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 3dp1_1_A DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.923 176.000 -0.129 0.000 1.003 9 Q CA 0.000 55.671 55.803 -0.220 0.000 1.022 9 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 10 S N -0.012 115.539 115.700 -0.248 0.000 2.554 10 S HA 0.124 4.584 4.470 -0.018 0.000 0.227 10 S C 0.162 174.663 174.600 -0.166 0.000 1.050 10 S CA 0.288 58.442 58.200 -0.077 0.000 0.927 10 S CB 0.613 63.787 63.200 -0.045 0.000 0.859 10 S HN 0.479 nan 8.310 nan 0.000 0.494 11 Q N 0.016 119.554 119.800 -0.438 0.000 2.333 11 Q HA 0.623 4.953 4.340 -0.018 0.000 0.267 11 Q C -1.997 173.587 176.000 -0.694 0.000 1.012 11 Q CA -0.635 54.930 55.803 -0.397 0.000 0.824 11 Q CB 1.105 29.693 28.738 -0.251 0.000 1.290 11 Q HN 0.361 nan 8.270 nan 0.000 0.449 12 F N 2.423 122.209 119.950 -0.273 0.000 2.578 12 F HA 0.539 5.056 4.527 -0.017 0.000 0.311 12 F C -0.898 174.782 175.800 -0.201 0.000 1.094 12 F CA -0.656 57.294 58.000 -0.083 0.000 0.923 12 F CB 1.292 40.261 39.000 -0.051 0.000 1.230 12 F HN 0.446 nan 8.300 nan 0.000 0.450 13 F N 1.806 122.030 119.950 0.457 0.000 2.518 13 F HA 0.407 4.923 4.527 -0.018 0.000 0.338 13 F C 1.366 177.203 175.800 0.062 0.000 1.065 13 F CA -0.816 57.269 58.000 0.141 0.000 1.012 13 F CB 0.402 39.437 39.000 0.059 0.000 1.297 13 F HN 0.390 nan 8.300 nan 0.000 0.489 14 I N 1.536 122.205 120.570 0.163 0.000 2.300 14 I HA -0.283 3.876 4.170 -0.018 0.000 0.252 14 I C 2.375 178.531 176.117 0.065 0.000 1.119 14 I CA 1.698 63.042 61.300 0.075 0.000 1.384 14 I CB -0.639 37.391 38.000 0.049 0.000 1.062 14 I HN 0.670 nan 8.210 nan 0.000 0.426 15 E N -0.714 119.481 120.200 -0.009 0.000 2.153 15 E HA -0.266 4.073 4.350 -0.018 0.000 0.194 15 E C 1.862 178.472 176.600 0.016 0.000 0.988 15 E CA 1.623 57.980 56.400 -0.072 0.000 0.811 15 E CB -0.914 28.663 29.700 -0.205 0.000 0.746 15 E HN 0.622 nan 8.360 nan 0.000 0.466 16 H N 0.940 120.204 119.070 0.323 0.000 2.403 16 H HA 0.134 4.680 4.556 -0.018 0.000 0.298 16 H C 2.450 178.075 175.328 0.494 0.000 1.059 16 H CA 0.903 57.267 56.048 0.527 0.000 1.363 16 H CB -0.114 29.975 29.762 0.545 0.000 1.410 16 H HN 0.167 nan 8.280 nan 0.000 0.528 17 I N 0.912 121.723 120.570 0.402 0.000 2.286 17 I HA -0.245 3.914 4.170 -0.018 0.000 0.248 17 I C 2.299 178.531 176.117 0.191 0.000 1.115 17 I CA 0.903 62.365 61.300 0.271 0.000 1.392 17 I CB -0.242 37.792 38.000 0.057 0.000 1.065 17 I HN 0.101 nan 8.210 nan 0.000 0.418 18 L N -0.058 121.251 121.223 0.142 0.000 2.201 18 L HA -0.209 4.120 4.340 -0.018 0.000 0.212 18 L C 2.399 179.295 176.870 0.044 0.000 1.105 18 L CA 1.236 56.124 54.840 0.079 0.000 0.775 18 L CB -0.406 41.690 42.059 0.062 0.000 0.913 18 L HN 0.336 nan 8.230 nan 0.000 0.440 19 Q N -0.838 119.011 119.800 0.080 0.000 2.389 19 Q HA -0.030 4.299 4.340 -0.018 0.000 0.204 19 Q C 1.810 177.686 176.000 -0.206 0.000 0.944 19 Q CA 0.632 56.415 55.803 -0.033 0.000 0.908 19 Q CB 0.491 29.252 28.738 0.038 0.000 1.002 19 Q HN 0.455 nan 8.270 nan 0.000 0.493 20 I N -0.174 120.300 120.570 -0.159 0.000 2.947 20 I HA 0.054 4.213 4.170 -0.018 0.000 0.263 20 I C 0.949 176.863 176.117 -0.339 0.000 1.130 20 I CA 0.571 61.635 61.300 -0.393 0.000 1.448 20 I CB -0.398 37.357 38.000 -0.409 0.000 1.222 20 I HN 0.081 nan 8.210 nan 0.000 0.453 21 L N 3.326 124.495 121.223 -0.090 0.000 2.371 21 L HA 0.183 4.512 4.340 -0.018 0.000 0.272 21 L C -1.160 175.704 176.870 -0.010 0.000 1.124 21 L CA -1.115 53.721 54.840 -0.007 0.000 0.816 21 L CB 0.665 42.798 42.059 0.123 0.000 1.129 21 L HN -0.024 nan 8.230 nan 0.000 0.448 22 P HA -0.033 nan 4.420 nan 0.000 0.235 22 P C 0.058 177.295 177.300 -0.106 0.000 1.177 22 P CA 0.377 63.397 63.100 -0.133 0.000 0.785 22 P CB 0.137 31.693 31.700 -0.239 0.000 0.885 23 H N 0.756 119.794 119.070 -0.053 0.000 2.972 23 H HA 0.228 4.773 4.556 -0.018 0.000 0.343 23 H C 1.132 176.458 175.328 -0.002 0.000 1.054 23 H CA 0.763 56.799 56.048 -0.021 0.000 1.412 23 H CB 0.267 30.021 29.762 -0.014 0.000 1.385 23 H HN -0.048 nan 8.280 nan 0.000 0.600 24 R N 0.943 121.508 120.500 0.109 0.000 2.885 24 R HA 0.207 4.536 4.340 -0.018 0.000 0.260 24 R C -0.904 175.471 176.300 0.124 0.000 1.107 24 R CA -1.290 54.874 56.100 0.106 0.000 0.978 24 R CB 0.773 31.118 30.300 0.074 0.000 1.227 24 R HN 0.636 nan 8.270 nan 0.000 0.473 25 Y N 3.743 124.060 120.300 0.028 0.000 2.610 25 Y HA 0.097 4.637 4.550 -0.016 0.000 0.332 25 Y C -1.196 174.711 175.900 0.012 0.000 1.201 25 Y CA -0.608 57.506 58.100 0.022 0.000 1.465 25 Y CB 0.577 39.046 38.460 0.015 0.000 1.283 25 Y HN 0.276 nan 8.280 nan 0.000 0.563 26 P HA 0.181 nan 4.420 nan 0.000 0.228 26 P C -0.549 176.543 177.300 -0.345 0.000 1.873 26 P CA 0.090 62.635 63.100 -0.926 0.000 1.033 26 P CB 0.348 31.333 31.700 -1.192 0.000 1.707 27 M N -0.145 119.377 119.600 -0.130 0.000 2.414 27 M HA 0.195 4.665 4.480 -0.018 0.000 0.357 27 M C -0.077 176.264 176.300 0.069 0.000 1.059 27 M CA -0.522 54.769 55.300 -0.014 0.000 0.959 27 M CB 0.545 33.170 32.600 0.042 0.000 1.522 27 M HN 0.026 nan 8.290 nan 0.000 0.551 28 L N 2.146 123.406 121.223 0.061 0.000 2.268 28 L HA 0.366 4.696 4.340 -0.018 0.000 0.289 28 L C -0.130 176.762 176.870 