REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bp9_1_K DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.110 177.300 -0.317 0.000 1.155 1 P CA 0.000 62.848 63.100 -0.421 0.000 0.800 1 P CB 0.000 31.502 31.700 -0.331 0.000 0.726 2 L N 1.470 122.589 121.223 -0.172 0.000 2.365 2 L HA 0.851 5.191 4.340 0.000 0.000 0.273 2 L C 0.343 177.141 176.870 -0.120 0.000 1.000 2 L CA -0.621 54.127 54.840 -0.153 0.000 0.819 2 L CB 2.156 44.130 42.059 -0.142 0.000 1.284 2 L HN 0.550 nan 8.230 nan 0.000 0.418 3 R N 1.766 122.201 120.500 -0.108 0.000 2.752 3 R HA 0.709 5.049 4.340 0.000 0.000 0.271 3 R C -1.985 174.284 176.300 -0.052 0.000 1.026 3 R CA -1.061 54.983 56.100 -0.094 0.000 0.901 3 R CB 1.062 31.272 30.300 -0.150 0.000 1.243 3 R HN 0.195 nan 8.270 nan 0.000 0.463 4 L N 0.962 122.160 121.223 -0.042 0.000 2.350 4 L HA 0.534 4.874 4.340 0.000 0.000 0.275 4 L C 0.912 177.761 176.870 -0.035 0.000 1.099 4 L CA 0.303 55.134 54.840 -0.015 0.000 0.808 4 L CB 1.337 43.391 42.059 -0.009 0.000 1.149 4 L HN 0.863 nan 8.230 nan 0.000 0.442 5 G N 0.471 109.267 108.800 -0.007 0.000 2.448 5 G HA2 0.412 4.372 3.960 0.000 0.000 0.285 5 G HA3 0.412 4.372 3.960 0.000 0.000 0.285 5 G C 0.809 175.702 174.900 -0.011 0.000 1.176 5 G CA -0.278 44.812 45.100 -0.017 0.000 0.852 5 G HN 0.883 nan 8.290 nan 0.000 0.530 6 G N 0.316 109.103 108.800 -0.021 0.000 3.194 6 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 6 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 6 G C 0.859 175.759 174.900 -0.000 0.000 1.240 6 G CA 0.570 45.661 45.100 -0.015 0.000 1.044 6 G HN 0.703 nan 8.290 nan 0.000 0.495 7 N N -1.609 117.096 118.700 0.009 0.000 2.143 7 N HA 0.181 4.921 4.740 0.000 0.000 0.229 7 N C 1.352 176.874 175.510 0.021 0.000 1.294 7 N CA 0.582 53.643 53.050 0.017 0.000 0.883 7 N CB 0.274 38.777 38.487 0.026 0.000 1.148 7 N HN 0.392 nan 8.380 nan 0.000 0.511 8 G N -0.703 108.109 108.800 0.019 0.000 2.299 8 G HA2 -0.321 3.639 3.960 0.000 0.000 0.237 8 G HA3 -0.321 3.639 3.960 0.000 0.000 0.237 8 G C 0.340 175.262 174.900 0.036 0.000 1.027 8 G CA 0.471 45.585 45.100 0.023 0.000 0.619 8 G HN 0.894 nan 8.290 nan 0.000 0.513 9 Q N 0.732 120.561 119.800 0.047 0.000 2.271 9 Q HA 0.700 5.040 4.340 0.000 0.000 0.273 9 Q C 0.551 176.602 176.000 0.086 0.000 1.051 9 Q CA 0.454 56.299 55.803 0.070 0.000 0.901 9 Q CB 0.800 29.586 28.738 0.079 0.000 1.174 9 Q HN 1.561 nan 8.270 nan 0.000 0.385 10 L N 2.044 123.332 121.223 0.109 0.000 2.473 10 L HA 0.377 4.717 4.340 0.000 0.000 0.268 10 L C 0.234 177.211 176.870 0.178 0.000 1.215 10 L CA 0.800 55.715 54.840 0.125 0.000 0.823 10 L CB 1.210 43.365 42.059 0.161 0.000 1.099 10 L HN 0.919 nan 8.230 nan 0.000 0.483 11 Q N 1.831 121.709 119.800 0.129 0.000 2.426 11 Q HA 0.246 4.586 4.340 0.000 0.000 0.278 11 Q C -2.071 174.000 176.000 0.118 0.000 1.007 11 Q CA -0.698 55.216 55.803 0.184 0.000 0.850 11 Q CB 2.511 31.360 28.738 0.185 0.000 1.427 11 Q HN 0.603 nan 8.270 nan 0.000 0.391 12 Y N 0.886 121.254 120.300 0.114 0.000 2.393 12 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 12 Y C -1.815 174.262 175.900 0.296 0.000 0.988 12 Y CA -0.424 57.703 58.100 0.046 0.000 1.078 12 Y CB 1.150 39.594 38.460 -0.026 0.000 1.203 12 Y HN 0.592 nan 8.280 nan 0.000 0.453 13 W N 7.203 127.988 121.300 -0.858 0.000 3.129 13 W HA 0.491 5.152 4.660 0.000 0.000 0.333 13 W C -2.640 173.349 176.519 -0.882 0.000 1.141 13 W CA -2.258 54.743 57.345 -0.574 0.000 1.224 13 W CB 1.481 30.769 29.460 -0.287 0.000 1.393 13 W HN 0.397 nan 8.180 nan 0.000 0.499 14 P HA 0.145 nan 4.420 nan 0.000 0.274 14 P C -0.279 176.967 177.300 -0.090 0.000 1.237 14 P CA -0.165 62.824 63.100 -0.184 0.000 0.793 14 P CB 0.586 32.321 31.700 0.059 0.000 0.977 15 F N 0.240 120.179 119.950 -0.018 0.000 2.629 15 F HA -0.031 4.496 4.527 0.000 0.000 0.377 15 F C 1.695 177.467 175.800 -0.048 0.000 1.101 15 F CA 0.459 58.441 58.000 -0.030 0.000 1.301 15 F CB 0.158 39.127 39.000 -0.051 0.000 1.062 15 F HN 0.233 nan 8.300 nan 0.000 0.583 16 S N 1.427 117.216 115.700 0.148 0.000 2.562 16 S HA 0.165 4.635 4.470 0.000 0.000 0.275 16 S C 0.945 175.510 174.600 -0.058 0.000 1.281 16 S CA -0.325 57.903 58.200 0.046 0.000 1.045 16 S CB 1.524 64.743 63.200 0.032 0.000 0.962 16 S HN 0.727 nan 8.310 nan 0.000 0.503 17 S N 3.196 118.869 115.700 -0.045 0.000 2.428 17 S HA -0.086 4.384 4.470 0.000 0.000 0.230 17 S C 1.884 176.418 174.600 -0.111 0.000 1.014 17 S CA 0.951 59.077 58.200 -0.124 