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 3oge_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.331 176.600 -0.449 0.000 1.382 2 E CA 0.000 56.280 56.400 -0.199 0.000 0.976 2 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 3 Q N 0.512 120.141 119.800 -0.285 0.000 2.230 3 Q HA 0.473 4.813 4.340 -0.000 0.000 0.253 3 Q C -1.451 174.488 176.000 -0.102 0.000 0.919 3 Q CA -0.600 55.037 55.803 -0.278 0.000 0.908 3 Q CB 1.488 30.113 28.738 -0.188 0.000 1.245 3 Q HN 0.203 nan 8.270 nan 0.000 0.437 4 Y N 1.341 121.603 120.300 -0.062 0.000 2.338 4 Y HA 0.272 4.822 4.550 -0.000 0.000 0.328 4 Y C -0.962 175.144 175.900 0.344 0.000 0.965 4 Y CA -1.599 56.426 58.100 -0.124 0.000 1.208 4 Y CB 0.421 38.633 38.460 -0.413 0.000 1.132 4 Y HN 0.605 nan 8.280 nan 0.000 0.469 5 Y N 1.780 122.412 120.300 0.552 0.000 2.352 5 Y HA 0.795 5.345 4.550 -0.000 0.000 0.326 5 Y C 0.192 176.225 175.900 0.223 0.000 1.166 5 Y CA -0.634 57.709 58.100 0.404 0.000 1.182 5 Y CB 1.460 40.186 38.460 0.444 0.000 1.216 5 Y HN 0.718 nan 8.280 nan 0.000 0.474 6 G N 2.174 110.532 108.800 -0.737 0.000 2.591 6 G HA2 0.361 4.321 3.960 -0.000 0.000 0.306 6 G HA3 0.361 4.321 3.960 -0.000 0.000 0.306 6 G C -1.460 172.880 174.900 -0.932 0.000 1.334 6 G CA -0.856 43.853 45.100 -0.652 0.000 0.981 6 G HN 0.547 nan 8.290 nan 0.000 0.491 7 T N 1.655 115.875 114.554 -0.557 0.000 3.162 7 T HA 0.473 4.823 4.350 -0.000 0.000 0.316 7 T C 0.821 175.412 174.700 -0.180 0.000 1.182 7 T CA -0.024 61.880 62.100 -0.328 0.000 1.015 7 T CB 0.570 69.352 68.868 -0.145 0.000 1.089 7 T HN 0.712 nan 8.240 nan 0.000 0.646 8 G N 2.562 111.264 108.800 -0.163 0.000 2.353 8 G HA2 0.605 4.565 3.960 -0.000 0.000 0.284 8 G HA3 0.605 4.565 3.960 -0.000 0.000 0.284 8 G C -0.379 174.495 174.900 -0.043 0.000 1.172 8 G CA -0.599 44.444 45.100 -0.094 0.000 0.854 8 G HN 0.618 nan 8.290 nan 0.000 0.485 9 R N 1.618 122.101 120.500 -0.028 0.000 2.736 9 R HA 0.457 4.797 4.340 -0.000 0.000 0.250 9 R C -1.658 174.639 176.300 -0.005 0.000 1.098 9 R CA -0.799 55.296 56.100 -0.008 0.000 0.978 9 R CB 1.428 31.726 30.300 -0.003 0.000 1.263 9 R HN 0.601 nan 8.270 nan 0.000 0.460 10 R N 3.501 124.002 120.500 0.002 0.000 2.937 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.273 10 R C -1.364 174.939 176.300 0.005 0.000 1.176 10 R CA -0.451 55.650 56.100 0.002 0.000 1.132 10 R CB 1.268 31.567 30.300 -0.001 0.000 1.270 10 R HN 0.862 nan 8.270 nan 0.000 0.425 11 K N 3.044 123.447 120.400 0.005 0.000 3.150 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 11 K C -0.514 176.090 176.600 0.008 0.000 1.028 11 K CA 1.559 57.848 56.287 0.005 0.000 0.753 11 K CB -0.512 31.990 32.500 0.002 0.000 1.288 11 K HN 0.838 nan 8.250 nan 0.000 0.473 12 E N -3.820 116.386 120.200 0.010 0.000 3.181 12 E HA -0.231 4.119 4.350 -0.000 0.000 0.293 12 E C -0.426 176.185 176.600 0.018 0.000 0.936 12 E CA 1.427 57.835 56.400 0.013 0.000 0.975 12 E CB -1.694 28.013 29.700 0.012 0.000 1.496 12 E HN 0.634 nan 8.360 nan 0.000 0.429 13 A N -0.143 122.688 122.820 0.019 0.000 2.356 13 A HA 0.760 5.079 4.320 -0.000 0.000 0.323 13 A C -0.273 177.325 177.584 0.024 0.000 1.119 13 A CA -0.359 51.695 52.037 0.027 0.000 0.790 13 A CB 2.088 21.106 19.000 0.030 0.000 1.273 13 A HN 0.057 nan 8.150 nan 0.000 0.452 14 V N 0.880 120.811 119.914 0.029 0.000 2.567 14 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 14 V C -0.087 176.018 176.094 0.018 0.000 1.047 14 V CA -0.206 62.107 62.300 0.021 0.000 0.880 14 V CB 1.396 33.234 31.823 0.025 0.000 1.009 14 V HN 1.374 nan 8.190 nan 0.000 0.429 15 A N 5.192 128.012 122.820 0.001 0.000 2.303 15 A HA 0.823 5.143 4.320 -0.000 0.000 0.320 15 A C -0.184 177.366 177.584 -0.056 0.000 1.192 15 A CA -0.701 51.323 52.037 -0.021 0.000 0.821 15 A CB 0.910 19.904 19.000 -0.011 0.000 1.188 15 A HN 0.796 nan 8.150 nan 0.000 0.492 16 R N 2.125 122.577 120.500 -0.081 0.000 2.233 16 R HA 0.459 4.799 4.340 -0.000 0.000 0.334 16 R C -0.980 175.110 176.300 -0.350 0.000 1.037 16 R CA -0.246 55.797 56.100 -0.094 0.000 0.920 16 R CB 1.233 31.482 30.300 -0.084 0.000 1.137 16 R HN 0.512 nan 8.270 nan 0.000 0.492 17 V N 4.458 124.180 119.914 -0.320 0.000 2.617 17 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 17 V C -0.111 175.823 176.094 -0.265 0.000 1.048 17 V CA -0.358 61.763 62.300 -0.298 0.000 0.964 17 V CB 1.215 32.930 31.823 -0.181 0.000 1.004 17 V HN 0.525 nan 8.190 nan 0.000 0.466 18 F