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 1fm0_1_E DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRXX XXXXXVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKREATP EGDRWVEARE SDQQAAKRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 E N 0.442 120.687 120.200 0.075 0.000 2.374 3 E HA 0.466 4.820 4.350 0.007 0.000 0.260 3 E C -0.428 176.326 176.600 0.256 0.000 1.101 3 E CA 0.193 56.705 56.400 0.187 0.000 0.907 3 E CB 0.871 30.771 29.700 0.333 0.000 1.014 3 E HN 0.283 nan 8.360 nan 0.000 0.427 4 T N 2.026 116.719 114.554 0.232 0.000 2.848 4 T HA 0.259 4.613 4.350 0.007 0.000 0.285 4 T C -0.491 174.288 174.700 0.131 0.000 0.995 4 T CA -0.731 61.489 62.100 0.200 0.000 0.970 4 T CB 1.344 70.278 68.868 0.109 0.000 0.976 4 T HN 0.246 nan 8.240 nan 0.000 0.441 5 K N 4.014 124.471 120.400 0.095 0.000 2.265 5 K HA 0.545 4.869 4.320 0.007 0.000 0.267 5 K C -1.043 175.556 176.600 -0.002 0.000 0.994 5 K CA -0.713 55.537 56.287 -0.062 0.000 0.860 5 K CB 0.523 32.861 32.500 -0.270 0.000 1.099 5 K HN 0.398 nan 8.250 nan 0.000 0.448 6 I N 5.227 125.794 120.570 -0.006 0.000 2.418 6 I HA 0.328 4.502 4.170 0.007 0.000 0.287 6 I C -0.764 175.364 176.117 0.017 0.000 1.008 6 I CA -0.933 60.380 61.300 0.022 0.000 1.104 6 I CB 1.558 39.578 38.000 0.034 0.000 1.264 6 I HN 0.322 nan 8.210 nan 0.000 0.438 7 V N 6.867 126.802 119.914 0.035 0.000 2.577 7 V HA 0.523 4.647 4.120 0.007 0.000 0.303 7 V C -0.319 175.833 176.094 0.096 0.000 1.042 7 V CA -0.680 61.647 62.300 0.045 0.000 0.872 7 V CB 2.815 34.650 31.823 0.021 0.000 0.998 7 V HN 0.422 nan 8.190 nan 0.000 0.423 8 V N 3.546 123.528 119.914 0.112 0.000 2.483 8 V HA 1.008 5.132 4.120 0.007 0.000 0.297 8 V C 0.403 176.568 176.094 0.118 0.000 1.027 8 V CA 0.185 62.580 62.300 0.159 0.000 0.855 8 V CB 1.386 33.333 31.823 0.208 0.000 0.995 8 V HN 1.155 nan 8.190 nan 0.000 0.424 9 G N 5.209 114.074 108.800 0.108 0.000 2.451 9 G HA2 0.508 4.472 3.960 0.007 0.000 0.292 9 G HA3 0.508 4.472 3.960 0.007 0.000 0.292 9 G C -2.802 172.143 174.900 0.075 0.000 1.427 9 G CA -0.348 44.801 45.100 0.081 0.000 0.792 9 G HN 0.346 nan 8.290 nan 0.000 0.498 10 P HA 0.020 nan 4.420 nan 0.000 0.227 10 P C 0.336 177.662 177.300 0.042 0.000 1.161 10 P CA 0.595 63.727 63.100 0.053 0.000 0.788 10 P CB 0.225 31.958 31.700 0.054 0.000 0.822 11 Q N 2.018 121.845 119.800 0.045 0.000 2.349 11 Q HA 0.163 4.507 4.340 0.007 0.000 0.287 11 Q C -2.016 173.993 176.000 0.015 0.000 1.044 11 Q CA -1.241 54.580 55.803 0.028 0.000 0.918 11 Q CB -1.294 27.465 28.738 0.035 0.000 1.242 11 Q HN 0.258 nan 8.270 nan 0.000 0.405 12 P HA 0.092 nan 4.420 nan 0.000 0.272 12 P C -1.123 176.130 177.300 -0.078 0.000 1.230 12 P CA -0.269 62.743 63.100 -0.147 0.000 0.788 12 P CB 0.392 31.998 31.700 -0.157 0.000 0.949 13 F N -1.822 118.087 119.950 -0.069 0.000 2.575 13 F HA 0.779 5.310 4.527 0.007 0.000 0.330 13 F C -0.216 175.507 175.800 -0.129 0.000 1.056 13 F CA -1.494 56.442 58.000 -0.106 0.000 0.964 13 F CB 1.118 40.038 39.000 -0.133 0.000 1.258 13 F HN 0.230 nan 8.300 nan 0.000 0.484 14 S N 1.027 116.807 115.700 0.134 0.000 2.707 14 S HA 0.452 4.926 4.470 0.007 0.000 0.303 14 S C 0.296 174.882 174.600 -0.023 0.000 1.132 14 S CA -0.606 57.609 58.200 0.025 0.000 1.046 14 S CB 1.249 64.439 63.200 -0.015 0.000 1.004 14 S HN 0.660 nan 8.310 nan 0.000 0.483 15 V N 5.358 125.249 119.914 -0.038 0.000 2.392 15 V HA -0.093 4.031 4.120 0.007 0.000 0.249 15 V C 2.652 178.724 176.094 -0.037 0.000 1.059 15 V CA 2.562 64.777 62.300 -0.143 0.000 1.051 15 V CB -1.138 30.677 31.823 -0.014 0.000 0.658 15 V HN 0.957 nan 8.190 nan 0.000 0.455 16 G N -0.921 107.873 108.800 -0.010 0.000 2.448 16 G HA2 -0.197 3.767 3.960 0.007 0.000 0.219 16 G HA3 -0.197 3.767 3.960 0.007 0.000 0.219 16 G C 1.469 176.397 174.900 0.047 0.000 1.127 16 G CA 0.661 45.774 45.100 0.022 0.000 0.766 16 G HN 0.580 nan 8.290 nan 0.000 0.552 17 E N -0.046 120.162 120.200 0.013 0.000 2.230 17 E HA -0.024 4.330 4.350 0.007 0.000 0.192 17 E C 2.178 178.791 176.600 0.023 0.000 0.987 17 E CA 0.412 56.822 56.400 0.016 0.000 0.841 17 E CB 0.129 29.825 29.700 -0.006 0.000 0.783 17 E HN 0.333 nan 8.360 nan 0.000 0.481 18 E N 0.114 120.299 120.200 -0.024 0.000 2.190 18 E HA -0.103 4.251 4.350 0.007 0.000 0.191 18 E C 1.708 178.394 176.600 0.144 0.000 0.978 18 E CA 0.383 56.772 56.400 -0.018 0.000 0.839 18 E CB -0.223 29.296 29.700 -0.302 0.000 0.787 18 E HN 0.309 nan 8.360 nan 0.000 0.473 19 Y N 2.252 122.582 120.300 0.049 0.000 2.145 19 Y HA -0.126 4.428 4.550 0.007 0.000 0.286 19 Y C -0.792 175.172 175.900 0.107 0.000 1.145 19 Y CA 1.809 59.974 58.100 0.107 0.000 1.148 19 Y CB -1.051 37.453 38.460 0.074 0.000 0.981 19 Y HN 0.061 nan 8.280 nan 0.000 0.507 20 P HA -0.227 nan 4.420 nan 0.000 0.216 20 P C 1.051 