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 6cha_1_B 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 0.004 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 5.528 125.449 119.914 0.012 0.000 2.398 17 V HA 0.452 4.573 4.120 0.000 0.000 0.286 17 V C 0.731 176.832 176.094 0.011 0.000 1.026 17 V CA -0.225 62.088 62.300 0.022 0.000 0.868 17 V CB 1.237 33.082 31.823 0.037 0.000 0.982 17 V HN 0.992 nan 8.190 nan 0.000 0.443 18 N N 2.593 121.299 118.700 0.011 0.000 2.869 18 N HA -0.133 4.607 4.740 0.000 0.000 0.249 18 N C 0.486 175.997 175.510 0.001 0.000 1.104 18 N CA 0.671 53.725 53.050 0.008 0.000 0.760 18 N CB -0.444 38.048 38.487 0.008 0.000 1.108 18 N HN 0.877 nan 8.380 nan 0.000 0.555 19 G N 0.207 109.005 108.800 -0.004 0.000 2.583 19 G HA2 0.634 4.594 3.960 0.000 0.000 0.280 19 G HA3 0.634 4.594 3.960 0.000 0.000 0.280 19 G C -0.226 174.674 174.900 0.001 0.000 1.376 19 G CA -0.161 44.932 45.100 -0.011 0.000 1.043 19 G HN 0.331 nan 8.290 nan 0.000 0.538 20 E N -1.384 118.819 120.200 0.005 0.000 2.413 20 E HA 0.430 4.780 4.350 0.000 0.000 0.277 20 E C -0.925 175.701 176.600 0.043 0.000 0.958 20 E CA -0.898 55.518 56.400 0.027 0.000 0.779 20 E CB 1.785 31.507 29.700 0.037 0.000 1.278 20 E HN 0.435 nan 8.360 nan 0.000 0.456 21 E N 0.306 120.548 120.200 0.070 0.000 2.415 21 E HA 0.331 4.681 4.350 0.000 0.000 0.262 21 E C -0.704 175.998 176.600 0.170 0.000 1.038 21 E CA -0.059 56.419 56.400 0.129 0.000 0.921 21 E CB 0.624 30.423 29.700 0.166 0.000 0.950 21 E HN 0.556 nan 8.360 nan 0.000 0.438 22 A N 2.859 125.835 122.820 0.260 0.000 2.248 22 A HA 0.430 4.750 4.320 0.000 0.000 0.316 22 A C -0.708 176.917 177.584 0.068 0.000 1.101 22 A CA -0.708 51.464 52.037 0.225 0.000 0.875 22 A CB 1.071 20.305 19.000 0.389 0.000 1.207 22 A HN 0.433 nan 8.150 nan 0.000 0.504 23 V N 2.445 122.309 119.914 -0.082 0.000 2.488 23 V HA 0.254 4.375 4.120 0.000 0.000 0.277 23 V C -2.091 173.758 176.094 -0.408 0.000 1.046 23 V CA -1.186 60.958 62.300 -0.260 0.000 0.986 23 V CB 0.656 32.344 31.823 -0.224 0.000 0.989 23 V HN 0.738 nan 8.190 nan 0.000 0.475 24 P HA 0.176 nan 4.420 nan 0.000 0.265 24 P C 1.062 178.151 177.300 -0.352 0.000 1.187 24 P CA 1.339 63.995 63.100 -0.740 0.000 0.766 24 P CB 0.624 31.704 31.700 -1.033 0.000 0.820 25 G N 2.403 111.075 108.800 -0.213 0.000 2.363 25 G HA2 -0.349 3.611 3.960 0.000 0.000 0.238 25 G HA3 -0.349 3.611 3.960 0.000 0.000 0.238 25 G C 1.345 176.062 174.900 -0.306 0.000 1.062 25 G CA 0.604 45.578 45.100 -0.209 0.000 0.629 25 G HN 0.648 nan 8.290 nan 0.000 0.514 26 S N -1.263 114.197 115.700 -0.401 0.000 2.500 26 S HA 0.048 4.518 4.470 0.000 0.000 0.239 26 S C 0.804 174.790 174.600 -1.023 0.000 0.989 26 S CA 1.336 59.134 58.200 -0.670 0.000 0.951 26 S CB -0.362 62.396 63.200 -0.737 0.000 0.759 26 S HN 0.829 nan 8.310 nan 0.000 0.523 27 W N 1.300 122.260 121.300 -0.566 0.000 1.590 27 W HA 0.421 5.081 4.660 -0.000 0.000 0.299 27 W C -2.382 173.503 176.519 -1.057 0.000 0.872 27 W CA -1.873 54.843 57.345 -1.047 0.000 1.961 27 W CB 1.240 30.331 29.460 -0.615 0.000 2.140 27 W HN 0.081 nan 8.180 nan 0.000 0.433 28 P HA -0.162 nan 4.420 nan 0.000 0.230 28 P C 0.959 178.084 177.300 -0.292 0.000 1.158 28 P CA 1.334 64.181 63.100 -0.421 0.000 0.769 28 P CB -0.071 31.445 31.700 -0.306 0.000 0.807 29 W N -0.664 120.632 121.300 -0.007 0.000 2.770 29 W HA 0.278 4.939 4.660 0.000 0.000 0.256 29 W C 0.675 177.223 176.519 0.047 0.000 1.291 29 W CA -0.416 56.921 57.345 -0.013 0.000 1.396 29 W CB -1.555 27.908 29.460 0.005 0.000 1.114 29 W HN -0.155 nan 8.180 nan 0.000 0.637 30 Q N 2.907 122.675 119.800 -0.052 0.000 2.255 30 Q HA 0.257 4.597 4.340 0.000 0.000 0.280 30 Q C -0.216 175.897 176.000 0.188 0.000 1.068 30 Q CA 0.013 55.859 55.803 0.072 0.000 0.911 30 Q CB 0.718 29.387 28.738 -0.114 0.000 1.157 30 Q HN 0.251 nan 8.270 nan 0.000 0.380 31 V N 1.058 121.119 119.914 0.245 0.000 2.919 31 V HA 0.862 4.982 4.120 0.000 0.000 0.316 31 V C -0.529 175.776 176.094 0.353 0.000 1.077 31 V CA -0.731 61.724 62.300 0.258 0.000 0.977 31 V CB 2.012 33.923 31.823 0.146 0.000 1.039 31 V HN 0.705 nan 8.190 nan 0.000 0.441 32 S N 2.752 118.583 115.700 0.217 0.000 2.552 32 S HA 0.720 5.190 4.470 0.000 0.000 0.314 32 S C -0.868 173.624 174.600 -0.180 0.000 1.099 32 S CA -0.636 57.605 58.200 0.068 0.000 1.070 32 S CB 0.720 63.752 63.200 -0.280 0.000 0.998 32 S HN 0.765 nan 8.310 nan 0.000 0.474 33 L N 4.623 125.577 121.223 -0.448 0.000 2.276 33 L HA 0.499 4.840 4.340 0.000 0.000 