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 2gey_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMAERKALCL EMVAAWNRWD LSGIIKHWSP DIVHYSEDNE VSSADMVKLM DATA SEQUENCE EGGLKAFPDL QLEVKSIMAE EDRVALRITV TATHQGEFMG VQPTGQRVSW DATA SEQUENCE HLVEELRFVD GKVVEHWDVI NMRPLLVRLG KLPDVPKVVL EASAKLAAAL DATA SEQUENCE EHHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.079 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 3 M N 1.276 120.841 119.600 -0.058 0.000 2.108 3 M HA -0.079 4.400 4.480 -0.001 0.000 0.261 3 M C 2.535 178.790 176.300 -0.076 0.000 1.066 3 M CA 2.385 57.648 55.300 -0.063 0.000 1.107 3 M CB -0.949 31.631 32.600 -0.033 0.000 1.356 3 M HN 0.910 nan 8.290 nan 0.000 0.406 4 A N 0.306 123.090 122.820 -0.060 0.000 1.908 4 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 4 A C 1.905 179.443 177.584 -0.077 0.000 1.181 4 A CA 1.961 53.965 52.037 -0.055 0.000 0.627 4 A CB -0.699 18.278 19.000 -0.039 0.000 0.818 4 A HN 0.545 nan 8.150 nan 0.000 0.445 5 E N -0.671 119.472 120.200 -0.094 0.000 2.072 5 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 5 E C 2.346 178.827 176.600 -0.199 0.000 0.985 5 E CA 1.022 57.353 56.400 -0.115 0.000 0.801 5 E CB -0.132 29.509 29.700 -0.099 0.000 0.750 5 E HN 0.533 nan 8.360 nan 0.000 0.452 6 R N 0.865 121.190 120.500 -0.291 0.000 2.092 6 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 6 R C 2.220 178.330 176.300 -0.317 0.000 1.119 6 R CA 1.010 56.777 56.100 -0.555 0.000 0.970 6 R CB -0.089 29.789 30.300 -0.704 0.000 0.864 6 R HN 0.044 nan 8.270 nan 0.000 0.440 7 K N 0.546 120.853 120.400 -0.154 0.000 2.032 7 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 7 K C 2.209 178.780 176.600 -0.048 0.000 1.048 7 K CA 1.533 57.785 56.287 -0.058 0.000 0.927 7 K CB -0.220 32.259 32.500 -0.035 0.000 0.712 7 K HN 0.141 nan 8.250 nan 0.000 0.441 8 A N 1.503 124.282 122.820 -0.068 0.000 1.908 8 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 8 A C 2.162 179.712 177.584 -0.057 0.000 1.181 8 A CA 1.357 53.364 52.037 -0.050 0.000 0.627 8 A CB -0.671 18.299 19.000 -0.049 0.000 0.818 8 A HN 0.170 nan 8.150 nan 0.000 0.445 9 L N -0.909 120.253 121.223 -0.101 0.000 2.046 9 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 9 L C 2.722 179.552 176.870 -0.067 0.000 1.077 9 L CA 1.293 56.056 54.840 -0.128 0.000 0.747 9 L CB -0.670 41.304 42.059 -0.141 0.000 0.896 9 L HN 0.491 nan 8.230 nan 0.000 0.432 10 C N -0.189 119.142 119.300 0.052 0.000 2.425 10 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 10 C C 2.684 177.731 174.990 0.094 0.000 1.280 10 C CA 0.512 59.618 59.018 0.146 0.000 1.744 10 C CB -0.822 27.034 27.740 0.193 0.000 1.989 10 C HN 0.441 nan 8.230 nan 0.000 0.491 11 L N 0.483 121.734 121.223 0.047 0.000 2.291 11 L HA -0.076 4.263 4.340 -0.001 0.000 0.214 11 L C 2.619 179.510 176.870 0.034 0.000 1.120 11 L CA 0.992 55.857 54.840 0.042 0.000 0.799 11 L CB -0.624 41.447 42.059 0.019 0.000 0.925 11 L HN 0.328 nan 8.230 nan 0.000 0.446 12 E N 0.053 120.258 120.200 0.009 0.000 2.106 12 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 12 E C 2.234 178.865 176.600 0.051 0.000 0.984 12 E CA 1.172 57.582 56.400 0.017 0.000 0.806 12 E CB -0.135 29.567 29.700 0.003 0.000 0.750 12 E HN 0.521 nan 8.360 nan 0.000 0.458 13 M N 0.082 119.716 119.600 0.056 0.000 2.117 13 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 13 M C 2.383 178.801 176.300 0.196 0.000 1.065 13 M CA 0.998 56.378 55.300 0.134 0.000 1.114 13 M CB -0.294 32.422 32.600 0.194 0.000 1.361 13 M HN -0.073 nan 8.290 nan 0.000 0.408 14 V N 0.619 120.654 119.914 0.202 0.000 2.287 14 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 14 V C 2.672 178.850 176.094 0.141 0.000 1.053 14 V CA 2.103 64.532 62.300 0.216 0.000 1.027 14 V CB -1.284 30.614 31.823 0.124 0.000 0.646 14 V HN 0.539 nan 8.190 nan 0.000 0.447 15 A N -0.092 122.766 122.820 0.063 0.000 1.940 15 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 15 A C 2.433 179.998 177.584 -0.032 0.000 1.176 15 A CA 2.152 54.189 52.037 -0.001 0.000 0.631 15 A CB -0.774 18.220 19.000 -0.010 0.000 0.814 15 A HN 0.588 nan 8.150 nan 0.000 0.446 16 A N -1.375 121.439 122.820 -0.010 0.000 1.877 16 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 16 A C 2.008 179.532 177.584 -0.100 0.000 1.186 16 A CA 1.385 53.375 52.037 -0.079 0.000 0.620 16 A CB -1.010 17.927 19.000 -0.105 0.000 0.822 16 A HN 0.751 nan 8.150 nan 0.000 0.443 17 W N 0.325 121.596 121.300 -0.049 0.000 2.318 17 W HA -0.194 4.465 4.660 -0.001 0.000 0.313 17 W C 2.011 178.399 176.519 -0.219 0.000 1.221 17 W CA 1.288 58.607 57.345 -0.043 0.000 1.266 17 W CB -0.156 29.311 29.460 0.010 0.000 1.150 17 W HN 0.327 nan 8.180 nan 0.000 0.496 18 N N -0.063 118.610 118.700 -0.045 0.000 2.494 18 N HA -0.069 4.670 4.740 -0.001 0.000 0.182 18 N C 1.344 176.310 175.510 -0.906 0.000 1.076 18 N CA 1.081 53.912 53.050 -0.365 0.000 0.908 18 N CB -0.319 38.049 38.487 -0.198 0.000 0.967 18 N HN 0.421 nan 8.380 nan 0.000 0.449 19 R N -0.769 119.319 120.500 -0.686 0.000 2.468 19 R HA 0.088 4.428 4.340 -0.001 0.000 0.280 19 R C -0.504 175.578 176.300 -0.363 0.000 0.963 19 R CA -0.327 55.341 56.100 -0.720 0.000 1.083 19 R CB -0.373 29.749 30.300 -0.296 0.000 1.200 19 R HN -0.024 nan 8.270 nan 0.000 0.541 20 W N 1.357 122.705 121.300 0.081 0.000 4.949 20 W HA -0.195 4.466 4.660 0.000 0.000 0.380 20 W C -0.839 175.664 176.519 -0.026 0.000 1.446 20 W CA 0.513 57.900 57.345 0.070 0.000 0.869 20 W CB -2.382 27.130 29.460 0.087 0.000 2.591 