178.355 177.300 0.006 0.000 1.153 20 P CA 2.239 65.372 63.100 0.055 0.000 0.858 20 P CB -0.442 31.333 31.700 0.125 0.000 0.789 21 W N 0.204 121.457 121.300 -0.080 0.000 2.381 21 W HA -0.136 4.529 4.660 0.008 0.000 0.301 21 W C 2.019 178.470 176.519 -0.113 0.000 1.205 21 W CA 0.873 58.174 57.345 -0.074 0.000 1.285 21 W CB -1.005 28.431 29.460 -0.040 0.000 1.133 21 W HN -0.188 nan 8.180 nan 0.000 0.521 22 L N 1.599 122.837 121.223 0.025 0.000 2.042 22 L HA -0.069 4.275 4.340 0.007 0.000 0.210 22 L C 2.131 178.755 176.870 -0.411 0.000 1.076 22 L CA 2.716 57.443 54.840 -0.187 0.000 0.749 22 L CB -1.093 40.960 42.059 -0.010 0.000 0.893 22 L HN 0.060 nan 8.230 nan 0.000 0.432 23 A N -1.754 120.767 122.820 -0.498 0.000 2.379 23 A HA 0.058 4.382 4.320 0.007 0.000 0.236 23 A C 2.012 179.411 177.584 -0.308 0.000 1.272 23 A CA 0.343 52.101 52.037 -0.465 0.000 0.886 23 A CB -0.592 17.963 19.000 -0.742 0.000 0.962 23 A HN 0.560 nan 8.150 nan 0.000 0.504 24 E N 0.657 120.667 120.200 -0.318 0.000 2.106 24 E HA -0.093 4.261 4.350 0.007 0.000 0.192 24 E C 0.486 176.975 176.600 -0.185 0.000 0.984 24 E CA 0.356 56.622 56.400 -0.223 0.000 0.806 24 E CB 0.021 29.579 29.700 -0.236 0.000 0.750 24 E HN 0.566 nan 8.360 nan 0.000 0.458 25 R N 1.545 121.913 120.500 -0.220 0.000 2.389 25 R HA 0.026 4.370 4.340 0.007 0.000 0.295 25 R C 0.321 176.551 176.300 -0.117 0.000 1.075 25 R CA -0.330 55.673 56.100 -0.160 0.000 1.005 25 R CB 0.605 30.800 30.300 -0.175 0.000 0.987 25 R HN 0.110 nan 8.270 nan 0.000 0.452 26 D N 2.370 122.721 120.400 -0.082 0.000 2.182 26 D HA -0.187 4.457 4.640 0.007 0.000 0.201 26 D C 1.650 177.917 176.300 -0.056 0.000 0.986 26 D CA 1.378 55.342 54.000 -0.059 0.000 0.847 26 D CB 0.189 40.964 40.800 -0.042 0.000 0.942 26 D HN 0.637 nan 8.370 nan 0.000 0.467 27 E N 0.577 120.740 120.200 -0.061 0.000 2.347 27 E HA -0.119 4.235 4.350 0.007 0.000 0.196 27 E C -0.218 176.348 176.600 -0.058 0.000 1.008 27 E CA 0.551 56.921 56.400 -0.050 0.000 0.852 27 E CB -0.184 29.488 29.700 -0.046 0.000 0.783 27 E HN 0.109 nan 8.360 nan 0.000 0.505 28 D N 1.693 122.043 120.400 -0.084 0.000 2.558 28 D HA 0.175 4.819 4.640 0.007 0.000 0.221 28 D C 0.869 177.118 176.300 -0.085 0.000 1.143 28 D CA 0.055 53.997 54.000 -0.097 0.000 1.010 28 D CB 0.617 41.330 40.800 -0.146 0.000 1.068 28 D HN 0.294 nan 8.370 nan 0.000 0.511 29 G N 0.446 109.210 108.800 -0.060 0.000 2.712 29 G HA2 0.196 4.160 3.960 0.007 0.000 0.212 29 G HA3 0.196 4.160 3.960 0.007 0.000 0.212 29 G C 0.574 175.438 174.900 -0.059 0.000 1.142 29 G CA 0.013 45.083 45.100 -0.049 0.000 0.789 29 G HN 0.481 nan 8.290 nan 0.000 0.535 30 A N 0.084 122.856 122.820 -0.080 0.000 2.330 30 A HA 0.687 5.011 4.320 0.007 0.000 0.313 30 A C -1.250 176.254 177.584 -0.134 0.000 1.124 30 A CA -0.413 51.555 52.037 -0.114 0.000 0.774 30 A CB 2.067 20.985 19.000 -0.137 0.000 1.198 30 A HN 0.245 nan 8.150 nan 0.000 0.465 31 V N 3.136 122.975 119.914 -0.125 0.000 2.483 31 V HA 0.498 4.622 4.120 0.007 0.000 0.297 31 V C -0.464 175.548 176.094 -0.136 0.000 1.027 31 V CA -0.564 61.672 62.300 -0.106 0.000 0.855 31 V CB 1.470 33.283 31.823 -0.018 0.000 0.995 31 V HN 0.656 nan 8.190 nan 0.000 0.424 32 V N 4.124 123.921 119.914 -0.195 0.000 2.495 32 V HA 0.751 4.876 4.120 0.007 0.000 0.298 32 V C 0.247 176.268 176.094 -0.122 0.000 1.031 32 V CA -0.271 61.886 62.300 -0.239 0.000 0.871 32 V CB 2.352 33.917 31.823 -0.430 0.000 0.988 32 V HN 1.039 nan 8.190 nan 0.000 0.432 33 T N 1.775 116.302 114.554 -0.046 0.000 2.908 33 T HA 0.786 5.140 4.350 0.007 0.000 0.290 33 T C -1.160 173.548 174.700 0.012 0.000 1.034 33 T CA -0.595 61.459 62.100 -0.076 0.000 1.010 33 T CB 1.936 70.858 68.868 0.090 0.000 1.068 33 T HN 0.427 nan 8.240 nan 0.000 0.481 34 F N 1.398 121.216 119.950 -0.221 0.000 2.547 34 F HA 0.644 5.175 4.527 0.007 0.000 0.316 34 F C -0.870 174.898 175.800 -0.053 0.000 1.121 34 F CA -0.321 57.621 58.000 -0.097 0.000 0.911 34 F CB 2.212 41.155 39.000 -0.096 0.000 1.179 34 F HN 0.775 nan 8.300 nan 0.000 0.443 35 T N 4.406 118.482 114.554 -0.797 0.000 2.812 35 T HA 0.662 5.016 4.350 0.007 0.000 0.282 35 T C -0.188 173.983 174.700 -0.882 0.000 0.990 35 T CA -0.716 61.099 62.100 -0.475 0.000 0.960 35 T CB 1.448 70.289 68.868 -0.045 0.000 0.948 35 T HN 0.883 nan 8.240 nan 0.000 0.438 36 G N 2.314 110.890 108.800 -0.372 0.000 2.415 36 G HA2 0.678 4.643 3.960 0.007 0.000 0.327 36 G HA3 0.678 4.643 3.960 0.007 0.000 0.327 36 G C -0.914 173.970 174.900 -0.026 0.000 1.182 36 G CA -0.744 44.286 45.100 -0.117 0.000 0.924 36 G HN 0.544 nan 8.290 nan 0.000 0.470 37 K N 0.725 121.113 120.400 -0.020 0.000 2.281 37 K HA 0.549 4.873 4.320 0.007 0.000 0.242 37 K C -0.272 176.331 176.600 0.005 0.000 0.971 37 K CA -0.816 55.461 56.287 -0.017 0.000 0.834 37 K CB 