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 3f5o_1_D DATA FIRST_RESID 3 DATA SEQUENCE SMTQSLREVI KAMTKARNFE RVLGKITLVS AAPGKVICEM KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTMAL LCTERGAPGV SVDMNITYMS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHLG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 4 M N 3.566 123.164 119.600 -0.004 0.000 2.132 4 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 4 M C 1.603 177.900 176.300 -0.006 0.000 1.065 4 M CA 2.487 57.784 55.300 -0.005 0.000 1.122 4 M CB -0.635 31.962 32.600 -0.005 0.000 1.365 4 M HN 0.800 nan 8.290 nan 0.000 0.411 5 T N 0.257 114.807 114.554 -0.006 0.000 2.652 5 T HA -0.223 4.126 4.350 -0.000 0.000 0.267 5 T C 1.673 176.369 174.700 -0.006 0.000 1.039 5 T CA 1.736 63.832 62.100 -0.007 0.000 1.153 5 T CB -0.412 68.451 68.868 -0.007 0.000 0.863 5 T HN 0.403 nan 8.240 nan 0.000 0.428 6 Q N 1.290 121.087 119.800 -0.004 0.000 2.084 6 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 6 Q C 2.489 178.487 176.000 -0.003 0.000 0.978 6 Q CA 1.703 57.504 55.803 -0.004 0.000 0.844 6 Q CB -0.824 27.912 28.738 -0.003 0.000 0.898 6 Q HN 0.453 nan 8.270 nan 0.000 0.426 7 S N 0.081 115.779 115.700 -0.003 0.000 2.370 7 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 7 S C 1.659 176.257 174.600 -0.003 0.000 1.033 7 S CA 1.260 59.458 58.200 -0.003 0.000 1.011 7 S CB -0.416 62.783 63.200 -0.003 0.000 0.852 7 S HN 0.376 nan 8.310 nan 0.000 0.457 8 L N 1.670 122.890 121.223 -0.004 0.000 2.109 8 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 8 L C 2.284 179.152 176.870 -0.004 0.000 1.086 8 L CA 1.465 56.303 54.840 -0.004 0.000 0.760 8 L CB -0.503 41.552 42.059 -0.006 0.000 0.910 8 L HN 0.129 nan 8.230 nan 0.000 0.437 9 R N -0.417 120.080 120.500 -0.005 0.000 2.091 9 R HA -0.192 4.147 4.340 -0.000 0.000 0.238 9 R C 2.102 178.400 176.300 -0.003 0.000 1.136 9 R CA 1.852 57.950 56.100 -0.005 0.000 0.959 9 R CB -0.107 30.190 30.300 -0.005 0.000 0.856 9 R HN 0.487 nan 8.270 nan 0.000 0.437 10 E N -0.502 119.697 120.200 -0.003 0.000 2.077 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 10 E C 1.993 178.592 176.600 -0.001 0.000 0.989 10 E CA 1.550 57.949 56.400 -0.002 0.000 0.800 10 E CB 0.021 29.720 29.700 -0.001 0.000 0.746 10 E HN 0.134 nan 8.360 nan 0.000 0.452 11 V N 1.665 121.578 119.914 -0.001 0.000 2.252 11 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 11 V C 2.282 178.376 176.094 0.000 0.000 1.056 11 V CA 1.823 64.124 62.300 0.001 0.000 1.022 11 V CB -0.508 31.316 31.823 0.002 0.000 0.641 11 V HN 0.291 nan 8.190 nan 0.000 0.445 12 I N 0.392 120.961 120.570 -0.002 0.000 2.194 12 I HA -0.316 3.853 4.170 -0.000 0.000 0.246 12 I C 2.912 179.027 176.117 -0.004 0.000 1.093 12 I CA 2.259 63.556 61.300 -0.003 0.000 1.355 12 I CB -0.768 37.229 38.000 -0.005 0.000 1.046 12 I HN 0.416 nan 8.210 nan 0.000 0.413 13 K N 0.996 121.394 120.400 -0.003 0.000 2.063 13 K HA -0.106 4.213 4.320 -0.000 0.000 0.208 13 K C 2.284 178.882 176.600 -0.003 0.000 1.048 13 K CA 1.645 57.931 56.287 -0.003 0.000 0.928 13 K CB -1.383 31.116 32.500 -0.002 0.000 0.713 13 K HN 0.483 nan 8.250 nan 0.000 0.442 14 A N 0.346 123.165 122.820 -0.002 0.000 1.883 14 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 14 A C 2.497 180.080 177.584 -0.002 0.000 1.186 14 A CA 2.271 54.308 52.037 -0.001 0.000 0.624 14 A CB -0.436 18.564 19.000 0.002 0.000 0.822 14 A HN 0.516 nan 8.150 nan 0.000 0.444 15 M N -0.218 119.381 119.600 -0.002 0.000 2.108 15 M HA -0.167 4.312 4.480 -0.000 0.000 0.257 15 M C 2.150 178.442 176.300 -0.014 0.000 1.071 15 M CA 2.283 57.580 55.300 -0.006 0.000 1.093 15 M CB -0.975 31.621 32.600 -0.007 0.000 1.345 15 M HN 0.454 nan 8.290 nan 0.000 0.403 16 T N -0.460 114.086 114.554 -0.012 0.000 2.737 16 T HA -0.164 4.185 4.350 -0.000 0.000 0.269 16 T C 1.749 176.440 174.700 -0.016 0.000 1.040 16 T CA 1.687 63.778 62.100 -0.015 0.000 1.142 16 T CB -0.144 68.719 68.868 -0.009 0.000 0.861 16 T HN 0.302 nan 8.240 nan 0.000 0.456 17 K N 0.594 120.988 120.400 -0.010 0.000 2.404 17 K HA 0.574 4.894 4.320 -0.000 0.000 0.194 17 K C 0.822 177.418 176.600 -0.007 0.000 1.023 17 K CA 0.125 56.407 56.287 -0.009 0.000 1.094 17 K CB -0.021 32.477 32.500 -0.005 0.000 0.841 17 K HN 0.548 nan 8.250 nan 0.000 0.523 18 A N 1.050 123.865 122.820 -0.008 0.000 2.407 18 A HA 0.329 4.649 4.320 -0.000 0.000 0.248 18 A C 1.115 178.698 177.584 -0.001 0.000 1.082 18 A CA -0.159 51.877 52.037 -0.001 0.000 0.785 18 A CB 0.239 19.240 19.000 0.003 0.000 1.020 18 A HN 0.413 nan 8.150 nan 0.000 0.489 19 R N 0.390 120.895 120.500 0.009 0.000 2.210 19 R HA -0.022 4.317 4.340 -0.000 0.000 0.203 19 R C 0.576 176.895 176.300 0.030 0.000 1.010 19 R CA 0.855 56.964 56.100 0.014 0.000 1.008 19 R CB -0.157 30.152 30.300 0.015 0.000 0.923 19 R HN 0.942 