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 3mit_1_B DATA FIRST_RESID 2 DATA SEQUENCE NGAIKVGAWG GNGGSAFDMG PAYRIISVKI FSGDVVDAVD VTFTYYGKTE DATA SEQUENCE TRHFGGSGGT PHEIVLQEGE YLVGMKGEFG NYHGVVVVGK LGFSTNKKSY DATA SEQUENCE GPFGNTGGTP FSLPIAAGKI SGFFGRGGDF IDAIGVYLEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.019 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.503 38.487 0.026 0.000 1.341 3 G N 0.938 109.746 108.800 0.013 0.000 2.136 3 G HA2 -0.000 3.960 3.960 0.001 0.000 0.242 3 G HA3 -0.000 3.960 3.960 0.001 0.000 0.242 3 G C 0.290 175.204 174.900 0.023 0.000 0.989 3 G CA 0.367 45.475 45.100 0.012 0.000 0.682 3 G HN 1.027 nan 8.290 nan 0.000 0.522 4 A N -0.342 122.502 122.820 0.039 0.000 2.483 4 A HA 0.630 4.950 4.320 0.001 0.000 0.238 4 A C 0.501 178.087 177.584 0.004 0.000 1.070 4 A CA 0.416 52.500 52.037 0.078 0.000 0.770 4 A CB 0.304 19.401 19.000 0.162 0.000 1.008 4 A HN 0.876 nan 8.150 nan 0.000 0.497 5 I N 1.980 122.557 120.570 0.012 0.000 2.382 5 I HA 0.297 4.467 4.170 0.001 0.000 0.286 5 I C -0.313 175.732 176.117 -0.120 0.000 1.002 5 I CA -0.228 61.044 61.300 -0.046 0.000 1.135 5 I CB 1.660 39.657 38.000 -0.005 0.000 1.288 5 I HN 0.619 nan 8.210 nan 0.000 0.448 6 K N 6.365 126.629 120.400 -0.226 0.000 2.463 6 K HA 0.615 4.936 4.320 0.001 0.000 0.255 6 K C -0.954 175.585 176.600 -0.102 0.000 0.942 6 K CA -0.696 55.410 56.287 -0.302 0.000 0.814 6 K CB 2.804 34.827 32.500 -0.794 0.000 1.122 6 K HN 0.440 nan 8.250 nan 0.000 0.425 7 V N -0.632 119.311 119.914 0.048 0.000 2.628 7 V HA 0.972 5.093 4.120 0.001 0.000 0.306 7 V C 0.301 176.263 176.094 -0.220 0.000 1.045 7 V CA 0.072 62.354 62.300 -0.030 0.000 0.905 7 V CB 0.883 32.757 31.823 0.086 0.000 0.997 7 V HN 0.975 nan 8.190 nan 0.000 0.436 8 G N 2.225 110.554 108.800 -0.785 0.000 2.500 8 G HA2 0.418 4.378 3.960 0.001 0.000 0.209 8 G HA3 0.418 4.378 3.960 0.001 0.000 0.209 8 G C 0.005 174.589 174.900 -0.527 0.000 1.283 8 G CA -0.044 44.302 45.100 -1.256 0.000 0.960 8 G HN 2.275 nan 8.290 nan 0.000 0.528 9 A N -0.537 122.000 122.820 -0.473 0.000 2.322 9 A HA 0.652 4.972 4.320 0.001 0.000 0.269 9 A C -0.012 177.126 177.584 -0.743 0.000 1.094 9 A CA -0.060 51.571 52.037 -0.678 0.000 0.807 9 A CB 0.459 19.133 19.000 -0.544 0.000 1.047 9 A HN 0.908 nan 8.150 nan 0.000 0.487 10 W N 0.842 121.793 121.300 -0.581 0.000 2.433 10 W HA 0.526 5.187 4.660 0.001 0.000 0.315 10 W C 0.536 176.613 176.519 -0.737 0.000 1.087 10 W CA 0.758 57.632 57.345 -0.785 0.000 1.205 10 W CB 1.480 30.131 29.460 -1.349 0.000 1.288 10 W HN 1.322 nan 8.180 nan 0.000 0.504 11 G N 1.083 109.375 108.800 -0.847 0.000 2.270 11 G HA2 0.203 4.163 3.960 0.001 0.000 0.268 11 G HA3 0.203 4.163 3.960 0.001 0.000 0.268 11 G C -0.550 174.052 174.900 -0.496 0.000 1.312 11 G CA -0.486 44.237 45.100 -0.628 0.000 1.050 11 G HN 0.696 nan 8.290 nan 0.000 0.474 12 G N -1.165 107.527 108.800 -0.179 0.000 2.522 12 G HA2 0.503 4.463 3.960 0.001 0.000 0.304 12 G HA3 0.503 4.463 3.960 0.001 0.000 0.304 12 G C 0.431 175.285 174.900 -0.077 0.000 1.210 12 G CA 0.163 45.211 45.100 -0.086 0.000 0.960 12 G HN 0.733 nan 8.290 nan 0.000 0.497 13 N N -0.856 117.820 118.700 -0.040 0.000 2.280 13 N HA 0.175 4.916 4.740 0.001 0.000 0.192 13 N C 1.192 176.701 175.510 -0.002 0.000 1.109 13 N CA 0.004 53.032 53.050 -0.036 0.000 0.855 13 N CB 0.735 39.202 38.487 -0.032 0.000 0.974 13 N HN 0.533 nan 8.380 nan 0.000 0.482 14 G N -0.276 108.540 108.800 0.026 0.000 2.588 14 G HA2 0.497 4.457 3.960 0.001 0.000 0.278 14 G HA3 0.497 4.457 3.960 0.001 0.000 0.278 14 G C 0.624 175.558 174.900 0.056 0.000 1.307 14 G CA 0.082 45.212 45.100 0.050 0.000 1.016 14 G HN 0.279 nan 8.290 nan 0.000 0.503 15 G N -1.280 107.560 108.800 0.067 0.000 2.645 15 G HA2 0.076 4.037 3.960 0.001 0.000 0.239 15 G HA3 0.076 4.037 3.960 0.001 0.000 0.239 15 G C -0.018 174.923 174.900 0.069 0.000 1.331 15 G CA 0.161 45.308 45.100 0.078 0.000 0.890 15 G HN 1.500 nan 8.290 nan 0.000 0.572 16 S N -0.176 115.582 115.700 0.097 0.000 2.513 16 S HA 0.774 5.244 4.470 0.001 0.000 0.299 16 S C 0.588 175.256 174.600 0.115 0.000 1.087 16 S CA 0.253 58.508 58.200 0.092 0.000 1.012 16 S CB 1.712 64.971 63.200 0.099 0.000 1.044 16 S HN 1.968 nan 8.310 nan 0.000 0.485 17 A N 2.534 125.387 122.820 0.055 0.000 2.520 17 A HA 0.519 4.839 4.320 0.001 0.000 0.245 17 A C -0.184 177.452 177.584 0.087 0.000 1.072 17 A CA 0.049 52.081 52.037 -0.007 0.000 0.761 17 A CB -0.659 18.323 19.000 -0.030 0.000 1.004 17 A HN 0.754 nan 8.150 nan 0.000 0.499 18 F N 0.114 120.055 119.950 -0.015 0.000 2.579 18 F HA 0.843 5.370 4.527 0.001 0.000 0.324 18 F C -0.574 175.187 175.800 -0.066 0.000 1.058 18 F CA -1.369 56.591 58.000 -0.068 0.000 0.944 18 F CB 1.982 40.824 39.000 -0.262 0.000 1.245 18 F HN 0.371 nan 8.300 nan 0.000 0.477 19 D N 