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 3doy_1_B DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAER 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.527 174.600 -0.122 0.000 1.055 10 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 10 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 11 Q N 0.704 120.257 119.800 -0.411 0.000 2.309 11 Q HA 0.629 4.976 4.340 0.010 0.000 0.270 11 Q C -1.963 173.600 176.000 -0.728 0.000 1.023 11 Q CA -0.549 55.006 55.803 -0.413 0.000 0.758 11 Q CB 0.793 29.341 28.738 -0.317 0.000 1.247 11 Q HN 0.309 nan 8.270 nan 0.000 0.455 12 F N 3.182 122.866 119.950 -0.444 0.000 2.458 12 F HA 0.538 5.069 4.527 0.005 0.000 0.336 12 F C -0.480 175.105 175.800 -0.358 0.000 1.114 12 F CA -0.613 57.183 58.000 -0.340 0.000 0.987 12 F CB 0.949 39.821 39.000 -0.214 0.000 1.130 12 F HN 0.429 nan 8.300 nan 0.000 0.458 13 F N 2.046 122.261 119.950 0.442 0.000 2.410 13 F HA 0.350 4.881 4.527 0.005 0.000 0.324 13 F C 1.524 177.400 175.800 0.126 0.000 1.093 13 F CA -0.742 57.374 58.000 0.194 0.000 1.028 13 F CB 0.316 39.391 39.000 0.126 0.000 1.309 13 F HN 0.375 nan 8.300 nan 0.000 0.499 14 I N 1.221 121.918 120.570 0.212 0.000 2.181 14 I HA -0.329 3.847 4.170 0.010 0.000 0.247 14 I C 1.916 178.096 176.117 0.105 0.000 1.081 14 I CA 1.886 63.252 61.300 0.110 0.000 1.340 14 I CB -0.491 37.553 38.000 0.075 0.000 1.036 14 I HN 0.653 nan 8.210 nan 0.000 0.417 15 E N -0.546 119.678 120.200 0.039 0.000 2.077 15 E HA -0.227 4.130 4.350 0.010 0.000 0.193 15 E C 2.196 178.839 176.600 0.073 0.000 0.989 15 E CA 1.725 58.114 56.400 -0.018 0.000 0.800 15 E CB -0.625 28.985 29.700 -0.149 0.000 0.746 15 E HN 0.618 nan 8.360 nan 0.000 0.452 16 H N 0.267 119.519 119.070 0.303 0.000 2.321 16 H HA -0.015 4.546 4.556 0.008 0.000 0.300 16 H C 2.313 177.955 175.328 0.523 0.000 1.087 16 H CA 1.277 57.609 56.048 0.473 0.000 1.319 16 H CB -0.379 29.611 29.762 0.380 0.000 1.379 16 H HN 0.175 nan 8.280 nan 0.000 0.501 17 I N 0.853 121.689 120.570 0.442 0.000 2.208 17 I HA -0.272 3.904 4.170 0.010 0.000 0.245 17 I C 2.452 178.726 176.117 0.261 0.000 1.097 17 I CA 0.987 62.483 61.300 0.326 0.000 1.363 17 I CB -0.314 37.743 38.000 0.094 0.000 1.051 17 I HN 0.098 nan 8.210 nan 0.000 0.413 18 L N -0.060 121.279 121.223 0.192 0.000 2.191 18 L HA -0.231 4.115 4.340 0.010 0.000 0.212 18 L C 2.431 179.368 176.870 0.112 0.000 1.103 18 L CA 1.278 56.196 54.840 0.129 0.000 0.769 18 L CB -0.436 41.681 42.059 0.095 0.000 0.908 18 L HN 0.352 nan 8.230 nan 0.000 0.438 19 Q N -0.913 118.987 119.800 0.167 0.000 2.389 19 Q HA -0.039 4.307 4.340 0.010 0.000 0.204 19 Q C 1.811 177.782 176.000 -0.049 0.000 0.944 19 Q CA 0.616 56.464 55.803 0.075 0.000 0.908 19 Q CB 0.478 29.300 28.738 0.140 0.000 1.002 19 Q HN 0.450 nan 8.270 nan 0.000 0.493 20 I N -0.142 120.437 120.570 0.015 0.000 2.685 20 I HA 0.043 4.219 4.170 0.010 0.000 0.251 20 I C 0.950 176.926 176.117 -0.236 0.000 1.102 20 I CA 0.588 61.758 61.300 -0.217 0.000 1.442 20 I CB -0.431 37.440 38.000 -0.216 0.000 1.194 20 I HN 0.082 nan 8.210 nan 0.000 0.448 21 L N 3.475 124.696 121.223 -0.004 0.000 2.349 21 L HA 0.170 4.516 4.340 0.010 0.000 0.275 21 L C -1.138 175.789 176.870 0.095 0.000 1.115 21 L CA -1.089 53.793 54.840 0.069 0.000 0.820 21 L CB 0.709 42.851 42.059 0.138 0.000 1.135 21 L HN -0.005 nan 8.230 nan 0.000 0.445 22 P HA -0.041 nan 4.420 nan 0.000 0.236 22 P C 0.026 177.330 177.300 0.006 0.000 1.177 22 P CA 0.428 63.522 63.100 -0.010 0.000 0.773 22 P CB 0.131 31.763 31.700 -0.114 0.000 0.878 23 H N 0.685 119.747 119.070 -0.013 0.000 2.790 23 H HA 0.313 4.877 4.556 0.014 0.000 0.358 23 H C 1.132 176.467 175.328 0.012 0.000 1.103 23 H CA 0.563 56.610 56.048 -0.002 0.000 1.426 23 H CB 0.322 30.085 29.762 0.002 0.000 1.424 23 H HN -0.059 nan 8.280 nan 0.000 0.599 24 R N 0.736 121.311 120.500 0.125 0.000 2.885 24 R HA 0.198 4.544 4.340 0.010 0.000 0.260 24 R C -0.911 175.459 176.300 0.118 0.000 1.107 24 R CA -1.275 54.893 56.100 0.113 0.000 0.978 24 R CB 0.848 31.199 30.300 0.085 0.000 1.227 24 R HN 0.642 nan 8.270 nan 0.000 0.473 25 Y N 3.780 124.094 120.300 0.024 0.000 2.712 25 Y HA 0.071 4.619 4.550 -0.003 0.000 0.333 25 Y C -1.221 174.680 175.900 0.001 0.000 1.225 25 Y CA -0.483 57.624 58.100 0.013 0.000 1.499 25 Y CB 0.562 39.026 38.460 0.007 0.000 1.288 25 Y HN 0.277 nan 8.280 nan 0.000 0.575 26 P HA 0.176 nan 4.420 nan 0.000 0.240 26 P C -0.493 176.571 177.300 -0.393 0.000 1.854 26 P CA 0.084 62.587 63.100 -0.995 0.000 1.081 26 P CB 0.374 31.260 31.700 -1.357 0.000 1.646 27 M N -0.150 119.351 119.600 -0.164 0.000 2.347 27 M HA 0.197 4.684 4.480 0.010 0.000 0.324 27 M C 0.006 176.330 176.300 0.040 0.000 1.028 27 M CA -0.479 54.790 55.300 -0.051 0.000 0.988 27 M CB 0.461 33.058 32.600 -0.006 0.000 1.528 27 M HN 0.031 nan 8.290 nan 0.000 0.550 28 L N 2.139 123.384 121.223 0.037 0.000 2.282 28 L HA 0.349 4.695 4.340 0.010 0.000 0.287 28 L C -0.058 176.818 176.870 0.010 0.000 1.075 28 L CA 0.394 55.257 54.840 0.038 0.000 0.839 28 L CB 0.078 42.182 42.059 0.076 0.000 1.219 28 L HN 0.218 nan 8.230 nan 0.000 