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 3prm_1_C DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTXP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RXLSDNEWGS DATA SEQUENCE TLEASXLAKE XGITIIIWTV AASDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF E 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.103 0.000 2.045 2 D CA 0.000 54.102 54.000 0.170 0.000 0.868 2 D CB 0.000 40.912 40.800 0.187 0.000 0.688 3 F N 2.607 122.491 119.950 -0.111 0.000 2.234 3 F HA 0.203 4.729 4.527 -0.002 0.000 0.296 3 F C 2.124 177.704 175.800 -0.367 0.000 1.089 3 F CA 1.030 58.879 58.000 -0.251 0.000 1.343 3 F CB -0.013 38.773 39.000 -0.357 0.000 1.040 3 F HN -0.029 nan 8.300 nan 0.000 0.498 4 L N 0.228 121.076 121.223 -0.625 0.000 2.083 4 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 4 L C 2.547 179.185 176.870 -0.387 0.000 1.083 4 L CA 1.343 55.744 54.840 -0.732 0.000 0.752 4 L CB -0.696 40.837 42.059 -0.877 0.000 0.899 4 L HN 0.062 nan 8.230 nan 0.000 0.433 5 R N -0.091 120.411 120.500 0.004 0.000 2.193 5 R HA -0.126 4.214 4.340 -0.001 0.000 0.229 5 R C 2.232 178.533 176.300 0.000 0.000 1.110 5 R CA 1.501 57.698 56.100 0.163 0.000 0.988 5 R CB -0.110 30.317 30.300 0.212 0.000 0.871 5 R HN 0.434 nan 8.270 nan 0.000 0.458 6 S N -0.510 115.102 115.700 -0.146 0.000 2.540 6 S HA 0.163 4.632 4.470 -0.001 0.000 0.218 6 S C 0.500 174.962 174.600 -0.231 0.000 0.977 6 S CA -0.484 57.633 58.200 -0.140 0.000 0.918 6 S CB 0.040 63.176 63.200 -0.105 0.000 0.806 6 S HN 0.065 nan 8.310 nan 0.000 0.496 7 L N 2.787 123.805 121.223 -0.341 0.000 2.601 7 L HA 0.160 4.499 4.340 -0.001 0.000 0.277 7 L C 0.353 177.020 176.870 -0.338 0.000 1.219 7 L CA 0.073 54.647 54.840 -0.442 0.000 0.915 7 L CB 0.102 41.866 42.059 -0.492 0.000 1.160 7 L HN 0.209 nan 8.230 nan 0.000 0.494 8 D N 3.816 124.002 120.400 -0.357 0.000 2.411 8 D HA 0.144 4.783 4.640 -0.001 0.000 0.225 8 D C -0.985 175.164 176.300 -0.252 0.000 1.156 8 D CA -0.295 53.589 54.000 -0.193 0.000 0.874 8 D CB 0.302 41.033 40.800 -0.115 0.000 1.034 8 D HN 0.204 nan 8.370 nan 0.000 0.502 9 W N 2.487 123.781 121.300 -0.011 0.000 2.338 9 W HA 0.262 4.923 4.660 0.002 0.000 0.307 9 W C 0.493 177.084 176.519 0.120 0.000 1.167 9 W CA -0.623 56.739 57.345 0.028 0.000 1.208 9 W CB 1.383 30.798 29.460 -0.076 0.000 1.228 9 W HN 0.090 nan 8.180 nan 0.000 0.499 10 T N 3.811 118.570 114.554 0.340 0.000 2.758 10 T HA 0.136 4.485 4.350 -0.001 0.000 0.285 10 T C -0.397 174.408 174.700 0.175 0.000 0.981 10 T CA -0.667 61.556 62.100 0.205 0.000 0.965 10 T CB 1.004 69.923 68.868 0.086 0.000 0.927 10 T HN 0.311 nan 8.240 nan 0.000 0.448 11 Q N 3.082 122.908 119.800 0.042 0.000 2.323 11 Q HA 0.269 4.608 4.340 -0.001 0.000 0.257 11 Q C 1.061 176.952 176.000 -0.181 0.000 1.022 11 Q CA -0.421 55.196 55.803 -0.311 0.000 0.919 11 Q CB 0.643 29.116 28.738 -0.441 0.000 1.220 11 Q HN 0.728 nan 8.270 nan 0.000 0.427 12 V N 2.664 122.469 119.914 -0.181 0.000 2.949 12 V HA 0.344 4.463 4.120 -0.001 0.000 0.245 12 V C 0.715 176.741 176.094 -0.112 0.000 1.086 12 V CA 0.442 62.677 62.300 -0.107 0.000 1.097 12 V CB 0.142 31.923 31.823 -0.070 0.000 0.762 12 V HN 0.664 nan 8.190 nan 0.000 0.470 13 I N -0.322 120.155 120.570 -0.155 0.000 3.195 13 I HA 0.780 4.949 4.170 -0.001 0.000 0.313 13 I C 0.027 176.039 176.117 -0.175 0.000 1.237 13 I CA -0.750 60.475 61.300 -0.125 0.000 0.963 13 I CB 1.928 39.879 38.000 -0.081 0.000 1.278 13 I HN 0.148 nan 8.210 nan 0.000 0.460 14 A N 3.217 125.961 122.820 -0.126 0.000 2.537 14 A HA 0.437 4.756 4.320 -0.001 0.000 0.260 14 A C 1.142 178.643 177.584 -0.139 0.000 1.082 14 A CA 0.841 52.802 52.037 -0.126 0.000 0.765 14 A CB -1.063 17.894 19.000 -0.071 0.000 1.019 14 A HN 1.839 nan 8.150 nan 0.000 0.507 15 G N 1.765 110.445 108.800 -0.199 0.000 2.184 15 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.264 15 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.264 15 G C 0.097 174.909 174.900 -0.146 0.000 0.975 15 G CA 0.698 45.727 45.100 -0.118 0.000 0.642 15 G HN 0.970 nan 8.290 nan 0.000 0.536 16 Q N -0.518 119.088 119.800 -0.323 0.000 2.331 16 Q HA 0.671 5.010 4.340 -0.001 0.000 0.267 16 Q C -1.209 174.518 176.000 -0.455 0.000 1.006 16 Q CA -0.698 54.928 55.803 -0.296 0.000 0.818 16 Q CB 1.654 30.296 28.738 -0.161 0.000 1.276 16 Q HN 0.372 nan 8.270 nan 0.000 0.450 17 Y N -0.029 120.120 120.300 -0.253 0.000 2.524 17 Y HA 0.624 5.173 4.550 -0.002 0.000 0.344 17 Y C -0.234 175.695 175.900 0.047 0.000 1.012 17 Y CA -1.030 57.026 58.100 -0.073 0.000 1.068 17 Y CB 1.793 40.208 38.460 -0.076 0.000 1.249 17 Y HN 0.274 nan 8.280 nan 0.000 0.468 18 V N 1.709 121.820 119.914 0.330 0.000 2.709 18 V HA 0.728 4.848 4.120 -0.001 0.000 0.308 18 V C -0.716 175.441 176.094 0.105 0.000 1.062 18 V CA -0.894 61.531 62.300 0.209 0.000 0.901 18 V CB 1.825 33.679 31.823 0.052 0.000 1.003 18 V HN 0.847 nan 8.190 nan 0.000 0.425 19 S N 2.222 117.813 115.700 -0.182 0.000 2.599 19 S HA 0.619 5.088 4.470 -0.001 0.000 0.287 19 S C -0.760 173.730 174.600 -0.182 0.000 1.105 19 S CA -0.908 57.051 58.200 -0.401 0.000 0.899 19 S CB 2.109 64.648 63.200 -1.102 0.000 1.100 19 S HN 0.652 nan 8.310 nan 0.000 0.482 20 N N 1.988 120.618 118.700 -0.116 0.000 2.696 20 N HA 0.319 5.059 