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 3oi0_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 0.000 176.570 176.600 -0.051 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.733 29.700 0.055 0.000 0.812 3 Q N 1.330 121.180 119.800 0.084 0.000 2.348 3 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 3 Q C -1.469 174.754 176.000 0.371 0.000 0.998 3 Q CA -0.781 55.095 55.803 0.123 0.000 0.831 3 Q CB 1.266 30.031 28.738 0.045 0.000 1.251 3 Q HN 0.153 nan 8.270 nan 0.000 0.456 4 Y N 2.401 122.667 120.300 -0.056 0.000 2.454 4 Y HA 0.225 4.775 4.550 0.000 0.000 0.345 4 Y C -0.693 175.361 175.900 0.257 0.000 0.970 4 Y CA -1.781 56.243 58.100 -0.126 0.000 1.204 4 Y CB -0.063 38.136 38.460 -0.436 0.000 1.122 4 Y HN 0.631 nan 8.280 nan 0.000 0.514 5 Y N 1.886 122.451 120.300 0.442 0.000 2.323 5 Y HA 0.732 5.282 4.550 0.000 0.000 0.331 5 Y C 0.199 176.179 175.900 0.132 0.000 1.092 5 Y CA -0.564 57.693 58.100 0.262 0.000 1.150 5 Y CB 1.444 40.100 38.460 0.328 0.000 1.200 5 Y HN 0.676 nan 8.280 nan 0.000 0.472 6 G N 2.717 110.995 108.800 -0.870 0.000 2.662 6 G HA2 0.377 4.337 3.960 0.000 0.000 0.302 6 G HA3 0.377 4.337 3.960 0.000 0.000 0.302 6 G C -1.480 172.855 174.900 -0.942 0.000 1.389 6 G CA -0.877 43.824 45.100 -0.665 0.000 0.998 6 G HN 0.542 nan 8.290 nan 0.000 0.502 7 T N 1.651 115.897 114.554 -0.513 0.000 2.782 7 T HA 0.514 4.864 4.350 0.000 0.000 0.298 7 T C 0.860 175.449 174.700 -0.184 0.000 0.944 7 T CA 0.055 61.982 62.100 -0.287 0.000 1.001 7 T CB 0.959 69.801 68.868 -0.044 0.000 0.932 7 T HN 0.720 nan 8.240 nan 0.000 0.524 8 G N 2.489 111.180 108.800 -0.181 0.000 2.448 8 G HA2 0.654 4.614 3.960 0.000 0.000 0.285 8 G HA3 0.654 4.614 3.960 0.000 0.000 0.285 8 G C -0.486 174.381 174.900 -0.055 0.000 1.176 8 G CA -0.670 44.362 45.100 -0.113 0.000 0.852 8 G HN 0.676 nan 8.290 nan 0.000 0.530 9 R N 0.775 121.252 120.500 -0.037 0.000 3.070 9 R HA 0.347 4.687 4.340 0.000 0.000 0.249 9 R C -1.651 174.642 176.300 -0.011 0.000 1.124 9 R CA -0.726 55.365 56.100 -0.015 0.000 1.111 9 R CB 1.114 31.410 30.300 -0.007 0.000 1.268 9 R HN 0.611 nan 8.270 nan 0.000 0.466 10 R N 3.763 124.260 120.500 -0.005 0.000 2.792 10 R HA 0.085 4.425 4.340 0.000 0.000 0.285 10 R C -1.263 175.036 176.300 -0.000 0.000 1.207 10 R CA -0.460 55.638 56.100 -0.004 0.000 1.091 10 R CB 1.304 31.599 30.300 -0.009 0.000 1.263 10 R HN 0.840 nan 8.270 nan 0.000 0.403 11 K N 2.886 123.287 120.400 0.002 0.000 3.162 11 K HA -0.182 4.138 4.320 0.000 0.000 0.268 11 K C -0.788 175.816 176.600 0.006 0.000 1.062 11 K CA 1.476 57.765 56.287 0.003 0.000 0.769 11 K CB -0.500 32.000 32.500 -0.000 0.000 1.274 11 K HN 0.799 nan 8.250 nan 0.000 0.478 12 E N -3.085 117.120 120.200 0.008 0.000 2.264 12 E HA -0.204 4.146 4.350 0.000 0.000 0.223 12 E C -0.944 175.666 176.600 0.017 0.000 1.220 12 E CA 1.314 57.721 56.400 0.012 0.000 0.692 12 E CB -1.645 28.063 29.700 0.012 0.000 1.203 12 E HN 0.730 nan 8.360 nan 0.000 0.384 13 A N -0.027 122.803 122.820 0.016 0.000 2.541 13 A HA 0.537 4.857 4.320 0.000 0.000 0.285 13 A C -0.507 177.088 177.584 0.018 0.000 1.058 13 A CA -0.455 51.596 52.037 0.023 0.000 0.886 13 A CB 1.265 20.277 19.000 0.021 0.000 1.411 13 A HN 0.045 nan 8.150 nan 0.000 0.403 14 V N 1.267 121.195 119.914 0.023 0.000 2.459 14 V HA 0.844 4.964 4.120 0.000 0.000 0.295 14 V C 0.451 176.554 176.094 0.015 0.000 1.029 14 V CA -0.092 62.218 62.300 0.017 0.000 0.874 14 V CB 1.579 33.418 31.823 0.026 0.000 0.985 14 V HN 1.449 nan 8.190 nan 0.000 0.438 15 A N 5.023 127.837 122.820 -0.010 0.000 2.335 15 A HA 0.743 5.063 4.320 0.000 0.000 0.304 15 A C -0.291 177.243 177.584 -0.083 0.000 1.118 15 A CA -0.817 51.200 52.037 -0.034 0.000 0.757 15 A CB 1.002 19.980 19.000 -0.037 0.000 1.188 15 A HN 0.828 nan 8.150 nan 0.000 0.460 16 R N 1.731 122.185 120.500 -0.077 0.000 2.202 16 R HA 0.484 4.824 4.340 0.000 0.000 0.334 16 R C -0.978 175.090 176.300 -0.387 0.000 1.036 16 R CA -0.372 55.673 56.100 -0.092 0.000 0.878 16 R CB 1.380 31.651 30.300 -0.048 0.000 1.067 16 R HN 0.416 nan 8.270 nan 0.000 0.457 17 V N 5.111 124.708 119.914 -0.528 0.000 2.435 17 V HA 0.429 4.548 4.120 0.000 0.000 0.290 17 V C -0.454 175.418 176.094 -0.370 0.000 1.030 17 V CA -0.479 61.566 62.300 -0.425 0.000 0.881 17 V CB 1.098 32.729 31.823 -0.320 0.000 0.983 17 V HN 0.592 nan 8.190 nan 