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 1gmc_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 0.000 176.113 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 5.474 125.390 119.914 0.005 0.000 2.498 17 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 17 V C 0.840 176.937 176.094 0.004 0.000 1.048 17 V CA 0.084 62.392 62.300 0.014 0.000 0.967 17 V CB 0.968 32.807 31.823 0.026 0.000 0.988 17 V HN 1.008 nan 8.190 nan 0.000 0.473 18 N N 1.836 120.539 118.700 0.006 0.000 2.776 18 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 18 N C 0.635 176.143 175.510 -0.003 0.000 1.112 18 N CA 0.495 53.547 53.050 0.004 0.000 0.733 18 N CB -0.651 37.839 38.487 0.006 0.000 1.097 18 N HN 0.924 nan 8.380 nan 0.000 0.558 19 G N 0.177 108.970 108.800 -0.011 0.000 2.510 19 G HA2 0.561 4.521 3.960 -0.000 0.000 0.280 19 G HA3 0.561 4.521 3.960 -0.000 0.000 0.280 19 G C -0.094 174.802 174.900 -0.008 0.000 1.386 19 G CA -0.102 44.987 45.100 -0.019 0.000 1.047 19 G HN 0.403 nan 8.290 nan 0.000 0.527 20 E N -1.724 118.474 120.200 -0.004 0.000 2.446 20 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 20 E C -1.117 175.495 176.600 0.021 0.000 0.969 20 E CA -0.851 55.557 56.400 0.013 0.000 0.800 20 E CB 1.804 31.520 29.700 0.026 0.000 1.341 20 E HN 0.367 nan 8.360 nan 0.000 0.460 21 E N 0.242 120.468 120.200 0.044 0.000 2.338 21 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 21 E C -0.766 175.908 176.600 0.124 0.000 1.029 21 E CA -0.292 56.161 56.400 0.087 0.000 0.872 21 E CB 0.989 30.761 29.700 0.122 0.000 1.015 21 E HN 0.530 nan 8.360 nan 0.000 0.417 22 A N 3.215 126.149 122.820 0.191 0.000 2.271 22 A HA 0.333 4.653 4.320 -0.000 0.000 0.288 22 A C -0.384 177.230 177.584 0.049 0.000 1.094 22 A CA -0.663 51.485 52.037 0.185 0.000 0.828 22 A CB 0.858 20.053 19.000 0.325 0.000 1.091 22 A HN 0.484 nan 8.150 nan 0.000 0.493 23 V N 2.214 122.058 119.914 -0.118 0.000 2.637 23 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 23 V C -2.057 173.792 176.094 -0.409 0.000 1.046 23 V CA -0.818 61.322 62.300 -0.267 0.000 1.066 23 V CB 0.738 32.400 31.823 -0.269 0.000 0.968 23 V HN 0.727 nan 8.190 nan 0.000 0.483 24 P HA 0.221 nan 4.420 nan 0.000 0.267 24 P C 0.866 177.941 177.300 -0.375 0.000 1.209 24 P CA 1.259 63.889 63.100 -0.782 0.000 0.763 24 P CB 0.597 31.721 31.700 -0.960 0.000 0.816 25 G N 2.858 111.522 108.800 -0.226 0.000 2.184 25 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 25 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 25 G C 1.102 175.823 174.900 -0.297 0.000 0.975 25 G CA 0.581 45.567 45.100 -0.190 0.000 0.642 25 G HN 0.587 nan 8.290 nan 0.000 0.536 26 S N -1.755 113.689 115.700 -0.428 0.000 2.561 26 S HA 0.175 4.645 4.470 -0.000 0.000 0.225 26 S C 0.656 174.665 174.600 -0.985 0.000 0.977 26 S CA 0.634 58.416 58.200 -0.696 0.000 0.926 26 S CB -0.251 62.448 63.200 -0.835 0.000 0.769 26 S HN 0.654 nan 8.310 nan 0.000 0.533 27 W N 2.260 123.258 121.300 -0.503 0.000 2.148 27 W HA 0.411 5.071 4.660 -0.000 0.000 0.288 27 W C -2.003 173.943 176.519 -0.954 0.000 0.920 27 W CA -2.156 54.633 57.345 -0.926 0.000 1.904 27 W CB 1.154 30.232 29.460 -0.637 0.000 2.083 27 W HN 0.065 nan 8.180 nan 0.000 0.398 28 P HA -0.226 nan 4.420 nan 0.000 0.218 28 P C 0.958 178.117 177.300 -0.236 0.000 1.146 28 P CA 1.889 64.767 63.100 -0.370 0.000 0.813 28 P CB 0.071 31.610 31.700 -0.268 0.000 0.778 29 W N 0.032 121.343 121.300 0.018 0.000 2.770 29 W HA 0.280 4.940 4.660 -0.000 0.000 0.256 29 W C 0.821 177.376 176.519 0.060 0.000 1.291 29 W CA -0.427 56.920 57.345 0.003 0.000 1.396 29 W CB -1.659 27.803 29.460 0.002 0.000 1.114 29 W HN -0.135 nan 8.180 nan 0.000 0.637 30 Q N 2.979 122.744 119.800 -0.057 0.000 2.244 30 Q HA 0.251 4.591 4.340 -0.000 0.000 0.278 30 Q C -0.149 175.965 176.000 0.190 0.000 1.093 30 Q CA 0.023 55.885 55.803 0.098 0.000 0.916 30 Q CB 0.704 29.413 28.738 -0.048 0.000 1.159 30 Q HN 0.275 nan 8.270 nan 0.000 0.384 31 V N 0.994 121.040 119.914 0.220 0.000 3.019 31 V HA 0.839 4.959 4.120 -0.000 0.000 0.317 31 V C -0.507 175.710 176.094 0.205 0.000 1.094 31 V CA -0.818 61.598 62.300 0.192 0.000 1.000 31 V CB 2.082 33.984 31.823 0.131 0.000 1.060 31 V HN 0.670 nan 8.190 nan 0.000 0.443 32 S N 1.949 117.697 115.700 0.080 0.000 2.498 32 S HA 0.670 5.140 4.470 -0.000 0.000 0.317 32 S C -0.763 173.746 174.600 -0.151 0.000 1.090 32 S CA -0.699 57.490 58.200 -0.018 0.000 1.089 32 S CB 0.494 63.539 63.200 -0.258 0.000 0.997 32 S HN 0.755 nan 8.310 nan 0.000 0.470 33 L N 4.978 125.990 121.223 -0.351 0.000 2.265 33 