20 W HN 0.365 nan 8.180 nan 0.000 1.398 21 D N 0.831 121.229 120.400 -0.003 0.000 2.462 21 D HA 0.406 5.046 4.640 -0.001 0.000 0.249 21 D C 1.027 177.192 176.300 -0.225 0.000 1.117 21 D CA -0.342 53.609 54.000 -0.081 0.000 0.900 21 D CB 0.168 40.919 40.800 -0.082 0.000 1.039 21 D HN 0.056 nan 8.370 nan 0.000 0.516 22 L N 1.663 122.735 121.223 -0.252 0.000 2.141 22 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 22 L C 2.208 178.855 176.870 -0.371 0.000 1.094 22 L CA 0.605 55.204 54.840 -0.401 0.000 0.763 22 L CB -0.332 41.533 42.059 -0.324 0.000 0.908 22 L HN 0.324 nan 8.230 nan 0.000 0.437 23 S N 0.264 115.806 115.700 -0.263 0.000 2.399 23 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 23 S C 1.938 176.375 174.600 -0.271 0.000 1.022 23 S CA 1.324 59.372 58.200 -0.254 0.000 0.983 23 S CB -0.304 62.792 63.200 -0.173 0.000 0.803 23 S HN 0.556 nan 8.310 nan 0.000 0.480 24 G N 0.383 109.045 108.800 -0.229 0.000 2.598 24 G HA2 0.023 3.983 3.960 -0.001 0.000 0.215 24 G HA3 0.023 3.983 3.960 -0.001 0.000 0.215 24 G C 1.216 176.032 174.900 -0.141 0.000 1.131 24 G CA 0.508 45.503 45.100 -0.175 0.000 0.785 24 G HN 0.573 nan 8.290 nan 0.000 0.539 25 I N 0.705 121.110 120.570 -0.274 0.000 2.512 25 I HA 0.071 4.240 4.170 -0.001 0.000 0.247 25 I C 2.542 178.377 176.117 -0.471 0.000 1.094 25 I CA 0.506 61.656 61.300 -0.250 0.000 1.427 25 I CB -0.161 37.582 38.000 -0.427 0.000 1.149 25 I HN 0.228 nan 8.210 nan 0.000 0.438 26 I N 0.433 120.520 120.570 -0.804 0.000 2.614 26 I HA -0.195 3.974 4.170 -0.001 0.000 0.258 26 I C 2.320 178.055 176.117 -0.636 0.000 1.189 26 I CA 1.231 61.766 61.300 -1.276 0.000 1.462 26 I CB -0.613 36.697 38.000 -1.149 0.000 1.092 26 I HN 0.205 nan 8.210 nan 0.000 0.442 27 K N 0.298 120.433 120.400 -0.442 0.000 2.360 27 K HA -0.167 4.153 4.320 -0.001 0.000 0.201 27 K C 1.292 177.707 176.600 -0.309 0.000 1.046 27 K CA 1.397 57.473 56.287 -0.353 0.000 0.945 27 K CB -0.600 31.660 32.500 -0.401 0.000 0.750 27 K HN 0.506 nan 8.250 nan 0.000 0.464 28 H N -0.813 118.236 119.070 -0.035 0.000 2.539 28 H HA 0.077 4.632 4.556 -0.001 0.000 0.269 28 H C -0.220 175.257 175.328 0.247 0.000 0.980 28 H CA -0.081 56.041 56.048 0.123 0.000 1.152 28 H CB 0.039 29.905 29.762 0.173 0.000 1.407 28 H HN 0.175 nan 8.280 nan 0.000 0.564 29 W N 1.979 123.308 121.300 0.048 0.000 2.272 29 W HA 0.230 4.889 4.660 -0.001 0.000 0.318 29 W C 1.077 177.578 176.519 -0.030 0.000 1.255 29 W CA -1.073 56.263 57.345 -0.015 0.000 1.200 29 W CB 0.435 29.886 29.460 -0.015 0.000 1.170 29 W HN -0.119 nan 8.180 nan 0.000 0.549 30 S N 3.773 119.557 115.700 0.141 0.000 2.568 30 S HA 0.096 4.565 4.470 -0.001 0.000 0.282 30 S C -1.126 173.516 174.600 0.069 0.000 1.338 30 S CA -0.796 57.444 58.200 0.066 0.000 1.045 30 S CB 0.802 63.997 63.200 -0.008 0.000 0.873 30 S HN 0.214 nan 8.310 nan 0.000 0.516 31 P HA -0.043 nan 4.420 nan 0.000 0.218 31 P C 0.075 177.376 177.300 0.001 0.000 1.146 31 P CA 1.107 64.231 63.100 0.040 0.000 0.813 31 P CB 0.045 31.761 31.700 0.026 0.000 0.778 32 D N -1.153 119.229 120.400 -0.031 0.000 2.388 32 D HA 0.101 4.741 4.640 -0.001 0.000 0.221 32 D C 0.807 177.017 176.300 -0.149 0.000 1.133 32 D CA -0.315 53.644 54.000 -0.069 0.000 0.831 32 D CB -0.012 40.759 40.800 -0.048 0.000 0.962 32 D HN 0.240 nan 8.370 nan 0.000 0.502 33 I N 1.460 121.906 120.570 -0.206 0.000 2.775 33 I HA -0.103 4.067 4.170 -0.001 0.000 0.290 33 I C -0.497 175.290 176.117 -0.550 0.000 1.203 33 I CA 0.261 61.306 61.300 -0.424 0.000 1.433 33 I CB 0.601 38.243 38.000 -0.598 0.000 1.354 33 I HN -0.330 nan 8.210 nan 0.000 0.579 34 V N 7.490 127.004 119.914 -0.667 0.000 2.495 34 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 34 V C -0.323 175.111 176.094 -1.100 0.000 1.031 34 V CA -0.703 61.132 62.300 -0.775 0.000 0.871 34 V CB 1.531 32.968 31.823 -0.645 0.000 0.988 34 V HN 0.608 nan 8.190 nan 0.000 0.432 35 H N 3.938 122.542 119.070 -0.777 0.000 2.457 35 H HA 0.555 5.111 4.556 -0.001 0.000 0.335 35 H C -1.493 173.413 175.328 -0.703 0.000 1.115 35 H CA -0.257 55.410 56.048 -0.636 0.000 1.219 35 H CB 1.712 31.218 29.762 -0.426 0.000 1.471 35 H HN 0.581 nan 8.280 nan 0.000 0.491 36 Y N 0.259 120.509 120.300 -0.083 0.000 2.462 36 Y HA 0.363 4.913 4.550 -0.001 0.000 0.346 36 Y C 0.311 176.284 175.900 0.122 0.000 0.976 36 Y CA -0.720 57.383 58.100 0.006 0.000 1.044 36 Y CB 2.300 40.767 38.460 0.011 0.000 1.230 36 Y HN 0.456 nan 8.280 nan 0.000 0.455 37 S N 1.596 117.455 115.700 0.265 0.000 2.572 37 S HA 0.356 4.826 4.470 -0.001 0.000 0.274 37 S C -0.881 173.821 174.600 0.169 0.000 1.150 37 S CA -0.680 57.646 58.200 0.211 0.000 0.944 37 S CB 0.552 63.844 63.200 0.153 0.000 1.071 37 S HN 0.831 nan 8.310 nan 0.000 0.479 38 E N 2.636 122.927 120.200 0.151 0.000 2.476 38 E HA -0.203 4.146 4.350 -0.001 0.000 0.251 38 E C -0.706 175.963 176.600 0.114 0.000 1.130 38 E CA 0.711 57.178 56.400 0.111 0.000 0.736 38 E CB -1.322 28.427 29.700 0.082 0.000 1.298 38 E HN 0.803 nan 8.360 nan 0.000 0.400 39 D N -1.466 119.026 120.400 0.152 0.000 3.059 39 D HA -0.165 4.474 4.640 -0.001 0.000 0.220 39 D C -0.322 176.077 176.300 0.164 0.000 1.169 39 D CA 1.212 55.299 54.000 0.144 0.000 0.902 39 D CB -1.010 39.838 40.800 0.079 0.000 1.116 39 D HN 0.401 nan 8.370 nan 0.000 0.417 40 N N 0.685 119.495 118.700 0.183 0.000 2.272 40 N HA 0.288 5.027 4.740 -0.001 0.000 0.305 40 N C -0.034 175.585 175.510 0.181 0.000 1.103 40 N CA -0.466 52.679 53.050 0.159 0.000 0.791 40 N CB 1.373 39.918 38.487 0.096 0.000 1.356 40 