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 3bp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG 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 0.000 176.823 177.300 -0.795 0.000 1.155 1 P CA 0.000 62.336 63.100 -1.274 0.000 0.800 1 P CB 0.000 30.478 31.700 -2.036 0.000 0.726 2 L N 1.654 122.661 121.223 -0.360 0.000 2.346 2 L HA 0.894 5.232 4.340 -0.003 0.000 0.274 2 L C 0.167 177.096 176.870 0.097 0.000 1.007 2 L CA -0.627 54.145 54.840 -0.112 0.000 0.818 2 L CB 2.051 44.015 42.059 -0.159 0.000 1.284 2 L HN 0.555 nan 8.230 nan 0.000 0.424 3 R N 1.268 121.867 120.500 0.166 0.000 2.709 3 R HA 0.698 5.036 4.340 -0.003 0.000 0.270 3 R C -1.494 174.867 176.300 0.102 0.000 1.038 3 R CA -0.982 55.208 56.100 0.150 0.000 0.872 3 R CB 0.981 31.406 30.300 0.208 0.000 1.259 3 R HN 0.380 nan 8.270 nan 0.000 0.473 4 L N 1.146 122.410 121.223 0.069 0.000 2.416 4 L HA 0.696 5.034 4.340 -0.003 0.000 0.272 4 L C 0.983 177.866 176.870 0.023 0.000 1.161 4 L CA 0.540 55.410 54.840 0.051 0.000 0.845 4 L CB -0.178 41.906 42.059 0.041 0.000 1.119 4 L HN 0.896 nan 8.230 nan 0.000 0.464 5 G N 1.162 109.973 108.800 0.019 0.000 2.510 5 G HA2 0.462 4.420 3.960 -0.003 0.000 0.280 5 G HA3 0.462 4.420 3.960 -0.003 0.000 0.280 5 G C 1.147 176.038 174.900 -0.015 0.000 1.386 5 G CA 0.226 45.320 45.100 -0.009 0.000 1.047 5 G HN 1.502 nan 8.290 nan 0.000 0.527 6 G N -0.526 108.259 108.800 -0.025 0.000 2.509 6 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.218 6 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.218 6 G C 1.055 175.949 174.900 -0.010 0.000 1.124 6 G CA 1.269 46.356 45.100 -0.022 0.000 0.776 6 G HN 0.731 nan 8.290 nan 0.000 0.547 7 N N -1.900 116.799 118.700 -0.002 0.000 2.194 7 N HA 0.308 5.046 4.740 -0.003 0.000 0.231 7 N C 0.786 176.304 175.510 0.013 0.000 1.247 7 N CA 0.295 53.348 53.050 0.005 0.000 0.884 7 N CB 0.189 38.680 38.487 0.006 0.000 1.146 7 N HN 0.305 nan 8.380 nan 0.000 0.516 8 G N -0.834 107.975 108.800 0.016 0.000 2.462 8 G HA2 0.183 4.141 3.960 -0.003 0.000 0.283 8 G HA3 0.183 4.141 3.960 -0.003 0.000 0.283 8 G C -0.480 174.442 174.900 0.037 0.000 1.043 8 G CA 0.172 45.288 45.100 0.025 0.000 1.300 8 G HN 0.910 nan 8.290 nan 0.000 0.518 9 Q N 1.284 121.114 119.800 0.050 0.000 2.295 9 Q HA 0.764 5.102 4.340 -0.003 0.000 0.259 9 Q C 0.110 176.173 176.000 0.105 0.000 0.966 9 Q CA -0.554 55.292 55.803 0.071 0.000 0.763 9 Q CB 1.467 30.245 28.738 0.066 0.000 1.283 9 Q HN 1.824 nan 8.270 nan 0.000 0.445 10 L N 2.638 123.936 121.223 0.124 0.000 2.810 10 L HA 0.030 4.368 4.340 -0.003 0.000 0.279 10 L C 0.718 177.723 176.870 0.226 0.000 1.144 10 L CA 1.358 56.294 54.840 0.159 0.000 0.998 10 L CB 0.058 42.227 42.059 0.182 0.000 1.342 10 L HN 0.842 nan 8.230 nan 0.000 0.473 11 Q N 4.387 124.293 119.800 0.177 0.000 2.445 11 Q HA 0.406 4.744 4.340 -0.003 0.000 0.281 11 Q C -1.655 174.459 176.000 0.191 0.000 1.101 11 Q CA -0.958 54.973 55.803 0.213 0.000 0.833 11 Q CB 1.780 30.619 28.738 0.167 0.000 1.416 11 Q HN 0.516 nan 8.270 nan 0.000 0.451 12 Y N 0.766 121.129 120.300 0.104 0.000 2.409 12 Y HA 0.623 5.170 4.550 -0.004 0.000 0.343 12 Y C -1.888 174.141 175.900 0.215 0.000 0.973 12 Y CA -0.746 57.368 58.100 0.024 0.000 1.064 12 Y CB 1.543 39.971 38.460 -0.055 0.000 1.207 12 Y HN 0.821 nan 8.280 nan 0.000 0.452 13 W N 7.298 128.029 121.300 -0.949 0.000 3.274 13 W HA 0.750 5.407 4.660 -0.005 0.000 0.327 13 W C -3.418 172.574 176.519 -0.878 0.000 1.172 13 W CA -2.573 54.362 57.345 -0.684 0.000 1.217 13 W CB 0.841 30.130 29.460 -0.286 0.000 1.376 13 W HN 0.405 nan 8.180 nan 0.000 0.507 14 P HA 0.073 nan 4.420 nan 0.000 0.268 14 P C -0.355 176.674 177.300 -0.452 0.000 1.208 14 P CA 0.367 63.215 63.100 -0.420 0.000 0.777 14 P CB 0.447 32.130 31.700 -0.028 0.000 0.875 15 F N 0.192 119.939 119.950 -0.338 0.000 2.595 15 F HA -0.018 4.505 4.527 -0.006 0.000 0.359 15 F C 1.611 177.331 175.800 -0.133 0.000 1.147 15 F CA 0.155 58.001 58.000 -0.257 0.000 1.341 15 F CB 0.286 39.162 39.000 -0.206 0.000 1.104 15 F HN 0.226 nan 8.300 nan 0.000 0.603 16 S N 1.686 117.475 115.700 0.148 0.000 2.523 16 S HA 0.089 4.557 4.470 -0.003 0.000 0.275 16 S C 1.165 175.722 174.600 -0.071 0.000 1.281 16 S CA -0.344 57.893 58.200 0.062 0.000 1.050 16 S CB 1.364 64.611 63.200 0.077 0.000 0.937 16 S HN 0.805 nan 8.310 nan 0.000 0.492 17 S N 4.036 119.705 115.700 -0.051 0.000 2.402 17 S HA -0.155 4.313 4.470 -0.003 0.000 0.233 17 S C 1.843 176.344 174.600 -0.164 0.000 1.030 17 S CA 1.691 59.815 58.200 -0.127 0.000 1.003 17 S CB -1.122 62.113 63.200 0.058 0.000 0.813 17 S HN 0.730 nan 8.310 nan 0.000 0.477 18 S N 1.741 117.388 115.700 -0.088 0.000 2.383 18 S HA -0.101 4.367 4.470 -0.003 0.000 0.229 18 S C 1.575 175.988 174.600 -0.311 0.000 1.030 18 S CA 1.388 59.525 58.200 -0.105 0.000 1.002 18 S CB -0.579 62.574 63.200 -0.078 0.000 0.829 18 S HN 0.613 nan 8.310 nan 0.000 0.467 19 D N 1.290 121.389 120.400 -0.501 0.000 2.123 19 D HA 0.025 4.663 4.640 -0.003 0.000 0.200 19 D C 1.919 177.396 176.300 -1.371 0.000 0.976 19 D CA 0.716 54.090 54.000 -1.043 0.000 0.831 19 D CB -0.308 39.851 40.800 -1.069 0.000 0.974 19 D HN 0.304 nan 8.370 nan 0.000 0.469 20 L N -0.394 120.271 121.223 -0.931 0.000 2.131 20 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 20 L C 2.204 178.796 176.870 -0.462 0.000 1.092 20 L CA 1.073 55.515 54.840 -0.663 0.000 0.759 20 L CB -0.406 41.237 42.059 -0.692 0.000 0.903 20 L HN 0.126 nan 8.230 nan 0.000 0.435 21 Y N -1.204 118.972 120.300 -0.207 0.000 2.448 21 Y HA -0.018 4.531 4.550 -0.003 0.000 0.289 21 Y C 2.421 178.262 175.900 -0.099 0.000 1.114 21 Y CA -0.017 58.018 58.100 -0.108 0.000 1.235 21 Y CB -0.086 38.323 38.460 -0.085 0.000 1.045 21 Y HN 0.166 nan 8.280 nan 0.000 0.554 22 N N -0.269 118.383 118.700 -0.081 0.000 2.120 22 N HA -0.188 4.550 4.740 -0.003 0.000 0.188 22 N C 1.431 176.968 175.510 0.046 0.000 1.024 22 N CA 1.347 54.353 53.050 -0.073 0.000 0.852 22 N CB -0.547 37.824 38.487 -0.192 0.000 1.003 22 N HN 0.352 nan 8.380 nan 0.000 0.424 23 W N 1.766 123.037 121.300 -0.049 0.000 2.335 23 W HA -0.069 4.597 4.660 0.010 0.000 0.311 23 W C 2.372 178.874 176.519 -0.029 0.000 1.213 23 W CA 0.648 57.954 57.345 -0.065 0.000 1.274 23 W CB -1.106 28.268 29.460 -0.143 0.000 1.148 23 W HN 0.184 nan 8.180 nan 0.000 0.498 24 K N 0.402 120.924 120.400 0.202 0.000 2.009 24 K HA -0.177 4.141 4.320 -0.003 0.000 0.210 24 K C 1.596 178.268 176.600 0.120 0.000 1.049 24 K CA 1.835 58.210 56.287 0.147 0.000 0.929 24 K CB -0.329 32.272 32.500 0.167 0.000 0.714 24 K HN -0.080 nan 8.250 nan 0.000 0.440 25 N N 0.646 119.414 118.700 0.112 0.000 2.457 25 N HA -0.067 4.671 4.740 -0.003 0.000 0.180 25 N C 0.600 176.152 175.510 0.069 0.000 1.050 25 N CA 0.680 53.776 53.050 0.077 0.000 0.906 25 N CB 0.000 38.523 38.487 0.060 0.000 0.968 25 N HN 0.304 nan 8.380 nan 0.000 0.445 26 N N 0.424 119.176 118.700 0.088 0.000 2.236 26 N HA 0.091 4.829 4.740 -0.003 0.000 0.196 26 N C -0.445 175.106 175.510 0.070 0.000 1.114 26 N CA 0.093 53.190 53.050 0.077 0.000 0.859 26 N CB 0.661 39.205 38.487 0.095 0.000 0.982 26 N HN 0.242 nan 8.380 nan 0.000 0.493 27 N N 1.213 119.957 118.700 0.074 0.000 2.328 27 N HA 0.377 5.115 4.740 -0.003 0.000 0.299 27 N C -2.619 172.921 175.510 0.049 0.000 1.179 27 N CA -1.001 52.082 53.050 0.055 0.000 0.793 27 N CB 2.408 40.929 38.487 0.057 0.000 1.366 27 N HN -0.052 nan 8.380 nan 0.000 0.493 28 P HA 0.042 nan 4.420 nan 0.000 0.274 28 P C 0.057 177.385 177.300 0.046 0.000 1.246 28 P CA -0.206 62.911 63.100 0.029 0.000 0.795 28 P CB 0.402 32.105 31.700 0.007 0.000 1.006 29 S N 0.486 116.216 115.700 0.051 0.000 2.572 29 S HA -0.049 4.419 4.470 -0.003 0.000 0.267 29 S C 1.095 175.760 174.600 0.108 0.000 1.361 29 S CA -0.318 57.933 58.200 0.086 0.000 1.009 29 S CB -0.289 62.955 63.200 0.073 0.000 0.888 29 S HN 0.403 nan 8.310 nan 0.000 0.553 30 F N 1.752 121.700 119.950 -0.004 0.000 2.126 30 F HA -0.074 4.448 4.527 -0.009 0.000 0.299 30 F C 2.490 178.284 175.800 -0.010 0.000 1.096 30 F CA 1.985 59.978 58.000 -0.011 0.000 1.255 30 F CB -0.931 38.060 39.000 -0.013 0.000 0.997 30 F HN 0.664 nan 8.300 nan 0.000 0.479 31 S N 0.153 115.877 115.700 0.040 0.000 2.343 31 S HA -0.195 4.273 4.470 -0.003 0.000 0.212 31 S C 1.751 176.287 174.600 -0.105 0.000 1.033 31 S CA 1.132 59.305 58.200 -0.045 0.000 1.004 31 S CB -0.516 62.704 63.200 0.035 0.000 0.977 31 S HN 0.379 nan 8.310 nan 0.000 0.427 32 E N 0.590 120.759 120.200 -0.051 0.000 2.434 32 E HA -0.261 4.087 4.350 -0.003 0.000 0.245 32 E C 0.392 176.937 176.600 -0.090 0.000 1.097 32 E CA 1.903 58.271 56.400 -0.054 0.000 1.123 32 E CB -0.228 29.456 29.700 -0.027 0.000 0.977 32 E HN 0.427 nan 8.360 nan 0.000 0.480 33 D N -2.033 118.289 120.400 -0.131 0.000 2.826 33 D HA 0.084 4.722 4.640 -0.003 0.000 0.239 33 D C -2.206 173.958 176.300 -0.228 0.000 1.329 33 D CA -1.179 52.733 54.000 -0.147 0.000 0.854 33 D CB 0.728 41.478 40.800 -0.083 0.000 1.494 33 D HN -0.165 nan 8.370 nan 0.000 0.540 34 P HA -0.040 nan 4.420 nan 0.000 0.221 