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 1vf5_1_O DATA FIRST_RESID 18 DATA SEQUENCE LAKGMGHNYY GEPAWPNDLL YVFPVVIMGT FACIVALSVL DPAMVGEPAN DATA SEQUENCE PFATPLEILP EWYLYPVFQI LRSLPNKLLG VLLMASVPLG LILVPFIENV DATA SEQUENCE NKFQNPFRRP VATTIFLFGT LVTIWLGIGA ALPLDKTL 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.893 176.870 0.039 0.000 1.165 18 L CA 0.000 54.864 54.840 0.040 0.000 0.813 18 L CB 0.000 42.090 42.059 0.051 0.000 0.961 19 A N 0.630 123.472 122.820 0.036 0.000 3.127 19 A HA 0.596 4.916 4.320 0.000 0.000 0.319 19 A C 0.431 178.037 177.584 0.038 0.000 1.104 19 A CA -0.470 51.590 52.037 0.038 0.000 0.802 19 A CB 0.458 19.485 19.000 0.044 0.000 1.193 19 A HN 0.278 nan 8.150 nan 0.000 0.479 20 K N 0.858 121.278 120.400 0.033 0.000 3.063 20 K HA 0.541 4.861 4.320 0.000 0.000 0.353 20 K C 0.626 177.264 176.600 0.063 0.000 1.008 20 K CA 0.508 56.819 56.287 0.040 0.000 1.228 20 K CB 0.083 32.602 32.500 0.031 0.000 1.165 20 K HN 0.543 nan 8.250 nan 0.000 0.495 21 G N 0.429 109.279 108.800 0.082 0.000 3.378 21 G HA2 0.558 4.518 3.960 0.000 0.000 0.332 21 G HA3 0.558 4.518 3.960 0.000 0.000 0.332 21 G C -1.570 173.418 174.900 0.147 0.000 1.490 21 G CA -0.448 44.770 45.100 0.197 0.000 1.068 21 G HN 0.416 nan 8.290 nan 0.000 0.492 22 M N 1.651 121.058 119.600 -0.322 0.000 2.413 22 M HA 0.620 5.100 4.480 0.000 0.000 0.287 22 M C 0.668 176.477 176.300 -0.819 0.000 1.186 22 M CA 0.278 55.086 55.300 -0.821 0.000 0.927 22 M CB 1.870 34.301 32.600 -0.282 0.000 1.715 22 M HN 1.141 nan 8.290 nan 0.000 0.478 23 G N 2.554 110.879 108.800 -0.791 0.000 2.380 23 G HA2 -0.280 3.680 3.960 0.000 0.000 0.298 23 G HA3 -0.280 3.680 3.960 0.000 0.000 0.298 23 G C -0.395 174.479 174.900 -0.045 0.000 0.989 23 G CA 1.112 46.085 45.100 -0.211 0.000 0.836 23 G HN 1.339 nan 8.290 nan 0.000 0.511 24 H N -0.373 118.723 119.070 0.043 0.000 2.948 24 H HA 0.465 5.021 4.556 0.000 0.000 0.351 24 H C 0.837 176.194 175.328 0.050 0.000 1.079 24 H CA -0.099 55.976 56.048 0.045 0.000 1.407 24 H CB 0.337 30.116 29.762 0.029 0.000 1.373 24 H HN 1.037 nan 8.280 nan 0.000 0.605 25 N N -1.525 117.291 118.700 0.194 0.000 2.408 25 N HA -0.211 4.529 4.740 0.000 0.000 0.282 25 N C 0.122 175.712 175.510 0.133 0.000 1.142 25 N CA 0.047 53.167 53.050 0.117 0.000 1.067 25 N CB -0.542 38.004 38.487 0.099 0.000 1.837 25 N HN 0.427 nan 8.380 nan 0.000 0.298 26 Y N 0.816 121.106 120.300 -0.016 0.000 1.333 26 Y HA -0.273 4.277 4.550 0.000 0.000 0.088 26 Y C 0.791 176.719 175.900 0.046 0.000 0.614 26 Y CA 2.154 60.197 58.100 -0.096 0.000 0.309 26 Y CB -1.145 37.098 38.460 -0.361 0.000 0.537 26 Y HN 0.574 nan 8.280 nan 0.000 0.800 27 Y N -1.032 119.560 120.300 0.487 0.000 2.462 27 Y HA 0.703 5.253 4.550 0.000 0.000 0.346 27 Y C 0.194 176.161 175.900 0.111 0.000 0.976 27 Y CA -0.789 57.463 58.100 0.253 0.000 1.044 27 Y CB 1.859 40.471 38.460 0.254 0.000 1.230 27 Y HN 0.576 nan 8.280 nan 0.000 0.455 28 G N 1.900 110.837 108.800 0.229 0.000 2.795 28 G HA2 0.390 4.351 3.960 0.000 0.000 0.127 28 G HA3 0.390 4.351 3.960 0.000 0.000 0.127 28 G C -1.576 173.351 174.900 0.045 0.000 1.203 28 G CA -0.770 44.391 45.100 0.102 0.000 1.145 28 G HN 0.474 nan 8.290 nan 0.000 0.580 29 E N 1.218 121.446 120.200 0.047 0.000 2.224 29 E HA 0.499 4.849 4.350 0.000 0.000 0.265 29 E C -1.648 174.980 176.600 0.047 0.000 0.878 29 E CA -1.414 55.009 56.400 0.038 0.000 0.759 29 E CB 2.775 32.490 29.700 0.025 0.000 1.164 29 E HN 0.441 nan 8.360 nan 0.000 0.414 30 P HA 0.456 nan 4.420 nan 0.000 0.193 30 P C -0.659 176.687 177.300 0.077 0.000 1.020 30 P CA 0.177 63.313 63.100 0.060 0.000 0.976 30 P CB 0.897 32.632 31.700 0.057 0.000 0.762 31 A N -1.784 121.102 122.820 0.110 0.000 2.465 31 A HA 0.608 4.928 4.320 0.000 0.000 0.292 31 A C -1.653 176.140 177.584 0.348 0.000 1.041 31 A CA -0.172 51.967 52.037 0.170 0.000 0.718 31 A CB 0.115 19.209 19.000 0.157 0.000 1.266 31 A HN 0.214 nan 8.150 nan 0.000 0.403 32 W N 1.214 122.513 121.300 -0.001 0.000 0.758 32 W HA -0.069 4.591 4.660 0.000 0.000 0.255 32 W C -1.765 174.743 176.519 -0.020 0.000 1.053 32 W CA 0.408 57.751 57.345 -0.003 0.000 0.378 32 W CB -2.280 27.184 29.460 0.005 0.000 2.075 32 W HN 0.830 nan 8.180 nan 0.000 0.897 33 P HA -0.372 nan 4.420 nan 0.000 0.252 33 P C 1.475 178.793 177.300 0.030 0.000 1.176 33 P CA 2.008 65.145 63.100 0.061 0.000 1.194 33 P CB -0.281 31.424 31.700 0.010 0.000 0.661 34 N N 0.471 119.153 118.700 -0.030 0.000 2.016 34 N HA -0.195 4.545 4.740 0.000 0.000 0.194 34 N C 0.130 175.576 175.510 -0.107 0.000 1.078 34 N CA 2.335 55.333 53.050 -0.087 0.000 0.894 34 N CB -1.346 37.096 38.487 -0.075 0.000 1.073 34 N HN 0.294 nan 8.380 nan 0.000 