0.038 0.000 1.064 28 L CA 0.406 55.284 54.840 0.062 0.000 0.824 28 L CB 0.101 42.215 42.059 0.093 0.000 1.202 28 L HN 0.235 nan 8.230 nan 0.000 0.433 29 L N 6.117 127.347 121.223 0.012 0.000 3.062 29 L HA 0.390 4.719 4.340 -0.018 0.000 0.255 29 L C -0.660 176.285 176.870 0.126 0.000 1.274 29 L CA -0.269 54.624 54.840 0.089 0.000 1.047 29 L CB 0.267 42.416 42.059 0.150 0.000 1.402 29 L HN 0.323 nan 8.230 nan 0.000 0.550 30 V N -1.041 118.898 119.914 0.042 0.000 2.525 30 V HA 0.271 4.381 4.120 -0.018 0.000 0.299 30 V C -0.161 175.888 176.094 -0.074 0.000 1.034 30 V CA -0.484 61.835 62.300 0.032 0.000 0.863 30 V CB 2.229 34.020 31.823 -0.053 0.000 0.999 30 V HN 0.105 nan 8.190 nan 0.000 0.423 31 D N 2.690 122.986 120.400 -0.173 0.000 2.338 31 D HA 0.175 4.804 4.640 -0.018 0.000 0.208 31 D C 0.807 176.900 176.300 -0.345 0.000 0.997 31 D CA 0.558 54.424 54.000 -0.223 0.000 0.880 31 D CB 1.046 41.717 40.800 -0.214 0.000 0.980 31 D HN 0.469 nan 8.370 nan 0.000 0.509 32 R N -0.262 119.890 120.500 -0.581 0.000 2.692 32 R HA 0.494 4.824 4.340 -0.018 0.000 0.269 32 R C -1.833 174.166 176.300 -0.502 0.000 1.030 32 R CA -0.531 55.220 56.100 -0.582 0.000 0.882 32 R CB 1.562 31.413 30.300 -0.750 0.000 1.250 32 R HN -0.194 nan 8.270 nan 0.000 0.465 33 I N 2.492 122.842 120.570 -0.368 0.000 2.410 33 I HA 0.208 4.368 4.170 -0.018 0.000 0.286 33 I C 1.105 177.118 176.117 -0.173 0.000 1.009 33 I CA -0.460 60.700 61.300 -0.233 0.000 1.111 33 I CB 2.226 40.091 38.000 -0.224 0.000 1.262 33 I HN 0.856 nan 8.210 nan 0.000 0.443 34 T N 0.850 115.346 114.554 -0.097 0.000 3.031 34 T HA 0.254 4.594 4.350 -0.018 0.000 0.254 34 T C 0.551 175.220 174.700 -0.050 0.000 1.060 34 T CA 0.331 62.388 62.100 -0.072 0.000 1.135 34 T CB 0.170 69.033 68.868 -0.009 0.000 0.896 34 T HN 0.517 nan 8.240 nan 0.000 0.472 35 E N 0.136 120.318 120.200 -0.029 0.000 2.314 35 E HA 0.712 5.051 4.350 -0.018 0.000 0.272 35 E C -1.871 174.756 176.600 0.045 0.000 0.884 35 E CA -0.782 55.618 56.400 0.001 0.000 0.753 35 E CB 2.928 32.625 29.700 -0.006 0.000 1.213 35 E HN 0.193 nan 8.360 nan 0.000 0.432 36 L N 2.355 123.629 121.223 0.085 0.000 2.614 36 L HA 0.337 4.667 4.340 -0.018 0.000 0.264 36 L C -1.986 174.957 176.870 0.122 0.000 0.940 36 L CA -0.433 54.491 54.840 0.140 0.000 0.903 36 L CB 1.860 44.087 42.059 0.281 0.000 1.306 36 L HN 0.441 nan 8.230 nan 0.000 0.410 37 Q N 3.922 123.784 119.800 0.103 0.000 2.320 37 Q HA 0.685 5.015 4.340 -0.018 0.000 0.268 37 Q C -0.556 175.495 176.000 0.086 0.000 1.023 37 Q CA -0.158 55.697 55.803 0.085 0.000 0.744 37 Q CB 2.071 30.850 28.738 0.069 0.000 1.246 37 Q HN 0.748 nan 8.270 nan 0.000 0.462 38 A N 4.143 127.010 122.820 0.079 0.000 2.584 38 A HA 0.063 4.372 4.320 -0.018 0.000 0.239 38 A C 0.395 178.019 177.584 0.066 0.000 1.043 38 A CA 0.910 52.984 52.037 0.061 0.000 0.756 38 A CB -0.200 18.827 19.000 0.044 0.000 0.963 38 A HN 1.032 nan 8.150 nan 0.000 0.511 39 N N 0.624 119.377 118.700 0.089 0.000 2.857 39 N HA -0.244 4.485 4.740 -0.018 0.000 0.242 39 N C 0.899 176.465 175.510 0.093 0.000 0.983 39 N CA 2.218 55.310 53.050 0.070 0.000 0.934 39 N CB -0.689 37.776 38.487 -0.035 0.000 1.115 39 N HN 0.910 nan 8.380 nan 0.000 0.593 40 Q N 0.064 119.926 119.800 0.103 0.000 2.644 40 Q HA 0.163 4.493 4.340 -0.018 0.000 0.220 40 Q C 0.561 176.625 176.000 0.105 0.000 0.866 40 Q CA 0.646 56.507 55.803 0.097 0.000 0.915 40 Q CB 0.792 29.575 28.738 0.076 0.000 1.191 40 Q HN 0.532 nan 8.270 nan 0.000 0.641 41 K N -0.559 119.900 120.400 0.099 0.000 2.672 41 K HA 0.599 4.909 4.320 -0.018 0.000 0.295 41 K C -1.797 174.854 176.600 0.085 0.000 1.042 41 K CA -0.767 55.577 56.287 0.095 0.000 0.869 41 K CB 1.427 33.981 32.500 0.090 0.000 1.541 41 K HN 0.069 nan 8.250 nan 0.000 0.396 42 I N 0.868 121.480 120.570 0.071 0.000 2.827 42 I HA 0.532 4.691 4.170 -0.018 0.000 0.298 42 I C -1.849 174.267 176.117 -0.002 0.000 1.235 42 I CA -1.050 60.278 61.300 0.047 0.000 1.021 42 I CB 2.410 40.441 38.000 0.053 0.000 1.259 42 I HN 0.484 nan 8.210 nan 0.000 0.427 43 V N 6.627 126.511 119.914 -0.050 0.000 2.525 43 V HA 0.918 5.027 4.120 -0.018 0.000 0.299 43 V C -0.199 175.840 176.094 -0.092 0.000 1.034 43 V CA -0.139 62.065 62.300 -0.161 0.000 0.863 43 V CB 1.148 32.832 31.823 -0.231 0.000 0.999 43 V HN 0.884 nan 8.190 nan 0.000 0.423 44 A N 4.755 127.552 122.820 -0.039 0.000 2.583 44 A HA 1.068 5.377 4.320 -0.018 0.000 0.289 44 A C -1.583 176.037 177.584 0.061 0.000 1.151 44 A CA -0.617 51.416 52.037 -0.006 0.000 0.695 44 A CB 2.239 21.224 19.000 -0.024 0.000 1.290 44 A HN 1.433 nan 8.150 nan 0.000 0.419 45 Y N -1.242 118.983 120.300 -0.125 0.000 2.638 45 Y HA 0.804 5.344 4.550 -0.018 0.000 0.335 45 Y C -0.965 174.813 175.900 -0.204 0.000 1.155 45 Y CA -1.002 56.920 58.100 -0.296 0.000 1.046 45 Y CB 1.524 39.840 38.460 -0.240 0.000 1.303 45 Y HN 0.716 nan 8.280 nan 0.000 0.460 46 K N 2.535 122.872 120.400 -0.106 0.000 2.471 46 K HA 0.397 4.706 4.320 -0.018 0.000 0.252 46 K C -1.539 175.067 176.600 0.010 0.000 0.938 46 K CA -0.743 55.511 56.287 -0.054 0.000 0.796 46 K CB 1.208 33.695 32.500 -0.022 0.000 1.161 46 K HN 0.870 nan 8.250 nan 0.000 0.425 47 N N 3.513 122.264 118.700 0.084 0.000 2.518 