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 3b7j_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 ELKAMIAERE 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 0.000 174.509 174.600 -0.151 0.000 1.055 10 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 10 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 11 Q N 0.907 120.462 119.800 -0.408 0.000 2.357 11 Q HA 0.531 4.868 4.340 -0.006 0.000 0.266 11 Q C -1.918 173.694 176.000 -0.646 0.000 1.021 11 Q CA -0.388 55.186 55.803 -0.382 0.000 0.784 11 Q CB 0.834 29.395 28.738 -0.294 0.000 1.243 11 Q HN 0.367 nan 8.270 nan 0.000 0.465 12 F N 2.497 122.207 119.950 -0.400 0.000 2.480 12 F HA 0.516 5.037 4.527 -0.011 0.000 0.329 12 F C -0.231 175.366 175.800 -0.338 0.000 1.091 12 F CA -0.547 57.256 58.000 -0.329 0.000 0.972 12 F CB 0.959 39.828 39.000 -0.218 0.000 1.150 12 F HN 0.404 nan 8.300 nan 0.000 0.467 13 F N 1.658 121.831 119.950 0.372 0.000 2.518 13 F HA 0.367 4.888 4.527 -0.011 0.000 0.338 13 F C 1.419 177.304 175.800 0.141 0.000 1.065 13 F CA -0.773 57.341 58.000 0.191 0.000 1.012 13 F CB 0.382 39.469 39.000 0.145 0.000 1.297 13 F HN 0.366 nan 8.300 nan 0.000 0.489 14 I N 1.274 121.981 120.570 0.229 0.000 2.181 14 I HA -0.327 3.839 4.170 -0.006 0.000 0.247 14 I C 1.909 178.095 176.117 0.116 0.000 1.081 14 I CA 1.906 63.274 61.300 0.113 0.000 1.340 14 I CB -0.486 37.560 38.000 0.077 0.000 1.036 14 I HN 0.663 nan 8.210 nan 0.000 0.417 15 E N -0.612 119.634 120.200 0.076 0.000 2.085 15 E HA -0.261 4.086 4.350 -0.006 0.000 0.194 15 E C 2.085 178.713 176.600 0.047 0.000 0.994 15 E CA 2.100 58.493 56.400 -0.012 0.000 0.801 15 E CB -0.616 28.992 29.700 -0.154 0.000 0.743 15 E HN 0.699 nan 8.360 nan 0.000 0.453 16 H N -0.097 119.141 119.070 0.280 0.000 2.357 16 H HA 0.038 4.589 4.556 -0.009 0.000 0.301 16 H C 1.989 177.609 175.328 0.487 0.000 1.082 16 H CA 1.249 57.561 56.048 0.440 0.000 1.342 16 H CB -0.113 29.836 29.762 0.311 0.000 1.389 16 H HN 0.070 nan 8.280 nan 0.000 0.511 17 I N 0.447 121.246 120.570 0.383 0.000 2.163 17 I HA -0.274 3.893 4.170 -0.006 0.000 0.243 17 I C 1.810 178.065 176.117 0.229 0.000 1.085 17 I CA 1.206 62.653 61.300 0.245 0.000 1.347 17 I CB -0.288 37.728 38.000 0.026 0.000 1.044 17 I HN 0.218 nan 8.210 nan 0.000 0.408 18 L N 0.012 121.339 121.223 0.173 0.000 2.187 18 L HA -0.241 4.095 4.340 -0.006 0.000 0.213 18 L C 2.430 179.366 176.870 0.110 0.000 1.100 18 L CA 1.305 56.217 54.840 0.121 0.000 0.765 18 L CB -0.492 41.621 42.059 0.089 0.000 0.904 18 L HN 0.352 nan 8.230 nan 0.000 0.437 19 Q N -0.930 118.970 119.800 0.167 0.000 2.331 19 Q HA -0.032 4.304 4.340 -0.006 0.000 0.203 19 Q C 1.849 177.833 176.000 -0.028 0.000 0.944 19 Q CA 0.622 56.473 55.803 0.081 0.000 0.892 19 Q CB 0.447 29.268 28.738 0.138 0.000 0.983 19 Q HN 0.457 nan 8.270 nan 0.000 0.482 20 I N -0.149 120.454 120.570 0.056 0.000 2.899 20 I HA 0.048 4.214 4.170 -0.006 0.000 0.257 20 I C 0.921 176.945 176.117 -0.155 0.000 1.115 20 I CA 0.583 61.803 61.300 -0.133 0.000 1.451 20 I CB -0.368 37.620 38.000 -0.019 0.000 1.251 20 I HN 0.086 nan 8.210 nan 0.000 0.456 21 L N 3.408 124.663 121.223 0.053 0.000 2.371 21 L HA 0.177 4.513 4.340 -0.006 0.000 0.272 21 L C -1.174 175.754 176.870 0.097 0.000 1.124 21 L CA -1.089 53.821 54.840 0.118 0.000 0.816 21 L CB 0.632 42.820 42.059 0.215 0.000 1.129 21 L HN -0.012 nan 8.230 nan 0.000 0.448 22 P HA -0.032 nan 4.420 nan 0.000 0.240 22 P C 0.008 177.278 177.300 -0.050 0.000 1.190 22 P CA 0.313 63.382 63.100 -0.052 0.000 0.781 22 P CB 0.124 31.738 31.700 -0.143 0.000 0.931 23 H N 0.823 119.889 119.070 -0.007 0.000 2.928 23 H HA 0.249 4.804 4.556 -0.002 0.000 0.338 23 H C 1.086 176.421 175.328 0.012 0.000 1.047 23 H CA 0.667 56.715 56.048 0.000 0.000 1.435 23 H CB 0.281 30.044 29.762 0.000 0.000 1.428 23 H HN -0.060 nan 8.280 nan 0.000 0.590 24 R N 1.221 121.788 120.500 0.112 0.000 2.922 24 R HA 0.213 4.549 4.340 -0.006 0.000 0.256 24 R C -0.799 175.572 176.300 0.118 0.000 1.138 24 R CA -1.318 54.846 56.100 0.108 0.000 0.995 24 R CB 0.885 31.232 30.300 0.078 0.000 1.226 24 R HN 0.639 nan 8.270 nan 0.000 0.481 25 Y N 3.604 123.917 120.300 0.022 0.000 2.712 25 Y HA 0.065 4.602 4.550 -0.021 0.000 0.333 25 Y C -1.223 174.678 175.900 0.001 0.000 1.225 25 Y CA -0.500 57.607 58.100 0.011 0.000 1.499 25 Y CB 0.571 39.034 38.460 0.005 0.000 1.288 25 Y HN 0.292 nan 8.280 nan 0.000 0.575 26 P HA 0.174 nan 4.420 nan 0.000 0.240 26 P C -0.512 176.555 177.300 -0.388 0.000 1.854 26 P CA 0.102 62.601 63.100 -1.001 0.000 1.081 26 P CB 0.363 31.248 31.700 -1.359 0.000 1.646 27 M N -0.097 119.406 119.600 -0.162 0.000 2.416 27 M HA 0.199 4.675 4.480 -0.006 0.000 0.337 27 M C -0.032 176.292 176.300 0.039 0.000 1.074 27 M CA -0.501 54.769 55.300 -0.050 0.000 0.968 27 M CB 0.501 33.099 32.600 -0.003 0.000 1.472 27 M HN 0.023 nan 8.290 nan 0.000 0.539 28 L N 2.108 123.353 121.223 0.037 0.000 2.270 28 L HA 0.367 4.704 4.340 -0.006 0.000 0.286 28 L C -0.150 176.721 176.870 0.002 0.000 1.059 28 L CA 0.379 55.241 54.840 0.037 0.000 0.839 28 L CB 0.099 42.206 42.059 0.079 0.000 1.221 28 L HN 0.225 nan 8.230 nan 0.000 0.431 29 L N 6.088 127.290 121.223 -0.035 0.000 2.984 29 