0.480 35 D N 0.923 121.288 120.400 -0.059 0.000 2.907 35 D HA -0.069 4.571 4.640 0.000 0.000 0.220 35 D C 0.826 177.166 176.300 0.068 0.000 1.098 35 D CA 0.125 54.139 54.000 0.022 0.000 1.286 35 D CB -0.442 40.399 40.800 0.068 0.000 1.188 35 D HN 0.339 nan 8.370 nan 0.000 0.446 36 L N -0.683 120.601 121.223 0.102 0.000 2.766 36 L HA 0.169 4.510 4.340 0.000 0.000 0.241 36 L C 0.661 177.433 176.870 -0.164 0.000 1.080 36 L CA 0.005 55.072 54.840 0.378 0.000 0.909 36 L CB 0.414 42.707 42.059 0.389 0.000 1.277 36 L HN 0.110 nan 8.230 nan 0.000 0.510 37 L N 0.812 121.697 121.223 -0.563 0.000 2.912 37 L HA 0.029 4.369 4.340 0.000 0.000 0.246 37 L C -0.254 176.287 176.870 -0.548 0.000 1.371 37 L CA 0.664 54.920 54.840 -0.974 0.000 1.196 37 L CB -0.589 40.965 42.059 -0.842 0.000 1.596 37 L HN 0.292 nan 8.230 nan 0.000 0.429 38 Y N -1.457 118.794 120.300 -0.081 0.000 3.070 38 Y HA 0.063 4.613 4.550 0.000 0.000 0.254 38 Y C 0.833 176.793 175.900 0.100 0.000 1.070 38 Y CA -0.450 57.661 58.100 0.017 0.000 1.229 38 Y CB 1.022 39.468 38.460 -0.024 0.000 1.264 38 Y HN 0.114 nan 8.280 nan 0.000 0.639 39 V N -5.362 114.762 119.914 0.352 0.000 3.309 39 V HA 0.110 4.230 4.120 0.000 0.000 0.268 39 V C 1.082 177.399 176.094 0.372 0.000 1.631 39 V CA 0.038 62.528 62.300 0.316 0.000 1.018 39 V CB -0.448 31.580 31.823 0.342 0.000 0.841 39 V HN 0.057 nan 8.190 nan 0.000 0.418 40 F N 2.808 122.825 119.950 0.112 0.000 2.075 40 F HA 0.150 4.677 4.527 0.000 0.000 0.297 40 F C 0.200 176.039 175.800 0.064 0.000 1.113 40 F CA 1.912 59.950 58.000 0.062 0.000 1.218 40 F CB -2.072 36.945 39.000 0.029 0.000 0.984 40 F HN 0.252 nan 8.300 nan 0.000 0.472 41 P HA -0.134 nan 4.420 nan 0.000 0.218 41 P C 1.969 179.351 177.300 0.137 0.000 1.146 41 P CA 1.474 64.685 63.100 0.186 0.000 0.813 41 P CB -0.160 31.656 31.700 0.193 0.000 0.778 42 V N -0.033 119.973 119.914 0.153 0.000 2.358 42 V HA -0.175 3.945 4.120 0.000 0.000 0.246 42 V C 2.815 178.958 176.094 0.082 0.000 1.047 42 V CA 1.581 63.946 62.300 0.109 0.000 1.035 42 V CB -1.126 30.767 31.823 0.116 0.000 0.658 42 V HN -0.038 nan 8.190 nan 0.000 0.452 43 V N -0.042 119.917 119.914 0.075 0.000 2.307 43 V HA -0.245 3.875 4.120 0.000 0.000 0.245 43 V C 2.207 178.314 176.094 0.021 0.000 1.045 43 V CA 2.123 64.433 62.300 0.018 0.000 1.024 43 V CB -0.503 31.284 31.823 -0.061 0.000 0.651 43 V HN 0.418 nan 8.190 nan 0.000 0.449 44 I N -0.526 120.065 120.570 0.034 0.000 2.127 44 I HA -0.337 3.833 4.170 0.000 0.000 0.241 44 I C 2.580 178.742 176.117 0.075 0.000 1.075 44 I CA 2.059 63.383 61.300 0.041 0.000 1.334 44 I CB -0.357 37.665 38.000 0.037 0.000 1.040 44 I HN 0.269 nan 8.210 nan 0.000 0.405 45 M N 0.265 119.908 119.600 0.073 0.000 2.108 45 M HA -0.144 4.336 4.480 0.000 0.000 0.261 45 M C 2.392 178.765 176.300 0.123 0.000 1.066 45 M CA 2.077 57.435 55.300 0.098 0.000 1.107 45 M CB -0.951 31.692 32.600 0.073 0.000 1.356 45 M HN 0.393 nan 8.290 nan 0.000 0.406 46 G N -0.456 108.393 108.800 0.081 0.000 2.422 46 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 46 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 46 G C 1.486 176.421 174.900 0.057 0.000 1.146 46 G CA 1.479 46.615 45.100 0.060 0.000 0.769 46 G HN 0.363 nan 8.290 nan 0.000 0.547 47 T N 0.565 115.159 114.554 0.066 0.000 2.668 47 T HA -0.069 4.281 4.350 0.000 0.000 0.262 47 T C 1.908 176.664 174.700 0.094 0.000 1.045 47 T CA 1.047 63.181 62.100 0.056 0.000 1.152 47 T CB -0.327 68.570 68.868 0.049 0.000 0.864 47 T HN 0.175 nan 8.240 nan 0.000 0.419 48 F N 2.350 122.292 119.950 -0.014 0.000 2.043 48 F HA -0.162 4.365 4.527 0.000 0.000 0.297 48 F C 2.527 178.320 175.800 -0.011 0.000 1.121 48 F CA 1.352 59.345 58.000 -0.012 0.000 1.199 48 F CB -1.057 37.940 39.000 -0.005 0.000 0.968 48 F HN 0.164 nan 8.300 nan 0.000 0.478 49 A N -0.326 122.566 122.820 0.120 0.000 1.896 49 A HA -0.353 3.968 4.320 0.000 0.000 0.220 49 A C 2.408 179.940 177.584 -0.086 0.000 1.206 49 A CA 2.388 54.429 52.037 0.007 0.000 0.647 49 A CB -1.761 17.276 19.000 0.061 0.000 0.828 49 A HN 0.627 nan 8.150 nan 0.000 0.455 50 C N -0.888 118.378 119.300 -0.057 0.000 2.413 50 C HA -0.073 4.387 4.460 0.000 0.000 0.277 50 C C 2.561 177.482 174.990 -0.114 0.000 1.265 50 C CA 0.952 59.927 59.018 -0.071 0.000 1.752 50 C CB -1.394 26.318 27.740 -0.046 0.000 1.998 50 C HN 0.620 nan 8.230 nan 0.000 0.489 51 I N -0.118 120.357 120.570 -0.159 0.000 2.439 51 I HA -0.120 4.050 4.170 0.000 0.000 0.251 51 I C 2.445 178.409 176.117 -0.255 0.000 1.139 51 I CA 1.069 62.255 61.300 -0.191 0.000 1.438 51 I CB -0.381 37.499 38.000 -0.199 0.000 1.085 51 I HN 0.150 nan 8.210 nan 0.000 0.427 52 V N 0.919 120.613 119.914 -0.367 0.000 