nan 8.270 nan 0.000 0.469 20 N N -0.511 118.215 118.700 0.042 0.000 2.381 20 N HA -0.082 4.658 4.740 -0.000 0.000 0.289 20 N C 0.454 176.033 175.510 0.116 0.000 1.288 20 N CA -0.348 52.752 53.050 0.085 0.000 0.960 20 N CB -0.163 38.374 38.487 0.083 0.000 1.116 20 N HN -0.163 nan 8.380 nan 0.000 0.557 21 F N 0.060 120.009 119.950 -0.000 0.000 2.365 21 F HA 0.022 4.549 4.527 -0.001 0.000 0.300 21 F C 1.737 177.539 175.800 0.003 0.000 1.090 21 F CA 0.931 58.930 58.000 -0.001 0.000 1.408 21 F CB -0.124 38.874 39.000 -0.003 0.000 1.060 21 F HN 0.421 nan 8.300 nan 0.000 0.534 22 E N 0.668 120.901 120.200 0.056 0.000 2.265 22 E HA -0.246 4.103 4.350 -0.000 0.000 0.196 22 E C 2.191 178.740 176.600 -0.085 0.000 0.996 22 E CA 1.036 57.431 56.400 -0.009 0.000 0.832 22 E CB -0.615 29.102 29.700 0.029 0.000 0.756 22 E HN 0.613 nan 8.360 nan 0.000 0.491 23 R N 1.411 121.851 120.500 -0.100 0.000 2.159 23 R HA -0.096 4.243 4.340 -0.000 0.000 0.237 23 R C 2.188 178.397 176.300 -0.153 0.000 1.131 23 R CA 1.611 57.649 56.100 -0.103 0.000 0.982 23 R CB -1.047 29.203 30.300 -0.083 0.000 0.868 23 R HN 0.206 nan 8.270 nan 0.000 0.453 24 V N -0.936 118.803 119.914 -0.291 0.000 2.913 24 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 24 V C 1.604 177.629 176.094 -0.116 0.000 1.098 24 V CA 1.108 63.233 62.300 -0.292 0.000 1.121 24 V CB -0.398 31.070 31.823 -0.592 0.000 0.714 24 V HN 0.273 nan 8.190 nan 0.000 0.487 25 L N 1.167 122.331 121.223 -0.098 0.000 2.791 25 L HA 0.394 4.734 4.340 -0.000 0.000 0.239 25 L C 2.256 179.122 176.870 -0.007 0.000 1.203 25 L CA 0.473 55.292 54.840 -0.035 0.000 1.002 25 L CB -0.464 41.568 42.059 -0.045 0.000 1.295 25 L HN 0.436 nan 8.230 nan 0.000 0.504 26 G N 0.256 109.055 108.800 -0.002 0.000 2.479 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 26 G C 1.636 176.550 174.900 0.024 0.000 1.115 26 G CA 0.386 45.487 45.100 0.002 0.000 0.757 26 G HN 0.160 nan 8.290 nan 0.000 0.560 27 K N 0.358 120.800 120.400 0.069 0.000 2.418 27 K HA 0.154 4.474 4.320 -0.000 0.000 0.195 27 K C 1.439 178.056 176.600 0.029 0.000 1.035 27 K CA -0.283 56.051 56.287 0.079 0.000 1.003 27 K CB -0.216 32.408 32.500 0.207 0.000 0.793 27 K HN 0.652 nan 8.250 nan 0.000 0.494 28 I N 0.161 120.730 120.570 -0.000 0.000 2.882 28 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 28 I C 0.126 176.236 176.117 -0.012 0.000 1.139 28 I CA -0.313 60.973 61.300 -0.022 0.000 1.379 28 I CB 0.783 38.762 38.000 -0.035 0.000 1.410 28 I HN -0.084 nan 8.210 nan 0.000 0.594 29 T N 3.810 118.355 114.554 -0.014 0.000 2.893 29 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 29 T C -0.670 174.022 174.700 -0.014 0.000 1.028 29 T CA -0.860 61.233 62.100 -0.010 0.000 0.995 29 T CB 1.787 70.651 68.868 -0.007 0.000 1.051 29 T HN 0.678 nan 8.240 nan 0.000 0.470 30 L N 3.702 124.918 121.223 -0.012 0.000 2.276 30 L HA 0.530 4.869 4.340 -0.000 0.000 0.286 30 L C 0.672 177.534 176.870 -0.013 0.000 1.061 30 L CA -0.026 54.806 54.840 -0.014 0.000 0.807 30 L CB 0.980 43.032 42.059 -0.012 0.000 1.177 30 L HN 0.716 nan 8.230 nan 0.000 0.429 31 V N 2.399 122.303 119.914 -0.016 0.000 2.436 31 V HA 0.249 4.368 4.120 -0.000 0.000 0.240 31 V C 0.621 176.706 176.094 -0.015 0.000 1.040 31 V CA 1.133 63.424 62.300 -0.015 0.000 1.052 31 V CB 0.017 31.831 31.823 -0.016 0.000 0.707 31 V HN 0.907 nan 8.190 nan 0.000 0.469 32 S N -0.872 114.816 115.700 -0.021 0.000 2.550 32 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 32 S C -0.877 173.707 174.600 -0.027 0.000 1.145 32 S CA -0.157 58.030 58.200 -0.021 0.000 0.852 32 S CB 2.207 65.395 63.200 -0.021 0.000 1.119 32 S HN 0.700 nan 8.310 nan 0.000 0.465 33 A N 0.817 123.623 122.820 -0.022 0.000 2.356 33 A HA 1.006 5.326 4.320 -0.000 0.000 0.310 33 A C -0.217 177.356 177.584 -0.019 0.000 1.075 33 A CA -0.423 51.600 52.037 -0.023 0.000 0.746 33 A CB 1.150 20.140 19.000 -0.017 0.000 1.221 33 A HN 2.009 nan 8.150 nan 0.000 0.443 34 A N 2.625 125.433 122.820 -0.021 0.000 2.594 34 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 34 A C -3.167 174.412 177.584 -0.008 0.000 1.105 34 A CA -1.747 50.283 52.037 -0.012 0.000 0.694 34 A CB 0.929 19.924 19.000 -0.010 0.000 1.291 34 A HN 0.497 nan 8.150 nan 0.000 0.410 35 P HA 0.271 nan 4.420 nan 0.000 0.262 35 P C 0.956 178.264 177.300 0.012 0.000 1.199 35 P CA 2.255 65.359 63.100 0.006 0.000 0.763 35 P CB 0.421 32.127 31.700 0.010 0.000 0.790 36 G N 2.212 111.018 108.800 0.010 0.000 2.166 36 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.260 36 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.260 36 G C 0.113 175.015 174.900 0.002 0.000 0.986 36 G CA 0.382 45.495 45.100 0.022 0.000 0.683 36 G HN 0.679 nan 8.290 nan 0.000 0.527 37 K N -0.406 119.968 120.400 -0.042 0.000 2.581 37 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 