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 2zh0_1_K DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.799 174.700 0.165 0.000 1.109 2 T CA 0.000 62.200 62.100 0.167 0.000 1.349 2 T CB 0.000 68.911 68.868 0.071 0.000 0.612 3 L N 1.850 123.105 121.223 0.053 0.000 2.474 3 L HA 0.618 4.958 4.340 0.001 0.000 0.259 3 L C 1.326 178.163 176.870 -0.055 0.000 1.232 3 L CA -0.205 54.562 54.840 -0.122 0.000 0.821 3 L CB 0.029 41.969 42.059 -0.199 0.000 1.108 3 L HN 1.038 nan 8.230 nan 0.000 0.495 4 H N -0.695 118.334 119.070 -0.068 0.000 2.600 4 H HA 0.388 4.945 4.556 0.001 0.000 0.357 4 H C 0.282 175.600 175.328 -0.016 0.000 1.106 4 H CA -0.977 55.057 56.048 -0.023 0.000 1.193 4 H CB 1.109 30.868 29.762 -0.005 0.000 1.594 4 H HN 0.614 nan 8.280 nan 0.000 0.526 5 K N 0.655 121.050 120.400 -0.008 0.000 2.442 5 K HA -0.069 4.251 4.320 0.001 0.000 0.200 5 K C 0.670 177.276 176.600 0.010 0.000 1.045 5 K CA 1.586 57.870 56.287 -0.005 0.000 0.937 5 K CB 0.370 32.868 32.500 -0.003 0.000 0.757 5 K HN 0.661 nan 8.250 nan 0.000 0.474 6 E N -0.611 119.605 120.200 0.028 0.000 2.526 6 E HA 0.093 4.444 4.350 0.001 0.000 0.208 6 E C 0.454 177.127 176.600 0.122 0.000 0.997 6 E CA 0.038 56.473 56.400 0.058 0.000 0.961 6 E CB 0.557 30.285 29.700 0.047 0.000 1.030 6 E HN 0.301 nan 8.360 nan 0.000 0.483 7 R N -0.654 119.919 120.500 0.122 0.000 2.538 7 R HA 0.307 4.647 4.340 0.001 0.000 0.372 7 R C -0.173 176.216 176.300 0.149 0.000 0.950 7 R CA -0.429 55.829 56.100 0.263 0.000 1.168 7 R CB 0.200 30.663 30.300 0.270 0.000 1.542 7 R HN -0.158 nan 8.270 nan 0.000 0.536 8 R N 1.865 122.368 120.500 0.005 0.000 2.540 8 R HA 0.066 4.406 4.340 0.001 0.000 0.317 8 R C 1.252 177.476 176.300 -0.125 0.000 1.233 8 R CA -0.023 56.026 56.100 -0.084 0.000 1.003 8 R CB 0.203 30.457 30.300 -0.077 0.000 1.034 8 R HN 0.279 nan 8.270 nan 0.000 0.483 9 I N 2.171 122.638 120.570 -0.173 0.000 2.163 9 I HA -0.235 3.936 4.170 0.001 0.000 0.243 9 I C 1.983 177.942 176.117 -0.264 0.000 1.085 9 I CA 1.944 63.043 61.300 -0.336 0.000 1.347 9 I CB -0.139 37.698 38.000 -0.272 0.000 1.044 9 I HN 0.718 nan 8.210 nan 0.000 0.408 10 G N 0.462 109.170 108.800 -0.153 0.000 2.421 10 G HA2 -0.308 3.653 3.960 0.001 0.000 0.216 10 G HA3 -0.308 3.653 3.960 0.001 0.000 0.216 10 G C 1.790 176.641 174.900 -0.081 0.000 1.171 10 G CA 0.840 45.882 45.100 -0.096 0.000 0.775 10 G HN 0.406 nan 8.290 nan 0.000 0.543 11 R N -0.481 119.972 120.500 -0.078 0.000 2.091 11 R HA -0.013 4.327 4.340 0.001 0.000 0.238 11 R C 2.424 178.672 176.300 -0.085 0.000 1.136 11 R CA 1.115 57.181 56.100 -0.056 0.000 0.959 11 R CB -0.309 29.960 30.300 -0.052 0.000 0.856 11 R HN 0.328 nan 8.270 nan 0.000 0.437 12 L N 0.713 121.845 121.223 -0.151 0.000 2.056 12 L HA -0.111 4.230 4.340 0.001 0.000 0.207 12 L C 2.579 179.327 176.870 -0.203 0.000 1.078 12 L CA 1.982 56.702 54.840 -0.200 0.000 0.749 12 L CB -0.492 41.363 42.059 -0.341 0.000 0.901 12 L HN 0.306 nan 8.230 nan 0.000 0.433 13 S N -1.987 113.583 115.700 -0.217 0.000 2.423 13 S HA -0.109 4.362 4.470 0.001 0.000 0.231 13 S C 1.900 176.442 174.600 -0.097 0.000 1.014 13 S CA 1.147 59.247 58.200 -0.166 0.000 0.965 13 S CB -0.743 62.364 63.200 -0.155 0.000 0.785 13 S HN 0.166 nan 8.310 nan 0.000 0.495 14 V N 1.749 121.626 119.914 -0.063 0.000 2.331 14 V HA 0.048 4.169 4.120 0.001 0.000 0.242 14 V C 2.509 178.593 176.094 -0.016 0.000 1.034 14 V CA 1.322 63.623 62.300 0.002 0.000 1.027 14 V CB -0.807 31.090 31.823 0.124 0.000 0.667 14 V HN 0.397 nan 8.190 nan 0.000 0.457 15 L N -0.402 120.800 121.223 -0.035 0.000 2.129 15 L HA -0.233 4.108 4.340 0.001 0.000 0.212 15 L C 2.404 179.239 176.870 -0.058 0.000 1.087 15 L CA 1.455 56.265 54.840 -0.049 0.000 0.757 15 L CB -0.512 41.518 42.059 -0.050 0.000 0.896 15 L HN 0.373 nan 8.230 nan 0.000 0.434 16 L N -0.533 120.650 121.223 -0.066 0.000 1.976 16 L HA -0.211 4.129 4.340 0.001 0.000 0.209 16 L C 2.273 179.109 176.870 -0.056 0.000 1.071 16 L CA 1.689 56.491 54.840 -0.062 0.000 0.746 16 L CB -0.561 41.452 42.059 -0.077 0.000 0.890 16 L HN 0.085 nan 8.230 nan 0.000 0.432 17 L N -0.602 120.589 121.223 -0.053 0.000 2.191 17 L HA -0.093 4.247 4.340 0.001 0.000 0.212 17 L C 1.629 178.463 176.870 -0.061 0.000 1.103 17 L CA 1.585 56.404 54.840 -0.035 0.000 0.769 17 L CB -0.422 41.632 42.059 -0.009 0.000 0.908 17 L HN 0.300 nan 8.230 nan 0.000 0.438 18 L N -0.441 120.715 121.223 -0.113 0.000 2.912 18 L HA 0.221 4.562 4.340 0.001 0.000 0.240 18 L C -0.186 176.605 176.870 -0.132 0.000 1.262 18 L CA -0.161 54.550 54.840 -0.214 0.000 1.058 18 L CB -0.428 41.480 42.059 -0.252 0.000 1.383 18 L HN 0.299 nan 8.230 nan 0.000 0.512 19 N N -0.953 117.702 118.700 -0.075 0.000 2.647 19 N HA 0.421 5.161 4.740 0.001 0.000 0.266 19 N C -0.118 175.376 175.510 -0.028 0.000 1.373 19 N CA -0.068 52.952 53.050 -0.049 0.000 0.807 19 N CB 1.424 39.884 38.487 -0.045 0.000 1.513 