0.000 0.445 18 F N 4.938 124.967 119.950 0.132 0.000 2.507 18 F HA 0.598 5.125 4.527 0.000 0.000 0.328 18 F C -0.230 175.625 175.800 0.091 0.000 1.136 18 F CA -0.755 57.359 58.000 0.190 0.000 0.930 18 F CB 1.757 40.931 39.000 0.289 0.000 1.166 18 F HN 0.176 nan 8.300 nan 0.000 0.436 19 L N 4.591 125.954 121.223 0.233 0.000 2.298 19 L HA 0.584 4.924 4.340 0.000 0.000 0.284 19 L C -0.564 176.221 176.870 -0.142 0.000 1.013 19 L CA -0.765 54.102 54.840 0.046 0.000 0.824 19 L CB 1.508 43.556 42.059 -0.019 0.000 1.221 19 L HN 0.509 nan 8.230 nan 0.000 0.418 20 R N 3.853 124.299 120.500 -0.089 0.000 2.387 20 R HA 0.453 4.793 4.340 0.000 0.000 0.314 20 R C -2.534 173.624 176.300 -0.236 0.000 0.958 20 R CA -1.978 54.007 56.100 -0.191 0.000 0.846 20 R CB 1.275 31.509 30.300 -0.109 0.000 1.147 20 R HN 0.190 nan 8.270 nan 0.000 0.447 21 P HA 0.165 nan 4.420 nan 0.000 0.262 21 P C -0.084 177.057 177.300 -0.264 0.000 1.182 21 P CA 0.484 63.333 63.100 -0.418 0.000 0.761 21 P CB 0.935 32.420 31.700 -0.358 0.000 0.795 22 G N 2.397 111.042 108.800 -0.258 0.000 2.513 22 G HA2 -0.061 3.899 3.960 0.000 0.000 0.182 22 G HA3 -0.061 3.899 3.960 0.000 0.000 0.182 22 G C 0.370 175.199 174.900 -0.119 0.000 1.190 22 G CA -0.319 44.687 45.100 -0.155 0.000 0.987 22 G HN 0.405 nan 8.290 nan 0.000 0.479 23 N N -0.016 118.642 118.700 -0.071 0.000 2.006 23 N HA 0.254 4.994 4.740 0.000 0.000 0.193 23 N C 1.603 177.097 175.510 -0.027 0.000 1.090 23 N CA 2.384 55.410 53.050 -0.041 0.000 0.883 23 N CB -0.106 38.369 38.487 -0.020 0.000 1.063 23 N HN 1.315 nan 8.380 nan 0.000 0.430 24 G N -0.939 107.858 108.800 -0.004 0.000 4.616 24 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 24 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 24 G C -0.680 174.236 174.900 0.027 0.000 0.653 24 G CA -0.421 44.689 45.100 0.017 0.000 0.816 24 G HN 0.382 nan 8.290 nan 0.000 0.601 25 K N 0.635 121.052 120.400 0.029 0.000 2.455 25 K HA 0.467 4.787 4.320 0.000 0.000 0.269 25 K C -0.611 176.015 176.600 0.043 0.000 0.972 25 K CA 0.046 56.362 56.287 0.048 0.000 0.938 25 K CB 1.306 33.835 32.500 0.048 0.000 0.931 25 K HN 0.037 nan 8.250 nan 0.000 0.507 26 V N 1.124 121.077 119.914 0.064 0.000 2.888 26 V HA 0.351 4.471 4.120 0.000 0.000 0.309 26 V C -0.819 175.346 176.094 0.119 0.000 1.114 26 V CA -0.885 61.428 62.300 0.022 0.000 0.940 26 V CB 2.429 34.128 31.823 -0.206 0.000 1.021 26 V HN 1.012 nan 8.190 nan 0.000 0.426 27 T N 2.626 117.234 114.554 0.090 0.000 2.900 27 T HA 0.730 5.080 4.350 0.000 0.000 0.295 27 T C -1.095 173.588 174.700 -0.028 0.000 1.044 27 T CA -0.535 61.618 62.100 0.088 0.000 0.995 27 T CB 2.021 70.997 68.868 0.179 0.000 1.072 27 T HN 0.416 nan 8.240 nan 0.000 0.473 28 V N 3.465 123.339 119.914 -0.067 0.000 2.524 28 V HA 0.419 4.539 4.120 0.000 0.000 0.297 28 V C -0.263 175.623 176.094 -0.347 0.000 1.035 28 V CA -1.040 61.160 62.300 -0.168 0.000 0.867 28 V CB 1.378 33.184 31.823 -0.029 0.000 1.004 28 V HN 0.988 nan 8.190 nan 0.000 0.426 29 N N 3.839 122.351 118.700 -0.314 0.000 2.696 29 N HA -0.176 4.564 4.740 0.000 0.000 0.256 29 N C 1.027 176.419 175.510 -0.197 0.000 1.031 29 N CA 1.691 54.578 53.050 -0.273 0.000 0.730 29 N CB -0.804 37.455 38.487 -0.380 0.000 0.894 29 N HN 1.631 nan 8.380 nan 0.000 0.544 30 G N -0.605 108.159 108.800 -0.060 0.000 2.305 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 30 G C -0.178 174.705 174.900 -0.029 0.000 1.036 30 G CA 0.844 45.962 45.100 0.030 0.000 0.887 30 G HN 0.704 nan 8.290 nan 0.000 0.505 31 Q N -0.872 118.888 119.800 -0.066 0.000 2.435 31 Q HA 0.231 4.571 4.340 0.000 0.000 0.282 31 Q C -0.993 174.997 176.000 -0.017 0.000 1.020 31 Q CA -0.945 54.821 55.803 -0.063 0.000 0.820 31 Q CB 1.614 30.269 28.738 -0.138 0.000 1.436 31 Q HN 0.294 nan 8.270 nan 0.000 0.395 32 D N 1.031 121.442 120.400 0.019 0.000 2.478 32 D HA -0.073 4.567 4.640 0.000 0.000 0.234 32 D C 0.488 176.834 176.300 0.078 0.000 1.154 32 D CA 0.434 54.473 54.000 0.065 0.000 0.874 32 D CB 0.614 41.446 40.800 0.053 0.000 1.198 32 D HN 0.438 nan 8.370 nan 0.000 0.455 33 F N 3.966 123.908 119.950 -0.015 0.000 2.084 33 F HA -0.131 4.396 4.527 0.000 0.000 0.296 33 F C 1.698 177.510 175.800 0.021 0.000 1.111 33 F CA 1.297 59.290 58.000 -0.011 0.000 1.224 33 F CB -0.299 38.739 39.000 0.064 0.000 0.991 33 F HN 0.387 nan 8.300 nan 0.000 0.471 34 N N 