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 1vxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.018 176.094 -0.127 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 3.475 124.563 121.223 -0.225 0.000 2.276 2 L HA 0.722 5.066 4.340 0.007 0.000 0.286 2 L C 1.005 177.742 176.870 -0.221 0.000 1.061 2 L CA 0.647 55.180 54.840 -0.512 0.000 0.807 2 L CB 1.463 42.591 42.059 -1.551 0.000 1.177 2 L HN 1.019 nan 8.230 nan 0.000 0.429 3 S N 1.435 117.039 115.700 -0.159 0.000 2.589 3 S HA 0.091 4.565 4.470 0.007 0.000 0.265 3 S C 1.098 175.714 174.600 0.027 0.000 1.342 3 S CA -0.657 57.521 58.200 -0.036 0.000 1.005 3 S CB 0.738 63.908 63.200 -0.050 0.000 0.909 3 S HN 0.597 nan 8.310 nan 0.000 0.555 4 E N 1.794 122.046 120.200 0.087 0.000 2.065 4 E HA -0.169 4.185 4.350 0.007 0.000 0.201 4 E C 2.234 178.885 176.600 0.085 0.000 1.016 4 E CA 1.927 58.400 56.400 0.121 0.000 0.818 4 E CB -1.188 28.561 29.700 0.081 0.000 0.749 4 E HN 0.901 nan 8.360 nan 0.000 0.453 5 G N 0.256 109.071 108.800 0.025 0.000 2.432 5 G HA2 -0.273 3.691 3.960 0.007 0.000 0.219 5 G HA3 -0.273 3.691 3.960 0.007 0.000 0.219 5 G C 1.590 176.469 174.900 -0.034 0.000 1.135 5 G CA 0.896 45.994 45.100 -0.004 0.000 0.767 5 G HN 0.309 nan 8.290 nan 0.000 0.550 6 E N -0.741 119.406 120.200 -0.089 0.000 2.072 6 E HA -0.059 4.295 4.350 0.007 0.000 0.190 6 E C 2.079 178.552 176.600 -0.212 0.000 0.982 6 E CA 0.552 56.835 56.400 -0.194 0.000 0.803 6 E CB -0.146 29.363 29.700 -0.317 0.000 0.755 6 E HN 0.710 nan 8.360 nan 0.000 0.453 7 W N 0.962 122.251 121.300 -0.019 0.000 2.467 7 W HA -0.083 4.584 4.660 0.013 0.000 0.275 7 W C 2.397 178.918 176.519 0.003 0.000 1.239 7 W CA 0.308 57.643 57.345 -0.016 0.000 1.266 7 W CB 0.190 29.640 29.460 -0.017 0.000 1.112 7 W HN 0.130 nan 8.180 nan 0.000 0.576 8 Q N 0.156 120.082 119.800 0.209 0.000 2.119 8 Q HA -0.197 4.147 4.340 0.007 0.000 0.201 8 Q C 2.031 178.094 176.000 0.105 0.000 0.972 8 Q CA 1.398 57.287 55.803 0.142 0.000 0.847 8 Q CB -0.358 28.427 28.738 0.077 0.000 0.903 8 Q HN 0.377 nan 8.270 nan 0.000 0.433 9 L N -0.568 120.680 121.223 0.042 0.000 2.109 9 L HA -0.145 4.200 4.340 0.007 0.000 0.207 9 L C 2.310 179.274 176.870 0.156 0.000 1.086 9 L CA 0.665 55.521 54.840 0.027 0.000 0.760 9 L CB -0.654 41.384 42.059 -0.034 0.000 0.910 9 L HN 0.035 nan 8.230 nan 0.000 0.437 10 V N -0.945 119.061 119.914 0.153 0.000 2.237 10 V HA -0.274 3.851 4.120 0.007 0.000 0.245 10 V C 2.363 178.627 176.094 0.283 0.000 1.046 10 V CA 1.664 64.095 62.300 0.218 0.000 1.007 10 V CB -0.945 31.007 31.823 0.216 0.000 0.638 10 V HN 0.300 nan 8.190 nan 0.000 0.445 11 L N -0.233 121.160 121.223 0.284 0.000 2.129 11 L HA -0.233 4.111 4.340 0.007 0.000 0.212 11 L C 2.636 179.667 176.870 0.268 0.000 1.087 11 L CA 2.204 57.191 54.840 0.244 0.000 0.757 11 L CB -0.913 41.256 42.059 0.183 0.000 0.896 11 L HN 0.476 nan 8.230 nan 0.000 0.434 12 H N -0.206 118.950 119.070 0.142 0.000 2.253 12 H HA -0.201 4.359 4.556 0.007 0.000 0.296 12 H C 2.196 177.586 175.328 0.105 0.000 1.074 12 H CA 2.428 58.541 56.048 0.108 0.000 1.263 12 H CB -0.117 29.700 29.762 0.092 0.000 1.363 12 H HN 0.123 nan 8.280 nan 0.000 0.489 13 V N -0.157 119.941 119.914 0.306 0.000 2.913 13 V HA -0.136 3.988 4.120 0.007 0.000 0.260 13 V C 1.891 177.971 176.094 -0.023 0.000 1.098 13 V CA 1.592 63.966 62.300 0.124 0.000 1.121 13 V CB -0.689 31.274 31.823 0.234 0.000 0.714 13 V HN 0.636 nan 8.190 nan 0.000 0.487 14 W N 0.364 121.617 121.300 -0.078 0.000 2.523 14 W HA 0.087 4.751 4.660 0.006 0.000 0.278 14 W C 2.425 178.873 176.519 -0.118 0.000 1.236 14 W CA 1.107 58.372 57.345 -0.132 0.000 1.306 14 W CB 0.001 29.413 29.460 -0.079 0.000 1.101 14 W HN 0.444 nan 8.180 nan 0.000 0.577 15 A N 1.321 124.162 122.820 0.036 0.000 1.958 15 A HA -0.279 4.045 4.320 0.007 0.000 0.221 15 A C 1.967 179.469 177.584 -0.137 0.000 1.178 15 A CA 2.053 54.062 52.037 -0.047 0.000 0.642 15 A CB -0.644 18.337 19.000 -0.031 0.000 0.816 15 A HN 0.097 nan 8.150 nan 0.000 0.453 16 K N -0.377 119.914 120.400 -0.183 0.000 2.025 16 K HA -0.039 4.285 4.320 0.007 0.000 0.207 16 K C 2.000 178.496 176.600 -0.173 0.000 1.049 16 K CA 1.405 57.606 56.287 -0.144 0.000 0.933 16 K CB -1.204 31.236 32.500 -0.099 0.000 0.714 16 K HN 0.398 nan 8.250 nan 0.000 0.438 17 V N 1.542 121.179 119.914 -0.462 0.000 2.407 17 V HA -0.206 3.918 4.120 0.007 0.000 0.248 17 V C 2.286 178.109 176.094 -0.450 0.000 1.055 17 V CA 1.663 63.581 62.300 -0.637 0.000 1.049 17 V CB -0.559 30.296 31.823 -1.613 0.000 0.662 17 V HN 0.232 nan 8.190 nan 0.000 0.455 18 E N 0.722 120.647 120.200 -0.458 0.000 2.113 18 E HA -0.323 4.031 4.350 0.007 0.000 0.210 18 E C 2.252 178.780 176.600 -0.121 0.000 1.040 18 E CA 2.050 58.317 56.400 -0.222 0.000 0.847 18 E CB -0.804 28.818 29.700 -0.129 0.000 0.755 18 E HN 0.541 nan 8.360 nan 0.000 0.459 19 A N 0.364 123.127 122.820 -0.095 0.000 1.906 19 A HA -0.262 4.062 4.320 0.007 0.000 0.222 19 A C 1.165 178.723 177.584 -0.045 0.000 1.282 19 A CA 2.208 54.213 52.037 -0.053 0.000 0.675 19 A CB -0.581 18.399 19.000 -0.034 0.000 0.838 19 A HN 0.395 nan 8.150 nan 0.000 0.469 20 D N -2.452 117.932 120.400 -0.028 0.000 2.473 20 D HA 0.473 5.117 4.640 0.007 0.000 0.253 20 D C 0.353 176.667 176.300 0.024 0.000 1.233 20 D CA -0.296 53.686 54.000 -0.031 0.000 0.908 20 D CB 1.491 42.241 40.800 -0.084 0.000 1.170 20 D HN -0.087 nan 8.370 nan 0.000 0.558 21 V N 3.210 123.114 119.914 -0.017 0.000 2.725 21 V HA 0.119 4.244 4.120 0.007 0.000 0.247 21 V C 2.059 178.146 176.094 -0.012 0.000 1.058 21 V CA 1.617 63.895 62.300 -0.036 0.000 1.080 21 V CB -0.145 31.653 31.823 -0.040 0.000 0.713 21 V HN 0.681 nan 8.190 nan 0.000 0.465 22 A N 0.003 122.815 122.820 -0.013 0.000 2.115 22 A HA 0.313 4.638 4.320 0.007 0.000 0.211 22 A C 2.186 179.754 177.584 -0.027 0.000 1.169 22 A CA 1.078 53.104 52.037 -0.019 0.000 0.787 22 A CB -0.365 18.624 19.000 -0.018 0.000 0.858 22 A HN 0.460 nan 8.150 nan 0.000 0.474 23 G N -1.014 107.764 108.800 -0.036 0.000 2.408 23 G HA2 -0.049 3.915 3.960 0.007 0.000 0.213 23 G HA3 -0.049 3.915 3.960 0.007 0.000 0.213 23 G C 1.265 176.143 174.900 -0.037 0.000 1.177 23 G CA 0.899 45.958 45.100 -0.068 0.000 0.802 23 G HN 0.653 nan 8.290 nan 0.000 0.533 24 H N 0.342 119.343 119.070 -0.116 0.000 2.260 24 H HA -0.176 4.384 4.556 0.007 0.000 0.288 24 H C 2.914 178.166 175.328 -0.126 0.000 1.094 24 H CA 1.088 57.053 56.048 -0.138 0.000 1.197 24 H CB -0.259 29.384 29.762 -0.199 0.000 1.346 24 H HN 0.380 nan 8.280 nan 0.000 0.486 25 G N 0.350 109.159 108.800 0.015 0.000 2.545 25 G HA2 -0.342 3.622 3.960 0.007 0.000 0.222 25 G HA3 -0.342 3.622 3.960 0.007 0.000 0.222 25 G C 1.524 176.374 174.900 -0.083 0.000 1.126 25 G CA 1.053 46.125 45.100 -0.047 0.000 0.754 25 G HN 0.352 nan 8.290 nan 0.000 0.583 26 Q N 0.473 120.227 119.800 -0.077 0.000 1.985 26 Q HA -0.134 4.210 4.340 0.007 0.000 0.207 26 Q C 2.406 178.325 176.000 -0.135 0.000 0.996 26 Q CA 1.825 57.560 55.803 -0.113 0.000 0.851 26 Q CB -0.500 28.185 28.738 -0.088 0.000 0.921 26 Q HN 0.443 nan 8.270 nan 0.000 0.418 27 D N 0.314 120.661 120.400 -0.088 0.000 2.123 27 D HA -0.136 4.508 4.640 0.007 0.000 0.196 27 D C 2.097 178.346 176.300 -0.085 0.000 0.992 27 D CA 0.783 54.740 54.000 -0.072 0.000 0.833 27 D CB -0.315 40.461 40.800 -0.039 0.000 0.954 27 D HN 0.245 nan 8.370 nan 0.000 0.455 28 I N 0.403 120.922 120.570 -0.084 0.000 2.076 28 I HA -0.293 3.881 4.170 0.007 0.000 0.237 28 I C 2.405 178.418 176.117 -0.172 0.000 1.059 28 I CA 0.797 62.053 61.300 -0.073 0.000 1.317 28 I CB -0.204 37.762 38.000 -0.057 0.000 1.037 28 I HN -0.050 nan 8.210 nan 0.000 0.398 29 L N 0.279 121.319 121.223 -0.305 0.000 1.997 29 L HA -0.295 4.049 4.340 0.007 0.000 0.216 29 L C 2.401 178.827 176.870 -0.739 0.000 1.074 29 L CA 1.963 56.398 54.840 -0.676 0.000 0.763 29 L CB -0.636 40.969 42.059 -0.756 0.000 0.890 29 L HN 0.191 nan 8.230 nan 0.000 0.434 30 I N -0.976 119.351 120.570 -0.406 0.000 2.335 30 I HA -0.288 3.886 4.170 0.007 0.000 0.251 30 I C 2.616 178.660 176.117 -0.122 0.000 1.129 30 I CA 1.031 62.201 61.300 -0.216 0.000 1.402 30 I CB -0.139 37.786 38.000 -0.124 0.000 1.069 30 I HN 0.192 nan 8.210 nan 0.000 0.424 31 R N 0.333 120.767 120.500 -0.109 0.000 2.236 31 R HA -0.054 4.290 4.340 0.007 0.000 0.208 31 R C 1.845 178.147 176.300 0.003 0.000 1.036 31 R CA 1.085 57.169 56.100 -0.026 0.000 1.001 31 R CB -0.360 29.972 30.300 0.053 0.000 0.896 31 R HN 0.227 nan 8.270 nan 0.000 0.464 32 L N -0.700 120.492 121.223 -0.052 0.000 2.068 32 L HA 0.092 4.436 4.340 0.007 0.000 0.204 32 L C 1.333 178.350 176.870 0.245 0.000 1.076 32 L CA 1.543 56.437 54.840 0.089 0.000 0.753 32 L CB -0.382 41.688 42.059 0.019 0.000 0.910 32 L HN 0.101 nan 8.230 nan 0.000 0.439 33 F N -0.304 119.638 119.950 -0.014 0.000 2.456 33 F HA 0.005 4.536 4.527 0.006 0.000 0.298 33 F C 2.218 177.983 175.800 -0.059 0.000 1.104 33 F CA 0.379 58.359 58.000 -0.033 0.000 1.435 33 F CB -0.989 37.969 39.000 -0.070 0.000 1.078 33 F HN 0.077 nan 8.300 nan 0.000 0.546 34 K N 0.041 120.505 120.400 0.106 0.000 2.007 34 K HA -0.013 4.311 4.320 0.007 0.000 0.206 34 K C 2.020 178.559 176.600 -0.102 0.000 1.047 34 K CA 1.444 57.729 56.287 -0.004 0.000 0.937 34 K CB -0.686 31.797 32.500 -0.028 0.000 0.718 34 K HN 0.117 nan 8.250 nan 0.000 0.438 35 S N 0.323 115.923 115.700 -0.168 0.000 2.461 35 S HA -0.038 4.436 4.470 0.007 0.000 0.228 35 S C 0.539 174.599 174.600 -0.900 0.000 1.005 35 S CA 0.592 58.513 58.200 -0.466 0.000 0.942 35 S CB -0.049 62.895 63.200 -0.427 0.000 0.776 35 S HN 0.301 nan 8.310 nan 0.000 0.514 36 H N -0.177 118.797 119.070 -0.160 0.000 2.597 36 H HA 0.221 4.781 4.556 0.006 0.000 0.225 36 H C -2.403 172.855 175.328 -0.117 0.000 1.422 36 H CA -1.553 54.346 56.048 -0.248 0.000 1.335 36 H CB 0.459 29.893 29.762 -0.547 0.000 1.783 36 H HN 0.132 nan 8.280 nan 0.000 0.513 37 P HA -0.215 nan 4.420 nan 0.000 0.222 37 P C 1.021 178.323 177.300 0.003 0.000 1.139 37 P CA 1.327 64.422 63.100 -0.008 0.000 0.790 37 P CB 0.361 32.047 31.700 -0.022 0.000 0.757 38 E N -0.384 119.835 120.200 0.031 0.000 2.047 38 E HA -0.147 4.207 4.350 0.007 0.000 0.191 38 E C 2.100 178.704 176.600 0.006 0.000 0.987 38 E CA 1.764 58.215 56.400 0.085 0.000 0.799 38 E CB -1.438 28.393 29.700 0.218 0.000 0.752 38 E HN 0.326 nan 8.360 nan 0.000 0.449 39 T N 1.242 115.720 114.554 -0.126 0.000 2.635 39 T HA -0.259 4.095 4.350 0.007 0.000 0.267 39 T C 1.988 176.710 174.700 0.037 0.000 1.040 39 T CA 1.339 63.375 62.100 -0.106 0.000 1.156 39 T CB -0.622 68.334 68.868 0.146 