N 3.168 123.226 119.950 0.180 0.000 2.603 18 F HA 0.700 5.227 4.527 -0.000 0.000 0.317 18 F C -0.377 175.489 175.800 0.110 0.000 1.066 18 F CA -1.009 57.110 58.000 0.198 0.000 0.941 18 F CB 2.162 41.299 39.000 0.229 0.000 1.291 18 F HN 0.142 nan 8.300 nan 0.000 0.472 19 L N 2.917 124.307 121.223 0.278 0.000 2.518 19 L HA 0.465 4.805 4.340 -0.000 0.000 0.262 19 L C -1.069 175.702 176.870 -0.164 0.000 0.982 19 L CA -0.615 54.316 54.840 0.151 0.000 0.873 19 L CB 1.713 43.959 42.059 0.313 0.000 1.198 19 L HN 0.496 nan 8.230 nan 0.000 0.427 20 R N 3.340 123.759 120.500 -0.134 0.000 2.255 20 R HA 0.466 4.806 4.340 -0.000 0.000 0.326 20 R C -2.463 173.671 176.300 -0.277 0.000 0.986 20 R CA -1.909 54.020 56.100 -0.285 0.000 0.847 20 R CB 0.855 31.037 30.300 -0.197 0.000 1.111 20 R HN 0.141 nan 8.270 nan 0.000 0.452 21 P HA 0.151 nan 4.420 nan 0.000 0.266 21 P C 0.097 177.244 177.300 -0.256 0.000 1.193 21 P CA 0.450 63.289 63.100 -0.435 0.000 0.770 21 P CB 0.903 32.371 31.700 -0.387 0.000 0.836 22 G N 1.757 110.427 108.800 -0.217 0.000 2.553 22 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.106 22 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.106 22 G C 0.277 175.127 174.900 -0.083 0.000 1.126 22 G CA -0.178 44.846 45.100 -0.127 0.000 1.075 22 G HN 0.458 nan 8.290 nan 0.000 0.472 23 N N 0.080 118.751 118.700 -0.049 0.000 2.058 23 N HA 0.321 5.061 4.740 -0.000 0.000 0.180 23 N C 1.562 177.070 175.510 -0.004 0.000 1.097 23 N CA 1.592 54.630 53.050 -0.020 0.000 0.921 23 N CB -0.068 38.414 38.487 -0.007 0.000 1.033 23 N HN 1.102 nan 8.380 nan 0.000 0.437 24 G N -0.979 107.830 108.800 0.015 0.000 3.894 24 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.179 24 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.179 24 G C -0.624 174.299 174.900 0.039 0.000 1.083 24 G CA -0.412 44.708 45.100 0.033 0.000 0.841 24 G HN 0.361 nan 8.290 nan 0.000 0.598 25 K N 0.656 121.079 120.400 0.040 0.000 2.397 25 K HA 0.460 4.780 4.320 -0.000 0.000 0.265 25 K C -0.816 175.814 176.600 0.049 0.000 0.982 25 K CA 0.024 56.344 56.287 0.055 0.000 0.931 25 K CB 1.418 33.951 32.500 0.055 0.000 0.943 25 K HN -0.032 nan 8.250 nan 0.000 0.501 26 V N 1.528 121.480 119.914 0.064 0.000 2.733 26 V HA 0.264 4.383 4.120 -0.000 0.000 0.306 26 V C -0.802 175.348 176.094 0.093 0.000 1.084 26 V CA -0.842 61.468 62.300 0.017 0.000 0.905 26 V CB 2.238 33.941 31.823 -0.200 0.000 1.010 26 V HN 0.984 nan 8.190 nan 0.000 0.424 27 T N 3.582 118.166 114.554 0.049 0.000 2.885 27 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 27 T C -0.845 173.755 174.700 -0.167 0.000 1.019 27 T CA -0.531 61.571 62.100 0.002 0.000 1.010 27 T CB 1.969 70.896 68.868 0.097 0.000 1.022 27 T HN 0.392 nan 8.240 nan 0.000 0.466 28 V N 3.628 123.406 119.914 -0.227 0.000 2.524 28 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 28 V C -0.275 175.493 176.094 -0.544 0.000 1.035 28 V CA -1.076 60.995 62.300 -0.382 0.000 0.867 28 V CB 1.410 33.035 31.823 -0.331 0.000 1.004 28 V HN 0.975 nan 8.190 nan 0.000 0.426 29 N N 3.726 122.147 118.700 -0.465 0.000 2.725 29 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 29 N C 1.075 176.432 175.510 -0.254 0.000 1.031 29 N CA 1.761 54.594 53.050 -0.362 0.000 0.720 29 N CB -0.876 37.336 38.487 -0.458 0.000 0.930 29 N HN 1.641 nan 8.380 nan 0.000 0.543 30 G N -0.835 107.877 108.800 -0.147 0.000 2.249 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 30 G C -0.194 174.670 174.900 -0.059 0.000 1.036 30 G CA 0.812 45.897 45.100 -0.026 0.000 0.824 30 G HN 0.767 nan 8.290 nan 0.000 0.504 31 Q N -0.490 119.240 119.800 -0.116 0.000 2.353 31 Q HA 0.313 4.653 4.340 -0.000 0.000 0.275 31 Q C -0.811 175.153 176.000 -0.059 0.000 1.029 31 Q CA -0.926 54.828 55.803 -0.081 0.000 0.848 31 Q CB 1.346 30.025 28.738 -0.098 0.000 1.390 31 Q HN 0.235 nan 8.270 nan 0.000 0.401 32 D N 1.693 122.094 120.400 0.001 0.000 2.563 32 D HA -0.122 4.518 4.640 -0.000 0.000 0.229 32 D C 0.536 176.870 176.300 0.057 0.000 1.159 32 D CA 0.528 54.556 54.000 0.046 0.000 0.869 32 D CB 0.546 41.375 40.800 0.049 0.000 1.203 32 D HN 0.519 nan 8.370 nan 0.000 0.478 33 F N 4.067 123.996 119.950 -0.036 0.000 2.102 33 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 33 F C 1.780 177.589 175.800 0.016 0.000 1.105 33 F CA 1.431 59.409 58.000 -0.037 0.000 1.239 33 F CB -0.282 38.736 39.000 0.031 0.000 0.991 33 F HN 0.395 nan 8.300 nan 0.000 0.474 34 N N -0.156 