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 2ei9_1_A DATA FIRST_RESID 9 DATA SEQUENCE PRLRIGQINL GGAEDATREL PSIARDLGLD IVLVQEQYSM VGFLAQCGAH DATA SEQUENCE PKAGVYIRNR VLPCAVLHHL SSTHITVVHI GGWDLYMVSA YFQYSDPIDP DATA SEQUENCE YLHRLGNILD RLRGARVVIC ADTNAHSPLW HSLPRHYVGR GQEVADRRAK DATA SEQUENCE MEDFIGARRL VVHNADGHLP TFSTANGESY VDVTLSTRGV RVSEWRVTNE DATA SEQUENCE SSSDHRLIVF GVGG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.527 177.300 0.378 0.000 1.155 9 P CA 0.000 63.207 63.100 0.179 0.000 0.800 9 P CB 0.000 31.772 31.700 0.120 0.000 0.726 10 R N -0.681 120.063 120.500 0.407 0.000 2.698 10 R HA 0.705 5.046 4.340 0.001 0.000 0.275 10 R C -0.909 175.329 176.300 -0.104 0.000 1.001 10 R CA -0.591 55.698 56.100 0.316 0.000 0.896 10 R CB 2.142 32.533 30.300 0.152 0.000 1.218 10 R HN 0.282 nan 8.270 nan 0.000 0.462 11 L N 2.351 123.228 121.223 -0.576 0.000 2.397 11 L HA 0.387 4.727 4.340 0.001 0.000 0.271 11 L C 0.230 176.867 176.870 -0.388 0.000 1.148 11 L CA -0.140 54.281 54.840 -0.699 0.000 0.825 11 L CB 0.557 42.037 42.059 -0.965 0.000 1.117 11 L HN 0.357 nan 8.230 nan 0.000 0.456 12 R N 3.709 123.998 120.500 -0.352 0.000 2.229 12 R HA 0.530 4.870 4.340 0.001 0.000 0.332 12 R C -0.875 175.178 176.300 -0.412 0.000 0.989 12 R CA -0.590 55.322 56.100 -0.313 0.000 0.842 12 R CB 1.144 31.312 30.300 -0.221 0.000 1.119 12 R HN 0.371 nan 8.270 nan 0.000 0.456 13 I N 1.536 121.742 120.570 -0.607 0.000 2.562 13 I HA 0.494 4.665 4.170 0.001 0.000 0.301 13 I C 0.803 176.513 176.117 -0.677 0.000 1.003 13 I CA -0.735 60.119 61.300 -0.744 0.000 1.127 13 I CB 1.689 38.968 38.000 -1.202 0.000 1.304 13 I HN 0.655 nan 8.210 nan 0.000 0.446 14 G N 3.520 112.076 108.800 -0.405 0.000 2.481 14 G HA2 0.617 4.577 3.960 0.001 0.000 0.315 14 G HA3 0.617 4.577 3.960 0.001 0.000 0.315 14 G C -1.326 173.498 174.900 -0.127 0.000 1.231 14 G CA -0.429 44.527 45.100 -0.239 0.000 0.968 14 G HN 0.595 nan 8.290 nan 0.000 0.482 15 Q N 0.211 119.981 119.800 -0.050 0.000 2.274 15 Q HA 0.648 4.989 4.340 0.001 0.000 0.268 15 Q C -2.067 173.917 176.000 -0.028 0.000 1.015 15 Q CA -0.752 55.057 55.803 0.010 0.000 0.775 15 Q CB 2.155 30.970 28.738 0.128 0.000 1.256 15 Q HN 0.572 nan 8.270 nan 0.000 0.442 16 I N 3.157 123.694 120.570 -0.055 0.000 2.731 16 I HA 0.343 4.513 4.170 0.001 0.000 0.289 16 I C -2.161 173.861 176.117 -0.158 0.000 1.399 16 I CA -0.317 60.933 61.300 -0.084 0.000 1.048 16 I CB 2.136 40.105 38.000 -0.052 0.000 1.345 16 I HN 0.736 nan 8.210 nan 0.000 0.425 17 N N 7.324 125.853 118.700 -0.284 0.000 2.419 17 N HA 0.313 5.054 4.740 0.001 0.000 0.264 17 N C 0.031 175.384 175.510 -0.261 0.000 1.031 17 N CA -0.185 52.600 53.050 -0.442 0.000 0.951 17 N CB 1.181 39.039 38.487 -1.049 0.000 1.101 17 N HN 0.799 nan 8.380 nan 0.000 0.488 18 L N 2.747 123.858 121.223 -0.187 0.000 2.591 18 L HA 0.210 4.551 4.340 0.001 0.000 0.228 18 L C 1.562 178.396 176.870 -0.060 0.000 1.133 18 L CA 0.210 54.996 54.840 -0.090 0.000 0.880 18 L CB -0.334 41.685 42.059 -0.067 0.000 1.033 18 L HN 0.815 nan 8.230 nan 0.000 0.450 19 G N 0.298 109.041 108.800 -0.095 0.000 2.187 19 G HA2 -0.297 3.663 3.960 0.001 0.000 0.261 19 G HA3 -0.297 3.663 3.960 0.001 0.000 0.261 19 G C 1.067 175.945 174.900 -0.037 0.000 1.000 19 G CA 0.423 45.502 45.100 -0.036 0.000 0.718 19 G HN 0.689 nan 8.290 nan 0.000 0.519 20 G N -1.682 107.080 108.800 -0.065 0.000 2.189 20 G HA2 0.125 4.085 3.960 0.001 0.000 0.267 20 G HA3 0.125 4.085 3.960 0.001 0.000 0.267 20 G C 0.777 175.727 174.900 0.083 0.000 0.975 20 G CA 1.316 46.411 45.100 -0.009 0.000 0.644 20 G HN 2.338 nan 8.290 nan 0.000 0.537 21 A N 0.097 122.939 122.820 0.036 0.000 2.409 21 A HA 0.667 4.988 4.320 0.001 0.000 0.267 21 A C 1.124 178.672 177.584 -0.059 0.000 1.127 21 A CA 1.056 53.094 52.037 0.002 0.000 0.795 21 A CB 0.492 19.481 19.000 -0.018 0.000 1.061 21 A HN 0.645 nan 8.150 nan 0.000 0.502 22 E N 1.960 121.993 120.200 -0.279 0.000 2.077 22 E HA -0.261 4.090 4.350 0.001 0.000 0.193 22 E C 1.106 177.530 176.600 -0.293 0.000 0.989 22 E CA 1.784 57.798 56.400 -0.644 0.000 0.800 22 E CB -0.019 28.936 29.700 -1.243 0.000 0.746 22 E HN 0.856 nan 8.360 nan 0.000 0.452 23 D N 0.755 121.037 120.400 -0.197 0.000 2.117 23 D HA -0.160 4.481 4.640 0.001 0.000 0.198 23 D C 1.878 178.135 176.300 -0.072 0.000 0.982 23 D CA 1.486 55.415 54.000 -0.117 0.000 0.828 23 D CB -0.649 40.097 40.800 -0.091 0.000 0.967 23 D HN 0.268 nan 8.370 nan 0.000 0.464 24 A N 0.287 123.073 122.820 -0.057 0.000 1.930 24 A HA -0.109 4.211 4.320 0.001 0.000 0.217 24 A C 2.355 179.926 177.584 -0.022 0.000 1.175 24 A CA 2.118 54.135 52.037 -0.033 0.000 0.627 24 A CB -1.019 17.968 19.000 -0.021 0.000 0.815 24 A HN 0.329 nan 8.150 nan 0.000 0.443 25 T N -0.348 114.201 114.554 -0.008 0.000 2.737 25 T HA -0.091 4.259 4.350 0.001 0.000 0.265 25 T C 1.975 176.752 174.700 0.128 0.000 1.038 25 T CA 1.358 63.487 62.100 0.049 0.000 1.144 25 T CB -0.212 68.696 68.868 0.066 0.000 0.866 25 T HN 0.489 nan 8.240 nan 0.000 0.434 26 R N 1.223 121.770 120.500 0.078 0.000 2.237 26 R HA -0.046 4.295 4.340 0.001 0.000 0.219 26 R C 2.313 178.586 176.300 -0.045 0.000 1.080 26 R CA 1.065 57.219 56.100 0.091 0.000 0.995 26 R CB -0.122 30.192 30.300 0.024 0.000 0.875 26 R HN 0.701 nan 8.270 nan 0.000 0.462 27 E N 0.426 120.590 120.200 -0.060 0.000 2.442 27 E HA -0.046 4.304 4.350 0.001 0.000 0.195 27 E C 1.737 178.263 176.600 -0.123 0.000 1.030 27 E CA 0.106 56.453 56.400 -0.087 0.000 0.869 27 E CB -0.110 29.554 29.700 -0.061 0.000 0.857 27 E HN 0.248 nan 8.360 nan 0.000 0.505 28 L N 0.933 122.064 121.223 -0.153 0.000 2.013 28 L HA -0.120 4.220 4.340 0.001 0.000 0.212 28 L C -0.387 176.338 176.870 -0.241 0.000 1.073 28 L CA 1.743 56.468 54.840 -0.191 0.000 0.753 28 L CB -1.119 40.798 42.059 -0.236 0.000 0.890 28 L HN 0.188 nan 8.230 nan 0.000 0.432 29 P HA -0.180 nan 4.420 nan 0.000 0.216 29 P C 1.829 179.061 177.300 -0.113 0.000 1.153 29 P CA 2.001 64.925 63.100 -0.292 0.000 0.858 29 P CB -0.037 31.364 31.700 -0.499 0.000 0.789 30 S N -1.059 114.564 115.700 -0.129 0.000 2.383 30 S HA -0.127 4.343 4.470 0.001 0.000 0.227 30 S C 1.996 176.561 174.600 -0.058 0.000 1.026 30 S CA 1.069 59.221 58.200 -0.080 0.000 0.981 30 S CB -1.655 61.499 63.200 -0.076 0.000 0.818 30 S HN 0.052 nan 8.310 nan 0.000 0.472 31 I N 2.433 122.968 120.570 -0.059 0.000 2.179 31 I HA -0.147 4.024 4.170 0.001 0.000 0.242 31 I C 3.111 179.208 176.117 -0.034 0.000 1.088 31 I CA 1.156 62.429 61.300 -0.045 0.000 1.357 31 I CB -0.732 37.241 38.000 -0.044 0.000 1.051 31 I HN 0.419 nan 8.210 nan 0.000 0.409 32 A N 0.783 123.601 122.820 -0.004 0.000 1.908 32 A HA -0.260 4.060 4.320 0.001 0.000 0.218 32 A C 2.455 180.019 177.584 -0.035 0.000 1.181 32 A CA 1.885 53.924 52.037 0.003 0.000 0.627 32 A CB -0.667 18.404 19.000 0.118 0.000 0.818 32 A HN 0.371 nan 8.150 nan 0.000 0.445 33 R N -0.527 119.955 120.500 -0.029 0.000 2.066 33 R HA -0.181 4.160 4.340 0.001 0.000 0.232 33 R C 1.970 178.245 176.300 -0.043 0.000 1.131 33 R CA 1.868 57.943 56.100 -0.041 0.000 0.955 33 R CB -0.416 29.860 30.300 -0.039 0.000 0.851 33 R HN 0.488 nan 8.270 nan 0.000 0.432 34 D N 0.250 120.625 120.400 -0.041 0.000 2.104 34 D HA -0.157 4.484 4.640 0.001 0.000 0.194 34 D C 1.511 177.786 176.300 -0.042 0.000 0.994 34 D CA 1.208 55.184 54.000 -0.039 0.000 0.830 34 D CB 0.039 40.816 40.800 -0.037 0.000 0.959 34 D HN 0.205 nan 8.370 nan 0.000 0.452 35 L N -0.450 120.743 121.223 -0.050 0.000 2.591 35 L HA 0.324 4.665 4.340 0.001 0.000 0.228 35 L C 1.670 178.498 176.870 -0.069 0.000 1.133 35 L CA 0.780 55.585 54.840 -0.059 0.000 0.880 35 L CB -0.263 41.755 42.059 -0.069 0.000 1.033 35 L HN 0.273 nan 8.230 nan 0.000 0.450 36 G N 0.169 108.928 108.800 -0.069 0.000 2.221 36 G HA2 -0.273 3.688 3.960 0.001 0.000 0.265 36 G HA3 -0.273 3.688 3.960 0.001 0.000 0.265 36 G C 0.202 175.035 174.900 -0.113 0.000 1.041 36 G CA -0.013 45.040 45.100 -0.079 0.000 0.807 36 G HN 0.266 nan 8.290 nan 0.000 0.502 37 L N -0.055 121.093 121.223 -0.124 0.000 2.367 37 L HA 0.312 4.653 4.340 0.001 0.000 0.275 37 L C 1.060 177.808 176.870 -0.204 0.000 1.129 37 L CA -0.689 54.048 54.840 -0.171 0.000 0.839 37 L CB 0.648 42.616 42.059 -0.151 0.000 1.133 37 L HN 0.055 nan 8.230 nan 0.000 0.453 38 D N 2.901 123.150 120.400 -0.252 0.000 2.216 38 D HA 0.215 4.855 4.640 0.001 0.000 0.208 38 D C 0.439 176.547 176.300 -0.320 0.000 0.960 38 D CA 1.284 55.117 54.000 -0.278 0.000 0.861 38 D CB 0.858 41.471 40.800 -0.311 0.000 0.985 38 D HN 0.325 nan 8.370 nan 0.000 0.493 39 I N 0.585 120.970 120.570 -0.308 0.000 2.722 39 I HA 0.220 4.390 4.170 0.001 0.000 0.295 39 I C -1.129 174.866 176.117 -0.204 0.000 1.161 39 I CA -0.826 60.311 61.300 -0.272 0.000 1.032 39 I CB 3.342 41.193 38.000 -0.248 0.000 1.244 39 I HN -0.400 nan 8.210 nan 0.000 0.421 40 V N 6.240 126.097 119.914 -0.096 0.000 2.443 40 V HA 0.386 4.506 4.120 0.001 0.000 0.293 40 V C -0.526 175.583 176.094 0.025 0.000 1.021 40 V CA -0.545 61.748 62.300 -0.013 0.000 0.848 40 V CB 1.754 33.650 31.823 0.122 0.000 0.998 40 V HN 0.373 nan 8.190 nan 0.000 0.424 41 L N 6.475 127.695 121.223 -0.006 0.000 2.260 41 L HA 0.566 4.907 4.340 0.001 0.000 0.289 41 L C 0.168 177.035 176.870 -0.005 0.000 1.057 41 L CA 0.176 55.022 54.840 0.010 0.000 0.811 41 L CB 1.404 43.476 42.059 0.021 0.000 1.184 41 L HN 0.638 nan 8.230 nan 0.000 0.429 42 V N 1.305 121.215 119.914 -0.007 0.000 2.881 42 V HA 0.854 4.975 4.120 0.001 0.000 0.316 42 V C -0.461 175.576 176.094 -0.094 0.000 1.070 42 V CA -0.639 61.631 62.300 -0.050 0.000 0.976 42 V CB 1.990 33.794 31.823 -0.030 0.000 1.038 42 V HN 0.730 nan 8.190 nan 0.000 0.446 43 Q N 0.144 119.845 119.800 -0.165 0.000 2.421 43 Q HA 0.530 4.871 4.340 0.001 0.000 0.280 43 Q C -0.731 175.057 176.000 -0.353 0.000 1.085 43 Q CA -0.602 55.054 55.803 -0.245 0.000 0.807 43 Q CB 1.790 30.390 28.738 -0.229 0.000 1.405 43 Q HN 0.915 nan 8.270 nan 0.000 0.419 44 E N 0.792 120.698 120.200 -0.490 0.000 2.228 44 E HA -0.243 4.107 4.350 0.001 0.000 0.213 44 E C -0.383 176.072 176.600 -0.241 0.000 1.282 44 E CA 0.358 56.487 56.400 -0.452 0.000 0.707 44 E CB -0.777 28.595 29.700 -0.547 0.000 1.150 44 E HN 0.544 nan 8.360 nan 0.000 0.362 45 Q N 0.224 119.911 119.800 -0.188 0.000 2.382 45 Q HA 0.096 4.436 4.340 0.001 0.000 0.229 45 Q C -0.176 175.784 176.000 -0.067 0.000 1.006 45 Q CA -0.313 55.426 55.803 -0.107 0.000 0.916 45 Q CB 0.507 29.178 28.738 -0.113 0.000 1.235 45 Q HN 0.370 nan 8.270 nan 0.000 0.512 46 Y N 1.877 122.095 120.300 -0.135 0.000 2.600 46 Y HA 0.073 4.623 4.550 0.001 0.000 0.351 46 Y C 1.109 176.916 175.900 -0.155 0.000 1.042 46 Y CA 0.188 58.218 58.100 -0.117 0.000 1.333 46 Y CB 0.453 38.855 38.460 -0.095 0.000 1.172 46 Y HN 0.802 nan 8.280 nan 0.000 0.517 47 S N 3.665 119.151 115.700 -0.356 0.000 2.469 47 S HA -0.223 4.248 4.470 0.001 0.000 0.238 47 S C 1.473 175.867 174.600 -0.343 0.000 0.998 47 S CA 1.118 59.131 58.200 -0.311 0.000 0.957 47 S CB -0.349 62.701 63.200 -0.250 0.000 0.764 47 S HN 0.872 nan 8.310 nan 0.000 0.514 48 M N 2.119 121.416 119.600 -0.505 0.000 2.686 48 M HA 0.099 4.579 4.480 0.001 0.000 0.246 48 M C 0.733 176.951 176.300 -0.136 0.000 1.096 48 M CA 0.054 55.171 55.300 -0.306 0.000 1.076 48 M CB -0.447 31.953 32.600 -0.333 0.000 1.504 48 M HN 0.428 nan 8.290 nan 0.000 0.524 49 V N -2.465 117.343 119.914 -0.177 0.000 3.385 49 V HA 0.546 4.666 4.120 0.001 0.000 0.301 49 V C 1.001 176.886 176.094 -0.348 0.000 1.082 49 V CA -0.226 61.898 62.300 -0.293 0.000 1.085 49 V CB 0.831 32.224 31.823 -0.717 0.000 1.152 49 V HN 0.285 nan 8.190 nan 0.000 0.465 50 G N 0.187 108.806 108.800 -0.301 0.000 3.519 50 G HA2 0.258 4.219 3.960 0.001 0.000 0.269 50 G HA3 0.258 4.219 3.960 0.001 0.000 0.269 50 G C 0.290 175.166 174.900 -0.040 0.000 1.028 50 G CA 0.409 45.428 45.100 -0.135 0.000 0.809 50 G HN 0.975 nan 8.290 nan 0.000 0.521 51 F N -0.612 119.348 119.950 0.016 0.000 2.668 51 F HA 0.608 5.135 4.527 0.001 0.000 0.301 51 F C -0.154 175.723 175.800 0.129 0.000 1.106 51 F CA -1.365 56.680 58.000 0.075 0.000 1.289 51 F CB -0.030 39.007 39.000 0.061 0.000 1.006 51 F HN -0.223 nan 8.300 nan 0.000 0.535 52 L N 1.795 122.993 121.223 -0.042 0.000 2.341 52 L HA 0.776 5.117 4.340 0.001 0.000 0.278 52 L C 0.047 176.931 176.870 0.024 0.000 1.005 52 L CA -1.451 53.403 54.840 0.022 0.000 0.818 52 L CB 1.891 43.874 42.059 -0.127 0.000 1.259 52 L HN 0.158 nan 8.230 nan 0.000 0.418 53 A N 4.272 127.130 122.820 0.063 0.000 2.302 53 A HA 0.581 4.902 4.320 0.001 0.000 0.295 53 A C -0.336 177.260 177.584 0.020 0.000 1.235 53 A CA -0.216 51.847 52.037 0.043 0.000 0.876 53 A CB 0.263 19.296 19.000 0.055 0.000 1.133 53 A HN 0.750 nan 8.150 nan 0.000 0.533 54 Q N 0.899 120.701 119.800 0.002 0.000 2.482 54 Q HA 0.654 4.994 4.340 0.001 0.000 0.286 54 Q C -1.428 174.567 176.000 -0.008 0.000 1.007 54 Q CA -0.884 54.911 55.803 -0.013 0.000 0.801 54 Q CB 1.351 30.059 28.738 -0.049 0.000 1.455 54 Q HN 0.534 nan 8.270 nan 0.000 0.398 55 C N 0.467 119.763 119.300 -0.007 0.000 2.614 55 C HA 1.000 5.460 4.460 0.001 0.000 0.320 55 C C 0.761 175.748 174.990 -0.006 0.000 1.200 55 C CA 0.554 59.568 59.018 -0.008 0.000 1.700 55 C CB 0.624 28.347 27.740 -0.028 0.000 2.275 55 C HN 1.240 nan 8.230 nan 0.000 0.492 56 G N 1.006 109.800 108.800 -0.009 0.000 2.728 56 G HA2 0.310 4.270 3.960 0.001 0.000 0.294 56 G HA3 0.310 4.270 3.960 0.001 0.000 0.294 56 G C 0.467 175.332 174.900 -0.060 0.000 1.342 56 G CA -0.060 45.036 45.100 -0.007 0.000 0.866 56 G HN 1.521 nan 8.290 nan 0.000 0.534 57 A N -1.218 121.553 122.820 -0.081 0.000 1.935 57 A HA 0.392 4.712 4.320 0.001 0.000 0.214 57 A C 1.153 178.407 177.584 -0.551 0.000 1.178 57 A CA 2.148 54.015 52.037 -0.284 0.000 0.640 57 A CB -0.053 18.805 19.000 -0.237 0.000 0.825 57 A HN 1.212 nan 8.150 nan 0.000 0.447 58 H N -0.297 118.767 119.070 -0.011 0.000 2.380 58 H HA 0.312 4.868 4.556 0.001 0.000 0.231 58 H C -2.783 172.528 175.328 -0.028 0.000 1.415 58 H CA -1.872 54.157 56.048 -0.031 0.000 1.433 58 H CB 0.325 30.082 29.762 -0.009 0.000 1.544 58 H HN 0.296 nan 8.280 nan 0.000 0.503 59 P HA 0.034 nan 4.420 nan 0.000 0.268 59 P C 0.222 177.452 177.300 -0.116 0.000 1.205 59 P CA -0.330 62.752 63.100 -0.030 0.000 0.771 59 P CB 1.890 33.558 31.700 -0.053 0.000 0.858 60 K N 0.615 120.890 120.400 -0.208 0.000 2.402 60 K HA 0.459 4.779 4.320 0.001 0.000 0.204 60 K C 0.147 176.591 176.600 -0.259 0.000 1.056 60 K CA -0.021 56.042 56.287 -0.373 0.000 1.069 60 K CB 0.693 32.773 32.500 -0.699 0.000 0.888 60 K HN 0.605 nan 8.250 nan 0.000 0.546 61 A N -0.729 122.020 122.820 -0.118 0.000 2.539 61 A HA 0.867 5.188 4.320 0.001 0.000 0.296 61 A C -0.375 177.189 177.584 -0.034 0.000 1.073 61 A CA -0.340 51.666 52.037 -0.051 0.000 0.700 61 A CB 1.678 20.700 19.000 0.036 0.000 1.296 61 A HN 0.152 nan 8.150 nan 0.000 0.405 62 G N -1.114 107.672 108.800 -0.023 0.000 2.600 62 G HA2 0.624 