0.286 33 L C 0.232 176.714 176.870 -0.646 0.000 1.061 33 L CA -0.329 54.174 54.840 -0.563 0.000 0.807 33 L CB 1.365 42.914 42.059 -0.850 0.000 1.177 33 L HN 0.677 nan 8.230 nan 0.000 0.429 34 Q N 1.560 121.250 119.800 -0.184 0.000 2.306 34 Q HA 0.332 4.672 4.340 0.000 0.000 0.265 34 Q C -1.069 175.129 176.000 0.329 0.000 1.022 34 Q CA -1.084 54.739 55.803 0.033 0.000 0.853 34 Q CB 2.334 31.066 28.738 -0.011 0.000 1.327 34 Q HN 0.600 nan 8.270 nan 0.000 0.449 35 D N 0.506 121.101 120.400 0.326 0.000 2.433 35 D HA 0.031 4.672 4.640 0.000 0.000 0.255 35 D C 0.634 176.964 176.300 0.051 0.000 1.226 35 D CA -0.561 53.486 54.000 0.079 0.000 1.015 35 D CB 0.716 41.420 40.800 -0.160 0.000 1.091 35 D HN 0.154 nan 8.370 nan 0.000 0.527 36 K N -0.668 119.732 120.400 0.000 0.000 2.209 36 K HA -0.126 4.194 4.320 0.000 0.000 0.204 36 K C 1.934 178.544 176.600 0.018 0.000 1.048 36 K CA 1.518 57.809 56.287 0.007 0.000 0.940 36 K CB -1.019 31.473 32.500 -0.013 0.000 0.729 36 K HN 0.733 nan 8.250 nan 0.000 0.451 37 T N -2.297 112.268 114.554 0.018 0.000 2.674 37 T HA -0.094 4.256 4.350 0.000 0.000 0.265 37 T C 1.319 176.054 174.700 0.059 0.000 1.039 37 T CA 2.130 64.250 62.100 0.033 0.000 1.150 37 T CB -0.117 68.774 68.868 0.038 0.000 0.864 37 T HN 0.321 nan 8.240 nan 0.000 0.427 38 G N -0.150 108.707 108.800 0.095 0.000 3.216 38 G HA2 0.240 4.200 3.960 0.000 0.000 0.221 38 G HA3 0.240 4.200 3.960 0.000 0.000 0.221 38 G C -0.404 174.641 174.900 0.242 0.000 0.949 38 G CA -0.104 45.071 45.100 0.126 0.000 0.952 38 G HN 0.700 nan 8.290 nan 0.000 0.657 39 F N 0.168 120.154 119.950 0.060 0.000 2.745 39 F HA 0.685 5.213 4.527 0.000 0.000 0.316 39 F C -0.055 175.826 175.800 0.135 0.000 1.155 39 F CA -1.377 56.659 58.000 0.060 0.000 0.937 39 F CB 0.871 39.884 39.000 0.021 0.000 1.361 39 F HN 0.153 nan 8.300 nan 0.000 0.472 40 H N 2.776 120.755 119.070 -1.820 0.000 3.217 40 H HA 0.114 4.670 4.556 0.000 0.000 0.272 40 H C 0.200 175.199 175.328 -0.548 0.000 0.929 40 H CA 1.510 56.711 56.048 -1.411 0.000 1.425 40 H CB 0.055 28.708 29.762 -1.848 0.000 1.505 40 H HN 0.475 nan 8.280 nan 0.000 0.542 41 F N 1.000 120.466 119.950 -0.806 0.000 2.789 41 F HA 0.407 4.934 4.527 0.000 0.000 0.320 41 F C -0.037 175.482 175.800 -0.468 0.000 1.079 41 F CA -0.638 57.097 58.000 -0.442 0.000 1.205 41 F CB 0.062 38.925 39.000 -0.228 0.000 1.046 41 F HN 0.434 nan 8.300 nan 0.000 0.586 42 c N 0.217 118.004 118.600 -1.354 0.000 3.306 42 c HA 0.762 5.333 4.570 0.000 0.000 0.335 42 c C 0.385 174.085 174.090 -0.649 0.000 1.382 42 c CA -0.434 55.415 56.329 -0.799 0.000 1.254 42 c CB 1.235 43.339 42.510 -0.677 0.000 1.555 42 c HN 0.692 nan 8.230 nan 0.000 0.463 43 G N -0.237 108.457 108.800 -0.176 0.000 2.667 43 G HA2 0.853 4.813 3.960 0.000 0.000 0.310 43 G HA3 0.853 4.813 3.960 0.000 0.000 0.310 43 G C -0.476 174.408 174.900 -0.025 0.000 1.259 43 G CA 0.130 45.263 45.100 0.056 0.000 1.019 43 G HN 1.487 nan 8.290 nan 0.000 0.496 44 G N -1.729 107.107 108.800 0.060 0.000 2.559 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 44 G C -1.474 173.502 174.900 0.127 0.000 1.424 44 G CA -0.285 44.846 45.100 0.052 0.000 0.786 44 G HN 0.891 nan 8.290 nan 0.000 0.485 45 S N -0.248 115.529 115.700 0.130 0.000 2.672 45 S HA 0.483 4.953 4.470 0.000 0.000 0.291 45 S C -0.314 174.398 174.600 0.187 0.000 1.145 45 S CA -0.483 57.835 58.200 0.196 0.000 1.013 45 S CB 1.254 64.531 63.200 0.129 0.000 1.017 45 S HN 0.560 nan 8.310 nan 0.000 0.487 46 L N 4.093 125.466 121.223 0.250 0.000 2.410 46 L HA 0.366 4.707 4.340 0.000 0.000 0.273 46 L C 1.196 178.199 176.870 0.222 0.000 1.152 46 L CA -0.003 54.986 54.840 0.248 0.000 0.855 46 L CB 0.453 42.664 42.059 0.253 0.000 1.129 46 L HN 0.781 nan 8.230 nan 0.000 0.463 47 I N -0.934 119.775 120.570 0.232 0.000 4.139 47 I HA 0.345 4.515 4.170 0.000 0.000 0.335 47 I C 0.183 176.446 176.117 0.244 0.000 1.327 47 I CA -0.223 61.178 61.300 0.168 0.000 1.112 47 I CB 0.210 38.257 38.000 0.078 0.000 1.058 47 I HN 0.604 nan 8.210 nan 0.000 0.396 48 N N 0.616 119.536 118.700 0.367 0.000 3.046 48 N HA 0.182 4.922 4.740 0.000 0.000 0.243 48 N C -0.691 175.048 175.510 0.381 0.000 1.452 48 N CA -0.714 52.547 53.050 0.352 0.000 0.882 48 N CB 1.367 40.042 38.487 0.313 0.000 1.425 48 N HN 0.006 nan 8.380 nan 0.000 0.517 49 E N 0.070 120.209 120.200 -0.102 0.000 2.511 49 E HA 0.034 4.384 4.350 0.000 0.000 0.196 49 E C 0.020 176.603 176.600 -0.027 0.000 1.066 49 E CA 0.510 56.733 56.400 -0.295 0.000 0.871 49 E CB 0.008 