0.434 29 L N 6.035 127.246 121.223 -0.019 0.000 2.912 29 L HA 0.363 4.709 4.340 0.010 0.000 0.240 29 L C -0.568 176.348 176.870 0.076 0.000 1.262 29 L CA -0.281 54.587 54.840 0.047 0.000 1.058 29 L CB 0.058 42.172 42.059 0.093 0.000 1.383 29 L HN 0.339 nan 8.230 nan 0.000 0.512 30 V N -1.014 118.905 119.914 0.009 0.000 2.482 30 V HA 0.252 4.378 4.120 0.010 0.000 0.295 30 V C -0.075 175.970 176.094 -0.083 0.000 1.026 30 V CA -0.495 61.808 62.300 0.005 0.000 0.856 30 V CB 2.150 33.924 31.823 -0.081 0.000 1.001 30 V HN 0.098 nan 8.190 nan 0.000 0.424 31 D N 2.701 122.998 120.400 -0.172 0.000 2.277 31 D HA 0.144 4.790 4.640 0.010 0.000 0.209 31 D C 0.856 176.964 176.300 -0.320 0.000 0.970 31 D CA 0.692 54.559 54.000 -0.222 0.000 0.874 31 D CB 0.881 41.536 40.800 -0.242 0.000 0.982 31 D HN 0.469 nan 8.370 nan 0.000 0.504 32 R N -0.226 119.951 120.500 -0.537 0.000 2.663 32 R HA 0.477 4.823 4.340 0.010 0.000 0.267 32 R C -1.761 174.276 176.300 -0.438 0.000 1.038 32 R CA -0.533 55.256 56.100 -0.518 0.000 0.886 32 R CB 1.560 31.473 30.300 -0.645 0.000 1.249 32 R HN -0.189 nan 8.270 nan 0.000 0.463 33 I N 2.860 123.232 120.570 -0.331 0.000 2.382 33 I HA 0.200 4.376 4.170 0.010 0.000 0.285 33 I C 1.182 177.216 176.117 -0.139 0.000 1.007 33 I CA -0.450 60.723 61.300 -0.211 0.000 1.142 33 I CB 2.130 39.993 38.000 -0.227 0.000 1.289 33 I HN 0.832 nan 8.210 nan 0.000 0.453 34 T N 0.736 115.252 114.554 -0.063 0.000 3.051 34 T HA 0.253 4.609 4.350 0.010 0.000 0.255 34 T C 0.585 175.274 174.700 -0.019 0.000 1.085 34 T CA 0.320 62.397 62.100 -0.039 0.000 1.109 34 T CB 0.357 69.239 68.868 0.023 0.000 0.921 34 T HN 0.528 nan 8.240 nan 0.000 0.488 35 E N -0.184 120.019 120.200 0.006 0.000 2.343 35 E HA 0.614 4.970 4.350 0.010 0.000 0.278 35 E C -2.329 174.319 176.600 0.078 0.000 0.910 35 E CA -0.852 55.570 56.400 0.037 0.000 0.757 35 E CB 2.656 32.372 29.700 0.027 0.000 1.218 35 E HN 0.121 nan 8.360 nan 0.000 0.435 36 L N 2.497 123.788 121.223 0.113 0.000 2.661 36 L HA 0.249 4.595 4.340 0.010 0.000 0.263 36 L C -1.775 175.171 176.870 0.127 0.000 0.956 36 L CA 0.036 54.965 54.840 0.148 0.000 0.918 36 L CB 1.749 43.964 42.059 0.259 0.000 1.280 36 L HN 0.460 nan 8.230 nan 0.000 0.416 37 Q N 3.908 123.770 119.800 0.105 0.000 2.357 37 Q HA 0.752 5.099 4.340 0.010 0.000 0.266 37 Q C -0.063 175.990 176.000 0.088 0.000 1.021 37 Q CA -0.755 55.101 55.803 0.088 0.000 0.784 37 Q CB 2.017 30.802 28.738 0.078 0.000 1.243 37 Q HN 0.813 nan 8.270 nan 0.000 0.465 38 A N 2.827 125.692 122.820 0.075 0.000 2.587 38 A HA -0.052 4.275 4.320 0.010 0.000 0.235 38 A C 0.507 178.140 177.584 0.081 0.000 1.044 38 A CA 0.371 52.441 52.037 0.056 0.000 0.754 38 A CB -0.162 18.855 19.000 0.028 0.000 0.968 38 A HN 1.005 nan 8.150 nan 0.000 0.509 39 N N -0.746 118.028 118.700 0.124 0.000 2.815 39 N HA -0.234 4.512 4.740 0.010 0.000 0.247 39 N C 0.718 176.335 175.510 0.178 0.000 1.030 39 N CA 2.095 55.268 53.050 0.204 0.000 0.881 39 N CB -0.631 37.918 38.487 0.104 0.000 1.134 39 N HN 0.815 nan 8.380 nan 0.000 0.582 40 Q N -0.338 119.550 119.800 0.148 0.000 2.546 40 Q HA 0.342 4.688 4.340 0.010 0.000 0.203 40 Q C -0.289 175.788 176.000 0.128 0.000 0.740 40 Q CA 1.278 57.156 55.803 0.125 0.000 0.879 40 Q CB 0.743 29.537 28.738 0.093 0.000 1.265 40 Q HN 0.488 nan 8.270 nan 0.000 0.585 41 K N -1.362 119.109 120.400 0.118 0.000 2.615 41 K HA 0.532 4.858 4.320 0.010 0.000 0.291 41 K C -1.659 175.004 176.600 0.105 0.000 1.017 41 K CA -0.839 55.518 56.287 0.116 0.000 0.882 41 K CB 1.000 33.565 32.500 0.108 0.000 1.522 41 K HN 0.110 nan 8.250 nan 0.000 0.412 42 I N 1.196 121.824 120.570 0.096 0.000 2.827 42 I HA 0.529 4.705 4.170 0.010 0.000 0.298 42 I C -1.813 174.315 176.117 0.019 0.000 1.235 42 I CA -1.086 60.254 61.300 0.068 0.000 1.021 42 I CB 2.420 40.467 38.000 0.078 0.000 1.259 42 I HN 0.508 nan 8.210 nan 0.000 0.427 43 V N 6.425 126.319 119.914 -0.033 0.000 2.525 43 V HA 0.908 5.035 4.120 0.010 0.000 0.299 43 V C -0.256 175.784 176.094 -0.089 0.000 1.034 43 V CA -0.229 61.974 62.300 -0.161 0.000 0.863 43 V CB 1.148 32.847 31.823 -0.207 0.000 0.999 43 V HN 0.875 nan 8.190 nan 0.000 0.423 44 A N 4.533 127.324 122.820 -0.049 0.000 2.583 44 A HA 1.067 5.393 4.320 0.010 0.000 0.289 44 A C -1.599 176.028 177.584 0.070 0.000 1.151 44 A CA -0.630 51.412 52.037 0.009 0.000 0.695 44 A CB 2.268 21.261 19.000 -0.012 0.000 1.290 44 A HN 1.509 nan 8.150 nan 0.000 0.419 45 Y N -1.127 119.102 120.300 -0.118 0.000 2.638 45 Y HA 0.809 5.331 4.550 -0.046 0.000 0.335 45 Y C -0.965 174.830 175.900 -0.174 0.000 1.155 45 Y CA -1.031 56.899 58.100 -0.284 0.000 1.046 45 Y CB 1.529 39.842 38.460 -0.246 0.000 1.303 45 Y HN 0.716 nan 8.280 nan 0.000 0.460 46 K N 2.578 122.899 120.400 -0.131 0.000 2.471 46 K HA 0.398 4.724 4.320 0.010 0.000 0.252 46 K C -1.522 175.071 176.600 -0.012 0.000 0.938 46 K CA -0.728 55.510 56.287 -0.081 0.000 0.796 46 K CB 1.186 33.670 32.500 -0.026 0.000 1.161 46 K HN 0.880 nan 8.250 nan 0.000 0.425 47 N N 3.647 122.383 118.700 0.061 0.000 2.530 47 N HA 0.199 4.946 4.740 0.010 0.000 0.273 47 N C -0.407 175.088 