19 N HN -0.040 nan 8.380 nan 0.000 0.505 20 E N 0.000 120.189 120.200 -0.020 0.000 2.947 20 E HA 0.619 4.969 4.350 0.001 0.000 0.229 20 E C -0.022 176.571 176.600 -0.011 0.000 1.158 20 E CA -0.414 55.980 56.400 -0.010 0.000 1.441 20 E CB 0.092 29.789 29.700 -0.004 0.000 1.414 20 E HN 0.724 nan 8.360 nan 0.000 0.432 27 V N 0.902 120.821 119.914 0.009 0.000 2.250 27 V HA -0.314 3.807 4.120 0.001 0.000 0.253 27 V C 2.128 178.252 176.094 0.049 0.000 1.065 27 V CA 2.731 65.046 62.300 0.024 0.000 1.039 27 V CB -0.549 31.283 31.823 0.014 0.000 0.647 27 V HN 0.857 nan 8.190 nan 0.000 0.446 28 E N 0.042 120.265 120.200 0.039 0.000 2.072 28 E HA -0.134 4.216 4.350 0.001 0.000 0.190 28 E C 2.581 179.215 176.600 0.057 0.000 0.982 28 E CA 1.563 57.989 56.400 0.044 0.000 0.803 28 E CB -0.388 29.330 29.700 0.029 0.000 0.755 28 E HN 0.821 nan 8.360 nan 0.000 0.453 29 E N 0.936 121.169 120.200 0.054 0.000 2.077 29 E HA -0.141 4.209 4.350 0.001 0.000 0.193 29 E C 2.117 178.784 176.600 0.113 0.000 0.989 29 E CA 1.167 57.605 56.400 0.064 0.000 0.800 29 E CB -0.693 29.036 29.700 0.048 0.000 0.746 29 E HN 0.043 nan 8.360 nan 0.000 0.452 30 L N 0.750 122.055 121.223 0.137 0.000 2.093 30 L HA -0.004 4.336 4.340 0.001 0.000 0.208 30 L C 2.428 179.498 176.870 0.334 0.000 1.085 30 L CA 1.917 56.922 54.840 0.275 0.000 0.755 30 L CB -0.273 41.872 42.059 0.144 0.000 0.904 30 L HN 0.394 nan 8.230 nan 0.000 0.435 31 E N -0.913 119.399 120.200 0.186 0.000 2.418 31 E HA -0.164 4.186 4.350 0.001 0.000 0.197 31 E C 2.387 179.036 176.600 0.081 0.000 1.026 31 E CA 0.717 57.200 56.400 0.139 0.000 0.862 31 E CB -0.002 29.754 29.700 0.093 0.000 0.799 31 E HN 0.504 nan 8.360 nan 0.000 0.518 32 R N 1.269 121.813 120.500 0.075 0.000 2.119 32 R HA -0.034 4.307 4.340 0.001 0.000 0.222 32 R C 0.291 176.589 176.300 -0.003 0.000 1.088 32 R CA 1.338 57.458 56.100 0.033 0.000 0.984 32 R CB -0.571 29.751 30.300 0.036 0.000 0.884 32 R HN 0.045 nan 8.270 nan 0.000 0.447 33 D N -0.393 120.004 120.400 -0.004 0.000 2.392 33 D HA 0.392 5.032 4.640 0.001 0.000 0.228 33 D C 0.389 176.456 176.300 -0.388 0.000 1.074 33 D CA -0.103 53.807 54.000 -0.150 0.000 0.838 33 D CB 1.475 42.221 40.800 -0.090 0.000 1.067 33 D HN 0.309 nan 8.370 nan 0.000 0.511 34 G N 2.238 110.817 108.800 -0.369 0.000 2.186 34 G HA2 -0.175 3.786 3.960 0.001 0.000 0.281 34 G HA3 -0.175 3.786 3.960 0.001 0.000 0.281 34 G C -0.628 174.016 174.900 -0.427 0.000 0.554 34 G CA 0.075 44.969 45.100 -0.344 0.000 1.846 34 G HN 0.455 nan 8.290 nan 0.000 0.523 35 W N -0.600 120.717 121.300 0.027 0.000 2.587 35 W HA 0.593 5.253 4.660 0.001 0.000 0.324 35 W C 0.293 176.831 176.519 0.031 0.000 1.040 35 W CA -1.190 56.174 57.345 0.031 0.000 1.222 35 W CB 1.511 30.986 29.460 0.025 0.000 1.381 35 W HN 0.279 nan 8.180 nan 0.000 0.483 36 K N 2.494 123.080 120.400 0.309 0.000 2.262 36 K HA 0.630 4.950 4.320 0.001 0.000 0.282 36 K C -0.960 175.741 176.600 0.168 0.000 1.066 36 K CA -0.543 55.857 56.287 0.189 0.000 0.901 36 K CB 0.838 33.425 32.500 0.145 0.000 1.089 36 K HN 0.441 nan 8.250 nan 0.000 0.476 37 V N 1.527 121.515 119.914 0.123 0.000 2.513 37 V HA 0.572 4.692 4.120 0.001 0.000 0.299 37 V C -0.105 176.022 176.094 0.055 0.000 1.035 37 V CA -1.158 61.187 62.300 0.076 0.000 0.889 37 V CB 1.218 33.076 31.823 0.059 0.000 0.988 37 V HN 1.019 nan 8.190 nan 0.000 0.440 38 C N 6.289 125.617 119.300 0.047 0.000 2.634 38 C HA 0.914 5.374 4.460 0.001 0.000 0.313 38 C C -1.199 173.786 174.990 -0.008 0.000 1.198 38 C CA -0.432 58.615 59.018 0.049 0.000 1.605 38 C CB 1.096 28.905 27.740 0.116 0.000 2.196 38 C HN 0.832 nan 8.230 nan 0.000 0.486 39 L N 4.009 125.177 121.223 -0.091 0.000 2.482 39 L HA 0.918 5.258 4.340 0.001 0.000 0.263 39 L C -0.017 176.572 176.870 -0.467 0.000 0.957 39 L CA 0.440 55.128 54.840 -0.254 0.000 0.836 39 L CB 1.977 43.941 42.059 -0.159 0.000 1.324 39 L HN 1.089 nan 8.230 nan 0.000 0.406 40 G N 1.347 109.556 108.800 -0.985 0.000 2.673 40 G HA2 0.700 4.660 3.960 0.001 0.000 0.292 40 G HA3 0.700 4.660 3.960 0.001 0.000 0.292 40 G C -1.988 172.341 174.900 -0.951 0.000 1.450 40 G CA -0.109 44.325 45.100 -1.110 0.000 0.837 40 G HN 0.593 nan 8.290 nan 0.000 0.505 41 K N -0.637 119.553 120.400 -0.351 0.000 2.376 41 K HA 0.888 5.208 4.320 0.001 0.000 0.257 41 K C -1.208 175.434 176.600 0.070 0.000 0.939 41 K CA -0.719 55.507 56.287 -0.101 0.000 0.809 41 K CB 2.068 34.523 32.500 -0.075 0.000 1.121 41 K HN 1.752 nan 8.250 nan 0.000 0.425 42 V N 1.318 121.324 119.914 0.154 0.000 2.638 42 V HA 0.895 5.016 4.120 0.001 0.000 0.306 42 V C -0.143 175.982 176.094 0.052 0.000 1.052 42 V CA -0.201 62.173 62.300 0.124 0.000 0.885 42 V CB 1.779 33.702 31.823 0.165 0.000 0.999 42 V HN 1.216 nan 8.190 nan 0.000 0.424 43 G N 3.556 112.367 108.800 0.018 0.000 2.644 43 G HA2 0.646 4.606 3.960 0.001 0.000 0.300 43 G HA3 0.646 4.606 3.960 0.001 0.000 0.300 43 G C -0.906 