4.740 -0.001 0.000 0.308 20 N C -2.764 172.756 175.510 0.016 0.000 1.915 20 N CA -0.643 52.394 53.050 -0.022 0.000 0.906 20 N CB 0.911 39.388 38.487 -0.017 0.000 1.284 20 N HN 0.540 nan 8.380 nan 0.000 0.488 21 P HA 0.422 nan 4.420 nan 0.000 0.278 21 P C -0.494 176.919 177.300 0.189 0.000 1.266 21 P CA -0.407 62.802 63.100 0.182 0.000 0.807 21 P CB 1.529 33.402 31.700 0.288 0.000 1.094 22 R N 0.410 121.050 120.500 0.233 0.000 2.513 22 R HA 0.702 5.042 4.340 -0.001 0.000 0.301 22 R C -0.863 175.559 176.300 0.202 0.000 0.968 22 R CA -0.456 55.701 56.100 0.095 0.000 0.872 22 R CB 1.209 31.532 30.300 0.038 0.000 1.177 22 R HN 0.573 nan 8.270 nan 0.000 0.444 23 F N -1.376 118.570 119.950 -0.007 0.000 2.719 23 F HA 0.424 4.952 4.527 0.001 0.000 0.309 23 F C -1.145 174.674 175.800 0.033 0.000 1.138 23 F CA -1.474 56.516 58.000 -0.017 0.000 0.943 23 F CB 1.057 40.043 39.000 -0.024 0.000 1.304 23 F HN 0.164 nan 8.300 nan 0.000 0.445 24 N N 2.897 121.733 118.700 0.227 0.000 2.468 24 N HA 0.131 4.870 4.740 -0.001 0.000 0.265 24 N C 1.253 176.943 175.510 0.300 0.000 1.199 24 N CA -0.247 52.887 53.050 0.140 0.000 0.928 24 N CB 1.339 39.882 38.487 0.092 0.000 1.059 24 N HN 0.582 nan 8.380 nan 0.000 0.467 25 I N 1.512 122.172 120.570 0.150 0.000 2.151 25 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 25 I C 2.285 178.624 176.117 0.370 0.000 1.080 25 I CA 1.650 63.117 61.300 0.279 0.000 1.339 25 I CB -1.227 36.844 38.000 0.119 0.000 1.039 25 I HN 0.534 nan 8.210 nan 0.000 0.409 26 S N -0.367 115.455 115.700 0.204 0.000 2.555 26 S HA -0.096 4.374 4.470 -0.001 0.000 0.230 26 S C 1.369 176.007 174.600 0.065 0.000 0.978 26 S CA 0.596 58.883 58.200 0.144 0.000 0.934 26 S CB -0.301 62.948 63.200 0.082 0.000 0.766 26 S HN 0.336 nan 8.310 nan 0.000 0.533 27 D N 0.662 121.073 120.400 0.018 0.000 2.269 27 D HA 0.027 4.666 4.640 -0.001 0.000 0.208 27 D C 0.661 176.622 176.300 -0.566 0.000 0.963 27 D CA 1.040 54.862 54.000 -0.296 0.000 0.864 27 D CB -0.100 40.431 40.800 -0.449 0.000 0.936 27 D HN 0.667 nan 8.370 nan 0.000 0.505 28 Y N -2.262 118.039 120.300 0.003 0.000 2.423 28 Y HA 0.280 4.828 4.550 -0.003 0.000 0.257 28 Y C 0.011 175.641 175.900 -0.451 0.000 1.087 28 Y CA -0.365 57.552 58.100 -0.306 0.000 1.258 28 Y CB 0.690 38.659 38.460 -0.818 0.000 1.237 28 Y HN -0.254 nan 8.280 nan 0.000 0.517 29 F N 0.366 120.445 119.950 0.216 0.000 2.588 29 F HA 0.362 4.888 4.527 -0.003 0.000 0.310 29 F C -0.203 175.667 175.800 0.117 0.000 1.082 29 F CA -1.716 56.383 58.000 0.163 0.000 0.929 29 F CB 1.575 40.659 39.000 0.140 0.000 1.254 29 F HN -0.298 nan 8.300 nan 0.000 0.455 30 E N 2.867 123.247 120.200 0.301 0.000 2.229 30 E HA 0.423 4.772 4.350 -0.001 0.000 0.283 30 E C -0.935 175.777 176.600 0.186 0.000 1.030 30 E CA -0.423 56.094 56.400 0.194 0.000 0.836 30 E CB 0.781 30.562 29.700 0.136 0.000 1.068 30 E HN 0.511 nan 8.360 nan 0.000 0.401 31 I N 4.810 125.457 120.570 0.130 0.000 2.363 31 I HA 0.090 4.259 4.170 -0.001 0.000 0.292 31 I C -0.411 175.740 176.117 0.057 0.000 1.075 31 I CA -0.636 60.715 61.300 0.085 0.000 1.333 31 I CB 0.928 38.962 38.000 0.057 0.000 1.415 31 I HN 0.227 nan 8.210 nan 0.000 0.502 32 V N 7.182 127.128 119.914 0.054 0.000 2.320 32 V HA 0.269 4.388 4.120 -0.001 0.000 0.265 32 V C 0.601 176.702 176.094 0.011 0.000 1.048 32 V CA -0.851 61.469 62.300 0.032 0.000 0.865 32 V CB 0.238 32.086 31.823 0.041 0.000 1.043 32 V HN 0.619 nan 8.190 nan 0.000 0.474 33 R N 3.697 124.191 120.500 -0.011 0.000 2.679 33 R HA 0.306 4.645 4.340 -0.001 0.000 0.268 33 R C -0.126 176.138 176.300 -0.060 0.000 1.044 33 R CA -0.016 56.061 56.100 -0.039 0.000 1.105 33 R CB 0.442 30.709 30.300 -0.055 0.000 0.989 33 R HN 0.610 nan 8.270 nan 0.000 0.447 34 Q N 1.635 121.386 119.800 -0.080 0.000 2.458 34 Q HA 0.517 4.857 4.340 -0.001 0.000 0.282 34 Q C -2.093 173.804 176.000 -0.171 0.000 1.106 34 Q CA -1.913 53.812 55.803 -0.130 0.000 0.814 34 Q CB 1.525 30.228 28.738 -0.057 0.000 1.425 34 Q HN 0.376 nan 8.270 nan 0.000 0.437 35 P HA 0.194 nan 4.420 nan 0.000 0.274 35 P C -0.061 177.171 177.300 -0.113 0.000 1.246 35 P CA -0.212 62.765 63.100 -0.205 0.000 0.795 35 P CB 0.478 32.012 31.700 -0.276 0.000 1.006 36 G N 0.290 109.044 108.800 -0.077 0.000 4.098 36 G HA2 0.072 4.032 3.960 -0.001 0.000 0.300 36 G HA3 0.072 4.032 3.960 -0.001 0.000 0.300 36 G C 0.466 175.369 174.900 0.005 0.000 1.187 36 G CA -0.287 44.786 45.100 -0.045 0.000 0.964 36 G HN 0.459 nan 8.290 nan 0.000 0.559 37 D N -0.361 120.053 120.400 0.024 0.000 2.309 37 D HA 0.092 4.731 4.640 -0.001 0.000 0.212 37 D C 1.847 178.199 176.300 0.088 0.000 0.968 37 D CA 1.145 55.180 54.000 0.058 0.000 0.882 37 D CB -0.095 40.746 40.800 0.069 0.000 0.918 37 D HN 0.542 nan 8.370 nan 0.000 0.503 38 G N -0.243 108.594 108.800 0.062 0.000 2.284 38 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.201 38 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.201 38 G C 0.669 175.608 174.900 0.066 0.000 0.998 38 G CA 0.012 45.189 45.100 0.129 0.000 0.651 38 G HN 0.296 nan 8.290 nan 0.000 0.489 39 N N 0.908 119.574 118.700 -0.057 0.000 2.238 39 N HA 0.084 4.823 4.740 -0.001 0.000 0.222 39 N C 2.144 177.615 175.510 -0.066 0.000 1.133 39 N CA 0.764 53.690 53.050 -0.207 0.000 0.854 39 N CB 