3.163 123.695 120.400 0.219 0.000 2.333 19 D HA 0.162 4.802 4.640 0.001 0.000 0.225 19 D C 0.001 176.494 176.300 0.322 0.000 1.345 19 D CA -0.292 53.849 54.000 0.237 0.000 0.971 19 D CB 1.457 42.349 40.800 0.152 0.000 1.451 19 D HN 0.824 nan 8.370 nan 0.000 0.561 20 M N 1.376 121.206 119.600 0.383 0.000 2.506 20 M HA 0.357 4.838 4.480 0.001 0.000 0.260 20 M C 1.086 177.398 176.300 0.021 0.000 1.104 20 M CA 0.903 56.389 55.300 0.311 0.000 1.112 20 M CB 0.096 32.907 32.600 0.352 0.000 1.401 20 M HN 0.329 nan 8.290 nan 0.000 0.473 21 G N 1.579 110.325 108.800 -0.091 0.000 2.782 21 G HA2 -0.161 3.799 3.960 0.001 0.000 0.228 21 G HA3 -0.161 3.799 3.960 0.001 0.000 0.228 21 G C -3.064 171.286 174.900 -0.917 0.000 1.372 21 G CA -0.576 44.199 45.100 -0.542 0.000 0.862 21 G HN 0.372 nan 8.290 nan 0.000 0.547 22 P HA 0.571 nan 4.420 nan 0.000 0.277 22 P C -0.204 176.936 177.300 -0.266 0.000 1.240 22 P CA 0.532 63.293 63.100 -0.566 0.000 0.798 22 P CB 1.504 32.989 31.700 -0.358 0.000 0.979 23 A N 1.924 124.643 122.820 -0.168 0.000 2.337 23 A HA 0.336 4.657 4.320 0.001 0.000 0.331 23 A C 0.539 178.187 177.584 0.107 0.000 1.137 23 A CA -0.606 51.439 52.037 0.013 0.000 0.807 23 A CB 0.376 19.384 19.000 0.014 0.000 1.250 23 A HN 0.613 nan 8.150 nan 0.000 0.468 24 Y N 1.085 121.437 120.300 0.087 0.000 2.200 24 Y HA 0.063 4.613 4.550 0.001 0.000 0.290 24 Y C 0.973 176.929 175.900 0.093 0.000 1.137 24 Y CA 2.031 60.175 58.100 0.073 0.000 1.163 24 Y CB 0.126 38.633 38.460 0.078 0.000 0.988 24 Y HN 0.565 nan 8.280 nan 0.000 0.518 25 R N 0.795 121.369 120.500 0.122 0.000 2.508 25 R HA 0.244 4.584 4.340 0.001 0.000 0.283 25 R C -1.697 174.710 176.300 0.177 0.000 1.120 25 R CA -0.715 55.420 56.100 0.059 0.000 0.958 25 R CB 1.033 31.363 30.300 0.050 0.000 1.215 25 R HN 0.005 nan 8.270 nan 0.000 0.427 26 I N 6.217 126.874 120.570 0.144 0.000 2.517 26 I HA 0.029 4.200 4.170 0.001 0.000 0.285 26 I C 1.582 177.770 176.117 0.119 0.000 1.106 26 I CA 0.421 61.823 61.300 0.170 0.000 1.402 26 I CB 0.685 38.769 38.000 0.141 0.000 1.399 26 I HN 0.720 nan 8.210 nan 0.000 0.535 27 I N 4.014 124.655 120.570 0.118 0.000 2.556 27 I HA -0.039 4.132 4.170 0.001 0.000 0.251 27 I C 0.753 176.872 176.117 0.002 0.000 1.105 27 I CA 0.691 62.023 61.300 0.052 0.000 1.436 27 I CB 0.118 38.145 38.000 0.044 0.000 1.139 27 I HN 0.705 nan 8.210 nan 0.000 0.438 28 S N -0.309 115.390 115.700 -0.002 0.000 2.550 28 S HA 0.664 5.134 4.470 0.001 0.000 0.270 28 S C -0.965 173.581 174.600 -0.091 0.000 1.145 28 S CA -0.758 57.401 58.200 -0.069 0.000 0.852 28 S CB 2.453 65.604 63.200 -0.081 0.000 1.119 28 S HN -0.144 nan 8.310 nan 0.000 0.465 29 V N 1.743 121.551 119.914 -0.176 0.000 2.487 29 V HA 0.615 4.736 4.120 0.001 0.000 0.298 29 V C -0.421 175.529 176.094 -0.240 0.000 1.028 29 V CA -0.580 61.579 62.300 -0.235 0.000 0.860 29 V CB 1.737 33.330 31.823 -0.383 0.000 0.991 29 V HN 0.970 nan 8.190 nan 0.000 0.427 30 K N 4.689 124.952 120.400 -0.229 0.000 2.425 30 K HA 0.637 4.957 4.320 0.001 0.000 0.259 30 K C -1.415 175.020 176.600 -0.274 0.000 0.978 30 K CA -0.646 55.459 56.287 -0.302 0.000 0.883 30 K CB 1.157 33.458 32.500 -0.331 0.000 1.110 30 K HN 0.578 nan 8.250 nan 0.000 0.436 31 I N 5.262 125.652 120.570 -0.299 0.000 2.304 31 I HA 0.246 4.416 4.170 0.001 0.000 0.291 31 I C -0.533 175.433 176.117 -0.251 0.000 1.018 31 I CA -0.280 60.940 61.300 -0.133 0.000 1.260 31 I CB 0.532 38.535 38.000 0.004 0.000 1.390 31 I HN 0.422 nan 8.210 nan 0.000 0.475 32 F N 4.513 124.447 119.950 -0.028 0.000 2.410 32 F HA 0.544 5.072 4.527 0.001 0.000 0.348 32 F C 0.806 176.644 175.800 0.063 0.000 1.106 32 F CA 0.094 58.084 58.000 -0.018 0.000 1.163 32 F CB 1.294 40.290 39.000 -0.006 0.000 1.129 32 F HN 0.371 nan 8.300 nan 0.000 0.516 33 S N 1.494 117.330 115.700 0.227 0.000 2.543 33 S HA 0.759 5.230 4.470 0.001 0.000 0.271 33 S C -0.111 174.595 174.600 0.176 0.000 1.148 33 S CA -0.185 58.145 58.200 0.216 0.000 0.914 33 S CB 1.322 64.702 63.200 0.300 0.000 1.096 33 S HN 0.887 nan 8.310 nan 0.000 0.471 34 G N 1.879 110.740 108.800 0.101 0.000 3.324 34 G HA2 0.267 4.227 3.960 0.001 0.000 0.188 34 G HA3 0.267 4.227 3.960 0.001 0.000 0.188 34 G C -0.078 174.820 174.900 -0.002 0.000 1.384 34 G CA -0.049 45.091 45.100 0.067 0.000 0.841 34 G HN 0.576 nan 8.290 nan 0.000 0.758 35 D N -0.353 120.002 120.400 -0.075 0.000 2.178 35 D HA 0.048 4.689 4.640 0.001 0.000 0.201 35 D C 0.832 176.951 176.300 -0.302 0.000 0.980 35 D CA 0.962 54.870 54.000 -0.154 0.000 0.842 35 D CB 0.463 41.168 40.800 -0.158 0.000 0.948 35 D HN 0.022 nan 8.370 nan 0.000 0.472 36 V N -0.454 119.215 119.914 -0.409 0.000 3.167 36 V HA 0.226 4.347 4.120 0.001 0.000 0.310 36 V C -0.671 175.321 176.094 -0.170 0.000 1.207 36 V CA -0.959 61.070 62.300 -0.452 0.000 1.059 36 V CB 2.805 33.993 