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 1u7k_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLRXGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTQR GRNHLVLYRQ LLLAGXQNAG R 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.717 177.300 -0.972 0.000 1.155 1 P CA 0.000 62.338 63.100 -1.270 0.000 0.800 1 P CB 0.000 30.437 31.700 -2.105 0.000 0.726 2 L N 1.137 122.074 121.223 -0.477 0.000 2.381 2 L HA 0.836 5.226 4.340 0.083 0.000 0.268 2 L C 0.362 177.286 176.870 0.090 0.000 0.997 2 L CA -0.660 54.082 54.840 -0.163 0.000 0.818 2 L CB 2.360 44.299 42.059 -0.200 0.000 1.310 2 L HN 0.526 nan 8.230 nan 0.000 0.416 6 G N 0.189 108.993 108.800 0.006 0.000 2.450 6 G HA2 -0.111 3.899 3.960 0.083 0.000 0.220 6 G HA3 -0.111 3.899 3.960 0.083 0.000 0.220 6 G C 1.071 175.978 174.900 0.011 0.000 1.130 6 G CA 1.580 46.682 45.100 0.004 0.000 0.760 6 G HN 1.015 nan 8.290 nan 0.000 0.557 7 N N 0.126 118.838 118.700 0.020 0.000 2.378 7 N HA 0.256 5.046 4.740 0.083 0.000 0.243 7 N C 1.206 176.733 175.510 0.028 0.000 1.137 7 N CA -0.101 52.962 53.050 0.022 0.000 0.862 7 N CB -0.294 38.208 38.487 0.025 0.000 1.116 7 N HN 0.356 nan 8.380 nan 0.000 0.499 8 G N -0.204 108.613 108.800 0.028 0.000 2.283 8 G HA2 -0.341 3.669 3.960 0.083 0.000 0.280 8 G HA3 -0.341 3.669 3.960 0.083 0.000 0.280 8 G C -0.402 174.526 174.900 0.046 0.000 1.029 8 G CA 0.647 45.767 45.100 0.032 0.000 0.840 8 G HN 0.717 nan 8.290 nan 0.000 0.505 9 Q N -0.879 118.955 119.800 0.057 0.000 2.365 9 Q HA 0.660 5.049 4.340 0.083 0.000 0.269 9 Q C -0.199 175.862 176.000 0.102 0.000 1.061 9 Q CA -1.274 54.579 55.803 0.083 0.000 0.816 9 Q CB 1.030 29.817 28.738 0.083 0.000 1.325 9 Q HN 0.096 nan 8.270 nan 0.000 0.446 10 L N 3.410 124.716 121.223 0.138 0.000 2.453 10 L HA 0.126 4.516 4.340 0.083 0.000 0.272 10 L C -0.067 176.887 176.870 0.139 0.000 1.182 10 L CA 0.993 55.901 54.840 0.114 0.000 0.858 10 L CB 0.908 43.030 42.059 0.105 0.000 1.120 10 L HN 0.670 nan 8.230 nan 0.000 0.474 11 Q N 3.399 123.257 119.800 0.098 0.000 2.377 11 Q HA 0.373 4.763 4.340 0.083 0.000 0.271 11 Q C -1.868 174.242 176.000 0.184 0.000 1.077 11 Q CA -0.776 55.120 55.803 0.156 0.000 0.820 11 Q CB 1.891 30.707 28.738 0.130 0.000 1.347 11 Q HN 0.526 nan 8.270 nan 0.000 0.444 12 Y N 3.122 123.477 120.300 0.092 0.000 2.409 12 Y HA 0.649 5.248 4.550 0.082 0.000 0.339 12 Y C -1.799 174.248 175.900 0.245 0.000 1.033 12 Y CA -0.670 57.462 58.100 0.053 0.000 1.094 12 Y CB 1.234 39.674 38.460 -0.033 0.000 1.210 12 Y HN 0.785 nan 8.280 nan 0.000 0.456 13 W N 7.038 127.759 121.300 -0.965 0.000 3.274 13 W HA 0.748 5.462 4.660 0.090 0.000 0.327 13 W C -3.360 172.556 176.519 -1.005 0.000 1.172 13 W CA -2.566 54.361 57.345 -0.697 0.000 1.217 13 W CB 0.827 30.094 29.460 -0.320 0.000 1.376 13 W HN 0.390 nan 8.180 nan 0.000 0.507 14 P HA 0.164 nan 4.420 nan 0.000 0.272 14 P C -0.441 176.641 177.300 -0.363 0.000 1.223 14 P CA 0.060 62.887 63.100 -0.454 0.000 0.784 14 P CB 0.627 32.306 31.700 -0.036 0.000 0.923 15 F N 0.164 119.949 119.950 -0.276 0.000 2.629 15 F HA -0.040 4.533 4.527 0.077 0.000 0.369 15 F C 1.767 177.512 175.800 -0.092 0.000 1.125 15 F CA 0.419 58.313 58.000 -0.176 0.000 1.330 15 F CB 0.247 39.151 39.000 -0.158 0.000 1.071 15 F HN 0.207 nan 8.300 nan 0.000 0.595 16 S N 1.942 117.752 115.700 0.183 0.000 2.528 16 S HA 0.067 4.587 4.470 0.083 0.000 0.277 16 S C 1.204 175.754 174.600 -0.083 0.000 1.297 16 S CA -0.341 57.896 58.200 0.061 0.000 1.052 16 S CB 0.998 64.235 63.200 0.061 0.000 0.917 16 S HN 0.768 nan 8.310 nan 0.000 0.492 17 S N 4.188 119.842 115.700 -0.077 0.000 2.400 17 S HA -0.108 4.411 4.470 0.083 0.000 0.232 17 S C 1.869 176.359 174.600 -0.182 0.000 1.025 17 S CA 1.515 59.605 58.200 -0.184 0.000 0.993 17 S CB -0.766 62.433 63.200 -0.001 0.000 0.808 17 S HN 0.672 nan 8.310 nan 0.000 0.478 18 S N 2.076 117.724 115.700 -0.088 0.000 2.368 18 S HA -0.105 4.415 4.470 0.083 0.000 0.225 18 S C 1.591 176.028 174.600 -0.272 0.000 1.030 18 S CA 1.387 59.536 58.200 -0.085 0.000 0.999 18 S CB -0.602 62.568 63.200 -0.049 0.000 0.844 18 S HN 0.580 nan 8.310 nan 0.000 0.459 19 D N 1.450 121.585 120.400 -0.441 0.000 2.084 19 D HA -0.021 4.668 4.640 0.083 0.000 0.194 19 D C 1.979 177.443 176.300 -1.393 