0.000 0.863 39 T HN 0.103 nan 8.240 nan 0.000 0.430 40 L N 2.024 123.168 121.223 -0.132 0.000 2.051 40 L HA -0.132 4.212 4.340 0.007 0.000 0.214 40 L C 2.509 179.313 176.870 -0.110 0.000 1.076 40 L CA 2.382 56.988 54.840 -0.390 0.000 0.758 40 L CB -1.081 40.762 42.059 -0.360 0.000 0.890 40 L HN 0.355 nan 8.230 nan 0.000 0.433 41 E N -0.806 119.374 120.200 -0.034 0.000 2.409 41 E HA -0.184 4.170 4.350 0.007 0.000 0.198 41 E C 1.905 178.506 176.600 0.001 0.000 1.024 41 E CA 0.684 57.086 56.400 0.003 0.000 0.861 41 E CB -0.073 29.646 29.700 0.031 0.000 0.788 41 E HN 0.275 nan 8.360 nan 0.000 0.521 42 K N -0.293 120.097 120.400 -0.016 0.000 2.057 42 K HA -0.054 4.270 4.320 0.007 0.000 0.206 42 K C 0.010 176.423 176.600 -0.311 0.000 1.050 42 K CA 0.625 56.819 56.287 -0.155 0.000 0.935 42 K CB -0.417 31.921 32.500 -0.270 0.000 0.715 42 K HN 0.137 nan 8.250 nan 0.000 0.439 43 F N 1.772 121.661 119.950 -0.102 0.000 2.423 43 F HA 0.072 4.602 4.527 0.006 0.000 0.356 43 F C 1.123 176.806 175.800 -0.195 0.000 1.170 43 F CA -0.457 57.443 58.000 -0.168 0.000 1.163 43 F CB 0.701 39.681 39.000 -0.033 0.000 1.318 43 F HN -0.096 nan 8.300 nan 0.000 0.569 44 D N 1.223 121.574 120.400 -0.081 0.000 2.269 44 D HA -0.116 4.529 4.640 0.007 0.000 0.208 44 D C 2.151 178.397 176.300 -0.090 0.000 0.963 44 D CA 0.910 54.867 54.000 -0.072 0.000 0.864 44 D CB 0.099 40.846 40.800 -0.087 0.000 0.936 44 D HN 0.506 nan 8.370 nan 0.000 0.505 45 R N -1.042 119.314 120.500 -0.240 0.000 2.359 45 R HA 0.111 4.455 4.340 0.007 0.000 0.231 45 R C 0.173 176.371 176.300 -0.170 0.000 0.913 45 R CA 0.412 56.312 56.100 -0.333 0.000 1.075 45 R CB -0.009 29.976 30.300 -0.526 0.000 1.087 45 R HN -0.032 nan 8.270 nan 0.000 0.515 46 F N -0.163 119.888 119.950 0.169 0.000 2.975 46 F HA 0.314 4.845 4.527 0.007 0.000 0.366 46 F C 0.636 176.384 175.800 -0.087 0.000 1.071 46 F CA -0.746 57.277 58.000 0.039 0.000 1.102 46 F CB 0.715 39.664 39.000 -0.085 0.000 1.176 46 F HN -0.044 nan 8.300 nan 0.000 0.545 47 K N 0.160 120.666 120.400 0.176 0.000 2.418 47 K HA -0.033 4.291 4.320 0.007 0.000 0.195 47 K C 1.766 178.407 176.600 0.069 0.000 1.035 47 K CA 0.999 57.320 56.287 0.057 0.000 1.003 47 K CB -0.390 32.138 32.500 0.047 0.000 0.793 47 K HN 0.289 nan 8.250 nan 0.000 0.494 48 H N 1.519 120.615 119.070 0.043 0.000 2.421 48 H HA -0.063 4.498 4.556 0.007 0.000 0.298 48 H C 0.668 176.019 175.328 0.038 0.000 1.087 48 H CA 0.483 56.552 56.048 0.035 0.000 1.330 48 H CB -0.903 28.882 29.762 0.038 0.000 1.388 48 H HN 0.098 nan 8.280 nan 0.000 0.526 49 L N 2.849 123.755 121.223 -0.528 0.000 2.985 49 L HA -0.065 4.280 4.340 0.007 0.000 0.292 49 L C 1.201 177.996 176.870 -0.125 0.000 1.329 49 L CA -0.096 54.553 54.840 -0.318 0.000 1.201 49 L CB 0.014 41.894 42.059 -0.299 0.000 1.455 49 L HN 0.165 nan 8.230 nan 0.000 0.432 50 K N 0.720 121.077 120.400 -0.071 0.000 1.973 50 K HA -0.067 4.257 4.320 0.007 0.000 0.212 50 K C 1.287 177.869 176.600 -0.031 0.000 1.047 50 K CA 1.418 57.684 56.287 -0.035 0.000 0.937 50 K CB -0.358 32.134 32.500 -0.013 0.000 0.721 50 K HN 0.623 nan 8.250 nan 0.000 0.440 51 T N -0.727 113.809 114.554 -0.029 0.000 2.810 51 T HA 0.070 4.424 4.350 0.007 0.000 0.277 51 T C 1.207 175.889 174.700 -0.030 0.000 0.973 51 T CA -0.391 61.694 62.100 -0.024 0.000 0.949 51 T CB 2.042 70.898 68.868 -0.018 0.000 1.075 51 T HN 0.317 nan 8.240 nan 0.000 0.537 52 E N -0.419 119.766 120.200 -0.025 0.000 2.307 52 E HA 0.102 4.456 4.350 0.007 0.000 0.195 52 E C 2.180 178.760 176.600 -0.032 0.000 0.975 52 E CA 0.572 56.955 56.400 -0.028 0.000 0.878 52 E CB -0.368 29.317 29.700 -0.025 0.000 0.845 52 E HN 0.761 nan 8.360 nan 0.000 0.488 53 A N 1.992 124.796 122.820 -0.026 0.000 1.859 53 A HA -0.269 4.055 4.320 0.007 0.000 0.217 53 A C 1.944 179.512 177.584 -0.026 0.000 1.198 53 A CA 1.944 53.967 52.037 -0.024 0.000 0.629 53 A CB -0.775 18.215 19.000 -0.016 0.000 0.830 53 A HN 0.370 nan 8.150 nan 0.000 0.446 54 E N -1.437 118.746 120.200 -0.028 0.000 2.219 54 E HA -0.204 4.150 4.350 0.007 0.000 0.198 54 E C 1.898 178.468 176.600 -0.051 0.000 0.998 54 E CA 1.294 57.674 56.400 -0.033 0.000 0.818 54 E CB -0.168 29.505 29.700 -0.045 0.000 0.741 54 E HN 0.681 nan 8.360 nan 0.000 0.477 55 M N -0.598 118.966 119.600 -0.060 0.000 2.501 55 M HA -0.025 4.459 4.480 0.007 0.000 0.261 55 M C 1.576 177.827 176.300 -0.083 0.000 1.129 55 M CA 0.726 55.978 55.300 -0.081 0.000 1.126 55 M CB 0.387 32.950 32.600 -0.063 0.000 1.359 55 M HN -0.148 nan 8.290 nan 0.000 0.471 56 K N -0.274 120.090 120.400 -0.060 0.000 2.202 56 K HA 0.191 4.515 4.320 0.007 0.000 0.201 56 K C 1.859 178.437 176.600 -0.037 0.000 1.051 56 K CA 0.849 57.102 56.287 -0.056 0.000 0.977 56 K CB 0.036 32.507 32.500 -0.047 0.000 0.792 56 K HN 0.242 nan 8.250 nan 0.000 0.469 57 A N 1.125 123.931 122.820 -0.023 0.000 1.859 57 A HA -0.164 4.160 4.320 0.007 0.000 0.217 57 A C 1.212 178.800 177.584 0.007 0.000 1.198 57 A CA 1.634 53.668 52.037 -0.005 0.000 0.629 57 A CB -0.982 18.021 19.000 0.006 0.000 0.830 57 A HN 0.337 nan 8.150 nan 0.000 0.446 58 S N 0.027 115.735 115.700 0.014 0.000 2.784 58 S HA -0.041 4.433 4.470 0.007 0.000 0.322 58 S C 0.757 175.381 174.600 0.040 0.000 1.234 58 S CA 0.849 59.080 58.200 0.052 0.000 1.064 58 S CB 0.467 63.703 