175.510 -0.026 0.000 1.173 47 N CA -0.035 53.052 53.050 0.062 0.000 0.967 47 N CB 0.611 39.166 38.487 0.113 0.000 1.109 47 N HN 0.456 nan 8.380 nan 0.000 0.453 48 I N 0.995 121.540 120.570 -0.041 0.000 2.362 48 I HA 0.273 4.449 4.170 0.010 0.000 0.289 48 I C 0.801 176.979 176.117 0.102 0.000 0.994 48 I CA -0.333 60.959 61.300 -0.013 0.000 1.158 48 I CB 0.888 38.835 38.000 -0.088 0.000 1.315 48 I HN 0.289 nan 8.210 nan 0.000 0.451 49 T N 4.174 118.854 114.554 0.211 0.000 2.906 49 T HA 0.377 4.733 4.350 0.010 0.000 0.295 49 T C 0.534 175.412 174.700 0.297 0.000 1.075 49 T CA -0.375 61.846 62.100 0.202 0.000 1.005 49 T CB 1.119 70.087 68.868 0.167 0.000 1.136 49 T HN 0.350 nan 8.240 nan 0.000 0.498 50 F N 2.977 122.956 119.950 0.048 0.000 2.293 50 F HA 0.169 4.696 4.527 0.001 0.000 0.300 50 F C 1.849 177.787 175.800 0.231 0.000 1.086 50 F CA 1.213 59.221 58.000 0.014 0.000 1.375 50 F CB -0.095 38.872 39.000 -0.056 0.000 1.045 50 F HN 0.675 nan 8.300 nan 0.000 0.516 51 N N 1.172 119.989 118.700 0.195 0.000 2.581 51 N HA -0.068 4.678 4.740 0.010 0.000 0.230 51 N C -0.770 174.805 175.510 0.109 0.000 1.310 51 N CA 0.093 53.216 53.050 0.122 0.000 0.886 51 N CB -0.283 38.290 38.487 0.142 0.000 1.205 51 N HN 0.459 nan 8.380 nan 0.000 0.488 52 E N -0.267 120.009 120.200 0.126 0.000 2.187 52 E HA 0.022 4.378 4.350 0.010 0.000 0.268 52 E C -0.180 176.383 176.600 -0.063 0.000 0.896 52 E CA -0.607 55.829 56.400 0.060 0.000 0.766 52 E CB 1.739 31.453 29.700 0.024 0.000 1.142 52 E HN 0.096 nan 8.360 nan 0.000 0.408 53 D N 1.913 122.281 120.400 -0.052 0.000 2.190 53 D HA -0.169 4.478 4.640 0.010 0.000 0.200 53 D C 1.560 177.752 176.300 -0.180 0.000 0.992 53 D CA 1.120 55.073 54.000 -0.078 0.000 0.854 53 D CB 0.273 41.061 40.800 -0.021 0.000 0.936 53 D HN 0.291 nan 8.370 nan 0.000 0.462 54 V N -0.081 119.635 119.914 -0.329 0.000 2.380 54 V HA -0.273 3.853 4.120 0.010 0.000 0.251 54 V C 2.153 178.011 176.094 -0.394 0.000 1.063 54 V CA 1.537 63.564 62.300 -0.456 0.000 1.055 54 V CB -1.033 30.352 31.823 -0.731 0.000 0.657 54 V HN 0.234 nan 8.190 nan 0.000 0.455 55 F N 0.491 120.350 119.950 -0.153 0.000 2.546 55 F HA -0.043 4.450 4.527 -0.055 0.000 0.298 55 F C 2.348 178.074 175.800 -0.123 0.000 1.120 55 F CA 0.635 58.543 58.000 -0.153 0.000 1.456 55 F CB -0.469 38.357 39.000 -0.290 0.000 1.088 55 F HN 0.198 nan 8.300 nan 0.000 0.572 56 N N 0.238 118.945 118.700 0.010 0.000 2.244 56 N HA -0.082 4.665 4.740 0.010 0.000 0.183 56 N C 1.944 177.482 175.510 0.047 0.000 1.016 56 N CA 1.397 54.464 53.050 0.028 0.000 0.866 56 N CB -0.305 38.182 38.487 -0.000 0.000 0.980 56 N HN 0.333 nan 8.380 nan 0.000 0.430 57 G N -2.070 106.733 108.800 0.005 0.000 3.441 57 G HA2 -0.016 3.951 3.960 0.010 0.000 0.263 57 G HA3 -0.016 3.951 3.960 0.010 0.000 0.263 57 G C -0.066 174.779 174.900 -0.093 0.000 1.014 57 G CA -0.081 45.017 45.100 -0.002 0.000 0.833 57 G HN 0.267 nan 8.290 nan 0.000 0.514 58 H N -0.126 118.783 119.070 -0.268 0.000 2.514 58 H HA 0.466 5.031 4.556 0.015 0.000 0.226 58 H C -1.479 173.642 175.328 -0.346 0.000 1.421 58 H CA -0.522 55.049 56.048 -0.796 0.000 1.394 58 H CB -0.171 29.139 29.762 -0.754 0.000 1.701 58 H HN 0.055 nan 8.280 nan 0.000 0.515 59 F N 0.550 120.596 119.950 0.160 0.000 2.640 59 F HA 0.435 4.971 4.527 0.015 0.000 0.324 59 F C -2.109 173.749 175.800 0.097 0.000 1.077 59 F CA -2.745 55.281 58.000 0.043 0.000 0.965 59 F CB 0.745 39.701 39.000 -0.074 0.000 1.351 59 F HN 0.157 nan 8.300 nan 0.000 0.487 60 P HA 0.098 nan 4.420 nan 0.000 0.261 60 P C -0.163 177.241 177.300 0.173 0.000 1.183 60 P CA 0.874 64.089 63.100 0.191 0.000 0.761 60 P CB 0.205 31.988 31.700 0.138 0.000 0.785 61 N N 0.465 119.266 118.700 0.169 0.000 2.955 61 N HA -0.220 4.526 4.740 0.010 0.000 0.230 61 N C 0.097 175.676 175.510 0.115 0.000 0.891 61 N CA 1.331 54.452 53.050 0.117 0.000 1.002 61 N CB -1.009 37.522 38.487 0.072 0.000 1.063 61 N HN 0.482 nan 8.380 nan 0.000 0.601 62 K N 0.698 121.205 120.400 0.178 0.000 2.803 62 K HA 0.315 4.642 4.320 0.010 0.000 0.229 62 K C -3.034 173.733 176.600 0.278 0.000 1.084 62 K CA -1.246 55.147 56.287 0.177 0.000 1.063 62 K CB 1.466 34.043 32.500 0.128 0.000 1.254 62 K HN -0.228 nan 8.250 nan 0.000 0.551 63 P HA 0.124 nan 4.420 nan 0.000 0.269 63 P C -0.946 176.494 177.300 0.233 0.000 1.252 63 P CA 0.194 63.398 63.100 0.173 0.000 0.780 63 P CB 0.344 31.983 31.700 -0.102 0.000 0.829 64 I N 3.927 124.798 120.570 0.501 0.000 2.512 64 I HA 0.256 4.432 4.170 0.010 0.000 0.287 64 I C -0.211 176.253 176.117 0.578 0.000 1.069 64 I CA -1.044 60.564 61.300 0.512 0.000 1.056 64 I CB 1.506 39.804 38.000 0.496 0.000 1.229 64 I HN 0.157 nan 8.210 nan 0.000 0.429 65 F N 8.686 128.862 119.950 0.377 0.000 2.571 65 F HA 0.256 4.862 4.527 0.131 0.000 0.384 65 F C -1.885 173.807 175.800 -0.180 0.000 1.058 65 F CA -1.649 56.405 58.000 0.091 0.000 1.200 65 F CB 0.405 39.490 39.000 0.140 0.000 1.077 65 F HN 0.234 nan 8.300 nan 0.000 0.558 66 P HA 0.008 nan 4.420 nan 0.000 0.262 66 P C 0.641 177.623 177.300 -0.529 0.000 1.182 66 P CA 0.634 63.166 63.100 -0.947 0.000 0.761 66 P CB 