0.000 0.990 19 D CA 0.816 54.241 54.000 -0.958 0.000 0.826 19 D CB -0.409 39.803 40.800 -0.980 0.000 0.971 19 D HN 0.281 nan 8.370 nan 0.000 0.453 20 L N -0.295 120.315 121.223 -1.022 0.000 2.017 20 L HA -0.206 4.184 4.340 0.083 0.000 0.208 20 L C 2.515 179.103 176.870 -0.469 0.000 1.073 20 L CA 1.208 55.586 54.840 -0.770 0.000 0.745 20 L CB -0.536 41.086 42.059 -0.728 0.000 0.894 20 L HN 0.140 nan 8.230 nan 0.000 0.432 21 Y N -0.597 119.557 120.300 -0.243 0.000 2.314 21 Y HA -0.161 4.439 4.550 0.083 0.000 0.293 21 Y C 2.522 178.354 175.900 -0.113 0.000 1.129 21 Y CA 0.453 58.474 58.100 -0.131 0.000 1.201 21 Y CB -0.245 38.157 38.460 -0.097 0.000 0.999 21 Y HN 0.250 nan 8.280 nan 0.000 0.541 22 N N -0.525 118.130 118.700 -0.076 0.000 2.120 22 N HA -0.189 4.601 4.740 0.083 0.000 0.188 22 N C 1.438 176.987 175.510 0.065 0.000 1.024 22 N CA 1.336 54.355 53.050 -0.051 0.000 0.852 22 N CB -0.575 37.830 38.487 -0.137 0.000 1.003 22 N HN 0.373 nan 8.380 nan 0.000 0.424 23 W N 1.870 123.153 121.300 -0.028 0.000 2.358 23 W HA -0.019 4.688 4.660 0.078 0.000 0.303 23 W C 2.299 178.804 176.519 -0.024 0.000 1.208 23 W CA 0.505 57.821 57.345 -0.049 0.000 1.274 23 W CB -1.033 28.354 29.460 -0.121 0.000 1.138 23 W HN 0.193 nan 8.180 nan 0.000 0.515 24 K N 0.363 120.882 120.400 0.198 0.000 2.026 24 K HA -0.173 4.197 4.320 0.083 0.000 0.208 24 K C 1.596 178.266 176.600 0.118 0.000 1.048 24 K CA 1.652 58.026 56.287 0.143 0.000 0.929 24 K CB -0.304 32.290 32.500 0.157 0.000 0.713 24 K HN -0.067 nan 8.250 nan 0.000 0.439 25 N N 0.970 119.737 118.700 0.112 0.000 2.459 25 N HA -0.074 4.716 4.740 0.083 0.000 0.181 25 N C 0.610 176.162 175.510 0.070 0.000 1.046 25 N CA 0.693 53.788 53.050 0.077 0.000 0.904 25 N CB -0.035 38.487 38.487 0.059 0.000 0.964 25 N HN 0.293 nan 8.380 nan 0.000 0.444 26 N N 0.638 119.393 118.700 0.092 0.000 2.235 26 N HA 0.096 4.886 4.740 0.083 0.000 0.209 26 N C -0.608 174.946 175.510 0.073 0.000 1.122 26 N CA 0.115 53.214 53.050 0.082 0.000 0.845 26 N CB 0.545 39.094 38.487 0.103 0.000 1.004 26 N HN 0.203 nan 8.380 nan 0.000 0.499 27 N N 0.863 119.607 118.700 0.072 0.000 2.284 27 N HA 0.383 5.173 4.740 0.083 0.000 0.289 27 N C -2.726 172.814 175.510 0.050 0.000 1.179 27 N CA -0.893 52.191 53.050 0.057 0.000 0.774 27 N CB 2.685 41.209 38.487 0.062 0.000 1.548 27 N HN -0.092 nan 8.380 nan 0.000 0.473 28 P HA 0.095 nan 4.420 nan 0.000 0.274 28 P C 0.038 177.366 177.300 0.048 0.000 1.256 28 P CA -0.267 62.851 63.100 0.031 0.000 0.795 28 P CB 0.307 32.014 31.700 0.011 0.000 1.038 29 S N -0.069 115.660 115.700 0.049 0.000 2.580 29 S HA 0.026 4.545 4.470 0.083 0.000 0.266 29 S C 1.001 175.662 174.600 0.102 0.000 1.354 29 S CA -0.353 57.897 58.200 0.082 0.000 1.008 29 S CB -0.223 63.019 63.200 0.070 0.000 0.898 29 S HN 0.400 nan 8.310 nan 0.000 0.555 30 F N 1.904 121.852 119.950 -0.004 0.000 2.134 30 F HA -0.029 4.554 4.527 0.093 0.000 0.299 30 F C 2.496 178.290 175.800 -0.009 0.000 1.097 30 F CA 1.978 59.972 58.000 -0.010 0.000 1.264 30 F CB -0.847 38.145 39.000 -0.013 0.000 1.001 30 F HN 0.641 nan 8.300 nan 0.000 0.479 31 S N -0.059 115.673 115.700 0.054 0.000 2.368 31 S HA -0.213 4.307 4.470 0.083 0.000 0.225 31 S C 1.931 176.472 174.600 -0.100 0.000 1.030 31 S CA 1.388 59.561 58.200 -0.045 0.000 0.999 31 S CB -0.432 62.791 63.200 0.038 0.000 0.844 31 S HN 0.486 nan 8.310 nan 0.000 0.459 32 E N 0.234 120.402 120.200 -0.053 0.000 2.058 32 E HA -0.151 4.249 4.350 0.083 0.000 0.194 32 E C 0.002 176.550 176.600 -0.086 0.000 0.997 32 E CA 1.129 57.498 56.400 -0.051 0.000 0.801 32 E CB 0.200 29.888 29.700 -0.020 0.000 0.746 32 E HN 0.188 nan 8.360 nan 0.000 0.450 33 D N -2.229 118.099 120.400 -0.120 0.000 2.474 33 D HA 0.081 4.771 4.640 0.083 0.000 0.234 33 D C -2.352 173.832 176.300 -0.194 0.000 1.323 33 D CA -1.298 52.622 54.000 -0.133 0.000 0.915 33 D CB 1.053 41.811 40.800 -0.069 0.000 1.487 33 D HN -0.190 nan 8.370 nan 0.000 0.524 34 P HA 0.032 nan 4.420 nan 0.000 0.220 34 P C 1.485 178.674 177.300 -0.185 0.000 1.148 34 P CA 0.843 63.581 63.100 -0.603 0.000 0.803 34 P CB 0.314 31.460 31.700 -0.923 0.000 0.782 35 G N 0.510 109.234 108.800 -0.126 0.000 2.450 35 G HA2 -0.232 3.778 3.960 0.083 0.000 0.220 35 G HA3 -0.232 3.778 3.960 0.083 