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 33 L C 0.190 176.668 176.870 -0.654 0.000 1.058 33 L CA -0.285 54.252 54.840 -0.505 0.000 0.809 33 L CB 1.075 42.676 42.059 -0.764 0.000 1.179 33 L HN 0.633 nan 8.230 nan 0.000 0.429 34 Q N 1.643 121.346 119.800 -0.162 0.000 2.377 34 Q HA 0.290 4.630 4.340 -0.000 0.000 0.271 34 Q C -1.021 175.218 176.000 0.398 0.000 1.077 34 Q CA -1.019 54.843 55.803 0.098 0.000 0.820 34 Q CB 2.742 31.495 28.738 0.024 0.000 1.347 34 Q HN 0.622 nan 8.270 nan 0.000 0.444 35 D N 0.441 121.119 120.400 0.463 0.000 2.433 35 D HA -0.016 4.624 4.640 -0.000 0.000 0.255 35 D C 0.723 177.103 176.300 0.134 0.000 1.226 35 D CA -0.470 53.663 54.000 0.222 0.000 1.015 35 D CB 0.576 41.403 40.800 0.045 0.000 1.091 35 D HN 0.558 nan 8.370 nan 0.000 0.527 36 K N -1.281 119.159 120.400 0.065 0.000 2.442 36 K HA -0.118 4.202 4.320 -0.000 0.000 0.198 36 K C 1.201 177.828 176.600 0.045 0.000 1.044 36 K CA 0.969 57.283 56.287 0.044 0.000 0.948 36 K CB -0.462 32.048 32.500 0.018 0.000 0.762 36 K HN 0.318 nan 8.250 nan 0.000 0.472 37 T N 0.086 114.676 114.554 0.061 0.000 3.023 37 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 37 T C 1.163 175.918 174.700 0.092 0.000 1.093 37 T CA 1.210 63.347 62.100 0.062 0.000 1.129 37 T CB -0.132 68.768 68.868 0.053 0.000 0.899 37 T HN 0.704 nan 8.240 nan 0.000 0.491 38 G N 0.742 109.613 108.800 0.118 0.000 2.179 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 38 G C 0.056 175.043 174.900 0.146 0.000 0.990 38 G CA -0.217 44.942 45.100 0.097 0.000 0.646 38 G HN 0.511 nan 8.290 nan 0.000 0.517 39 F N 2.930 122.915 119.950 0.058 0.000 2.504 39 F HA 0.588 5.115 4.527 -0.000 0.000 0.369 39 F C 0.848 176.737 175.800 0.148 0.000 1.082 39 F CA -0.812 57.242 58.000 0.091 0.000 1.216 39 F CB 0.408 39.462 39.000 0.089 0.000 1.108 39 F HN 0.311 nan 8.300 nan 0.000 0.554 40 H N 7.090 125.811 119.070 -0.582 0.000 2.878 40 H HA 0.203 4.759 4.556 -0.000 0.000 0.290 40 H C 0.050 174.977 175.328 -0.667 0.000 1.065 40 H CA 0.007 55.726 56.048 -0.549 0.000 1.477 40 H CB 0.271 29.705 29.762 -0.547 0.000 1.484 40 H HN 0.588 nan 8.280 nan 0.000 0.504 41 F N 1.293 120.784 119.950 -0.764 0.000 2.752 41 F HA 0.436 4.963 4.527 0.000 0.000 0.310 41 F C -0.362 175.178 175.800 -0.432 0.000 1.097 41 F CA -0.802 56.938 58.000 -0.434 0.000 1.238 41 F CB -0.024 38.974 39.000 -0.004 0.000 1.061 41 F HN 0.428 nan 8.300 nan 0.000 0.591 42 c N 0.639 118.497 118.600 -1.238 0.000 3.284 42 c HA 0.733 5.303 4.570 -0.000 0.000 0.338 42 c C 0.568 174.327 174.090 -0.552 0.000 1.237 42 c CA -0.638 55.278 56.329 -0.688 0.000 1.276 42 c CB 1.117 43.319 42.510 -0.513 0.000 1.601 42 c HN 0.716 nan 8.230 nan 0.000 0.494 43 G N 0.339 109.049 108.800 -0.149 0.000 2.531 43 G HA2 0.837 4.797 3.960 -0.000 0.000 0.313 43 G HA3 0.837 4.797 3.960 -0.000 0.000 0.313 43 G C -0.237 174.656 174.900 -0.011 0.000 1.238 43 G CA 0.194 45.320 45.100 0.043 0.000 0.994 43 G HN 1.408 nan 8.290 nan 0.000 0.493 44 G N -1.865 106.974 108.800 0.064 0.000 2.559 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 44 G C -1.436 173.545 174.900 0.136 0.000 1.424 44 G CA -0.293 44.845 45.100 0.063 0.000 0.786 44 G HN 0.837 nan 8.290 nan 0.000 0.485 45 S N -0.457 115.328 115.700 0.142 0.000 2.594 45 S HA 0.512 4.982 4.470 -0.000 0.000 0.296 45 S C -0.327 174.390 174.600 0.196 0.000 1.124 45 S CA -0.470 57.860 58.200 0.216 0.000 1.011 45 S CB 1.451 64.736 63.200 0.142 0.000 1.016 45 S HN 0.543 nan 8.310 nan 0.000 0.485 46 L N 4.070 125.448 121.223 0.257 0.000 2.410 46 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 46 L C 1.298 178.297 176.870 0.215 0.000 1.144 46 L CA 0.006 54.998 54.840 0.253 0.000 0.863 46 L CB 0.372 42.593 42.059 0.268 0.000 1.140 46 L HN 0.769 nan 8.230 nan 0.000 0.463 47 I N 0.608 121.306 120.570 0.213 0.000 3.968 47 I HA 0.257 4.427 4.170 -0.000 0.000 0.328 47 I C 0.367 176.617 176.117 0.220 0.000 1.290 47 I CA -0.139 61.247 61.300 0.142 0.000 1.163 47 I CB -0.167 37.865 38.000 0.053 0.000 1.024 47 I HN 0.783 nan 8.210 nan 0.000 0.413 48 N N 0.218 119.139 118.700 0.368 0.000 3.717 48 N HA 0.023 4.763 4.740 -0.000 0.000 0.239 48 N C -0.542 175.217 175.510 0.415 0.000 1.388 48 N CA -0.631 52.672 53.050 0.423 0.000 0.828 48 N CB 0.518 39.155 38.487 0.249 0.000 1.468 48 N HN -0.026 nan 8.380 nan 0.000 0.445 49 E N -0.248 119.932 120.200 -0.034 0.000 2.331 49 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 49 E C 0.328 176.904 176.600 -0.040 0.000 1.008 49 E CA 0.933 57.147 56.400 -0.311 0.000 0.843 49 E CB -0.139 29.206 29.700 -0.592 0.000 0.761 