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 1wro_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.752 174.700 0.086 0.000 1.109 2 T CA 0.000 62.187 62.100 0.145 0.000 1.349 2 T CB 0.000 68.921 68.868 0.088 0.000 0.612 3 L N 2.252 123.403 121.223 -0.119 0.000 2.452 3 L HA 0.401 4.739 4.340 -0.003 0.000 0.267 3 L C 0.545 177.360 176.870 -0.092 0.000 1.188 3 L CA -0.580 54.070 54.840 -0.317 0.000 0.821 3 L CB 0.251 42.096 42.059 -0.356 0.000 1.102 3 L HN 0.673 nan 8.230 nan 0.000 0.470 4 H N 1.379 120.358 119.070 -0.152 0.000 2.652 4 H HA 0.183 4.737 4.556 -0.002 0.000 0.298 4 H C 0.870 176.175 175.328 -0.038 0.000 1.076 4 H CA 0.287 56.306 56.048 -0.049 0.000 1.360 4 H CB 1.273 31.036 29.762 0.001 0.000 1.421 4 H HN 0.623 nan 8.280 nan 0.000 0.464 5 K N 3.599 123.840 120.400 -0.265 0.000 2.293 5 K HA -0.142 4.177 4.320 -0.003 0.000 0.204 5 K C 1.043 177.583 176.600 -0.100 0.000 1.045 5 K CA 1.993 58.174 56.287 -0.176 0.000 0.933 5 K CB -0.175 32.211 32.500 -0.190 0.000 0.736 5 K HN 0.721 nan 8.250 nan 0.000 0.463 6 E N -0.864 119.300 120.200 -0.059 0.000 2.501 6 E HA 0.132 4.480 4.350 -0.003 0.000 0.201 6 E C 0.127 176.898 176.600 0.285 0.000 1.016 6 E CA 0.070 56.552 56.400 0.136 0.000 0.920 6 E CB 0.796 30.619 29.700 0.206 0.000 1.023 6 E HN 0.648 nan 8.360 nan 0.000 0.474 7 R N 0.459 121.140 120.500 0.301 0.000 2.617 7 R HA 0.276 4.615 4.340 -0.003 0.000 0.432 7 R C -0.087 176.349 176.300 0.226 0.000 1.018 7 R CA -0.246 56.104 56.100 0.417 0.000 1.077 7 R CB 0.740 31.320 30.300 0.467 0.000 1.394 7 R HN -0.210 nan 8.270 nan 0.000 0.608 8 R N 1.424 121.942 120.500 0.030 0.000 2.429 8 R HA 0.143 4.481 4.340 -0.003 0.000 0.302 8 R C 1.373 177.590 176.300 -0.140 0.000 1.268 8 R CA -0.085 55.972 56.100 -0.072 0.000 1.090 8 R CB 0.220 30.467 30.300 -0.088 0.000 1.102 8 R HN 0.299 nan 8.270 nan 0.000 0.522 9 I N 1.858 122.352 120.570 -0.127 0.000 2.300 9 I HA -0.284 3.884 4.170 -0.003 0.000 0.252 9 I C 1.737 177.742 176.117 -0.186 0.000 1.119 9 I CA 1.866 63.006 61.300 -0.266 0.000 1.384 9 I CB 0.056 38.077 38.000 0.035 0.000 1.062 9 I HN 0.712 nan 8.210 nan 0.000 0.426 10 G N 0.280 109.019 108.800 -0.103 0.000 2.424 10 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.214 10 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.214 10 G C 1.692 176.555 174.900 -0.062 0.000 1.202 10 G CA 0.690 45.755 45.100 -0.058 0.000 0.793 10 G HN 0.378 nan 8.290 nan 0.000 0.534 11 R N 0.020 120.479 120.500 -0.069 0.000 2.117 11 R HA -0.019 4.319 4.340 -0.003 0.000 0.243 11 R C 2.489 178.733 176.300 -0.094 0.000 1.143 11 R CA 1.259 57.322 56.100 -0.061 0.000 0.968 11 R CB -0.348 29.912 30.300 -0.068 0.000 0.863 11 R HN 0.408 nan 8.270 nan 0.000 0.444 12 L N 0.296 121.418 121.223 -0.167 0.000 2.072 12 L HA -0.117 4.221 4.340 -0.003 0.000 0.205 12 L C 2.681 179.436 176.870 -0.191 0.000 1.079 12 L CA 1.411 56.116 54.840 -0.224 0.000 0.752 12 L CB -0.486 41.323 42.059 -0.416 0.000 0.906 12 L HN 0.351 nan 8.230 nan 0.000 0.436 13 S N -0.644 114.949 115.700 -0.179 0.000 2.399 13 S HA -0.136 4.333 4.470 -0.003 0.000 0.231 13 S C 1.877 176.447 174.600 -0.051 0.000 1.022 13 S CA 1.197 59.329 58.200 -0.113 0.000 0.983 13 S CB -0.786 62.365 63.200 -0.082 0.000 0.803 13 S HN 0.165 nan 8.310 nan 0.000 0.480 14 V N 2.379 122.282 119.914 -0.018 0.000 2.255 14 V HA -0.061 4.057 4.120 -0.003 0.000 0.243 14 V C 2.574 178.667 176.094 -0.001 0.000 1.038 14 V CA 1.721 64.055 62.300 0.056 0.000 1.008 14 V CB -0.980 30.939 31.823 0.159 0.000 0.645 14 V HN 0.439 nan 8.190 nan 0.000 0.449 15 L N -0.385 120.816 121.223 -0.037 0.000 2.137 15 L HA -0.254 4.084 4.340 -0.003 0.000 0.213 15 L C 2.452 179.287 176.870 -0.058 0.000 1.085 15 L CA 1.520 56.325 54.840 -0.058 0.000 0.760 15 L CB -0.670 41.347 42.059 -0.069 0.000 0.893 15 L HN 0.377 nan 8.230 nan 0.000 0.434 16 L N -0.808 120.379 121.223 -0.061 0.000 2.131 16 L HA -0.128 4.211 4.340 -0.003 0.000 0.206 16 L C 2.184 179.030 176.870 -0.039 0.000 1.087 16 L CA 1.415 56.221 54.840 -0.056 0.000 0.767 16 L CB -0.333 41.683 42.059 -0.071 0.000 0.917 16 L HN 0.089 nan 8.230 nan 0.000 0.441 17 L N -0.906 120.303 121.223 -0.024 0.000 2.072 17 L HA -0.095 4.243 4.340 -0.003 0.000 0.205 17 L C 2.215 179.082 176.870 -0.004 0.000 1.079 17 L CA 1.703 56.545 54.840 0.004 0.000 0.752 17 L CB -0.502 41.583 42.059 0.044 0.000 0.906 17 L HN 0.273 nan 8.230 nan 0.000 0.436 18 L N -0.708 120.480 121.223 -0.059 0.000 2.072 18 L HA -0.126 4.212 4.340 -0.003 0.000 0.205 18 L C 0.895 177.718 176.870 -0.079 0.000 1.079 18 L CA 0.372 55.128 54.840 -0.140 0.000 0.752 18 L CB -0.664 41.281 42.059 -0.189 0.000 0.906 18 L HN 0.325 nan 8.230 nan 0.000 0.436 19 N N 0.994 119.660 118.700 -0.056 0.000 2.412 19 N HA -0.103 4.636 4.740 -0.003 0.000 0.254 19 N C -0.024 175.474 175.510 -0.020 0.000 1.232 19 N CA 0.579 53.605 53.050 -0.039 0.000 0.880 19 N CB 0.425 38.889 38.487 -0.037 0.000 1.076 19 N HN 0.141 nan 8.380 nan 0.000 0.458 20 E N 1.337 121.529 120.200 -0.013 0.000 2.869 20 E HA 0.252 4.600 4.350 -0.003 0.000 0.207 20 E C -0.604 175.993 176.600 -0.006 0.000 0.986 20 E CA -0.522 55.877 56.400 -0.002 0.000 1.131 20 E CB 