37 K C -1.116 175.413 176.600 -0.119 0.000 0.966 37 K CA -0.725 55.476 56.287 -0.142 0.000 0.811 37 K CB 2.151 34.549 32.500 -0.170 0.000 1.223 37 K HN 0.106 nan 8.250 nan 0.000 0.438 38 V N 5.701 125.532 119.914 -0.138 0.000 2.656 38 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 38 V C -0.524 175.510 176.094 -0.100 0.000 1.051 38 V CA -0.792 61.455 62.300 -0.089 0.000 0.893 38 V CB 1.873 33.664 31.823 -0.053 0.000 0.999 38 V HN 0.673 nan 8.190 nan 0.000 0.426 39 I N 3.609 124.136 120.570 -0.071 0.000 2.418 39 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 39 I C -0.524 175.571 176.117 -0.037 0.000 1.008 39 I CA -0.161 61.106 61.300 -0.056 0.000 1.104 39 I CB 1.690 39.662 38.000 -0.047 0.000 1.264 39 I HN 0.526 nan 8.210 nan 0.000 0.438 40 C N 4.306 123.587 119.300 -0.033 0.000 2.719 40 C HA 0.603 5.062 4.460 -0.000 0.000 0.327 40 C C -0.058 174.916 174.990 -0.026 0.000 1.238 40 C CA -0.507 58.495 59.018 -0.027 0.000 1.727 40 C CB 2.170 29.893 27.740 -0.028 0.000 2.256 40 C HN 0.711 nan 8.230 nan 0.000 0.489 41 E N 0.656 120.841 120.200 -0.025 0.000 2.369 41 E HA 0.686 5.035 4.350 -0.000 0.000 0.270 41 E C -1.192 175.387 176.600 -0.035 0.000 0.909 41 E CA -0.512 55.873 56.400 -0.026 0.000 0.775 41 E CB 2.330 32.020 29.700 -0.017 0.000 1.270 41 E HN 0.581 nan 8.360 nan 0.000 0.445 42 M N 1.805 121.378 119.600 -0.045 0.000 2.413 42 M HA 0.310 4.790 4.480 -0.000 0.000 0.287 42 M C -1.909 174.362 176.300 -0.049 0.000 1.186 42 M CA -0.677 54.584 55.300 -0.065 0.000 0.927 42 M CB 2.142 34.657 32.600 -0.141 0.000 1.715 42 M HN 0.354 nan 8.290 nan 0.000 0.478 43 K N 3.304 123.696 120.400 -0.014 0.000 2.201 43 K HA 0.504 4.823 4.320 -0.000 0.000 0.278 43 K C -1.300 175.330 176.600 0.049 0.000 1.027 43 K CA -0.551 55.747 56.287 0.018 0.000 0.909 43 K CB 1.204 33.728 32.500 0.040 0.000 1.062 43 K HN 0.600 nan 8.250 nan 0.000 0.465 44 V N 5.035 124.981 119.914 0.054 0.000 2.446 44 V HA 0.052 4.172 4.120 -0.000 0.000 0.276 44 V C 0.219 176.443 176.094 0.217 0.000 1.030 44 V CA 0.297 62.680 62.300 0.138 0.000 1.033 44 V CB 0.352 32.222 31.823 0.079 0.000 0.993 44 V HN 0.841 nan 8.190 nan 0.000 0.477 45 E N 2.750 123.199 120.200 0.415 0.000 2.316 45 E HA 0.280 4.630 4.350 -0.000 0.000 0.258 45 E C 0.765 177.359 176.600 -0.009 0.000 0.952 45 E CA -0.735 55.730 56.400 0.108 0.000 0.818 45 E CB 1.852 31.550 29.700 -0.003 0.000 1.260 45 E HN 0.691 nan 8.360 nan 0.000 0.416 46 E N 1.312 121.480 120.200 -0.054 0.000 2.097 46 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 46 E C 1.547 178.086 176.600 -0.103 0.000 1.000 46 E CA 1.996 58.364 56.400 -0.052 0.000 0.804 46 E CB 0.040 29.712 29.700 -0.047 0.000 0.740 46 E HN 0.571 nan 8.360 nan 0.000 0.454 47 E N -0.927 119.130 120.200 -0.239 0.000 2.401 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 47 E C 1.128 177.585 176.600 -0.240 0.000 1.023 47 E CA 1.445 57.680 56.400 -0.275 0.000 0.859 47 E CB -0.344 29.133 29.700 -0.371 0.000 0.780 47 E HN 0.591 nan 8.360 nan 0.000 0.523 48 H N 0.587 119.657 119.070 -0.000 0.000 2.575 48 H HA 0.105 4.660 4.556 -0.000 0.000 0.267 48 H C 0.571 175.935 175.328 0.061 0.000 0.966 48 H CA 0.514 56.572 56.048 0.015 0.000 1.165 48 H CB 0.664 30.435 29.762 0.016 0.000 1.433 48 H HN 0.196 nan 8.280 nan 0.000 0.544 49 T N -0.257 114.381 114.554 0.141 0.000 2.902 49 T HA 0.227 4.577 4.350 -0.000 0.000 0.280 49 T C 0.556 175.355 174.700 0.165 0.000 0.992 49 T CA -1.086 61.094 62.100 0.133 0.000 1.015 49 T CB 1.866 70.781 68.868 0.078 0.000 1.044 49 T HN 0.278 nan 8.240 nan 0.000 0.520 50 N N 0.448 119.228 118.700 0.133 0.000 2.495 50 N HA 0.493 5.233 4.740 -0.000 0.000 0.294 50 N C 1.359 176.902 175.510 0.055 0.000 1.276 50 N CA -0.474 52.646 53.050 0.117 0.000 0.973 50 N CB -0.255 38.179 38.487 -0.088 0.000 1.143 50 N HN 0.720 nan 8.380 nan 0.000 0.589 51 A N -0.641 122.196 122.820 0.028 0.000 2.121 51 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 51 A C 1.660 179.244 177.584 0.002 0.000 1.154 51 A CA 1.135 53.182 52.037 0.016 0.000 0.679 51 A CB -1.154 17.852 19.000 0.010 0.000 0.795 51 A HN 0.717 nan 8.150 nan 0.000 0.458 52 I N -5.064 115.500 120.570 -0.011 0.000 3.904 52 I HA 0.497 4.667 4.170 -0.000 0.000 0.333 52 I C 1.037 177.153 176.117 -0.003 0.000 1.361 52 I CA 0.432 61.725 61.300 -0.012 0.000 1.116 52 I CB -0.215 37.770 38.000 -0.026 0.000 1.028 52 I HN 0.251 nan 8.210 nan 0.000 0.398 53 G N 2.182 110.987 108.800 0.009 0.000 2.153 53 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 53 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 53 G C 0.247 175.161 174.900 0.024 0.000 0.994 53 G CA 0.639 45.750 45.100 0.018 0.000 0.698 53 G HN 0.781 nan 8.290 nan 0.000 0.521 54 T N -2.619 111.946 114.554 0.018 0.000 2.938 54 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 