N HN 0.051 nan 8.380 nan 0.000 0.486 41 E N 0.385 120.661 120.200 0.127 0.000 2.373 41 E HA 0.279 4.628 4.350 -0.001 0.000 0.267 41 E C -0.555 176.027 176.600 -0.031 0.000 1.032 41 E CA -0.255 56.132 56.400 -0.021 0.000 0.889 41 E CB 1.178 30.826 29.700 -0.085 0.000 0.984 41 E HN 0.159 nan 8.360 nan 0.000 0.425 42 V N 2.811 122.681 119.914 -0.073 0.000 2.448 42 V HA 0.126 4.246 4.120 -0.001 0.000 0.295 42 V C 0.119 176.178 176.094 -0.058 0.000 1.025 42 V CA -0.801 61.471 62.300 -0.046 0.000 0.859 42 V CB 1.639 33.439 31.823 -0.038 0.000 0.988 42 V HN 0.818 nan 8.190 nan 0.000 0.431 43 S N 3.397 119.072 115.700 -0.041 0.000 2.573 43 S HA 0.094 4.564 4.470 -0.001 0.000 0.277 43 S C 1.292 175.882 174.600 -0.016 0.000 1.346 43 S CA 0.167 58.354 58.200 -0.021 0.000 1.034 43 S CB 1.119 64.311 63.200 -0.012 0.000 0.879 43 S HN 0.662 nan 8.310 nan 0.000 0.528 44 S N 2.266 117.996 115.700 0.050 0.000 2.383 44 S HA -0.095 4.375 4.470 -0.001 0.000 0.229 44 S C 2.289 176.933 174.600 0.073 0.000 1.030 44 S CA 1.154 59.404 58.200 0.083 0.000 1.002 44 S CB -1.027 62.304 63.200 0.218 0.000 0.829 44 S HN 0.931 nan 8.310 nan 0.000 0.467 45 A N 1.981 124.832 122.820 0.052 0.000 1.883 45 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 45 A C 1.830 179.427 177.584 0.022 0.000 1.186 45 A CA 1.943 54.004 52.037 0.039 0.000 0.624 45 A CB -0.732 18.283 19.000 0.025 0.000 0.822 45 A HN 0.371 nan 8.150 nan 0.000 0.444 46 D N -1.284 119.116 120.400 0.001 0.000 2.149 46 D HA -0.096 4.544 4.640 -0.001 0.000 0.201 46 D C 1.817 178.111 176.300 -0.010 0.000 0.972 46 D CA 1.466 55.463 54.000 -0.005 0.000 0.835 46 D CB -0.347 40.445 40.800 -0.014 0.000 0.966 46 D HN 0.373 nan 8.370 nan 0.000 0.476 47 M N 0.391 119.951 119.600 -0.067 0.000 2.086 47 M HA -0.124 4.356 4.480 -0.001 0.000 0.261 47 M C 1.899 178.228 176.300 0.048 0.000 1.067 47 M CA 1.249 56.489 55.300 -0.100 0.000 1.116 47 M CB -0.439 31.886 32.600 -0.457 0.000 1.348 47 M HN -0.140 nan 8.290 nan 0.000 0.407 48 V N 0.263 120.229 119.914 0.087 0.000 2.343 48 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 48 V C 2.257 178.394 176.094 0.070 0.000 1.051 48 V CA 1.956 64.308 62.300 0.086 0.000 1.036 48 V CB -0.864 30.991 31.823 0.053 0.000 0.654 48 V HN 0.493 nan 8.190 nan 0.000 0.451 49 K N -0.219 120.216 120.400 0.058 0.000 2.103 49 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 49 K C 2.079 178.735 176.600 0.094 0.000 1.048 49 K CA 1.355 57.678 56.287 0.060 0.000 0.930 49 K CB -0.300 32.224 32.500 0.039 0.000 0.716 49 K HN 0.370 nan 8.250 nan 0.000 0.444 50 L N 0.307 121.593 121.223 0.105 0.000 2.093 50 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 50 L C 2.454 179.464 176.870 0.233 0.000 1.085 50 L CA 1.043 55.974 54.840 0.152 0.000 0.755 50 L CB -0.276 41.859 42.059 0.127 0.000 0.904 50 L HN 0.227 nan 8.230 nan 0.000 0.435 51 M N -0.715 119.035 119.600 0.250 0.000 2.099 51 M HA -0.200 4.280 4.480 -0.001 0.000 0.262 51 M C 2.139 178.625 176.300 0.311 0.000 1.067 51 M CA 1.748 57.280 55.300 0.387 0.000 1.124 51 M CB -0.370 32.408 32.600 0.297 0.000 1.353 51 M HN 0.158 nan 8.290 nan 0.000 0.410 52 E N 0.136 120.441 120.200 0.175 0.000 2.051 52 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 52 E C 2.162 178.854 176.600 0.153 0.000 0.991 52 E CA 1.227 57.705 56.400 0.130 0.000 0.799 52 E CB -0.375 29.368 29.700 0.071 0.000 0.748 52 E HN 0.634 nan 8.360 nan 0.000 0.449 53 G N 0.664 109.563 108.800 0.165 0.000 2.408 53 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 53 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 53 G C 1.559 176.601 174.900 0.236 0.000 1.150 53 G CA 0.739 45.945 45.100 0.177 0.000 0.776 53 G HN 0.377 nan 8.290 nan 0.000 0.542 54 G N 0.763 109.742 108.800 0.299 0.000 2.418 54 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.217 54 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.217 54 G C 1.707 176.792 174.900 0.309 0.000 1.158 54 G CA 0.950 46.236 45.100 0.311 0.000 0.771 54 G HN 0.350 nan 8.290 nan 0.000 0.545 55 L N 0.764 122.189 121.223 0.337 0.000 2.083 55 L HA 0.095 4.435 4.340 -0.001 0.000 0.209 55 L C 2.624 179.574 176.870 0.134 0.000 1.083 55 L CA 2.025 57.051 54.840 0.309 0.000 0.752 55 L CB -0.518 41.740 42.059 0.332 0.000 0.899 55 L HN 0.239 nan 8.230 nan 0.000 0.433 56 K N -0.986 119.466 120.400 0.086 0.000 2.057 56 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 56 K C 1.935 178.487 176.600 -0.079 0.000 1.049 56 K CA 1.270 57.561 56.287 0.007 0.000 0.931 56 K CB -0.099 32.414 32.500 0.021 0.000 0.714 56 K HN 0.394 nan 8.250 nan 0.000 0.440 57 A N 0.239 122.960 122.820 -0.164 0.000 1.929 57 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 57 A C 0.490 177.627 177.584 -0.745 0.000 1.176 57 A CA 0.852 52.585 52.037 -0.507 0.000 0.628 57 A CB -0.050 18.466 19.000 -0.806 0.000 0.816 57 A HN 0.275 nan 8.150 nan 0.000 0.444 58 F N -0.513 119.449 119.950 0.020 0.000 2.523 58 F HA 0.323 4.850 4.527 -0.001 0.000 0.322 58 F C -1.861 173.942 175.800 0.005 0.000 1.361 58 F CA -2.386 55.635 58.000 0.036 0.000 1.151 58 F CB 1.142 40.190 39.000 0.080 0.000 1.391 58 F HN 0.076 nan 8.300 nan 0.000 0.566 59 P HA -0.120 nan 4.420 nan 0.000 0.226 59 P C 0.447 177.439 177.300 -0.513 0.000 1.153 59 P CA 1.251 64.228 63.100 -0.205 0.000 0.777 59 P CB 0.199 31.766 31.700 -0.223 0.000 0.794 60 D N -0.710 119.560 120.400 -0.218 0.000 2.424 60 D HA 0.072 4.712 4.640 -0.001 0.000 0.220 60 D C 0.730 177.205 176.300 0.291 0.000 1.150 60 D CA -0.653 53.267 54.000 -0.133 0.000 0.831 60 D CB -1.104 39.666 40.800 -0.049 0.000 0.981 60 D HN 0.085 nan 8.370 nan 0.000 0.500 61 L N -1.285 120.150 121.223 0.354 0.000 2.483 61 L HA 0.389 4.728 4.340 -0.001 0.000 0.276 61 L C -0.075 176.981 176.870 0.309 0.000 1.213 61 L CA 0.377 55.373 54.840 0.259 0.000 0.843 61 L CB 0.345 42.510 42.059 0.177 0.000 1.107 61 L HN -0.167 nan 8.230 nan 0.000 0.487 62 Q N 2.551 122.374 119.800 0.038 0.000 2.347 62 Q HA 0.556 4.895 4.340 -0.001 0.000 0.271 62 Q C -1.477 174.426 176.000 -0.161 0.000 1.064 62 Q CA -0.647 55.146 55.803 -0.018 0.000 0.800 62 Q CB 2.463 31.201 28.738 -0.000 0.000 1.304 62 Q HN 0.604 nan 8.270 nan 0.000 0.438 63 L N 1.685 122.823 121.223 -0.141 0.000 2.275 63 L HA 0.357 4.696 4.340 -0.001 0.000 0.288 63 L C 0.282 177.081 176.870 -0.118 0.000 1.046 63 L CA 0.064 54.795 54.840 -0.181 0.000 0.805 63 L CB 1.146 43.118 42.059 -0.144 0.000 1.193 63 L HN 0.527 nan 8.230 nan 0.000 0.426 64 E N 2.800 122.922 120.200 -0.130 0.000 2.133 64 E HA 0.374 4.724 4.350 -0.001 0.000 0.274 64 E C -1.267 175.299 176.600 -0.056 0.000 0.930 64 E CA -0.697 55.656 56.400 -0.079 0.000 0.770 64 E CB 1.402 31.057 29.700 -0.075 0.000 1.104 64 E HN 0.339 nan 8.360 nan 0.000 0.403 65 V N 6.813 126.710 119.914 -0.029 0.000 2.405 65 V HA 0.034 4.154 4.120 -0.001 0.000 0.264 65 V C 1.088 177.178 176.094 -0.007 0.000 1.048 65 V CA -0.174 62.120 62.300 -0.010 0.000 0.966 65 V CB 0.762 32.588 31.823 0.006 0.000 1.015 65 V HN 0.660 nan 8.190 nan 0.000 0.477 66 K N 2.234 122.633 120.400 -0.003 0.000 2.186 66 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 66 K C 0.813 177.414 176.600 0.002 0.000 1.052 66 K CA 0.548 56.835 56.287 0.000 0.000 0.965 66 K CB 0.353 32.857 32.500 0.007 0.000 0.746 66 K HN 0.584 nan 8.250 nan 0.000 0.457 67 S N -0.501 115.203 115.700 0.007 0.000 2.537 67 S HA 0.614 5.083 4.470 -0.001 0.000 0.270 67 S C -1.758 172.851 174.600 0.015 0.000 1.142 67 S CA -0.825 57.379 58.200 0.007 0.000 0.870 67 S CB 1.153 64.356 63.200 0.005 0.000 1.112 67 S HN 0.160 nan 8.310 nan 0.000 0.466 68 I N 4.319 124.898 120.570 0.014 0.000 2.619 68 I HA 0.695 4.864 4.170 -0.001 0.000 0.292 68 I C -1.235 174.891 176.117 0.016 0.000 1.100 68 I CA -0.749 60.564 61.300 0.022 0.000 1.043 68 I CB 1.809 39.824 38.000 0.025 0.000 1.239 68 I HN 0.874 nan 8.210 nan 0.000 0.420 69 M N 6.882 126.494 119.600 0.021 0.000 2.484 69 M HA 0.811 5.291 4.480 -0.001 0.000 0.289 69 M C -2.051 174.261 176.300 0.021 0.000 1.206 69 M CA -0.422 54.886 55.300 0.013 0.000 0.892 69 M CB 2.239 34.843 32.600 0.007 0.000 1.712 69 M HN 0.700 nan 8.290 nan 0.000 0.462 70 A N 3.036 125.863 122.820 0.012 0.000 2.486 70 A HA 0.819 5.139 4.320 -0.001 0.000 0.300 70 A C -1.614 175.975 177.584 0.008 0.000 1.048 70 A CA -0.459 51.587 52.037 0.016 0.000 0.696 70 A CB 1.953 20.954 19.000 0.002 0.000 1.278 70 A HN 0.864 nan 8.150 nan 0.000 0.405 71 E N 1.345 121.554 120.200 0.016 0.000 2.352 71 E HA 0.426 4.775 4.350 -0.001 0.000 0.280 71 E C -0.302 176.311 176.600 0.021 0.000 0.930 71 E CA -0.532 55.873 56.400 0.009 0.000 0.765 71 E CB 1.009 30.708 29.700 -0.002 0.000 1.219 71 E HN 0.703 nan 8.360 nan 0.000 0.434 72 E N 1.413 121.623 120.200 0.017 0.000 3.360 72 E HA -0.284 4.066 4.350 -0.001 0.000 0.397 72 E C 0.264 176.894 176.600 0.049 0.000 1.549 72 E CA 2.148 58.565 56.400 0.028 0.000 1.539 72 E CB -0.890 28.827 29.700 0.028 0.000 1.621 72 E HN 0.876 nan 8.360 nan 0.000 0.465 73 D N 1.779 122.230 120.400 0.084 0.000 2.342 73 D HA 0.130 4.770 4.640 -0.001 0.000 0.221 73 D C 0.436 176.874 176.300 0.230 0.000 1.101 73 D CA 0.226 54.310 54.000 0.141 0.000 0.837 73 D CB 0.011 40.903 40.800 0.154 0.000 0.938 73 D HN 0.096 nan 8.370 nan 0.000 0.508 74 R N -0.324 120.281 120.500 0.175 0.000 2.732 74 R HA 0.747 5.086 4.340 -0.001 0.000 0.278 74 R C -1.057 175.351 176.300 0.179 0.000 0.976 74 R CA -1.012 55.217 56.100 0.215 0.000 0.963 74 R CB 2.634 33.011 30.300 0.129 0.000 1.150 74 R HN -0.128 nan 8.270 nan 0.000 0.478 75 V N 0.746 120.798 119.914 0.230 0.000 2.841 75 V HA 0.713 4.833 4.120 -0.001 0.000 0.310 75 V C -0.893 175.288 176.094 0.144 0.000 1.090 75 V CA -0.912 61.490 62.300 0.170 0.000 0.930 75 V CB 1.955 33.906 31.823 0.214 0.000 1.014 75 V HN 0.929 nan 8.190 nan 0.000 0.425 76 A N 4.444 127.317 122.820 0.089 0.000 2.371 76 A HA 0.980 5.300 4.320 -0.001 0.000 0.311 76 A C -1.509 176.112 177.584 0.062 0.000 1.068 76 A CA -0.471 51.606 52.037 0.068 0.000 0.744 76 A CB 1.335 20.352 19.000 0.029 0.000 1.239 76 A HN 0.701 nan 8.150 nan 0.000 0.435 77 L N 1.610 122.875 121.223 0.069 0.000 2.381 77 L HA 0.602 4.941 4.340 -0.001 0.000 0.274 77 L C 0.273 177.174 176.870 0.051 0.000 0.988 77 L CA -0.244 54.633 54.840 0.061 0.000 0.824 77 L CB 1.950 44.059 42.059 0.082 0.000 1.263 77 L HN 0.805 nan 8.230 nan 0.000 0.410 78 R N 3.716 124.237 120.500 0.036 0.000 2.229 78 R HA 0.754 5.093 4.340 -0.001 0.000 0.328 78 R C -1.240 175.075 176.300 0.024 0.000 1.009 78 R CA -0.235 55.885 56.100 0.033 0.000 0.864 78 R CB 0.552 30.866 30.300 0.023 0.000 1.085 78 R HN 0.652 nan 8.270 nan 0.000 0.453 79 I N 2.809 123.391 120.570 0.020 0.000 2.545 79 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 79 I C -0.450 175.629 176.117 -0.063 0.000 1.040 79 I CA -0.781 60.501 61.300 -0.030 0.000 1.068 79 I CB 2.706 40.673 38.000 -0.055 0.000 1.251 79 I HN 0.552 nan 8.210 nan 0.000 0.424 80 T N 5.042 119.527 114.554 -0.116 0.000 2.771 80 T HA 0.484 4.834 4.350 -0.001 0.000 0.281 80 T C -0.304 174.136 174.700 -0.434 0.000 0.982 80 T CA -0.445 61.510 62.100 -0.242 0.000 0.978 80 T CB 1.565 70.376 68.868 -0.094 0.000 0.930 80 T HN 0.159 nan 8.240 nan 0.000 0.447 81 V N 4.298 123.748 119.914 -0.773 0.000 2.472 81 V HA 0.691 4.811 4.120 -0.001 0.000 0.290 81 V C 0.514 176.077 176.094 -0.884 0.000 1.037 81 V CA -0.780 60.926 62.300 -0.990 0.000 0.908 81 V CB 1.560 32.285 31.823 -1.830 0.000 0.985 81 V HN 1.094 nan 8.190 nan 0.000 0.454 82 T N 1.450 115.659 114.554 -0.575 0.000 2.893 82 T HA 0.948 5.298 4.350 -0.001 0.000 0.291 82 T C -0.517 174.030 174.700 -0.255 0.000 1.028 82 T CA -0.266 61.610 62.100 -0.372 0.000 0.995 82 T CB 2.200 70.945 68.868 -0.204 0.000 1.051 82 T HN 1.347 nan 8.240 nan 0.000 0.470 83 A N 1.517 124.250 122.820 -0.145 0.000 2.511 83 A HA 0.811 5.131 4.320 -0.001 0.000 0.293 83 A C -0.609 177.041 177.584 0.109 0.000 1.098 83 A CA -1.059 50.985 52.037 0.012 0.000 0.643 83 A CB 0.911 19.942 19.000 0.052 0.000 1.302 83 A HN 0.931 nan 8.150 nan 0.000 0.446 84 T N 0.706 115.375 114.554 0.191 0.000 2.859 84 T HA 0.451 4.800 4.350 -0.001 0.000 0.281 84 T C -0.303 174.622 174.700 0.375 0.000 1.005 84 T CA -0.126 62.102 62.100 0.214 0.000 1.025 84 T CB 0.802 69.739 68.868 0.114 0.000 0.977 84 T HN 0.609 nan 8.240 nan 0.000 0.458 85 H N 3.102 122.317 119.070 0.242 0.000 3.067 85 H HA 0.128 4.684 4.556 -0.001 0.000 0.265 85 H C 0.428 175.757 175.328 0.001 0.000 1.234 85 H CA -0.537 55.614 56.048 0.172 0.000 1.452 85 H CB 0.364 30.262 29.762 0.227 0.000 1.527 85 H HN 0.473 nan 8.280 nan 0.000 0.486 86 Q N 3.183 122.933 119.800 -0.084 0.000 2.350 86 Q HA 0.192 4.531 4.340 -0.001 0.000 0.225 86 Q C 0.752 176.624 176.000 -0.214 0.000 0.878 86 Q CA 0.197 55.908 55.803 -0.154 0.000 0.935 86 Q CB 1.791 30.477 28.738 -0.087 0.000 1.099 86 Q HN 0.714 nan 8.270 nan 0.000 0.527 87 G N 0.561 109.218 108.800 -0.238 0.000 2.533 87 G HA2 0.296 4.256 3.960 -0.001 0.000 0.304 87 G HA3 0.296 4.256 3.960 -0.001 0.000 0.304 87 G C -0.862 173.977 174.900 -0.101 0.000 1.263 87 G CA -0.429 44.569 45.100 -0.170 0.000 0.964 87 G HN -0.111 nan 8.290 nan 0.000 0.479 88 E N 0.088 120.272 120.200 -0.027 0.000 2.502 88 E HA 0.081 4.431 4.350 -0.001 0.000 0.261 88 E C -1.668 175.060 176.600 0.213 0.000 0.974 88 E CA 0.246 56.697 56.400 0.084 0.000 0.936 88 E CB 0.545 30.262 29.700 0.029 0.000 0.926 88 E HN 0.161 nan 8.360 nan 0.000 0.459 89 F N 4.797 124.799 119.950 0.087 0.000 2.588 89 F HA 0.229 4.756 4.527 -0.000 0.000 0.314 89 F C 0.158 175.955 175.800 -0.005 0.000 1.134 89 F CA -0.577 57.414 58.000 -0.016 0.000 0.961 89 F CB 0.852 39.764 39.000 -0.146 0.000 1.239 89 F HN 0.638 nan 8.300 nan 0.000 0.448 90 M N 5.046 124.277 119.600 -0.615 0.000 2.333 90 M HA -0.232 4.247 4.480 -0.001 0.000 0.199 90 M C 1.083 177.286 176.300 -0.162 0.000 0.376 90 M CA 1.350 56.395 55.300 -0.424 0.000 0.440 90 M CB -1.986 30.356 32.600 -0.430 0.000 1.506 90 M HN 1.284 nan 8.290 nan 0.000 0.889 91 G N -1.251 107.490 108.800 -0.098 0.000 2.184 91 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.264 91 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.264 91 G C -0.062 174.846 174.900 0.014 0.000 0.975 91 G CA 0.156 45.234 45.100 -0.036 0.000 0.642 91 G HN 0.577 nan 8.290 nan 0.000 0.536 92 V N 2.154 122.106 119.914 0.063 0.000 2.394 92 V HA 0.447 4.567 4.120 -0.001 0.000 0.282 92 V C 0.491 176.692 176.094 0.178 0.000 1.031 92 V CA -1.076 61.301 62.300 0.129 0.000 0.881 92 V CB 1.721 33.651 31.823 0.177 0.000 0.982 92 V HN 0.326 nan 8.190 nan 0.000 0.451 93 Q N 5.937 125.790 119.800 0.087 0.000 2.392 93 Q HA 0.231 4.570 4.340 -0.001 0.000 0.262 93 Q C -2.239 173.699 176.000 -0.102 0.000 1.003 93 Q CA -1.785 54.019 55.803 0.002 0.000 0.888 93 Q CB 0.400 29.128 28.738 -0.016 0.000 1.260 93 Q HN 0.459 nan 8.270 nan 0.000 0.435 94 P HA -0.011 nan 4.420 nan 0.000 0.268 94 P C 0.299 177.398 177.300 -0.335 0.000 1.204 94 P CA 0.242 62.885 63.100 -0.761 0.000 0.768 94 P CB 0.552 31.929 31.700 -0.540 0.000 0.842 95 T N -1.246 113.169 114.554 -0.231 0.000 3.040 95 T HA 0.238 4.588 4.350 -0.001 0.000 0.252 95 T C 1.414 176.105 174.700 -0.014 0.000 1.064 95 T CA 0.741 62.827 62.100 -0.023 0.000 1.110 95 T CB -0.666 68.264 68.868 0.104 0.000 0.921 95 T HN 0.592 nan 8.240 nan 0.000 0.480 96 G N 1.228 110.017 108.800 -0.017 0.000 2.159 96 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 96 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 96 G C -0.085 174.860 174.900 0.076 0.000 0.977 96 G CA 0.031 45.144 45.100 0.022 0.000 0.652 96 G HN 0.663 nan 8.290 nan 0.000 0.531 97 Q N 0.239 120.113 119.800 0.122 0.000 2.373 97 Q HA 0.310 4.650 4.340 -0.001 0.000 0.255 97 Q C 0.588 176.675 176.000 0.145 0.000 0.980 97 Q CA -0.365 55.515 55.803 0.127 0.000 0.882 97 Q CB 0.499 29.327 28.738 0.150 0.000 1.249 97 Q HN 0.220 nan 8.270 nan 0.000 0.438 98 R N 1.196 121.756 120.500 0.099 0.000 2.491 98 R HA 0.208 4.547 4.340 -0.001 0.000 0.283 98 R C -0.088 176.260 176.300 0.081 0.000 1.072 98 R CA 0.012 56.162 56.100 0.083 0.000 1.048 98 R CB 0.179 30.507 30.300 0.047 0.000 0.983 98 R HN 0.489 nan 8.270 nan 0.000 0.450 99 V N -1.560 118.390 119.914 0.061 0.000 3.141 99 V HA 0.862 4.982 4.120 -0.001 0.000 0.312 99 V C -0.403 175.663 176.094 -0.047 0.000 1.157 99 V CA -0.869 61.454 62.300 0.038 0.000 1.041 99 V CB 2.375 34.234 31.823 0.060 0.000 1.071 99 V HN 0.893 nan 8.190 nan 0.000 0.441 100 S N 0.548 116.231 115.700 -0.027 0.000 2.579 100 S HA 0.942 5.411 4.470 -0.001 0.000 0.272 100 S C -1.273 173.314 