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 1yud_1_D DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.871 176.000 -0.215 0.000 1.003 2 Q CA 0.000 55.735 55.803 -0.114 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 N N 1.455 119.985 118.700 -0.284 0.000 2.487 3 N HA 0.653 5.392 4.740 -0.000 0.000 0.292 3 N C 0.794 176.019 175.510 -0.475 0.000 1.108 3 N CA 0.425 53.274 53.050 -0.335 0.000 0.956 3 N CB 1.499 39.868 38.487 -0.196 0.000 1.176 3 N HN 0.557 nan 8.380 nan 0.000 0.484 4 A N 2.303 124.797 122.820 -0.544 0.000 1.917 4 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 4 A C 1.453 178.931 177.584 -0.176 0.000 1.182 4 A CA 1.868 53.674 52.037 -0.385 0.000 0.633 4 A CB -0.730 18.206 19.000 -0.108 0.000 0.819 4 A HN 0.882 nan 8.150 nan 0.000 0.448 5 D N -0.569 119.714 120.400 -0.195 0.000 2.264 5 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 5 D C 1.023 177.193 176.300 -0.216 0.000 0.966 5 D CA 1.341 55.217 54.000 -0.207 0.000 0.864 5 D CB -0.257 40.431 40.800 -0.188 0.000 0.933 5 D HN 0.489 nan 8.370 nan 0.000 0.499 6 D N -0.006 120.266 120.400 -0.215 0.000 2.117 6 D HA -0.090 4.549 4.640 -0.000 0.000 0.198 6 D C 1.782 178.015 176.300 -0.112 0.000 0.982 6 D CA 0.699 54.583 54.000 -0.193 0.000 0.828 6 D CB -0.248 40.429 40.800 -0.206 0.000 0.967 6 D HN 0.182 nan 8.370 nan 0.000 0.464 7 F N 0.407 120.313 119.950 -0.073 0.000 2.084 7 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 7 F C 2.244 177.966 175.800 -0.130 0.000 1.111 7 F CA 0.560 58.519 58.000 -0.068 0.000 1.224 7 F CB -0.376 38.584 39.000 -0.067 0.000 0.991 7 F HN -0.037 nan 8.300 nan 0.000 0.471 8 I N 0.209 120.771 120.570 -0.013 0.000 2.264 8 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 8 I C 2.101 178.113 176.117 -0.175 0.000 1.111 8 I CA 1.789 62.987 61.300 -0.169 0.000 1.382 8 I CB -0.697 37.040 38.000 -0.437 0.000 1.060 8 I HN 0.091 nan 8.210 nan 0.000 0.418 9 K N 0.200 120.470 120.400 -0.216 0.000 1.965 9 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 9 K C 2.077 178.539 176.600 -0.229 0.000 1.042 9 K CA 2.057 58.169 56.287 -0.292 0.000 0.950 9 K CB -0.509 31.712 32.500 -0.467 0.000 0.733 9 K HN 0.280 nan 8.250 nan 0.000 0.441 10 F N 1.791 121.649 119.950 -0.154 0.000 2.063 10 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 10 F C 2.144 177.873 175.800 -0.120 0.000 1.105 10 F CA 1.450 59.366 58.000 -0.140 0.000 1.215 10 F CB -0.572 38.322 39.000 -0.177 0.000 0.972 10 F HN 0.099 nan 8.300 nan 0.000 0.483 11 L N -0.552 120.711 121.223 0.068 0.000 2.465 11 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 11 L C 0.335 177.183 176.870 -0.035 0.000 1.145 11 L CA 0.699 55.511 54.840 -0.046 0.000 0.834 11 L CB -0.800 41.110 42.059 -0.248 0.000 0.944 11 L HN 0.269 nan 8.230 nan 0.000 0.451 12 E N 0.231 120.396 120.200 -0.058 0.000 2.442 12 E HA -0.177 4.173 4.350 -0.000 0.000 0.256 12 E C -0.353 176.181 176.600 -0.110 0.000 1.095 12 E CA -0.050 56.298 56.400 -0.086 0.000 0.747 12 E CB -1.790 27.869 29.700 -0.069 0.000 1.310 12 E HN 0.410 nan 8.360 nan 0.000 0.396 13 L N 1.298 122.456 121.223 -0.109 0.000 2.410 13 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 13 L C 1.502 178.316 176.870 -0.095 0.000 1.144 13 L CA 0.351 55.134 54.840 -0.095 0.000 0.863 13 L CB 0.266 42.307 42.059 -0.028 0.000 1.140 13 L HN 0.130 nan 8.230 nan 0.000 0.463 14 E N 2.537 122.643 120.200 -0.155 0.000 4.111 14 E HA 0.287 4.636 4.350 -0.000 0.000 0.312 14 E C -0.640 176.061 176.600 0.169 0.000 1.208 14 E CA -0.499 55.853 56.400 -0.079 0.000 1.785 14 E CB 0.459 30.010 29.700 -0.248 0.000 1.660 14 E HN 0.480 nan 8.360 nan 0.000 0.734 15 Q N -0.417 119.505 119.800 0.203 0.000 2.365 15 Q HA 0.287 4.627 4.340 -0.000 0.000 0.269 15 Q C -1.375 174.810 176.000 0.308 0.000 1.061 15 Q CA -0.352 55.609 55.803 0.262 0.000 0.816 15 Q CB 1.640 30.487 28.738 0.182 0.000 1.325 15 Q HN 0.415 nan 8.270 nan 0.000 0.446 16 H N 1.243 120.397 119.070 0.139 0.000 2.463 16 H HA 0.210 4.766 4.556 -0.000 0.000 0.332 16 H C 0.664 175.965 175.328 -0.045 0.000 1.127 16 H CA -0.517 55.559 56.048 0.047 0.000 1.238 16 H CB 1.723 31.505 29.762 0.033 0.000 1.478 16 H HN 0.514 nan 8.280 nan 0.000 0.499 17 V N 4.103 124.152 119.914 0.225 0.000 2.594 17 V HA -0.175 3.945 4.120 -0.000 0.000 0.253 17 V C 1.647 177.813 176.094 0.120 0.000 1.069 17 V CA 2.486 64.857 62.300 0.120 0.000 1.082 17 V CB -0.463 31.378 31.823 0.031 0.000 0.680 17 V HN 0.929 nan 8.190 nan 0.000 0.469 18 E N -0.526 119.716 120.200 0.069 0.000 2.340 18 E HA 0.393 4.743 4.350 -0.000 0.000 0.194 18 E C 0.901 177.272 176.600 -0.381 0.000 0.996 18 E CA 0.771 57.105 56.400 -0.111 0.000 0.869 18 E CB 0.470 30.013 29.700 -0.262 0.000 0.835 18 E HN 0.641 nan 8.360 nan 0.000 0.493 19 G N -0.481 108.161 108.800 -0.263 0.000 2.339 19 G HA2 0.334 4.294 3.960 -0.000 0.000 0.381 19 G HA3 0.334 4.294 3.960 -0.000 0.000 0.381 19 G C 0.190 174.954 174.900 -0.226 0.000 