0.000 0.957 17 S CB -0.988 62.250 63.200 0.063 0.000 0.784 17 S HN 0.677 nan 8.310 nan 0.000 0.499 18 S N 2.375 118.045 115.700 -0.050 0.000 2.372 18 S HA -0.179 4.291 4.470 0.000 0.000 0.227 18 S C 1.617 176.057 174.600 -0.267 0.000 1.044 18 S CA 1.820 59.973 58.200 -0.078 0.000 1.050 18 S CB -0.688 62.471 63.200 -0.068 0.000 0.901 18 S HN 0.604 nan 8.310 nan 0.000 0.447 19 D N 1.054 121.176 120.400 -0.464 0.000 2.084 19 D HA -0.041 4.599 4.640 0.000 0.000 0.194 19 D C 2.052 177.556 176.300 -1.327 0.000 0.990 19 D CA 0.841 54.223 54.000 -1.030 0.000 0.826 19 D CB -0.522 39.584 40.800 -1.157 0.000 0.971 19 D HN 0.296 nan 8.370 nan 0.000 0.453 20 L N -0.173 120.496 121.223 -0.923 0.000 1.989 20 L HA -0.231 4.109 4.340 0.000 0.000 0.211 20 L C 2.626 179.252 176.870 -0.406 0.000 1.071 20 L CA 1.389 55.843 54.840 -0.643 0.000 0.749 20 L CB -0.668 40.995 42.059 -0.659 0.000 0.890 20 L HN 0.122 nan 8.230 nan 0.000 0.431 21 Y N -0.494 119.684 120.300 -0.203 0.000 2.293 21 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 21 Y C 2.558 178.397 175.900 -0.102 0.000 1.137 21 Y CA 0.645 58.678 58.100 -0.112 0.000 1.202 21 Y CB -0.280 38.126 38.460 -0.090 0.000 0.990 21 Y HN 0.265 nan 8.280 nan 0.000 0.537 22 N N -0.703 117.960 118.700 -0.061 0.000 2.166 22 N HA -0.188 4.552 4.740 0.000 0.000 0.186 22 N C 1.407 176.940 175.510 0.038 0.000 1.019 22 N CA 1.254 54.266 53.050 -0.063 0.000 0.856 22 N CB -0.503 37.880 38.487 -0.173 0.000 0.993 22 N HN 0.394 nan 8.380 nan 0.000 0.426 23 W N 1.921 123.203 121.300 -0.029 0.000 2.418 23 W HA 0.077 4.736 4.660 -0.000 0.000 0.292 23 W C 2.188 178.691 176.519 -0.026 0.000 1.213 23 W CA 0.311 57.628 57.345 -0.047 0.000 1.283 23 W CB -0.751 28.643 29.460 -0.111 0.000 1.119 23 W HN 0.140 nan 8.180 nan 0.000 0.542 24 K N 0.675 121.191 120.400 0.193 0.000 2.001 24 K HA -0.142 4.178 4.320 0.000 0.000 0.208 24 K C 1.389 178.060 176.600 0.118 0.000 1.048 24 K CA 1.264 57.634 56.287 0.139 0.000 0.932 24 K CB -0.413 32.167 32.500 0.134 0.000 0.715 24 K HN 0.003 nan 8.250 nan 0.000 0.437 25 N N 1.327 120.094 118.700 0.111 0.000 2.512 25 N HA -0.075 4.665 4.740 0.000 0.000 0.183 25 N C 0.778 176.331 175.510 0.071 0.000 1.073 25 N CA 0.595 53.693 53.050 0.079 0.000 0.911 25 N CB -0.079 38.445 38.487 0.062 0.000 0.964 25 N HN 0.272 nan 8.380 nan 0.000 0.447 26 N N 0.574 119.329 118.700 0.091 0.000 2.235 26 N HA 0.109 4.849 4.740 0.000 0.000 0.209 26 N C -0.641 174.915 175.510 0.076 0.000 1.122 26 N CA 0.111 53.210 53.050 0.082 0.000 0.845 26 N CB 0.459 39.007 38.487 0.102 0.000 1.004 26 N HN 0.270 nan 8.380 nan 0.000 0.499 27 N N -0.140 118.605 118.700 0.075 0.000 2.525 27 N HA 0.412 5.152 4.740 0.000 0.000 0.270 27 N C -2.673 172.868 175.510 0.052 0.000 1.321 27 N CA -1.076 52.009 53.050 0.059 0.000 0.797 27 N CB 2.569 41.096 38.487 0.066 0.000 1.529 27 N HN -0.082 nan 8.380 nan 0.000 0.491 28 P HA 0.236 nan 4.420 nan 0.000 0.280 28 P C -0.650 176.682 177.300 0.053 0.000 1.272 28 P CA -0.457 62.665 63.100 0.036 0.000 0.819 28 P CB 0.648 32.357 31.700 0.016 0.000 1.122 29 S N -0.184 115.549 115.700 0.056 0.000 2.572 29 S HA -0.026 4.444 4.470 0.000 0.000 0.267 29 S C 1.015 175.681 174.600 0.110 0.000 1.361 29 S CA -0.305 57.948 58.200 0.089 0.000 1.009 29 S CB -0.314 62.932 63.200 0.077 0.000 0.888 29 S HN 0.443 nan 8.310 nan 0.000 0.553 30 F N 1.490 121.438 119.950 -0.002 0.000 2.206 30 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 30 F C 2.423 178.219 175.800 -0.007 0.000 1.090 30 F CA 1.686 59.681 58.000 -0.008 0.000 1.323 30 F CB -0.641 38.353 39.000 -0.010 0.000 1.028 30 F HN 0.612 nan 8.300 nan 0.000 0.492 31 S N -0.210 115.528 115.700 0.062 0.000 2.402 31 S HA -0.166 4.304 4.470 0.000 0.000 0.229 31 S C 1.840 176.398 174.600 -0.070 0.000 1.021 31 S CA 1.237 59.422 58.200 -0.026 0.000 0.974 31 S CB -0.312 62.917 63.200 0.049 0.000 0.800 31 S HN 0.485 nan 8.310 nan 0.000 0.484 32 E N 0.239 120.415 120.200 -0.039 0.000 2.152 32 E HA -0.062 4.288 4.350 0.000 0.000 0.192 32 E C -0.089 176.468 176.600 -0.071 0.000 0.983 32 E CA 0.785 57.161 56.400 -0.040 0.000 0.818 32 E CB 0.339 30.032 29.700 -0.011 0.000 0.758 32 E HN 0.141 nan 8.360 nan 0.000 0.467 33 D N -1.687 118.649 120.400 -0.107 0.000 2.881 33 D HA 0.037 4.677 4.640 0.000 0.000 0.238 33 D C -2.287 173.899 176.300 -0.190 0.000 1.368 33 D CA -1.070 52.857 54.000 -0.122 0.000 0.871 33 D CB 0.747 41.508 40.800 -0.064 0.000 1.516 33 D HN -0.131 nan 