4.585 3.960 0.001 0.000 0.293 62 G HA3 0.624 4.585 3.960 0.001 0.000 0.293 62 G C -1.983 172.932 174.900 0.026 0.000 1.408 62 G CA -0.289 44.810 45.100 -0.002 0.000 0.782 62 G HN 1.346 nan 8.290 nan 0.000 0.482 63 V N 0.399 120.345 119.914 0.053 0.000 2.686 63 V HA 0.498 4.619 4.120 0.001 0.000 0.306 63 V C -1.572 174.611 176.094 0.149 0.000 1.065 63 V CA -0.769 61.575 62.300 0.072 0.000 0.894 63 V CB 1.727 33.574 31.823 0.040 0.000 1.004 63 V HN 0.798 nan 8.190 nan 0.000 0.424 64 Y N 5.987 126.300 120.300 0.022 0.000 2.342 64 Y HA 0.635 5.186 4.550 0.001 0.000 0.338 64 Y C -0.526 175.379 175.900 0.008 0.000 0.965 64 Y CA -1.633 56.506 58.100 0.065 0.000 1.159 64 Y CB 1.145 39.673 38.460 0.112 0.000 1.157 64 Y HN 0.463 nan 8.280 nan 0.000 0.486 65 I N 8.284 128.663 120.570 -0.318 0.000 2.307 65 I HA 0.208 4.379 4.170 0.001 0.000 0.287 65 I C 1.140 176.831 176.117 -0.710 0.000 1.054 65 I CA -0.455 60.593 61.300 -0.419 0.000 1.218 65 I CB 1.047 38.941 38.000 -0.176 0.000 1.398 65 I HN 0.714 nan 8.210 nan 0.000 0.475 66 R N 6.125 126.079 120.500 -0.910 0.000 2.091 66 R HA -0.169 4.172 4.340 0.001 0.000 0.238 66 R C 0.608 176.721 176.300 -0.312 0.000 1.136 66 R CA 1.646 57.310 56.100 -0.726 0.000 0.959 66 R CB -0.172 29.846 30.300 -0.469 0.000 0.856 66 R HN 0.607 nan 8.270 nan 0.000 0.437 67 N N 0.278 118.834 118.700 -0.239 0.000 2.609 67 N HA 0.159 4.899 4.740 0.001 0.000 0.234 67 N C -0.053 175.397 175.510 -0.099 0.000 1.001 67 N CA -0.215 52.757 53.050 -0.131 0.000 0.926 67 N CB 0.593 39.018 38.487 -0.103 0.000 1.130 67 N HN 0.135 nan 8.380 nan 0.000 0.510 68 R N 1.310 121.771 120.500 -0.065 0.000 2.139 68 R HA -0.148 4.193 4.340 0.001 0.000 0.243 68 R C 1.695 177.984 176.300 -0.019 0.000 1.145 68 R CA 1.901 57.982 56.100 -0.032 0.000 0.976 68 R CB -0.357 29.942 30.300 -0.002 0.000 0.866 68 R HN 0.624 nan 8.270 nan 0.000 0.449 69 V N -0.168 119.737 119.914 -0.016 0.000 2.720 69 V HA -0.088 4.033 4.120 0.001 0.000 0.256 69 V C 1.027 177.123 176.094 0.003 0.000 1.082 69 V CA 0.687 62.986 62.300 -0.002 0.000 1.101 69 V CB -0.726 31.097 31.823 0.000 0.000 0.693 69 V HN 0.118 nan 8.190 nan 0.000 0.479 70 L N 2.938 124.156 121.223 -0.009 0.000 2.615 70 L HA 0.359 4.699 4.340 0.001 0.000 0.271 70 L C -2.277 174.598 176.870 0.008 0.000 1.183 70 L CA -1.416 53.426 54.840 0.004 0.000 0.933 70 L CB -0.297 41.739 42.059 -0.039 0.000 1.199 70 L HN 0.133 nan 8.230 nan 0.000 0.487 71 P HA 0.048 nan 4.420 nan 0.000 0.260 71 P C -1.017 176.300 177.300 0.027 0.000 1.207 71 P CA 0.055 63.179 63.100 0.039 0.000 0.780 71 P CB 0.113 31.847 31.700 0.057 0.000 0.789 72 C N 4.383 123.697 119.300 0.024 0.000 2.481 72 C HA 0.821 5.282 4.460 0.001 0.000 0.324 72 C C -0.632 174.389 174.990 0.052 0.000 1.170 72 C CA -0.322 58.706 59.018 0.016 0.000 1.361 72 C CB 0.311 28.041 27.740 -0.016 0.000 1.977 72 C HN 0.607 nan 8.230 nan 0.000 0.459 73 A N 5.263 128.135 122.820 0.086 0.000 2.318 73 A HA 0.728 5.048 4.320 0.001 0.000 0.317 73 A C -0.769 176.886 177.584 0.118 0.000 1.159 73 A CA -0.367 51.735 52.037 0.107 0.000 0.799 73 A CB 1.110 20.188 19.000 0.131 0.000 1.194 73 A HN 1.039 nan 8.150 nan 0.000 0.479 74 V N 4.027 124.007 119.914 0.110 0.000 2.432 74 V HA 0.171 4.292 4.120 0.001 0.000 0.271 74 V C 0.157 176.340 176.094 0.148 0.000 1.046 74 V CA -0.148 62.220 62.300 0.113 0.000 0.945 74 V CB 0.889 32.771 31.823 0.098 0.000 0.992 74 V HN 0.712 nan 8.190 nan 0.000 0.471 75 L N 5.373 126.677 121.223 0.135 0.000 2.385 75 L HA 0.240 4.580 4.340 0.001 0.000 0.285 75 L C 1.718 178.638 176.870 0.083 0.000 1.125 75 L CA -0.276 54.639 54.840 0.125 0.000 0.890 75 L CB -0.216 41.847 42.059 0.008 0.000 1.251 75 L HN 0.787 nan 8.230 nan 0.000 0.445 76 H N 4.374 123.527 119.070 0.140 0.000 2.352 76 H HA -0.203 4.354 4.556 0.001 0.000 0.299 76 H C 1.851 177.251 175.328 0.120 0.000 1.097 76 H CA 2.353 58.476 56.048 0.124 0.000 1.311 76 H CB 0.296 30.141 29.762 0.137 0.000 1.377 76 H HN 0.756 nan 8.280 nan 0.000 0.504 77 H N -0.417 118.760 119.070 0.180 0.000 2.546 77 H HA -0.003 4.554 4.556 0.001 0.000 0.277 77 H C 1.872 177.228 175.328 0.046 0.000 1.004 77 H CA 0.660 56.775 56.048 0.112 0.000 1.231 77 H CB -0.512 29.317 29.762 0.111 0.000 1.382 77 H HN 0.375 nan 8.280 nan 0.000 0.580 78 L N 0.246 121.267 121.223 -0.336 0.000 2.731 78 L HA 0.235 4.576 4.340 0.001 0.000 0.240 78 L C 0.220 177.031 176.870 -0.100 0.000 1.120 78 L CA -0.147 54.558 54.840 -0.225 0.000 0.913 78 L CB 0.534 42.414 42.059 -0.298 0.000 1.213 78 L HN -0.018 nan 8.230 nan 0.000 0.515 79 S N -0.205 115.435 115.700 -0.101 0.000 2.651 79 S HA 0.737 5.207 4.470 0.001 0.000 0.291 79 S C 0.048 174.606 174.600 -0.070 0.000 1.141 79 S CA -0.527 57.639 58.200 -0.057 0.000 1.027 79 S CB 2.067 65.240 63.200 -0.045 0.000 1.043 79 S HN 0.318 nan 8.310 nan 0.000 0.530 80 S N -0.706 114.990 115.700 -0.006 0.000 2.757 80 S HA 0.398 4.868 4.470 0.001 0.000 0.285 80 S C 0.964 175.616 174.600 0.087 0.000 1.196 80 S CA -0.138 58.072 58.200 0.017 0.000 0.856 80 S CB 0.282 63.501 63.200 0.032 0.000 1.212 80 S HN 0.687 nan 8.310 nan 0.000 0.516 81 T N -1.441 113.201 114.554 0.147 0.000 2.833 81 T HA -0.108 4.242 4.350 0.001 0.000 0.269 81 T C 1.078 175.955 174.700 0.295 0.000 1.054 81 T CA 1.626 63.860 62.100 0.224 0.000 1.135 81 T CB -0.887 68.180 68.868 0.332 0.000 0.869 81 T HN 0.756 nan 8.240 nan 0.000 0.466 82 H N -0.292 118.876 119.070 0.162 0.000 2.652 82 H HA 0.471 5.027 4.556 0.001 0.000 0.274 82 H C 0.024 175.485 175.328 0.222 0.000 1.021 82 H CA -0.213 55.988 56.048 0.255 0.000 1.187 82 H CB 0.823 30.851 29.762 0.444 0.000 1.505 82 H HN 0.355 nan 8.280 nan 0.000 0.530 83 I N 1.795 122.522 120.570 0.262 0.000 2.529 83 I HA 0.125 4.296 4.170 0.001 0.000 0.284 83 I C -0.660 175.520 176.117 0.105 0.000 1.088 83 I CA -0.348 61.062 61.300 0.184 0.000 1.062 83 I CB 2.206 40.323 38.000 0.195 0.000 1.218 83 I HN -0.106 nan 8.210 nan 0.000 0.442 84 T N 5.421 120.023 114.554 0.081 0.000 2.771 84 T HA 0.540 4.891 4.350 0.001 0.000 0.281 84 T C -0.161 174.577 174.700 0.064 0.000 0.982 84 T CA -0.532 61.602 62.100 0.056 0.000 0.978 84 T CB 2.012 70.906 68.868 0.045 0.000 0.930 84 T HN 0.165 nan 8.240 nan 0.000 0.447 85 V N 4.335 124.285 119.914 0.060 0.000 2.448 85 V HA 0.710 4.831 4.120 0.001 0.000 0.295 85 V C 0.062 176.223 176.094 0.112 0.000 1.025 85 V CA -0.827 61.526 62.300 0.089 0.000 0.859 85 V CB 1.413 33.278 31.823 0.071 0.000 0.988 85 V HN 0.834 nan 8.190 nan 0.000 0.431 86 V N 1.078 121.071 119.914 0.132 0.000 3.001 86 V HA 0.674 4.795 4.120 0.001 0.000 0.314 86 V C -0.806 175.363 176.094 0.125 0.000 1.099 86 V CA -0.623 61.746 62.300 0.116 0.000 0.989 86 V CB 2.145 33.998 31.823 0.050 0.000 1.040 86 V HN 0.963 nan 8.190 nan 0.000 0.434 87 H N 4.016 123.061 119.070 -0.041 0.000 2.547 87 H HA 0.553 5.109 4.556 0.001 0.000 0.342 87 H C -1.629 173.604 175.328 -0.158 0.000 1.048 87 H CA -0.876 55.015 56.048 -0.262 0.000 1.204 87 H CB 1.951 31.472 29.762 -0.403 0.000 1.493 87 H HN 0.633 nan 8.280 nan 0.000 0.511 88 I N 4.787 124.950 120.570 -0.678 0.000 2.297 88 I HA 0.161 4.332 4.170 0.001 0.000 0.291 88 I C 1.395 177.277 176.117 -0.391 0.000 1.033 88 I CA -0.321 60.757 61.300 -0.370 0.000 1.253 88 I CB 0.350 38.201 38.000 -0.249 0.000 1.396 88 I HN 0.646 nan 8.210 nan 0.000 0.476 89 G N 3.513 112.249 108.800 -0.107 0.000 2.544 89 G HA2 0.405 4.365 3.960 0.001 0.000 0.242 89 G HA3 0.405 4.365 3.960 0.001 0.000 0.242 89 G C 