1.400 19 G CA -0.362 44.548 45.100 -0.315 0.000 1.002 19 G HN 0.773 nan 8.290 nan 0.000 0.633 20 G N -1.329 107.200 108.800 -0.453 0.000 2.806 20 G HA2 0.279 4.239 3.960 -0.000 0.000 0.236 20 G HA3 0.279 4.239 3.960 -0.000 0.000 0.236 20 G C -0.309 174.102 174.900 -0.815 0.000 1.387 20 G CA 0.275 44.892 45.100 -0.806 0.000 0.884 20 G HN 1.694 nan 8.290 nan 0.000 0.560 21 F N 0.097 119.937 119.950 -0.183 0.000 2.480 21 F HA 0.764 5.291 4.527 -0.000 0.000 0.329 21 F C 0.514 176.364 175.800 0.084 0.000 1.091 21 F CA -0.332 57.666 58.000 -0.003 0.000 0.972 21 F CB 1.732 40.703 39.000 -0.048 0.000 1.150 21 F HN 0.828 nan 8.300 nan 0.000 0.467 22 Y N -0.148 120.269 120.300 0.195 0.000 2.705 22 Y HA 0.889 5.439 4.550 -0.000 0.000 0.332 22 Y C -1.165 174.812 175.900 0.128 0.000 1.157 22 Y CA -1.452 56.767 58.100 0.197 0.000 1.091 22 Y CB 1.860 40.453 38.460 0.222 0.000 1.301 22 Y HN 0.567 nan 8.280 nan 0.000 0.488 23 R N 1.428 121.907 120.500 -0.034 0.000 3.262 23 R HA 0.191 4.531 4.340 -0.000 0.000 0.270 23 R C -1.927 174.419 176.300 0.078 0.000 1.147 23 R CA -0.554 55.423 56.100 -0.205 0.000 1.189 23 R CB 1.535 31.821 30.300 -0.024 0.000 1.271 23 R HN 0.936 nan 8.270 nan 0.000 0.447 24 S N 1.662 117.388 115.700 0.042 0.000 2.546 24 S HA 0.001 4.470 4.470 -0.000 0.000 0.290 24 S C 1.513 176.091 174.600 -0.037 0.000 1.262 24 S CA 0.460 58.689 58.200 0.049 0.000 1.083 24 S CB 0.923 64.140 63.200 0.028 0.000 0.859 24 S HN 0.673 nan 8.310 nan 0.000 0.495 25 S N 3.097 118.749 115.700 -0.079 0.000 2.384 25 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 25 S C -0.063 174.307 174.600 -0.384 0.000 1.041 25 S CA 0.197 58.253 58.200 -0.239 0.000 0.948 25 S CB -0.267 62.745 63.200 -0.313 0.000 0.872 25 S HN 0.658 nan 8.310 nan 0.000 0.512 26 Y N 0.135 120.453 120.300 0.031 0.000 2.644 26 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 26 Y C -0.148 175.742 175.900 -0.017 0.000 1.119 26 Y CA -1.283 56.852 58.100 0.058 0.000 1.060 26 Y CB 1.662 40.244 38.460 0.204 0.000 1.294 26 Y HN 0.152 nan 8.280 nan 0.000 0.472 27 R N 0.449 120.873 120.500 -0.125 0.000 2.522 27 R HA 0.416 4.756 4.340 -0.000 0.000 0.273 27 R C -1.054 174.730 176.300 -0.860 0.000 1.133 27 R CA -0.423 55.369 56.100 -0.512 0.000 0.969 27 R CB 1.834 32.003 30.300 -0.219 0.000 1.235 27 R HN 0.762 nan 8.270 nan 0.000 0.433 28 S N 1.293 116.016 115.700 -1.627 0.000 2.550 28 S HA -0.063 4.407 4.470 -0.000 0.000 0.285 28 S C 0.648 174.967 174.600 -0.469 0.000 1.326 28 S CA 0.496 58.008 58.200 -1.146 0.000 1.037 28 S CB 0.690 63.145 63.200 -1.242 0.000 0.838 28 S HN 0.720 nan 8.310 nan 0.000 0.519 29 E N 0.658 120.706 120.200 -0.253 0.000 2.415 29 E HA 0.086 4.436 4.350 -0.000 0.000 0.197 29 E C 0.187 176.738 176.600 -0.081 0.000 1.007 29 E CA 0.124 56.447 56.400 -0.128 0.000 0.890 29 E CB 0.361 30.022 29.700 -0.066 0.000 0.891 29 E HN 0.575 nan 8.360 nan 0.000 0.496 30 T N 1.360 115.869 114.554 -0.076 0.000 2.913 30 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 30 T C 0.059 174.758 174.700 -0.002 0.000 1.029 30 T CA -0.335 61.757 62.100 -0.013 0.000 1.104 30 T CB 1.336 70.221 68.868 0.028 0.000 0.964 30 T HN 0.089 nan 8.240 nan 0.000 0.532 31 A N 1.398 124.242 122.820 0.040 0.000 2.252 31 A HA 0.722 5.042 4.320 -0.000 0.000 0.305 31 A C 0.074 177.767 177.584 0.181 0.000 1.097 31 A CA -0.479 51.604 52.037 0.077 0.000 0.849 31 A CB 0.338 19.366 19.000 0.048 0.000 1.142 31 A HN 0.864 nan 8.150 nan 0.000 0.499 32 F N -1.216 118.737 119.950 0.005 0.000 2.784 32 F HA 0.316 4.843 4.527 -0.000 0.000 0.316 32 F C -0.540 175.270 175.800 0.017 0.000 1.026 32 F CA 0.179 58.191 58.000 0.020 0.000 1.188 32 F CB 0.674 39.693 39.000 0.033 0.000 0.999 32 F HN 0.513 nan 8.300 nan 0.000 0.605 33 D N -0.971 119.393 120.400 -0.060 0.000 2.664 33 D HA 0.308 4.947 4.640 -0.000 0.000 0.292 33 D C -2.037 174.239 176.300 -0.040 0.000 1.214 33 D CA -1.083 52.831 54.000 -0.145 0.000 0.932 33 D CB 1.119 41.826 40.800 -0.156 0.000 1.420 33 D HN -0.307 nan 8.370 nan 0.000 0.471 34 P HA -0.067 nan 4.420 nan 0.000 0.220 34 P C 0.857 178.160 177.300 0.004 0.000 1.148 34 P CA 1.378 64.469 63.100 -0.014 0.000 0.803 34 P CB 0.389 32.079 31.700 -0.017 0.000 0.782 35 S N -1.872 113.834 115.700 0.010 0.000 2.583 35 S HA 0.168 4.638 4.470 -0.000 0.000 0.203 35 S C 0.913 175.546 174.600 0.056 0.000 0.952 35 S CA -0.265 57.953 58.200 0.031 0.000 0.887 35 S CB -0.776 62.443 63.200 0.032 0.000 0.857 35 S HN -0.204 nan 8.310 nan 0.000 0.611 36 R N 2.722 123.276 120.500 0.091 0.000 2.566 36 R HA 0.219 4.559 4.340 -0.000 0.000 0.273 36 R C 0.042 176.450 176.300 0.179 0.000 0.981 36 R CA 0.415 56.614 56.100 0.164 0.000 1.091 36 R CB -0.100 30.388 30.300 0.313 0.000 0.924 36 R HN 0.477 nan 8.270 nan 0.000 0.411 37 Q N 2.027 121.892 119.800 0.108 0.000 2.227 37 Q HA 0.072 4.412 4.340 -0.000 0.000 0.245 37 Q C 0.990 177.014 176.000 0.039 0.000 0.926 37 Q CA -0.514 55.308 55.803 0.032 