8.370 nan 0.000 0.544 34 P HA -0.026 nan 4.420 nan 0.000 0.223 34 P C 1.351 178.493 177.300 -0.263 0.000 1.144 34 P CA 0.707 63.425 63.100 -0.637 0.000 0.783 34 P CB 0.333 31.460 31.700 -0.955 0.000 0.771 35 G N 0.806 109.512 108.800 -0.157 0.000 2.408 35 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 35 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 35 G C 1.579 176.457 174.900 -0.038 0.000 1.156 35 G CA 0.327 45.382 45.100 -0.076 0.000 0.793 35 G HN 0.263 nan 8.290 nan 0.000 0.535 36 K N 0.192 120.571 120.400 -0.036 0.000 2.007 36 K HA 0.153 4.473 4.320 0.000 0.000 0.206 36 K C 2.444 179.044 176.600 0.000 0.000 1.047 36 K CA 0.423 56.700 56.287 -0.016 0.000 0.937 36 K CB -0.501 31.994 32.500 -0.010 0.000 0.718 36 K HN 0.228 nan 8.250 nan 0.000 0.438 37 L N 1.391 122.635 121.223 0.035 0.000 2.046 37 L HA -0.178 4.162 4.340 0.000 0.000 0.208 37 L C 2.485 179.401 176.870 0.076 0.000 1.077 37 L CA 1.432 56.320 54.840 0.080 0.000 0.747 37 L CB -0.708 41.473 42.059 0.203 0.000 0.896 37 L HN 0.283 nan 8.230 nan 0.000 0.432 38 T N -0.272 114.355 114.554 0.121 0.000 2.746 38 T HA -0.181 4.169 4.350 0.000 0.000 0.267 38 T C 1.947 176.656 174.700 0.014 0.000 1.039 38 T CA 1.290 63.449 62.100 0.097 0.000 1.142 38 T CB -0.250 68.688 68.868 0.117 0.000 0.866 38 T HN 0.468 nan 8.240 nan 0.000 0.444 39 A N 1.044 123.861 122.820 -0.005 0.000 1.908 39 A HA -0.032 4.288 4.320 0.000 0.000 0.218 39 A C 2.294 179.841 177.584 -0.062 0.000 1.181 39 A CA 1.404 53.425 52.037 -0.027 0.000 0.627 39 A CB -0.910 18.075 19.000 -0.024 0.000 0.818 39 A HN 0.465 nan 8.150 nan 0.000 0.445 40 L N -0.389 120.779 121.223 -0.092 0.000 1.994 40 L HA -0.147 4.193 4.340 0.000 0.000 0.208 40 L C 2.391 179.110 176.870 -0.252 0.000 1.071 40 L CA 1.740 56.464 54.840 -0.194 0.000 0.745 40 L CB -0.253 41.671 42.059 -0.225 0.000 0.892 40 L HN 0.448 nan 8.230 nan 0.000 0.431 41 I N -0.407 120.055 120.570 -0.181 0.000 2.226 41 I HA -0.308 3.862 4.170 0.000 0.000 0.245 41 I C 2.535 178.592 176.117 -0.100 0.000 1.100 41 I CA 1.663 62.862 61.300 -0.168 0.000 1.374 41 I CB -0.472 37.471 38.000 -0.097 0.000 1.057 41 I HN 0.428 nan 8.210 nan 0.000 0.413 42 E N 0.609 120.774 120.200 -0.057 0.000 2.077 42 E HA -0.255 4.095 4.350 0.000 0.000 0.193 42 E C 2.279 178.866 176.600 -0.022 0.000 0.989 42 E CA 1.621 58.008 56.400 -0.021 0.000 0.800 42 E CB -0.010 29.684 29.700 -0.010 0.000 0.746 42 E HN 0.348 nan 8.360 nan 0.000 0.452 43 S N -0.331 115.339 115.700 -0.049 0.000 2.343 43 S HA -0.144 4.326 4.470 0.000 0.000 0.219 43 S C 2.096 176.692 174.600 -0.006 0.000 1.033 43 S CA 1.404 59.583 58.200 -0.034 0.000 1.014 43 S CB -0.408 62.759 63.200 -0.055 0.000 0.915 43 S HN 0.267 nan 8.310 nan 0.000 0.435 44 V N 2.594 122.465 119.914 -0.071 0.000 2.317 44 V HA -0.225 3.895 4.120 0.000 0.000 0.251 44 V C 2.420 178.585 176.094 0.119 0.000 1.065 44 V CA 2.089 64.393 62.300 0.007 0.000 1.049 44 V CB -0.788 30.809 31.823 -0.377 0.000 0.651 44 V HN 0.509 nan 8.190 nan 0.000 0.450 45 L N -0.605 120.652 121.223 0.058 0.000 2.051 45 L HA -0.258 4.082 4.340 0.000 0.000 0.214 45 L C 2.524 179.455 176.870 0.101 0.000 1.076 45 L CA 2.250 57.150 54.840 0.099 0.000 0.758 45 L CB -0.918 41.188 42.059 0.078 0.000 0.890 45 L HN 0.385 nan 8.230 nan 0.000 0.433 46 T N -1.633 112.963 114.554 0.071 0.000 2.852 46 T HA -0.105 4.245 4.350 0.000 0.000 0.256 46 T C 1.900 176.626 174.700 0.043 0.000 1.038 46 T CA 1.654 63.785 62.100 0.051 0.000 1.141 46 T CB -0.137 68.747 68.868 0.027 0.000 0.869 46 T HN 0.544 nan 8.240 nan 0.000 0.439 47 T N -0.389 114.198 114.554 0.054 0.000 2.904 47 T HA -0.064 4.286 4.350 0.000 0.000 0.267 47 T C 1.599 176.219 174.700 -0.133 0.000 1.059 47 T CA 1.136 63.214 62.100 -0.037 0.000 1.137 47 T CB -0.421 68.418 68.868 -0.049 0.000 0.879 47 T HN 0.447 nan 8.240 nan 0.000 0.467 48 H N 0.797 119.895 119.070 0.047 0.000 2.595 48 H HA 0.325 4.881 4.556 0.000 0.000 0.265 48 H C 0.411 175.722 175.328 -0.028 0.000 0.953 48 H CA 0.144 56.212 56.048 0.033 0.000 1.197 48 H CB 0.199 30.060 29.762 0.165 0.000 1.438 48 H HN 0.132 nan 8.280 nan 0.000 0.531 49 Q N 0.208 120.070 119.800 0.103 0.000 2.452 49 Q HA -0.126 4.214 4.340 0.000 0.000 0.318 49 Q C -2.484 173.551 176.000 0.058 0.000 1.386 49 Q CA 0.334 56.175 55.803 0.062 0.000 0.872 49 Q CB -1.709 27.032 28.738 0.006 0.000 1.151 49 Q HN 0.473 nan 8.270 nan 0.000 0.417 50 P HA 0.010 nan 4.420 nan 0.000 0.268 50 P C 0.650 178.037 177.300 