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 2qal_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.606 176.600 0.010 0.000 1.382 9 E CA 0.000 56.406 56.400 0.009 0.000 0.976 9 E CB 0.000 29.704 29.700 0.006 0.000 0.812 10 L N 1.955 123.184 121.223 0.009 0.000 2.457 10 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 10 L C -1.182 175.694 176.870 0.011 0.000 0.979 10 L CA -0.484 54.362 54.840 0.009 0.000 0.857 10 L CB 1.912 43.975 42.059 0.006 0.000 1.213 10 L HN 0.158 nan 8.230 nan 0.000 0.418 11 Q N 3.003 122.812 119.800 0.016 0.000 2.274 11 Q HA 0.298 4.638 4.340 -0.000 0.000 0.256 11 Q C -0.773 175.237 176.000 0.018 0.000 0.927 11 Q CA -0.184 55.629 55.803 0.017 0.000 0.939 11 Q CB 1.811 30.563 28.738 0.023 0.000 1.201 11 Q HN 0.434 nan 8.270 nan 0.000 0.426 12 E N 2.798 123.007 120.200 0.015 0.000 2.102 12 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 12 E C -1.060 175.551 176.600 0.018 0.000 0.894 12 E CA -0.544 55.866 56.400 0.016 0.000 0.746 12 E CB 1.144 30.850 29.700 0.010 0.000 1.129 12 E HN 0.079 nan 8.360 nan 0.000 0.416 13 K N 2.821 123.236 120.400 0.025 0.000 2.307 13 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 13 K C -0.990 175.630 176.600 0.034 0.000 0.973 13 K CA -0.605 55.697 56.287 0.026 0.000 0.846 13 K CB 0.929 33.445 32.500 0.027 0.000 1.100 13 K HN 0.324 nan 8.250 nan 0.000 0.438 14 L N 7.497 128.738 121.223 0.029 0.000 2.312 14 L HA 0.207 4.547 4.340 -0.000 0.000 0.287 14 L C 0.672 177.567 176.870 0.041 0.000 1.091 14 L CA 0.206 55.068 54.840 0.037 0.000 0.846 14 L CB -0.009 42.065 42.059 0.025 0.000 1.219 14 L HN 0.890 nan 8.230 nan 0.000 0.439 15 I N 4.381 124.984 120.570 0.055 0.000 2.076 15 I HA -0.178 3.992 4.170 -0.000 0.000 0.237 15 I C 0.994 177.141 176.117 0.050 0.000 1.059 15 I CA 1.458 62.788 61.300 0.050 0.000 1.317 15 I CB -0.011 38.024 38.000 0.058 0.000 1.037 15 I HN 0.791 nan 8.210 nan 0.000 0.398 16 A N -0.940 121.922 122.820 0.070 0.000 2.549 16 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 16 A C -1.544 176.104 177.584 0.106 0.000 1.034 16 A CA -0.401 51.679 52.037 0.072 0.000 0.655 16 A CB 1.186 20.223 19.000 0.062 0.000 1.299 16 A HN -0.074 nan 8.150 nan 0.000 0.427 17 V N 0.832 120.810 119.914 0.107 0.000 2.876 17 V HA 0.743 4.862 4.120 -0.000 0.000 0.312 17 V C -0.772 175.426 176.094 0.173 0.000 1.085 17 V CA -0.667 61.721 62.300 0.147 0.000 0.945 17 V CB 2.069 33.957 31.823 0.108 0.000 1.017 17 V HN 1.056 nan 8.190 nan 0.000 0.428 18 N N 3.675 122.508 118.700 0.221 0.000 2.381 18 N HA 0.555 5.295 4.740 -0.000 0.000 0.294 18 N C 0.377 176.027 175.510 0.234 0.000 1.216 18 N CA -0.888 52.279 53.050 0.195 0.000 0.803 18 N CB 2.182 40.761 38.487 0.153 0.000 1.372 18 N HN 0.706 nan 8.380 nan 0.000 0.500 19 R N 0.706 121.274 120.500 0.113 0.000 2.046 19 R HA 0.221 4.561 4.340 -0.000 0.000 0.223 19 R C -0.470 175.736 176.300 -0.158 0.000 1.179 19 R CA 0.617 56.643 56.100 -0.124 0.000 0.952 19 R CB -0.086 30.133 30.300 -0.136 0.000 0.843 19 R HN 0.396 nan 8.270 nan 0.000 0.439 20 V N 0.025 119.902 119.914 -0.062 0.000 3.524 20 V HA -0.218 3.902 4.120 -0.000 0.000 0.504 20 V C -0.645 175.404 176.094 -0.076 0.000 0.682 20 V CA 0.937 63.214 62.300 -0.037 0.000 2.055 20 V CB -0.805 31.020 31.823 0.004 0.000 2.484 20 V HN 0.740 nan 8.190 nan 0.000 0.508 21 S N 3.568 119.240 115.700 -0.047 0.000 2.667 21 S HA 0.901 5.371 4.470 -0.000 0.000 0.292 21 S C -0.880 173.687 174.600 -0.054 0.000 1.126 21 S CA -0.055 58.110 58.200 -0.058 0.000 0.881 21 S CB 2.519 65.697 63.200 -0.038 0.000 1.132 21 S HN 1.270 nan 8.310 nan 0.000 0.492 22 K N 2.088 122.442 120.400 -0.076 0.000 2.790 22 K HA 0.223 4.543 4.320 -0.000 0.000 0.253 22 K C -0.700 175.853 176.600 -0.079 0.000 1.082 22 K CA -0.284 55.962 56.287 -0.068 0.000 1.067 22 K CB 1.121 33.577 32.500 -0.074 0.000 1.284 22 K HN 0.818 nan 8.250 nan 0.000 0.529 23 T N 1.743 116.264 114.554 -0.056 0.000 2.916 23 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 23 T C 0.143 174.814 174.700 -0.049 0.000 1.025 23 T CA 0.018 62.087 62.100 -0.052 0.000 1.142 23 T CB 0.485 69.333 68.868 -0.032 0.000 0.947 23 T HN 0.391 nan 8.240 nan 0.000 0.544 24 V N 2.685 122.567 