118.519 118.700 -0.042 0.000 2.515 34 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 34 N C 1.607 177.066 175.510 -0.086 0.000 1.109 34 N CA 0.807 53.790 53.050 -0.111 0.000 0.903 34 N CB -0.130 38.372 38.487 0.025 0.000 0.969 34 N HN 0.552 nan 8.380 nan 0.000 0.450 35 E N -0.991 119.172 120.200 -0.061 0.000 2.290 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 35 E C 1.159 177.738 176.600 -0.035 0.000 0.948 35 E CA 0.072 56.453 56.400 -0.031 0.000 0.895 35 E CB 0.032 29.732 29.700 0.000 0.000 0.865 35 E HN 0.350 nan 8.360 nan 0.000 0.486 36 Y N 0.322 120.467 120.300 -0.258 0.000 2.220 36 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 36 Y C 0.614 176.341 175.900 -0.288 0.000 1.129 36 Y CA 1.259 59.148 58.100 -0.351 0.000 1.161 36 Y CB 0.029 38.134 38.460 -0.591 0.000 0.997 36 Y HN -0.063 nan 8.280 nan 0.000 0.522 37 F N 1.761 121.540 119.950 -0.286 0.000 2.899 37 F HA 0.236 4.763 4.527 -0.000 0.000 0.308 37 F C 0.469 176.107 175.800 -0.270 0.000 1.221 37 F CA -0.463 57.311 58.000 -0.376 0.000 1.265 37 F CB -0.202 38.524 39.000 -0.457 0.000 1.253 37 F HN -0.023 nan 8.300 nan 0.000 0.534 38 Q N 1.146 120.914 119.800 -0.053 0.000 2.360 38 Q HA 0.428 4.768 4.340 -0.000 0.000 0.254 38 Q C 0.766 176.741 176.000 -0.042 0.000 0.975 38 Q CA 0.342 56.117 55.803 -0.047 0.000 0.912 38 Q CB 1.152 29.866 28.738 -0.041 0.000 1.212 38 Q HN 0.774 nan 8.270 nan 0.000 0.452 39 G N 3.588 112.365 108.800 -0.039 0.000 2.255 39 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.196 39 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.196 39 G C -0.131 174.740 174.900 -0.047 0.000 0.998 39 G CA -0.380 44.698 45.100 -0.037 0.000 0.656 39 G HN 0.556 nan 8.290 nan 0.000 0.490 40 L N 2.394 123.580 121.223 -0.061 0.000 2.270 40 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 40 L C 1.665 178.488 176.870 -0.078 0.000 1.059 40 L CA -0.845 53.943 54.840 -0.086 0.000 0.839 40 L CB 1.577 43.551 42.059 -0.143 0.000 1.221 40 L HN -0.047 nan 8.230 nan 0.000 0.431 41 V N 2.223 122.103 119.914 -0.057 0.000 3.444 41 V HA -0.100 4.020 4.120 -0.000 0.000 0.271 41 V C 2.094 178.162 176.094 -0.042 0.000 1.188 41 V CA 1.073 63.350 62.300 -0.039 0.000 1.168 41 V CB -0.926 30.882 31.823 -0.025 0.000 0.810 41 V HN 0.775 nan 8.190 nan 0.000 0.500 42 R N 0.222 120.678 120.500 -0.074 0.000 2.237 42 R HA 0.170 4.510 4.340 -0.000 0.000 0.195 42 R C 2.296 178.538 176.300 -0.097 0.000 0.956 42 R CA 0.894 56.946 56.100 -0.079 0.000 1.029 42 R CB -0.143 30.095 30.300 -0.103 0.000 0.972 42 R HN 0.432 nan 8.270 nan 0.000 0.493 43 A N 1.009 123.742 122.820 -0.145 0.000 1.859 43 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 43 A C 1.996 179.613 177.584 0.054 0.000 1.209 43 A CA 2.219 54.155 52.037 -0.169 0.000 0.639 43 A CB -1.161 17.720 19.000 -0.199 0.000 0.835 43 A HN 0.296 nan 8.150 nan 0.000 0.450 44 V N -2.753 117.210 119.914 0.082 0.000 3.330 44 V HA 0.150 4.270 4.120 -0.000 0.000 0.273 44 V C 2.083 178.252 176.094 0.124 0.000 1.179 44 V CA 1.560 63.965 62.300 0.176 0.000 1.174 44 V CB -1.529 30.369 31.823 0.125 0.000 0.794 44 V HN 0.605 nan 8.190 nan 0.000 0.527 45 A N 0.297 123.160 122.820 0.073 0.000 2.021 45 A HA 0.401 4.721 4.320 -0.000 0.000 0.216 45 A C 2.429 180.034 177.584 0.034 0.000 1.163 45 A CA 1.297 53.363 52.037 0.049 0.000 0.676 45 A CB -0.562 18.453 19.000 0.025 0.000 0.818 45 A HN 0.868 nan 8.150 nan 0.000 0.453 46 A N -0.094 122.757 122.820 0.051 0.000 1.908 46 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 46 A C 1.384 178.931 177.584 -0.062 0.000 1.181 46 A CA 1.316 53.358 52.037 0.009 0.000 0.627 46 A CB -0.521 18.537 19.000 0.095 0.000 0.818 46 A HN 0.387 nan 8.150 nan 0.000 0.445 47 L N 0.404 121.618 121.223 -0.016 0.000 2.855 47 L HA 0.099 4.439 4.340 -0.000 0.000 0.257 47 L C 1.565 178.393 176.870 -0.069 0.000 1.206 47 L CA 0.807 55.599 54.840 -0.079 0.000 1.042 47 L CB -0.759 41.270 42.059 -0.050 0.000 1.321 47 L HN 0.388 nan 8.230 nan 0.000 0.417 48 E N 0.673 120.810 120.200 -0.105 0.000 2.170 48 E HA -0.016 4.333 4.350 -0.000 0.000 0.191 48 E C -0.624 175.916 176.600 -0.100 0.000 0.981 48 E CA 0.558 56.934 56.400 -0.040 0.000 0.830 48 E CB -0.468 29.270 29.700 0.063 0.000 0.775 48 E HN 0.276 nan 8.360 nan 0.000 0.470 49 P HA -0.082 nan 4.420 nan 0.000 0.225 49 P C 1.252 178.495 177.300 -0.096 0.000 1.156 49 P CA 0.762 63.618 63.100 -0.408 0.000 0.787 49 P CB 0.127 31.345 31.700 -0.804 0.000 0.802 50 L N -0.779 120.374 121.223 -0.117 0.000 2.551 50 L HA 0.019 4.359 4.340 -0.000 0.000 0.228 50 L C 2.015 178.902 176.870 0.027 0.000 1.153 50 L CA 0.798 55.605 54.840 -0.055 0.000 0.851 50 L CB -0.217 41.794 42.059 -0.081 0.000 0.959 50 L HN -0.087 nan 8.230 nan 0.000 0.451 51 R N -0.843 119.685 120.500 0.047 0.000 2.432 51 R HA 0.254 4.594 4.340 -0.000 0.000 0.260 51 R C 0.656 177.019 176.300 0.106 0.000 0.935 51 R CA 0.244 56.391 56.100 0.077 0.000 1.080 51 R CB 0.653 30.996 30.300 0.071 0.000 1.155 51 R HN 0.086 nan 8.270 nan 0.000 0.531 52 A N 0.470 123.371 122.820 0.135 0.000 2.663 52 A HA 0.263 4.583 4.320 -0.000 0.000 0.273 52 A C 0.660 178.342 177.584 0.163 0.000 0.932 52 A CA -0.367 51.760 52.037 0.150 0.000 1.055 52 A CB 0.284 19.411 19.000 0.211 0.000 1.206 52 A HN 0.118 nan 8.150 nan 0.000 0.485 53 V N -5.249 114.781 119.914 0.195 0.000 3.221 53 V HA 0.257 4.377 4.120 -0.000 0.000 0.254 53 V C 0.423 176.769 176.094 0.419 0.000 1.586 53 V CA 0.745 63.277 62.300 0.386 0.000 1.074 53 V CB 0.074 32.163 31.823 0.443 0.000 0.912 53 V HN 0.251 nan 8.190 nan 0.000 0.426 54 D N 0.896 121.377 120.400 0.136 0.000 2.704 54 D HA -0.144 4.496 4.640 -0.000 0.000 0.186 54 D C 0.807 177.198 176.300 0.152 0.000 0.957 54 D CA 1.489 55.568 54.000 0.133 0.000 1.011 54 D CB -1.633 39.252 40.800 0.141 0.000 1.064 54 D HN 1.085 nan 8.370 nan 0.000 0.453 55 A N 0.528 123.452 122.820 0.174 0.000 3.113 55 A HA 0.583 4.903 4.320 -0.000 0.000 0.307 55 A C 1.289 179.026 177.584 0.255 0.000 1.025 55 A CA -0.348 51.833 52.037 0.241 0.000 1.012 55 A CB -0.035 19.172 19.000 0.345 0.000 1.085 55 A HN 0.212 nan 8.150 nan 0.000 0.519 56 L N -0.288 121.029 121.223 0.157 0.000 2.127 56 L HA 0.181 4.521 4.340 -0.000 0.000 0.203 56 L C 1.959 178.908 176.870 0.132 0.000 1.080 56 L CA 1.604 56.517 54.840 0.123 0.000 0.768 56 L CB 0.093 42.195 42.059 0.070 0.000 0.924 56 L HN 0.503 nan 8.230 nan 0.000 0.444 57 G N -0.946 107.915 108.800 0.102 0.000 3.181 57 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 57 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 57 G C 1.270 176.186 174.900 0.025 0.000 1.182 57 G CA -0.237 44.899 45.100 0.060 0.000 0.791 57 G HN 0.309 nan 8.290 nan 0.000 0.537 58 R N -0.949 119.585 120.500 0.055 0.000 2.308 58 R HA 0.252 4.592 4.340 -0.000 0.000 0.202 58 R C -0.626 175.392 176.300 -0.469 0.000 0.898 58 R CA 0.066 56.065 56.100 -0.167 0.000 1.046 58 R CB 0.485 30.703 30.300 -0.137 0.000 1.026 58 R HN 0.285 nan 8.270 nan 0.000 0.512 59 F N 1.052 120.989 119.950 -0.021 0.000 2.553 59 F HA 0.244 4.771 4.527 -0.000 0.000 0.335 59 F C -0.526 175.250 175.800 -0.040 0.000 1.148 59 F CA -1.363 56.616 58.000 -0.036 0.000 0.963 59 F CB 1.465 40.453 39.000 -0.021 0.000 1.217 59 F HN -0.256 nan 8.300 nan 0.000 0.441 60 D N 3.456 123.894 120.400 0.062 0.000 2.359 60 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 60 D C 0.049 176.404 176.300 0.092 0.000 1.264 60 D CA 0.233 54.263 54.000 0.050 0.000 0.911 60 D CB 1.302 42.105 40.800 0.005 0.000 1.056 60 D HN 0.519 nan 8.370 nan 0.000 0.499 61 A N 3.536 126.403 122.820 0.078 0.000 2.362 61 A HA 0.220 4.540 4.320 -0.000 0.000 0.276 61 A C -0.796 176.869 177.584 0.135 0.000 1.153 61 A CA -0.433 51.651 52.037 0.079 0.000 0.813 61 A CB 0.205 19.179 19.000 -0.043 0.000 1.081 61 A HN 0.546 nan 8.150 nan 0.000 0.507 62 Y N 3.634 123.989 120.300 0.093 0.000 2.388 62 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 62 Y C -1.096 174.858 175.900 0.089 0.000 0.963 62 Y CA -0.957 57.213 58.100 0.116 0.000 1.240 62 Y CB 0.672 39.245 38.460 0.188 0.000 1.118 62 Y HN 0.536 nan 8.280 nan 0.000 0.484 63 I N 4.491 124.803 120.570 -0.430 0.000 2.493 63 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 63 I C -0.151 175.658 176.117 -0.513 0.000 0.998 63 I CA -0.412 60.657 61.300 -0.385 0.000 1.137 63 I CB 2.279 40.164 38.000 -0.191 0.000 1.310 63 I HN 0.501 nan 8.210 nan 0.000 0.445 64 T N 4.895 119.239 114.554 -0.351 0.000 3.241 64 T HA 0.293 4.643 4.350 -0.000 0.000 0.387 64 T C -0.577 174.047 174.700 -0.126 0.000 1.451 64 T CA -0.279 61.675 62.100 -0.245 0.000 1.363 64 T CB 0.569 69.356 68.868 -0.134 0.000 1.074 64 T HN 0.368 nan 8.240 nan 0.000 0.598 65 V N 3.460 123.317 119.914 -0.094 0.000 2.546 65 V HA 0.661 4.781 4.120 -0.000 0.000 0.284 65 V C -0.111 175.990 176.094 0.011 0.000 1.050 65 V CA -0.433 61.864 62.300 -0.005 0.000 0.981 65 V CB 1.094 