34 P C 1.448 178.575 177.300 -0.289 0.000 1.145 34 P CA 0.804 63.484 63.100 -0.699 0.000 0.795 34 P CB 0.253 31.383 31.700 -0.950 0.000 0.775 35 G N 0.649 109.346 108.800 -0.171 0.000 2.422 35 G HA2 -0.207 3.750 3.960 -0.003 0.000 0.218 35 G HA3 -0.207 3.750 3.960 -0.003 0.000 0.218 35 G C 1.668 176.543 174.900 -0.042 0.000 1.146 35 G CA 0.550 45.603 45.100 -0.079 0.000 0.769 35 G HN 0.169 nan 8.290 nan 0.000 0.547 36 K N 0.435 120.809 120.400 -0.043 0.000 1.969 36 K HA 0.032 4.350 4.320 -0.003 0.000 0.216 36 K C 2.502 179.100 176.600 -0.004 0.000 1.048 36 K CA 0.805 57.080 56.287 -0.020 0.000 0.948 36 K CB -1.026 31.466 32.500 -0.013 0.000 0.726 36 K HN 0.328 nan 8.250 nan 0.000 0.442 37 L N 1.232 122.479 121.223 0.041 0.000 2.275 37 L HA -0.128 4.210 4.340 -0.003 0.000 0.215 37 L C 2.261 179.173 176.870 0.069 0.000 1.119 37 L CA 0.984 55.867 54.840 0.071 0.000 0.790 37 L CB -0.532 41.641 42.059 0.190 0.000 0.919 37 L HN 0.238 nan 8.230 nan 0.000 0.443 38 T N -0.411 114.211 114.554 0.113 0.000 2.812 38 T HA -0.066 4.282 4.350 -0.003 0.000 0.264 38 T C 2.056 176.755 174.700 -0.002 0.000 1.042 38 T CA 1.113 63.264 62.100 0.084 0.000 1.140 38 T CB -0.104 68.827 68.868 0.105 0.000 0.870 38 T HN 0.422 nan 8.240 nan 0.000 0.445 39 A N 1.140 123.950 122.820 -0.017 0.000 1.898 39 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 39 A C 2.262 179.799 177.584 -0.078 0.000 1.181 39 A CA 1.054 53.069 52.037 -0.038 0.000 0.620 39 A CB -0.845 18.136 19.000 -0.032 0.000 0.819 39 A HN 0.448 nan 8.150 nan 0.000 0.442 40 L N -0.443 120.714 121.223 -0.110 0.000 1.976 40 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 40 L C 2.418 179.120 176.870 -0.281 0.000 1.071 40 L CA 1.832 56.537 54.840 -0.224 0.000 0.746 40 L CB -0.289 41.609 42.059 -0.268 0.000 0.890 40 L HN 0.413 nan 8.230 nan 0.000 0.432 41 I N -0.223 120.212 120.570 -0.225 0.000 2.264 41 I HA -0.333 3.835 4.170 -0.003 0.000 0.248 41 I C 2.532 178.558 176.117 -0.152 0.000 1.111 41 I CA 1.515 62.678 61.300 -0.228 0.000 1.382 41 I CB -0.397 37.514 38.000 -0.150 0.000 1.060 41 I HN 0.424 nan 8.210 nan 0.000 0.418 42 E N 0.355 120.498 120.200 -0.095 0.000 2.049 42 E HA -0.305 4.042 4.350 -0.003 0.000 0.198 42 E C 2.313 178.884 176.600 -0.048 0.000 1.007 42 E CA 1.923 58.292 56.400 -0.051 0.000 0.809 42 E CB -0.077 29.603 29.700 -0.032 0.000 0.749 42 E HN 0.373 nan 8.360 nan 0.000 0.450 43 S N -0.488 115.169 115.700 -0.072 0.000 2.359 43 S HA -0.164 4.304 4.470 -0.003 0.000 0.223 43 S C 2.066 176.653 174.600 -0.022 0.000 1.039 43 S CA 1.551 59.723 58.200 -0.046 0.000 1.042 43 S CB -0.326 62.833 63.200 -0.068 0.000 0.915 43 S HN 0.240 nan 8.310 nan 0.000 0.439 44 V N 2.285 122.125 119.914 -0.124 0.000 2.490 44 V HA -0.149 3.969 4.120 -0.003 0.000 0.250 44 V C 2.294 178.427 176.094 0.065 0.000 1.061 44 V CA 1.674 63.930 62.300 -0.072 0.000 1.064 44 V CB -0.785 30.731 31.823 -0.513 0.000 0.670 44 V HN 0.480 nan 8.190 nan 0.000 0.461 45 L N -0.371 120.860 121.223 0.014 0.000 2.187 45 L HA -0.179 4.159 4.340 -0.003 0.000 0.213 45 L C 2.398 179.319 176.870 0.085 0.000 1.100 45 L CA 1.764 56.643 54.840 0.065 0.000 0.765 45 L CB -0.805 41.283 42.059 0.049 0.000 0.904 45 L HN 0.385 nan 8.230 nan 0.000 0.437 46 T N -1.980 112.620 114.554 0.075 0.000 2.904 46 T HA -0.097 4.251 4.350 -0.003 0.000 0.243 46 T C 1.971 176.727 174.700 0.092 0.000 1.024 46 T CA 1.395 63.539 62.100 0.073 0.000 1.158 46 T CB -0.253 68.645 68.868 0.050 0.000 0.867 46 T HN 0.477 nan 8.240 nan 0.000 0.429 47 T N 0.736 115.363 114.554 0.122 0.000 2.720 47 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 47 T C 1.623 176.339 174.700 0.028 0.000 1.037 47 T CA 1.565 63.719 62.100 0.089 0.000 1.144 47 T CB -0.574 68.365 68.868 0.119 0.000 0.864 47 T HN 0.451 nan 8.240 nan 0.000 0.444 48 H N 0.542 119.674 119.070 0.103 0.000 2.592 48 H HA 0.396 4.948 4.556 -0.007 0.000 0.265 48 H C 0.903 176.189 175.328 -0.069 0.000 0.955 48 H CA 0.101 56.178 56.048 0.048 0.000 1.175 48 H CB 0.023 29.880 29.762 0.158 0.000 1.433 48 H HN 0.311 nan 8.280 nan 0.000 0.537 49 Q N 0.484 120.345 119.800 0.102 0.000 2.451 49 Q HA -0.126 4.212 4.340 -0.003 0.000 0.305 49 Q C -2.363 173.623 176.000 -0.024 0.000 1.345 49 Q CA -0.008 55.818 55.803 0.038 0.000 0.854 49 Q CB -0.822 27.928 28.738 0.020 0.000 1.162 49 Q HN 0.424 nan 8.270 nan 0.000 0.440 50 P HA -0.022 nan 4.420 nan 0.000 0.269 50 P C 0.451 177.745 177.300 -0.010 0.000 1.209 50 P CA 0.397 63.444 63.100 -0.089 0.000 0.776 50 P CB 0.490 32.219 