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 2uua_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.516 176.600 -0.140 0.000 1.382 2 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 2 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 3 Q N -0.995 118.614 119.800 -0.317 0.000 2.737 3 Q HA 0.559 4.899 4.340 -0.000 0.000 0.307 3 Q C -1.535 174.063 176.000 -0.670 0.000 0.905 3 Q CA -1.000 54.641 55.803 -0.270 0.000 0.753 3 Q CB 1.525 30.274 28.738 0.019 0.000 1.463 3 Q HN 0.051 nan 8.270 nan 0.000 0.455 4 Y N -0.922 119.583 120.300 0.342 0.000 2.571 4 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 4 Y C -1.517 174.596 175.900 0.355 0.000 1.076 4 Y CA -0.914 57.376 58.100 0.317 0.000 1.029 4 Y CB 2.020 40.661 38.460 0.302 0.000 1.308 4 Y HN 0.692 nan 8.280 nan 0.000 0.461 5 Y N 0.307 120.770 120.300 0.271 0.000 2.562 5 Y HA 0.880 5.430 4.550 -0.000 0.000 0.343 5 Y C -0.280 175.643 175.900 0.038 0.000 1.025 5 Y CA -1.148 57.018 58.100 0.110 0.000 1.082 5 Y CB 2.312 40.844 38.460 0.120 0.000 1.264 5 Y HN 0.718 nan 8.280 nan 0.000 0.478 6 G N 0.956 109.193 108.800 -0.938 0.000 2.704 6 G HA2 0.436 4.396 3.960 -0.000 0.000 0.293 6 G HA3 0.436 4.396 3.960 -0.000 0.000 0.293 6 G C -0.699 173.575 174.900 -1.044 0.000 1.421 6 G CA -0.429 44.253 45.100 -0.697 0.000 0.870 6 G HN 0.553 nan 8.290 nan 0.000 0.492 7 T N -0.216 114.008 114.554 -0.551 0.000 3.018 7 T HA 0.369 4.719 4.350 -0.000 0.000 0.246 7 T C 1.344 175.917 174.700 -0.212 0.000 1.026 7 T CA 0.969 62.842 62.100 -0.379 0.000 1.081 7 T CB -0.249 68.519 68.868 -0.167 0.000 0.970 7 T HN 1.947 nan 8.240 nan 0.000 0.475 8 G N 2.429 111.132 108.800 -0.161 0.000 2.875 8 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.304 8 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.304 8 G C -0.426 174.440 174.900 -0.057 0.000 0.161 8 G CA 0.044 45.089 45.100 -0.093 0.000 1.200 8 G HN 0.527 nan 8.290 nan 0.000 0.571 9 R N 0.932 121.413 120.500 -0.031 0.000 2.740 9 R HA 0.807 5.147 4.340 -0.000 0.000 0.273 9 R C -0.483 175.813 176.300 -0.006 0.000 0.998 9 R CA -1.218 54.873 56.100 -0.015 0.000 0.900 9 R CB 1.587 31.880 30.300 -0.012 0.000 1.223 9 R HN 0.762 nan 8.270 nan 0.000 0.466 10 R N 2.194 122.694 120.500 0.001 0.000 2.792 10 R HA 0.131 4.471 4.340 -0.000 0.000 0.285 10 R C -1.817 174.485 176.300 0.004 0.000 1.207 10 R CA -0.586 55.515 56.100 0.002 0.000 1.091 10 R CB 0.443 30.744 30.300 0.003 0.000 1.263 10 R HN 0.640 nan 8.270 nan 0.000 0.403 11 K N 3.906 124.307 120.400 0.002 0.000 3.653 11 K HA -0.264 4.056 4.320 -0.000 0.000 0.275 11 K C -0.510 176.094 176.600 0.008 0.000 0.962 11 K CA 1.510 57.799 56.287 0.003 0.000 0.773 11 K CB -0.644 31.855 32.500 -0.000 0.000 1.463 11 K HN 0.923 nan 8.250 nan 0.000 0.450 12 E N -2.880 117.325 120.200 0.009 0.000 3.628 12 E HA -0.226 4.124 4.350 -0.000 0.000 0.309 12 E C -0.951 175.660 176.600 0.019 0.000 0.839 12 E CA 1.566 57.974 56.400 0.013 0.000 1.123 12 E CB -1.117 28.591 29.700 0.014 0.000 1.568 12 E HN 0.728 nan 8.360 nan 0.000 0.440 13 A N -0.137 122.694 122.820 0.018 0.000 2.330 13 A HA 0.691 5.011 4.320 -0.000 0.000 0.313 13 A C -0.232 177.362 177.584 0.016 0.000 1.124 13 A CA -0.103 51.949 52.037 0.025 0.000 0.774 13 A CB 1.413 20.434 19.000 0.034 0.000 1.198 13 A HN 0.680 nan 8.150 nan 0.000 0.465 14 V N -0.622 119.301 119.914 0.014 0.000 2.628 14 V HA 0.966 5.086 4.120 -0.000 0.000 0.306 14 V C 0.013 176.101 176.094 -0.010 0.000 1.045 14 V CA -0.482 61.818 62.300 0.001 0.000 0.905 14 V CB 1.281 33.109 31.823 0.008 0.000 0.997 14 V HN 1.753 nan 8.190 nan 0.000 0.436 15 A N 3.905 126.702 122.820 -0.038 0.000 2.385 15 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 15 A C -0.194 177.312 177.584 -0.130 0.000 1.094 15 A CA -0.821 51.178 52.037 -0.064 0.000 0.729 15 A CB 1.182 20.156 19.000 -0.043 0.000 1.194 15 A HN 0.844 nan 8.150 nan 0.000 0.442 16 R N 1.342 121.767 120.500 -0.125 0.000 2.347 16 R HA 0.424 4.764 4.340 -0.000 0.000 0.304 16 R C -0.992 175.086 176.300 -0.370 0.000 1.072 16 R CA -0.018 55.962 56.100 -0.201 0.000 0.980 16 R CB 1.006 31.262 30.300 -0.074 0.000 0.986 16 R HN 0.425 nan 8.270 nan 0.000 0.448 17 V N 5.834 125.419 119.914 -0.548 0.000 2.407 17 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 17 V C -0.794 175.086 176.094 -0.356 0.000 1.018 17 V CA -0.635 61.434 62.300 -0.385 0.000 0.842 17 V CB 1.172 32.830 31.823 -0.275 0.000 0.996 17 V HN 0.563 nan 8.190 nan 0.000 0.426 18 