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 2iy4_1_P DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.037 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.861 31.823 0.063 0.000 1.184 8 D N -0.755 119.680 120.400 0.059 0.000 2.596 8 D HA 0.423 5.063 4.640 0.001 0.000 0.262 8 D C 0.515 176.867 176.300 0.086 0.000 1.210 8 D CA 0.517 54.546 54.000 0.047 0.000 0.873 8 D CB 1.336 42.155 40.800 0.032 0.000 1.408 8 D HN 0.279 nan 8.370 nan 0.000 0.441 9 T N 0.470 115.060 114.554 0.060 0.000 2.652 9 T HA -0.149 4.202 4.350 0.001 0.000 0.267 9 T C 1.630 176.405 174.700 0.125 0.000 1.039 9 T CA 1.688 63.843 62.100 0.091 0.000 1.153 9 T CB -0.195 68.695 68.868 0.035 0.000 0.863 9 T HN 0.414 nan 8.240 nan 0.000 0.428 10 K N 0.838 121.275 120.400 0.063 0.000 2.044 10 K HA -0.191 4.130 4.320 0.001 0.000 0.210 10 K C 2.474 179.090 176.600 0.026 0.000 1.049 10 K CA 1.747 58.050 56.287 0.027 0.000 0.927 10 K CB -0.201 32.297 32.500 -0.003 0.000 0.713 10 K HN 0.458 nan 8.250 nan 0.000 0.443 11 E N -0.042 120.196 120.200 0.063 0.000 2.047 11 E HA -0.179 4.171 4.350 0.001 0.000 0.191 11 E C 1.799 178.483 176.600 0.140 0.000 0.987 11 E CA 1.102 57.552 56.400 0.083 0.000 0.799 11 E CB -0.165 29.591 29.700 0.093 0.000 0.752 11 E HN 0.230 nan 8.360 nan 0.000 0.449 12 F N 0.978 120.965 119.950 0.062 0.000 2.095 12 F HA -0.245 4.282 4.527 0.001 0.000 0.298 12 F C 1.855 177.720 175.800 0.109 0.000 1.104 12 F CA 1.067 59.126 58.000 0.099 0.000 1.232 12 F CB -0.126 38.906 39.000 0.054 0.000 0.987 12 F HN -0.006 nan 8.300 nan 0.000 0.475 13 L N 0.911 122.174 121.223 0.066 0.000 2.042 13 L HA -0.252 4.088 4.340 0.001 0.000 0.210 13 L C 2.248 179.064 176.870 -0.089 0.000 1.076 13 L CA 1.644 56.462 54.840 -0.038 0.000 0.749 13 L CB -1.712 40.376 42.059 0.048 0.000 0.893 13 L HN 0.217 nan 8.230 nan 0.000 0.432 14 N N -1.351 117.307 118.700 -0.070 0.000 2.166 14 N HA -0.225 4.515 4.740 0.001 0.000 0.186 14 N C 2.012 177.620 175.510 0.164 0.000 1.019 14 N CA 1.103 54.084 53.050 -0.116 0.000 0.856 14 N CB -0.207 37.994 38.487 -0.478 0.000 0.993 14 N HN 0.504 nan 8.380 nan 0.000 0.426 15 H N -0.035 119.067 119.070 0.053 0.000 2.387 15 H HA -0.074 4.483 4.556 0.001 0.000 0.299 15 H C 1.105 176.405 175.328 -0.046 0.000 1.090 15 H CA 1.224 57.310 56.048 0.065 0.000 1.332 15 H CB 0.509 30.246 29.762 -0.042 0.000 1.386 15 H HN 0.226 nan 8.280 nan 0.000 0.516 16 Q N 0.389 120.019 119.800 -0.284 0.000 2.123 16 Q HA -0.070 4.270 4.340 0.001 0.000 0.199 16 Q C 2.773 178.692 176.000 -0.136 0.000 0.966 16 Q CA 0.765 56.411 55.803 -0.261 0.000 0.845 16 Q CB -0.556 28.007 28.738 -0.292 0.000 0.907 16 Q HN 0.351 nan 8.270 nan 0.000 0.439 17 V N 1.652 121.526 119.914 -0.066 0.000 2.252 17 V HA -0.334 3.786 4.120 0.001 0.000 0.249 17 V C 2.404 178.414 176.094 -0.140 0.000 1.056 17 V CA 2.100 64.373 62.300 -0.045 0.000 1.022 17 V CB -1.274 30.605 31.823 0.094 0.000 0.641 17 V HN 0.361 nan 8.190 nan 0.000 0.445 18 A N 0.258 123.111 122.820 0.054 0.000 1.851 18 A HA -0.273 4.048 4.320 0.001 0.000 0.216 18 A C 2.070 179.550 177.584 -0.173 0.000 1.195 18 A CA 2.251 54.310 52.037 0.036 0.000 0.622 18 A CB -0.882 18.214 19.000 0.161 0.000 0.831 18 A HN 0.577 nan 8.150 nan 0.000 0.444 19 N N -0.138 118.430 118.700 -0.220 0.000 2.060 19 N HA -0.157 4.584 4.740 0.001 0.000 0.195 19 N C 1.434 176.860 175.510 -0.141 0.000 1.028 19 N CA 1.465 54.387 53.050 -0.214 0.000 0.861 19 N CB -0.498 37.828 38.487 -0.269 0.000 1.029 19 N HN 0.300 nan 8.380 nan 0.000 0.428 20 L N 1.502 122.645 121.223 -0.134 0.000 2.093 20 L HA 0.000 4.341 4.340 0.001 0.000 0.208 20 L C 1.829 178.592 176.870 -0.177 0.000 1.085 20 L CA 1.256 56.055 54.840 -0.069 0.000 0.755 20 L CB -1.205 40.822 42.059 -0.055 0.000 0.904 20 L HN 0.261 nan 8.230 nan 0.000 0.435 21 N N -0.494 117.990 118.700 -0.360 0.000 2.166 21 N HA -0.129 4.612 4.740 0.001 0.000 0.186 21 N C 1.833 177.210 175.510 -0.221 0.000 1.019 21 N CA 1.390 54.171 53.050 -0.448 0.000 0.856 21 N CB 0.145 37.978 38.487 -1.090 0.000 0.993 21 N HN 0.186 nan 8.380 nan 0.000 0.426 22 V N 1.285 121.113 119.914 -0.143 0.000 2.358 22 V HA -0.187 3.934 4.120 0.001 0.000 0.246 22 V C 2.097 178.196 176.094 0.008 0.000 1.047 22 V CA 1.188 63.469 62.300 -0.031 0.000 1.035 22 V CB -0.723 31.091 31.823 -0.014 0.000 0.658 22 V HN 0.147 nan 8.190 nan 0.000 0.452 23 F N 1.501 121.322 119.950 -0.216 0.000 2.095 23 F HA -0.211 4.317 4.527 0.001 0.000 0.298 23 F C 2.561 178.198 175.800 -0.272 0.000 1.104 23 F CA 2.232 60.070 58.000 -0.269 0.000 1.232 23 F CB -1.053 37.734 39.000 -0.354 0.000 0.987 23 F HN 0.105 nan 8.300 nan 0.000 0.475 24 T N -0.033 114.331 114.554 -0.318 0.000 2.720 24 T HA -0.156 4.194 4.350 0.001 0.000 0.268 24 T C 2.231 176.788 174.700 -0.238 0.000 1.037 24 T CA 1.743 63.578 62.100 -0.441 0.000 1.144 24 T CB -0.508 68.074 68.868 -0.476 0.000 0.864 24 T HN 0.102 nan 8.240 nan 0.000 0.444 25 V N 1.211 121.055 119.914 -0.117 0.000 2.358 25 V HA -0.107 4.014 4.120 0.001 0.000 0.246 25 V C 2.473 178.518 176.094 -0.081 0.000 1.047 25 V CA 1.684 63.961 62.300 -0.038 0.000 1.035 25 V CB -0.508 31.348 31.823 0.054 0.000 0.658 25 V HN 0.458 nan 8.190 nan 