54 T C 0.346 175.075 174.700 0.048 0.000 1.028 54 T CA -0.660 61.455 62.100 0.024 0.000 1.005 54 T CB 2.170 71.040 68.868 0.004 0.000 1.157 54 T HN 1.114 nan 8.240 nan 0.000 0.550 55 L N 2.163 123.423 121.223 0.061 0.000 2.559 55 L HA 0.197 4.537 4.340 -0.000 0.000 0.274 55 L C 0.281 177.213 176.870 0.102 0.000 1.205 55 L CA 0.323 55.222 54.840 0.098 0.000 0.907 55 L CB -0.738 41.370 42.059 0.082 0.000 1.153 55 L HN 0.888 nan 8.230 nan 0.000 0.490 56 H N 3.412 122.514 119.070 0.054 0.000 2.803 56 H HA 0.258 4.813 4.556 -0.000 0.000 0.330 56 H C 1.302 176.655 175.328 0.041 0.000 1.057 56 H CA 0.701 56.767 56.048 0.031 0.000 1.458 56 H CB 1.287 31.078 29.762 0.049 0.000 1.470 56 H HN 0.856 nan 8.280 nan 0.000 0.560 57 G N 2.943 111.710 108.800 -0.055 0.000 2.450 57 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 57 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 57 G C 1.634 176.722 174.900 0.313 0.000 1.130 57 G CA 0.568 45.672 45.100 0.007 0.000 0.760 57 G HN 0.763 nan 8.290 nan 0.000 0.557 58 G N 0.371 109.499 108.800 0.545 0.000 2.448 58 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 58 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 58 G C 1.645 176.686 174.900 0.236 0.000 1.135 58 G CA 0.806 46.108 45.100 0.337 0.000 0.784 58 G HN 0.380 nan 8.290 nan 0.000 0.543 59 L N 1.001 122.361 121.223 0.228 0.000 2.072 59 L HA 0.075 4.414 4.340 -0.000 0.000 0.205 59 L C 2.846 179.795 176.870 0.131 0.000 1.079 59 L CA 2.166 57.092 54.840 0.143 0.000 0.752 59 L CB -0.949 41.185 42.059 0.124 0.000 0.906 59 L HN 0.134 nan 8.230 nan 0.000 0.436 60 T N 0.018 114.681 114.554 0.183 0.000 2.684 60 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 60 T C 1.913 176.678 174.700 0.108 0.000 1.036 60 T CA 1.501 63.694 62.100 0.155 0.000 1.148 60 T CB -0.546 68.492 68.868 0.282 0.000 0.863 60 T HN 0.528 nan 8.240 nan 0.000 0.436 61 A N 1.182 124.097 122.820 0.158 0.000 1.908 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 61 A C 2.566 180.179 177.584 0.049 0.000 1.181 61 A CA 2.173 54.263 52.037 0.089 0.000 0.627 61 A CB -1.234 17.842 19.000 0.127 0.000 0.818 61 A HN 0.489 nan 8.150 nan 0.000 0.445 62 T N 0.345 114.959 114.554 0.100 0.000 2.777 62 T HA -0.058 4.291 4.350 -0.000 0.000 0.266 62 T C 1.812 176.539 174.700 0.047 0.000 1.040 62 T CA 1.356 63.521 62.100 0.108 0.000 1.141 62 T CB -0.364 68.613 68.868 0.182 0.000 0.868 62 T HN 0.354 nan 8.240 nan 0.000 0.444 63 L N 0.663 121.903 121.223 0.028 0.000 2.012 63 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 63 L C 2.675 179.544 176.870 -0.003 0.000 1.073 63 L CA 1.046 55.887 54.840 0.002 0.000 0.748 63 L CB -0.702 41.352 42.059 -0.009 0.000 0.891 63 L HN 0.135 nan 8.230 nan 0.000 0.431 64 V N -0.227 119.677 119.914 -0.016 0.000 2.287 64 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 64 V C 2.304 178.368 176.094 -0.050 0.000 1.053 64 V CA 2.140 64.420 62.300 -0.035 0.000 1.027 64 V CB -0.521 31.261 31.823 -0.068 0.000 0.646 64 V HN 0.527 nan 8.190 nan 0.000 0.447 65 D N 0.150 120.481 120.400 -0.116 0.000 2.087 65 D HA -0.179 4.461 4.640 -0.000 0.000 0.192 65 D C 2.048 178.379 176.300 0.051 0.000 0.993 65 D CA 1.932 55.841 54.000 -0.152 0.000 0.828 65 D CB -0.354 40.374 40.800 -0.121 0.000 0.968 65 D HN 0.536 nan 8.370 nan 0.000 0.448 66 N N -0.441 118.286 118.700 0.044 0.000 2.142 66 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 66 N C 1.853 177.392 175.510 0.049 0.000 1.023 66 N CA 0.552 53.636 53.050 0.056 0.000 0.852 66 N CB 0.214 38.725 38.487 0.040 0.000 0.998 66 N HN 0.196 nan 8.380 nan 0.000 0.424 67 I N 1.166 121.756 120.570 0.034 0.000 2.353 67 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 67 I C 2.677 178.817 176.117 0.037 0.000 1.119 67 I CA 1.057 62.370 61.300 0.021 0.000 1.417 67 I CB -1.584 36.417 38.000 0.001 0.000 1.078 67 I HN 0.131 nan 8.210 nan 0.000 0.421 68 S N 0.239 115.986 115.700 0.078 0.000 2.382 68 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 68 S C 2.007 176.658 174.600 0.086 0.000 1.027 68 S CA 1.693 59.957 58.200 0.107 0.000 0.991 68 S CB -1.094 62.232 63.200 0.209 0.000 0.823 68 S HN 0.407 nan 8.310 nan 0.000 0.469 69 T N 2.741 117.359 114.554 0.107 0.000 2.746 69 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 69 T C 1.835 176.553 174.700 0.029 0.000 1.039 69 T CA 1.770 63.908 62.100 0.063 0.000 1.142 69 T CB -0.484 68.437 68.868 0.089 0.000 0.866 69 T HN 0.395 nan 8.240 nan 0.000 0.444 70 M N 0.976 120.593 119.600 0.028 0.000 2.108 70 M HA -0.097 4.382 4.480 -0.000 0.000 0.261 70 M C 2.793 179.094 176.300 0.001 0.000 1.066 70 M CA 1.658 56.964 55.300 0.010 0.000 1.107 70 M CB -0.484 32.119 32.600 0.005 0.000 1.356 70 M HN 0.313 nan 8.290 nan 0.000 0.406 71 A N 0.279 123.101 122.820 0.002 0.000 1.933 71 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 