2.742 35.226 32.500 -0.026 0.000 1.181 37 K HN 0.276 nan 8.250 nan 0.000 0.435 38 V N 3.586 123.500 119.914 -0.000 0.000 2.585 38 V HA 0.052 4.176 4.120 0.007 0.000 0.296 38 V C 0.559 176.666 176.094 0.023 0.000 1.035 38 V CA 0.015 62.321 62.300 0.010 0.000 1.084 38 V CB 0.124 31.951 31.823 0.006 0.000 0.953 38 V HN 0.607 nan 8.190 nan 0.000 0.483 48 N N 1.995 120.706 118.700 0.018 0.000 2.272 48 N HA 0.833 5.577 4.740 0.007 0.000 0.305 48 N C -0.131 175.143 175.510 -0.394 0.000 1.103 48 N CA -0.492 52.481 53.050 -0.128 0.000 0.791 48 N CB 2.271 40.691 38.487 -0.111 0.000 1.356 48 N HN 0.944 nan 8.380 nan 0.000 0.486 49 A N 1.670 124.007 122.820 -0.805 0.000 2.351 49 A HA 0.436 4.760 4.320 0.007 0.000 0.257 49 A C -0.405 176.843 177.584 -0.560 0.000 1.087 49 A CA -0.135 51.202 52.037 -1.168 0.000 0.798 49 A CB 0.180 18.270 19.000 -1.517 0.000 1.033 49 A HN 0.600 nan 8.150 nan 0.000 0.488 50 L N 0.970 121.922 121.223 -0.453 0.000 2.334 50 L HA 0.548 4.892 4.340 0.007 0.000 0.273 50 L C -0.161 176.602 176.870 -0.178 0.000 1.013 50 L CA -0.399 54.301 54.840 -0.233 0.000 0.816 50 L CB 2.422 44.403 42.059 -0.131 0.000 1.278 50 L HN 0.752 nan 8.230 nan 0.000 0.431 51 T N 3.616 118.110 114.554 -0.100 0.000 2.841 51 T HA 0.465 4.819 4.350 0.007 0.000 0.283 51 T C -0.627 174.122 174.700 0.080 0.000 1.000 51 T CA -0.501 61.584 62.100 -0.024 0.000 0.977 51 T CB 1.688 70.531 68.868 -0.040 0.000 0.979 51 T HN 0.172 nan 8.240 nan 0.000 0.446 52 L N 3.182 124.490 121.223 0.143 0.000 2.283 52 L HA 0.421 4.765 4.340 0.007 0.000 0.281 52 L C 0.591 177.680 176.870 0.365 0.000 1.033 52 L CA -0.318 54.677 54.840 0.258 0.000 0.848 52 L CB 0.892 43.087 42.059 0.227 0.000 1.226 52 L HN 0.780 nan 8.230 nan 0.000 0.429 53 E N 3.691 124.180 120.200 0.482 0.000 2.366 53 E HA 0.310 4.664 4.350 0.007 0.000 0.266 53 E C -0.853 176.166 176.600 0.698 0.000 1.051 53 E CA -0.119 56.621 56.400 0.567 0.000 0.884 53 E CB 0.804 30.869 29.700 0.609 0.000 1.006 53 E HN 0.723 nan 8.360 nan 0.000 0.417 54 H N 0.676 119.991 119.070 0.409 0.000 2.990 54 H HA 0.263 4.822 4.556 0.006 0.000 0.336 54 H C -1.835 173.673 175.328 0.299 0.000 1.306 54 H CA -1.088 55.096 56.048 0.227 0.000 1.118 54 H CB 0.563 30.313 29.762 -0.019 0.000 1.856 54 H HN 0.426 nan 8.280 nan 0.000 0.538 55 Y N 3.236 123.474 120.300 -0.103 0.000 2.700 55 Y HA 0.352 4.906 4.550 0.007 0.000 0.333 55 Y C -2.187 173.554 175.900 -0.265 0.000 1.036 55 Y CA -3.596 54.420 58.100 -0.140 0.000 1.287 55 Y CB 0.684 39.150 38.460 0.011 0.000 1.132 55 Y HN 0.588 nan 8.280 nan 0.000 0.510 56 P HA -0.106 nan 4.420 nan 0.000 0.216 56 P C 1.496 178.753 177.300 -0.073 0.000 1.150 56 P CA 2.112 65.140 63.100 -0.120 0.000 0.837 56 P CB 0.224 31.872 31.700 -0.087 0.000 0.786 57 G N -1.646 107.107 108.800 -0.080 0.000 2.679 57 G HA2 -0.134 3.830 3.960 0.007 0.000 0.212 57 G HA3 -0.134 3.830 3.960 0.007 0.000 0.212 57 G C 1.296 175.982 174.900 -0.356 0.000 1.137 57 G CA 0.412 45.416 45.100 -0.159 0.000 0.787 57 G HN 0.282 nan 8.290 nan 0.000 0.534 58 M N 0.232 119.473 119.600 -0.597 0.000 2.329 58 M HA 0.075 4.559 4.480 0.007 0.000 0.281 58 M C 2.524 178.614 176.300 -0.349 0.000 1.088 58 M CA 1.112 56.062 55.300 -0.583 0.000 1.108 58 M CB 0.274 32.248 32.600 -1.044 0.000 1.657 58 M HN 0.190 nan 8.290 nan 0.000 0.579 59 T N -1.083 113.288 114.554 -0.306 0.000 2.684 59 T HA -0.136 4.218 4.350 0.007 0.000 0.267 59 T C 1.414 176.057 174.700 -0.096 0.000 1.036 59 T CA 1.795 63.730 62.100 -0.275 0.000 1.148 59 T CB -0.633 68.014 68.868 -0.369 0.000 0.863 59 T HN 0.496 nan 8.240 nan 0.000 0.436 60 E N 1.106 121.279 120.200 -0.043 0.000 2.072 60 E HA -0.106 4.249 4.350 0.007 0.000 0.191 60 E C 2.333 178.920 176.600 -0.021 0.000 0.985 60 E CA 0.963 57.363 56.400 0.000 0.000 0.801 60 E CB -0.156 29.552 29.700 0.013 0.000 0.750 60 E HN 0.569 nan 8.360 nan 0.000 0.452 61 K N 0.833 121.196 120.400 -0.061 0.000 2.057 61 K HA -0.138 4.186 4.320 0.007 0.000 0.207 61 K C 2.139 178.712 176.600 -0.045 0.000 1.049 61 K CA 1.137 57.391 56.287 -0.056 0.000 0.931 61 K CB -0.077 32.371 32.500 -0.087 0.000 0.714 61 K HN 0.061 nan 8.250 nan 0.000 0.440 62 A N 1.284 124.061 122.820 -0.072 0.000 1.902 62 A HA -0.120 4.204 4.320 0.007 0.000 0.217 62 A C 2.102 179.686 177.584 -0.001 0.000 1.181 62 A CA 1.269 53.276 52.037 -0.050 0.000 0.623 62 A CB -0.595 18.348 19.000 -0.095 0.000 0.818 62 A HN 0.309 nan 8.150 nan 0.000 0.443 63 L N -0.815 120.417 121.223 0.015 0.000 2.046 63 L HA -0.192 4.152 4.340 0.007 0.000 0.208 63 L C 3.090 179.988 176.870 0.046 0.000 1.077 63 L CA 1.071 55.939 54.840 0.048 0.000 0.747 63 L CB -0.598 41.507 42.059 0.076 0.000 0.896 63 L HN 0.437 nan 8.230 nan 0.000 0.432 64 A N -0.191 122.650 122.820 0.035 0.000 1.933 64 A HA -0.200 4.124 4.320 0.007 