32.968 31.823 0.086 0.000 0.990 65 V HN 0.717 nan 8.190 nan 0.000 0.474 66 R N 4.405 124.921 120.500 0.027 0.000 2.518 66 R HA 0.605 4.945 4.340 -0.000 0.000 0.296 66 R C -0.436 175.890 176.300 0.043 0.000 1.080 66 R CA 0.348 56.467 56.100 0.032 0.000 0.922 66 R CB 1.324 31.633 30.300 0.016 0.000 1.184 66 R HN 1.409 nan 8.270 nan 0.000 0.445 67 G N 1.432 110.267 108.800 0.057 0.000 2.674 67 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 67 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 67 G C 0.119 175.050 174.900 0.051 0.000 1.195 67 G CA -0.423 44.706 45.100 0.048 0.000 0.776 67 G HN 1.251 nan 8.290 nan 0.000 0.654 68 G N -0.307 108.517 108.800 0.041 0.000 2.846 68 G HA2 0.585 4.545 3.960 -0.000 0.000 0.225 68 G HA3 0.585 4.545 3.960 -0.000 0.000 0.225 68 G C 1.007 175.927 174.900 0.034 0.000 1.285 68 G CA 1.122 46.242 45.100 0.034 0.000 1.055 68 G HN 2.866 nan 8.290 nan 0.000 0.579 69 G N -1.175 107.644 108.800 0.032 0.000 2.672 69 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 69 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 69 G C 0.249 175.164 174.900 0.025 0.000 1.375 69 G CA 0.639 45.753 45.100 0.023 0.000 0.890 69 G HN 0.954 nan 8.290 nan 0.000 0.476 70 K N -0.019 120.387 120.400 0.010 0.000 2.362 70 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 70 K C 2.131 178.664 176.600 -0.111 0.000 1.045 70 K CA 2.332 58.614 56.287 -0.007 0.000 0.936 70 K CB 0.018 32.484 32.500 -0.058 0.000 0.747 70 K HN 0.361 nan 8.250 nan 0.000 0.467 71 S N -1.977 113.661 115.700 -0.104 0.000 2.502 71 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 71 S C 1.928 176.470 174.600 -0.098 0.000 1.061 71 S CA 0.408 58.519 58.200 -0.150 0.000 0.935 71 S CB -0.250 62.882 63.200 -0.115 0.000 0.809 71 S HN 0.432 nan 8.310 nan 0.000 0.510 72 G N 1.240 110.013 108.800 -0.045 0.000 2.442 72 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 72 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 72 G C 1.408 176.304 174.900 -0.006 0.000 1.141 72 G CA 0.828 45.916 45.100 -0.020 0.000 0.763 72 G HN 0.591 nan 8.290 nan 0.000 0.554 73 Q N -0.246 119.566 119.800 0.020 0.000 2.096 73 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 73 Q C 2.599 178.624 176.000 0.042 0.000 0.982 73 Q CA 1.030 56.878 55.803 0.076 0.000 0.850 73 Q CB -0.222 28.636 28.738 0.200 0.000 0.901 73 Q HN 0.521 nan 8.270 nan 0.000 0.422 74 I N 1.052 121.575 120.570 -0.078 0.000 2.361 74 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 74 I C 1.661 177.739 176.117 -0.066 0.000 1.133 74 I CA 1.037 62.247 61.300 -0.151 0.000 1.413 74 I CB -0.292 37.484 38.000 -0.372 0.000 1.073 74 I HN 0.238 nan 8.210 nan 0.000 0.424 75 D N 0.943 121.312 120.400 -0.052 0.000 2.123 75 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 75 D C 2.266 178.554 176.300 -0.020 0.000 0.976 75 D CA 1.390 55.372 54.000 -0.030 0.000 0.831 75 D CB 0.174 40.960 40.800 -0.022 0.000 0.974 75 D HN 0.330 nan 8.370 nan 0.000 0.469 76 A N 1.310 124.123 122.820 -0.011 0.000 1.898 76 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 76 A C 2.292 179.860 177.584 -0.027 0.000 1.181 76 A CA 0.698 52.727 52.037 -0.013 0.000 0.620 76 A CB -0.675 18.326 19.000 0.002 0.000 0.819 76 A HN 0.146 nan 8.150 nan 0.000 0.442 77 I N -0.517 120.050 120.570 -0.005 0.000 2.264 77 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 77 I C 2.496 178.573 176.117 -0.066 0.000 1.111 77 I CA 1.822 63.115 61.300 -0.011 0.000 1.382 77 I CB -0.183 37.868 38.000 0.084 0.000 1.060 77 I HN 0.373 nan 8.210 nan 0.000 0.418 78 K N 0.782 121.140 120.400 -0.069 0.000 2.365 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.199 78 K C 2.053 178.562 176.600 -0.151 0.000 1.045 78 K CA 0.644 56.853 56.287 -0.129 0.000 0.962 78 K CB 0.200 32.638 32.500 -0.103 0.000 0.759 78 K HN 0.269 nan 8.250 nan 0.000 0.469 79 L N -0.144 121.021 121.223 -0.096 0.000 2.168 79 L HA 0.074 4.414 4.340 -0.000 0.000 0.203 79 L C 1.825 178.624 176.870 -0.117 0.000 1.078 79 L CA 1.846 56.637 54.840 -0.083 0.000 0.780 79 L CB -0.859 41.170 42.059 -0.049 0.000 0.939 79 L HN 0.274 nan 8.230 nan 0.000 0.451 80 G N -0.352 108.367 108.800 -0.135 0.000 2.813 80 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 80 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 80 G C 1.376 176.168 174.900 -0.180 0.000 1.150 80 G CA -0.074 44.917 45.100 -0.182 0.000 0.785 80 G HN 0.287 nan 8.290 nan 0.000 0.535 81 I