71 A C 2.103 179.686 177.584 -0.001 0.000 1.175 71 A CA 1.303 53.337 52.037 -0.006 0.000 0.628 71 A CB -0.831 18.165 19.000 -0.007 0.000 0.814 71 A HN 0.456 nan 8.150 nan 0.000 0.444 72 L N -0.681 120.541 121.223 -0.002 0.000 2.093 72 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 72 L C 2.368 179.230 176.870 -0.012 0.000 1.085 72 L CA 0.785 55.617 54.840 -0.013 0.000 0.755 72 L CB -0.422 41.618 42.059 -0.032 0.000 0.904 72 L HN 0.369 nan 8.230 nan 0.000 0.435 73 L N -1.087 120.131 121.223 -0.008 0.000 2.265 73 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 73 L C 1.510 178.376 176.870 -0.007 0.000 1.117 73 L CA 0.490 55.325 54.840 -0.007 0.000 0.782 73 L CB -0.440 41.618 42.059 -0.003 0.000 0.914 73 L HN 0.366 nan 8.230 nan 0.000 0.441 74 C N 0.404 119.700 119.300 -0.006 0.000 2.294 74 C HA 0.216 4.676 4.460 -0.000 0.000 0.348 74 C C 1.261 176.249 174.990 -0.003 0.000 1.355 74 C CA -0.460 58.554 59.018 -0.006 0.000 1.774 74 C CB -1.749 25.985 27.740 -0.009 0.000 2.259 74 C HN 0.452 nan 8.230 nan 0.000 0.570 75 T N -4.043 110.509 114.554 -0.004 0.000 2.926 75 T HA 0.293 4.643 4.350 -0.000 0.000 0.289 75 T C 0.789 175.487 174.700 -0.004 0.000 1.054 75 T CA -0.102 61.997 62.100 -0.001 0.000 1.015 75 T CB 1.599 70.467 68.868 -0.001 0.000 1.167 75 T HN 0.079 nan 8.240 nan 0.000 0.526 76 E N 0.267 120.465 120.200 -0.002 0.000 2.049 76 E HA -0.212 4.137 4.350 -0.000 0.000 0.198 76 E C 2.228 178.823 176.600 -0.007 0.000 1.007 76 E CA 1.977 58.375 56.400 -0.003 0.000 0.809 76 E CB -0.477 29.222 29.700 -0.001 0.000 0.749 76 E HN 0.709 nan 8.360 nan 0.000 0.450 77 R N -0.737 119.757 120.500 -0.010 0.000 2.081 77 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 77 R C 2.098 178.387 176.300 -0.019 0.000 1.131 77 R CA 1.574 57.664 56.100 -0.017 0.000 0.960 77 R CB -0.596 29.690 30.300 -0.023 0.000 0.856 77 R HN 0.541 nan 8.270 nan 0.000 0.436 78 G N -0.790 108.000 108.800 -0.017 0.000 2.155 78 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 78 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 78 G C -0.000 174.887 174.900 -0.021 0.000 0.983 78 G CA 0.385 45.475 45.100 -0.016 0.000 0.676 78 G HN 0.682 nan 8.290 nan 0.000 0.528 79 A N 0.536 123.337 122.820 -0.032 0.000 2.366 79 A HA 0.726 5.045 4.320 -0.000 0.000 0.272 79 A C -0.048 177.510 177.584 -0.043 0.000 1.135 79 A CA -0.621 51.392 52.037 -0.040 0.000 0.804 79 A CB 0.871 19.837 19.000 -0.057 0.000 1.064 79 A HN 0.140 nan 8.150 nan 0.000 0.499 80 P HA 0.070 nan 4.420 nan 0.000 0.225 80 P C 1.010 178.283 177.300 -0.045 0.000 1.156 80 P CA 1.289 64.373 63.100 -0.027 0.000 0.787 80 P CB -0.110 31.586 31.700 -0.005 0.000 0.802 81 G N 0.137 108.905 108.800 -0.054 0.000 2.749 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.242 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.242 81 G C -0.365 174.524 174.900 -0.018 0.000 1.364 81 G CA 0.030 45.092 45.100 -0.062 0.000 0.888 81 G HN 0.518 nan 8.290 nan 0.000 0.566 82 V N -3.553 116.364 119.914 0.005 0.000 2.735 82 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 82 V C 0.443 176.556 176.094 0.032 0.000 1.061 82 V CA -0.028 62.295 62.300 0.038 0.000 0.913 82 V CB 1.666 33.525 31.823 0.059 0.000 1.005 82 V HN 1.575 nan 8.190 nan 0.000 0.428 83 S N 2.758 118.509 115.700 0.084 0.000 2.537 83 S HA 0.326 4.796 4.470 -0.000 0.000 0.286 83 S C 0.828 175.473 174.600 0.075 0.000 1.299 83 S CA -0.146 58.144 58.200 0.150 0.000 1.067 83 S CB 1.398 64.777 63.200 0.298 0.000 0.864 83 S HN 0.785 nan 8.310 nan 0.000 0.494 84 V N 1.757 121.702 119.914 0.050 0.000 2.743 84 V HA 0.227 4.347 4.120 -0.000 0.000 0.237 84 V C 0.351 176.477 176.094 0.052 0.000 1.113 84 V CA 0.771 63.086 62.300 0.025 0.000 1.141 84 V CB 0.060 31.878 31.823 -0.010 0.000 0.873 84 V HN 0.711 nan 8.190 nan 0.000 0.486 85 D N -0.092 120.361 120.400 0.089 0.000 2.934 85 D HA 0.545 5.185 4.640 -0.000 0.000 0.230 85 D C -1.203 175.193 176.300 0.160 0.000 1.204 85 D CA -0.138 53.921 54.000 0.098 0.000 0.873 85 D CB 2.842 43.692 40.800 0.084 0.000 1.645 85 D HN 0.099 nan 8.370 nan 0.000 0.502 86 M N 2.284 121.946 119.600 0.103 0.000 2.446 86 M HA 0.354 4.834 4.480 -0.000 0.000 0.294 86 M C -1.987 174.335 176.300 0.036 0.000 1.158 86 M CA -0.530 54.811 55.300 0.068 0.000 0.899 86 M CB 2.323 34.886 32.600 -0.061 0.000 1.687 86 M HN 0.360 nan 8.290 nan 0.000 0.455 87 N N 3.390 122.105 118.700 0.025 0.000 2.229 87 N HA 0.805 5.545 4.740 -0.000 0.000 0.298 87 N C -1.931 173.555 175.510 -0.041 0.000 1.114 87 N CA -0.659 52.396 53.050 0.009 0.000 0.776 87 N CB 1.794 40.294 38.487 0.022 0.000 1.501 87 N HN 0.536 nan 8.380 nan 0.000 0.474 88 I N -0.037 120.484 120.570 -0.081 0.000 2.656 88 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 88 I C -0.791 175.138 176.117 -0.312 0.000 