L HA 0.377 4.714 4.340 -0.006 0.000 0.246 29 L C -0.601 176.308 176.870 0.065 0.000 1.268 29 L CA -0.284 54.577 54.840 0.035 0.000 1.054 29 L CB 0.157 42.267 42.059 0.085 0.000 1.393 29 L HN 0.337 nan 8.230 nan 0.000 0.532 30 V N -1.055 118.856 119.914 -0.004 0.000 2.525 30 V HA 0.260 4.376 4.120 -0.006 0.000 0.299 30 V C -0.068 175.964 176.094 -0.103 0.000 1.034 30 V CA -0.477 61.817 62.300 -0.012 0.000 0.863 30 V CB 2.212 33.977 31.823 -0.098 0.000 0.999 30 V HN 0.101 nan 8.190 nan 0.000 0.423 31 D N 2.704 122.985 120.400 -0.199 0.000 2.301 31 D HA 0.156 4.792 4.640 -0.006 0.000 0.206 31 D C 0.831 176.916 176.300 -0.358 0.000 0.979 31 D CA 0.657 54.505 54.000 -0.253 0.000 0.874 31 D CB 0.851 41.489 40.800 -0.270 0.000 0.968 31 D HN 0.472 nan 8.370 nan 0.000 0.510 32 R N 0.159 120.316 120.500 -0.573 0.000 2.604 32 R HA 0.268 4.604 4.340 -0.006 0.000 0.261 32 R C -1.821 174.216 176.300 -0.438 0.000 1.080 32 R CA -0.532 55.249 56.100 -0.532 0.000 0.917 32 R CB 1.491 31.406 30.300 -0.642 0.000 1.252 32 R HN -0.228 nan 8.270 nan 0.000 0.456 33 I N 3.841 124.221 120.570 -0.317 0.000 2.321 33 I HA 0.186 4.352 4.170 -0.006 0.000 0.291 33 I C 1.408 177.451 176.117 -0.124 0.000 0.998 33 I CA -0.250 60.936 61.300 -0.190 0.000 1.227 33 I CB 1.363 39.282 38.000 -0.137 0.000 1.368 33 I HN 0.883 nan 8.210 nan 0.000 0.466 34 T N 1.289 115.813 114.554 -0.049 0.000 3.014 34 T HA 0.288 4.635 4.350 -0.006 0.000 0.250 34 T C 0.544 175.234 174.700 -0.016 0.000 1.060 34 T CA 0.072 62.149 62.100 -0.038 0.000 1.040 34 T CB 0.751 69.626 68.868 0.012 0.000 0.971 34 T HN 0.577 nan 8.240 nan 0.000 0.497 35 E N 0.008 120.216 120.200 0.014 0.000 2.352 35 E HA 0.626 4.972 4.350 -0.006 0.000 0.280 35 E C -2.232 174.423 176.600 0.091 0.000 0.930 35 E CA -0.711 55.714 56.400 0.041 0.000 0.765 35 E CB 2.770 32.482 29.700 0.020 0.000 1.219 35 E HN 0.193 nan 8.360 nan 0.000 0.434 36 L N 2.982 124.281 121.223 0.126 0.000 2.639 36 L HA 0.340 4.676 4.340 -0.006 0.000 0.264 36 L C -1.744 175.204 176.870 0.130 0.000 0.948 36 L CA -0.222 54.714 54.840 0.159 0.000 0.912 36 L CB 1.611 43.834 42.059 0.273 0.000 1.294 36 L HN 0.566 nan 8.230 nan 0.000 0.412 37 Q N 3.894 123.756 119.800 0.104 0.000 2.357 37 Q HA 0.558 4.894 4.340 -0.006 0.000 0.266 37 Q C -0.026 176.023 176.000 0.082 0.000 1.021 37 Q CA -0.654 55.200 55.803 0.085 0.000 0.784 37 Q CB 2.334 31.117 28.738 0.074 0.000 1.243 37 Q HN 0.739 nan 8.270 nan 0.000 0.465 38 A N 2.902 125.761 122.820 0.066 0.000 2.584 38 A HA -0.042 4.274 4.320 -0.006 0.000 0.239 38 A C 0.460 178.086 177.584 0.070 0.000 1.043 38 A CA 0.398 52.461 52.037 0.044 0.000 0.756 38 A CB -0.192 18.817 19.000 0.015 0.000 0.963 38 A HN 1.009 nan 8.150 nan 0.000 0.511 39 N N -0.396 118.371 118.700 0.111 0.000 2.900 39 N HA -0.187 4.550 4.740 -0.006 0.000 0.240 39 N C 0.920 176.532 175.510 0.170 0.000 0.953 39 N CA 2.076 55.235 53.050 0.182 0.000 0.950 39 N CB -0.463 38.078 38.487 0.090 0.000 1.102 39 N HN 0.775 nan 8.380 nan 0.000 0.593 40 Q N -0.633 119.250 119.800 0.139 0.000 2.642 40 Q HA 0.285 4.621 4.340 -0.006 0.000 0.202 40 Q C 0.492 176.568 176.000 0.126 0.000 0.845 40 Q CA 1.059 56.935 55.803 0.121 0.000 0.873 40 Q CB 0.534 29.326 28.738 0.090 0.000 1.190 40 Q HN 0.632 nan 8.270 nan 0.000 0.642 41 K N -0.796 119.673 120.400 0.114 0.000 2.578 41 K HA 0.694 5.010 4.320 -0.006 0.000 0.287 41 K C -1.341 175.323 176.600 0.106 0.000 1.010 41 K CA -0.732 55.623 56.287 0.114 0.000 0.889 41 K CB 1.866 34.429 32.500 0.106 0.000 1.514 41 K HN 0.095 nan 8.250 nan 0.000 0.424 42 I N 1.010 121.639 120.570 0.099 0.000 2.752 42 I HA 0.458 4.624 4.170 -0.006 0.000 0.295 42 I C -1.867 174.265 176.117 0.024 0.000 1.219 42 I CA -1.030 60.317 61.300 0.079 0.000 1.030 42 I CB 2.392 40.455 38.000 0.104 0.000 1.259 42 I HN 0.501 nan 8.210 nan 0.000 0.423 43 V N 6.562 126.459 119.914 -0.028 0.000 2.531 43 V HA 0.950 5.066 4.120 -0.006 0.000 0.301 43 V C -0.186 175.863 176.094 -0.075 0.000 1.034 43 V CA -0.182 62.020 62.300 -0.164 0.000 0.865 43 V CB 1.202 32.888 31.823 -0.230 0.000 0.995 43 V HN 0.889 nan 8.190 nan 0.000 0.424 44 A N 4.452 127.253 122.820 -0.032 0.000 2.583 44 A HA 1.051 5.368 4.320 -0.006 0.000 0.289 44 A C -1.639 176.003 177.584 0.095 0.000 1.151 44 A CA -0.596 51.460 52.037 0.031 0.000 0.695 44 A CB 2.197 21.203 19.000 0.010 0.000 1.290 44 A HN 1.513 nan 8.150 nan 0.000 0.419 45 Y N -1.168 119.066 120.300 -0.112 0.000 2.670 45 Y HA 0.817 5.331 4.550 -0.061 0.000 0.334 45 Y C -0.996 174.796 175.900 -0.180 0.000 1.185 45 Y CA -1.015 56.918 58.100 -0.279 0.000 1.053 45 Y CB 1.444 39.760 38.460 -0.241 0.000 1.298 45 Y HN 0.752 nan 8.280 nan 0.000 0.459 46 K N 2.349 122.665 120.400 -0.139 0.000 2.507 46 K HA 0.418 4.734 4.320 -0.006 0.000 0.251 46 K C -1.632 174.953 176.600 -0.025 0.000 0.943 46 K CA -0.756 55.469 56.287 -0.103 0.000 0.794 46 K CB 1.297 33.763 32.500 -0.056 0.000 1.188 46 K HN 0.863 nan 8.250 nan 0.000 0.428 47 N N 3.606 122.329 118.700 0.038 0.000 2.530 47 N HA 0.229 4.965 4.740 -0.006 0.000 0.273 47 N C -0.473 175.013 175.510 -0.039 0.000 1.173 47 N CA -0.131 52.948 53.050 0.049 0.000 0.967 47 N CB 0.626 39.176 38.487 0.105 0.000 1.109 47 N HN 