0.920 175.878 174.900 0.096 0.000 1.247 89 G CA 0.460 45.588 45.100 0.046 0.000 0.840 89 G HN 1.053 nan 8.290 nan 0.000 0.578 90 G N 0.887 109.716 108.800 0.047 0.000 3.206 90 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 90 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 90 G C 1.071 175.875 174.900 -0.160 0.000 1.350 90 G CA 0.809 45.867 45.100 -0.070 0.000 0.836 90 G HN 0.710 nan 8.290 nan 0.000 0.548 91 W N 1.796 123.041 121.300 -0.091 0.000 3.256 91 W HA 0.498 5.158 4.660 0.001 0.000 0.269 91 W C 1.056 177.518 176.519 -0.094 0.000 1.310 91 W CA 0.208 57.504 57.345 -0.083 0.000 1.673 91 W CB -0.053 29.349 29.460 -0.097 0.000 1.115 91 W HN 0.456 nan 8.180 nan 0.000 0.686 92 D N 0.949 121.377 120.400 0.046 0.000 2.810 92 D HA -0.212 4.428 4.640 0.001 0.000 0.224 92 D C -1.080 175.221 176.300 0.002 0.000 1.222 92 D CA 0.715 54.731 54.000 0.026 0.000 0.698 92 D CB -0.943 39.931 40.800 0.124 0.000 0.961 92 D HN 0.089 nan 8.370 nan 0.000 0.403 93 L N 2.075 123.171 121.223 -0.212 0.000 2.436 93 L HA 0.582 4.923 4.340 0.001 0.000 0.268 93 L C -1.541 175.192 176.870 -0.228 0.000 0.974 93 L CA -0.856 53.939 54.840 -0.075 0.000 0.826 93 L CB 1.535 43.597 42.059 0.005 0.000 1.291 93 L HN 0.044 nan 8.230 nan 0.000 0.406 94 Y N 5.027 125.365 120.300 0.063 0.000 2.342 94 Y HA 0.709 5.260 4.550 0.001 0.000 0.334 94 Y C 0.067 176.004 175.900 0.061 0.000 1.067 94 Y CA -0.376 57.779 58.100 0.093 0.000 1.128 94 Y CB 1.762 40.310 38.460 0.146 0.000 1.200 94 Y HN 0.426 nan 8.280 nan 0.000 0.464 95 M N 3.576 123.282 119.600 0.175 0.000 2.464 95 M HA 0.620 5.100 4.480 0.001 0.000 0.308 95 M C -1.533 174.841 176.300 0.123 0.000 1.127 95 M CA -1.016 54.358 55.300 0.124 0.000 0.913 95 M CB 2.325 34.957 32.600 0.053 0.000 1.689 95 M HN 0.248 nan 8.290 nan 0.000 0.445 96 V N 1.179 121.160 119.914 0.112 0.000 2.531 96 V HA 0.447 4.568 4.120 0.001 0.000 0.301 96 V C -0.474 175.659 176.094 0.066 0.000 1.034 96 V CA -0.632 61.725 62.300 0.095 0.000 0.865 96 V CB 1.901 33.788 31.823 0.106 0.000 0.995 96 V HN 0.915 nan 8.190 nan 0.000 0.424 97 S N 3.416 119.148 115.700 0.052 0.000 2.437 97 S HA 0.855 5.326 4.470 0.001 0.000 0.305 97 S C -0.279 174.337 174.600 0.026 0.000 1.109 97 S CA -0.009 58.204 58.200 0.022 0.000 1.099 97 S CB 0.993 64.203 63.200 0.018 0.000 1.004 97 S HN 1.214 nan 8.310 nan 0.000 0.475 98 A N 4.099 126.900 122.820 -0.032 0.000 2.414 98 A HA 0.700 5.021 4.320 0.001 0.000 0.306 98 A C -1.822 175.686 177.584 -0.127 0.000 1.054 98 A CA -0.568 51.459 52.037 -0.018 0.000 0.724 98 A CB 1.203 20.196 19.000 -0.013 0.000 1.267 98 A HN 0.935 nan 8.150 nan 0.000 0.418 99 Y N 2.680 122.912 120.300 -0.113 0.000 2.332 99 Y HA 0.656 5.206 4.550 0.001 0.000 0.326 99 Y C -1.729 174.119 175.900 -0.085 0.000 0.978 99 Y CA -1.806 56.179 58.100 -0.192 0.000 1.205 99 Y CB 0.945 39.296 38.460 -0.182 0.000 1.131 99 Y HN 0.479 nan 8.280 nan 0.000 0.462 100 F N 5.148 124.455 119.950 -1.073 0.000 2.377 100 F HA 0.246 4.773 4.527 0.001 0.000 0.360 100 F C 0.514 175.551 175.800 -1.272 0.000 1.147 100 F CA -1.071 56.076 58.000 -1.422 0.000 1.170 100 F CB 0.273 38.752 39.000 -0.868 0.000 1.339 100 F HN 0.533 nan 8.300 nan 0.000 0.552 101 Q N 3.034 122.304 119.800 -0.884 0.000 2.436 101 Q HA -0.175 4.165 4.340 0.001 0.000 0.326 101 Q C -0.776 175.179 176.000 -0.075 0.000 1.079 101 Q CA 0.445 56.066 55.803 -0.303 0.000 1.049 101 Q CB -0.202 28.674 28.738 0.230 0.000 1.047 101 Q HN 0.441 nan 8.270 nan 0.000 0.386 102 Y N 4.195 124.461 120.300 -0.056 0.000 2.702 102 Y HA 0.040 4.590 4.550 0.001 0.000 0.336 102 Y C 1.219 177.168 175.900 0.082 0.000 1.235 102 Y CA 1.258 59.388 58.100 0.050 0.000 1.492 102 Y CB 0.399 38.948 38.460 0.148 0.000 1.308 102 Y HN 1.073 nan 8.280 nan 0.000 0.589 103 S N 0.675 116.041 115.700 -0.556 0.000 2.608 103 S HA -0.252 4.219 4.470 0.001 0.000 0.256 103 S C -0.377 174.138 174.600 -0.141 0.000 1.270 103 S CA 1.150 59.098 58.200 -0.420 0.000 1.465 103 S CB -2.102 60.885 63.200 -0.354 0.000 1.833 103 S HN 0.732 nan 8.310 nan 0.000 0.641 104 D N 3.923 124.293 120.400 -0.049 0.000 2.229 104 D HA 0.689 5.329 4.640 0.001 0.000 0.249 104 D C -2.354 173.959 176.300 0.022 0.000 1.027 104 D CA -1.448 52.562 54.000 0.016 0.000 0.923 104 D CB 0.823 41.682 40.800 0.098 0.000 1.174 104 D HN 0.238 nan 8.370 nan 0.000 0.443 105 P HA 0.063 nan 4.420 nan 0.000 0.265 105 P C 0.733 178.050 177.300 0.029 0.000 1.187 105 P CA 0.080 63.181 63.100 0.003 0.000 0.766 105 P CB 0.687 32.378 31.700 -0.015 0.000 0.820 106 I N 1.610 122.168 120.570 -0.020 0.000 2.876 106 I HA -0.157 4.013 4.170 0.001 0.000 0.264 106 I C 0.768 176.787 176.117 -0.163 0.000 1.204 106 I CA 1.012 62.258 61.300 -0.091 0.000 1.485 106 I CB 0.008 37.925 38.000 -0.138 0.000 1.103 106 I HN 0.286 nan 8.210 nan 0.000 0.446 107 D N 1.861 122.185 120.400 -0.125 0.000 2.154 107 D HA -0.234 4.406 4.640 0.001 0.000 0.190 107 D C -0.771 175.446 176.300 -0.138 0.000 1.003 107 D CA 1.801 55.712 54.000 -0.148 0.000 0.849 107 D CB -1.740 39.047 40.800 -0.021 0.000 0.942 107 D HN 0.329 nan 8.370 nan 0.000 0.446 108 P HA -0.162 nan 4.420 nan 0.000 0.216 108 P C 0.930 178.011 177.300 -0.366 0.000 1.150 108 P CA 1.160 64.124 63.100 -0.227 0.000 0.837 108 P CB -0.105 31.348 31.700 -0.411 0.000 0.786 109 Y N -0.989 119.080 120.300 -0.384 0.000 2.242 109 Y HA -0.099 4.451 4.550 0.001 0.000 0.291 109 Y C 2.308 177.854 175.900 -0.589 0.000 1.137 109 Y CA 0.824 58.594 58.100 -0.550 0.000 1.181 109 Y CB -1.132 36.656 38.460 -1.121 0.000 0.989 109 Y HN -0.149 nan 8.280 nan 0.000 0.527 110 L N -1.100 119.789 121.223 -0.556 0.000 2.093 110 L HA -0.222 4.119 4.340 0.001 0.000 0.208 110 L C 2.364 179.001 176.870 -0.388 0.000 1.085 110 L CA 1.079 55.480 54.840 -0.733 0.000 0.755 110 L CB -0.645 40.970 42.059 -0.740 0.000 0.904 110 L HN 0.382 nan 8.230 nan 0.000 0.435 111 H N -0.158 118.816 119.070 -0.160 0.000 2.353 111 H HA -0.129 4.428 4.556 0.001 0.000 0.300 111 H C 2.400 177.707 175.328 -0.036 0.000 1.090 111 H CA 1.379 57.394 56.048 -0.055 0.000 1.327 111 H CB -0.030 29.684 29.762 -0.080 0.000 1.383 111 H HN 0.254 nan 8.280 nan 0.000 0.508 112 R N 0.536 121.052 120.500 0.027 0.000 2.070 112 R HA -0.076 4.265 4.340 0.001 0.000 0.233 112 R C 2.554 178.889 176.300 0.058 0.000 1.137 112 R CA 0.850 56.960 56.100 0.017 0.000 0.945 112 R CB -0.271 30.010 30.300 -0.032 0.000 0.845 112 R HN 0.201 nan 8.270 nan 0.000 0.430 113 L N -0.305 120.945 121.223 0.046 0.000 2.083 113 L HA -0.124 4.217 4.340 0.001 0.000 0.209 113 L C 2.412 179.442 176.870 0.268 0.000 1.083 113 L CA 1.435 56.360 54.840 0.142 0.000 0.752 113 L CB -0.650 41.463 42.059 0.090 0.000 0.899 113 L HN 0.496 nan 8.230 nan 0.000 0.433 114 G N -0.355 108.629 108.800 0.307 0.000 2.418 114 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 114 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 114 G C 1.350 176.346 174.900 0.159 0.000 1.158 114 G CA 0.575 45.867 45.100 0.319 0.000 0.771 114 G HN 0.331 nan 8.290 nan 0.000 0.545 115 N N 0.762 119.537 118.700 0.124 0.000 2.120 115 N HA -0.057 4.683 4.740 0.001 0.000 0.188 115 N C 2.246 177.789 175.510 0.055 0.000 1.024 115 N CA 0.840 53.935 53.050 0.076 0.000 0.852 115 N CB -0.250 38.272 38.487 0.058 0.000 1.003 115 N HN 0.357 nan 8.380 nan 0.000 0.424 116 I N 1.106 121.712 120.570 0.060 0.000 2.179 116 I HA -0.243 3.928 4.170 0.001 0.000 0.242 116 I C 2.077 178.201 176.117 0.011 0.000 1.088 116 I CA 0.942 62.259 