0.693 31.754 31.700 -1.065 0.000 0.795 67 G N 2.730 111.256 108.800 -0.457 0.000 2.432 67 G HA2 -0.226 3.740 3.960 0.010 0.000 0.219 67 G HA3 -0.226 3.740 3.960 0.010 0.000 0.219 67 G C 1.292 176.102 174.900 -0.151 0.000 1.135 67 G CA 0.956 45.704 45.100 -0.586 0.000 0.767 67 G HN 0.508 nan 8.290 nan 0.000 0.550 68 V N -1.246 118.571 119.914 -0.162 0.000 2.809 68 V HA 0.137 4.263 4.120 0.010 0.000 0.256 68 V C 2.457 178.509 176.094 -0.070 0.000 1.080 68 V CA 1.049 63.335 62.300 -0.022 0.000 1.102 68 V CB -0.350 31.437 31.823 -0.060 0.000 0.705 68 V HN 0.314 nan 8.190 nan 0.000 0.475 69 L N -0.633 120.465 121.223 -0.207 0.000 2.418 69 L HA 0.139 4.486 4.340 0.010 0.000 0.218 69 L C 2.472 179.415 176.870 0.122 0.000 1.125 69 L CA 1.013 55.732 54.840 -0.200 0.000 0.835 69 L CB -0.251 41.417 42.059 -0.652 0.000 0.953 69 L HN 0.293 nan 8.230 nan 0.000 0.454 70 I N -0.923 119.784 120.570 0.229 0.000 2.353 70 I HA -0.195 3.981 4.170 0.010 0.000 0.248 70 I C 2.371 178.642 176.117 0.256 0.000 1.119 70 I CA 0.752 62.303 61.300 0.419 0.000 1.417 70 I CB -0.067 38.197 38.000 0.441 0.000 1.078 70 I HN 0.002 nan 8.210 nan 0.000 0.421 71 V N 0.773 120.788 119.914 0.169 0.000 2.358 71 V HA -0.251 3.875 4.120 0.010 0.000 0.246 71 V C 2.503 178.532 176.094 -0.109 0.000 1.047 71 V CA 1.977 64.301 62.300 0.039 0.000 1.035 71 V CB -0.607 31.249 31.823 0.054 0.000 0.658 71 V HN 0.401 nan 8.190 nan 0.000 0.452 72 E N 1.321 121.466 120.200 -0.090 0.000 2.110 72 E HA -0.146 4.211 4.350 0.010 0.000 0.193 72 E C 2.183 178.645 176.600 -0.230 0.000 0.988 72 E CA 1.697 58.005 56.400 -0.154 0.000 0.804 72 E CB -0.810 28.837 29.700 -0.087 0.000 0.745 72 E HN 0.469 nan 8.360 nan 0.000 0.458 73 G N -0.046 108.629 108.800 -0.210 0.000 2.422 73 G HA2 -0.222 3.744 3.960 0.010 0.000 0.218 73 G HA3 -0.222 3.744 3.960 0.010 0.000 0.218 73 G C 1.592 175.848 174.900 -1.073 0.000 1.140 73 G CA 0.927 45.702 45.100 -0.541 0.000 0.775 73 G HN 0.269 nan 8.290 nan 0.000 0.545 74 M N 0.581 119.778 119.600 -0.673 0.000 2.200 74 M HA 0.131 4.617 4.480 0.010 0.000 0.265 74 M C 3.016 179.117 176.300 -0.332 0.000 1.066 74 M CA 1.061 56.083 55.300 -0.463 0.000 1.127 74 M CB -0.076 32.441 32.600 -0.138 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.408 122.985 122.820 -0.404 0.000 1.858 75 A HA -0.212 4.114 4.320 0.010 0.000 0.216 75 A C 2.000 179.499 177.584 -0.142 0.000 1.190 75 A CA 1.575 53.277 52.037 -0.560 0.000 0.617 75 A CB -0.769 17.605 19.000 -1.043 0.000 0.827 75 A HN 0.531 nan 8.150 nan 0.000 0.443 76 Q N -0.207 119.465 119.800 -0.214 0.000 2.135 76 Q HA -0.139 4.207 4.340 0.010 0.000 0.204 76 Q C 2.456 178.413 176.000 -0.071 0.000 0.981 76 Q CA 1.781 57.486 55.803 -0.163 0.000 0.856 76 Q CB -0.242 28.288 28.738 -0.346 0.000 0.902 76 Q HN 0.655 nan 8.270 nan 0.000 0.425 77 S N 0.284 115.880 115.700 -0.172 0.000 2.355 77 S HA -0.110 4.366 4.470 0.010 0.000 0.222 77 S C 1.968 176.611 174.600 0.072 0.000 1.031 77 S CA 1.104 59.258 58.200 -0.076 0.000 0.993 77 S CB -0.543 62.568 63.200 -0.148 0.000 0.859 77 S HN 0.637 nan 8.310 nan 0.000 0.453 78 G N 1.165 110.017 108.800 0.087 0.000 2.422 78 G HA2 -0.051 3.915 3.960 0.010 0.000 0.218 78 G HA3 -0.051 3.915 3.960 0.010 0.000 0.218 78 G C 1.416 176.429 174.900 0.189 0.000 1.146 78 G CA 0.919 46.126 45.100 0.178 0.000 0.769 78 G HN 0.560 nan 8.290 nan 0.000 0.547 79 G N 0.147 109.093 108.800 0.243 0.000 2.408 79 G HA2 -0.148 3.818 3.960 0.010 0.000 0.217 79 G HA3 -0.148 3.818 3.960 0.010 0.000 0.217 79 G C 1.585 176.533 174.900 0.081 0.000 1.150 79 G CA 0.685 45.866 45.100 0.135 0.000 0.776 79 G HN 0.375 nan 8.290 nan 0.000 0.542 80 F N 0.504 120.444 119.950 -0.015 0.000 2.186 80 F HA 0.036 4.576 4.527 0.020 0.000 0.299 80 F C 2.255 178.032 175.800 -0.039 0.000 1.090 80 F CA 0.995 58.974 58.000 -0.035 0.000 1.307 80 F CB 0.028 38.973 39.000 -0.091 0.000 1.019 80 F HN 0.133 nan 8.300 nan 0.000 0.489 81 L N 0.777 122.110 121.223 0.183 0.000 1.988 81 L HA -0.029 4.317 4.340 0.010 0.000 0.207 81 L C 2.529 179.287 176.870 -0.187 0.000 1.071 81 L CA 2.172 57.051 54.840 0.066 0.000 0.744 81 L CB -1.506 40.612 42.059 0.098 0.000 0.893 81 L HN 0.104 nan 8.230 nan 0.000 0.433 82 A N -0.704 121.927 122.820 -0.314 0.000 1.873 82 A HA -0.323 4.004 4.320 0.010 0.000 0.218 82 A C 2.330 179.451 177.584 -0.772 0.000 1.193 82 A CA 2.294 53.786 52.037 -0.909 0.000 0.629 82 A CB -1.429 17.083 19.000 -0.813 0.000 0.826 82 A HN 0.591 nan 8.150 nan 0.000 0.447 83 F N 1.782 121.454 119.950 -0.464 0.000 2.069 83 F HA -0.212 4.322 4.527 0.011 0.000 0.298 83 F C 2.803 178.483 175.800 -0.200 0.000 1.113 83 F CA 2.709 60.573 58.000 -0.228 0.000 1.214 83 F CB -0.696 38.172 39.000 -0.220 0.000 0.978 83 F HN 0.348 nan 8.300 nan 0.000 0.474 84 T N -2.786 111.598 114.554 -0.283 0.000 2.962 84 T HA -0.113 4.243 4.350 0.010 0.000 0.270 84 T C 2.103 176.641 174.700 -0.270 0.000 1.088 84 T CA 1.298 63.230 62.100 -0.280 0.000 1.127 84 T CB -0.755 67.985 68.868 -0.214 0.000 0.883 84 T HN 0.251 nan 8.240 nan 0.000 0.493 85 S N 1.560 117.059 115.700 -0.335 0.000 2.368 85 S HA 0.117 4.593 