31.700 0.049 0.000 0.876 51 T N -1.163 113.381 114.554 -0.016 0.000 2.689 51 T HA -0.017 4.330 4.350 -0.003 0.000 0.308 51 T C 0.954 175.704 174.700 0.083 0.000 1.021 51 T CA -0.339 61.810 62.100 0.081 0.000 0.973 51 T CB -0.015 68.904 68.868 0.085 0.000 1.113 51 T HN 0.511 nan 8.240 nan 0.000 0.522 52 W N 0.551 121.777 121.300 -0.123 0.000 2.354 52 W HA -0.092 4.567 4.660 -0.002 0.000 0.315 52 W C 2.032 178.411 176.519 -0.233 0.000 1.206 52 W CA 1.774 58.902 57.345 -0.361 0.000 1.290 52 W CB -0.414 28.690 29.460 -0.593 0.000 1.152 52 W HN 0.740 nan 8.180 nan 0.000 0.489 53 D N 0.311 120.837 120.400 0.209 0.000 2.104 53 D HA -0.221 4.417 4.640 -0.003 0.000 0.194 53 D C 1.579 177.863 176.300 -0.026 0.000 0.994 53 D CA 1.995 56.053 54.000 0.096 0.000 0.830 53 D CB -0.541 40.344 40.800 0.141 0.000 0.959 53 D HN 0.221 nan 8.370 nan 0.000 0.452 54 D N 0.272 120.678 120.400 0.010 0.000 2.133 54 D HA -0.134 4.504 4.640 -0.003 0.000 0.195 54 D C 2.269 178.636 176.300 0.112 0.000 0.997 54 D CA 0.575 54.593 54.000 0.030 0.000 0.840 54 D CB -0.612 40.067 40.800 -0.201 0.000 0.947 54 D HN 0.254 nan 8.370 nan 0.000 0.452 55 C N 0.966 120.245 119.300 -0.036 0.000 2.425 55 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 55 C C 2.619 177.512 174.990 -0.161 0.000 1.280 55 C CA 0.293 59.281 59.018 -0.050 0.000 1.744 55 C CB -0.603 27.126 27.740 -0.019 0.000 1.989 55 C HN 0.341 nan 8.230 nan 0.000 0.491 56 Q N 0.707 120.298 119.800 -0.349 0.000 2.084 56 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 56 Q C 2.082 177.995 176.000 -0.145 0.000 0.978 56 Q CA 1.525 57.127 55.803 -0.334 0.000 0.844 56 Q CB -0.662 27.805 28.738 -0.452 0.000 0.898 56 Q HN 0.726 nan 8.270 nan 0.000 0.426 57 Q N 0.053 119.813 119.800 -0.066 0.000 2.124 57 Q HA -0.067 4.270 4.340 -0.003 0.000 0.202 57 Q C 2.225 178.193 176.000 -0.052 0.000 0.977 57 Q CA 0.719 56.512 55.803 -0.017 0.000 0.850 57 Q CB -0.098 28.686 28.738 0.077 0.000 0.901 57 Q HN 0.309 nan 8.270 nan 0.000 0.429 58 L N 0.276 121.478 121.223 -0.035 0.000 1.994 58 L HA -0.214 4.123 4.340 -0.003 0.000 0.208 58 L C 2.133 178.940 176.870 -0.106 0.000 1.071 58 L CA 1.200 55.975 54.840 -0.108 0.000 0.745 58 L CB -0.140 41.877 42.059 -0.070 0.000 0.892 58 L HN 0.289 nan 8.230 nan 0.000 0.431 59 L N -0.908 120.256 121.223 -0.098 0.000 2.056 59 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 59 L C 2.604 179.421 176.870 -0.089 0.000 1.078 59 L CA 1.206 55.980 54.840 -0.109 0.000 0.749 59 L CB -1.071 40.923 42.059 -0.109 0.000 0.901 59 L HN 0.308 nan 8.230 nan 0.000 0.433 60 G N -0.901 107.854 108.800 -0.075 0.000 2.450 60 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 60 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 60 G C 1.565 176.448 174.900 -0.028 0.000 1.130 60 G CA 1.507 46.579 45.100 -0.046 0.000 0.760 60 G HN 0.334 nan 8.290 nan 0.000 0.557 61 T N 0.480 115.006 114.554 -0.047 0.000 2.983 61 T HA 0.159 4.507 4.350 -0.003 0.000 0.250 61 T C 2.351 177.052 174.700 0.001 0.000 1.037 61 T CA 0.370 62.452 62.100 -0.029 0.000 1.142 61 T CB -0.005 68.785 68.868 -0.131 0.000 0.876 61 T HN 0.149 nan 8.240 nan 0.000 0.455 62 L N 0.136 121.342 121.223 -0.028 0.000 2.249 62 L HA 0.314 4.652 4.340 -0.003 0.000 0.207 62 L C 0.405 177.272 176.870 -0.005 0.000 1.090 62 L CA 0.492 55.330 54.840 -0.003 0.000 0.802 62 L CB -0.116 41.925 42.059 -0.029 0.000 0.947 62 L HN 0.119 nan 8.230 nan 0.000 0.453 63 L N 0.078 121.269 121.223 -0.052 0.000 2.322 63 L HA 0.313 4.651 4.340 -0.003 0.000 0.279 63 L C 0.488 177.344 176.870 -0.024 0.000 1.036 63 L CA -0.701 54.097 54.840 -0.069 0.000 0.807 63 L CB 1.577 43.527 42.059 -0.182 0.000 1.226 63 L HN 0.079 nan 8.230 nan 0.000 0.433 64 T N -0.956 113.602 114.554 0.005 0.000 2.940 64 T HA 0.064 4.412 4.350 -0.003 0.000 0.309 64 T C 1.444 176.140 174.700 -0.005 0.000 1.056 64 T CA -0.075 62.033 62.100 0.013 0.000 1.137 64 T CB 1.361 70.248 68.868 0.032 0.000 0.976 64 T HN 0.773 nan 8.240 nan 0.000 0.547 65 G N 0.829 109.629 108.800 0.000 0.000 2.507 65 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.221 65 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.221 65 G C 1.221 176.120 174.900 -0.001 0.000 1.119 65 G CA 0.914 46.012 45.100 -0.003 0.000 0.751 65 G HN 0.916 nan 8.290 nan 0.000 0.574 66 E N 0.449 120.654 120.200 0.008 0.000 2.007 66 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 66 E C 2.412 179.017 176.600 0.008 0.000 0.999 66 E CA 1.358 57.767 56.400 0.014 0.000 0.811 66 E CB -0.158 29.557 29.700 