0.597 30.304 29.700 0.012 0.000 1.098 20 E HN 0.605 nan 8.360 nan 0.000 0.459 21 A N 1.187 124.000 122.820 -0.012 0.000 2.498 21 A HA 0.304 4.622 4.320 -0.003 0.000 0.239 21 A C 1.450 179.029 177.584 -0.009 0.000 1.068 21 A CA 0.682 52.712 52.037 -0.011 0.000 0.766 21 A CB 0.135 19.127 19.000 -0.013 0.000 1.003 21 A HN 0.458 nan 8.150 nan 0.000 0.497 22 E N 1.237 121.433 120.200 -0.007 0.000 2.106 22 E HA 0.161 4.509 4.350 -0.003 0.000 0.192 22 E C 0.972 177.568 176.600 -0.006 0.000 0.984 22 E CA 1.605 58.001 56.400 -0.006 0.000 0.806 22 E CB -0.935 28.762 29.700 -0.005 0.000 0.750 22 E HN 1.297 nan 8.360 nan 0.000 0.458 23 E N 0.018 120.215 120.200 -0.006 0.000 2.167 23 E HA 0.614 4.962 4.350 -0.003 0.000 0.284 23 E C 0.251 176.847 176.600 -0.006 0.000 1.016 23 E CA -0.015 56.382 56.400 -0.005 0.000 0.817 23 E CB 0.374 30.072 29.700 -0.004 0.000 1.080 23 E HN 0.844 nan 8.360 nan 0.000 0.397 24 S N 1.783 117.479 115.700 -0.006 0.000 2.519 24 S HA 0.344 4.812 4.470 -0.003 0.000 0.320 24 S C 1.019 175.617 174.600 -0.003 0.000 1.179 24 S CA 0.479 58.675 58.200 -0.006 0.000 1.173 24 S CB -0.107 63.090 63.200 -0.005 0.000 1.224 24 S HN 0.705 nan 8.310 nan 0.000 0.542 25 T N 1.516 116.067 114.554 -0.005 0.000 2.954 25 T HA 0.103 4.452 4.350 -0.003 0.000 0.252 25 T C 1.540 176.240 174.700 -0.001 0.000 0.983 25 T CA 0.546 62.645 62.100 -0.001 0.000 0.941 25 T CB -0.040 68.826 68.868 -0.003 0.000 1.141 25 T HN 0.619 nan 8.240 nan 0.000 0.500 26 Q N 0.599 120.395 119.800 -0.008 0.000 2.033 26 Q HA 0.067 4.405 4.340 -0.003 0.000 0.196 26 Q C 2.359 178.356 176.000 -0.005 0.000 0.970 26 Q CA 1.329 57.124 55.803 -0.013 0.000 0.828 26 Q CB -0.278 28.443 28.738 -0.028 0.000 0.895 26 Q HN 0.311 nan 8.270 nan 0.000 0.440 27 V N 2.106 122.018 119.914 -0.003 0.000 2.250 27 V HA -0.324 3.794 4.120 -0.003 0.000 0.250 27 V C 2.091 178.204 176.094 0.031 0.000 1.060 27 V CA 2.272 64.578 62.300 0.010 0.000 1.030 27 V CB -0.672 31.155 31.823 0.007 0.000 0.643 27 V HN 0.381 nan 8.190 nan 0.000 0.445 28 E N -0.338 119.877 120.200 0.027 0.000 2.110 28 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 28 E C 2.229 178.858 176.600 0.048 0.000 0.988 28 E CA 1.439 57.860 56.400 0.036 0.000 0.804 28 E CB -0.174 29.542 29.700 0.025 0.000 0.745 28 E HN 0.720 nan 8.360 nan 0.000 0.458 29 E N 0.862 121.086 120.200 0.041 0.000 2.051 29 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 29 E C 2.267 178.922 176.600 0.092 0.000 0.991 29 E CA 0.715 57.146 56.400 0.053 0.000 0.799 29 E CB -0.084 29.637 29.700 0.034 0.000 0.748 29 E HN 0.183 nan 8.360 nan 0.000 0.449 30 L N 1.273 122.549 121.223 0.088 0.000 2.012 30 L HA -0.232 4.107 4.340 -0.003 0.000 0.210 30 L C 2.446 179.475 176.870 0.266 0.000 1.073 30 L CA 1.343 56.283 54.840 0.166 0.000 0.748 30 L CB -0.369 41.714 42.059 0.041 0.000 0.891 30 L HN 0.159 nan 8.230 nan 0.000 0.431 31 E N -0.184 120.118 120.200 0.170 0.000 2.097 31 E HA -0.282 4.066 4.350 -0.003 0.000 0.196 31 E C 2.279 178.948 176.600 0.114 0.000 1.000 31 E CA 1.242 57.730 56.400 0.146 0.000 0.804 31 E CB -0.232 29.524 29.700 0.093 0.000 0.740 31 E HN 0.453 nan 8.360 nan 0.000 0.454 32 R N 0.690 121.248 120.500 0.096 0.000 2.152 32 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 32 R C 1.152 177.495 176.300 0.072 0.000 1.117 32 R CA 1.337 57.479 56.100 0.069 0.000 0.981 32 R CB -0.003 30.332 30.300 0.059 0.000 0.870 32 R HN 0.130 nan 8.270 nan 0.000 0.451 33 D N -1.402 119.074 120.400 0.127 0.000 2.340 33 D HA 0.107 4.746 4.640 -0.003 0.000 0.220 33 D C 0.958 177.253 176.300 -0.009 0.000 1.039 33 D CA 0.833 54.902 54.000 0.116 0.000 0.866 33 D CB 0.742 41.695 40.800 0.255 0.000 0.913 33 D HN 0.396 nan 8.370 nan 0.000 0.523 34 G N -0.429 108.363 108.800 -0.013 0.000 2.179 34 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.220 34 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.220 34 G C -0.188 174.601 174.900 -0.183 0.000 0.990 34 G CA -0.621 44.396 45.100 -0.138 0.000 0.646 34 G HN 0.172 nan 8.290 nan 0.000 0.517 35 W N 1.137 122.454 121.300 0.028 0.000 2.303 35 W HA 0.724 5.383 4.660 -0.002 0.000 0.334 35 W C 0.576 177.117 176.519 0.036 0.000 1.197 35 W CA -0.692 56.675 57.345 0.036 0.000 1.262 35 W CB 0.767 30.248 29.460 0.035 0.000 1.153 35 W HN -0.227 nan 8.180 nan 0.000 0.596 36 K N 1.757 122.342 120.400 0.309 0.000 2.156 36 K HA 0.598 4.917 4.320 -0.003 0.000 0.271 36 K C -0.941 175.781 176.600 0.203 0.000 0.995 36 K CA -0.721 55.683 56.287 0.196 0.000 0.890 36 K CB 1.549 34.138 32.500 0.149 0.000 1.073 36 K HN 0.290 nan 8.250 nan 0.000 0.454 37 V N 1.523 121.520 119.914 0.138 0.000 2.876 37 V HA 0.453 4.571 4.120 -0.003 0.000 0.312 37 V C -0.615 175.526 176.094 0.078 0.000 1.085 37 V CA -1.018 61.342 62.300 0.100 0.000 0.945 37 V CB 2.196 34.061 31.823 0.070 0.000 1.017 37 V HN 0.931 nan 8.190 nan 0.000 0.428 38 C N 5.044 124.388 119.300 0.073 0.000 2.797 38 C HA 0.885 5.343 4.460 -0.003 0.000 0.306 38 C C -1.403 173.599 174.990 0.021 0.000 1.207 38 C CA -0.366 58.697 59.018 0.075 0.000 1.507 38 C CB 0.874 28.698 27.740 0.141 0.000 2.028 38 C HN 0.926 nan 8.230 nan 0.000 0.475 39 L N 4.366 125.552 121.223 -0.062 0.000 2.493 39 L HA 0.797 5.136 4.340 -0.003 0.000 0.265 39 L C 0.150 176.742 176.870 -0.462 0.000 0.954 39 L CA -0.029 54.661 54.840 -0.251 0.000 0.844 39 L CB 2.220 44.181 42.059 -0.164 0.000 1.302 39 L HN 0.990 nan 8.230 nan 0.000 0.405 40 G N 1.868 109.993 108.800 -1.124 0.000 2.660 40 G HA2 0.671 4.629 3.960 -0.003 0.000 0.290 40 G HA3 0.671 4.629 3.960 -0.003 0.000 0.290 40 G C -2.108 172.115 174.900 -1.129 0.000 1.432 40 G CA -0.662 43.742 45.100 -1.159 0.000 0.807 40 G HN 0.542 nan 8.290 nan 0.000 0.485 41 K N -1.561 118.631 120.400 -0.346 0.000 2.426 41 K HA 0.855 5.173 4.320 -0.003 0.000 0.251 41 K C -1.586 175.097 176.600 0.139 0.000 0.941 41 K CA -1.100 55.143 56.287 -0.074 0.000 0.808 41 K CB 2.957 35.415 32.500 -0.070 0.000 1.265 41 K HN 1.011 nan 8.250 nan 0.000 0.432 42 V N 0.614 120.620 119.914 0.152 0.000 2.852 42 V HA 0.773 4.892 4.120 -0.003 0.000 0.300 42 V C -1.421 174.697 176.094 0.039 0.000 1.205 42 V CA -0.067 62.300 62.300 0.112 0.000 0.940 42 V CB 2.000 33.908 31.823 0.142 0.000 1.047 42 V HN 1.029 nan 8.190 nan 0.000 0.429 43 G N 3.098 111.902 108.800 0.006 0.000 2.609 43 G HA2 0.727 4.686 3.960 -0.003 0.000 0.308 43 G HA3 0.727 4.686 3.960 -0.003 0.000 0.308 43 G C -0.904 173.974 174.900 -0.036 0.000 1.369 43 G CA 0.074 45.161 45.100 -0.022 0.000 0.958 43 G HN 1.297 nan 8.290 nan 0.000 0.499 44 S N 1.402 117.068 115.700 -0.056 0.000 2.611 44 S HA 0.431 4.900 4.470 -0.003 0.000 0.270 44 S C 0.160 174.707 174.600 -0.089 0.000 1.131 44 S CA -0.509 57.646 58.200 -0.075 0.000 0.826 44 S CB 1.133 64.275 63.200 -0.096 0.000 1.095 44 S HN 1.016 nan 8.310 nan 0.000 0.461 45 M N 1.172 120.716 119.600 -0.093 0.000 2.673 45 M HA 0.547 5.025 4.480 -0.003 0.000 0.334 45 M C -1.054 175.173 176.300 -0.121 0.000 1.211 45 M CA -0.259 54.987 55.300 -0.090 0.000 0.962 45 M CB -0.098 32.464 32.600 -0.063 0.000 1.343 45 M HN 0.228 nan 8.290 nan 0.000 0.511 46 D N 1.659 121.945 120.400 -0.191 0.000 2.542 46 D HA 0.417 5.056 4.640 -0.003 0.000 0.252 46 D C 0.616 176.700 176.300 -0.360 0.000 1.222 46 D CA -0.078 53.719 54.000 -0.338 0.000 0.895 46 D CB 2.247 42.686 40.800 -0.602 0.000 1.207 46 D HN 0.286 nan 8.370 nan 0.000 0.558 47 A N 2.426 125.105 122.820 -0.235 0.000 1.978 47 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 47 A C 1.665 179.157 177.584 -0.153 0.000 1.170 47 A CA 1.705 53.640 52.037 -0.170 0.000 0.636 47 A CB -0.828 18.106 19.000 -0.110 0.000 0.810 47 A HN 0.752 nan 8.150 nan 0.000 0.448 48 H N -0.973 118.063 119.070 -0.055 0.000 2.421 48 H HA 0.047 4.601 4.556 -0.002 0.000 0.298 48 H C 1.656 176.954 175.328 -0.050 0.000 1.087 48 H CA 1.626 57.647 56.048 -0.045 0.000 1.330 48 H CB -0.322 29.430 29.762 -0.016 0.000 1.388 48 H HN 0.448 nan 8.280 nan 0.000 0.526 49 K N 0.417 120.687 120.400 -0.216 0.000 2.155 49 K HA -0.008 4.310 4.320 -0.003 0.000 0.203 49 K C 2.036 178.584 176.600 -0.086 0.000 1.052 49 K CA 0.974 57.216 56.287 -0.076 0.000 0.948 49 K CB 0.174 32.586 32.500 -0.146 0.000 0.728 49 K HN 0.180 nan 8.250 nan 0.000 0.448 50 V N 1.564 121.397 119.914 -0.134 0.000 2.379 50 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 50 V C 2.073 178.042 176.094 -0.208 0.000 1.044 50 V CA 1.467 63.675 62.300 -0.153 0.000 1.036 50 V CB -0.287 31.444 31.823 -0.153 0.000 0.664 50 V HN 0.247 nan 8.190 nan 0.000 0.453 51 I N 0.397 120.864 120.570 -0.173 0.000 2.252 51 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 51 I C 2.668 178.700 176.117 -0.142 0.000 1.102 51 I CA 1.341 62.524 61.300 -0.194 0.000 1.385 51 I CB -0.614 37.287 38.000 -0.165 0.000 1.064 51 I HN 0.278 nan 8.210 nan 0.000 0.414 52 A N 1.048 123.830 122.820 -0.063 0.000 1.841 52 A HA -0.254 4.065 4.320 -0.003 0.000 0.216 52 A C 2.591 180.139 177.584 -0.059 0.000 1.199 52 A CA 2.287 54.310 52.037 -0.023 0.000 0.621 52 A CB -1.175 17.844 19.000 0.032 0.000 0.835 52 A HN 0.419 nan 8.150 nan 0.000 0.445 53 A N -0.200 122.573 122.820 -0.078 0.000 1.873 53 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 53 A C 2.161 179.641 177.584 -0.173 0.000 1.193 53 A CA 1.886 53.887 52.037 -0.061 0.000 0.629 53 A CB -0.805 18.188 19.000 -0.011 0.000 0.826 53 A HN 0.541 nan 8.150 nan 0.000 0.447 54 I N -0.761 119.515 120.570 -0.490 0.000 2.208 54 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 54 I C 2.596 178.574 176.117 -0.232 0.000 1.097 54 I CA 1.853 62.742 61.300 -0.685 0.000 1.363 54 I CB -0.349 37.192 38.000 -0.765 0.000 1.051 54 I HN 0.567 nan 8.210 nan 0.000 0.413 55 E N 0.642 120.751 120.200 -0.152 0.000 2.023 55 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 55 E C 2.115 178.710 176.600 -0.008 0.000 1.003 55 E CA 2.243 58.609 56.400 -0.057 0.000 0.809 55 E CB -0.032 29.653 29.700 -0.025 0.000 0.755 55 E HN 0.384 nan 8.360 nan 0.000 0.449 56 T N 0.799 115.354 114.554 0.001 0.000 2.624 56 T HA -0.233 4.115 4.350 -0.003 0.000 0.268 56 T C 1.860 176.598 174.700 0.063 0.000 1.041 56 T CA 1.835 63.955 62.100 0.034 0.000 1.159 56 T CB -0.453 68.438 68.868 0.038 0.000 0.863 56 T HN 0.381 nan 8.240 nan 0.000 0.434 57 A N 0.890 123.772 122.820 0.103 0.000 2.015 57 A HA -0.043 4.276 4.320 -0.003 0.000 0.219 57 A C 