31.823 -1.058 0.000 1.079 36 V HN -0.306 nan 8.190 nan 0.000 0.446 37 V N 2.072 121.954 119.914 -0.054 0.000 2.405 37 V HA 0.172 4.293 4.120 0.001 0.000 0.264 37 V C 0.390 176.587 176.094 0.171 0.000 1.048 37 V CA 0.248 62.610 62.300 0.105 0.000 0.966 37 V CB 0.638 32.559 31.823 0.163 0.000 1.015 37 V HN 0.994 nan 8.190 nan 0.000 0.477 38 D N 3.131 123.676 120.400 0.242 0.000 2.162 38 D HA 0.386 5.026 4.640 0.001 0.000 0.205 38 D C 0.735 177.189 176.300 0.257 0.000 0.964 38 D CA 1.403 55.611 54.000 0.347 0.000 0.847 38 D CB 0.269 41.256 40.800 0.311 0.000 0.988 38 D HN 0.755 nan 8.370 nan 0.000 0.480 39 A N -0.822 122.151 122.820 0.255 0.000 2.540 39 A HA 0.599 4.920 4.320 0.001 0.000 0.291 39 A C -1.944 175.805 177.584 0.275 0.000 1.083 39 A CA -0.655 51.506 52.037 0.206 0.000 0.650 39 A CB 1.120 20.148 19.000 0.047 0.000 1.292 39 A HN -0.094 nan 8.150 nan 0.000 0.435 40 V N 1.563 121.588 119.914 0.184 0.000 2.612 40 V HA 0.466 4.587 4.120 0.001 0.000 0.301 40 V C -1.643 174.446 176.094 -0.009 0.000 1.059 40 V CA -0.648 61.715 62.300 0.106 0.000 0.886 40 V CB 2.000 33.841 31.823 0.030 0.000 1.007 40 V HN 0.866 nan 8.190 nan 0.000 0.426 41 D N 2.875 123.255 120.400 -0.033 0.000 2.168 41 D HA 0.645 5.285 4.640 0.001 0.000 0.246 41 D C -0.582 175.587 176.300 -0.219 0.000 1.050 41 D CA -0.082 53.780 54.000 -0.230 0.000 0.857 41 D CB 2.315 43.001 40.800 -0.190 0.000 1.169 41 D HN 0.272 nan 8.370 nan 0.000 0.453 42 V N 2.148 121.930 119.914 -0.219 0.000 2.444 42 V HA 0.414 4.534 4.120 0.001 0.000 0.294 42 V C 0.056 176.221 176.094 0.118 0.000 1.022 42 V CA -0.635 61.657 62.300 -0.014 0.000 0.850 42 V CB 1.949 33.846 31.823 0.124 0.000 0.992 42 V HN 0.494 nan 8.190 nan 0.000 0.426 43 T N 6.577 121.194 114.554 0.105 0.000 2.771 43 T HA 0.796 5.147 4.350 0.001 0.000 0.281 43 T C -0.625 174.205 174.700 0.217 0.000 0.982 43 T CA -0.173 61.967 62.100 0.066 0.000 0.978 43 T CB 0.589 69.436 68.868 -0.035 0.000 0.930 43 T HN 0.604 nan 8.240 nan 0.000 0.447 44 F N -0.696 119.264 119.950 0.016 0.000 2.711 44 F HA 0.757 5.284 4.527 0.001 0.000 0.313 44 F C -0.454 175.384 175.800 0.063 0.000 1.141 44 F CA -1.391 56.641 58.000 0.054 0.000 0.941 44 F CB 0.796 39.846 39.000 0.084 0.000 1.349 44 F HN 0.444 nan 8.300 nan 0.000 0.464 45 T N -1.311 113.386 114.554 0.239 0.000 2.794 45 T HA 0.811 5.161 4.350 0.001 0.000 0.280 45 T C -0.760 174.117 174.700 0.295 0.000 0.987 45 T CA 0.089 62.278 62.100 0.149 0.000 0.993 45 T CB 0.598 69.574 68.868 0.180 0.000 0.939 45 T HN 1.813 nan 8.240 nan 0.000 0.449 46 Y N -1.835 118.564 120.300 0.164 0.000 0.000 46 Y HA 0.830 5.381 4.550 0.001 0.000 0.000 46 Y C -0.648 175.298 175.900 0.076 0.000 0.000 46 Y CA -1.701 56.517 58.100 0.197 0.000 0.000 46 Y CB 0.505 39.183 38.460 0.364 0.000 0.000 46 Y HN 1.754 nan 8.280 nan 0.000 0.000 47 Y N -2.085 nan 120.300 nan 0.000 0.000 47 Y HA 0.622 5.173 4.550 0.001 0.000 0.000 47 Y C 0.131 175.985 175.900 -0.077 0.000 0.000 47 Y CA -1.290 56.782 58.100 -0.045 0.000 0.000 47 Y CB 0.658 39.070 38.460 -0.079 0.000 0.000 47 Y HN 2.105 nan 8.280 nan 0.000 0.000 48 G N 2.470 111.223 108.800 -0.079 0.000 4.740 48 G HA2 0.544 4.504 3.960 0.001 0.000 0.290 48 G HA3 0.544 4.504 3.960 0.001 0.000 0.290 48 G C -0.751 174.120 174.900 -0.047 0.000 1.333 48 G CA -0.118 44.931 45.100 -0.085 0.000 0.923 48 G HN 0.969 nan 8.290 nan 0.000 0.559 49 K N -0.144 120.235 120.400 -0.035 0.000 2.259 49 K HA 0.580 4.900 4.320 0.001 0.000 0.252 49 K C -0.952 175.587 176.600 -0.101 0.000 0.936 49 K CA -0.738 55.515 56.287 -0.056 0.000 0.810 49 K CB 2.016 34.485 32.500 -0.052 0.000 1.143 49 K HN -0.060 nan 8.250 nan 0.000 0.427 50 T N 3.126 117.611 114.554 -0.115 0.000 2.737 50 T HA 0.160 4.511 4.350 0.001 0.000 0.296 50 T C -0.510 174.030 174.700 -0.266 0.000 0.922 50 T CA -0.320 61.673 62.100 -0.178 0.000 1.079 50 T CB 0.311 69.115 68.868 -0.107 0.000 0.892 50 T HN 0.387 nan 8.240 nan 0.000 0.514 51 E N 1.920 121.810 120.200 -0.517 0.000 2.277 51 E HA 0.518 4.869 4.350 0.001 0.000 0.266 51 E C -0.224 176.021 176.600 -0.592 0.000 0.901 51 E CA -0.810 55.264 56.400 -0.545 0.000 0.782 51 E CB 2.221 31.540 29.700 -0.637 0.000 1.228 51 E HN 0.594 nan 8.360 nan 0.000 0.424 52 T N 0.150 114.530 114.554 -0.290 0.000 2.848 52 T HA 0.526 4.876 4.350 0.001 0.000 0.285 52 T C -0.397 174.206 174.700 -0.161 0.000 0.995 52 T CA -0.971 61.008 62.100 -0.203 0.000 0.970 52 T CB 1.129 69.880 68.868 -0.195 0.000 0.976 52 T HN 0.216 nan 8.240 nan 0.000 0.441 53 R N 2.783 123.167 120.500 -0.194 0.000 2.540 53 R HA 0.379 4.720 4.340 0.001 0.000 0.287 53 R C -0.425 175.342 176.300 -0.888 0.000 0.980 53 R CA -0.766 55.076 56.100 -0.430 0.000 0.966 53 R CB 0.974 30.976 30.300 -0.496 0.000 1.106 53 R HN 0.769 nan 8.270 nan 0.000 0.480 54 H N 3.054 121.693 119.070 -0.720 0.000 