0.000 0.218 64 A C 2.182 179.796 177.584 0.049 0.000 1.175 64 A CA 1.513 53.573 52.037 0.039 0.000 0.628 64 A CB -0.375 18.640 19.000 0.025 0.000 0.814 64 A HN 0.449 nan 8.150 nan 0.000 0.444 65 E N -0.406 119.821 120.200 0.045 0.000 2.150 65 E HA -0.114 4.241 4.350 0.007 0.000 0.193 65 E C 1.868 178.534 176.600 0.110 0.000 0.985 65 E CA 1.013 57.451 56.400 0.063 0.000 0.814 65 E CB -0.249 29.478 29.700 0.046 0.000 0.752 65 E HN 0.721 nan 8.360 nan 0.000 0.466 66 I N 0.700 121.339 120.570 0.115 0.000 2.252 66 I HA -0.232 3.942 4.170 0.007 0.000 0.245 66 I C 2.372 178.605 176.117 0.194 0.000 1.102 66 I CA 0.761 62.161 61.300 0.167 0.000 1.385 66 I CB -0.182 37.870 38.000 0.087 0.000 1.064 66 I HN -0.042 nan 8.210 nan 0.000 0.414 67 V N 0.691 120.678 119.914 0.122 0.000 2.407 67 V HA -0.276 3.848 4.120 0.007 0.000 0.248 67 V C 2.058 178.212 176.094 0.100 0.000 1.055 67 V CA 1.861 64.227 62.300 0.109 0.000 1.049 67 V CB -0.692 31.175 31.823 0.073 0.000 0.662 67 V HN 0.385 nan 8.190 nan 0.000 0.455 68 D N -0.145 120.307 120.400 0.085 0.000 2.123 68 D HA -0.210 4.434 4.640 0.007 0.000 0.196 68 D C 2.175 178.509 176.300 0.056 0.000 0.992 68 D CA 1.672 55.709 54.000 0.062 0.000 0.833 68 D CB -0.144 40.687 40.800 0.053 0.000 0.954 68 D HN 0.621 nan 8.370 nan 0.000 0.455 69 E N 0.386 120.643 120.200 0.095 0.000 2.077 69 E HA -0.153 4.201 4.350 0.007 0.000 0.193 69 E C 2.001 178.564 176.600 -0.062 0.000 0.989 69 E CA 1.058 57.493 56.400 0.058 0.000 0.800 69 E CB -0.019 29.793 29.700 0.187 0.000 0.746 69 E HN 0.165 nan 8.360 nan 0.000 0.452 70 A N 1.339 124.185 122.820 0.044 0.000 1.908 70 A HA -0.207 4.117 4.320 0.007 0.000 0.218 70 A C 2.152 179.782 177.584 0.076 0.000 1.181 70 A CA 1.617 53.676 52.037 0.037 0.000 0.627 70 A CB -0.534 18.582 19.000 0.192 0.000 0.818 70 A HN 0.212 nan 8.150 nan 0.000 0.445 71 R N -0.646 119.882 120.500 0.045 0.000 2.189 71 R HA -0.076 4.268 4.340 0.007 0.000 0.223 71 R C 1.478 177.762 176.300 -0.027 0.000 1.092 71 R CA 1.469 57.587 56.100 0.030 0.000 0.989 71 R CB -0.359 29.958 30.300 0.028 0.000 0.876 71 R HN 0.693 nan 8.270 nan 0.000 0.457 72 N N -0.042 118.611 118.700 -0.079 0.000 2.424 72 N HA -0.006 4.738 4.740 0.007 0.000 0.178 72 N C 1.399 176.763 175.510 -0.243 0.000 1.060 72 N CA 0.322 53.297 53.050 -0.125 0.000 0.901 72 N CB 0.264 38.689 38.487 -0.103 0.000 0.979 72 N HN 0.103 nan 8.380 nan 0.000 0.451 73 R N -0.920 119.340 120.500 -0.400 0.000 2.189 73 R HA 0.138 4.482 4.340 0.007 0.000 0.203 73 R C -0.131 175.624 176.300 -0.908 0.000 1.012 73 R CA 0.607 56.215 56.100 -0.819 0.000 1.015 73 R CB 0.422 29.843 30.300 -1.466 0.000 0.938 73 R HN 0.131 nan 8.270 nan 0.000 0.472 74 W N 0.807 122.016 121.300 -0.151 0.000 3.033 74 W HA 0.327 4.991 4.660 0.007 0.000 0.336 74 W C -2.578 173.893 176.519 -0.079 0.000 1.173 74 W CA -2.491 54.791 57.345 -0.104 0.000 1.185 74 W CB 1.098 30.492 29.460 -0.110 0.000 1.425 74 W HN -0.282 nan 8.180 nan 0.000 0.536 75 P HA 0.269 nan 4.420 nan 0.000 0.266 75 P C -0.487 176.855 177.300 0.070 0.000 1.586 75 P CA 0.266 63.413 63.100 0.078 0.000 1.088 75 P CB 0.265 31.996 31.700 0.053 0.000 1.584 76 L N 1.919 123.174 121.223 0.053 0.000 2.344 76 L HA 0.661 5.005 4.340 0.007 0.000 0.272 76 L C 1.455 178.317 176.870 -0.014 0.000 1.035 76 L CA -0.612 54.238 54.840 0.016 0.000 0.807 76 L CB 1.624 43.696 42.059 0.022 0.000 1.237 76 L HN 0.294 nan 8.230 nan 0.000 0.442 77 G N 1.240 110.012 108.800 -0.047 0.000 3.137 77 G HA2 0.303 4.267 3.960 0.007 0.000 0.163 77 G HA3 0.303 4.267 3.960 0.007 0.000 0.163 77 G C -0.031 174.815 174.900 -0.089 0.000 1.602 77 G CA -0.670 44.384 45.100 -0.077 0.000 1.067 77 G HN 0.494 nan 8.290 nan 0.000 0.568 78 R N -1.014 119.385 120.500 -0.167 0.000 2.623 78 R HA 0.404 4.748 4.340 0.007 0.000 0.271 78 R C -0.983 175.281 176.300 -0.059 0.000 1.043 78 R CA 0.028 56.015 56.100 -0.189 0.000 1.083 78 R CB 0.985 30.948 30.300 -0.562 0.000 0.974 78 R HN 0.126 nan 8.270 nan 0.000 0.436 79 V N 1.725 121.687 119.914 0.080 0.000 2.841 79 V HA 0.336 4.460 4.120 0.007 0.000 0.310 79 V C -0.431 175.791 176.094 0.214 0.000 1.090 79 V CA -0.720 61.637 62.300 0.095 0.000 0.930 79 V CB 2.552 34.406 31.823 0.052 0.000 1.014 79 V HN 0.788 nan 8.190 nan 0.000 0.425 80 T N 3.286 117.940 114.554 0.167 0.000 2.848 80 T HA 0.687 5.041 4.350 0.007 0.000 0.285 80 T C -0.911 173.833 174.700 0.074 0.000 0.995 80 T CA -0.451 61.758 62.100 0.181 0.000 0.970 80 T CB 1.735 70.800 68.868 0.328 0.000 0.976 80 T HN 0.395 nan 8.240 nan 0.000 0.441 81 V N 4.736 124.689 119.914 0.064 0.000 2.525 81 V HA 0.584 4.708 4.120 0.007 0.000 0.299 81 V C -0.660 175.464 176.094 0.050 0.000 1.034 81 V CA -0.771 61.549 62.300 0.034 0.000 0.863 81 V CB 1.561 33.403 31.823 0.031 0.000 0.999 81 V HN 0.801 nan 