29.352 29.700 -0.594 0.000 0.863 49 E HN 0.316 nan 8.360 nan 0.000 0.520 50 N N -0.906 117.832 118.700 0.063 0.000 2.145 50 N HA 0.052 4.793 4.740 0.000 0.000 0.219 50 N C -0.879 174.518 175.510 -0.189 0.000 1.266 50 N CA 0.153 53.157 53.050 -0.077 0.000 0.902 50 N CB 0.793 39.208 38.487 -0.121 0.000 1.078 50 N HN 0.026 nan 8.380 nan 0.000 0.513 51 W N 0.569 121.905 121.300 0.059 0.000 2.936 51 W HA 0.625 5.285 4.660 0.001 0.000 0.338 51 W C -0.451 176.117 176.519 0.082 0.000 1.121 51 W CA -0.558 56.819 57.345 0.052 0.000 1.209 51 W CB 1.181 30.646 29.460 0.009 0.000 1.420 51 W HN -0.448 nan 8.180 nan 0.000 0.516 52 V N 2.764 122.863 119.914 0.307 0.000 2.876 52 V HA 0.582 4.702 4.120 0.000 0.000 0.312 52 V C -0.941 175.265 176.094 0.186 0.000 1.085 52 V CA -1.230 61.197 62.300 0.213 0.000 0.945 52 V CB 2.156 34.069 31.823 0.149 0.000 1.017 52 V HN 0.358 nan 8.190 nan 0.000 0.428 53 V N 4.055 124.047 119.914 0.130 0.000 2.472 53 V HA 0.861 4.981 4.120 0.000 0.000 0.290 53 V C -0.116 176.005 176.094 0.045 0.000 1.037 53 V CA 0.551 62.901 62.300 0.083 0.000 0.908 53 V CB 1.815 33.664 31.823 0.044 0.000 0.985 53 V HN 1.081 nan 8.190 nan 0.000 0.454 54 T N 4.198 118.764 114.554 0.020 0.000 2.696 54 T HA 0.780 5.130 4.350 0.000 0.000 0.291 54 T C -0.450 174.212 174.700 -0.063 0.000 1.095 54 T CA 0.086 62.169 62.100 -0.029 0.000 1.026 54 T CB 1.625 70.461 68.868 -0.054 0.000 1.390 54 T HN 1.346 nan 8.240 nan 0.000 0.513 55 A N 0.349 123.088 122.820 -0.135 0.000 2.286 55 A HA 0.742 5.062 4.320 0.000 0.000 0.286 55 A C 1.445 178.875 177.584 -0.256 0.000 1.097 55 A CA 0.260 52.192 52.037 -0.175 0.000 0.821 55 A CB 0.178 19.088 19.000 -0.150 0.000 1.076 55 A HN 1.142 nan 8.150 nan 0.000 0.490 56 A N 0.306 122.930 122.820 -0.327 0.000 1.968 56 A HA -0.084 4.237 4.320 0.000 0.000 0.217 56 A C 1.748 179.070 177.584 -0.436 0.000 1.169 56 A CA 1.547 53.276 52.037 -0.514 0.000 0.638 56 A CB -0.987 17.339 19.000 -1.123 0.000 0.812 56 A HN 1.071 nan 8.150 nan 0.000 0.446 57 H N -1.566 117.330 119.070 -0.291 0.000 2.543 57 H HA -0.081 4.476 4.556 0.000 0.000 0.286 57 H C 1.499 176.844 175.328 0.028 0.000 1.037 57 H CA 1.337 57.368 56.048 -0.028 0.000 1.250 57 H CB -0.728 29.101 29.762 0.113 0.000 1.373 57 H HN 0.406 nan 8.280 nan 0.000 0.580 58 c N 1.208 119.613 118.600 -0.325 0.000 2.472 58 c HA 0.150 4.720 4.570 0.000 0.000 0.278 58 c C 2.048 176.163 174.090 0.041 0.000 1.447 58 c CA 0.667 56.931 56.329 -0.108 0.000 1.773 58 c CB -1.280 41.153 42.510 -0.129 0.000 1.793 58 c HN 0.886 nan 8.230 nan 0.000 0.544 59 G N 1.456 110.251 108.800 -0.008 0.000 2.379 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.297 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.297 59 G C 0.134 175.028 174.900 -0.011 0.000 1.004 59 G CA 0.456 45.549 45.100 -0.012 0.000 0.921 59 G HN 0.482 nan 8.290 nan 0.000 0.511 60 V N 0.596 120.546 119.914 0.059 0.000 2.694 60 V HA 0.465 4.585 4.120 0.000 0.000 0.306 60 V C 1.139 177.247 176.094 0.022 0.000 1.054 60 V CA 0.795 63.156 62.300 0.102 0.000 1.161 60 V CB 0.813 32.716 31.823 0.134 0.000 0.916 60 V HN 0.964 nan 8.190 nan 0.000 0.490 61 T N -0.108 114.453 114.554 0.011 0.000 2.916 61 T HA 0.257 4.608 4.350 0.000 0.000 0.292 61 T C 0.814 175.510 174.700 -0.007 0.000 1.064 61 T CA -0.077 62.013 62.100 -0.017 0.000 1.011 61 T CB 1.614 70.455 68.868 -0.044 0.000 1.152 61 T HN 0.490 nan 8.240 nan 0.000 0.510 62 T N 1.296 115.836 114.554 -0.024 0.000 3.026 62 T HA -0.054 4.296 4.350 0.000 0.000 0.271 62 T C 1.647 176.339 174.700 -0.013 0.000 1.149 62 T CA 1.684 63.770 62.100 -0.022 0.000 1.088 62 T CB -0.595 68.251 68.868 -0.038 0.000 0.857 62 T HN 0.658 nan 8.240 nan 0.000 0.551 63 S N 0.334 116.026 115.700 -0.014 0.000 2.503 63 S HA 0.082 4.552 4.470 0.000 0.000 0.217 63 S C 0.647 175.255 174.600 0.013 0.000 0.999 63 S CA -0.183 58.010 58.200 -0.011 0.000 0.914 63 S CB 0.185 63.369 63.200 -0.027 0.000 0.782 63 S HN 0.516 nan 8.310 nan 0.000 0.520 64 D N 0.932 121.358 120.400 0.042 0.000 2.393 64 D HA 0.311 4.952 4.640 0.000 0.000 0.246 64 D C -0.241 176.105 176.300 0.077 0.000 1.275 64 D CA -0.032 54.038 54.000 0.117 0.000 0.979 64 D CB 0.779 41.752 40.800 0.289 0.000 1.101 64 D HN -0.046 nan 8.370 nan 0.000 0.505 65 V N 0.235 120.197 119.914 0.079 0.000 2.823 65 V HA 0.334 4.454 4.120 0.000 0.000 0.312 65 V C -0.832 175.265 176.094 0.005 0.000 1.072 65 V CA -0.626 61.694 62.300 0.033 0.000 0.937 65 V CB 2.241 34.079 31.823 0.026 0.000 1.013 65 V HN 0.232 nan 8.190 