0.000 0.895 37 Q CB 1.077 29.761 28.738 -0.090 0.000 1.230 37 Q HN 0.451 nan 8.270 nan 0.000 0.450 38 L N 2.046 123.269 121.223 0.001 0.000 2.137 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 38 L C 0.163 177.066 176.870 0.055 0.000 1.085 38 L CA 1.797 56.637 54.840 0.001 0.000 0.760 38 L CB 0.085 42.192 42.059 0.080 0.000 0.893 38 L HN 0.650 nan 8.230 nan 0.000 0.434 39 W N -2.838 118.438 121.300 -0.040 0.000 3.173 39 W HA 0.498 5.157 4.660 -0.000 0.000 0.313 39 W C -1.419 175.115 176.519 0.026 0.000 1.228 39 W CA -0.488 56.840 57.345 -0.027 0.000 1.185 39 W CB -0.028 29.410 29.460 -0.037 0.000 1.390 39 W HN -0.064 nan 8.180 nan 0.000 0.568 40 S N 1.153 117.146 115.700 0.489 0.000 2.619 40 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 40 S C -1.431 173.426 174.600 0.428 0.000 1.150 40 S CA -0.424 57.998 58.200 0.371 0.000 0.978 40 S CB 2.013 65.330 63.200 0.195 0.000 1.041 40 S HN 0.809 nan 8.310 nan 0.000 0.485 41 S N 2.750 118.713 115.700 0.439 0.000 2.607 41 S HA 0.910 5.380 4.470 -0.000 0.000 0.303 41 S C -0.288 174.395 174.600 0.139 0.000 1.086 41 S CA -0.827 57.524 58.200 0.251 0.000 0.995 41 S CB 0.629 63.956 63.200 0.211 0.000 1.084 41 S HN 1.191 nan 8.310 nan 0.000 0.507 42 I N -0.495 120.114 120.570 0.065 0.000 3.467 42 I HA 0.697 4.866 4.170 -0.000 0.000 0.314 42 I C -1.994 174.152 176.117 0.048 0.000 1.177 42 I CA -1.237 60.102 61.300 0.065 0.000 0.943 42 I CB 1.416 39.498 38.000 0.136 0.000 1.338 42 I HN 0.532 nan 8.210 nan 0.000 0.482 43 Y N 0.971 121.387 120.300 0.194 0.000 2.393 43 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 43 Y C -1.224 174.843 175.900 0.277 0.000 0.988 43 Y CA -0.944 57.268 58.100 0.187 0.000 1.078 43 Y CB 2.046 40.567 38.460 0.101 0.000 1.203 43 Y HN 0.468 nan 8.280 nan 0.000 0.453 44 F N 5.257 125.359 119.950 0.254 0.000 2.579 44 F HA 0.594 5.121 4.527 -0.000 0.000 0.325 44 F C -1.937 173.954 175.800 0.151 0.000 1.162 44 F CA -0.744 57.355 58.000 0.165 0.000 0.946 44 F CB 0.758 39.748 39.000 -0.017 0.000 1.211 44 F HN 0.437 nan 8.300 nan 0.000 0.447 45 L N 6.304 127.327 121.223 -0.335 0.000 2.334 45 L HA 0.711 5.050 4.340 -0.000 0.000 0.273 45 L C -1.849 174.812 176.870 -0.349 0.000 1.013 45 L CA -1.044 53.698 54.840 -0.163 0.000 0.816 45 L CB 1.598 43.729 42.059 0.120 0.000 1.278 45 L HN 0.623 nan 8.230 nan 0.000 0.431 46 L N 4.258 125.426 121.223 -0.092 0.000 2.408 46 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 46 L C -0.126 176.835 176.870 0.153 0.000 0.986 46 L CA -0.113 54.691 54.840 -0.058 0.000 0.820 46 L CB 1.808 43.880 42.059 0.022 0.000 1.303 46 L HN 0.648 nan 8.230 nan 0.000 0.411 47 R N 0.588 121.191 120.500 0.171 0.000 2.748 47 R HA 0.459 4.798 4.340 -0.000 0.000 0.220 47 R C 0.712 177.110 176.300 0.163 0.000 1.404 47 R CA -0.126 56.118 56.100 0.239 0.000 1.039 47 R CB 1.071 31.553 30.300 0.303 0.000 1.904 47 R HN 0.706 nan 8.270 nan 0.000 0.529 48 T N -0.553 114.092 114.554 0.152 0.000 2.668 48 T HA -0.075 4.275 4.350 -0.000 0.000 0.262 48 T C 1.140 175.894 174.700 0.090 0.000 1.045 48 T CA 1.567 63.738 62.100 0.117 0.000 1.152 48 T CB -0.470 68.462 68.868 0.105 0.000 0.864 48 T HN 0.727 nan 8.240 nan 0.000 0.419 49 G N 2.470 111.319 108.800 0.081 0.000 3.562 49 G HA2 0.244 4.204 3.960 -0.000 0.000 0.279 49 G HA3 0.244 4.204 3.960 -0.000 0.000 0.279 49 G C -0.173 174.761 174.900 0.057 0.000 1.314 49 G CA -0.225 44.913 45.100 0.065 0.000 1.189 49 G HN 0.269 nan 8.290 nan 0.000 0.562 50 E N 0.256 120.488 120.200 0.053 0.000 2.212 50 E HA 0.546 4.895 4.350 -0.000 0.000 0.268 50 E C -0.578 176.048 176.600 0.042 0.000 0.902 50 E CA -0.595 55.812 56.400 0.013 0.000 0.779 50 E CB 2.766 32.435 29.700 -0.051 0.000 1.172 50 E HN 0.194 nan 8.360 nan 0.000 0.409 51 V N -1.281 118.657 119.914 0.040 0.000 3.120 51 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 51 V C -0.536 175.587 176.094 0.048 0.000 1.238 51 V CA -0.920 61.436 62.300 0.093 0.000 1.008 51 V CB 2.038 33.924 31.823 0.105 0.000 1.064 51 V HN 0.511 nan 8.190 nan 0.000 0.434 52 S N 1.533 117.312 115.700 0.133 0.000 2.430 52 S HA 0.500 4.970 4.470 -0.000 0.000 0.289 52 S C -0.077 174.563 174.600 0.068 0.000 1.143 52 S CA -0.376 57.861 58.200 0.062 0.000 1.067 52 S CB -0.454 62.835 63.200 0.148 0.000 0.964 52 S HN 0.934 nan 8.310 nan 0.000 0.485 53 H N 3.216 122.295 119.070 0.016 0.000 2.707 53 H HA 0.127 4.683 4.556 -0.000 0.000 0.359 53 H C -0.136 175.278 175.328 0.142 0.000 1.113 53 H CA -0.540 55.508 56.048 -0.000 0.000 1.422 53 H CB 0.384 30.178 29.762 0.055 0.000 1.443 53 H HN 0.580 nan 8.280 nan 0.000 0.591 54 F N 3.499 123.583 119.950 0.223 0.000 2.392 54 F HA -0.101 4.426 4.527 -0.000 0.000 0.385 54 F C 0.941 176.905 175.800 0.273 0.000 1.032 54 F CA 0.268 58.351 58.000 0.138 0.000 1.008 54 F CB -0.537 38.522 39.000 0.099 0.000 0.915 54 F HN 0.661 nan 8.300 nan 0.000 0.532 55 H N 1.614 120.816 119.070 0.219 0.000 2.855 55 H HA 0.747 5.303 4.556 -0.000 0.000 0.363 55 H C -0.886 174.575 175.328 0.221 0.000 1.185 55 H CA -1.500 54.600 56.048 0.088 0.000 1.174 55 H CB 1.377 30.997 29.762 -0.238 0.000 1.857 55 H HN 0.488 nan 8.280 nan 0.000 0.565 56 R N 1.449 122.085 120.500 0.227 0.000 2.686 56 R HA 0.449 4.789 4.340 -0.000 0.000 0.286 56 R C -1.717 174.728 176.300 0.242 0.000 0.969 56 R CA -0.881 55.401 56.100 0.303 0.000 0.898 56 R CB 1.418 31.989 30.300 0.451 0.000 1.183 56 R HN 0.520 nan 8.270 nan 0.000 0.456 57 L N 1.214 122.622 121.223 0.308 0.000 2.331 57 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 57 L C 0.841 177.784 176.870 0.122 0.000 1.015 57 L CA -0.149 54.831 54.840 0.234 0.000 0.807 57 L CB 2.086 44.345 42.059 0.333 0.000 1.293 57 L HN 0.745 nan 8.230 nan 0.000 0.451 58 T N 0.374 114.963 114.554 0.058 0.000 3.092 58 T HA 0.635 4.984 4.350 -0.000 0.000 0.258 58 T C -0.018 174.712 174.700 0.050 0.000 1.031 58 T CA 0.364 62.493 62.100 0.048 0.000 0.925 58 T CB 0.202 69.089 68.868 0.031 0.000 1.036 58 T HN 0.588 nan 8.240 nan 0.000 0.544 59 A N 0.513 123.366 122.820 0.055 0.000 2.609 59 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 59 A C -1.610 176.012 177.584 0.063 0.000 1.096 59 A CA -0.850 51.219 52.037 0.054 0.000 0.684 59 A CB 1.035 20.064 19.000 0.049 0.000 1.282 59 A HN 0.081 nan 8.150 nan 0.000 0.412 60 D N 0.718 121.141 120.400 0.038 0.000 2.357 60 D HA 0.485 5.124 4.640 -0.000 0.000 0.242 60 D C 0.141 176.496 176.300 0.092 0.000 1.153 60 D CA 0.481 54.497 54.000 0.027 0.000 0.918 60 D CB 1.010 41.802 40.800 -0.013 0.000 1.181 60 D HN 0.596 nan 8.370 nan 0.000 0.435 64 Y N 2.771 123.157 120.300 0.144 0.000 2.360 64 Y HA 0.563 5.112 4.550 -0.000 0.000 0.337 64 Y C -0.124 175.726 175.900 -0.084 0.000 1.039 64 Y CA -1.122 56.976 58.100 -0.004 0.000 1.109 64 Y CB 1.263 39.623 38.460 -0.166 0.000 1.201 64 Y HN 0.237 nan 8.280 nan 0.000 0.458 65 F N 4.022 123.966 119.950 -0.009 0.000 2.391 65 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 65 F C 0.756 176.519 175.800 -0.061 0.000 1.122 65 F CA -0.256 57.730 58.000 -0.023 0.000 1.120 65 F CB 0.409 39.430 39.000 0.034 0.000 1.142 65 F HN 0.653 nan 8.300 nan 0.000 0.483 66 H N 4.253 122.993 119.070 -0.549 0.000 2.388 66 H HA 0.532 5.088 4.556 -0.000 0.000 0.304 66 H C 0.350 175.358 175.328 -0.533 0.000 1.049 66 H CA 1.021 56.843 56.048 -0.377 0.000 1.371 66 H CB 0.332 29.950 29.762 -0.241 0.000 1.436 66 H HN 0.546 nan 8.280 nan 0.000 0.544 67 A N -1.229 121.044 122.820 -0.912 0.000 2.569 67 A HA 0.511 4.831 4.320 -0.000 0.000 0.292 67 A C 0.185 177.404 177.584 -0.607 0.000 1.032 67 A CA 0.187 51.917 52.037 -0.512 0.000 0.669 67 A CB 0.541 19.489 19.000 -0.087 0.000 1.290 67 A HN 0.666 nan 8.150 nan 0.000 0.422 68 G N -0.178 108.502 108.800 -0.201 0.000 2.464 68 G HA2 0.274 4.234 3.960 -0.000 0.000 0.216 68 G HA3 0.274 4.234 3.960 -0.000 0.000 0.216 68 G C -0.467 174.477 174.900 0.073 0.000 1.186 68 G CA 0.241 45.093 45.100 -0.412 0.000 1.010 68 G HN 1.413 nan 8.290 nan 0.000 0.585 69 Q N 1.033 120.809 119.800 -0.039 0.000 2.286 69 Q HA 0.563 4.903 4.340 -0.000 0.000 0.257 69 Q C 0.940 177.005 176.000 0.107 0.000 0.941 69 Q CA 0.601 56.435 55.803 0.052 0.000 0.912 69 Q CB 1.148 29.906 28.738 0.033 0.000 1.192 69 Q HN 1.182 nan 8.270 nan 0.000 0.410 70 S N 2.360 118.014 115.700 -0.077 0.000 2.568 70 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 70 S C -0.196 174.370 174.600 -0.056 0.000 1.338 70 S CA -0.495 57.560 58.200 -0.241 0.000 1.045 70 S CB 0.427 63.446 63.200 -0.302 0.000 0.873 70 S HN 0.378 nan 8.310 nan 0.000 0.516 71 L N 1.698 122.906 121.223 -0.025 0.000 2.299 71 L HA 0.690 5.029 4.340 -0.000 0.000 0.268 71 L C 0.491 177.302 176.870 -0.099 0.000 1.012 71 L CA -0.514 54.342 54.840 0.027 0.000 0.816 71 L CB 1.245 43.403 42.059 0.166 0.000 1.355 71 L HN 0.784 nan 8.230 nan 0.000 0.457 72 T N 1.105 115.594 114.554 -0.107 0.000 2.841 72 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 72 T C -0.463 174.035 174.700 -0.338 0.000 0.991 72 T CA -0.204 61.704 62.100 -0.320 0.000 0.966 72 T CB 0.882 69.495 68.868 -0.425 0.000 0.962 72 T HN 0.241 nan 8.240 nan 0.000 0.438 73 I N 3.394 123.665 120.570 -0.498 0.000 2.359 73 I HA 0.487 4.657 4.170 -0.000 0.000 0.294 73 I C -0.703 175.193 176.117 -0.369 0.000 0.987 73 I CA -0.771 60.295 61.300 -0.390 0.000 1.225 73 I CB 0.926 38.543 38.000 -0.639 0.000 1.366 73 I HN 0.573 nan 8.210 nan 0.000 0.466 77 S N 6.341 121.872 115.700 -0.282 0.000 2.568 77 S HA 0.265 4.735 4.470 -0.000 0.000 0.282 77 S C -1.260 173.263 174.600 -0.127 0.000 1.338 77 S CA -0.639 57.461 58.200 -0.166 0.000 1.045 77 S CB 0.672 63.810 63.200 -0.103 0.000 0.873 77 S HN 0.568 nan 8.310 nan 0.000 0.516 78 P HA -0.113 nan 4.420 nan 0.000 0.221 78 P C 0.398 177.756 177.300 0.097 0.000 1.145 78 P CA 1.180 64.311 63.100 0.051 0.000 0.795 78 P CB -0.072 31.642 31.700 0.023 0.000 0.775 79 E N -0.657 119.567 120.200 0.041 0.000 2.416 