8.190 nan 0.000 0.423 82 I N 4.433 125.015 120.570 0.021 0.000 2.498 82 I HA 0.554 4.728 4.170 0.007 0.000 0.290 82 I C -0.854 175.276 176.117 0.021 0.000 1.032 82 I CA -0.534 60.756 61.300 -0.018 0.000 1.073 82 I CB 2.019 39.890 38.000 -0.216 0.000 1.251 82 I HN 0.603 nan 8.210 nan 0.000 0.426 83 H N 6.326 125.397 119.070 0.001 0.000 2.782 83 H HA 0.518 5.078 4.556 0.006 0.000 0.347 83 H C -0.956 174.349 175.328 -0.039 0.000 1.038 83 H CA -0.659 55.341 56.048 -0.080 0.000 1.255 83 H CB 2.041 31.627 29.762 -0.292 0.000 1.623 83 H HN 0.585 nan 8.280 nan 0.000 0.525 84 R N 3.223 123.755 120.500 0.055 0.000 2.543 84 R HA 0.472 4.816 4.340 0.007 0.000 0.268 84 R C 0.356 176.728 176.300 0.120 0.000 1.067 84 R CA -0.558 55.601 56.100 0.099 0.000 1.142 84 R CB 1.202 31.530 30.300 0.046 0.000 1.110 84 R HN 0.585 nan 8.270 nan 0.000 0.549 85 I N -3.162 117.451 120.570 0.071 0.000 3.294 85 I HA 0.833 5.007 4.170 0.007 0.000 0.311 85 I C 0.296 176.451 176.117 0.063 0.000 1.111 85 I CA -0.749 60.581 61.300 0.050 0.000 0.976 85 I CB 2.036 39.973 38.000 -0.106 0.000 1.260 85 I HN 0.733 nan 8.210 nan 0.000 0.474 86 G N 1.710 110.562 108.800 0.088 0.000 2.587 86 G HA2 -0.179 3.785 3.960 0.007 0.000 0.212 86 G HA3 -0.179 3.785 3.960 0.007 0.000 0.212 86 G C -0.779 174.151 174.900 0.051 0.000 1.327 86 G CA 0.109 45.256 45.100 0.078 0.000 0.898 86 G HN 1.149 nan 8.290 nan 0.000 0.551 87 E N -0.224 119.998 120.200 0.038 0.000 2.259 87 E HA 0.602 4.956 4.350 0.007 0.000 0.281 87 E C -0.078 176.526 176.600 0.007 0.000 1.027 87 E CA -0.477 55.917 56.400 -0.010 0.000 0.838 87 E CB 0.360 30.067 29.700 0.011 0.000 1.066 87 E HN 0.524 nan 8.360 nan 0.000 0.401 88 L N 3.841 125.012 121.223 -0.087 0.000 2.376 88 L HA 0.586 4.930 4.340 0.007 0.000 0.258 88 L C -1.183 175.584 176.870 -0.171 0.000 1.013 88 L CA -1.020 53.811 54.840 -0.016 0.000 0.822 88 L CB 1.572 43.622 42.059 -0.015 0.000 1.388 88 L HN 0.624 nan 8.230 nan 0.000 0.413 89 W N 0.245 121.529 121.300 -0.027 0.000 2.781 89 W HA 0.512 5.174 4.660 0.003 0.000 0.345 89 W C -2.320 174.183 176.519 -0.027 0.000 1.085 89 W CA -1.762 55.569 57.345 -0.024 0.000 1.198 89 W CB 0.908 30.352 29.460 -0.026 0.000 1.423 89 W HN 0.081 nan 8.180 nan 0.000 0.532 90 P HA 0.073 nan 4.420 nan 0.000 0.261 90 P C 0.778 178.136 177.300 0.097 0.000 1.173 90 P CA 2.315 65.483 63.100 0.113 0.000 0.760 90 P CB 0.313 32.078 31.700 0.108 0.000 0.783 91 G N 2.202 111.031 108.800 0.048 0.000 2.258 91 G HA2 -0.186 3.778 3.960 0.007 0.000 0.233 91 G HA3 -0.186 3.778 3.960 0.007 0.000 0.233 91 G C -0.052 174.844 174.900 -0.007 0.000 1.006 91 G CA -0.328 44.783 45.100 0.018 0.000 0.620 91 G HN 0.500 nan 8.290 nan 0.000 0.511 92 D N 1.782 122.187 120.400 0.009 0.000 2.382 92 D HA 0.427 5.071 4.640 0.007 0.000 0.245 92 D C 0.621 176.871 176.300 -0.084 0.000 1.120 92 D CA 0.173 54.150 54.000 -0.039 0.000 0.890 92 D CB 0.667 41.467 40.800 0.001 0.000 1.201 92 D HN 0.521 nan 8.370 nan 0.000 0.433 93 E N 1.266 121.359 120.200 -0.177 0.000 2.223 93 E HA 0.147 4.501 4.350 0.007 0.000 0.282 93 E C 0.702 177.201 176.600 -0.169 0.000 1.046 93 E CA -0.148 56.136 56.400 -0.193 0.000 0.857 93 E CB 1.594 31.077 29.700 -0.362 0.000 1.055 93 E HN 0.443 nan 8.360 nan 0.000 0.409 94 I N 3.310 123.860 120.570 -0.033 0.000 3.339 94 I HA 0.092 4.266 4.170 0.007 0.000 0.285 94 I C -0.166 175.895 176.117 -0.093 0.000 1.201 94 I CA 0.280 61.525 61.300 -0.092 0.000 1.434 94 I CB 1.076 38.971 38.000 -0.175 0.000 1.152 94 I HN 0.274 nan 8.210 nan 0.000 0.443 95 V N 0.668 120.614 119.914 0.053 0.000 2.888 95 V HA 0.460 4.584 4.120 0.007 0.000 0.309 95 V C -1.912 174.256 176.094 0.123 0.000 1.114 95 V CA -0.680 61.606 62.300 -0.023 0.000 0.940 95 V CB 2.246 33.988 31.823 -0.135 0.000 1.021 95 V HN 0.120 nan 8.190 nan 0.000 0.426 96 F N 5.798 125.592 119.950 -0.259 0.000 2.547 96 F HA 0.818 5.349 4.527 0.007 0.000 0.316 96 F C -1.179 174.549 175.800 -0.120 0.000 1.121 96 F CA -0.505 57.319 58.000 -0.293 0.000 0.911 96 F CB 2.074 40.605 39.000 -0.782 0.000 1.179 96 F HN 0.342 nan 8.300 nan 0.000 0.443 97 V N 4.966 124.491 119.914 -0.649 0.000 2.483 97 V HA 0.775 4.900 4.120 0.007 0.000 0.297 97 V C -0.105 175.499 176.094 -0.817 0.000 1.027 97 V CA -0.590 61.398 62.300 -0.520 0.000 0.855 97 V CB 1.535 33.247 31.823 -0.185 0.000 0.995 97 V HN 1.014 nan 8.190 nan 0.000 0.424 98 G N 3.436 111.867 108.800 -0.616 0.000 2.609 98 G HA2 0.695 4.659 3.960 0.007 0.000 0.308 98 G HA3 0.695 4.659 3.960 0.007 0.000 0.308 98 G C -1.386 173.420 174.900 -0.157 0.000 1.369 98 G CA -0.481 44.398 45.100 -0.369 0.000 0.958 98 G HN 0.566 nan 8.290 nan 0.000 0.499 99 V N 1.162 120.985 119.914 -0.152 0.000 2.876 99 V HA 0.832 4.956 4.120 0.007 0.000 0.312 99 V C 0.111 176.119 176.094 -0.143 0.000 1.085 