0.000 0.452 26 K N 0.094 120.451 120.400 -0.071 0.000 2.044 26 K HA -0.221 4.100 4.320 0.001 0.000 0.210 26 K C 2.097 178.599 176.600 -0.164 0.000 1.049 26 K CA 1.997 58.249 56.287 -0.059 0.000 0.927 26 K CB -0.310 32.206 32.500 0.028 0.000 0.713 26 K HN 0.407 nan 8.250 nan 0.000 0.443 27 I N 0.486 120.857 120.570 -0.331 0.000 2.208 27 I HA -0.307 3.864 4.170 0.001 0.000 0.245 27 I C 2.319 178.238 176.117 -0.330 0.000 1.097 27 I CA 1.228 62.287 61.300 -0.401 0.000 1.363 27 I CB -0.316 37.338 38.000 -0.577 0.000 1.051 27 I HN 0.289 nan 8.210 nan 0.000 0.413 28 H N 0.159 118.922 119.070 -0.512 0.000 2.389 28 H HA -0.187 4.370 4.556 0.001 0.000 0.299 28 H C 2.106 176.857 175.328 -0.960 0.000 1.081 28 H CA 1.474 56.930 56.048 -0.986 0.000 1.345 28 H CB -0.309 28.684 29.762 -1.281 0.000 1.393 28 H HN 0.427 nan 8.280 nan 0.000 0.520 29 Q N 0.366 119.984 119.800 -0.304 0.000 2.030 29 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 29 Q C 2.279 178.325 176.000 0.075 0.000 0.986 29 Q CA 1.751 57.583 55.803 0.049 0.000 0.843 29 Q CB -0.140 28.676 28.738 0.130 0.000 0.904 29 Q HN 0.426 nan 8.270 nan 0.000 0.420 30 I N 0.043 120.598 120.570 -0.024 0.000 2.208 30 I HA -0.304 3.866 4.170 0.001 0.000 0.245 30 I C 2.472 178.591 176.117 0.003 0.000 1.097 30 I CA 1.633 62.927 61.300 -0.010 0.000 1.363 30 I CB -0.458 37.501 38.000 -0.068 0.000 1.051 30 I HN 0.413 nan 8.210 nan 0.000 0.413 31 H N 0.139 119.091 119.070 -0.197 0.000 2.352 31 H HA -0.229 4.328 4.556 0.001 0.000 0.299 31 H C 1.901 177.256 175.328 0.045 0.000 1.097 31 H CA 2.036 57.967 56.048 -0.196 0.000 1.311 31 H CB -0.024 29.487 29.762 -0.417 0.000 1.377 31 H HN 0.279 nan 8.280 nan 0.000 0.504 32 W N -0.490 120.750 121.300 -0.099 0.000 2.443 32 W HA -0.035 4.626 4.660 0.001 0.000 0.296 32 W C 1.599 177.894 176.519 -0.372 0.000 1.202 32 W CA 0.678 57.841 57.345 -0.304 0.000 1.312 32 W CB -1.125 28.074 29.460 -0.435 0.000 1.120 32 W HN 0.294 nan 8.180 nan 0.000 0.536 33 Y N 0.299 120.598 120.300 -0.000 0.000 2.510 33 Y HA 0.070 4.621 4.550 0.001 0.000 0.273 33 Y C 1.602 177.451 175.900 -0.086 0.000 1.119 33 Y CA 0.077 58.046 58.100 -0.219 0.000 1.286 33 Y CB -0.715 37.231 38.460 -0.857 0.000 1.061 33 Y HN -0.233 nan 8.280 nan 0.000 0.542 34 M N 0.734 120.423 119.600 0.148 0.000 2.250 34 M HA 0.219 4.700 4.480 0.001 0.000 0.337 34 M C -0.519 175.914 176.300 0.221 0.000 1.161 34 M CA 1.049 56.456 55.300 0.178 0.000 1.088 34 M CB 0.561 33.246 32.600 0.143 0.000 1.639 34 M HN 0.004 nan 8.290 nan 0.000 0.447 35 R N 1.800 122.390 120.500 0.151 0.000 2.725 35 R HA 0.883 5.223 4.340 0.001 0.000 0.277 35 R C -0.604 175.729 176.300 0.055 0.000 0.987 35 R CA -0.385 55.747 56.100 0.053 0.000 0.901 35 R CB 2.538 32.836 30.300 -0.004 0.000 1.207 35 R HN 1.112 nan 8.270 nan 0.000 0.463 36 G N -0.046 108.746 108.800 -0.013 0.000 2.361 36 G HA2 -0.098 3.862 3.960 0.001 0.000 0.331 36 G HA3 -0.098 3.862 3.960 0.001 0.000 0.331 36 G C -0.334 174.568 174.900 0.003 0.000 1.324 36 G CA -0.874 44.201 45.100 -0.042 0.000 0.984 36 G HN 0.793 nan 8.290 nan 0.000 0.586 37 H N -0.251 118.886 119.070 0.112 0.000 2.518 37 H HA -0.008 4.548 4.556 0.001 0.000 0.289 37 H C 2.003 177.434 175.328 0.171 0.000 1.051 37 H CA 1.641 57.765 56.048 0.126 0.000 1.280 37 H CB 0.250 30.075 29.762 0.106 0.000 1.380 37 H HN 0.362 nan 8.280 nan 0.000 0.566 38 N N -0.163 118.716 118.700 0.299 0.000 2.251 38 N HA 0.021 4.762 4.740 0.001 0.000 0.217 38 N C 0.724 176.337 175.510 0.172 0.000 1.124 38 N CA -0.237 52.973 53.050 0.267 0.000 0.843 38 N CB 0.118 38.814 38.487 0.348 0.000 1.024 38 N HN 0.200 nan 8.380 nan 0.000 0.501 39 F N 1.100 121.037 119.950 -0.021 0.000 2.043 39 F HA -0.304 4.224 4.527 0.001 0.000 0.297 39 F C 1.373 177.088 175.800 -0.142 0.000 1.118 39 F CA 1.784 59.674 58.000 -0.182 0.000 1.202 39 F CB -0.236 38.499 39.000 -0.442 0.000 0.965 39 F HN -0.025 nan 8.300 nan 0.000 0.482 40 F N 0.136 120.153 119.950 0.112 0.000 2.095 40 F HA -0.193 4.334 4.527 0.001 0.000 0.298 40 F C 2.972 178.750 175.800 -0.036 0.000 1.104 40 F CA 1.915 59.924 58.000 0.016 0.000 1.232 40 F CB -1.626 37.457 39.000 0.139 0.000 0.987 40 F HN 0.126 nan 8.300 nan 0.000 0.475 41 T N -0.721 113.941 114.554 0.180 0.000 2.857 41 T HA -0.089 4.261 4.350 0.001 0.000 0.266 41 T C 1.948 176.655 174.700 0.013 0.000 1.048 41 T CA 1.014 63.172 62.100 0.097 0.000 1.139 41 T CB -0.272 68.657 68.868 0.102 0.000 0.874 41 T HN 0.014 nan 8.240 nan 0.000 0.455 42 L N 0.579 121.781 121.223 -0.036 0.000 2.179 42 L HA 0.201 4.541 4.340 0.001 0.000 0.208 42 L C 2.286 179.092 176.870 -0.107 0.000 1.096 42 L CA 1.563 56.354 54.840 -0.081 0.000 0.779 42 L CB -1.307 40.683 42.059 -0.115 0.000 0.922 42 L HN 0.481 nan 8.230 nan 0.000 0.443 43 H N -0.140 118.710 119.070 -0.366 0.000 2.319 43 H HA -0.201 4.355 4.556 0.001 0.000 0.299 43 H C 2.262 177.558 175.328 -0.054 0.000 1.092 43 H CA 2.291 58.094 56.048 -0.409 0.000 1.302 43 H CB 0.240 29.384 29.762 -1.029 0.000 1.373 43 H HN 0.415 nan 8.280 nan 0.000 0.497 44 E N -0.235 119.934 120.200 -0.052 0.000 2.072 44 E HA -0.190 4.160 4.350 0.001 0.000 0.190 44 E C 2.082 178.651 176.600 -0.052 0.000 0.982 44 E CA 0.879 