0.007 118.704 118.700 -0.006 0.000 2.575 34 N HA -0.065 4.675 4.740 0.000 0.000 0.192 34 N C 1.410 176.871 175.510 -0.081 0.000 1.200 34 N CA 0.659 53.656 53.050 -0.089 0.000 0.897 34 N CB -0.091 38.419 38.487 0.039 0.000 0.990 34 N HN 0.574 nan 8.380 nan 0.000 0.449 35 E N -1.121 119.032 120.200 -0.078 0.000 2.391 35 E HA -0.041 4.309 4.350 0.000 0.000 0.206 35 E C 0.984 177.553 176.600 -0.052 0.000 0.851 35 E CA -0.034 56.340 56.400 -0.044 0.000 1.059 35 E CB 0.018 29.714 29.700 -0.006 0.000 1.065 35 E HN 0.358 nan 8.360 nan 0.000 0.512 36 Y N 0.084 120.206 120.300 -0.297 0.000 2.337 36 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 36 Y C 0.474 176.163 175.900 -0.352 0.000 1.123 36 Y CA 0.987 58.854 58.100 -0.389 0.000 1.201 36 Y CB 0.178 38.279 38.460 -0.597 0.000 1.011 36 Y HN -0.056 nan 8.280 nan 0.000 0.545 37 F N 1.781 121.524 119.950 -0.346 0.000 2.975 37 F HA 0.253 4.780 4.527 0.000 0.000 0.311 37 F C 0.538 176.164 175.800 -0.290 0.000 1.239 37 F CA -0.603 57.139 58.000 -0.430 0.000 1.282 37 F CB -0.201 38.492 39.000 -0.512 0.000 1.071 37 F HN -0.053 nan 8.300 nan 0.000 0.516 38 Q N 0.578 120.335 119.800 -0.073 0.000 2.288 38 Q HA 0.404 4.744 4.340 0.000 0.000 0.254 38 Q C 1.168 177.141 176.000 -0.045 0.000 0.932 38 Q CA 0.831 56.601 55.803 -0.055 0.000 0.902 38 Q CB 1.364 30.076 28.738 -0.045 0.000 1.203 38 Q HN 0.702 nan 8.270 nan 0.000 0.415 39 G N 3.256 112.033 108.800 -0.038 0.000 2.253 39 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 39 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 39 G C -0.018 174.858 174.900 -0.041 0.000 0.998 39 G CA 0.204 45.283 45.100 -0.034 0.000 0.621 39 G HN 0.558 nan 8.290 nan 0.000 0.524 40 L N 1.866 123.056 121.223 -0.054 0.000 2.283 40 L HA 0.366 4.706 4.340 0.000 0.000 0.287 40 L C 1.724 178.553 176.870 -0.067 0.000 1.073 40 L CA -0.777 54.021 54.840 -0.071 0.000 0.822 40 L CB 1.513 43.507 42.059 -0.109 0.000 1.186 40 L HN -0.037 nan 8.230 nan 0.000 0.436 41 V N 2.538 122.421 119.914 -0.051 0.000 3.510 41 V HA -0.065 4.055 4.120 0.000 0.000 0.270 41 V C 2.059 178.129 176.094 -0.040 0.000 1.201 41 V CA 0.962 63.240 62.300 -0.036 0.000 1.166 41 V CB -0.821 30.987 31.823 -0.024 0.000 0.825 41 V HN 0.782 nan 8.190 nan 0.000 0.484 42 R N 0.227 120.686 120.500 -0.068 0.000 2.265 42 R HA 0.198 4.538 4.340 0.000 0.000 0.194 42 R C 2.276 178.516 176.300 -0.099 0.000 0.931 42 R CA 0.815 56.871 56.100 -0.074 0.000 1.032 42 R CB -0.116 30.129 30.300 -0.092 0.000 0.980 42 R HN 0.441 nan 8.270 nan 0.000 0.497 43 A N 0.841 123.580 122.820 -0.135 0.000 1.881 43 A HA -0.207 4.113 4.320 0.000 0.000 0.219 43 A C 1.889 179.478 177.584 0.009 0.000 1.215 43 A CA 2.183 54.115 52.037 -0.175 0.000 0.648 43 A CB -0.958 17.937 19.000 -0.176 0.000 0.832 43 A HN 0.278 nan 8.150 nan 0.000 0.455 44 V N -3.183 116.762 119.914 0.051 0.000 3.592 44 V HA 0.386 4.506 4.120 0.000 0.000 0.272 44 V C 1.894 178.047 176.094 0.098 0.000 1.228 44 V CA 1.129 63.511 62.300 0.137 0.000 1.173 44 V CB -1.238 30.648 31.823 0.104 0.000 0.873 44 V HN 0.575 nan 8.190 nan 0.000 0.476 45 A N 0.442 123.295 122.820 0.056 0.000 2.030 45 A HA 0.496 4.816 4.320 0.000 0.000 0.215 45 A C 2.324 179.924 177.584 0.027 0.000 1.164 45 A CA 1.110 53.171 52.037 0.040 0.000 0.697 45 A CB -0.387 18.624 19.000 0.018 0.000 0.827 45 A HN 0.848 nan 8.150 nan 0.000 0.457 46 A N -0.610 122.228 122.820 0.029 0.000 2.066 46 A HA 0.156 4.476 4.320 0.000 0.000 0.218 46 A C 1.272 178.810 177.584 -0.078 0.000 1.157 46 A CA 0.852 52.874 52.037 -0.024 0.000 0.670 46 A CB -0.316 18.697 19.000 0.021 0.000 0.804 46 A HN 0.342 nan 8.150 nan 0.000 0.453 47 L N -0.038 121.174 121.223 -0.018 0.000 2.715 47 L HA 0.193 4.533 4.340 0.000 0.000 0.238 47 L C 1.524 178.366 176.870 -0.046 0.000 1.212 47 L CA 0.687 55.490 54.840 -0.062 0.000 1.017 47 L CB -0.301 41.751 42.059 -0.012 0.000 1.269 47 L HN 0.316 nan 8.230 nan 0.000 0.452 48 E N 0.488 120.651 120.200 -0.062 0.000 2.318 48 E HA 0.005 4.355 4.350 0.000 0.000 0.193 48 E C -0.727 175.882 176.600 0.016 0.000 0.998 48 E CA 0.389 56.805 56.400 0.027 0.000 0.859 48 E CB -0.355 29.429 29.700 0.141 0.000 0.812 48 E HN 0.274 nan 8.360 nan 0.000 0.492 49 P HA -0.061 nan 4.420 nan 0.000 0.221 49 P C 1.322 178.593 177.300 -0.048 0.000 1.155 49 P CA 0.720 63.659 63.100 -0.268 0.000 0.812 49 P CB 0.162 