nan 0.000 0.430 66 V N 6.117 126.032 119.914 0.002 0.000 2.435 66 V HA 0.519 4.639 4.120 0.000 0.000 0.290 66 V C -0.345 175.751 176.094 0.003 0.000 1.030 66 V CA -0.469 61.827 62.300 -0.007 0.000 0.881 66 V CB 1.813 33.648 31.823 0.020 0.000 0.983 66 V HN 0.626 nan 8.190 nan 0.000 0.445 67 V N 4.117 124.024 119.914 -0.011 0.000 2.417 67 V HA 0.857 4.977 4.120 0.000 0.000 0.291 67 V C 0.296 176.421 176.094 0.051 0.000 1.024 67 V CA -0.416 61.886 62.300 0.003 0.000 0.861 67 V CB 1.470 33.267 31.823 -0.043 0.000 0.985 67 V HN 0.993 nan 8.190 nan 0.000 0.436 68 A N 2.983 125.849 122.820 0.075 0.000 2.374 68 A HA 0.833 5.153 4.320 0.000 0.000 0.317 68 A C 0.911 178.556 177.584 0.102 0.000 1.094 68 A CA -0.008 52.093 52.037 0.107 0.000 0.765 68 A CB 1.501 20.571 19.000 0.117 0.000 1.268 68 A HN 2.022 nan 8.150 nan 0.000 0.438 69 G N 0.599 109.465 108.800 0.111 0.000 2.176 69 G HA2 -0.167 3.794 3.960 0.000 0.000 0.253 69 G HA3 -0.167 3.794 3.960 0.000 0.000 0.253 69 G C -0.115 174.869 174.900 0.140 0.000 0.979 69 G CA 0.543 45.702 45.100 0.098 0.000 0.641 69 G HN 1.224 nan 8.290 nan 0.000 0.530 70 E N -0.101 120.211 120.200 0.186 0.000 2.313 70 E HA 0.667 5.018 4.350 0.000 0.000 0.276 70 E C 0.441 177.312 176.600 0.450 0.000 1.031 70 E CA -1.217 55.318 56.400 0.224 0.000 0.857 70 E CB 0.960 30.714 29.700 0.091 0.000 1.040 70 E HN 0.362 nan 8.360 nan 0.000 0.408 71 F N 1.097 121.195 119.950 0.248 0.000 2.537 71 F HA 0.281 4.808 4.527 0.000 0.000 0.275 71 F C -0.208 175.786 175.800 0.323 0.000 0.947 71 F CA -0.077 58.098 58.000 0.292 0.000 1.238 71 F CB 0.740 39.825 39.000 0.142 0.000 1.071 71 F HN 0.391 nan 8.300 nan 0.000 0.749 72 D N 1.424 121.848 120.400 0.040 0.000 2.329 72 D HA 0.188 4.828 4.640 0.000 0.000 0.232 72 D C -0.001 176.256 176.300 -0.072 0.000 1.088 72 D CA 0.006 53.936 54.000 -0.115 0.000 0.835 72 D CB 1.626 42.420 40.800 -0.010 0.000 1.078 72 D HN 0.407 nan 8.370 nan 0.000 0.495 73 Q N 1.695 121.420 119.800 -0.125 0.000 2.365 73 Q HA 0.155 4.495 4.340 0.000 0.000 0.203 73 Q C 1.233 177.153 176.000 -0.134 0.000 0.929 73 Q CA -0.050 55.668 55.803 -0.142 0.000 0.948 73 Q CB 0.841 29.477 28.738 -0.170 0.000 1.043 73 Q HN 0.485 nan 8.270 nan 0.000 0.505 74 G N -0.275 108.465 108.800 -0.100 0.000 3.192 74 G HA2 0.054 4.015 3.960 0.000 0.000 0.239 74 G HA3 0.054 4.015 3.960 0.000 0.000 0.239 74 G C 0.148 175.016 174.900 -0.054 0.000 1.084 74 G CA -0.240 44.805 45.100 -0.091 0.000 0.784 74 G HN 0.048 nan 8.290 nan 0.000 0.540 75 S N 0.999 116.680 115.700 -0.032 0.000 2.537 75 S HA 0.128 4.598 4.470 0.000 0.000 0.286 75 S C 1.569 176.160 174.600 -0.015 0.000 1.299 75 S CA -0.207 57.987 58.200 -0.009 0.000 1.067 75 S CB 1.472 64.680 63.200 0.014 0.000 0.864 75 S HN 0.262 nan 8.310 nan 0.000 0.494 76 S N 2.172 117.866 115.700 -0.011 0.000 2.440 76 S HA -0.013 4.457 4.470 0.000 0.000 0.238 76 S C 0.801 175.397 174.600 -0.006 0.000 1.010 76 S CA 0.770 58.964 58.200 -0.012 0.000 0.972 76 S CB -0.019 63.177 63.200 -0.008 0.000 0.774 76 S HN 0.742 nan 8.310 nan 0.000 0.501 77 S N -0.375 115.326 115.700 0.001 0.000 2.639 77 S HA 0.304 4.774 4.470 0.000 0.000 0.319 77 S C -1.620 172.990 174.600 0.016 0.000 0.991 77 S CA -0.795 57.410 58.200 0.007 0.000 0.858 77 S CB 1.135 64.339 63.200 0.007 0.000 1.068 77 S HN 0.351 nan 8.310 nan 0.000 0.458 78 E N 2.042 122.255 120.200 0.022 0.000 2.392 78 E HA 0.456 4.806 4.350 0.000 0.000 0.269 78 E C -1.251 175.370 176.600 0.034 0.000 0.924 78 E CA -0.891 55.530 56.400 0.034 0.000 0.784 78 E CB 1.537 31.266 29.700 0.049 0.000 1.292 78 E HN 0.485 nan 8.360 nan 0.000 0.447 79 K N 4.149 124.573 120.400 0.040 0.000 2.231 79 K HA 0.209 4.529 4.320 0.000 0.000 0.275 79 K C -0.196 176.432 176.600 0.046 0.000 1.105 79 K CA -0.274 56.035 56.287 0.037 0.000 0.931 79 K CB -0.059 32.461 32.500 0.033 0.000 1.296 79 K HN 0.394 nan 8.250 nan 0.000 0.446 80 I N -0.254 120.342 120.570 0.043 0.000 3.550 80 I HA 0.397 4.568 4.170 0.000 0.000 0.307 80 I C -1.759 174.385 176.117 0.046 0.000 1.178 80 I CA -1.013 60.317 61.300 0.050 0.000 1.001 80 I CB 1.628 39.658 38.000 0.051 0.000 1.360 80 I HN 0.503 nan 8.210 nan 0.000 0.477 81 Q N 0.905 120.735 119.800 0.050 0.000 2.350 81 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 81 Q C -1.476 174.550 176.000 0.043 0.000 0.951 81 Q CA -0.622 55.210 55.803 0.049 0.000 0.751 81 Q CB 2.272 31.050 28.738 0.067 0.000 1.296 81 Q HN 0.431 nan 8.270 nan 0.000 0.453 82 K N 2.958 123.377 120.400 0.031 0.000 2.273 82 K