47 N HA 0.188 4.918 4.740 -0.018 0.000 0.266 47 N C -0.463 175.025 175.510 -0.037 0.000 1.196 47 N CA -0.016 53.068 53.050 0.057 0.000 0.947 47 N CB 0.556 39.105 38.487 0.103 0.000 1.098 47 N HN 0.455 nan 8.380 nan 0.000 0.450 48 I N 1.077 121.608 120.570 -0.065 0.000 2.362 48 I HA 0.256 4.415 4.170 -0.018 0.000 0.289 48 I C 0.764 176.907 176.117 0.043 0.000 0.994 48 I CA -0.332 60.932 61.300 -0.059 0.000 1.158 48 I CB 0.853 38.769 38.000 -0.141 0.000 1.315 48 I HN 0.282 nan 8.210 nan 0.000 0.451 49 T N 4.285 118.919 114.554 0.133 0.000 2.916 49 T HA 0.372 4.711 4.350 -0.018 0.000 0.292 49 T C 0.587 175.384 174.700 0.161 0.000 1.055 49 T CA -0.382 61.793 62.100 0.125 0.000 1.009 49 T CB 1.121 70.063 68.868 0.125 0.000 1.118 49 T HN 0.360 nan 8.240 nan 0.000 0.497 50 F N 3.080 123.003 119.950 -0.044 0.000 2.293 50 F HA 0.169 4.687 4.527 -0.014 0.000 0.300 50 F C 1.776 177.659 175.800 0.138 0.000 1.086 50 F CA 1.180 59.128 58.000 -0.086 0.000 1.375 50 F CB -0.097 38.843 39.000 -0.099 0.000 1.045 50 F HN 0.663 nan 8.300 nan 0.000 0.516 51 N N 1.289 120.082 118.700 0.155 0.000 2.581 51 N HA -0.059 4.670 4.740 -0.018 0.000 0.230 51 N C -0.864 174.712 175.510 0.110 0.000 1.310 51 N CA 0.103 53.217 53.050 0.107 0.000 0.886 51 N CB -0.331 38.236 38.487 0.133 0.000 1.205 51 N HN 0.462 nan 8.380 nan 0.000 0.488 52 E N -0.246 120.034 120.200 0.133 0.000 2.210 52 E HA 0.017 4.357 4.350 -0.018 0.000 0.266 52 E C -0.245 176.367 176.600 0.021 0.000 0.883 52 E CA -0.608 55.874 56.400 0.136 0.000 0.761 52 E CB 1.750 31.565 29.700 0.191 0.000 1.156 52 E HN 0.103 nan 8.360 nan 0.000 0.412 53 D N 1.986 122.391 120.400 0.007 0.000 2.190 53 D HA -0.178 4.452 4.640 -0.018 0.000 0.200 53 D C 1.766 177.983 176.300 -0.139 0.000 0.992 53 D CA 1.608 55.584 54.000 -0.040 0.000 0.854 53 D CB 0.244 41.049 40.800 0.009 0.000 0.936 53 D HN 0.355 nan 8.370 nan 0.000 0.462 54 V N -1.639 118.115 119.914 -0.266 0.000 2.392 54 V HA -0.229 3.881 4.120 -0.018 0.000 0.249 54 V C 2.168 178.034 176.094 -0.380 0.000 1.059 54 V CA 1.505 63.562 62.300 -0.404 0.000 1.051 54 V CB -1.451 29.991 31.823 -0.636 0.000 0.658 54 V HN 0.125 nan 8.190 nan 0.000 0.455 55 F N 1.121 120.991 119.950 -0.134 0.000 2.546 55 F HA 0.002 4.521 4.527 -0.013 0.000 0.298 55 F C 2.454 178.179 175.800 -0.124 0.000 1.120 55 F CA 1.122 59.040 58.000 -0.136 0.000 1.456 55 F CB -0.598 38.252 39.000 -0.250 0.000 1.088 55 F HN 0.192 nan 8.300 nan 0.000 0.572 56 N N 0.247 118.948 118.700 0.001 0.000 2.223 56 N HA -0.093 4.636 4.740 -0.018 0.000 0.185 56 N C 2.011 177.546 175.510 0.041 0.000 1.016 56 N CA 1.453 54.515 53.050 0.021 0.000 0.863 56 N CB -0.399 38.087 38.487 -0.002 0.000 0.983 56 N HN 0.337 nan 8.380 nan 0.000 0.429 57 G N -2.119 106.677 108.800 -0.007 0.000 3.377 57 G HA2 -0.024 3.925 3.960 -0.018 0.000 0.257 57 G HA3 -0.024 3.925 3.960 -0.018 0.000 0.257 57 G C 0.005 174.846 174.900 -0.098 0.000 1.038 57 G CA -0.058 45.034 45.100 -0.014 0.000 0.809 57 G HN 0.284 nan 8.290 nan 0.000 0.526 58 H N -0.291 118.607 119.070 -0.287 0.000 2.490 58 H HA 0.443 4.987 4.556 -0.020 0.000 0.230 58 H C -1.564 173.563 175.328 -0.335 0.000 1.417 58 H CA -0.497 55.088 56.048 -0.771 0.000 1.449 58 H CB -0.137 29.167 29.762 -0.763 0.000 1.649 58 H HN 0.038 nan 8.280 nan 0.000 0.519 59 F N 1.244 121.273 119.950 0.132 0.000 2.640 59 F HA 0.441 4.957 4.527 -0.017 0.000 0.324 59 F C -2.069 173.790 175.800 0.098 0.000 1.077 59 F CA -2.567 55.449 58.000 0.027 0.000 0.965 59 F CB 1.166 40.116 39.000 -0.083 0.000 1.351 59 F HN 0.221 nan 8.300 nan 0.000 0.487 60 P HA 0.134 nan 4.420 nan 0.000 0.263 60 P C -0.237 177.171 177.300 0.179 0.000 1.195 60 P CA 0.777 63.996 63.100 0.197 0.000 0.762 60 P CB 0.256 32.043 31.700 0.144 0.000 0.799 61 N N 0.805 119.611 118.700 0.178 0.000 2.972 61 N HA -0.171 4.558 4.740 -0.018 0.000 0.225 61 N C 0.003 175.589 175.510 0.128 0.000 0.883 61 N CA 1.303 54.428 53.050 0.125 0.000 1.010 61 N CB -0.822 37.711 38.487 0.077 0.000 1.052 61 N HN 0.429 nan 8.380 nan 0.000 0.598 62 K N 0.389 120.905 120.400 0.193 0.000 2.814 62 K HA 0.342 4.651 4.320 -0.018 0.000 0.205 62 K C -2.928 173.848 176.600 0.293 0.000 1.093 62 K CA -1.489 54.915 56.287 0.195 0.000 1.035 62 K CB 1.360 33.952 32.500 0.153 0.000 1.220 62 K HN -0.106 nan 8.250 nan 0.000 0.576 63 P HA 0.105 nan 4.420 nan 0.000 0.264 63 P C -0.494 177.000 177.300 0.324 0.000 1.236 63 P CA 0.068 63.321 63.100 0.255 0.000 0.811 63 P CB 0.279 31.963 31.700 -0.027 0.000 0.840 64 I N 4.622 125.554 120.570 0.602 0.000 2.478 64 I HA 0.236 4.395 4.170 -0.018 0.000 0.287 64 I C -0.173 176.349 176.117 0.675 0.000 1.042 64 I CA -1.061 60.584 61.300 0.576 0.000 1.067 64 I CB 1.081 39.370 38.000 0.481 0.000 1.233 64 I HN 0.196 nan 8.210 nan 0.000 0.431 65 F N 8.649 128.865 119.950 0.444 0.000 2.506 65 F HA 0.324 4.844 4.527 -0.012 0.000 0.371 65 F C -1.765 173.950 175.800 -0.142 0.000 1.078 65 F CA -1.757 56.303 58.000 0.100 0.000 1.195 65 F CB 0.486 39.595 39.000 0.181 0.000 1.099 65 F HN 0.266 nan 8.300 nan 0.000 0.548 66 P HA 0.008 nan 4.420 nan 0.000 0.258 66 P C 0.738 177.689 177.300 -0.581 0.000 1.172 66 P CA 0.623 63.171 63.100 -0.920 0.000 0.762 66 P CB 0.652 