F N 5.183 125.264 119.950 0.218 0.000 2.403 18 F HA 0.565 5.092 4.527 -0.000 0.000 0.355 18 F C 0.032 175.974 175.800 0.237 0.000 1.119 18 F CA -0.594 57.575 58.000 0.282 0.000 1.007 18 F CB 1.343 40.528 39.000 0.309 0.000 1.194 18 F HN 0.196 nan 8.300 nan 0.000 0.443 19 L N 5.469 126.944 121.223 0.419 0.000 2.257 19 L HA 0.562 4.902 4.340 -0.000 0.000 0.290 19 L C -0.238 176.987 176.870 0.592 0.000 1.044 19 L CA -0.510 54.600 54.840 0.450 0.000 0.810 19 L CB 0.941 43.171 42.059 0.286 0.000 1.193 19 L HN 0.604 nan 8.230 nan 0.000 0.425 20 R N 3.753 124.537 120.500 0.473 0.000 2.534 20 R HA 0.477 4.817 4.340 -0.000 0.000 0.301 20 R C -2.618 173.766 176.300 0.139 0.000 0.961 20 R CA -2.191 54.072 56.100 0.272 0.000 0.871 20 R CB 1.532 31.920 30.300 0.146 0.000 1.170 20 R HN 0.263 nan 8.270 nan 0.000 0.446 21 P HA -0.008 nan 4.420 nan 0.000 0.266 21 P C 0.217 177.442 177.300 -0.125 0.000 1.186 21 P CA 0.718 63.679 63.100 -0.233 0.000 0.767 21 P CB 0.638 32.265 31.700 -0.122 0.000 0.820 22 G N 0.875 109.578 108.800 -0.161 0.000 2.288 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.227 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.227 22 G C 0.341 175.184 174.900 -0.095 0.000 1.339 22 G CA 0.034 45.078 45.100 -0.093 0.000 1.057 22 G HN 0.558 nan 8.290 nan 0.000 0.470 23 N N -0.387 118.280 118.700 -0.054 0.000 2.057 23 N HA 0.313 5.053 4.740 -0.000 0.000 0.184 23 N C 1.544 177.039 175.510 -0.025 0.000 1.093 23 N CA 2.026 55.046 53.050 -0.051 0.000 0.902 23 N CB 0.004 38.476 38.487 -0.026 0.000 1.040 23 N HN 1.443 nan 8.380 nan 0.000 0.435 24 G N -0.357 108.446 108.800 0.005 0.000 4.446 24 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.205 24 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.205 24 G C -1.008 173.898 174.900 0.011 0.000 0.820 24 G CA -0.438 44.673 45.100 0.018 0.000 0.792 24 G HN 0.594 nan 8.290 nan 0.000 0.525 25 K N 0.819 121.233 120.400 0.023 0.000 2.412 25 K HA 0.547 4.867 4.320 -0.000 0.000 0.281 25 K C -0.664 175.963 176.600 0.045 0.000 1.027 25 K CA -0.240 56.066 56.287 0.032 0.000 0.989 25 K CB 1.887 34.411 32.500 0.039 0.000 0.935 25 K HN -0.080 nan 8.250 nan 0.000 0.475 26 V N 2.638 122.574 119.914 0.036 0.000 2.495 26 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 26 V C -0.355 175.797 176.094 0.097 0.000 1.031 26 V CA -0.779 61.548 62.300 0.045 0.000 0.871 26 V CB 1.650 33.431 31.823 -0.071 0.000 0.988 26 V HN 0.959 nan 8.190 nan 0.000 0.432 27 T N 4.419 119.040 114.554 0.112 0.000 2.809 27 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 27 T C -1.022 173.673 174.700 -0.007 0.000 0.992 27 T CA -0.305 61.852 62.100 0.095 0.000 0.957 27 T CB 1.147 70.119 68.868 0.173 0.000 0.942 27 T HN 0.384 nan 8.240 nan 0.000 0.439 28 V N 6.948 126.799 119.914 -0.104 0.000 2.357 28 V HA 0.387 4.507 4.120 -0.000 0.000 0.284 28 V C 0.238 176.121 176.094 -0.351 0.000 1.018 28 V CA -0.891 61.231 62.300 -0.297 0.000 0.841 28 V CB 1.084 32.624 31.823 -0.471 0.000 0.991 28 V HN 1.056 nan 8.190 nan 0.000 0.437 29 N N 3.444 121.945 118.700 -0.332 0.000 2.708 29 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 29 N C 0.850 176.321 175.510 -0.066 0.000 1.097 29 N CA 1.427 54.349 53.050 -0.213 0.000 0.710 29 N CB -1.117 37.207 38.487 -0.272 0.000 1.032 29 N HN 1.605 nan 8.380 nan 0.000 0.551 30 G N -0.387 108.414 108.800 0.003 0.000 2.392 30 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.290 30 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.290 30 G C 0.286 175.214 174.900 0.046 0.000 1.032 30 G CA 0.698 45.851 45.100 0.088 0.000 1.269 30 G HN 0.609 nan 8.290 nan 0.000 0.511 31 Q N -0.846 118.973 119.800 0.031 0.000 1.897 31 Q HA 0.204 4.544 4.340 -0.000 0.000 0.200 31 Q C -0.003 176.023 176.000 0.044 0.000 0.677 31 Q CA 0.268 56.094 55.803 0.037 0.000 0.808 31 Q CB 1.008 29.773 28.738 0.046 0.000 1.229 31 Q HN 0.888 nan 8.270 nan 0.000 0.421 32 D N -1.279 119.148 120.400 0.046 0.000 9.738 32 D HA -0.178 4.462 4.640 -0.000 0.000 0.279 32 D C 0.124 176.488 176.300 0.107 0.000 2.740 32 D CA 0.296 54.348 54.000 0.087 0.000 2.592 32 D CB -0.750 40.102 40.800 0.085 0.000 1.035 32 D HN 0.065 nan 8.370 nan 0.000 0.752 33 F N 4.208 124.127 119.950 -0.053 0.000 2.184 33 F HA -0.394 4.133 4.527 -0.000 0.000 0.292 33 F C 2.110 177.888 175.800 -0.037 0.000 1.154 33 F CA 3.047 61.011 58.000 -0.061 0.000 1.288 33 F CB -1.222 37.821 39.000 0.072 0.000 0.915 33 F HN 0.696 nan 8.300 nan 0.000 0.540 