HA 0.367 4.687 4.320 0.000 0.000 0.287 82 K C -0.674 175.940 176.600 0.023 0.000 1.089 82 K CA -0.070 56.231 56.287 0.023 0.000 0.909 82 K CB 0.721 33.231 32.500 0.018 0.000 1.123 82 K HN 0.378 nan 8.250 nan 0.000 0.473 83 L N 3.579 124.817 121.223 0.025 0.000 2.295 83 L HA 0.318 4.658 4.340 0.000 0.000 0.285 83 L C 0.109 176.985 176.870 0.010 0.000 1.035 83 L CA -0.708 54.143 54.840 0.019 0.000 0.806 83 L CB 1.235 43.313 42.059 0.032 0.000 1.214 83 L HN 0.419 nan 8.230 nan 0.000 0.426 84 K N 3.107 123.508 120.400 0.001 0.000 2.202 84 K HA 0.464 4.785 4.320 0.000 0.000 0.264 84 K C -0.746 175.845 176.600 -0.015 0.000 1.010 84 K CA -0.393 55.892 56.287 -0.004 0.000 0.940 84 K CB 1.158 33.653 32.500 -0.009 0.000 0.983 84 K HN 0.362 nan 8.250 nan 0.000 0.475 85 I N 1.758 122.319 120.570 -0.015 0.000 2.359 85 I HA 0.092 4.263 4.170 0.000 0.000 0.294 85 I C 0.796 176.890 176.117 -0.038 0.000 0.987 85 I CA 0.103 61.389 61.300 -0.024 0.000 1.225 85 I CB 1.824 39.822 38.000 -0.003 0.000 1.366 85 I HN 0.792 nan 8.210 nan 0.000 0.466 86 A N 5.903 128.688 122.820 -0.059 0.000 1.911 86 A HA 0.187 4.508 4.320 0.000 0.000 0.212 86 A C 0.860 178.410 177.584 -0.055 0.000 1.189 86 A CA 0.922 52.925 52.037 -0.057 0.000 0.639 86 A CB 0.213 19.171 19.000 -0.071 0.000 0.839 86 A HN 0.669 nan 8.150 nan 0.000 0.449 87 K N -1.285 119.085 120.400 -0.049 0.000 2.551 87 K HA 0.556 4.877 4.320 0.000 0.000 0.269 87 K C -1.959 174.600 176.600 -0.069 0.000 0.949 87 K CA -0.572 55.647 56.287 -0.113 0.000 0.849 87 K CB 2.200 34.578 32.500 -0.204 0.000 1.411 87 K HN -0.007 nan 8.250 nan 0.000 0.432 88 V N 2.628 122.425 119.914 -0.196 0.000 2.667 88 V HA 0.580 4.700 4.120 0.000 0.000 0.308 88 V C -1.092 174.892 176.094 -0.182 0.000 1.048 88 V CA -0.658 61.619 62.300 -0.039 0.000 0.928 88 V CB 1.425 33.224 31.823 -0.039 0.000 1.004 88 V HN 0.620 nan 8.190 nan 0.000 0.444 89 F N 2.498 122.497 119.950 0.082 0.000 2.676 89 F HA 0.521 5.048 4.527 0.000 0.000 0.371 89 F C 0.141 175.979 175.800 0.063 0.000 1.141 89 F CA -0.838 57.222 58.000 0.100 0.000 1.133 89 F CB 1.379 40.489 39.000 0.184 0.000 1.376 89 F HN 0.311 nan 8.300 nan 0.000 0.491 90 K N 1.603 122.080 120.400 0.128 0.000 2.174 90 K HA 0.145 4.466 4.320 0.000 0.000 0.275 90 K C 0.319 176.988 176.600 0.113 0.000 1.015 90 K CA -0.662 55.676 56.287 0.084 0.000 0.933 90 K CB 0.454 32.979 32.500 0.041 0.000 1.025 90 K HN 0.357 nan 8.250 nan 0.000 0.463 91 N N 1.850 120.605 118.700 0.093 0.000 2.417 91 N HA -0.106 4.635 4.740 0.000 0.000 0.272 91 N C 0.180 175.774 175.510 0.141 0.000 1.304 91 N CA 0.246 53.365 53.050 0.115 0.000 0.906 91 N CB 0.572 39.121 38.487 0.103 0.000 1.135 91 N HN 0.697 nan 8.380 nan 0.000 0.483 92 S N 3.783 119.555 115.700 0.120 0.000 2.500 92 S HA -0.080 4.390 4.470 0.000 0.000 0.239 92 S C 1.103 175.771 174.600 0.113 0.000 0.989 92 S CA 0.707 58.975 58.200 0.113 0.000 0.951 92 S CB 0.039 63.290 63.200 0.085 0.000 0.759 92 S HN 0.593 nan 8.310 nan 0.000 0.523 93 K N 0.434 120.903 120.400 0.115 0.000 2.444 93 K HA 0.099 4.420 4.320 0.000 0.000 0.193 93 K C -0.021 176.654 176.600 0.124 0.000 1.024 93 K CA -0.226 56.117 56.287 0.094 0.000 1.077 93 K CB -0.255 32.289 32.500 0.073 0.000 0.833 93 K HN 0.571 nan 8.250 nan 0.000 0.517 94 Y N 3.010 123.333 120.300 0.038 0.000 2.632 94 Y HA -0.031 4.519 4.550 0.000 0.000 0.329 94 Y C -0.065 175.856 175.900 0.036 0.000 1.174 94 Y CA -0.591 57.535 58.100 0.043 0.000 1.469 94 Y CB 0.096 38.587 38.460 0.051 0.000 1.242 94 Y HN -0.079 nan 8.280 nan 0.000 0.540 95 N N 3.579 121.902 118.700 -0.628 0.000 2.511 95 N HA 0.082 4.823 4.740 0.000 0.000 0.249 95 N C 0.220 175.181 175.510 -0.914 0.000 0.971 95 N CA 0.205 52.936 53.050 -0.531 0.000 0.938 95 N CB 1.089 39.441 38.487 -0.226 0.000 1.131 95 N HN 0.704 nan 8.380 nan 0.000 0.505 96 S N 2.705 117.956 115.700 -0.747 0.000 2.555 96 S HA -0.014 4.456 4.470 0.000 0.000 0.230 96 S C 1.406 175.884 174.600 -0.203 0.000 0.978 96 S CA 0.416 58.319 58.200 -0.495 0.000 0.934 96 S CB -0.121 62.992 63.200 -0.144 0.000 0.766 96 S HN 0.539 nan 8.310 nan 0.000 0.533 97 L N 0.085 121.203 121.223 -0.176 0.000 2.425 97 L HA 0.269 4.609 4.340 0.000 0.000 0.215 97 L C 2.374 179.194 176.870 -0.084 0.000 1.065 97 L CA 0.595 55.380 54.840 -0.092 0.000 0.842 97 L CB -0.540 41.476 42.059 -0.073 0.000 1.033 97 L HN 0.169 nan 8.230 nan 0.000 0.474 98 T N -0.078 114.405 114.554 -0.118 0.000 3.037 98 T HA 0.185 4.535 4.350 0.000 0.000 0.251 98 T C 1.066 175.732 174.700 -0.057 0.000 