2.725 54 H HA 0.301 4.858 4.556 0.001 0.000 0.283 54 H C -0.547 174.481 175.328 -0.501 0.000 1.110 54 H CA -0.175 55.566 56.048 -0.512 0.000 1.289 54 H CB 0.555 30.155 29.762 -0.270 0.000 1.400 54 H HN 0.342 nan 8.280 nan 0.000 0.493 55 F N 0.582 120.398 119.950 -0.223 0.000 2.470 55 F HA 0.466 4.993 4.527 0.001 0.000 0.329 55 F C 1.350 176.993 175.800 -0.263 0.000 1.072 55 F CA -0.236 57.484 58.000 -0.466 0.000 0.989 55 F CB 1.803 40.152 39.000 -1.085 0.000 1.193 55 F HN 0.749 nan 8.300 nan 0.000 0.481 56 G N 0.897 109.712 108.800 0.025 0.000 2.598 56 G HA2 0.059 4.019 3.960 0.001 0.000 0.244 56 G HA3 0.059 4.019 3.960 0.001 0.000 0.244 56 G C -0.041 174.861 174.900 0.004 0.000 1.302 56 G CA -0.546 44.599 45.100 0.075 0.000 0.903 56 G HN 1.177 nan 8.290 nan 0.000 0.575 57 G N -1.885 106.905 108.800 -0.017 0.000 2.613 57 G HA2 0.685 4.645 3.960 0.001 0.000 0.303 57 G HA3 0.685 4.645 3.960 0.001 0.000 0.303 57 G C 1.011 175.790 174.900 -0.201 0.000 1.312 57 G CA 1.001 46.035 45.100 -0.109 0.000 1.036 57 G HN 1.975 nan 8.290 nan 0.000 0.513 58 S N -1.252 114.303 115.700 -0.241 0.000 2.568 58 S HA 0.367 4.837 4.470 0.001 0.000 0.232 58 S C 1.112 175.568 174.600 -0.241 0.000 0.975 58 S CA 0.203 58.160 58.200 -0.404 0.000 0.949 58 S CB 0.209 63.212 63.200 -0.329 0.000 0.829 58 S HN 0.880 nan 8.310 nan 0.000 0.479 59 G N 0.702 109.460 108.800 -0.069 0.000 2.611 59 G HA2 0.529 4.490 3.960 0.001 0.000 0.273 59 G HA3 0.529 4.490 3.960 0.001 0.000 0.273 59 G C 0.686 175.676 174.900 0.151 0.000 1.305 59 G CA -0.001 45.136 45.100 0.062 0.000 1.010 59 G HN 1.303 nan 8.290 nan 0.000 0.509 60 G N -1.962 106.938 108.800 0.167 0.000 2.750 60 G HA2 0.055 4.016 3.960 0.001 0.000 0.228 60 G HA3 0.055 4.016 3.960 0.001 0.000 0.228 60 G C -0.076 174.927 174.900 0.172 0.000 1.367 60 G CA 0.098 45.304 45.100 0.177 0.000 0.871 60 G HN 1.214 nan 8.290 nan 0.000 0.560 61 T N 3.907 118.510 114.554 0.081 0.000 2.794 61 T HA 0.648 4.998 4.350 0.001 0.000 0.280 61 T C -2.172 172.273 174.700 -0.425 0.000 0.987 61 T CA -0.541 61.489 62.100 -0.116 0.000 0.993 61 T CB 2.110 70.882 68.868 -0.160 0.000 0.939 61 T HN 0.621 nan 8.240 nan 0.000 0.449 62 P HA 0.172 nan 4.420 nan 0.000 0.271 62 P C -0.962 175.730 177.300 -1.012 0.000 1.216 62 P CA -0.301 62.187 63.100 -1.019 0.000 0.771 62 P CB 0.527 31.667 31.700 -0.933 0.000 0.864 63 H N 1.195 119.872 119.070 -0.656 0.000 2.906 63 H HA 0.290 4.846 4.556 0.001 0.000 0.324 63 H C -0.369 174.630 175.328 -0.548 0.000 0.973 63 H CA -0.348 55.305 56.048 -0.658 0.000 1.321 63 H CB 1.700 30.682 29.762 -1.299 0.000 1.535 63 H HN 0.513 nan 8.280 nan 0.000 0.518 64 E N 4.011 124.059 120.200 -0.254 0.000 2.197 64 E HA 0.363 4.713 4.350 0.001 0.000 0.281 64 E C -0.585 175.912 176.600 -0.170 0.000 0.995 64 E CA -0.684 55.584 56.400 -0.219 0.000 0.808 64 E CB 0.968 30.555 29.700 -0.187 0.000 1.093 64 E HN 0.500 nan 8.360 nan 0.000 0.394 65 I N 5.230 125.645 120.570 -0.259 0.000 2.337 65 I HA 0.190 4.360 4.170 0.001 0.000 0.285 65 I C -0.772 175.182 176.117 -0.273 0.000 1.041 65 I CA -0.828 60.215 61.300 -0.427 0.000 1.199 65 I CB 1.381 38.974 38.000 -0.679 0.000 1.370 65 I HN 0.265 nan 8.210 nan 0.000 0.470 66 V N 7.569 127.383 119.914 -0.167 0.000 2.364 66 V HA 0.283 4.403 4.120 0.001 0.000 0.272 66 V C 0.327 176.377 176.094 -0.073 0.000 1.036 66 V CA -0.493 61.751 62.300 -0.095 0.000 0.880 66 V CB 1.210 33.004 31.823 -0.048 0.000 0.991 66 V HN 0.493 nan 8.190 nan 0.000 0.460 67 L N 5.669 126.847 121.223 -0.075 0.000 2.313 67 L HA 0.338 4.678 4.340 0.001 0.000 0.282 67 L C 0.613 177.447 176.870 -0.060 0.000 1.092 67 L CA -0.312 54.489 54.840 -0.066 0.000 0.831 67 L CB 0.678 42.695 42.059 -0.070 0.000 1.159 67 L HN 0.604 nan 8.230 nan 0.000 0.442 68 Q N 1.573 121.337 119.800 -0.058 0.000 2.414 68 Q HA 0.106 4.447 4.340 0.001 0.000 0.206 68 Q C -0.209 175.724 176.000 -0.111 0.000 1.058 68 Q CA -0.477 55.290 55.803 -0.060 0.000 1.025 68 Q CB 0.603 29.318 28.738 -0.038 0.000 1.196 68 Q HN 0.352 nan 8.270 nan 0.000 0.586 69 E N -0.394 119.755 120.200 -0.085 0.000 2.351 69 E HA 0.286 4.636 4.350 0.001 0.000 0.266 69 E C 0.504 177.009 176.600 -0.158 0.000 1.031 69 E CA 1.224 57.566 56.400 -0.098 0.000 0.911 69 E CB -0.232 29.446 29.700 -0.038 0.000 0.986 69 E HN 0.713 nan 8.360 nan 0.000 0.446 70 G N 3.792 112.418 108.800 -0.290 0.000 2.176 70 G HA2 -0.313 3.647 3.960 0.001 0.000 0.253 70 G HA3 -0.313 3.647 3.960 0.001 0.000 0.253 70 G C 0.195 174.680 174.900 -0.691 0.000 0.979 70 G CA 0.263 45.135 45.100 -0.380 0.000 0.641 70 G HN 0.537 nan 8.290 nan 0.000 0.530 71 E N 0.113 119.907 120.200 -0.677 0.000 2.174 71 E HA 0.639 4.990 4.350 0.001 0.000 0.282 71 E C -0.701 175.515 176.600 -0.640 0.000 0.992 71 E CA -0.827 55.283 56.400 -0.483 0.000 0.803 71 E CB 0.551 30.140 29.700 -0.185 