31.695 31.700 -1.095 0.000 0.764 67 G N 3.154 111.638 108.800 -0.527 0.000 2.469 67 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.220 67 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.220 67 G C 1.348 176.162 174.900 -0.144 0.000 1.136 67 G CA 1.133 45.828 45.100 -0.675 0.000 0.759 67 G HN 0.491 nan 8.290 nan 0.000 0.562 68 V N -0.981 118.842 119.914 -0.151 0.000 2.626 68 V HA 0.024 4.133 4.120 -0.018 0.000 0.252 68 V C 2.618 178.677 176.094 -0.058 0.000 1.067 68 V CA 1.376 63.669 62.300 -0.012 0.000 1.081 68 V CB -0.489 31.288 31.823 -0.078 0.000 0.686 68 V HN 0.336 nan 8.190 nan 0.000 0.468 69 L N -0.615 120.474 121.223 -0.223 0.000 2.240 69 L HA 0.049 4.379 4.340 -0.018 0.000 0.211 69 L C 2.577 179.506 176.870 0.098 0.000 1.106 69 L CA 1.270 55.986 54.840 -0.207 0.000 0.793 69 L CB -0.371 41.293 42.059 -0.658 0.000 0.927 69 L HN 0.281 nan 8.230 nan 0.000 0.446 70 I N -0.850 119.835 120.570 0.192 0.000 2.252 70 I HA -0.235 3.925 4.170 -0.018 0.000 0.245 70 I C 2.423 178.732 176.117 0.321 0.000 1.102 70 I CA 0.920 62.480 61.300 0.434 0.000 1.385 70 I CB -0.171 38.093 38.000 0.440 0.000 1.064 70 I HN 0.006 nan 8.210 nan 0.000 0.414 71 V N 0.709 120.780 119.914 0.261 0.000 2.358 71 V HA -0.265 3.844 4.120 -0.018 0.000 0.246 71 V C 2.523 178.727 176.094 0.184 0.000 1.047 71 V CA 2.038 64.468 62.300 0.217 0.000 1.035 71 V CB -0.597 31.356 31.823 0.216 0.000 0.658 71 V HN 0.410 nan 8.190 nan 0.000 0.452 72 E N 1.161 121.464 120.200 0.171 0.000 2.118 72 E HA -0.163 4.176 4.350 -0.018 0.000 0.195 72 E C 2.169 178.770 176.600 0.001 0.000 0.992 72 E CA 1.759 58.279 56.400 0.200 0.000 0.804 72 E CB -0.824 28.944 29.700 0.113 0.000 0.741 72 E HN 0.483 nan 8.360 nan 0.000 0.458 73 G N -0.054 108.691 108.800 -0.091 0.000 2.408 73 G HA2 -0.229 3.721 3.960 -0.018 0.000 0.217 73 G HA3 -0.229 3.721 3.960 -0.018 0.000 0.217 73 G C 1.616 175.881 174.900 -1.058 0.000 1.150 73 G CA 0.959 45.756 45.100 -0.505 0.000 0.776 73 G HN 0.269 nan 8.290 nan 0.000 0.542 74 M N 0.813 120.000 119.600 -0.688 0.000 2.132 74 M HA 0.057 4.527 4.480 -0.018 0.000 0.263 74 M C 3.034 179.167 176.300 -0.277 0.000 1.065 74 M CA 1.330 56.365 55.300 -0.441 0.000 1.122 74 M CB -0.180 32.381 32.600 -0.066 0.000 1.365 74 M HN 0.291 nan 8.290 nan 0.000 0.411 75 A N 0.169 122.867 122.820 -0.203 0.000 1.902 75 A HA -0.217 4.092 4.320 -0.018 0.000 0.217 75 A C 2.017 179.405 177.584 -0.327 0.000 1.181 75 A CA 1.619 53.476 52.037 -0.299 0.000 0.623 75 A CB -0.737 17.954 19.000 -0.516 0.000 0.818 75 A HN 0.566 nan 8.150 nan 0.000 0.443 76 Q N -0.318 119.287 119.800 -0.324 0.000 2.084 76 Q HA -0.127 4.203 4.340 -0.018 0.000 0.202 76 Q C 2.468 178.336 176.000 -0.220 0.000 0.978 76 Q CA 1.712 57.317 55.803 -0.330 0.000 0.844 76 Q CB -0.244 28.241 28.738 -0.421 0.000 0.898 76 Q HN 0.648 nan 8.270 nan 0.000 0.426 77 S N 0.455 116.003 115.700 -0.253 0.000 2.356 77 S HA -0.141 4.319 4.470 -0.018 0.000 0.223 77 S C 1.982 176.543 174.600 -0.065 0.000 1.032 77 S CA 1.184 59.294 58.200 -0.150 0.000 1.005 77 S CB -0.664 62.445 63.200 -0.153 0.000 0.867 77 S HN 0.646 nan 8.310 nan 0.000 0.449 78 G N 1.173 109.912 108.800 -0.102 0.000 2.440 78 G HA2 -0.097 3.852 3.960 -0.018 0.000 0.218 78 G HA3 -0.097 3.852 3.960 -0.018 0.000 0.218 78 G C 1.443 176.278 174.900 -0.108 0.000 1.154 78 G CA 1.010 46.069 45.100 -0.068 0.000 0.767 78 G HN 0.569 nan 8.290 nan 0.000 0.552 79 G N 0.217 108.933 108.800 -0.140 0.000 2.422 79 G HA2 -0.183 3.766 3.960 -0.018 0.000 0.218 79 G HA3 -0.183 3.766 3.960 -0.018 0.000 0.218 79 G C 1.614 176.451 174.900 -0.105 0.000 1.146 79 G CA 0.832 45.840 45.100 -0.154 0.000 0.769 79 G HN 0.388 nan 8.290 nan 0.000 0.547 80 F N 0.668 120.508 119.950 -0.184 0.000 2.134 80 F HA -0.016 4.499 4.527 -0.019 0.000 0.299 80 F C 2.300 178.010 175.800 -0.150 0.000 1.097 80 F CA 1.282 59.190 58.000 -0.152 0.000 1.264 80 F CB -0.096 38.802 39.000 -0.169 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.952 122.231 121.223 0.094 0.000 1.994 81 L HA -0.072 4.257 4.340 -0.018 0.000 0.208 81 L C 2.474 179.115 176.870 -0.381 0.000 1.071 81 L CA 2.178 56.996 54.840 -0.036 0.000 0.745 81 L CB -1.544 40.514 42.059 -0.002 0.000 0.892 81 L HN 0.156 nan 8.230 nan 0.000 0.431 82 A N -0.803 121.634 122.820 -0.639 0.000 1.865 82 A HA -0.299 4.011 4.320 -0.018 0.000 0.217 82 A C 2.323 179.332 177.584 -0.958 0.000 1.191 82 A CA 2.134 53.270 52.037 -1.502 0.000 0.623 82 A CB -1.367 16.790 19.000 -1.405 0.000 0.826 82 A HN 0.567 nan 8.150 nan 0.000 0.444 83 F N 1.818 121.432 119.950 -0.560 0.000 2.069 83 F HA -0.214 4.304 4.527 -0.017 0.000 0.298 83 F C 2.803 178.492 175.800 -0.185 0.000 1.113 83 F CA 2.667 60.521 58.000 -0.243 0.000 1.214 83 F CB -0.623 38.206 39.000 -0.286 0.000 0.978 83 F HN 0.350 nan 8.300 nan 0.000 0.474 84 T N -2.936 111.456 114.554 -0.270 0.000 2.915 84 T HA -0.122 4.217 4.350 -0.018 0.000 0.269 84 T C 2.115 176.687 174.700 -0.215 0.000 1.071 84 T CA 1.310 63.263 62.100 -0.246 0.000 1.132 84 T CB -0.786 67.924 68.868 -0.264 0.000 0.878 84 T HN 0.232 nan 8.240 nan 0.000 0.479 85 S N 1.410 116.951 115.700 -0.266 0.000 2.399 85 S HA 0.136 4.595 4.470 -0.018 0.000 0.231 85 S C 1.842 176.320 