0.449 nan 8.380 nan 0.000 0.453 48 I N 1.014 121.554 120.570 -0.049 0.000 2.339 48 I HA 0.280 4.446 4.170 -0.006 0.000 0.290 48 I C 0.851 177.037 176.117 0.115 0.000 0.994 48 I CA -0.328 60.961 61.300 -0.018 0.000 1.191 48 I CB 0.746 38.703 38.000 -0.072 0.000 1.343 48 I HN 0.289 nan 8.210 nan 0.000 0.458 49 T N 4.206 118.892 114.554 0.220 0.000 2.906 49 T HA 0.382 4.728 4.350 -0.006 0.000 0.295 49 T C 0.538 175.450 174.700 0.353 0.000 1.075 49 T CA -0.392 61.844 62.100 0.226 0.000 1.005 49 T CB 1.131 70.103 68.868 0.174 0.000 1.136 49 T HN 0.360 nan 8.240 nan 0.000 0.498 50 F N 2.813 122.834 119.950 0.118 0.000 2.293 50 F HA 0.197 4.715 4.527 -0.014 0.000 0.300 50 F C 1.821 177.778 175.800 0.262 0.000 1.086 50 F CA 1.148 59.207 58.000 0.098 0.000 1.375 50 F CB -0.036 38.957 39.000 -0.012 0.000 1.045 50 F HN 0.657 nan 8.300 nan 0.000 0.516 51 N N 1.258 120.102 118.700 0.240 0.000 2.581 51 N HA -0.063 4.674 4.740 -0.006 0.000 0.230 51 N C -0.798 174.780 175.510 0.113 0.000 1.310 51 N CA 0.085 53.228 53.050 0.154 0.000 0.886 51 N CB -0.263 38.322 38.487 0.163 0.000 1.205 51 N HN 0.464 nan 8.380 nan 0.000 0.488 52 E N -0.181 120.082 120.200 0.106 0.000 2.187 52 E HA 0.018 4.365 4.350 -0.006 0.000 0.268 52 E C -0.114 176.443 176.600 -0.071 0.000 0.896 52 E CA -0.599 55.821 56.400 0.033 0.000 0.766 52 E CB 1.778 31.457 29.700 -0.035 0.000 1.142 52 E HN 0.110 nan 8.360 nan 0.000 0.408 53 D N 1.975 122.348 120.400 -0.045 0.000 2.133 53 D HA -0.193 4.444 4.640 -0.006 0.000 0.195 53 D C 1.688 177.894 176.300 -0.156 0.000 0.997 53 D CA 1.036 54.997 54.000 -0.065 0.000 0.840 53 D CB 0.100 40.891 40.800 -0.014 0.000 0.947 53 D HN 0.292 nan 8.370 nan 0.000 0.452 54 V N -0.408 119.337 119.914 -0.282 0.000 2.439 54 V HA -0.260 3.857 4.120 -0.006 0.000 0.253 54 V C 1.898 177.798 176.094 -0.323 0.000 1.074 54 V CA 1.708 63.780 62.300 -0.381 0.000 1.076 54 V CB -0.664 30.811 31.823 -0.580 0.000 0.664 54 V HN 0.304 nan 8.190 nan 0.000 0.461 55 F N 0.050 119.906 119.950 -0.157 0.000 2.604 55 F HA -0.045 4.442 4.527 -0.066 0.000 0.298 55 F C 2.248 177.961 175.800 -0.146 0.000 1.131 55 F CA 0.802 58.701 58.000 -0.168 0.000 1.457 55 F CB -0.299 38.513 39.000 -0.313 0.000 1.095 55 F HN 0.265 nan 8.300 nan 0.000 0.574 56 N N 0.251 118.956 118.700 0.009 0.000 2.309 56 N HA -0.088 4.648 4.740 -0.006 0.000 0.182 56 N C 1.930 177.462 175.510 0.037 0.000 1.018 56 N CA 1.385 54.448 53.050 0.022 0.000 0.876 56 N CB -0.302 38.185 38.487 0.000 0.000 0.972 56 N HN 0.322 nan 8.380 nan 0.000 0.434 57 G N -2.093 106.705 108.800 -0.002 0.000 3.441 57 G HA2 -0.014 3.942 3.960 -0.006 0.000 0.263 57 G HA3 -0.014 3.942 3.960 -0.006 0.000 0.263 57 G C -0.047 174.777 174.900 -0.127 0.000 1.014 57 G CA -0.080 45.006 45.100 -0.022 0.000 0.833 57 G HN 0.275 nan 8.290 nan 0.000 0.514 58 H N -0.194 118.708 119.070 -0.279 0.000 2.490 58 H HA 0.455 5.009 4.556 -0.004 0.000 0.230 58 H C -1.504 173.676 175.328 -0.248 0.000 1.417 58 H CA -0.440 55.147 56.048 -0.768 0.000 1.449 58 H CB -0.081 29.249 29.762 -0.720 0.000 1.649 58 H HN 0.040 nan 8.280 nan 0.000 0.519 59 F N 0.916 120.928 119.950 0.105 0.000 2.640 59 F HA 0.437 4.962 4.527 -0.003 0.000 0.324 59 F C -2.088 173.753 175.800 0.069 0.000 1.077 59 F CA -2.666 55.340 58.000 0.009 0.000 0.965 59 F CB 0.924 39.863 39.000 -0.102 0.000 1.351 59 F HN 0.200 nan 8.300 nan 0.000 0.487 60 P HA 0.106 nan 4.420 nan 0.000 0.263 60 P C -0.325 177.070 177.300 0.159 0.000 1.195 60 P CA 0.667 63.872 63.100 0.174 0.000 0.762 60 P CB 0.207 31.985 31.700 0.130 0.000 0.799 61 N N 0.935 119.729 118.700 0.155 0.000 2.828 61 N HA -0.215 4.521 4.740 -0.006 0.000 0.248 61 N C -0.033 175.539 175.510 0.103 0.000 1.044 61 N CA 1.199 54.315 53.050 0.110 0.000 0.851 61 N CB -1.149 37.378 38.487 0.067 0.000 1.136 61 N HN 0.568 nan 8.380 nan 0.000 0.572 62 K N 0.137 120.631 120.400 0.156 0.000 2.800 62 K HA 0.132 4.448 4.320 -0.006 0.000 0.275 62 K C -3.015 173.719 176.600 0.223 0.000 1.294 62 K CA -0.769 55.605 56.287 0.144 0.000 1.014 62 K CB 1.342 33.898 32.500 0.095 0.000 1.380 62 K HN -0.209 nan 8.250 nan 0.000 0.543 63 P HA 0.159 nan 4.420 nan 0.000 0.270 63 P C -0.645 176.733 177.300 0.129 0.000 1.242 63 P CA 0.060 63.194 63.100 0.057 0.000 0.768 63 P CB 0.483 32.014 31.700 -0.282 0.000 0.820 64 I N 4.555 125.400 120.570 0.458 0.000 2.500 64 I HA 0.219 4.385 4.170 -0.006 0.000 0.286 64 I C 0.136 176.657 176.117 0.673 0.000 1.063 64 I CA -1.118 60.495 61.300 0.521 0.000 1.062 64 I CB 1.515 39.806 38.000 0.486 0.000 1.223 64 I HN 0.159 nan 8.210 nan 0.000 0.435 65 F N 8.847 129.085 119.950 0.479 0.000 2.578 65 F HA 0.213 4.816 4.527 0.126 0.000 0.381 65 F C -1.906 173.843 175.800 -0.084 0.000 1.069 65 F CA -1.541 56.559 58.000 0.166 0.000 1.231 65 F CB 0.353 39.454 39.000 0.169 0.000 1.086 65 F HN 0.239 nan 8.300 nan 0.000 0.564 66 P HA 0.043 nan 4.420 nan 0.000 0.264 66 P C 0.628 177.617 177.300 -0.517 0.000 1.193 66 P CA 0.561 63.140 63.100 -0.870 0.000 0.763 66 P CB 0.756 31.821 31.700 -1.059 0.000 0.810 67 G N 2.701 111.224 108.800 -0.463 0.000 2.442 67 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.219 67 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.219 