79 E HA 0.241 4.591 4.350 -0.000 0.000 0.189 79 E C 1.458 178.111 176.600 0.087 0.000 1.091 79 E CA 0.578 57.008 56.400 0.051 0.000 0.889 79 E CB -1.106 28.604 29.700 0.016 0.000 1.015 79 E HN 0.260 nan 8.360 nan 0.000 0.479 80 G N 0.961 109.847 108.800 0.143 0.000 2.168 80 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 80 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 80 G C 0.096 175.022 174.900 0.043 0.000 0.977 80 G CA 0.388 45.592 45.100 0.173 0.000 0.659 80 G HN 0.388 nan 8.290 nan 0.000 0.533 81 E N -0.149 120.026 120.200 -0.042 0.000 2.227 81 E HA 0.550 4.900 4.350 -0.000 0.000 0.282 81 E C -0.079 176.426 176.600 -0.158 0.000 1.015 81 E CA -0.819 55.568 56.400 -0.022 0.000 0.823 81 E CB 0.847 30.537 29.700 -0.016 0.000 1.081 81 E HN 0.336 nan 8.360 nan 0.000 0.396 82 L N 4.165 125.297 121.223 -0.152 0.000 2.289 82 L HA 0.389 4.729 4.340 -0.000 0.000 0.285 82 L C -0.297 176.514 176.870 -0.098 0.000 1.049 82 L CA 0.010 54.697 54.840 -0.255 0.000 0.804 82 L CB 1.561 43.358 42.059 -0.436 0.000 1.195 82 L HN 0.554 nan 8.230 nan 0.000 0.428 83 T N 1.973 116.465 114.554 -0.104 0.000 2.900 83 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 83 T C -0.326 174.303 174.700 -0.117 0.000 1.044 83 T CA 0.094 62.144 62.100 -0.082 0.000 0.995 83 T CB 1.619 70.446 68.868 -0.068 0.000 1.072 83 T HN 0.823 nan 8.240 nan 0.000 0.473 84 T N 0.108 114.562 114.554 -0.168 0.000 2.858 84 T HA 0.913 5.263 4.350 -0.000 0.000 0.285 84 T C -0.586 173.876 174.700 -0.397 0.000 1.052 84 T CA -0.558 61.354 62.100 -0.314 0.000 1.009 84 T CB 1.468 70.109 68.868 -0.380 0.000 1.241 84 T HN 1.511 nan 8.240 nan 0.000 0.542 85 A N 0.816 123.289 122.820 -0.580 0.000 2.555 85 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 85 A C -1.481 175.735 177.584 -0.613 0.000 1.060 85 A CA -0.844 50.748 52.037 -0.741 0.000 0.710 85 A CB 1.722 19.703 19.000 -1.697 0.000 1.282 85 A HN 0.612 nan 8.150 nan 0.000 0.399 86 Q N 1.493 121.030 119.800 -0.438 0.000 2.400 86 Q HA 0.384 4.724 4.340 -0.000 0.000 0.255 86 Q C -1.106 174.723 176.000 -0.285 0.000 1.008 86 Q CA -0.457 55.151 55.803 -0.326 0.000 0.841 86 Q CB 1.542 30.140 28.738 -0.234 0.000 1.220 86 Q HN 0.651 nan 8.270 nan 0.000 0.474 87 L N 2.089 123.148 121.223 -0.274 0.000 2.276 87 L HA 0.752 5.091 4.340 -0.000 0.000 0.286 87 L C 0.260 176.935 176.870 -0.326 0.000 1.061 87 L CA 0.710 55.440 54.840 -0.182 0.000 0.807 87 L CB 0.913 42.953 42.059 -0.031 0.000 1.177 87 L HN 0.690 nan 8.230 nan 0.000 0.429 88 G N 3.774 112.288 108.800 -0.476 0.000 2.327 88 G HA2 0.117 4.076 3.960 -0.000 0.000 0.291 88 G HA3 0.117 4.076 3.960 -0.000 0.000 0.291 88 G C -0.496 174.065 174.900 -0.565 0.000 1.290 88 G CA -0.455 44.058 45.100 -0.978 0.000 0.857 88 G HN 0.523 nan 8.290 nan 0.000 0.520 89 L N 0.050 120.991 121.223 -0.470 0.000 2.693 89 L HA 0.271 4.611 4.340 -0.000 0.000 0.235 89 L C 0.577 177.384 176.870 -0.106 0.000 1.127 89 L CA -0.136 54.603 54.840 -0.167 0.000 0.914 89 L CB 0.454 42.495 42.059 -0.030 0.000 1.193 89 L HN 0.484 nan 8.230 nan 0.000 0.502 90 D N 1.137 121.457 120.400 -0.133 0.000 2.346 90 D HA 0.014 4.654 4.640 -0.000 0.000 0.267 90 D C 1.049 177.308 176.300 -0.068 0.000 1.320 90 D CA 0.409 54.359 54.000 -0.083 0.000 0.951 90 D CB 0.779 41.527 40.800 -0.087 0.000 1.079 90 D HN 0.105 nan 8.370 nan 0.000 0.509 91 L N 3.682 124.879 121.223 -0.043 0.000 2.072 91 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 91 L C 2.542 179.393 176.870 -0.031 0.000 1.079 91 L CA 0.896 55.716 54.840 -0.033 0.000 0.752 91 L CB -0.488 41.560 42.059 -0.018 0.000 0.906 91 L HN 0.475 nan 8.230 nan 0.000 0.436 92 A N 0.414 123.217 122.820 -0.027 0.000 1.915 92 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 92 A C 1.540 179.106 177.584 -0.031 0.000 1.198 92 A CA 1.906 53.928 52.037 -0.024 0.000 0.647 92 A CB -0.724 18.264 19.000 -0.020 0.000 0.825 92 A HN 0.412 nan 8.150 nan 0.000 0.456 93 A N -1.812 120.983 122.820 -0.042 0.000 2.247 93 A HA 0.552 4.871 4.320 -0.000 0.000 0.313 93 A C 1.054 178.603 177.584 -0.058 0.000 1.109 93 A CA 0.035 52.042 52.037 -0.050 0.000 0.890 93 A CB -0.034 18.931 19.000 -0.058 0.000 1.239 93 A HN 0.970 nan 8.150 nan 0.000 0.506 94 G N 0.079 108.840 108.800 -0.066 0.000 3.353 94 G HA2 0.391 4.351 3.960 -0.000 0.000 0.247 94 G HA3 0.391 4.351 3.960 -0.000 0.000 0.247 94 G C -0.115 174.728 174.900 -0.096 0.000 1.025 94 G CA -0.007 45.050 45.100 -0.071 0.000 1.863 94 G HN 0.614 nan 8.290 nan 0.000 0.635 95 E N 0.076 120.217 120.200 -0.099 0.000 2.133 95 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 95 E C -0.268 176.267 176.600 -0.108 0.000 0.930 95 E CA -0.717 55.602 56.400 -0.134 0.000 0.770 95 E CB 1.430 31.032 29.700 -0.165 0.000 1.104 95 E HN 0.125 nan 8.360 nan 0.000 0.403 96 R N 3.460 123.901 120.500 -0.098 0.000 2.599 96 R HA 0.296 4.636 4.340 -0.000 0.000 0.295 96 R C -2.098 174.184 176.300 -0.031 0.000 0.963 96 R CA -2.034 54.041 