174.600 -0.204 0.000 1.022 85 S CA 0.935 59.033 58.200 -0.169 0.000 0.983 85 S CB -0.386 62.739 63.200 -0.125 0.000 0.803 85 S HN 0.453 nan 8.310 nan 0.000 0.480 86 L N -1.383 119.608 121.223 -0.387 0.000 2.202 86 L HA 0.146 4.476 4.340 -0.018 0.000 0.205 86 L C 1.721 178.106 176.870 -0.809 0.000 1.083 86 L CA 0.610 55.065 54.840 -0.642 0.000 0.790 86 L CB -0.057 41.383 42.059 -1.031 0.000 0.942 86 L HN 0.412 nan 8.230 nan 0.000 0.452 87 W N -0.022 120.966 121.300 -0.519 0.000 2.714 87 W HA 0.404 5.054 4.660 -0.017 0.000 0.353 87 W C 1.002 177.353 176.519 -0.281 0.000 0.999 87 W CA 0.557 57.631 57.345 -0.452 0.000 1.629 87 W CB 0.042 29.057 29.460 -0.742 0.000 1.106 87 W HN 0.182 nan 8.180 nan 0.000 0.545 88 G N 1.934 110.699 108.800 -0.058 0.000 2.698 88 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.233 88 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.233 88 G C -0.864 174.121 174.900 0.142 0.000 1.352 88 G CA -0.452 44.688 45.100 0.066 0.000 0.879 88 G HN 0.064 nan 8.290 nan 0.000 0.567 89 F N 2.561 122.568 119.950 0.095 0.000 2.600 89 F HA 0.470 4.986 4.527 -0.018 0.000 0.345 89 F C 0.401 176.283 175.800 0.136 0.000 1.271 89 F CA -0.186 57.885 58.000 0.118 0.000 1.138 89 F CB 0.273 39.399 39.000 0.210 0.000 1.449 89 F HN 0.357 nan 8.300 nan 0.000 0.645 90 D N 7.299 127.648 120.400 -0.086 0.000 2.438 90 D HA 0.277 4.907 4.640 -0.018 0.000 0.257 90 D C -2.124 174.059 176.300 -0.195 0.000 1.148 90 D CA -2.133 51.829 54.000 -0.064 0.000 0.902 90 D CB 1.775 42.614 40.800 0.065 0.000 1.062 90 D HN 0.186 nan 8.370 nan 0.000 0.518 91 P HA -0.092 nan 4.420 nan 0.000 0.217 91 P C 1.116 178.278 177.300 -0.231 0.000 1.150 91 P CA 0.785 63.678 63.100 -0.346 0.000 0.832 91 P CB 0.603 32.139 31.700 -0.273 0.000 0.787 92 E N -0.452 119.658 120.200 -0.151 0.000 2.077 92 E HA -0.116 4.224 4.350 -0.018 0.000 0.193 92 E C 2.098 178.603 176.600 -0.160 0.000 0.989 92 E CA 1.055 57.380 56.400 -0.126 0.000 0.800 92 E CB -0.881 28.773 29.700 -0.077 0.000 0.746 92 E HN 0.350 nan 8.360 nan 0.000 0.452 93 I N 0.742 121.213 120.570 -0.165 0.000 2.500 93 I HA -0.125 4.034 4.170 -0.018 0.000 0.252 93 I C 2.315 178.261 176.117 -0.285 0.000 1.142 93 I CA 0.631 61.788 61.300 -0.238 0.000 1.451 93 I CB -0.309 37.465 38.000 -0.375 0.000 1.093 93 I HN -0.026 nan 8.210 nan 0.000 0.430 94 A N 2.202 124.805 122.820 -0.361 0.000 1.940 94 A HA -0.234 4.076 4.320 -0.018 0.000 0.219 94 A C 2.184 179.442 177.584 -0.543 0.000 1.176 94 A CA 1.863 53.384 52.037 -0.860 0.000 0.631 94 A CB -0.573 17.832 19.000 -0.991 0.000 0.814 94 A HN 0.552 nan 8.150 nan 0.000 0.446 95 K N -0.093 120.094 120.400 -0.356 0.000 2.555 95 K HA -0.029 4.280 4.320 -0.018 0.000 0.193 95 K C 1.055 177.524 176.600 -0.219 0.000 1.032 95 K CA 1.409 57.540 56.287 -0.260 0.000 1.004 95 K CB -0.460 31.926 32.500 -0.189 0.000 0.804 95 K HN 0.512 nan 8.250 nan 0.000 0.496 96 T N -2.522 111.889 114.554 -0.237 0.000 3.010 96 T HA 0.211 4.550 4.350 -0.018 0.000 0.257 96 T C 0.414 174.996 174.700 -0.195 0.000 1.020 96 T CA -0.521 61.468 62.100 -0.185 0.000 0.938 96 T CB 0.289 69.058 68.868 -0.166 0.000 1.049 96 T HN -0.100 nan 8.240 nan 0.000 0.522 97 K N 0.917 121.161 120.400 -0.260 0.000 2.281 97 K HA 0.749 5.058 4.320 -0.018 0.000 0.242 97 K C -1.121 175.313 176.600 -0.277 0.000 0.971 97 K CA -0.936 55.211 56.287 -0.234 0.000 0.834 97 K CB 2.671 35.042 32.500 -0.216 0.000 1.181 97 K HN 0.328 nan 8.250 nan 0.000 0.435 98 I N 0.093 120.499 120.570 -0.275 0.000 2.841 98 I HA 0.280 4.440 4.170 -0.018 0.000 0.298 98 I C -1.465 174.384 176.117 -0.446 0.000 1.304 98 I CA -0.945 60.121 61.300 -0.391 0.000 1.019 98 I CB 2.105 39.813 38.000 -0.487 0.000 1.282 98 I HN 0.187 nan 8.210 nan 0.000 0.432 99 V N 6.604 126.275 119.914 -0.405 0.000 2.547 99 V HA 0.508 4.618 4.120 -0.018 0.000 0.299 99 V C -1.077 174.821 176.094 -0.327 0.000 1.040 99 V CA -0.310 61.815 62.300 -0.291 0.000 0.913 99 V CB 1.633 33.358 31.823 -0.164 0.000 0.992 99 V HN 0.562 nan 8.190 nan 0.000 0.449 100 Y N 1.834 122.153 120.300 0.032 0.000 2.512 100 Y HA 0.590 5.130 4.550 -0.016 0.000 0.348 100 Y C -0.328 175.646 175.900 0.123 0.000 0.990 100 Y CA -0.997 57.169 58.100 0.109 0.000 1.033 100 Y CB 2.088 40.615 38.460 0.110 0.000 1.259 100 Y HN 0.479 nan 8.280 nan 0.000 0.461 101 F N 2.181 122.266 119.950 0.226 0.000 2.429 101 F HA 0.208 4.728 4.527 -0.013 0.000 0.348 101 F C 1.005 176.877 175.800 0.120 0.000 1.109 101 F CA 0.131 58.213 58.000 0.137 0.000 1.232 101 F CB 0.664 39.721 39.000 0.094 0.000 1.157 101 F HN 0.540 nan 8.300 nan 0.000 0.564 102 M N 0.208 119.983 119.600 0.291 0.000 2.858 102 M HA 0.108 4.578 4.480 -0.018 0.000 0.255 102 M C 0.236 176.632 176.300 0.159 0.000 1.336 102 M CA 0.594 56.006 55.300 0.187 0.000 1.220 102 M CB 0.511 33.199 32.600 0.147 0.000 1.252 102 M HN 0.714 nan 8.290 nan 0.000 0.538 103 T N -1.120 113.541 114.554 0.178 0.000 2.841 103 T HA 0.739 5.078 4.350 -0.018 0.000 0.296 103 T C -0.868 173.936 174.700 0.173 0.000 1.166 103 T CA -0.801 61.381 62.100 0.137 0.000 1.007 103 T CB 2.409 71.332 68.868 0.092 0.000 1.253 103 T HN 0.097 nan 8.240 nan 0.000 0.511 104 I N 1.114 121.755 120.570 0.119 0.000 2.610 104 