174.600 -0.023 0.000 1.141 100 S CA -0.338 57.753 58.200 -0.182 0.000 0.843 100 S CB 1.772 64.847 63.200 -0.208 0.000 1.122 100 S HN 2.276 nan 8.310 nan 0.000 0.468 101 W N -0.136 120.877 121.300 -0.478 0.000 2.961 101 W HA 0.789 5.449 4.660 0.000 0.000 0.368 101 W C -1.710 174.396 176.519 -0.688 0.000 1.213 101 W CA -0.858 56.208 57.345 -0.465 0.000 1.173 101 W CB 0.524 29.832 29.460 -0.254 0.000 1.487 101 W HN 0.791 nan 8.180 nan 0.000 0.585 102 H N 1.603 120.768 119.070 0.158 0.000 2.806 102 H HA 0.753 5.308 4.556 -0.001 0.000 0.367 102 H C -0.603 174.796 175.328 0.119 0.000 1.136 102 H CA -0.700 55.370 56.048 0.037 0.000 1.178 102 H CB 2.342 32.121 29.762 0.028 0.000 1.718 102 H HN 0.734 nan 8.280 nan 0.000 0.540 103 L N -1.060 120.263 121.223 0.167 0.000 2.568 103 L HA 0.770 5.110 4.340 -0.001 0.000 0.257 103 L C -1.666 175.267 176.870 0.106 0.000 1.024 103 L CA -1.093 53.839 54.840 0.155 0.000 0.854 103 L CB 2.185 44.352 42.059 0.181 0.000 1.460 103 L HN 0.271 nan 8.230 nan 0.000 0.409 104 V N 0.811 120.786 119.914 0.102 0.000 2.487 104 V HA 0.506 4.626 4.120 -0.001 0.000 0.298 104 V C -0.532 175.617 176.094 0.091 0.000 1.028 104 V CA -0.292 62.055 62.300 0.079 0.000 0.860 104 V CB 1.683 33.539 31.823 0.054 0.000 0.991 104 V HN 0.799 nan 8.190 nan 0.000 0.427 105 E N 3.210 123.460 120.200 0.083 0.000 2.171 105 E HA 0.518 4.868 4.350 -0.001 0.000 0.271 105 E C -0.822 175.790 176.600 0.020 0.000 0.916 105 E CA -0.520 55.905 56.400 0.042 0.000 0.774 105 E CB 2.741 32.519 29.700 0.130 0.000 1.128 105 E HN 0.707 nan 8.360 nan 0.000 0.403 106 E N 3.527 123.720 120.200 -0.011 0.000 2.210 106 E HA 0.420 4.770 4.350 -0.001 0.000 0.266 106 E C -1.612 175.098 176.600 0.184 0.000 0.883 106 E CA -0.715 55.761 56.400 0.125 0.000 0.761 106 E CB 0.962 30.747 29.700 0.142 0.000 1.156 106 E HN 0.261 nan 8.360 nan 0.000 0.412 107 L N 3.429 124.785 121.223 0.220 0.000 2.408 107 L HA 0.565 4.904 4.340 -0.001 0.000 0.268 107 L C -0.351 176.664 176.870 0.243 0.000 0.986 107 L CA -0.593 54.334 54.840 0.146 0.000 0.820 107 L CB 1.968 44.069 42.059 0.070 0.000 1.303 107 L HN 0.436 nan 8.230 nan 0.000 0.411 108 R N 1.530 122.110 120.500 0.133 0.000 2.494 108 R HA 0.694 5.034 4.340 -0.001 0.000 0.305 108 R C -1.599 174.688 176.300 -0.021 0.000 0.959 108 R CA -0.467 55.753 56.100 0.199 0.000 0.864 108 R CB 1.028 31.505 30.300 0.296 0.000 1.159 108 R HN 0.411 nan 8.270 nan 0.000 0.446 109 F N 2.888 122.894 119.950 0.094 0.000 2.450 109 F HA 0.509 5.036 4.527 0.000 0.000 0.332 109 F C -0.295 175.541 175.800 0.062 0.000 1.093 109 F CA -0.662 57.383 58.000 0.074 0.000 1.003 109 F CB 2.199 41.241 39.000 0.071 0.000 1.151 109 F HN 0.069 nan 8.300 nan 0.000 0.474 110 V N 2.111 122.153 119.914 0.213 0.000 2.623 110 V HA 0.268 4.387 4.120 -0.001 0.000 0.304 110 V C -0.880 175.306 176.094 0.154 0.000 1.054 110 V CA -1.233 61.158 62.300 0.151 0.000 0.882 110 V CB 1.648 33.523 31.823 0.086 0.000 1.002 110 V HN 0.794 nan 8.190 nan 0.000 0.424 111 D N 3.918 124.398 120.400 0.133 0.000 2.751 111 D HA -0.198 4.441 4.640 -0.001 0.000 0.233 111 D C 1.336 177.727 176.300 0.151 0.000 1.149 111 D CA 1.860 55.928 54.000 0.114 0.000 0.682 111 D CB -1.054 39.796 40.800 0.084 0.000 1.068 111 D HN 1.535 nan 8.370 nan 0.000 0.429 112 G N -1.326 107.604 108.800 0.217 0.000 2.184 112 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.264 112 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.264 112 G C 0.294 175.455 174.900 0.434 0.000 0.975 112 G CA 0.760 46.029 45.100 0.281 0.000 0.642 112 G HN 0.392 nan 8.290 nan 0.000 0.536 113 K N 0.089 120.695 120.400 0.343 0.000 2.267 113 K HA 0.631 4.951 4.320 -0.001 0.000 0.246 113 K C 0.130 176.727 176.600 -0.006 0.000 0.954 113 K CA -0.827 55.593 56.287 0.221 0.000 0.824 113 K CB 2.531 35.118 32.500 0.145 0.000 1.167 113 K HN 0.071 nan 8.250 nan 0.000 0.431 114 V N 2.935 122.741 119.914 -0.180 0.000 2.470 114 V HA 0.008 4.128 4.120 -0.001 0.000 0.276 114 V C 1.389 177.316 176.094 -0.277 0.000 1.040 114 V CA -0.124 61.907 62.300 -0.449 0.000 1.008 114 V CB 0.764 32.364 31.823 -0.371 0.000 0.990 114 V HN 0.687 nan 8.190 nan 0.000 0.477 115 V N 1.303 121.058 119.914 -0.264 0.000 3.523 115 V HA 0.427 4.547 4.120 -0.001 0.000 0.255 115 V C 0.537 176.434 176.094 -0.328 0.000 1.226 115 V CA 0.451 62.616 62.300 -0.225 0.000 1.092 115 V CB -0.113 31.647 31.823 -0.104 0.000 0.817 115 V HN 0.814 nan 8.190 nan 0.000 0.458 116 E N 0.168 120.139 120.200 -0.383 0.000 2.331 116 E HA 0.500 4.850 4.350 -0.001 0.000 0.275 116 E C -1.631 174.580 176.600 -0.649 0.000 0.895 116 E CA -0.556 55.483 56.400 -0.601 0.000 0.753 116 E CB 2.251 31.551 29.700 -0.667 0.000 1.216 116 E HN 0.408 nan 8.360 nan 0.000 0.434 117 H N 3.142 121.709 119.070 -0.838 0.000 2.840 117 H HA 0.263 4.818 4.556 -0.001 0.000 0.340 117 H C -1.561 173.588 175.328 -0.300 0.000 1.004 117 H CA -0.502 55.289 56.048 -0.429 0.000 1.288 117 H CB 0.932 30.519 29.762 -0.291 0.000 1.607 117 H HN 0.560 nan 8.280 nan 0.000 0.522 118 W N 4.365 125.607 121.300 -0.097 0.000 2.632 118 W HA 0.236 4.896 4.660 -0.001 0.000 0.328 118 W C -0.636 175.843 176.519 -0.067 0.000 1.044 118 W CA -0.667 56.710 57.345 0.052 0.000 1.225 118 W CB 1.966 31.436 29.460 0.016 0.000 1.396 118 W HN 0.639 nan 8.180 nan 0.000 0.499 119 D N -0.192 120.392 120.400 0.307 0.000 2.575 119 D HA 0.558 5.197 4.640 -0.001 0.000 0.236 119 D C -1.493 174.923 176.300 0.194 0.000 1.075 119 D CA -0.699 53.439 54.000 0.231 0.000 0.860 119 D CB 2.224 43.203 