0.056 37.919 38.487 -1.040 0.000 1.041 39 N HN 0.769 nan 8.380 nan 0.000 0.510 40 C N -0.530 118.825 119.300 0.091 0.000 2.413 40 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 40 C C 2.385 177.447 174.990 0.121 0.000 1.265 40 C CA 0.071 59.189 59.018 0.168 0.000 1.752 40 C CB -1.869 25.942 27.740 0.118 0.000 1.998 40 C HN 0.360 nan 8.230 nan 0.000 0.489 41 F N 1.671 121.547 119.950 -0.123 0.000 2.095 41 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 41 F C 2.272 177.810 175.800 -0.435 0.000 1.104 41 F CA 1.916 59.615 58.000 -0.501 0.000 1.232 41 F CB -0.549 37.915 39.000 -0.893 0.000 0.987 41 F HN 0.251 nan 8.300 nan 0.000 0.475 42 Y N -0.990 119.275 120.300 -0.058 0.000 2.337 42 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 42 Y C 2.729 178.562 175.900 -0.113 0.000 1.123 42 Y CA 1.323 59.352 58.100 -0.119 0.000 1.201 42 Y CB -1.063 37.420 38.460 0.040 0.000 1.011 42 Y HN 0.115 nan 8.280 nan 0.000 0.545 43 H N -0.550 118.548 119.070 0.047 0.000 2.319 43 H HA -0.141 4.415 4.556 -0.002 0.000 0.299 43 H C 2.312 177.621 175.328 -0.032 0.000 1.092 43 H CA 1.707 57.773 56.048 0.029 0.000 1.302 43 H CB -0.375 29.370 29.762 -0.030 0.000 1.373 43 H HN 0.261 nan 8.280 nan 0.000 0.497 44 S N 0.520 116.229 115.700 0.014 0.000 2.368 44 S HA -0.079 4.390 4.470 -0.001 0.000 0.225 44 S C 2.397 176.916 174.600 -0.134 0.000 1.030 44 S CA 0.764 58.923 58.200 -0.069 0.000 0.999 44 S CB -0.125 63.004 63.200 -0.118 0.000 0.844 44 S HN 0.293 nan 8.310 nan 0.000 0.459 45 I N 1.598 122.002 120.570 -0.277 0.000 2.286 45 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 45 I C 2.655 178.742 176.117 -0.050 0.000 1.115 45 I CA 1.243 62.411 61.300 -0.220 0.000 1.392 45 I CB -0.786 37.026 38.000 -0.314 0.000 1.065 45 I HN 0.270 nan 8.210 nan 0.000 0.418 46 A N 0.513 123.344 122.820 0.018 0.000 1.929 46 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 46 A C 2.179 179.810 177.584 0.078 0.000 1.176 46 A CA 1.455 53.545 52.037 0.088 0.000 0.628 46 A CB -0.463 18.635 19.000 0.163 0.000 0.816 46 A HN 0.343 nan 8.150 nan 0.000 0.444 47 E N 0.193 120.435 120.200 0.069 0.000 2.147 47 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 47 E C 1.406 178.036 176.600 0.050 0.000 1.005 47 E CA 1.481 57.916 56.400 0.058 0.000 0.810 47 E CB -0.283 29.446 29.700 0.047 0.000 0.736 47 E HN 0.621 nan 8.360 nan 0.000 0.460 48 L N -0.508 120.738 121.223 0.038 0.000 2.693 48 L HA 0.264 4.603 4.340 -0.001 0.000 0.235 48 L C 0.549 177.443 176.870 0.040 0.000 1.127 48 L CA 0.294 55.160 54.840 0.044 0.000 0.914 48 L CB 0.230 42.313 42.059 0.041 0.000 1.193 48 L HN 0.071 nan 8.230 nan 0.000 0.502 52 N N 1.511 120.230 118.700 0.032 0.000 2.698 52 N HA -0.176 4.564 4.740 -0.001 0.000 0.258 52 N C 0.152 175.702 175.510 0.067 0.000 0.978 52 N CA 0.761 53.838 53.050 0.045 0.000 0.777 52 N CB 0.014 38.526 38.487 0.043 0.000 0.907 52 N HN 0.407 nan 8.380 nan 0.000 0.543 53 K N 1.258 121.700 120.400 0.070 0.000 2.484 53 K HA -0.015 4.304 4.320 -0.001 0.000 0.280 53 K C 0.658 177.312 176.600 0.090 0.000 1.013 53 K CA 0.694 57.038 56.287 0.094 0.000 1.029 53 K CB 0.354 32.906 32.500 0.087 0.000 0.902 53 K HN 0.474 nan 8.250 nan 0.000 0.481 54 T N -0.063 114.559 114.554 0.113 0.000 2.676 54 T HA 0.241 4.590 4.350 -0.001 0.000 0.269 54 T C 0.548 175.293 174.700 0.074 0.000 0.952 54 T CA -0.555 61.593 62.100 0.080 0.000 1.040 54 T CB 0.645 69.577 68.868 0.107 0.000 1.352 54 T HN 0.379 nan 8.240 nan 0.000 0.554 55 D N -0.314 120.051 120.400 -0.058 0.000 2.363 55 D HA 0.080 4.719 4.640 -0.001 0.000 0.220 55 D C 1.189 177.491 176.300 0.003 0.000 0.994 55 D CA 0.687 54.648 54.000 -0.065 0.000 0.890 55 D CB -0.085 40.561 40.800 -0.257 0.000 0.906 55 D HN 0.527 nan 8.370 nan 0.000 0.530 56 H N -1.592 117.600 119.070 0.205 0.000 2.827 56 H HA 0.283 4.839 4.556 -0.001 0.000 0.269 56 H C 1.704 176.993 175.328 -0.066 0.000 1.031 56 H CA 0.074 56.157 56.048 0.058 0.000 1.202 56 H CB 0.533 30.343 29.762 0.079 0.000 1.511 56 H HN -0.038 nan 8.280 nan 0.000 0.517 57 S N 1.208 117.015 115.700 0.178 0.000 2.419 57 S HA -0.157 4.312 4.470 -0.001 0.000 0.233 57 S C 1.972 176.653 174.600 0.135 0.000 1.016 57 S CA 1.010 59.351 58.200 0.234 0.000 0.974 57 S CB -0.392 62.957 63.200 0.248 0.000 0.786 57 S HN 0.686 nan 8.310 nan 0.000 0.492 58 Y N 0.949 121.245 120.300 -0.007 0.000 2.333 58 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 58 Y C 2.103 177.901 175.900 -0.170 0.000 1.144 58 Y CA 1.492 59.516 58.100 -0.126 0.000 1.228 58 Y CB -0.950 37.268 38.460 -0.404 0.000 0.985 58 Y HN 0.298 nan 8.280 nan 0.000 0.542 59 H N -0.129 118.455 119.070 -0.810 0.000 2.394 59 H HA -0.211 4.345 4.556 -0.001 0.000 0.297 59 H C 1.698 176.818 175.328 -0.347 0.000 1.113 59 H CA 2.225 57.892 56.048 -0.635 0.000 1.277 59 H CB -0.747 28.578 29.762 -0.728 0.000 1.370 59 H HN 0.526 nan 8.280 nan 0.000 0.506 60 Y N 0.265 120.562 120.300 -0.004 0.000 2.242 60 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 60 Y C 2.672 178.593 175.900 0.036 0.000 1.137 60 Y CA 0.432 58.543 58.100 0.018 0.000 1.181 60 Y CB -0.204 38.271 38.460 0.025 0.000 0.989 60 Y HN 0.130 nan 8.280 nan 0.000 0.527 61 I N 0.346 121.037 120.570 0.201 0.000 2.252 61 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 