119.914 -0.052 0.000 3.165 24 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 24 V C 1.457 177.530 176.094 -0.036 0.000 1.267 24 V CA -0.617 61.657 62.300 -0.044 0.000 1.067 24 V CB 1.546 33.336 31.823 -0.055 0.000 1.082 24 V HN 0.901 nan 8.190 nan 0.000 0.451 25 K N 0.488 120.870 120.400 -0.029 0.000 2.107 25 K HA -0.149 4.171 4.320 -0.000 0.000 0.211 25 K C 1.721 178.307 176.600 -0.023 0.000 1.049 25 K CA 2.333 58.607 56.287 -0.022 0.000 0.927 25 K CB -1.041 31.448 32.500 -0.019 0.000 0.714 25 K HN 1.049 nan 8.250 nan 0.000 0.452 26 G N 1.009 109.791 108.800 -0.030 0.000 2.430 26 G HA2 0.258 4.218 3.960 -0.000 0.000 0.216 26 G HA3 0.258 4.218 3.960 -0.000 0.000 0.216 26 G C 0.607 175.490 174.900 -0.028 0.000 1.146 26 G CA 0.575 45.658 45.100 -0.028 0.000 0.793 26 G HN 0.768 nan 8.290 nan 0.000 0.537 27 G N -0.902 107.873 108.800 -0.040 0.000 2.356 27 G HA2 0.334 4.294 3.960 -0.000 0.000 0.288 27 G HA3 0.334 4.294 3.960 -0.000 0.000 0.288 27 G C -0.451 174.412 174.900 -0.062 0.000 1.302 27 G CA -0.375 44.703 45.100 -0.036 0.000 0.887 27 G HN 0.661 nan 8.290 nan 0.000 0.521 28 R N -0.806 119.664 120.500 -0.051 0.000 2.784 28 R HA 0.584 4.924 4.340 -0.000 0.000 0.266 28 R C -0.469 175.725 176.300 -0.176 0.000 1.044 28 R CA -0.062 55.993 56.100 -0.075 0.000 1.151 28 R CB 0.534 30.818 30.300 -0.026 0.000 1.037 28 R HN 0.406 nan 8.270 nan 0.000 0.478 29 I N 3.845 124.274 120.570 -0.235 0.000 2.493 29 I HA 0.206 4.376 4.170 -0.000 0.000 0.279 29 I C -0.459 175.402 176.117 -0.427 0.000 1.045 29 I CA -1.128 59.889 61.300 -0.472 0.000 1.106 29 I CB 0.921 38.715 38.000 -0.343 0.000 1.216 29 I HN 0.587 nan 8.210 nan 0.000 0.459 30 F N 4.277 124.171 119.950 -0.093 0.000 2.589 30 F HA 0.485 5.012 4.527 -0.000 0.000 0.352 30 F C 0.726 176.399 175.800 -0.212 0.000 1.168 30 F CA 0.148 58.043 58.000 -0.176 0.000 1.353 30 F CB 0.055 38.953 39.000 -0.169 0.000 1.116 30 F HN 0.382 nan 8.300 nan 0.000 0.608 31 S N 0.280 115.870 115.700 -0.184 0.000 2.755 31 S HA 0.814 5.284 4.470 -0.000 0.000 0.286 31 S C -1.995 172.262 174.600 -0.572 0.000 1.207 31 S CA -0.767 57.316 58.200 -0.195 0.000 0.892 31 S CB 0.642 63.788 63.200 -0.090 0.000 1.240 31 S HN 0.530 nan 8.310 nan 0.000 0.525 32 F N 0.470 120.454 119.950 0.056 0.000 2.693 32 F HA 0.595 5.122 4.527 -0.000 0.000 0.309 32 F C -0.500 175.302 175.800 0.004 0.000 1.129 32 F CA -0.219 57.805 58.000 0.040 0.000 0.948 32 F CB 2.237 41.257 39.000 0.033 0.000 1.315 32 F HN 0.640 nan 8.300 nan 0.000 0.447 33 T N -0.255 114.449 114.554 0.250 0.000 3.109 33 T HA 0.846 5.196 4.350 -0.000 0.000 0.311 33 T C -1.280 173.526 174.700 0.177 0.000 1.011 33 T CA -0.724 61.436 62.100 0.100 0.000 1.026 33 T CB 1.387 70.372 68.868 0.195 0.000 1.047 33 T HN 0.966 nan 8.240 nan 0.000 0.448 34 A N 3.226 126.089 122.820 0.071 0.000 2.331 34 A HA 0.819 5.139 4.320 -0.000 0.000 0.320 34 A C -0.848 176.882 177.584 0.244 0.000 1.138 34 A CA -0.893 51.226 52.037 0.137 0.000 0.790 34 A CB 1.266 20.298 19.000 0.054 0.000 1.206 34 A HN 0.979 nan 8.150 nan 0.000 0.470 35 L N 2.545 123.932 121.223 0.274 0.000 2.280 35 L HA 0.758 5.098 4.340 -0.000 0.000 0.287 35 L C 0.069 177.042 176.870 0.173 0.000 1.023 35 L CA 0.463 55.479 54.840 0.294 0.000 0.819 35 L CB 1.448 43.638 42.059 0.217 0.000 1.212 35 L HN 0.801 nan 8.230 nan 0.000 0.420 36 T N 4.314 118.967 114.554 0.164 0.000 2.896 36 T HA 0.806 5.156 4.350 -0.000 0.000 0.297 36 T C -1.319 173.455 174.700 0.123 0.000 1.108 36 T CA -0.138 62.029 62.100 0.110 0.000 1.004 36 T CB 1.412 70.322 68.868 0.069 0.000 1.159 36 T HN 0.720 nan 8.240 nan 0.000 0.499 37 V N 0.752 120.724 119.914 0.097 0.000 2.789 37 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 37 V C -1.002 175.129 176.094 0.061 0.000 1.073 37 V CA -0.835 61.526 62.300 0.102 0.000 0.921 37 V CB 1.655 33.542 31.823 0.107 0.000 1.009 37 V HN 0.720 nan 8.190 nan 0.000 0.426 38 V N 3.282 123.227 119.914 0.052 0.000 2.407 38 V HA 0.858 4.978 4.120 -0.000 0.000 0.291 38 V C 0.724 176.836 176.094 0.031 0.000 1.018 38 V CA 0.362 62.681 62.300 0.032 0.000 0.842 38 V CB 1.411 33.245 31.823 0.018 0.000 0.996 38 V HN 1.314 nan 8.190 nan 0.000 0.426 39 G N 2.351 111.168 108.800 