N 0.775 121.239 120.570 -0.176 0.000 3.030 81 I HA 0.150 4.320 4.170 -0.000 0.000 0.270 81 I C 2.634 178.621 176.117 -0.216 0.000 1.211 81 I CA 0.840 62.022 61.300 -0.197 0.000 1.479 81 I CB -0.209 37.664 38.000 -0.212 0.000 1.105 81 I HN 0.223 nan 8.210 nan 0.000 0.447 82 A N 0.614 123.310 122.820 -0.205 0.000 1.973 82 A HA -0.030 4.290 4.320 -0.000 0.000 0.210 82 A C 2.409 179.937 177.584 -0.092 0.000 1.200 82 A CA 0.307 52.244 52.037 -0.168 0.000 0.707 82 A CB -0.267 18.624 19.000 -0.181 0.000 0.862 82 A HN 0.254 nan 8.150 nan 0.000 0.461 83 R N -0.158 120.283 120.500 -0.099 0.000 2.193 83 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 83 R C 1.887 178.136 176.300 -0.085 0.000 1.055 83 R CA 1.157 57.208 56.100 -0.081 0.000 0.995 83 R CB -0.206 30.035 30.300 -0.099 0.000 0.893 83 R HN 0.388 nan 8.270 nan 0.000 0.459 84 A N 0.967 123.725 122.820 -0.103 0.000 1.970 84 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 84 A C 1.708 179.293 177.584 0.001 0.000 1.170 84 A CA 0.672 52.688 52.037 -0.035 0.000 0.645 84 A CB -0.051 18.920 19.000 -0.049 0.000 0.816 84 A HN 0.377 nan 8.150 nan 0.000 0.447 85 L N -2.914 118.238 121.223 -0.118 0.000 2.628 85 L HA 0.385 4.725 4.340 -0.000 0.000 0.229 85 L C 1.337 178.128 176.870 -0.131 0.000 1.137 85 L CA 0.519 55.230 54.840 -0.216 0.000 0.909 85 L CB -0.298 41.514 42.059 -0.411 0.000 1.137 85 L HN -0.020 nan 8.230 nan 0.000 0.470 86 V N -0.924 118.963 119.914 -0.045 0.000 3.307 86 V HA -0.004 4.116 4.120 -0.000 0.000 0.253 86 V C 2.339 178.421 176.094 -0.020 0.000 1.149 86 V CA 1.190 63.492 62.300 0.004 0.000 1.112 86 V CB 0.640 32.473 31.823 0.016 0.000 0.777 86 V HN 0.689 nan 8.190 nan 0.000 0.464 87 Q N -0.459 119.316 119.800 -0.041 0.000 1.965 87 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 87 Q C 1.686 177.556 176.000 -0.215 0.000 0.981 87 Q CA 2.247 57.971 55.803 -0.131 0.000 0.834 87 Q CB -0.236 28.408 28.738 -0.157 0.000 0.900 87 Q HN 0.759 nan 8.270 nan 0.000 0.426 88 Y N 0.454 120.639 120.300 -0.191 0.000 2.619 88 Y HA 0.104 4.654 4.550 -0.000 0.000 0.308 88 Y C -0.275 175.502 175.900 -0.204 0.000 1.192 88 Y CA 0.141 58.073 58.100 -0.279 0.000 1.319 88 Y CB 0.305 38.371 38.460 -0.657 0.000 1.030 88 Y HN 0.034 nan 8.280 nan 0.000 0.517 89 N N -0.203 118.482 118.700 -0.025 0.000 2.572 89 N HA 0.118 4.858 4.740 -0.000 0.000 0.287 89 N C -2.461 173.106 175.510 0.094 0.000 1.136 89 N CA -1.033 52.041 53.050 0.041 0.000 0.900 89 N CB 2.137 40.614 38.487 -0.018 0.000 1.484 89 N HN -0.120 nan 8.380 nan 0.000 0.526 90 P HA 0.049 nan 4.420 nan 0.000 0.226 90 P C 0.311 177.659 177.300 0.080 0.000 1.161 90 P CA 0.864 64.000 63.100 0.061 0.000 0.804 90 P CB 0.932 32.652 31.700 0.033 0.000 0.829 91 D N -1.109 119.360 120.400 0.115 0.000 2.323 91 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 91 D C 0.525 176.837 176.300 0.019 0.000 0.973 91 D CA 0.635 54.669 54.000 0.056 0.000 0.874 91 D CB -0.127 40.694 40.800 0.035 0.000 0.930 91 D HN 0.223 nan 8.370 nan 0.000 0.521 92 Y N 0.661 120.967 120.300 0.010 0.000 2.706 92 Y HA 0.043 4.593 4.550 -0.000 0.000 0.362 92 Y C 1.776 177.683 175.900 0.012 0.000 1.107 92 Y CA 0.049 58.157 58.100 0.012 0.000 1.477 92 Y CB -0.043 38.420 38.460 0.004 0.000 1.326 92 Y HN -0.230 nan 8.280 nan 0.000 0.499 93 R N 0.707 121.257 120.500 0.084 0.000 2.300 93 R HA 0.268 4.608 4.340 -0.000 0.000 0.199 93 R C 0.952 177.269 176.300 0.028 0.000 0.920 93 R CA 0.520 56.653 56.100 0.056 0.000 1.046 93 R CB -0.015 30.305 30.300 0.033 0.000 0.984 93 R HN 0.117 nan 8.270 nan 0.000 0.493 94 A N 1.262 124.079 122.820 -0.004 0.000 3.105 94 A HA 0.285 4.605 4.320 -0.000 0.000 0.272 94 A C 0.051 177.628 177.584 -0.011 0.000 1.466 94 A CA -0.158 51.864 52.037 -0.026 0.000 1.101 94 A CB -0.344 18.620 19.000 -0.060 0.000 1.065 94 A HN 0.397 nan 8.150 nan 0.000 0.643 95 K N -2.605 117.820 120.400 0.041 0.000 2.504 95 K HA 0.149 4.469 4.320 -0.000 0.000 0.189 95 K C 0.330 177.023 176.600 0.155 0.000 1.803 95 K CA -0.010 56.331 56.287 0.090 0.000 1.040 95 K CB -0.515 32.092 32.500 0.178 0.000 1.587 95 K HN 0.107 nan 8.250 nan 0.000 0.584 96 L N 0.491 121.792 121.223 0.130 0.000 2.554 96 L HA 0.429 4.769 4.340 -0.000 0.000 0.225 96 L C 1.612 178.517 176.870 0.059 0.000 1.104 96 L CA 1.179 56.105 54.840 0.144 0.000 0.866 96 L CB 0.488 42.616 42.059 0.115 0.000 1.047 96 L HN 0.277 nan 8.230 nan 0.000 0.468 97 K N -0.714 119.695 120.400 0.015 