40.800 0.298 0.000 1.475 119 D HN -0.033 nan 8.370 nan 0.000 0.474 120 V N 1.845 121.848 119.914 0.150 0.000 2.409 120 V HA 0.384 4.504 4.120 -0.001 0.000 0.290 120 V C -0.444 175.728 176.094 0.129 0.000 1.017 120 V CA -0.604 61.769 62.300 0.121 0.000 0.841 120 V CB 1.028 32.902 31.823 0.085 0.000 1.003 120 V HN 0.580 nan 8.190 nan 0.000 0.426 121 I N 4.164 124.811 120.570 0.129 0.000 2.389 121 I HA 0.419 4.588 4.170 -0.001 0.000 0.288 121 I C -0.200 175.993 176.117 0.126 0.000 0.999 121 I CA -0.519 60.870 61.300 0.148 0.000 1.129 121 I CB 1.843 39.923 38.000 0.134 0.000 1.288 121 I HN 0.508 nan 8.210 nan 0.000 0.444 122 N N 7.013 125.814 118.700 0.168 0.000 2.558 122 N HA 0.309 5.048 4.740 -0.001 0.000 0.233 122 N C 0.078 175.694 175.510 0.178 0.000 1.038 122 N CA -0.515 52.629 53.050 0.156 0.000 0.934 122 N CB 0.849 39.439 38.487 0.172 0.000 1.175 122 N HN 0.516 nan 8.380 nan 0.000 0.512 123 M N 1.423 121.070 119.600 0.078 0.000 2.495 123 M HA 0.251 4.730 4.480 -0.001 0.000 0.237 123 M C 1.807 178.136 176.300 0.048 0.000 1.131 123 M CA 0.017 55.320 55.300 0.006 0.000 1.032 123 M CB 0.126 32.662 32.600 -0.107 0.000 1.513 123 M HN 0.354 nan 8.290 nan 0.000 0.488 124 R N 1.777 122.325 120.500 0.081 0.000 2.112 124 R HA -0.166 4.173 4.340 -0.001 0.000 0.242 124 R C -0.824 175.523 176.300 0.078 0.000 1.137 124 R CA 2.192 58.334 56.100 0.071 0.000 0.944 124 R CB -1.449 28.895 30.300 0.072 0.000 0.857 124 R HN 0.240 nan 8.270 nan 0.000 0.435 125 P HA -0.129 nan 4.420 nan 0.000 0.217 125 P C 1.313 178.661 177.300 0.080 0.000 1.150 125 P CA 0.816 63.979 63.100 0.106 0.000 0.832 125 P CB -0.131 31.658 31.700 0.148 0.000 0.787 126 L N -0.847 120.419 121.223 0.073 0.000 2.056 126 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 126 L C 2.202 179.087 176.870 0.025 0.000 1.078 126 L CA 1.644 56.499 54.840 0.026 0.000 0.749 126 L CB -1.392 40.615 42.059 -0.087 0.000 0.901 126 L HN -0.164 nan 8.230 nan 0.000 0.433 127 L N -1.703 119.534 121.223 0.023 0.000 2.083 127 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 127 L C 2.405 179.296 176.870 0.035 0.000 1.083 127 L CA 0.923 55.778 54.840 0.026 0.000 0.752 127 L CB -0.677 41.392 42.059 0.017 0.000 0.899 127 L HN 0.123 nan 8.230 nan 0.000 0.433 128 V N -0.553 119.386 119.914 0.042 0.000 2.295 128 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 128 V C 2.681 178.805 176.094 0.051 0.000 1.049 128 V CA 1.509 63.836 62.300 0.044 0.000 1.024 128 V CB -0.602 31.248 31.823 0.046 0.000 0.648 128 V HN 0.405 nan 8.190 nan 0.000 0.447 129 R N -0.101 120.434 120.500 0.057 0.000 2.120 129 R HA -0.010 4.329 4.340 -0.001 0.000 0.234 129 R C 1.986 178.335 176.300 0.083 0.000 1.123 129 R CA 1.162 57.305 56.100 0.071 0.000 0.975 129 R CB -0.629 29.718 30.300 0.078 0.000 0.866 129 R HN 0.452 nan 8.270 nan 0.000 0.446 130 L N -0.351 120.914 121.223 0.070 0.000 2.591 130 L HA 0.137 4.477 4.340 -0.001 0.000 0.228 130 L C 1.044 177.955 176.870 0.069 0.000 1.133 130 L CA 0.518 55.405 54.840 0.080 0.000 0.880 130 L CB -0.109 41.990 42.059 0.066 0.000 1.033 130 L HN 0.363 nan 8.230 nan 0.000 0.450 131 G N 0.076 108.909 108.800 0.056 0.000 2.148 131 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 131 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 131 G C 1.044 175.963 174.900 0.032 0.000 0.981 131 G CA 0.222 45.349 45.100 0.044 0.000 0.670 131 G HN 0.216 nan 8.290 nan 0.000 0.528 132 K N -0.698 119.719 120.400 0.028 0.000 2.243 132 K HA 0.292 4.611 4.320 -0.001 0.000 0.201 132 K C 1.265 177.875 176.600 0.016 0.000 1.051 132 K CA 0.653 56.950 56.287 0.016 0.000 0.970 132 K CB 0.226 32.730 32.500 0.008 0.000 0.755 132 K HN 0.537 nan 8.250 nan 0.000 0.465 133 L N 1.483 122.719 121.223 0.022 0.000 2.354 133 L HA 0.366 4.706 4.340 -0.001 0.000 0.264 133 L C -2.480 174.405 176.870 0.025 0.000 1.008 133 L CA -2.446 52.407 54.840 0.022 0.000 0.819 133 L CB 1.815 43.888 42.059 0.024 0.000 1.339 133 L HN -0.209 nan 8.230 nan 0.000 0.420 134 P HA 0.030 nan 4.420 nan 0.000 0.268 134 P C -1.129 176.187 177.300 0.026 0.000 1.205 134 P CA -0.177 62.937 63.100 0.023 0.000 0.771 134 P CB 0.485 32.197 31.700 0.020 0.000 0.858 135 D N 2.664 123.080 120.400 0.027 0.000 2.479 135 D HA 0.193 4.832 4.640 -0.001 0.000 0.218 135 D C -0.992 175.322 176.300 0.024 0.000 1.131 135 D CA -0.132 53.885 54.000 0.028 0.000 0.916 135 D CB -0.058 40.761 40.800 0.031 0.000 1.022 135 D HN -0.096 nan 8.370 nan 0.000 0.515 136 V N 5.392 125.320 119.914 0.023 0.000 2.384 136 V HA 0.391 4.511 4.120 -0.001 0.000 0.287 136 V C -1.813 174.292 176.094 0.018 0.000 1.020 136 V CA -1.625 60.686 62.300 0.019 0.000 0.850 136 V CB 1.342 33.176 31.823 0.018 0.000 0.987 136 V HN 0.448 nan 8.190 nan 0.000 0.436 137 P HA 0.117 nan 4.420 nan 0.000 0.267 137 P C 0.859 178.167 177.300 0.013 0.000 1.200 137 P CA -0.292 62.817 63.100 0.015 0.000 0.772 137 P CB 0.816 32.524 31.700 0.013 0.000 0.855 138 K N 1.994 122.401 120.400 0.012 0.000 2.074 138 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 138 K C 1.488 178.092 176.600 0.007 0.000 1.048 138 K CA 2.162 58.454 56.287 0.009 0.000 0.926 138 K CB -0.484 32.021 32.500 0.008 0.000 0.713 138 K HN 0.336 nan 8.250 nan 0.000 0.444 139 V N -1.503 118.415 119.914 0.007 0.000 2.490 139 V HA -0.147 3.972 4.120 -0.001 0.000 0.250 139 V C 2.085 178.182 176.094 0.005 0.000 1.061 139 V CA 1.558 63.861 62.300 0.005 0.000 1.064 139 V CB -0.475 31.350 31.823 0.004 0.000 0.670 139 V HN 0.116 nan 8.190 nan 0.000 0.461 140 V N -0.233 119.685 