0.027 0.000 2.448 39 G HA2 0.499 4.459 3.960 -0.000 0.000 0.324 39 G HA3 0.499 4.459 3.960 -0.000 0.000 0.324 39 G C 0.406 175.317 174.900 0.020 0.000 1.203 39 G CA -0.225 44.890 45.100 0.024 0.000 0.954 39 G HN 0.685 nan 8.290 nan 0.000 0.480 40 D N 0.056 120.466 120.400 0.015 0.000 2.213 40 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 40 D C 1.567 177.878 176.300 0.019 0.000 0.961 40 D CA 1.207 55.215 54.000 0.014 0.000 0.853 40 D CB 0.113 40.918 40.800 0.009 0.000 0.967 40 D HN 1.204 nan 8.370 nan 0.000 0.496 41 G N 0.676 109.488 108.800 0.021 0.000 2.255 41 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.196 41 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.196 41 G C 0.810 175.721 174.900 0.019 0.000 0.998 41 G CA 0.356 45.478 45.100 0.036 0.000 0.656 41 G HN 0.502 nan 8.290 nan 0.000 0.490 42 N N 0.445 119.144 118.700 -0.002 0.000 3.046 42 N HA 0.252 4.992 4.740 -0.000 0.000 0.240 42 N C 1.440 176.929 175.510 -0.035 0.000 1.017 42 N CA 1.412 54.449 53.050 -0.023 0.000 1.126 42 N CB 0.306 38.787 38.487 -0.010 0.000 1.642 42 N HN 0.661 nan 8.380 nan 0.000 0.548 43 G N 0.996 109.784 108.800 -0.020 0.000 4.921 43 G HA2 0.424 4.384 3.960 -0.000 0.000 0.248 43 G HA3 0.424 4.384 3.960 -0.000 0.000 0.248 43 G C -0.733 174.161 174.900 -0.009 0.000 1.026 43 G CA -0.274 44.814 45.100 -0.021 0.000 0.825 43 G HN 0.116 nan 8.290 nan 0.000 0.538 44 R N -0.042 120.456 120.500 -0.004 0.000 2.510 44 R HA 0.581 4.921 4.340 -0.000 0.000 0.287 44 R C -0.875 175.432 176.300 0.013 0.000 1.084 44 R CA -0.541 55.562 56.100 0.005 0.000 0.934 44 R CB 2.659 32.962 30.300 0.006 0.000 1.201 44 R HN 0.199 nan 8.270 nan 0.000 0.431 45 V N -1.092 118.835 119.914 0.022 0.000 3.160 45 V HA 1.031 5.151 4.120 -0.000 0.000 0.310 45 V C -0.275 175.856 176.094 0.062 0.000 1.181 45 V CA -1.075 61.248 62.300 0.039 0.000 1.047 45 V CB 2.350 34.195 31.823 0.037 0.000 1.068 45 V HN 0.822 nan 8.190 nan 0.000 0.441 46 G N 1.339 110.193 108.800 0.090 0.000 2.020 46 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 46 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 46 G C -1.129 173.846 174.900 0.125 0.000 1.500 46 G CA -0.519 44.646 45.100 0.108 0.000 1.120 46 G HN 1.510 nan 8.290 nan 0.000 0.555 47 F N 1.756 121.705 119.950 -0.002 0.000 2.495 47 F HA 0.739 5.266 4.527 -0.000 0.000 0.365 47 F C 0.428 176.247 175.800 0.032 0.000 1.090 47 F CA -1.695 56.311 58.000 0.010 0.000 1.235 47 F CB 1.494 40.489 39.000 -0.008 0.000 1.119 47 F HN 0.488 nan 8.300 nan 0.000 0.562 48 G N 3.806 112.567 108.800 -0.066 0.000 2.574 48 G HA2 0.428 4.388 3.960 -0.000 0.000 0.306 48 G HA3 0.428 4.388 3.960 -0.000 0.000 0.306 48 G C -2.420 172.514 174.900 0.055 0.000 1.334 48 G CA -0.657 44.366 45.100 -0.129 0.000 0.954 48 G HN 0.826 nan 8.290 nan 0.000 0.500 49 Y N 2.310 122.548 120.300 -0.102 0.000 2.335 49 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 49 Y C 0.222 176.116 175.900 -0.010 0.000 0.977 49 Y CA -0.986 57.114 58.100 -0.000 0.000 1.114 49 Y CB 1.936 40.432 38.460 0.060 0.000 1.182 49 Y HN 0.703 nan 8.280 nan 0.000 0.463 50 G N 5.908 114.427 108.800 -0.469 0.000 2.659 50 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 50 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 50 G C -1.964 172.673 174.900 -0.437 0.000 1.369 50 G CA -1.294 43.562 45.100 -0.407 0.000 0.937 50 G HN 0.627 nan 8.290 nan 0.000 0.485 51 K N -0.473 119.747 120.400 -0.300 0.000 2.340 51 K HA 0.919 5.239 4.320 -0.000 0.000 0.244 51 K C -0.814 175.757 176.600 -0.048 0.000 0.973 51 K CA -1.019 55.172 56.287 -0.160 0.000 0.828 51 K CB 2.772 35.181 32.500 -0.151 0.000 1.226 51 K HN 1.171 nan 8.250 nan 0.000 0.437 52 A N 0.873 123.716 122.820 0.039 0.000 2.597 52 A HA 0.310 4.630 4.320 -0.000 0.000 0.292 52 A C 0.277 177.961 177.584 0.166 0.000 1.057 52 A CA -0.825 51.252 52.037 0.068 0.000 0.674 52 A CB 1.572 20.597 19.000 0.042 0.000 1.278 52 A HN 0.880 nan 8.150 nan 0.000 0.416 53 R N 0.219 120.808 120.500 0.149 0.000 2.091 53 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 53 R C -0.179 176.340 176.300 0.365 0.000 1.136 53 R CA 1.552 57.788 56.100 0.226 0.000 0.959 53 R CB -0.006 30.393 30.300 0.164 0.000 