0.000 0.220 35 G C 1.557 176.449 174.900 -0.014 0.000 1.130 35 G CA 0.718 45.788 45.100 -0.049 0.000 0.760 35 G HN 0.198 nan 8.290 nan 0.000 0.557 36 K N 0.316 120.708 120.400 -0.014 0.000 1.984 36 K HA 0.125 4.495 4.320 0.083 0.000 0.209 36 K C 2.529 179.138 176.600 0.015 0.000 1.046 36 K CA 0.509 56.796 56.287 -0.000 0.000 0.934 36 K CB -0.886 31.615 32.500 0.002 0.000 0.717 36 K HN 0.324 nan 8.250 nan 0.000 0.438 37 L N 1.226 122.486 121.223 0.062 0.000 2.141 37 L HA -0.140 4.249 4.340 0.083 0.000 0.209 37 L C 2.381 179.288 176.870 0.061 0.000 1.094 37 L CA 1.103 55.986 54.840 0.073 0.000 0.763 37 L CB -0.667 41.486 42.059 0.157 0.000 0.908 37 L HN 0.217 nan 8.230 nan 0.000 0.437 38 T N -0.123 114.506 114.554 0.125 0.000 2.708 38 T HA -0.183 4.217 4.350 0.083 0.000 0.266 38 T C 1.997 176.701 174.700 0.006 0.000 1.037 38 T CA 1.401 63.557 62.100 0.093 0.000 1.146 38 T CB -0.182 68.764 68.868 0.129 0.000 0.865 38 T HN 0.461 nan 8.240 nan 0.000 0.435 39 A N 0.948 123.763 122.820 -0.008 0.000 1.930 39 A HA 0.056 4.426 4.320 0.083 0.000 0.217 39 A C 2.280 179.815 177.584 -0.081 0.000 1.175 39 A CA 1.188 53.204 52.037 -0.035 0.000 0.627 39 A CB -0.801 18.182 19.000 -0.028 0.000 0.815 39 A HN 0.489 nan 8.150 nan 0.000 0.443 40 L N -0.487 120.669 121.223 -0.113 0.000 1.994 40 L HA -0.132 4.258 4.340 0.083 0.000 0.208 40 L C 2.347 179.041 176.870 -0.293 0.000 1.071 40 L CA 1.723 56.425 54.840 -0.231 0.000 0.745 40 L CB -0.243 41.658 42.059 -0.264 0.000 0.892 40 L HN 0.409 nan 8.230 nan 0.000 0.431 41 I N -0.178 120.262 120.570 -0.217 0.000 2.286 41 I HA -0.300 3.920 4.170 0.083 0.000 0.248 41 I C 2.532 178.569 176.117 -0.135 0.000 1.115 41 I CA 1.519 62.696 61.300 -0.205 0.000 1.392 41 I CB -0.358 37.557 38.000 -0.141 0.000 1.065 41 I HN 0.431 nan 8.210 nan 0.000 0.418 42 E N 0.454 120.601 120.200 -0.089 0.000 2.058 42 E HA -0.288 4.112 4.350 0.083 0.000 0.194 42 E C 2.281 178.849 176.600 -0.052 0.000 0.997 42 E CA 1.792 58.162 56.400 -0.051 0.000 0.801 42 E CB -0.028 29.652 29.700 -0.033 0.000 0.746 42 E HN 0.356 nan 8.360 nan 0.000 0.450 43 S N -0.566 115.083 115.700 -0.084 0.000 2.348 43 S HA -0.126 4.394 4.470 0.083 0.000 0.221 43 S C 2.064 176.638 174.600 -0.044 0.000 1.033 43 S CA 1.334 59.497 58.200 -0.062 0.000 1.010 43 S CB -0.287 62.863 63.200 -0.084 0.000 0.891 43 S HN 0.248 nan 8.310 nan 0.000 0.442 44 V N 2.453 122.272 119.914 -0.158 0.000 2.392 44 V HA -0.166 4.003 4.120 0.083 0.000 0.249 44 V C 2.390 178.510 176.094 0.043 0.000 1.059 44 V CA 1.812 64.029 62.300 -0.139 0.000 1.051 44 V CB -0.808 30.675 31.823 -0.565 0.000 0.658 44 V HN 0.484 nan 8.190 nan 0.000 0.455 45 L N -0.461 120.766 121.223 0.007 0.000 2.127 45 L HA -0.203 4.186 4.340 0.083 0.000 0.211 45 L C 2.498 179.417 176.870 0.082 0.000 1.089 45 L CA 1.917 56.795 54.840 0.063 0.000 0.757 45 L CB -0.815 41.270 42.059 0.043 0.000 0.899 45 L HN 0.364 nan 8.230 nan 0.000 0.434 46 T N -1.706 112.890 114.554 0.070 0.000 2.866 46 T HA -0.103 4.296 4.350 0.083 0.000 0.250 46 T C 1.956 176.712 174.700 0.094 0.000 1.033 46 T CA 1.595 63.737 62.100 0.070 0.000 1.145 46 T CB -0.135 68.761 68.868 0.047 0.000 0.866 46 T HN 0.518 nan 8.240 nan 0.000 0.434 47 T N 0.018 114.654 114.554 0.136 0.000 2.821 47 T HA -0.115 4.285 4.350 0.083 0.000 0.267 47 T C 1.537 176.294 174.700 0.095 0.000 1.046 47 T CA 1.256 63.432 62.100 0.127 0.000 1.139 47 T CB -0.469 68.492 68.868 0.155 0.000 0.871 47 T HN 0.416 nan 8.240 nan 0.000 0.454 48 H N 1.251 120.374 119.070 0.087 0.000 2.551 48 H HA 0.376 4.982 4.556 0.084 0.000 0.271 48 H C 0.481 175.750 175.328 -0.098 0.000 0.984 48 H CA -0.229 55.837 56.048 0.029 0.000 1.164 48 H CB -0.231 29.596 29.762 0.109 0.000 1.437 48 H HN 0.447 nan 8.280 nan 0.000 0.550 49 Q N 0.601 120.448 119.800 0.078 0.000 2.426 49 Q HA -0.145 4.245 4.340 0.083 0.000 0.359 49 Q C -2.382 173.606 176.000 -0.020 0.000 1.381 49 Q CA -0.166 55.655 55.803 0.031 0.000 1.060 49 Q CB -1.137 27.605 28.738 0.008 0.000 1.253 49 Q HN 0.410 nan 8.270 nan 0.000 0.363 50 P HA 0.002 nan 4.420 nan 0.000 0.271 50 P C 0.413 177.753 177.300 0.066 0.000 1.218 50 P CA 0.126 63.210 63.100 -0.027 0.000 0.780 50 P CB 0.757 32.511 31.700 0.090 0.000 0.901 51 T N -1.278 113.318 114.554 0.071 0.000 