34 N N -0.326 118.479 118.700 0.176 0.000 2.334 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.187 34 N C 1.605 177.124 175.510 0.016 0.000 1.016 34 N CA 1.186 54.282 53.050 0.078 0.000 0.879 34 N CB -0.292 38.270 38.487 0.125 0.000 0.965 34 N HN 0.405 nan 8.380 nan 0.000 0.438 35 E N -0.317 119.890 120.200 0.012 0.000 2.107 35 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 35 E C 1.388 177.968 176.600 -0.033 0.000 0.982 35 E CA 0.933 57.335 56.400 0.004 0.000 0.809 35 E CB -0.245 29.473 29.700 0.029 0.000 0.756 35 E HN 0.517 nan 8.360 nan 0.000 0.459 36 Y N -0.987 119.151 120.300 -0.269 0.000 2.448 36 Y HA 0.176 4.726 4.550 -0.000 0.000 0.289 36 Y C 1.106 176.822 175.900 -0.307 0.000 1.114 36 Y CA 0.939 58.809 58.100 -0.383 0.000 1.235 36 Y CB 0.186 38.246 38.460 -0.666 0.000 1.045 36 Y HN 0.042 nan 8.280 nan 0.000 0.554 37 F N -1.254 118.592 119.950 -0.174 0.000 2.468 37 F HA 0.116 4.643 4.527 -0.000 0.000 0.250 37 F C 0.725 176.410 175.800 -0.192 0.000 0.990 37 F CA -0.411 57.429 58.000 -0.266 0.000 1.043 37 F CB -0.858 37.882 39.000 -0.434 0.000 1.184 37 F HN -0.359 nan 8.300 nan 0.000 0.690 38 Q N 1.425 121.269 119.800 0.073 0.000 3.244 38 Q HA -0.063 4.277 4.340 -0.000 0.000 0.287 38 Q C 0.333 176.336 176.000 0.006 0.000 1.615 38 Q CA 0.969 56.791 55.803 0.032 0.000 0.637 38 Q CB -0.338 28.420 28.738 0.034 0.000 1.140 38 Q HN 0.832 nan 8.270 nan 0.000 0.516 39 G N 2.549 111.348 108.800 -0.002 0.000 2.296 39 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.188 39 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.188 39 G C -0.304 174.580 174.900 -0.027 0.000 1.000 39 G CA -0.103 44.989 45.100 -0.014 0.000 0.672 39 G HN 0.614 nan 8.290 nan 0.000 0.483 40 L N 2.253 123.453 121.223 -0.037 0.000 2.295 40 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 40 L C 1.798 178.626 176.870 -0.069 0.000 1.018 40 L CA -1.107 53.691 54.840 -0.070 0.000 0.841 40 L CB 1.595 43.581 42.059 -0.123 0.000 1.218 40 L HN -0.087 nan 8.230 nan 0.000 0.424 41 V N 1.496 121.382 119.914 -0.047 0.000 2.794 41 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 41 V C 2.467 178.536 176.094 -0.042 0.000 1.103 41 V CA 1.400 63.682 62.300 -0.030 0.000 1.125 41 V CB -0.969 30.842 31.823 -0.021 0.000 0.702 41 V HN 0.779 nan 8.190 nan 0.000 0.494 42 R N 0.657 121.105 120.500 -0.086 0.000 2.070 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 42 R C 2.587 178.814 176.300 -0.121 0.000 1.147 42 R CA 1.634 57.669 56.100 -0.108 0.000 0.924 42 R CB -1.310 28.894 30.300 -0.161 0.000 0.827 42 R HN 0.466 nan 8.270 nan 0.000 0.431 43 A N 1.065 123.720 122.820 -0.275 0.000 1.888 43 A HA -0.320 4.000 4.320 -0.000 0.000 0.249 43 A C 2.389 180.048 177.584 0.126 0.000 2.120 43 A CA 3.269 55.093 52.037 -0.356 0.000 0.772 43 A CB -1.486 17.224 19.000 -0.483 0.000 0.844 43 A HN 0.211 nan 8.150 nan 0.000 0.525 44 V N -0.505 119.526 119.914 0.195 0.000 2.357 44 V HA -0.370 3.750 4.120 -0.000 0.000 0.257 44 V C 2.909 179.114 176.094 0.186 0.000 1.082 44 V CA 2.768 65.224 62.300 0.259 0.000 1.078 44 V CB -1.816 30.088 31.823 0.135 0.000 0.663 44 V HN 0.861 nan 8.190 nan 0.000 0.455 45 A N 0.334 123.224 122.820 0.116 0.000 1.849 45 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 45 A C 2.546 180.192 177.584 0.103 0.000 1.202 45 A CA 2.978 55.071 52.037 0.093 0.000 0.629 45 A CB -1.258 17.776 19.000 0.056 0.000 0.834 45 A HN 0.802 nan 8.150 nan 0.000 0.447 46 A N -0.407 122.504 122.820 0.152 0.000 2.001 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.224 46 A C 1.892 179.493 177.584 0.028 0.000 1.203 46 A CA 2.021 54.156 52.037 0.162 0.000 0.667 46 A CB -0.872 18.362 19.000 0.391 0.000 0.823 46 A HN 0.643 nan 8.150 nan 0.000 0.473 47 L N -1.204 120.004 121.223 -0.025 0.000 2.611 47 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 47 L C 1.904 178.652 176.870 -0.203 0.000 1.137 47 L CA 0.455 55.184 54.840 -0.186 0.000 0.901 47 L CB -0.243 41.636 42.059 -0.300 0.000 1.098 47 L HN 0.309 nan 8.230 nan 0.000 0.456 48 E N 1.916 122.004 120.200 -0.188 0.000 2.110 48 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 48 E C -0.519 175.731 176.600 -0.584 0.000 0.988 48 E CA 1.250 57.496 56.400 -0.257 0.000 0.804 48 E CB -0.801 28.859 29.700 -0.067 0.000 0.745 48 E HN 0.293 nan 8.360 nan 0.000 0.458 49 P HA -0.161 nan 4.420 nan 0.000 0.219 49 P C 1.279 178.252 177.300 -0.545 0.000 1.146 49 P CA 1.074 63.608 63.100 -0.943 0.000 0.808 49 P CB 0.021 