0.856 53 R HN 0.738 nan 8.270 nan 0.000 0.437 54 E N 0.766 121.096 120.200 0.217 0.000 2.301 54 E HA 0.041 4.391 4.350 -0.000 0.000 0.275 54 E C 1.469 178.048 176.600 -0.035 0.000 1.030 54 E CA -0.096 56.373 56.400 0.116 0.000 0.852 54 E CB 1.913 31.631 29.700 0.031 0.000 1.060 54 E HN -0.017 nan 8.360 nan 0.000 0.401 55 V N 3.566 123.220 119.914 -0.432 0.000 2.287 55 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 55 V C -0.605 175.308 176.094 -0.302 0.000 1.053 55 V CA 1.877 63.717 62.300 -0.767 0.000 1.027 55 V CB -1.658 29.604 31.823 -0.935 0.000 0.646 55 V HN 0.620 nan 8.190 nan 0.000 0.447 56 P HA -0.099 nan 4.420 nan 0.000 0.217 56 P C 1.786 179.046 177.300 -0.068 0.000 1.154 56 P CA 2.084 65.118 63.100 -0.111 0.000 0.841 56 P CB -0.061 31.585 31.700 -0.090 0.000 0.788 57 A N 1.047 123.838 122.820 -0.049 0.000 1.927 57 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 57 A C 2.558 180.128 177.584 -0.024 0.000 1.185 57 A CA 2.772 54.795 52.037 -0.023 0.000 0.639 57 A CB -1.653 17.347 19.000 0.000 0.000 0.820 57 A HN 0.271 nan 8.150 nan 0.000 0.451 58 A N -0.074 122.734 122.820 -0.020 0.000 1.877 58 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 58 A C 2.146 179.704 177.584 -0.043 0.000 1.186 58 A CA 1.597 53.617 52.037 -0.028 0.000 0.620 58 A CB -0.649 18.354 19.000 0.006 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 I N -1.050 119.497 120.570 -0.038 0.000 2.127 59 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 59 I C 2.792 178.893 176.117 -0.027 0.000 1.075 59 I CA 1.957 63.241 61.300 -0.027 0.000 1.334 59 I CB -0.598 37.385 38.000 -0.029 0.000 1.040 59 I HN 0.381 nan 8.210 nan 0.000 0.405 60 Q N 1.876 121.658 119.800 -0.030 0.000 2.112 60 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 60 Q C 2.043 178.026 176.000 -0.028 0.000 0.987 60 Q CA 2.355 58.142 55.803 -0.026 0.000 0.858 60 Q CB -0.228 28.495 28.738 -0.025 0.000 0.905 60 Q HN 0.618 nan 8.270 nan 0.000 0.420 61 K N -1.608 118.772 120.400 -0.034 0.000 2.228 61 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 61 K C 1.813 178.384 176.600 -0.049 0.000 1.051 61 K CA 1.056 57.320 56.287 -0.039 0.000 0.960 61 K CB -0.163 32.312 32.500 -0.043 0.000 0.743 61 K HN 0.144 nan 8.250 nan 0.000 0.458 62 A N 1.157 123.947 122.820 -0.051 0.000 2.067 62 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 62 A C 2.066 179.631 177.584 -0.030 0.000 1.156 62 A CA 0.650 52.657 52.037 -0.050 0.000 0.683 62 A CB -0.319 18.656 19.000 -0.042 0.000 0.808 62 A HN 0.194 nan 8.150 nan 0.000 0.455 63 M N -0.439 119.147 119.600 -0.024 0.000 2.123 63 M HA -0.094 4.385 4.480 -0.000 0.000 0.263 63 M C 2.016 178.301 176.300 -0.025 0.000 1.069 63 M CA 1.908 57.198 55.300 -0.016 0.000 1.133 63 M CB -1.333 31.259 32.600 -0.013 0.000 1.356 63 M HN 0.693 nan 8.290 nan 0.000 0.415 64 E N 1.190 121.372 120.200 -0.030 0.000 2.070 64 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 64 E C 1.833 178.406 176.600 -0.044 0.000 1.004 64 E CA 1.834 58.215 56.400 -0.032 0.000 0.805 64 E CB -0.010 29.671 29.700 -0.032 0.000 0.744 64 E HN 0.222 nan 8.360 nan 0.000 0.451 65 K N 0.446 120.811 120.400 -0.058 0.000 2.103 65 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 65 K C 2.142 178.679 176.600 -0.105 0.000 1.048 65 K CA 1.320 57.555 56.287 -0.086 0.000 0.930 65 K CB -0.726 31.713 32.500 -0.102 0.000 0.716 65 K HN 0.328 nan 8.250 nan 0.000 0.444 66 A N 1.709 124.482 122.820 -0.078 0.000 1.854 66 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 66 A C 2.344 179.904 177.584 -0.040 0.000 1.192 66 A CA 1.289 53.288 52.037 -0.063 0.000 0.611 66 A CB -0.448 18.542 19.000 -0.018 0.000 0.832 66 A HN 0.221 nan 8.150 nan 0.000 0.442 67 R N -0.603 119.881 120.500 -0.027 0.000 2.094 67 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 67 R C 0.462 176.748 176.300 -0.023 0.000 1.137 67 R CA 1.090 57.179 56.100 -0.018 0.000 0.943 67 R CB -0.271 30.020 30.300 -0.015 0.000 0.850 67 R HN 0.249 nan 8.270 nan 0.000 0.433 68 R N 2.079 122.559 120.500 -0.033 0.000 2.491 68 R HA 0.033 4.373 4.340 -0.000 0.000 0.283 68 R C -0.321 175.953 176.300 -0.044 0.000 1.072 68 R CA -0.080 56.000 56.100 -0.034 0.000 1.048 68 R CB -0.030 30.249 30.300 -0.036 0.000 0.983 68 R HN 0.347 nan 8.270 nan 0.000 0.450 69 N N 1.151 119.833 118.700 -0.031 0.000 2.522 69 N HA -0.187 4.553 4.740 -0.000 0.000 0.281 69 N C -0.181 175.314 175.510 -0.024 0.000 1.267 69 N CA 0.726 53.758 53.050 -0.030 0.000 0.675 69 N CB -0.770 37.688 38.487 -0.048 0.000 0.890 69 N HN 0.549 nan 8.380 nan 0.000 0.542 70 M N 0.301 119.899 119.600 -0.004 0.000 2.318 70 M HA 0.607 5.086 4.480 -0.000 0.000 0.213 70 M C 0.421 176.737 176.300 0.028 0.000 0.872 70 M CA -0.497 54.812 55.300 0.014 0.000 1.879 70 M CB 0.620 33.228 32.600 0.012 0.000 1.114 70 M HN 0.409 nan 8.290 nan 0.000 0.908 71 I N -0.189 120.396 120.570 0.025 0.000 2.721 71 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 71 I C -2.191 173.934 176.117 0.013 0.000 1.674 71 I CA -0.500 60.814 61.300 0.024 0.000 0.993 71 I CB 2.018 40.039 38.000 0.036 0.000 1.448 71 I HN 0.572 nan 8.210 nan 0.000 0.500 72 N N 5.167 123.872 118.700 0.009 0.000 2.476 72 N HA 0.534 5.274 4.740 -0.000 0.000 0.257 72 N C -1.285 174.224 175.510 -0.002 0.000 0.970 72 N CA -0.296 52.755 53.050 0.002 0.000 0.938 72 N CB 2.153 40.642 38.487 0.002 0.000 1.144 72 N HN 0.237 nan 8.380 nan 0.000 0.500 73 V N 1.388 121.296 119.914 -0.009 0.000 2.370 73 V HA 0.538 4.658 4.120 -0.000 0.000 0.283 73 V C 0.345 176.427 176.094 -0.020 0.000 1.023 73 V CA -1.187 61.103 62.300 -0.017 0.000 0.857 73 V CB 1.349 33.155 31.823 -0.028 0.000 0.985 73 V HN 0.755 nan 8.190 nan 0.000 0.443 74 A N 6.851 129.663 122.820 -0.014 0.000 2.752 74 A HA 0.325 4.645 4.320 -0.000 0.000 0.292 74 A C -0.010 177.561 177.584 -0.022 0.000 1.597 74 A CA 0.162 52.192 52.037 -0.011 0.000 1.241 74 A CB -0.701 18.300 19.000 0.001 0.000 1.061 74 A HN 0.794 nan 8.150 nan 0.000 0.576 75 L N 2.768 123.971 121.223 -0.034 0.000 2.261 75 L HA 0.159 4.499 4.340 -0.000 0.000 0.289 75 L C 0.442 177.286 176.870 -0.044 0.000 1.059 75 L CA -0.570 54.239 54.840 -0.051 0.000 0.816 75 L CB 0.817 42.831 42.059 -0.075 0.000 1.191 75 L HN 0.777 nan 8.230 nan 0.000 0.431 76 N N 5.121 123.799 118.700 -0.036 0.000 2.399 76 N HA 0.043 4.783 4.740 -0.000 0.000 0.259 76 N C 0.729 176.216 175.510 -0.037 0.000 1.160 76 N CA 0.370 53.404 53.050 -0.026 0.000 0.946 76 N CB 0.304 38.785 38.487 -0.010 0.000 1.156 76 N HN 0.727 nan 8.380 nan 0.000 0.489 77 N N 2.852 121.531 118.700 -0.035 0.000 3.084 77 N HA -0.267 4.473 4.740 -0.000 0.000 0.197 77 N C 0.391 175.855 175.510 -0.077 0.000 0.452 77 N CA 2.220 55.249 53.050 -0.036 0.000 1.891 77 N CB -1.515 36.960 38.487 -0.019 0.000 1.456 77 N HN 0.614 nan 8.380 nan 0.000 0.380 78 G N -0.012 108.735 108.800 -0.089 0.000 3.581 78 G HA2 0.320 4.280 3.960 -0.000 0.000 0.248 78 G HA3 0.320 4.280 3.960 -0.000 0.000 0.248 78 G C 0.238 175.044 174.900 -0.156 0.000 1.037 78 G CA 1.118 46.103 45.100 -0.192 0.000 0.902 78 G HN 0.759 nan 8.290 nan 0.000 0.512 79 T N 0.097 114.597 114.554 -0.090 0.000 2.768 79 T HA 0.672 5.022 4.350 -0.000 0.000 0.268 79 T C -0.405 174.247 174.700 -0.080 0.000 0.969 79 T CA -0.571 61.485 62.100 -0.073 0.000 1.008 79 T CB 0.700 69.542 68.868 -0.042 0.000 1.371 79 T HN -0.013 nan 8.240 nan 0.000 0.587 80 L N 2.036 123.209 121.223 -0.085 0.000 2.399 80 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 80 L C 1.632 178.467 176.870 -0.059 0.000 1.114 80 L CA -0.528 54.250 54.840 -0.103 0.000 0.804 80 L CB 0.616 42.575 42.059 -0.166 0.000 1.146 80 L HN 0.715 nan 8.230 nan 0.000 0.451 81 Q N 0.904 120.687 119.800 -0.030 0.000 2.170 81 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 81 Q C -0.086 175.999 176.000 0.141 0.000 0.976 81 Q CA 1.412 57.251 55.803 0.060 0.000 0.858 81 Q CB 0.177 28.986 28.738 0.119 0.000 0.907 81 Q HN 0.701 nan 8.270 nan 0.000 0.433 82 H N -4.631 114.406 119.070 -0.056 0.000 2.935 82 H HA 0.257 4.813 4.556 -0.000 0.000 0.297 82 H C -3.150 172.119 175.328 -0.098 0.000 1.423 82 H CA -1.908 54.106 56.048 -0.057 0.000 1.161 82 H CB 0.299 30.038 29.762 -0.038 0.000 1.841 82 H HN -0.227 nan 8.280 nan 0.000 0.506 83 P HA 0.116 nan 4.420 nan 0.000 0.267 83 P C 0.289 177.337 177.300 -0.421 0.000 1.209 83 P CA 0.090 62.992 63.100 -0.330 0.000 0.763 83 P CB 1.257 32.865 31.700 -0.154 0.000 