31.449 31.700 -0.687 0.000 0.801 50 L N -0.650 120.519 121.223 -0.091 0.000 2.362 50 L HA -0.005 4.335 4.340 0.000 0.000 0.219 50 L C 2.007 178.901 176.870 0.041 0.000 1.134 50 L CA 0.900 55.713 54.840 -0.044 0.000 0.807 50 L CB -0.290 41.723 42.059 -0.076 0.000 0.927 50 L HN -0.107 nan 8.230 nan 0.000 0.447 51 R N -0.455 120.081 120.500 0.060 0.000 2.515 51 R HA 0.283 4.623 4.340 0.000 0.000 0.294 51 R C 0.438 176.805 176.300 0.111 0.000 1.021 51 R CA 0.227 56.378 56.100 0.084 0.000 1.081 51 R CB 0.558 30.902 30.300 0.074 0.000 1.263 51 R HN 0.093 nan 8.270 nan 0.000 0.557 52 A N 0.216 123.121 122.820 0.141 0.000 2.758 52 A HA 0.212 4.532 4.320 0.000 0.000 0.223 52 A C 0.539 178.231 177.584 0.180 0.000 0.877 52 A CA -0.416 51.710 52.037 0.149 0.000 1.152 52 A CB 0.159 19.265 19.000 0.176 0.000 1.239 52 A HN 0.126 nan 8.150 nan 0.000 0.470 53 V N -4.857 115.191 119.914 0.223 0.000 3.245 53 V HA 0.302 4.422 4.120 0.000 0.000 0.246 53 V C 0.620 177.022 176.094 0.513 0.000 1.487 53 V CA 0.862 63.425 62.300 0.437 0.000 1.154 53 V CB 0.268 32.337 31.823 0.409 0.000 0.971 53 V HN 0.244 nan 8.190 nan 0.000 0.443 54 D N 0.951 121.428 120.400 0.129 0.000 1.827 54 D HA -0.132 4.508 4.640 0.000 0.000 0.210 54 D C 0.931 177.313 176.300 0.136 0.000 1.216 54 D CA 1.590 55.667 54.000 0.129 0.000 1.334 54 D CB -1.639 39.254 40.800 0.154 0.000 1.400 54 D HN 1.025 nan 8.370 nan 0.000 0.649 55 A N 0.812 123.734 122.820 0.169 0.000 3.219 55 A HA 0.607 4.927 4.320 0.000 0.000 0.314 55 A C 1.253 178.997 177.584 0.267 0.000 1.081 55 A CA -0.304 51.870 52.037 0.229 0.000 0.995 55 A CB -0.196 19.028 19.000 0.372 0.000 1.067 55 A HN 0.249 nan 8.150 nan 0.000 0.533 56 L N 0.002 121.318 121.223 0.155 0.000 2.270 56 L HA 0.212 4.552 4.340 0.000 0.000 0.210 56 L C 1.687 178.629 176.870 0.119 0.000 1.104 56 L CA 1.341 56.256 54.840 0.125 0.000 0.804 56 L CB 0.260 42.360 42.059 0.069 0.000 0.937 56 L HN 0.518 nan 8.230 nan 0.000 0.450 57 G N -0.685 108.164 108.800 0.081 0.000 3.702 57 G HA2 0.157 4.117 3.960 0.000 0.000 0.288 57 G HA3 0.157 4.117 3.960 0.000 0.000 0.288 57 G C 0.878 175.755 174.900 -0.039 0.000 1.193 57 G CA -0.371 44.745 45.100 0.027 0.000 0.952 57 G HN 0.288 nan 8.290 nan 0.000 0.544 58 R N -0.726 119.729 120.500 -0.076 0.000 2.487 58 R HA 0.258 4.598 4.340 0.000 0.000 0.272 58 R C -0.744 175.125 176.300 -0.718 0.000 0.928 58 R CA -0.077 55.780 56.100 -0.406 0.000 1.077 58 R CB 0.757 30.721 30.300 -0.561 0.000 1.265 58 R HN 0.268 nan 8.270 nan 0.000 0.537 59 F N 1.317 121.212 119.950 -0.092 0.000 2.577 59 F HA 0.266 4.793 4.527 0.000 0.000 0.344 59 F C -0.446 175.297 175.800 -0.096 0.000 1.145 59 F CA -1.305 56.619 58.000 -0.126 0.000 0.996 59 F CB 1.354 40.274 39.000 -0.134 0.000 1.248 59 F HN -0.261 nan 8.300 nan 0.000 0.447 60 D N 3.389 123.803 120.400 0.024 0.000 2.348 60 D HA 0.239 4.879 4.640 0.000 0.000 0.259 60 D C 0.089 176.432 176.300 0.070 0.000 1.296 60 D CA 0.321 54.339 54.000 0.029 0.000 0.931 60 D CB 1.159 41.956 40.800 -0.004 0.000 1.067 60 D HN 0.509 nan 8.370 nan 0.000 0.503 61 A N 3.824 126.679 122.820 0.058 0.000 2.310 61 A HA 0.163 4.483 4.320 0.000 0.000 0.300 61 A C -0.704 176.951 177.584 0.119 0.000 1.269 61 A CA -0.540 51.528 52.037 0.052 0.000 0.909 61 A CB 0.005 18.964 19.000 -0.068 0.000 1.144 61 A HN 0.520 nan 8.150 nan 0.000 0.540 62 Y N 4.188 124.540 120.300 0.087 0.000 2.491 62 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 62 Y C -0.948 175.054 175.900 0.170 0.000 0.969 62 Y CA -1.025 57.154 58.100 0.133 0.000 1.241 62 Y CB 0.332 38.892 38.460 0.167 0.000 1.105 62 Y HN 0.535 nan 8.280 nan 0.000 0.503 63 I N 4.432 124.783 120.570 -0.365 0.000 2.493 63 I HA 0.406 4.577 4.170 0.000 0.000 0.298 63 I C -0.162 175.690 176.117 -0.441 0.000 0.998 63 I CA -0.373 60.727 61.300 -0.334 0.000 1.137 63 I CB 2.234 40.137 38.000 -0.161 0.000 1.310 63 I HN 0.462 nan 8.210 nan 0.000 0.445 64 T N 5.044 119.417 114.554 -0.302 0.000 2.991 64 T HA 0.373 4.723 4.350 0.000 0.000 0.347 64 T C -0.787 173.866 174.700 -0.078 0.000 1.122 64 T CA -0.333 61.654 62.100 -0.189 0.000 1.062 64 T CB 0.843 69.657 68.868 -0.089 0.000 1.043 64 T HN 0.353 nan 8.240 nan 0.000 0.491 65 V N 4.355 124.248 119.914 -0.035 0.000 2.427 65 V HA 0.747 4.867 4.120 0.000 0.000 0.286 65 V C -0.371 175.750 176.094 0.044 0.000 1.034 65 V CA -0.753 