173.984 174.900 -0.016 0.000 1.395 43 G CA -0.104 44.993 45.100 -0.004 0.000 0.964 43 G HN 1.028 nan 8.290 nan 0.000 0.511 44 S N 1.637 117.322 115.700 -0.024 0.000 2.596 44 S HA 0.506 4.977 4.470 0.001 0.000 0.270 44 S C 0.551 175.135 174.600 -0.027 0.000 1.155 44 S CA -0.665 57.516 58.200 -0.032 0.000 0.827 44 S CB 1.686 64.853 63.200 -0.055 0.000 1.130 44 S HN 0.430 nan 8.310 nan 0.000 0.467 45 M N 1.499 121.088 119.600 -0.017 0.000 2.428 45 M HA 0.289 4.769 4.480 0.001 0.000 0.239 45 M C -0.875 175.431 176.300 0.010 0.000 1.121 45 M CA 0.382 55.679 55.300 -0.006 0.000 1.019 45 M CB 0.230 32.831 32.600 0.002 0.000 1.485 45 M HN 0.434 nan 8.290 nan 0.000 0.484 46 D N -0.383 120.018 120.400 0.002 0.000 2.629 46 D HA 0.331 4.972 4.640 0.001 0.000 0.250 46 D C 0.266 176.556 176.300 -0.017 0.000 1.126 46 D CA -0.097 53.934 54.000 0.051 0.000 0.852 46 D CB 1.934 42.801 40.800 0.110 0.000 1.335 46 D HN 0.017 nan 8.370 nan 0.000 0.518 47 A N 2.077 124.914 122.820 0.029 0.000 1.968 47 A HA -0.184 4.136 4.320 0.001 0.000 0.217 47 A C 1.599 179.169 177.584 -0.023 0.000 1.169 47 A CA 1.386 53.409 52.037 -0.024 0.000 0.638 47 A CB -0.898 18.086 19.000 -0.026 0.000 0.812 47 A HN 0.793 nan 8.150 nan 0.000 0.446 48 H N -1.196 117.850 119.070 -0.040 0.000 2.518 48 H HA 0.095 4.652 4.556 0.001 0.000 0.289 48 H C 1.591 176.903 175.328 -0.026 0.000 1.051 48 H CA 1.582 57.617 56.048 -0.023 0.000 1.280 48 H CB -0.001 29.757 29.762 -0.007 0.000 1.380 48 H HN 0.399 nan 8.280 nan 0.000 0.566 49 K N 0.364 120.435 120.400 -0.548 0.000 2.242 49 K HA 0.071 4.392 4.320 0.001 0.000 0.200 49 K C 1.990 178.464 176.600 -0.211 0.000 1.050 49 K CA 0.764 56.805 56.287 -0.410 0.000 0.981 49 K CB 0.497 32.749 32.500 -0.412 0.000 0.795 49 K HN 0.170 nan 8.250 nan 0.000 0.477 50 V N 2.040 121.847 119.914 -0.179 0.000 2.358 50 V HA -0.221 3.900 4.120 0.001 0.000 0.246 50 V C 2.175 178.132 176.094 -0.228 0.000 1.047 50 V CA 1.578 63.776 62.300 -0.171 0.000 1.035 50 V CB -0.404 31.333 31.823 -0.142 0.000 0.658 50 V HN 0.217 nan 8.190 nan 0.000 0.452 51 I N 0.612 121.072 120.570 -0.184 0.000 2.315 51 I HA -0.190 3.981 4.170 0.001 0.000 0.248 51 I C 2.634 178.673 176.117 -0.130 0.000 1.117 51 I CA 1.411 62.607 61.300 -0.173 0.000 1.404 51 I CB -0.572 37.363 38.000 -0.109 0.000 1.071 51 I HN 0.262 nan 8.210 nan 0.000 0.419 52 A N 0.727 123.485 122.820 -0.103 0.000 1.930 52 A HA -0.088 4.233 4.320 0.001 0.000 0.217 52 A C 2.539 180.080 177.584 -0.072 0.000 1.175 52 A CA 1.680 53.677 52.037 -0.066 0.000 0.627 52 A CB -0.749 18.210 19.000 -0.068 0.000 0.815 52 A HN 0.408 nan 8.150 nan 0.000 0.443 53 A N -0.149 122.610 122.820 -0.102 0.000 1.930 53 A HA -0.027 4.294 4.320 0.001 0.000 0.217 53 A C 2.089 179.617 177.584 -0.093 0.000 1.175 53 A CA 1.440 53.451 52.037 -0.044 0.000 0.627 53 A CB -0.542 18.464 19.000 0.010 0.000 0.815 53 A HN 0.479 nan 8.150 nan 0.000 0.443 54 I N -0.713 119.634 120.570 -0.372 0.000 2.252 54 I HA -0.220 3.950 4.170 0.001 0.000 0.245 54 I C 2.541 178.565 176.117 -0.156 0.000 1.102 54 I CA 1.584 62.574 61.300 -0.518 0.000 1.385 54 I CB -0.230 37.350 38.000 -0.701 0.000 1.064 54 I HN 0.503 nan 8.210 nan 0.000 0.414 55 E N 0.543 120.683 120.200 -0.101 0.000 2.077 55 E HA -0.211 4.139 4.350 0.001 0.000 0.193 55 E C 2.051 178.661 176.600 0.016 0.000 0.989 55 E CA 1.925 58.313 56.400 -0.021 0.000 0.800 55 E CB 0.089 29.791 29.700 0.003 0.000 0.746 55 E HN 0.415 nan 8.360 nan 0.000 0.452 56 T N 0.594 115.160 114.554 0.020 0.000 2.737 56 T HA -0.080 4.270 4.350 0.001 0.000 0.265 56 T C 1.910 176.653 174.700 0.071 0.000 1.038 56 T CA 1.255 63.380 62.100 0.043 0.000 1.144 56 T CB -0.316 68.575 68.868 0.039 0.000 0.866 56 T HN 0.312 nan 8.240 nan 0.000 0.434 57 A N 1.330 124.220 122.820 0.117 0.000 1.978 57 A HA -0.101 4.220 4.320 0.001 0.000 0.220 57 A C 2.547 180.211 177.584 0.132 0.000 1.170 57 A CA 1.916 54.053 52.037 0.167 0.000 0.636 57 A CB -0.699 18.521 19.000 0.368 0.000 0.810 57 A HN 0.445 nan 8.150 nan 0.000 0.448 58 S N -0.690 115.075 115.700 0.108 0.000 2.425 58 S HA -0.023 4.447 4.470 0.001 0.000 0.225 58 S C 1.814 176.453 174.600 0.064 0.000 1.024 58 S CA 1.082 59.332 58.200 0.084 0.000 0.951 58 S CB -0.060 63.175 63.200 0.059 0.000 0.796 58 S HN 0.640 nan 8.310 nan 0.000 0.498 59 K N 1.567 122.000 120.400 0.055 0.000 2.228 59 K HA 0.018 4.338 4.320 0.001 0.000 0.202 59 K C 2.575 179.203 176.600 0.047 0.000 1.051 59 K CA 1.120 57.435 56.287 0.048 0.000 0.960 59 K CB -0.206 32.320 32.500 0.043 0.000 0.743 59 K HN 0.338 nan 8.250 nan 0.000 0.458 60 K N 1.600 122.031 120.400 0.051 0.000 1.967 60 K HA -0.068 4.253 4.320 0.001 0.000 0.212 60 K C 1.672 178.299 176.600 0.045 0.000 1.044 60 K CA 1.742 58.057 56.287 0.046 0.000 0.942 60 K CB -1.054 31.474 32.500 0.048 0.000 0.726 60 K HN 0.372 nan 8.250 nan 0.000 0.440 61 S N -1.124 114.607 115.700 0.052 0.000 2.632 61 S HA 