0.816 84 V N 1.013 120.613 119.914 -0.522 0.000 0.000 84 V HA 0.666 4.786 4.120 -0.000 0.000 0.000 84 V C 0.103 176.011 176.094 -0.309 0.000 0.000 84 V CA -0.922 61.162 62.300 -0.360 0.000 0.000 84 V CB 1.857 33.484 31.823 -0.327 0.000 0.000 84 V HN 0.431 nan 8.190 nan 0.000 0.000 85 K N 0.334 120.666 120.400 -0.113 0.000 3.394 85 K HA 0.450 4.770 4.320 -0.000 0.000 0.166 85 K C 0.195 176.811 176.600 0.025 0.000 1.063 85 K CA 0.153 56.448 56.287 0.013 0.000 0.764 85 K CB 0.298 32.906 32.500 0.180 0.000 0.870 85 K HN 1.258 nan 8.250 nan 0.000 0.556 86 G N 0.460 109.244 108.800 -0.026 0.000 2.732 86 G HA2 0.344 4.304 3.960 -0.000 0.000 0.244 86 G HA3 0.344 4.304 3.960 -0.000 0.000 0.244 86 G C -0.772 174.144 174.900 0.027 0.000 1.226 86 G CA -0.075 45.021 45.100 -0.007 0.000 0.860 86 G HN 0.258 nan 8.290 nan 0.000 0.583 87 V N -0.018 119.921 119.914 0.042 0.000 3.234 87 V HA 0.662 4.782 4.120 -0.000 0.000 0.280 87 V C -1.740 174.420 176.094 0.109 0.000 1.580 87 V CA -0.864 61.476 62.300 0.066 0.000 1.032 87 V CB 2.197 34.060 31.823 0.067 0.000 1.203 87 V HN 1.291 nan 8.190 nan 0.000 0.459 88 H N 2.845 121.904 119.070 -0.017 0.000 3.140 88 H HA 0.451 5.007 4.556 -0.000 0.000 0.336 88 H C -0.188 175.127 175.328 -0.022 0.000 1.142 88 H CA 0.836 56.868 56.048 -0.026 0.000 1.308 88 H CB 2.114 31.842 29.762 -0.056 0.000 1.970 88 H HN 1.124 nan 8.280 nan 0.000 0.521 89 T N 2.308 116.675 114.554 -0.311 0.000 11.961 89 T HA -0.234 4.116 4.350 -0.000 0.000 0.549 89 T C 1.156 175.833 174.700 -0.038 0.000 1.324 89 T CA 1.434 63.460 62.100 -0.124 0.000 2.950 89 T CB -1.405 67.497 68.868 0.057 0.000 2.631 89 T HN 0.876 nan 8.240 nan 0.000 0.279 90 G N 0.640 109.442 108.800 0.003 0.000 3.383 90 G HA2 0.423 4.383 3.960 -0.000 0.000 0.251 90 G HA3 0.423 4.383 3.960 -0.000 0.000 0.251 90 G C 0.083 175.006 174.900 0.039 0.000 1.203 90 G CA 0.889 45.996 45.100 0.013 0.000 0.852 90 G HN 0.808 nan 8.290 nan 0.000 0.531 91 S N 0.752 116.483 115.700 0.053 0.000 2.520 91 S HA 0.491 4.961 4.470 -0.000 0.000 0.324 91 S C 0.054 174.707 174.600 0.088 0.000 1.069 91 S CA -0.884 57.357 58.200 0.068 0.000 1.121 91 S CB 0.353 63.580 63.200 0.045 0.000 0.971 91 S HN 0.299 nan 8.310 nan 0.000 0.463 92 R N 3.316 123.904 120.500 0.148 0.000 2.312 92 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 92 R C -0.979 175.400 176.300 0.131 0.000 1.004 92 R CA -0.635 55.584 56.100 0.198 0.000 0.902 92 R CB 1.333 31.832 30.300 0.333 0.000 1.073 92 R HN 0.397 nan 8.270 nan 0.000 0.457 93 V N 3.781 123.724 119.914 0.049 0.000 2.656 93 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 93 V C -0.994 175.091 176.094 -0.016 0.000 1.051 93 V CA -0.905 61.353 62.300 -0.069 0.000 0.893 93 V CB 2.034 33.814 31.823 -0.071 0.000 0.999 93 V HN 0.663 nan 8.190 nan 0.000 0.426 94 F N 5.226 125.022 119.950 -0.256 0.000 2.445 94 F HA 0.780 5.307 4.527 -0.000 0.000 0.348 94 F C -0.459 175.256 175.800 -0.142 0.000 1.125 94 F CA -0.594 57.308 58.000 -0.164 0.000 0.983 94 F CB 1.597 40.502 39.000 -0.159 0.000 1.198 94 F HN 0.460 nan 8.300 nan 0.000 0.436 95 M N 5.640 124.837 119.600 -0.671 0.000 2.268 95 M HA 0.401 4.881 4.480 -0.000 0.000 0.344 95 M C -1.066 174.797 176.300 -0.729 0.000 1.106 95 M CA -0.180 54.806 55.300 -0.524 0.000 1.010 95 M CB 1.683 34.084 32.600 -0.331 0.000 1.649 95 M HN 0.705 nan 8.290 nan 0.000 0.443 96 Q N 5.812 125.352 119.800 -0.433 0.000 2.305 96 Q HA 0.569 4.909 4.340 -0.000 0.000 0.271 96 Q C -2.668 173.253 176.000 -0.131 0.000 1.046 96 Q CA -2.033 53.597 55.803 -0.288 0.000 0.798 96 Q CB 2.492 31.173 28.738 -0.095 0.000 1.286 96 Q HN 0.298 nan 8.270 nan 0.000 0.435 97 P HA 0.102 nan 4.420 nan 0.000 0.271 97 P C -1.169 176.120 177.300 -0.019 0.000 1.226 97 P CA 0.250 63.315 63.100 -0.058 0.000 0.765 97 P CB 1.183 32.856 31.700 -0.045 0.000 0.835 98 A N 3.283 126.095 122.820 -0.013 0.000 2.261 98 A HA 0.549 4.869 4.320 -0.000 0.000 0.323 98 A C 0.505 178.094 177.584 0.008 0.000 1.107 98 A CA -0.564 51.476 52.037 0.005 0.000 0.883 98 A CB 0.571 19.576 19.000 0.009 0.000 1.251 98 A HN 0.529 nan 8.150 nan 0.000 0.502 99 S N -0.715 114.993 115.700 0.014 0.000 2.608 99 S HA 0.152 4.622 4.470 -0.000 0.000 0.261 