61.300 0.027 0.000 1.357 116 I CB -0.276 37.752 38.000 0.046 0.000 1.051 116 I HN 0.054 nan 8.210 nan 0.000 0.409 117 L N 0.135 121.388 121.223 0.051 0.000 2.131 117 L HA -0.223 4.117 4.340 0.001 0.000 0.210 117 L C 2.102 178.967 176.870 -0.007 0.000 1.092 117 L CA 1.062 55.913 54.840 0.020 0.000 0.759 117 L CB -0.686 41.399 42.059 0.043 0.000 0.903 117 L HN 0.279 nan 8.230 nan 0.000 0.435 118 D N 0.243 120.650 120.400 0.012 0.000 2.117 118 D HA -0.133 4.508 4.640 0.001 0.000 0.198 118 D C 2.306 178.602 176.300 -0.007 0.000 0.982 118 D CA 1.127 55.130 54.000 0.005 0.000 0.828 118 D CB -0.052 40.762 40.800 0.022 0.000 0.967 118 D HN 0.287 nan 8.370 nan 0.000 0.464 119 R N -0.034 120.461 120.500 -0.007 0.000 2.189 119 R HA 0.096 4.437 4.340 0.001 0.000 0.218 119 R C 1.388 177.648 176.300 -0.065 0.000 1.074 119 R CA 0.385 56.479 56.100 -0.010 0.000 0.991 119 R CB 0.100 30.414 30.300 0.022 0.000 0.883 119 R HN 0.197 nan 8.270 nan 0.000 0.457 120 L N 0.911 122.062 121.223 -0.119 0.000 2.872 120 L HA 0.227 4.567 4.340 0.001 0.000 0.245 120 L C 0.501 177.291 176.870 -0.133 0.000 1.211 120 L CA -0.421 54.276 54.840 -0.238 0.000 1.013 120 L CB 0.074 41.894 42.059 -0.398 0.000 1.326 120 L HN 0.006 nan 8.230 nan 0.000 0.525 121 R N 1.051 121.512 120.500 -0.065 0.000 2.504 121 R HA 0.129 4.469 4.340 0.001 0.000 0.291 121 R C 1.236 177.527 176.300 -0.014 0.000 0.974 121 R CA 1.317 57.398 56.100 -0.032 0.000 1.077 121 R CB 0.197 30.487 30.300 -0.017 0.000 0.926 121 R HN 0.414 nan 8.270 nan 0.000 0.407 122 G N 1.939 110.739 108.800 0.001 0.000 2.217 122 G HA2 -0.307 3.654 3.960 0.001 0.000 0.246 122 G HA3 -0.307 3.654 3.960 0.001 0.000 0.246 122 G C 0.062 174.994 174.900 0.053 0.000 0.990 122 G CA 0.056 45.170 45.100 0.025 0.000 0.627 122 G HN 0.925 nan 8.290 nan 0.000 0.522 123 A N 0.016 122.865 122.820 0.049 0.000 2.257 123 A HA 0.808 5.129 4.320 0.001 0.000 0.289 123 A C 0.602 178.278 177.584 0.152 0.000 1.095 123 A CA -0.261 51.856 52.037 0.133 0.000 0.836 123 A CB 0.444 19.512 19.000 0.114 0.000 1.111 123 A HN 0.482 nan 8.150 nan 0.000 0.497 124 R N 0.053 120.693 120.500 0.233 0.000 2.216 124 R HA 0.479 4.819 4.340 0.001 0.000 0.332 124 R C -1.302 175.146 176.300 0.246 0.000 1.056 124 R CA -0.193 56.025 56.100 0.197 0.000 0.901 124 R CB 0.828 31.235 30.300 0.179 0.000 1.039 124 R HN 0.375 nan 8.270 nan 0.000 0.456 125 V N 3.705 123.726 119.914 0.179 0.000 2.656 125 V HA 0.389 4.510 4.120 0.001 0.000 0.307 125 V C -0.325 175.858 176.094 0.148 0.000 1.051 125 V CA -0.921 61.490 62.300 0.185 0.000 0.893 125 V CB 2.262 34.163 31.823 0.131 0.000 0.999 125 V HN 0.412 nan 8.190 nan 0.000 0.426 126 V N 5.663 125.667 119.914 0.151 0.000 2.448 126 V HA 0.555 4.675 4.120 0.001 0.000 0.295 126 V C -0.444 175.727 176.094 0.128 0.000 1.025 126 V CA -0.364 62.015 62.300 0.132 0.000 0.859 126 V CB 1.856 33.774 31.823 0.158 0.000 0.988 126 V HN 0.714 nan 8.190 nan 0.000 0.431 127 I N 4.119 124.750 120.570 0.101 0.000 2.389 127 I HA 0.422 4.593 4.170 0.001 0.000 0.288 127 I C -0.600 175.540 176.117 0.038 0.000 0.999 127 I CA -0.210 61.136 61.300 0.077 0.000 1.129 127 I CB 1.618 39.667 38.000 0.081 0.000 1.288 127 I HN 0.491 nan 8.210 nan 0.000 0.444 128 C N 6.178 125.499 119.300 0.035 0.000 2.264 128 C HA 0.823 5.284 4.460 0.001 0.000 0.322 128 C C 0.518 175.446 174.990 -0.104 0.000 1.210 128 C CA -0.455 58.570 59.018 0.013 0.000 1.539 128 C CB -0.280 27.517 27.740 0.096 0.000 2.167 128 C HN 0.814 nan 8.230 nan 0.000 0.463 129 A N 2.361 125.047 122.820 -0.224 0.000 2.386 129 A HA 0.687 5.008 4.320 0.001 0.000 0.311 129 A C -0.957 176.335 177.584 -0.487 0.000 1.068 129 A CA -0.289 51.486 52.037 -0.436 0.000 0.743 129 A CB 0.949 19.532 19.000 -0.696 0.000 1.258 129 A HN 0.718 nan 8.150 nan 0.000 0.429 130 D N 2.232 122.334 120.400 -0.498 0.000 2.428 130 D HA 0.254 4.894 4.640 0.001 0.000 0.221 130 D C 1.359 177.304 176.300 -0.593 0.000 1.123 130 D CA 0.470 54.225 54.000 -0.407 0.000 0.869 130 D CB 0.903 41.558 40.800 -0.243 0.000 1.032 130 D HN 0.500 nan 8.370 nan 0.000 0.506 131 T N 0.533 114.748 114.554 -0.565 0.000 3.067 131 T HA -0.055 4.295 4.350 0.001 0.000 0.261 131 T C 0.916 175.550 174.700 -0.110 0.000 1.110 131 T CA -0.151 61.694 62.100 -0.426 0.000 1.113 131 T CB -0.227 68.424 68.868 -0.363 0.000 0.917 131 T HN 0.461 nan 8.240 nan 0.000 0.499 132 N N 1.676 120.307 118.700 -0.114 0.000 2.708 132 N HA -0.145 4.595 4.740 0.001 0.000 0.249 132 N C -0.140 175.389 175.510 0.032 0.000 1.097 132 N CA 0.944 54.013 53.050 0.032 0.000 0.710 132 N CB -1.454 37.128 38.487 0.158 0.000 1.032 132 N HN 0.904 nan 8.380 nan 0.000 0.551 133 A N -0.170 122.634 122.820 -0.027 0.000 2.423 133 A HA 0.749 5.069 4.320 0.001 0.000 0.304 133 A C -0.639 177.025 177.584 0.133 0.000 1.104 133 A CA -0.595 51.511 52.037 0.115 0.000 0.757 133 A CB 1.435 20.624 19.000 0.316 0.000 1.313 133 A HN 0.304 nan 8.150 nan 0.000 0.423 134 H N 0.359 119.721 119.070 0.485 0.000 2.529 134 H HA 0.715 5.271 4.556 0.001 0.000 0.348 134 H C -0.818 174.416 175.328 -0.156 0.000 1.079 134 H CA -0.216 56.050 56.048 0.363 0.000 1.198 134 H CB 1.898 31.897 29.762 0.396 0.000 1.521 134 H HN 0.660 nan 8.280 nan 0.000 0.514 135 S N 2.995 118.232 115.700 -0.773 0.000 2.537 135 S HA 0.223 4.693 4.470 0.001 0.000 0.271 135 S C -2.205 171.703 174.600 -1.153 0.000 1.148 135 S CA -1.281 56.160 58.200 -1.265 0.000 0.868 135 S CB 1.994 64.165 63.200 -1.715 0.000 1.115 135 S HN 0.342 nan 8.310 nan 0.000 0.461 136 P HA -0.013 nan 4.420 nan 0.000 0.225 136 P C 1.622 178.576 177.300 -0.577 0.000 1.148 136 P CA 0.580 63.365 63.100 -0.526 0.000 0.779 136 P CB 0.032 31.516 31.700 -0.361 0.000 0.780 137 L N -1.315 119.493 121.223 -0.693 0.000 2.079 137 L HA -0.102 4.239 4.340 0.001 0.000 0.210 137 L C 1.936 178.509 176.870 -0.496 0.000 1.081 137 L CA 1.709 56.256 54.840 -0.488 0.000 0.752 137 L CB -0.745 41.127 42.059 -0.312 0.000 0.896 137 L HN 0.196 nan 8.230 nan 0.000 0.433 138 W N -2.416 118.614 121.300 -0.451 0.000 2.862 138 W HA 0.345 5.005 4.660 0.001 0.000 0.426 138 W C 0.200 176.467 176.519 -0.420 0.000 0.950 138 W CA -0.617 56.450 57.345 -0.464 0.000 2.150 138 W CB -0.925 28.456 29.460 -0.132 0.000 1.161 138 W HN 0.115 nan 8.180 nan 0.000 0.696 139 H N -1.020 117.954 119.070 -0.159 0.000 2.936 139 H HA -0.181 4.375 4.556 0.001 0.000 0.276 139 H C 0.240 175.230 175.328 -0.564 0.000 1.216 139 H CA 0.971 56.835 56.048 -0.306 0.000 1.132 139 H CB -1.955 27.654 29.762 -0.253 0.000 1.303 139 H HN 0.263 nan 8.280 nan 0.000 0.370 140 S N 0.698 116.261 115.700 -0.229 0.000 2.579 140 S HA 0.366 4.836 4.470 0.001 0.000 0.275 140 S C 1.381 176.072 174.600 0.151 0.000 1.345 140 S CA -0.653 57.648 58.200 0.169 0.000 1.031 140 S CB 1.266 64.731 63.200 0.441 0.000 0.892 140 S HN 0.213 nan 8.310 nan 0.000 0.529 141 L N 2.838 124.092 121.223 0.050 0.000 2.439 141 L HA 0.250 4.591 4.340 0.001 0.000 0.261 141 L C -1.536 175.053 176.870 -0.469 0.000 1.153 141 L CA -2.032 52.644 54.840 -0.274 0.000 0.808 141 L CB 0.195 41.931 42.059 -0.538 0.000 1.126 141 L HN 0.406 nan 8.230 nan 0.000 0.460 142 P HA -0.198 nan 4.420 nan 0.000 0.216 142 P C 1.132 177.991 177.300 -0.735 0.000 1.150 142 P CA 1.394 63.969 63.100 -0.876 0.000 0.843 142 P CB 0.020 31.476 31.700 -0.408 0.000 0.787 143 R N -1.941 118.276 120.500 -0.472 0.000 2.328 143 R HA -0.094 4.247 4.340 0.001 0.000 0.207 143 R C 1.402 177.587 176.300 -0.192 0.000 1.056 143 R CA 1.175 57.094 