0.000 1.090 71 E HN 0.368 nan 8.360 nan 0.000 0.396 72 Y N 2.370 122.693 120.300 0.038 0.000 2.545 72 Y HA 0.340 4.891 4.550 0.001 0.000 0.348 72 Y C -0.225 175.710 175.900 0.060 0.000 1.002 72 Y CA -1.227 56.892 58.100 0.031 0.000 1.039 72 Y CB 1.327 39.796 38.460 0.016 0.000 1.271 72 Y HN 0.351 nan 8.280 nan 0.000 0.467 73 L N 3.002 124.358 121.223 0.222 0.000 2.369 73 L HA 0.221 4.562 4.340 0.001 0.000 0.279 73 L C 0.696 177.683 176.870 0.195 0.000 1.108 73 L CA -0.306 54.652 54.840 0.197 0.000 0.852 73 L CB 0.454 42.613 42.059 0.166 0.000 1.169 73 L HN 0.705 nan 8.230 nan 0.000 0.452 74 V N -0.359 119.670 119.914 0.192 0.000 3.253 74 V HA 0.676 4.797 4.120 0.001 0.000 0.320 74 V C 0.366 176.539 176.094 0.131 0.000 1.442 74 V CA 0.150 62.537 62.300 0.145 0.000 1.097 74 V CB 0.285 32.182 31.823 0.124 0.000 1.008 74 V HN 0.734 nan 8.190 nan 0.000 0.463 75 G N 0.390 109.293 108.800 0.173 0.000 2.691 75 G HA2 0.608 4.568 3.960 0.001 0.000 0.298 75 G HA3 0.608 4.568 3.960 0.001 0.000 0.298 75 G C -1.702 173.280 174.900 0.137 0.000 1.471 75 G CA -0.508 44.662 45.100 0.117 0.000 0.912 75 G HN 0.339 nan 8.290 nan 0.000 0.553 76 M N 1.114 120.707 119.600 -0.011 0.000 2.322 76 M HA 0.733 5.214 4.480 0.001 0.000 0.286 76 M C -0.627 175.453 176.300 -0.366 0.000 1.111 76 M CA -0.603 54.569 55.300 -0.212 0.000 0.941 76 M CB 1.766 34.324 32.600 -0.071 0.000 1.671 76 M HN 0.985 nan 8.290 nan 0.000 0.470 77 K N 2.359 122.421 120.400 -0.564 0.000 2.495 77 K HA 1.035 5.355 4.320 0.001 0.000 0.268 77 K C -0.564 175.380 176.600 -1.093 0.000 1.008 77 K CA -0.245 55.526 56.287 -0.860 0.000 0.882 77 K CB 1.845 34.013 32.500 -0.554 0.000 1.443 77 K HN 1.199 nan 8.250 nan 0.000 0.447 78 G N -0.509 107.399 108.800 -1.487 0.000 2.335 78 G HA2 0.513 4.473 3.960 0.001 0.000 0.291 78 G HA3 0.513 4.473 3.960 0.001 0.000 0.291 78 G C -1.802 172.717 174.900 -0.634 0.000 1.261 78 G CA -0.329 44.231 45.100 -0.900 0.000 0.871 78 G HN 0.706 nan 8.290 nan 0.000 0.491 79 E N -0.848 119.275 120.200 -0.129 0.000 2.356 79 E HA 0.556 4.906 4.350 0.001 0.000 0.275 79 E C -1.632 175.100 176.600 0.220 0.000 0.904 79 E CA -0.727 55.664 56.400 -0.014 0.000 0.757 79 E CB 2.741 32.372 29.700 -0.115 0.000 1.232 79 E HN 0.594 nan 8.360 nan 0.000 0.442 80 F N -0.647 119.424 119.950 0.201 0.000 2.551 80 F HA 0.932 5.459 4.527 0.001 0.000 0.316 80 F C 0.064 175.931 175.800 0.111 0.000 1.089 80 F CA -0.687 57.408 58.000 0.158 0.000 0.915 80 F CB 2.003 41.105 39.000 0.169 0.000 1.186 80 F HN 0.538 nan 8.300 nan 0.000 0.456 81 G N 1.200 110.167 108.800 0.279 0.000 2.495 81 G HA2 0.172 4.133 3.960 0.001 0.000 0.294 81 G HA3 0.172 4.133 3.960 0.001 0.000 0.294 81 G C -2.178 172.845 174.900 0.205 0.000 1.397 81 G CA -1.271 43.941 45.100 0.187 0.000 0.790 81 G HN 0.862 nan 8.290 nan 0.000 0.486 82 N N -0.379 118.423 118.700 0.171 0.000 2.497 82 N HA 0.224 4.964 4.740 0.001 0.000 0.268 82 N C -1.564 174.091 175.510 0.241 0.000 1.171 82 N CA 0.212 53.369 53.050 0.179 0.000 0.948 82 N CB 0.748 39.307 38.487 0.120 0.000 1.069 82 N HN 0.452 nan 8.380 nan 0.000 0.460 83 Y N 4.059 124.426 120.300 0.111 0.000 2.373 83 Y HA 0.189 4.740 4.550 0.001 0.000 0.327 83 Y C -0.376 175.688 175.900 0.273 0.000 1.036 83 Y CA -0.381 57.806 58.100 0.146 0.000 1.265 83 Y CB -0.223 38.238 38.460 0.001 0.000 1.108 83 Y HN 0.726 nan 8.280 nan 0.000 0.471 84 H N 3.766 122.705 119.070 -0.219 0.000 2.819 84 H HA -0.193 4.363 4.556 0.001 0.000 0.315 84 H C 1.268 176.587 175.328 -0.015 0.000 1.242 84 H CA 1.095 57.040 56.048 -0.173 0.000 1.157 84 H CB -1.096 28.489 29.762 -0.294 0.000 1.451 84 H HN 1.211 nan 8.280 nan 0.000 0.430 85 G N -1.008 107.843 108.800 0.085 0.000 2.159 85 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 85 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 85 G C 0.135 175.110 174.900 0.125 0.000 0.977 85 G CA 0.247 45.399 45.100 0.087 0.000 0.652 85 G HN 0.516 nan 8.290 nan 0.000 0.531 86 V N 0.343 120.364 119.914 0.179 0.000 2.588 86 V HA 0.622 4.743 4.120 0.001 0.000 0.304 86 V C 0.401 176.624 176.094 0.216 0.000 1.042 86 V CA -1.009 61.412 62.300 0.202 0.000 0.877 86 V CB 2.146 34.133 31.823 0.273 0.000 0.996 86 V HN 0.247 nan 8.190 nan 0.000 0.425 87 V N 5.808 125.831 119.914 0.181 0.000 2.389 87 V HA 0.499 4.620 4.120 0.001 0.000 0.264 87 V C 0.120 176.330 176.094 0.194 0.000 1.049 87 V CA -0.033 62.385 62.300 0.196 0.000 0.932 87 V CB 1.048 32.974 31.823 0.172 0.000 1.011 87 V HN 0.779 nan 8.190 nan 0.000 0.475 88 V N 3.138 123.188 119.914 0.225 0.000 3.160 88 V HA 0.649 4.770 4.120 0.001 0.000 0.310 88 V C -0.230 176.000 176.094 0.228 0.000 1.181 88 V CA -1.070 61.355 62.300 0.209 0.000 1.047 88 V CB 2.055 34.006 31.823 0.214 0.000 1.068 88 V HN 0.284 nan 8.190 nan 0.000 0.441 89 V N 2.304 122.351 119.914 0.221 0.000 2.450 