67 G C 1.346 176.166 174.900 -0.133 0.000 1.141 67 G CA 1.055 45.790 45.100 -0.609 0.000 0.763 67 G HN 0.499 nan 8.290 nan 0.000 0.554 68 V N -0.929 118.886 119.914 -0.165 0.000 2.515 68 V HA 0.030 4.147 4.120 -0.006 0.000 0.250 68 V C 2.572 178.613 176.094 -0.087 0.000 1.058 68 V CA 1.369 63.645 62.300 -0.039 0.000 1.064 68 V CB -0.454 31.317 31.823 -0.088 0.000 0.675 68 V HN 0.326 nan 8.190 nan 0.000 0.461 69 L N -0.645 120.435 121.223 -0.238 0.000 2.313 69 L HA 0.080 4.417 4.340 -0.006 0.000 0.214 69 L C 2.556 179.480 176.870 0.089 0.000 1.119 69 L CA 1.151 55.853 54.840 -0.229 0.000 0.809 69 L CB -0.341 41.313 42.059 -0.675 0.000 0.933 69 L HN 0.291 nan 8.230 nan 0.000 0.449 70 I N -0.831 119.864 120.570 0.209 0.000 2.252 70 I HA -0.218 3.949 4.170 -0.006 0.000 0.245 70 I C 2.406 178.668 176.117 0.242 0.000 1.102 70 I CA 0.871 62.424 61.300 0.421 0.000 1.385 70 I CB -0.148 38.128 38.000 0.459 0.000 1.064 70 I HN 0.010 nan 8.210 nan 0.000 0.414 71 V N 0.799 120.808 119.914 0.159 0.000 2.343 71 V HA -0.263 3.854 4.120 -0.006 0.000 0.247 71 V C 2.516 178.532 176.094 -0.130 0.000 1.051 71 V CA 2.062 64.378 62.300 0.025 0.000 1.036 71 V CB -0.650 31.200 31.823 0.046 0.000 0.654 71 V HN 0.416 nan 8.190 nan 0.000 0.451 72 E N 1.314 121.444 120.200 -0.115 0.000 2.110 72 E HA -0.142 4.204 4.350 -0.006 0.000 0.193 72 E C 2.182 178.622 176.600 -0.267 0.000 0.988 72 E CA 1.712 57.999 56.400 -0.188 0.000 0.804 72 E CB -0.832 28.797 29.700 -0.118 0.000 0.745 72 E HN 0.466 nan 8.360 nan 0.000 0.458 73 G N 0.128 108.785 108.800 -0.239 0.000 2.422 73 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.218 73 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.218 73 G C 1.622 175.871 174.900 -1.085 0.000 1.146 73 G CA 1.021 45.783 45.100 -0.563 0.000 0.769 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 M N 0.673 119.836 119.600 -0.729 0.000 2.175 74 M HA 0.090 4.567 4.480 -0.006 0.000 0.264 74 M C 3.020 179.115 176.300 -0.342 0.000 1.063 74 M CA 1.154 56.158 55.300 -0.493 0.000 1.119 74 M CB -0.126 32.378 32.600 -0.160 0.000 1.377 74 M HN 0.304 nan 8.290 nan 0.000 0.415 75 A N 0.308 122.872 122.820 -0.426 0.000 1.877 75 A HA -0.206 4.110 4.320 -0.006 0.000 0.216 75 A C 2.007 179.487 177.584 -0.172 0.000 1.186 75 A CA 1.534 53.218 52.037 -0.588 0.000 0.620 75 A CB -0.733 17.539 19.000 -1.214 0.000 0.822 75 A HN 0.537 nan 8.150 nan 0.000 0.443 76 Q N -0.263 119.385 119.800 -0.253 0.000 2.135 76 Q HA -0.133 4.203 4.340 -0.006 0.000 0.204 76 Q C 2.434 178.388 176.000 -0.076 0.000 0.981 76 Q CA 1.743 57.434 55.803 -0.188 0.000 0.856 76 Q CB -0.232 28.279 28.738 -0.378 0.000 0.902 76 Q HN 0.642 nan 8.270 nan 0.000 0.425 77 S N 0.236 115.838 115.700 -0.164 0.000 2.368 77 S HA -0.101 4.366 4.470 -0.006 0.000 0.224 77 S C 1.932 176.582 174.600 0.083 0.000 1.029 77 S CA 1.057 59.222 58.200 -0.059 0.000 0.988 77 S CB -0.469 62.663 63.200 -0.113 0.000 0.838 77 S HN 0.632 nan 8.310 nan 0.000 0.462 78 G N 1.238 110.095 108.800 0.096 0.000 2.418 78 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.217 78 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.217 78 G C 1.446 176.453 174.900 0.179 0.000 1.158 78 G CA 0.904 46.114 45.100 0.183 0.000 0.771 78 G HN 0.556 nan 8.290 nan 0.000 0.545 79 G N 0.196 109.141 108.800 0.242 0.000 2.422 79 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.218 79 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.218 79 G C 1.610 176.561 174.900 0.086 0.000 1.146 79 G CA 0.791 45.971 45.100 0.134 0.000 0.769 79 G HN 0.365 nan 8.290 nan 0.000 0.547 80 F N 0.636 120.582 119.950 -0.006 0.000 2.146 80 F HA 0.015 4.546 4.527 0.006 0.000 0.298 80 F C 2.288 178.065 175.800 -0.037 0.000 1.096 80 F CA 1.141 59.128 58.000 -0.021 0.000 1.275 80 F CB -0.082 38.875 39.000 -0.072 0.000 1.008 80 F HN 0.127 nan 8.300 nan 0.000 0.480 81 L N 0.902 122.215 121.223 0.151 0.000 1.994 81 L HA -0.082 4.254 4.340 -0.006 0.000 0.208 81 L C 2.462 179.196 176.870 -0.226 0.000 1.071 81 L CA 2.266 57.125 54.840 0.031 0.000 0.745 81 L CB -1.528 40.583 42.059 0.087 0.000 0.892 81 L HN 0.127 nan 8.230 nan 0.000 0.431 82 A N -1.025 121.582 122.820 -0.355 0.000 1.883 82 A HA -0.267 4.050 4.320 -0.006 0.000 0.217 82 A C 2.297 179.402 177.584 -0.798 0.000 1.186 82 A CA 1.987 53.454 52.037 -0.950 0.000 0.624 82 A CB -1.242 17.204 19.000 -0.924 0.000 0.822 82 A HN 0.576 nan 8.150 nan 0.000 0.444 83 F N 1.841 121.492 119.950 -0.498 0.000 2.075 83 F HA -0.190 4.334 4.527 -0.005 0.000 0.297 83 F C 2.813 178.454 175.800 -0.265 0.000 1.113 83 F CA 2.621 60.455 58.000 -0.276 0.000 1.218 83 F CB -0.739 38.125 39.000 -0.227 0.000 0.984 83 F HN 0.337 nan 8.300 nan 0.000 0.472 84 T N -2.544 111.791 114.554 -0.366 0.000 2.833 84 T HA -0.160 4.187 4.350 -0.006 0.000 0.269 84 T C 2.148 176.649 174.700 -0.332 0.000 1.054 84 T CA 1.478 63.359 62.100 -0.365 0.000 1.135 84 T CB -0.947 67.703 68.868 -0.362 0.000 0.869 84 T HN 0.260 nan 8.240 nan 0.000 0.466 85 S N 1.575 117.055 115.700 -0.367 0.000 2.383 85 S HA 0.072 4.538 4.470 -0.006 0.000 0.229 85 S C 1.901 176.275 174.600 -0.377 0.000 1.030 85 S CA 1.255 59.275 58.200 -0.300 0.000 1.002 85 S CB -0.443 62.575 