0.000 2.418 97 K HA 0.303 4.623 4.320 -0.000 0.000 0.208 97 K C -0.864 175.708 176.600 -0.047 0.000 1.261 97 K CA 0.355 56.634 56.287 -0.013 0.000 0.874 97 K CB -1.092 31.404 32.500 -0.005 0.000 1.451 97 K HN -0.074 nan 8.250 nan 0.000 0.466 98 P HA -0.151 nan 4.420 nan 0.000 0.212 98 P C 0.285 177.512 177.300 -0.121 0.000 1.178 98 P CA 0.860 63.917 63.100 -0.070 0.000 0.915 98 P CB 0.112 31.777 31.700 -0.059 0.000 0.788 99 L N 0.896 122.015 121.223 -0.173 0.000 2.583 99 L HA 0.238 4.578 4.340 -0.000 0.000 0.239 99 L C 0.323 176.887 176.870 -0.509 0.000 1.347 99 L CA -0.091 54.541 54.840 -0.347 0.000 1.246 99 L CB -1.587 40.231 42.059 -0.402 0.000 1.496 99 L HN 0.041 nan 8.230 nan 0.000 0.413 100 G N 1.744 110.373 108.800 -0.285 0.000 2.904 100 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.316 100 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.316 100 G C 0.398 175.174 174.900 -0.206 0.000 0.294 100 G CA 0.311 45.300 45.100 -0.185 0.000 1.212 100 G HN 0.731 nan 8.290 nan 0.000 0.207 101 F N 1.225 121.170 119.950 -0.008 0.000 2.798 101 F HA 0.320 4.847 4.527 -0.000 0.000 0.328 101 F C 0.975 176.766 175.800 -0.015 0.000 1.098 101 F CA -0.487 57.506 58.000 -0.011 0.000 1.172 101 F CB 0.808 39.802 39.000 -0.009 0.000 1.072 101 F HN 0.316 nan 8.300 nan 0.000 0.555 102 L N 1.660 122.972 121.223 0.149 0.000 2.384 102 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 102 L C -1.208 175.690 176.870 0.046 0.000 1.024 102 L CA 0.308 55.196 54.840 0.080 0.000 0.899 102 L CB 0.866 42.960 42.059 0.058 0.000 1.243 102 L HN -0.041 nan 8.230 nan 0.000 0.449 103 T N 1.491 116.070 114.554 0.040 0.000 3.003 103 T HA 0.117 4.467 4.350 -0.000 0.000 0.354 103 T C 0.298 175.009 174.700 0.019 0.000 1.651 103 T CA -0.735 61.379 62.100 0.023 0.000 1.103 103 T CB 2.077 70.956 68.868 0.019 0.000 1.450 103 T HN 0.499 nan 8.240 nan 0.000 0.484 104 R N 1.021 121.527 120.500 0.010 0.000 2.339 104 R HA -0.014 4.326 4.340 -0.000 0.000 0.199 104 R C -0.399 175.906 176.300 0.008 0.000 1.018 104 R CA 0.749 56.852 56.100 0.006 0.000 1.036 104 R CB -0.197 30.105 30.300 0.003 0.000 0.899 104 R HN 0.775 nan 8.270 nan 0.000 0.473 105 D N -1.048 119.359 120.400 0.011 0.000 3.620 105 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 105 D C 0.380 176.684 176.300 0.006 0.000 1.111 105 D CA 0.714 54.720 54.000 0.010 0.000 1.070 105 D CB -0.563 40.244 40.800 0.011 0.000 0.891 105 D HN 0.369 nan 8.370 nan 0.000 0.412 106 A N 3.857 126.680 122.820 0.005 0.000 2.234 106 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 106 A C 1.398 178.984 177.584 0.003 0.000 1.167 106 A CA 0.871 52.911 52.037 0.004 0.000 0.698 106 A CB -0.100 18.902 19.000 0.003 0.000 0.779 106 A HN 0.544 nan 8.150 nan 0.000 0.475 107 R N 0.556 121.058 120.500 0.003 0.000 3.072 107 R HA 0.163 4.503 4.340 -0.000 0.000 0.220 107 R C -0.034 176.268 176.300 0.003 0.000 1.627 107 R CA 0.261 56.363 56.100 0.003 0.000 1.079 107 R CB -0.800 29.501 30.300 0.003 0.000 1.217 107 R HN 0.417 nan 8.270 nan 0.000 0.615 108 V N -1.460 118.456 119.914 0.003 0.000 2.834 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.313 108 V C 0.594 176.689 176.094 0.003 0.000 1.060 108 V CA -1.172 61.130 62.300 0.003 0.000 0.989 108 V CB 1.837 33.661 31.823 0.003 0.000 1.041 108 V HN 0.058 nan 8.190 nan 0.000 0.459 109 V N 3.766 123.682 119.914 0.003 0.000 2.529 109 V HA 0.162 4.282 4.120 -0.000 0.000 0.292 109 V C 0.762 176.858 176.094 0.004 0.000 1.028 109 V CA 0.146 62.449 62.300 0.004 0.000 1.074 109 V CB 0.083 31.909 31.823 0.004 0.000 0.958 109 V HN 1.180 nan 8.190 nan 0.000 0.481 110 E N 6.058 126.261 120.200 0.005 0.000 2.345 110 E HA 0.353 4.703 4.350 -0.000 0.000 0.259 110 E C 0.262 176.864 176.600 0.004 0.000 1.117 110 E CA -0.949 55.454 56.400 0.005 0.000 0.913 110 E CB 1.032 30.737 29.700 0.007 0.000 1.057 110 E HN 0.586 nan 8.360 nan 0.000 0.432 111 R N 1.437 121.937 120.500 -0.000 0.000 2.590 111 R HA 0.004 4.344 4.340 -0.000 0.000 0.274 111 R C -0.158 176.145 176.300 0.005 0.000 1.061 111 R CA -0.401 55.696 56.100 -0.005 0.000 1.081 111 R CB 0.707 30.995 30.300 -0.020 0.000 0.984 111 R HN 0.486 nan 8.270 nan 0.000 0.448 112 K N 4.013 124.419 120.400 0.009 0.000 2.349 112 K HA 0.064 4.384 4.320 -0.000 0.000 0.288 112 K C -1.023 175.597 176.600 0.034 0.000 1.058 112 K CA -0.157 56.148 56.287 0.029 0.000 0.953 112 K CB 0.668 33.189 32.500 0.035 0.000 0.997 112 K HN 0.362 