89 V HA 0.326 4.446 4.120 0.001 0.000 0.281 89 V C 1.591 177.759 176.094 0.124 0.000 1.019 89 V CA 1.343 63.794 62.300 0.251 0.000 1.062 89 V CB 0.241 32.230 31.823 0.276 0.000 0.979 89 V HN 1.230 nan 8.190 nan 0.000 0.477 90 G N 5.294 114.155 108.800 0.102 0.000 2.492 90 G HA2 0.074 4.034 3.960 0.001 0.000 0.214 90 G HA3 0.074 4.034 3.960 0.001 0.000 0.214 90 G C 0.540 175.432 174.900 -0.015 0.000 1.147 90 G CA 0.048 45.139 45.100 -0.014 0.000 0.809 90 G HN 0.582 nan 8.290 nan 0.000 0.533 91 K N -0.740 119.671 120.400 0.017 0.000 2.498 91 K HA 0.637 4.957 4.320 0.001 0.000 0.254 91 K C -2.136 174.448 176.600 -0.026 0.000 0.933 91 K CA -0.751 55.520 56.287 -0.026 0.000 0.806 91 K CB 2.887 35.327 32.500 -0.101 0.000 1.301 91 K HN 0.033 nan 8.250 nan 0.000 0.432 92 L N 0.725 121.932 121.223 -0.028 0.000 2.505 92 L HA 0.684 5.025 4.340 0.001 0.000 0.266 92 L C -1.105 175.682 176.870 -0.138 0.000 0.954 92 L CA 0.098 54.895 54.840 -0.072 0.000 0.852 92 L CB 2.203 44.321 42.059 0.099 0.000 1.282 92 L HN 0.772 nan 8.230 nan 0.000 0.403 93 G N 2.647 111.240 108.800 -0.344 0.000 2.574 93 G HA2 0.738 4.699 3.960 0.001 0.000 0.299 93 G HA3 0.738 4.699 3.960 0.001 0.000 0.299 93 G C -1.902 172.734 174.900 -0.440 0.000 1.298 93 G CA -0.438 44.486 45.100 -0.292 0.000 0.952 93 G HN 0.329 nan 8.290 nan 0.000 0.477 94 F N 0.288 120.299 119.950 0.102 0.000 2.576 94 F HA 0.667 5.194 4.527 0.001 0.000 0.313 94 F C 0.534 176.444 175.800 0.183 0.000 1.078 94 F CA -0.735 57.355 58.000 0.150 0.000 0.921 94 F CB 2.910 42.028 39.000 0.197 0.000 1.232 94 F HN 0.570 nan 8.300 nan 0.000 0.459 95 S N -0.188 115.712 115.700 0.333 0.000 2.536 95 S HA 0.864 5.335 4.470 0.001 0.000 0.298 95 S C -0.505 174.261 174.600 0.276 0.000 1.083 95 S CA -0.556 57.803 58.200 0.266 0.000 0.995 95 S CB 1.835 65.103 63.200 0.114 0.000 1.058 95 S HN 0.763 nan 8.310 nan 0.000 0.488 96 T N -1.007 113.703 114.554 0.260 0.000 2.919 96 T HA 0.422 4.772 4.350 0.001 0.000 0.282 96 T C 0.958 175.741 174.700 0.138 0.000 1.020 96 T CA -0.699 61.526 62.100 0.208 0.000 0.994 96 T CB 0.659 69.665 68.868 0.230 0.000 1.180 96 T HN 0.673 nan 8.240 nan 0.000 0.566 97 N N 0.310 119.083 118.700 0.121 0.000 2.609 97 N HA -0.065 4.675 4.740 0.001 0.000 0.190 97 N C 0.867 176.411 175.510 0.057 0.000 1.157 97 N CA 0.449 53.554 53.050 0.091 0.000 0.918 97 N CB -0.095 38.460 38.487 0.113 0.000 0.978 97 N HN 0.512 nan 8.380 nan 0.000 0.448 98 K N -0.323 120.112 120.400 0.057 0.000 2.380 98 K HA 0.212 4.532 4.320 0.001 0.000 0.200 98 K C 0.412 177.013 176.600 0.001 0.000 1.201 98 K CA 0.231 56.535 56.287 0.029 0.000 0.916 98 K CB 1.174 33.693 32.500 0.032 0.000 1.187 98 K HN 0.139 nan 8.250 nan 0.000 0.498 99 K N 0.439 120.840 120.400 0.002 0.000 2.556 99 K HA 0.283 4.603 4.320 0.001 0.000 0.274 99 K C -1.389 175.111 176.600 -0.166 0.000 0.966 99 K CA -0.322 55.882 56.287 -0.138 0.000 0.865 99 K CB 2.460 34.794 32.500 -0.277 0.000 1.444 99 K HN -0.132 nan 8.250 nan 0.000 0.433 100 S N 0.856 116.392 115.700 -0.273 0.000 2.565 100 S HA 0.600 5.071 4.470 0.001 0.000 0.290 100 S C -1.675 172.692 174.600 -0.388 0.000 1.150 100 S CA -0.411 57.676 58.200 -0.188 0.000 1.058 100 S CB 0.362 63.483 63.200 -0.131 0.000 1.032 100 S HN 0.395 nan 8.310 nan 0.000 0.510 101 Y N 1.390 121.695 120.300 0.007 0.000 2.406 101 Y HA 0.595 5.146 4.550 0.001 0.000 0.340 101 Y C 0.819 176.557 175.900 -0.270 0.000 0.975 101 Y CA 0.238 58.342 58.100 0.006 0.000 1.056 101 Y CB 1.798 40.394 38.460 0.227 0.000 1.210 101 Y HN 1.046 nan 8.280 nan 0.000 0.448 102 G N 3.114 111.562 108.800 -0.585 0.000 2.542 102 G HA2 -0.184 3.776 3.960 0.001 0.000 0.235 102 G HA3 -0.184 3.776 3.960 0.001 0.000 0.235 102 G C -2.559 171.976 174.900 -0.608 0.000 1.286 102 G CA -0.947 43.388 45.100 -1.276 0.000 0.904 102 G HN 0.580 nan 8.290 nan 0.000 0.577 103 P HA 0.513 nan 4.420 nan 0.000 0.269 103 P C -0.759 176.154 177.300 -0.644 0.000 1.215 103 P CA 0.198 62.980 63.100 -0.529 0.000 0.780 103 P CB 0.196 31.708 31.700 -0.313 0.000 0.898 104 F N 0.256 120.150 119.950 -0.094 0.000 2.469 104 F HA 0.633 5.161 4.527 0.001 0.000 0.332 104 F C 1.107 176.873 175.800 -0.056 0.000 1.103 104 F CA 0.071 58.004 58.000 -0.111 0.000 0.979 104 F CB 2.021 40.968 39.000 -0.088 0.000 1.137 104 F HN 0.696 nan 8.300 nan 0.000 0.463 105 G N 2.407 111.280 108.800 0.123 0.000 2.617 105 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 105 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 105 G C -0.887 174.002 174.900 -0.017 0.000 1.214 105 G CA -0.970 44.151 45.100 0.035 0.000 0.796 105 G HN 0.808 nan 8.290 nan 0.000 0.654 106 N N -0.823 117.853 118.700 -0.040 0.000 2.197 106 N HA 0.264 5.005 4.740 0.001 0.000 0.228 106 N C -0.123 175.365 175.510 -0.036 0.000 1.212 106 N CA 0.064 53.094 53.050 -0.033 0.000 0.883 