31.280 31.700 -0.735 0.000 0.779 50 L N -0.291 120.687 121.223 -0.408 0.000 1.973 50 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 50 L C 3.050 179.765 176.870 -0.259 0.000 1.073 50 L CA 1.560 56.210 54.840 -0.316 0.000 0.746 50 L CB -0.976 40.947 42.059 -0.226 0.000 0.891 50 L HN -0.156 nan 8.230 nan 0.000 0.433 51 R N 0.299 120.677 120.500 -0.203 0.000 2.134 51 R HA -0.263 4.077 4.340 -0.000 0.000 0.248 51 R C 2.350 178.566 176.300 -0.139 0.000 1.143 51 R CA 1.628 57.648 56.100 -0.133 0.000 0.957 51 R CB -0.884 29.360 30.300 -0.093 0.000 0.867 51 R HN 0.436 nan 8.270 nan 0.000 0.441 52 A N 0.893 123.602 122.820 -0.185 0.000 1.958 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 52 A C 2.218 179.700 177.584 -0.170 0.000 1.178 52 A CA 2.129 54.086 52.037 -0.134 0.000 0.642 52 A CB -0.459 18.457 19.000 -0.139 0.000 0.816 52 A HN 0.325 nan 8.150 nan 0.000 0.453 53 V N -5.134 114.611 119.914 -0.282 0.000 3.578 53 V HA 0.233 4.353 4.120 -0.000 0.000 0.290 53 V C 0.079 176.027 176.094 -0.242 0.000 1.376 53 V CA 0.552 62.637 62.300 -0.359 0.000 1.083 53 V CB -0.267 31.061 31.823 -0.825 0.000 0.911 53 V HN 0.476 nan 8.190 nan 0.000 0.433 54 D N 0.528 120.829 120.400 -0.165 0.000 3.068 54 D HA -0.184 4.456 4.640 -0.000 0.000 0.218 54 D C 0.921 177.152 176.300 -0.114 0.000 1.145 54 D CA 1.108 55.052 54.000 -0.094 0.000 0.896 54 D CB -1.313 39.450 40.800 -0.063 0.000 1.105 54 D HN 0.818 nan 8.370 nan 0.000 0.423 55 A N -0.042 122.701 122.820 -0.128 0.000 2.500 55 A HA 0.342 4.662 4.320 -0.000 0.000 0.267 55 A C 1.924 179.631 177.584 0.206 0.000 1.290 55 A CA -0.159 51.868 52.037 -0.018 0.000 0.928 55 A CB 0.071 19.049 19.000 -0.036 0.000 1.066 55 A HN 0.304 nan 8.150 nan 0.000 0.516 56 L N -0.421 120.865 121.223 0.105 0.000 2.079 56 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 56 L C 1.780 178.730 176.870 0.134 0.000 1.081 56 L CA 1.592 56.471 54.840 0.066 0.000 0.752 56 L CB -0.008 42.052 42.059 0.002 0.000 0.896 56 L HN 0.444 nan 8.230 nan 0.000 0.433 57 G N -2.659 106.261 108.800 0.199 0.000 4.178 57 G HA2 0.200 4.160 3.960 -0.000 0.000 0.287 57 G HA3 0.200 4.160 3.960 -0.000 0.000 0.287 57 G C -0.311 174.420 174.900 -0.281 0.000 1.293 57 G CA -0.226 44.872 45.100 -0.004 0.000 1.393 57 G HN 0.543 nan 8.290 nan 0.000 0.623 58 H N -1.260 117.833 119.070 0.038 0.000 3.935 58 H HA 0.294 4.850 4.556 -0.000 0.000 0.264 58 H C -0.591 174.537 175.328 -0.333 0.000 1.148 58 H CA -0.439 55.530 56.048 -0.131 0.000 1.177 58 H CB 0.561 30.216 29.762 -0.179 0.000 1.511 58 H HN 0.297 nan 8.280 nan 0.000 0.745 59 F N 0.807 120.783 119.950 0.044 0.000 2.588 59 F HA 0.472 4.999 4.527 -0.000 0.000 0.314 59 F C -0.485 175.328 175.800 0.023 0.000 1.069 59 F CA -1.142 56.880 58.000 0.037 0.000 0.931 59 F CB 1.841 40.859 39.000 0.032 0.000 1.260 59 F HN -0.155 nan 8.300 nan 0.000 0.465 60 D N 1.013 121.555 120.400 0.237 0.000 2.342 60 D HA 0.666 5.306 4.640 -0.000 0.000 0.243 60 D C -1.092 175.332 176.300 0.208 0.000 1.019 60 D CA -0.375 53.717 54.000 0.154 0.000 0.864 60 D CB 2.406 43.267 40.800 0.102 0.000 1.315 60 D HN 0.620 nan 8.370 nan 0.000 0.468 61 A N 1.825 124.747 122.820 0.170 0.000 2.343 61 A HA 0.421 4.741 4.320 -0.000 0.000 0.308 61 A C -1.561 176.177 177.584 0.256 0.000 1.092 61 A CA -0.693 51.468 52.037 0.206 0.000 0.751 61 A CB 1.124 20.190 19.000 0.110 0.000 1.203 61 A HN 0.486 nan 8.150 nan 0.000 0.452 62 Y N 2.743 123.170 120.300 0.211 0.000 2.320 62 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 62 Y C -0.680 175.393 175.900 0.289 0.000 1.055 62 Y CA -1.074 57.160 58.100 0.222 0.000 1.143 62 Y CB 0.797 39.391 38.460 0.224 0.000 1.193 62 Y HN 0.554 nan 8.280 nan 0.000 0.477 63 I N 4.915 125.286 120.570 -0.332 0.000 2.656 63 I HA 0.339 4.510 4.170 -0.000 0.000 0.292 63 I C -0.957 174.901 176.117 -0.432 0.000 1.144 63 I CA -0.744 60.383 61.300 -0.289 0.000 1.038 63 I CB 2.660 40.581 38.000 -0.132 0.000 1.244 63 I HN 0.501 nan 8.210 nan 0.000 0.420 64 T N 4.777 119.163 114.554 -0.279 0.000 2.812 64 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 64 T C -0.487 174.127 174.700 -0.144 0.000 0.990 64 T CA -0.565 61.409 62.100 -0.211 0.000 0.960 64 T CB 1.885 70.704 68.868 -0.081 0.000 0.948 64 T HN 0.210 nan 8.240 nan 0.000 0.438 65 V N 4.337 124.153 119.914 -0.164 0.000 2.735 65 V HA 0.815 4.935 4.120 -0.000 0.000 0.310 65 V C -0.490 175.577 176.094 -0.044 0.000 1.061 65 V CA -1.161 61.081 62.300 -0.098 0.000 0.913 