99 S C 0.093 174.703 174.600 0.017 0.000 1.314 99 S CA -0.298 57.910 58.200 0.015 0.000 0.992 99 S CB 0.103 63.312 63.200 0.015 0.000 0.935 99 S HN 0.566 nan 8.310 nan 0.000 0.564 100 E N 0.791 121.002 120.200 0.018 0.000 2.238 100 E HA 0.328 4.678 4.350 -0.000 0.000 0.264 100 E C 0.918 177.532 176.600 0.022 0.000 1.136 100 E CA 0.677 57.091 56.400 0.024 0.000 0.929 100 E CB 0.132 29.845 29.700 0.022 0.000 1.010 100 E HN 0.950 nan 8.360 nan 0.000 0.440 101 G N 3.025 111.841 108.800 0.026 0.000 2.231 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 101 G C 1.150 176.060 174.900 0.017 0.000 0.996 101 G CA 0.142 45.253 45.100 0.019 0.000 0.645 101 G HN 0.523 nan 8.290 nan 0.000 0.498 102 T N 1.010 115.575 114.554 0.019 0.000 2.881 102 T HA 0.358 4.708 4.350 -0.000 0.000 0.270 102 T C 1.816 176.526 174.700 0.017 0.000 1.068 102 T CA 2.106 64.216 62.100 0.017 0.000 1.131 102 T CB -0.474 68.404 68.868 0.017 0.000 0.871 102 T HN 2.226 nan 8.240 nan 0.000 0.479 103 G N 0.952 109.766 108.800 0.023 0.000 2.758 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 103 G C -0.427 174.488 174.900 0.025 0.000 1.389 103 G CA -0.501 44.612 45.100 0.022 0.000 0.845 103 G HN 0.574 nan 8.290 nan 0.000 0.572 104 I N 1.011 121.597 120.570 0.026 0.000 2.347 104 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 104 I C 0.370 176.493 176.117 0.010 0.000 1.090 104 I CA -0.765 60.548 61.300 0.021 0.000 1.314 104 I CB -0.209 37.809 38.000 0.031 0.000 1.423 104 I HN 0.382 nan 8.210 nan 0.000 0.503 105 I N 8.792 129.365 120.570 0.005 0.000 2.412 105 I HA 0.518 4.688 4.170 -0.000 0.000 0.279 105 I C -0.003 176.112 176.117 -0.003 0.000 1.063 105 I CA -0.110 61.193 61.300 0.004 0.000 1.193 105 I CB 0.698 38.703 38.000 0.009 0.000 1.370 105 I HN 0.648 nan 8.210 nan 0.000 0.479 106 A N 4.103 126.919 122.820 -0.007 0.000 2.594 106 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 106 A C 0.099 177.675 177.584 -0.014 0.000 1.105 106 A CA -0.408 51.619 52.037 -0.017 0.000 0.694 106 A CB 0.974 19.958 19.000 -0.026 0.000 1.291 106 A HN 0.593 nan 8.150 nan 0.000 0.410 107 G N -0.142 108.646 108.800 -0.020 0.000 2.447 107 G HA2 0.411 4.371 3.960 -0.000 0.000 0.269 107 G HA3 0.411 4.371 3.960 -0.000 0.000 0.269 107 G C 1.099 175.992 174.900 -0.011 0.000 1.455 107 G CA 0.454 45.545 45.100 -0.014 0.000 1.061 107 G HN 1.450 nan 8.290 nan 0.000 0.545 108 G N -0.099 108.697 108.800 -0.008 0.000 2.813 108 G HA2 0.117 4.077 3.960 -0.000 0.000 0.208 108 G HA3 0.117 4.077 3.960 -0.000 0.000 0.208 108 G C 2.057 176.952 174.900 -0.008 0.000 1.395 108 G CA 2.190 47.287 45.100 -0.004 0.000 0.849 108 G HN 1.111 nan 8.290 nan 0.000 0.617 109 A N -0.488 122.324 122.820 -0.013 0.000 2.032 109 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 109 A C 2.469 180.034 177.584 -0.031 0.000 1.165 109 A CA 2.174 54.199 52.037 -0.020 0.000 0.645 109 A CB -0.410 18.570 19.000 -0.034 0.000 0.807 109 A HN 0.369 nan 8.150 nan 0.000 0.453 110 M N -0.008 119.570 119.600 -0.036 0.000 2.115 110 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 110 M C 2.432 178.711 176.300 -0.034 0.000 1.071 110 M CA 2.508 57.781 55.300 -0.045 0.000 1.100 110 M CB -1.167 31.406 32.600 -0.046 0.000 1.292 110 M HN 0.743 nan 8.290 nan 0.000 0.415 111 R N 0.423 120.911 120.500 -0.020 0.000 2.081 111 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 111 R C 2.187 178.486 176.300 -0.002 0.000 1.131 111 R CA 1.637 57.731 56.100 -0.009 0.000 0.960 111 R CB -1.180 29.119 30.300 -0.002 0.000 0.856 111 R HN 0.274 nan 8.270 nan 0.000 0.436 112 A N 1.851 124.671 122.820 -0.000 0.000 1.954 112 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 112 A C 2.497 180.088 177.584 0.012 0.000 1.199 112 A CA 2.712 54.755 52.037 0.009 0.000 0.657 112 A CB -0.938 18.069 19.000 0.012 0.000 0.823 112 A HN 0.439 nan 8.150 nan 0.000 0.463 113 V N -2.523 117.391 119.914 -0.000 0.000 2.535 113 V HA 0.015 4.135 4.120 -0.000 0.000 0.246 113 V C 2.163 178.254 176.094 -0.005 0.000 1.045 113 V CA 1.562 63.862 62.300 0.001 0.000 1.058 113 V CB -0.626 31.186 31.823 -0.019 0.000 0.689 113 V HN 0.441 nan 8.190 nan 0.000 0.461 114 L N 0.308 121.523 121.223 -0.014 0.000 2.201 