106 N CB 1.170 39.651 38.487 -0.010 0.000 1.107 106 N HN 0.512 nan 8.380 nan 0.000 0.519 107 T N 0.565 115.085 114.554 -0.058 0.000 2.770 107 T HA 0.382 4.733 4.350 0.001 0.000 0.297 107 T C 0.680 175.363 174.700 -0.028 0.000 0.997 107 T CA -0.665 61.415 62.100 -0.033 0.000 0.949 107 T CB 1.272 70.109 68.868 -0.053 0.000 0.941 107 T HN 0.160 nan 8.240 nan 0.000 0.457 108 G N 1.648 110.434 108.800 -0.023 0.000 2.544 108 G HA2 0.573 4.533 3.960 0.001 0.000 0.242 108 G HA3 0.573 4.533 3.960 0.001 0.000 0.242 108 G C 0.313 175.190 174.900 -0.038 0.000 1.247 108 G CA 0.101 45.176 45.100 -0.042 0.000 0.840 108 G HN 0.982 nan 8.290 nan 0.000 0.578 109 G N -0.894 107.858 108.800 -0.079 0.000 2.529 109 G HA2 0.448 4.409 3.960 0.001 0.000 0.238 109 G HA3 0.448 4.409 3.960 0.001 0.000 0.238 109 G C -0.681 174.090 174.900 -0.215 0.000 1.207 109 G CA -0.278 44.755 45.100 -0.113 0.000 0.928 109 G HN 0.716 nan 8.290 nan 0.000 0.495 110 T N 3.755 118.058 114.554 -0.418 0.000 2.737 110 T HA 0.503 4.853 4.350 0.001 0.000 0.296 110 T C -2.326 172.076 174.700 -0.497 0.000 0.922 110 T CA -0.485 61.294 62.100 -0.536 0.000 1.079 110 T CB 1.375 69.747 68.868 -0.826 0.000 0.892 110 T HN 0.327 nan 8.240 nan 0.000 0.514 111 P HA 0.302 nan 4.420 nan 0.000 0.271 111 P C -0.805 176.471 177.300 -0.041 0.000 1.216 111 P CA -0.431 62.556 63.100 -0.187 0.000 0.776 111 P CB 0.379 31.976 31.700 -0.171 0.000 0.881 112 F N -0.663 119.171 119.950 -0.194 0.000 2.603 112 F HA 0.812 5.340 4.527 0.001 0.000 0.317 112 F C -0.907 174.676 175.800 -0.362 0.000 1.066 112 F CA -1.090 56.745 58.000 -0.275 0.000 0.941 112 F CB 1.750 40.445 39.000 -0.508 0.000 1.291 112 F HN 0.379 nan 8.300 nan 0.000 0.472 113 S N 2.021 117.547 115.700 -0.289 0.000 2.543 113 S HA 0.679 5.149 4.470 0.001 0.000 0.271 113 S C -1.846 172.636 174.600 -0.197 0.000 1.148 113 S CA -0.679 57.331 58.200 -0.317 0.000 0.914 113 S CB 1.719 64.794 63.200 -0.208 0.000 1.096 113 S HN 1.134 nan 8.310 nan 0.000 0.471 114 L N 2.737 123.848 121.223 -0.188 0.000 2.470 114 L HA 0.548 4.888 4.340 0.001 0.000 0.253 114 L C -2.854 174.006 176.870 -0.016 0.000 1.163 114 L CA -1.574 53.232 54.840 -0.057 0.000 0.932 114 L CB 1.316 43.354 42.059 -0.034 0.000 1.213 114 L HN 0.464 nan 8.230 nan 0.000 0.485 115 P HA 0.299 nan 4.420 nan 0.000 0.280 115 P C -0.667 176.657 177.300 0.040 0.000 1.244 115 P CA 0.147 63.254 63.100 0.011 0.000 0.784 115 P CB 1.026 32.726 31.700 -0.000 0.000 0.913 116 I N 2.306 122.906 120.570 0.050 0.000 2.371 116 I HA 0.271 4.442 4.170 0.001 0.000 0.282 116 I C 1.386 177.531 176.117 0.045 0.000 1.031 116 I CA -0.598 60.736 61.300 0.057 0.000 1.180 116 I CB 1.353 39.395 38.000 0.070 0.000 1.336 116 I HN 0.318 nan 8.210 nan 0.000 0.467 117 A N 5.099 127.941 122.820 0.037 0.000 2.014 117 A HA 0.424 4.745 4.320 0.001 0.000 0.218 117 A C 1.132 178.732 177.584 0.028 0.000 1.163 117 A CA 1.130 53.185 52.037 0.030 0.000 0.652 117 A CB 0.074 19.088 19.000 0.025 0.000 0.808 117 A HN 0.718 nan 8.150 nan 0.000 0.449 118 A N -1.863 120.974 122.820 0.027 0.000 2.437 118 A HA 0.646 4.967 4.320 0.001 0.000 0.293 118 A C 0.224 177.818 177.584 0.016 0.000 1.038 118 A CA 0.182 52.230 52.037 0.019 0.000 0.708 118 A CB 0.367 19.375 19.000 0.013 0.000 1.251 118 A HN 2.101 nan 8.150 nan 0.000 0.409 119 G N 1.238 110.040 108.800 0.004 0.000 2.422 119 G HA2 0.452 4.413 3.960 0.001 0.000 0.607 119 G HA3 0.452 4.413 3.960 0.001 0.000 0.607 119 G C -0.813 174.086 174.900 -0.001 0.000 1.270 119 G CA -0.107 44.988 45.100 -0.009 0.000 0.992 119 G HN 1.852 nan 8.290 nan 0.000 0.499 120 K N -1.648 118.747 120.400 -0.009 0.000 2.579 120 K HA 0.746 5.067 4.320 0.001 0.000 0.284 120 K C -0.850 175.763 176.600 0.021 0.000 0.990 120 K CA -1.224 55.071 56.287 0.013 0.000 0.880 120 K CB 1.607 34.085 32.500 -0.037 0.000 1.488 120 K HN 0.594 nan 8.250 nan 0.000 0.425 121 I N 2.225 122.820 120.570 0.041 0.000 2.441 121 I HA 0.027 4.198 4.170 0.001 0.000 0.287 121 I C 0.768 176.859 176.117 -0.044 0.000 1.049 121 I CA -0.080 61.216 61.300 -0.007 0.000 1.381 121 I CB 1.497 39.484 38.000 -0.022 0.000 1.409 121 I HN 0.941 nan 8.210 nan 0.000 0.523 122 S N 2.993 118.659 115.700 -0.056 0.000 2.666 122 S HA 0.513 4.984 4.470 0.001 0.000 0.239 122 S C 0.326 174.847 174.600 -0.130 0.000 1.031 122 S CA -0.003 58.158 58.200 -0.064 0.000 1.015 122 S CB 0.766 63.944 63.200 -0.038 0.000 0.981 122 S HN 0.859 nan 8.310 nan 0.000 0.547 123 G N 0.083 108.773 108.800 -0.183 0.000 2.451 123 G HA2 0.542 4.502 3.960 0.001 0.000 0.292 123 G HA3 0.542 4.502 3.960 0.001 0.000 0.292 123 G C -2.019 172.794 174.900 -0.145 0.000 1.427 123 G CA -0.817 44.189 45.100 -0.157 0.000 0.792 123 G HN 0.141 nan 8.290 nan 0.000 0.498 124 F N -0.319 119.850 119.950 0.365 0.000 2.588 124 F HA 0.855 5.383 4.527 0.001 0.000 0.314 