61 I C 1.974 178.184 176.117 0.155 0.000 1.102 61 I CA 1.387 62.810 61.300 0.205 0.000 1.385 61 I CB -1.242 36.915 38.000 0.262 0.000 1.064 61 I HN 0.220 nan 8.210 nan 0.000 0.414 62 K N 0.634 121.021 120.400 -0.022 0.000 2.103 62 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 62 K C 2.223 178.807 176.600 -0.026 0.000 1.048 62 K CA 1.545 57.731 56.287 -0.168 0.000 0.930 62 K CB -0.232 32.080 32.500 -0.313 0.000 0.716 62 K HN 0.194 nan 8.250 nan 0.000 0.444 63 R N 1.455 121.964 120.500 0.016 0.000 2.090 63 R HA -0.037 4.302 4.340 -0.001 0.000 0.228 63 R C 2.044 178.394 176.300 0.083 0.000 1.110 63 R CA 0.895 57.019 56.100 0.041 0.000 0.973 63 R CB -0.329 29.999 30.300 0.046 0.000 0.869 63 R HN 0.071 nan 8.270 nan 0.000 0.440 64 L N 0.219 121.513 121.223 0.118 0.000 2.127 64 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 64 L C 2.092 179.051 176.870 0.148 0.000 1.089 64 L CA 1.704 56.622 54.840 0.130 0.000 0.757 64 L CB -0.421 41.721 42.059 0.139 0.000 0.899 64 L HN 0.329 nan 8.230 nan 0.000 0.434 65 T N -1.199 113.453 114.554 0.163 0.000 2.777 65 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 65 T C 1.739 176.549 174.700 0.183 0.000 1.040 65 T CA 1.421 63.645 62.100 0.207 0.000 1.141 65 T CB -0.060 68.967 68.868 0.264 0.000 0.868 65 T HN 0.424 nan 8.240 nan 0.000 0.444 66 E N 1.001 121.272 120.200 0.118 0.000 2.038 66 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 66 E C 2.253 178.910 176.600 0.094 0.000 1.000 66 E CA 1.484 57.938 56.400 0.089 0.000 0.803 66 E CB -0.169 29.552 29.700 0.034 0.000 0.750 66 E HN 0.298 nan 8.360 nan 0.000 0.448 67 S N 0.084 115.837 115.700 0.087 0.000 2.399 67 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 67 S C 1.890 176.549 174.600 0.100 0.000 1.022 67 S CA 0.850 59.095 58.200 0.074 0.000 0.983 67 S CB -0.162 63.081 63.200 0.070 0.000 0.803 67 S HN 0.501 nan 8.310 nan 0.000 0.480 68 A N 1.438 124.359 122.820 0.169 0.000 1.897 68 A HA 0.210 4.529 4.320 -0.001 0.000 0.215 68 A C 2.339 180.081 177.584 0.263 0.000 1.181 68 A CA 1.492 53.700 52.037 0.285 0.000 0.620 68 A CB -0.993 18.177 19.000 0.283 0.000 0.821 68 A HN 0.495 nan 8.150 nan 0.000 0.443 69 A N -0.010 122.932 122.820 0.204 0.000 1.902 69 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 69 A C 2.218 179.873 177.584 0.118 0.000 1.181 69 A CA 1.572 53.718 52.037 0.182 0.000 0.623 69 A CB -0.480 18.637 19.000 0.193 0.000 0.818 69 A HN 0.531 nan 8.150 nan 0.000 0.443 70 R N -0.498 120.037 120.500 0.059 0.000 2.120 70 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 70 R C 2.044 178.306 176.300 -0.063 0.000 1.123 70 R CA 1.708 57.812 56.100 0.007 0.000 0.975 70 R CB -0.176 30.123 30.300 -0.003 0.000 0.866 70 R HN 0.513 nan 8.270 nan 0.000 0.446 71 K N -1.389 118.908 120.400 -0.172 0.000 2.166 71 K HA -0.027 4.293 4.320 -0.001 0.000 0.201 71 K C 0.894 177.246 176.600 -0.414 0.000 1.052 71 K CA 0.997 57.010 56.287 -0.457 0.000 0.969 71 K CB 0.310 32.232 32.500 -0.964 0.000 0.761 71 K HN 0.154 nan 8.250 nan 0.000 0.459 72 Y N -2.514 117.817 120.300 0.052 0.000 2.452 72 Y HA 0.084 4.633 4.550 -0.001 0.000 0.262 72 Y C 1.624 177.535 175.900 0.019 0.000 1.089 72 Y CA -0.887 57.229 58.100 0.027 0.000 1.262 72 Y CB -0.254 38.217 38.460 0.018 0.000 1.236 72 Y HN 0.002 nan 8.280 nan 0.000 0.512 73 Y N 1.588 121.905 120.300 0.029 0.000 2.207 73 Y HA -0.315 4.234 4.550 -0.001 0.000 0.287 73 Y C 2.310 178.168 175.900 -0.069 0.000 1.156 73 Y CA 2.091 60.138 58.100 -0.090 0.000 1.182 73 Y CB -0.151 38.200 38.460 -0.182 0.000 0.979 73 Y HN 0.151 nan 8.280 nan 0.000 0.521 74 Q N -0.088 119.719 119.800 0.011 0.000 2.500 74 Q HA -0.137 4.202 4.340 -0.001 0.000 0.213 74 Q C 0.768 176.707 176.000 -0.101 0.000 0.974 74 Q CA 1.387 57.153 55.803 -0.063 0.000 0.918 74 Q CB 0.089 28.842 28.738 0.025 0.000 0.980 74 Q HN 0.625 nan 8.270 nan 0.000 0.505 75 E N -0.538 119.616 120.200 -0.077 0.000 2.660 75 E HA 0.070 4.419 4.350 -0.001 0.000 0.216 75 E C -0.829 175.722 176.600 -0.082 0.000 0.986 75 E CA -0.125 56.243 56.400 -0.054 0.000 1.037 75 E CB 0.808 30.517 29.700 0.015 0.000 1.041 75 E HN 0.128 nan 8.360 nan 0.000 0.480 76 E N 1.376 121.480 120.200 -0.159 0.000 2.194 76 E HA 0.083 4.432 4.350 -0.001 0.000 0.284 76 E C -1.877 174.619 176.600 -0.173 0.000 1.035 76 E CA -1.959 54.346 56.400 -0.158 0.000 0.836 76 E CB 1.261 30.844 29.700 -0.195 0.000 1.070 76 E HN -0.001 nan 8.360 nan 0.000 0.401 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 1.189 178.431 177.300 -0.096 0.000 1.150 77 P CA 0.999 64.045 63.100 -0.090 0.000 0.832 77 P CB 0.394 32.063 31.700 -0.052 0.000 0.787 78 E N -0.301 119.846 120.200 -0.087 0.000 2.268 78 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 78 E C 1.832 178.370 176.600 -0.104 0.000 0.995 78 E CA 0.781 57.139 56.400 -0.070 0.000 0.836 78 E CB -0.426 29.249 29.700 -0.041 0.000 0.763 78 E HN 0.077 nan 8.360 nan 0.000 0.491 79 A N 0.995 123.688 122.820 -0.212 0.000 2.070 79 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 79 A C 1.985 179.454 177.584 -0.193 0.000 1.159 79 A CA 1.025 52.879 52.037 -0.306 0.000 0.656 79 A CB -0.362 18.103 19.000 -0.892 0.000 0.800 79 A HN 0.186 nan 8.150 nan 0.000 0.453 80 R N -0.679 119.727 120.500 -0.157 0.000 2.117 80 R HA -0.083 4.257 4.340 -0.001 0.000 0.243 80 R C 1.832 178.109 176.300 -0.038 0.000 1.143 80 R CA 1.432 57.480 56.100 -0.087 0.000 0.968 80 R CB -0.479 29.777 30.300 -0.074 0.000 0.863 80 R HN 0.486 nan 8.270 nan 0.000 0.444 81 L N 0.361 121.567 121.223 -0.029 0.000 2.362 81 L HA -0.109 4.231 4.340 -0.001 0.000 0.219 81 L C 1.814 178.697 176.870 0.021 0.000 1.134 81 L CA 0.755 55.594 54.840 -0.002 0.000 0.807 81 L CB 0.132 42.192 42.059 0.001 0.000 0.927 81 L HN 0.108 nan 8.230 nan 0.000 0.447 82 V N -1.090 118.846 119.914 0.036 0.000 2.672 82 V HA 0.153 4.272 4.120 -0.001 0.000 0.242 82 V C 1.637 177.789 176.094 0.095 0.000 1.059 82 V CA 1.072 63.426 62.300 0.089 0.000 1.081 82 V CB 0.090 32.013 31.823 0.166 0.000 0.752 82 V HN 0.582 nan 8.190 nan 0.000 0.472 83 G N 0.888 109.736 108.800 0.078 0.000 2.153 83 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 83 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 83 G C -0.012 174.953 174.900 0.110 0.000 0.994 83 G CA 0.585 45.726 45.100 0.068 0.000 0.698 83 G HN 0.442 nan 8.290 nan 0.000 0.521 84 L N 1.147 122.485 121.223 0.192 0.000 2.334 84 L HA 0.616 4.955 4.340 -0.001 0.000 0.275 84 L C 1.405 178.416 176.870 0.235 0.000 1.036 84 L CA -0.453 54.499 54.840 0.187 0.000 0.807 84 L CB 1.659 43.833 42.059 0.191 0.000 1.231 84 L HN 0.371 nan 8.230 nan 0.000 0.438 85 S N 1.273 117.062 115.700 0.148 0.000 2.580 85 S HA 0.011 4.480 4.470 -0.001 0.000 0.266 85 S C 0.918 175.574 174.600 0.094 0.000 1.354 85 S CA -0.507 57.777 58.200 0.140 0.000 1.008 85 S CB 0.677 63.922 63.200 0.075 0.000 0.898 85 S HN 0.589 nan 8.310 nan 0.000 0.555 86 L N 0.827 122.090 121.223 0.066 0.000 2.012 86 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 86 L C 2.408 179.235 176.870 -0.072 0.000 1.073 86 L CA 1.950 56.732 54.840 -0.096 0.000 0.748 86 L CB -1.183 40.888 42.059 0.021 0.000 0.891 86 L HN 0.788 nan 8.230 nan 0.000 0.431 87 E N -0.493 119.696 120.200 -0.019 0.000 2.152 87 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 87 E C 1.798 178.379 176.600 -0.033 0.000 0.983 87 E CA 1.077 57.463 56.400 -0.024 0.000 0.818 87 E CB -0.242 29.451 29.700 -0.012 0.000 0.758 87 E HN 0.590 nan 8.360 nan 0.000 0.467 88 D N 0.188 120.580 120.400 -0.013 0.000 2.149 88 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 88 D C 1.784 178.061 176.300 -0.038 0.000 0.972 88 D CA 0.660 54.651 54.000 -0.015 0.000 0.835 88 D CB -0.385 40.425 40.800 0.017 0.000 0.966 88 D HN 0.247 nan 8.370 nan 0.000 0.476 89 Y N 1.222 121.424 120.300 -0.163 0.000 2.200 89 Y HA -0.106 4.443 4.550 -0.002 0.000 0.290 89 Y C 1.976 177.767 175.900 -0.182 0.000 1.137 89 Y CA 1.269 59.239 58.100 -0.216 0.000 1.163 89 Y CB -0.334 37.806 38.460 -0.534 0.000 0.988 89 Y HN -0.105 nan 8.280 nan 0.000 0.518 90 L N 0.522 121.593 121.223 -0.254 0.000 2.017 90 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 90 L C 2.573 179.297 176.870 -0.243 0.000 1.073 90 L CA 1.978 56.662 54.840 -0.260 0.000 0.745 90 L CB -0.686 41.321 42.059 -0.087 0.000 0.894 90 L HN 0.197 nan 8.230 nan 0.000 0.432 91 K N 0.927 121.230 120.400 -0.162 0.000 2.009 91 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 91 K C 1.462 177.974 176.600 -0.146 0.000 1.049 91 K CA 1.103 57.316 56.287 -0.123 0.000 0.929 91 K CB -0.268 32.185 32.500 -0.079 0.000 0.714 91 K HN 0.063 nan 8.250 nan 0.000 0.440 95 S N 1.642 117.309 115.700 -0.055 0.000 2.549 95 S HA 0.068 4.538 4.470 -0.001 0.000 0.286 95 S C -0.260 174.358 174.600 0.029 0.000 1.314 95 S CA -0.204 57.987 58.200 -0.014 0.000 1.062 95 S CB 0.358 63.546 63.200 -0.019 0.000 0.865 95 S HN 0.089 nan 8.310 nan 0.000 0.498 96 D N 3.605 124.040 120.400 0.058 0.000 2.533 96 D HA -0.022 4.617 4.640 -0.001 0.000 0.236 96 D C 0.709 177.070 176.300 0.103 0.000 1.137 96 D CA 0.476 54.538 54.000 0.104 0.000 0.867 96 D CB 0.073 40.939 40.800 0.110 0.000 1.170 96 D HN 0.553 nan 8.370 nan 0.000 0.474 97 N N 0.078 118.848 118.700 0.118 0.000 2.828 97 N HA -0.235 4.504 4.740 -0.001 0.000 0.248 97 N C -0.069 175.601 175.510 0.267 0.000 1.044 97 N CA 0.789 53.938 53.050 0.165 0.000 0.851 97 N CB -1.195 37.389 38.487 0.162 0.000 1.136 97 N HN 0.556 nan 8.380 nan 0.000 0.572 98 E N 0.801 121.121 120.200 0.199 0.000 2.299 98 E HA 0.092 4.442 4.350 -0.001 0.000 0.272 98 E C -0.182 176.660 176.600 0.403 0.000 1.043 98 E CA -0.372 56.154 56.400 0.210 0.000 0.895 98 E CB 0.259 30.007 29.700 0.080 0.000 1.011 98 E HN 0.045 nan 8.360 nan 0.000 0.432 99 W N 3.102 124.465 121.300 0.105 0.000 2.170 99 W HA 0.354 5.013 4.660 -0.003 0.000 0.342 99 W C 1.054 177.613 176.519 0.066 0.000 1.294 99 W CA -0.334 57.083 57.345 0.120 0.000 1.246 99 W CB 0.215 29.735 29.460 0.099 0.000 1.156 99 W HN 0.607 nan 8.180 nan 0.000 0.572 100 G N 0.902 109.763 108.800 0.102 0.000 2.511 100 G HA2 0.660 4.620 3.960 -0.001 0.000 0.316 100 G HA3 0.660 4.620 3.960 -0.001 0.000 0.316 100 G C -0.687 173.886 174.900 -0.544 0.000 1.210 100 G CA -0.243 44.548 45.100 -0.514 0.000 0.969 100 G HN 0.613 nan 8.290 nan 0.000 0.492 101 S N -2.789 112.329 115.700 -0.971 0.000 2.703 101 S HA 0.428 4.897 4.470 -0.001 0.000 0.273 101 S C 1.102 175.369 174.600 -0.555 0.000 1.178 101 S CA 0.434 58.363 58.200 -0.452 0.000 0.838 101 S CB 