nan 8.250 nan 0.000 0.477 113 K N 3.988 124.430 120.400 0.070 0.000 2.174 113 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 113 K C -0.507 176.256 176.600 0.271 0.000 1.015 113 K CA -0.350 56.020 56.287 0.139 0.000 0.933 113 K CB 0.314 32.917 32.500 0.171 0.000 1.025 113 K HN 0.447 nan 8.250 nan 0.000 0.463 114 Y N -0.559 119.746 120.300 0.008 0.000 2.569 114 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 114 Y C 1.098 176.998 175.900 0.000 0.000 1.120 114 Y CA -0.371 57.735 58.100 0.011 0.000 1.416 114 Y CB 0.132 38.596 38.460 0.007 0.000 1.210 114 Y HN 0.748 nan 8.280 nan 0.000 0.528 115 G N 3.143 111.987 108.800 0.074 0.000 2.130 115 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 115 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 115 G C -0.298 174.571 174.900 -0.051 0.000 0.999 115 G CA -0.461 44.607 45.100 -0.053 0.000 0.686 115 G HN 0.540 nan 8.290 nan 0.000 0.515 116 K N 0.271 120.688 120.400 0.028 0.000 3.050 116 K HA 0.276 4.596 4.320 -0.000 0.000 0.185 116 K C 0.965 177.625 176.600 0.099 0.000 1.147 116 K CA -0.774 55.521 56.287 0.014 0.000 0.916 116 K CB 0.316 32.845 32.500 0.047 0.000 1.119 116 K HN 0.192 nan 8.250 nan 0.000 0.605 117 H N 1.316 120.400 119.070 0.023 0.000 2.407 117 H HA -0.229 4.326 4.556 -0.000 0.000 0.274 117 H C 0.123 175.464 175.328 0.021 0.000 1.148 117 H CA 1.709 57.769 56.048 0.020 0.000 1.099 117 H CB 0.174 29.945 29.762 0.015 0.000 1.359 117 H HN 0.306 nan 8.280 nan 0.000 0.463 118 K N -1.740 118.750 120.400 0.149 0.000 3.320 118 K HA 0.498 4.818 4.320 -0.000 0.000 0.194 118 K C 0.483 177.119 176.600 0.061 0.000 1.085 118 K CA 0.459 56.797 56.287 0.085 0.000 0.901 118 K CB 1.288 33.831 32.500 0.072 0.000 0.765 118 K HN 0.262 nan 8.250 nan 0.000 0.480 119 A N 0.469 123.327 122.820 0.063 0.000 3.746 119 A HA -0.303 4.017 4.320 -0.000 0.000 0.242 119 A C 1.443 179.052 177.584 0.041 0.000 0.736 119 A CA 1.930 53.996 52.037 0.048 0.000 1.370 119 A CB -0.879 18.142 19.000 0.034 0.000 1.130 119 A HN 0.494 nan 8.150 nan 0.000 0.696 120 R N -2.612 117.910 120.500 0.036 0.000 2.725 120 R HA 0.153 4.493 4.340 -0.000 0.000 0.207 120 R C 0.817 177.127 176.300 0.015 0.000 0.924 120 R CA -0.041 56.073 56.100 0.024 0.000 1.098 120 R CB 0.261 30.573 30.300 0.020 0.000 1.602 120 R HN 0.307 nan 8.270 nan 0.000 0.615 121 R N 2.898 123.414 120.500 0.027 0.000 2.488 121 R HA 0.206 4.546 4.340 -0.000 0.000 0.306 121 R C -0.674 175.614 176.300 -0.020 0.000 1.271 121 R CA 0.202 56.315 56.100 0.022 0.000 1.022 121 R CB -0.183 30.150 30.300 0.055 0.000 1.054 121 R HN 0.142 nan 8.270 nan 0.000 0.500 122 A N 7.005 129.790 122.820 -0.059 0.000 2.429 122 A HA 0.332 4.652 4.320 -0.000 0.000 0.242 122 A C -1.713 175.729 177.584 -0.236 0.000 1.088 122 A CA -0.961 50.989 52.037 -0.145 0.000 0.784 122 A CB -0.154 18.783 19.000 -0.104 0.000 1.038 122 A HN 0.611 nan 8.150 nan 0.000 0.501 123 P HA 0.044 nan 4.420 nan 0.000 0.291 123 P C -0.527 176.703 177.300 -0.117 0.000 1.287 123 P CA -0.235 62.605 63.100 -0.433 0.000 0.767 123 P CB 0.293 31.740 31.700 -0.421 0.000 1.290 124 Q N -0.862 118.925 119.800 -0.021 0.000 2.259 124 Q HA 0.204 4.544 4.340 -0.000 0.000 0.249 124 Q C -0.879 175.175 176.000 0.091 0.000 0.914 124 Q CA -0.235 55.599 55.803 0.052 0.000 0.904 124 Q CB 0.583 29.363 28.738 0.070 0.000 1.213 124 Q HN 0.501 nan 8.270 nan 0.000 0.428 125 Y N 1.336 121.623 120.300 -0.022 0.000 2.328 125 Y HA 0.120 4.670 4.550 -0.000 0.000 0.337 125 Y C 0.611 176.503 175.900 -0.013 0.000 1.008 125 Y CA -0.320 57.766 58.100 -0.022 0.000 1.129 125 Y CB 1.094 39.540 38.460 -0.023 0.000 1.185 125 Y HN 0.647 nan 8.280 nan 0.000 0.476 126 S N 4.108 120.103 115.700 0.492 0.000 2.310 126 S HA 0.004 4.474 4.470 -0.000 0.000 0.205 126 S C 1.125 175.839 174.600 0.191 0.000 1.020 126 S CA 0.710 59.053 58.200 0.239 0.000 0.939 126 S CB -0.055 63.232 63.200 0.144 0.000 0.919 126 S HN 0.873 nan 8.310 nan 0.000 0.501 127 K N 0.010 120.603 120.400 0.322 0.000 4.998 127 K HA -0.234 4.086 4.320 -0.000 0.000 0.444 127 K C 0.448 177.097 176.600 0.081 0.000 0.393 127 K CA 1.412 57.820 56.287 0.202 0.000 1.908 127 K CB -1.274 31.192 32.500 -0.056 0.000 0.757 127 K HN 0.443 nan 8.250 nan 0.000 0.588 128 R N 0.000 120.525 120.500 0.041 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.114 56.100 0.024 0.000 0.921 128 R CB 0.000 30.306 30.300 0.009 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535