56.100 -0.302 0.000 1.016 143 R CB -1.039 29.132 30.300 -0.215 0.000 0.872 143 R HN 0.310 nan 8.270 nan 0.000 0.471 144 H N 0.017 118.941 119.070 -0.243 0.000 2.486 144 H HA -0.000 4.556 4.556 0.001 0.000 0.287 144 H C 0.865 176.101 175.328 -0.153 0.000 1.010 144 H CA 1.052 56.981 56.048 -0.198 0.000 1.324 144 H CB 0.051 29.801 29.762 -0.020 0.000 1.446 144 H HN 0.564 nan 8.280 nan 0.000 0.537 145 Y N -1.699 118.642 120.300 0.067 0.000 2.453 145 Y HA 0.525 5.076 4.550 0.001 0.000 0.247 145 Y C -0.024 175.892 175.900 0.027 0.000 1.124 145 Y CA -0.490 57.649 58.100 0.065 0.000 1.243 145 Y CB 0.141 38.645 38.460 0.074 0.000 1.213 145 Y HN -0.252 nan 8.280 nan 0.000 0.523 146 V N 1.483 121.291 119.914 -0.176 0.000 2.555 146 V HA 0.658 4.779 4.120 0.001 0.000 0.302 146 V C 0.936 176.987 176.094 -0.073 0.000 1.038 146 V CA -0.482 61.769 62.300 -0.082 0.000 0.887 146 V CB 0.922 32.646 31.823 -0.165 0.000 0.991 146 V HN 0.579 nan 8.190 nan 0.000 0.434 147 G N 4.105 112.893 108.800 -0.020 0.000 2.160 147 G HA2 -0.216 3.745 3.960 0.001 0.000 0.251 147 G HA3 -0.216 3.745 3.960 0.001 0.000 0.251 147 G C 0.637 175.533 174.900 -0.006 0.000 1.008 147 G CA 0.143 45.232 45.100 -0.018 0.000 0.724 147 G HN 0.545 nan 8.290 nan 0.000 0.514 148 R N -0.022 120.486 120.500 0.013 0.000 2.509 148 R HA 0.481 4.821 4.340 0.001 0.000 0.300 148 R C 1.175 177.502 176.300 0.044 0.000 0.985 148 R CA 0.674 56.790 56.100 0.026 0.000 1.092 148 R CB 0.153 30.468 30.300 0.026 0.000 1.237 148 R HN 1.737 nan 8.270 nan 0.000 0.546 149 G N 0.867 109.692 108.800 0.041 0.000 2.570 149 G HA2 -0.231 3.729 3.960 0.001 0.000 0.686 149 G HA3 -0.231 3.729 3.960 0.001 0.000 0.686 149 G C 0.127 175.057 174.900 0.051 0.000 1.257 149 G CA -0.325 44.800 45.100 0.042 0.000 0.846 149 G HN 0.076 nan 8.290 nan 0.000 0.627 150 Q N -0.236 119.589 119.800 0.042 0.000 2.119 150 Q HA 0.008 4.349 4.340 0.001 0.000 0.201 150 Q C 2.415 178.445 176.000 0.051 0.000 0.972 150 Q CA 2.778 58.607 55.803 0.043 0.000 0.847 150 Q CB -0.139 28.617 28.738 0.030 0.000 0.903 150 Q HN 0.756 nan 8.270 nan 0.000 0.433 151 E N -0.931 119.298 120.200 0.049 0.000 2.051 151 E HA -0.157 4.194 4.350 0.001 0.000 0.192 151 E C 1.988 178.640 176.600 0.087 0.000 0.991 151 E CA 1.507 57.938 56.400 0.052 0.000 0.799 151 E CB -0.090 29.631 29.700 0.034 0.000 0.748 151 E HN 0.196 nan 8.360 nan 0.000 0.449 152 V N 1.589 121.572 119.914 0.115 0.000 2.332 152 V HA -0.284 3.837 4.120 0.001 0.000 0.248 152 V C 2.382 178.579 176.094 0.172 0.000 1.055 152 V CA 1.918 64.327 62.300 0.182 0.000 1.038 152 V CB -0.721 31.216 31.823 0.191 0.000 0.651 152 V HN 0.308 nan 8.190 nan 0.000 0.450 153 A N -0.269 122.628 122.820 0.127 0.000 1.898 153 A HA -0.227 4.093 4.320 0.001 0.000 0.216 153 A C 1.980 179.615 177.584 0.085 0.000 1.181 153 A CA 1.973 54.076 52.037 0.110 0.000 0.620 153 A CB -0.557 18.494 19.000 0.085 0.000 0.819 153 A HN 0.539 nan 8.150 nan 0.000 0.442 154 D N -0.894 119.549 120.400 0.072 0.000 2.144 154 D HA -0.097 4.544 4.640 0.001 0.000 0.200 154 D C 2.088 178.425 176.300 0.062 0.000 0.978 154 D CA 1.017 55.049 54.000 0.055 0.000 0.833 154 D CB -0.309 40.515 40.800 0.041 0.000 0.961 154 D HN 0.458 nan 8.370 nan 0.000 0.470 155 R N 0.652 121.203 120.500 0.085 0.000 2.073 155 R HA -0.079 4.262 4.340 0.001 0.000 0.234 155 R C 2.313 178.690 176.300 0.127 0.000 1.134 155 R CA 1.064 57.224 56.100 0.099 0.000 0.952 155 R CB 0.049 30.426 30.300 0.128 0.000 0.850 155 R HN 0.042 nan 8.270 nan 0.000 0.433 156 R N 0.107 120.690 120.500 0.138 0.000 2.080 156 R HA -0.148 4.192 4.340 0.001 0.000 0.236 156 R C 2.077 178.413 176.300 0.059 0.000 1.137 156 R CA 1.743 57.907 56.100 0.106 0.000 0.943 156 R CB -0.397 29.933 30.300 0.051 0.000 0.846 156 R HN 0.288 nan 8.270 nan 0.000 0.431 157 A N 1.364 124.210 122.820 0.043 0.000 1.883 157 A HA -0.199 4.122 4.320 0.001 0.000 0.217 157 A C 2.069 179.683 177.584 0.050 0.000 1.186 157 A CA 1.843 53.897 52.037 0.028 0.000 0.624 157 A CB -0.406 18.609 19.000 0.025 0.000 0.822 157 A HN 0.409 nan 8.150 nan 0.000 0.444 158 K N -1.672 118.762 120.400 0.056 0.000 2.057 158 K HA -0.152 4.169 4.320 0.001 0.000 0.207 158 K C 2.077 178.739 176.600 0.104 0.000 1.049 158 K CA 1.680 57.999 56.287 0.053 0.000 0.931 158 K CB -0.266 32.241 32.500 0.011 0.000 0.714 158 K HN 0.426 nan 8.250 nan 0.000 0.440 159 M N 1.746 121.430 119.600 0.139 0.000 2.086 159 M HA -0.152 4.328 4.480 0.001 0.000 0.261 159 M C 1.548 178.005 176.300 0.261 0.000 1.067 159 M CA 1.747 57.186 55.300 0.232 0.000 1.116 159 M CB -0.066 32.741 32.600 0.346 0.000 1.348 159 M HN 0.071 nan 8.290 nan 0.000 0.407 160 E N -0.409 119.892 120.200 0.168 0.000 2.110 160 E HA -0.204 4.146 4.350 0.001 0.000 0.193 160 E C 1.637 178.287 176.600 0.083 0.000 0.988 160 E CA 1.333 57.791 56.400 0.096 0.000 0.804 160 E CB -0.260 29.433 29.700 -0.011 0.000 0.745 160 E HN 0.529 nan 8.360 nan 0.000 0.458 161 D N 0.362 120.814 120.400 0.085 0.000 2.117 161 D HA -0.155 4.485 4.640 0.001 0.000 0.197 161 D C 1.609 177.960 176.300 0.086 0.000 0.987 161 D CA 0.730 54.768 54.000 0.064 0.000 0.829 161 D CB -0.358 40.477 40.800 0.058 0.000 0.961 161 D HN 0.078 nan 8.370 nan 0.000 0.460 162 F N 1.328 121.278 119.950 -0.001 0.000 2.069 162 F HA -0.147 4.380 4.527 0.001 0.000 0.298 162 F C 2.191 177.998 175.800 0.011 0.000 1.113 162 F CA 1.202 59.199 58.000 -0.004 0.000 1.214 162 F CB -0.345 38.654 39.000 -0.001 0.000 0.978 162 F HN -0.125 nan 8.300 nan 0.000 0.474 163 I N 0.167 120.809 120.570 0.120 0.000 2.208 163 I HA -0.289 3.881 4.170 0.001 0.000 0.245 163 I C 2.699 178.762 176.117 -0.091 0.000 1.097 163 I CA 1.550 62.858 61.300 0.013 0.000 1.363 163 I CB -1.264 36.809 38.000 0.122 0.000 1.051 163 I HN 0.348 nan 8.210 nan 0.000 0.413 164 G N 0.184 108.950 108.800 -0.057 0.000 2.404 164 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 164 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 164 G C 1.860 176.696 174.900 -0.106 0.000 1.174 164 G CA 0.712 45.771 45.100 -0.069 0.000 0.780 164 G HN 0.484 nan 8.290 nan 0.000 0.537 165 A N 0.431 123.172 122.820 -0.132 0.000 1.933 165 A HA -0.002 4.319 4.320 0.001 0.000 0.218 165 A C 2.315 179.775 177.584 -0.207 0.000 1.175 165 A CA 1.247 53.196 52.037 -0.148 0.000 0.628 165 A CB -0.186 18.733 19.000 -0.134 0.000 0.814 165 A HN 0.214 nan 8.150 nan 0.000 0.444 166 R N -1.048 119.250 120.500 -0.336 0.000 2.317 166 R HA 0.146 4.487 4.340 0.001 0.000 0.208 166 R C -0.127 176.057 176.300 -0.194 0.000 0.914 166 R CA 0.162 56.063 56.100 -0.332 0.000 1.060 166 R CB -0.320 29.618 30.300 -0.603 0.000 1.015 166 R HN 0.614 nan 8.270 nan 0.000 0.498 167 R N 0.790 121.201 120.500 -0.149 0.000 3.333 167 R HA -0.161 4.180 4.340 0.001 0.000 0.256 167 R C -0.457 175.795 176.300 -0.080 0.000 1.010 167 R CA 0.388 56.432 56.100 -0.094 0.000 0.680 167 R CB -2.154 28.104 30.300 -0.069 0.000 1.102 167 R HN 0.162 nan 8.270 nan 0.000 0.440 168 L N 0.053 121.221 121.223 -0.091 0.000 2.379 168 L HA 0.482 4.823 4.340 0.001 0.000 0.269 168 L C 0.731 177.558 176.870 -0.072 0.000 1.084 168 L CA -0.960 53.845 54.840 -0.058 0.000 0.802 168 L CB 1.340 43.380 42.059 -0.032 0.000 1.175 168 L HN -0.164 nan 8.230 nan 0.000 0.448 169 V N 2.379 122.234 119.914 -0.099 0.000 2.435 169 V HA 0.290 4.411 4.120 0.001 0.000 0.290 169 V C 0.040 175.923 176.094 -0.351 0.000 1.030 169 V CA -0.682 61.478 62.300 -0.234 0.000 0.881 169 V CB 1.907 33.546 31.823 -0.306 0.000 0.983 169 V