2.732 51 T HA 0.034 4.433 4.350 0.083 0.000 0.287 51 T C 0.912 175.707 174.700 0.158 0.000 0.993 51 T CA -0.415 61.775 62.100 0.151 0.000 0.966 51 T CB 0.073 69.015 68.868 0.123 0.000 1.047 51 T HN 0.481 nan 8.240 nan 0.000 0.527 52 W N 0.807 122.073 121.300 -0.056 0.000 2.335 52 W HA -0.121 4.534 4.660 -0.009 0.000 0.311 52 W C 1.833 178.252 176.519 -0.167 0.000 1.213 52 W CA 1.869 59.045 57.345 -0.281 0.000 1.274 52 W CB -0.382 28.742 29.460 -0.561 0.000 1.148 52 W HN 0.761 nan 8.180 nan 0.000 0.498 53 D N 0.170 120.699 120.400 0.215 0.000 2.117 53 D HA -0.213 4.477 4.640 0.083 0.000 0.197 53 D C 1.571 177.869 176.300 -0.003 0.000 0.987 53 D CA 1.869 55.924 54.000 0.091 0.000 0.829 53 D CB -0.628 40.258 40.800 0.142 0.000 0.961 53 D HN 0.232 nan 8.370 nan 0.000 0.460 54 D N 0.384 120.821 120.400 0.062 0.000 2.123 54 D HA -0.116 4.574 4.640 0.083 0.000 0.196 54 D C 2.265 178.666 176.300 0.169 0.000 0.992 54 D CA 0.533 54.615 54.000 0.137 0.000 0.833 54 D CB -0.505 40.303 40.800 0.013 0.000 0.954 54 D HN 0.221 nan 8.370 nan 0.000 0.455 55 C N 1.024 120.345 119.300 0.035 0.000 2.429 55 C HA -0.102 4.407 4.460 0.083 0.000 0.277 55 C C 2.614 177.531 174.990 -0.120 0.000 1.262 55 C CA 0.386 59.408 59.018 0.007 0.000 1.733 55 C CB -0.613 27.165 27.740 0.063 0.000 2.010 55 C HN 0.365 nan 8.230 nan 0.000 0.483 56 Q N 0.457 120.072 119.800 -0.308 0.000 2.124 56 Q HA -0.219 4.170 4.340 0.083 0.000 0.202 56 Q C 1.988 177.905 176.000 -0.139 0.000 0.977 56 Q CA 1.368 56.984 55.803 -0.312 0.000 0.850 56 Q CB -0.751 27.702 28.738 -0.475 0.000 0.901 56 Q HN 0.767 nan 8.270 nan 0.000 0.429 57 Q N 0.232 119.995 119.800 -0.062 0.000 2.050 57 Q HA -0.086 4.304 4.340 0.083 0.000 0.202 57 Q C 2.165 178.133 176.000 -0.053 0.000 0.980 57 Q CA 0.729 56.525 55.803 -0.011 0.000 0.840 57 Q CB -0.065 28.728 28.738 0.092 0.000 0.898 57 Q HN 0.341 nan 8.270 nan 0.000 0.424 58 L N 0.389 121.590 121.223 -0.036 0.000 1.989 58 L HA -0.241 4.149 4.340 0.083 0.000 0.211 58 L C 2.323 179.124 176.870 -0.115 0.000 1.071 58 L CA 1.364 56.120 54.840 -0.140 0.000 0.749 58 L CB -0.337 41.675 42.059 -0.078 0.000 0.890 58 L HN 0.401 nan 8.230 nan 0.000 0.431 59 L N -0.831 120.335 121.223 -0.095 0.000 2.046 59 L HA -0.156 4.234 4.340 0.083 0.000 0.208 59 L C 2.572 179.388 176.870 -0.090 0.000 1.077 59 L CA 1.369 56.145 54.840 -0.105 0.000 0.747 59 L CB -1.175 40.821 42.059 -0.106 0.000 0.896 59 L HN 0.361 nan 8.230 nan 0.000 0.432 60 G N -1.244 107.509 108.800 -0.079 0.000 2.470 60 G HA2 -0.182 3.828 3.960 0.083 0.000 0.220 60 G HA3 -0.182 3.828 3.960 0.083 0.000 0.220 60 G C 1.549 176.425 174.900 -0.039 0.000 1.121 60 G CA 1.193 46.261 45.100 -0.054 0.000 0.766 60 G HN 0.293 nan 8.290 nan 0.000 0.553 61 T N 0.495 115.014 114.554 -0.059 0.000 3.010 61 T HA 0.165 4.565 4.350 0.083 0.000 0.252 61 T C 2.217 176.908 174.700 -0.016 0.000 1.047 61 T CA 0.255 62.325 62.100 -0.049 0.000 1.140 61 T CB 0.031 68.810 68.868 -0.148 0.000 0.885 61 T HN 0.149 nan 8.240 nan 0.000 0.464 62 L N 0.075 121.277 121.223 -0.035 0.000 2.513 62 L HA 0.382 4.771 4.340 0.083 0.000 0.222 62 L C 0.215 177.082 176.870 -0.004 0.000 1.096 62 L CA 0.365 55.201 54.840 -0.006 0.000 0.857 62 L CB 0.094 42.140 42.059 -0.022 0.000 1.026 62 L HN 0.116 nan 8.230 nan 0.000 0.469 63 L N -0.694 120.507 121.223 -0.037 0.000 2.341 63 L HA 0.415 4.805 4.340 0.083 0.000 0.267 63 L C 0.398 177.259 176.870 -0.016 0.000 1.009 63 L CA -0.730 54.083 54.840 -0.044 0.000 0.819 63 L CB 1.982 43.956 42.059 -0.142 0.000 1.323 63 L HN 0.009 nan 8.230 nan 0.000 0.425 64 T N -1.888 112.671 114.554 0.009 0.000 2.766 64 T HA 0.160 4.560 4.350 0.083 0.000 0.295 64 T C 1.318 176.017 174.700 -0.002 0.000 1.024 64 T CA -0.008 62.100 62.100 0.014 0.000 1.018 64 T CB 1.232 70.118 68.868 0.031 0.000 1.002 64 T HN 0.730 nan 8.240 nan 0.000 0.532 65 G N 0.199 109.002 108.800 0.005 0.000 2.446 65 G HA2 -0.187 3.823 3.960 0.083 0.000 0.217 65 G HA3 -0.187 3.823 3.960 0.083 0.000 0.217 65 G C 1.256 176.158 174.900 0.004 0.000 1.168 65 G CA 0.928 46.029 45.100 0.002 0.000 0.771 65 G HN 0.871 nan 8.290 nan 0.000 0.551 66 E N 0.624 120.833 120.200 0.015 0.000 2.038 66 E HA -0.116 4.284 4.350 0.083 0.000 0.195 66 E C 2.422 179.036 176.600 0.023 0.000 1.000 