63.200 -0.304 0.000 0.829 85 S HN 0.469 nan 8.310 nan 0.000 0.467 86 L N -1.284 119.560 121.223 -0.632 0.000 2.168 86 L HA 0.104 4.441 4.340 -0.006 0.000 0.203 86 L C 1.790 178.099 176.870 -0.936 0.000 1.078 86 L CA 0.676 54.989 54.840 -0.879 0.000 0.780 86 L CB -0.130 41.071 42.059 -1.430 0.000 0.939 86 L HN 0.417 nan 8.230 nan 0.000 0.451 87 W N -0.008 120.945 121.300 -0.579 0.000 2.870 87 W HA 0.418 5.073 4.660 -0.008 0.000 0.358 87 W C 1.083 177.383 176.519 -0.366 0.000 1.043 87 W CA 0.530 57.565 57.345 -0.516 0.000 1.692 87 W CB -0.288 28.713 29.460 -0.764 0.000 1.100 87 W HN 0.195 nan 8.180 nan 0.000 0.557 88 G N 2.049 110.752 108.800 -0.162 0.000 2.645 88 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.246 88 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.246 88 G C -0.803 174.168 174.900 0.118 0.000 1.322 88 G CA -0.291 44.814 45.100 0.007 0.000 0.898 88 G HN 0.078 nan 8.290 nan 0.000 0.573 89 F N 2.874 122.894 119.950 0.117 0.000 2.619 89 F HA 0.473 4.995 4.527 -0.008 0.000 0.350 89 F C 0.385 176.298 175.800 0.188 0.000 1.259 89 F CA -0.439 57.676 58.000 0.192 0.000 1.204 89 F CB 0.179 39.380 39.000 0.335 0.000 1.556 89 F HN 0.348 nan 8.300 nan 0.000 0.650 90 D N 7.302 127.641 120.400 -0.101 0.000 2.438 90 D HA 0.252 4.888 4.640 -0.006 0.000 0.257 90 D C -2.130 174.065 176.300 -0.175 0.000 1.148 90 D CA -1.948 51.990 54.000 -0.103 0.000 0.902 90 D CB 1.831 42.650 40.800 0.031 0.000 1.062 90 D HN 0.182 nan 8.370 nan 0.000 0.518 91 P HA -0.125 nan 4.420 nan 0.000 0.215 91 P C 1.074 178.270 177.300 -0.174 0.000 1.157 91 P CA 1.132 64.061 63.100 -0.285 0.000 0.868 91 P CB 0.571 32.122 31.700 -0.249 0.000 0.788 92 E N -0.794 119.330 120.200 -0.127 0.000 2.049 92 E HA -0.181 4.165 4.350 -0.006 0.000 0.198 92 E C 1.959 178.484 176.600 -0.126 0.000 1.007 92 E CA 1.066 57.404 56.400 -0.103 0.000 0.809 92 E CB -0.526 29.131 29.700 -0.073 0.000 0.749 92 E HN 0.143 nan 8.360 nan 0.000 0.450 93 I N 0.912 121.406 120.570 -0.126 0.000 2.315 93 I HA -0.198 3.968 4.170 -0.006 0.000 0.248 93 I C 2.504 178.507 176.117 -0.190 0.000 1.117 93 I CA 0.961 62.141 61.300 -0.199 0.000 1.404 93 I CB -1.357 36.455 38.000 -0.314 0.000 1.071 93 I HN 0.043 nan 8.210 nan 0.000 0.419 94 A N 1.144 123.879 122.820 -0.142 0.000 1.948 94 A HA -0.250 4.066 4.320 -0.006 0.000 0.220 94 A C 2.262 179.629 177.584 -0.362 0.000 1.177 94 A CA 1.783 53.530 52.037 -0.483 0.000 0.636 94 A CB -0.595 18.054 19.000 -0.585 0.000 0.815 94 A HN 0.407 nan 8.150 nan 0.000 0.449 95 K N -0.682 119.575 120.400 -0.237 0.000 2.439 95 K HA -0.055 4.261 4.320 -0.006 0.000 0.197 95 K C 1.606 178.108 176.600 -0.162 0.000 1.041 95 K CA 1.390 57.569 56.287 -0.180 0.000 0.970 95 K CB -0.156 32.264 32.500 -0.132 0.000 0.773 95 K HN 0.736 nan 8.250 nan 0.000 0.479 96 T N -1.752 112.691 114.554 -0.185 0.000 3.086 96 T HA 0.156 4.502 4.350 -0.006 0.000 0.250 96 T C 0.389 174.986 174.700 -0.173 0.000 1.074 96 T CA -0.311 61.691 62.100 -0.163 0.000 0.988 96 T CB 0.287 69.053 68.868 -0.169 0.000 0.988 96 T HN -0.206 nan 8.240 nan 0.000 0.530 97 K N 0.894 121.171 120.400 -0.206 0.000 2.385 97 K HA 0.695 5.011 4.320 -0.006 0.000 0.248 97 K C -1.416 175.106 176.600 -0.129 0.000 0.955 97 K CA -0.953 55.235 56.287 -0.164 0.000 0.816 97 K CB 2.587 34.967 32.500 -0.200 0.000 1.250 97 K HN 0.193 nan 8.250 nan 0.000 0.434 98 I N 0.680 121.219 120.570 -0.053 0.000 2.582 98 I HA 0.291 4.458 4.170 -0.006 0.000 0.292 98 I C -1.489 174.626 176.117 -0.003 0.000 1.066 98 I CA -0.935 60.352 61.300 -0.021 0.000 1.053 98 I CB 2.110 40.130 38.000 0.033 0.000 1.241 98 I HN 0.265 nan 8.210 nan 0.000 0.421 99 V N 9.035 128.945 119.914 -0.008 0.000 2.304 99 V HA 0.389 4.505 4.120 -0.006 0.000 0.278 99 V C -0.805 175.281 176.094 -0.013 0.000 1.018 99 V CA -0.521 61.724 62.300 -0.091 0.000 0.814 99 V CB 0.291 32.067 31.823 -0.080 0.000 1.021 99 V HN 0.634 nan 8.190 nan 0.000 0.440 100 Y N 2.458 122.721 120.300 -0.062 0.000 2.457 100 Y HA 0.849 5.394 4.550 -0.008 0.000 0.333 100 Y C -0.892 174.951 175.900 -0.095 0.000 1.119 100 Y CA -1.715 56.400 58.100 0.025 0.000 1.143 100 Y CB 1.075 39.558 38.460 0.037 0.000 1.230 100 Y HN 0.356 nan 8.280 nan 0.000 0.469 101 F N 2.875 122.980 119.950 0.259 0.000 2.404 101 F HA 0.389 4.915 4.527 -0.002 0.000 0.345 101 F C 1.009 176.952 175.800 0.238 0.000 1.110 101 F CA -0.548 57.551 58.000 0.165 0.000 1.130 101 F CB 1.694 40.760 39.000 0.109 0.000 1.129 101 F HN 0.662 nan 8.300 nan 0.000 0.500 102 M N 0.592 120.342 119.600 0.250 0.000 2.299 102 M HA 0.063 4.539 4.480 -0.006 0.000 0.264 102 M C 0.582 177.000 176.300 0.197 0.000 1.095 102 M CA 0.860 56.298 55.300 0.230 0.000 1.165 102 M CB 0.055 32.741 32.600 0.143 0.000 1.349 102 M HN 0.682 nan 8.290 nan 0.000 0.446 103 T N -1.450 113.223 114.554 0.199 0.000 2.865 103 T HA 0.768 5.114 4.350 -0.006 0.000 0.294 103 T C -0.733 174.076 174.700 0.182 0.000 1.119 103 T CA -0.849 61.346 62.100 0.160 0.000 1.007 103 T CB 2.420 71.355 68.868 0.111 0.000 1.225 103 T HN 0.100 nan 8.240 nan 0.000 0.515 104 I N 0.763 121.402 120.570 0.115 0.000 2.680 104 I HA 0.580 4.746 4.170 -0.006 0.000 0.291 104 I C -1.594 174.553 176.117 0.050 0.000 1.244 