HN 0.378 nan 8.190 nan 0.000 0.445 170 V N 4.909 124.628 119.914 -0.326 0.000 2.406 170 V HA 0.277 4.397 4.120 0.001 0.000 0.272 170 V C 0.858 176.662 176.094 -0.484 0.000 1.043 170 V CA -0.327 61.803 62.300 -0.284 0.000 0.915 170 V CB 0.809 32.572 31.823 -0.101 0.000 0.988 170 V HN 0.893 nan 8.190 nan 0.000 0.466 171 H N 2.208 121.081 119.070 -0.329 0.000 2.575 171 H HA 0.166 4.723 4.556 0.001 0.000 0.267 171 H C 0.468 175.225 175.328 -0.951 0.000 0.966 171 H CA -0.148 55.602 56.048 -0.496 0.000 1.165 171 H CB 0.333 29.805 29.762 -0.484 0.000 1.433 171 H HN 0.580 nan 8.280 nan 0.000 0.544 172 N N 1.599 119.737 118.700 -0.937 0.000 2.359 172 N HA 0.113 4.854 4.740 0.001 0.000 0.261 172 N C -0.142 174.987 175.510 -0.634 0.000 1.267 172 N CA 0.180 52.363 53.050 -1.445 0.000 0.864 172 N CB 0.739 38.953 38.487 -0.456 0.000 1.063 172 N HN 0.260 nan 8.380 nan 0.000 0.474 173 A N 1.517 123.948 122.820 -0.648 0.000 2.306 173 A HA 0.309 4.630 4.320 0.001 0.000 0.314 173 A C -0.026 177.542 177.584 -0.027 0.000 1.164 173 A CA -0.725 51.325 52.037 0.022 0.000 0.822 173 A CB 0.573 19.745 19.000 0.288 0.000 1.130 173 A HN 0.616 nan 8.150 nan 0.000 0.496 174 D N 0.569 120.725 120.400 -0.407 0.000 2.382 174 D HA 0.401 5.042 4.640 0.001 0.000 0.240 174 D C 1.366 177.571 176.300 -0.159 0.000 1.146 174 D CA 1.688 55.280 54.000 -0.681 0.000 0.897 174 D CB 0.722 41.263 40.800 -0.431 0.000 1.197 174 D HN 1.275 nan 8.370 nan 0.000 0.432 175 G N 1.649 110.377 108.800 -0.121 0.000 2.176 175 G HA2 -0.204 3.756 3.960 0.001 0.000 0.253 175 G HA3 -0.204 3.756 3.960 0.001 0.000 0.253 175 G C 0.407 175.249 174.900 -0.097 0.000 0.979 175 G CA 0.272 45.323 45.100 -0.081 0.000 0.641 175 G HN 0.670 nan 8.290 nan 0.000 0.530 176 H N -0.511 118.672 119.070 0.188 0.000 2.517 176 H HA 0.542 5.098 4.556 0.001 0.000 0.346 176 H C 1.199 176.702 175.328 0.292 0.000 1.222 176 H CA -0.489 55.714 56.048 0.258 0.000 1.314 176 H CB 1.026 31.027 29.762 0.398 0.000 1.609 176 H HN 0.138 nan 8.280 nan 0.000 0.571 177 L N 2.035 123.454 121.223 0.327 0.000 2.483 177 L HA 0.060 4.401 4.340 0.001 0.000 0.275 177 L C -1.899 175.062 176.870 0.151 0.000 1.220 177 L CA -1.487 53.472 54.840 0.198 0.000 0.833 177 L CB -0.234 41.894 42.059 0.115 0.000 1.102 177 L HN 0.318 nan 8.230 nan 0.000 0.490 178 P HA -0.010 nan 4.420 nan 0.000 0.269 178 P C 0.494 177.680 177.300 -0.190 0.000 1.215 178 P CA -0.086 62.643 63.100 -0.620 0.000 0.780 178 P CB 0.613 31.972 31.700 -0.568 0.000 0.898 179 T N -1.161 113.335 114.554 -0.098 0.000 3.081 179 T HA 0.137 4.488 4.350 0.001 0.000 0.255 179 T C 0.092 174.871 174.700 0.130 0.000 1.113 179 T CA 0.535 62.694 62.100 0.100 0.000 1.082 179 T CB -0.386 68.609 68.868 0.212 0.000 0.939 179 T HN 0.200 nan 8.240 nan 0.000 0.506 180 F N 1.742 121.577 119.950 -0.191 0.000 2.585 180 F HA 0.674 5.201 4.527 0.001 0.000 0.319 180 F C -1.191 174.454 175.800 -0.258 0.000 1.165 180 F CA -2.139 55.657 58.000 -0.340 0.000 0.949 180 F CB 2.050 40.802 39.000 -0.414 0.000 1.218 180 F HN -0.003 nan 8.300 nan 0.000 0.453 181 S N 4.759 120.327 115.700 -0.219 0.000 2.659 181 S HA 0.821 5.291 4.470 0.001 0.000 0.312 181 S C -0.552 173.812 174.600 -0.393 0.000 1.114 181 S CA 0.089 58.106 58.200 -0.306 0.000 1.063 181 S CB 0.768 63.887 63.200 -0.135 0.000 0.996 181 S HN 0.940 nan 8.310 nan 0.000 0.478 182 T N 1.153 115.428 114.554 -0.465 0.000 2.693 182 T HA 0.738 5.088 4.350 0.001 0.000 0.278 182 T C 1.267 175.835 174.700 -0.219 0.000 0.994 182 T CA -0.187 61.697 62.100 -0.361 0.000 1.033 182 T CB 0.725 69.290 68.868 -0.505 0.000 1.342 182 T HN 0.600 nan 8.240 nan 0.000 0.538 183 A N 0.435 123.161 122.820 -0.157 0.000 2.067 183 A HA 0.011 4.331 4.320 0.001 0.000 0.219 183 A C 1.943 179.469 177.584 -0.095 0.000 1.158 183 A CA 0.981 52.958 52.037 -0.100 0.000 0.661 183 A CB -0.999 17.960 19.000 -0.067 0.000 0.801 183 A HN 0.754 nan 8.150 nan 0.000 0.452 184 N N -0.322 118.302 118.700 -0.127 0.000 2.463 184 N HA 0.211 4.951 4.740 0.001 0.000 0.181 184 N C 0.903 176.355 175.510 -0.097 0.000 1.078 184 N CA 1.125 54.117 53.050 -0.097 0.000 0.902 184 N CB 0.362 38.791 38.487 -0.098 0.000 0.970 184 N HN 0.612 nan 8.380 nan 0.000 0.451 185 G N 0.222 108.940 108.800 -0.137 0.000 2.334 185 G HA2 -0.073 3.888 3.960 0.001 0.000 0.315 185 G HA3 -0.073 3.888 3.960 0.001 0.000 0.315 185 G C -1.725 173.073 174.900 -0.170 0.000 1.284 185 G CA -0.846 44.192 45.100 -0.104 0.000 0.985 185 G HN 0.074 nan 8.290 nan 0.000 0.504 186 E N -0.227 119.914 120.200 -0.098 0.000 2.191 186 E HA 0.672 5.022 4.350 0.001 0.000 0.274 186 E C 0.030 176.542 176.600 -0.146 0.000 0.948 186 E CA -0.202 56.113 56.400 -0.141 0.000 0.802 186 E CB 1.883 31.533 29.700 -0.082 0.000 1.137 186 E HN 0.872 nan 8.360 nan 0.000 0.397 187 S N 1.119 116.700 115.700 -0.199 0.000 2.671 187 S HA 0.540 5.011 4.470 0.001 0.000 0.277 187 S C -1.462 173.133 174.600 -0.009 0.000 1.165 187 S CA -0.887 57.249 58.200 -0.106 0.000 0.822 187 S CB 0.660 63.867 63.200 0.012 0.000 1.150 187 S HN 0.420 nan 8.310 nan 0.000 0.479 188 Y N 0.975 121.489 120.300 0.356 0.000 2.426 188 Y HA 0.554 5.104 4.550 0.001 0.000 0.325 188 Y C 0.772 176.943 175.900 0.452 0.000 0.989 188 Y CA -0.950 57.419 58.100 0.448 0.000 1.284 188 Y CB 1.674 40.477 38.460 0.571 0.000 1.104 188 Y HN 0.698 nan 8.280 nan 0.000 0.481 189 V N -3.116 116.985 119.914 0.312 0.000 3.451 189 V HA 0.329 4.449 4.120 0.001 0.000 0.288 189 V C -0.155 175.815 176.094 -0.206 0.000 1.502 189 V CA -0.034 62.292 62.300 0.044 0.000 1.026 189 V CB 0.705 32.540 31.823 0.021 0.000 0.840 189 V HN 0.444 nan 8.190 nan 0.000 0.437 190 D N 2.178 122.529 120.400 -0.081 0.000 2.313 190 D HA 0.522 5.162 4.640 0.001 0.000 0.239 190 D C -0.610 175.588 176.300 -0.170 0.000 1.142 190 D CA 0.233 54.154 54.000 -0.131 0.000 0.847 190 D CB 2.605 43.418 40.800 0.022 0.000 1.082 190 D HN 0.241 nan 8.370 nan 0.000 0.480 191 V N 2.108 121.811 119.914 -0.351 0.000 2.628 191 V HA 0.378 4.498 4.120 0.001 0.000 0.306 191 V C 0.408 176.411 176.094 -0.153 0.000 1.045 191 V CA -0.647 61.439 62.300 -0.357 0.000 0.905 191 V CB 2.159 33.526 31.823 -0.760 0.000 0.997 191 V HN 0.439 nan 8.190 nan 0.000 0.436 192 T N 5.920 120.431 114.554 -0.072 0.000 2.788 192 T HA 0.738 5.089 4.350 0.001 0.000 0.296 192 T C -0.572 174.091 174.700 -0.063 0.000 1.009 192 T CA -0.209 61.862 62.100 -0.048 0.000 0.949 192 T CB 0.655 69.513 68.868 -0.018 0.000 0.946 192 T HN 0.301 nan 8.240 nan 0.000 0.453 193 L N 2.256 123.473 121.223 -0.009 0.000 2.279 193 L HA 0.922 5.262 4.340 0.001 0.000 0.262 193 L C 0.224 177.170 176.870 0.125 0.000 1.019 193 L CA -0.723 54.145 54.840 0.046 0.000 0.823 193 L CB 1.979 44.051 42.059 0.022 0.000 1.358 193 L HN 0.739 nan 8.230 nan 0.000 0.432 194 S N -2.197 113.587 115.700 0.140 0.000 2.588 194 S HA 0.695 5.166 4.470 0.001 0.000 0.269 194 S C -0.611 174.052 174.600 0.104 0.000 1.157 194 S CA -0.392 57.901 58.200 0.155 0.000 0.824 194 S CB 1.161 64.507 63.200 0.243 0.000 1.126 194 S HN 0.784 nan 8.310 nan 0.000 0.464 195 T N -0.788 113.822 114.554 0.093 0.000 2.828 195 T HA 0.671 5.022 4.350 0.001 0.000 0.290 195 T C 0.809 175.548 174.700 0.065 0.000 1.019 195 T CA -0.095 62.039 62.100 0.057 0.000 1.031 195 T CB -0.042 68.861 68.868 0.057 0.000 1.001 195 T HN 1.344 nan 8.240 nan 0.000 0.531 196 R N -0.214 120.307 120.500 0.035 0.000 2.570 196 R HA 0.509 4.850 4.340 0.001 0.000 0.277 196 R C 1.603 177.937 176.300 0.055 0.000 1.039 