2.323 52 V HA -0.219 3.901 4.120 0.000 0.000 0.244 52 V C 2.709 178.694 176.094 -0.181 0.000 1.041 52 V CA 1.879 63.968 62.300 -0.352 0.000 1.025 52 V CB -0.590 30.953 31.823 -0.466 0.000 0.656 52 V HN 0.456 nan 8.190 nan 0.000 0.451 53 A N -0.319 122.419 122.820 -0.138 0.000 1.883 53 A HA -0.213 4.107 4.320 0.000 0.000 0.217 53 A C 2.197 179.732 177.584 -0.081 0.000 1.186 53 A CA 2.047 54.033 52.037 -0.085 0.000 0.624 53 A CB -0.600 18.361 19.000 -0.065 0.000 0.822 53 A HN 0.485 nan 8.150 nan 0.000 0.444 54 L N -0.258 120.909 121.223 -0.093 0.000 1.970 54 L HA -0.210 4.130 4.340 0.000 0.000 0.212 54 L C 2.910 179.733 176.870 -0.078 0.000 1.071 54 L CA 1.770 56.560 54.840 -0.083 0.000 0.751 54 L CB -0.539 41.466 42.059 -0.091 0.000 0.889 54 L HN 0.369 nan 8.230 nan 0.000 0.432 55 S N -0.716 114.927 115.700 -0.095 0.000 2.407 55 S HA -0.174 4.296 4.470 0.000 0.000 0.235 55 S C 1.824 176.387 174.600 -0.061 0.000 1.036 55 S CA 1.375 59.527 58.200 -0.080 0.000 1.013 55 S CB -0.437 62.703 63.200 -0.099 0.000 0.820 55 S HN 0.198 nan 8.310 nan 0.000 0.476 56 V N 2.500 122.376 119.914 -0.063 0.000 2.261 56 V HA -0.101 4.019 4.120 0.000 0.000 0.235 56 V C 2.187 178.259 176.094 -0.037 0.000 1.044 56 V CA 1.519 63.791 62.300 -0.046 0.000 1.007 56 V CB -1.090 30.706 31.823 -0.045 0.000 0.647 56 V HN 0.420 nan 8.190 nan 0.000 0.462 57 L N 0.029 121.229 121.223 -0.039 0.000 2.151 57 L HA -0.166 4.174 4.340 0.000 0.000 0.215 57 L C 0.697 177.549 176.870 -0.030 0.000 1.084 57 L CA 1.732 56.553 54.840 -0.032 0.000 0.764 57 L CB -0.537 41.501 42.059 -0.035 0.000 0.891 57 L HN 0.389 nan 8.230 nan 0.000 0.435 58 D N -0.474 119.904 120.400 -0.036 0.000 2.364 58 D HA 0.274 4.914 4.640 0.000 0.000 0.251 58 D C -2.201 174.080 176.300 -0.031 0.000 1.282 58 D CA -1.471 52.511 54.000 -0.031 0.000 0.927 58 D CB 1.413 42.190 40.800 -0.038 0.000 1.267 58 D HN -0.055 nan 8.370 nan 0.000 0.531 59 P HA 0.465 nan 4.420 nan 0.000 0.312 59 P C -0.283 177.010 177.300 -0.012 0.000 1.308 59 P CA -0.499 62.589 63.100 -0.021 0.000 0.743 59 P CB 0.905 32.595 31.700 -0.017 0.000 1.364 60 A N -0.623 122.192 122.820 -0.008 0.000 3.033 60 A HA 0.832 5.152 4.320 0.000 0.000 0.223 60 A C 0.578 178.164 177.584 0.003 0.000 1.797 60 A CA -0.120 51.917 52.037 0.000 0.000 0.856 60 A CB -0.117 18.883 19.000 0.000 0.000 1.798 60 A HN 0.720 nan 8.150 nan 0.000 0.629 61 M N -2.980 116.624 119.600 0.006 0.000 3.740 61 M HA 0.540 5.020 4.480 0.000 0.000 0.402 61 M C -0.849 175.453 176.300 0.004 0.000 1.729 61 M CA -0.623 54.680 55.300 0.005 0.000 0.897 61 M CB 0.997 33.601 32.600 0.008 0.000 2.621 61 M HN 1.092 nan 8.290 nan 0.000 0.501 62 V N -3.244 116.672 119.914 0.004 0.000 3.084 62 V HA 1.063 5.183 4.120 0.000 0.000 0.311 62 V C -0.091 176.003 176.094 0.000 0.000 1.311 62 V CA 0.455 62.756 62.300 0.001 0.000 1.062 62 V CB 1.216 33.039 31.823 -0.000 0.000 1.113 62 V HN 1.248 nan 8.190 nan 0.000 0.468 63 G N -0.261 108.538 108.800 -0.003 0.000 3.611 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.207 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.207 63 G C 0.451 175.347 174.900 -0.007 0.000 1.548 63 G CA 1.390 46.487 45.100 -0.005 0.000 0.855 63 G HN 1.150 nan 8.290 nan 0.000 0.804 64 E N -0.322 119.871 120.200 -0.011 0.000 3.875 64 E HA 0.296 4.646 4.350 0.000 0.000 0.239 64 E C -1.682 174.907 176.600 -0.017 0.000 1.293 64 E CA 0.467 56.858 56.400 -0.014 0.000 1.646 64 E CB -0.741 28.947 29.700 -0.021 0.000 1.954 64 E HN -0.036 nan 8.360 nan 0.000 0.686 65 P HA -0.238 nan 4.420 nan 0.000 0.014 65 P C -0.291 176.993 177.300 -0.026 0.000 0.596 65 P CA 1.583 64.663 63.100 -0.032 0.000 1.035 65 P CB -0.727 30.959 31.700 -0.023 0.000 1.908 66 A N -1.027 121.778 122.820 -0.025 0.000 1.933 66 A HA 0.174 4.494 4.320 0.000 0.000 0.198 66 A C 0.443 178.026 177.584 -0.001 0.000 1.617 66 A CA 0.328 52.363 52.037 -0.003 0.000 1.039 66 A CB 0.420 19.427 19.000 0.011 0.000 1.066 66 A HN 0.323 nan 8.150 nan 0.000 0.484 67 N N 0.328 119.013 118.700 -0.024 0.000 2.577 67 N HA 0.268 5.008 4.740 0.000 0.000 0.275 67 N C -3.025 172.392 175.510 -0.155 0.000 1.091 67 N CA -1.187 51.843 53.050 -0.034 0.000 0.843 67 N CB 1.595 40.145 38.487 0.105 0.000 1.295 67 N HN 0.087 nan 8.380 nan 0.000 0.530 68 P HA 0.183 nan 4.420 nan 0.000 0.257 68 P C 0.032 177.101 177.300 -0.385 0.000 1.281 68 P CA -0.006 62.864 63.100 -0.383 0.000 0.826 68 P CB -0.036 31.403 31.700 -0.434 0.000 1.237 69 F N 0.566 120.516 119.950 -0.000 0.000 2.754 69 F HA 0.305 4.832 4.527 0.000 0.000 0.297 69 F C 1.511 177.311 175.800 -0.001 0.000 1.122 69 F CA -0.278 57.722 58.000 -0.001 0.000 1.400 69 F CB -0.538 38.461 39.000 -0.001 0.000 1.117 69 