49 E HN 0.382 nan 8.360 nan 0.000 0.507 50 N N -1.165 117.567 118.700 0.053 0.000 2.159 50 N HA 0.056 4.796 4.740 -0.000 0.000 0.217 50 N C -1.066 174.350 175.510 -0.157 0.000 1.223 50 N CA -0.016 52.989 53.050 -0.076 0.000 0.896 50 N CB 0.752 39.152 38.487 -0.145 0.000 1.064 50 N HN 0.020 nan 8.380 nan 0.000 0.518 51 W N 0.848 122.190 121.300 0.069 0.000 3.097 51 W HA 0.417 5.077 4.660 -0.000 0.000 0.335 51 W C -0.444 176.127 176.519 0.087 0.000 1.114 51 W CA -0.762 56.621 57.345 0.062 0.000 1.231 51 W CB 1.092 30.564 29.460 0.021 0.000 1.388 51 W HN -0.334 nan 8.180 nan 0.000 0.485 52 V N 3.060 123.175 119.914 0.336 0.000 2.769 52 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 52 V C -0.962 175.257 176.094 0.208 0.000 1.061 52 V CA -0.997 61.442 62.300 0.231 0.000 0.931 52 V CB 1.524 33.447 31.823 0.166 0.000 1.010 52 V HN 0.485 nan 8.190 nan 0.000 0.433 53 V N 2.360 122.356 119.914 0.136 0.000 2.513 53 V HA 0.938 5.058 4.120 -0.000 0.000 0.299 53 V C -0.144 175.981 176.094 0.051 0.000 1.035 53 V CA 0.325 62.676 62.300 0.086 0.000 0.889 53 V CB 0.893 32.737 31.823 0.035 0.000 0.988 53 V HN 1.304 nan 8.190 nan 0.000 0.440 54 T N 2.405 116.975 114.554 0.027 0.000 2.618 54 T HA 0.799 5.149 4.350 -0.000 0.000 0.286 54 T C -0.386 174.282 174.700 -0.054 0.000 1.027 54 T CA 0.060 62.150 62.100 -0.017 0.000 1.063 54 T CB 1.724 70.575 68.868 -0.030 0.000 1.440 54 T HN 1.592 nan 8.240 nan 0.000 0.505 55 A N 0.451 123.202 122.820 -0.116 0.000 2.327 55 A HA 0.717 5.037 4.320 -0.000 0.000 0.283 55 A C 1.440 178.880 177.584 -0.240 0.000 1.127 55 A CA 0.241 52.176 52.037 -0.170 0.000 0.810 55 A CB 0.293 19.132 19.000 -0.269 0.000 1.066 55 A HN 1.153 nan 8.150 nan 0.000 0.492 56 A N 1.154 123.791 122.820 -0.305 0.000 1.972 56 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 56 A C 1.735 179.066 177.584 -0.423 0.000 1.169 56 A CA 1.705 53.444 52.037 -0.495 0.000 0.635 56 A CB -0.911 17.440 19.000 -1.083 0.000 0.810 56 A HN 1.084 nan 8.150 nan 0.000 0.446 57 H N -1.923 116.966 119.070 -0.301 0.000 2.563 57 H HA 0.003 4.559 4.556 -0.000 0.000 0.272 57 H C 1.552 176.900 175.328 0.033 0.000 1.005 57 H CA 1.076 57.097 56.048 -0.045 0.000 1.171 57 H CB -0.709 29.105 29.762 0.086 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.602 58 c N 0.849 119.270 118.600 -0.298 0.000 2.446 58 c HA 0.138 4.708 4.570 -0.000 0.000 0.279 58 c C 2.037 176.179 174.090 0.087 0.000 1.366 58 c CA 0.997 57.283 56.329 -0.072 0.000 1.763 58 c CB -1.011 41.465 42.510 -0.057 0.000 1.929 58 c HN 0.919 nan 8.230 nan 0.000 0.509 59 G N 0.798 109.617 108.800 0.031 0.000 2.246 59 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.273 59 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.273 59 G C 0.053 174.970 174.900 0.029 0.000 1.055 59 G CA 0.312 45.429 45.100 0.029 0.000 0.851 59 G HN 0.420 nan 8.290 nan 0.000 0.500 60 V N 1.082 121.052 119.914 0.094 0.000 2.673 60 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 60 V C 1.272 177.398 176.094 0.053 0.000 1.046 60 V CA 0.901 63.283 62.300 0.137 0.000 1.126 60 V CB 0.890 32.807 31.823 0.156 0.000 0.934 60 V HN 0.892 nan 8.190 nan 0.000 0.487 61 T N -0.032 114.544 114.554 0.037 0.000 2.883 61 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 61 T C 0.991 175.700 174.700 0.015 0.000 1.041 61 T CA 0.090 62.193 62.100 0.005 0.000 1.007 61 T CB 1.533 70.388 68.868 -0.022 0.000 1.220 61 T HN 0.729 nan 8.240 nan 0.000 0.552 62 T N -1.805 112.746 114.554 -0.004 0.000 3.118 62 T HA 0.026 4.376 4.350 -0.000 0.000 0.260 62 T C 1.739 176.440 174.700 0.002 0.000 1.139 62 T CA 0.728 62.826 62.100 -0.005 0.000 1.085 62 T CB -0.662 68.193 68.868 -0.022 0.000 0.934 62 T HN 0.734 nan 8.240 nan 0.000 0.518 63 S N 0.003 115.705 115.700 0.003 0.000 2.575 63 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 63 S C 0.211 174.827 174.600 0.027 0.000 0.966 63 S CA -0.630 57.573 58.200 0.005 0.000 0.911 63 S CB -0.130 63.065 63.200 -0.008 0.000 0.780 63 S HN 0.397 nan 8.310 nan 0.000 0.514 64 D N 1.535 121.967 120.400 0.052 0.000 2.329 64 D HA 0.461 5.101 4.640 -0.000 0.000 0.246 64 D C -0.417 175.939 176.300 0.094 0.000 1.111 64 D CA -0.106 53.965 54.000 0.118 0.000 0.941 64 D CB 1.941 42.875 40.800 0.223 0.000 1.169 64 D HN 0.063 nan 8.370 nan 0.000 0.441 65 V N 1.004 120.978 119.914 0.101 0.000 2.769 65 V HA 0.315 4.435 4.120 -0.000 0.000 0.312 65 V C 0.096 176.205 176.094 0.026 0.000 1.061 65 V CA -0.902 61.428 62.300 0.051 0.000 0.931 65 V CB 2.213 34.058 31.823 0.038 0.000 1.010 65 V HN 0.226 nan 8.190 nan 0.000 0.433 66 V N 4.259 