196 R CA 0.223 56.344 56.100 0.036 0.000 1.065 196 R CB -1.515 28.793 30.300 0.012 0.000 0.964 196 R HN 2.054 nan 8.270 nan 0.000 0.428 197 G N 0.098 108.938 108.800 0.067 0.000 2.339 197 G HA2 -0.203 3.757 3.960 0.001 0.000 0.209 197 G HA3 -0.203 3.757 3.960 0.001 0.000 0.209 197 G C 0.287 175.240 174.900 0.087 0.000 1.015 197 G CA -0.023 45.119 45.100 0.070 0.000 0.635 197 G HN 1.285 nan 8.290 nan 0.000 0.499 198 V N 2.436 122.412 119.914 0.104 0.000 2.529 198 V HA 0.537 4.657 4.120 0.001 0.000 0.292 198 V C 1.170 177.315 176.094 0.085 0.000 1.028 198 V CA 0.813 63.172 62.300 0.099 0.000 1.074 198 V CB 0.610 32.493 31.823 0.101 0.000 0.958 198 V HN 0.943 nan 8.190 nan 0.000 0.481 199 R N 4.420 124.961 120.500 0.068 0.000 2.202 199 R HA 0.631 4.972 4.340 0.001 0.000 0.334 199 R C -0.767 175.534 176.300 0.002 0.000 1.036 199 R CA -0.341 55.793 56.100 0.056 0.000 0.878 199 R CB 0.885 31.230 30.300 0.076 0.000 1.067 199 R HN 0.593 nan 8.270 nan 0.000 0.457 200 V N 2.771 122.624 119.914 -0.100 0.000 2.417 200 V HA 0.668 4.788 4.120 0.001 0.000 0.291 200 V C 0.223 176.338 176.094 0.035 0.000 1.024 200 V CA -0.228 61.984 62.300 -0.147 0.000 0.861 200 V CB 1.624 33.005 31.823 -0.736 0.000 0.985 200 V HN 1.113 nan 8.190 nan 0.000 0.436 201 S N 2.351 118.132 115.700 0.134 0.000 2.634 201 S HA 0.725 5.196 4.470 0.001 0.000 0.296 201 S C -0.120 174.601 174.600 0.202 0.000 1.104 201 S CA -0.605 57.688 58.200 0.155 0.000 0.920 201 S CB 1.918 65.189 63.200 0.117 0.000 1.111 201 S HN 0.634 nan 8.310 nan 0.000 0.493 202 E N -1.311 119.001 120.200 0.185 0.000 2.660 202 E HA -0.189 4.162 4.350 0.001 0.000 0.260 202 E C -0.803 175.919 176.600 0.204 0.000 1.122 202 E CA 0.986 57.489 56.400 0.172 0.000 0.755 202 E CB -1.893 27.870 29.700 0.106 0.000 1.345 202 E HN 0.630 nan 8.360 nan 0.000 0.421 203 W N 1.678 123.027 121.300 0.080 0.000 2.295 203 W HA 0.117 4.778 4.660 0.001 0.000 0.335 203 W C 1.074 177.511 176.519 -0.136 0.000 1.351 203 W CA 0.836 58.204 57.345 0.039 0.000 1.273 203 W CB 0.331 29.779 29.460 -0.020 0.000 1.214 203 W HN 0.178 nan 8.180 nan 0.000 0.563 204 R N 3.356 123.392 120.500 -0.772 0.000 2.690 204 R HA 0.659 4.999 4.340 0.001 0.000 0.269 204 R C -2.227 173.552 176.300 -0.869 0.000 1.037 204 R CA -1.175 54.432 56.100 -0.821 0.000 0.877 204 R CB 0.849 31.045 30.300 -0.173 0.000 1.255 204 R HN 0.176 nan 8.270 nan 0.000 0.467 205 V N 1.611 121.246 119.914 -0.465 0.000 2.398 205 V HA 0.495 4.615 4.120 0.001 0.000 0.286 205 V C 0.331 176.386 176.094 -0.066 0.000 1.026 205 V CA -0.239 61.916 62.300 -0.243 0.000 0.868 205 V CB 1.422 33.231 31.823 -0.024 0.000 0.982 205 V HN 0.988 nan 8.190 nan 0.000 0.443 206 T N 0.569 115.075 114.554 -0.081 0.000 2.927 206 T HA 0.430 4.780 4.350 0.001 0.000 0.286 206 T C 0.187 174.876 174.700 -0.018 0.000 1.040 206 T CA -0.829 61.249 62.100 -0.037 0.000 1.010 206 T CB 1.825 70.659 68.868 -0.057 0.000 1.177 206 T HN 0.411 nan 8.240 nan 0.000 0.546 207 N N 0.171 118.865 118.700 -0.011 0.000 2.275 207 N HA 0.111 4.851 4.740 0.001 0.000 0.236 207 N C 0.908 176.411 175.510 -0.012 0.000 1.154 207 N CA -0.135 52.911 53.050 -0.006 0.000 0.866 207 N CB 0.566 39.053 38.487 -0.001 0.000 1.093 207 N HN 0.567 nan 8.380 nan 0.000 0.515 208 E N 0.497 120.685 120.200 -0.021 0.000 2.110 208 E HA -0.065 4.286 4.350 0.001 0.000 0.193 208 E C 0.770 177.357 176.600 -0.023 0.000 0.988 208 E CA 0.546 56.931 56.400 -0.026 0.000 0.804 208 E CB -0.053 29.625 29.700 -0.036 0.000 0.745 208 E HN 0.072 nan 8.360 nan 0.000 0.458 209 S N 0.342 116.031 115.700 -0.017 0.000 2.601 209 S HA 0.119 4.589 4.470 0.001 0.000 0.271 209 S C 1.158 175.756 174.600 -0.003 0.000 1.305 209 S CA 0.045 58.238 58.200 -0.012 0.000 1.022 209 S CB 1.045 64.241 63.200 -0.006 0.000 0.940 209 S HN 0.159 nan 8.310 nan 0.000 0.525 210 S N 2.612 118.308 115.700 -0.006 0.000 2.593 210 S HA 0.110 4.580 4.470 0.001 0.000 0.217 210 S C 0.891 175.499 174.600 0.012 0.000 0.966 210 S CA 0.007 58.205 58.200 -0.003 0.000 0.914 210 S CB -0.219 62.972 63.200 -0.014 0.000 0.776 210 S HN 0.585 nan 8.310 nan 0.000 0.523 211 S N 0.943 116.659 115.700 0.026 0.000 2.589 211 S HA 0.134 4.605 4.470 0.001 0.000 0.265 211 S C 0.691 175.346 174.600 0.092 0.000 1.342 211 S CA -0.339 57.897 58.200 0.061 0.000 1.005 211 S CB 0.334 63.575 63.200 0.069 0.000 0.909 211 S HN 0.316 nan 8.310 nan 0.000 0.555 212 D N 0.500 120.986 120.400 0.143 0.000 2.269 212 D HA 0.015 4.656 4.640 0.001 0.000 0.208 212 D C 0.424 176.841 176.300 0.196 0.000 0.963 212 D CA 1.002 55.089 54.000 0.146 0.000 0.864 212 D CB -0.197 40.720 40.800 0.195 0.000 0.936 212 D HN 0.555 nan 8.370 nan 0.000 0.505 213 H N 0.676 119.849 119.070 0.172 0.000 2.551 213 H HA 0.306 4.863 4.556 0.001 0.000 0.358 213 H C 0.605 175.959 175.328 0.043 0.000 1.151 213 H CA 0.001 56.110 56.048 0.101 0.000 1.374 213 H CB 1.064 30.768 29.762 -0.097 0.000 1.473 213 H HN -0.158 nan 8.280 nan 0.000 0.574 214 R N 1.769 122.354 120.500 0.142 0.000 2.407 214 R HA 0.144 4.484 4.340 0.001 0.000 0.303 214 R C -0.362 175.954 176.300 0.027 0.000 0.981 214 R CA -1.145 54.993 56.100 0.062 0.000 0.905 214 R CB 1.510 31.832 30.300 0.038 0.000 1.099 214 R HN 0.270 nan 8.270 nan 0.000 0.459 215 L N 4.350 125.567 121.223 -0.010 0.000 2.513 215 L HA 0.149 4.490 4.340 0.001 0.000 0.272 215 L C -0.505 176.301 176.870 -0.107 0.000 1.187 215 L CA 0.780 55.591 54.840 -0.048 0.000 0.895 215 L CB 0.147 42.173 42.059 -0.054 0.000 1.147 215 L HN 0.483 nan 8.230 nan 0.000 0.483 216 I N 5.579 126.073 120.570 -0.126 0.000 2.385 216 I HA 0.434 4.605 4.170 0.001 0.000 0.294 216 I C -0.566 175.416 176.117 -0.226 0.000 0.988 216 I CA -0.623 60.519 61.300 -0.263 0.000 1.265 216 I CB 1.644 39.540 38.000 -0.173 0.000 1.388 216 I HN 0.342 nan 8.210 nan 0.000 0.480 217 V N 6.824 126.541 119.914 -0.328 0.000 2.789 217 V HA 0.619 4.739 4.120 0.001 0.000 0.311 217 V C -0.748 175.256 176.094 -0.150 0.000 1.073 217 V CA -0.589 61.559 62.300 -0.255 0.000 0.921 217 V CB 1.867 33.562 31.823 -0.212 0.000 1.009 217 V HN 0.684 nan 8.190 nan 0.000 0.426 218 F N 0.969 120.807 119.950 -0.187 0.000 2.773 218 F HA 0.927 5.454 4.527 0.001 0.000 0.314 218 F C -0.134 175.626 175.800 -0.067 0.000 1.160 218 F CA -0.782 57.167 58.000 -0.086 0.000 0.920 218 F CB 1.382 40.408 39.000 0.044 0.000 1.323 218 F HN 0.697 nan 8.300 nan 0.000 0.457 219 G N 0.484 109.391 108.800 0.179 0.000 2.453 219 G HA2 0.679 4.639 3.960 0.001 0.000 0.323 219 G HA3 0.679 4.639 3.960 0.001 0.000 0.323 219 G C -2.108 172.883 174.900 0.152 0.000 1.198 219 G CA -1.211 43.912 45.100 0.038 0.000 0.959 219 G HN 0.741 nan 8.290 nan 0.000 0.482 220 V N 0.071 120.009 119.914 0.039 0.000 2.876 220 V HA 0.826 4.946 4.120 0.001 0.000 0.312 220 V C 0.758 176.912 176.094 0.098 0.000 1.085 220 V CA -0.415 61.933 62.300 0.080 0.000 0.945 220 V CB 1.906 33.772 31.823 0.071 0.000 1.017 220 V HN 1.049 nan 8.190 nan 0.000 0.428 221 G N 1.161 110.065 108.800 0.173 0.000 2.511 221 G HA2 0.639 4.600 3.960 0.001 0.000 0.316 221 G HA3 0.639 4.600 3.960 0.001 0.000 0.316 221 G C 0.244 175.374 174.900 0.384 0.000 1.210 221 G CA -0.040 45.230 45.100 0.284 0.000 0.969 221 G HN 1.062 nan 8.290 nan 0.000 0.492 222 G N 0.000 109.020 108.800 0.367 0.000 5.446 222 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 222 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 222 G CA 0.000 45.229 45.100 0.216 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925