829 52.889 52.037 0.039 0.000 0.766 132 A CB -0.573 18.443 19.000 0.027 0.000 1.003 132 A HN 2.735 nan 8.150 nan 0.000 0.497 133 G N 1.420 110.240 108.800 0.033 0.000 2.254 133 G HA2 -0.208 3.677 3.960 -0.125 0.000 0.225 133 G HA3 -0.208 3.677 3.960 -0.125 0.000 0.225 133 G C 0.554 175.476 174.900 0.037 0.000 1.003 133 G CA 0.308 45.426 45.100 0.029 0.000 0.622 133 G HN 1.256 nan 8.290 nan 0.000 0.507 134 T N 2.611 117.196 114.554 0.053 0.000 2.934 134 T HA 0.418 4.693 4.350 -0.125 0.000 0.306 134 T C 0.542 175.274 174.700 0.053 0.000 1.042 134 T CA 1.190 63.331 62.100 0.068 0.000 1.145 134 T CB 0.964 69.903 68.868 0.119 0.000 0.982 134 T HN 0.291 nan 8.240 nan 0.000 0.544 135 T N 3.855 118.440 114.554 0.053 0.000 2.743 135 T HA 0.430 4.705 4.350 -0.125 0.000 0.293 135 T C 0.187 174.914 174.700 0.045 0.000 0.945 135 T CA -0.560 61.566 62.100 0.042 0.000 1.030 135 T CB 0.048 68.941 68.868 0.042 0.000 0.912 135 T HN 0.693 nan 8.240 nan 0.000 0.483 136 C N 2.701 122.015 119.300 0.023 0.000 2.871 136 C HA 0.884 5.270 4.460 -0.125 0.000 0.351 136 C C -0.155 174.827 174.990 -0.013 0.000 1.338 136 C CA -0.635 58.384 59.018 0.002 0.000 1.686 136 C CB 1.786 29.505 27.740 -0.035 0.000 2.135 136 C HN 0.623 nan 8.230 nan 0.000 0.476 137 V N 0.382 120.263 119.914 -0.054 0.000 2.876 137 V HA 0.744 4.789 4.120 -0.125 0.000 0.312 137 V C -0.300 175.660 176.094 -0.223 0.000 1.085 137 V CA -0.182 62.040 62.300 -0.130 0.000 0.945 137 V CB 2.051 33.788 31.823 -0.144 0.000 1.017 137 V HN 0.956 nan 8.190 nan 0.000 0.428 138 T N 2.260 116.668 114.554 -0.244 0.000 2.900 138 T HA 0.787 5.062 4.350 -0.125 0.000 0.295 138 T C -0.522 173.973 174.700 -0.342 0.000 1.044 138 T CA -0.048 61.906 62.100 -0.244 0.000 0.995 138 T CB 1.618 70.404 68.868 -0.137 0.000 1.072 138 T HN 1.078 nan 8.240 nan 0.000 0.473 139 T N 0.279 114.611 114.554 -0.371 0.000 2.901 139 T HA 0.944 5.219 4.350 -0.125 0.000 0.293 139 T C 0.011 174.528 174.700 -0.305 0.000 1.084 139 T CA -0.312 61.527 62.100 -0.435 0.000 1.008 139 T CB 1.677 70.105 68.868 -0.733 0.000 1.170 139 T HN 1.246 nan 8.240 nan 0.000 0.509 140 G N -0.569 108.000 108.800 -0.385 0.000 2.336 140 G HA2 0.325 4.210 3.960 -0.125 0.000 0.300 140 G HA3 0.325 4.210 3.960 -0.125 0.000 0.300 140 G C -1.255 173.434 174.900 -0.352 0.000 1.375 140 G CA -0.834 44.094 45.100 -0.286 0.000 0.885 140 G HN 0.690 nan 8.290 nan 0.000 0.599 141 W N 1.212 122.434 121.300 -0.129 0.000 3.067 141 W HA 0.403 4.986 4.660 -0.130 0.000 0.417 141 W C 1.111 177.567 176.519 -0.105 0.000 1.029 141 W CA -0.137 57.081 57.345 -0.211 0.000 1.992 141 W CB 0.890 30.058 29.460 -0.487 0.000 1.122 141 W HN 0.837 nan 8.180 nan 0.000 0.681 142 G N 0.914 109.800 108.800 0.142 0.000 2.634 142 G HA2 0.335 4.220 3.960 -0.125 0.000 0.255 142 G HA3 0.335 4.220 3.960 -0.125 0.000 0.255 142 G C 0.031 174.987 174.900 0.093 0.000 1.205 142 G CA -0.661 44.524 45.100 0.142 0.000 0.884 142 G HN -0.018 nan 8.290 nan 0.000 0.549 143 L N -0.047 121.233 121.223 0.095 0.000 2.543 143 L HA 0.056 4.321 4.340 -0.125 0.000 0.285 143 L C 2.075 178.977 176.870 0.053 0.000 1.236 143 L CA 0.407 55.286 54.840 0.065 0.000 0.871 143 L CB 0.483 42.577 42.059 0.057 0.000 1.121 143 L HN 0.794 nan 8.230 nan 0.000 0.501 144 T N -0.861 113.715 114.554 0.036 0.000 3.065 144 T HA 0.176 4.451 4.350 -0.125 0.000 0.252 144 T C 0.752 175.476 174.700 0.039 0.000 1.099 144 T CA 0.029 62.146 62.100 0.028 0.000 1.063 144 T CB 0.186 69.062 68.868 0.014 0.000 0.948 144 T HN 0.560 nan 8.240 nan 0.000 0.506 145 R N -0.283 120.246 120.500 0.048 0.000 2.626 145 R HA 0.428 4.693 4.340 -0.125 0.000 0.274 145 R C -1.459 174.894 176.300 0.087 0.000 1.031 145 R CA -0.894 55.245 56.100 0.065 0.000 0.898 145 R CB 1.634 31.960 30.300 0.043 0.000 1.222 145 R HN 0.227 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.312 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.475 4.550 -0.125 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758