56.100 -0.042 0.000 0.883 96 R CB 1.127 31.435 30.300 0.013 0.000 1.171 96 R HN 0.283 nan 8.270 nan 0.000 0.450 97 P HA -0.135 nan 4.420 nan 0.000 0.219 97 P C -0.620 176.742 177.300 0.103 0.000 1.146 97 P CA 1.214 64.366 63.100 0.087 0.000 0.808 97 P CB 0.398 32.166 31.700 0.114 0.000 0.779 98 Q N -2.535 117.292 119.800 0.045 0.000 2.528 98 Q HA 0.692 5.032 4.340 -0.000 0.000 0.289 98 Q C -1.245 174.814 176.000 0.099 0.000 1.091 98 Q CA -0.763 55.029 55.803 -0.018 0.000 0.797 98 Q CB 2.269 30.910 28.738 -0.162 0.000 1.466 98 Q HN -0.113 nan 8.270 nan 0.000 0.436 99 F N 0.364 120.218 119.950 -0.160 0.000 2.740 99 F HA 0.375 4.902 4.527 -0.000 0.000 0.312 99 F C -2.303 173.409 175.800 -0.147 0.000 1.121 99 F CA -0.684 57.220 58.000 -0.160 0.000 0.977 99 F CB 1.159 40.038 39.000 -0.201 0.000 1.265 99 F HN 0.448 nan 8.300 nan 0.000 0.443 100 L N 6.286 127.054 121.223 -0.758 0.000 2.305 100 L HA 0.749 5.089 4.340 -0.000 0.000 0.284 100 L C -1.344 175.286 176.870 -0.400 0.000 1.013 100 L CA -0.928 53.662 54.840 -0.418 0.000 0.819 100 L CB 1.497 43.316 42.059 -0.401 0.000 1.227 100 L HN 0.571 nan 8.230 nan 0.000 0.417 101 V N 7.891 127.707 119.914 -0.162 0.000 2.318 101 V HA 0.525 4.645 4.120 -0.000 0.000 0.271 101 V C -2.050 173.873 176.094 -0.285 0.000 1.030 101 V CA -1.917 60.213 62.300 -0.284 0.000 0.844 101 V CB 1.235 32.685 31.823 -0.621 0.000 1.015 101 V HN 0.651 nan 8.190 nan 0.000 0.460 102 P HA 0.119 nan 4.420 nan 0.000 0.266 102 P C -0.681 176.527 177.300 -0.154 0.000 1.195 102 P CA -0.176 62.821 63.100 -0.171 0.000 0.768 102 P CB 0.435 32.046 31.700 -0.147 0.000 0.838 103 K N 1.371 121.725 120.400 -0.077 0.000 2.382 103 K HA 0.391 4.711 4.320 -0.000 0.000 0.275 103 K C 1.010 177.596 176.600 -0.022 0.000 1.009 103 K CA 0.024 56.296 56.287 -0.025 0.000 0.970 103 K CB -0.293 32.214 32.500 0.010 0.000 0.934 103 K HN 0.707 nan 8.250 nan 0.000 0.479 104 G N 1.442 110.249 108.800 0.011 0.000 2.339 104 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.209 104 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.209 104 G C 0.238 175.138 174.900 -0.001 0.000 1.015 104 G CA -0.203 44.904 45.100 0.012 0.000 0.635 104 G HN 1.122 nan 8.290 nan 0.000 0.499 105 C N 1.428 120.705 119.300 -0.039 0.000 2.466 105 C HA 0.824 5.284 4.460 -0.000 0.000 0.379 105 C C 0.997 176.000 174.990 0.020 0.000 1.251 105 C CA -1.516 57.461 59.018 -0.069 0.000 2.263 105 C CB 0.162 27.828 27.740 -0.124 0.000 2.511 105 C HN 0.448 nan 8.230 nan 0.000 0.573 106 I N 4.035 124.552 120.570 -0.088 0.000 2.371 106 I HA 0.448 4.617 4.170 -0.000 0.000 0.290 106 I C 0.053 176.210 176.117 0.067 0.000 1.028 106 I CA 0.330 61.587 61.300 -0.073 0.000 1.345 106 I CB 0.289 38.010 38.000 -0.465 0.000 1.407 106 I HN 0.812 nan 8.210 nan 0.000 0.501 107 F N 4.501 124.435 119.950 -0.027 0.000 2.643 107 F HA 0.971 5.498 4.527 -0.000 0.000 0.314 107 F C -0.259 175.734 175.800 0.321 0.000 1.096 107 F CA -1.180 56.928 58.000 0.181 0.000 0.953 107 F CB 1.196 40.191 39.000 -0.008 0.000 1.345 107 F HN 0.420 nan 8.300 nan 0.000 0.468 108 G N -0.279 108.670 108.800 0.249 0.000 2.788 108 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 108 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 108 G C -1.946 173.006 174.900 0.087 0.000 1.392 108 G CA -0.806 44.269 45.100 -0.042 0.000 0.810 108 G HN 1.018 nan 8.290 nan 0.000 0.508 109 S N -1.967 113.795 115.700 0.102 0.000 2.543 109 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 109 S C -0.648 174.079 174.600 0.211 0.000 1.149 109 S CA 0.458 58.783 58.200 0.209 0.000 0.866 109 S CB 1.357 64.691 63.200 0.223 0.000 1.111 109 S HN 2.117 nan 8.310 nan 0.000 0.457 113 Q N 1.136 120.963 119.800 0.045 0.000 2.364 113 Q HA 0.387 4.727 4.340 -0.000 0.000 0.204 113 Q C -1.055 174.988 176.000 0.071 0.000 1.002 113 Q CA -0.291 55.543 55.803 0.052 0.000 1.012 113 Q CB 0.859 29.625 28.738 0.047 0.000 1.188 113 Q HN 0.109 nan 8.270 nan 0.000 0.522 114 D N -1.336 119.111 120.400 0.079 0.000 2.451 114 D HA 0.558 5.198 4.640 -0.000 0.000 0.259 114 D C 0.438 176.819 176.300 0.134 0.000 1.201 114 D CA 0.761 54.820 54.000 0.099 0.000 1.028 114 D CB 1.099 41.952 40.800 0.089 0.000 1.095 114 D HN 0.608 nan 8.370 nan 0.000 0.539 115 G N -0.580 108.321 108.800 0.169 0.000 2.785 115 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 115 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 115 G C -0.883 174.235 174.900 0.363 0.000 1.251 115 G CA 0.006 45.264 45.100 0.264 0.000 1.129 115 G HN 0.643 nan 8.290 nan 0.000 0.573 116 F N -0.297 119.720 119.950 0.112 0.000 2.662 116 F HA 0.911 5.438 4.527 -0.000 0.000 0.312 116 F C -0.543 175.324 175.800 0.110 0.000 1.113 116 F CA -1.002 57.064 58.000 0.109 0.000 0.951 116 F CB 1.736 40.803 39.000 0.112 0.000 1.344 116 F HN 0.830 nan 8.300 nan 0.000 0.462 117 S N 2.320 117.932 115.700 -0.147 0.000 2.720 117 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 117 S