124.183 119.914 0.017 0.000 2.347 66 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 66 V C -0.184 175.917 176.094 0.011 0.000 1.021 66 V CA -0.438 61.867 62.300 0.008 0.000 0.847 66 V CB 1.672 33.513 31.823 0.031 0.000 0.990 66 V HN 0.628 nan 8.190 nan 0.000 0.444 67 V N 4.777 124.686 119.914 -0.009 0.000 2.394 67 V HA 0.818 4.938 4.120 -0.000 0.000 0.282 67 V C 0.449 176.565 176.094 0.035 0.000 1.031 67 V CA -0.302 61.994 62.300 -0.006 0.000 0.881 67 V CB 1.425 33.209 31.823 -0.065 0.000 0.982 67 V HN 0.958 nan 8.190 nan 0.000 0.451 68 A N 3.168 126.026 122.820 0.062 0.000 2.354 68 A HA 0.812 5.131 4.320 -0.000 0.000 0.321 68 A C 0.991 178.631 177.584 0.092 0.000 1.125 68 A CA -0.101 51.994 52.037 0.097 0.000 0.799 68 A CB 1.298 20.367 19.000 0.116 0.000 1.293 68 A HN 2.020 nan 8.150 nan 0.000 0.452 69 G N -0.194 108.666 108.800 0.100 0.000 2.179 69 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 69 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 69 G C 0.072 175.048 174.900 0.127 0.000 1.010 69 G CA 0.850 46.004 45.100 0.090 0.000 0.736 69 G HN 1.015 nan 8.290 nan 0.000 0.513 70 E N -1.288 119.020 120.200 0.181 0.000 2.191 70 E HA 0.675 5.025 4.350 -0.000 0.000 0.278 70 E C 0.580 177.448 176.600 0.448 0.000 0.972 70 E CA -0.999 55.532 56.400 0.218 0.000 0.804 70 E CB 0.625 30.366 29.700 0.067 0.000 1.110 70 E HN 0.237 nan 8.360 nan 0.000 0.394 71 F N 3.004 123.103 119.950 0.249 0.000 2.531 71 F HA 0.287 4.814 4.527 -0.000 0.000 0.273 71 F C 0.002 176.020 175.800 0.363 0.000 0.960 71 F CA -0.123 58.050 58.000 0.288 0.000 1.207 71 F CB 0.819 39.882 39.000 0.105 0.000 1.012 71 F HN 0.363 nan 8.300 nan 0.000 0.738 72 D N 1.270 121.669 120.400 -0.002 0.000 2.414 72 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 72 D C 0.353 176.611 176.300 -0.070 0.000 1.070 72 D CA -0.063 53.852 54.000 -0.142 0.000 0.839 72 D CB 1.712 42.503 40.800 -0.015 0.000 1.079 72 D HN 0.372 nan 8.370 nan 0.000 0.521 73 Q N 1.863 121.567 119.800 -0.160 0.000 2.437 73 Q HA -0.005 4.335 4.340 -0.000 0.000 0.210 73 Q C 1.468 177.389 176.000 -0.132 0.000 0.972 73 Q CA 0.686 56.342 55.803 -0.245 0.000 0.903 73 Q CB 0.423 28.905 28.738 -0.427 0.000 0.967 73 Q HN 0.553 nan 8.270 nan 0.000 0.486 74 G N 0.065 108.816 108.800 -0.082 0.000 2.939 74 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.210 74 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.210 74 G C 0.405 175.295 174.900 -0.017 0.000 1.160 74 G CA -0.174 44.900 45.100 -0.043 0.000 0.770 74 G HN 0.110 nan 8.290 nan 0.000 0.543 75 S N 0.219 115.916 115.700 -0.005 0.000 2.537 75 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 75 S C 1.488 176.095 174.600 0.011 0.000 1.272 75 S CA 0.194 58.406 58.200 0.020 0.000 1.050 75 S CB 1.235 64.468 63.200 0.056 0.000 0.961 75 S HN 0.319 nan 8.310 nan 0.000 0.496 76 S N 2.113 117.821 115.700 0.014 0.000 2.539 76 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 76 S C 0.997 175.607 174.600 0.016 0.000 0.987 76 S CA 0.285 58.491 58.200 0.010 0.000 0.929 76 S CB -0.029 63.175 63.200 0.007 0.000 0.832 76 S HN 0.711 nan 8.310 nan 0.000 0.492 77 S N 0.430 116.144 115.700 0.024 0.000 2.572 77 S HA 0.323 4.793 4.470 -0.000 0.000 0.228 77 S C -0.024 174.596 174.600 0.033 0.000 0.963 77 S CA -0.664 57.551 58.200 0.025 0.000 0.939 77 S CB -0.229 62.986 63.200 0.025 0.000 0.804 77 S HN 0.523 nan 8.310 nan 0.000 0.480 78 E N 2.381 122.605 120.200 0.040 0.000 2.266 78 E HA 0.205 4.555 4.350 -0.000 0.000 0.277 78 E C -0.413 176.210 176.600 0.038 0.000 1.018 78 E CA -0.607 55.823 56.400 0.050 0.000 0.840 78 E CB 0.890 30.635 29.700 0.075 0.000 1.082 78 E HN 0.485 nan 8.360 nan 0.000 0.395 79 K N 3.597 124.019 120.400 0.037 0.000 2.142 79 K HA 0.232 4.552 4.320 -0.000 0.000 0.250 79 K C 0.131 176.754 176.600 0.039 0.000 1.148 79 K CA -0.157 56.149 56.287 0.032 0.000 1.040 79 K CB -0.596 31.921 32.500 0.028 0.000 1.569 79 K HN 0.400 nan 8.250 nan 0.000 0.361 80 I N -1.307 119.285 120.570 0.036 0.000 2.664 80 I HA 0.268 4.438 4.170 -0.000 0.000 0.308 80 I C -0.711 175.428 176.117 0.036 0.000 0.984 80 I CA -1.264 60.060 61.300 0.039 0.000 1.213 80 I CB 1.355 39.371 38.000 0.028 0.000 1.379 80 I HN 0.412 nan 8.210 nan 0.000 0.501 81 Q N 3.390 123.217 119.800 0.045 0.000 2.348 81 Q HA 0.394 4.734 4.340 -0.000 0.000 0.265 81 Q C -1.261 174.760 176.000 0.035 0.000 0.998 81 Q CA -0.636 55.194 55.803 0.045 0.000 0.831 81 Q CB 2.132 30.910 28.738 0.066 0.000 1.251 81 Q HN 0.490 nan 8.270 nan 0.000 0.456 82 K N 3.511 123.925 120.400 0.024 0.000 2.266 82 K HA 0.337 4.657 