63.200 0.061 0.000 0.787 58 S HN 0.532 nan 8.310 nan 0.000 0.506 59 E N 3.383 123.623 120.200 0.067 0.000 2.400 59 E HA 0.019 4.374 4.350 0.007 0.000 0.195 59 E C 1.233 177.891 176.600 0.096 0.000 1.012 59 E CA 0.979 57.413 56.400 0.058 0.000 0.875 59 E CB -0.123 29.609 29.700 0.054 0.000 0.859 59 E HN 0.829 nan 8.360 nan 0.000 0.498 60 D N -0.529 119.965 120.400 0.156 0.000 2.144 60 D HA -0.134 4.510 4.640 0.007 0.000 0.200 60 D C 1.781 178.288 176.300 0.345 0.000 0.978 60 D CA 0.714 54.864 54.000 0.250 0.000 0.833 60 D CB -0.061 40.917 40.800 0.297 0.000 0.961 60 D HN 0.258 nan 8.370 nan 0.000 0.470 61 L N 1.257 122.591 121.223 0.184 0.000 1.971 61 L HA -0.207 4.137 4.340 0.007 0.000 0.215 61 L C 2.326 179.185 176.870 -0.018 0.000 1.072 61 L CA 2.086 56.823 54.840 -0.171 0.000 0.758 61 L CB -0.705 41.074 42.059 -0.467 0.000 0.889 61 L HN -0.012 nan 8.230 nan 0.000 0.433 62 K N -0.085 120.304 120.400 -0.019 0.000 2.077 62 K HA -0.305 4.019 4.320 0.007 0.000 0.213 62 K C 2.001 178.622 176.600 0.035 0.000 1.051 62 K CA 2.406 58.686 56.287 -0.011 0.000 0.929 62 K CB -0.171 32.326 32.500 -0.006 0.000 0.715 62 K HN 0.470 nan 8.250 nan 0.000 0.451 63 K N -1.088 119.368 120.400 0.094 0.000 2.400 63 K HA -0.085 4.239 4.320 0.007 0.000 0.194 63 K C 1.770 178.472 176.600 0.170 0.000 1.033 63 K CA 1.116 57.467 56.287 0.107 0.000 1.021 63 K CB -0.125 32.440 32.500 0.108 0.000 0.808 63 K HN 0.248 nan 8.250 nan 0.000 0.505 64 H N 0.422 119.581 119.070 0.148 0.000 2.395 64 H HA 0.135 4.695 4.556 0.007 0.000 0.299 64 H C 1.956 177.349 175.328 0.110 0.000 1.070 64 H CA 2.011 58.174 56.048 0.191 0.000 1.356 64 H CB -0.389 29.597 29.762 0.373 0.000 1.401 64 H HN 0.332 nan 8.280 nan 0.000 0.524 65 G N -0.211 108.571 108.800 -0.030 0.000 2.450 65 G HA2 -0.228 3.736 3.960 0.007 0.000 0.220 65 G HA3 -0.228 3.736 3.960 0.007 0.000 0.220 65 G C 1.722 176.571 174.900 -0.085 0.000 1.130 65 G CA 1.210 46.248 45.100 -0.104 0.000 0.760 65 G HN 0.395 nan 8.290 nan 0.000 0.557 66 V N 0.476 120.366 119.914 -0.040 0.000 2.649 66 V HA -0.085 4.039 4.120 0.007 0.000 0.248 66 V C 3.062 179.145 176.094 -0.017 0.000 1.054 66 V CA 2.053 64.344 62.300 -0.016 0.000 1.073 66 V CB -0.406 31.422 31.823 0.007 0.000 0.699 66 V HN 0.365 nan 8.190 nan 0.000 0.463 67 T N 0.263 114.795 114.554 -0.036 0.000 2.622 67 T HA -0.200 4.154 4.350 0.007 0.000 0.266 67 T C 1.999 176.676 174.700 -0.038 0.000 1.047 67 T CA 1.874 63.966 62.100 -0.013 0.000 1.159 67 T CB -0.335 68.544 68.868 0.018 0.000 0.863 67 T HN 0.231 nan 8.240 nan 0.000 0.422 68 V N 1.663 121.486 119.914 -0.152 0.000 2.250 68 V HA -0.163 3.962 4.120 0.007 0.000 0.250 68 V C 2.375 178.468 176.094 -0.002 0.000 1.060 68 V CA 1.686 63.943 62.300 -0.071 0.000 1.030 68 V CB -0.639 31.112 31.823 -0.120 0.000 0.643 68 V HN 0.470 nan 8.190 nan 0.000 0.445 69 L N -0.405 120.824 121.223 0.011 0.000 2.599 69 L HA -0.037 4.307 4.340 0.007 0.000 0.230 69 L C 2.292 179.252 176.870 0.151 0.000 1.141 69 L CA 0.858 55.761 54.840 0.105 0.000 0.877 69 L CB -0.796 41.310 42.059 0.079 0.000 1.009 69 L HN 0.441 nan 8.230 nan 0.000 0.447 70 T N -0.096 114.506 114.554 0.080 0.000 2.809 70 T HA -0.053 4.301 4.350 0.007 0.000 0.260 70 T C 2.183 176.916 174.700 0.055 0.000 1.039 70 T CA 1.072 63.219 62.100 0.080 0.000 1.141 70 T CB -0.113 68.788 68.868 0.054 0.000 0.869 70 T HN 0.386 nan 8.240 nan 0.000 0.437 71 A N 1.486 124.329 122.820 0.038 0.000 1.883 71 A HA -0.048 4.277 4.320 0.007 0.000 0.217 71 A C 2.280 179.849 177.584 -0.025 0.000 1.186 71 A CA 1.362 53.416 52.037 0.028 0.000 0.624 71 A CB -0.986 18.043 19.000 0.050 0.000 0.822 71 A HN 0.354 nan 8.150 nan 0.000 0.444 72 L N -0.033 121.138 121.223 -0.086 0.000 2.046 72 L HA -0.040 4.304 4.340 0.007 0.000 0.208 72 L C 2.557 179.209 176.870 -0.363 0.000 1.077 72 L CA 2.033 56.700 54.840 -0.288 0.000 0.747 72 L CB -1.102 40.732 42.059 -0.375 0.000 0.896 72 L HN 0.375 nan 8.230 nan 0.000 0.432 73 G N -0.969 107.752 108.800 -0.132 0.000 2.553 73 G HA2 -0.389 3.575 3.960 0.007 0.000 0.218 73 G HA3 -0.389 3.575 3.960 0.007 0.000 0.218 73 G C 1.620 176.428 174.900 -0.153 0.000 1.195 73 G CA 1.217 46.267 45.100 -0.083 0.000 0.779 73 G HN 0.611 nan 8.290 nan 0.000 0.577 74 A N 0.624 123.405 122.820 -0.065 0.000 1.902 74 A HA 0.031 4.355 4.320 0.007 0.000 0.217 74 A C 2.449 179.988 177.584 -0.076 0.000 1.181 74 A CA 1.454 53.462 52.037 -0.049 0.000 0.623 74 A CB -0.369 18.627 19.000 -0.007 0.000 0.818 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 I N -0.460 120.066 120.570 -0.073 0.000 2.208 75 I HA -0.293 3.881 4.170 0.007 0.000 0.245 75 I C 2.454 178.438 176.117 -0.221 0.000 1.097 75 I CA 1.251 62.524 61.300 -0.045 0.000 1.363 75 I CB -0.462 37.565 38.000 0.044 0.000 1.051 75 I HN 0.318 nan 8.210 nan 0.000 0.413 76 L N 0.323 121.348 121.223 -0.331 0.000 1.988 76 L HA -0.199 4.145 4.340 0.007 0.000 0.207 76 L C 2.573 179.196 176.870 -0.413 0.000 1.071 76 L CA 1.306 55.897 54.840 -0.414 0.000 0.744 76 L CB -0.520 41.221 42.059 -0.530 0.000 0.893 76 L HN 0.076 nan 8.230 nan 0.000 0.433 77 K N 0.309 120.547 120.400 -0.270 0.000 2.207 77 K HA -0.195 4.129 4.320 0.007 0.000 0.208 77 K C 1.482 177.924 176.600 -0.264 0.000 1.046 77 K CA 1.276 57.439 56.287 -0.206 0.000 0.929 77 K CB -0.176 32.261 32.500 -0.106 0.000 0.720 77 K HN 0.023 nan 8.250 nan 0.000 0.463 78 K N 1.854 122.101 120.400 -0.255 0.000 2.551 78 K HA -0.005 4.319 4.320 0.007 0.000 0.204 78 K C -0.676 175.749 176.600 -0.293 0.000 1.033 78 K CA -0.017 56.164 56.287 -0.177 0.000 1.187 78 K CB -0.351 32.121 32.500 -0.045 0.000 0.900 78 K HN 0.352 nan 8.250 nan 0.000 0.499 79 K N 0.553 120.558 120.400 -0.660 0.000 2.351 79 K HA -0.208 4.116 4.320 0.007 0.000 0.247 79 K C 0.683 176.892 176.600 -0.653 0.000 1.174 79 K CA 1.133 56.612 56.287 -1.346 0.000 1.214 79 K CB -0.942 30.166 32.500 -2.319 0.000 0.740 79 K HN 0.339 nan 8.250 nan 0.000 0.513 80 G N 2.978 111.580 108.800 -0.330 0.000 2.234 80 G HA2 -0.301 3.664 3.960 0.007 0.000 0.260 80 G HA3 -0.301 3.664 3.960 0.007 0.000 0.260 80 G C -0.340 174.587 174.900 0.044 0.000 0.987 80 G CA 0.661 45.796 45.100 0.059 0.000 0.625 80 G HN 0.904 nan 8.290 nan 0.000 0.532 81 H N -0.458 118.672 119.070 0.099 0.000 2.675 81 H HA 0.576 5.137 4.556 0.008 0.000 0.258 81 H C 0.476 175.874 175.328 0.116 0.000 1.271 81 H CA -0.094 56.009 56.048 0.092 0.000 1.462 81 H CB 0.154 29.922 29.762 0.009 0.000 1.467 81 H HN 0.733 nan 8.280 nan 0.000 0.501 82 H N -0.210 118.887 119.070 0.044 0.000 2.649 82 H HA 0.095 4.655 4.556 0.006 0.000 0.258 82 H C 0.827 176.163 175.328 0.014 0.000 1.165 82 H CA -0.364 55.687 56.048 0.007 0.000 1.006 82 H CB 0.679 30.438 29.762 -0.004 0.000 1.743 82 H HN 0.382 nan 8.280 nan 0.000 0.609 83 E N 1.539 121.646 120.200 -0.155 0.000 2.463 83 E HA 0.112 4.466 4.350 0.007 0.000 0.191 83 E C 0.880 177.423 176.600 -0.095 0.000 1.083 83 E CA 0.534 56.810 56.400 -0.206 0.000 0.872 83 E CB 0.353 29.965 29.700 -0.146 0.000 0.966 83 E HN 0.619 nan 8.360 nan 0.000 0.491 84 A N 0.286 123.078 122.820 -0.047 0.000 2.340 84 A HA 0.204 4.528 4.320 0.007 0.000 0.213 84 A C 1.440 179.023 177.584 -0.002 0.000 1.299 84 A CA -0.046 51.979 52.037 -0.020 0.000 0.994 84 A CB 0.365 19.359 19.000 -0.010 0.000 1.132 84 A HN 0.071 nan 8.150 nan 0.000 0.519 85 E N -0.163 120.045 120.200 0.014 0.000 2.230 85 E HA 0.072 4.427 4.350 0.007 0.000 0.192 85 E C 1.530 178.150 176.600 0.033 0.000 0.987 85 E CA 0.450 56.872 56.400 0.036 0.000 0.841 85 E CB -0.145 29.595 29.700 0.066 0.000 0.783 85 E HN 0.411 nan 8.360 nan 0.000 0.481 86 L N 0.749 121.972 121.223 0.001 0.000 2.179 86 L HA -0.034 4.311 4.340 0.007 0.000 0.208 86 L C 1.911 178.756 176.870 -0.041 0.000 1.096 86 L CA 1.456 56.279 54.840 -0.029 0.000 0.779 86 L CB -0.097 41.885 42.059 -0.129 0.000 0.922 86 L HN -0.036 nan 8.230 nan 0.000 0.443 87 K N -0.270 120.110 120.400 -0.033 0.000 2.032 87 K HA -0.150 4.174 4.320 0.007 0.000 0.209 87 K C -0.189 176.411 176.600 -0.000 0.000 1.048 87 K CA 1.711 57.986 56.287 -0.020 0.000 0.927 87 K CB -1.286 31.202 32.500 -0.019 0.000 0.712 87 K HN 0.274 nan 8.250 nan 0.000 0.441 88 P HA -0.202 nan 4.420 nan 0.000 0.217 88 P C 1.392 178.718 177.300 0.043 0.000 1.151 88 P CA 1.115 64.233 63.100 0.029 0.000 0.849 88 P CB 0.056 31.780 31.700 0.039 0.000 0.787 89 L N -0.878 120.349 121.223 0.008 0.000 2.084 89 L HA 0.127 4.471 4.340 0.007 0.000 0.202 89 L C 2.319 179.174 176.870 -0.026 0.000 1.074 89 L CA 1.826 56.620 54.840 -0.076 0.000 0.757 89 L CB -1.625 40.352 42.059 -0.136 0.000 0.918 89 L HN -0.127 nan 8.230 nan 0.000 0.444 90 A N -0.665 122.162 122.820 0.010 0.000 1.869 90 A HA -0.374 3.950 4.320 0.007 0.000 0.218 90 A C 2.205 179.868 177.584 0.131 0.000 1.203 90 A CA 2.367 54.509 52.037 0.176 0.000 0.638 90 A CB -1.011 18.040 19.000 0.084 0.000 0.831 90 A HN 0.607 nan 8.150 nan 0.000 0.450 91 Q N -0.164 119.650 119.800 0.023 0.000 1.991 91 Q HA -0.251 4.093 4.340 0.007 0.000 0.213 91 Q C 2.514 178.446 176.000 -0.114 0.000 1.022 91 Q CA 3.402 59.170 55.803 -0.059 0.000 0.877 91 Q CB -0.331 28.389 28.738 -0.029 0.000 0.970 91 Q HN 0.856 nan 8.270 nan 0.000 0.414 92 S N -1.232 114.456 115.700 -0.021 0.000 2.406 92 S HA -0.134 4.340 4.470 0.007 0.000 0.228 92 S C 1.617 176.073 174.600 -0.239 0.000 1.020 92 S CA 1.068 59.175 58.200 -0.156 0.000 0.965 92 S CB -0.477 62.673 63.200 -0.082 0.000 0.798 92 S HN 0.396 nan 8.310 nan 0.000 0.488 93 H N 2.408 121.400 119.070 -0.130 0.000 2.352 93 H HA 0.165 4.725 4.556 0.006 0.000 0.299 93 H C 2.485 177.682 175.328 -0.219 0.000 1.097 93 H CA 1.450 57.499 56.048 0.001 0.000 1.311 93 H CB -0.782 29.123 29.762 0.238 0.000 1.377 93 H HN 0.547 nan 8.280 nan 0.000 0.504 94 A N -0.402 122.116 122.820 -0.504 0.000 1.854 94 A HA -0.140 4.184 4.320 0.007 0.000 0.214 94 A C 2.530 179.479 177.584 -1.059 0.000 1.192 94 A CA 2.293 53.636 52.037 -1.156 0.000 0.611 94 A CB -0.822 17.156 19.000 -1.703 0.000 0.832 94 A HN 0.589 nan 8.150 nan 0.000 0.442 95 T N -3.344 110.763 114.554 -0.745 0.000 3.021 95 T HA 0.127 4.481 4.350 0.007 0.000 0.245 95 T C 1.896 176.413 174.700 -0.304 0.000 1.028 95 T CA 1.262 63.064 62.100 -0.496 0.000 1.139 95 T CB -0.051 68.649 68.868 -0.280 0.000 0.884 95 T HN 0.315 nan 8.240 nan 0.000 0.457 96 K N -0.382 119.783 120.400 -0.391 0.000 2.098 96 K HA 0.085 4.409 4.320 0.007 0.000 0.203 96 K C 2.311 178.709 176.600 -0.337 0.000 1.051 96 K CA 0.952 57.006 56.287 -0.388 0.000 0.957 96 K CB 0.066 32.250 32.500 -0.525 0.000 0.738 96 K HN 0.382 nan 8.250 nan 0.000 0.447 97 H N 