0.432 4.902 4.470 0.001 0.000 0.267 61 S C 1.813 176.445 174.600 0.052 0.000 1.193 61 S CA -0.102 58.127 58.200 0.048 0.000 1.003 61 S CB 0.620 63.849 63.200 0.048 0.000 1.073 61 S HN 0.675 nan 8.310 nan 0.000 0.553 62 G N -0.255 108.578 108.800 0.054 0.000 2.479 62 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 62 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 62 G C 1.160 176.099 174.900 0.065 0.000 1.115 62 G CA 0.837 45.971 45.100 0.057 0.000 0.757 62 G HN 0.510 nan 8.290 nan 0.000 0.560 63 V N 0.783 120.741 119.914 0.073 0.000 2.231 63 V HA -0.058 4.062 4.120 0.001 0.000 0.248 63 V C 1.428 177.565 176.094 0.071 0.000 1.054 63 V CA 1.737 64.087 62.300 0.083 0.000 1.015 63 V CB -0.430 31.445 31.823 0.087 0.000 0.638 63 V HN 0.478 nan 8.190 nan 0.000 0.444 64 I N -0.097 120.509 120.570 0.060 0.000 2.647 64 I HA 0.436 4.606 4.170 0.001 0.000 0.295 64 I C -0.814 175.330 176.117 0.045 0.000 1.078 64 I CA -0.993 60.337 61.300 0.050 0.000 1.048 64 I CB 1.957 39.984 38.000 0.044 0.000 1.239 64 I HN 0.238 nan 8.210 nan 0.000 0.421 65 Q N 4.141 123.966 119.800 0.040 0.000 2.283 65 Q HA 0.118 4.458 4.340 0.001 0.000 0.301 65 Q C 0.949 176.974 176.000 0.042 0.000 1.063 65 Q CA 0.256 56.082 55.803 0.038 0.000 0.952 65 Q CB 0.555 29.313 28.738 0.034 0.000 1.166 65 Q HN 0.649 nan 8.270 nan 0.000 0.381 66 S N 1.355 117.079 115.700 0.040 0.000 2.341 66 S HA -0.020 4.451 4.470 0.001 0.000 0.216 66 S C 0.748 175.375 174.600 0.045 0.000 1.034 66 S CA 0.877 59.102 58.200 0.042 0.000 0.964 66 S CB -0.108 63.113 63.200 0.035 0.000 0.882 66 S HN 0.795 nan 8.310 nan 0.000 0.469 67 E N 0.910 121.133 120.200 0.040 0.000 2.354 67 E HA 0.501 4.852 4.350 0.001 0.000 0.269 67 E C 0.419 177.050 176.600 0.052 0.000 1.036 67 E CA -0.173 56.252 56.400 0.040 0.000 0.876 67 E CB -0.337 29.381 29.700 0.030 0.000 1.009 67 E HN 0.879 nan 8.360 nan 0.000 0.416 68 G N -0.247 108.591 108.800 0.065 0.000 2.662 68 G HA2 -0.087 3.873 3.960 0.001 0.000 0.686 68 G HA3 -0.087 3.873 3.960 0.001 0.000 0.686 68 G C 0.061 175.059 174.900 0.162 0.000 1.271 68 G CA 0.158 45.312 45.100 0.091 0.000 0.816 68 G HN 1.369 nan 8.290 nan 0.000 0.608 69 Y N 0.971 121.275 120.300 0.008 0.000 2.396 69 Y HA 0.209 4.760 4.550 0.000 0.000 0.292 69 Y C 2.847 178.774 175.900 0.045 0.000 1.128 69 Y CA 1.701 59.813 58.100 0.020 0.000 1.194 69 Y CB -0.383 38.076 38.460 -0.003 0.000 1.124 69 Y HN 0.789 nan 8.280 nan 0.000 0.543 70 R N 0.840 121.323 120.500 -0.029 0.000 2.162 70 R HA -0.316 4.024 4.340 0.001 0.000 0.245 70 R C 2.190 178.438 176.300 -0.087 0.000 1.129 70 R CA 3.269 59.299 56.100 -0.117 0.000 0.940 70 R CB -0.604 29.667 30.300 -0.049 0.000 0.875 70 R HN 0.470 nan 8.270 nan 0.000 0.437 71 E N -0.258 119.927 120.200 -0.026 0.000 2.106 71 E HA -0.127 4.223 4.350 0.001 0.000 0.192 71 E C 1.852 178.452 176.600 -0.000 0.000 0.984 71 E CA 1.343 57.736 56.400 -0.012 0.000 0.806 71 E CB -0.844 28.864 29.700 0.014 0.000 0.750 71 E HN 0.532 nan 8.360 nan 0.000 0.458 72 S N -0.830 114.887 115.700 0.029 0.000 2.383 72 S HA -0.206 4.264 4.470 0.001 0.000 0.227 72 S C 2.085 176.702 174.600 0.029 0.000 1.026 72 S CA 1.242 59.479 58.200 0.062 0.000 0.981 72 S CB -0.461 62.829 63.200 0.150 0.000 0.818 72 S HN 0.761 nan 8.310 nan 0.000 0.472 73 H N 0.740 119.671 119.070 -0.231 0.000 2.423 73 H HA 0.043 4.600 4.556 0.000 0.000 0.297 73 H C 2.093 177.390 175.328 -0.051 0.000 1.075 73 H CA 1.406 57.271 56.048 -0.305 0.000 1.342 73 H CB -0.300 28.990 29.762 -0.786 0.000 1.395 73 H HN 0.506 nan 8.280 nan 0.000 0.530 74 A N 0.880 123.683 122.820 -0.028 0.000 1.930 74 A HA -0.094 4.226 4.320 0.001 0.000 0.217 74 A C 2.434 179.987 177.584 -0.052 0.000 1.175 74 A CA 1.065 53.054 52.037 -0.080 0.000 0.627 74 A CB -0.604 18.316 19.000 -0.134 0.000 0.815 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 L N -1.952 119.255 121.223 -0.027 0.000 2.240 75 L HA -0.002 4.339 4.340 0.001 0.000 0.211 75 L C 2.149 178.991 176.870 -0.046 0.000 1.106 75 L CA 1.620 56.445 54.840 -0.025 0.000 0.793 75 L CB -0.611 41.444 42.059 -0.008 0.000 0.927 75 L HN 0.515 nan 8.230 nan 0.000 0.446 76 Y N -0.836 119.356 120.300 -0.180 0.000 2.163 76 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 76 Y C 2.604 178.336 175.900 -0.281 0.000 1.136 76 Y CA 1.959 59.903 58.100 -0.261 0.000 1.147 76 Y CB -0.206 38.038 38.460 -0.361 0.000 0.987 76 Y HN 0.292 nan 8.280 nan 0.000 0.509 77 H N -0.700 118.324 119.070 -0.078 0.000 2.491 77 H HA 0.014 4.570 4.556 0.000 0.000 0.290 77 H C 2.158 177.414 175.328 -0.120 0.000 1.050 77 H CA 0.991 56.975 56.048 -0.107 0.000 1.309 77 H CB -0.194 29.499 29.762 -0.116 0.000 1.392 77 H HN 0.525 nan 8.280 nan 0.000 0.554 78 A N 0.377 123.182 122.820 -0.026 0.000 1.970 78 A HA -0.071 4.250 4.320 0.001 0.000 0.216 78 A C 2.500 180.030 177.584 -0.089 0.000 1.170 78 A CA 1.329 53.349 52.037 -0.028 0.000 0.645 78 A CB -0.443 18.550 19.000 -0.013 0.000 0.816 78 A HN 0.283 nan 8.150 nan 0.000 0.447 79 T N 0.361 114.807 114.554 -0.179 0.000 2.777 79 T HA -0.097 4.253 4.350 0.001 0.000 0.266 79 T C 1.995 176.541 174.700 -0.257 0.000 1.040 79 T CA 1.523 63.480 62.100 -0.238 0.000 1.141 79 T CB -0.280 68.403 68.868 -0.309 0.000 0.868 79 T HN 0.367 nan 8.240 nan 0.000 0.444 80 M N 1.131 120.530 119.600 -0.335 0.000 2.117 80 M HA -0.079 4.401 4.480 0.001 0.000 0.262 80 M C 2.294 178.564 176.300 -0.049 0.000 1.065 80 M CA 1.593 56.730 55.300 -0.272 0.000 1.114 80 M CB -0.728 31.693 32.600 -0.297 0.000 1.361 80 M HN 0.342 nan 8.290 nan 0.000 0.408 81 E N 0.503 120.730 120.200 0.045 0.000 2.153 81 E HA -0.128 4.222 4.350 0.001 0.000 0.194 81 E C 2.082 178.743 176.600 0.102 0.000 0.988 81 E CA 1.180 57.676 56.400 0.161 0.000 0.811 81 E CB -0.075 29.677 29.700 0.086 0.000 0.746 81 E HN 0.503 nan 8.360 nan 0.000 0.466 82 A N 0.966 123.783 122.820 -0.004 0.000 1.929 82 A HA -0.079 4.241 4.320 0.001 0.000 0.216 82 A C 2.095 179.651 177.584 -0.047 0.000 1.176 82 A CA 0.682 52.693 52.037 -0.044 0.000 0.628 82 A CB -0.402 18.542 19.000 -0.094 0.000 0.816 82 A HN 0.132 nan 8.150 nan 0.000 0.444 83 L N -1.328 119.842 121.223 -0.087 0.000 2.456 83 L HA -0.144 4.196 4.340 0.001 0.000 0.224 83 L C 2.273 179.081 176.870 -0.104 0.000 1.148 83 L CA 0.860 55.628 54.840 -0.119 0.000 0.825 83 L CB -0.523 41.422 42.059 -0.189 0.000 0.937 83 L HN 0.502 nan 8.230 nan 0.000 0.450 84 H N -0.676 118.374 119.070 -0.033 0.000 2.326 84 H HA -0.091 4.466 4.556 0.000 0.000 0.301 84 H C 2.273 177.611 175.328 0.017 0.000 1.081 84 H CA 1.496 57.541 56.048 -0.005 0.000 1.334 84 H CB -0.114 29.649 29.762 0.002 0.000 1.385 84 H HN 0.296 nan 8.280 nan 0.000 0.504 85 G N -0.374 108.517 108.800 0.153 0.000 2.443 85 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 85 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 85 G C 1.652 176.618 174.900 0.111 0.000 1.131 85 G CA 1.027 46.206 45.100 0.132 0.000 0.775 85 G HN 0.237 nan 8.290 nan 0.000 0.547 86 V N 1.292 121.242 119.914 0.060 0.000 2.302 86 V HA -0.108 4.013 4.120 0.001 0.000 0.243 86 V C 3.228 179.345 176.094 0.039 0.000 1.036 86 V CA 2.388 64.713 62.300 0.043 0.000 1.020 86 V CB -0.578 31.241 31.823 -0.007 0.000 0.657 86 V HN 0.599 nan 8.190 nan 0.000 0.453 87 T N -2.703 111.856 114.554 0.009 0.000 3.035 87 T HA 0.014 4.365 4.350 0.001 0.000 0.259 87 T C 0.957 175.677 174.700 0.033 0.000 1.078 87 T CA 0.020 62.120 62.100 0.001 0.000 1.132 87 T CB -0.191 68.645 68.868 -0.053 0.000 0.900 87 T HN 0.378 nan 8.240 nan 0.000 0.480 88 R N 1.343 121.881 120.500 0.063 0.000 3.079 88 R HA -0.101 4.240 4.340 0.001 0.000 0.254 88 R C 1.073 177.418 176.300 0.076 0.000 0.900 88 R CA 0.231 56.383 56.100 0.086 0.000 0.641 88 R CB -1.782 28.566 30.300 0.078 0.000 1.307 88 R HN 0.864 nan 8.270 nan 0.000 0.477 89 G N -0.508 108.349 108.800 0.095 0.000 2.981 89 G HA2 -0.206 3.754 3.960 0.001 0.000 0.198 89 G HA3 -0.206 3.754 3.960 0.001 0.000 0.198 89 G C -0.722 174.208 174.900 0.050 0.000 1.806 89 G CA -0.145 45.001 45.100 0.077 0.000 1.374 89 G HN 0.267 nan 8.290 nan 0.000 0.555 90 E N 0.833 121.045 120.200 0.019 0.000 2.155 90 E HA 0.469 4.819 4.350 0.001 0.000 0.264 90 E C -0.329 176.249 176.600 -0.036 0.000 0.886 90 E CA -0.653 55.745 56.400 -0.004 0.000 0.752 90 E CB 1.566 31.269 29.700 0.004 0.000 1.133 90 E HN 0.431 nan 8.360 nan 0.000 0.414 91 M N 4.852 124.410 119.600 -0.071 0.000 3.709 91 M HA 0.171 4.652 4.480 0.001 0.000 0.197 91 M C -1.215 175.050 176.300 -0.059 0.000 1.511 91 M CA 0.309 55.548 55.300 -0.103 0.000 1.688 91 M CB -0.477 32.023 32.600 -0.167 0.000 1.109 91 M HN 0.297 nan 8.290 nan 0.000 0.561 92 L N 0.744 121.944 121.223 -0.037 0.000 2.422 92 L HA 0.434 4.774 4.340 0.001 0.000 0.264 92 L C -0.576 176.284 176.870 -0.017 0.000 0.984 92 L CA -0.804 54.023 54.840 -0.020 0.000 0.819 92 L CB 2.041 44.093 42.059 -0.012 0.000 1.330 92 L HN 0.306 nan 8.230 nan 0.000 0.410 93 L N 1.191 122.407 121.223 -0.011 0.000 3.211 93 L HA 0.424 4.764 4.340 0.001 0.000 0.175 93 L C 2.054 178.918 176.870 -0.009 0.000 1.378 93 L CA 1.404 56.236 54.840 -0.013 0.000 0.987 93 L CB -1.075 40.974 42.059 -0.015 0.000 1.457 93 L HN 0.692 nan 8.230 nan 0.000 0.628 94 G N -1.148 107.651 108.800 -0.002 0.000 2.432 94 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 94 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 94 G C 1.501 176.401 174.900 -0.000 0.000 1.135 94 G CA 1.165 46.265 45.100 0.000 0.000 0.767 94 G HN 0.366 nan 8.290 nan 0.000 0.550 95 S N 0.081 115.781 115.700 0.001 0.000 2.419 95 S HA 0.074 4.545 4.470 0.001 0.000 0.233 95 S C 1.677 176.275 174.600 -0.004 0.000 1.016 95 S CA 0.491 58.690 58.200 -0.002 0.000 0.974 95 S CB -0.069 63.130 63.200 -0.003 0.000 0.786 95 S HN 0.295 nan 8.310 nan 0.000 0.492 96 L N 1.190 122.410 121.223 -0.005 0.000 2.872 96 