57.257 56.400 -0.036 0.000 0.803 44 E CB 0.023 29.747 29.700 0.040 0.000 0.755 44 E HN 0.230 nan 8.360 nan 0.000 0.453 45 K N 0.129 120.510 120.400 -0.031 0.000 2.103 45 K HA -0.144 4.177 4.320 0.001 0.000 0.207 45 K C 2.001 178.584 176.600 -0.029 0.000 1.048 45 K CA 1.336 57.621 56.287 -0.004 0.000 0.930 45 K CB -0.023 32.494 32.500 0.029 0.000 0.716 45 K HN 0.119 nan 8.250 nan 0.000 0.444 46 M N 0.917 120.466 119.600 -0.085 0.000 2.159 46 M HA -0.146 4.335 4.480 0.001 0.000 0.263 46 M C 1.377 177.522 176.300 -0.259 0.000 1.063 46 M CA 1.538 56.735 55.300 -0.172 0.000 1.110 46 M CB -0.944 31.571 32.600 -0.143 0.000 1.374 46 M HN 0.133 nan 8.290 nan 0.000 0.411 47 D N 0.900 121.123 120.400 -0.296 0.000 2.123 47 D HA -0.162 4.479 4.640 0.001 0.000 0.196 47 D C 1.583 177.822 176.300 -0.101 0.000 0.992 47 D CA 1.242 55.083 54.000 -0.266 0.000 0.833 47 D CB -0.211 40.456 40.800 -0.221 0.000 0.954 47 D HN 0.329 nan 8.370 nan 0.000 0.455 48 D N 0.100 120.461 120.400 -0.064 0.000 2.097 48 D HA -0.122 4.519 4.640 0.001 0.000 0.195 48 D C 2.237 178.527 176.300 -0.018 0.000 0.989 48 D CA 0.364 54.353 54.000 -0.019 0.000 0.827 48 D CB -0.315 40.495 40.800 0.016 0.000 0.966 48 D HN 0.118 nan 8.370 nan 0.000 0.456 49 L N 0.259 121.462 121.223 -0.033 0.000 2.042 49 L HA -0.189 4.151 4.340 0.001 0.000 0.210 49 L C 2.310 179.141 176.870 -0.065 0.000 1.076 49 L CA 1.265 56.087 54.840 -0.031 0.000 0.749 49 L CB -1.173 40.784 42.059 -0.170 0.000 0.893 49 L HN 0.100 nan 8.230 nan 0.000 0.432 50 Y N 0.166 120.292 120.300 -0.290 0.000 2.097 50 Y HA -0.332 4.218 4.550 0.001 0.000 0.282 50 Y C 2.739 178.491 175.900 -0.246 0.000 1.152 50 Y CA 2.102 59.979 58.100 -0.372 0.000 1.136 50 Y CB -0.321 37.840 38.460 -0.498 0.000 0.975 50 Y HN 0.199 nan 8.280 nan 0.000 0.498 51 S N -0.114 115.527 115.700 -0.097 0.000 2.359 51 S HA -0.272 4.199 4.470 0.001 0.000 0.224 51 S C 1.949 176.430 174.600 -0.199 0.000 1.035 51 S CA 1.517 59.639 58.200 -0.130 0.000 1.018 51 S CB -0.550 62.624 63.200 -0.044 0.000 0.876 51 S HN 0.630 nan 8.310 nan 0.000 0.448 52 E N 0.442 120.533 120.200 -0.181 0.000 2.031 52 E HA -0.153 4.197 4.350 0.001 0.000 0.193 52 E C 1.575 177.912 176.600 -0.439 0.000 0.994 52 E CA 1.193 57.425 56.400 -0.280 0.000 0.800 52 E CB -0.188 29.341 29.700 -0.285 0.000 0.752 52 E HN 0.559 nan 8.360 nan 0.000 0.447 53 F N 0.149 119.919 119.950 -0.300 0.000 2.456 53 F HA 0.102 4.629 4.527 0.001 0.000 0.298 53 F C 2.284 177.851 175.800 -0.388 0.000 1.104 53 F CA 0.817 58.621 58.000 -0.327 0.000 1.435 53 F CB -0.339 38.462 39.000 -0.332 0.000 1.078 53 F HN 0.151 nan 8.300 nan 0.000 0.546 54 G N -0.389 108.195 108.800 -0.359 0.000 2.422 54 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 54 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 54 G C 1.698 176.446 174.900 -0.253 0.000 1.146 54 G CA 0.667 45.534 45.100 -0.389 0.000 0.769 54 G HN 0.174 nan 8.290 nan 0.000 0.547 55 E N 0.358 120.415 120.200 -0.238 0.000 2.107 55 E HA -0.061 4.290 4.350 0.001 0.000 0.191 55 E C 2.682 179.154 176.600 -0.213 0.000 0.982 55 E CA 0.561 56.853 56.400 -0.179 0.000 0.809 55 E CB -0.237 29.376 29.700 -0.145 0.000 0.756 55 E HN 0.551 nan 8.360 nan 0.000 0.459 56 Q N -0.263 119.306 119.800 -0.385 0.000 2.096 56 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 56 Q C 2.192 178.003 176.000 -0.314 0.000 0.982 56 Q CA 1.119 56.523 55.803 -0.664 0.000 0.850 56 Q CB -0.140 28.053 28.738 -0.908 0.000 0.901 56 Q HN 0.234 nan 8.270 nan 0.000 0.422 57 M N 1.029 120.506 119.600 -0.205 0.000 2.067 57 M HA -0.187 4.294 4.480 0.001 0.000 0.260 57 M C 1.007 177.262 176.300 -0.075 0.000 1.069 57 M CA 1.780 57.002 55.300 -0.129 0.000 1.117 57 M CB -0.489 32.011 32.600 -0.165 0.000 1.334 57 M HN 0.102 nan 8.290 nan 0.000 0.407 58 D N 0.324 120.679 120.400 -0.075 0.000 2.123 58 D HA -0.179 4.462 4.640 0.001 0.000 0.196 58 D C 1.887 178.193 176.300 0.010 0.000 0.992 58 D CA 1.443 55.426 54.000 -0.029 0.000 0.833 58 D CB -0.404 40.377 40.800 -0.032 0.000 0.954 58 D HN 0.553 nan 8.370 nan 0.000 0.455 59 E N 0.144 120.365 120.200 0.035 0.000 2.106 59 E HA -0.078 4.273 4.350 0.001 0.000 0.192 59 E C 2.281 178.961 176.600 0.135 0.000 0.984 59 E CA 0.333 56.801 56.400 0.113 0.000 0.806 59 E CB 0.166 30.008 29.700 0.237 0.000 0.750 59 E HN 0.057 nan 8.360 nan 0.000 0.458 60 V N 1.436 121.432 119.914 0.137 0.000 2.295 60 V HA -0.289 3.831 4.120 0.001 0.000 0.246 60 V C 2.331 178.453 176.094 0.047 0.000 1.049 60 V CA 1.958 64.326 62.300 0.112 0.000 1.024 60 V CB -0.679 31.188 31.823 0.074 0.000 0.648 60 V HN 0.326 nan 8.190 nan 0.000 0.447 61 A N -0.497 122.338 122.820 0.027 0.000 1.902 61 A HA -0.234 4.086 4.320 0.001 0.000 0.217 61 A C 2.164 179.758 177.584 0.016 0.000 1.181 61 A CA 1.878 53.925 52.037 0.017 0.000 0.623 61 A CB -0.436 18.578 19.000 0.024 0.000 0.818 61 A HN 0.642 nan 8.150 nan 0.000 0.443 62 E N -1.075 119.139 120.200 0.023 0.000 2.152 62 E HA -0.161 4.189 4.350 0.001 0.000 0.192 62 E C 2.254 178.864 176.600 0.016 0.000 0.983 62 E CA 0.884 57.295 56.400 0.019 0.000 0.818 62 E CB -0.100 29.613 29.700 0.022 0.000 0.758 62 E HN 0.429 nan 8.360 nan 0.000 0.467 63 R N 1.403 121.918 