I HA 0.463 4.622 4.170 -0.018 0.000 0.289 104 I C -1.403 174.749 176.117 0.059 0.000 1.163 104 I CA -0.739 60.631 61.300 0.116 0.000 1.044 104 I CB 2.180 40.245 38.000 0.108 0.000 1.251 104 I HN 0.712 nan 8.210 nan 0.000 0.424 105 D N 5.521 125.951 120.400 0.049 0.000 2.581 105 D HA 0.310 4.939 4.640 -0.018 0.000 0.232 105 D C -0.741 175.561 176.300 0.002 0.000 1.143 105 D CA -0.626 53.387 54.000 0.022 0.000 0.881 105 D CB 2.453 43.269 40.800 0.026 0.000 1.500 105 D HN 0.403 nan 8.370 nan 0.000 0.458 106 K N -0.147 120.244 120.400 -0.015 0.000 3.257 106 K HA -0.134 4.175 4.320 -0.018 0.000 0.270 106 K C -0.578 175.980 176.600 -0.070 0.000 0.984 106 K CA 0.084 56.351 56.287 -0.032 0.000 0.739 106 K CB -1.326 31.166 32.500 -0.013 0.000 1.351 106 K HN 0.161 nan 8.250 nan 0.000 0.463 107 V N 1.359 121.200 119.914 -0.123 0.000 2.465 107 V HA 0.227 4.336 4.120 -0.018 0.000 0.279 107 V C 0.479 176.355 176.094 -0.364 0.000 1.045 107 V CA -0.056 62.091 62.300 -0.254 0.000 0.938 107 V CB 1.401 33.035 31.823 -0.314 0.000 0.986 107 V HN 0.210 nan 8.190 nan 0.000 0.467 108 K N 4.867 125.030 120.400 -0.395 0.000 2.507 108 K HA 0.529 4.838 4.320 -0.018 0.000 0.251 108 K C -1.511 174.909 176.600 -0.302 0.000 0.943 108 K CA -0.372 55.733 56.287 -0.304 0.000 0.794 108 K CB 2.233 34.670 32.500 -0.105 0.000 1.188 108 K HN 0.490 nan 8.250 nan 0.000 0.428 109 F N 2.810 122.799 119.950 0.067 0.000 2.361 109 F HA 0.375 4.891 4.527 -0.019 0.000 0.364 109 F C 1.427 177.269 175.800 0.070 0.000 1.117 109 F CA -0.655 57.392 58.000 0.079 0.000 1.071 109 F CB 1.242 40.294 39.000 0.087 0.000 1.188 109 F HN 0.387 nan 8.300 nan 0.000 0.464 110 R N 2.526 123.164 120.500 0.230 0.000 2.146 110 R HA 0.368 4.697 4.340 -0.018 0.000 0.206 110 R C -0.066 176.316 176.300 0.137 0.000 1.049 110 R CA 0.627 56.816 56.100 0.148 0.000 1.029 110 R CB 0.575 30.935 30.300 0.099 0.000 0.949 110 R HN 0.469 nan 8.270 nan 0.000 0.471 111 I N 2.329 122.989 120.570 0.150 0.000 2.619 111 I HA 0.299 4.458 4.170 -0.018 0.000 0.292 111 I C -2.420 173.780 176.117 0.137 0.000 1.100 111 I CA -2.683 58.690 61.300 0.121 0.000 1.043 111 I CB 2.601 40.656 38.000 0.092 0.000 1.239 111 I HN -0.127 nan 8.210 nan 0.000 0.420 112 P HA 0.152 nan 4.420 nan 0.000 0.271 112 P C -0.771 176.618 177.300 0.148 0.000 1.218 112 P CA -0.146 63.038 63.100 0.139 0.000 0.780 112 P CB 1.342 33.122 31.700 0.133 0.000 0.901 113 V N 3.070 123.100 119.914 0.194 0.000 2.427 113 V HA 0.503 4.613 4.120 -0.018 0.000 0.286 113 V C 0.853 177.090 176.094 0.239 0.000 1.034 113 V CA -0.053 62.365 62.300 0.197 0.000 0.893 113 V CB 1.290 33.261 31.823 0.246 0.000 0.982 113 V HN 0.896 nan 8.190 nan 0.000 0.452 114 T N 3.063 117.701 114.554 0.140 0.000 2.865 114 T HA 0.633 4.973 4.350 -0.018 0.000 0.294 114 T C -3.141 171.552 174.700 -0.011 0.000 1.119 114 T CA -2.555 59.596 62.100 0.085 0.000 1.007 114 T CB 2.134 71.030 68.868 0.047 0.000 1.225 114 T HN 0.327 nan 8.240 nan 0.000 0.515 115 P HA 0.301 nan 4.420 nan 0.000 0.264 115 P C 1.116 178.388 177.300 -0.047 0.000 1.183 115 P CA 1.716 64.744 63.100 -0.119 0.000 0.763 115 P CB 0.141 31.750 31.700 -0.152 0.000 0.807 116 G N 1.783 110.568 108.800 -0.025 0.000 2.232 116 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.226 116 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.226 116 G C -0.067 174.815 174.900 -0.031 0.000 0.996 116 G CA -0.347 44.739 45.100 -0.023 0.000 0.626 116 G HN 0.501 nan 8.290 nan 0.000 0.509 117 D N 0.335 120.714 120.400 -0.035 0.000 2.304 117 D HA 0.488 5.118 4.640 -0.018 0.000 0.247 117 D C 0.659 176.914 176.300 -0.075 0.000 1.089 117 D CA -0.147 53.825 54.000 -0.048 0.000 0.910 117 D CB 0.968 41.748 40.800 -0.033 0.000 1.199 117 D HN 0.414 nan 8.370 nan 0.000 0.426 118 R N 2.521 122.962 120.500 -0.098 0.000 2.247 118 R HA 0.255 4.584 4.340 -0.018 0.000 0.329 118 R C -0.960 175.254 176.300 -0.144 0.000 1.014 118 R CA -0.796 55.222 56.100 -0.136 0.000 0.907 118 R CB 0.130 30.286 30.300 -0.240 0.000 1.146 118 R HN 0.191 nan 8.270 nan 0.000 0.499 119 L N 4.360 125.483 121.223 -0.168 0.000 2.363 119 L HA 0.194 4.524 4.340 -0.018 0.000 0.286 119 L C -0.289 176.346 176.870 -0.392 0.000 1.106 119 L CA 0.498 55.188 54.840 -0.249 0.000 0.859 119 L CB 0.708 42.579 42.059 -0.314 0.000 1.223 119 L HN 0.622 nan 8.230 nan 0.000 0.446 120 E N 4.665 124.731 120.200 -0.222 0.000 2.115 120 E HA 0.182 4.521 4.350 -0.018 0.000 0.282 120 E C -1.358 175.228 176.600 -0.024 0.000 0.987 120 E CA -0.552 55.768 56.400 -0.134 0.000 0.797 120 E CB 0.473 30.194 29.700 0.035 0.000 1.086 120 E HN 0.583 nan 8.360 nan 0.000 0.397 121 Y N 3.234 123.605 120.300 0.120 0.000 2.313 121 Y HA 0.232 4.771 4.550 -0.018 0.000 0.332 121 Y C 0.262 176.180 175.900 0.030 0.000 1.071 121 Y CA -0.709 57.461 58.100 0.116 0.000 1.169 121 Y CB 1.001 39.490 38.460 0.050 0.000 1.192 121 Y HN 0.430 nan 8.280 nan 0.000 0.487 122 H N 5.007 124.199 119.070 0.204 0.000 2.887 122 H HA 0.297 4.842 4.556 -0.018 0.000 0.300 122 H C -1.116 174.281 175.328 0.115 0.000 1.038 122 H CA -0.625 55.500 56.048 0.129 0.000 1.352 122 H CB 1.158 30.976 29.762 0.093 0.000 1.473 122 H HN 0.376 nan 8.280 nan 0.000 0.503 123 L N 3.087 124.411 