104 I CA -0.605 60.742 61.300 0.079 0.000 1.042 104 I CB 2.421 40.447 38.000 0.044 0.000 1.277 104 I HN 0.732 nan 8.210 nan 0.000 0.423 105 D N 4.595 125.015 120.400 0.034 0.000 2.583 105 D HA 0.412 5.048 4.640 -0.006 0.000 0.248 105 D C -0.939 175.357 176.300 -0.006 0.000 1.209 105 D CA -0.236 53.774 54.000 0.018 0.000 0.848 105 D CB 1.618 42.434 40.800 0.028 0.000 1.431 105 D HN 0.321 nan 8.370 nan 0.000 0.436 106 K N -0.237 120.153 120.400 -0.016 0.000 3.096 106 K HA -0.084 4.232 4.320 -0.006 0.000 0.266 106 K C -0.665 175.887 176.600 -0.081 0.000 1.043 106 K CA 0.286 56.552 56.287 -0.035 0.000 0.758 106 K CB -2.543 29.945 32.500 -0.019 0.000 1.260 106 K HN 0.217 nan 8.250 nan 0.000 0.481 107 V N 0.808 120.651 119.914 -0.119 0.000 2.498 107 V HA 0.253 4.370 4.120 -0.006 0.000 0.279 107 V C 0.514 176.402 176.094 -0.344 0.000 1.048 107 V CA -0.123 62.023 62.300 -0.257 0.000 0.967 107 V CB 1.280 32.934 31.823 -0.282 0.000 0.988 107 V HN 0.173 nan 8.190 nan 0.000 0.473 108 K N 4.475 124.611 120.400 -0.439 0.000 2.482 108 K HA 0.621 4.937 4.320 -0.006 0.000 0.251 108 K C -1.327 175.014 176.600 -0.430 0.000 0.936 108 K CA -0.155 55.931 56.287 -0.337 0.000 0.791 108 K CB 1.872 34.293 32.500 -0.132 0.000 1.213 108 K HN 0.442 nan 8.250 nan 0.000 0.428 109 F N 2.493 122.474 119.950 0.052 0.000 2.411 109 F HA 0.441 4.963 4.527 -0.009 0.000 0.352 109 F C 1.307 177.141 175.800 0.056 0.000 1.123 109 F CA -0.579 57.459 58.000 0.064 0.000 1.044 109 F CB 1.691 40.736 39.000 0.075 0.000 1.135 109 F HN 0.385 nan 8.300 nan 0.000 0.461 110 R N 2.346 122.974 120.500 0.214 0.000 2.191 110 R HA 0.421 4.757 4.340 -0.006 0.000 0.196 110 R C -0.213 176.165 176.300 0.129 0.000 0.991 110 R CA 0.404 56.585 56.100 0.136 0.000 1.075 110 R CB 0.710 31.061 30.300 0.084 0.000 1.040 110 R HN 0.464 nan 8.270 nan 0.000 0.526 111 I N 1.851 122.509 120.570 0.147 0.000 2.582 111 I HA 0.340 4.506 4.170 -0.006 0.000 0.292 111 I C -2.557 173.643 176.117 0.139 0.000 1.066 111 I CA -2.714 58.657 61.300 0.118 0.000 1.053 111 I CB 2.406 40.459 38.000 0.088 0.000 1.241 111 I HN -0.230 nan 8.210 nan 0.000 0.421 112 P HA 0.211 nan 4.420 nan 0.000 0.275 112 P C -0.886 176.500 177.300 0.143 0.000 1.228 112 P CA -0.294 62.887 63.100 0.135 0.000 0.786 112 P CB 0.812 32.584 31.700 0.120 0.000 0.927 113 V N 2.749 122.776 119.914 0.190 0.000 2.435 113 V HA 0.566 4.682 4.120 -0.006 0.000 0.290 113 V C 0.554 176.782 176.094 0.222 0.000 1.030 113 V CA -0.137 62.274 62.300 0.186 0.000 0.881 113 V CB 1.394 33.351 31.823 0.223 0.000 0.983 113 V HN 0.816 nan 8.190 nan 0.000 0.445 114 T N 3.178 117.815 114.554 0.138 0.000 2.864 114 T HA 0.639 4.985 4.350 -0.006 0.000 0.289 114 T C -3.127 171.598 174.700 0.041 0.000 1.082 114 T CA -2.609 59.546 62.100 0.093 0.000 1.009 114 T CB 2.099 70.989 68.868 0.037 0.000 1.234 114 T HN 0.319 nan 8.240 nan 0.000 0.526 115 P HA 0.326 nan 4.420 nan 0.000 0.262 115 P C 1.040 178.349 177.300 0.015 0.000 1.182 115 P CA 1.535 64.630 63.100 -0.009 0.000 0.761 115 P CB 0.218 31.890 31.700 -0.046 0.000 0.795 116 G N 2.089 110.908 108.800 0.032 0.000 2.278 116 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.210 116 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.210 116 G C -0.138 174.762 174.900 0.001 0.000 1.000 116 G CA -0.445 44.664 45.100 0.015 0.000 0.635 116 G HN 0.484 nan 8.290 nan 0.000 0.495 117 D N 0.409 120.808 120.400 -0.002 0.000 2.304 117 D HA 0.491 5.127 4.640 -0.006 0.000 0.247 117 D C 0.641 176.912 176.300 -0.048 0.000 1.089 117 D CA -0.153 53.834 54.000 -0.023 0.000 0.910 117 D CB 1.124 41.916 40.800 -0.015 0.000 1.199 117 D HN 0.442 nan 8.370 nan 0.000 0.426 118 R N 2.433 122.889 120.500 -0.072 0.000 2.233 118 R HA 0.272 4.608 4.340 -0.006 0.000 0.334 118 R C -0.972 175.254 176.300 -0.123 0.000 1.037 118 R CA -0.766 55.274 56.100 -0.100 0.000 0.920 118 R CB 0.075 30.261 30.300 -0.191 0.000 1.137 118 R HN 0.200 nan 8.270 nan 0.000 0.492 119 L N 3.992 125.122 121.223 -0.154 0.000 2.342 119 L HA 0.230 4.566 4.340 -0.006 0.000 0.285 119 L C -0.372 176.264 176.870 -0.391 0.000 1.095 119 L CA 0.475 55.164 54.840 -0.251 0.000 0.843 119 L CB 0.826 42.685 42.059 -0.332 0.000 1.201 119 L HN 0.646 nan 8.230 nan 0.000 0.445 120 E N 4.355 124.410 120.200 -0.240 0.000 2.174 120 E HA 0.227 4.574 4.350 -0.006 0.000 0.282 120 E C -1.428 175.123 176.600 -0.081 0.000 0.992 120 E CA -0.547 55.755 56.400 -0.163 0.000 0.803 120 E CB 0.590 30.313 29.700 0.038 0.000 1.090 120 E HN 0.585 nan 8.360 nan 0.000 0.396 121 Y N 2.982 123.334 120.300 0.087 0.000 2.320 121 Y HA 0.272 4.823 4.550 0.002 0.000 0.334 121 Y C 0.131 176.021 175.900 -0.017 0.000 1.055 121 Y CA -0.802 57.352 58.100 0.090 0.000 1.143 121 Y CB 1.132 39.611 38.460 0.030 0.000 1.193 121 Y HN 0.424 nan 8.280 nan 0.000 0.477 122 H N 5.053 124.243 119.070 0.200 0.000 2.887 122 H HA 0.338 4.889 4.556 -0.009 0.000 0.300 122 H C -1.152 174.248 175.328 0.119 0.000 1.038 122 H CA -0.612 55.514 56.048 0.131 0.000 1.352 122 H CB 1.272 31.088 29.762 0.090 0.000 1.473 122 H HN 0.384 nan 8.280 nan 0.000 0.503 123 L N 3.324 124.660 121.223 0.187 0.000 2.365 123 L HA 0.333 4.670 4.340 -0.006 0.000 0.273 123 L C 0.340 177.298 