119.914 0.007 0.000 2.379 140 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 140 V C 2.600 178.699 176.094 0.008 0.000 1.044 140 V CA 1.633 63.938 62.300 0.008 0.000 1.036 140 V CB -0.577 31.252 31.823 0.010 0.000 0.664 140 V HN 0.427 nan 8.190 nan 0.000 0.453 141 L N 0.276 121.505 121.223 0.009 0.000 2.043 141 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 141 L C 2.527 179.402 176.870 0.007 0.000 1.075 141 L CA 2.072 56.918 54.840 0.010 0.000 0.752 141 L CB -1.236 40.829 42.059 0.010 0.000 0.891 141 L HN 0.441 nan 8.230 nan 0.000 0.432 142 E N -0.236 119.967 120.200 0.005 0.000 2.058 142 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 142 E C 2.203 178.804 176.600 0.001 0.000 0.997 142 E CA 1.608 58.009 56.400 0.002 0.000 0.801 142 E CB -0.277 29.423 29.700 0.000 0.000 0.746 142 E HN 0.364 nan 8.360 nan 0.000 0.450 143 A N -0.105 122.716 122.820 0.002 0.000 1.908 143 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 143 A C 2.472 180.058 177.584 0.004 0.000 1.181 143 A CA 2.031 54.068 52.037 0.001 0.000 0.627 143 A CB -0.829 18.172 19.000 0.002 0.000 0.818 143 A HN 0.306 nan 8.150 nan 0.000 0.445 144 S N -0.306 115.398 115.700 0.007 0.000 2.382 144 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 144 S C 2.290 176.897 174.600 0.011 0.000 1.027 144 S CA 1.142 59.348 58.200 0.010 0.000 0.991 144 S CB -0.429 62.779 63.200 0.013 0.000 0.823 144 S HN 0.801 nan 8.310 nan 0.000 0.469 145 A N 1.646 124.471 122.820 0.009 0.000 1.902 145 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 145 A C 2.044 179.631 177.584 0.004 0.000 1.181 145 A CA 1.545 53.588 52.037 0.009 0.000 0.623 145 A CB -0.436 18.568 19.000 0.007 0.000 0.818 145 A HN 0.428 nan 8.150 nan 0.000 0.443 146 K N -0.843 119.556 120.400 -0.002 0.000 2.032 146 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 146 K C 1.924 178.519 176.600 -0.009 0.000 1.048 146 K CA 1.456 57.737 56.287 -0.011 0.000 0.927 146 K CB -0.378 32.113 32.500 -0.015 0.000 0.712 146 K HN 0.396 nan 8.250 nan 0.000 0.441 147 L N 1.033 122.256 121.223 -0.000 0.000 1.994 147 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 147 L C 2.168 179.045 176.870 0.012 0.000 1.071 147 L CA 2.055 56.900 54.840 0.007 0.000 0.745 147 L CB -0.875 41.191 42.059 0.012 0.000 0.892 147 L HN 0.161 nan 8.230 nan 0.000 0.431 148 A N -0.369 122.461 122.820 0.017 0.000 1.908 148 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 148 A C 2.462 180.062 177.584 0.025 0.000 1.181 148 A CA 2.180 54.233 52.037 0.027 0.000 0.627 148 A CB -1.304 17.715 19.000 0.032 0.000 0.818 148 A HN 0.634 nan 8.150 nan 0.000 0.445 149 A N -0.302 122.529 122.820 0.018 0.000 1.902 149 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 149 A C 2.500 180.090 177.584 0.009 0.000 1.181 149 A CA 2.124 54.173 52.037 0.021 0.000 0.623 149 A CB -0.975 18.027 19.000 0.005 0.000 0.818 149 A HN 1.086 nan 8.150 nan 0.000 0.443 150 A N -0.310 122.497 122.820 -0.022 0.000 1.898 150 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 150 A C 2.167 179.732 177.584 -0.031 0.000 1.181 150 A CA 1.443 53.444 52.037 -0.059 0.000 0.620 150 A CB -0.559 18.416 19.000 -0.041 0.000 0.819 150 A HN 0.469 nan 8.150 nan 0.000 0.442 151 L N -1.001 120.212 121.223 -0.017 0.000 2.056 151 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 151 L C 2.648 179.250 176.870 -0.445 0.000 1.078 151 L CA 1.670 56.424 54.840 -0.144 0.000 0.749 151 L CB -0.490 41.529 42.059 -0.067 0.000 0.901 151 L HN 0.431 nan 8.230 nan 0.000 0.433 152 E N -0.342 119.773 120.200 -0.142 0.000 2.085 152 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 152 E C 2.205 178.831 176.600 0.042 0.000 0.994 152 E CA 1.469 57.870 56.400 0.002 0.000 0.801 152 E CB -0.201 29.578 29.700 0.132 0.000 0.743 152 E HN 0.379 nan 8.360 nan 0.000 0.453 153 H N -0.669 118.366 119.070 -0.059 0.000 2.353 153 H HA -0.137 4.419 4.556 -0.001 0.000 0.300 153 H C 1.899 177.183 175.328 -0.074 0.000 1.090 153 H CA 1.860 57.883 56.048 -0.041 0.000 1.327 153 H CB -0.015 29.667 29.762 -0.133 0.000 1.383 153 H HN 0.364 nan 8.280 nan 0.000 0.508 154 H N -0.038 119.001 119.070 -0.051 0.000 2.387 154 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 154 H C 1.962 177.240 175.328 -0.084 0.000 1.099 154 H CA 1.544 57.531 56.048 -0.102 0.000 1.315 154 H CB -0.341 29.310 29.762 -0.186 0.000 1.380 154 H HN 0.696 nan 8.280 nan 0.000 0.513 155 H N -1.077 117.983 119.070 -0.016 0.000 2.524 155 H HA -0.017 4.538 4.556 -0.001 0.000 0.282 155 H C 0.927 175.984 175.328 -0.452 0.000 1.016 155 H CA 0.326 56.229 56.048 -0.242 0.000 1.270 155 H CB 0.387 29.960 29.762 -0.315 0.000 1.394 155 H HN 0.421 nan 8.280 nan 0.000 0.568 156 H N -1.086 118.007 119.070 0.040 0.000 2.592 156 H HA 0.072 4.628 4.556 -0.001 0.000 0.279 156 H C -0.251 175.054 175.328 -0.039 0.000 1.089 156 H CA -0.091 55.961 56.048 0.006 0.000 1.150 156 H CB 0.045 29.806 29.762 -0.002 0.000 1.575 156 H HN 0.415 nan 8.280 nan 0.000 0.547 157 H N 0.955 119.938 119.070 -0.145 0.000 2.502 157 H HA 0.273 4.829 4.556 -0.001 0.000 0.327 157 H C -0.198 174.971 175.328 -0.264 0.000 1.099 157 H CA -0.138 55.844 56.048 -0.110 0.000 1.323 157 H CB 0.765 30.494 29.762 -0.056 0.000 1.450 157 H HN 0.176 nan 8.280 nan 0.000 0.502 158 H N 0.000 118.717 119.070 -0.589 0.000 2.539 158 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 158 H CA 0.000 55.859 56.048 -0.314 0.000 1.023 158 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 158 H HN 0.000 nan 8.280 nan 0.000 0.496