65 V CB 1.974 33.728 31.823 -0.115 0.000 1.005 65 V HN 0.968 nan 8.190 nan 0.000 0.428 66 R N 2.169 122.672 120.500 0.005 0.000 2.633 66 R HA 0.672 5.012 4.340 -0.000 0.000 0.256 66 R C -0.416 175.907 176.300 0.038 0.000 1.131 66 R CA -0.437 55.681 56.100 0.030 0.000 0.994 66 R CB 1.598 31.911 30.300 0.022 0.000 1.261 66 R HN 1.698 nan 8.270 nan 0.000 0.446 67 G N 0.833 109.662 108.800 0.048 0.000 3.367 67 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 67 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 67 G C 0.329 175.257 174.900 0.047 0.000 1.146 67 G CA -0.106 45.019 45.100 0.041 0.000 0.913 67 G HN 1.686 nan 8.290 nan 0.000 0.554 68 G N 0.623 109.448 108.800 0.041 0.000 2.496 68 G HA2 0.522 4.482 3.960 -0.000 0.000 0.243 68 G HA3 0.522 4.482 3.960 -0.000 0.000 0.243 68 G C 1.034 175.961 174.900 0.045 0.000 1.176 68 G CA 1.081 46.203 45.100 0.037 0.000 0.940 68 G HN 2.727 nan 8.290 nan 0.000 0.573 69 G N -1.343 107.483 108.800 0.043 0.000 2.605 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 69 G C 0.556 175.491 174.900 0.059 0.000 1.304 69 G CA 0.526 45.650 45.100 0.041 0.000 0.941 69 G HN 0.705 nan 8.290 nan 0.000 0.475 70 K N -0.013 120.420 120.400 0.056 0.000 2.113 70 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 70 K C 2.443 179.012 176.600 -0.051 0.000 1.047 70 K CA 1.684 58.019 56.287 0.080 0.000 0.928 70 K CB -0.070 32.446 32.500 0.026 0.000 0.716 70 K HN 0.337 nan 8.250 nan 0.000 0.446 71 S N -0.186 115.468 115.700 -0.078 0.000 2.522 71 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 71 S C 1.719 176.279 174.600 -0.066 0.000 0.986 71 S CA 0.830 58.962 58.200 -0.113 0.000 0.929 71 S CB -0.035 63.112 63.200 -0.089 0.000 0.769 71 S HN 0.491 nan 8.310 nan 0.000 0.529 72 G N 0.582 109.369 108.800 -0.022 0.000 2.447 72 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.211 72 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.211 72 G C 1.299 176.209 174.900 0.016 0.000 1.184 72 G CA 0.252 45.351 45.100 -0.002 0.000 0.813 72 G HN 0.538 nan 8.290 nan 0.000 0.540 73 Q N 0.148 119.982 119.800 0.056 0.000 2.077 73 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 73 Q C 2.555 178.612 176.000 0.096 0.000 0.989 73 Q CA 1.397 57.266 55.803 0.111 0.000 0.853 73 Q CB -0.383 28.495 28.738 0.234 0.000 0.907 73 Q HN 0.494 nan 8.270 nan 0.000 0.418 74 I N 1.312 121.875 120.570 -0.012 0.000 2.113 74 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 74 I C 1.887 178.004 176.117 0.000 0.000 1.064 74 I CA 1.415 62.645 61.300 -0.116 0.000 1.320 74 I CB -0.457 37.333 38.000 -0.350 0.000 1.028 74 I HN 0.247 nan 8.210 nan 0.000 0.406 75 D N 0.816 121.211 120.400 -0.008 0.000 2.097 75 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 75 D C 2.258 178.575 176.300 0.029 0.000 0.984 75 D CA 1.539 55.550 54.000 0.019 0.000 0.826 75 D CB -0.187 40.617 40.800 0.006 0.000 0.973 75 D HN 0.363 nan 8.370 nan 0.000 0.460 76 A N 1.636 124.470 122.820 0.023 0.000 1.869 76 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 76 A C 2.412 179.999 177.584 0.005 0.000 1.203 76 A CA 1.459 53.503 52.037 0.011 0.000 0.638 76 A CB -1.073 17.936 19.000 0.014 0.000 0.831 76 A HN 0.215 nan 8.150 nan 0.000 0.450 77 I N -0.456 120.137 120.570 0.038 0.000 2.185 77 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 77 I C 2.595 178.719 176.117 0.011 0.000 1.088 77 I CA 2.076 63.401 61.300 0.042 0.000 1.347 77 I CB -0.346 37.753 38.000 0.165 0.000 1.041 77 I HN 0.415 nan 8.210 nan 0.000 0.415 78 K N 0.964 121.385 120.400 0.034 0.000 2.160 78 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 78 K C 2.157 178.752 176.600 -0.008 0.000 1.047 78 K CA 1.389 57.685 56.287 0.015 0.000 0.930 78 K CB -0.028 32.521 32.500 0.082 0.000 0.720 78 K HN 0.361 nan 8.250 nan 0.000 0.450 79 L N -0.305 120.916 121.223 -0.003 0.000 2.049 79 L HA -0.060 4.280 4.340 -0.000 0.000 0.203 79 L C 2.380 179.202 176.870 -0.079 0.000 1.074 79 L CA 1.415 56.245 54.840 -0.017 0.000 0.749 79 L CB -0.862 41.186 42.059 -0.018 0.000 0.907 79 L HN 0.355 nan 8.230 nan 0.000 0.439 80 G N 0.687 109.416 108.800 -0.117 0.000 2.553 80 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 80 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 80 G C 1.473 176.266 174.900 -0.179 0.000 1.195 80 G CA 1.316 46.298 45.100 -0.197 0.000 0.779 80 G HN 0.409 nan 8.290 nan 0.000 0.577 81 I N 1.416 121.894 120.570 -0.154 0.000 2.399 81 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 