1.079 98 T CA 0.085 62.136 62.100 -0.081 0.000 1.067 98 T CB 0.269 69.089 68.868 -0.080 0.000 0.948 98 T HN 0.162 nan 8.240 nan 0.000 0.496 99 I N 0.443 120.958 120.570 -0.092 0.000 5.699 99 I HA -0.195 3.975 4.170 0.000 0.000 0.195 99 I C 0.276 176.471 176.117 0.130 0.000 1.815 99 I CA 0.126 61.464 61.300 0.063 0.000 2.028 99 I CB -2.868 35.180 38.000 0.079 0.000 3.376 99 I HN 0.285 nan 8.210 nan 0.000 0.177 100 N N 3.379 122.104 118.700 0.041 0.000 2.518 100 N HA 0.136 4.877 4.740 0.000 0.000 0.266 100 N C 0.687 176.296 175.510 0.164 0.000 1.196 100 N CA 0.630 53.725 53.050 0.076 0.000 0.947 100 N CB 0.262 38.762 38.487 0.021 0.000 1.098 100 N HN 0.259 nan 8.380 nan 0.000 0.450 101 N N 0.717 119.512 118.700 0.159 0.000 2.746 101 N HA -0.220 4.521 4.740 0.000 0.000 0.250 101 N C -1.306 174.370 175.510 0.277 0.000 1.055 101 N CA 0.403 53.564 53.050 0.184 0.000 0.699 101 N CB -1.333 37.250 38.487 0.161 0.000 0.919 101 N HN 0.622 nan 8.380 nan 0.000 0.548 102 D N 0.997 121.529 120.400 0.220 0.000 2.551 102 D HA 0.354 4.994 4.640 0.000 0.000 0.223 102 D C -0.181 176.124 176.300 0.008 0.000 1.144 102 D CA -0.041 54.042 54.000 0.139 0.000 1.025 102 D CB 0.016 40.960 40.800 0.240 0.000 1.085 102 D HN 0.341 nan 8.370 nan 0.000 0.506 103 I N 1.485 122.023 120.570 -0.054 0.000 2.841 103 I HA 0.374 4.544 4.170 0.000 0.000 0.298 103 I C -1.375 174.712 176.117 -0.050 0.000 1.304 103 I CA -0.378 60.899 61.300 -0.039 0.000 1.019 103 I CB 2.137 40.142 38.000 0.008 0.000 1.282 103 I HN 0.022 nan 8.210 nan 0.000 0.432 104 T N 7.079 121.619 114.554 -0.022 0.000 2.952 104 T HA 0.592 4.943 4.350 0.000 0.000 0.305 104 T C -0.779 173.982 174.700 0.102 0.000 1.064 104 T CA -0.415 61.705 62.100 0.034 0.000 1.008 104 T CB 1.833 70.692 68.868 -0.015 0.000 1.078 104 T HN 0.372 nan 8.240 nan 0.000 0.459 105 L N 3.601 124.949 121.223 0.208 0.000 2.309 105 L HA 0.629 4.969 4.340 0.000 0.000 0.282 105 L C -0.766 176.346 176.870 0.404 0.000 1.036 105 L CA -0.868 54.155 54.840 0.306 0.000 0.806 105 L CB 1.181 43.438 42.059 0.329 0.000 1.220 105 L HN 0.367 nan 8.230 nan 0.000 0.429 106 L N 3.727 125.155 121.223 0.342 0.000 2.349 106 L HA 0.420 4.760 4.340 0.000 0.000 0.278 106 L C -0.412 176.496 176.870 0.063 0.000 0.996 106 L CA -0.833 54.133 54.840 0.209 0.000 0.825 106 L CB 1.864 43.993 42.059 0.118 0.000 1.243 106 L HN 0.381 nan 8.230 nan 0.000 0.412 107 K N 4.746 125.047 120.400 -0.164 0.000 2.267 107 K HA 0.441 4.761 4.320 0.000 0.000 0.282 107 K C -0.689 175.692 176.600 -0.365 0.000 1.078 107 K CA -0.145 55.711 56.287 -0.719 0.000 0.903 107 K CB 0.328 32.333 32.500 -0.824 0.000 1.111 107 K HN 0.472 nan 8.250 nan 0.000 0.475 108 L N 2.967 123.977 121.223 -0.354 0.000 2.452 108 L HA 0.082 4.423 4.340 0.000 0.000 0.267 108 L C 1.410 178.189 176.870 -0.153 0.000 1.188 108 L CA 0.058 54.793 54.840 -0.175 0.000 0.821 108 L CB 1.080 43.073 42.059 -0.111 0.000 1.102 108 L HN 0.913 nan 8.230 nan 0.000 0.470 109 S N -0.552 115.096 115.700 -0.086 0.000 2.478 109 S HA 0.010 4.480 4.470 0.000 0.000 0.222 109 S C 0.755 175.320 174.600 -0.057 0.000 1.008 109 S CA 0.041 58.199 58.200 -0.071 0.000 0.928 109 S CB 0.218 63.390 63.200 -0.046 0.000 0.781 109 S HN 0.668 nan 8.310 nan 0.000 0.518 110 T N 2.389 116.914 114.554 -0.048 0.000 2.906 110 T HA 0.718 5.068 4.350 0.000 0.000 0.302 110 T C -0.231 174.450 174.700 -0.032 0.000 1.002 110 T CA -0.371 61.710 62.100 -0.032 0.000 0.988 110 T CB 1.266 70.124 68.868 -0.016 0.000 0.972 110 T HN 0.541 nan 8.240 nan 0.000 0.447 111 A N 3.002 125.797 122.820 -0.043 0.000 2.466 111 A HA 0.692 5.013 4.320 0.000 0.000 0.238 111 A C 0.866 178.445 177.584 -0.009 0.000 1.074 111 A CA -0.297 51.712 52.037 -0.046 0.000 0.774 111 A CB -0.014 18.939 19.000 -0.079 0.000 1.015 111 A HN 1.031 nan 8.150 nan 0.000 0.498 112 A N 1.198 124.034 122.820 0.027 0.000 2.386 112 A HA 0.505 4.825 4.320 0.000 0.000 0.248 112 A C 0.740 178.379 177.584 0.092 0.000 1.082 112 A CA 0.508 52.617 52.037 0.121 0.000 0.789 112 A CB 0.079 19.251 19.000 0.287 0.000 1.025 112 A HN 1.813 nan 8.150 nan 0.000 0.490 113 S N 2.350 118.150 115.700 0.168 0.000 2.488 113 S HA 0.548 5.018 4.470 0.000 0.000 0.310 113 S C -0.463 174.316 174.600 0.298 0.000 1.093 113 S CA -0.686 57.603 58.200 0.147 0.000 1.129 113 S CB -0.629 62.621 63.200 0.084 0.000 0.989 113 S HN 0.365 nan 8.310 nan 0.000 0.479 114 F N 3.472 123.449 119.950 0.046 0.000 2.589 114 F HA 0.434 4.961 4.527 0.001 0.000 0.352 114 F C 1.513 177.336 175.800 0.038 