2.537 180.201 177.584 0.133 0.000 1.163 57 A CA 1.726 53.858 52.037 0.159 0.000 0.646 57 A CB -0.561 18.638 19.000 0.332 0.000 0.806 57 A HN 0.452 nan 8.150 nan 0.000 0.448 58 S N -0.619 115.143 115.700 0.104 0.000 2.436 58 S HA -0.029 4.439 4.470 -0.003 0.000 0.228 58 S C 1.823 176.460 174.600 0.062 0.000 1.014 58 S CA 1.167 59.418 58.200 0.085 0.000 0.950 58 S CB -0.025 63.208 63.200 0.055 0.000 0.784 58 S HN 0.637 nan 8.310 nan 0.000 0.504 59 K N 1.413 121.844 120.400 0.052 0.000 2.128 59 K HA 0.060 4.378 4.320 -0.003 0.000 0.202 59 K C 2.714 179.342 176.600 0.046 0.000 1.050 59 K CA 1.058 57.371 56.287 0.044 0.000 0.966 59 K CB -0.212 32.309 32.500 0.036 0.000 0.759 59 K HN 0.281 nan 8.250 nan 0.000 0.454 60 K N 1.331 121.761 120.400 0.051 0.000 2.026 60 K HA -0.137 4.182 4.320 -0.003 0.000 0.208 60 K C 1.955 178.583 176.600 0.047 0.000 1.048 60 K CA 2.151 58.466 56.287 0.047 0.000 0.929 60 K CB -1.269 31.261 32.500 0.050 0.000 0.713 60 K HN 0.349 nan 8.250 nan 0.000 0.439 61 S N -1.320 114.414 115.700 0.057 0.000 2.515 61 S HA 0.269 4.738 4.470 -0.003 0.000 0.231 61 S C 1.764 176.396 174.600 0.054 0.000 0.987 61 S CA 0.962 59.196 58.200 0.056 0.000 0.936 61 S CB -0.460 62.781 63.200 0.068 0.000 0.766 61 S HN 1.820 nan 8.310 nan 0.000 0.528 62 G N 0.254 109.085 108.800 0.052 0.000 2.160 62 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 62 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 62 G C 0.516 175.449 174.900 0.056 0.000 1.022 62 G CA 0.199 45.328 45.100 0.048 0.000 0.741 62 G HN 0.592 nan 8.290 nan 0.000 0.508 63 V N 0.102 120.055 119.914 0.065 0.000 2.548 63 V HA 0.188 4.306 4.120 -0.003 0.000 0.249 63 V C 1.573 177.705 176.094 0.065 0.000 1.055 63 V CA 2.094 64.441 62.300 0.077 0.000 1.065 63 V CB -0.378 31.499 31.823 0.091 0.000 0.681 63 V HN 0.852 nan 8.190 nan 0.000 0.462 64 I N -3.059 117.541 120.570 0.050 0.000 2.828 64 I HA 0.516 4.685 4.170 -0.003 0.000 0.302 64 I C -0.535 175.601 176.117 0.031 0.000 1.101 64 I CA -1.013 60.309 61.300 0.036 0.000 1.031 64 I CB 1.863 39.877 38.000 0.024 0.000 1.231 64 I HN -0.094 nan 8.210 nan 0.000 0.427 65 Q N 2.347 122.163 119.800 0.026 0.000 2.330 65 Q HA 0.165 4.503 4.340 -0.003 0.000 0.279 65 Q C 0.706 176.723 176.000 0.028 0.000 1.024 65 Q CA -0.127 55.692 55.803 0.026 0.000 0.900 65 Q CB 1.244 29.996 28.738 0.024 0.000 1.221 65 Q HN 0.772 nan 8.270 nan 0.000 0.396 66 S N 1.595 117.313 115.700 0.030 0.000 2.461 66 S HA -0.055 4.413 4.470 -0.003 0.000 0.228 66 S C 0.070 174.691 174.600 0.035 0.000 1.005 66 S CA 0.763 58.982 58.200 0.032 0.000 0.942 66 S CB 0.183 63.401 63.200 0.029 0.000 0.776 66 S HN 0.461 nan 8.310 nan 0.000 0.514 67 E N 0.214 120.434 120.200 0.033 0.000 2.242 67 E HA 0.618 4.967 4.350 -0.003 0.000 0.275 67 E C 0.596 177.224 176.600 0.047 0.000 1.002 67 E CA 0.475 56.897 56.400 0.037 0.000 0.841 67 E CB 1.189 30.906 29.700 0.028 0.000 1.109 67 E HN 0.249 nan 8.360 nan 0.000 0.394 68 G N 0.737 109.574 108.800 0.061 0.000 2.660 68 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.247 68 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.247 68 G C -0.525 174.466 174.900 0.153 0.000 1.328 68 G CA 0.074 45.226 45.100 0.087 0.000 0.884 68 G HN 0.521 nan 8.290 nan 0.000 0.531 69 Y N -0.076 120.228 120.300 0.006 0.000 2.723 69 Y HA 0.311 4.860 4.550 -0.002 0.000 0.272 69 Y C 2.777 178.704 175.900 0.045 0.000 1.142 69 Y CA 1.418 59.527 58.100 0.014 0.000 1.217 69 Y CB -0.267 38.185 38.460 -0.014 0.000 1.391 69 Y HN 0.695 nan 8.280 nan 0.000 0.479 70 R N 1.026 121.553 120.500 0.044 0.000 2.165 70 R HA -0.271 4.067 4.340 -0.003 0.000 0.254 70 R C 1.548 177.821 176.300 -0.045 0.000 1.153 70 R CA 2.666 58.753 56.100 -0.021 0.000 0.971 70 R CB -0.213 30.102 30.300 0.025 0.000 0.878 70 R HN 0.542 nan 8.270 nan 0.000 0.449 71 E N -0.936 119.241 120.200 -0.038 0.000 2.170 71 E HA -0.020 4.328 4.350 -0.003 0.000 0.191 71 E C 1.964 178.524 176.600 -0.066 0.000 0.981 71 E CA 0.752 57.130 56.400 -0.037 0.000 0.830 71 E CB 0.206 29.901 29.700 -0.009 0.000 0.775 71 E HN 0.270 nan 8.360 nan 0.000 0.470 72 S N -0.023 115.621 115.700 -0.093 0.000 2.442 72 S HA -0.162 4.306 4.470 -0.003 0.000 0.236 72 S C 1.684 176.178 174.600 -0.177 0.000 1.007 72 S CA 0.740 58.879 58.200 -0.103 0.000 0.965 72 S CB -0.245 62.911 63.200 -0.072 0.000 0.773 72 S HN 0.396 nan 8.310 nan 0.000 0.504 73 H N 0.801 119.612 119.070 -0.431 0.000 2.403 73 H HA 0.144 4.698 4.556 -0.002 0.000 0.298 73 H C 2.159 177.433 175.328 -0.090 0.000 1.059 73 H CA 1.184 56.983 56.048 -0.415 0.000 1.363 73 H CB -0.134 29.247 29.762 -0.635 0.000 1.410 73 H HN 0.398 nan 8.280 nan 0.000 0.528 74 A N 1.212 123.931 122.820 -0.168 0.000 1.930 74 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 74 A C 2.442 179.951 177.584 -0.124 0.000 1.175 74 A CA 1.143 53.065 52.037 -0.191 0.000 0.627 74 A CB -0.650 18.258 19.000 -0.154 0.000 0.815 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 L N -1.853 119.319 121.223 -0.085 0.000 2.044 75 L HA -0.060 4.279 4.340 -0.003 0.000 0.205 75 L C 2.288 179.106 176.870 -0.085 0.000 1.075 75 L CA 2.110 56.913 54.840 -0.061 0.000 0.747 75 L CB -0.874 41.160 