F HN -0.112 nan 8.300 nan 0.000 0.587 70 A N 0.781 123.664 122.820 0.105 0.000 2.774 70 A HA 0.423 4.743 4.320 0.000 0.000 0.326 70 A C 0.280 177.879 177.584 0.025 0.000 1.478 70 A CA -0.361 51.716 52.037 0.068 0.000 1.099 70 A CB -0.888 18.148 19.000 0.059 0.000 1.148 70 A HN 0.073 nan 8.150 nan 0.000 0.519 71 T N 5.144 119.715 114.554 0.028 0.000 2.867 71 T HA 0.222 4.572 4.350 0.000 0.000 0.297 71 T C -0.695 174.009 174.700 0.005 0.000 0.989 71 T CA -0.381 61.726 62.100 0.012 0.000 1.159 71 T CB 0.482 69.361 68.868 0.018 0.000 0.928 71 T HN 0.680 nan 8.240 nan 0.000 0.538 72 P HA 0.158 nan 4.420 nan 0.000 0.215 72 P C 0.419 177.714 177.300 -0.008 0.000 1.173 72 P CA 0.524 63.619 63.100 -0.009 0.000 0.663 72 P CB 0.174 31.863 31.700 -0.018 0.000 0.720 73 L N -4.927 116.287 121.223 -0.016 0.000 5.661 73 L HA 0.279 4.619 4.340 0.000 0.000 0.574 73 L C 0.784 177.640 176.870 -0.024 0.000 0.648 73 L CA 0.073 54.905 54.840 -0.014 0.000 2.388 73 L CB -1.433 40.618 42.059 -0.012 0.000 1.782 73 L HN 0.221 nan 8.230 nan 0.000 0.560 74 E N 1.481 121.658 120.200 -0.039 0.000 2.941 74 E HA 0.353 4.703 4.350 0.000 0.000 0.180 74 E C 0.181 176.728 176.600 -0.087 0.000 1.130 74 E CA 0.725 57.084 56.400 -0.067 0.000 1.243 74 E CB 0.712 30.358 29.700 -0.091 0.000 1.582 74 E HN 0.132 nan 8.360 nan 0.000 0.499 75 I N 2.035 122.536 120.570 -0.114 0.000 6.786 75 I HA -0.202 3.968 4.170 0.000 0.000 0.126 75 I C -0.096 175.825 176.117 -0.327 0.000 1.830 75 I CA 0.604 61.807 61.300 -0.162 0.000 2.037 75 I CB -1.434 36.512 38.000 -0.090 0.000 3.544 75 I HN 0.469 nan 8.210 nan 0.000 0.169 76 L N 5.442 126.508 121.223 -0.261 0.000 2.865 76 L HA 0.607 4.947 4.340 0.000 0.000 0.233 76 L C -1.372 175.376 176.870 -0.204 0.000 1.320 76 L CA -1.421 53.236 54.840 -0.305 0.000 1.225 76 L CB -0.278 41.641 42.059 -0.234 0.000 1.542 76 L HN 0.245 nan 8.230 nan 0.000 0.432 77 P HA -0.112 nan 4.420 nan 0.000 0.271 77 P C 0.054 177.329 177.300 -0.041 0.000 1.233 77 P CA -0.147 62.884 63.100 -0.114 0.000 0.795 77 P CB 0.602 32.211 31.700 -0.151 0.000 0.936 78 E N 0.038 120.237 120.200 -0.001 0.000 2.641 78 E HA -0.177 4.173 4.350 0.000 0.000 0.272 78 E C 0.216 176.681 176.600 -0.225 0.000 0.990 78 E CA 0.178 56.611 56.400 0.055 0.000 0.971 78 E CB 0.073 29.848 29.700 0.125 0.000 0.967 78 E HN 0.314 nan 8.360 nan 0.000 0.464 79 W N 2.692 123.673 121.300 -0.532 0.000 2.359 79 W HA -0.179 4.481 4.660 0.000 0.000 0.275 79 W C 1.260 176.965 176.519 -1.356 0.000 1.217 79 W CA 0.639 57.100 57.345 -1.473 0.000 1.196 79 W CB -0.357 28.532 29.460 -0.952 0.000 1.129 79 W HN 0.602 nan 8.180 nan 0.000 0.566 80 Y N -1.093 119.018 120.300 -0.315 0.000 2.466 80 Y HA 0.226 4.776 4.550 0.000 0.000 0.272 80 Y C 1.576 177.431 175.900 -0.076 0.000 1.169 80 Y CA 0.308 58.320 58.100 -0.148 0.000 1.285 80 Y CB -0.621 37.800 38.460 -0.065 0.000 1.078 80 Y HN -0.126 nan 8.280 nan 0.000 0.523 81 L N -1.121 120.121 121.223 0.031 0.000 2.818 81 L HA 0.107 4.447 4.340 0.000 0.000 0.243 81 L C 1.169 178.200 176.870 0.269 0.000 1.185 81 L CA 0.116 55.033 54.840 0.130 0.000 0.988 81 L CB -0.241 41.879 42.059 0.102 0.000 1.292 81 L HN 0.392 nan 8.230 nan 0.000 0.519 82 Y N 1.365 121.659 120.300 -0.011 0.000 2.153 82 Y HA -0.075 4.476 4.550 0.000 0.000 0.289 82 Y C 0.149 176.066 175.900 0.029 0.000 1.119 82 Y CA 0.347 58.433 58.100 -0.023 0.000 1.116 82 Y CB -1.203 37.185 38.460 -0.119 0.000 1.004 82 Y HN 0.185 nan 8.280 nan 0.000 0.501 83 P HA -0.176 nan 4.420 nan 0.000 0.215 83 P C 1.608 178.943 177.300 0.059 0.000 1.157 83 P CA 1.959 65.098 63.100 0.064 0.000 0.874 83 P CB -0.237 31.491 31.700 0.046 0.000 0.790 84 V N -0.649 119.325 119.914 0.099 0.000 2.343 84 V HA -0.223 3.897 4.120 0.000 0.000 0.247 84 V C 2.592 178.742 176.094 0.094 0.000 1.051 84 V CA 1.928 64.278 62.300 0.083 0.000 1.036 84 V CB -1.778 30.104 31.823 0.098 0.000 0.654 84 V HN -0.039 nan 8.190 nan 0.000 0.451 85 F N 1.478 121.426 119.950 -0.003 0.000 2.146 85 F HA -0.189 4.338 4.527 0.000 0.000 0.298 85 F C 2.569 178.316 175.800 -0.089 0.000 1.096 85 F CA 2.017 59.996 58.000 -0.035 0.000 1.275 85 F CB -0.227 38.762 39.000 -0.019 0.000 1.008 85 F HN 0.189 nan 8.300 nan 0.000 0.480 86 Q N 0.921 120.721 119.800 0.000 0.000 2.291 86 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 86 Q C 1.603 177.456 176.000 -0.245 0.000 0.976 86 Q CA 1.976 57.673 55.803 -0.176 0.000 0.875 86 Q CB -0.471 28.166 28.738 -0.169 0.000 0.927 86 Q HN 0.662 nan 8.270 nan 0.000 0.450 87 I N -1.165 119.298 120.570 -0.177 0.000 2.405 87 I HA -0.158 4.012 4.170 0.000 0.000 0.236 87 I C 1.514 177.525 176.117 -0.176 0.000 1.071 87 I CA 0.232 61.443 61.300 -0.148 0.000 1.398 