1.144 88 I CA -0.371 60.777 61.300 -0.254 0.000 1.038 88 I CB 2.618 40.382 38.000 -0.394 0.000 1.244 88 I HN 0.543 nan 8.210 nan 0.000 0.420 89 T N 4.390 118.735 114.554 -0.348 0.000 2.807 89 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 89 T C -1.139 173.367 174.700 -0.323 0.000 0.993 89 T CA -0.456 61.516 62.100 -0.214 0.000 0.970 89 T CB 0.590 69.410 68.868 -0.079 0.000 0.950 89 T HN 0.187 nan 8.240 nan 0.000 0.441 90 Y N 2.736 123.040 120.300 0.007 0.000 2.417 90 Y HA 0.356 4.906 4.550 -0.000 0.000 0.336 90 Y C 0.968 176.869 175.900 0.003 0.000 0.961 90 Y CA -0.833 57.269 58.100 0.004 0.000 1.215 90 Y CB 1.094 39.553 38.460 -0.000 0.000 1.120 90 Y HN 0.576 nan 8.280 nan 0.000 0.499 91 M N 0.201 119.862 119.600 0.103 0.000 2.552 91 M HA 0.157 4.637 4.480 -0.000 0.000 0.264 91 M C -0.028 176.308 176.300 0.060 0.000 1.159 91 M CA 0.757 56.094 55.300 0.062 0.000 1.176 91 M CB 0.546 33.163 32.600 0.028 0.000 1.327 91 M HN 0.334 nan 8.290 nan 0.000 0.481 92 S N -0.333 115.408 115.700 0.068 0.000 2.541 92 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 92 S C -2.681 171.955 174.600 0.060 0.000 1.133 92 S CA -1.183 57.048 58.200 0.051 0.000 0.876 92 S CB 1.822 65.043 63.200 0.035 0.000 1.105 92 S HN -0.082 nan 8.310 nan 0.000 0.470 93 P HA 0.483 nan 4.420 nan 0.000 0.274 93 P C -1.437 175.885 177.300 0.037 0.000 1.231 93 P CA -0.480 62.642 63.100 0.038 0.000 0.790 93 P CB 0.476 32.187 31.700 0.018 0.000 0.951 94 A N 2.695 125.540 122.820 0.041 0.000 2.273 94 A HA 0.442 4.762 4.320 -0.000 0.000 0.315 94 A C 0.050 177.655 177.584 0.034 0.000 1.256 94 A CA -0.637 51.422 52.037 0.036 0.000 0.851 94 A CB 0.298 19.321 19.000 0.038 0.000 1.172 94 A HN 0.405 nan 8.150 nan 0.000 0.508 95 K N 1.552 121.969 120.400 0.028 0.000 2.098 95 K HA 0.364 4.684 4.320 -0.000 0.000 0.257 95 K C 0.005 176.626 176.600 0.036 0.000 0.999 95 K CA -0.553 55.751 56.287 0.028 0.000 0.924 95 K CB 1.034 33.546 32.500 0.021 0.000 1.028 95 K HN 0.705 nan 8.250 nan 0.000 0.466 96 L N 1.918 123.163 121.223 0.038 0.000 2.578 96 L HA -0.115 4.225 4.340 -0.000 0.000 0.279 96 L C 0.964 177.856 176.870 0.037 0.000 1.227 96 L CA 1.579 56.446 54.840 0.044 0.000 0.900 96 L CB -0.189 41.891 42.059 0.034 0.000 1.144 96 L HN 1.081 nan 8.230 nan 0.000 0.496 97 G N 3.050 111.876 108.800 0.044 0.000 2.176 97 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.253 97 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.253 97 G C 0.289 175.206 174.900 0.028 0.000 0.979 97 G CA 0.361 45.481 45.100 0.034 0.000 0.641 97 G HN 0.705 nan 8.290 nan 0.000 0.530 98 E N 0.902 121.119 120.200 0.028 0.000 2.313 98 E HA 0.402 4.752 4.350 -0.000 0.000 0.276 98 E C -0.772 175.837 176.600 0.015 0.000 1.031 98 E CA -0.602 55.810 56.400 0.019 0.000 0.857 98 E CB 0.513 30.225 29.700 0.019 0.000 1.040 98 E HN 0.113 nan 8.360 nan 0.000 0.408 99 D N 4.037 124.442 120.400 0.009 0.000 2.225 99 D HA 0.271 4.910 4.640 -0.000 0.000 0.248 99 D C -0.456 175.842 176.300 -0.003 0.000 1.096 99 D CA -0.361 53.641 54.000 0.002 0.000 0.863 99 D CB 0.615 41.417 40.800 0.003 0.000 1.156 99 D HN 0.481 nan 8.370 nan 0.000 0.450 100 I N 0.023 120.585 120.570 -0.013 0.000 2.740 100 I HA 0.638 4.808 4.170 -0.000 0.000 0.303 100 I C -1.174 174.932 176.117 -0.018 0.000 1.044 100 I CA -0.959 60.333 61.300 -0.014 0.000 1.064 100 I CB 2.193 40.181 38.000 -0.020 0.000 1.249 100 I HN -0.015 nan 8.210 nan 0.000 0.433 101 V N 5.406 125.312 119.914 -0.012 0.000 2.495 101 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 101 V C -0.307 175.778 176.094 -0.014 0.000 1.031 101 V CA -0.386 61.907 62.300 -0.013 0.000 0.871 101 V CB 1.602 33.421 31.823 -0.006 0.000 0.988 101 V HN 0.535 nan 8.190 nan 0.000 0.432 102 I N 3.474 124.032 120.570 -0.020 0.000 2.382 102 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 102 I C 0.140 176.242 176.117 -0.025 0.000 1.007 102 I CA 0.126 61.414 61.300 -0.020 0.000 1.142 102 I CB 1.789 39.775 38.000 -0.025 0.000 1.289 102 I HN 0.522 nan 8.210 nan 0.000 0.453 103 T N 5.466 120.008 114.554 -0.019 0.000 2.791 103 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 103 T C -0.201 174.468 174.700 -0.051 0.000 0.999 103 T CA -0.616 61.454 62.100 -0.050 0.000 0.952 103 T CB 1.335 70.192 68.868 -0.018 0.000 0.938 103 T HN 0.608 nan 8.240 nan 0.000 0.444 104 A N 3.565 126.315 122.820 -0.117 0.000 2.318 104 A HA 0.756 5.076 4.320 -0.000 0.000 0.324 104 A C -0.981 176.494 177.584 -0.181 0.000 1.170 104 A CA -0.672 51.326 52.037 -0.064 0.000 0.810 104 A CB 0.547 19.536 19.000 -0.018 0.000 1.198 104 A HN 0.946 nan 8.150 nan 0.000 0.484 105 H N 0.199 119.287 119.070 0.029 0.000 2.600 105 H HA 0.462 5.018 4.556 -0.000 0.000 0.357 105 H C -0.608 174.743 175.328 0.038 0.000 1.106 105 H CA -0.555 55.510 56.048 0.028 0.000 1.193 105 H CB 1.927 31.703 