99 V CA -0.756 61.463 62.300 -0.135 0.000 0.945 99 V CB 2.208 33.927 31.823 -0.173 0.000 1.017 99 V HN 1.106 nan 8.190 nan 0.000 0.428 100 T N -0.219 114.258 114.554 -0.128 0.000 2.906 100 T HA 0.930 5.284 4.350 0.007 0.000 0.295 100 T C -0.453 174.185 174.700 -0.104 0.000 1.061 100 T CA -0.262 61.760 62.100 -0.132 0.000 1.000 100 T CB 2.016 70.796 68.868 -0.146 0.000 1.103 100 T HN 1.306 nan 8.240 nan 0.000 0.486 101 S N 0.249 115.895 115.700 -0.090 0.000 2.661 101 S HA 0.709 5.183 4.470 0.007 0.000 0.268 101 S C 1.109 175.693 174.600 -0.026 0.000 1.162 101 S CA -0.451 57.723 58.200 -0.044 0.000 0.817 101 S CB 0.807 63.992 63.200 -0.025 0.000 1.141 101 S HN 1.376 nan 8.310 nan 0.000 0.477 102 A N -0.013 122.817 122.820 0.016 0.000 2.014 102 A HA 0.182 4.507 4.320 0.007 0.000 0.218 102 A C 0.970 178.605 177.584 0.086 0.000 1.163 102 A CA 1.093 53.152 52.037 0.036 0.000 0.652 102 A CB -0.686 18.342 19.000 0.047 0.000 0.808 102 A HN 0.848 nan 8.150 nan 0.000 0.449 103 H N -1.156 117.908 119.070 -0.010 0.000 2.768 103 H HA 0.339 4.899 4.556 0.007 0.000 0.371 103 H C 1.026 176.352 175.328 -0.004 0.000 1.151 103 H CA -0.207 55.844 56.048 0.006 0.000 1.165 103 H CB 1.363 31.143 29.762 0.031 0.000 1.722 103 H HN 0.314 nan 8.280 nan 0.000 0.543 104 R N 1.175 121.456 120.500 -0.365 0.000 2.120 104 R HA -0.126 4.218 4.340 0.007 0.000 0.234 104 R C 1.454 177.827 176.300 0.122 0.000 1.123 104 R CA 1.892 57.902 56.100 -0.150 0.000 0.975 104 R CB -0.362 29.878 30.300 -0.099 0.000 0.866 104 R HN 0.457 nan 8.270 nan 0.000 0.446 105 S N 0.940 116.835 115.700 0.324 0.000 2.368 105 S HA -0.116 4.358 4.470 0.007 0.000 0.225 105 S C 2.084 176.787 174.600 0.171 0.000 1.030 105 S CA 1.424 59.822 58.200 0.330 0.000 0.999 105 S CB -0.373 63.048 63.200 0.368 0.000 0.844 105 S HN 0.392 nan 8.310 nan 0.000 0.459 106 S N 2.273 118.050 115.700 0.128 0.000 2.383 106 S HA 0.189 4.663 4.470 0.007 0.000 0.227 106 S C 2.340 176.743 174.600 -0.327 0.000 1.026 106 S CA 0.880 59.028 58.200 -0.087 0.000 0.981 106 S CB -0.768 62.494 63.200 0.104 0.000 0.818 106 S HN 0.766 nan 8.310 nan 0.000 0.472 107 A N 0.879 123.583 122.820 -0.194 0.000 1.873 107 A HA 0.003 4.327 4.320 0.007 0.000 0.215 107 A C 1.865 179.269 177.584 -0.300 0.000 1.186 107 A CA 1.191 53.059 52.037 -0.281 0.000 0.616 107 A CB -0.910 17.912 19.000 -0.297 0.000 0.823 107 A HN 0.485 nan 8.150 nan 0.000 0.442 108 F N 0.092 119.940 119.950 -0.169 0.000 2.102 108 F HA -0.159 4.372 4.527 0.007 0.000 0.298 108 F C 2.557 178.238 175.800 -0.198 0.000 1.105 108 F CA 1.720 59.640 58.000 -0.132 0.000 1.239 108 F CB -0.191 38.777 39.000 -0.054 0.000 0.991 108 F HN 0.286 nan 8.300 nan 0.000 0.474 109 E N 0.155 120.301 120.200 -0.091 0.000 2.077 109 E HA -0.218 4.136 4.350 0.007 0.000 0.193 109 E C 2.341 178.468 176.600 -0.789 0.000 0.989 109 E CA 1.047 57.310 56.400 -0.230 0.000 0.800 109 E CB -0.334 29.296 29.700 -0.115 0.000 0.746 109 E HN 0.393 nan 8.360 nan 0.000 0.452 110 A N 1.111 123.203 122.820 -1.213 0.000 1.933 110 A HA -0.088 4.237 4.320 0.007 0.000 0.218 110 A C 2.410 179.711 177.584 -0.472 0.000 1.175 110 A CA 1.632 53.006 52.037 -1.105 0.000 0.628 110 A CB -1.098 17.414 19.000 -0.814 0.000 0.814 110 A HN 0.362 nan 8.150 nan 0.000 0.444 111 G N -0.783 107.818 108.800 -0.331 0.000 2.421 111 G HA2 -0.244 3.720 3.960 0.007 0.000 0.216 111 G HA3 -0.244 3.720 3.960 0.007 0.000 0.216 111 G C 1.608 176.390 174.900 -0.196 0.000 1.171 111 G CA 1.014 45.990 45.100 -0.206 0.000 0.775 111 G HN 0.632 nan 8.290 nan 0.000 0.543 112 Q N -0.797 118.921 119.800 -0.136 0.000 2.050 112 Q HA -0.104 4.240 4.340 0.007 0.000 0.202 112 Q C 2.240 178.161 176.000 -0.133 0.000 0.980 112 Q CA 1.402 57.183 55.803 -0.037 0.000 0.840 112 Q CB -0.317 28.558 28.738 0.228 0.000 0.898 112 Q HN 0.546 nan 8.270 nan 0.000 0.424 113 F N 1.230 120.785 119.950 -0.659 0.000 2.095 113 F HA -0.216 4.316 4.527 0.007 0.000 0.298 113 F C 1.887 177.335 175.800 -0.586 0.000 1.104 113 F CA 1.342 58.665 58.000 -1.130 0.000 1.232 113 F CB -0.159 38.008 39.000 -1.390 0.000 0.987 113 F HN -0.046 nan 8.300 nan 0.000 0.475 114 I N -0.233 120.107 120.570 -0.384 0.000 2.208 114 I HA -0.346 3.829 4.170 0.007 0.000 0.245 114 I C 2.397 178.353 176.117 -0.268 0.000 1.097 114 I CA 1.123 62.238 61.300 -0.309 0.000 1.363 114 I CB -0.458 37.467 38.000 -0.125 0.000 1.051 114 I HN 0.234 nan 8.210 nan 0.000 0.413 115 M N -0.144 119.306 119.600 -0.249 0.000 2.132 115 M HA -0.185 4.299 4.480 0.007 0.000 0.263 115 M C 1.862 178.081 176.300 -0.136 0.000 1.065 115 M CA 1.714 56.884 55.300 -0.216 0.000 1.122 115 M CB -1.161 31.205 32.600 -0.389 0.000 1.365 115 M HN 0.182 nan 8.290 nan 0.000 0.411 116 D N -0.780 119.554 120.400 -0.111 0.000 2.144 116 D HA -0.147 4.498 4.640 0.007 0.000 0.199 