4.320 -0.000 0.000 0.274 82 K C -0.839 175.772 176.600 0.018 0.000 1.090 82 K CA -0.130 56.167 56.287 0.016 0.000 0.925 82 K CB 0.517 33.023 32.500 0.010 0.000 1.225 82 K HN 0.367 nan 8.250 nan 0.000 0.458 83 L N 2.951 124.187 121.223 0.022 0.000 2.307 83 L HA 0.406 4.746 4.340 -0.000 0.000 0.282 83 L C -0.036 176.841 176.870 0.010 0.000 1.051 83 L CA -1.040 53.810 54.840 0.018 0.000 0.804 83 L CB 0.905 42.981 42.059 0.029 0.000 1.197 83 L HN 0.237 nan 8.230 nan 0.000 0.431 84 K N 2.511 122.911 120.400 -0.000 0.000 2.144 84 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 84 K C -0.620 175.971 176.600 -0.016 0.000 1.005 84 K CA -0.133 56.152 56.287 -0.004 0.000 0.932 84 K CB 1.130 33.624 32.500 -0.009 0.000 1.021 84 K HN 0.379 nan 8.250 nan 0.000 0.462 85 I N 2.614 123.178 120.570 -0.011 0.000 2.325 85 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 85 I C 0.870 176.963 176.117 -0.039 0.000 1.019 85 I CA -0.177 61.111 61.300 -0.021 0.000 1.302 85 I CB 1.670 39.673 38.000 0.005 0.000 1.401 85 I HN 0.779 nan 8.210 nan 0.000 0.485 86 A N 6.359 129.139 122.820 -0.066 0.000 1.878 86 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 86 A C 0.950 178.491 177.584 -0.072 0.000 1.192 86 A CA 1.078 53.074 52.037 -0.069 0.000 0.619 86 A CB 0.184 19.131 19.000 -0.089 0.000 0.837 86 A HN 0.694 nan 8.150 nan 0.000 0.446 87 K N -0.983 119.370 120.400 -0.079 0.000 2.542 87 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 87 K C -2.012 174.522 176.600 -0.110 0.000 0.932 87 K CA -0.567 55.630 56.287 -0.150 0.000 0.820 87 K CB 2.280 34.626 32.500 -0.257 0.000 1.345 87 K HN -0.009 nan 8.250 nan 0.000 0.432 88 V N 4.162 123.974 119.914 -0.171 0.000 2.427 88 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 88 V C -0.948 175.062 176.094 -0.139 0.000 1.034 88 V CA -0.486 61.794 62.300 -0.034 0.000 0.893 88 V CB 0.863 32.678 31.823 -0.012 0.000 0.982 88 V HN 0.569 nan 8.190 nan 0.000 0.452 89 F N 3.792 123.814 119.950 0.119 0.000 2.359 89 F HA 0.449 4.976 4.527 0.000 0.000 0.369 89 F C 0.360 176.209 175.800 0.081 0.000 1.084 89 F CA -0.583 57.491 58.000 0.123 0.000 1.096 89 F CB 1.270 40.387 39.000 0.196 0.000 1.335 89 F HN 0.319 nan 8.300 nan 0.000 0.457 90 K N 2.732 123.240 120.400 0.180 0.000 2.258 90 K HA 0.137 4.457 4.320 -0.000 0.000 0.284 90 K C 0.289 176.976 176.600 0.146 0.000 1.051 90 K CA -0.597 55.761 56.287 0.119 0.000 0.923 90 K CB 0.499 33.054 32.500 0.091 0.000 1.046 90 K HN 0.426 nan 8.250 nan 0.000 0.474 91 N N 2.504 121.276 118.700 0.120 0.000 2.365 91 N HA -0.109 4.631 4.740 -0.000 0.000 0.265 91 N C 0.576 176.182 175.510 0.160 0.000 1.288 91 N CA 0.633 53.759 53.050 0.127 0.000 0.869 91 N CB 0.952 39.502 38.487 0.105 0.000 1.071 91 N HN 0.623 nan 8.380 nan 0.000 0.480 92 S N 3.156 118.933 115.700 0.128 0.000 2.465 92 S HA -0.062 4.408 4.470 -0.000 0.000 0.241 92 S C 1.118 175.780 174.600 0.103 0.000 1.000 92 S CA 1.156 59.423 58.200 0.112 0.000 0.964 92 S CB 0.082 63.333 63.200 0.086 0.000 0.763 92 S HN 0.641 nan 8.310 nan 0.000 0.512 93 K N -0.312 120.154 120.400 0.111 0.000 2.404 93 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 93 K C 0.087 176.759 176.600 0.121 0.000 1.023 93 K CA -0.320 56.021 56.287 0.089 0.000 1.094 93 K CB 0.069 32.613 32.500 0.073 0.000 0.841 93 K HN 0.387 nan 8.250 nan 0.000 0.523 94 Y N 2.992 123.316 120.300 0.040 0.000 2.717 94 Y HA -0.049 4.501 4.550 -0.000 0.000 0.330 94 Y C -0.190 175.733 175.900 0.038 0.000 1.217 94 Y CA -0.497 57.629 58.100 0.044 0.000 1.506 94 Y CB 0.134 38.629 38.460 0.057 0.000 1.268 94 Y HN -0.041 nan 8.280 nan 0.000 0.561 95 N N 3.556 121.911 118.700 -0.574 0.000 2.479 95 N HA 0.093 4.833 4.740 -0.000 0.000 0.261 95 N C 0.306 175.324 175.510 -0.821 0.000 0.979 95 N CA 0.277 52.996 53.050 -0.552 0.000 0.930 95 N CB 1.283 39.637 38.487 -0.221 0.000 1.172 95 N HN 0.748 nan 8.380 nan 0.000 0.499 96 S N 2.991 118.212 115.700 -0.797 0.000 2.453 96 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 96 S C 1.671 176.160 174.600 -0.186 0.000 1.005 96 S CA 0.496 58.425 58.200 -0.452 0.000 0.949 96 S CB -0.011 63.071 63.200 -0.196 0.000 0.774 96 S HN 0.421 nan 8.310 nan 0.000 0.510 97 L N 2.306 123.428 121.223 -0.169 0.000 2.109 97 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 97 L C 2.774 179.599 176.870 -0.076 0.000 1.086 97 L CA 1.899 56.684 54.840 -0.092 0.000 0.760 97 L CB -1.150 40.864 42.059 -0.075 0.000 0.910 97 L HN 0.660 nan 8.230 nan 0.000 0.437 98 T N -4.995 109.504 114.554 -0.091 0.000 3.023 98 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 98 