0.144 0.000 1.204 50 P CA 0.418 63.574 63.100 0.094 0.000 0.768 50 P CB 0.586 32.412 31.700 0.211 0.000 0.842 51 T N -0.447 114.206 114.554 0.166 0.000 2.689 51 T HA -0.002 4.348 4.350 0.000 0.000 0.308 51 T C 0.959 175.775 174.700 0.192 0.000 1.021 51 T CA -0.353 61.879 62.100 0.220 0.000 0.973 51 T CB -0.012 69.002 68.868 0.243 0.000 1.113 51 T HN 0.441 nan 8.240 nan 0.000 0.522 52 W N 0.725 122.001 121.300 -0.039 0.000 2.333 52 W HA -0.118 4.542 4.660 -0.000 0.000 0.316 52 W C 1.991 178.428 176.519 -0.136 0.000 1.215 52 W CA 1.993 59.174 57.345 -0.273 0.000 1.278 52 W CB -0.532 28.628 29.460 -0.500 0.000 1.154 52 W HN 0.738 nan 8.180 nan 0.000 0.486 53 D N 0.069 120.572 120.400 0.172 0.000 2.117 53 D HA -0.208 4.432 4.640 0.000 0.000 0.197 53 D C 1.615 177.927 176.300 0.019 0.000 0.987 53 D CA 1.881 55.913 54.000 0.054 0.000 0.829 53 D CB -0.618 40.282 40.800 0.167 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.460 54 D N 0.603 121.083 120.400 0.133 0.000 2.106 54 D HA -0.143 4.497 4.640 0.000 0.000 0.191 54 D C 2.353 178.790 176.300 0.228 0.000 0.997 54 D CA 0.733 54.877 54.000 0.241 0.000 0.834 54 D CB -0.686 40.203 40.800 0.148 0.000 0.956 54 D HN 0.243 nan 8.370 nan 0.000 0.448 55 C N 1.059 120.408 119.300 0.081 0.000 2.413 55 C HA -0.134 4.326 4.460 0.000 0.000 0.276 55 C C 2.629 177.558 174.990 -0.101 0.000 1.248 55 C CA 0.426 59.461 59.018 0.028 0.000 1.742 55 C CB -0.816 26.953 27.740 0.048 0.000 2.017 55 C HN 0.348 nan 8.230 nan 0.000 0.481 56 Q N 0.539 120.165 119.800 -0.290 0.000 2.135 56 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 56 Q C 2.023 177.941 176.000 -0.136 0.000 0.981 56 Q CA 1.405 57.025 55.803 -0.305 0.000 0.856 56 Q CB -0.679 27.775 28.738 -0.473 0.000 0.902 56 Q HN 0.745 nan 8.270 nan 0.000 0.425 57 Q N -0.132 119.636 119.800 -0.054 0.000 2.046 57 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 57 Q C 2.187 178.135 176.000 -0.087 0.000 0.975 57 Q CA 0.636 56.428 55.803 -0.019 0.000 0.836 57 Q CB -0.043 28.760 28.738 0.107 0.000 0.896 57 Q HN 0.326 nan 8.270 nan 0.000 0.428 58 L N 0.386 121.559 121.223 -0.083 0.000 1.971 58 L HA -0.277 4.063 4.340 0.000 0.000 0.215 58 L C 2.353 179.147 176.870 -0.126 0.000 1.072 58 L CA 1.390 56.130 54.840 -0.167 0.000 0.758 58 L CB -0.417 41.575 42.059 -0.113 0.000 0.889 58 L HN 0.359 nan 8.230 nan 0.000 0.433 59 L N -0.981 120.181 121.223 -0.102 0.000 2.017 59 L HA -0.163 4.177 4.340 0.000 0.000 0.208 59 L C 2.651 179.461 176.870 -0.100 0.000 1.073 59 L CA 1.441 56.215 54.840 -0.111 0.000 0.745 59 L CB -1.272 40.725 42.059 -0.104 0.000 0.894 59 L HN 0.353 nan 8.230 nan 0.000 0.432 60 G N -0.652 108.094 108.800 -0.089 0.000 2.469 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 60 G C 1.577 176.445 174.900 -0.053 0.000 1.150 60 G CA 1.583 46.644 45.100 -0.065 0.000 0.763 60 G HN 0.335 nan 8.290 nan 0.000 0.561 61 T N 0.757 115.265 114.554 -0.076 0.000 2.851 61 T HA 0.107 4.457 4.350 0.000 0.000 0.262 61 T C 2.269 176.947 174.700 -0.037 0.000 1.043 61 T CA 0.660 62.716 62.100 -0.074 0.000 1.140 61 T CB -0.055 68.705 68.868 -0.181 0.000 0.872 61 T HN 0.153 nan 8.240 nan 0.000 0.446 62 L N -0.084 121.109 121.223 -0.050 0.000 2.554 62 L HA 0.377 4.717 4.340 0.000 0.000 0.225 62 L C 0.238 177.098 176.870 -0.016 0.000 1.104 62 L CA 0.225 55.055 54.840 -0.017 0.000 0.866 62 L CB 0.080 42.123 42.059 -0.028 0.000 1.047 62 L HN 0.127 nan 8.230 nan 0.000 0.468 63 L N -0.647 120.545 121.223 -0.051 0.000 2.341 63 L HA 0.395 4.735 4.340 0.000 0.000 0.267 63 L C 0.495 177.348 176.870 -0.028 0.000 1.009 63 L CA -0.734 54.068 54.840 -0.063 0.000 0.819 63 L CB 2.093 44.053 42.059 -0.166 0.000 1.323 63 L HN 0.006 nan 8.230 nan 0.000 0.425 64 T N -1.634 112.917 114.554 -0.005 0.000 2.802 64 T HA 0.107 4.457 4.350 0.000 0.000 0.305 64 T C 1.320 176.012 174.700 -0.014 0.000 1.053 64 T CA 0.035 62.137 62.100 0.004 0.000 1.058 64 T CB 1.304 70.186 68.868 0.024 0.000 0.988 64 T HN 0.742 nan 8.240 nan 0.000 0.539 65 G N 0.759 109.556 108.800 -0.005 0.000 2.440 65 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 65 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 65 G C 1.222 176.120 174.900 -0.003 0.000 1.154 65 G CA 0.928 46.025 45.100 -0.006 0.000 0.767 65 G HN 0.883 nan 8.290 nan 0.000 0.552 66 E N 0.680 120.884 120.200 0.008 0.000 2.013 66 E HA -0.149 4.201 4.350 0.000 0.000 0.202 66 E C 2.417 179.024 176.600 0.011 0.000 1.018 66 E CA 1.596 58.005 