121.223 0.169 0.000 2.346 123 L HA 0.357 4.686 4.340 -0.018 0.000 0.276 123 L C 0.397 177.339 176.870 0.118 0.000 1.006 123 L CA -0.572 54.345 54.840 0.129 0.000 0.817 123 L CB 2.006 44.116 42.059 0.086 0.000 1.272 123 L HN 0.564 nan 8.230 nan 0.000 0.421 124 E N 1.996 122.265 120.200 0.115 0.000 2.227 124 E HA 0.404 4.744 4.350 -0.018 0.000 0.268 124 E C -0.944 175.727 176.600 0.119 0.000 0.907 124 E CA -0.844 55.622 56.400 0.109 0.000 0.786 124 E CB 3.156 32.914 29.700 0.096 0.000 1.191 124 E HN 0.158 nan 8.360 nan 0.000 0.411 125 V N 3.914 123.907 119.914 0.132 0.000 2.405 125 V HA 0.053 4.163 4.120 -0.018 0.000 0.264 125 V C 1.354 177.513 176.094 0.108 0.000 1.048 125 V CA 0.176 62.571 62.300 0.158 0.000 0.966 125 V CB 0.144 32.081 31.823 0.190 0.000 1.015 125 V HN 0.608 nan 8.190 nan 0.000 0.477 126 L N 3.227 124.505 121.223 0.092 0.000 2.354 126 L HA 0.300 4.630 4.340 -0.018 0.000 0.212 126 L C 0.774 177.658 176.870 0.023 0.000 1.091 126 L CA 0.490 55.363 54.840 0.054 0.000 0.828 126 L CB 0.074 42.163 42.059 0.049 0.000 0.973 126 L HN 0.601 nan 8.230 nan 0.000 0.461 127 K N 0.138 120.546 120.400 0.013 0.000 2.592 127 K HA 0.305 4.615 4.320 -0.018 0.000 0.259 127 K C -1.470 175.045 176.600 -0.142 0.000 0.937 127 K CA -0.467 55.779 56.287 -0.069 0.000 0.874 127 K CB 0.842 33.305 32.500 -0.062 0.000 1.339 127 K HN 0.193 nan 8.250 nan 0.000 0.425 128 H N 0.796 119.612 119.070 -0.424 0.000 2.947 128 H HA 0.622 5.168 4.556 -0.018 0.000 0.354 128 H C -1.623 173.351 175.328 -0.590 0.000 1.085 128 H CA -0.830 54.742 56.048 -0.793 0.000 1.253 128 H CB 1.899 30.639 29.762 -1.704 0.000 1.757 128 H HN 0.517 nan 8.280 nan 0.000 0.523 129 K N 4.132 124.235 120.400 -0.495 0.000 2.668 129 K HA 0.465 4.774 4.320 -0.018 0.000 0.246 129 K C 0.530 177.028 176.600 -0.170 0.000 0.976 129 K CA 0.200 56.288 56.287 -0.332 0.000 0.902 129 K CB 1.012 33.376 32.500 -0.226 0.000 1.172 129 K HN 1.131 nan 8.250 nan 0.000 0.452 130 G N 3.569 112.310 108.800 -0.098 0.000 2.561 130 G HA2 -0.332 3.617 3.960 -0.018 0.000 0.289 130 G HA3 -0.332 3.617 3.960 -0.018 0.000 0.289 130 G C 0.599 175.608 174.900 0.183 0.000 1.169 130 G CA 0.396 45.511 45.100 0.025 0.000 0.980 130 G HN 0.526 nan 8.290 nan 0.000 0.550 131 M N 0.575 120.300 119.600 0.209 0.000 2.556 131 M HA 0.310 4.779 4.480 -0.018 0.000 0.245 131 M C 0.993 177.538 176.300 0.409 0.000 1.128 131 M CA 0.587 56.090 55.300 0.338 0.000 1.069 131 M CB -0.417 32.330 32.600 0.244 0.000 1.469 131 M HN 0.301 nan 8.290 nan 0.000 0.494 132 I N 0.270 120.986 120.570 0.243 0.000 2.312 132 I HA 0.134 4.293 4.170 -0.018 0.000 0.291 132 I C -1.102 175.080 176.117 0.108 0.000 1.031 132 I CA -0.282 61.131 61.300 0.189 0.000 1.293 132 I CB -0.083 37.955 38.000 0.062 0.000 1.403 132 I HN 0.180 nan 8.210 nan 0.000 0.484 133 W N 5.269 126.605 121.300 0.060 0.000 2.656 133 W HA 0.486 5.135 4.660 -0.018 0.000 0.327 133 W C 0.103 176.649 176.519 0.046 0.000 1.041 133 W CA -0.504 56.879 57.345 0.064 0.000 1.229 133 W CB 1.172 30.654 29.460 0.036 0.000 1.397 133 W HN 0.378 nan 8.180 nan 0.000 0.479 134 Q N 2.926 122.838 119.800 0.187 0.000 2.348 134 Q HA 0.596 4.926 4.340 -0.018 0.000 0.265 134 Q C -0.677 175.411 176.000 0.148 0.000 0.998 134 Q CA -0.582 55.299 55.803 0.131 0.000 0.831 134 Q CB 1.781 30.558 28.738 0.064 0.000 1.251 134 Q HN 0.506 nan 8.270 nan 0.000 0.456 135 V N -0.129 119.866 119.914 0.134 0.000 3.040 135 V HA 1.063 5.173 4.120 -0.018 0.000 0.312 135 V C -0.407 175.742 176.094 0.091 0.000 1.115 135 V CA -0.568 61.806 62.300 0.123 0.000 0.998 135 V CB 1.954 33.851 31.823 0.124 0.000 1.042 135 V HN 0.730 nan 8.190 nan 0.000 0.433 136 G N -0.624 108.229 108.800 0.088 0.000 2.704 136 G HA2 0.943 4.892 3.960 -0.018 0.000 0.293 136 G HA3 0.943 4.892 3.960 -0.018 0.000 0.293 136 G C -0.428 174.524 174.900 0.088 0.000 1.421 136 G CA 0.015 45.162 45.100 0.078 0.000 0.870 136 G HN 1.854 nan 8.290 nan 0.000 0.492 137 G N -1.111 107.742 108.800 0.088 0.000 2.399 137 G HA2 0.774 4.723 3.960 -0.018 0.000 0.256 137 G HA3 0.774 4.723 3.960 -0.018 0.000 0.256 137 G C -0.473 174.492 174.900 0.109 0.000 1.236 137 G CA 1.041 46.206 45.100 0.109 0.000 0.914 137 G HN 1.847 nan 8.290 nan 0.000 0.482 138 T N -2.555 112.087 114.554 0.146 0.000 2.841 138 T HA 0.866 5.205 4.350 -0.018 0.000 0.296 138 T C -0.571 174.265 174.700 0.226 0.000 1.166 138 T CA 0.170 62.351 62.100 0.135 0.000 1.007 138 T CB 1.706 70.604 68.868 0.049 0.000 1.253 138 T HN 2.160 nan 8.240 nan 0.000 0.511 139 A N 1.058 124.007 122.820 0.214 0.000 2.318 139 A HA 0.753 5.062 4.320 -0.018 0.000 0.317 139 A C -0.478 177.193 177.584 0.145 0.000 1.159 139 A CA -0.758 51.434 52.037 0.259 0.000 0.799 139 A CB 1.069 20.258 19.000 0.315 0.000 1.194 139 A HN 0.798 nan 8.150 nan 0.000 0.479 140 Q N 0.512 120.381 119.800 0.115 0.000 2.413 140 Q HA 0.701 5.030 4.340 -0.018 0.000 0.276 140 Q C -1.431 174.581 176.000 0.020 0.000 1.099 140 Q CA -0.942 54.888 55.803 0.044 0.000 0.814 140 Q CB 2.952 31.675 28.738 -0.026 0.000 1.379 140 Q HN 0.482 nan 8.270 nan 0.000 0.436 141 V N 1.634 121.552 119.914 0.006 0.000 2.569 141 V HA 0.135 4.244 4.120 -0.018 0.000 0.301 141 V C -0.549 175.535 176.094 -0.016 