120.500 0.025 0.000 2.073 63 R HA -0.147 4.193 4.340 0.001 0.000 0.234 63 R C 2.142 178.447 176.300 0.008 0.000 1.134 63 R CA 1.003 57.113 56.100 0.016 0.000 0.952 63 R CB -0.840 29.473 30.300 0.022 0.000 0.850 63 R HN 0.164 nan 8.270 nan 0.000 0.433 64 L N -0.043 121.184 121.223 0.007 0.000 2.012 64 L HA -0.133 4.208 4.340 0.001 0.000 0.210 64 L C 1.875 178.737 176.870 -0.014 0.000 1.073 64 L CA 1.695 56.529 54.840 -0.008 0.000 0.748 64 L CB -0.913 41.130 42.059 -0.026 0.000 0.891 64 L HN 0.244 nan 8.230 nan 0.000 0.431 65 L N -0.096 121.121 121.223 -0.009 0.000 2.013 65 L HA -0.182 4.159 4.340 0.001 0.000 0.212 65 L C 2.681 179.547 176.870 -0.005 0.000 1.073 65 L CA 2.149 56.985 54.840 -0.008 0.000 0.753 65 L CB -1.828 40.231 42.059 -0.000 0.000 0.890 65 L HN 0.412 nan 8.230 nan 0.000 0.432 66 A N -0.398 122.421 122.820 -0.002 0.000 2.070 66 A HA -0.126 4.195 4.320 0.001 0.000 0.220 66 A C 1.945 179.526 177.584 -0.005 0.000 1.159 66 A CA 1.505 53.541 52.037 -0.003 0.000 0.656 66 A CB -0.776 18.223 19.000 -0.002 0.000 0.800 66 A HN 0.594 nan 8.150 nan 0.000 0.453 67 I N -5.067 115.499 120.570 -0.006 0.000 3.861 67 I HA 0.500 4.671 4.170 0.001 0.000 0.329 67 I C 1.037 177.149 176.117 -0.009 0.000 1.321 67 I CA 0.520 61.816 61.300 -0.007 0.000 1.126 67 I CB -0.127 37.870 38.000 -0.005 0.000 1.018 67 I HN 0.292 nan 8.210 nan 0.000 0.407 68 G N 0.992 109.786 108.800 -0.010 0.000 2.131 68 G HA2 -0.172 3.788 3.960 0.001 0.000 0.223 68 G HA3 -0.172 3.788 3.960 0.001 0.000 0.223 68 G C 0.394 175.283 174.900 -0.018 0.000 0.990 68 G CA -0.232 44.861 45.100 -0.011 0.000 0.671 68 G HN 0.843 nan 8.290 nan 0.000 0.521 69 G N -0.853 107.932 108.800 -0.025 0.000 2.531 69 G HA2 0.651 4.611 3.960 0.001 0.000 0.313 69 G HA3 0.651 4.611 3.960 0.001 0.000 0.313 69 G C -0.196 174.673 174.900 -0.052 0.000 1.238 69 G CA 0.279 45.353 45.100 -0.043 0.000 0.994 69 G HN 0.910 nan 8.290 nan 0.000 0.493 70 S N 1.906 117.555 115.700 -0.086 0.000 2.745 70 S HA 0.441 4.911 4.470 0.001 0.000 0.283 70 S C -2.670 171.839 174.600 -0.153 0.000 1.170 70 S CA -0.676 57.474 58.200 -0.083 0.000 1.119 70 S CB 1.995 65.158 63.200 -0.061 0.000 1.035 70 S HN 0.542 nan 8.310 nan 0.000 0.483 71 P HA 0.228 nan 4.420 nan 0.000 0.271 71 P C -0.449 176.825 177.300 -0.044 0.000 1.216 71 P CA -0.447 62.582 63.100 -0.119 0.000 0.776 71 P CB 0.194 31.893 31.700 -0.001 0.000 0.881 72 F N 1.184 121.199 119.950 0.109 0.000 2.642 72 F HA 0.045 4.573 4.527 0.001 0.000 0.371 72 F C 1.691 177.563 175.800 0.119 0.000 1.120 72 F CA 0.942 58.993 58.000 0.085 0.000 1.331 72 F CB -0.497 38.597 39.000 0.158 0.000 1.044 72 F HN 0.392 nan 8.300 nan 0.000 0.594 73 S N -1.368 114.374 115.700 0.070 0.000 3.078 73 S HA 0.267 4.738 4.470 0.001 0.000 0.248 73 S C -0.314 174.159 174.600 -0.213 0.000 0.857 73 S CA -0.015 58.202 58.200 0.027 0.000 1.139 73 S CB -0.427 62.822 63.200 0.081 0.000 1.186 73 S HN 0.783 nan 8.310 nan 0.000 0.567 74 T N -1.097 113.068 114.554 -0.650 0.000 2.903 74 T HA 0.685 5.036 4.350 0.001 0.000 0.299 74 T C 0.691 174.795 174.700 -0.994 0.000 1.093 74 T CA -0.844 60.921 62.100 -0.559 0.000 1.002 74 T CB 1.161 69.856 68.868 -0.289 0.000 1.127 74 T HN -0.066 nan 8.240 nan 0.000 0.488 75 L N 1.334 122.313 121.223 -0.407 0.000 2.042 75 L HA 0.010 4.351 4.340 0.001 0.000 0.210 75 L C 2.816 179.595 176.870 -0.151 0.000 1.076 75 L CA 1.845 56.614 54.840 -0.119 0.000 0.749 75 L CB -0.644 41.444 42.059 0.047 0.000 0.893 75 L HN 0.865 nan 8.230 nan 0.000 0.432 76 K N 0.031 120.322 120.400 -0.180 0.000 2.009 76 K HA -0.245 4.075 4.320 0.001 0.000 0.210 76 K C 2.042 178.517 176.600 -0.209 0.000 1.049 76 K CA 1.940 58.140 56.287 -0.144 0.000 0.929 76 K CB -0.117 32.313 32.500 -0.117 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.440 77 E N -0.539 119.458 120.200 -0.337 0.000 2.110 77 E HA -0.171 4.179 4.350 0.001 0.000 0.193 77 E C 1.906 178.263 176.600 -0.405 0.000 0.988 77 E CA 1.347 57.485 56.400 -0.436 0.000 0.804 77 E CB -0.122 29.332 29.700 -0.409 0.000 0.745 77 E HN 0.284 nan 8.360 nan 0.000 0.458 78 F N 0.573 120.428 119.950 -0.158 0.000 2.146 78 F HA -0.125 4.403 4.527 0.002 0.000 0.298 78 F C 2.134 177.863 175.800 -0.120 0.000 1.096 78 F CA 0.750 58.679 58.000 -0.118 0.000 1.275 78 F CB -0.867 38.113 39.000 -0.033 0.000 1.008 78 F HN 0.005 nan 8.300 nan 0.000 0.480 79 L N -0.107 121.160 121.223 0.073 0.000 2.046 79 L HA -0.221 4.119 4.340 0.001 0.000 0.208 79 L C 2.266 179.118 176.870 -0.030 0.000 1.077 79 L CA 1.569 56.422 54.840 0.021 0.000 0.747 79 L CB -0.592 41.474 42.059 0.012 0.000 0.896 79 L HN 0.200 nan 8.230 nan 0.000 0.432 80 E N -0.372 119.771 120.200 -0.095 0.000 2.268 80 E HA -0.164 4.186 4.350 0.001 0.000 0.195 80 E C 1.244 177.779 176.600 -0.109 0.000 0.995 80 E CA 1.061 57.395 56.400 -0.110 0.000 0.836 80 E CB 0.021 29.624 29.700 -0.161 0.000 0.763 80 E HN 0.568 nan 8.360 nan 0.000 0.491 81 N N -0.362 118.256 118.700 -0.137 0.000 2.273 81 N HA 0.124 4.865 4.740 0.001 0.000 0.192 81 N C -0.302 175.274 175.510 0.111 0.000 1.132 81 N CA 0.041 53.057 53.050 -0.055 0.000 0.887 81 N CB 0.871 39.182 38.487 -0.294 0.000 1.048 81 N HN -0.022 nan 8.380 nan 0.000 