87 I CB -0.314 37.642 38.000 -0.074 0.000 1.162 87 I HN 0.161 nan 8.210 nan 0.000 0.432 88 L N 1.346 122.466 121.223 -0.171 0.000 2.030 88 L HA -0.287 4.053 4.340 0.000 0.000 0.222 88 L C 2.624 179.342 176.870 -0.252 0.000 1.082 88 L CA 2.351 57.082 54.840 -0.181 0.000 0.785 88 L CB -1.032 40.928 42.059 -0.165 0.000 0.895 88 L HN 0.361 nan 8.230 nan 0.000 0.439 89 R N -2.165 118.081 120.500 -0.424 0.000 2.193 89 R HA 0.017 4.357 4.340 0.000 0.000 0.213 89 R C 2.211 178.354 176.300 -0.261 0.000 1.055 89 R CA 1.100 56.960 56.100 -0.400 0.000 0.995 89 R CB -0.586 29.330 30.300 -0.641 0.000 0.893 89 R HN 0.147 nan 8.270 nan 0.000 0.459 90 S N 1.526 117.085 115.700 -0.236 0.000 2.343 90 S HA 0.022 4.492 4.470 0.000 0.000 0.212 90 S C 0.680 175.214 174.600 -0.110 0.000 1.033 90 S CA 0.770 58.871 58.200 -0.164 0.000 1.004 90 S CB -0.340 62.762 63.200 -0.163 0.000 0.977 90 S HN 0.384 nan 8.310 nan 0.000 0.427 91 L N 1.718 122.888 121.223 -0.089 0.000 2.462 91 L HA 0.381 4.722 4.340 0.000 0.000 0.272 91 L C -2.756 174.078 176.870 -0.061 0.000 1.166 91 L CA -1.488 53.318 54.840 -0.056 0.000 0.880 91 L CB -1.247 40.789 42.059 -0.037 0.000 1.142 91 L HN -0.071 nan 8.230 nan 0.000 0.473 92 P HA -0.070 nan 4.420 nan 0.000 0.238 92 P C 0.123 177.398 177.300 -0.041 0.000 1.090 92 P CA 0.695 63.770 63.100 -0.043 0.000 0.944 92 P CB -0.056 31.627 31.700 -0.029 0.000 0.881 93 N N 2.806 121.474 118.700 -0.053 0.000 1.210 93 N HA -0.349 4.391 4.740 0.000 0.000 0.144 93 N C 0.696 176.186 175.510 -0.033 0.000 0.324 93 N CA 2.232 55.254 53.050 -0.048 0.000 1.079 93 N CB -0.927 37.537 38.487 -0.039 0.000 1.507 93 N HN 0.431 nan 8.380 nan 0.000 0.432 94 K N -2.263 118.123 120.400 -0.023 0.000 2.140 94 K HA -0.235 4.085 4.320 0.000 0.000 0.322 94 K C 0.741 177.333 176.600 -0.013 0.000 1.645 94 K CA 1.881 58.159 56.287 -0.015 0.000 0.779 94 K CB -1.218 31.274 32.500 -0.013 0.000 0.959 94 K HN 0.522 nan 8.250 nan 0.000 0.857 95 L N -0.906 120.312 121.223 -0.007 0.000 2.858 95 L HA 0.248 4.588 4.340 0.000 0.000 0.251 95 L C 1.981 178.850 176.870 -0.002 0.000 1.149 95 L CA -0.322 54.516 54.840 -0.003 0.000 0.955 95 L CB -0.018 42.041 42.059 0.001 0.000 1.289 95 L HN 0.454 nan 8.230 nan 0.000 0.542 96 L N 1.357 122.578 121.223 -0.004 0.000 2.083 96 L HA -0.065 4.275 4.340 0.000 0.000 0.209 96 L C 2.263 179.131 176.870 -0.002 0.000 1.083 96 L CA 2.071 56.911 54.840 0.000 0.000 0.752 96 L CB -0.387 41.671 42.059 -0.001 0.000 0.899 96 L HN 0.442 nan 8.230 nan 0.000 0.433 97 G N -0.757 108.035 108.800 -0.014 0.000 2.414 97 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 97 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 97 G C 1.572 176.466 174.900 -0.009 0.000 1.188 97 G CA 0.882 45.969 45.100 -0.021 0.000 0.783 97 G HN 0.281 nan 8.290 nan 0.000 0.537 98 V N 1.456 121.366 119.914 -0.006 0.000 2.231 98 V HA -0.182 3.938 4.120 0.000 0.000 0.248 98 V C 2.698 178.798 176.094 0.010 0.000 1.054 98 V CA 1.716 64.018 62.300 0.003 0.000 1.015 98 V CB -0.675 31.149 31.823 0.003 0.000 0.638 98 V HN 0.342 nan 8.190 nan 0.000 0.444 99 L N -0.474 120.755 121.223 0.010 0.000 2.042 99 L HA -0.181 4.159 4.340 0.000 0.000 0.210 99 L C 2.310 179.192 176.870 0.019 0.000 1.076 99 L CA 2.078 56.927 54.840 0.015 0.000 0.749 99 L CB -0.765 41.302 42.059 0.014 0.000 0.893 99 L HN 0.310 nan 8.230 nan 0.000 0.432 100 L N -0.322 120.911 121.223 0.016 0.000 2.046 100 L HA -0.272 4.068 4.340 0.000 0.000 0.208 100 L C 2.915 179.799 176.870 0.023 0.000 1.077 100 L CA 1.947 56.799 54.840 0.021 0.000 0.747 100 L CB -0.251 41.816 42.059 0.015 0.000 0.896 100 L HN 0.430 nan 8.230 nan 0.000 0.432 101 M N -1.957 117.654 119.600 0.018 0.000 2.319 101 M HA 0.006 4.486 4.480 0.000 0.000 0.265 101 M C 2.130 178.447 176.300 0.028 0.000 1.068 101 M CA 1.669 56.983 55.300 0.024 0.000 1.118 101 M CB -0.533 32.081 32.600 0.023 0.000 1.395 101 M HN 0.054 nan 8.290 nan 0.000 0.435 102 A N 0.823 123.659 122.820 0.026 0.000 2.015 102 A HA -0.040 4.280 4.320 0.000 0.000 0.219 102 A C 2.207 179.810 177.584 0.031 0.000 1.163 102 A CA 1.759 53.812 52.037 0.027 0.000 0.646 102 A CB -0.827 18.188 19.000 0.025 0.000 0.806 102 A HN 0.648 nan 8.150 nan 0.000 0.448 103 S N -0.233 115.487 115.700 0.033 0.000 2.447 103 S HA -0.087 4.383 4.470 0.000 0.000 0.233 103 S C 1.744 176.368 174.600 0.040 0.000 1.006 103 S CA 1.165 59.388 58.200 0.038 0.000 0.957 103 S CB -0.331 62.894 63.200 0.041 0.000 0.773 103 S HN 0.370 nan 8.310 nan 0.000 0.507 104 V N 3.125 123.061 119.914 0.037 0.000 2.270 104 V HA -0.098 4.022 4.120 0.000 0.000 0.245 104 V C -0.071 176.043 176.094 0.034 0.000 1.043 104 V CA 1.724 64.046 62.300 0.036 0.000 1.014 104 