42.059 -0.042 0.000 0.903 75 L HN 0.506 nan 8.230 nan 0.000 0.435 76 Y N -0.457 119.708 120.300 -0.226 0.000 2.151 76 Y HA -0.340 4.209 4.550 -0.002 0.000 0.284 76 Y C 2.668 178.360 175.900 -0.345 0.000 1.166 76 Y CA 2.334 60.261 58.100 -0.290 0.000 1.163 76 Y CB -0.273 37.973 38.460 -0.357 0.000 0.974 76 Y HN 0.372 nan 8.280 nan 0.000 0.511 77 H N -0.967 118.072 119.070 -0.052 0.000 2.403 77 H HA 0.031 4.585 4.556 -0.003 0.000 0.298 77 H C 2.333 177.598 175.328 -0.104 0.000 1.059 77 H CA 1.030 57.028 56.048 -0.082 0.000 1.363 77 H CB -0.511 29.168 29.762 -0.139 0.000 1.410 77 H HN 0.502 nan 8.280 nan 0.000 0.528 78 A N 0.590 123.408 122.820 -0.004 0.000 1.877 78 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 78 A C 2.625 180.166 177.584 -0.071 0.000 1.186 78 A CA 2.148 54.179 52.037 -0.009 0.000 0.620 78 A CB -0.969 18.028 19.000 -0.005 0.000 0.822 78 A HN 0.355 nan 8.150 nan 0.000 0.443 79 T N 0.283 114.742 114.554 -0.159 0.000 2.635 79 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 79 T C 2.022 176.581 174.700 -0.234 0.000 1.040 79 T CA 1.852 63.815 62.100 -0.229 0.000 1.156 79 T CB -0.313 68.353 68.868 -0.337 0.000 0.863 79 T HN 0.301 nan 8.240 nan 0.000 0.430 80 M N 1.290 120.711 119.600 -0.299 0.000 2.073 80 M HA -0.097 4.381 4.480 -0.003 0.000 0.258 80 M C 2.220 178.492 176.300 -0.046 0.000 1.070 80 M CA 1.604 56.767 55.300 -0.229 0.000 1.103 80 M CB -1.258 31.233 32.600 -0.183 0.000 1.321 80 M HN 0.368 nan 8.290 nan 0.000 0.405 81 E N -0.316 119.916 120.200 0.053 0.000 2.333 81 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 81 E C 1.858 178.507 176.600 0.083 0.000 1.007 81 E CA 0.939 57.427 56.400 0.147 0.000 0.845 81 E CB -0.018 29.747 29.700 0.108 0.000 0.766 81 E HN 0.505 nan 8.360 nan 0.000 0.507 82 A N 0.505 123.319 122.820 -0.011 0.000 1.984 82 A HA 0.031 4.349 4.320 -0.003 0.000 0.214 82 A C 1.993 179.540 177.584 -0.062 0.000 1.173 82 A CA 0.205 52.211 52.037 -0.053 0.000 0.673 82 A CB -0.107 18.836 19.000 -0.095 0.000 0.830 82 A HN 0.125 nan 8.150 nan 0.000 0.453 83 L N -1.257 119.907 121.223 -0.097 0.000 2.465 83 L HA -0.092 4.246 4.340 -0.003 0.000 0.224 83 L C 2.201 179.005 176.870 -0.109 0.000 1.145 83 L CA 0.773 55.534 54.840 -0.131 0.000 0.834 83 L CB -0.438 41.499 42.059 -0.204 0.000 0.944 83 L HN 0.515 nan 8.230 nan 0.000 0.451 84 H N -0.838 118.213 119.070 -0.032 0.000 2.395 84 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 84 H C 2.248 177.582 175.328 0.011 0.000 1.070 84 H CA 1.213 57.258 56.048 -0.005 0.000 1.356 84 H CB 0.071 29.836 29.762 0.006 0.000 1.401 84 H HN 0.295 nan 8.280 nan 0.000 0.524 85 G N -0.429 108.452 108.800 0.135 0.000 2.443 85 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.219 85 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.219 85 G C 1.597 176.556 174.900 0.098 0.000 1.131 85 G CA 0.971 46.138 45.100 0.111 0.000 0.775 85 G HN 0.243 nan 8.290 nan 0.000 0.547 86 V N 1.221 121.164 119.914 0.048 0.000 2.446 86 V HA -0.075 4.043 4.120 -0.003 0.000 0.244 86 V C 3.144 179.255 176.094 0.028 0.000 1.039 86 V CA 2.251 64.571 62.300 0.034 0.000 1.045 86 V CB -0.308 31.504 31.823 -0.018 0.000 0.681 86 V HN 0.586 nan 8.190 nan 0.000 0.459 87 T N -2.594 111.963 114.554 0.005 0.000 3.054 87 T HA 0.025 4.374 4.350 -0.003 0.000 0.259 87 T C 0.969 175.694 174.700 0.043 0.000 1.092 87 T CA -0.109 61.991 62.100 0.000 0.000 1.121 87 T CB -0.222 68.616 68.868 -0.049 0.000 0.912 87 T HN 0.379 nan 8.240 nan 0.000 0.489 88 R N 1.286 121.834 120.500 0.080 0.000 3.092 88 R HA -0.129 4.210 4.340 -0.003 0.000 0.245 88 R C 1.154 177.508 176.300 0.091 0.000 0.881 88 R CA 0.330 56.489 56.100 0.099 0.000 0.614 88 R CB -1.813 28.540 30.300 0.088 0.000 1.128 88 R HN 0.824 nan 8.270 nan 0.000 0.483 89 G N -0.931 107.940 108.800 0.119 0.000 3.131 89 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.198 89 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.198 89 G C -0.625 174.321 174.900 0.076 0.000 1.435 89 G CA -0.191 44.966 45.100 0.095 0.000 1.016 89 G HN 0.251 nan 8.290 nan 0.000 0.499 90 E N 0.423 120.647 120.200 0.040 0.000 2.216 90 E HA 0.454 4.803 4.350 -0.003 0.000 0.260 90 E C -0.322 176.265 176.600 -0.022 0.000 0.880 90 E CA -0.688 55.721 56.400 0.015 0.000 0.765 90 E CB 1.489 31.197 29.700 0.014 0.000 1.174 90 E HN 0.390 nan 8.360 nan 0.000 0.417 91 M N 4.470 124.036 119.600 -0.057 0.000 3.722 91 M HA 0.130 4.608 4.480 -0.003 0.000 0.183 91 M C -1.143 175.117 176.300 -0.067 0.000 1.485 91 M CA 0.438 55.674 55.300 -0.105 0.000 1.685 91 M CB -0.568 31.932 32.600 -0.166 0.000 1.198 91 M HN 0.272 nan 8.290 nan 0.000 0.494 92 L N 0.262 121.457 121.223 -0.046 0.000 2.401 92 L HA 0.488 4.827 4.340 -0.003 0.000 0.266 92 L C -0.194 176.652 176.870 -0.042 0.000 0.991 92 L CA -0.716 54.102 54.840 -0.036 0.000 0.818 92 L CB 1.992 44.041 42.059 -0.018 0.000 1.321 92 L HN 0.362 nan 8.230 nan 0.000 0.413 93 L N 0.990 122.183 121.223 -0.049 0.000 3.468 93 L HA 0.381 4.719 4.340 -0.003 0.000 0.181 93 L C 2.177 179.020 176.870 -0.045 0.000 1.344 93 L CA 0.592 55.399 54.840 -0.055 0.000 1.236 93 L CB -0.767 41.247 42.059 -0.075 0.000 1.635 93 L HN 0.801 