29.762 0.024 0.000 1.594 105 H HN 0.413 nan 8.280 nan 0.000 0.526 106 V N 5.218 125.223 119.914 0.151 0.000 2.470 106 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 106 V C 1.152 177.323 176.094 0.128 0.000 1.040 106 V CA 0.246 62.616 62.300 0.117 0.000 1.008 106 V CB 0.289 32.156 31.823 0.073 0.000 0.990 106 V HN 0.758 nan 8.190 nan 0.000 0.477 107 L N 3.281 124.583 121.223 0.132 0.000 2.202 107 L HA 0.219 4.558 4.340 -0.000 0.000 0.205 107 L C 0.899 177.820 176.870 0.084 0.000 1.083 107 L CA 0.755 55.650 54.840 0.092 0.000 0.790 107 L CB 0.004 42.112 42.059 0.082 0.000 0.942 107 L HN 0.654 nan 8.230 nan 0.000 0.452 108 K N 0.027 120.522 120.400 0.159 0.000 2.569 108 K HA 0.299 4.619 4.320 -0.000 0.000 0.259 108 K C -1.724 175.017 176.600 0.235 0.000 0.932 108 K CA -0.416 55.973 56.287 0.170 0.000 0.833 108 K CB 1.481 34.052 32.500 0.117 0.000 1.340 108 K HN -0.075 nan 8.250 nan 0.000 0.429 109 Q N 2.202 122.085 119.800 0.138 0.000 2.330 109 Q HA 0.592 4.932 4.340 -0.000 0.000 0.269 109 Q C -0.351 175.697 176.000 0.081 0.000 1.022 109 Q CA -1.203 54.652 55.803 0.086 0.000 0.796 109 Q CB 2.290 31.049 28.738 0.035 0.000 1.271 109 Q HN 0.780 nan 8.270 nan 0.000 0.450 110 G N 0.160 109.002 108.800 0.069 0.000 3.075 110 G HA2 0.193 4.153 3.960 -0.000 0.000 0.253 110 G HA3 0.193 4.153 3.960 -0.000 0.000 0.253 110 G C 0.392 175.294 174.900 0.003 0.000 1.353 110 G CA -0.425 44.710 45.100 0.057 0.000 1.051 110 G HN 0.342 nan 8.290 nan 0.000 0.553 111 K N -1.351 119.051 120.400 0.003 0.000 2.032 111 K HA -0.107 4.212 4.320 -0.000 0.000 0.209 111 K C 2.439 179.001 176.600 -0.064 0.000 1.048 111 K CA 2.831 59.104 56.287 -0.022 0.000 0.927 111 K CB -0.969 31.527 32.500 -0.006 0.000 0.712 111 K HN 0.929 nan 8.250 nan 0.000 0.441 112 T N -3.104 111.409 114.554 -0.069 0.000 3.004 112 T HA 0.402 4.752 4.350 -0.000 0.000 0.266 112 T C 0.421 175.004 174.700 -0.196 0.000 0.986 112 T CA -0.451 61.555 62.100 -0.156 0.000 0.902 112 T CB 0.026 68.853 68.868 -0.068 0.000 1.118 112 T HN 0.215 nan 8.240 nan 0.000 0.522 113 L N 1.280 122.417 121.223 -0.144 0.000 2.388 113 L HA 0.871 5.211 4.340 -0.000 0.000 0.264 113 L C -0.736 175.931 176.870 -0.339 0.000 0.998 113 L CA -1.379 53.295 54.840 -0.276 0.000 0.817 113 L CB 2.234 44.103 42.059 -0.317 0.000 1.338 113 L HN 0.198 nan 8.230 nan 0.000 0.414 114 A N 1.957 124.487 122.820 -0.482 0.000 2.401 114 A HA 0.898 5.217 4.320 -0.000 0.000 0.310 114 A C -1.539 175.721 177.584 -0.540 0.000 1.075 114 A CA -0.336 51.492 52.037 -0.347 0.000 0.746 114 A CB 1.099 19.990 19.000 -0.181 0.000 1.277 114 A HN 0.465 nan 8.150 nan 0.000 0.425 115 F N 0.515 120.445 119.950 -0.033 0.000 2.507 115 F HA 0.709 5.236 4.527 0.000 0.000 0.325 115 F C 0.606 176.405 175.800 -0.001 0.000 1.116 115 F CA -0.265 57.724 58.000 -0.018 0.000 0.930 115 F CB 2.773 41.771 39.000 -0.003 0.000 1.146 115 F HN 0.550 nan 8.300 nan 0.000 0.447 116 T N 1.303 115.958 114.554 0.168 0.000 2.896 116 T HA 0.666 5.016 4.350 -0.000 0.000 0.297 116 T C -1.331 173.462 174.700 0.155 0.000 1.108 116 T CA -0.482 61.702 62.100 0.140 0.000 1.004 116 T CB 1.762 70.685 68.868 0.091 0.000 1.159 116 T HN 0.613 nan 8.240 nan 0.000 0.499 117 S N 1.398 117.185 115.700 0.146 0.000 2.548 117 S HA 0.842 5.312 4.470 -0.000 0.000 0.286 117 S C -1.621 173.053 174.600 0.123 0.000 1.098 117 S CA -0.462 57.813 58.200 0.124 0.000 0.930 117 S CB 1.314 64.573 63.200 0.099 0.000 1.070 117 S HN 0.644 nan 8.310 nan 0.000 0.480 118 V N 3.379 123.342 119.914 0.083 0.000 2.686 118 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 118 V C -1.428 174.686 176.094 0.034 0.000 1.065 118 V CA -0.877 61.459 62.300 0.059 0.000 0.894 118 V CB 2.221 34.063 31.823 0.033 0.000 1.004 118 V HN 0.846 nan 8.190 nan 0.000 0.424 119 D N 3.380 123.803 120.400 0.039 0.000 2.278 119 D HA 0.714 5.354 4.640 -0.000 0.000 0.245 119 D C -0.912 175.391 176.300 0.006 0.000 1.052 119 D CA -0.233 53.779 54.000 0.020 0.000 0.834 119 D CB 2.212 43.036 40.800 0.040 0.000 1.194 119 D HN 0.234 nan 8.370 nan 0.000 0.481 120 L N 1.982 123.201 121.223 -0.007 0.000 2.313 120 L HA 0.511 4.850 4.340 -0.000 0.000 0.283 120 L C 0.527 177.397 176.870 0.001 0.000 1.013 120 L CA -0.458 54.379 54.840 -0.006 0.000 0.816 120 L CB 1.680 43.734 42.059 -0.009 0.000 1.236 120 L HN 0.383 nan 8.230 nan 0.000 0.419 121 T N -1.356 113.200 114.554 0.003 0.000 2.907 121 T HA 0.419 4.768 4.350 -0.000 0.000 0.292 121 T C -0.321 174.382 174.700 0.005 0.000 1.043 121 T CA -0.947 61.157 62.100 0.006 0.000 1.003 121 T CB 1.677 70.550 68.868 0.009 0.000 1.084 121 T HN 0.388 nan 8.240 nan 0.000 0.483 122 N N 1.249 119.954 118.700 0.008 0.000 2.475 122 N HA 0.034 4.774 4.740 -0.000 0.000 0.267 122 N C 0.971 176.485 175.510 0.006 0.000 1.169 122 N CA -0.072 52.982 53.050 0.008 0.000 0.947 122 