56.400 0.016 0.000 0.834 66 E CB -0.261 29.455 29.700 0.027 0.000 0.770 66 E HN 0.567 nan 8.360 nan 0.000 0.459 67 E N 0.633 120.840 120.200 0.012 0.000 2.070 67 E HA -0.284 4.066 4.350 0.000 0.000 0.197 67 E C 2.094 178.628 176.600 -0.109 0.000 1.004 67 E CA 1.410 57.800 56.400 -0.015 0.000 0.805 67 E CB -0.146 29.546 29.700 -0.013 0.000 0.744 67 E HN 0.106 nan 8.360 nan 0.000 0.451 68 K N 0.682 121.021 120.400 -0.102 0.000 2.097 68 K HA -0.254 4.066 4.320 0.000 0.000 0.206 68 K C 2.282 178.855 176.600 -0.046 0.000 1.049 68 K CA 1.363 57.591 56.287 -0.100 0.000 0.933 68 K CB 0.079 32.536 32.500 -0.071 0.000 0.717 68 K HN -0.080 nan 8.250 nan 0.000 0.442 69 Q N 1.100 120.889 119.800 -0.018 0.000 2.016 69 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 69 Q C 1.970 177.970 176.000 -0.000 0.000 0.978 69 Q CA 1.690 57.497 55.803 0.007 0.000 0.833 69 Q CB -0.213 28.534 28.738 0.015 0.000 0.895 69 Q HN 0.268 nan 8.270 nan 0.000 0.427 70 R N -0.904 119.594 120.500 -0.004 0.000 2.136 70 R HA -0.198 4.142 4.340 0.000 0.000 0.242 70 R C 2.141 178.426 176.300 -0.026 0.000 1.131 70 R CA 2.170 58.271 56.100 0.001 0.000 0.937 70 R CB -0.698 29.621 30.300 0.032 0.000 0.863 70 R HN 0.238 nan 8.270 nan 0.000 0.435 71 V N 1.028 120.901 119.914 -0.068 0.000 2.287 71 V HA -0.277 3.843 4.120 0.000 0.000 0.248 71 V C 2.341 178.376 176.094 -0.097 0.000 1.053 71 V CA 1.996 64.234 62.300 -0.103 0.000 1.027 71 V CB -0.416 31.287 31.823 -0.200 0.000 0.646 71 V HN 0.376 nan 8.190 nan 0.000 0.447 72 L N -0.975 120.229 121.223 -0.032 0.000 2.083 72 L HA -0.186 4.154 4.340 0.000 0.000 0.209 72 L C 2.385 179.208 176.870 -0.078 0.000 1.083 72 L CA 1.383 56.242 54.840 0.032 0.000 0.752 72 L CB -0.521 41.660 42.059 0.202 0.000 0.899 72 L HN 0.330 nan 8.230 nan 0.000 0.433 73 L N -0.737 120.460 121.223 -0.042 0.000 2.005 73 L HA -0.181 4.159 4.340 0.000 0.000 0.207 73 L C 2.775 179.580 176.870 -0.108 0.000 1.072 73 L CA 1.041 55.853 54.840 -0.046 0.000 0.744 73 L CB -0.573 41.478 42.059 -0.012 0.000 0.895 73 L HN 0.233 nan 8.230 nan 0.000 0.433 74 E N 0.422 120.557 120.200 -0.109 0.000 2.070 74 E HA -0.262 4.088 4.350 0.000 0.000 0.197 74 E C 2.270 178.729 176.600 -0.234 0.000 1.004 74 E CA 1.553 57.877 56.400 -0.126 0.000 0.805 74 E CB -0.379 29.271 29.700 -0.084 0.000 0.744 74 E HN 0.482 nan 8.360 nan 0.000 0.451 75 A N 1.279 123.856 122.820 -0.405 0.000 1.940 75 A HA -0.222 4.098 4.320 0.000 0.000 0.219 75 A C 2.186 179.370 177.584 -0.668 0.000 1.176 75 A CA 1.766 53.364 52.037 -0.732 0.000 0.631 75 A CB -0.456 17.624 19.000 -1.533 0.000 0.814 75 A HN 0.145 nan 8.150 nan 0.000 0.446 76 R N -0.966 119.244 120.500 -0.484 0.000 2.153 76 R HA -0.005 4.335 4.340 0.000 0.000 0.218 76 R C 2.069 178.313 176.300 -0.094 0.000 1.072 76 R CA 1.287 57.268 56.100 -0.199 0.000 0.990 76 R CB -0.159 30.124 30.300 -0.028 0.000 0.889 76 R HN 0.397 nan 8.270 nan 0.000 0.452 77 K N 0.554 120.894 120.400 -0.101 0.000 2.147 77 K HA -0.032 4.288 4.320 0.000 0.000 0.205 77 K C 1.636 178.204 176.600 -0.054 0.000 1.049 77 K CA 1.318 57.571 56.287 -0.057 0.000 0.936 77 K CB 0.064 32.533 32.500 -0.051 0.000 0.722 77 K HN 0.127 nan 8.250 nan 0.000 0.446 78 A N 0.492 123.260 122.820 -0.087 0.000 2.259 78 A HA 0.086 4.406 4.320 0.000 0.000 0.208 78 A C 0.247 177.810 177.584 -0.035 0.000 1.201 78 A CA -0.070 51.928 52.037 -0.064 0.000 0.824 78 A CB -0.149 18.798 19.000 -0.088 0.000 0.838 78 A HN -0.005 nan 8.150 nan 0.000 0.485 79 V N 0.505 120.409 119.914 -0.017 0.000 2.715 79 V HA 0.180 4.300 4.120 0.000 0.000 0.299 79 V C 0.583 176.695 176.094 0.031 0.000 1.054 79 V CA 0.166 62.485 62.300 0.031 0.000 1.077 79 V CB 0.664 32.532 31.823 0.075 0.000 0.972 79 V HN 0.546 nan 8.190 nan 0.000 0.484 80 R N 1.953 122.478 120.500 0.040 0.000 2.599 80 R HA 0.590 4.930 4.340 0.000 0.000 0.295 80 R C 0.316 176.639 176.300 0.037 0.000 0.963 80 R CA -0.398 55.721 56.100 0.031 0.000 0.883 80 R CB 1.968 32.281 30.300 0.021 0.000 1.171 80 R HN 0.926 nan 8.270 nan 0.000 0.450 81 G N 0.661 109.479 108.800 0.031 0.000 2.651 81 G HA2 -0.084 3.876 3.960 0.000 0.000 0.260 81 G HA3 -0.084 3.876 3.960 0.000 0.000 0.260 81 G C 0.760 175.673 174.900 0.022 0.000 1.216 81 G CA -0.473 44.646 45.100 0.031 0.000 0.913 81 G HN 0.800 nan 8.290 nan 0.000 0.535 82 N N -0.084 118.628 118.700 0.019 0.000 2.585 82 N HA -0.132 4.608 4.740 0.000 0.000 0.188 82 N C 1.051 176.564 175.510 0.006 0.000 1.102 82 N CA 1.650 54.706 53.050 