C -1.857 172.657 174.600 -0.143 0.000 1.172 117 S CA -0.405 57.656 58.200 -0.232 0.000 1.019 117 S CB 1.440 64.682 63.200 0.070 0.000 1.049 117 S HN 0.877 nan 8.310 nan 0.000 0.483 118 L N 4.876 125.896 121.223 -0.338 0.000 2.287 118 L HA 0.851 5.191 4.340 -0.000 0.000 0.287 118 L C -1.025 175.763 176.870 -0.137 0.000 1.022 118 L CA -0.251 54.449 54.840 -0.234 0.000 0.814 118 L CB 1.173 42.908 42.059 -0.540 0.000 1.217 118 L HN 0.478 nan 8.230 nan 0.000 0.420 119 V N 3.922 123.921 119.914 0.141 0.000 2.962 119 V HA 0.835 4.955 4.120 -0.000 0.000 0.313 119 V C 0.289 176.584 176.094 0.335 0.000 1.099 119 V CA -0.290 62.123 62.300 0.188 0.000 0.971 119 V CB 2.235 34.231 31.823 0.288 0.000 1.028 119 V HN 0.877 nan 8.190 nan 0.000 0.430 120 G N 1.351 110.248 108.800 0.163 0.000 2.412 120 G HA2 0.592 4.551 3.960 -0.000 0.000 0.318 120 G HA3 0.592 4.551 3.960 -0.000 0.000 0.318 120 G C -0.732 174.222 174.900 0.090 0.000 1.146 120 G CA -0.238 45.023 45.100 0.268 0.000 0.882 120 G HN 0.853 nan 8.290 nan 0.000 0.501 124 S N 6.226 121.998 115.700 0.119 0.000 2.490 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.243 124 S C -1.510 173.086 174.600 -0.007 0.000 1.052 124 S CA 2.305 60.543 58.200 0.064 0.000 1.254 124 S CB -0.571 62.608 63.200 -0.036 0.000 1.191 124 S HN 0.758 nan 8.310 nan 0.000 0.422 125 P HA 0.169 nan 4.420 nan 0.000 0.259 125 P C -0.203 177.118 177.300 0.035 0.000 1.211 125 P CA 0.450 63.438 63.100 -0.186 0.000 0.810 125 P CB -0.259 31.402 31.700 -0.065 0.000 0.815 126 G N 4.605 113.445 108.800 0.066 0.000 2.772 126 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.286 126 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.286 126 G C -0.110 174.874 174.900 0.139 0.000 0.423 126 G CA -0.312 44.856 45.100 0.115 0.000 1.142 126 G HN 0.423 nan 8.290 nan 0.000 0.211 127 F N 3.480 123.442 119.950 0.020 0.000 2.563 127 F HA 0.446 4.973 4.527 -0.000 0.000 0.363 127 F C 1.244 176.979 175.800 -0.108 0.000 1.123 127 F CA 1.061 59.041 58.000 -0.032 0.000 1.307 127 F CB 0.909 39.868 39.000 -0.069 0.000 1.115 127 F HN 0.750 nan 8.300 nan 0.000 0.592 128 T N 1.793 116.367 114.554 0.034 0.000 2.792 128 T HA 0.358 4.708 4.350 -0.000 0.000 0.303 128 T C -0.680 173.952 174.700 -0.113 0.000 1.310 128 T CA -0.825 61.292 62.100 0.028 0.000 1.007 128 T CB 0.811 69.700 68.868 0.036 0.000 1.335 128 T HN 0.275 nan 8.240 nan 0.000 0.504 129 F N 1.259 121.319 119.950 0.184 0.000 2.871 129 F HA 0.405 4.932 4.527 -0.000 0.000 0.317 129 F C 0.727 176.597 175.800 0.116 0.000 1.193 129 F CA -0.677 57.432 58.000 0.182 0.000 1.311 129 F CB -0.316 38.769 39.000 0.141 0.000 1.380 129 F HN 0.631 nan 8.300 nan 0.000 0.557 130 D N -1.317 119.172 120.400 0.148 0.000 2.490 130 D HA 0.054 4.694 4.640 -0.000 0.000 0.246 130 D C 0.715 177.036 176.300 0.034 0.000 1.196 130 D CA 0.288 54.347 54.000 0.099 0.000 0.812 130 D CB 0.459 41.303 40.800 0.073 0.000 1.191 130 D HN 0.051 nan 8.370 nan 0.000 0.531 131 D N -0.359 120.003 120.400 -0.064 0.000 2.513 131 D HA 0.115 4.755 4.640 -0.000 0.000 0.222 131 D C -0.631 175.620 176.300 -0.083 0.000 1.210 131 D CA -0.180 53.746 54.000 -0.125 0.000 0.825 131 D CB 0.939 41.572 40.800 -0.278 0.000 1.037 131 D HN 0.113 nan 8.370 nan 0.000 0.506 132 F N 1.742 121.629 119.950 -0.105 0.000 2.482 132 F HA 0.431 4.958 4.527 -0.000 0.000 0.331 132 F C -0.670 175.214 175.800 0.140 0.000 1.115 132 F CA -0.714 57.347 58.000 0.102 0.000 0.955 132 F CB 1.877 41.087 39.000 0.349 0.000 1.136 132 F HN -0.333 nan 8.300 nan 0.000 0.452 133 E N 5.700 125.527 120.200 -0.622 0.000 2.290 133 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 133 E C -2.221 173.802 176.600 -0.961 0.000 0.889 133 E CA -0.856 55.170 56.400 -0.624 0.000 0.760 133 E CB 1.969 31.413 29.700 -0.426 0.000 1.206 133 E HN 0.709 nan 8.360 nan 0.000 0.419 134 L N 4.415 125.180 121.223 -0.764 0.000 2.331 134 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 134 L C -1.570 174.905 176.870 -0.658 0.000 1.022 134 L CA -0.268 54.280 54.840 -0.487 0.000 0.812 134 L CB 1.003 43.025 42.059 -0.062 0.000 1.257 134 L HN 0.507 nan 8.230 nan 0.000 0.435 135 F N 1.351 121.346 119.950 0.076 0.000 2.520 135 F HA 0.505 5.032 4.527 -0.000 0.000 0.322 135 F C 0.254 176.109 175.800 0.092 0.000 1.103 135 F CA -0.806 57.240 58.000 0.077 0.000 0.926 135 F CB 1.898 40.947 39.000 0.081 0.000 1.154 135 F HN 0.434 nan 8.300 nan 0.000 0.453 136 S N 1.721 117.550 115.700 0.215 0.000 2.545 136 S HA 0.109 4.579 4.470 -0.000 0.000 0.275 136 S C 1.006 175.691 174.600 0.142 0.000 1.299 136 S CA -0.702 57.583 58.200 0.142 0.000 1.048 136 S CB 1.568 64.822 63.200 0.091 0.000 0.938 136 S HN 0.877 nan 8.310 nan 0.000 0.496 137 Q N 1.214 121.078 119.800 0.106 0.000 2.182 137 Q HA -0.303 4.036 4.340 -0.000 0.000 0.213 137 Q C 1.866 177.913 176.000 0.078 0.000 1.000 137 Q CA 2.260 58.118 55.803 0.092 0.000 0.889 137 Q CB -0.184 28.582 28.738 0.048 0.000 0.932 137 Q HN 