N CB 1.342 39.835 38.487 0.010 0.000 1.061 122 N HN 0.845 nan 8.380 nan 0.000 0.466 123 K N 3.474 123.876 120.400 0.004 0.000 2.097 123 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 123 K C 1.544 178.146 176.600 0.004 0.000 1.049 123 K CA 1.499 57.788 56.287 0.003 0.000 0.933 123 K CB -0.024 32.477 32.500 0.001 0.000 0.717 123 K HN 0.645 nan 8.250 nan 0.000 0.442 124 A N 0.259 123.082 122.820 0.005 0.000 1.872 124 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 124 A C 2.136 179.724 177.584 0.006 0.000 1.187 124 A CA 2.041 54.081 52.037 0.006 0.000 0.614 124 A CB -0.758 18.245 19.000 0.006 0.000 0.826 124 A HN 0.575 nan 8.150 nan 0.000 0.442 125 T N -5.204 109.354 114.554 0.007 0.000 3.037 125 T HA 0.395 4.745 4.350 -0.000 0.000 0.252 125 T C 1.511 176.215 174.700 0.007 0.000 1.073 125 T CA 1.177 63.281 62.100 0.007 0.000 1.091 125 T CB 0.171 69.044 68.868 0.008 0.000 0.935 125 T HN 1.718 nan 8.240 nan 0.000 0.488 126 G N 1.746 110.551 108.800 0.008 0.000 2.184 126 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 126 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 126 G C 0.086 174.992 174.900 0.009 0.000 0.975 126 G CA 0.144 45.249 45.100 0.009 0.000 0.642 126 G HN 0.598 nan 8.290 nan 0.000 0.536 127 K N -0.002 120.403 120.400 0.009 0.000 2.326 127 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 127 K C 0.478 177.085 176.600 0.011 0.000 1.018 127 K CA -0.830 55.463 56.287 0.010 0.000 0.962 127 K CB 1.318 33.825 32.500 0.011 0.000 0.953 127 K HN 0.201 nan 8.250 nan 0.000 0.475 128 L N 4.307 125.536 121.223 0.010 0.000 2.477 128 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 128 L C 1.252 178.130 176.870 0.014 0.000 1.157 128 L CA 0.651 55.496 54.840 0.009 0.000 0.889 128 L CB 0.049 42.111 42.059 0.005 0.000 1.158 128 L HN 0.618 nan 8.230 nan 0.000 0.473 129 I N 3.822 124.401 120.570 0.015 0.000 2.339 129 I HA 0.136 4.306 4.170 -0.000 0.000 0.245 129 I C 0.830 176.961 176.117 0.024 0.000 1.096 129 I CA 0.874 62.192 61.300 0.031 0.000 1.408 129 I CB -0.082 37.938 38.000 0.033 0.000 1.092 129 I HN 0.738 nan 8.210 nan 0.000 0.423 130 A N -0.021 122.788 122.820 -0.018 0.000 2.608 130 A HA 0.632 4.951 4.320 -0.000 0.000 0.292 130 A C -1.255 176.273 177.584 -0.094 0.000 1.066 130 A CA -0.410 51.569 52.037 -0.097 0.000 0.676 130 A CB 1.605 20.501 19.000 -0.174 0.000 1.277 130 A HN 0.137 nan 8.150 nan 0.000 0.413 131 Q N 0.290 120.012 119.800 -0.130 0.000 2.359 131 Q HA 0.632 4.971 4.340 -0.000 0.000 0.274 131 Q C -0.474 175.459 176.000 -0.111 0.000 1.074 131 Q CA -0.450 55.303 55.803 -0.084 0.000 0.810 131 Q CB 2.319 31.029 28.738 -0.047 0.000 1.342 131 Q HN 1.419 nan 8.270 nan 0.000 0.427 132 G N 2.150 110.911 108.800 -0.065 0.000 2.605 132 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 132 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 132 G C -1.672 173.237 174.900 0.016 0.000 1.304 132 G CA -0.595 44.474 45.100 -0.051 0.000 0.941 132 G HN 0.535 nan 8.290 nan 0.000 0.475 133 R N -0.605 119.921 120.500 0.043 0.000 2.750 133 R HA 0.560 4.900 4.340 -0.000 0.000 0.281 133 R C -1.576 174.827 176.300 0.171 0.000 0.972 133 R CA -0.824 55.340 56.100 0.106 0.000 0.912 133 R CB 2.028 32.386 30.300 0.098 0.000 1.187 133 R HN 0.744 nan 8.270 nan 0.000 0.464 134 H N 1.474 120.581 119.070 0.061 0.000 3.096 134 H HA 0.269 4.825 4.556 -0.001 0.000 0.335 134 H C -1.466 173.877 175.328 0.025 0.000 0.990 134 H CA -0.551 55.520 56.048 0.037 0.000 1.393 134 H CB 1.814 31.592 29.762 0.025 0.000 1.742 134 H HN 0.473 nan 8.280 nan 0.000 0.501 135 T N 5.887 120.455 114.554 0.022 0.000 2.767 135 T HA 0.306 4.655 4.350 -0.000 0.000 0.284 135 T C -0.319 174.196 174.700 -0.310 0.000 0.973 135 T CA -0.668 61.303 62.100 -0.215 0.000 0.996 135 T CB 1.071 69.862 68.868 -0.129 0.000 0.927 135 T HN 0.460 nan 8.240 nan 0.000 0.456 136 K N 1.705 121.858 120.400 -0.412 0.000 2.267 136 K HA 0.398 4.718 4.320 -0.000 0.000 0.246 136 K C -0.825 175.657 176.600 -0.196 0.000 0.954 136 K CA -1.008 55.103 56.287 -0.292 0.000 0.824 136 K CB 1.865 34.164 32.500 -0.336 0.000 1.167 136 K HN 0.629 nan 8.250 nan 0.000 0.431 137 H N 2.151 121.115 119.070 -0.176 0.000 2.517 137 H HA 0.342 4.897 4.556 -0.000 0.000 0.317 137 H C -1.041 174.225 175.328 -0.104 0.000 1.080 137 H CA -0.394 55.574 56.048 -0.132 0.000 1.301 137 H CB 0.476 30.186 29.762 -0.087 0.000 1.425 137 H HN 0.323 nan 8.280 nan 0.000 0.471 138 L N 4.574 125.454 121.223 -0.571 0.000 2.334 138 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 138 L C 1.244 177.821 176.870 -0.488 0.000 1.036 138 L CA -0.827 53.779 54.840 -0.390 0.000 0.807 138 L CB 1.752 43.661 42.059 -0.250 0.000 1.231 138 L HN 0.805 nan 8.230 nan 0.000 0.438 139 G N 0.000 108.656 108.800 -0.240 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925