L HA 0.376 4.716 4.340 0.001 0.000 0.245 96 L C -0.067 176.798 176.870 -0.008 0.000 1.211 96 L CA -0.226 54.611 54.840 -0.005 0.000 1.013 96 L CB 0.126 42.182 42.059 -0.004 0.000 1.326 96 L HN 0.118 nan 8.230 nan 0.000 0.525 97 L N 1.758 122.976 121.223 -0.009 0.000 3.597 97 L HA -0.248 4.093 4.340 0.001 0.000 0.440 97 L C 0.293 177.151 176.870 -0.020 0.000 1.277 97 L CA 1.041 55.874 54.840 -0.013 0.000 0.852 97 L CB -0.906 41.146 42.059 -0.011 0.000 1.708 97 L HN 0.617 nan 8.230 nan 0.000 0.885 98 R N -1.645 118.842 120.500 -0.022 0.000 2.740 98 R HA 0.880 5.220 4.340 0.001 0.000 0.273 98 R C -0.652 175.629 176.300 -0.032 0.000 0.998 98 R CA -0.385 55.695 56.100 -0.034 0.000 0.900 98 R CB 2.072 32.349 30.300 -0.039 0.000 1.223 98 R HN 0.084 nan 8.270 nan 0.000 0.466 99 T N 0.564 115.093 114.554 -0.041 0.000 2.906 99 T HA 0.589 4.939 4.350 0.001 0.000 0.295 99 T C -1.001 173.672 174.700 -0.045 0.000 1.075 99 T CA -0.579 61.499 62.100 -0.037 0.000 1.005 99 T CB 1.722 70.571 68.868 -0.032 0.000 1.136 99 T HN 0.596 nan 8.240 nan 0.000 0.498 100 V N 0.420 120.311 119.914 -0.039 0.000 2.715 100 V HA 1.003 5.123 4.120 0.001 0.000 0.310 100 V C 0.171 176.242 176.094 -0.038 0.000 1.054 100 V CA -0.783 61.491 62.300 -0.042 0.000 0.928 100 V CB 1.673 33.473 31.823 -0.037 0.000 1.007 100 V HN 1.094 nan 8.190 nan 0.000 0.437 101 G N 3.676 112.447 108.800 -0.049 0.000 3.114 101 G HA2 0.626 4.586 3.960 0.001 0.000 0.320 101 G HA3 0.626 4.586 3.960 0.001 0.000 0.320 101 G C -1.008 173.861 174.900 -0.051 0.000 1.453 101 G CA -0.460 44.614 45.100 -0.043 0.000 1.084 101 G HN 0.716 nan 8.290 nan 0.000 0.516 102 L N 1.788 123.005 121.223 -0.009 0.000 2.322 102 L HA 0.564 4.905 4.340 0.001 0.000 0.281 102 L C 0.530 177.440 176.870 0.067 0.000 1.014 102 L CA -0.901 53.951 54.840 0.020 0.000 0.815 102 L CB 2.254 44.347 42.059 0.056 0.000 1.247 102 L HN 0.315 nan 8.230 nan 0.000 0.421 103 R N 2.589 123.126 120.500 0.063 0.000 2.404 103 R HA 0.583 4.923 4.340 0.001 0.000 0.291 103 R C -1.124 175.253 176.300 0.129 0.000 1.025 103 R CA -0.385 55.744 56.100 0.049 0.000 0.991 103 R CB 1.225 31.581 30.300 0.093 0.000 1.053 103 R HN 0.448 nan 8.270 nan 0.000 0.479 104 F N -0.228 119.722 119.950 0.000 0.000 2.578 104 F HA 0.822 5.349 4.527 0.001 0.000 0.311 104 F C -1.281 174.503 175.800 -0.026 0.000 1.094 104 F CA -1.232 56.754 58.000 -0.023 0.000 0.923 104 F CB 1.644 40.620 39.000 -0.041 0.000 1.230 104 F HN 0.487 nan 8.300 nan 0.000 0.450 105 A N 2.424 125.347 122.820 0.172 0.000 2.386 105 A HA 0.860 5.181 4.320 0.001 0.000 0.311 105 A C -1.814 175.833 177.584 0.104 0.000 1.068 105 A CA -0.898 51.181 52.037 0.071 0.000 0.743 105 A CB 1.789 20.780 19.000 -0.015 0.000 1.258 105 A HN 0.942 nan 8.150 nan 0.000 0.429 106 V N 2.543 122.508 119.914 0.084 0.000 2.525 106 V HA 0.508 4.628 4.120 0.001 0.000 0.299 106 V C -1.056 175.051 176.094 0.023 0.000 1.034 106 V CA -0.354 61.985 62.300 0.064 0.000 0.863 106 V CB 1.276 33.164 31.823 0.108 0.000 0.999 106 V HN 0.755 nan 8.190 nan 0.000 0.423 107 L N 4.675 125.889 121.223 -0.016 0.000 2.346 107 L HA 0.709 5.049 4.340 0.001 0.000 0.276 107 L C -0.100 176.830 176.870 0.100 0.000 1.006 107 L CA -0.210 54.611 54.840 -0.033 0.000 0.817 107 L CB 1.829 43.701 42.059 -0.311 0.000 1.272 107 L HN 0.639 nan 8.230 nan 0.000 0.421 108 R N 1.714 122.364 120.500 0.251 0.000 2.621 108 R HA 0.844 5.184 4.340 0.001 0.000 0.292 108 R C -0.744 175.873 176.300 0.528 0.000 0.969 108 R CA -0.210 56.083 56.100 0.323 0.000 0.887 108 R CB 1.953 32.377 30.300 0.207 0.000 1.180 108 R HN 0.806 nan 8.270 nan 0.000 0.450 109 G N 1.939 111.040 108.800 0.502 0.000 2.341 109 G HA2 -0.054 3.907 3.960 0.001 0.000 0.293 109 G HA3 -0.054 3.907 3.960 0.001 0.000 0.293 109 G C -1.909 173.213 174.900 0.371 0.000 1.298 109 G CA -0.904 44.391 45.100 0.324 0.000 0.868 109 G HN 0.496 nan 8.290 nan 0.000 0.540 110 N N 1.217 119.991 118.700 0.124 0.000 2.420 110 N HA 0.482 5.222 4.740 0.001 0.000 0.249 110 N C -1.373 174.204 175.510 0.112 0.000 1.033 110 N CA -1.978 51.198 53.050 0.211 0.000 0.944 110 N CB 1.931 40.510 38.487 0.153 0.000 1.113 110 N HN 0.186 nan 8.380 nan 0.000 0.502 111 P HA 0.091 nan 4.420 nan 0.000 0.251 111 P C -0.592 176.495 177.300 -0.356 0.000 1.223 111 P CA 0.448 63.468 63.100 -0.132 0.000 0.796 111 P CB 0.154 31.632 31.700 -0.370 0.000 1.068 112 Y N -0.595 119.687 120.300 -0.030 0.000 2.488 112 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 112 Y C 2.337 178.232 175.900 -0.009 0.000 1.204 112 Y CA -0.217 57.858 58.100 -0.042 0.000 1.229 112 Y CB 0.243 38.666 38.460 -0.061 0.000 1.274 112 Y HN -0.251 nan 8.280 nan 0.000 0.493 113 E N 0.365 120.660 120.200 0.158 0.000 2.268 113 E HA -0.058 4.292 4.350 0.001 0.000 0.195 113 E C 0.893 177.539 176.600 0.076 0.000 0.995 113 E CA 1.087 57.537 56.400 0.083 0.000 0.836 113 E CB -0.120 29.617 29.700 0.061 0.000 