T C 0.880 175.562 174.700 -0.030 0.000 1.038 98 T CA -0.250 61.819 62.100 -0.053 0.000 0.962 98 T CB 0.347 69.189 68.868 -0.044 0.000 1.018 98 T HN 0.012 nan 8.240 nan 0.000 0.521 99 I N 1.575 122.123 120.570 -0.037 0.000 5.998 99 I HA -0.198 3.972 4.170 -0.000 0.000 0.126 99 I C 0.123 176.328 176.117 0.148 0.000 1.819 99 I CA 0.224 61.584 61.300 0.101 0.000 2.045 99 I CB -3.009 35.019 38.000 0.047 0.000 3.421 99 I HN 0.602 nan 8.210 nan 0.000 0.171 100 N N 2.260 121.005 118.700 0.074 0.000 2.515 100 N HA 0.190 4.930 4.740 -0.000 0.000 0.279 100 N C 0.666 176.293 175.510 0.196 0.000 1.164 100 N CA -0.325 52.782 53.050 0.095 0.000 0.982 100 N CB 0.585 39.090 38.487 0.031 0.000 1.170 100 N HN 0.243 nan 8.380 nan 0.000 0.474 101 N N 1.772 120.573 118.700 0.167 0.000 2.738 101 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 101 N C -1.186 174.477 175.510 0.254 0.000 1.047 101 N CA 0.657 53.814 53.050 0.178 0.000 0.707 101 N CB -1.015 37.565 38.487 0.154 0.000 0.937 101 N HN 0.653 nan 8.380 nan 0.000 0.545 102 D N 1.187 121.717 120.400 0.217 0.000 2.671 102 D HA 0.309 4.949 4.640 -0.000 0.000 0.228 102 D C 0.066 176.354 176.300 -0.020 0.000 1.102 102 D CA 0.150 54.207 54.000 0.094 0.000 1.044 102 D CB -0.340 40.582 40.800 0.204 0.000 1.113 102 D HN 0.509 nan 8.370 nan 0.000 0.480 103 I N 0.550 121.085 120.570 -0.057 0.000 2.656 103 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 103 I C -1.264 174.827 176.117 -0.044 0.000 1.144 103 I CA -0.316 60.959 61.300 -0.041 0.000 1.038 103 I CB 2.157 40.155 38.000 -0.004 0.000 1.244 103 I HN -0.117 nan 8.210 nan 0.000 0.420 104 T N 7.293 121.834 114.554 -0.020 0.000 2.971 104 T HA 0.502 4.852 4.350 -0.000 0.000 0.304 104 T C -0.854 173.911 174.700 0.109 0.000 1.038 104 T CA -0.406 61.719 62.100 0.040 0.000 1.007 104 T CB 1.591 70.459 68.868 0.000 0.000 1.055 104 T HN 0.342 nan 8.240 nan 0.000 0.451 105 L N 3.635 124.984 121.223 0.210 0.000 2.325 105 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 105 L C -0.719 176.435 176.870 0.472 0.000 1.054 105 L CA -0.880 54.150 54.840 0.317 0.000 0.804 105 L CB 1.068 43.277 42.059 0.250 0.000 1.200 105 L HN 0.400 nan 8.230 nan 0.000 0.436 106 L N 3.712 125.192 121.223 0.428 0.000 2.325 106 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 106 L C -0.329 176.599 176.870 0.096 0.000 1.004 106 L CA -0.575 54.430 54.840 0.275 0.000 0.823 106 L CB 1.693 43.842 42.059 0.149 0.000 1.236 106 L HN 0.474 nan 8.230 nan 0.000 0.415 107 K N 4.298 124.598 120.400 -0.166 0.000 2.248 107 K HA 0.526 4.846 4.320 -0.000 0.000 0.281 107 K C -0.834 175.553 176.600 -0.355 0.000 1.054 107 K CA -0.460 55.364 56.287 -0.771 0.000 0.903 107 K CB 0.759 32.812 32.500 -0.745 0.000 1.077 107 K HN 0.517 nan 8.250 nan 0.000 0.474 108 L N 4.030 125.051 121.223 -0.336 0.000 2.349 108 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 108 L C 1.495 178.274 176.870 -0.151 0.000 1.115 108 L CA -0.430 54.312 54.840 -0.164 0.000 0.820 108 L CB 1.529 43.528 42.059 -0.101 0.000 1.135 108 L HN 0.864 nan 8.230 nan 0.000 0.445 109 S N 0.079 115.724 115.700 -0.093 0.000 2.387 109 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 109 S C 0.822 175.384 174.600 -0.063 0.000 1.026 109 S CA 0.331 58.486 58.200 -0.075 0.000 0.972 109 S CB -0.274 62.897 63.200 -0.049 0.000 0.814 109 S HN 0.691 nan 8.310 nan 0.000 0.477 110 T N 2.696 117.220 114.554 -0.050 0.000 2.767 110 T HA 0.719 5.069 4.350 -0.000 0.000 0.284 110 T C -0.146 174.529 174.700 -0.042 0.000 0.973 110 T CA -0.401 61.678 62.100 -0.036 0.000 0.996 110 T CB 1.478 70.336 68.868 -0.017 0.000 0.927 110 T HN 0.468 nan 8.240 nan 0.000 0.456 111 A N 2.731 125.523 122.820 -0.048 0.000 2.409 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.262 111 A C 0.774 178.337 177.584 -0.035 0.000 1.113 111 A CA -0.740 51.261 52.037 -0.059 0.000 0.790 111 A CB -0.138 18.814 19.000 -0.080 0.000 1.046 111 A HN 1.085 nan 8.150 nan 0.000 0.496 112 A N 2.289 125.103 122.820 -0.010 0.000 2.445 112 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 112 A C 0.721 178.306 177.584 0.001 0.000 1.075 112 A CA 0.415 52.492 52.037 0.068 0.000 0.777 112 A CB 0.130 19.267 19.000 0.229 0.000 1.013 112 A HN 1.334 nan 8.150 nan 0.000 0.493 113 S N 1.933 117.689 115.700 0.095 0.000 2.448 113 S HA 0.575 5.045 4.470 -0.000 0.000 0.320 113 S C -0.574 174.197 174.600 0.285 0.000 1.071 113 S CA -0.637 57.612 58.200 0.082 0.000 1.113 113 S CB -0.450 62.787 63.200 0.062 0.000 0.972 113 S HN 0.369 nan 8.310 nan 0.000 0.465 114 F N 3.651 123.628 119.950 0.045 0.000 2.471 114 