0.805 63.939 63.200 -0.110 0.000 1.178 101 S HN 0.970 nan 8.310 nan 0.000 0.494 102 T N 0.164 114.603 114.554 -0.191 0.000 2.881 102 T HA -0.064 4.285 4.350 -0.001 0.000 0.270 102 T C 1.798 176.264 174.700 -0.390 0.000 1.068 102 T CA 1.401 63.395 62.100 -0.177 0.000 1.131 102 T CB -0.689 68.248 68.868 0.115 0.000 0.871 102 T HN 0.594 nan 8.240 nan 0.000 0.479 103 L N 1.774 122.857 121.223 -0.233 0.000 1.989 103 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 103 L C 2.308 179.047 176.870 -0.219 0.000 1.071 103 L CA 1.921 56.646 54.840 -0.192 0.000 0.749 103 L CB -0.839 41.182 42.059 -0.064 0.000 0.890 103 L HN 0.068 nan 8.230 nan 0.000 0.431 104 E N 0.131 120.205 120.200 -0.211 0.000 2.153 104 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 104 E C 2.206 178.733 176.600 -0.122 0.000 0.988 104 E CA 1.309 57.642 56.400 -0.112 0.000 0.811 104 E CB -0.591 29.028 29.700 -0.136 0.000 0.746 104 E HN 0.648 nan 8.360 nan 0.000 0.466 105 A N 1.128 123.781 122.820 -0.279 0.000 1.883 105 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 105 A C 1.670 178.914 177.584 -0.566 0.000 1.186 105 A CA 1.438 53.307 52.037 -0.279 0.000 0.624 105 A CB -0.874 17.906 19.000 -0.366 0.000 0.822 105 A HN 0.359 nan 8.150 nan 0.000 0.444 109 A N 0.683 123.480 122.820 -0.039 0.000 1.972 109 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 109 A C 2.069 179.611 177.584 -0.071 0.000 1.169 109 A CA 2.077 54.096 52.037 -0.030 0.000 0.635 109 A CB -0.241 18.764 19.000 0.010 0.000 0.810 109 A HN 0.361 nan 8.150 nan 0.000 0.446 110 K N -0.286 120.009 120.400 -0.175 0.000 2.007 110 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 110 K C 1.262 177.799 176.600 -0.105 0.000 1.047 110 K CA 0.851 56.948 56.287 -0.316 0.000 0.937 110 K CB -0.099 31.838 32.500 -0.937 0.000 0.718 110 K HN 0.527 nan 8.250 nan 0.000 0.438 114 I N -3.429 117.143 120.570 0.003 0.000 3.264 114 I HA 0.833 5.002 4.170 -0.001 0.000 0.315 114 I C -0.531 175.582 176.117 -0.006 0.000 1.154 114 I CA -1.261 60.040 61.300 0.003 0.000 0.962 114 I CB 2.009 40.016 38.000 0.011 0.000 1.265 114 I HN -0.142 nan 8.210 nan 0.000 0.463 115 T N 3.557 118.100 114.554 -0.019 0.000 2.767 115 T HA 0.624 4.973 4.350 -0.001 0.000 0.288 115 T C -0.254 174.435 174.700 -0.019 0.000 0.963 115 T CA -0.049 62.024 62.100 -0.045 0.000 1.019 115 T CB 0.557 69.357 68.868 -0.113 0.000 0.923 115 T HN 0.317 nan 8.240 nan 0.000 0.468 116 I N 4.037 124.623 120.570 0.025 0.000 2.404 116 I HA 0.484 4.653 4.170 -0.001 0.000 0.293 116 I C -0.373 175.760 176.117 0.028 0.000 0.992 116 I CA -0.731 60.601 61.300 0.054 0.000 1.149 116 I CB 1.591 39.651 38.000 0.101 0.000 1.315 116 I HN 0.450 nan 8.210 nan 0.000 0.446 117 I N 6.886 127.418 120.570 -0.065 0.000 2.406 117 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 117 I C -0.474 175.522 176.117 -0.201 0.000 0.999 117 I CA -0.496 60.655 61.300 -0.249 0.000 1.124 117 I CB 1.704 39.474 38.000 -0.384 0.000 1.289 117 I HN 0.357 nan 8.210 nan 0.000 0.441 118 I N 5.195 125.660 120.570 -0.174 0.000 2.362 118 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 118 I C -1.054 174.986 176.117 -0.127 0.000 0.994 118 I CA -0.427 60.878 61.300 0.008 0.000 1.158 118 I CB 1.143 39.292 38.000 0.249 0.000 1.315 118 I HN 0.480 nan 8.210 nan 0.000 0.451 119 W N 4.582 125.961 121.300 0.131 0.000 2.496 119 W HA 0.485 5.143 4.660 -0.003 0.000 0.327 119 W C 0.149 176.706 176.519 0.065 0.000 1.086 119 W CA -0.439 56.951 57.345 0.075 0.000 1.222 119 W CB 1.716 31.181 29.460 0.008 0.000 1.304 119 W HN 0.241 nan 8.180 nan 0.000 0.547 120 T N 2.806 117.533 114.554 0.289 0.000 2.856 120 T HA 0.581 4.931 4.350 -0.001 0.000 0.283 120 T C -0.619 174.142 174.700 0.101 0.000 1.008 120 T CA -0.627 61.580 62.100 0.177 0.000 0.997 120 T CB 1.101 70.047 68.868 0.130 0.000 0.992 120 T HN 0.302 nan 8.240 nan 0.000 0.454 121 V N 0.302 120.248 119.914 0.053 0.000 2.823 121 V HA 1.005 5.124 4.120 -0.001 0.000 0.312 121 V C 0.145 176.235 176.094 -0.007 0.000 1.072 121 V CA -1.406 60.891 62.300 -0.006 0.000 0.937 121 V CB 1.215 33.022 31.823 -0.027 0.000 1.013 121 V HN 1.023 nan 8.190 nan 0.000 0.430 122 A N 2.566 125.373 122.820 -0.022 0.000 2.280 122 A HA 0.776 5.096 4.320 -0.001 0.000 0.268 122 A C 1.616 179.189 177.584 -0.018 0.000 1.111 122 A CA -0.017 52.011 52.037 -0.015 0.000 0.814 122 A CB 0.292 19.281 19.000 -0.018 0.000 1.093 122 A HN 2.227 nan 8.150 nan 0.000 0.498 123 A N -0.186 122.625 122.820 -0.014 0.000 2.285 123 A HA 0.026 4.345 4.320 -0.001 0.000 0.214 123 A C 1.753 179.329 177.584 -0.014 0.000 1.188 123 A CA 1.952 53.981 52.037 -0.013 0.000 0.707 123 A CB -0.645 18.349 19.000 -0.010 0.000 0.771 123 A HN 0.712 nan 8.150 nan 0.000 0.488 124 S N -0.981 114.709 115.700 -0.017 0.000 2.502 124 S HA 0.165 4.635 4.470 -0.001 0.000 0.215 124 S C 0.310 174.897 174.600 -0.021 0.000 1.009 124 S CA 0.365 58.554 58.200 -0.018 0.000 0.908 124 S CB 0.178 63.366 63.200 -0.021 0.000 0.801 124 S HN 0.635 nan 8.310 nan 0.000 0.505 125 D N 0.718 121.103 120.400 -0.026 0.000 2.876 125 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 125 D C 0.082 176.350 176.300 -0.052 0.000 1.014 125 D CA 1.032 55.015 54.000 -0.029 0.000 1.012 125 D CB -1.215 39.576 40.800 -0.015 0.000 