0.000 1.168 114 F CA -0.089 57.942 58.000 0.051 0.000 1.353 114 F CB 0.476 39.513 39.000 0.061 0.000 1.116 114 F HN 0.861 nan 8.300 nan 0.000 0.608 115 S N 1.130 116.945 115.700 0.191 0.000 2.806 115 S HA 0.231 4.701 4.470 0.000 0.000 0.294 115 S C 0.068 174.689 174.600 0.035 0.000 1.239 115 S CA -0.553 57.706 58.200 0.099 0.000 1.052 115 S CB 0.690 63.939 63.200 0.082 0.000 1.332 115 S HN 0.237 nan 8.310 nan 0.000 0.516 116 Q N 1.260 121.065 119.800 0.008 0.000 2.291 116 Q HA 0.128 4.468 4.340 0.000 0.000 0.205 116 Q C 1.707 177.669 176.000 -0.063 0.000 0.970 116 Q CA 1.962 57.749 55.803 -0.027 0.000 0.876 116 Q CB -1.038 27.680 28.738 -0.034 0.000 0.935 116 Q HN 0.916 nan 8.270 nan 0.000 0.455 117 T N -3.825 110.697 114.554 -0.054 0.000 3.001 117 T HA 0.368 4.718 4.350 0.000 0.000 0.251 117 T C 0.275 174.918 174.700 -0.095 0.000 1.040 117 T CA -0.268 61.783 62.100 -0.082 0.000 0.985 117 T CB 0.248 69.087 68.868 -0.048 0.000 1.011 117 T HN -0.006 nan 8.240 nan 0.000 0.509 118 V N 2.563 122.421 119.914 -0.092 0.000 2.483 118 V HA 0.824 4.944 4.120 0.000 0.000 0.297 118 V C -0.390 175.432 176.094 -0.453 0.000 1.027 118 V CA -0.408 61.793 62.300 -0.165 0.000 0.855 118 V CB 1.218 33.034 31.823 -0.012 0.000 0.995 118 V HN 0.727 nan 8.190 nan 0.000 0.424 119 S N 3.275 118.531 115.700 -0.740 0.000 2.643 119 S HA 0.889 5.359 4.470 0.000 0.000 0.266 119 S C -0.761 173.509 174.600 -0.550 0.000 1.130 119 S CA -0.228 57.350 58.200 -1.037 0.000 0.817 119 S CB 1.553 64.571 63.200 -0.304 0.000 1.107 119 S HN 1.623 nan 8.310 nan 0.000 0.471 120 A N 0.354 123.039 122.820 -0.225 0.000 2.294 120 A HA 0.864 5.184 4.320 0.000 0.000 0.330 120 A C 0.053 177.701 177.584 0.107 0.000 1.133 120 A CA -0.596 51.503 52.037 0.103 0.000 0.836 120 A CB 1.233 20.365 19.000 0.219 0.000 1.190 120 A HN 1.673 nan 8.150 nan 0.000 0.492 121 V N 0.482 120.312 119.914 -0.139 0.000 2.997 121 V HA 0.411 4.531 4.120 0.000 0.000 0.311 121 V C 0.077 175.970 176.094 -0.335 0.000 1.066 121 V CA -0.598 61.282 62.300 -0.701 0.000 1.039 121 V CB 1.162 32.275 31.823 -1.183 0.000 1.081 121 V HN 1.001 nan 8.190 nan 0.000 0.467 122 C N 5.301 124.423 119.300 -0.298 0.000 2.463 122 C HA 0.522 4.982 4.460 0.000 0.000 0.380 122 C C -0.046 174.857 174.990 -0.144 0.000 1.264 122 C CA -0.776 58.151 59.018 -0.151 0.000 2.161 122 C CB 0.419 28.101 27.740 -0.098 0.000 2.515 122 C HN 0.692 nan 8.230 nan 0.000 0.565 123 L N 4.887 126.058 121.223 -0.085 0.000 2.307 123 L HA 0.599 4.940 4.340 0.000 0.000 0.282 123 L C -1.563 175.296 176.870 -0.017 0.000 1.051 123 L CA -1.074 53.728 54.840 -0.063 0.000 0.804 123 L CB 0.451 42.472 42.059 -0.063 0.000 1.197 123 L HN 0.598 nan 8.230 nan 0.000 0.431 124 P HA 0.510 nan 4.420 nan 0.000 0.287 124 P C -1.126 176.200 177.300 0.043 0.000 1.296 124 P CA -0.672 62.483 63.100 0.090 0.000 0.811 124 P CB 0.907 32.736 31.700 0.215 0.000 1.211 125 S N -0.999 114.724 115.700 0.040 0.000 2.654 125 S HA 0.449 4.919 4.470 0.000 0.000 0.283 125 S C 1.304 175.916 174.600 0.021 0.000 1.180 125 S CA -0.048 58.158 58.200 0.010 0.000 1.021 125 S CB 1.339 64.533 63.200 -0.010 0.000 1.018 125 S HN 0.562 nan 8.310 nan 0.000 0.532 126 A N 1.812 124.636 122.820 0.007 0.000 1.978 126 A HA -0.104 4.216 4.320 0.000 0.000 0.220 126 A C 2.031 179.620 177.584 0.008 0.000 1.170 126 A CA 2.046 54.090 52.037 0.011 0.000 0.636 126 A CB -0.839 18.162 19.000 0.001 0.000 0.810 126 A HN 0.877 nan 8.150 nan 0.000 0.448 127 S N -0.093 115.602 115.700 -0.008 0.000 2.631 127 S HA 0.115 4.585 4.470 0.000 0.000 0.217 127 S C -0.287 174.287 174.600 -0.043 0.000 0.958 127 S CA -0.061 58.126 58.200 -0.021 0.000 0.920 127 S CB -0.613 62.572 63.200 -0.026 0.000 0.776 127 S HN 0.446 nan 8.310 nan 0.000 0.517 128 D N 2.032 122.406 120.400 -0.042 0.000 2.357 128 D HA 0.441 5.082 4.640 0.000 0.000 0.242 128 D C -0.447 175.760 176.300 -0.155 0.000 1.153 128 D CA 0.146 54.062 54.000 -0.139 0.000 0.918 128 D CB 0.564 41.262 40.800 -0.170 0.000 1.181 128 D HN 0.464 nan 8.370 nan 0.000 0.435 129 D N -0.230 119.960 120.400 -0.349 0.000 2.629 129 D HA 0.391 5.031 4.640 0.000 0.000 0.250 129 D C -1.665 174.341 176.300 -0.490 0.000 1.126 129 D CA -0.638 53.217 54.000 -0.242 0.000 0.852 129 D CB 0.558 41.265 40.800 -0.155 0.000 1.335 129 D HN 0.186 nan 8.370 nan 0.000 0.518 130 F N 2.596 122.541 119.950 -0.008 0.000 2.500 130 F HA 0.565 5.092 4.527 -0.000 0.000 0.349 130 F C 0.485 176.282 175.800 -0.005 0.000 1.127 130 F CA -0.922 57.074 58.000 -0.007 0.000 