V CB -1.589 30.255 31.823 0.035 0.000 0.645 104 V HN 0.394 nan 8.190 nan 0.000 0.447 105 P HA -0.071 nan 4.420 nan 0.000 0.216 105 P C 1.976 179.292 177.300 0.028 0.000 1.156 105 P CA 1.394 64.510 63.100 0.027 0.000 0.855 105 P CB 0.069 31.784 31.700 0.025 0.000 0.786 106 L N -0.301 120.942 121.223 0.033 0.000 2.027 106 L HA -0.052 4.288 4.340 0.000 0.000 0.206 106 L C 2.965 179.862 176.870 0.045 0.000 1.074 106 L CA 1.931 56.795 54.840 0.041 0.000 0.745 106 L CB -1.814 40.271 42.059 0.044 0.000 0.898 106 L HN 0.055 nan 8.230 nan 0.000 0.433 107 G N 0.180 109.007 108.800 0.045 0.000 2.469 107 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 107 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 107 G C 1.524 176.449 174.900 0.041 0.000 1.136 107 G CA 0.621 45.751 45.100 0.051 0.000 0.759 107 G HN 0.101 nan 8.290 nan 0.000 0.562 108 L N 0.703 121.944 121.223 0.029 0.000 2.005 108 L HA 0.144 4.484 4.340 0.000 0.000 0.207 108 L C 2.837 179.688 176.870 -0.031 0.000 1.072 108 L CA 0.896 55.743 54.840 0.012 0.000 0.744 108 L CB -0.883 41.187 42.059 0.017 0.000 0.895 108 L HN 0.188 nan 8.230 nan 0.000 0.433 109 I N -0.627 119.925 120.570 -0.029 0.000 2.367 109 I HA -0.361 3.809 4.170 0.000 0.000 0.256 109 I C 2.017 178.026 176.117 -0.181 0.000 1.132 109 I CA 1.272 62.526 61.300 -0.076 0.000 1.397 109 I CB -0.273 37.727 38.000 0.001 0.000 1.074 109 I HN 0.271 nan 8.210 nan 0.000 0.435 110 L N -0.867 120.322 121.223 -0.057 0.000 2.509 110 L HA -0.037 4.303 4.340 0.000 0.000 0.222 110 L C 2.355 179.180 176.870 -0.075 0.000 1.123 110 L CA -0.002 54.857 54.840 0.032 0.000 0.856 110 L CB -0.286 41.882 42.059 0.181 0.000 0.985 110 L HN 0.030 nan 8.230 nan 0.000 0.456 111 V N 1.135 120.986 119.914 -0.106 0.000 2.282 111 V HA -0.186 3.934 4.120 0.000 0.000 0.249 111 V C -0.193 175.836 176.094 -0.109 0.000 1.057 111 V CA 2.089 64.353 62.300 -0.060 0.000 1.032 111 V CB -1.738 30.068 31.823 -0.028 0.000 0.645 111 V HN 0.406 nan 8.190 nan 0.000 0.447 112 P HA -0.104 nan 4.420 nan 0.000 0.236 112 P C 1.037 178.292 177.300 -0.076 0.000 1.172 112 P CA 1.349 64.320 63.100 -0.215 0.000 0.759 112 P CB -0.080 31.435 31.700 -0.308 0.000 0.843 113 F N -1.077 118.891 119.950 0.031 0.000 2.559 113 F HA 0.096 4.623 4.527 0.000 0.000 0.286 113 F C 2.351 178.165 175.800 0.024 0.000 1.108 113 F CA -0.165 57.850 58.000 0.025 0.000 1.436 113 F CB -0.827 38.188 39.000 0.024 0.000 1.130 113 F HN -0.241 nan 8.300 nan 0.000 0.584 114 I N 0.213 120.898 120.570 0.191 0.000 2.479 114 I HA -0.115 4.055 4.170 0.000 0.000 0.226 114 I C 1.537 177.704 176.117 0.083 0.000 1.060 114 I CA 0.878 62.249 61.300 0.119 0.000 1.380 114 I CB -1.398 36.657 38.000 0.092 0.000 1.192 114 I HN -0.065 nan 8.210 nan 0.000 0.411 115 E N 1.681 121.916 120.200 0.060 0.000 2.452 115 E HA -0.148 4.202 4.350 0.000 0.000 0.209 115 E C 0.288 176.910 176.600 0.037 0.000 1.228 115 E CA 0.244 56.669 56.400 0.042 0.000 0.968 115 E CB -1.279 28.442 29.700 0.036 0.000 0.947 115 E HN 0.304 nan 8.360 nan 0.000 0.564 116 N N 0.175 118.910 118.700 0.059 0.000 2.949 116 N HA 0.250 4.990 4.740 0.000 0.000 0.243 116 N C -1.386 174.155 175.510 0.052 0.000 1.113 116 N CA -0.330 52.759 53.050 0.065 0.000 0.980 116 N CB 0.494 39.048 38.487 0.111 0.000 1.256 116 N HN -0.058 nan 8.380 nan 0.000 0.508 117 V N 2.654 122.584 119.914 0.026 0.000 3.258 117 V HA 0.553 4.673 4.120 0.000 0.000 0.299 117 V C -1.860 174.231 176.094 -0.006 0.000 1.376 117 V CA -0.541 61.762 62.300 0.006 0.000 1.063 117 V CB 2.170 33.992 31.823 -0.001 0.000 1.103 117 V HN 0.843 nan 8.190 nan 0.000 0.451 118 N N 2.156 120.841 118.700 -0.025 0.000 4.213 118 N HA -0.041 4.699 4.740 0.000 0.000 0.315 118 N C -0.453 175.051 175.510 -0.011 0.000 2.220 118 N CA 0.801 53.834 53.050 -0.029 0.000 2.779 118 N CB -0.549 37.919 38.487 -0.032 0.000 0.345 118 N HN 0.886 nan 8.380 nan 0.000 0.568 119 K N 1.011 121.409 120.400 -0.004 0.000 2.755 119 K HA 0.333 4.653 4.320 0.000 0.000 0.214 119 K C 0.920 177.636 176.600 0.194 0.000 1.572 119 K CA -0.280 56.041 56.287 0.058 0.000 1.020 119 K CB -0.108 32.391 32.500 -0.002 0.000 1.905 119 K HN 0.267 nan 8.250 nan 0.000 0.467 120 F N 3.440 123.356 119.950 -0.056 0.000 2.126 120 F HA -0.267 4.260 4.527 0.000 0.000 0.299 120 F C 2.079 177.846 175.800 -0.054 0.000 1.096 120 F CA 1.140 59.109 58.000 -0.053 0.000 1.255 120 F CB -0.111 38.861 39.000 -0.047 0.000 0.997 120 F HN 0.346 nan 8.300 nan 0.000 0.479 121 Q N 1.007 120.881 119.800 0.124 0.000 1.297 121 Q HA 0.011 4.351 4.340 0.000 0.000 0.859 121 Q C -0.103 175.851 176.000 -0.076 0.000 0.900 121 Q CA 0.380 56.180 55.803 -0.005 0.000 0.846 121 Q CB -0.054 28.644 28.738 -0.067 