116 D C 2.037 178.384 176.300 0.079 0.000 0.984 116 D CA 1.292 55.320 54.000 0.045 0.000 0.834 116 D CB -0.333 40.626 40.800 0.266 0.000 0.955 116 D HN 0.451 nan 8.370 nan 0.000 0.465 117 Y N 0.588 120.677 120.300 -0.352 0.000 2.263 117 Y HA -0.056 4.499 4.550 0.007 0.000 0.292 117 Y C 2.471 178.260 175.900 -0.185 0.000 1.130 117 Y CA -0.059 57.845 58.100 -0.326 0.000 1.179 117 Y CB 0.036 38.148 38.460 -0.581 0.000 0.998 117 Y HN -0.074 nan 8.280 nan 0.000 0.532 118 L N 0.602 121.815 121.223 -0.017 0.000 2.042 118 L HA -0.270 4.074 4.340 0.007 0.000 0.210 118 L C 1.974 178.852 176.870 0.013 0.000 1.076 118 L CA 1.758 56.604 54.840 0.009 0.000 0.749 118 L CB -0.248 41.826 42.059 0.025 0.000 0.893 118 L HN 0.113 nan 8.230 nan 0.000 0.432 119 K N -1.040 119.363 120.400 0.005 0.000 2.439 119 K HA -0.064 4.260 4.320 0.007 0.000 0.197 119 K C 1.512 178.109 176.600 -0.005 0.000 1.041 119 K CA 1.474 57.768 56.287 0.013 0.000 0.970 119 K CB 0.022 32.533 32.500 0.019 0.000 0.773 119 K HN 0.603 nan 8.250 nan 0.000 0.479 120 T N -3.328 111.207 114.554 -0.033 0.000 2.975 120 T HA 0.203 4.557 4.350 0.007 0.000 0.257 120 T C 1.547 176.192 174.700 -0.092 0.000 1.003 120 T CA -0.446 61.620 62.100 -0.058 0.000 0.932 120 T CB 0.347 69.172 68.868 -0.073 0.000 1.087 120 T HN 0.043 nan 8.240 nan 0.000 0.512 121 R N 0.570 121.007 120.500 -0.104 0.000 2.507 121 R HA 0.552 4.897 4.340 0.007 0.000 0.230 121 R C 0.612 176.852 176.300 -0.099 0.000 0.897 121 R CA 0.184 56.218 56.100 -0.110 0.000 1.006 121 R CB 0.693 30.901 30.300 -0.153 0.000 1.341 121 R HN 0.313 nan 8.270 nan 0.000 0.604 122 A N 3.921 126.692 122.820 -0.081 0.000 2.362 122 A HA 0.301 4.625 4.320 0.007 0.000 0.276 122 A C -2.146 175.261 177.584 -0.296 0.000 1.153 122 A CA -1.284 50.686 52.037 -0.112 0.000 0.813 122 A CB -0.077 18.968 19.000 0.075 0.000 1.081 122 A HN -0.048 nan 8.150 nan 0.000 0.507 123 P HA 0.301 nan 4.420 nan 0.000 0.252 123 P C -1.231 175.310 177.300 -1.265 0.000 1.727 123 P CA 0.515 63.142 63.100 -0.787 0.000 1.134 123 P CB -0.636 30.909 31.700 -0.257 0.000 1.876 124 F N 1.534 120.840 119.950 -1.075 0.000 2.551 124 F HA 0.551 5.081 4.527 0.006 0.000 0.316 124 F C 0.004 175.275 175.800 -0.883 0.000 1.089 124 F CA -0.491 57.081 58.000 -0.714 0.000 0.915 124 F CB 2.154 40.896 39.000 -0.430 0.000 1.186 124 F HN 0.149 nan 8.300 nan 0.000 0.456 125 W N 2.427 123.922 121.300 0.325 0.000 2.830 125 W HA 0.398 5.062 4.660 0.006 0.000 0.335 125 W C -0.960 175.792 176.519 0.388 0.000 1.043 125 W CA -1.065 56.458 57.345 0.296 0.000 1.239 125 W CB 2.029 31.598 29.460 0.182 0.000 1.378 125 W HN 0.309 nan 8.180 nan 0.000 0.456 126 K N 3.097 123.785 120.400 0.480 0.000 2.276 126 K HA 0.384 4.708 4.320 0.007 0.000 0.283 126 K C 0.203 176.995 176.600 0.320 0.000 1.044 126 K CA -0.423 56.060 56.287 0.327 0.000 0.944 126 K CB 1.325 33.945 32.500 0.200 0.000 1.012 126 K HN 0.449 nan 8.250 nan 0.000 0.472 127 R N 1.245 121.787 120.500 0.070 0.000 2.534 127 R HA 0.334 4.678 4.340 0.007 0.000 0.301 127 R C -1.013 175.173 176.300 -0.189 0.000 0.961 127 R CA -0.933 55.030 56.100 -0.228 0.000 0.871 127 R CB 1.694 31.548 30.300 -0.745 0.000 1.170 127 R HN 0.520 nan 8.270 nan 0.000 0.446 128 E N 2.499 122.590 120.200 -0.182 0.000 2.175 128 E HA 0.403 4.757 4.350 0.007 0.000 0.278 128 E C -0.888 175.603 176.600 -0.181 0.000 0.969 128 E CA -0.894 55.411 56.400 -0.158 0.000 0.796 128 E CB 1.625 31.269 29.700 -0.094 0.000 1.104 128 E HN 0.770 nan 8.360 nan 0.000 0.395 129 A N 4.263 126.968 122.820 -0.191 0.000 2.798 129 A HA 0.232 4.556 4.320 0.007 0.000 0.316 129 A C 0.332 177.846 177.584 -0.118 0.000 1.506 129 A CA -0.423 51.517 52.037 -0.162 0.000 1.162 129 A CB -0.375 18.521 19.000 -0.174 0.000 1.138 129 A HN 0.656 nan 8.150 nan 0.000 0.532 130 T N -0.406 114.094 114.554 -0.090 0.000 2.816 130 T HA 0.441 4.795 4.350 0.007 0.000 0.282 130 T C -1.487 173.191 174.700 -0.036 0.000 0.993 130 T CA -1.353 60.715 62.100 -0.054 0.000 0.994 130 T CB 0.586 69.428 68.868 -0.043 0.000 1.025 130 T HN 0.199 nan 8.240 nan 0.000 0.529 131 P HA 0.024 nan 4.420 nan 0.000 0.219 131 P C 0.921 178.214 177.300 -0.012 0.000 1.146 131 P CA 0.873 63.968 63.100 -0.008 0.000 0.808 131 P CB 0.088 31.788 31.700 0.001 0.000 0.779 132 E N -1.191 118.999 120.200 -0.016 0.000 2.474 132 E HA 0.368 4.723 4.350 0.007 0.000 0.195 132 E C 0.692 177.278 176.600 -0.025 0.000 1.039 132 E CA 0.157 56.547 56.400 -0.015 0.000 0.881 132 E CB 0.159 29.853 29.700 -0.010 0.000 0.970 132 E HN 0.162 nan 8.360 nan 0.000 0.486 133 G N -0.213 108.564 108.800 -0.039 0.000 2.353 133 G HA2 -0.108 3.856 3.960 0.007 0.000 0.424 133 G HA3 -0.108 3.856 3.960 0.007 0.000 0.424 133 G C -1.564 173.282 174.900 -0.090 0.000 1.320 133 G CA -0.991 44.075 45.100 -0.056 0.000 0.995 