0.998 130 F CB 1.898 40.893 39.000 -0.009 0.000 1.237 130 F HN 0.450 nan 8.300 nan 0.000 0.439 131 A N 2.394 125.289 122.820 0.124 0.000 2.371 131 A HA 0.690 5.011 4.320 0.000 0.000 0.257 131 A C 0.229 177.861 177.584 0.081 0.000 1.089 131 A CA -0.305 51.776 52.037 0.074 0.000 0.794 131 A CB 0.239 19.261 19.000 0.037 0.000 1.029 131 A HN 0.894 nan 8.150 nan 0.000 0.488 132 A N 0.662 123.515 122.820 0.054 0.000 2.546 132 A HA 0.475 4.795 4.320 0.000 0.000 0.243 132 A C 1.522 179.129 177.584 0.037 0.000 1.063 132 A CA 0.884 52.945 52.037 0.041 0.000 0.757 132 A CB -0.748 18.269 19.000 0.028 0.000 0.991 132 A HN 2.714 nan 8.150 nan 0.000 0.503 133 G N 1.942 110.762 108.800 0.034 0.000 2.218 133 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 133 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 133 G C 0.412 175.334 174.900 0.037 0.000 0.994 133 G CA 0.193 45.311 45.100 0.029 0.000 0.637 133 G HN 1.246 nan 8.290 nan 0.000 0.505 134 T N 2.372 116.957 114.554 0.052 0.000 2.930 134 T HA 0.454 4.804 4.350 0.000 0.000 0.306 134 T C 0.529 175.253 174.700 0.041 0.000 1.045 134 T CA 0.784 62.922 62.100 0.064 0.000 1.134 134 T CB 1.332 70.266 68.868 0.110 0.000 0.961 134 T HN 0.222 nan 8.240 nan 0.000 0.545 135 T N 3.576 118.154 114.554 0.039 0.000 2.727 135 T HA 0.311 4.661 4.350 0.000 0.000 0.295 135 T C 0.361 175.077 174.700 0.026 0.000 0.915 135 T CA -0.488 61.630 62.100 0.029 0.000 1.066 135 T CB -0.398 68.491 68.868 0.035 0.000 0.891 135 T HN 0.673 nan 8.240 nan 0.000 0.516 136 C N 3.093 122.393 119.300 -0.001 0.000 2.564 136 C HA 0.860 5.321 4.460 0.000 0.000 0.381 136 C C 0.218 175.186 174.990 -0.037 0.000 1.297 136 C CA -0.625 58.377 59.018 -0.026 0.000 1.846 136 C CB 1.509 29.206 27.740 -0.072 0.000 2.198 136 C HN 0.597 nan 8.230 nan 0.000 0.507 137 V N 0.319 120.185 119.914 -0.079 0.000 2.789 137 V HA 0.716 4.836 4.120 0.000 0.000 0.311 137 V C -0.294 175.657 176.094 -0.238 0.000 1.073 137 V CA -0.173 62.032 62.300 -0.159 0.000 0.921 137 V CB 2.057 33.771 31.823 -0.182 0.000 1.009 137 V HN 0.959 nan 8.190 nan 0.000 0.426 138 T N 2.307 116.700 114.554 -0.268 0.000 2.893 138 T HA 0.786 5.136 4.350 0.000 0.000 0.293 138 T C -0.683 173.807 174.700 -0.350 0.000 1.027 138 T CA -0.077 61.868 62.100 -0.258 0.000 0.988 138 T CB 1.604 70.382 68.868 -0.150 0.000 1.043 138 T HN 1.093 nan 8.240 nan 0.000 0.461 139 T N 0.425 114.763 114.554 -0.359 0.000 2.909 139 T HA 0.908 5.258 4.350 0.000 0.000 0.299 139 T C -0.125 174.374 174.700 -0.335 0.000 1.073 139 T CA -0.285 61.555 62.100 -0.434 0.000 0.999 139 T CB 1.673 70.124 68.868 -0.695 0.000 1.098 139 T HN 1.180 nan 8.240 nan 0.000 0.477 140 G N 0.013 108.570 108.800 -0.406 0.000 2.316 140 G HA2 0.371 4.331 3.960 0.000 0.000 0.296 140 G HA3 0.371 4.331 3.960 0.000 0.000 0.296 140 G C -1.193 173.451 174.900 -0.426 0.000 1.399 140 G CA -0.791 44.084 45.100 -0.376 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.565 141 W N 1.321 122.518 121.300 -0.172 0.000 3.325 141 W HA 0.368 5.029 4.660 0.001 0.000 0.370 141 W C 1.190 177.607 176.519 -0.170 0.000 1.169 141 W CA -0.029 57.154 57.345 -0.270 0.000 1.874 141 W CB 0.505 29.570 29.460 -0.659 0.000 1.076 141 W HN 0.792 nan 8.180 nan 0.000 0.684 142 G N 0.812 109.674 108.800 0.103 0.000 2.667 142 G HA2 0.287 4.247 3.960 0.000 0.000 0.250 142 G HA3 0.287 4.247 3.960 0.000 0.000 0.250 142 G C 0.154 175.109 174.900 0.093 0.000 1.212 142 G CA -0.726 44.450 45.100 0.127 0.000 0.874 142 G HN -0.013 nan 8.290 nan 0.000 0.561 143 L N -0.123 121.161 121.223 0.102 0.000 2.605 143 L HA -0.045 4.295 4.340 0.000 0.000 0.296 143 L C 2.096 179.002 176.870 0.059 0.000 1.255 143 L CA 0.632 55.519 54.840 0.078 0.000 0.879 143 L CB 0.058 42.166 42.059 0.082 0.000 1.124 143 L HN 0.794 nan 8.230 nan 0.000 0.507 144 T N -0.596 113.984 114.554 0.044 0.000 3.081 144 T HA 0.188 4.539 4.350 0.000 0.000 0.250 144 T C 0.537 175.262 174.700 0.042 0.000 1.100 144 T CA -0.103 62.017 62.100 0.033 0.000 1.038 144 T CB 0.122 69.002 68.868 0.021 0.000 0.962 144 T HN 0.673 nan 8.240 nan 0.000 0.516 145 R N -0.449 120.083 120.500 0.054 0.000 2.561 145 R HA 0.472 4.812 4.340 0.000 0.000 0.266 145 R C -1.390 174.969 176.300 0.098 0.000 1.091 145 R CA -0.961 55.183 56.100 0.073 0.000 0.927 145 R CB 0.653 30.984 30.300 0.052 0.000 1.240 145 R HN 0.143 nan 8.270 nan 0.000 0.449 146 Y N 0.000 120.312 120.300 0.020 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.024 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