F HA 0.459 4.986 4.527 -0.000 0.000 0.353 114 F C 1.376 177.198 175.800 0.036 0.000 1.113 114 F CA -0.732 57.298 58.000 0.050 0.000 1.262 114 F CB 0.740 39.776 39.000 0.060 0.000 1.146 114 F HN 0.726 nan 8.300 nan 0.000 0.578 115 S N 1.575 117.392 115.700 0.195 0.000 2.843 115 S HA 0.256 4.726 4.470 -0.000 0.000 0.301 115 S C 0.403 175.025 174.600 0.038 0.000 1.206 115 S CA -0.787 57.472 58.200 0.099 0.000 0.875 115 S CB 1.657 64.902 63.200 0.076 0.000 1.248 115 S HN 0.503 nan 8.310 nan 0.000 0.555 116 Q N 0.540 120.346 119.800 0.010 0.000 2.226 116 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 116 Q C 1.625 177.589 176.000 -0.061 0.000 0.975 116 Q CA 1.970 57.756 55.803 -0.028 0.000 0.866 116 Q CB -0.361 28.355 28.738 -0.036 0.000 0.915 116 Q HN 0.925 nan 8.270 nan 0.000 0.440 117 T N -4.115 110.413 114.554 -0.045 0.000 3.069 117 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 117 T C 0.305 174.966 174.700 -0.065 0.000 1.053 117 T CA -0.234 61.827 62.100 -0.065 0.000 0.964 117 T CB 0.523 69.371 68.868 -0.033 0.000 1.005 117 T HN -0.136 nan 8.240 nan 0.000 0.532 118 V N 2.479 122.359 119.914 -0.058 0.000 2.482 118 V HA 0.751 4.871 4.120 -0.000 0.000 0.295 118 V C -0.418 175.461 176.094 -0.359 0.000 1.026 118 V CA -0.451 61.793 62.300 -0.093 0.000 0.856 118 V CB 1.321 33.185 31.823 0.069 0.000 1.001 118 V HN 0.700 nan 8.190 nan 0.000 0.424 119 S N 3.360 118.715 115.700 -0.575 0.000 2.757 119 S HA 0.944 5.414 4.470 -0.000 0.000 0.285 119 S C -0.625 173.627 174.600 -0.578 0.000 1.196 119 S CA -0.318 57.256 58.200 -1.043 0.000 0.856 119 S CB 1.830 64.787 63.200 -0.406 0.000 1.212 119 S HN 1.425 nan 8.310 nan 0.000 0.516 120 A N 0.281 122.915 122.820 -0.310 0.000 2.325 120 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 120 A C -0.181 177.443 177.584 0.067 0.000 1.155 120 A CA -0.766 51.291 52.037 0.033 0.000 0.814 120 A CB 1.225 20.311 19.000 0.144 0.000 1.206 120 A HN 1.394 nan 8.150 nan 0.000 0.482 121 V N 1.660 121.481 119.914 -0.155 0.000 2.785 121 V HA 0.373 4.493 4.120 -0.000 0.000 0.300 121 V C 0.230 176.114 176.094 -0.350 0.000 1.062 121 V CA -0.514 61.353 62.300 -0.721 0.000 1.029 121 V CB 0.957 32.004 31.823 -1.294 0.000 1.024 121 V HN 1.025 nan 8.190 nan 0.000 0.477 122 C N 5.658 124.760 119.300 -0.331 0.000 2.459 122 C HA 0.527 4.987 4.460 -0.000 0.000 0.374 122 C C 0.160 175.053 174.990 -0.162 0.000 1.241 122 C CA -0.753 58.164 59.018 -0.168 0.000 2.352 122 C CB 0.165 27.840 27.740 -0.109 0.000 2.490 122 C HN 0.753 nan 8.230 nan 0.000 0.583 123 L N 3.821 124.987 121.223 -0.097 0.000 2.331 123 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 123 L C -1.615 175.239 176.870 -0.027 0.000 1.022 123 L CA -1.124 53.669 54.840 -0.079 0.000 0.812 123 L CB 0.977 42.992 42.059 -0.073 0.000 1.257 123 L HN 0.582 nan 8.230 nan 0.000 0.435 124 P HA 0.246 nan 4.420 nan 0.000 0.276 124 P C -0.925 176.401 177.300 0.045 0.000 1.261 124 P CA -0.521 62.633 63.100 0.091 0.000 0.800 124 P CB 1.201 33.033 31.700 0.219 0.000 1.066 125 S N -0.843 114.880 115.700 0.039 0.000 2.610 125 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 125 S C 1.371 175.981 174.600 0.018 0.000 1.274 125 S CA -0.213 57.993 58.200 0.009 0.000 1.023 125 S CB 1.064 64.260 63.200 -0.007 0.000 0.962 125 S HN 0.599 nan 8.310 nan 0.000 0.523 126 A N 1.877 124.699 122.820 0.004 0.000 2.042 126 A HA -0.129 4.191 4.320 -0.000 0.000 0.222 126 A C 2.308 179.897 177.584 0.007 0.000 1.167 126 A CA 2.094 54.135 52.037 0.008 0.000 0.649 126 A CB -1.505 17.494 19.000 -0.003 0.000 0.809 126 A HN 1.283 nan 8.150 nan 0.000 0.457 127 S N -0.387 115.309 115.700 -0.008 0.000 2.461 127 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 127 S C 0.247 174.817 174.600 -0.049 0.000 1.005 127 S CA 0.211 58.396 58.200 -0.024 0.000 0.942 127 S CB -0.426 62.755 63.200 -0.032 0.000 0.776 127 S HN 0.438 nan 8.310 nan 0.000 0.514 128 D N 3.576 123.946 120.400 -0.051 0.000 2.488 128 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 128 D C -0.458 175.711 176.300 -0.219 0.000 1.138 128 D CA 0.613 54.515 54.000 -0.162 0.000 0.873 128 D CB 0.611 41.354 40.800 -0.095 0.000 1.183 128 D HN 0.657 nan 8.370 nan 0.000 0.458 129 D N 0.078 120.228 120.400 -0.418 0.000 2.505 129 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 129 D C -1.187 174.768 176.300 -0.575 0.000 1.082 129 D CA -0.729 53.085 54.000 -0.310 0.000 0.839 129 D CB 0.456 41.164 40.800 -0.153 0.000 1.317 129 D HN 0.080 nan 8.370 nan 0.000 0.497 130 F N 1.206 121.149 119.950 -0.012 0.000 2.434 130 F HA 0.579 5.106 4.527 -0.000 0.000 0.355 130 F C 0.619 176.414 175.800 -0.009 0.000 1.115 130 F CA -1.133 56.860 58.000 -0.011 0.000 1.010 130 F CB 1.674 40.665 39.000 -0.015 0.000 1.234 130 F HN 0.587 nan 8.300 nan 0.000 0.439 131 A N 2.338 125.209 122.820 0.085 0.000 2.498 131 A HA 0.596 4.916 4.320 -0.000 0.000 0.239 131 A C 0.473 178.098 177.584 0.067 0.000 1.068 131 A CA -0.145 51.925 52.037 0.054 0.000 0.766 131 A CB 0.002 19.015 19.000 0.021 0.000 1.003 131 A HN 0.920 nan 8.150 nan 0.000 0.497 132 A N 1.109 123.957 122.820 0.047 0.000 2.531 132 A HA 0.492 4.812 4.320 -0.000 0.000 0.236 132 A C 1.620 179.224 177.584 0.032 0.000 1.062 132 A CA 0.852 52.912 52.037 0.038 0.000 0.760 132 A CB -0.509 18.506 19.000 0.025 0.000 0.995 132 A HN 2.743 nan 8.150 nan 0.000 0.501 133 G N 1.294 110.111 108.800 0.030 0.000 2.254 133 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 133 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 133 G C 0.531 175.450 174.900 0.032 0.000 1.003 133 G CA 0.305 45.420 45.100 0.026 0.000 0.622 133 G HN 1.258 nan 8.290 nan 0.000 0.507 134 T N 2.650 117.232 114.554 0.047 0.000 2.902 134 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 134 T C 0.431 175.158 174.700 0.044 0.000 1.012 134 T CA 1.091 63.227 62.100 0.059 0.000 1.151 134 T CB 1.115 70.044 68.868 0.102 0.000 0.946 134 T HN 0.257 nan 8.240 nan 0.000 0.542 135 T N 4.095 118.674 114.554 0.041 0.000 2.728 135 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 135 T C 0.316 175.034 174.700 0.031 0.000 0.940 135 T CA -0.588 61.530 62.100 0.030 0.000 1.013 135 T CB -0.092 68.795 68.868 0.031 0.000 0.912 135 T HN 0.699 nan 8.240 nan 0.000 0.484 136 C N 2.860 122.164 119.300 0.007 0.000 2.924 136 C HA 0.889 5.349 4.460 -0.000 0.000 0.399 136 C C 0.045 175.019 174.990 -0.028 0.000 1.795 136 C CA -0.625 58.386 59.018 -0.012 0.000 1.685 136 C CB 1.386 29.091 27.740 -0.059 0.000 2.218 136 C HN 0.590 nan 8.230 nan 0.000 0.474 137 V N 0.120 119.993 119.914 -0.069 0.000 2.925 137 V HA 0.727 4.847 4.120 -0.000 0.000 0.311 137 V C -0.437 175.523 176.094 -0.224 0.000 1.104 137 V CA -0.181 62.039 62.300 -0.135 0.000 0.954 137 V CB 1.958 33.692 31.823 -0.147 0.000 1.022 137 V HN 0.952 nan 8.190 nan 0.000 0.427 138 T N 2.185 116.591 114.554 -0.246 0.000 2.886 138 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 138 T C -0.533 173.967 174.700 -0.332 0.000 1.012 138 T CA -0.032 61.918 62.100 -0.250 0.000 0.982 138 T CB 1.543 70.321 68.868 -0.149 0.000 1.018 138 T HN 1.070 nan 8.240 nan 0.000 0.451 139 T N 0.803 115.132 114.554 -0.374 0.000 2.916 139 T HA 0.962 5.312 4.350 -0.000 0.000 0.292 139 T C 0.134 174.650 174.700 -0.307 0.000 1.064 139 T CA -0.405 61.435 62.100 -0.433 0.000 1.011 139 T CB 1.721 70.165 68.868 -0.705 0.000 1.152 139 T HN 1.236 nan 8.240 nan 0.000 0.510 140 G N -0.649 107.921 108.800 -0.383 0.000 2.321 140 G HA2 0.340 4.300 3.960 -0.000 0.000 0.298 140 G HA3 0.340 4.300 3.960 -0.000 0.000 0.298 140 G C -1.381 173.301 174.900 -0.363 0.000 1.385 140 G CA -0.893 44.034 45.100 -0.290 0.000 0.856 140 G HN 0.699 nan 8.290 nan 0.000 0.584 141 W N 1.249 122.420 121.300 -0.215 0.000 3.015 141 W HA 0.415 5.075 4.660 0.000 0.000 0.429 141 W C 1.028 177.415 176.519 -0.219 0.000 0.976 141 W CA -0.215 56.934 57.345 -0.327 0.000 2.086 141 W CB 1.027 30.093 29.460 -0.656 0.000 1.125 141 W HN 0.818 nan 8.180 nan 0.000 0.721 142 G N 0.907 109.763 108.800 0.093 0.000 2.606 142 G HA2 0.349 4.309 3.960 -0.000 0.000 0.252 142 G HA3 0.349 4.309 3.960 -0.000 0.000 0.252 142 G C 0.195 175.140 174.900 0.075 0.000 1.206 142 G CA -0.690 44.477 45.100 0.111 0.000 0.861 142 G HN 0.013 nan 8.290 nan 0.000 0.561 143 L N -0.064 121.218 121.223 0.097 0.000 2.581 143 L HA -0.044 4.296 4.340 -0.000 0.000 0.299 143 L C 1.982 178.891 176.870 0.065 0.000 1.261 143 L CA 0.662 55.556 54.840 0.091 0.000 0.866 143 L CB 0.098 42.238 42.059 0.135 0.000 1.113 143 L HN 0.795 nan 8.230 nan 0.000 0.514 144 T N -1.019 113.567 114.554 0.052 0.000 3.044 144 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 144 T C 0.407 175.136 174.700 0.048 0.000 1.081 144 T CA -0.292 61.829 62.100 0.035 0.000 1.040 144 T CB 0.082 68.961 68.868 0.019 0.000 0.962 144 T HN 0.780 nan 8.240 nan 0.000 0.506 145 R N -1.106 119.437 120.500 0.072 0.000 2.644 145 R HA 0.531 4.871 4.340 -0.000 0.000 0.257 145 R C -1.902 174.477 176.300 0.131 0.000 1.082 145 R CA -1.075 55.078 56.100 0.088 0.000 0.927 145 R CB 0.420 30.752 30.300 0.053 0.000 1.258 145 R HN 0.106 nan 8.270 nan 0.000 0.459 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758