66 E CA 1.470 57.884 56.400 0.023 0.000 0.803 66 E CB -0.200 29.520 29.700 0.032 0.000 0.750 66 E HN 0.584 nan 8.360 nan 0.000 0.448 67 E N 0.760 120.976 120.200 0.027 0.000 2.058 67 E HA -0.233 4.167 4.350 0.083 0.000 0.194 67 E C 2.086 178.631 176.600 -0.090 0.000 0.997 67 E CA 1.175 57.584 56.400 0.015 0.000 0.801 67 E CB -0.086 29.636 29.700 0.037 0.000 0.746 67 E HN 0.097 nan 8.360 nan 0.000 0.450 68 K N 0.721 121.065 120.400 -0.094 0.000 2.057 68 K HA -0.266 4.104 4.320 0.083 0.000 0.207 68 K C 2.297 178.866 176.600 -0.051 0.000 1.049 68 K CA 1.446 57.672 56.287 -0.102 0.000 0.931 68 K CB 0.052 32.509 32.500 -0.071 0.000 0.714 68 K HN -0.085 nan 8.250 nan 0.000 0.440 69 Q N 0.824 120.613 119.800 -0.018 0.000 2.096 69 Q HA -0.143 4.246 4.340 0.083 0.000 0.204 69 Q C 2.008 178.008 176.000 0.000 0.000 0.982 69 Q CA 1.709 57.516 55.803 0.005 0.000 0.850 69 Q CB -0.151 28.596 28.738 0.015 0.000 0.901 69 Q HN 0.259 nan 8.270 nan 0.000 0.422 70 R N -0.927 119.571 120.500 -0.003 0.000 2.091 70 R HA -0.132 4.258 4.340 0.083 0.000 0.238 70 R C 2.013 178.298 176.300 -0.025 0.000 1.136 70 R CA 1.559 57.661 56.100 0.005 0.000 0.959 70 R CB -0.248 30.077 30.300 0.042 0.000 0.856 70 R HN 0.191 nan 8.270 nan 0.000 0.437 71 V N 1.188 121.060 119.914 -0.070 0.000 2.295 71 V HA -0.242 3.928 4.120 0.083 0.000 0.246 71 V C 2.278 178.309 176.094 -0.105 0.000 1.049 71 V CA 1.702 63.933 62.300 -0.115 0.000 1.024 71 V CB -0.347 31.348 31.823 -0.213 0.000 0.648 71 V HN 0.347 nan 8.190 nan 0.000 0.447 72 L N -0.897 120.304 121.223 -0.038 0.000 2.141 72 L HA -0.139 4.251 4.340 0.083 0.000 0.209 72 L C 2.372 179.202 176.870 -0.067 0.000 1.094 72 L CA 1.155 56.011 54.840 0.027 0.000 0.763 72 L CB -0.509 41.657 42.059 0.179 0.000 0.908 72 L HN 0.301 nan 8.230 nan 0.000 0.437 73 L N -0.544 120.654 121.223 -0.041 0.000 2.056 73 L HA -0.144 4.246 4.340 0.083 0.000 0.207 73 L C 2.715 179.528 176.870 -0.095 0.000 1.078 73 L CA 1.107 55.922 54.840 -0.041 0.000 0.749 73 L CB -0.503 41.549 42.059 -0.011 0.000 0.901 73 L HN 0.300 nan 8.230 nan 0.000 0.433 74 E N 0.252 120.388 120.200 -0.107 0.000 2.150 74 E HA -0.156 4.244 4.350 0.083 0.000 0.193 74 E C 2.211 178.684 176.600 -0.212 0.000 0.985 74 E CA 1.210 57.540 56.400 -0.118 0.000 0.814 74 E CB -0.108 29.545 29.700 -0.078 0.000 0.752 74 E HN 0.425 nan 8.360 nan 0.000 0.466 75 A N 1.365 123.965 122.820 -0.368 0.000 1.902 75 A HA -0.167 4.203 4.320 0.083 0.000 0.217 75 A C 2.185 179.397 177.584 -0.619 0.000 1.181 75 A CA 1.346 52.981 52.037 -0.669 0.000 0.623 75 A CB -0.380 17.792 19.000 -1.379 0.000 0.818 75 A HN 0.103 nan 8.150 nan 0.000 0.443 76 R N -0.612 119.609 120.500 -0.465 0.000 2.148 76 R HA -0.043 4.347 4.340 0.083 0.000 0.223 76 R C 2.198 178.441 176.300 -0.095 0.000 1.088 76 R CA 1.314 57.301 56.100 -0.189 0.000 0.985 76 R CB -0.177 30.110 30.300 -0.021 0.000 0.880 76 R HN 0.556 nan 8.270 nan 0.000 0.451 77 K N 0.577 120.913 120.400 -0.106 0.000 2.365 77 K HA -0.012 4.358 4.320 0.083 0.000 0.199 77 K C 1.350 177.913 176.600 -0.062 0.000 1.045 77 K CA 1.024 57.274 56.287 -0.061 0.000 0.962 77 K CB 0.166 32.634 32.500 -0.054 0.000 0.759 77 K HN 0.132 nan 8.250 nan 0.000 0.469 78 A N 0.822 123.583 122.820 -0.098 0.000 2.275 78 A HA 0.164 4.534 4.320 0.083 0.000 0.212 78 A C 0.392 177.949 177.584 -0.045 0.000 1.201 78 A CA -0.273 51.719 52.037 -0.075 0.000 0.843 78 A CB 0.227 19.165 19.000 -0.102 0.000 0.873 78 A HN 0.057 nan 8.150 nan 0.000 0.492 79 V N 1.347 121.243 119.914 -0.030 0.000 2.763 79 V HA 0.115 4.285 4.120 0.083 0.000 0.306 79 V C 0.561 176.667 176.094 0.019 0.000 1.059 79 V CA 0.374 62.685 62.300 0.019 0.000 1.138 79 V CB 0.453 32.313 31.823 0.063 0.000 0.940 79 V HN 0.527 nan 8.190 nan 0.000 0.489 80 R N 2.260 122.776 120.500 0.026 0.000 2.740 80 R HA 0.607 4.997 4.340 0.083 0.000 0.282 80 R C 0.287 176.602 176.300 0.026 0.000 0.969 80 R CA -0.484 55.627 56.100 0.019 0.000 0.918 80 R CB 2.028 32.334 30.300 0.009 0.000 1.175 80 R HN 0.865 nan 8.270 nan 0.000 0.464 81 G N 0.307 109.120 108.800 0.021 0.000 2.563 81 G HA2 -0.024 3.986 3.960 0.083 0.000 0.283 81 G HA3 -0.024 3.986 3.960 0.083 0.000 0.283 81 G C 0.569 175.478 174.900 0.014 0.000 1.309 81 G CA -0.568 44.546 45.100 0.022 0.000 1.022 