61.566 62.300 0.031 0.000 0.893 65 V CB 1.333 33.223 31.823 0.111 0.000 0.982 65 V HN 0.771 nan 8.190 nan 0.000 0.452 66 R N 4.618 125.144 120.500 0.044 0.000 2.515 66 R HA 0.653 4.993 4.340 0.000 0.000 0.291 66 R C -0.496 175.833 176.300 0.049 0.000 1.046 66 R CA 0.308 56.435 56.100 0.045 0.000 0.914 66 R CB 1.657 31.974 30.300 0.029 0.000 1.191 66 R HN 1.443 nan 8.270 nan 0.000 0.435 67 G N 1.604 110.439 108.800 0.059 0.000 2.906 67 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 67 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 67 G C 0.116 175.046 174.900 0.050 0.000 1.170 67 G CA -0.400 44.729 45.100 0.048 0.000 0.775 67 G HN 1.313 nan 8.290 nan 0.000 0.630 68 G N 0.156 108.981 108.800 0.042 0.000 2.709 68 G HA2 0.567 4.527 3.960 0.000 0.000 0.228 68 G HA3 0.567 4.527 3.960 0.000 0.000 0.228 68 G C 0.989 175.911 174.900 0.037 0.000 1.215 68 G CA 1.082 46.202 45.100 0.034 0.000 1.003 68 G HN 2.769 nan 8.290 nan 0.000 0.584 69 G N -1.167 107.652 108.800 0.031 0.000 2.605 69 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 69 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 69 G C 0.338 175.251 174.900 0.023 0.000 1.304 69 G CA 0.635 45.750 45.100 0.024 0.000 0.941 69 G HN 0.862 nan 8.290 nan 0.000 0.475 70 K N -0.143 120.261 120.400 0.007 0.000 2.211 70 K HA -0.095 4.225 4.320 0.000 0.000 0.204 70 K C 2.269 178.788 176.600 -0.135 0.000 1.047 70 K CA 2.165 58.437 56.287 -0.025 0.000 0.935 70 K CB 0.023 32.484 32.500 -0.064 0.000 0.728 70 K HN 0.353 nan 8.250 nan 0.000 0.452 71 S N -1.743 113.891 115.700 -0.110 0.000 2.475 71 S HA 0.106 4.576 4.470 0.000 0.000 0.224 71 S C 1.856 176.398 174.600 -0.096 0.000 1.042 71 S CA 0.480 58.597 58.200 -0.139 0.000 0.935 71 S CB -0.052 63.086 63.200 -0.103 0.000 0.801 71 S HN 0.457 nan 8.310 nan 0.000 0.509 72 G N 0.754 109.523 108.800 -0.050 0.000 2.471 72 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 72 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 72 G C 1.409 176.297 174.900 -0.020 0.000 1.125 72 G CA 0.375 45.458 45.100 -0.028 0.000 0.775 72 G HN 0.557 nan 8.290 nan 0.000 0.548 73 Q N -0.434 119.359 119.800 -0.012 0.000 2.187 73 Q HA 0.167 4.507 4.340 0.000 0.000 0.199 73 Q C 2.442 178.429 176.000 -0.021 0.000 0.957 73 Q CA 0.407 56.227 55.803 0.029 0.000 0.857 73 Q CB -0.022 28.798 28.738 0.137 0.000 0.929 73 Q HN 0.485 nan 8.270 nan 0.000 0.453 74 I N 1.153 121.637 120.570 -0.143 0.000 2.614 74 I HA -0.223 3.947 4.170 0.000 0.000 0.258 74 I C 1.351 177.405 176.117 -0.104 0.000 1.189 74 I CA 0.899 62.076 61.300 -0.204 0.000 1.462 74 I CB -0.137 37.642 38.000 -0.369 0.000 1.092 74 I HN 0.199 nan 8.210 nan 0.000 0.442 75 D N 0.983 121.338 120.400 -0.075 0.000 2.183 75 D HA -0.018 4.622 4.640 0.000 0.000 0.205 75 D C 2.284 178.556 176.300 -0.048 0.000 0.962 75 D CA 1.112 55.082 54.000 -0.051 0.000 0.849 75 D CB 0.216 40.996 40.800 -0.033 0.000 0.978 75 D HN 0.282 nan 8.370 nan 0.000 0.488 76 A N 1.434 124.232 122.820 -0.038 0.000 1.933 76 A HA -0.135 4.185 4.320 0.000 0.000 0.218 76 A C 2.283 179.828 177.584 -0.064 0.000 1.175 76 A CA 0.827 52.840 52.037 -0.040 0.000 0.628 76 A CB -0.675 18.314 19.000 -0.018 0.000 0.814 76 A HN 0.140 nan 8.150 nan 0.000 0.444 77 I N -0.716 119.826 120.570 -0.047 0.000 2.226 77 I HA -0.244 3.926 4.170 0.000 0.000 0.245 77 I C 2.535 178.581 176.117 -0.119 0.000 1.100 77 I CA 1.781 63.044 61.300 -0.062 0.000 1.374 77 I CB -0.243 37.769 38.000 0.021 0.000 1.057 77 I HN 0.362 nan 8.210 nan 0.000 0.413 78 K N 0.946 121.276 120.400 -0.117 0.000 2.211 78 K HA -0.178 4.142 4.320 0.000 0.000 0.203 78 K C 2.172 178.639 176.600 -0.221 0.000 1.050 78 K CA 0.960 57.138 56.287 -0.182 0.000 0.945 78 K CB 0.091 32.508 32.500 -0.139 0.000 0.732 78 K HN 0.251 nan 8.250 nan 0.000 0.451 79 L N 0.203 121.340 121.223 -0.142 0.000 2.068 79 L HA 0.008 4.348 4.340 0.000 0.000 0.204 79 L C 2.058 178.835 176.870 -0.155 0.000 1.076 79 L CA 2.150 56.918 54.840 -0.120 0.000 0.753 79 L CB -1.330 40.688 42.059 -0.068 0.000 0.910 79 L HN 0.312 nan 8.230 nan 0.000 0.439 80 G N 0.465 109.160 108.800 -0.175 0.000 2.443 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 80 G C 1.514 176.269 174.900 -0.242 0.000 1.131 80 G CA 0.466 45.427 45.100 -0.232 0.000 0.775 80 G HN 0.372 nan 8.290 nan 0.000 0.547 81 I N 1.155 121.585 120.570 -0.232 0.000 