81 I C 3.118 179.111 176.117 -0.206 0.000 1.146 81 I CA 1.007 62.197 61.300 -0.183 0.000 1.412 81 I CB -0.149 37.737 38.000 -0.189 0.000 1.076 81 I HN 0.294 nan 8.210 nan 0.000 0.432 82 A N 0.511 123.234 122.820 -0.162 0.000 1.943 82 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 82 A C 2.396 179.932 177.584 -0.080 0.000 1.181 82 A CA 0.612 52.569 52.037 -0.134 0.000 0.653 82 A CB -0.244 18.724 19.000 -0.054 0.000 0.833 82 A HN 0.238 nan 8.150 nan 0.000 0.451 83 R N -0.330 120.121 120.500 -0.082 0.000 2.055 83 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 83 R C 2.501 178.769 176.300 -0.054 0.000 1.143 83 R CA 1.196 57.256 56.100 -0.066 0.000 0.945 83 R CB -0.493 29.744 30.300 -0.105 0.000 0.841 83 R HN 0.449 nan 8.270 nan 0.000 0.429 84 A N 1.280 124.045 122.820 -0.092 0.000 1.978 84 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 84 A C 2.047 179.638 177.584 0.012 0.000 1.170 84 A CA 1.178 53.211 52.037 -0.008 0.000 0.636 84 A CB -0.436 18.546 19.000 -0.031 0.000 0.810 84 A HN 0.232 nan 8.150 nan 0.000 0.448 85 L N -0.394 120.779 121.223 -0.083 0.000 2.141 85 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 85 L C 2.176 179.099 176.870 0.088 0.000 1.094 85 L CA 1.539 56.326 54.840 -0.089 0.000 0.763 85 L CB -0.350 41.598 42.059 -0.186 0.000 0.908 85 L HN 0.134 nan 8.230 nan 0.000 0.437 86 V N -0.388 119.563 119.914 0.063 0.000 3.141 86 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 86 V C 2.440 178.551 176.094 0.029 0.000 1.126 86 V CA 0.818 63.163 62.300 0.076 0.000 1.141 86 V CB -0.451 31.405 31.823 0.056 0.000 0.743 86 V HN 0.491 nan 8.190 nan 0.000 0.492 87 Q N -0.450 119.377 119.800 0.045 0.000 1.941 87 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 87 Q C 2.186 178.135 176.000 -0.086 0.000 0.982 87 Q CA 2.058 57.918 55.803 0.095 0.000 0.839 87 Q CB -0.698 28.227 28.738 0.312 0.000 0.904 87 Q HN 0.710 nan 8.270 nan 0.000 0.427 88 Y N 1.412 121.345 120.300 -0.612 0.000 2.219 88 Y HA -0.262 4.288 4.550 -0.000 0.000 0.283 88 Y C 0.221 175.864 175.900 -0.429 0.000 1.191 88 Y CA 1.754 59.238 58.100 -1.027 0.000 1.199 88 Y CB 0.143 38.040 38.460 -0.938 0.000 0.972 88 Y HN 0.188 nan 8.280 nan 0.000 0.527 89 N N -1.398 117.106 118.700 -0.327 0.000 2.777 89 N HA 0.151 4.891 4.740 -0.000 0.000 0.260 89 N C -2.600 172.776 175.510 -0.223 0.000 1.113 89 N CA -1.492 51.285 53.050 -0.454 0.000 0.996 89 N CB 1.417 39.365 38.487 -0.897 0.000 1.584 89 N HN -0.176 nan 8.380 nan 0.000 0.573 90 P HA 0.052 nan 4.420 nan 0.000 0.233 90 P C -0.195 177.090 177.300 -0.024 0.000 1.167 90 P CA 0.804 63.875 63.100 -0.049 0.000 0.770 90 P CB 0.496 32.169 31.700 -0.046 0.000 0.837 91 D N -1.371 118.979 120.400 -0.083 0.000 2.363 91 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 91 D C 1.602 177.976 176.300 0.123 0.000 0.994 91 D CA 0.620 54.608 54.000 -0.020 0.000 0.890 91 D CB -0.704 40.050 40.800 -0.075 0.000 0.906 91 D HN 0.352 nan 8.370 nan 0.000 0.530 92 Y N 0.238 120.537 120.300 -0.001 0.000 2.561 92 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 92 Y C 2.087 177.989 175.900 0.003 0.000 1.141 92 Y CA -0.070 58.030 58.100 0.001 0.000 1.303 92 Y CB 0.295 38.753 38.460 -0.003 0.000 1.015 92 Y HN -0.062 nan 8.280 nan 0.000 0.547 93 R N 0.263 120.856 120.500 0.155 0.000 2.066 93 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 93 R C 2.582 178.929 176.300 0.079 0.000 1.131 93 R CA 1.020 57.175 56.100 0.092 0.000 0.955 93 R CB -0.574 29.762 30.300 0.060 0.000 0.851 93 R HN 0.195 nan 8.270 nan 0.000 0.432 94 A N 1.449 124.315 122.820 0.076 0.000 2.054 94 A HA -0.227 4.093 4.320 -0.000 0.000 0.223 94 A C 1.782 179.402 177.584 0.061 0.000 1.169 94 A CA 1.649 53.722 52.037 0.059 0.000 0.655 94 A CB -0.183 18.851 19.000 0.056 0.000 0.812 94 A HN 0.096 nan 8.150 nan 0.000 0.462 95 K N -1.721 118.726 120.400 0.078 0.000 2.262 95 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 95 K C 1.535 178.174 176.600 0.065 0.000 1.058 95 K CA 0.360 56.681 56.287 0.057 0.000 0.974 95 K CB -0.517 32.007 32.500 0.039 0.000 0.910 95 K HN 0.379 nan 8.250 nan 0.000 0.484 96 L N 1.911 123.180 121.223 0.076 0.000 2.376 96 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 96 L C 2.178 179.130 176.870 0.137 0.000 1.133 96 L CA 1.290 56.217 54.840 0.144 0.000 0.816 96 L CB -0.303 41.815 42.059 0.098 0.000 0.933 96 L HN 0.027 nan 8.230 nan 0.000 0.449 97 K N 0.390 120.834 120.400 0.072 0.000 1.984 97 