0.154 119.114 119.070 -0.184 0.000 2.553 97 H HA 0.223 4.783 4.556 0.007 0.000 0.276 97 H C -0.194 175.026 175.328 -0.180 0.000 0.979 97 H CA 0.390 56.307 56.048 -0.220 0.000 1.268 97 H CB 0.653 30.195 29.762 -0.366 0.000 1.450 97 H HN -0.040 nan 8.280 nan 0.000 0.527 98 K N 0.767 121.077 120.400 -0.150 0.000 3.510 98 K HA -0.105 4.219 4.320 0.007 0.000 0.275 98 K C -0.928 175.655 176.600 -0.027 0.000 1.094 98 K CA 0.208 56.434 56.287 -0.102 0.000 0.822 98 K CB -1.704 30.778 32.500 -0.031 0.000 1.351 98 K HN 0.225 nan 8.250 nan 0.000 0.458 99 I N 1.936 122.502 120.570 -0.007 0.000 2.330 99 I HA 0.216 4.391 4.170 0.007 0.000 0.289 99 I C -1.644 174.559 176.117 0.144 0.000 1.001 99 I CA -2.333 59.036 61.300 0.114 0.000 1.193 99 I CB 0.759 38.867 38.000 0.179 0.000 1.345 99 I HN -0.034 nan 8.210 nan 0.000 0.461 100 P HA -0.094 nan 4.420 nan 0.000 0.270 100 P C 0.995 178.297 177.300 0.002 0.000 1.167 100 P CA 0.310 63.337 63.100 -0.121 0.000 0.759 100 P CB 1.154 32.473 31.700 -0.634 0.000 0.777 101 I N 1.966 122.509 120.570 -0.045 0.000 3.226 101 I HA -0.109 4.065 4.170 0.007 0.000 0.277 101 I C 2.082 178.109 176.117 -0.150 0.000 1.243 101 I CA 1.131 62.358 61.300 -0.120 0.000 1.459 101 I CB -0.594 37.302 38.000 -0.174 0.000 1.093 101 I HN 0.501 nan 8.210 nan 0.000 0.453 102 K N 0.195 120.452 120.400 -0.237 0.000 2.228 102 K HA -0.123 4.201 4.320 0.007 0.000 0.202 102 K C 1.743 177.956 176.600 -0.645 0.000 1.051 102 K CA 1.110 57.142 56.287 -0.424 0.000 0.960 102 K CB -0.296 31.944 32.500 -0.434 0.000 0.743 102 K HN 0.040 nan 8.250 nan 0.000 0.458 103 Y N 1.623 121.657 120.300 -0.442 0.000 2.457 103 Y HA 0.107 4.661 4.550 0.005 0.000 0.292 103 Y C 1.730 177.634 175.900 0.007 0.000 1.125 103 Y CA 0.019 58.027 58.100 -0.153 0.000 1.254 103 Y CB -0.330 38.227 38.460 0.162 0.000 1.012 103 Y HN -0.029 nan 8.280 nan 0.000 0.555 104 L N -0.442 120.874 121.223 0.155 0.000 2.552 104 L HA -0.060 4.284 4.340 0.007 0.000 0.227 104 L C 2.231 179.159 176.870 0.096 0.000 1.146 104 L CA 0.789 55.731 54.840 0.170 0.000 0.858 104 L CB -0.150 41.985 42.059 0.127 0.000 0.969 104 L HN 0.197 nan 8.230 nan 0.000 0.451 105 E N 0.255 120.425 120.200 -0.050 0.000 2.099 105 E HA -0.088 4.266 4.350 0.007 0.000 0.191 105 E C 2.169 178.820 176.600 0.084 0.000 0.962 105 E CA 0.552 56.928 56.400 -0.039 0.000 0.826 105 E CB 0.140 29.744 29.700 -0.160 0.000 0.788 105 E HN 0.262 nan 8.360 nan 0.000 0.461 106 F N 1.641 121.608 119.950 0.028 0.000 2.063 106 F HA -0.250 4.280 4.527 0.003 0.000 0.298 106 F C 2.532 178.357 175.800 0.041 0.000 1.109 106 F CA 0.950 58.899 58.000 -0.085 0.000 1.212 106 F CB -1.147 37.702 39.000 -0.251 0.000 0.973 106 F HN 0.090 nan 8.300 nan 0.000 0.480 107 I N -0.838 119.907 120.570 0.292 0.000 2.286 107 I HA -0.300 3.874 4.170 0.007 0.000 0.248 107 I C 2.305 178.525 176.117 0.171 0.000 1.115 107 I CA 1.337 62.768 61.300 0.219 0.000 1.392 107 I CB -0.245 37.893 38.000 0.230 0.000 1.065 107 I HN 0.008 nan 8.210 nan 0.000 0.418 108 S N 0.113 115.912 115.700 0.166 0.000 2.453 108 S HA -0.134 4.340 4.470 0.007 0.000 0.231 108 S C 1.680 176.370 174.600 0.149 0.000 1.005 108 S CA 0.914 59.193 58.200 0.133 0.000 0.949 108 S CB -0.178 63.100 63.200 0.130 0.000 0.774 108 S HN 0.503 nan 8.310 nan 0.000 0.510 109 E N 1.446 121.751 120.200 0.175 0.000 2.016 109 E HA -0.034 4.320 4.350 0.007 0.000 0.190 109 E C 2.463 179.181 176.600 0.198 0.000 0.985 109 E CA 0.899 57.411 56.400 0.188 0.000 0.802 109 E CB -0.280 29.546 29.700 0.211 0.000 0.762 109 E HN 0.457 nan 8.360 nan 0.000 0.448 110 A N 1.232 124.164 122.820 0.188 0.000 1.917 110 A HA -0.245 4.079 4.320 0.007 0.000 0.219 110 A C 2.142 179.818 177.584 0.153 0.000 1.182 110 A CA 1.464 53.608 52.037 0.178 0.000 0.633 110 A CB -0.781 18.295 19.000 0.127 0.000 0.819 110 A HN 0.136 nan 8.150 nan 0.000 0.448 111 I N -0.429 120.209 120.570 0.113 0.000 2.044 111 I HA -0.321 3.854 4.170 0.007 0.000 0.234 111 I C 2.349 178.499 176.117 0.055 0.000 1.031 111 I CA 2.027 63.370 61.300 0.071 0.000 1.305 111 I CB -0.428 37.621 38.000 0.081 0.000 1.026 111 I HN 0.338 nan 8.210 nan 0.000 0.392 112 I N -0.457 120.193 120.570 0.134 0.000 2.185 112 I HA -0.406 3.768 4.170 0.007 0.000 0.246 112 I C 2.597 178.853 176.117 0.231 0.000 1.088 112 I CA 1.845 63.283 61.300 0.230 0.000 1.347 112 I CB -0.605 37.619 38.000 0.374 0.000 1.041 112 I HN 0.388 nan 8.210 nan 0.000 0.415 113 H N 0.067 119.222 119.070 0.142 0.000 2.466 113 H HA -0.154 4.406 4.556 0.006 0.000 0.297 113 H C 1.770 177.151 175.328 0.088 0.000 1.113 113 H CA 1.867 57.985 56.048 0.117 0.000 1.273 113 H CB 0.036 29.843 29.762 0.076 0.000 1.371 113 H HN 0.179 nan 8.280 nan 0.000 0.528 114 V N -0.355 119.473 119.914 -0.143 0.000 3.621 114 V HA 0.022 4.146 4.120 0.007 0.000 0.263 114 V C 1.606 177.606 176.094 -0.156 0.000 1.272 114 V CA 0.643 62.824 62.300 -0.199 0.000 1.080 114 V CB 0.289 32.075 31.823 -0.063 0.000 0.816 114 V HN 0.265 nan 8.190 nan 0.000 0.451 115 L N -1.130 119.892 121.223 -0.335 0.000 2.558 115 L HA 0.168 4.512 4.340 0.007 0.000 0.225 115 L C 2.047 178.537 176.870 -0.633 0.000 1.128 115 L CA 1.203 55.688 54.840 -0.593 0.000 0.868 115 L CB -0.983 40.410 42.059 -1.110 0.000 1.006 115 L HN 0.319 nan 8.230 nan 0.000 0.454 116 H N -0.245 