4.470 0.010 0.000 0.225 85 S C 1.900 176.280 174.600 -0.366 0.000 1.030 85 S CA 1.104 59.134 58.200 -0.283 0.000 0.999 85 S CB -0.415 62.598 63.200 -0.312 0.000 0.844 85 S HN 0.457 nan 8.310 nan 0.000 0.459 86 L N -0.992 119.855 121.223 -0.627 0.000 2.127 86 L HA 0.068 4.415 4.340 0.010 0.000 0.203 86 L C 1.880 178.210 176.870 -0.899 0.000 1.080 86 L CA 0.806 55.117 54.840 -0.882 0.000 0.768 86 L CB -0.201 40.951 42.059 -1.511 0.000 0.924 86 L HN 0.426 nan 8.230 nan 0.000 0.444 87 W N -0.058 120.908 121.300 -0.557 0.000 2.870 87 W HA 0.405 5.070 4.660 0.008 0.000 0.358 87 W C 1.117 177.423 176.519 -0.354 0.000 1.043 87 W CA 0.526 57.572 57.345 -0.499 0.000 1.692 87 W CB -0.354 28.657 29.460 -0.749 0.000 1.100 87 W HN 0.220 nan 8.180 nan 0.000 0.557 88 G N 2.102 110.822 108.800 -0.134 0.000 2.645 88 G HA2 -0.350 3.616 3.960 0.010 0.000 0.246 88 G HA3 -0.350 3.616 3.960 0.010 0.000 0.246 88 G C -0.803 174.174 174.900 0.129 0.000 1.322 88 G CA -0.262 44.854 45.100 0.027 0.000 0.898 88 G HN 0.089 nan 8.290 nan 0.000 0.573 89 F N 2.830 122.856 119.950 0.127 0.000 2.566 89 F HA 0.495 5.027 4.527 0.009 0.000 0.349 89 F C 0.308 176.214 175.800 0.177 0.000 1.245 89 F CA -0.406 57.710 58.000 0.194 0.000 1.169 89 F CB 0.254 39.451 39.000 0.328 0.000 1.470 89 F HN 0.346 nan 8.300 nan 0.000 0.634 90 D N 7.550 127.862 120.400 -0.146 0.000 2.408 90 D HA 0.270 4.916 4.640 0.010 0.000 0.261 90 D C -2.134 174.047 176.300 -0.198 0.000 1.190 90 D CA -2.002 51.914 54.000 -0.139 0.000 0.910 90 D CB 1.811 42.610 40.800 -0.001 0.000 1.097 90 D HN 0.182 nan 8.370 nan 0.000 0.522 91 P HA -0.111 nan 4.420 nan 0.000 0.215 91 P C 1.057 178.251 177.300 -0.178 0.000 1.153 91 P CA 1.060 63.985 63.100 -0.291 0.000 0.853 91 P CB 0.622 32.170 31.700 -0.254 0.000 0.788 92 E N -0.785 119.335 120.200 -0.132 0.000 2.038 92 E HA -0.161 4.195 4.350 0.010 0.000 0.195 92 E C 1.950 178.472 176.600 -0.129 0.000 1.000 92 E CA 1.015 57.351 56.400 -0.106 0.000 0.803 92 E CB -0.488 29.167 29.700 -0.075 0.000 0.750 92 E HN 0.134 nan 8.360 nan 0.000 0.448 93 I N 1.022 121.511 120.570 -0.135 0.000 2.315 93 I HA -0.203 3.973 4.170 0.010 0.000 0.248 93 I C 2.506 178.503 176.117 -0.201 0.000 1.117 93 I CA 0.966 62.135 61.300 -0.217 0.000 1.404 93 I CB -1.367 36.413 38.000 -0.368 0.000 1.071 93 I HN 0.043 nan 8.210 nan 0.000 0.419 94 A N 1.107 123.852 122.820 -0.126 0.000 1.997 94 A HA -0.251 4.076 4.320 0.010 0.000 0.221 94 A C 2.261 179.626 177.584 -0.365 0.000 1.172 94 A CA 1.783 53.544 52.037 -0.459 0.000 0.645 94 A CB -0.592 18.060 19.000 -0.580 0.000 0.813 94 A HN 0.420 nan 8.150 nan 0.000 0.454 95 K N -0.709 119.547 120.400 -0.239 0.000 2.439 95 K HA -0.041 4.285 4.320 0.010 0.000 0.197 95 K C 1.393 177.894 176.600 -0.164 0.000 1.041 95 K CA 1.337 57.514 56.287 -0.182 0.000 0.970 95 K CB -0.109 32.310 32.500 -0.134 0.000 0.773 95 K HN 0.712 nan 8.250 nan 0.000 0.479 96 T N -1.486 112.956 114.554 -0.186 0.000 3.105 96 T HA 0.189 4.545 4.350 0.010 0.000 0.253 96 T C 0.255 174.853 174.700 -0.170 0.000 1.047 96 T CA -0.433 61.571 62.100 -0.160 0.000 0.944 96 T CB 0.240 69.013 68.868 -0.158 0.000 1.016 96 T HN -0.197 nan 8.240 nan 0.000 0.544 97 K N 0.811 121.092 120.400 -0.199 0.000 2.443 97 K HA 0.717 5.043 4.320 0.010 0.000 0.251 97 K C -1.545 174.979 176.600 -0.126 0.000 0.972 97 K CA -0.991 55.199 56.287 -0.161 0.000 0.833 97 K CB 2.629 35.002 32.500 -0.211 0.000 1.317 97 K HN 0.170 nan 8.250 nan 0.000 0.441 98 I N 0.441 120.983 120.570 -0.046 0.000 2.571 98 I HA 0.229 4.406 4.170 0.010 0.000 0.289 98 I C -1.590 174.550 176.117 0.037 0.000 1.115 98 I CA -0.748 60.546 61.300 -0.009 0.000 1.045 98 I CB 2.026 40.044 38.000 0.030 0.000 1.238 98 I HN 0.265 nan 8.210 nan 0.000 0.424 99 V N 9.346 129.266 119.914 0.010 0.000 2.277 99 V HA 0.350 4.476 4.120 0.010 0.000 0.269 99 V C -0.623 175.454 176.094 -0.028 0.000 1.036 99 V CA -0.469 61.788 62.300 -0.072 0.000 0.821 99 V CB 0.051 31.817 31.823 -0.095 0.000 1.052 99 V HN 0.631 nan 8.190 nan 0.000 0.462 100 Y N 2.753 122.993 120.300 -0.101 0.000 2.488 100 Y HA 0.840 5.395 4.550 0.009 0.000 0.325 100 Y C -0.886 174.921 175.900 -0.155 0.000 1.204 100 Y CA -1.902 56.187 58.100 -0.020 0.000 1.229 100 Y CB 0.908 39.377 38.460 0.015 0.000 1.274 100 Y HN 0.329 nan 8.280 nan 0.000 0.493 101 F N 2.164 122.221 119.950 0.179 0.000 2.420 101 F HA 0.422 4.958 4.527 0.014 0.000 0.342 101 F C 0.897 176.786 175.800 0.149 0.000 1.113 101 F CA -0.619 57.428 58.000 0.077 0.000 1.059 101 F CB 1.905 40.951 39.000 0.078 0.000 1.128 101 F HN 0.607 nan 8.300 nan 0.000 0.475 102 M N 0.478 120.183 119.600 0.175 0.000 2.412 102 M HA 0.090 4.576 4.480 0.010 0.000 0.263 102 M C 0.502 176.908 176.300 0.177 0.000 1.122 102 M CA 0.723 56.131 55.300 0.179 0.000 1.179 102 M CB 0.122 32.770 32.600 0.080 0.000 1.335 102 M HN 0.658 nan 8.290 nan 0.000 0.465 103 T N -1.288 113.376 114.554 0.182 0.000 2.865 103 T HA 0.777 5.133 4.350 0.010 0.000 0.294 103 T C -0.716 174.080 174.700 0.161 0.000 1.119 103 T CA -0.836 61.351 62.100 0.145 0.000 1.007 103 T CB 2.395 71.324 68.868 0.101 0.000 1.225 103 T