2.676 81 I HA 0.025 4.195 4.170 0.000 0.000 0.259 81 I C 2.780 178.750 176.117 -0.245 0.000 1.194 81 I CA 1.075 62.228 61.300 -0.245 0.000 1.473 81 I CB -0.611 37.235 38.000 -0.256 0.000 1.096 81 I HN 0.258 nan 8.210 nan 0.000 0.443 82 A N 0.381 123.061 122.820 -0.234 0.000 2.115 82 A HA -0.006 4.314 4.320 0.000 0.000 0.211 82 A C 2.425 179.953 177.584 -0.093 0.000 1.169 82 A CA 0.180 52.107 52.037 -0.183 0.000 0.787 82 A CB -0.191 18.671 19.000 -0.230 0.000 0.858 82 A HN 0.275 nan 8.150 nan 0.000 0.474 83 R N -0.560 119.874 120.500 -0.110 0.000 2.189 83 R HA 0.202 4.542 4.340 0.000 0.000 0.203 83 R C 1.910 178.166 176.300 -0.075 0.000 1.012 83 R CA 1.034 57.087 56.100 -0.078 0.000 1.015 83 R CB -0.129 30.115 30.300 -0.094 0.000 0.938 83 R HN 0.354 nan 8.270 nan 0.000 0.472 84 A N 1.019 123.776 122.820 -0.104 0.000 2.067 84 A HA -0.028 4.292 4.320 0.000 0.000 0.217 84 A C 1.659 179.262 177.584 0.032 0.000 1.156 84 A CA 0.726 52.746 52.037 -0.029 0.000 0.683 84 A CB -0.085 18.871 19.000 -0.074 0.000 0.808 84 A HN 0.380 nan 8.150 nan 0.000 0.455 85 L N -3.449 117.732 121.223 -0.069 0.000 2.700 85 L HA 0.432 4.772 4.340 0.000 0.000 0.234 85 L C 1.101 177.939 176.870 -0.053 0.000 1.156 85 L CA 0.509 55.284 54.840 -0.109 0.000 0.946 85 L CB 0.090 41.980 42.059 -0.281 0.000 1.216 85 L HN -0.060 nan 8.230 nan 0.000 0.493 86 V N -0.900 119.011 119.914 -0.005 0.000 3.660 86 V HA 0.101 4.221 4.120 0.000 0.000 0.276 86 V C 2.031 178.125 176.094 0.001 0.000 1.317 86 V CA 1.006 63.325 62.300 0.032 0.000 1.097 86 V CB 0.676 32.520 31.823 0.035 0.000 0.863 86 V HN 0.728 nan 8.190 nan 0.000 0.438 87 Q N -0.726 119.059 119.800 -0.025 0.000 2.084 87 Q HA -0.058 4.282 4.340 0.000 0.000 0.194 87 Q C 1.410 177.272 176.000 -0.229 0.000 0.969 87 Q CA 1.253 56.983 55.803 -0.121 0.000 0.829 87 Q CB -0.080 28.581 28.738 -0.128 0.000 0.904 87 Q HN 0.708 nan 8.270 nan 0.000 0.464 88 Y N 0.916 121.092 120.300 -0.207 0.000 2.519 88 Y HA 0.125 4.675 4.550 0.000 0.000 0.311 88 Y C -0.358 175.451 175.900 -0.151 0.000 1.207 88 Y CA 0.205 58.124 58.100 -0.301 0.000 1.289 88 Y CB 0.357 38.364 38.460 -0.755 0.000 1.059 88 Y HN 0.048 nan 8.280 nan 0.000 0.507 89 N N 0.011 118.717 118.700 0.010 0.000 2.664 89 N HA 0.109 4.849 4.740 0.000 0.000 0.268 89 N C -2.553 173.022 175.510 0.108 0.000 1.222 89 N CA -0.902 52.187 53.050 0.065 0.000 0.805 89 N CB 1.687 40.157 38.487 -0.028 0.000 1.399 89 N HN -0.077 nan 8.380 nan 0.000 0.547 90 P HA 0.030 nan 4.420 nan 0.000 0.237 90 P C 0.209 177.566 177.300 0.096 0.000 1.178 90 P CA 0.830 63.969 63.100 0.064 0.000 0.766 90 P CB 0.810 32.529 31.700 0.031 0.000 0.876 91 D N -1.216 119.283 120.400 0.165 0.000 2.301 91 D HA -0.024 4.616 4.640 0.000 0.000 0.206 91 D C 0.288 176.637 176.300 0.082 0.000 0.979 91 D CA 0.559 54.630 54.000 0.118 0.000 0.874 91 D CB -0.069 40.802 40.800 0.118 0.000 0.968 91 D HN 0.228 nan 8.370 nan 0.000 0.510 92 Y N 1.082 121.399 120.300 0.029 0.000 2.971 92 Y HA 0.109 4.659 4.550 0.000 0.000 0.384 92 Y C 1.631 177.548 175.900 0.027 0.000 1.166 92 Y CA -0.002 58.117 58.100 0.033 0.000 1.973 92 Y CB -0.045 38.438 38.460 0.037 0.000 2.082 92 Y HN -0.215 nan 8.280 nan 0.000 0.420 93 R N 0.568 121.119 120.500 0.084 0.000 2.307 93 R HA 0.342 4.682 4.340 0.000 0.000 0.200 93 R C 1.313 177.630 176.300 0.027 0.000 0.893 93 R CA 0.720 56.855 56.100 0.058 0.000 1.042 93 R CB 0.155 30.477 30.300 0.037 0.000 1.059 93 R HN 0.203 nan 8.270 nan 0.000 0.530 94 A N 0.933 123.750 122.820 -0.006 0.000 2.411 94 A HA 0.177 4.497 4.320 0.000 0.000 0.251 94 A C 0.613 178.187 177.584 -0.018 0.000 1.317 94 A CA 0.103 52.126 52.037 -0.024 0.000 0.904 94 A CB -0.181 18.789 19.000 -0.050 0.000 0.993 94 A HN 0.339 nan 8.150 nan 0.000 0.504 95 K N -2.524 117.893 120.400 0.029 0.000 2.529 95 K HA 0.322 4.642 4.320 0.000 0.000 0.215 95 K C 0.640 177.316 176.600 0.126 0.000 1.286 95 K CA 0.126 56.455 56.287 0.069 0.000 0.997 95 K CB -0.260 32.318 32.500 0.130 0.000 1.063 95 K HN 0.089 nan 8.250 nan 0.000 0.590 96 L N 0.098 121.391 121.223 0.116 0.000 2.590 96 L HA 0.410 4.750 4.340 0.000 0.000 0.227 96 L C 1.589 178.499 176.870 0.067 0.000 1.099 96 L CA 1.029 55.953 54.840 0.141 0.000 0.872 96 L CB 0.440 42.570 42.059 0.119 0.000 1.088 96 L HN 0.219 nan 8.230 nan 0.000 0.479 97 K N -0.495 119.919 120.400 0.023 0.000 2.354 97 K HA 