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 97 K C -0.301 176.298 176.600 -0.001 0.000 1.046 97 K CA 1.426 57.734 56.287 0.034 0.000 0.934 97 K CB -1.280 31.236 32.500 0.027 0.000 0.717 97 K HN 0.160 nan 8.250 nan 0.000 0.438 98 P HA -0.144 nan 4.420 nan 0.000 0.218 98 P C 0.967 178.222 177.300 -0.075 0.000 1.146 98 P CA 0.943 64.027 63.100 -0.026 0.000 0.820 98 P CB 0.135 31.830 31.700 -0.008 0.000 0.778 99 L N -2.829 118.337 121.223 -0.094 0.000 2.567 99 L HA 0.249 4.589 4.340 -0.000 0.000 0.225 99 L C 1.631 178.202 176.870 -0.499 0.000 1.119 99 L CA 1.246 55.903 54.840 -0.304 0.000 0.871 99 L CB -1.778 40.136 42.059 -0.243 0.000 1.036 99 L HN 0.146 nan 8.230 nan 0.000 0.459 100 G N 0.385 109.048 108.800 -0.228 0.000 2.269 100 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.277 100 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.277 100 G C 0.830 175.638 174.900 -0.152 0.000 1.008 100 G CA 0.627 45.626 45.100 -0.168 0.000 0.774 100 G HN 0.386 nan 8.290 nan 0.000 0.511 101 F N -0.326 119.602 119.950 -0.037 0.000 2.494 101 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 101 F C 2.334 178.109 175.800 -0.042 0.000 1.106 101 F CA 1.159 59.134 58.000 -0.043 0.000 1.452 101 F CB -0.092 38.875 39.000 -0.055 0.000 1.085 101 F HN 0.352 nan 8.300 nan 0.000 0.569 102 L N -2.680 118.615 121.223 0.120 0.000 2.591 102 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 102 L C 0.368 177.252 176.870 0.022 0.000 1.133 102 L CA 0.141 55.017 54.840 0.060 0.000 0.880 102 L CB -1.730 40.359 42.059 0.051 0.000 1.033 102 L HN -0.262 nan 8.230 nan 0.000 0.450 103 T N 1.036 115.595 114.554 0.007 0.000 2.907 103 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 103 T C -0.047 174.649 174.700 -0.006 0.000 1.004 103 T CA -0.494 61.600 62.100 -0.010 0.000 1.063 103 T CB 1.808 70.658 68.868 -0.030 0.000 0.992 103 T HN 0.057 nan 8.240 nan 0.000 0.483 104 R N 2.487 122.982 120.500 -0.008 0.000 2.198 104 R HA 0.167 4.507 4.340 -0.000 0.000 0.339 104 R C -0.797 175.497 176.300 -0.011 0.000 1.020 104 R CA -0.736 55.359 56.100 -0.007 0.000 0.864 104 R CB 0.390 30.685 30.300 -0.008 0.000 1.105 104 R HN 0.664 nan 8.270 nan 0.000 0.463 105 D N 3.259 123.653 120.400 -0.011 0.000 2.359 105 D HA 0.011 4.651 4.640 -0.000 0.000 0.273 105 D C 0.972 177.265 176.300 -0.011 0.000 1.362 105 D CA 0.345 54.336 54.000 -0.014 0.000 1.010 105 D CB 0.748 41.539 40.800 -0.014 0.000 1.090 105 D HN 0.564 nan 8.370 nan 0.000 0.521 106 A N 5.056 127.868 122.820 -0.012 0.000 2.121 106 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 106 A C 1.117 178.695 177.584 -0.010 0.000 1.154 106 A CA 0.409 52.441 52.037 -0.010 0.000 0.679 106 A CB -0.169 18.825 19.000 -0.010 0.000 0.795 106 A HN 0.587 nan 8.150 nan 0.000 0.458 107 R N 0.069 120.562 120.500 -0.012 0.000 2.480 107 R HA 0.294 4.634 4.340 -0.000 0.000 0.303 107 R C -1.027 175.268 176.300 -0.009 0.000 0.985 107 R CA 0.187 56.280 56.100 -0.012 0.000 1.051 107 R CB 0.135 30.427 30.300 -0.014 0.000 0.935 107 R HN 0.161 nan 8.270 nan 0.000 0.410 108 V N 2.267 122.176 119.914 -0.008 0.000 3.049 108 V HA 0.132 4.252 4.120 -0.000 0.000 0.309 108 V C 0.124 176.215 176.094 -0.005 0.000 1.148 108 V CA -1.252 61.044 62.300 -0.005 0.000 0.990 108 V CB 2.095 33.916 31.823 -0.003 0.000 1.039 108 V HN 0.439 nan 8.190 nan 0.000 0.430 109 V N 2.269 122.181 119.914 -0.004 0.000 2.644 109 V HA -0.064 4.056 4.120 -0.000 0.000 0.303 109 V C 0.753 176.844 176.094 -0.005 0.000 1.058 109 V CA 0.728 63.026 62.300 -0.003 0.000 1.228 109 V CB 0.049 31.872 31.823 -0.000 0.000 0.861 109 V HN 0.983 nan 8.190 nan 0.000 0.484 110 E N 5.980 126.176 120.200 -0.007 0.000 2.354 110 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 110 E C 0.630 177.224 176.600 -0.011 0.000 1.036 110 E CA -0.893 55.500 56.400 -0.011 0.000 0.876 110 E CB 0.546 30.238 29.700 -0.014 0.000 1.009 110 E HN 0.576 nan 8.360 nan 0.000 0.416 111 R N 3.548 124.040 120.500 -0.014 0.000 2.697 111 R HA -0.062 4.278 4.340 -0.000 0.000 0.265 111 R C -0.460 175.828 176.300 -0.020 0.000 1.009 111 R CA 0.367 56.459 56.100 -0.015 0.000 1.099 111 R CB 0.506 30.794 30.300 -0.020 0.000 0.965 111 R HN 0.432 nan 8.270 nan 0.000 0.428 112 K N 4.230 124.624 120.400 -0.010 0.000 2.284 112 K HA 0.101 4.421 4.320 -0.000 0.000 0.287 112 K C -0.737 175.847 176.600 -0.026 0.000 1.081 112 K CA -0.341 55.942 56.287 -0.007 0.000 0.910 112 K CB 0.459 32.968 32.500 0.015 0.000 1.088 112 K HN 0.341 