118.688 119.070 -0.228 0.000 2.343 116 H HA -0.064 4.496 4.556 0.006 0.000 0.303 116 H C 2.381 177.735 175.328 0.043 0.000 1.068 116 H CA 1.486 57.703 56.048 0.283 0.000 1.359 116 H CB 0.395 30.359 29.762 0.336 0.000 1.402 116 H HN 0.207 nan 8.280 nan 0.000 0.515 117 S N 0.438 116.174 115.700 0.059 0.000 2.427 117 S HA -0.203 4.271 4.470 0.007 0.000 0.231 117 S C 1.459 176.013 174.600 -0.076 0.000 1.045 117 S CA 1.760 59.935 58.200 -0.042 0.000 1.154 117 S CB -0.220 62.888 63.200 -0.154 0.000 1.093 117 S HN 0.422 nan 8.310 nan 0.000 0.422 118 R N 0.584 121.013 120.500 -0.120 0.000 3.081 118 R HA 0.226 4.570 4.340 0.007 0.000 0.280 118 R C -0.242 175.572 176.300 -0.811 0.000 1.372 118 R CA 0.161 56.076 56.100 -0.308 0.000 1.242 118 R CB 0.012 30.170 30.300 -0.237 0.000 1.316 118 R HN 0.439 nan 8.270 nan 0.000 0.585 119 H N -2.799 116.252 119.070 -0.031 0.000 3.808 119 H HA 0.061 4.620 4.556 0.006 0.000 0.267 119 H C -2.228 173.137 175.328 0.062 0.000 1.168 119 H CA -1.160 54.891 56.048 0.005 0.000 1.089 119 H CB 0.155 29.903 29.762 -0.024 0.000 3.342 119 H HN 0.044 nan 8.280 nan 0.000 0.721 120 P HA -0.230 nan 4.420 nan 0.000 0.246 120 P C 1.722 179.045 177.300 0.037 0.000 0.850 120 P CA 2.367 65.469 63.100 0.004 0.000 1.109 120 P CB -0.318 31.377 31.700 -0.009 0.000 0.744 121 G N -1.316 107.502 108.800 0.031 0.000 2.842 121 G HA2 -0.211 3.753 3.960 0.007 0.000 0.203 121 G HA3 -0.211 3.753 3.960 0.007 0.000 0.203 121 G C 0.618 175.573 174.900 0.091 0.000 1.172 121 G CA 0.897 46.023 45.100 0.043 0.000 0.843 121 G HN 0.390 nan 8.290 nan 0.000 0.516 122 D N -1.420 119.069 120.400 0.149 0.000 2.415 122 D HA 0.022 4.667 4.640 0.007 0.000 0.269 122 D C 0.360 176.789 176.300 0.216 0.000 1.099 122 D CA -0.392 53.736 54.000 0.214 0.000 0.865 122 D CB 0.220 41.224 40.800 0.341 0.000 1.359 122 D HN 0.251 nan 8.370 nan 0.000 0.506 123 F N 2.723 122.703 119.950 0.049 0.000 2.974 123 F HA 0.396 4.928 4.527 0.009 0.000 0.292 123 F C 1.079 176.802 175.800 -0.129 0.000 1.209 123 F CA -0.661 57.336 58.000 -0.005 0.000 1.366 123 F CB -0.088 38.933 39.000 0.036 0.000 1.033 123 F HN -0.247 nan 8.300 nan 0.000 0.516 124 G N 0.240 108.929 108.800 -0.185 0.000 2.525 124 G HA2 0.324 4.288 3.960 0.007 0.000 0.276 124 G HA3 0.324 4.288 3.960 0.007 0.000 0.276 124 G C 1.156 175.873 174.900 -0.306 0.000 1.388 124 G CA -0.060 44.898 45.100 -0.236 0.000 1.050 124 G HN 0.519 nan 8.290 nan 0.000 0.520 125 A N 0.411 123.121 122.820 -0.183 0.000 1.891 125 A HA -0.274 4.050 4.320 0.007 0.000 0.221 125 A C 2.024 179.498 177.584 -0.183 0.000 1.394 125 A CA 2.936 54.882 52.037 -0.151 0.000 0.730 125 A CB -1.313 17.638 19.000 -0.081 0.000 0.845 125 A HN 0.620 nan 8.150 nan 0.000 0.471 126 D N 0.237 120.555 120.400 -0.137 0.000 2.228 126 D HA 0.012 4.656 4.640 0.007 0.000 0.203 126 D C 1.786 178.000 176.300 -0.143 0.000 0.988 126 D CA 1.546 55.473 54.000 -0.121 0.000 0.864 126 D CB -0.436 40.307 40.800 -0.094 0.000 0.928 126 D HN 0.542 nan 8.370 nan 0.000 0.469 127 A N 0.342 123.054 122.820 -0.180 0.000 1.898 127 A HA -0.157 4.167 4.320 0.007 0.000 0.214 127 A C 2.122 179.545 177.584 -0.269 0.000 1.183 127 A CA 1.017 52.955 52.037 -0.165 0.000 0.622 127 A CB -0.592 18.340 19.000 -0.113 0.000 0.824 127 A HN 0.166 nan 8.150 nan 0.000 0.444 128 Q N -0.476 119.010 119.800 -0.524 0.000 2.226 128 Q HA -0.133 4.211 4.340 0.007 0.000 0.204 128 Q C 1.925 177.807 176.000 -0.197 0.000 0.975 128 Q CA 1.309 56.789 55.803 -0.538 0.000 0.866 128 Q CB -0.292 28.110 28.738 -0.561 0.000 0.915 128 Q HN 0.656 nan 8.270 nan 0.000 0.440 129 G N 0.029 108.731 108.800 -0.163 0.000 2.395 129 G HA2 -0.134 3.831 3.960 0.007 0.000 0.214 129 G HA3 -0.134 3.831 3.960 0.007 0.000 0.214 129 G C 1.408 176.241 174.900 -0.111 0.000 1.177 129 G CA 0.704 45.738 45.100 -0.109 0.000 0.794 129 G HN 0.438 nan 8.290 nan 0.000 0.532 130 A N 0.582 123.320 122.820 -0.137 0.000 1.845 130 A HA -0.045 4.279 4.320 0.007 0.000 0.215 130 A C 2.338 179.827 177.584 -0.158 0.000 1.195 130 A CA 2.447 54.372 52.037 -0.188 0.000 0.616 130 A CB -0.564 18.315 19.000 -0.201 0.000 0.832 130 A HN 0.336 nan 8.150 nan 0.000 0.443 131 M N 0.635 120.201 119.600 -0.057 0.000 2.124 131 M HA -0.262 4.222 4.480 0.007 0.000 0.253 131 M C 1.671 177.983 176.300 0.020 0.000 1.077 131 M CA 2.511 57.833 55.300 0.036 0.000 1.085 131 M CB -1.003 31.733 32.600 0.227 0.000 1.320 131 M HN 0.598 nan 8.290 nan 0.000 0.404 132 N N -0.507 118.201 118.700 0.013 0.000 2.244 132 N HA -0.117 4.627 4.740 0.007 0.000 0.183 132 N C 1.435 176.935 175.510 -0.016 0.000 1.016 132 N CA 1.376 54.440 53.050 0.023 0.000 0.866 132 N CB -0.037 38.467 38.487 0.028 0.000 0.980 132 N HN 0.437 nan 8.380 nan 0.000 0.430 133 K N -0.065 120.291 120.400 -0.075 0.000 2.002 133 K HA -0.052 4.272 4.320 0.007 0.000 0.209 133 K C 1.821 178.363 176.600 -0.097 0.000 1.048 133 K CA 1.421 57.643 56.287 -0.107 0.000 0.930 133 K CB -0.335 32.049 32.500 -0.194 0.000 0.714 133 K HN 0.275 nan 8.250 nan 0.000 0.438 134 A N 0.885 123.615 122.820 -0.150 0.000 2.168 134 A HA -0.009 4.315 4.320 0.007 0.000 0.215 134 A C 1.965 179.579 177.584 0.049 0.000 1.152 134 A CA 0.849 52.834 52.037 -0.086 0.000 0.716 134 A CB -0.297 18.623 19.000 -0.135 0.000 0.794 134 A HN 0.146 nan 8.150 nan 