0.955 nan 8.270 nan 0.000 0.415 138 E N -1.090 119.146 120.200 0.060 0.000 2.106 138 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 138 E C 1.750 178.373 176.600 0.038 0.000 0.984 138 E CA 0.801 57.226 56.400 0.042 0.000 0.806 138 E CB -0.046 29.673 29.700 0.032 0.000 0.750 138 E HN 0.485 nan 8.360 nan 0.000 0.458 139 A N 0.817 123.673 122.820 0.061 0.000 1.929 139 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 139 A C 2.072 179.664 177.584 0.013 0.000 1.176 139 A CA 0.687 52.755 52.037 0.052 0.000 0.628 139 A CB -0.409 18.662 19.000 0.118 0.000 0.816 139 A HN 0.249 nan 8.150 nan 0.000 0.444 140 L N -0.802 120.458 121.223 0.062 0.000 2.552 140 L HA -0.026 4.314 4.340 -0.000 0.000 0.227 140 L C 1.875 178.772 176.870 0.045 0.000 1.146 140 L CA 0.061 54.928 54.840 0.045 0.000 0.858 140 L CB -0.112 42.029 42.059 0.136 0.000 0.969 140 L HN 0.278 nan 8.230 nan 0.000 0.451 141 L N -0.726 120.514 121.223 0.028 0.000 2.408 141 L HA 0.260 4.599 4.340 -0.000 0.000 0.215 141 L C 1.619 178.476 176.870 -0.022 0.000 1.081 141 L CA 0.474 55.331 54.840 0.028 0.000 0.840 141 L CB -0.634 41.447 42.059 0.036 0.000 1.002 141 L HN 0.066 nan 8.230 nan 0.000 0.468 145 P HA -0.173 nan 4.420 nan 0.000 0.218 145 P C 1.616 178.926 177.300 0.017 0.000 1.148 145 P CA 1.651 64.779 63.100 0.047 0.000 0.822 145 P CB 0.266 31.970 31.700 0.005 0.000 0.784 146 Q N -0.382 119.386 119.800 -0.053 0.000 2.547 146 Q HA -0.153 4.187 4.340 -0.000 0.000 0.217 146 Q C -0.211 175.561 176.000 -0.380 0.000 0.978 146 Q CA 1.378 57.054 55.803 -0.213 0.000 0.962 146 Q CB -1.296 27.265 28.738 -0.294 0.000 0.990 146 Q HN 0.454 nan 8.270 nan 0.000 0.538 147 H N -0.876 118.223 119.070 0.048 0.000 2.777 147 H HA 0.255 4.811 4.556 -0.000 0.000 0.244 147 H C 0.993 176.355 175.328 0.057 0.000 1.185 147 H CA -0.362 55.714 56.048 0.047 0.000 0.945 147 H CB 0.894 30.677 29.762 0.035 0.000 1.994 147 H HN 0.114 nan 8.280 nan 0.000 0.638 148 K N 1.405 121.874 120.400 0.115 0.000 2.077 148 K HA -0.268 4.052 4.320 -0.000 0.000 0.213 148 K C 2.090 178.737 176.600 0.078 0.000 1.051 148 K CA 1.590 57.928 56.287 0.085 0.000 0.929 148 K CB -0.051 32.476 32.500 0.044 0.000 0.715 148 K HN 0.365 nan 8.250 nan 0.000 0.451 149 A N 0.623 123.483 122.820 0.068 0.000 1.836 149 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 149 A C 2.181 179.781 177.584 0.027 0.000 1.214 149 A CA 2.113 54.176 52.037 0.043 0.000 0.636 149 A CB -1.275 17.752 19.000 0.045 0.000 0.847 149 A HN 0.290 nan 8.150 nan 0.000 0.451 150 V N -0.051 119.891 119.914 0.047 0.000 2.867 150 V HA -0.139 3.980 4.120 -0.000 0.000 0.260 150 V C 2.123 178.264 176.094 0.077 0.000 1.099 150 V CA 2.171 64.452 62.300 -0.033 0.000 1.122 150 V CB -0.302 31.526 31.823 0.008 0.000 0.708 150 V HN 0.312 nan 8.190 nan 0.000 0.490 151 V N -0.384 119.652 119.914 0.203 0.000 3.129 151 V HA -0.097 4.023 4.120 -0.000 0.000 0.259 151 V C 2.219 178.403 176.094 0.150 0.000 1.116 151 V CA 1.644 64.144 62.300 0.333 0.000 1.127 151 V CB -0.319 31.654 31.823 0.250 0.000 0.742 151 V HN 0.600 nan 8.190 nan 0.000 0.474 152 Q N -0.498 119.327 119.800 0.042 0.000 2.396 152 Q HA 0.036 4.375 4.340 -0.000 0.000 0.209 152 Q C 2.122 178.071 176.000 -0.087 0.000 0.906 152 Q CA 0.181 55.975 55.803 -0.014 0.000 0.927 152 Q CB 0.218 28.954 28.738 -0.002 0.000 1.069 152 Q HN 0.520 nan 8.270 nan 0.000 0.523 153 K N 0.864 121.185 120.400 -0.131 0.000 2.296 153 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 153 K C 1.007 177.449 176.600 -0.262 0.000 1.048 153 K CA 0.688 56.864 56.287 -0.185 0.000 0.966 153 K CB 0.365 32.723 32.500 -0.238 0.000 0.754 153 K HN 0.148 nan 8.250 nan 0.000 0.466 154 L N 0.663 121.665 121.223 -0.369 0.000 3.168 154 L HA 0.267 4.606 4.340 -0.000 0.000 0.277 154 L C -0.562 176.099 176.870 -0.348 0.000 1.245 154 L CA -0.414 54.140 54.840 -0.476 0.000 1.035 154 L CB 1.240 42.616 42.059 -1.138 0.000 1.399 154 L HN -0.083 nan 8.230 nan 0.000 0.580 155 S N 0.824 116.355 115.700 -0.283 0.000 2.546 155 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 155 S C -0.638 173.803 174.600 -0.265 0.000 1.121 155 S CA -0.859 57.215 58.200 -0.210 0.000 0.887 155 S CB 2.244 65.465 63.200 0.036 0.000 1.094 155 S HN 0.242 nan 8.310 nan 0.000 0.474 156 R N 1.904 122.264 120.500 -0.234 0.000 2.221 156 R HA 0.310 4.650 4.340 -0.000 0.000 0.327 156 R C -2.764 173.515 176.300 -0.035 0.000 1.033 156 R CA -1.775 54.246 56.100 -0.132 0.000 0.887 156 R CB -0.207 30.058 30.300 -0.058 0.000 1.057 156 R HN 0.298 nan 8.270 nan 0.000 0.455 157 P HA -0.084 nan 4.420 nan 0.000 0.272 157 P C -0.565 176.744 177.300 0.015 0.000 1.542 157 P CA 0.425 63.526 63.100 0.001 0.000 0.846 157 P CB -0.149 31.550 31.700 -0.002 0.000 1.782 158 E N 0.000 120.214 120.200 0.024 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.418 56.400 0.030 0.000 0.976 158 E CB 0.000 29.718 29.700 0.030 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440