nan 8.250 nan 0.000 0.478 113 K N 2.764 123.121 120.400 -0.071 0.000 2.138 113 K HA 0.136 4.456 4.320 -0.000 0.000 0.251 113 K C -0.249 176.282 176.600 -0.115 0.000 1.015 113 K CA -0.257 55.928 56.287 -0.170 0.000 0.917 113 K CB 0.164 32.512 32.500 -0.253 0.000 1.021 113 K HN 0.373 nan 8.250 nan 0.000 0.485 114 Y N -1.394 118.895 120.300 -0.019 0.000 2.307 114 Y HA 0.473 5.023 4.550 -0.000 0.000 0.324 114 Y C 1.294 177.166 175.900 -0.046 0.000 1.238 114 Y CA -1.046 57.038 58.100 -0.027 0.000 1.280 114 Y CB 0.433 38.881 38.460 -0.021 0.000 1.248 114 Y HN 0.701 nan 8.280 nan 0.000 0.508 115 G N 0.641 109.549 108.800 0.180 0.000 2.179 115 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 115 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 115 G C 0.160 175.018 174.900 -0.070 0.000 0.977 115 G CA 0.407 45.547 45.100 0.066 0.000 0.641 115 G HN 0.571 nan 8.290 nan 0.000 0.533 116 K N -1.466 118.883 120.400 -0.086 0.000 2.246 116 K HA 0.723 5.043 4.320 -0.000 0.000 0.239 116 K C 0.746 177.255 176.600 -0.152 0.000 1.089 116 K CA -0.841 55.363 56.287 -0.139 0.000 0.892 116 K CB 0.466 32.922 32.500 -0.074 0.000 1.334 116 K HN 0.075 nan 8.250 nan 0.000 0.507 117 H N 0.407 119.485 119.070 0.013 0.000 2.426 117 H HA 0.270 4.826 4.556 -0.000 0.000 0.286 117 H C -0.103 175.230 175.328 0.009 0.000 0.990 117 H CA 0.671 56.728 56.048 0.016 0.000 1.237 117 H CB 0.882 30.654 29.762 0.017 0.000 1.466 117 H HN 0.254 nan 8.280 nan 0.000 0.525 118 K N 0.440 120.923 120.400 0.140 0.000 3.239 118 K HA 0.492 4.812 4.320 -0.000 0.000 0.204 118 K C 0.260 176.878 176.600 0.030 0.000 1.126 118 K CA 0.396 56.725 56.287 0.070 0.000 0.948 118 K CB 1.896 34.431 32.500 0.059 0.000 0.818 118 K HN 0.232 nan 8.250 nan 0.000 0.480 119 A N 0.667 123.492 122.820 0.009 0.000 1.347 119 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 119 A C 1.567 179.133 177.584 -0.030 0.000 0.455 119 A CA 1.673 53.696 52.037 -0.023 0.000 1.100 119 A CB -0.995 17.995 19.000 -0.017 0.000 1.467 119 A HN 0.459 nan 8.150 nan 0.000 0.721 120 R N -1.765 118.731 120.500 -0.008 0.000 2.140 120 R HA 0.179 4.519 4.340 -0.000 0.000 0.200 120 R C 0.893 177.201 176.300 0.014 0.000 1.069 120 R CA -0.049 56.047 56.100 -0.007 0.000 1.088 120 R CB 0.003 30.300 30.300 -0.005 0.000 1.012 120 R HN 0.386 nan 8.270 nan 0.000 0.500 121 R N 2.848 123.373 120.500 0.042 0.000 2.770 121 R HA 0.014 4.354 4.340 -0.000 0.000 0.361 121 R C -1.005 175.354 176.300 0.099 0.000 0.860 121 R CA 0.119 56.268 56.100 0.083 0.000 1.071 121 R CB -0.621 29.745 30.300 0.110 0.000 0.907 121 R HN 0.202 nan 8.270 nan 0.000 0.403 122 A N 7.896 130.756 122.820 0.067 0.000 2.327 122 A HA 0.472 4.792 4.320 -0.000 0.000 0.283 122 A C -1.892 175.735 177.584 0.071 0.000 1.127 122 A CA -1.353 50.693 52.037 0.016 0.000 0.810 122 A CB 0.240 19.247 19.000 0.011 0.000 1.066 122 A HN 0.562 nan 8.150 nan 0.000 0.492 123 P HA 0.087 nan 4.420 nan 0.000 0.269 123 P C -0.701 176.708 177.300 0.182 0.000 1.215 123 P CA 0.019 63.144 63.100 0.042 0.000 0.780 123 P CB 0.501 32.092 31.700 -0.181 0.000 0.898 124 Q N 2.038 121.978 119.800 0.233 0.000 2.205 124 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 124 Q C -0.993 175.190 176.000 0.306 0.000 0.948 124 Q CA -0.745 55.211 55.803 0.254 0.000 0.895 124 Q CB 1.038 29.839 28.738 0.105 0.000 1.249 124 Q HN 0.594 nan 8.270 nan 0.000 0.458 125 Y N -1.946 118.368 120.300 0.024 0.000 2.634 125 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 125 Y C 0.205 176.114 175.900 0.014 0.000 1.058 125 Y CA -0.710 57.400 58.100 0.017 0.000 1.081 125 Y CB 1.689 40.155 38.460 0.011 0.000 1.295 125 Y HN 0.718 nan 8.280 nan 0.000 0.487 126 S N -0.444 115.262 115.700 0.009 0.000 2.539 126 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 126 S C 0.923 175.507 174.600 -0.026 0.000 0.987 126 S CA 0.230 58.387 58.200 -0.071 0.000 0.929 126 S CB 0.003 63.195 63.200 -0.013 0.000 0.832 126 S HN 0.929 nan 8.310 nan 0.000 0.492 127 K N 1.256 121.723 120.400 0.112 0.000 8.640 127 K HA -0.367 3.953 4.320 -0.000 0.000 0.409 127 K C 0.650 177.297 176.600 0.077 0.000 0.538 127 K CA 1.766 58.145 56.287 0.153 0.000 1.437 127 K CB -1.405 31.150 32.500 0.092 0.000 0.799 127 K HN 0.532 nan 8.250 nan 0.000 1.060 128 R N 0.000 120.522 120.500 0.036 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.115 56.100 0.025 0.000 0.921 128 R CB 0.000 30.307 30.300 0.012 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535