81 G HN 0.756 nan 8.290 nan 0.000 0.501 82 N N -0.604 118.103 118.700 0.013 0.000 2.609 82 N HA -0.058 4.732 4.740 0.083 0.000 0.190 82 N C 0.787 176.299 175.510 0.004 0.000 1.157 82 N CA 1.310 54.364 53.050 0.006 0.000 0.918 82 N CB 0.156 38.646 38.487 0.006 0.000 0.978 82 N HN 0.490 nan 8.380 nan 0.000 0.448 83 D N -2.040 118.364 120.400 0.006 0.000 2.363 83 D HA 0.199 4.889 4.640 0.083 0.000 0.214 83 D C 1.187 177.488 176.300 0.003 0.000 1.093 83 D CA -0.017 53.986 54.000 0.004 0.000 0.837 83 D CB -0.491 40.312 40.800 0.006 0.000 0.948 83 D HN 0.230 nan 8.370 nan 0.000 0.507 84 G N 0.503 109.305 108.800 0.003 0.000 2.155 84 G HA2 -0.342 3.668 3.960 0.083 0.000 0.257 84 G HA3 -0.342 3.668 3.960 0.083 0.000 0.257 84 G C 0.197 175.098 174.900 0.002 0.000 0.983 84 G CA 0.157 45.258 45.100 0.002 0.000 0.676 84 G HN 0.490 nan 8.290 nan 0.000 0.528 85 R N 0.134 120.636 120.500 0.005 0.000 2.787 85 R HA 0.562 4.952 4.340 0.083 0.000 0.271 85 R C -2.585 173.719 176.300 0.007 0.000 0.993 85 R CA -2.212 53.891 56.100 0.004 0.000 0.993 85 R CB 1.071 31.374 30.300 0.005 0.000 1.155 85 R HN 0.015 nan 8.270 nan 0.000 0.486 86 P HA -0.043 nan 4.420 nan 0.000 0.267 86 P C -0.648 176.659 177.300 0.012 0.000 1.200 86 P CA 0.260 63.364 63.100 0.006 0.000 0.772 86 P CB 0.712 32.413 31.700 0.002 0.000 0.855 87 T N 1.477 116.041 114.554 0.017 0.000 2.912 87 T HA 0.346 4.746 4.350 0.083 0.000 0.299 87 T C -0.097 174.619 174.700 0.028 0.000 1.052 87 T CA -0.347 61.768 62.100 0.024 0.000 0.996 87 T CB 0.973 69.860 68.868 0.032 0.000 1.070 87 T HN 0.162 nan 8.240 nan 0.000 0.465 88 Q N 2.625 122.441 119.800 0.027 0.000 2.189 88 Q HA 0.447 4.836 4.340 0.083 0.000 0.223 88 Q C 0.070 176.091 176.000 0.035 0.000 0.828 88 Q CA -0.126 55.695 55.803 0.030 0.000 0.967 88 Q CB 0.418 29.169 28.738 0.022 0.000 1.139 88 Q HN 0.611 nan 8.270 nan 0.000 0.497 89 L N 2.879 124.123 121.223 0.036 0.000 2.700 89 L HA -0.031 4.358 4.340 0.083 0.000 0.272 89 L C -1.431 175.468 176.870 0.049 0.000 1.176 89 L CA -0.868 53.994 54.840 0.038 0.000 0.961 89 L CB 0.327 42.409 42.059 0.038 0.000 1.249 89 L HN 0.043 nan 8.230 nan 0.000 0.487 90 P HA -0.243 nan 4.420 nan 0.000 0.216 90 P C 1.067 178.405 177.300 0.062 0.000 1.157 90 P CA 1.970 65.102 63.100 0.053 0.000 0.880 90 P CB -0.032 31.692 31.700 0.040 0.000 0.791 91 N N -0.464 118.269 118.700 0.054 0.000 2.104 91 N HA -0.200 4.590 4.740 0.083 0.000 0.190 91 N C 1.600 177.161 175.510 0.085 0.000 1.024 91 N CA 1.280 54.367 53.050 0.060 0.000 0.853 91 N CB -0.933 37.582 38.487 0.048 0.000 1.008 91 N HN 0.221 nan 8.380 nan 0.000 0.424 92 E N 0.210 120.460 120.200 0.083 0.000 2.072 92 E HA -0.073 4.326 4.350 0.083 0.000 0.190 92 E C 2.089 178.769 176.600 0.133 0.000 0.982 92 E CA 0.985 57.446 56.400 0.101 0.000 0.803 92 E CB 0.045 29.791 29.700 0.076 0.000 0.755 92 E HN 0.224 nan 8.360 nan 0.000 0.453 93 V N 2.142 122.129 119.914 0.122 0.000 2.295 93 V HA -0.234 3.936 4.120 0.083 0.000 0.246 93 V C 1.717 177.939 176.094 0.213 0.000 1.049 93 V CA 1.899 64.291 62.300 0.153 0.000 1.024 93 V CB -0.402 31.492 31.823 0.119 0.000 0.648 93 V HN 0.182 nan 8.190 nan 0.000 0.447 94 D N 0.318 120.818 120.400 0.168 0.000 2.178 94 D HA -0.076 4.614 4.640 0.083 0.000 0.202 94 D C 2.161 178.573 176.300 0.186 0.000 0.974 94 D CA 1.511 55.606 54.000 0.159 0.000 0.841 94 D CB -0.138 40.715 40.800 0.087 0.000 0.953 94 D HN 0.459 nan 8.370 nan 0.000 0.478 95 A N 0.636 123.580 122.820 0.207 0.000 1.968 95 A HA 0.125 4.495 4.320 0.083 0.000 0.217 95 A C 2.212 180.071 177.584 0.460 0.000 1.169 95 A CA 1.633 53.832 52.037 0.270 0.000 0.638 95 A CB -0.214 18.934 19.000 0.247 0.000 0.812 95 A HN 0.223 nan 8.150 nan 0.000 0.446 96 A N -2.415 120.660 122.820 0.425 0.000 1.943 96 A HA 0.412 4.782 4.320 0.083 0.000 0.213 96 A C 0.661 178.658 177.584 0.688 0.000 1.181 96 A CA 0.726 53.058 52.037 0.493 0.000 0.653 96 A CB -0.064 19.133 19.000 0.328 0.000 0.833 96 A HN 0.559 nan 8.150 nan 0.000 0.451 97 F N 0.846 121.062 119.950 0.444 0.000 2.710 97 F HA 0.388 4.960 4.527 0.075 0.000 0.345 97 F C -2.847 173.210 175.800 0.428 0.000 1.362 97 F CA -2.763 55.552 58.000 0.524 0.000 1.175 97 F CB 1.480 40.648 39.000 0.280 0.000 1.561 97 F HN -0.050 nan 8.300 nan 0.000 0.593 