nan 8.230 nan 0.000 0.759 94 G N 0.470 109.240 108.800 -0.050 0.000 2.507 94 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.221 94 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.221 94 G C 1.639 176.525 174.900 -0.022 0.000 1.119 94 G CA 1.428 46.505 45.100 -0.037 0.000 0.751 94 G HN 0.499 nan 8.290 nan 0.000 0.574 95 S N -0.410 115.280 115.700 -0.016 0.000 2.555 95 S HA 0.224 4.693 4.470 -0.003 0.000 0.230 95 S C 1.593 176.189 174.600 -0.007 0.000 0.978 95 S CA 0.271 58.467 58.200 -0.007 0.000 0.934 95 S CB -0.031 63.169 63.200 -0.000 0.000 0.766 95 S HN 0.258 nan 8.310 nan 0.000 0.533 96 L N 1.038 122.253 121.223 -0.012 0.000 2.965 96 L HA 0.430 4.769 4.340 -0.003 0.000 0.254 96 L C 0.200 177.062 176.870 -0.013 0.000 1.220 96 L CA -0.361 54.473 54.840 -0.009 0.000 1.023 96 L CB 0.211 42.265 42.059 -0.009 0.000 1.355 96 L HN 0.233 nan 8.230 nan 0.000 0.545 97 L N 1.458 122.672 121.223 -0.016 0.000 3.843 97 L HA -0.255 4.084 4.340 -0.003 0.000 0.411 97 L C 0.534 177.388 176.870 -0.026 0.000 1.205 97 L CA 1.192 56.021 54.840 -0.018 0.000 0.945 97 L CB -0.995 41.056 42.059 -0.012 0.000 1.929 97 L HN 0.610 nan 8.230 nan 0.000 0.934 98 R N -2.037 118.443 120.500 -0.034 0.000 2.888 98 R HA 0.908 5.247 4.340 -0.003 0.000 0.266 98 R C -0.415 175.851 176.300 -0.056 0.000 1.020 98 R CA -0.269 55.803 56.100 -0.047 0.000 0.963 98 R CB 2.118 32.389 30.300 -0.049 0.000 1.197 98 R HN 0.097 nan 8.270 nan 0.000 0.481 99 T N 0.176 114.689 114.554 -0.068 0.000 2.868 99 T HA 0.525 4.874 4.350 -0.003 0.000 0.306 99 T C -1.131 173.519 174.700 -0.083 0.000 1.224 99 T CA -0.537 61.521 62.100 -0.071 0.000 1.012 99 T CB 1.750 70.580 68.868 -0.062 0.000 1.221 99 T HN 0.644 nan 8.240 nan 0.000 0.499 100 V N 0.148 120.013 119.914 -0.081 0.000 3.019 100 V HA 1.050 5.169 4.120 -0.003 0.000 0.317 100 V C 0.115 176.164 176.094 -0.075 0.000 1.094 100 V CA -0.695 61.554 62.300 -0.085 0.000 1.000 100 V CB 1.761 33.536 31.823 -0.080 0.000 1.060 100 V HN 1.199 nan 8.190 nan 0.000 0.443 101 G N 2.391 111.140 108.800 -0.085 0.000 3.003 101 G HA2 0.637 4.595 3.960 -0.003 0.000 0.293 101 G HA3 0.637 4.595 3.960 -0.003 0.000 0.293 101 G C -1.155 173.693 174.900 -0.087 0.000 1.553 101 G CA -0.461 44.594 45.100 -0.075 0.000 1.078 101 G HN 0.729 nan 8.290 nan 0.000 0.550 102 L N 1.087 122.287 121.223 -0.038 0.000 2.322 102 L HA 0.721 5.059 4.340 -0.003 0.000 0.269 102 L C 0.252 177.150 176.870 0.046 0.000 1.012 102 L CA -1.204 53.631 54.840 -0.008 0.000 0.815 102 L CB 2.553 44.633 42.059 0.035 0.000 1.295 102 L HN 0.285 nan 8.230 nan 0.000 0.438 103 R N 1.341 121.881 120.500 0.066 0.000 2.621 103 R HA 0.620 4.958 4.340 -0.003 0.000 0.292 103 R C -1.777 174.593 176.300 0.116 0.000 0.969 103 R CA -0.547 55.573 56.100 0.033 0.000 0.887 103 R CB 2.120 32.458 30.300 0.063 0.000 1.180 103 R HN 0.517 nan 8.270 nan 0.000 0.450 104 F N 0.497 120.453 119.950 0.011 0.000 2.588 104 F HA 0.839 5.364 4.527 -0.003 0.000 0.310 104 F C -1.356 174.440 175.800 -0.006 0.000 1.082 104 F CA -1.098 56.898 58.000 -0.008 0.000 0.929 104 F CB 1.691 40.673 39.000 -0.030 0.000 1.254 104 F HN 0.487 nan 8.300 nan 0.000 0.455 105 A N 2.006 124.934 122.820 0.180 0.000 2.374 105 A HA 0.848 5.167 4.320 -0.003 0.000 0.317 105 A C -1.651 176.030 177.584 0.162 0.000 1.094 105 A CA -0.919 51.178 52.037 0.099 0.000 0.765 105 A CB 1.786 20.798 19.000 0.020 0.000 1.268 105 A HN 0.931 nan 8.150 nan 0.000 0.438 106 V N 3.052 123.051 119.914 0.142 0.000 2.398 106 V HA 0.318 4.436 4.120 -0.003 0.000 0.282 106 V C -1.044 175.112 176.094 0.103 0.000 1.014 106 V CA -0.159 62.217 62.300 0.126 0.000 0.838 106 V CB 0.880 32.796 31.823 0.155 0.000 1.018 106 V HN 0.741 nan 8.190 nan 0.000 0.432 107 L N 4.878 126.152 121.223 0.086 0.000 2.295 107 L HA 0.656 4.994 4.340 -0.003 0.000 0.285 107 L C 0.097 177.111 176.870 0.240 0.000 1.035 107 L CA 0.020 54.929 54.840 0.116 0.000 0.806 107 L CB 1.480 43.513 42.059 -0.044 0.000 1.214 107 L HN 0.618 nan 8.230 nan 0.000 0.426 108 R N 2.891 123.598 120.500 0.345 0.000 2.476 108 R HA 0.797 5.135 4.340 -0.003 0.000 0.305 108 R C -0.762 175.790 176.300 0.421 0.000 0.965 108 R CA -0.229 56.081 56.100 0.351 0.000 0.867 108 R CB 1.469 31.894 30.300 0.207 0.000 1.176 108 R HN 0.790 nan 8.270 nan 0.000 0.447 109 G N 2.098 111.123 108.800 0.375 0.000 2.313 109 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.296 109 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.296 109 G C -1.940 172.975 174.900 0.025 0.000 1.356 109 G CA -0.897 44.171 45.100 -0.054 0.000 0.833 109 G HN 0.505 nan 8.290 nan 0.000 0.552 110 N N 0.932 119.515 118.700 -0.195 0.000 2.472 110 N HA 0.507 5.246 4.740 -0.003 0.000 0.277 110 N C -1.719 173.810 175.510 0.033 0.000 1.081 110 N CA -1.921 51.177 53.050 0.080 0.000 0.973 110 N CB 2.139 40.659 38.487 0.056 0.000 1.105 110 N HN 0.226 nan 8.380 nan 0.000 0.470 111 P HA 0.166 nan 4.420 nan 0.000 0.282 111 P C -0.896 176.282 177.300 -0.202 0.000 1.373 111 P CA 0.072 63.207 63.100 0.058 0.000 1.001 111 P CB 0.291 31.947 31.700 -0.074 0.000 1.489 112 Y N 0.268 120.569 120.300 0.001 0.000 2.496 112 Y HA 0.292 4.840 4.550 -0.003 0.000 0.331 112 