0.025 0.000 0.762 66 E HN 0.584 nan 8.360 nan 0.000 0.450 67 E N 0.642 120.850 120.200 0.012 0.000 2.086 67 E HA -0.260 4.088 4.350 -0.003 0.000 0.200 67 E C 2.195 178.730 176.600 -0.109 0.000 1.012 67 E CA 1.604 57.996 56.400 -0.014 0.000 0.812 67 E CB -0.163 29.535 29.700 -0.003 0.000 0.743 67 E HN 0.139 nan 8.360 nan 0.000 0.453 68 K N 0.701 121.038 120.400 -0.106 0.000 2.074 68 K HA -0.318 4.000 4.320 -0.003 0.000 0.209 68 K C 2.326 178.891 176.600 -0.058 0.000 1.048 68 K CA 1.838 58.060 56.287 -0.108 0.000 0.926 68 K CB -0.024 32.433 32.500 -0.072 0.000 0.713 68 K HN -0.047 nan 8.250 nan 0.000 0.444 69 Q N 1.173 120.957 119.800 -0.025 0.000 2.050 69 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 69 Q C 1.938 177.935 176.000 -0.005 0.000 0.980 69 Q CA 1.705 57.508 55.803 0.000 0.000 0.840 69 Q CB -0.205 28.539 28.738 0.010 0.000 0.898 69 Q HN 0.260 nan 8.270 nan 0.000 0.424 70 R N -0.784 119.710 120.500 -0.009 0.000 2.133 70 R HA -0.186 4.152 4.340 -0.003 0.000 0.245 70 R C 2.241 178.522 176.300 -0.032 0.000 1.137 70 R CA 2.014 58.110 56.100 -0.005 0.000 0.947 70 R CB -0.725 29.589 30.300 0.023 0.000 0.865 70 R HN 0.245 nan 8.270 nan 0.000 0.437 71 V N 1.309 121.182 119.914 -0.069 0.000 2.358 71 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 71 V C 2.352 178.383 176.094 -0.105 0.000 1.047 71 V CA 1.573 63.809 62.300 -0.107 0.000 1.035 71 V CB -0.406 31.306 31.823 -0.186 0.000 0.658 71 V HN 0.331 nan 8.190 nan 0.000 0.452 72 L N -0.794 120.408 121.223 -0.035 0.000 2.079 72 L HA -0.221 4.116 4.340 -0.003 0.000 0.210 72 L C 2.432 179.267 176.870 -0.058 0.000 1.081 72 L CA 1.525 56.388 54.840 0.038 0.000 0.752 72 L CB -0.482 41.667 42.059 0.150 0.000 0.896 72 L HN 0.345 nan 8.230 nan 0.000 0.433 73 L N -0.451 120.747 121.223 -0.042 0.000 2.027 73 L HA -0.190 4.147 4.340 -0.003 0.000 0.206 73 L C 2.754 179.566 176.870 -0.097 0.000 1.074 73 L CA 1.296 56.111 54.840 -0.043 0.000 0.745 73 L CB -0.196 41.854 42.059 -0.016 0.000 0.898 73 L HN 0.291 nan 8.230 nan 0.000 0.433 74 E N -0.097 120.036 120.200 -0.113 0.000 2.150 74 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 74 E C 2.102 178.571 176.600 -0.218 0.000 0.985 74 E CA 1.117 57.442 56.400 -0.125 0.000 0.814 74 E CB -0.129 29.520 29.700 -0.086 0.000 0.752 74 E HN 0.536 nan 8.360 nan 0.000 0.466 75 A N 1.334 123.929 122.820 -0.375 0.000 1.969 75 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 75 A C 2.162 179.357 177.584 -0.648 0.000 1.169 75 A CA 1.168 52.790 52.037 -0.691 0.000 0.635 75 A CB -0.279 17.898 19.000 -1.372 0.000 0.810 75 A HN 0.094 nan 8.150 nan 0.000 0.445 76 R N -0.519 119.726 120.500 -0.426 0.000 2.062 76 R HA 0.011 4.349 4.340 -0.003 0.000 0.226 76 R C 2.188 178.428 176.300 -0.101 0.000 1.125 76 R CA 1.247 57.239 56.100 -0.178 0.000 0.966 76 R CB -0.279 29.991 30.300 -0.049 0.000 0.861 76 R HN 0.411 nan 8.270 nan 0.000 0.433 77 K N 0.582 120.923 120.400 -0.098 0.000 2.089 77 K HA -0.176 4.142 4.320 -0.003 0.000 0.210 77 K C 1.898 178.457 176.600 -0.067 0.000 1.048 77 K CA 1.747 57.995 56.287 -0.065 0.000 0.926 77 K CB -0.177 32.287 32.500 -0.059 0.000 0.714 77 K HN 0.175 nan 8.250 nan 0.000 0.448 78 A N 0.910 123.668 122.820 -0.104 0.000 2.235 78 A HA 0.045 4.363 4.320 -0.003 0.000 0.208 78 A C 0.656 178.205 177.584 -0.058 0.000 1.172 78 A CA 0.135 52.122 52.037 -0.083 0.000 0.786 78 A CB 0.026 18.962 19.000 -0.106 0.000 0.804 78 A HN 0.023 nan 8.150 nan 0.000 0.479 79 V N 1.995 121.881 119.914 -0.048 0.000 2.637 79 V HA 0.176 4.294 4.120 -0.003 0.000 0.296 79 V C 0.349 176.448 176.094 0.008 0.000 1.046 79 V CA 0.007 62.307 62.300 0.000 0.000 1.066 79 V CB 0.502 32.349 31.823 0.041 0.000 0.968 79 V HN 0.458 nan 8.190 nan 0.000 0.483 80 R N 2.650 123.159 120.500 0.016 0.000 2.740 80 R HA 0.584 4.922 4.340 -0.003 0.000 0.282 80 R C 0.193 176.504 176.300 0.019 0.000 0.969 80 R CA -0.427 55.680 56.100 0.012 0.000 0.918 80 R CB 1.958 32.261 30.300 0.003 0.000 1.175 80 R HN 0.843 nan 8.270 nan 0.000 0.464 81 G N 0.500 109.309 108.800 0.016 0.000 2.562 81 G HA2 0.023 3.981 3.960 -0.003 0.000 0.275 81 G HA3 0.023 3.981 3.960 -0.003 0.000 0.275 81 G C 0.629 175.536 174.900 0.011 0.000 1.196 81 G CA -0.469 44.642 45.100 0.018 0.000 0.908 81 G HN 0.438 nan 8.290 nan 0.000 0.524 82 N N 0.461 119.167 118.700 0.010 0.000 2.334 82 N HA -0.137 4.601 4.740 -0.003 0.000 0.187 82 N C 1.708 177.220 175.510 0.003 0.000 1.016 82 N CA 1.486 54.538 53.050 0.005 0.000 0.879 82 N CB 0.015 38.505 38.487 0.005 0.000 