176.870 0.146 0.000 1.000 123 L CA -0.589 54.345 54.840 0.156 0.000 0.819 123 L CB 2.244 44.385 42.059 0.135 0.000 1.284 123 L HN 0.737 nan 8.230 nan 0.000 0.418 124 E N 1.603 121.886 120.200 0.140 0.000 2.288 124 E HA 0.553 4.899 4.350 -0.006 0.000 0.268 124 E C -1.280 175.409 176.600 0.149 0.000 0.885 124 E CA -0.885 55.596 56.400 0.134 0.000 0.767 124 E CB 2.358 32.124 29.700 0.110 0.000 1.220 124 E HN 0.184 nan 8.360 nan 0.000 0.427 125 V N 4.350 124.365 119.914 0.169 0.000 2.415 125 V HA -0.012 4.104 4.120 -0.006 0.000 0.267 125 V C 1.280 177.445 176.094 0.119 0.000 1.042 125 V CA 0.076 62.495 62.300 0.197 0.000 1.000 125 V CB -0.031 31.947 31.823 0.258 0.000 1.015 125 V HN 0.749 nan 8.190 nan 0.000 0.478 126 L N 4.240 125.521 121.223 0.096 0.000 2.044 126 L HA 0.106 4.443 4.340 -0.006 0.000 0.205 126 L C 1.087 177.955 176.870 -0.005 0.000 1.075 126 L CA 1.212 56.079 54.840 0.045 0.000 0.747 126 L CB -0.195 41.891 42.059 0.045 0.000 0.903 126 L HN 0.788 nan 8.230 nan 0.000 0.435 127 K N -0.325 120.059 120.400 -0.027 0.000 2.625 127 K HA 0.383 4.700 4.320 -0.006 0.000 0.284 127 K C -1.652 174.813 176.600 -0.225 0.000 0.984 127 K CA -0.798 55.398 56.287 -0.152 0.000 0.865 127 K CB 1.920 34.328 32.500 -0.153 0.000 1.468 127 K HN 0.133 nan 8.250 nan 0.000 0.407 128 H N -0.618 118.161 119.070 -0.485 0.000 3.038 128 H HA 0.605 5.158 4.556 -0.006 0.000 0.362 128 H C -1.826 173.166 175.328 -0.561 0.000 1.167 128 H CA -0.897 54.665 56.048 -0.809 0.000 1.197 128 H CB 2.365 30.974 29.762 -1.921 0.000 1.840 128 H HN 0.719 nan 8.280 nan 0.000 0.540 129 K N 3.084 123.268 120.400 -0.361 0.000 2.652 129 K HA 0.441 4.758 4.320 -0.006 0.000 0.249 129 K C 0.431 176.975 176.600 -0.094 0.000 0.986 129 K CA 0.249 56.405 56.287 -0.218 0.000 0.867 129 K CB 1.243 33.641 32.500 -0.170 0.000 1.201 129 K HN 1.160 nan 8.250 nan 0.000 0.450 130 G N 3.633 112.416 108.800 -0.029 0.000 2.591 130 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.298 130 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.298 130 G C 0.488 175.479 174.900 0.152 0.000 1.195 130 G CA 0.438 45.565 45.100 0.045 0.000 0.989 130 G HN 0.528 nan 8.290 nan 0.000 0.551 131 M N 0.691 120.381 119.600 0.151 0.000 2.428 131 M HA 0.352 4.828 4.480 -0.006 0.000 0.239 131 M C 0.729 177.190 176.300 0.269 0.000 1.121 131 M CA 0.361 55.800 55.300 0.232 0.000 1.019 131 M CB -0.092 32.587 32.600 0.133 0.000 1.485 131 M HN 0.302 nan 8.290 nan 0.000 0.484 132 I N 0.294 120.967 120.570 0.172 0.000 2.297 132 I HA 0.149 4.315 4.170 -0.006 0.000 0.291 132 I C -1.056 175.129 176.117 0.115 0.000 1.033 132 I CA -0.234 61.130 61.300 0.107 0.000 1.253 132 I CB -0.053 37.953 38.000 0.011 0.000 1.396 132 I HN 0.173 nan 8.210 nan 0.000 0.476 133 W N 5.296 126.558 121.300 -0.063 0.000 2.587 133 W HA 0.491 5.149 4.660 -0.005 0.000 0.324 133 W C -0.169 176.345 176.519 -0.008 0.000 1.040 133 W CA -0.498 56.838 57.345 -0.014 0.000 1.222 133 W CB 1.191 30.623 29.460 -0.047 0.000 1.381 133 W HN 0.351 nan 8.180 nan 0.000 0.483 134 Q N 3.026 122.929 119.800 0.172 0.000 2.357 134 Q HA 0.508 4.844 4.340 -0.006 0.000 0.266 134 Q C -0.325 175.780 176.000 0.176 0.000 1.021 134 Q CA -0.820 55.068 55.803 0.142 0.000 0.784 134 Q CB 2.018 30.794 28.738 0.064 0.000 1.243 134 Q HN 0.431 nan 8.270 nan 0.000 0.465 135 V N -0.913 119.126 119.914 0.209 0.000 2.881 135 V HA 1.050 5.166 4.120 -0.006 0.000 0.316 135 V C -0.027 176.158 176.094 0.152 0.000 1.070 135 V CA -0.573 61.846 62.300 0.197 0.000 0.976 135 V CB 1.838 33.800 31.823 0.232 0.000 1.038 135 V HN 0.735 nan 8.190 nan 0.000 0.446 136 G N -0.566 108.310 108.800 0.126 0.000 2.646 136 G HA2 0.898 4.855 3.960 -0.006 0.000 0.291 136 G HA3 0.898 4.855 3.960 -0.006 0.000 0.291 136 G C -0.447 174.511 174.900 0.098 0.000 1.445 136 G CA 0.116 45.274 45.100 0.096 0.000 0.814 136 G HN 1.861 nan 8.290 nan 0.000 0.495 137 G N -1.177 107.673 108.800 0.083 0.000 2.455 137 G HA2 0.731 4.688 3.960 -0.006 0.000 0.223 137 G HA3 0.731 4.688 3.960 -0.006 0.000 0.223 137 G C -0.394 174.557 174.900 0.086 0.000 1.226 137 G CA 1.128 46.287 45.100 0.098 0.000 0.948 137 G HN 1.932 nan 8.290 nan 0.000 0.478 138 T N -2.306 112.320 114.554 0.120 0.000 2.865 138 T HA 0.863 5.209 4.350 -0.006 0.000 0.294 138 T C -0.416 174.397 174.700 0.188 0.000 1.119 138 T CA 0.199 62.359 62.100 0.100 0.000 1.007 138 T CB 1.752 70.631 68.868 0.018 0.000 1.225 138 T HN 2.137 nan 8.240 nan 0.000 0.515 139 A N 1.114 124.036 122.820 0.170 0.000 2.303 139 A HA 0.722 5.038 4.320 -0.006 0.000 0.320 139 A C -0.407 177.247 177.584 0.117 0.000 1.192 139 A CA -0.737 51.431 52.037 0.217 0.000 0.821 139 A CB 0.816 19.970 19.000 0.257 0.000 1.188 139 A HN 0.779 nan 8.150 nan 0.000 0.492 140 Q N 0.826 120.685 119.800 0.098 0.000 2.375 140 Q HA 0.626 4.963 4.340 -0.006 0.000 0.271 140 Q C -1.450 174.557 176.000 0.012 0.000 1.074 140 Q CA -0.820 55.001 55.803 0.029 0.000 0.808 140 Q CB 2.960 31.671 28.738 -0.046 0.000 1.327 140 Q HN 0.476 nan 8.270 nan 0.000 0.441 141 V N 2.537 122.451 119.914 0.000 0.000 2.409 141 V HA 0.152 4.269 4.120 -0.006 0.000 0.290 141 V C -0.110 175.973 176.094 -0.018 0.000 1.017 141 V CA -0.440 61.850 62.300 -0.015 