0.490 82 A N 0.439 123.279 122.820 0.033 0.000 2.388 82 A HA 0.340 4.660 4.320 0.001 0.000 0.257 82 A C 1.133 178.754 177.584 0.061 0.000 1.095 82 A CA -0.189 51.839 52.037 -0.014 0.000 0.791 82 A CB 0.277 19.256 19.000 -0.034 0.000 1.029 82 A HN 0.302 nan 8.150 nan 0.000 0.489 83 S N 1.281 117.020 115.700 0.066 0.000 2.492 83 S HA 0.080 4.551 4.470 0.001 0.000 0.218 83 S C 0.501 175.098 174.600 -0.005 0.000 1.016 83 S CA 0.275 58.533 58.200 0.096 0.000 0.916 83 S CB -0.428 62.897 63.200 0.209 0.000 0.791 83 S HN 0.467 nan 8.310 nan 0.000 0.513 84 V N 3.059 122.929 119.914 -0.072 0.000 2.599 84 V HA 0.144 4.265 4.120 0.001 0.000 0.300 84 V C 0.346 176.409 176.094 -0.052 0.000 1.034 84 V CA 0.199 62.439 62.300 -0.101 0.000 1.115 84 V CB 0.392 32.124 31.823 -0.151 0.000 0.934 84 V HN 0.467 nan 8.190 nan 0.000 0.485 85 E N 3.785 123.957 120.200 -0.047 0.000 2.283 85 E HA 0.541 4.891 4.350 0.001 0.000 0.271 85 E C -0.269 176.325 176.600 -0.010 0.000 1.031 85 E CA -0.529 55.858 56.400 -0.021 0.000 0.868 85 E CB 1.410 31.097 29.700 -0.021 0.000 1.094 85 E HN 0.875 nan 8.360 nan 0.000 0.401 86 E N 0.258 120.462 120.200 0.007 0.000 2.416 86 E HA 0.796 5.146 4.350 0.001 0.000 0.273 86 E C -1.636 174.977 176.600 0.022 0.000 0.935 86 E CA -1.316 55.097 56.400 0.023 0.000 0.784 86 E CB 1.917 31.640 29.700 0.039 0.000 1.301 86 E HN 0.400 nan 8.360 nan 0.000 0.454 87 A N 1.830 124.669 122.820 0.031 0.000 2.547 87 A HA 0.603 4.923 4.320 0.001 0.000 0.297 87 A C -2.803 174.804 177.584 0.037 0.000 1.056 87 A CA -1.366 50.683 52.037 0.019 0.000 0.688 87 A CB 1.061 20.057 19.000 -0.006 0.000 1.282 87 A HN 0.531 nan 8.150 nan 0.000 0.400 88 P HA 0.145 nan 4.420 nan 0.000 0.268 88 P C -1.045 176.264 177.300 0.015 0.000 1.208 88 P CA 0.332 63.462 63.100 0.051 0.000 0.777 88 P CB 0.148 31.869 31.700 0.036 0.000 0.875 89 Y N 1.785 121.997 120.300 -0.146 0.000 2.535 89 Y HA 0.168 4.718 4.550 0.001 0.000 0.349 89 Y C 1.413 177.159 175.900 -0.257 0.000 0.992 89 Y CA 0.352 58.259 58.100 -0.322 0.000 1.248 89 Y CB 0.190 38.158 38.460 -0.819 0.000 1.124 89 Y HN 0.459 nan 8.280 nan 0.000 0.520 90 T N 0.947 115.272 114.554 -0.380 0.000 3.252 90 T HA 0.245 4.596 4.350 0.001 0.000 0.233 90 T C 0.287 174.778 174.700 -0.348 0.000 0.975 90 T CA -0.176 61.776 62.100 -0.246 0.000 1.318 90 T CB -0.116 68.661 68.868 -0.152 0.000 1.014 90 T HN 0.296 nan 8.240 nan 0.000 0.418 91 K N 2.973 123.140 120.400 -0.389 0.000 2.350 91 K HA 0.350 4.670 4.320 0.001 0.000 0.279 91 K C -2.663 173.651 176.600 -0.477 0.000 1.027 91 K CA -1.718 54.376 56.287 -0.321 0.000 0.969 91 K CB 0.298 32.665 32.500 -0.221 0.000 0.954 91 K HN 0.240 nan 8.250 nan 0.000 0.474 92 P HA -0.061 nan 4.420 nan 0.000 0.264 92 P C -0.798 176.469 177.300 -0.055 0.000 1.183 92 P CA 0.398 63.469 63.100 -0.049 0.000 0.763 92 P CB 0.523 32.236 31.700 0.022 0.000 0.807 93 K N 1.236 121.696 120.400 0.099 0.000 2.281 93 K HA 0.465 4.786 4.320 0.001 0.000 0.242 93 K C 0.294 176.970 176.600 0.127 0.000 0.971 93 K CA -0.524 55.820 56.287 0.095 0.000 0.834 93 K CB 1.417 34.010 32.500 0.156 0.000 1.181 93 K HN 0.435 nan 8.250 nan 0.000 0.435 94 T N -1.784 112.827 114.554 0.095 0.000 2.874 94 T HA 0.154 4.504 4.350 0.001 0.000 0.281 94 T C 1.432 176.212 174.700 0.133 0.000 0.994 94 T CA -0.596 61.565 62.100 0.102 0.000 1.015 94 T CB 0.720 69.637 68.868 0.082 0.000 1.028 94 T HN 0.480 nan 8.240 nan 0.000 0.523 95 M N 0.992 120.683 119.600 0.152 0.000 2.106 95 M HA -0.119 4.361 4.480 0.001 0.000 0.259 95 M C 1.425 177.863 176.300 0.230 0.000 1.068 95 M CA 1.877 57.291 55.300 0.190 0.000 1.100 95 M CB -1.110 31.644 32.600 0.257 0.000 1.351 95 M HN 0.759 nan 8.290 nan 0.000 0.404 96 D N -0.450 120.100 120.400 0.249 0.000 2.104 96 D HA -0.189 4.452 4.640 0.001 0.000 0.194 96 D C 2.063 178.459 176.300 0.161 0.000 0.994 96 D CA 1.469 55.618 54.000 0.249 0.000 0.830 96 D CB -0.343 40.554 40.800 0.161 0.000 0.959 96 D HN 0.564 nan 8.370 nan 0.000 0.452 97 Q N -0.223 119.646 119.800 0.116 0.000 2.084 97 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 97 Q C 2.484 178.528 176.000 0.073 0.000 0.978 97 Q CA 0.732 56.583 55.803 0.079 0.000 0.844 97 Q CB -0.078 28.698 28.738 0.062 0.000 0.898 97 Q HN 0.330 nan 8.270 nan 0.000 0.426 98 L N -0.277 120.999 121.223 0.089 0.000 2.017 98 L HA -0.194 4.147 4.340 0.001 0.000 0.208 98 L C 2.411 179.285 176.870 0.005 0.000 1.073 98 L CA 0.688 55.566 54.840 0.063 0.000 0.745 98 L CB -0.380 41.726 42.059 0.079 0.000 0.894 98 L HN 0.335 nan 8.230 nan 0.000 0.432 99 M N -0.476 119.137 119.600 0.021 0.000 2.159 99 M HA -0.191 4.289 4.480 0.001 0.000 0.263 99 M C 2.085 178.387 176.300 0.002 0.000 1.063 99 M CA 1.561 56.850 55.300 -0.018 0.000 1.110 99 M CB -1.050 31.607 32.600 0.094 0.000 1.374 99 M HN 0.261 nan 8.290 nan 0.000 0.411 100 E N 0.089 120.319 120.200 0.050 0.000 2.077 100 E HA -0.225 4.126 4.350 0.001 0.000 0.193 100 E C 1.687 178.280 176.600 -0.010 0.000 0.989 100 E CA 1.390 57.811 56.400 0.034 0.000 0.800 100 E CB -0.069 29.659 29.700 0.047 0.000 0.746 100 E HN 0.438 nan 8.360 nan 0.000 0.452 101 D N 0.658 121.048 120.400 -0.017 0.000 2.084 101 D HA -0.143 4.498 4.640 0.001 0.000 