0.965 82 N HN 0.710 nan 8.380 nan 0.000 0.438 83 D N -1.077 119.326 120.400 0.005 0.000 2.355 83 D HA 0.051 4.689 4.640 -0.003 0.000 0.218 83 D C 1.118 177.419 176.300 0.002 0.000 1.004 83 D CA 0.792 54.794 54.000 0.004 0.000 0.880 83 D CB -0.485 40.318 40.800 0.005 0.000 0.911 83 D HN 0.193 nan 8.370 nan 0.000 0.528 84 G N 0.206 109.007 108.800 0.002 0.000 2.137 84 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.237 84 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.237 84 G C 0.075 174.975 174.900 -0.000 0.000 1.002 84 G CA 0.010 45.110 45.100 0.000 0.000 0.702 84 G HN 0.505 nan 8.290 nan 0.000 0.515 85 R N 0.024 120.525 120.500 0.002 0.000 2.832 85 R HA 0.575 4.913 4.340 -0.003 0.000 0.271 85 R C -2.520 173.782 176.300 0.002 0.000 0.996 85 R CA -2.296 53.805 56.100 0.001 0.000 0.977 85 R CB 1.408 31.709 30.300 0.003 0.000 1.168 85 R HN -0.026 nan 8.270 nan 0.000 0.482 86 P HA -0.136 nan 4.420 nan 0.000 0.263 86 P C -0.582 176.722 177.300 0.007 0.000 1.162 86 P CA 0.682 63.782 63.100 0.000 0.000 0.758 86 P CB 0.437 32.136 31.700 -0.002 0.000 0.773 87 T N 2.237 116.798 114.554 0.011 0.000 3.031 87 T HA 0.296 4.644 4.350 -0.003 0.000 0.305 87 T C -0.098 174.616 174.700 0.024 0.000 0.985 87 T CA -0.515 61.596 62.100 0.019 0.000 1.008 87 T CB 0.485 69.368 68.868 0.026 0.000 1.005 87 T HN 0.114 nan 8.240 nan 0.000 0.444 88 Q N 3.960 123.773 119.800 0.022 0.000 2.211 88 Q HA 0.407 4.745 4.340 -0.003 0.000 0.231 88 Q C 0.189 176.208 176.000 0.031 0.000 0.865 88 Q CA -0.105 55.714 55.803 0.026 0.000 0.997 88 Q CB 0.269 29.018 28.738 0.019 0.000 1.101 88 Q HN 0.616 nan 8.270 nan 0.000 0.468 89 L N 2.264 123.508 121.223 0.034 0.000 2.515 89 L HA 0.060 4.398 4.340 -0.003 0.000 0.281 89 L C -1.382 175.515 176.870 0.045 0.000 1.131 89 L CA -1.156 53.705 54.840 0.036 0.000 0.905 89 L CB 0.463 42.543 42.059 0.035 0.000 1.246 89 L HN 0.097 nan 8.230 nan 0.000 0.463 90 P HA -0.277 nan 4.420 nan 0.000 0.222 90 P C 1.097 178.433 177.300 0.060 0.000 1.155 90 P CA 2.075 65.204 63.100 0.049 0.000 0.890 90 P CB 0.091 31.814 31.700 0.038 0.000 0.790 91 N N -1.255 117.478 118.700 0.055 0.000 2.333 91 N HA -0.106 4.632 4.740 -0.003 0.000 0.178 91 N C 1.609 177.170 175.510 0.086 0.000 1.018 91 N CA 0.716 53.804 53.050 0.063 0.000 0.882 91 N CB -0.750 37.767 38.487 0.050 0.000 0.984 91 N HN 0.118 nan 8.380 nan 0.000 0.434 92 E N 0.401 120.649 120.200 0.080 0.000 2.058 92 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 92 E C 1.846 178.521 176.600 0.125 0.000 0.997 92 E CA 1.591 58.047 56.400 0.093 0.000 0.801 92 E CB -0.101 29.640 29.700 0.069 0.000 0.746 92 E HN 0.246 nan 8.360 nan 0.000 0.450 93 V N 1.906 121.889 119.914 0.116 0.000 2.720 93 V HA -0.199 3.919 4.120 -0.003 0.000 0.256 93 V C 1.351 177.573 176.094 0.214 0.000 1.082 93 V CA 1.637 64.024 62.300 0.145 0.000 1.101 93 V CB -0.367 31.520 31.823 0.108 0.000 0.693 93 V HN 0.177 nan 8.190 nan 0.000 0.479 94 D N -0.078 120.433 120.400 0.184 0.000 2.338 94 D HA 0.148 4.786 4.640 -0.003 0.000 0.208 94 D C 2.234 178.666 176.300 0.221 0.000 0.997 94 D CA 1.134 55.248 54.000 0.190 0.000 0.880 94 D CB 0.085 40.953 40.800 0.113 0.000 0.980 94 D HN 0.391 nan 8.370 nan 0.000 0.509 95 A N 1.275 124.230 122.820 0.225 0.000 1.902 95 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 95 A C 2.247 180.123 177.584 0.487 0.000 1.181 95 A CA 2.173 54.394 52.037 0.308 0.000 0.623 95 A CB -0.479 18.685 19.000 0.273 0.000 0.818 95 A HN 0.229 nan 8.150 nan 0.000 0.443 96 A N -2.848 120.225 122.820 0.421 0.000 1.935 96 A HA 0.368 4.686 4.320 -0.003 0.000 0.214 96 A C 0.734 178.730 177.584 0.687 0.000 1.178 96 A CA 0.932 53.249 52.037 0.468 0.000 0.640 96 A CB -0.086 19.093 19.000 0.298 0.000 0.825 96 A HN 0.623 nan 8.150 nan 0.000 0.447 97 F N 0.327 120.529 119.950 0.421 0.000 2.794 97 F HA 0.382 4.906 4.527 -0.005 0.000 0.353 97 F C -2.911 173.134 175.800 0.408 0.000 1.371 97 F CA -2.772 55.507 58.000 0.465 0.000 1.173 97 F CB 1.438 40.566 39.000 0.214 0.000 1.693 97 F HN -0.075 nan 8.300 nan 0.000 0.606 98 P HA 0.127 nan 4.420 nan 0.000 0.268 98 P C 0.771 178.203 177.300 0.220 0.000 1.204 98 P CA 0.207 63.368 63.100 0.102 0.000 0.768 98 P CB 1.048 32.583 31.700 -0.275 0.000 0.842 99 L N 0.872 122.217 121.223 0.203 0.000 2.341 99 L HA 0.043 4.380 4.340 -0.003 0.000 0.214 99 L C 1.121 178.156 176.870 0.275 0.000 1.115 99 L CA 1.028 56.026 54.840 0.264 0.000 0.820 99 L CB -0.178 41.994 42.059 0.189 0.000 0.944 99 L HN 0.365 nan 8.230 nan 0.000 0.452 100 E N 