Y C 2.020 177.939 175.900 0.032 0.000 1.140 112 Y CA -0.584 57.525 58.100 0.015 0.000 1.166 112 Y CB 0.989 39.445 38.460 -0.005 0.000 1.249 112 Y HN -0.247 nan 8.280 nan 0.000 0.479 113 E N 0.526 120.857 120.200 0.218 0.000 2.110 113 E HA -0.090 4.259 4.350 -0.003 0.000 0.193 113 E C -0.112 176.550 176.600 0.103 0.000 0.988 113 E CA 1.267 57.768 56.400 0.168 0.000 0.804 113 E CB 0.001 29.812 29.700 0.184 0.000 0.745 113 E HN 0.520 nan 8.360 nan 0.000 0.458 114 S N 1.358 117.135 115.700 0.128 0.000 2.452 114 S HA 0.169 4.638 4.470 -0.003 0.000 0.284 114 S C 0.618 175.262 174.600 0.073 0.000 1.171 114 S CA -0.655 57.593 58.200 0.080 0.000 1.064 114 S CB 1.601 64.842 63.200 0.068 0.000 0.967 114 S HN 0.047 nan 8.310 nan 0.000 0.484 115 E N 2.075 122.297 120.200 0.037 0.000 2.401 115 E HA -0.139 4.209 4.350 -0.003 0.000 0.199 115 E C 1.932 178.551 176.600 0.033 0.000 1.023 115 E CA 0.844 57.259 56.400 0.026 0.000 0.859 115 E CB -0.248 29.453 29.700 0.000 0.000 0.780 115 E HN 0.877 nan 8.360 nan 0.000 0.523 116 A N 1.398 124.235 122.820 0.029 0.000 1.969 116 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 116 A C 1.855 179.452 177.584 0.022 0.000 1.169 116 A CA 0.873 52.919 52.037 0.016 0.000 0.635 116 A CB -0.105 18.898 19.000 0.005 0.000 0.810 116 A HN 0.032 nan 8.150 nan 0.000 0.445 117 E N -0.202 120.025 120.200 0.045 0.000 2.401 117 E HA 0.080 4.428 4.350 -0.003 0.000 0.199 117 E C 1.379 178.088 176.600 0.182 0.000 1.023 117 E CA 0.641 57.092 56.400 0.085 0.000 0.859 117 E CB -0.932 28.759 29.700 -0.014 0.000 0.780 117 E HN 0.735 nan 8.360 nan 0.000 0.523 118 G N 1.523 110.398 108.800 0.125 0.000 2.749 118 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.242 118 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.242 118 G C -0.570 174.455 174.900 0.209 0.000 1.364 118 G CA -0.069 45.088 45.100 0.094 0.000 0.888 118 G HN 0.193 nan 8.290 nan 0.000 0.566 119 D N -0.648 119.823 120.400 0.118 0.000 2.362 119 D HA 0.571 5.209 4.640 -0.003 0.000 0.242 119 D C 0.085 176.515 176.300 0.217 0.000 1.132 119 D CA 0.699 54.810 54.000 0.185 0.000 0.907 119 D CB 0.432 41.283 40.800 0.086 0.000 1.195 119 D HN 0.488 nan 8.370 nan 0.000 0.429 120 W N 0.562 121.956 121.300 0.157 0.000 3.032 120 W HA 0.611 5.269 4.660 -0.002 0.000 0.341 120 W C -0.797 175.831 176.519 0.182 0.000 1.202 120 W CA -0.837 56.622 57.345 0.190 0.000 1.132 120 W CB 1.120 30.736 29.460 0.261 0.000 1.465 120 W HN 0.109 nan 8.180 nan 0.000 0.576 121 I N 1.749 122.561 120.570 0.404 0.000 2.619 121 I HA 0.782 4.950 4.170 -0.003 0.000 0.292 121 I C -1.153 175.096 176.117 0.219 0.000 1.100 121 I CA -0.749 60.708 61.300 0.261 0.000 1.043 121 I CB 1.330 39.417 38.000 0.146 0.000 1.239 121 I HN 0.487 nan 8.210 nan 0.000 0.420 122 A N 6.652 129.571 122.820 0.164 0.000 2.350 122 A HA 0.810 5.128 4.320 -0.003 0.000 0.324 122 A C -1.540 176.078 177.584 0.056 0.000 1.118 122 A CA -0.513 51.584 52.037 0.100 0.000 0.783 122 A CB 1.815 20.853 19.000 0.064 0.000 1.236 122 A HN 0.453 nan 8.150 nan 0.000 0.457 123 V N 2.178 122.105 119.914 0.022 0.000 2.407 123 V HA 0.500 4.618 4.120 -0.003 0.000 0.291 123 V C -0.059 176.012 176.094 -0.039 0.000 1.018 123 V CA -0.300 61.998 62.300 -0.003 0.000 0.842 123 V CB 1.423 33.219 31.823 -0.045 0.000 0.996 123 V HN 0.892 nan 8.190 nan 0.000 0.426 124 S N 6.038 121.722 115.700 -0.027 0.000 2.501 124 S HA 0.840 5.308 4.470 -0.003 0.000 0.301 124 S C -0.618 173.943 174.600 -0.065 0.000 1.096 124 S CA -0.590 57.542 58.200 -0.114 0.000 1.063 124 S CB 1.501 64.639 63.200 -0.102 0.000 1.042 124 S HN 0.519 nan 8.310 nan 0.000 0.494 125 L N 2.661 123.775 121.223 -0.183 0.000 2.388 125 L HA 0.714 5.053 4.340 -0.003 0.000 0.264 125 L C -1.392 175.489 176.870 0.019 0.000 0.998 125 L CA -0.985 53.830 54.840 -0.041 0.000 0.817 125 L CB 1.649 43.674 42.059 -0.058 0.000 1.338 125 L HN 0.707 nan 8.230 nan 0.000 0.414 126 Y N 0.565 120.870 120.300 0.009 0.000 2.521 126 Y HA 0.746 5.294 4.550 -0.003 0.000 0.332 126 Y C -0.330 175.617 175.900 0.079 0.000 1.121 126 Y CA -0.046 58.117 58.100 0.105 0.000 1.037 126 Y CB 2.128 40.693 38.460 0.175 0.000 1.330 126 Y HN 0.771 nan 8.280 nan 0.000 0.452 127 G N 1.668 109.990 108.800 -0.797 0.000 2.455 127 G HA2 0.444 4.403 3.960 -0.003 0.000 0.223 127 G HA3 0.444 4.403 3.960 -0.003 0.000 0.223 127 G C -1.108 173.521 174.900 -0.452 0.000 1.226 127 G CA -0.154 44.572 45.100 -0.623 0.000 0.948 127 G HN 1.150 nan 8.290 nan 0.000 0.478 128 T N -1.839 112.565 114.554 -0.251 0.000 2.916 128 T HA 0.802 5.151 4.350 -0.003 0.000 0.292 128 T C -0.749 173.851 174.700 -0.167 0.000 1.064 128 T CA -0.613 61.377 62.100 -0.183 0.000 1.011 128 T CB 2.245 71.024 68.868 -0.149 0.000 1.152 128 T HN 1.341 nan 8.240 nan 0.000 0.510 129 I N 0.271 120.706 120.570 -0.225 0.000 2.607 129 I HA 0.682 4.851 4.170 -0.003 0.000 0.290 129 I C -0.234 175.706 176.117 -0.294 0.000 1.129 129 I CA -0.126 61.043 61.300 -0.219 0.000 1.042 129 I CB 1.433 39.321 38.000 -0.187 0.000 1.242 129 I HN 1.214 nan 8.210 nan 0.000 0.421 130 G N 4.199 112.888 108.800 -0.185 0.000 2.341 130 G HA2 0.573 4.532 3.960 -0.003 0.000 0.299 130 G HA3 0.573 4.532 3.960 -0.003 0.000 0.299 130 G C -1.303 173.544 174.900 -0.089 0.000 1.274 130 G CA -0.146 44.861 45.100 -0.154 0.000 0.853 130 G HN 0.896 nan 8.290 nan 0.000 0.493 131 A N -0.099 122.684 122.820 -0.062 0.000 2.387 131 A HA 0.593 4.911 4.320 -0.003 0.000 0.251 131 A C -0.923 176.635 177.584 -0.042 0.000 1.113 131 A CA 0.157 52.169 52.037 -0.042 0.000 0.794 131 A CB -0.221 18.762 19.000 -0.028 0.000 1.069 131 A HN 0.353 nan 8.150 nan 0.000 0.506 132 P HA -0.002 nan 4.420 nan 0.000 0.222 132 P C -0.181 177.103 177.300 -0.028 0.000 1.147 132 P CA 0.896 63.977 63.100 -0.031 0.000 0.790 132 P CB -0.043 31.643 31.700 -0.024 0.000 0.780 133 I N -0.747 119.808 120.570 -0.025 0.000 2.365 133 I HA 0.235 4.404 4.170 -0.003 0.000 0.291 133 I C 1.129 177.231 176.117 -0.025 0.000 1.004 133 I CA -1.015 60.272 61.300 -0.021 0.000 1.311 133 I CB 0.721 38.711 38.000 -0.016 0.000 1.401 133 I HN -0.218 nan 8.210 nan 0.000 0.491 134 K N 4.013 124.399 120.400 -0.023 0.000 2.440 134 K HA 0.419 4.738 4.320 -0.003 0.000 0.270 134 K C 1.194 177.782 176.600 -0.019 0.000 0.980 134 K CA 0.380 56.653 56.287 -0.024 0.000 0.953 134 K CB -0.222 32.266 32.500 -0.020 0.000 0.925 134 K HN 1.078 nan 8.250 nan 0.000 0.497 135 G N -0.216 108.572 108.800 -0.020 0.000 2.640 135 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.226 135 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.226 135 G C 0.543 175.436 174.900 -0.011 0.000 1.222 135 G CA 0.302 45.394 45.100 -0.012 0.000 0.729 135 G HN 0.980 nan 8.290 nan 0.000 0.516 136 L N 2.978 124.191 121.223 -0.016 0.000 2.400 136 L HA 0.461 4.800 4.340 -0.003 0.000 0.262 136 L C 0.742 177.591 176.870 -0.036 0.000 1.309 136 L CA 0.598 55.428 54.840 -0.015 0.000 1.186 136 L CB -0.466 41.584 42.059 -0.015 0.000 1.375 136 L HN 0.692 nan 8.230 nan 0.000 0.433 137 E N 1.218 121.398 120.200 -0.032 0.000 2.429 137 E HA 0.365 4.714 4.350 -0.003 0.000 0.277 137 E C -1.585 174.996 176.600 -0.030 0.000 1.130 137 E CA -0.830 55.511 56.400 -0.097 0.000 0.875 137 E CB 1.553 31.177 29.700 -0.126 0.000 1.443 137 E HN 0.363 nan 8.360 nan 0.000 0.444 138 H N -1.527 117.535 119.070 -0.012 0.000 2.942 138 H HA 0.567 5.122 4.556 -0.002 0.000 0.316 138 H C -0.785 174.537 175.328 -0.010 0.000 1.323 138 H CA -0.845 55.201 56.048 -0.004 0.000 1.144 138 H CB 0.453 30.220 29.762 0.008 0.000 1.866 138 H HN 0.503 nan 8.280 nan 0.000 0.545 139 E N -0.383 120.009 120.200 0.319 0.000 2.410 139 E HA 0.389 4.737 4.350 -0.003 0.000 0.255 139 E C -0.544 176.220 176.600 0.274 0.000 1.194 139 E CA -0.004 56.520 56.400 0.207 0.000 0.955 139 E CB 0.713 30.559 29.700 0.244 0.000 0.988 139 E HN 0.556 nan 8.360 nan 0.000 0.461 140 T N 0.862 115.523 114.554 0.178 0.000 3.097 140 T HA 0.470 4.819 4.350 -0.003 0.000 0.332 140 T C -2.090 172.811 174.700 0.336 0.000 1.269 140 T CA -0.601 61.624 62.100 0.208 0.000 1.076 140 T CB 0.430 69.341 68.868 0.072 0.000 1.209 140 T HN 0.340 nan 8.240 nan 0.000 0.474 141 F N 2.294 122.330 119.950 0.144 0.000 2.588 141 F HA 0.802 5.328 4.527 -0.002 0.000 0.310 141 F C -0.189 175.671 175.800 0.100 0.000 1.082 141 F CA -0.091 58.002 58.000 0.156 0.000 0.929 141 F CB 2.360 41.449 39.000 0.148 0.000 1.254 141 F HN 0.816 nan 8.300 nan 0.000 0.455 142 G N 3.144 111.626 108.800 -0.529 0.000 2.761 142 G HA2 0.545 4.504 3.960 -0.003 0.000 0.296 142 G HA3 0.545 4.504 3.960 -0.003 0.000 0.296 142 G C -2.631 172.012 174.900 -0.428 0.000 1.416 142 G CA -0.631 44.280 45.100 -0.315 0.000 1.105 142 G HN 0.612 nan 8.290 nan 0.000 0.565 143 V N 1.208 120.975 119.914 -0.245 0.000 2.483 143 V HA 0.824 4.943 4.120 -0.003 0.000 0.297 143 V C 0.546 176.615 176.094 -0.042 0.000 1.027 143 V CA -0.329 61.877 62.300 -0.157 0.000 0.855 143 V CB 1.773 33.539 31.823 -0.094 0.000 0.995 143 V HN 1.104 nan 8.190 nan 0.000 0.424 144 G N 5.123 113.907 108.800 -0.027 0.000 2.487 144 G HA2 0.765 4.724 3.960 -0.003 0.000 0.314 144 G HA3 0.765 4.724 3.960 -0.003 0.000 0.314 144 G C -0.957 173.977 174.900 0.056 0.000 1.267 144 G CA -0.436 44.675 45.100 0.019 0.000 0.937 144 G HN 0.598 nan 8.290 nan 0.000 0.481 145 I N 2.315 122.948 120.570 0.104 0.000 2.406 145 I HA 0.384 4.552 4.170 -0.003 0.000 0.290 145 I C -0.636 175.641 176.117 0.267 0.000 0.999 145 I CA -0.886 60.524 61.300 0.183 0.000 1.124 145 I CB 2.331 40.433 38.000 0.170 0.000 1.289 145 I HN 0.360 nan 8.210 nan 0.000 0.441 146 N N 3.933 122.819 118.700 0.310 0.000 2.455 146 N HA 0.384 5.123 4.740 -0.003 0.000 0.278 146 N C -1.094 174.504 175.510 0.146 0.000 1.291 146 N CA -0.634 52.534 53.050 0.197 0.000 0.780 146 N CB 1.646 40.118 38.487 -0.025 0.000 1.520 146 N HN 0.568 nan 8.380 nan 0.000 0.486 147 H N 0.287 119.141 119.070 -0.360 0.000 2.488 147 H HA 0.610 5.164 4.556 -0.003 0.000 0.347 147 H C -0.312 174.744 175.328 -0.454 0.000 1.174 147 H CA -0.258 55.178 56.048 -1.019 0.000 1.307 147 H CB 1.297 30.177 29.762 -1.470 0.000 1.517 147 H HN 0.400 nan 8.280 nan 0.000 0.554 148 I N 0.000 120.397 120.570 -0.288 0.000 2.984 148 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 148 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 148 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494