0.196 101 D C 1.951 178.204 176.300 -0.079 0.000 0.985 101 D CA 0.672 54.650 54.000 -0.036 0.000 0.826 101 D CB -0.159 40.634 40.800 -0.011 0.000 0.978 101 D HN 0.052 nan 8.370 nan 0.000 0.456 102 L N 0.021 121.180 121.223 -0.108 0.000 1.997 102 L HA -0.229 4.111 4.340 0.001 0.000 0.216 102 L C 2.445 179.183 176.870 -0.220 0.000 1.074 102 L CA 1.396 56.126 54.840 -0.183 0.000 0.763 102 L CB -0.465 41.371 42.059 -0.372 0.000 0.890 102 L HN 0.055 nan 8.230 nan 0.000 0.434 103 V N -0.030 119.779 119.914 -0.175 0.000 2.343 103 V HA -0.241 3.879 4.120 0.001 0.000 0.247 103 V C 2.628 178.659 176.094 -0.105 0.000 1.051 103 V CA 1.907 64.145 62.300 -0.102 0.000 1.036 103 V CB -1.100 30.729 31.823 0.010 0.000 0.654 103 V HN 0.684 nan 8.190 nan 0.000 0.451 104 G N -0.671 108.071 108.800 -0.096 0.000 2.442 104 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 104 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 104 G C 1.645 176.440 174.900 -0.176 0.000 1.141 104 G CA 1.670 46.710 45.100 -0.101 0.000 0.763 104 G HN 0.514 nan 8.290 nan 0.000 0.554 105 T N 1.077 115.468 114.554 -0.271 0.000 2.896 105 T HA 0.088 4.439 4.350 0.001 0.000 0.263 105 T C 2.429 176.760 174.700 -0.614 0.000 1.050 105 T CA 0.482 62.303 62.100 -0.465 0.000 1.140 105 T CB -0.124 68.366 68.868 -0.631 0.000 0.877 105 T HN 0.151 nan 8.240 nan 0.000 0.457 106 L N 0.911 121.815 121.223 -0.532 0.000 2.042 106 L HA -0.157 4.183 4.340 0.001 0.000 0.210 106 L C 2.748 179.475 176.870 -0.239 0.000 1.076 106 L CA 1.562 56.166 54.840 -0.393 0.000 0.749 106 L CB -0.572 41.380 42.059 -0.178 0.000 0.893 106 L HN 0.337 nan 8.230 nan 0.000 0.432 107 E N -0.003 120.099 120.200 -0.162 0.000 2.072 107 E HA -0.255 4.096 4.350 0.001 0.000 0.191 107 E C 2.240 178.779 176.600 -0.102 0.000 0.985 107 E CA 1.091 57.438 56.400 -0.088 0.000 0.801 107 E CB -0.190 29.482 29.700 -0.046 0.000 0.750 107 E HN 0.404 nan 8.360 nan 0.000 0.452 108 L N 1.002 122.139 121.223 -0.144 0.000 2.013 108 L HA -0.245 4.095 4.340 0.001 0.000 0.212 108 L C 2.267 179.056 176.870 -0.135 0.000 1.073 108 L CA 1.332 56.100 54.840 -0.121 0.000 0.753 108 L CB -0.132 41.835 42.059 -0.153 0.000 0.890 108 L HN 0.158 nan 8.230 nan 0.000 0.432 109 L N -0.572 120.482 121.223 -0.281 0.000 2.017 109 L HA -0.241 4.099 4.340 0.001 0.000 0.208 109 L C 2.865 179.508 176.870 -0.379 0.000 1.073 109 L CA 1.526 56.131 54.840 -0.392 0.000 0.745 109 L CB -0.664 41.016 42.059 -0.632 0.000 0.894 109 L HN 0.339 nan 8.230 nan 0.000 0.432 110 R N 0.377 120.726 120.500 -0.252 0.000 2.096 110 R HA -0.219 4.122 4.340 0.001 0.000 0.240 110 R C 1.810 178.139 176.300 0.048 0.000 1.139 110 R CA 2.301 58.353 56.100 -0.079 0.000 0.952 110 R CB -0.308 29.981 30.300 -0.018 0.000 0.854 110 R HN 0.359 nan 8.270 nan 0.000 0.436 111 D N 0.168 120.591 120.400 0.037 0.000 2.144 111 D HA -0.124 4.517 4.640 0.001 0.000 0.200 111 D C 1.806 178.200 176.300 0.157 0.000 0.978 111 D CA 1.180 55.229 54.000 0.081 0.000 0.833 111 D CB -0.131 40.699 40.800 0.050 0.000 0.961 111 D HN 0.475 nan 8.370 nan 0.000 0.470 112 E N -0.317 120.015 120.200 0.219 0.000 2.072 112 E HA -0.145 4.206 4.350 0.001 0.000 0.190 112 E C 2.009 178.981 176.600 0.621 0.000 0.982 112 E CA 0.493 57.136 56.400 0.405 0.000 0.803 112 E CB -0.112 29.839 29.700 0.419 0.000 0.755 112 E HN 0.288 nan 8.360 nan 0.000 0.453 113 Y N 1.395 121.898 120.300 0.340 0.000 2.165 113 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 113 Y C 2.572 178.544 175.900 0.120 0.000 1.155 113 Y CA 1.382 59.684 58.100 0.338 0.000 1.164 113 Y CB -0.903 37.722 38.460 0.275 0.000 0.978 113 Y HN 0.089 nan 8.280 nan 0.000 0.513 114 Q N 0.678 120.631 119.800 0.255 0.000 2.077 114 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 114 Q C 2.009 178.020 176.000 0.018 0.000 0.989 114 Q CA 2.272 58.140 55.803 0.109 0.000 0.853 114 Q CB -0.371 28.424 28.738 0.095 0.000 0.907 114 Q HN 0.598 nan 8.270 nan 0.000 0.418 115 Q N -1.123 118.694 119.800 0.028 0.000 2.084 115 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 115 Q C 2.057 177.873 176.000 -0.308 0.000 0.978 115 Q CA 1.276 57.042 55.803 -0.062 0.000 0.844 115 Q CB -0.475 28.286 28.738 0.038 0.000 0.898 115 Q HN 0.583 nan 8.270 nan 0.000 0.426 116 G N 0.936 109.354 108.800 -0.637 0.000 2.422 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 116 G C 1.407 175.976 174.900 -0.551 0.000 1.146 116 G CA 0.674 44.980 45.100 -1.324 0.000 0.769 116 G HN 0.227 nan 8.290 nan 0.000 0.547 117 I N 0.463 120.872 120.570 -0.268 0.000 2.179 117 I HA -0.139 4.031 4.170 0.001 0.000 0.242 117 I C 2.765 178.805 176.117 -0.128 0.000 1.088 117 I CA 1.296 62.511 61.300 -0.142 0.000 1.357 117 I CB -0.222 37.749 38.000 -0.049 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.409 118 E N 0.514 120.642 120.200 -0.120 0.000 2.047 118 E HA -0.250 4.101 4.350 0.001 0.000 0.191 118 E C 2.105 178.641 176.600 -0.107 0.000 0.987 118 E CA 1.190 57.536 56.400 -0.090 0.000 0.799 118 E CB -0.213 29.447 29.700 -0.066 0.000 0.752 118 E HN 0.299 nan 8.360 nan 0.000 0.449 119 L N 0.776 121.904 121.223 -0.158 0.000 2.012 119 L HA -0.185 4.155 4.340 0.001 0.000 0.210 119 L C 2.417 179.213 176.870 -0.123 