HN 0.098 nan 8.240 nan 0.000 0.515 104 I N 0.874 121.503 120.570 0.097 0.000 2.680 104 I HA 0.575 4.751 4.170 0.010 0.000 0.291 104 I C -1.510 174.629 176.117 0.037 0.000 1.244 104 I CA -0.600 60.735 61.300 0.058 0.000 1.042 104 I CB 2.392 40.406 38.000 0.023 0.000 1.277 104 I HN 0.748 nan 8.210 nan 0.000 0.423 105 D N 4.407 124.820 120.400 0.022 0.000 2.643 105 D HA 0.393 5.039 4.640 0.010 0.000 0.283 105 D C -0.924 175.368 176.300 -0.014 0.000 1.242 105 D CA -0.269 53.737 54.000 0.009 0.000 0.863 105 D CB 1.550 42.362 40.800 0.021 0.000 1.382 105 D HN 0.275 nan 8.370 nan 0.000 0.444 106 K N -0.275 120.113 120.400 -0.021 0.000 3.156 106 K HA -0.086 4.240 4.320 0.010 0.000 0.266 106 K C -0.713 175.839 176.600 -0.080 0.000 0.966 106 K CA 0.341 56.605 56.287 -0.037 0.000 0.719 106 K CB -2.401 30.086 32.500 -0.021 0.000 1.333 106 K HN 0.217 nan 8.250 nan 0.000 0.468 107 V N 0.677 120.519 119.914 -0.119 0.000 2.509 107 V HA 0.335 4.461 4.120 0.010 0.000 0.284 107 V C 0.609 176.502 176.094 -0.335 0.000 1.047 107 V CA -0.205 61.946 62.300 -0.248 0.000 0.952 107 V CB 1.497 33.158 31.823 -0.270 0.000 0.988 107 V HN 0.239 nan 8.190 nan 0.000 0.469 108 K N 4.364 124.489 120.400 -0.459 0.000 2.535 108 K HA 0.566 4.893 4.320 0.010 0.000 0.251 108 K C -1.688 174.640 176.600 -0.453 0.000 0.942 108 K CA -0.412 55.658 56.287 -0.362 0.000 0.798 108 K CB 2.320 34.736 32.500 -0.141 0.000 1.267 108 K HN 0.438 nan 8.250 nan 0.000 0.434 109 F N 1.884 121.866 119.950 0.054 0.000 2.427 109 F HA 0.445 4.976 4.527 0.008 0.000 0.346 109 F C 1.320 177.155 175.800 0.058 0.000 1.120 109 F CA -0.644 57.395 58.000 0.065 0.000 1.033 109 F CB 1.648 40.695 39.000 0.077 0.000 1.126 109 F HN 0.393 nan 8.300 nan 0.000 0.462 110 R N 2.113 122.743 120.500 0.218 0.000 2.225 110 R HA 0.435 4.781 4.340 0.010 0.000 0.194 110 R C -0.300 176.078 176.300 0.130 0.000 0.949 110 R CA 0.319 56.502 56.100 0.138 0.000 1.088 110 R CB 0.768 31.120 30.300 0.086 0.000 1.106 110 R HN 0.468 nan 8.270 nan 0.000 0.566 111 I N 2.681 123.338 120.570 0.145 0.000 2.582 111 I HA 0.313 4.489 4.170 0.010 0.000 0.292 111 I C -2.440 173.759 176.117 0.136 0.000 1.066 111 I CA -2.628 58.742 61.300 0.117 0.000 1.053 111 I CB 2.606 40.658 38.000 0.087 0.000 1.241 111 I HN -0.143 nan 8.210 nan 0.000 0.421 112 P HA 0.150 nan 4.420 nan 0.000 0.276 112 P C -0.717 176.667 177.300 0.140 0.000 1.230 112 P CA -0.162 63.020 63.100 0.138 0.000 0.776 112 P CB 1.281 33.059 31.700 0.129 0.000 0.888 113 V N 3.874 123.896 119.914 0.181 0.000 2.407 113 V HA 0.384 4.511 4.120 0.010 0.000 0.278 113 V C 0.986 177.205 176.094 0.208 0.000 1.037 113 V CA -0.019 62.383 62.300 0.169 0.000 0.900 113 V CB 1.052 32.986 31.823 0.185 0.000 0.983 113 V HN 0.827 nan 8.190 nan 0.000 0.459 114 T N 3.487 118.116 114.554 0.124 0.000 2.907 114 T HA 0.644 5.001 4.350 0.010 0.000 0.290 114 T C -3.060 171.654 174.700 0.024 0.000 1.066 114 T CA -2.697 59.455 62.100 0.086 0.000 1.012 114 T CB 2.059 70.952 68.868 0.041 0.000 1.184 114 T HN 0.329 nan 8.240 nan 0.000 0.522 115 P HA 0.334 nan 4.420 nan 0.000 0.264 115 P C 1.023 178.317 177.300 -0.011 0.000 1.193 115 P CA 1.338 64.403 63.100 -0.057 0.000 0.763 115 P CB 0.269 31.896 31.700 -0.121 0.000 0.810 116 G N 1.978 110.784 108.800 0.011 0.000 2.253 116 G HA2 -0.149 3.817 3.960 0.010 0.000 0.209 116 G HA3 -0.149 3.817 3.960 0.010 0.000 0.209 116 G C -0.161 174.733 174.900 -0.011 0.000 0.997 116 G CA -0.446 44.655 45.100 0.001 0.000 0.640 116 G HN 0.484 nan 8.290 nan 0.000 0.496 117 D N 0.289 120.680 120.400 -0.016 0.000 2.264 117 D HA 0.506 5.152 4.640 0.010 0.000 0.249 117 D C 0.570 176.834 176.300 -0.059 0.000 1.070 117 D CA -0.234 53.745 54.000 -0.036 0.000 0.912 117 D CB 1.204 41.986 40.800 -0.030 0.000 1.193 117 D HN 0.406 nan 8.370 nan 0.000 0.427 118 R N 2.305 122.755 120.500 -0.082 0.000 2.233 118 R HA 0.275 4.621 4.340 0.010 0.000 0.334 118 R C -0.963 175.256 176.300 -0.134 0.000 1.037 118 R CA -0.754 55.280 56.100 -0.111 0.000 0.920 118 R CB 0.091 30.267 30.300 -0.207 0.000 1.137 118 R HN 0.196 nan 8.270 nan 0.000 0.492 119 L N 4.058 125.184 121.223 -0.161 0.000 2.363 119 L HA 0.231 4.577 4.340 0.010 0.000 0.286 119 L C -0.362 176.266 176.870 -0.404 0.000 1.106 119 L CA 0.491 55.173 54.840 -0.262 0.000 0.859 119 L CB 0.775 42.625 42.059 -0.347 0.000 1.223 119 L HN 0.632 nan 8.230 nan 0.000 0.446 120 E N 4.132 124.179 120.200 -0.254 0.000 2.200 120 E HA 0.197 4.554 4.350 0.010 0.000 0.283 120 E C -1.361 175.135 176.600 -0.173 0.000 1.015 120 E CA -0.497 55.781 56.400 -0.204 0.000 0.819 120 E CB 0.653 30.355 29.700 0.003 0.000 1.081 120 E HN 0.539 nan 8.360 nan 0.000 0.397 121 Y N 2.591 122.892 120.300 0.003 0.000 2.326 121 Y HA 0.237 4.797 4.550 0.017 0.000 0.337 121 Y C 0.203 176.027 175.900 -0.127 0.000 1.023 121 Y CA -0.739 57.367 58.100 0.010 0.000 1.143 121 Y CB 1.047 39.499 38.460 -0.012 0.000 1.183 121 Y HN 0.415 nan 8.280 nan 0.000 0.485 122 H N 5.187 124.370 119.070 0.188 0.000 2.786 122 H HA 0.306 4.868 4.556 0.009 0.000 0.284 122 H C -1.068 174.328 175.328 0.113 0.000 1.104 122 H CA -0.483 55.638 