0.270 120.489 120.200 0.032 0.000 2.244 100 E HA 0.244 4.592 4.350 -0.003 0.000 0.266 100 E C -0.685 175.458 176.600 -0.760 0.000 0.914 100 E CA -0.923 55.385 56.400 -0.154 0.000 0.794 100 E CB 1.656 31.272 29.700 -0.139 0.000 1.210 100 E HN -0.005 nan 8.360 nan 0.000 0.414 101 R N 2.789 122.634 120.500 -1.092 0.000 2.486 101 R HA 0.038 4.376 4.340 -0.003 0.000 0.303 101 R C -1.988 173.584 176.300 -1.212 0.000 0.958 101 R CA -0.525 54.533 56.100 -1.737 0.000 1.077 101 R CB -0.003 29.758 30.300 -0.899 0.000 0.921 101 R HN 0.225 nan 8.270 nan 0.000 0.406 102 P HA 0.141 nan 4.420 nan 0.000 0.282 102 P C -1.186 175.616 177.300 -0.830 0.000 1.259 102 P CA -0.551 61.859 63.100 -1.150 0.000 0.826 102 P CB 1.111 31.702 31.700 -1.847 0.000 1.064 103 D N 0.367 120.476 120.400 -0.485 0.000 3.072 103 D HA 0.047 4.685 4.640 -0.003 0.000 0.250 103 D C -0.434 175.823 176.300 -0.073 0.000 1.304 103 D CA -0.633 53.210 54.000 -0.263 0.000 0.861 103 D CB -0.620 40.071 40.800 -0.182 0.000 1.062 103 D HN 0.134 nan 8.370 nan 0.000 0.481 104 W N 1.575 122.746 121.300 -0.214 0.000 2.443 104 W HA 0.112 4.770 4.660 -0.004 0.000 0.335 104 W C 0.771 177.240 176.519 -0.084 0.000 1.382 104 W CA -0.482 56.781 57.345 -0.136 0.000 1.305 104 W CB -0.189 29.210 29.460 -0.101 0.000 1.283 104 W HN 0.142 nan 8.180 nan 0.000 0.567 105 D N 4.113 124.589 120.400 0.127 0.000 2.347 105 D HA -0.007 4.630 4.640 -0.003 0.000 0.235 105 D C 0.849 177.154 176.300 0.009 0.000 1.149 105 D CA -0.444 53.541 54.000 -0.025 0.000 0.850 105 D CB 0.660 41.418 40.800 -0.071 0.000 1.061 105 D HN 0.395 nan 8.370 nan 0.000 0.487 106 Y N 1.496 121.840 120.300 0.074 0.000 2.439 106 Y HA -0.046 4.503 4.550 -0.002 0.000 0.292 106 Y C 1.942 177.875 175.900 0.056 0.000 1.130 106 Y CA 1.036 59.181 58.100 0.076 0.000 1.254 106 Y CB -1.026 37.488 38.460 0.090 0.000 1.000 106 Y HN 0.275 nan 8.280 nan 0.000 0.554 107 T N -1.243 113.261 114.554 -0.083 0.000 3.317 107 T HA 0.227 4.575 4.350 -0.003 0.000 0.250 107 T C 0.410 175.113 174.700 0.006 0.000 1.106 107 T CA 0.293 62.389 62.100 -0.006 0.000 0.986 107 T CB -1.235 67.568 68.868 -0.108 0.000 1.010 107 T HN 0.550 nan 8.240 nan 0.000 0.560 108 T N -4.177 110.389 114.554 0.020 0.000 2.868 108 T HA 0.411 4.759 4.350 -0.003 0.000 0.306 108 T C 0.889 175.603 174.700 0.023 0.000 1.224 108 T CA -0.388 61.720 62.100 0.015 0.000 1.012 108 T CB 1.434 70.302 68.868 -0.001 0.000 1.221 108 T HN -0.158 nan 8.240 nan 0.000 0.499 109 T N 1.040 115.601 114.554 0.012 0.000 2.665 109 T HA -0.100 4.248 4.350 -0.003 0.000 0.268 109 T C 1.577 176.267 174.700 -0.017 0.000 1.035 109 T CA 2.345 64.445 62.100 0.000 0.000 1.151 109 T CB -0.478 68.386 68.868 -0.006 0.000 0.862 109 T HN 0.797 nan 8.240 nan 0.000 0.438 110 E N 0.165 120.361 120.200 -0.007 0.000 2.106 110 E HA 0.044 4.392 4.350 -0.003 0.000 0.192 110 E C 2.350 178.951 176.600 0.001 0.000 0.984 110 E CA 1.001 57.397 56.400 -0.007 0.000 0.806 110 E CB -0.632 29.099 29.700 0.052 0.000 0.750 110 E HN 0.509 nan 8.360 nan 0.000 0.458 111 G N 0.485 109.295 108.800 0.018 0.000 2.421 111 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.216 111 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.216 111 G C 1.609 176.499 174.900 -0.018 0.000 1.171 111 G CA 0.611 45.717 45.100 0.009 0.000 0.775 111 G HN 0.103 nan 8.290 nan 0.000 0.543 112 R N -0.011 120.505 120.500 0.026 0.000 2.120 112 R HA -0.051 4.287 4.340 -0.003 0.000 0.234 112 R C 2.319 178.600 176.300 -0.033 0.000 1.123 112 R CA 1.287 57.410 56.100 0.039 0.000 0.975 112 R CB -0.121 30.214 30.300 0.059 0.000 0.866 112 R HN 0.269 nan 8.270 nan 0.000 0.446 113 N N -0.600 118.046 118.700 -0.090 0.000 2.300 113 N HA -0.104 4.634 4.740 -0.003 0.000 0.179 113 N C 1.478 176.829 175.510 -0.265 0.000 1.016 113 N CA 0.875 53.835 53.050 -0.149 0.000 0.876 113 N CB -0.175 38.214 38.487 -0.163 0.000 0.979 113 N HN 0.267 nan 8.380 nan 0.000 0.432 114 H N 0.240 119.052 119.070 -0.430 0.000 2.357 114 H HA -0.017 4.537 4.556 -0.004 0.000 0.301 114 H C 1.744 176.615 175.328 -0.761 0.000 1.082 114 H CA 0.757 56.297 56.048 -0.847 0.000 1.342 114 H CB -0.124 28.567 29.762 -1.785 0.000 1.389 114 H HN 0.089 nan 8.280 nan 0.000 0.511 115 L N 0.442 121.466 121.223 -0.333 0.000 1.971 115 L HA -0.199 4.139 4.340 -0.003 0.000 0.215 115 L C 2.822 179.763 176.870 0.118 0.000 1.072 115 L CA 1.225 56.096 54.840 0.051 0.000 0.758 115 L CB -1.298 40.842 42.059 0.134 0.000 0.889 115 L HN 0.088 nan 8.230 nan 0.000 0.433 116 V N -0.202 119.735 119.914 0.039 