0.000 1.073 119 L CA 2.223 56.976 54.840 -0.146 0.000 0.748 119 L CB -0.894 41.040 42.059 -0.207 0.000 0.891 119 L HN 0.072 nan 8.230 nan 0.000 0.431 120 T N -1.969 112.492 114.554 -0.155 0.000 2.995 120 T HA -0.144 4.206 4.350 0.001 0.000 0.269 120 T C 1.571 176.223 174.700 -0.079 0.000 1.091 120 T CA 1.276 63.310 62.100 -0.110 0.000 1.128 120 T CB -0.335 68.459 68.868 -0.123 0.000 0.891 120 T HN 0.596 nan 8.240 nan 0.000 0.492 121 D N 0.529 120.882 120.400 -0.079 0.000 2.097 121 D HA -0.021 4.620 4.640 0.001 0.000 0.197 121 D C 2.270 178.542 176.300 -0.047 0.000 0.984 121 D CA 1.192 55.157 54.000 -0.058 0.000 0.826 121 D CB -0.006 40.762 40.800 -0.054 0.000 0.973 121 D HN 0.329 nan 8.370 nan 0.000 0.460 122 K N 0.025 120.395 120.400 -0.050 0.000 2.032 122 K HA -0.150 4.170 4.320 0.001 0.000 0.209 122 K C 2.168 178.748 176.600 -0.034 0.000 1.048 122 K CA 1.236 57.500 56.287 -0.039 0.000 0.927 122 K CB -0.116 32.361 32.500 -0.039 0.000 0.712 122 K HN 0.227 nan 8.250 nan 0.000 0.441 123 E N -0.626 119.551 120.200 -0.039 0.000 2.347 123 E HA -0.070 4.280 4.350 0.001 0.000 0.196 123 E C 0.571 177.154 176.600 -0.028 0.000 1.008 123 E CA 0.459 56.840 56.400 -0.030 0.000 0.852 123 E CB 0.182 29.863 29.700 -0.031 0.000 0.783 123 E HN 0.511 nan 8.360 nan 0.000 0.505 124 G N 2.204 110.984 108.800 -0.033 0.000 2.147 124 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 124 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 124 G C -0.093 174.789 174.900 -0.031 0.000 1.005 124 G CA 0.389 45.471 45.100 -0.030 0.000 0.713 124 G HN 0.324 nan 8.290 nan 0.000 0.515 125 D N 0.609 120.988 120.400 -0.036 0.000 2.483 125 D HA 0.219 4.859 4.640 0.001 0.000 0.220 125 D C 1.630 177.903 176.300 -0.044 0.000 1.173 125 D CA -0.452 53.527 54.000 -0.036 0.000 0.964 125 D CB -0.388 40.393 40.800 -0.032 0.000 1.046 125 D HN 0.298 nan 8.370 nan 0.000 0.517 126 N N 1.970 120.646 118.700 -0.040 0.000 2.120 126 N HA -0.136 4.605 4.740 0.001 0.000 0.188 126 N C 1.807 177.284 175.510 -0.054 0.000 1.024 126 N CA 0.813 53.836 53.050 -0.045 0.000 0.852 126 N CB 0.232 38.697 38.487 -0.037 0.000 1.003 126 N HN 0.263 nan 8.380 nan 0.000 0.424 127 V N 1.544 121.429 119.914 -0.050 0.000 2.287 127 V HA -0.215 3.905 4.120 0.001 0.000 0.248 127 V C 2.333 178.379 176.094 -0.080 0.000 1.053 127 V CA 1.868 64.132 62.300 -0.059 0.000 1.027 127 V CB -0.962 30.834 31.823 -0.045 0.000 0.646 127 V HN 0.357 nan 8.190 nan 0.000 0.447 128 T N -0.176 114.337 114.554 -0.068 0.000 2.777 128 T HA -0.202 4.149 4.350 0.001 0.000 0.266 128 T C 1.882 176.518 174.700 -0.107 0.000 1.040 128 T CA 1.575 63.629 62.100 -0.077 0.000 1.141 128 T CB -0.523 68.322 68.868 -0.038 0.000 0.868 128 T HN 0.555 nan 8.240 nan 0.000 0.444 129 N N 1.050 119.694 118.700 -0.094 0.000 2.021 129 N HA -0.217 4.523 4.740 0.001 0.000 0.198 129 N C 1.346 176.789 175.510 -0.111 0.000 1.041 129 N CA 2.007 54.999 53.050 -0.098 0.000 0.862 129 N CB -0.183 38.258 38.487 -0.076 0.000 1.048 129 N HN 0.220 nan 8.380 nan 0.000 0.427 130 D N 0.681 121.015 120.400 -0.110 0.000 2.117 130 D HA -0.151 4.489 4.640 0.001 0.000 0.197 130 D C 1.979 178.159 176.300 -0.201 0.000 0.987 130 D CA 0.673 54.601 54.000 -0.120 0.000 0.829 130 D CB -0.334 40.410 40.800 -0.094 0.000 0.961 130 D HN 0.380 nan 8.370 nan 0.000 0.460 131 M N -0.168 119.268 119.600 -0.274 0.000 2.082 131 M HA -0.217 4.263 4.480 0.001 0.000 0.258 131 M C 1.495 177.326 176.300 -0.781 0.000 1.069 131 M CA 1.306 56.280 55.300 -0.544 0.000 1.102 131 M CB 0.013 32.337 32.600 -0.460 0.000 1.336 131 M HN 0.015 nan 8.290 nan 0.000 0.404 132 L N 0.406 121.380 121.223 -0.415 0.000 2.093 132 L HA -0.128 4.213 4.340 0.001 0.000 0.208 132 L C 2.208 179.071 176.870 -0.012 0.000 1.085 132 L CA 1.645 56.361 54.840 -0.206 0.000 0.755 132 L CB -1.064 40.927 42.059 -0.113 0.000 0.904 132 L HN 0.379 nan 8.230 nan 0.000 0.435 133 I N -0.691 119.842 120.570 -0.060 0.000 2.127 133 I HA -0.331 3.840 4.170 0.001 0.000 0.241 133 I C 2.605 178.737 176.117 0.026 0.000 1.075 133 I CA 1.341 62.644 61.300 0.005 0.000 1.334 133 I CB -0.520 37.465 38.000 -0.026 0.000 1.040 133 I HN 0.212 nan 8.210 nan 0.000 0.405 134 A N 0.878 123.659 122.820 -0.065 0.000 1.908 134 A HA -0.223 4.097 4.320 0.001 0.000 0.218 134 A C 2.106 179.787 177.584 0.162 0.000 1.181 134 A CA 1.726 53.754 52.037 -0.016 0.000 0.627 134 A CB -0.935 18.000 19.000 -0.108 0.000 0.818 134 A HN 0.338 nan 8.150 nan 0.000 0.445 135 F N 0.097 120.120 119.950 0.122 0.000 2.134 135 F HA -0.097 4.431 4.527 0.001 0.000 0.299 135 F C 2.215 178.161 175.800 0.244 0.000 1.097 135 F CA 1.316 59.438 58.000 0.202 0.000 1.264 135 F CB -0.942 38.284 39.000 0.376 0.000 1.001 135 F HN 0.285 nan 8.300 nan 0.000 0.479 136 K N 0.504 121.184 120.400 0.468 0.000 2.057 136 K HA -0.126 4.194 4.320 0.001 0.000 0.207 136 K C 2.275 178.994 176.600 0.198 0.000 1.049 136 K CA 1.180 57.651 56.287 0.307 0.000 0.931 136 K CB -0.295 32.370 32.500 0.275 0.000 0.714 136 K HN 0.119 nan 8.250 nan 0.000 0.440 137 A N 0.549 123.466 122.820 0.161 0.000 1.903 137 A HA -0.253 4.067 4.320 0.001 0.000 0.219 137 A C 2.219 179.864 177.584 0.102 0.000 1.191 137 A CA 2.481 54.582 