0.000 0.465 135 L N -1.866 119.380 121.223 0.038 0.000 2.221 135 L HA 0.004 4.348 4.340 0.007 0.000 0.202 135 L C 2.378 179.347 176.870 0.165 0.000 1.074 135 L CA 0.694 55.600 54.840 0.110 0.000 0.795 135 L CB -0.370 41.724 42.059 0.059 0.000 0.960 135 L HN 0.400 nan 8.230 nan 0.000 0.458 136 E N 0.518 120.767 120.200 0.082 0.000 2.086 136 E HA -0.335 4.019 4.350 0.007 0.000 0.205 136 E C 2.154 178.793 176.600 0.065 0.000 1.027 136 E CA 2.131 58.564 56.400 0.055 0.000 0.830 136 E CB -0.191 29.519 29.700 0.016 0.000 0.751 136 E HN 0.336 nan 8.360 nan 0.000 0.456 137 L N 0.068 121.337 121.223 0.078 0.000 2.046 137 L HA -0.159 4.185 4.340 0.007 0.000 0.208 137 L C 2.228 179.203 176.870 0.174 0.000 1.077 137 L CA 1.551 56.457 54.840 0.110 0.000 0.747 137 L CB -0.438 41.696 42.059 0.124 0.000 0.896 137 L HN 0.159 nan 8.230 nan 0.000 0.432 138 F N 1.488 121.475 119.950 0.061 0.000 2.091 138 F HA -0.271 4.259 4.527 0.005 0.000 0.299 138 F C 2.567 178.382 175.800 0.024 0.000 1.103 138 F CA 2.359 60.406 58.000 0.078 0.000 1.228 138 F CB -0.287 38.717 39.000 0.007 0.000 0.984 138 F HN 0.160 nan 8.300 nan 0.000 0.477 139 R N 0.621 121.104 120.500 -0.028 0.000 2.148 139 R HA -0.075 4.269 4.340 0.007 0.000 0.223 139 R C 1.980 178.164 176.300 -0.193 0.000 1.088 139 R CA 1.409 57.395 56.100 -0.191 0.000 0.985 139 R CB -0.713 29.550 30.300 -0.063 0.000 0.880 139 R HN 0.358 nan 8.270 nan 0.000 0.451 140 K N 1.389 121.734 120.400 -0.092 0.000 2.025 140 K HA -0.086 4.238 4.320 0.007 0.000 0.207 140 K C 1.265 177.799 176.600 -0.109 0.000 1.049 140 K CA 1.849 58.086 56.287 -0.082 0.000 0.933 140 K CB -0.214 32.268 32.500 -0.029 0.000 0.714 140 K HN -0.063 nan 8.250 nan 0.000 0.438 141 D N 0.583 120.925 120.400 -0.097 0.000 2.123 141 D HA -0.127 4.517 4.640 0.007 0.000 0.196 141 D C 1.849 178.020 176.300 -0.216 0.000 0.992 141 D CA 0.946 54.863 54.000 -0.139 0.000 0.833 141 D CB -0.229 40.485 40.800 -0.143 0.000 0.954 141 D HN 0.141 nan 8.370 nan 0.000 0.455 142 I N 1.159 121.520 120.570 -0.348 0.000 2.142 142 I HA -0.219 3.955 4.170 0.007 0.000 0.240 142 I C 2.312 178.173 176.117 -0.425 0.000 1.078 142 I CA 0.911 61.945 61.300 -0.443 0.000 1.343 142 I CB -0.819 36.775 38.000 -0.678 0.000 1.046 142 I HN -0.066 nan 8.210 nan 0.000 0.405 143 A N -0.065 122.512 122.820 -0.405 0.000 1.940 143 A HA -0.143 4.181 4.320 0.007 0.000 0.219 143 A C 2.441 179.975 177.584 -0.083 0.000 1.176 143 A CA 1.941 53.785 52.037 -0.322 0.000 0.631 143 A CB -1.035 17.841 19.000 -0.207 0.000 0.814 143 A HN 0.440 nan 8.150 nan 0.000 0.446 144 A N -0.912 121.866 122.820 -0.070 0.000 2.016 144 A HA 0.003 4.327 4.320 0.007 0.000 0.217 144 A C 2.024 179.628 177.584 0.033 0.000 1.162 144 A CA 1.698 53.728 52.037 -0.011 0.000 0.662 144 A CB -0.240 18.740 19.000 -0.033 0.000 0.812 144 A HN 0.454 nan 8.150 nan 0.000 0.450 145 K N -1.670 118.758 120.400 0.046 0.000 2.296 145 K HA 0.024 4.348 4.320 0.007 0.000 0.200 145 K C 1.511 178.229 176.600 0.198 0.000 1.048 145 K CA 0.661 57.003 56.287 0.091 0.000 0.966 145 K CB -0.242 32.297 32.500 0.064 0.000 0.754 145 K HN 0.499 nan 8.250 nan 0.000 0.466 146 Y N 1.460 121.753 120.300 -0.011 0.000 2.089 146 Y HA -0.225 4.330 4.550 0.009 0.000 0.282 146 Y C 2.184 178.136 175.900 0.086 0.000 1.139 146 Y CA 1.149 59.272 58.100 0.039 0.000 1.123 146 Y CB -0.590 37.880 38.460 0.016 0.000 0.980 146 Y HN -0.033 nan 8.280 nan 0.000 0.493 147 K N 0.455 120.981 120.400 0.210 0.000 2.030 147 K HA -0.387 3.937 4.320 0.007 0.000 0.222 147 K C 2.107 178.751 176.600 0.075 0.000 1.056 147 K CA 2.374 58.725 56.287 0.107 0.000 0.957 147 K CB -0.446 32.093 32.500 0.065 0.000 0.727 147 K HN 0.400 nan 8.250 nan 0.000 0.452 148 E N 0.144 120.385 120.200 0.068 0.000 2.110 148 E HA -0.263 4.091 4.350 0.007 0.000 0.225 148 E C 1.898 178.530 176.600 0.054 0.000 1.063 148 E CA 2.475 58.904 56.400 0.049 0.000 0.906 148 E CB -0.261 29.466 29.700 0.045 0.000 0.795 148 E HN 0.417 nan 8.360 nan 0.000 0.479 149 L N -0.486 120.794 121.223 0.093 0.000 2.551 149 L HA 0.101 4.445 4.340 0.007 0.000 0.228 149 L C 1.145 178.069 176.870 0.091 0.000 1.153 149 L CA 0.328 55.246 54.840 0.130 0.000 0.851 149 L CB -0.240 41.935 42.059 0.195 0.000 0.959 149 L HN 0.471 nan 8.230 nan 0.000 0.451 150 G N -0.028 108.807 108.800 0.059 0.000 2.417 150 G HA2 -0.298 3.667 3.960 0.007 0.000 0.291 150 G HA3 -0.298 3.667 3.960 0.007 0.000 0.291 150 G C -0.334 174.408 174.900 -0.263 0.000 1.094 150 G CA -0.196 44.854 45.100 -0.084 0.000 1.146 150 G HN 0.396 nan 8.290 nan 0.000 0.519 151 Y N -1.510 118.743 120.300 -0.078 0.000 2.777 151 Y HA 0.336 4.890 4.550 0.006 0.000 0.248 151 Y C 0.978 176.895 175.900 0.028 0.000 1.127 151 Y CA -0.834 57.210 58.100 -0.093 0.000 1.149 151 Y CB 0.310 38.611 38.460 -0.264 0.000 1.230 151 Y HN 0.408 nan 8.280 nan 0.000 0.586 152 Q N 2.084 121.997 119.800 0.188 0.000 2.442 152 Q HA 0.461 4.805 4.340 0.007 0.000 0.244 152 Q C 0.339 176.397 176.000 0.098 0.000 1.302 152 Q CA 0.858 56.760 55.803 0.165 0.000 0.889 152 Q CB -0.438 28.360 28.738 0.100 0.000 1.578 152 Q HN 0.615 nan 8.270 nan 0.000 0.526 153 G N 0.000 108.873 108.800 0.122 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 45.139 45.100 0.065 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925