0.000 2.250 116 V HA -0.335 3.783 4.120 -0.003 0.000 0.250 116 V C 2.559 178.699 176.094 0.077 0.000 1.060 116 V CA 1.912 64.243 62.300 0.053 0.000 1.030 116 V CB -0.639 31.188 31.823 0.006 0.000 0.643 116 V HN 0.361 nan 8.190 nan 0.000 0.445 117 L N -0.958 120.286 121.223 0.036 0.000 2.046 117 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 117 L C 2.236 179.230 176.870 0.207 0.000 1.077 117 L CA 2.039 56.922 54.840 0.072 0.000 0.747 117 L CB -1.079 40.983 42.059 0.004 0.000 0.896 117 L HN 0.474 nan 8.230 nan 0.000 0.432 118 Y N 0.580 120.997 120.300 0.195 0.000 2.114 118 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 118 Y C 2.628 178.736 175.900 0.346 0.000 1.165 118 Y CA 2.229 60.559 58.100 0.382 0.000 1.148 118 Y CB -0.087 38.661 38.460 0.481 0.000 0.972 118 Y HN 0.214 nan 8.280 nan 0.000 0.504 119 R N -0.450 120.237 120.500 0.313 0.000 2.073 119 R HA -0.143 4.195 4.340 -0.003 0.000 0.229 119 R C 2.218 178.575 176.300 0.095 0.000 1.120 119 R CA 1.541 57.758 56.100 0.195 0.000 0.967 119 R CB -0.647 29.761 30.300 0.179 0.000 0.862 119 R HN 0.449 nan 8.270 nan 0.000 0.436 120 Q N 1.154 121.004 119.800 0.084 0.000 1.985 120 Q HA -0.159 4.179 4.340 -0.003 0.000 0.207 120 Q C 2.346 178.350 176.000 0.006 0.000 0.996 120 Q CA 1.653 57.478 55.803 0.038 0.000 0.851 120 Q CB -0.356 28.402 28.738 0.033 0.000 0.921 120 Q HN 0.247 nan 8.270 nan 0.000 0.418 121 L N 0.358 121.592 121.223 0.017 0.000 2.034 121 L HA -0.290 4.048 4.340 -0.003 0.000 0.217 121 L C 2.452 179.211 176.870 -0.184 0.000 1.077 121 L CA 1.304 56.098 54.840 -0.077 0.000 0.769 121 L CB -0.529 41.541 42.059 0.018 0.000 0.890 121 L HN 0.333 nan 8.230 nan 0.000 0.435 122 L N -0.708 120.483 121.223 -0.054 0.000 2.017 122 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 122 L C 2.540 179.367 176.870 -0.072 0.000 1.073 122 L CA 1.304 56.109 54.840 -0.057 0.000 0.745 122 L CB -0.165 41.903 42.059 0.014 0.000 0.894 122 L HN 0.234 nan 8.230 nan 0.000 0.432 123 L N 0.388 121.590 121.223 -0.034 0.000 1.989 123 L HA -0.196 4.141 4.340 -0.003 0.000 0.211 123 L C 2.625 179.472 176.870 -0.037 0.000 1.071 123 L CA 2.206 57.031 54.840 -0.025 0.000 0.749 123 L CB -1.073 40.982 42.059 -0.007 0.000 0.890 123 L HN 0.287 nan 8.230 nan 0.000 0.431 124 A N -0.123 122.664 122.820 -0.055 0.000 1.896 124 A HA -0.269 4.049 4.320 -0.003 0.000 0.220 124 A C 2.405 179.940 177.584 -0.081 0.000 1.206 124 A CA 2.413 54.410 52.037 -0.067 0.000 0.647 124 A CB -1.898 17.049 19.000 -0.088 0.000 0.828 124 A HN 0.616 nan 8.150 nan 0.000 0.455 125 G N -0.767 107.949 108.800 -0.140 0.000 2.442 125 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.219 125 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.219 125 G C 1.580 176.442 174.900 -0.064 0.000 1.141 125 G CA 1.141 46.153 45.100 -0.147 0.000 0.763 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 L N -0.450 120.751 121.223 -0.037 0.000 2.005 126 L HA -0.090 4.248 4.340 -0.003 0.000 0.207 126 L C 3.210 180.186 176.870 0.177 0.000 1.072 126 L CA 1.350 56.221 54.840 0.051 0.000 0.744 126 L CB -0.543 41.539 42.059 0.039 0.000 0.895 126 L HN 0.243 nan 8.230 nan 0.000 0.433 127 Q N -0.206 119.643 119.800 0.083 0.000 2.030 127 Q HA -0.218 4.120 4.340 -0.003 0.000 0.204 127 Q C 2.089 178.117 176.000 0.046 0.000 0.986 127 Q CA 1.818 57.655 55.803 0.057 0.000 0.843 127 Q CB -0.219 28.528 28.738 0.015 0.000 0.904 127 Q HN 0.423 nan 8.270 nan 0.000 0.420 128 N N 0.616 119.329 118.700 0.022 0.000 2.018 128 N HA -0.191 4.547 4.740 -0.003 0.000 0.196 128 N C 1.632 177.163 175.510 0.036 0.000 1.043 128 N CA 1.685 54.740 53.050 0.009 0.000 0.856 128 N CB -0.622 37.853 38.487 -0.020 0.000 1.042 128 N HN 0.310 nan 8.380 nan 0.000 0.423 129 A N 0.183 123.047 122.820 0.073 0.000 2.125 129 A HA 0.022 4.340 4.320 -0.003 0.000 0.219 129 A C 2.280 179.963 177.584 0.164 0.000 1.156 129 A CA 1.781 53.895 52.037 0.128 0.000 0.671 129 A CB -0.941 18.155 19.000 0.159 0.000 0.794 129 A HN 0.401 nan 8.150 nan 0.000 0.459 130 G N -0.703 108.174 108.800 0.128 0.000 2.396 130 G HA2 0.216 4.174 3.960 -0.003 0.000 0.214 130 G HA3 0.216 4.174 3.960 -0.003 0.000 0.214 130 G C 1.203 176.077 174.900 -0.042 0.000 1.166 130 G CA 1.054 46.129 45.100 -0.042 0.000 0.793 130 G HN 0.883 nan 8.290 nan 0.000 0.533 131 R N 0.000 120.493 120.500 -0.011 0.000 2.786 131 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 131 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 131 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535