133 G HN -0.039 nan 8.290 nan 0.000 0.580 134 D N 0.492 120.816 120.400 -0.127 0.000 2.382 134 D HA 0.500 5.144 4.640 0.007 0.000 0.245 134 D C 0.588 176.753 176.300 -0.225 0.000 1.120 134 D CA 0.419 54.294 54.000 -0.209 0.000 0.890 134 D CB 1.138 41.769 40.800 -0.282 0.000 1.201 134 D HN 0.491 nan 8.370 nan 0.000 0.433 135 R N 2.142 122.493 120.500 -0.249 0.000 2.574 135 R HA 0.181 4.526 4.340 0.007 0.000 0.288 135 R C -1.286 174.910 176.300 -0.174 0.000 1.004 135 R CA -0.717 55.284 56.100 -0.164 0.000 0.895 135 R CB 1.015 31.282 30.300 -0.055 0.000 1.191 135 R HN 0.414 nan 8.270 nan 0.000 0.444 136 W N 3.494 124.809 121.300 0.024 0.000 2.304 136 W HA 0.184 4.849 4.660 0.008 0.000 0.313 136 W C 0.638 177.189 176.519 0.054 0.000 1.323 136 W CA -0.392 56.982 57.345 0.047 0.000 1.223 136 W CB 0.763 30.250 29.460 0.045 0.000 1.237 136 W HN 0.114 nan 8.180 nan 0.000 0.535 137 V N 3.466 123.565 119.914 0.307 0.000 2.763 137 V HA -0.082 4.042 4.120 0.007 0.000 0.306 137 V C 0.406 176.628 176.094 0.214 0.000 1.059 137 V CA -0.144 62.280 62.300 0.206 0.000 1.138 137 V CB 0.756 32.682 31.823 0.171 0.000 0.940 137 V HN 0.416 nan 8.190 nan 0.000 0.489 138 E N 2.994 123.283 120.200 0.148 0.000 2.313 138 E HA 0.528 4.882 4.350 0.007 0.000 0.276 138 E C 0.133 176.799 176.600 0.110 0.000 1.031 138 E CA -0.056 56.418 56.400 0.124 0.000 0.857 138 E CB 1.231 30.986 29.700 0.091 0.000 1.040 138 E HN 0.883 nan 8.360 nan 0.000 0.408 139 A N 4.637 127.520 122.820 0.104 0.000 2.425 139 A HA 0.360 4.684 4.320 0.007 0.000 0.242 139 A C -0.256 177.367 177.584 0.066 0.000 1.077 139 A CA -0.067 52.022 52.037 0.087 0.000 0.781 139 A CB 0.367 19.416 19.000 0.082 0.000 1.020 139 A HN 0.685 nan 8.150 nan 0.000 0.494 140 R N 0.550 121.084 120.500 0.058 0.000 2.460 140 R HA 0.262 4.607 4.340 0.007 0.000 0.303 140 R C 0.307 176.632 176.300 0.041 0.000 0.968 140 R CA -0.526 55.603 56.100 0.049 0.000 0.889 140 R CB 1.327 31.657 30.300 0.049 0.000 1.123 140 R HN 0.894 nan 8.270 nan 0.000 0.455 141 E N 1.579 121.801 120.200 0.036 0.000 2.153 141 E HA -0.168 4.186 4.350 0.007 0.000 0.194 141 E C 1.382 178.000 176.600 0.031 0.000 0.988 141 E CA 2.057 58.475 56.400 0.031 0.000 0.811 141 E CB 0.140 29.855 29.700 0.026 0.000 0.746 141 E HN 0.633 nan 8.360 nan 0.000 0.466 142 S N -0.030 115.690 115.700 0.032 0.000 2.399 142 S HA -0.181 4.294 4.470 0.007 0.000 0.231 142 S C 1.533 176.156 174.600 0.040 0.000 1.022 142 S CA 1.326 59.545 58.200 0.032 0.000 0.983 142 S CB -0.333 62.886 63.200 0.031 0.000 0.803 142 S HN 0.230 nan 8.310 nan 0.000 0.480 143 D N 1.224 121.650 120.400 0.043 0.000 2.149 143 D HA -0.036 4.609 4.640 0.007 0.000 0.201 143 D C 2.309 178.642 176.300 0.055 0.000 0.972 143 D CA 0.900 54.930 54.000 0.050 0.000 0.835 143 D CB -0.307 40.520 40.800 0.045 0.000 0.966 143 D HN 0.411 nan 8.370 nan 0.000 0.476 144 Q N 0.361 120.186 119.800 0.042 0.000 2.084 144 Q HA -0.118 4.226 4.340 0.007 0.000 0.202 144 Q C 2.146 178.175 176.000 0.049 0.000 0.978 144 Q CA 0.984 56.810 55.803 0.038 0.000 0.844 144 Q CB -0.144 28.610 28.738 0.027 0.000 0.898 144 Q HN 0.373 nan 8.270 nan 0.000 0.426 145 Q N -0.035 119.789 119.800 0.041 0.000 2.119 145 Q HA -0.017 4.327 4.340 0.007 0.000 0.201 145 Q C 2.024 178.048 176.000 0.039 0.000 0.972 145 Q CA 1.291 57.113 55.803 0.032 0.000 0.847 145 Q CB -0.493 28.256 28.738 0.018 0.000 0.903 145 Q HN 0.351 nan 8.270 nan 0.000 0.433 146 A N 1.257 124.113 122.820 0.059 0.000 1.883 146 A HA -0.116 4.208 4.320 0.007 0.000 0.217 146 A C 2.336 180.033 177.584 0.189 0.000 1.186 146 A CA 2.103 54.192 52.037 0.086 0.000 0.624 146 A CB -0.728 18.338 19.000 0.110 0.000 0.822 146 A HN 0.364 nan 8.150 nan 0.000 0.444 147 A N -0.404 122.560 122.820 0.241 0.000 1.930 147 A HA -0.123 4.201 4.320 0.007 0.000 0.217 147 A C 2.053 179.883 177.584 0.410 0.000 1.175 147 A CA 1.680 53.966 52.037 0.415 0.000 0.627 147 A CB -0.393 18.733 19.000 0.209 0.000 0.815 147 A HN 0.538 nan 8.150 nan 0.000 0.443 148 K N -0.242 120.275 120.400 0.195 0.000 2.362 148 K HA -0.129 4.195 4.320 0.007 0.000 0.200 148 K C 2.041 178.705 176.600 0.106 0.000 1.046 148 K CA 1.140 57.515 56.287 0.146 0.000 0.952 148 K CB -0.121 32.422 32.500 0.073 0.000 0.753 148 K HN 0.689 nan 8.250 nan 0.000 0.466 149 R N -0.048 120.449 120.500 -0.004 0.000 2.235 149 R HA -0.065 4.279 4.340 0.007 0.000 0.213 149 R C 0.120 176.306 176.300 -0.191 0.000 1.059 149 R CA 0.307 56.299 56.100 -0.179 0.000 0.997 149 R CB -0.147 29.937 30.300 -0.361 0.000 0.884 149 R HN 0.055 nan 8.270 nan 0.000 0.462 150 W N 0.000 121.426 121.300 0.209 0.000 2.388 150 W HA 0.000 4.664 4.660 0.007 0.000 0.303 150 W CA 0.000 57.484 57.345 0.232 0.000 1.226 150 W CB 0.000 29.687 29.460 0.379 0.000 1.126 150 W HN 0.000 nan 8.180 nan 0.000 0.535