0.000 0.841 141 V CB 1.494 33.317 31.823 -0.000 0.000 1.003 141 V HN 0.947 nan 8.190 nan 0.000 0.426 142 D N 4.167 124.547 120.400 -0.033 0.000 2.699 142 D HA -0.201 4.435 4.640 -0.006 0.000 0.239 142 D C 1.282 177.568 176.300 -0.023 0.000 1.136 142 D CA 1.549 55.531 54.000 -0.031 0.000 0.668 142 D CB -0.690 40.095 40.800 -0.025 0.000 1.060 142 D HN 1.414 nan 8.370 nan 0.000 0.429 143 G N -0.165 108.620 108.800 -0.025 0.000 2.234 143 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.260 143 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.260 143 G C 0.310 175.188 174.900 -0.037 0.000 0.987 143 G CA 0.949 46.030 45.100 -0.032 0.000 0.625 143 G HN 0.515 nan 8.290 nan 0.000 0.532 144 K N 0.268 120.653 120.400 -0.025 0.000 2.138 144 K HA 0.621 4.937 4.320 -0.006 0.000 0.263 144 K C 0.033 176.624 176.600 -0.014 0.000 0.965 144 K CA -0.902 55.375 56.287 -0.016 0.000 0.868 144 K CB 2.797 35.297 32.500 0.001 0.000 1.083 144 K HN -0.002 nan 8.250 nan 0.000 0.443 145 V N 3.540 123.446 119.914 -0.013 0.000 2.439 145 V HA -0.038 4.078 4.120 -0.006 0.000 0.271 145 V C 1.183 177.300 176.094 0.038 0.000 1.040 145 V CA 0.047 62.346 62.300 -0.002 0.000 1.002 145 V CB 0.834 32.651 31.823 -0.010 0.000 1.000 145 V HN 0.762 nan 8.190 nan 0.000 0.477 146 V N 2.357 122.312 119.914 0.069 0.000 3.431 146 V HA 0.725 4.841 4.120 -0.006 0.000 0.253 146 V C 0.639 176.834 176.094 0.168 0.000 1.184 146 V CA 0.819 63.189 62.300 0.117 0.000 1.104 146 V CB -0.030 31.872 31.823 0.131 0.000 0.799 146 V HN 0.895 nan 8.190 nan 0.000 0.462 147 A N 0.664 123.562 122.820 0.130 0.000 2.599 147 A HA 0.820 5.136 4.320 -0.006 0.000 0.290 147 A C -1.237 176.357 177.584 0.016 0.000 1.101 147 A CA -0.295 51.794 52.037 0.087 0.000 0.674 147 A CB 1.454 20.578 19.000 0.207 0.000 1.277 147 A HN 0.646 nan 8.150 nan 0.000 0.419 148 E N -0.463 119.691 120.200 -0.077 0.000 2.375 148 E HA 0.754 5.100 4.350 -0.006 0.000 0.280 148 E C -0.792 175.750 176.600 -0.097 0.000 0.972 148 E CA -0.682 55.688 56.400 -0.049 0.000 0.782 148 E CB 1.971 31.648 29.700 -0.038 0.000 1.229 148 E HN 2.018 nan 8.360 nan 0.000 0.439 149 A N 1.719 124.514 122.820 -0.042 0.000 2.586 149 A HA 0.581 4.897 4.320 -0.006 0.000 0.291 149 A C -1.648 175.938 177.584 0.003 0.000 1.062 149 A CA -0.832 51.178 52.037 -0.046 0.000 0.666 149 A CB 1.858 20.819 19.000 -0.066 0.000 1.281 149 A HN 0.616 nan 8.150 nan 0.000 0.421 150 E N -0.213 119.995 120.200 0.014 0.000 2.248 150 E HA 0.656 5.003 4.350 -0.006 0.000 0.267 150 E C -1.742 174.906 176.600 0.079 0.000 0.877 150 E CA -0.583 55.848 56.400 0.052 0.000 0.759 150 E CB 2.116 31.842 29.700 0.045 0.000 1.182 150 E HN 0.466 nan 8.360 nan 0.000 0.418 151 L N 1.918 123.226 121.223 0.142 0.000 2.409 151 L HA 0.510 4.846 4.340 -0.006 0.000 0.262 151 L C -0.622 176.421 176.870 0.288 0.000 0.992 151 L CA -0.706 54.280 54.840 0.244 0.000 0.817 151 L CB 1.678 43.915 42.059 0.298 0.000 1.350 151 L HN 0.262 nan 8.230 nan 0.000 0.411 152 K N 1.496 122.067 120.400 0.285 0.000 2.376 152 K HA 0.914 5.230 4.320 -0.006 0.000 0.257 152 K C -1.400 175.202 176.600 0.003 0.000 0.939 152 K CA -0.396 55.977 56.287 0.145 0.000 0.809 152 K CB 1.894 34.452 32.500 0.096 0.000 1.121 152 K HN 0.824 nan 8.250 nan 0.000 0.425 153 A N 4.355 127.051 122.820 -0.207 0.000 2.386 153 A HA 0.709 5.026 4.320 -0.006 0.000 0.308 153 A C -1.239 176.137 177.584 -0.347 0.000 1.128 153 A CA -0.899 50.774 52.037 -0.606 0.000 0.789 153 A CB 1.674 20.003 19.000 -1.120 0.000 1.325 153 A HN 0.763 nan 8.150 nan 0.000 0.437 154 M N 2.165 121.453 119.600 -0.521 0.000 2.263 154 M HA 0.494 4.970 4.480 -0.006 0.000 0.295 154 M C -1.841 174.201 176.300 -0.429 0.000 1.028 154 M CA -0.498 54.560 55.300 -0.403 0.000 0.921 154 M CB 1.078 33.394 32.600 -0.473 0.000 1.601 154 M HN 0.644 nan 8.290 nan 0.000 0.440 155 I N 4.068 124.538 120.570 -0.167 0.000 2.342 155 I HA 0.556 4.722 4.170 -0.006 0.000 0.291 155 I C 0.047 176.163 176.117 -0.001 0.000 1.010 155 I CA -0.331 60.931 61.300 -0.063 0.000 1.308 155 I CB 1.303 39.349 38.000 0.076 0.000 1.400 155 I HN 0.767 nan 8.210 nan 0.000 0.488 156 A N 5.792 128.614 122.820 0.004 0.000 2.485 156 A HA 0.610 4.926 4.320 -0.006 0.000 0.292 156 A C -0.711 176.896 177.584 0.039 0.000 1.147 156 A CA -0.719 51.349 52.037 0.053 0.000 0.750 156 A CB 1.338 20.402 19.000 0.108 0.000 1.331 156 A HN 0.562 nan 8.150 nan 0.000 0.419 157 E N 0.975 121.196 120.200 0.034 0.000 2.324 157 E HA 0.167 4.513 4.350 -0.006 0.000 0.271 157 E C 0.067 176.664 176.600 -0.005 0.000 1.028 157 E CA -0.108 56.290 56.400 -0.005 0.000 0.890 157 E CB 0.878 30.578 29.700 -0.000 0.000 1.004 157 E HN 0.528 nan 8.360 nan 0.000 0.431 158 R N 2.499 122.976 120.500 -0.038 0.000 2.756 158 R HA -0.050 4.287 4.340 -0.006 0.000 0.264 158 R C -0.102 176.183 176.300 -0.025 0.000 1.026 158 R CA 0.678 56.757 56.100 -0.035 0.000 1.121 158 R CB 0.325 30.586 30.300 -0.066 0.000 0.999 158 R HN 0.446 nan 8.270 nan 0.000 0.449 159 E N 0.000 120.187 120.200 -0.022 0.000 2.725 159 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 159 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 159 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440