0.010 0.000 0.920 82 N CB -0.106 38.386 38.487 0.007 0.000 0.963 82 N HN 0.584 nan 8.380 nan 0.000 0.447 83 D N -1.425 118.980 120.400 0.009 0.000 2.271 83 D HA 0.085 4.725 4.640 0.000 0.000 0.206 83 D C 1.335 177.638 176.300 0.005 0.000 0.967 83 D CA 1.142 55.145 54.000 0.006 0.000 0.867 83 D CB -0.456 40.349 40.800 0.007 0.000 0.960 83 D HN 0.357 nan 8.370 nan 0.000 0.509 84 G N 0.159 108.963 108.800 0.007 0.000 2.205 84 G HA2 -0.193 3.767 3.960 0.000 0.000 0.180 84 G HA3 -0.193 3.767 3.960 0.000 0.000 0.180 84 G C 0.138 175.042 174.900 0.007 0.000 1.004 84 G CA -0.319 44.785 45.100 0.006 0.000 0.670 84 G HN 0.409 nan 8.290 nan 0.000 0.496 85 R N 0.586 121.091 120.500 0.009 0.000 2.668 85 R HA 0.547 4.887 4.340 0.000 0.000 0.279 85 R C -2.701 173.605 176.300 0.011 0.000 0.976 85 R CA -2.085 54.020 56.100 0.008 0.000 0.978 85 R CB 1.037 31.341 30.300 0.008 0.000 1.133 85 R HN -0.012 nan 8.270 nan 0.000 0.484 86 P HA -0.114 nan 4.420 nan 0.000 0.264 86 P C -0.498 176.811 177.300 0.015 0.000 1.173 86 P CA 0.646 63.752 63.100 0.009 0.000 0.761 86 P CB 0.527 32.230 31.700 0.005 0.000 0.794 87 T N 1.845 116.411 114.554 0.019 0.000 3.032 87 T HA 0.319 4.669 4.350 0.000 0.000 0.312 87 T C -0.397 174.320 174.700 0.028 0.000 1.078 87 T CA -0.396 61.719 62.100 0.025 0.000 1.028 87 T CB 0.788 69.676 68.868 0.033 0.000 1.091 87 T HN 0.150 nan 8.240 nan 0.000 0.457 88 Q N 3.202 123.018 119.800 0.026 0.000 2.157 88 Q HA 0.445 4.785 4.340 0.000 0.000 0.229 88 Q C -0.173 175.847 176.000 0.034 0.000 0.827 88 Q CA -0.083 55.737 55.803 0.029 0.000 1.055 88 Q CB 0.492 29.242 28.738 0.021 0.000 1.157 88 Q HN 0.584 nan 8.270 nan 0.000 0.482 89 L N 1.780 123.025 121.223 0.037 0.000 2.385 89 L HA 0.136 4.476 4.340 0.000 0.000 0.281 89 L C -1.499 175.400 176.870 0.048 0.000 1.106 89 L CA -1.377 53.486 54.840 0.038 0.000 0.856 89 L CB 0.579 42.660 42.059 0.036 0.000 1.186 89 L HN 0.025 nan 8.230 nan 0.000 0.453 90 P HA -0.246 nan 4.420 nan 0.000 0.218 90 P C 1.245 178.581 177.300 0.060 0.000 1.154 90 P CA 1.540 64.671 63.100 0.052 0.000 0.872 90 P CB -0.019 31.705 31.700 0.040 0.000 0.790 91 N N -0.124 118.608 118.700 0.053 0.000 2.120 91 N HA -0.198 4.542 4.740 0.000 0.000 0.188 91 N C 1.518 177.077 175.510 0.081 0.000 1.024 91 N CA 1.692 54.777 53.050 0.058 0.000 0.852 91 N CB -1.052 37.464 38.487 0.048 0.000 1.003 91 N HN 0.289 nan 8.380 nan 0.000 0.424 92 E N 0.378 120.626 120.200 0.080 0.000 2.072 92 E HA -0.024 4.326 4.350 0.000 0.000 0.190 92 E C 2.153 178.830 176.600 0.128 0.000 0.982 92 E CA 0.809 57.268 56.400 0.098 0.000 0.803 92 E CB 0.086 29.831 29.700 0.076 0.000 0.755 92 E HN 0.147 nan 8.360 nan 0.000 0.453 93 V N 2.071 122.054 119.914 0.116 0.000 2.407 93 V HA -0.234 3.886 4.120 0.000 0.000 0.248 93 V C 1.456 177.667 176.094 0.195 0.000 1.055 93 V CA 1.969 64.356 62.300 0.144 0.000 1.049 93 V CB -0.404 31.485 31.823 0.109 0.000 0.662 93 V HN 0.160 nan 8.190 nan 0.000 0.455 94 D N 0.118 120.611 120.400 0.155 0.000 2.249 94 D HA 0.050 4.690 4.640 0.000 0.000 0.205 94 D C 2.158 178.552 176.300 0.157 0.000 0.962 94 D CA 1.247 55.333 54.000 0.143 0.000 0.860 94 D CB -0.207 40.640 40.800 0.079 0.000 0.955 94 D HN 0.420 nan 8.370 nan 0.000 0.505 95 A N 0.859 123.790 122.820 0.184 0.000 1.897 95 A HA 0.072 4.392 4.320 0.000 0.000 0.215 95 A C 2.237 180.065 177.584 0.406 0.000 1.181 95 A CA 1.820 54.005 52.037 0.246 0.000 0.620 95 A CB -0.576 18.573 19.000 0.249 0.000 0.821 95 A HN 0.218 nan 8.150 nan 0.000 0.443 96 A N -2.118 120.942 122.820 0.399 0.000 1.872 96 A HA 0.265 4.585 4.320 0.000 0.000 0.214 96 A C 0.884 178.859 177.584 0.653 0.000 1.187 96 A CA 1.121 53.447 52.037 0.482 0.000 0.614 96 A CB -0.217 18.984 19.000 0.335 0.000 0.826 96 A HN 0.668 nan 8.150 nan 0.000 0.442 97 F N 1.136 121.326 119.950 0.399 0.000 2.710 97 F HA 0.374 4.901 4.527 -0.000 0.000 0.345 97 F C -2.747 173.274 175.800 0.367 0.000 1.362 97 F CA -2.803 55.451 58.000 0.424 0.000 1.175 97 F CB 1.616 40.708 39.000 0.154 0.000 1.561 97 F HN -0.022 nan 8.300 nan 0.000 0.593 98 P HA 0.098 nan 4.420 nan 0.000 0.276 98 P C 0.991 178.371 177.300 0.133 0.000 1.235 98 P CA 0.009 63.128 63.100 0.032 0.000 0.772 98 P CB 1.475 32.980 31.700 -0.326 0.000 0.871 99 L N 0.830 122.164 121.223 0.184 0.000 2.201 99 L HA -0.061 4.279 4.340 0.000 0.000 0.212 99 L C 1.085 178.104 176.870 0.248 0.000 1.105 99 L CA 1.403 56.392 54.840 0.250 0.000 0.775 99 L CB -0.276 41.893 42.059 0.183 0.000 