98 P HA 0.126 nan 4.420 nan 0.000 0.271 98 P C 0.731 178.157 177.300 0.210 0.000 1.216 98 P CA 0.100 63.251 63.100 0.084 0.000 0.776 98 P CB 1.216 32.722 31.700 -0.323 0.000 0.881 99 L N 0.297 121.634 121.223 0.191 0.000 2.446 99 L HA 0.106 4.496 4.340 0.083 0.000 0.219 99 L C 0.998 178.033 176.870 0.276 0.000 1.116 99 L CA 0.775 55.776 54.840 0.268 0.000 0.844 99 L CB -0.090 42.085 42.059 0.193 0.000 0.970 99 L HN 0.362 nan 8.230 nan 0.000 0.457 100 E N 0.295 120.506 120.200 0.019 0.000 2.277 100 E HA 0.244 4.644 4.350 0.083 0.000 0.266 100 E C -0.670 175.412 176.600 -0.864 0.000 0.901 100 E CA -0.898 55.400 56.400 -0.171 0.000 0.782 100 E CB 1.692 31.301 29.700 -0.153 0.000 1.228 100 E HN -0.037 nan 8.360 nan 0.000 0.424 101 R N 2.507 122.310 120.500 -1.161 0.000 2.488 101 R HA 0.038 4.427 4.340 0.083 0.000 0.317 101 R C -1.988 173.568 176.300 -1.240 0.000 0.941 101 R CA -0.557 54.511 56.100 -1.720 0.000 1.076 101 R CB -0.137 29.664 30.300 -0.831 0.000 0.917 101 R HN 0.182 nan 8.270 nan 0.000 0.407 102 P HA 0.103 nan 4.420 nan 0.000 0.279 102 P C -0.852 175.921 177.300 -0.878 0.000 1.276 102 P CA -0.406 61.929 63.100 -1.274 0.000 0.801 102 P CB 0.608 30.984 31.700 -2.207 0.000 1.127 103 D N -1.124 118.933 120.400 -0.572 0.000 2.561 103 D HA 0.018 4.708 4.640 0.083 0.000 0.232 103 D C -0.607 175.647 176.300 -0.076 0.000 1.198 103 D CA -0.412 53.421 54.000 -0.279 0.000 0.826 103 D CB -0.560 40.135 40.800 -0.176 0.000 0.992 103 D HN 0.151 nan 8.370 nan 0.000 0.490 104 W N 1.780 122.944 121.300 -0.228 0.000 2.469 104 W HA 0.221 4.945 4.660 0.107 0.000 0.321 104 W C 0.583 177.031 176.519 -0.119 0.000 1.415 104 W CA -0.844 56.412 57.345 -0.149 0.000 1.308 104 W CB -0.126 29.265 29.460 -0.116 0.000 1.368 104 W HN 0.006 nan 8.180 nan 0.000 0.546 105 D N 3.895 124.352 120.400 0.094 0.000 2.359 105 D HA 0.010 4.700 4.640 0.083 0.000 0.230 105 D C 0.832 177.104 176.300 -0.046 0.000 1.118 105 D CA -0.555 53.398 54.000 -0.080 0.000 0.844 105 D CB 0.616 41.355 40.800 -0.102 0.000 1.059 105 D HN 0.375 nan 8.370 nan 0.000 0.493 106 Y N 1.508 121.843 120.300 0.060 0.000 2.574 106 Y HA -0.042 4.556 4.550 0.080 0.000 0.294 106 Y C 1.883 177.809 175.900 0.043 0.000 1.142 106 Y CA 1.018 59.152 58.100 0.056 0.000 1.314 106 Y CB -1.058 37.443 38.460 0.068 0.000 0.991 106 Y HN 0.267 nan 8.280 nan 0.000 0.555 107 T N -2.299 112.228 114.554 -0.046 0.000 3.113 107 T HA 0.079 4.479 4.350 0.083 0.000 0.256 107 T C 0.723 175.438 174.700 0.025 0.000 1.131 107 T CA 0.345 62.462 62.100 0.028 0.000 1.074 107 T CB -0.897 67.935 68.868 -0.059 0.000 0.944 107 T HN 0.461 nan 8.240 nan 0.000 0.516 108 T N -1.511 113.052 114.554 0.015 0.000 2.888 108 T HA 0.408 4.808 4.350 0.083 0.000 0.284 108 T C 0.864 175.579 174.700 0.026 0.000 1.017 108 T CA -0.879 61.230 62.100 0.015 0.000 1.022 108 T CB 2.233 71.102 68.868 0.001 0.000 1.013 108 T HN 0.105 nan 8.240 nan 0.000 0.465 109 Q N 0.736 120.545 119.800 0.015 0.000 2.124 109 Q HA -0.142 4.248 4.340 0.083 0.000 0.202 109 Q C 2.244 178.236 176.000 -0.014 0.000 0.977 109 Q CA 1.373 57.179 55.803 0.004 0.000 0.850 109 Q CB -0.003 28.734 28.738 -0.001 0.000 0.901 109 Q HN 0.694 nan 8.270 nan 0.000 0.429 110 R N -0.903 119.592 120.500 -0.007 0.000 2.075 110 R HA -0.084 4.306 4.340 0.083 0.000 0.232 110 R C 2.343 178.633 176.300 -0.017 0.000 1.126 110 R CA 1.173 57.268 56.100 -0.009 0.000 0.963 110 R CB -0.468 29.851 30.300 0.032 0.000 0.858 110 R HN 0.347 nan 8.270 nan 0.000 0.435 111 G N 0.747 109.546 108.800 -0.002 0.000 2.402 111 G HA2 -0.241 3.769 3.960 0.083 0.000 0.216 111 G HA3 -0.241 3.769 3.960 0.083 0.000 0.216 111 G C 1.425 176.296 174.900 -0.049 0.000 1.162 111 G CA 0.275 45.361 45.100 -0.024 0.000 0.777 111 G HN 0.203 nan 8.290 nan 0.000 0.539 112 R N 0.133 120.640 120.500 0.011 0.000 2.083 112 R HA -0.106 4.284 4.340 0.083 0.000 0.237 112 R C 2.499 178.767 176.300 -0.052 0.000 1.137 112 R CA 1.587 57.700 56.100 0.022 0.000 0.951 112 R CB -0.277 30.046 30.300 0.039 0.000 0.851 112 R HN 0.256 nan 8.270 nan 0.000 0.434 113 N N -0.278 118.363 118.700 -0.098 0.000 2.166 113 N HA -0.151 4.639 4.740 0.083 0.000 0.186 113 N C 1.611 176.959 175.510 -0.271 0.000 1.019 113 N CA 1.109 54.064 53.050 -0.159 0.000 0.856 113 N CB -0.390 37.993 38.487 -0.173 0.000 0.993 113 N HN 0.320 nan 8.380 nan 0.000 0.426 114 H N 0.183 118.988 119.070 -0.441 0.000 2.423 114 H HA 0.048 4.655 4.556 0.085 0.000 0.297 114 H C 2.045 176.927 175.328 -0.743 0.000 1.075 114 H CA 0.747 56.309 56.048 -0.810 0.000 1.342 114 H CB -0.020 28.708 29.762 -1.724 0.000 1.395 114 H HN 0.195 nan 8.280 nan 0.000 0.530 115 L N -0.286 120.738 121.223 -0.332 0.000 2.072 115 L HA -0.131 4.258 4.340 0.083 0.000 0.205 115 L C 2.627 179.554 176.870 0.094 0.000 1.079 115 L CA 0.455 55.293 54.840 -0.003 0.000 0.752 115 L CB -0.181 41.947 42.059 0.114 0.000 0.906 115 L HN 0.044 nan 8.230 nan 0.000 0.436 116 V N -0.086 119.839 119.914 0.019 0.000 2.343 116 V HA -0.299 3.871 4.120 0.083 0.000 0.247 116 V C 2.349 178.479 176.094 0.060 0.000 1.051 116 V CA 1.665 63.989 62.300 0.041 0.000 1.036 116 V CB -0.363 31.461 31.823 0.003 0.000 0.654 116 V HN 0.329 nan 8.190 nan 0.000 0.451 117 L N -0.705 120.534 121.223 0.026 0.000 2.056 117 L HA -0.166 4.224 4.340 0.083 0.000 0.207 117 L C 2.265 179.254 176.870 0.197 0.000 1.078 117 L CA 2.027 56.907 54.840 0.066 0.000 0.749 117 L CB -0.958 41.103 42.059 0.004 0.000 0.901 117 L HN 0.449 nan 8.230 nan 0.000 0.433 118 Y N 0.471 120.864 120.300 0.155 0.000 2.165 118 Y HA -0.269 4.323 4.550 0.070 0.000 0.286 118 Y C 2.661 178.744 175.900 0.306 0.000 1.155 118 Y CA 2.012 60.306 58.100 0.323 0.000 1.164 118 Y CB -0.126 38.581 38.460 0.411 0.000 0.978 118 Y HN 0.163 nan 8.280 nan 0.000 0.513 119 R N -0.276 120.385 120.500 0.268 0.000 2.075 119 R HA -0.176 4.214 4.340 0.083 0.000 0.232 119 R C 2.286 178.627 176.300 0.069 0.000 1.126 119 R CA 1.766 57.958 56.100 0.153 0.000 0.963 119 R CB -0.400 29.995 30.300 0.158 0.000 0.858 119 R HN 0.496 nan 8.270 nan 0.000 0.435 120 Q N 0.596 120.437 119.800 0.069 0.000 2.084 120 Q HA -0.137 4.252 4.340 0.083 0.000 0.202 120 Q C 2.214 178.218 176.000 0.007 0.000 0.978 120 Q CA 1.313 57.136 55.803 0.033 0.000 0.844 120 Q CB -0.138 28.619 28.738 0.031 0.000 0.898 120 Q HN 0.333 nan 8.270 nan 0.000 0.426 121 L N 0.312 121.550 121.223 0.025 0.000 2.093 121 L HA -0.176 4.214 4.340 0.083 0.000 0.208 121 L C 2.362 179.133 176.870 -0.164 0.000 1.085 121 L CA 0.699 55.502 54.840 -0.062 0.000 0.755 121 L CB -0.326 41.738 42.059 0.009 0.000 0.904 121 L HN 0.289 nan 8.230 nan 0.000 0.435 122 L N -0.423 120.773 121.223 -0.046 0.000 2.046 122 L HA -0.247 4.143 4.340 0.083 0.000 0.208 122 L C 2.515 179.338 176.870 -0.078 0.000 1.077 122 L CA 1.185 55.991 54.840 -0.057 0.000 0.747 122 L CB -0.047 41.997 42.059 -0.025 0.000 0.896 122 L HN 0.244 nan 8.230 nan 0.000 0.432 123 L N 0.043 121.239 121.223 -0.046 0.000 2.056 123 L HA -0.103 4.287 4.340 0.083 0.000 0.207 123 L C 2.582 179.427 176.870 -0.041 0.000 1.078 123 L CA 2.034 56.854 54.840 -0.034 0.000 0.749 123 L CB -0.845 41.205 42.059 -0.015 0.000 0.901 123 L HN 0.221 nan 8.230 nan 0.000 0.433 124 A N -0.246 122.539 122.820 -0.057 0.000 1.940 124 A HA 0.071 4.441 4.320 0.083 0.000 0.219 124 A C 1.675 179.213 177.584 -0.077 0.000 1.176 124 A CA 1.067 53.068 52.037 -0.060 0.000 0.631 124 A CB -1.705 17.254 19.000 -0.068 0.000 0.814 124 A HN 0.520 nan 8.150 nan 0.000 0.446 128 N N 1.788 120.501 118.700 0.022 0.000 2.142 128 N HA -0.060 4.730 4.740 0.083 0.000 0.186 128 N C 1.630 177.163 175.510 0.040 0.000 1.023 128 N CA 1.703 54.760 53.050 0.012 0.000 0.852 128 N CB -0.269 38.208 38.487 -0.016 0.000 0.998 128 N HN 0.334 nan 8.380 nan 0.000 0.424 129 A N 0.572 123.442 122.820 0.082 0.000 1.972 129 A HA -0.001 4.369 4.320 0.083 0.000 0.219 129 A C 2.347 180.033 177.584 0.170 0.000 1.169 129 A CA 1.834 53.959 52.037 0.146 0.000 0.635 129 A CB -1.130 17.989 19.000 0.198 0.000 0.810 129 A HN 0.364 nan 8.150 nan 0.000 0.446 130 G N -0.571 108.326 108.800 0.161 0.000 2.422 130 G HA2 -0.061 3.949 3.960 0.083 0.000 0.218 130 G HA3 -0.061 3.949 3.960 0.083 0.000 0.218 130 G C 1.180 176.036 174.900 -0.074 0.000 1.140 130 G CA 0.317 45.380 45.100 -0.062 0.000 0.775 130 G HN 0.545 nan 8.290 nan 0.000 0.545 131 R N 0.000 120.487 120.500 -0.021 0.000 2.786 131 R HA 0.000 4.390 4.340 0.083 0.000 0.208 131 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 131 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535