0.306 4.626 4.320 0.000 0.000 0.210 97 K C -0.898 175.681 176.600 -0.035 0.000 1.184 97 K CA 0.401 56.686 56.287 -0.004 0.000 0.880 97 K CB -1.066 31.434 32.500 0.001 0.000 1.328 97 K HN -0.076 nan 8.250 nan 0.000 0.466 98 P HA -0.122 nan 4.420 nan 0.000 0.215 98 P C 0.250 177.494 177.300 -0.094 0.000 1.153 98 P CA 0.884 63.951 63.100 -0.055 0.000 0.853 98 P CB 0.218 31.890 31.700 -0.047 0.000 0.788 99 L N 0.133 121.279 121.223 -0.128 0.000 2.923 99 L HA 0.340 4.680 4.340 0.000 0.000 0.231 99 L C 0.283 176.922 176.870 -0.385 0.000 1.300 99 L CA -0.262 54.423 54.840 -0.258 0.000 1.184 99 L CB -1.258 40.633 42.059 -0.280 0.000 1.511 99 L HN 0.014 nan 8.230 nan 0.000 0.448 100 G N 0.986 109.654 108.800 -0.220 0.000 2.905 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.331 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.331 100 G C 0.351 175.159 174.900 -0.153 0.000 0.230 100 G CA 0.416 45.430 45.100 -0.143 0.000 1.220 100 G HN 0.682 nan 8.290 nan 0.000 0.296 101 F N 1.509 121.454 119.950 -0.008 0.000 2.735 101 F HA 0.358 4.885 4.527 0.000 0.000 0.308 101 F C 0.793 176.583 175.800 -0.018 0.000 1.112 101 F CA -0.520 57.472 58.000 -0.013 0.000 1.235 101 F CB 0.767 39.761 39.000 -0.010 0.000 1.027 101 F HN 0.299 nan 8.300 nan 0.000 0.528 102 L N 1.304 122.619 121.223 0.153 0.000 2.427 102 L HA 0.559 4.899 4.340 0.000 0.000 0.264 102 L C -1.323 175.576 176.870 0.047 0.000 0.989 102 L CA 0.258 55.146 54.840 0.080 0.000 0.865 102 L CB 1.418 43.513 42.059 0.061 0.000 1.209 102 L HN -0.037 nan 8.230 nan 0.000 0.430 103 T N 1.973 116.549 114.554 0.038 0.000 3.247 103 T HA 0.055 4.405 4.350 0.000 0.000 0.395 103 T C 0.171 174.882 174.700 0.018 0.000 1.772 103 T CA -0.743 61.370 62.100 0.022 0.000 1.117 103 T CB 1.668 70.547 68.868 0.019 0.000 1.626 103 T HN 0.623 nan 8.240 nan 0.000 0.481 104 R N 1.139 121.645 120.500 0.009 0.000 2.339 104 R HA -0.008 4.332 4.340 0.000 0.000 0.199 104 R C -0.357 175.947 176.300 0.006 0.000 1.018 104 R CA 0.700 56.803 56.100 0.005 0.000 1.036 104 R CB -0.133 30.169 30.300 0.002 0.000 0.899 104 R HN 0.736 nan 8.270 nan 0.000 0.473 105 D N -1.008 119.397 120.400 0.010 0.000 3.620 105 D HA -0.183 4.457 4.640 0.000 0.000 0.237 105 D C 0.459 176.762 176.300 0.005 0.000 1.111 105 D CA 0.717 54.721 54.000 0.008 0.000 1.070 105 D CB -0.565 40.241 40.800 0.009 0.000 0.891 105 D HN 0.381 nan 8.370 nan 0.000 0.412 106 A N 3.832 126.655 122.820 0.004 0.000 2.131 106 A HA -0.164 4.156 4.320 0.000 0.000 0.220 106 A C 1.303 178.889 177.584 0.003 0.000 1.158 106 A CA 1.025 53.064 52.037 0.003 0.000 0.665 106 A CB -0.083 18.919 19.000 0.003 0.000 0.795 106 A HN 0.567 nan 8.150 nan 0.000 0.460 107 R N 0.491 120.992 120.500 0.003 0.000 3.346 107 R HA 0.155 4.495 4.340 0.000 0.000 0.279 107 R C -0.421 175.881 176.300 0.002 0.000 1.205 107 R CA 0.395 56.496 56.100 0.002 0.000 0.957 107 R CB -0.890 29.412 30.300 0.002 0.000 1.058 107 R HN 0.352 nan 8.270 nan 0.000 0.460 108 V N -0.865 119.051 119.914 0.003 0.000 2.495 108 V HA 0.362 4.482 4.120 0.000 0.000 0.298 108 V C 0.584 176.681 176.094 0.004 0.000 1.031 108 V CA -1.345 60.957 62.300 0.003 0.000 0.871 108 V CB 1.840 33.665 31.823 0.003 0.000 0.988 108 V HN 0.168 nan 8.190 nan 0.000 0.432 109 V N 4.971 124.887 119.914 0.004 0.000 2.678 109 V HA -0.004 4.116 4.120 0.000 0.000 0.304 109 V C 0.972 177.069 176.094 0.005 0.000 1.086 109 V CA 0.738 63.041 62.300 0.005 0.000 1.246 109 V CB -0.483 31.344 31.823 0.006 0.000 0.861 109 V HN 1.208 nan 8.190 nan 0.000 0.491 110 E N 6.149 126.353 120.200 0.007 0.000 2.312 110 E HA 0.389 4.739 4.350 0.000 0.000 0.259 110 E C 0.240 176.844 176.600 0.006 0.000 1.122 110 E CA -1.054 55.349 56.400 0.006 0.000 0.922 110 E CB 1.001 30.706 29.700 0.009 0.000 1.109 110 E HN 0.575 nan 8.360 nan 0.000 0.442 111 R N 1.616 122.117 120.500 0.002 0.000 2.401 111 R HA 0.002 4.342 4.340 0.000 0.000 0.299 111 R C -0.044 176.260 176.300 0.007 0.000 1.064 111 R CA -0.439 55.659 56.100 -0.003 0.000 1.000 111 R CB 0.664 30.954 30.300 -0.016 0.000 0.973 111 R HN 0.473 nan 8.270 nan 0.000 0.438 112 K N 4.605 125.011 120.400 0.010 0.000 2.395 112 K HA -0.034 4.286 4.320 0.000 0.000 0.283 112 K C -0.891 175.730 176.600 0.035 0.000 1.068 112 K CA 0.278 56.580 56.287 0.024 0.000 1.039 112 K CB 0.337 32.852 32.500 0.024 0.000 0.924 112 K HN 0.383 nan 