56.048 0.122 0.000 1.339 122 H CB 1.008 30.819 29.762 0.082 0.000 1.427 122 H HN 0.402 nan 8.280 nan 0.000 0.497 123 L N 2.975 124.303 121.223 0.174 0.000 2.342 123 L HA 0.388 4.734 4.340 0.010 0.000 0.271 123 L C 0.456 177.410 176.870 0.139 0.000 1.008 123 L CA -0.608 54.320 54.840 0.146 0.000 0.818 123 L CB 2.178 44.312 42.059 0.124 0.000 1.296 123 L HN 0.710 nan 8.230 nan 0.000 0.427 124 E N 0.862 121.144 120.200 0.136 0.000 2.369 124 E HA 0.553 4.910 4.350 0.010 0.000 0.270 124 E C -1.439 175.250 176.600 0.148 0.000 0.909 124 E CA -0.896 55.583 56.400 0.132 0.000 0.775 124 E CB 2.264 32.029 29.700 0.110 0.000 1.270 124 E HN 0.146 nan 8.360 nan 0.000 0.445 125 V N 3.692 123.705 119.914 0.166 0.000 2.405 125 V HA 0.023 4.149 4.120 0.010 0.000 0.264 125 V C 1.218 177.381 176.094 0.114 0.000 1.048 125 V CA -0.026 62.388 62.300 0.191 0.000 0.966 125 V CB 0.190 32.164 31.823 0.251 0.000 1.015 125 V HN 0.724 nan 8.190 nan 0.000 0.477 126 L N 4.358 125.636 121.223 0.092 0.000 2.095 126 L HA 0.101 4.448 4.340 0.010 0.000 0.204 126 L C 1.000 177.867 176.870 -0.006 0.000 1.080 126 L CA 1.176 56.041 54.840 0.043 0.000 0.759 126 L CB -0.200 41.884 42.059 0.042 0.000 0.914 126 L HN 0.778 nan 8.230 nan 0.000 0.439 127 K N -0.593 119.790 120.400 -0.029 0.000 2.660 127 K HA 0.437 4.763 4.320 0.010 0.000 0.285 127 K C -1.508 174.956 176.600 -0.227 0.000 0.997 127 K CA -0.900 55.296 56.287 -0.152 0.000 0.861 127 K CB 1.669 34.077 32.500 -0.154 0.000 1.469 127 K HN 0.101 nan 8.250 nan 0.000 0.395 128 H N -0.586 118.194 119.070 -0.483 0.000 3.046 128 H HA 0.625 5.187 4.556 0.011 0.000 0.363 128 H C -1.840 173.150 175.328 -0.562 0.000 1.203 128 H CA -0.927 54.641 56.048 -0.800 0.000 1.169 128 H CB 2.417 31.031 29.762 -1.913 0.000 1.851 128 H HN 0.741 nan 8.280 nan 0.000 0.546 129 K N 2.981 123.158 120.400 -0.371 0.000 2.656 129 K HA 0.446 4.772 4.320 0.010 0.000 0.253 129 K C 0.353 176.904 176.600 -0.083 0.000 1.002 129 K CA 0.262 56.416 56.287 -0.222 0.000 0.880 129 K CB 1.211 33.604 32.500 -0.178 0.000 1.232 129 K HN 1.202 nan 8.250 nan 0.000 0.456 130 G N 3.525 112.318 108.800 -0.011 0.000 2.561 130 G HA2 -0.308 3.659 3.960 0.010 0.000 0.289 130 G HA3 -0.308 3.659 3.960 0.010 0.000 0.289 130 G C 0.418 175.422 174.900 0.172 0.000 1.169 130 G CA 0.337 45.473 45.100 0.060 0.000 0.980 130 G HN 0.517 nan 8.290 nan 0.000 0.550 131 M N 0.698 120.397 119.600 0.166 0.000 2.494 131 M HA 0.418 4.904 4.480 0.010 0.000 0.232 131 M C 0.898 177.362 176.300 0.272 0.000 1.137 131 M CA 0.389 55.833 55.300 0.240 0.000 1.012 131 M CB -0.441 32.249 32.600 0.149 0.000 1.567 131 M HN 0.327 nan 8.290 nan 0.000 0.486 132 I N 0.176 120.868 120.570 0.204 0.000 2.328 132 I HA 0.182 4.358 4.170 0.010 0.000 0.287 132 I C -1.213 174.983 176.117 0.131 0.000 1.012 132 I CA -0.381 60.997 61.300 0.130 0.000 1.195 132 I CB 0.835 38.846 38.000 0.019 0.000 1.350 132 I HN 0.122 nan 8.210 nan 0.000 0.464 133 W N 5.158 126.427 121.300 -0.051 0.000 2.632 133 W HA 0.504 5.171 4.660 0.011 0.000 0.328 133 W C -0.444 176.079 176.519 0.006 0.000 1.044 133 W CA -0.510 56.836 57.345 0.002 0.000 1.225 133 W CB 1.251 30.695 29.460 -0.027 0.000 1.396 133 W HN 0.307 nan 8.180 nan 0.000 0.499 134 Q N 2.689 122.597 119.800 0.180 0.000 2.341 134 Q HA 0.540 4.886 4.340 0.010 0.000 0.268 134 Q C -0.332 175.774 176.000 0.178 0.000 1.013 134 Q CA -0.824 55.069 55.803 0.150 0.000 0.798 134 Q CB 2.178 30.957 28.738 0.069 0.000 1.253 134 Q HN 0.432 nan 8.270 nan 0.000 0.457 135 V N -0.937 119.103 119.914 0.209 0.000 3.103 135 V HA 1.059 5.186 4.120 0.010 0.000 0.318 135 V C -0.077 176.102 176.094 0.141 0.000 1.114 135 V CA -0.590 61.824 62.300 0.190 0.000 1.020 135 V CB 1.882 33.840 31.823 0.225 0.000 1.085 135 V HN 0.749 nan 8.190 nan 0.000 0.446 136 G N -1.089 107.782 108.800 0.118 0.000 2.646 136 G HA2 0.884 4.850 3.960 0.010 0.000 0.291 136 G HA3 0.884 4.850 3.960 0.010 0.000 0.291 136 G C -0.444 174.510 174.900 0.091 0.000 1.445 136 G CA 0.198 45.350 45.100 0.088 0.000 0.814 136 G HN 1.931 nan 8.290 nan 0.000 0.495 137 G N -1.210 107.638 108.800 0.079 0.000 2.455 137 G HA2 0.730 4.696 3.960 0.010 0.000 0.223 137 G HA3 0.730 4.696 3.960 0.010 0.000 0.223 137 G C -0.342 174.612 174.900 0.090 0.000 1.226 137 G CA 1.170 46.328 45.100 0.097 0.000 0.948 137 G HN 1.999 nan 8.290 nan 0.000 0.478 138 T N -2.279 112.355 114.554 0.133 0.000 2.865 138 T HA 0.872 5.229 4.350 0.010 0.000 0.294 138 T C -0.454 174.369 174.700 0.206 0.000 1.119 138 T CA 0.201 62.373 62.100 0.120 0.000 1.007 138 T CB 1.720 70.618 68.868 0.050 0.000 1.225 138 T HN 2.163 nan 8.240 nan 0.000 0.515 139 A N 0.991 123.919 122.820 0.181 0.000 2.303 139 A HA 0.741 5.067 4.320 0.010 0.000 0.320 139 A C -0.517 177.146 177.584 0.131 0.000 1.192 139 A CA -0.749 51.415 52.037 0.211 0.000 0.821 139 A CB 0.931 20.075 19.000 0.239 0.000 1.188 139 A HN 0.779 nan 8.150 nan 0.000 0.492 140 Q N 0.752 120.621 119.800 0.115 0.000 2.372 140 Q HA 0.627 4.973 4.340 0.010 0.000 0.273 140 Q C -1.450 174.560 176.000 0.015 0.000 1.078 140 Q CA -0.845 54.989 55.803 0.053 0.000 0.806 140 Q CB 