0.000 1.044 141 V CA -0.551 61.742 62.300 -0.013 0.000 0.874 141 V CB 1.612 33.436 31.823 0.000 0.000 1.002 141 V HN 0.963 nan 8.190 nan 0.000 0.424 142 D N 4.237 124.619 120.400 -0.032 0.000 2.686 142 D HA -0.169 4.460 4.640 -0.018 0.000 0.235 142 D C 1.315 177.603 176.300 -0.020 0.000 1.160 142 D CA 2.125 56.108 54.000 -0.029 0.000 0.645 142 D CB -0.981 39.804 40.800 -0.025 0.000 1.039 142 D HN 1.609 nan 8.370 nan 0.000 0.423 143 G N -0.430 108.359 108.800 -0.019 0.000 2.212 143 G HA2 -0.366 3.583 3.960 -0.018 0.000 0.266 143 G HA3 -0.366 3.583 3.960 -0.018 0.000 0.266 143 G C 0.321 175.201 174.900 -0.033 0.000 0.978 143 G CA 0.765 45.849 45.100 -0.025 0.000 0.632 143 G HN 0.632 nan 8.290 nan 0.000 0.537 144 K N 0.383 120.772 120.400 -0.019 0.000 2.159 144 K HA 0.591 4.900 4.320 -0.018 0.000 0.266 144 K C 0.161 176.759 176.600 -0.004 0.000 0.975 144 K CA -0.924 55.357 56.287 -0.011 0.000 0.865 144 K CB 2.798 35.301 32.500 0.005 0.000 1.087 144 K HN 0.006 nan 8.250 nan 0.000 0.446 145 V N 3.603 123.515 119.914 -0.004 0.000 2.450 145 V HA -0.055 4.055 4.120 -0.018 0.000 0.281 145 V C 1.271 177.398 176.094 0.056 0.000 1.019 145 V CA 0.109 62.418 62.300 0.015 0.000 1.062 145 V CB 0.652 32.480 31.823 0.008 0.000 0.979 145 V HN 0.769 nan 8.190 nan 0.000 0.477 146 V N 2.135 122.102 119.914 0.089 0.000 3.565 146 V HA 0.767 4.876 4.120 -0.018 0.000 0.260 146 V C 0.605 176.814 176.094 0.193 0.000 1.231 146 V CA 0.770 63.149 62.300 0.132 0.000 1.100 146 V CB 0.053 31.958 31.823 0.137 0.000 0.807 146 V HN 0.980 nan 8.190 nan 0.000 0.454 147 A N 0.487 123.411 122.820 0.175 0.000 2.597 147 A HA 0.785 5.095 4.320 -0.018 0.000 0.292 147 A C -1.241 176.407 177.584 0.106 0.000 1.057 147 A CA -0.505 51.641 52.037 0.182 0.000 0.674 147 A CB 1.298 20.499 19.000 0.336 0.000 1.278 147 A HN 0.589 nan 8.150 nan 0.000 0.416 148 E N -0.082 120.137 120.200 0.032 0.000 2.383 148 E HA 0.822 5.161 4.350 -0.018 0.000 0.275 148 E C -0.602 175.990 176.600 -0.013 0.000 0.918 148 E CA -0.825 55.590 56.400 0.025 0.000 0.764 148 E CB 2.281 31.986 29.700 0.010 0.000 1.252 148 E HN 1.931 nan 8.360 nan 0.000 0.449 149 A N 1.396 124.230 122.820 0.023 0.000 2.567 149 A HA 0.532 4.841 4.320 -0.018 0.000 0.291 149 A C -1.705 175.908 177.584 0.048 0.000 1.048 149 A CA -0.934 51.115 52.037 0.020 0.000 0.661 149 A CB 1.533 20.554 19.000 0.036 0.000 1.288 149 A HN 0.608 nan 8.150 nan 0.000 0.424 150 E N -0.218 120.013 120.200 0.050 0.000 2.317 150 E HA 0.711 5.051 4.350 -0.018 0.000 0.270 150 E C -1.415 175.237 176.600 0.086 0.000 0.885 150 E CA -0.793 55.645 56.400 0.063 0.000 0.760 150 E CB 2.660 32.390 29.700 0.050 0.000 1.227 150 E HN 0.996 nan 8.360 nan 0.000 0.434 151 L N -1.555 119.725 121.223 0.095 0.000 2.582 151 L HA 0.615 4.944 4.340 -0.018 0.000 0.257 151 L C -1.271 175.663 176.870 0.106 0.000 0.974 151 L CA -1.008 53.905 54.840 0.122 0.000 0.851 151 L CB 1.895 44.052 42.059 0.163 0.000 1.424 151 L HN 0.368 nan 8.230 nan 0.000 0.412 152 K N 1.605 122.079 120.400 0.122 0.000 2.323 152 K HA 0.919 5.228 4.320 -0.018 0.000 0.259 152 K C -1.093 175.583 176.600 0.126 0.000 0.947 152 K CA -0.318 56.041 56.287 0.121 0.000 0.819 152 K CB 1.870 34.435 32.500 0.107 0.000 1.109 152 K HN 1.007 nan 8.250 nan 0.000 0.429 153 A N 4.229 127.126 122.820 0.127 0.000 2.350 153 A HA 0.692 5.001 4.320 -0.018 0.000 0.318 153 A C -1.189 176.494 177.584 0.165 0.000 1.132 153 A CA -0.981 51.114 52.037 0.097 0.000 0.811 153 A CB 1.423 20.413 19.000 -0.016 0.000 1.313 153 A HN 0.840 nan 8.150 nan 0.000 0.454 154 M N 2.030 121.723 119.600 0.155 0.000 2.259 154 M HA 0.573 5.042 4.480 -0.018 0.000 0.304 154 M C -1.910 174.462 176.300 0.121 0.000 1.019 154 M CA -0.475 54.932 55.300 0.178 0.000 0.922 154 M CB 0.941 33.663 32.600 0.204 0.000 1.600 154 M HN 0.574 nan 8.290 nan 0.000 0.433 155 I N 4.953 125.611 120.570 0.146 0.000 2.281 155 I HA 0.426 4.585 4.170 -0.018 0.000 0.293 155 I C 0.196 176.375 176.117 0.103 0.000 1.085 155 I CA -0.351 61.010 61.300 0.101 0.000 1.257 155 I CB 0.737 38.861 38.000 0.207 0.000 1.430 155 I HN 0.823 nan 8.210 nan 0.000 0.489 156 A N 6.422 129.250 122.820 0.013 0.000 2.282 156 A HA 0.633 4.943 4.320 -0.018 0.000 0.324 156 A C -0.100 177.478 177.584 -0.009 0.000 1.119 156 A CA -0.671 51.395 52.037 0.049 0.000 0.880 156 A CB 0.883 19.968 19.000 0.141 0.000 1.294 156 A HN 0.529 nan 8.150 nan 0.000 0.493 157 E N -0.364 119.852 120.200 0.027 0.000 2.366 157 E HA 0.192 4.531 4.350 -0.018 0.000 0.266 157 E C 0.494 177.083 176.600 -0.018 0.000 1.051 157 E CA -0.170 56.226 56.400 -0.007 0.000 0.884 157 E CB 1.230 30.940 29.700 0.016 0.000 1.006 157 E HN 0.616 nan 8.360 nan 0.000 0.417 158 R N 0.923 121.388 120.500 -0.057 0.000 2.119 158 R HA -0.043 4.286 4.340 -0.018 0.000 0.222 158 R C 0.623 176.917 176.300 -0.010 0.000 1.088 158 R CA 1.071 57.138 56.100 -0.054 0.000 0.984 158 R CB 0.339 30.582 30.300 -0.095 0.000 0.884 158 R HN 0.477 nan 8.270 nan 0.000 0.447 159 E N 0.000 120.193 120.200 -0.012 0.000 2.725 159 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 159 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 159 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440