0.913 99 L HN 0.414 nan 8.230 nan 0.000 0.440 100 E N 0.120 120.303 120.200 -0.029 0.000 2.227 100 E HA 0.221 4.571 4.350 0.000 0.000 0.268 100 E C -0.561 175.555 176.600 -0.807 0.000 0.907 100 E CA -0.896 55.391 56.400 -0.188 0.000 0.786 100 E CB 1.413 31.030 29.700 -0.138 0.000 1.191 100 E HN -0.004 nan 8.360 nan 0.000 0.411 101 R N 3.133 123.021 120.500 -1.020 0.000 2.501 101 R HA 0.014 4.354 4.340 0.000 0.000 0.319 101 R C -1.902 173.711 176.300 -1.144 0.000 0.913 101 R CA -0.454 54.702 56.100 -1.573 0.000 1.104 101 R CB -0.065 29.838 30.300 -0.662 0.000 0.901 101 R HN 0.262 nan 8.270 nan 0.000 0.407 102 P HA 0.090 nan 4.420 nan 0.000 0.281 102 P C -1.311 175.465 177.300 -0.874 0.000 1.264 102 P CA -0.425 61.951 63.100 -1.206 0.000 0.824 102 P CB 0.949 31.402 31.700 -2.078 0.000 1.092 103 D N 1.611 121.704 120.400 -0.513 0.000 2.518 103 D HA 0.087 4.727 4.640 0.000 0.000 0.230 103 D C -1.243 175.059 176.300 0.003 0.000 1.138 103 D CA -0.388 53.467 54.000 -0.243 0.000 0.964 103 D CB -0.124 40.580 40.800 -0.160 0.000 1.011 103 D HN 0.150 nan 8.370 nan 0.000 0.517 104 W N 1.945 123.142 121.300 -0.172 0.000 2.349 104 W HA 0.265 4.925 4.660 0.000 0.000 0.309 104 W C 0.210 176.694 176.519 -0.059 0.000 1.083 104 W CA -1.137 56.149 57.345 -0.099 0.000 1.224 104 W CB 0.955 30.358 29.460 -0.095 0.000 1.256 104 W HN 0.261 nan 8.180 nan 0.000 0.461 105 D N 3.419 123.902 120.400 0.138 0.000 2.411 105 D HA -0.011 4.629 4.640 0.000 0.000 0.225 105 D C 1.016 177.321 176.300 0.008 0.000 1.156 105 D CA -0.413 53.576 54.000 -0.017 0.000 0.874 105 D CB 0.539 41.306 40.800 -0.056 0.000 1.034 105 D HN 0.388 nan 8.370 nan 0.000 0.502 106 Y N 1.664 122.011 120.300 0.079 0.000 2.483 106 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 106 Y C 1.975 177.910 175.900 0.057 0.000 1.143 106 Y CA 1.333 59.480 58.100 0.078 0.000 1.289 106 Y CB -1.172 37.349 38.460 0.101 0.000 0.983 106 Y HN 0.287 nan 8.280 nan 0.000 0.556 107 T N -1.962 112.560 114.554 -0.053 0.000 3.113 107 T HA 0.047 4.397 4.350 0.000 0.000 0.256 107 T C 0.805 175.516 174.700 0.017 0.000 1.131 107 T CA 0.354 62.463 62.100 0.015 0.000 1.074 107 T CB -1.014 67.799 68.868 -0.091 0.000 0.944 107 T HN 0.525 nan 8.240 nan 0.000 0.516 108 T N -1.246 113.313 114.554 0.009 0.000 2.943 108 T HA 0.424 4.774 4.350 0.000 0.000 0.284 108 T C 1.392 176.104 174.700 0.021 0.000 1.015 108 T CA 0.027 62.133 62.100 0.010 0.000 1.042 108 T CB 1.555 70.424 68.868 -0.000 0.000 1.055 108 T HN 0.130 nan 8.240 nan 0.000 0.500 109 T N -0.041 114.517 114.554 0.007 0.000 2.746 109 T HA -0.120 4.231 4.350 0.000 0.000 0.267 109 T C 1.557 176.238 174.700 -0.032 0.000 1.039 109 T CA 1.300 63.397 62.100 -0.005 0.000 1.142 109 T CB -0.600 68.261 68.868 -0.011 0.000 0.866 109 T HN 0.654 nan 8.240 nan 0.000 0.444 110 E N 0.564 120.742 120.200 -0.037 0.000 2.150 110 E HA 0.002 4.352 4.350 0.000 0.000 0.193 110 E C 2.416 178.965 176.600 -0.086 0.000 0.985 110 E CA 1.057 57.411 56.400 -0.076 0.000 0.814 110 E CB -0.834 28.841 29.700 -0.041 0.000 0.752 110 E HN 0.712 nan 8.360 nan 0.000 0.466 111 G N 1.365 110.151 108.800 -0.023 0.000 2.421 111 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 111 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 111 G C 1.716 176.599 174.900 -0.028 0.000 1.171 111 G CA 0.532 45.628 45.100 -0.007 0.000 0.775 111 G HN 0.181 nan 8.290 nan 0.000 0.543 112 R N 0.214 120.721 120.500 0.012 0.000 2.083 112 R HA -0.081 4.259 4.340 0.000 0.000 0.237 112 R C 2.459 178.733 176.300 -0.043 0.000 1.137 112 R CA 1.440 57.552 56.100 0.021 0.000 0.951 112 R CB -0.272 30.047 30.300 0.030 0.000 0.851 112 R HN 0.295 nan 8.270 nan 0.000 0.434 113 N N -0.134 118.501 118.700 -0.108 0.000 2.188 113 N HA -0.140 4.600 4.740 0.000 0.000 0.184 113 N C 1.601 176.971 175.510 -0.234 0.000 1.018 113 N CA 1.253 54.211 53.050 -0.154 0.000 0.858 113 N CB -0.376 37.996 38.487 -0.190 0.000 0.989 113 N HN 0.434 nan 8.380 nan 0.000 0.426 114 H N 0.555 119.378 119.070 -0.412 0.000 2.353 114 H HA 0.084 4.640 4.556 0.000 0.000 0.300 114 H C 2.146 177.121 175.328 -0.589 0.000 1.090 114 H CA 0.915 56.495 56.048 -0.779 0.000 1.327 114 H CB 0.051 28.756 29.762 -1.762 0.000 1.383 114 H HN 0.049 nan 8.280 nan 0.000 0.508 115 L N -0.463 120.636 121.223 -0.207 0.000 2.012 115 L HA -0.212 4.128 4.340 0.000 0.000 0.210 115 L C 2.357 179.331 176.870 0.173 0.000 1.073 115 L CA 0.844 55.752 54.840 0.114 0.000 0.748 115 L CB -0.261 41.893 