124 F C 0.008 176.077 175.800 0.449 0.000 1.069 124 F CA -0.695 57.540 58.000 0.393 0.000 0.931 124 F CB 2.483 41.699 39.000 0.360 0.000 1.260 124 F HN 0.654 nan 8.300 nan 0.000 0.465 125 F N -0.692 119.390 119.950 0.220 0.000 2.715 125 F HA 1.009 5.537 4.527 0.001 0.000 0.318 125 F C -0.192 175.134 175.800 -0.790 0.000 1.141 125 F CA -0.889 56.936 58.000 -0.292 0.000 0.950 125 F CB 1.615 40.490 39.000 -0.210 0.000 1.374 125 F HN 0.810 nan 8.300 nan 0.000 0.477 126 G N 0.790 108.734 108.800 -1.426 0.000 2.441 126 G HA2 0.438 4.398 3.960 0.001 0.000 0.222 126 G HA3 0.438 4.398 3.960 0.001 0.000 0.222 126 G C -2.045 172.275 174.900 -0.967 0.000 1.254 126 G CA -1.225 43.202 45.100 -1.122 0.000 0.959 126 G HN 0.789 nan 8.290 nan 0.000 0.474 127 R N -0.619 119.649 120.500 -0.387 0.000 2.621 127 R HA 0.646 4.987 4.340 0.001 0.000 0.284 127 R C -0.573 175.920 176.300 0.322 0.000 0.998 127 R CA -0.372 55.730 56.100 0.004 0.000 0.895 127 R CB 2.351 32.639 30.300 -0.020 0.000 1.195 127 R HN 1.050 nan 8.270 nan 0.000 0.450 128 G N -0.007 109.015 108.800 0.369 0.000 2.620 128 G HA2 0.641 4.601 3.960 0.001 0.000 0.301 128 G HA3 0.641 4.601 3.960 0.001 0.000 0.301 128 G C -0.760 174.244 174.900 0.173 0.000 1.347 128 G CA -0.352 44.924 45.100 0.293 0.000 0.971 128 G HN 0.648 nan 8.290 nan 0.000 0.488 129 G N -0.271 108.596 108.800 0.113 0.000 3.420 129 G HA2 0.357 4.318 3.960 0.001 0.000 0.183 129 G HA3 0.357 4.318 3.960 0.001 0.000 0.183 129 G C 0.452 175.312 174.900 -0.067 0.000 1.315 129 G CA 0.757 45.876 45.100 0.033 0.000 0.958 129 G HN 0.498 nan 8.290 nan 0.000 0.745 130 D N -0.632 119.646 120.400 -0.203 0.000 2.144 130 D HA 0.091 4.731 4.640 0.001 0.000 0.199 130 D C 0.388 176.305 176.300 -0.638 0.000 0.984 130 D CA 0.776 54.470 54.000 -0.510 0.000 0.834 130 D CB 0.048 40.383 40.800 -0.775 0.000 0.955 130 D HN 0.155 nan 8.370 nan 0.000 0.465 131 F N -0.994 119.007 119.950 0.085 0.000 2.782 131 F HA 0.392 4.920 4.527 0.001 0.000 0.366 131 F C -0.021 175.848 175.800 0.114 0.000 1.171 131 F CA -1.485 56.570 58.000 0.091 0.000 1.064 131 F CB 0.724 39.784 39.000 0.099 0.000 1.449 131 F HN -0.419 nan 8.300 nan 0.000 0.520 132 I N 1.506 122.288 120.570 0.354 0.000 2.269 132 I HA 0.175 4.346 4.170 0.001 0.000 0.293 132 I C 0.063 176.334 176.117 0.256 0.000 1.106 132 I CA -0.004 61.467 61.300 0.285 0.000 1.248 132 I CB -0.155 38.006 38.000 0.268 0.000 1.444 132 I HN 0.465 nan 8.210 nan 0.000 0.497 133 D N 5.334 125.872 120.400 0.230 0.000 2.117 133 D HA 0.046 4.687 4.640 0.001 0.000 0.197 133 D C 0.376 176.725 176.300 0.082 0.000 0.987 133 D CA 1.637 55.733 54.000 0.160 0.000 0.829 133 D CB 0.104 40.978 40.800 0.124 0.000 0.961 133 D HN 0.547 nan 8.370 nan 0.000 0.460 134 A N -0.516 122.342 122.820 0.064 0.000 2.574 134 A HA 0.661 4.981 4.320 0.001 0.000 0.297 134 A C -1.641 175.918 177.584 -0.042 0.000 1.062 134 A CA -0.572 51.430 52.037 -0.059 0.000 0.686 134 A CB 1.290 20.183 19.000 -0.178 0.000 1.285 134 A HN 0.108 nan 8.150 nan 0.000 0.403 135 I N 1.194 121.719 120.570 -0.075 0.000 2.569 135 I HA 0.720 4.891 4.170 0.001 0.000 0.290 135 I C 0.150 176.157 176.117 -0.184 0.000 1.088 135 I CA -0.191 61.090 61.300 -0.031 0.000 1.047 135 I CB 2.126 40.277 38.000 0.252 0.000 1.237 135 I HN 0.948 nan 8.210 nan 0.000 0.421 136 G N 5.109 113.549 108.800 -0.599 0.000 3.015 136 G HA2 0.738 4.699 3.960 0.001 0.000 0.281 136 G HA3 0.738 4.699 3.960 0.001 0.000 0.281 136 G C -2.032 172.569 174.900 -0.499 0.000 1.386 136 G CA -0.586 43.984 45.100 -0.883 0.000 0.959 136 G HN 0.469 nan 8.290 nan 0.000 0.522 137 V N -0.482 119.357 119.914 -0.126 0.000 2.932 137 V HA 0.508 4.629 4.120 0.001 0.000 0.307 137 V C -1.562 174.640 176.094 0.181 0.000 1.147 137 V CA -0.876 61.471 62.300 0.080 0.000 0.951 137 V CB 1.939 33.822 31.823 0.101 0.000 1.031 137 V HN 0.649 nan 8.190 nan 0.000 0.426 138 Y N 5.175 125.518 120.300 0.072 0.000 2.309 138 Y HA 0.604 5.155 4.550 0.001 0.000 0.327 138 Y C 0.341 176.235 175.900 -0.010 0.000 1.172 138 Y CA -0.114 58.007 58.100 0.034 0.000 1.280 138 Y CB 1.048 39.500 38.460 -0.013 0.000 1.234 138 Y HN 0.386 nan 8.280 nan 0.000 0.512 139 L N 3.605 124.912 121.223 0.139 0.000 2.342 139 L HA 0.639 4.980 4.340 0.001 0.000 0.271 139 L C -0.589 176.317 176.870 0.061 0.000 1.008 139 L CA -0.893 53.995 54.840 0.080 0.000 0.818 139 L CB 2.169 44.266 42.059 0.063 0.000 1.296 139 L HN 0.693 nan 8.230 nan 0.000 0.427 140 E N 1.343 121.556 120.200 0.022 0.000 2.433 140 E HA 0.597 4.947 4.350 0.001 0.000 0.278 140 E C -2.910 173.671 176.600 -0.032 0.000 0.976 140 E CA -2.020 54.378 56.400 -0.004 0.000 0.793 140 E CB 1.916 31.605 29.700 -0.018 0.000 1.311 140 E HN 0.158 nan 8.360 nan 0.000 0.460 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 141 P CB 0.000 31.677 31.700 -0.038 0.000 0.726