0.000 2.187 121 Q HN 0.158 nan 8.270 nan 0.000 0.190 122 N N -1.025 117.530 118.700 -0.242 0.000 3.439 122 N HA 0.472 5.212 4.740 0.000 0.000 0.313 122 N C -2.823 172.338 175.510 -0.582 0.000 1.598 122 N CA -1.234 51.587 53.050 -0.382 0.000 0.830 122 N CB 1.572 39.752 38.487 -0.512 0.000 1.849 122 N HN 0.334 nan 8.380 nan 0.000 0.598 123 P HA 0.467 nan 4.420 nan 0.000 0.195 123 P C -1.236 175.896 177.300 -0.280 0.000 1.810 123 P CA -0.260 62.592 63.100 -0.414 0.000 1.359 123 P CB -0.435 31.205 31.700 -0.100 0.000 1.492 124 F N 0.015 119.954 119.950 -0.018 0.000 3.282 124 F HA 0.187 4.714 4.527 0.000 0.000 0.313 124 F C 0.012 175.808 175.800 -0.007 0.000 1.217 124 F CA -0.800 57.185 58.000 -0.024 0.000 0.737 124 F CB -0.244 38.741 39.000 -0.026 0.000 1.813 124 F HN -0.018 nan 8.300 nan 0.000 0.462 125 R N 1.103 121.522 120.500 -0.136 0.000 2.782 125 R HA 0.663 5.003 4.340 0.000 0.000 0.293 125 R C -0.359 175.905 176.300 -0.060 0.000 1.333 125 R CA -0.542 55.521 56.100 -0.063 0.000 1.479 125 R CB 0.814 31.042 30.300 -0.121 0.000 1.306 125 R HN 0.379 nan 8.270 nan 0.000 0.654 126 R N 1.893 122.380 120.500 -0.020 0.000 3.154 126 R HA 0.127 4.467 4.340 0.000 0.000 0.260 126 R C -2.307 174.005 176.300 0.019 0.000 1.515 126 R CA -0.849 55.246 56.100 -0.009 0.000 0.997 126 R CB 1.202 31.487 30.300 -0.026 0.000 1.437 126 R HN 0.144 nan 8.270 nan 0.000 0.398 127 P HA -0.106 nan 4.420 nan 0.000 0.217 127 P C 0.955 178.286 177.300 0.052 0.000 1.150 127 P CA 1.110 64.239 63.100 0.048 0.000 0.832 127 P CB 0.121 31.844 31.700 0.039 0.000 0.787 128 V N -3.201 116.735 119.914 0.036 0.000 3.366 128 V HA 0.415 4.535 4.120 0.000 0.000 0.325 128 V C 1.224 177.350 176.094 0.053 0.000 1.168 128 V CA 0.716 63.037 62.300 0.035 0.000 1.348 128 V CB -1.638 30.197 31.823 0.021 0.000 1.069 128 V HN 0.193 nan 8.190 nan 0.000 0.416 129 A N -0.207 122.658 122.820 0.075 0.000 1.687 129 A HA 0.180 4.500 4.320 0.000 0.000 0.158 129 A C 1.676 179.354 177.584 0.158 0.000 1.516 129 A CA 0.765 52.863 52.037 0.101 0.000 1.427 129 A CB -0.464 18.570 19.000 0.058 0.000 1.263 129 A HN 0.294 nan 8.150 nan 0.000 0.837 130 T N 1.383 116.009 114.554 0.121 0.000 2.536 130 T HA -0.213 4.137 4.350 0.000 0.000 0.263 130 T C 1.947 176.785 174.700 0.231 0.000 1.115 130 T CA 2.901 65.097 62.100 0.159 0.000 1.180 130 T CB -0.929 68.002 68.868 0.105 0.000 0.864 130 T HN 0.562 nan 8.240 nan 0.000 0.419 131 T N 2.449 117.098 114.554 0.159 0.000 2.620 131 T HA -0.153 4.197 4.350 0.000 0.000 0.267 131 T C 1.984 176.809 174.700 0.207 0.000 1.044 131 T CA 1.765 63.956 62.100 0.151 0.000 1.161 131 T CB -0.690 68.228 68.868 0.083 0.000 0.862 131 T HN 0.394 nan 8.240 nan 0.000 0.438 132 I N 0.065 120.749 120.570 0.189 0.000 2.179 132 I HA -0.128 4.042 4.170 0.000 0.000 0.242 132 I C 2.187 178.485 176.117 0.302 0.000 1.088 132 I CA 1.466 62.903 61.300 0.228 0.000 1.357 132 I CB -0.584 37.514 38.000 0.165 0.000 1.051 132 I HN 0.145 nan 8.210 nan 0.000 0.409 133 F N 2.287 122.317 119.950 0.134 0.000 2.026 133 F HA -0.241 4.286 4.527 0.000 0.000 0.296 133 F C 2.344 178.206 175.800 0.103 0.000 1.133 133 F CA 1.840 59.903 58.000 0.106 0.000 1.188 133 F CB -0.478 38.568 39.000 0.077 0.000 0.968 133 F HN -0.161 nan 8.300 nan 0.000 0.476 134 L N -0.521 120.869 121.223 0.279 0.000 1.997 134 L HA -0.282 4.058 4.340 0.000 0.000 0.216 134 L C 2.516 179.384 176.870 -0.002 0.000 1.074 134 L CA 2.018 56.931 54.840 0.122 0.000 0.763 134 L CB -1.333 40.857 42.059 0.219 0.000 0.890 134 L HN 0.347 nan 8.230 nan 0.000 0.434 135 F N 1.299 121.241 119.950 -0.013 0.000 2.065 135 F HA -0.202 4.325 4.527 0.000 0.000 0.298 135 F C 2.248 178.013 175.800 -0.057 0.000 1.112 135 F CA 1.835 59.818 58.000 -0.029 0.000 1.212 135 F CB -0.891 38.105 39.000 -0.008 0.000 0.975 135 F HN -0.011 nan 8.300 nan 0.000 0.476 136 G N -1.390 107.226 108.800 -0.308 0.000 2.448 136 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 136 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 136 G C 1.525 176.201 174.900 -0.373 0.000 1.127 136 G CA 1.268 46.138 45.100 -0.384 0.000 0.766 136 G HN 0.546 nan 8.290 nan 0.000 0.552 137 T N -1.620 112.688 114.554 -0.411 0.000 3.129 137 T HA 0.236 4.586 4.350 0.000 0.000 0.251 137 T C 1.992 176.564 174.700 -0.213 0.000 1.117 137 T CA 0.268 62.161 62.100 -0.344 0.000 1.034 137 T CB 0.040 68.620 68.868 -0.480 0.000 0.968 137 T HN 0.002 nan 8.240 nan 0.000 0.526 138 L N 0.606 121.676 121.223 -0.255 0.000 2.200 138 L HA 0.314 4.655 4.340 0.000 0.000 0.200 138 L C 2.744 179.549 176.870 -0.109 0.000 1.072 138 L CA 0.783 55.522 54.840 -0.168 0.000 0.787 138 L CB -0.548 41.389 42.059 -0.204 0.000 0.957 138 L HN 0.123 nan 