52.037 0.107 0.000 0.638 137 A CB -1.075 17.971 19.000 0.076 0.000 0.823 137 A HN 0.482 nan 8.150 nan 0.000 0.451 138 S N -0.942 114.828 115.700 0.115 0.000 2.395 138 S HA -0.029 4.442 4.470 0.001 0.000 0.225 138 S C 1.902 176.563 174.600 0.101 0.000 1.027 138 S CA 1.004 59.227 58.200 0.038 0.000 0.965 138 S CB -0.525 62.699 63.200 0.039 0.000 0.812 138 S HN 0.468 nan 8.310 nan 0.000 0.482 139 I N 1.797 122.522 120.570 0.258 0.000 2.179 139 I HA -0.179 3.991 4.170 0.001 0.000 0.242 139 I C 2.196 178.465 176.117 0.252 0.000 1.088 139 I CA 1.461 62.966 61.300 0.341 0.000 1.357 139 I CB -0.471 37.657 38.000 0.212 0.000 1.051 139 I HN 0.251 nan 8.210 nan 0.000 0.409 140 D N 0.925 121.434 120.400 0.181 0.000 2.133 140 D HA -0.235 4.405 4.640 0.001 0.000 0.195 140 D C 2.080 178.513 176.300 0.222 0.000 0.997 140 D CA 1.314 55.416 54.000 0.170 0.000 0.840 140 D CB -0.245 40.631 40.800 0.127 0.000 0.947 140 D HN 0.282 nan 8.370 nan 0.000 0.452 141 K N -0.194 120.317 120.400 0.185 0.000 2.009 141 K HA -0.182 4.138 4.320 0.001 0.000 0.210 141 K C 2.158 178.888 176.600 0.217 0.000 1.049 141 K CA 1.162 57.590 56.287 0.236 0.000 0.929 141 K CB -0.015 32.524 32.500 0.065 0.000 0.714 141 K HN 0.230 nan 8.250 nan 0.000 0.440 142 H N 0.569 119.790 119.070 0.253 0.000 2.352 142 H HA -0.135 4.422 4.556 0.001 0.000 0.299 142 H C 2.266 177.799 175.328 0.341 0.000 1.097 142 H CA 1.688 57.920 56.048 0.307 0.000 1.311 142 H CB -0.340 29.666 29.762 0.408 0.000 1.377 142 H HN 0.232 nan 8.280 nan 0.000 0.504 143 I N -0.189 120.618 120.570 0.396 0.000 2.127 143 I HA -0.306 3.864 4.170 0.001 0.000 0.241 143 I C 2.711 179.001 176.117 0.288 0.000 1.075 143 I CA 1.536 63.015 61.300 0.297 0.000 1.334 143 I CB -0.376 37.749 38.000 0.209 0.000 1.040 143 I HN 0.297 nan 8.210 nan 0.000 0.405 144 W N 1.877 123.261 121.300 0.139 0.000 2.317 144 W HA -0.279 4.381 4.660 0.001 0.000 0.318 144 W C 2.337 178.911 176.519 0.092 0.000 1.227 144 W CA 1.689 59.091 57.345 0.095 0.000 1.269 144 W CB -0.594 28.900 29.460 0.057 0.000 1.155 144 W HN 0.010 nan 8.180 nan 0.000 0.484 145 M N -0.748 118.499 119.600 -0.588 0.000 2.117 145 M HA -0.157 4.324 4.480 0.001 0.000 0.262 145 M C 2.119 178.129 176.300 -0.483 0.000 1.065 145 M CA 1.789 56.540 55.300 -0.915 0.000 1.114 145 M CB -0.929 31.163 32.600 -0.847 0.000 1.361 145 M HN -0.019 nan 8.290 nan 0.000 0.408 146 F N 0.504 120.401 119.950 -0.089 0.000 2.234 146 F HA -0.078 4.450 4.527 0.001 0.000 0.296 146 F C 2.439 178.293 175.800 0.091 0.000 1.089 146 F CA 1.005 59.010 58.000 0.007 0.000 1.343 146 F CB -0.397 38.600 39.000 -0.005 0.000 1.040 146 F HN -0.049 nan 8.300 nan 0.000 0.498 147 K N 0.348 120.883 120.400 0.226 0.000 2.103 147 K HA -0.114 4.206 4.320 0.001 0.000 0.207 147 K C 2.286 178.973 176.600 0.145 0.000 1.048 147 K CA 1.218 57.616 56.287 0.186 0.000 0.930 147 K CB -0.840 31.768 32.500 0.179 0.000 0.716 147 K HN 0.261 nan 8.250 nan 0.000 0.444 148 A N 0.889 123.754 122.820 0.074 0.000 1.902 148 A HA -0.168 4.153 4.320 0.001 0.000 0.217 148 A C 2.074 179.687 177.584 0.049 0.000 1.181 148 A CA 1.224 53.287 52.037 0.044 0.000 0.623 148 A CB -0.766 18.194 19.000 -0.067 0.000 0.818 148 A HN 0.337 nan 8.150 nan 0.000 0.443 149 F N 0.564 120.473 119.950 -0.068 0.000 2.154 149 F HA -0.142 4.386 4.527 0.001 0.000 0.301 149 F C 1.482 177.300 175.800 0.031 0.000 1.087 149 F CA 1.760 59.745 58.000 -0.026 0.000 1.274 149 F CB -0.127 38.862 39.000 -0.018 0.000 1.009 149 F HN 0.121 nan 8.300 nan 0.000 0.485 150 L N 0.120 121.431 121.223 0.147 0.000 2.612 150 L HA 0.247 4.588 4.340 0.001 0.000 0.230 150 L C 1.498 178.370 176.870 0.002 0.000 1.140 150 L CA 0.485 55.368 54.840 0.072 0.000 0.896 150 L CB -0.890 41.289 42.059 0.200 0.000 1.065 150 L HN 0.409 nan 8.230 nan 0.000 0.447 151 G N 0.673 109.464 108.800 -0.016 0.000 2.198 151 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 151 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 151 G C 0.114 175.037 174.900 0.038 0.000 1.042 151 G CA 0.184 45.282 45.100 -0.004 0.000 0.791 151 G HN 0.411 nan 8.290 nan 0.000 0.502 152 K N -0.560 119.882 120.400 0.070 0.000 2.350 152 K HA 0.799 5.119 4.320 0.001 0.000 0.241 152 K C 0.410 177.078 176.600 0.114 0.000 0.994 152 K CA -0.376 55.961 56.287 0.083 0.000 0.839 152 K CB 2.000 34.552 32.500 0.086 0.000 1.244 152 K HN 0.489 nan 8.250 nan 0.000 0.443 153 A N 1.517 124.400 122.820 0.105 0.000 2.351 153 A HA 0.283 4.604 4.320 0.001 0.000 0.257 153 A C -1.866 175.804 177.584 0.143 0.000 1.087 153 A CA -1.204 50.908 52.037 0.125 0.000 0.798 153 A CB -0.131 18.920 19.000 0.086 0.000 1.033 153 A HN 0.444 nan 8.150 nan 0.000 0.488 154 P HA -0.105 nan 4.420 nan 0.000 0.218 154 P C 0.569 177.947 177.300 0.129 0.000 1.148 154 P CA 1.256 64.471 63.100 0.192 0.000 0.822 154 P CB 0.064 31.892 31.700 0.214 0.000 0.784 155 L N -1.647 119.633 121.223 0.095 0.000 2.857 155 L HA 0.234 4.575 4.340 0.001 0.000 0.249 155 L C 1.248 178.153 176.870 0.058 0.000 1.172 155 L CA -0.360 54.522 54.840 0.070 0.000 0.980 155 L CB -0.298 41.794 42.059 0.055 0.000 1.299 155 L HN 0.102 nan 8.230 nan 0.000 0.535 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440