42.059 0.159 0.000 0.891 115 L HN 0.182 nan 8.230 nan 0.000 0.431 116 V N -0.281 119.679 119.914 0.076 0.000 2.295 116 V HA -0.306 3.814 4.120 0.000 0.000 0.246 116 V C 2.342 178.501 176.094 0.108 0.000 1.049 116 V CA 1.764 64.113 62.300 0.082 0.000 1.024 116 V CB -0.412 31.428 31.823 0.029 0.000 0.648 116 V HN 0.334 nan 8.190 nan 0.000 0.447 117 L N -0.432 120.840 121.223 0.081 0.000 1.989 117 L HA -0.231 4.109 4.340 0.000 0.000 0.211 117 L C 2.289 179.304 176.870 0.243 0.000 1.071 117 L CA 2.323 57.234 54.840 0.119 0.000 0.749 117 L CB -1.067 41.036 42.059 0.073 0.000 0.890 117 L HN 0.451 nan 8.230 nan 0.000 0.431 118 Y N 0.365 120.799 120.300 0.223 0.000 2.114 118 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 118 Y C 2.745 178.855 175.900 0.351 0.000 1.165 118 Y CA 2.228 60.562 58.100 0.390 0.000 1.148 118 Y CB -0.140 38.619 38.460 0.498 0.000 0.972 118 Y HN 0.185 nan 8.280 nan 0.000 0.504 119 R N -0.232 120.528 120.500 0.432 0.000 2.073 119 R HA -0.221 4.119 4.340 0.000 0.000 0.234 119 R C 2.299 178.686 176.300 0.146 0.000 1.134 119 R CA 2.049 58.316 56.100 0.278 0.000 0.952 119 R CB -0.422 30.018 30.300 0.233 0.000 0.850 119 R HN 0.515 nan 8.270 nan 0.000 0.433 120 Q N 0.506 120.378 119.800 0.121 0.000 2.061 120 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 120 Q C 2.250 178.270 176.000 0.034 0.000 0.984 120 Q CA 1.418 57.261 55.803 0.067 0.000 0.846 120 Q CB -0.226 28.545 28.738 0.056 0.000 0.902 120 Q HN 0.326 nan 8.270 nan 0.000 0.421 121 L N 0.479 121.727 121.223 0.043 0.000 2.017 121 L HA -0.200 4.140 4.340 0.000 0.000 0.208 121 L C 2.402 179.188 176.870 -0.139 0.000 1.073 121 L CA 0.732 55.544 54.840 -0.046 0.000 0.745 121 L CB -0.529 41.541 42.059 0.017 0.000 0.894 121 L HN 0.365 nan 8.230 nan 0.000 0.432 122 L N -0.013 121.183 121.223 -0.045 0.000 2.042 122 L HA -0.245 4.095 4.340 0.000 0.000 0.210 122 L C 2.525 179.375 176.870 -0.033 0.000 1.076 122 L CA 1.920 56.747 54.840 -0.022 0.000 0.749 122 L CB -0.485 41.624 42.059 0.083 0.000 0.893 122 L HN 0.286 nan 8.230 nan 0.000 0.432 123 L N 0.720 121.941 121.223 -0.003 0.000 2.017 123 L HA -0.102 4.238 4.340 0.000 0.000 0.208 123 L C 2.724 179.585 176.870 -0.015 0.000 1.073 123 L CA 2.213 57.054 54.840 0.002 0.000 0.745 123 L CB -1.066 41.004 42.059 0.017 0.000 0.894 123 L HN 0.258 nan 8.230 nan 0.000 0.432 124 A N -0.367 122.432 122.820 -0.036 0.000 1.892 124 A HA -0.166 4.154 4.320 0.000 0.000 0.218 124 A C 2.372 179.917 177.584 -0.066 0.000 1.188 124 A CA 1.890 53.898 52.037 -0.048 0.000 0.631 124 A CB -1.721 17.241 19.000 -0.065 0.000 0.822 124 A HN 0.562 nan 8.150 nan 0.000 0.447 125 G N -0.329 108.399 108.800 -0.120 0.000 2.446 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 125 G C 1.587 176.460 174.900 -0.046 0.000 1.168 125 G CA 1.163 46.181 45.100 -0.136 0.000 0.771 125 G HN 0.446 nan 8.290 nan 0.000 0.551 126 L N -0.278 120.937 121.223 -0.014 0.000 2.027 126 L HA -0.113 4.227 4.340 0.000 0.000 0.206 126 L C 3.216 180.191 176.870 0.176 0.000 1.074 126 L CA 1.388 56.281 54.840 0.087 0.000 0.745 126 L CB -0.546 41.560 42.059 0.078 0.000 0.898 126 L HN 0.266 nan 8.230 nan 0.000 0.433 127 Q N -0.177 119.673 119.800 0.083 0.000 2.045 127 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 127 Q C 2.067 178.095 176.000 0.046 0.000 0.991 127 Q CA 2.000 57.836 55.803 0.054 0.000 0.851 127 Q CB -0.233 28.517 28.738 0.019 0.000 0.911 127 Q HN 0.469 nan 8.270 nan 0.000 0.418 128 N N 0.485 119.202 118.700 0.028 0.000 2.058 128 N HA -0.152 4.588 4.740 0.000 0.000 0.191 128 N C 1.654 177.192 175.510 0.047 0.000 1.037 128 N CA 1.488 54.549 53.050 0.017 0.000 0.848 128 N CB -0.665 37.815 38.487 -0.011 0.000 1.021 128 N HN 0.292 nan 8.380 nan 0.000 0.422 129 A N 0.360 123.233 122.820 0.088 0.000 1.948 129 A HA -0.029 4.291 4.320 0.000 0.000 0.220 129 A C 1.635 179.335 177.584 0.192 0.000 1.177 129 A CA 1.691 53.821 52.037 0.154 0.000 0.636 129 A CB -1.025 18.091 19.000 0.194 0.000 0.815 129 A HN 0.323 nan 8.150 nan 0.000 0.449 130 G N -0.680 108.219 108.800 0.166 0.000 3.506 130 G HA2 0.508 4.468 3.960 0.000 0.000 0.268 130 G HA3 0.508 4.468 3.960 0.000 0.000 0.268 130 G C 0.155 175.017 174.900 -0.063 0.000 0.959 130 G CA 0.635 45.689 45.100 -0.077 0.000 1.823 130 G HN 0.799 nan 8.290 nan 0.000 0.615 131 R N 0.000 120.483 120.500 -0.029 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 131 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535