8.230 nan 0.000 0.459 139 V N -0.791 118.967 119.914 -0.260 0.000 2.255 139 V HA -0.326 3.794 4.120 0.000 0.000 0.247 139 V C 2.419 178.578 176.094 0.109 0.000 1.051 139 V CA 2.305 64.599 62.300 -0.010 0.000 1.018 139 V CB -1.324 30.379 31.823 -0.200 0.000 0.641 139 V HN 0.453 nan 8.190 nan 0.000 0.445 140 T N 0.945 115.478 114.554 -0.034 0.000 2.565 140 T HA -0.243 4.107 4.350 0.000 0.000 0.265 140 T C 1.841 176.555 174.700 0.022 0.000 1.082 140 T CA 2.256 64.346 62.100 -0.016 0.000 1.173 140 T CB -0.381 68.452 68.868 -0.060 0.000 0.864 140 T HN 0.203 nan 8.240 nan 0.000 0.425 141 I N -0.170 120.416 120.570 0.028 0.000 2.069 141 I HA -0.175 3.995 4.170 0.000 0.000 0.237 141 I C 2.245 178.430 176.117 0.113 0.000 1.053 141 I CA 1.297 62.632 61.300 0.059 0.000 1.311 141 I CB -1.631 36.402 38.000 0.055 0.000 1.030 141 I HN 0.484 nan 8.210 nan 0.000 0.398 142 W N 2.041 123.311 121.300 -0.051 0.000 2.290 142 W HA -0.268 4.392 4.660 0.000 0.000 0.318 142 W C 2.452 178.957 176.519 -0.024 0.000 1.248 142 W CA 1.895 59.216 57.345 -0.039 0.000 1.263 142 W CB -0.818 28.606 29.460 -0.060 0.000 1.147 142 W HN 0.072 nan 8.180 nan 0.000 0.494 143 L N 0.649 121.749 121.223 -0.206 0.000 2.201 143 L HA 0.016 4.357 4.340 0.000 0.000 0.212 143 L C 1.834 178.593 176.870 -0.185 0.000 1.105 143 L CA 0.706 55.313 54.840 -0.389 0.000 0.775 143 L CB -1.579 40.352 42.059 -0.213 0.000 0.913 143 L HN 0.097 nan 8.230 nan 0.000 0.440 144 G N 1.637 110.410 108.800 -0.045 0.000 2.363 144 G HA2 0.333 4.293 3.960 0.000 0.000 0.285 144 G HA3 0.333 4.293 3.960 0.000 0.000 0.285 144 G C -0.284 174.601 174.900 -0.025 0.000 1.084 144 G CA 0.116 45.253 45.100 0.062 0.000 1.216 144 G HN 0.027 nan 8.290 nan 0.000 0.429 145 I N 0.581 121.077 120.570 -0.123 0.000 2.961 145 I HA 0.638 4.808 4.170 0.000 0.000 0.303 145 I C 0.378 176.299 176.117 -0.326 0.000 1.505 145 I CA -0.612 60.557 61.300 -0.218 0.000 0.964 145 I CB 1.334 39.194 38.000 -0.234 0.000 1.348 145 I HN 0.646 nan 8.210 nan 0.000 0.508 146 G N 0.861 109.463 108.800 -0.330 0.000 2.749 146 G HA2 0.708 4.669 3.960 0.000 0.000 0.300 146 G HA3 0.708 4.669 3.960 0.000 0.000 0.300 146 G C -0.684 174.121 174.900 -0.158 0.000 1.352 146 G CA -0.095 44.826 45.100 -0.298 0.000 0.789 146 G HN 1.057 nan 8.290 nan 0.000 0.509 147 A N -0.802 121.966 122.820 -0.086 0.000 1.773 147 A HA 0.344 4.664 4.320 0.000 0.000 0.341 147 A C 1.821 179.362 177.584 -0.072 0.000 0.848 147 A CA 1.608 53.612 52.037 -0.055 0.000 1.539 147 A CB -1.369 17.579 19.000 -0.086 0.000 0.635 147 A HN 2.727 nan 8.150 nan 0.000 0.205 148 A N 1.745 124.529 122.820 -0.060 0.000 2.693 148 A HA -0.222 4.098 4.320 0.000 0.000 0.313 148 A C 0.930 178.474 177.584 -0.066 0.000 1.522 148 A CA 1.629 53.629 52.037 -0.061 0.000 0.965 148 A CB -2.024 16.950 19.000 -0.045 0.000 0.939 148 A HN 1.151 nan 8.150 nan 0.000 0.484 149 L N -1.786 119.383 121.223 -0.090 0.000 2.294 149 L HA 0.000 4.340 4.340 0.000 0.000 0.203 149 L C -0.642 176.188 176.870 -0.066 0.000 1.150 149 L CA -0.620 54.166 54.840 -0.091 0.000 0.847 149 L CB -0.396 41.581 42.059 -0.136 0.000 1.231 149 L HN 0.045 nan 8.230 nan 0.000 0.568 150 P HA -0.127 nan 4.420 nan 0.000 0.231 150 P C -0.439 176.851 177.300 -0.017 0.000 1.150 150 P CA 0.648 63.737 63.100 -0.017 0.000 0.769 150 P CB -0.206 31.497 31.700 0.005 0.000 0.785 151 L N -2.076 119.114 121.223 -0.055 0.000 0.944 151 L HA -0.287 4.053 4.340 0.000 0.000 0.364 151 L C 1.824 178.654 176.870 -0.068 0.000 1.005 151 L CA 0.500 55.300 54.840 -0.067 0.000 1.210 151 L CB -0.614 41.425 42.059 -0.033 0.000 0.050 151 L HN 0.140 nan 8.230 nan 0.000 0.207 152 D N 1.825 122.142 120.400 -0.138 0.000 2.191 152 D HA -0.234 4.406 4.640 0.000 0.000 0.190 152 D C 1.213 177.613 176.300 0.166 0.000 1.007 152 D CA 2.405 56.300 54.000 -0.175 0.000 0.865 152 D CB 0.093 40.793 40.800 -0.167 0.000 0.929 152 D HN 0.672 nan 8.370 nan 0.000 0.447 153 K N -1.211 119.267 120.400 0.129 0.000 2.991 153 K HA 0.172 4.492 4.320 0.000 0.000 0.338 153 K C 0.944 177.650 176.600 0.177 0.000 1.038 153 K CA 0.508 56.896 56.287 0.169 0.000 1.099 153 K CB -0.632 31.921 32.500 0.089 0.000 1.090 153 K HN 0.105 nan 8.250 nan 0.000 0.449 154 T N -1.522 113.100 114.554 0.113 0.000 12.209 154 T HA -0.238 4.112 4.350 0.000 0.000 0.417 154 T C 0.010 174.780 174.700 0.116 0.000 1.458 154 T CA 1.800 63.958 62.100 0.097 0.000 2.409 154 T CB -1.171 67.749 68.868 0.087 0.000 2.842 154 T HN 0.571 nan 8.240 nan 0.000 0.841 155 L N 0.000 121.348 121.223 0.208 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.935 54.840 0.158 0.000 0.813 155 L CB 0.000 42.167 42.059 0.180 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502