0.763 113 E HN 0.338 nan 8.360 nan 0.000 0.491 114 S N -0.431 115.329 115.700 0.101 0.000 2.499 114 S HA 0.320 4.790 4.470 0.001 0.000 0.279 114 S C 0.771 175.422 174.600 0.085 0.000 1.219 114 S CA -0.275 57.967 58.200 0.071 0.000 1.062 114 S CB 1.293 64.522 63.200 0.049 0.000 0.978 114 S HN 0.344 nan 8.310 nan 0.000 0.489 115 E N 3.663 123.897 120.200 0.057 0.000 2.209 115 E HA -0.065 4.285 4.350 0.001 0.000 0.196 115 E C 1.936 178.576 176.600 0.067 0.000 0.993 115 E CA 1.483 57.915 56.400 0.055 0.000 0.819 115 E CB -0.218 29.501 29.700 0.030 0.000 0.745 115 E HN 0.742 nan 8.360 nan 0.000 0.477 116 A N 0.616 123.471 122.820 0.058 0.000 2.067 116 A HA -0.144 4.176 4.320 0.001 0.000 0.219 116 A C 1.782 179.411 177.584 0.074 0.000 1.158 116 A CA 1.044 53.110 52.037 0.049 0.000 0.661 116 A CB -0.254 18.761 19.000 0.026 0.000 0.801 116 A HN 0.079 nan 8.150 nan 0.000 0.452 117 E N -0.398 119.875 120.200 0.121 0.000 2.204 117 E HA 0.115 4.465 4.350 0.001 0.000 0.194 117 E C 1.391 178.175 176.600 0.307 0.000 0.989 117 E CA 0.764 57.292 56.400 0.213 0.000 0.824 117 E CB -0.628 29.219 29.700 0.245 0.000 0.756 117 E HN 0.739 nan 8.360 nan 0.000 0.477 118 G N 1.527 110.469 108.800 0.236 0.000 2.741 118 G HA2 -0.219 3.742 3.960 0.001 0.000 0.222 118 G HA3 -0.219 3.742 3.960 0.001 0.000 0.222 118 G C -0.732 174.348 174.900 0.300 0.000 1.364 118 G CA -0.174 45.038 45.100 0.187 0.000 0.866 118 G HN 0.119 nan 8.290 nan 0.000 0.555 119 D N -0.345 120.169 120.400 0.191 0.000 2.341 119 D HA 0.529 5.169 4.640 0.001 0.000 0.245 119 D C -0.183 176.256 176.300 0.232 0.000 1.106 119 D CA 0.586 54.735 54.000 0.248 0.000 0.905 119 D CB 0.718 41.609 40.800 0.151 0.000 1.202 119 D HN 0.404 nan 8.370 nan 0.000 0.426 120 W N 0.894 122.316 121.300 0.204 0.000 2.864 120 W HA 0.550 5.210 4.660 0.000 0.000 0.343 120 W C -0.345 176.265 176.519 0.152 0.000 1.109 120 W CA -0.821 56.641 57.345 0.196 0.000 1.192 120 W CB 1.272 30.875 29.460 0.237 0.000 1.426 120 W HN 0.107 nan 8.180 nan 0.000 0.529 121 I N 2.564 123.319 120.570 0.308 0.000 2.406 121 I HA 0.690 4.860 4.170 0.001 0.000 0.290 121 I C -0.677 175.532 176.117 0.154 0.000 0.999 121 I CA -0.626 60.782 61.300 0.181 0.000 1.124 121 I CB 0.892 38.944 38.000 0.086 0.000 1.289 121 I HN 0.478 nan 8.210 nan 0.000 0.441 122 A N 7.386 130.260 122.820 0.090 0.000 2.304 122 A HA 0.705 5.026 4.320 0.001 0.000 0.314 122 A C -1.199 176.386 177.584 0.001 0.000 1.187 122 A CA -0.464 51.593 52.037 0.034 0.000 0.810 122 A CB 1.149 20.135 19.000 -0.024 0.000 1.183 122 A HN 0.444 nan 8.150 nan 0.000 0.487 123 V N 2.730 122.638 119.914 -0.010 0.000 2.357 123 V HA 0.465 4.585 4.120 0.001 0.000 0.284 123 V C 0.162 176.220 176.094 -0.060 0.000 1.018 123 V CA -0.268 62.017 62.300 -0.026 0.000 0.841 123 V CB 1.291 33.082 31.823 -0.054 0.000 0.991 123 V HN 0.858 nan 8.190 nan 0.000 0.437 124 S N 6.180 121.849 115.700 -0.051 0.000 2.472 124 S HA 0.800 5.270 4.470 0.001 0.000 0.303 124 S C -0.587 173.972 174.600 -0.069 0.000 1.099 124 S CA -0.568 57.556 58.200 -0.126 0.000 1.077 124 S CB 1.312 64.431 63.200 -0.136 0.000 1.031 124 S HN 0.526 nan 8.310 nan 0.000 0.487 125 L N 3.415 124.541 121.223 -0.162 0.000 2.385 125 L HA 0.645 4.985 4.340 0.001 0.000 0.273 125 L C -1.154 175.702 176.870 -0.024 0.000 0.990 125 L CA -0.865 53.949 54.840 -0.044 0.000 0.821 125 L CB 1.429 43.456 42.059 -0.054 0.000 1.279 125 L HN 0.744 nan 8.230 nan 0.000 0.412 126 Y N 1.849 122.130 120.300 -0.030 0.000 2.544 126 Y HA 0.823 5.373 4.550 0.001 0.000 0.342 126 Y C -0.018 175.922 175.900 0.067 0.000 1.062 126 Y CA 0.184 58.317 58.100 0.054 0.000 1.023 126 Y CB 2.418 40.945 38.460 0.112 0.000 1.308 126 Y HN 0.709 nan 8.280 nan 0.000 0.457 127 G N 1.563 109.831 108.800 -0.887 0.000 2.553 127 G HA2 0.331 4.291 3.960 0.001 0.000 0.106 127 G HA3 0.331 4.291 3.960 0.001 0.000 0.106 127 G C -1.147 173.479 174.900 -0.457 0.000 1.126 127 G CA -0.209 44.476 45.100 -0.691 0.000 1.075 127 G HN 1.088 nan 8.290 nan 0.000 0.472 128 T N -1.271 113.152 114.554 -0.219 0.000 2.841 128 T HA 0.747 5.098 4.350 0.001 0.000 0.283 128 T C -0.758 173.892 174.700 -0.084 0.000 1.000 128 T CA -0.467 61.560 62.100 -0.123 0.000 0.977 128 T CB 2.118 70.927 68.868 -0.098 0.000 0.979 128 T HN 1.070 nan 8.240 nan 0.000 0.446 129 I N 1.924 122.451 120.570 -0.071 0.000 2.465 129 I HA 0.746 4.916 4.170 0.001 0.000 0.291 129 I C 0.111 176.102 176.117 -0.210 0.000 1.014 129 I CA -0.033 61.209 61.300 -0.096 0.000 1.093 129 I CB 1.199 39.180 38.000 -0.031 0.000 1.267 129 I HN 1.134 nan 8.210 nan 0.000 0.431 130 G N 4.403 113.109 108.800 -0.158 0.000 2.427 130 G HA2 0.565 4.526 3.960 0.001 0.000 0.306 130 G HA3 0.565 4.526 3.960 0.001 0.000 0.306 130 G C -1.495 173.345 174.900 -0.100 0.000 1.280 130 G CA -0.194 44.804 45.100 -0.171 0.000 0.837 130 G HN 0.842 nan 8.290 nan 0.000 0.482 131 A N 0.386 123.155 122.820 -0.084 