1.080 125 D HN 0.587 nan 8.370 nan 0.000 0.438 126 E N 0.898 121.060 120.200 -0.063 0.000 2.259 126 E HA 0.376 4.725 4.350 -0.001 0.000 0.281 126 E C 0.010 176.517 176.600 -0.156 0.000 1.027 126 E CA -0.591 55.747 56.400 -0.104 0.000 0.838 126 E CB 1.121 30.781 29.700 -0.066 0.000 1.066 126 E HN -0.059 nan 8.360 nan 0.000 0.401 127 V N 4.500 124.223 119.914 -0.317 0.000 2.843 127 V HA -0.058 4.061 4.120 -0.001 0.000 0.305 127 V C 1.174 177.156 176.094 -0.187 0.000 1.065 127 V CA 0.917 63.001 62.300 -0.359 0.000 1.116 127 V CB 1.066 32.342 31.823 -0.912 0.000 0.968 127 V HN 0.923 nan 8.190 nan 0.000 0.487 128 E N 3.105 123.269 120.200 -0.060 0.000 2.505 128 E HA 0.511 4.860 4.350 -0.001 0.000 0.212 128 E C 0.284 176.911 176.600 0.044 0.000 0.825 128 E CA 0.341 56.737 56.400 -0.007 0.000 1.333 128 E CB 1.030 30.729 29.700 -0.003 0.000 1.319 128 E HN 0.673 nan 8.360 nan 0.000 0.658 129 A N 0.708 123.587 122.820 0.099 0.000 2.549 129 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 129 A C -0.559 177.153 177.584 0.214 0.000 1.061 129 A CA -0.286 51.818 52.037 0.111 0.000 0.690 129 A CB 1.944 20.978 19.000 0.057 0.000 1.287 129 A HN 0.201 nan 8.150 nan 0.000 0.402 130 G N 0.317 109.163 108.800 0.076 0.000 2.495 130 G HA2 0.637 4.597 3.960 -0.001 0.000 0.318 130 G HA3 0.637 4.597 3.960 -0.001 0.000 0.318 130 G C -1.001 173.838 174.900 -0.101 0.000 1.257 130 G CA -0.537 44.412 45.100 -0.250 0.000 0.962 130 G HN 0.700 nan 8.290 nan 0.000 0.483 131 I N 0.815 121.276 120.570 -0.181 0.000 2.465 131 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 131 I C -0.234 175.616 176.117 -0.445 0.000 1.014 131 I CA -0.820 60.355 61.300 -0.207 0.000 1.093 131 I CB 2.473 40.325 38.000 -0.245 0.000 1.267 131 I HN 0.322 nan 8.210 nan 0.000 0.431 132 K N 6.006 126.077 120.400 -0.548 0.000 2.376 132 K HA 0.558 4.877 4.320 -0.001 0.000 0.257 132 K C -1.641 174.557 176.600 -0.670 0.000 0.939 132 K CA -0.467 55.421 56.287 -0.665 0.000 0.809 132 K CB 1.131 32.991 32.500 -1.067 0.000 1.121 132 K HN 0.332 nan 8.250 nan 0.000 0.425 133 F N 3.154 123.032 119.950 -0.121 0.000 2.334 133 F HA 0.542 5.069 4.527 -0.001 0.000 0.367 133 F C 0.834 176.588 175.800 -0.078 0.000 1.115 133 F CA 0.017 57.977 58.000 -0.067 0.000 1.116 133 F CB 1.579 40.541 39.000 -0.064 0.000 1.230 133 F HN 0.780 nan 8.300 nan 0.000 0.484 134 G N 2.878 111.739 108.800 0.101 0.000 2.570 134 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 134 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 134 G C -0.389 174.494 174.900 -0.029 0.000 1.257 134 G CA -0.964 44.160 45.100 0.039 0.000 0.846 134 G HN 0.439 nan 8.290 nan 0.000 0.627 135 D N 0.092 120.473 120.400 -0.031 0.000 2.340 135 D HA 0.223 4.863 4.640 -0.001 0.000 0.220 135 D C 1.781 177.939 176.300 -0.238 0.000 1.039 135 D CA 1.090 55.023 54.000 -0.112 0.000 0.866 135 D CB -0.025 40.780 40.800 0.009 0.000 0.913 135 D HN 0.778 nan 8.370 nan 0.000 0.523 136 G N 0.868 109.543 108.800 -0.209 0.000 2.653 136 G HA2 0.264 4.223 3.960 -0.001 0.000 0.265 136 G HA3 0.264 4.223 3.960 -0.001 0.000 0.265 136 G C 0.149 174.897 174.900 -0.254 0.000 1.237 136 G CA -0.372 44.630 45.100 -0.164 0.000 0.946 136 G HN 0.080 nan 8.290 nan 0.000 0.522 137 D N -2.289 118.038 120.400 -0.123 0.000 2.494 137 D HA 0.148 4.787 4.640 -0.001 0.000 0.259 137 D C 1.307 177.577 176.300 -0.050 0.000 1.109 137 D CA -0.701 53.239 54.000 -0.100 0.000 1.040 137 D CB 1.175 42.027 40.800 0.086 0.000 1.175 137 D HN 0.209 nan 8.370 nan 0.000 0.584 138 V N -0.246 119.632 119.914 -0.061 0.000 2.626 138 V HA -0.142 3.977 4.120 -0.001 0.000 0.252 138 V C 1.797 177.859 176.094 -0.054 0.000 1.067 138 V CA 1.380 63.652 62.300 -0.047 0.000 1.081 138 V CB -0.876 30.945 31.823 -0.004 0.000 0.686 138 V HN 0.490 nan 8.190 nan 0.000 0.468 139 F N 0.574 120.583 119.950 0.097 0.000 2.186 139 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 139 F C 2.464 178.319 175.800 0.091 0.000 1.090 139 F CA 1.771 59.828 58.000 0.095 0.000 1.307 139 F CB -1.111 37.926 39.000 0.062 0.000 1.019 139 F HN 0.116 nan 8.300 nan 0.000 0.489 140 T N -0.581 114.116 114.554 0.238 0.000 3.043 140 T HA 0.255 4.604 4.350 -0.001 0.000 0.263 140 T C 1.114 175.873 174.700 0.098 0.000 1.094 140 T CA 0.523 62.707 62.100 0.141 0.000 1.127 140 T CB -0.408 68.516 68.868 0.093 0.000 0.905 140 T HN 0.180 nan 8.240 nan 0.000 0.490 141 A N 1.305 124.179 122.820 0.089 0.000 2.366 141 A HA 0.494 4.813 4.320 -0.001 0.000 0.249 141 A C 0.171 177.808 177.584 0.089 0.000 1.084 141 A CA -0.421 51.650 52.037 0.056 0.000 0.794 141 A CB 0.305 19.315 19.000 0.017 0.000 1.034 141 A HN 0.193 nan 8.150 nan 0.000 0.491 142 V N 3.684 123.630 119.914 0.055 0.000 2.356 142 V HA 0.072 4.191 4.120 -0.001 0.000 0.258 142 V C 0.056 176.187 176.094 0.061 0.000 1.065 142 V CA -0.401 61.931 62.300 0.053 0.000 0.935 142 V CB -0.344 31.484 31.823 0.009 0.000 1.061 142 V HN 0.761 nan 8.190 nan 0.000 0.484 143 N N 5.128 123.897 118.700 0.115 0.000 2.422 143 N HA 0.410 5.150 4.740 -0.001 0.000 0.264 143 N C -0.786 174.773 175.510 0.081 0.000 1.063 143 N CA -0.498 52.632 53.050 0.133 0.000 0.959 143 N CB 2.163 40.759 38.487 0.181 0.000 1.087 143 N HN 0.323 nan 8.380 nan 0.000 0.483 144 L N 2.177 123.467 121.223 0.111 