8.250 nan 0.000 0.468 113 K N 4.120 124.561 120.400 0.068 0.000 2.270 113 K HA 0.050 4.370 4.320 0.000 0.000 0.276 113 K C -0.424 176.313 176.600 0.228 0.000 1.023 113 K CA -0.157 56.223 56.287 0.155 0.000 0.955 113 K CB 0.191 32.783 32.500 0.153 0.000 0.975 113 K HN 0.437 nan 8.250 nan 0.000 0.471 114 Y N -0.561 119.714 120.300 -0.042 0.000 2.496 114 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 114 Y C 1.143 176.999 175.900 -0.073 0.000 1.080 114 Y CA -0.432 57.634 58.100 -0.058 0.000 1.355 114 Y CB 0.367 38.800 38.460 -0.045 0.000 1.193 114 Y HN 0.728 nan 8.280 nan 0.000 0.523 115 G N 2.972 111.723 108.800 -0.082 0.000 2.163 115 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 115 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 115 G C -0.372 174.440 174.900 -0.147 0.000 0.991 115 G CA -0.568 44.425 45.100 -0.179 0.000 0.653 115 G HN 0.498 nan 8.290 nan 0.000 0.518 116 K N 0.802 121.143 120.400 -0.098 0.000 2.664 116 K HA 0.361 4.681 4.320 0.000 0.000 0.234 116 K C 0.801 177.390 176.600 -0.019 0.000 0.980 116 K CA -0.836 55.428 56.287 -0.037 0.000 0.996 116 K CB 0.604 33.115 32.500 0.019 0.000 1.190 116 K HN 0.323 nan 8.250 nan 0.000 0.479 117 H N 1.487 120.566 119.070 0.016 0.000 2.407 117 H HA -0.156 4.400 4.556 0.000 0.000 0.293 117 H C -0.052 175.287 175.328 0.018 0.000 1.122 117 H CA 1.501 57.559 56.048 0.017 0.000 1.232 117 H CB 0.450 30.219 29.762 0.012 0.000 1.361 117 H HN 0.311 nan 8.280 nan 0.000 0.498 118 K N -1.198 119.284 120.400 0.136 0.000 3.278 118 K HA 0.413 4.733 4.320 0.000 0.000 0.200 118 K C 0.420 177.053 176.600 0.056 0.000 1.107 118 K CA 0.434 56.770 56.287 0.082 0.000 0.923 118 K CB 1.561 34.103 32.500 0.071 0.000 0.787 118 K HN 0.209 nan 8.250 nan 0.000 0.481 119 A N 0.485 123.335 122.820 0.050 0.000 3.810 119 A HA -0.313 4.007 4.320 0.000 0.000 0.245 119 A C 1.500 179.107 177.584 0.039 0.000 0.706 119 A CA 2.025 54.087 52.037 0.041 0.000 1.286 119 A CB -0.903 18.116 19.000 0.031 0.000 1.169 119 A HN 0.486 nan 8.150 nan 0.000 0.691 120 R N -2.471 118.053 120.500 0.039 0.000 2.702 120 R HA 0.157 4.497 4.340 0.000 0.000 0.223 120 R C 0.777 177.100 176.300 0.038 0.000 0.953 120 R CA -0.020 56.100 56.100 0.032 0.000 1.068 120 R CB 0.351 30.666 30.300 0.025 0.000 1.600 120 R HN 0.328 nan 8.270 nan 0.000 0.602 121 R N 2.502 123.034 120.500 0.053 0.000 2.357 121 R HA 0.219 4.559 4.340 0.000 0.000 0.330 121 R C -0.805 175.558 176.300 0.105 0.000 1.102 121 R CA 0.209 56.348 56.100 0.066 0.000 0.974 121 R CB 0.170 30.508 30.300 0.064 0.000 1.002 121 R HN 0.132 nan 8.270 nan 0.000 0.463 122 A N 7.355 130.220 122.820 0.075 0.000 2.366 122 A HA 0.407 4.727 4.320 0.000 0.000 0.249 122 A C -1.808 175.872 177.584 0.159 0.000 1.084 122 A CA -1.099 50.983 52.037 0.075 0.000 0.794 122 A CB -0.081 18.924 19.000 0.008 0.000 1.034 122 A HN 0.621 nan 8.150 nan 0.000 0.491 123 P HA 0.021 nan 4.420 nan 0.000 0.280 123 P C 0.117 177.492 177.300 0.126 0.000 1.278 123 P CA -0.271 62.991 63.100 0.270 0.000 0.787 123 P CB 0.311 32.147 31.700 0.227 0.000 1.163 124 Q N -0.857 119.011 119.800 0.114 0.000 2.577 124 Q HA 0.138 4.478 4.340 0.000 0.000 0.183 124 Q C -0.648 175.463 176.000 0.185 0.000 1.167 124 Q CA 0.257 56.128 55.803 0.113 0.000 1.234 124 Q CB -0.076 28.713 28.738 0.084 0.000 1.569 124 Q HN 0.587 nan 8.270 nan 0.000 0.656 125 Y N -0.864 119.445 120.300 0.015 0.000 2.282 125 Y HA 0.066 4.616 4.550 0.000 0.000 0.317 125 Y C -0.006 175.897 175.900 0.006 0.000 1.236 125 Y CA -0.440 57.666 58.100 0.010 0.000 1.134 125 Y CB 0.926 39.390 38.460 0.008 0.000 1.267 125 Y HN 0.527 nan 8.280 nan 0.000 0.410 126 S N 3.861 119.717 115.700 0.259 0.000 2.324 126 S HA -0.025 4.445 4.470 0.000 0.000 0.210 126 S C 1.081 175.609 174.600 -0.120 0.000 1.027 126 S CA 0.755 58.979 58.200 0.039 0.000 0.945 126 S CB -0.037 63.204 63.200 0.069 0.000 0.908 126 S HN 0.752 nan 8.310 nan 0.000 0.496 127 K N 0.452 120.847 120.400 -0.009 0.000 3.606 127 K HA -0.243 4.077 4.320 0.000 0.000 0.279 127 K C 0.416 176.988 176.600 -0.047 0.000 1.137 127 K CA 1.235 57.481 56.287 -0.068 0.000 1.058 127 K CB -0.978 31.269 32.500 -0.422 0.000 1.343 127 K HN 0.507 nan 8.250 nan 0.000 0.462 128 R N 0.000 120.471 120.500 -0.049 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 128 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535