0.000 2.406 131 A HA 0.620 4.940 4.320 0.001 0.000 0.243 131 A C -0.565 176.993 177.584 -0.044 0.000 1.082 131 A CA -0.203 51.801 52.037 -0.054 0.000 0.786 131 A CB 0.137 19.110 19.000 -0.045 0.000 1.029 131 A HN 0.437 nan 8.150 nan 0.000 0.495 132 P HA -0.057 nan 4.420 nan 0.000 0.228 132 P C 0.375 177.662 177.300 -0.023 0.000 1.151 132 P CA 0.851 63.936 63.100 -0.026 0.000 0.770 132 P CB -0.262 31.427 31.700 -0.019 0.000 0.786 133 I N -0.848 119.707 120.570 -0.024 0.000 3.378 133 I HA 0.128 4.298 4.170 0.001 0.000 0.284 133 I C 2.272 178.375 176.117 -0.025 0.000 1.157 133 I CA -0.068 61.219 61.300 -0.021 0.000 1.193 133 I CB 0.035 38.023 38.000 -0.019 0.000 1.461 133 I HN -0.224 nan 8.210 nan 0.000 0.674 134 K N 1.893 122.281 120.400 -0.020 0.000 2.044 134 K HA 0.078 4.398 4.320 0.001 0.000 0.204 134 K C 1.748 178.335 176.600 -0.023 0.000 1.045 134 K CA 1.177 57.452 56.287 -0.020 0.000 0.951 134 K CB -1.271 31.221 32.500 -0.014 0.000 0.738 134 K HN 0.939 nan 8.250 nan 0.000 0.443 135 G N -0.096 108.692 108.800 -0.020 0.000 3.088 135 G HA2 0.291 4.251 3.960 0.001 0.000 0.217 135 G HA3 0.291 4.251 3.960 0.001 0.000 0.217 135 G C 0.447 175.332 174.900 -0.025 0.000 1.159 135 G CA -0.302 44.787 45.100 -0.018 0.000 0.760 135 G HN 0.320 nan 8.290 nan 0.000 0.550 136 L N 2.484 123.686 121.223 -0.035 0.000 2.387 136 L HA 0.381 4.721 4.340 0.001 0.000 0.267 136 L C 0.074 176.895 176.870 -0.083 0.000 1.197 136 L CA -0.123 54.689 54.840 -0.047 0.000 1.070 136 L CB -0.447 41.587 42.059 -0.042 0.000 1.349 136 L HN 0.429 nan 8.230 nan 0.000 0.422 137 E N 0.707 120.851 120.200 -0.094 0.000 2.409 137 E HA 0.457 4.807 4.350 0.001 0.000 0.280 137 E C -1.512 175.019 176.600 -0.115 0.000 1.079 137 E CA -0.939 55.365 56.400 -0.161 0.000 0.840 137 E CB 1.533 31.166 29.700 -0.110 0.000 1.309 137 E HN 0.389 nan 8.360 nan 0.000 0.447 138 H N -1.008 118.052 119.070 -0.016 0.000 3.024 138 H HA 0.533 5.090 4.556 0.000 0.000 0.305 138 H C -0.816 174.495 175.328 -0.028 0.000 1.506 138 H CA -1.145 54.896 56.048 -0.012 0.000 1.324 138 H CB 0.176 29.938 29.762 0.001 0.000 1.925 138 H HN 0.510 nan 8.280 nan 0.000 0.661 139 E N -0.196 120.139 120.200 0.226 0.000 2.373 139 E HA 0.346 4.696 4.350 0.001 0.000 0.267 139 E C -0.486 176.223 176.600 0.182 0.000 1.032 139 E CA -0.152 56.319 56.400 0.117 0.000 0.889 139 E CB 0.991 30.771 29.700 0.132 0.000 0.984 139 E HN 0.540 nan 8.360 nan 0.000 0.425 140 T N 2.208 116.824 114.554 0.104 0.000 2.916 140 T HA 0.636 4.986 4.350 0.001 0.000 0.292 140 T C -1.840 173.023 174.700 0.271 0.000 1.055 140 T CA -0.608 61.589 62.100 0.162 0.000 1.009 140 T CB 0.609 69.536 68.868 0.099 0.000 1.118 140 T HN 0.388 nan 8.240 nan 0.000 0.497 141 F N 1.377 121.381 119.950 0.091 0.000 2.623 141 F HA 0.611 5.139 4.527 0.000 0.000 0.323 141 F C -0.566 175.283 175.800 0.082 0.000 1.158 141 F CA -0.110 57.965 58.000 0.126 0.000 1.030 141 F CB 1.740 40.824 39.000 0.140 0.000 1.280 141 F HN 0.863 nan 8.300 nan 0.000 0.474 142 G N 4.115 112.689 108.800 -0.378 0.000 2.734 142 G HA2 0.578 4.539 3.960 0.001 0.000 0.293 142 G HA3 0.578 4.539 3.960 0.001 0.000 0.293 142 G C -2.529 172.184 174.900 -0.312 0.000 1.422 142 G CA -0.705 44.269 45.100 -0.210 0.000 1.177 142 G HN 0.603 nan 8.290 nan 0.000 0.565 143 V N 1.069 120.877 119.914 -0.177 0.000 2.531 143 V HA 0.867 4.987 4.120 0.001 0.000 0.301 143 V C 0.493 176.568 176.094 -0.031 0.000 1.034 143 V CA -0.382 61.842 62.300 -0.127 0.000 0.865 143 V CB 1.835 33.600 31.823 -0.097 0.000 0.995 143 V HN 1.095 nan 8.190 nan 0.000 0.424 144 G N 5.235 114.021 108.800 -0.023 0.000 2.544 144 G HA2 0.728 4.689 3.960 0.001 0.000 0.313 144 G HA3 0.728 4.689 3.960 0.001 0.000 0.313 144 G C -1.045 173.886 174.900 0.052 0.000 1.316 144 G CA -0.452 44.659 45.100 0.019 0.000 0.944 144 G HN 0.439 nan 8.290 nan 0.000 0.489 145 I N 2.104 122.736 120.570 0.103 0.000 2.406 145 I HA 0.449 4.619 4.170 0.001 0.000 0.290 145 I C -0.736 175.546 176.117 0.274 0.000 0.999 145 I CA -1.053 60.364 61.300 0.193 0.000 1.124 145 I CB 1.636 39.753 38.000 0.194 0.000 1.289 145 I HN 0.392 nan 8.210 nan 0.000 0.441 146 N N 4.426 123.300 118.700 0.290 0.000 2.277 146 N HA 0.273 5.013 4.740 0.001 0.000 0.286 146 N C -0.695 174.783 175.510 -0.054 0.000 1.140 146 N CA -0.508 52.627 53.050 0.141 0.000 0.799 146 N CB 1.827 40.300 38.487 -0.022 0.000 1.596 146 N HN 0.577 nan 8.380 nan 0.000 0.473 147 H N 2.032 120.756 119.070 -0.577 0.000 2.707 147 H HA 0.395 4.951 4.556 0.001 0.000 0.359 147 H C -0.284 174.745 175.328 -0.498 0.000 1.113 147 H CA -0.016 55.332 56.048 -1.168 0.000 1.422 147 H CB 1.159 30.066 29.762 -1.426 0.000 1.443 147 H HN 0.487 nan 8.280 nan 0.000 0.591 148 I N 0.000 120.344 120.570 -0.376 0.000 2.984 148 I HA 0.000 4.170 4.170 0.001 0.000 0.288 148 I CA 0.000 61.185 61.300 -0.191 0.000 1.566 148 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494