0.000 2.334 144 L HA 0.500 4.839 4.340 -0.001 0.000 0.273 144 L C -0.412 176.620 176.870 0.269 0.000 1.013 144 L CA -0.812 54.122 54.840 0.158 0.000 0.816 144 L CB 1.592 43.740 42.059 0.149 0.000 1.278 144 L HN 0.378 nan 8.230 nan 0.000 0.431 145 L N 2.817 124.194 121.223 0.256 0.000 2.313 145 L HA 0.425 4.765 4.340 -0.001 0.000 0.283 145 L C -0.753 176.254 176.870 0.228 0.000 1.013 145 L CA -0.050 54.930 54.840 0.234 0.000 0.816 145 L CB 0.940 43.066 42.059 0.112 0.000 1.236 145 L HN 0.566 nan 8.230 nan 0.000 0.419 146 H N 4.206 123.304 119.070 0.045 0.000 2.581 146 H HA 0.579 5.134 4.556 -0.003 0.000 0.308 146 H C -1.121 174.126 175.328 -0.134 0.000 1.040 146 H CA -0.028 55.882 56.048 -0.231 0.000 1.231 146 H CB 1.192 30.792 29.762 -0.270 0.000 1.396 146 H HN 0.812 nan 8.280 nan 0.000 0.467 147 S N 2.083 117.526 115.700 -0.428 0.000 2.634 147 S HA 0.480 4.949 4.470 -0.001 0.000 0.296 147 S C 0.783 175.158 174.600 -0.375 0.000 1.104 147 S CA -0.307 57.730 58.200 -0.272 0.000 0.920 147 S CB 1.595 64.749 63.200 -0.078 0.000 1.111 147 S HN 0.805 nan 8.310 nan 0.000 0.493 148 G N 0.882 109.546 108.800 -0.226 0.000 2.296 148 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.282 148 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.282 148 G C 0.506 175.162 174.900 -0.406 0.000 1.014 148 G CA 1.102 46.049 45.100 -0.255 0.000 0.812 148 G HN 1.280 nan 8.290 nan 0.000 0.508 149 Q N -3.698 115.865 119.800 -0.396 0.000 2.204 149 Q HA -0.295 4.044 4.340 -0.001 0.000 0.158 149 Q C 1.761 177.576 176.000 -0.309 0.000 0.604 149 Q CA 3.235 58.903 55.803 -0.225 0.000 1.414 149 Q CB -1.904 26.791 28.738 -0.071 0.000 1.448 149 Q HN 1.385 nan 8.270 nan 0.000 0.905 150 T N -4.159 110.007 114.554 -0.646 0.000 3.130 150 T HA 0.184 4.534 4.350 -0.001 0.000 0.288 150 T C -0.106 174.157 174.700 -0.730 0.000 0.936 150 T CA -0.321 61.426 62.100 -0.588 0.000 0.897 150 T CB 0.320 68.915 68.868 -0.455 0.000 1.178 150 T HN 0.202 nan 8.240 nan 0.000 0.543 151 H N 0.492 119.177 119.070 -0.642 0.000 2.466 151 H HA 0.619 5.174 4.556 -0.002 0.000 0.338 151 H C -1.401 173.599 175.328 -0.546 0.000 1.091 151 H CA -1.751 54.008 56.048 -0.482 0.000 1.207 151 H CB 0.859 30.428 29.762 -0.323 0.000 1.466 151 H HN 0.130 nan 8.280 nan 0.000 0.493 152 F N 1.961 121.924 119.950 0.022 0.000 2.458 152 F HA 0.274 4.801 4.527 0.001 0.000 0.336 152 F C 0.354 176.157 175.800 0.006 0.000 1.114 152 F CA -0.488 57.545 58.000 0.053 0.000 0.987 152 F CB 1.474 40.531 39.000 0.095 0.000 1.130 152 F HN 0.374 nan 8.300 nan 0.000 0.458 153 D N 1.415 121.933 120.400 0.197 0.000 2.419 153 D HA 0.608 5.247 4.640 -0.001 0.000 0.234 153 D C -0.599 175.761 176.300 0.099 0.000 1.014 153 D CA -0.484 53.577 54.000 0.101 0.000 0.919 153 D CB 2.388 43.211 40.800 0.037 0.000 1.366 153 D HN 0.556 nan 8.370 nan 0.000 0.490 154 A N 0.903 123.757 122.820 0.057 0.000 2.287 154 A HA 0.691 5.011 4.320 -0.001 0.000 0.273 154 A C -0.498 177.119 177.584 0.055 0.000 1.091 154 A CA -0.302 51.764 52.037 0.047 0.000 0.817 154 A CB 0.413 19.434 19.000 0.036 0.000 1.069 154 A HN 0.496 nan 8.150 nan 0.000 0.492 155 L N 0.904 122.160 121.223 0.055 0.000 2.410 155 L HA 0.535 4.874 4.340 -0.001 0.000 0.270 155 L C -0.022 176.980 176.870 0.220 0.000 0.983 155 L CA -0.373 54.514 54.840 0.079 0.000 0.822 155 L CB 2.072 44.009 42.059 -0.203 0.000 1.285 155 L HN 0.754 nan 8.230 nan 0.000 0.409 156 R N 2.645 123.330 120.500 0.307 0.000 2.514 156 R HA 0.593 4.932 4.340 -0.001 0.000 0.301 156 R C -0.514 176.037 176.300 0.418 0.000 0.962 156 R CA -0.886 55.403 56.100 0.315 0.000 0.882 156 R CB 2.197 32.612 30.300 0.192 0.000 1.143 156 R HN 0.521 nan 8.270 nan 0.000 0.452 157 I N 4.190 124.976 120.570 0.361 0.000 2.710 157 I HA -0.082 4.088 4.170 -0.001 0.000 0.286 157 I C 0.680 176.894 176.117 0.161 0.000 1.181 157 I CA 0.265 61.678 61.300 0.188 0.000 1.430 157 I CB 0.333 38.441 38.000 0.180 0.000 1.367 157 I HN 0.405 nan 8.210 nan 0.000 0.577 158 L N 8.557 129.866 121.223 0.143 0.000 2.499 158 L HA 0.032 4.371 4.340 -0.001 0.000 0.273 158 L C -1.142 175.737 176.870 0.015 0.000 1.195 158 L CA -1.195 53.697 54.840 0.087 0.000 0.882 158 L CB 0.126 42.225 42.059 0.068 0.000 1.133 158 L HN 0.418 nan 8.230 nan 0.000 0.483 159 P HA -0.264 nan 4.420 nan 0.000 0.219 159 P C 1.223 178.452 177.300 -0.118 0.000 1.153 159 P CA 1.429 64.505 63.100 -0.041 0.000 0.865 159 P CB 0.129 31.800 31.700 -0.048 0.000 0.788 160 Q N -1.717 117.908 119.800 -0.292 0.000 2.118 160 Q HA -0.195 4.144 4.340 -0.001 0.000 0.211 160 Q C 0.710 176.459 176.000 -0.420 0.000 0.998 160 Q CA 1.462 56.951 55.803 -0.524 0.000 0.872 160 Q CB -0.678 27.441 28.738 -1.032 0.000 0.925 160 Q HN 0.351 nan 8.270 nan 0.000 0.414 161 F N 0.892 120.876 119.950 0.058 0.000 2.986 161 F HA 0.246 4.772 4.527 -0.001 0.000 0.297 161 F C -0.006 175.919 175.800 0.208 0.000 1.210 161 F CA -0.420 57.664 58.000 0.140 0.000 1.346 161 F CB -0.209 38.891 39.000 0.166 0.000 1.007 161 F HN -0.146 nan 8.300 nan 0.000 0.512 162 E N 0.000 120.327 120.200 0.212 0.000 2.725 162 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 162 E CA 0.000 56.500 56.400 0.166 0.000 0.976 162 E CB 0.000 29.733 29.700 0.055 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440