3.001 31.747 28.738 0.014 0.000 1.332 140 Q HN 0.474 nan 8.270 nan 0.000 0.435 141 V N 2.151 122.066 119.914 0.001 0.000 2.443 141 V HA 0.152 4.278 4.120 0.010 0.000 0.293 141 V C -0.414 175.667 176.094 -0.022 0.000 1.021 141 V CA -0.477 61.811 62.300 -0.020 0.000 0.848 141 V CB 1.407 33.225 31.823 -0.008 0.000 0.998 141 V HN 0.967 nan 8.190 nan 0.000 0.424 142 D N 4.586 124.963 120.400 -0.038 0.000 2.697 142 D HA -0.162 4.484 4.640 0.010 0.000 0.238 142 D C 1.285 177.569 176.300 -0.027 0.000 1.152 142 D CA 1.974 55.953 54.000 -0.036 0.000 0.666 142 D CB -1.012 39.770 40.800 -0.031 0.000 1.037 142 D HN 1.494 nan 8.370 nan 0.000 0.423 143 G N -0.394 108.390 108.800 -0.027 0.000 2.245 143 G HA2 -0.340 3.626 3.960 0.010 0.000 0.264 143 G HA3 -0.340 3.626 3.960 0.010 0.000 0.264 143 G C 0.257 175.132 174.900 -0.041 0.000 0.985 143 G CA 0.767 45.846 45.100 -0.036 0.000 0.625 143 G HN 0.574 nan 8.290 nan 0.000 0.536 144 K N 0.647 121.032 120.400 -0.025 0.000 2.130 144 K HA 0.625 4.951 4.320 0.010 0.000 0.268 144 K C 0.190 176.785 176.600 -0.010 0.000 0.983 144 K CA -0.830 55.447 56.287 -0.016 0.000 0.893 144 K CB 2.434 34.934 32.500 -0.001 0.000 1.066 144 K HN 0.095 nan 8.250 nan 0.000 0.450 145 V N 3.164 123.073 119.914 -0.008 0.000 2.470 145 V HA -0.029 4.098 4.120 0.010 0.000 0.276 145 V C 1.437 177.556 176.094 0.043 0.000 1.040 145 V CA -0.048 62.257 62.300 0.008 0.000 1.008 145 V CB 0.749 32.572 31.823 -0.000 0.000 0.990 145 V HN 0.690 nan 8.190 nan 0.000 0.477 146 V N 2.356 122.314 119.914 0.072 0.000 3.565 146 V HA 0.768 4.895 4.120 0.010 0.000 0.260 146 V C 0.576 176.769 176.094 0.164 0.000 1.231 146 V CA 0.776 63.145 62.300 0.115 0.000 1.100 146 V CB 0.036 31.933 31.823 0.123 0.000 0.807 146 V HN 0.940 nan 8.190 nan 0.000 0.454 147 A N 0.683 123.581 122.820 0.129 0.000 2.601 147 A HA 0.781 5.107 4.320 0.010 0.000 0.291 147 A C -1.257 176.346 177.584 0.031 0.000 1.075 147 A CA -0.308 51.786 52.037 0.095 0.000 0.671 147 A CB 1.311 20.437 19.000 0.209 0.000 1.277 147 A HN 0.631 nan 8.150 nan 0.000 0.417 148 E N -0.172 119.996 120.200 -0.054 0.000 2.366 148 E HA 0.781 5.137 4.350 0.010 0.000 0.278 148 E C -0.733 175.817 176.600 -0.083 0.000 0.923 148 E CA -0.727 55.652 56.400 -0.035 0.000 0.761 148 E CB 2.139 31.822 29.700 -0.029 0.000 1.231 148 E HN 1.984 nan 8.360 nan 0.000 0.443 149 A N 1.814 124.613 122.820 -0.035 0.000 2.608 149 A HA 0.564 4.890 4.320 0.010 0.000 0.292 149 A C -1.604 175.979 177.584 -0.001 0.000 1.066 149 A CA -0.826 51.184 52.037 -0.044 0.000 0.676 149 A CB 1.873 20.837 19.000 -0.060 0.000 1.277 149 A HN 0.622 nan 8.150 nan 0.000 0.413 150 E N -0.056 120.147 120.200 0.005 0.000 2.222 150 E HA 0.647 5.003 4.350 0.010 0.000 0.267 150 E C -1.698 174.938 176.600 0.060 0.000 0.884 150 E CA -0.576 55.848 56.400 0.040 0.000 0.764 150 E CB 2.066 31.788 29.700 0.036 0.000 1.169 150 E HN 0.463 nan 8.360 nan 0.000 0.413 151 L N 1.896 123.189 121.223 0.118 0.000 2.393 151 L HA 0.522 4.868 4.340 0.010 0.000 0.260 151 L C -0.696 176.347 176.870 0.289 0.000 1.002 151 L CA -0.730 54.234 54.840 0.207 0.000 0.818 151 L CB 1.654 43.827 42.059 0.190 0.000 1.369 151 L HN 0.296 nan 8.230 nan 0.000 0.412 152 K N 1.192 121.784 120.400 0.320 0.000 2.559 152 K HA 0.864 5.190 4.320 0.010 0.000 0.249 152 K C -1.119 175.499 176.600 0.029 0.000 0.958 152 K CA -0.342 56.048 56.287 0.173 0.000 0.901 152 K CB 1.485 34.045 32.500 0.100 0.000 1.124 152 K HN 0.812 nan 8.250 nan 0.000 0.437 153 A N 3.551 126.243 122.820 -0.213 0.000 2.256 153 A HA 0.777 5.103 4.320 0.010 0.000 0.318 153 A C -0.804 176.540 177.584 -0.400 0.000 1.103 153 A CA -0.779 50.831 52.037 -0.713 0.000 0.860 153 A CB 0.956 19.289 19.000 -1.112 0.000 1.182 153 A HN 0.792 nan 8.150 nan 0.000 0.501 154 M N 1.009 120.265 119.600 -0.572 0.000 2.213 154 M HA 0.589 5.075 4.480 0.010 0.000 0.286 154 M C -1.997 174.083 176.300 -0.367 0.000 1.008 154 M CA 0.012 55.049 55.300 -0.438 0.000 0.937 154 M CB 1.108 33.308 32.600 -0.667 0.000 1.600 154 M HN 0.450 nan 8.290 nan 0.000 0.450 155 I N 4.895 125.396 120.570 -0.115 0.000 2.315 155 I HA 0.775 4.952 4.170 0.010 0.000 0.291 155 I C 0.037 176.193 176.117 0.066 0.000 1.006 155 I CA -0.452 60.847 61.300 -0.002 0.000 1.265 155 I CB 0.995 39.066 38.000 0.118 0.000 1.387 155 I HN 0.928 nan 8.210 nan 0.000 0.475 156 A N 5.898 128.764 122.820 0.078 0.000 2.483 156 A HA 0.654 4.980 4.320 0.010 0.000 0.286 156 A C -0.699 176.922 177.584 0.062 0.000 1.207 156 A CA -0.711 51.387 52.037 0.102 0.000 0.764 156 A CB 1.248 20.348 19.000 0.168 0.000 1.341 156 A HN 0.555 nan 8.150 nan 0.000 0.428 157 E N 0.883 121.110 120.200 0.045 0.000 2.316 157 E HA 0.235 4.591 4.350 0.010 0.000 0.275 157 E C 0.073 176.667 176.600 -0.009 0.000 1.029 157 E CA -0.156 56.244 56.400 0.000 0.000 0.871 157 E CB 1.170 30.872 29.700 0.003 0.000 1.022 157 E HN 0.530 nan 8.360 nan 0.000 0.418 158 R N 0.000 120.475 120.500 -0.042 0.000 2.786 158 R HA 0.000 4.346 4.340 0.010 0.000 0.208 158 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 158 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535