114 L HA -0.065 4.274 4.340 -0.000 0.000 0.212 114 L C 2.950 179.827 176.870 0.011 0.000 1.105 114 L CA 1.986 56.817 54.840 -0.016 0.000 0.775 114 L CB -0.558 41.486 42.059 -0.025 0.000 0.913 114 L HN 0.490 nan 8.230 nan 0.000 0.440 115 E N 0.618 120.835 120.200 0.028 0.000 2.028 115 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 115 E C 2.133 178.772 176.600 0.064 0.000 0.984 115 E CA 1.917 58.353 56.400 0.059 0.000 0.800 115 E CB 0.076 29.801 29.700 0.041 0.000 0.758 115 E HN 0.378 nan 8.360 nan 0.000 0.448 116 V N -1.022 118.916 119.914 0.040 0.000 2.970 116 V HA 0.090 4.210 4.120 -0.000 0.000 0.260 116 V C 2.271 178.381 176.094 0.027 0.000 1.100 116 V CA 1.432 63.754 62.300 0.037 0.000 1.122 116 V CB -0.662 31.180 31.823 0.031 0.000 0.721 116 V HN 0.261 nan 8.190 nan 0.000 0.483 117 A N 0.510 123.338 122.820 0.012 0.000 2.014 117 A HA 0.388 4.708 4.320 -0.000 0.000 0.218 117 A C 2.227 179.791 177.584 -0.033 0.000 1.163 117 A CA 1.620 53.651 52.037 -0.010 0.000 0.652 117 A CB -0.659 18.326 19.000 -0.025 0.000 0.808 117 A HN 1.643 nan 8.150 nan 0.000 0.449 118 G N -2.415 106.365 108.800 -0.035 0.000 2.211 118 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.201 118 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.201 118 G C 0.145 174.804 174.900 -0.402 0.000 0.997 118 G CA -0.109 44.917 45.100 -0.123 0.000 0.652 118 G HN 0.913 nan 8.290 nan 0.000 0.500 119 V N 1.362 121.146 119.914 -0.217 0.000 2.715 119 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 119 V C 1.220 177.270 176.094 -0.072 0.000 1.054 119 V CA 0.229 62.400 62.300 -0.215 0.000 1.077 119 V CB 1.173 32.942 31.823 -0.090 0.000 0.972 119 V HN 0.325 nan 8.190 nan 0.000 0.484 120 H N 1.430 120.489 119.070 -0.018 0.000 3.266 120 H HA 0.297 4.853 4.556 -0.000 0.000 0.246 120 H C -0.139 175.181 175.328 -0.015 0.000 0.998 120 H CA -0.173 55.867 56.048 -0.014 0.000 1.152 120 H CB 0.579 30.334 29.762 -0.010 0.000 1.466 120 H HN 0.567 nan 8.280 nan 0.000 0.481 121 N N 1.458 120.209 118.700 0.084 0.000 2.609 121 N HA 0.361 5.101 4.740 -0.000 0.000 0.268 121 N C -0.993 174.520 175.510 0.005 0.000 1.106 121 N CA -0.111 52.964 53.050 0.042 0.000 0.823 121 N CB 2.761 41.273 38.487 0.042 0.000 1.263 121 N HN -0.021 nan 8.380 nan 0.000 0.533 122 V N -0.941 118.972 119.914 -0.002 0.000 2.817 122 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 122 V C -0.862 175.222 176.094 -0.016 0.000 1.151 122 V CA -1.250 61.035 62.300 -0.025 0.000 0.929 122 V CB 1.602 33.392 31.823 -0.055 0.000 1.030 122 V HN 0.233 nan 8.190 nan 0.000 0.427 123 L N 1.971 123.189 121.223 -0.008 0.000 2.417 123 L HA 1.006 5.346 4.340 -0.000 0.000 0.258 123 L C 0.347 177.233 176.870 0.028 0.000 1.088 123 L CA -0.682 54.166 54.840 0.015 0.000 0.975 123 L CB 0.398 42.478 42.059 0.035 0.000 1.341 123 L HN 0.931 nan 8.230 nan 0.000 0.431 124 A N 2.129 124.947 122.820 -0.003 0.000 2.325 124 A HA 0.888 5.208 4.320 -0.000 0.000 0.333 124 A C -0.266 177.320 177.584 0.004 0.000 1.155 124 A CA -0.641 51.394 52.037 -0.003 0.000 0.814 124 A CB 1.458 20.405 19.000 -0.087 0.000 1.206 124 A HN 0.501 nan 8.150 nan 0.000 0.482 125 K N 1.463 121.872 120.400 0.016 0.000 2.502 125 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 125 K C -0.697 175.710 176.600 -0.322 0.000 0.947 125 K CA 0.038 56.267 56.287 -0.096 0.000 0.834 125 K CB 1.226 33.689 32.500 -0.061 0.000 1.112 125 K HN 0.926 nan 8.250 nan 0.000 0.427 126 A N 4.463 127.122 122.820 -0.267 0.000 2.303 126 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 126 A C -1.188 176.250 177.584 -0.243 0.000 1.149 126 A CA -0.546 51.294 52.037 -0.328 0.000 0.822 126 A CB 0.144 19.063 19.000 -0.135 0.000 1.131 126 A HN 0.809 nan 8.150 nan 0.000 0.493 127 Y N -1.514 118.802 120.300 0.026 0.000 2.638 127 Y HA 0.720 5.270 4.550 -0.000 0.000 0.335 127 Y C 0.653 176.558 175.900 0.009 0.000 1.155 127 Y CA -0.821 57.287 58.100 0.013 0.000 1.046 127 Y CB 0.850 39.313 38.460 0.005 0.000 1.303 127 Y HN 1.715 nan 8.280 nan 0.000 0.460 128 G N 0.805 109.734 108.800 0.214 0.000 2.955 128 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.230 128 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.230 128 G C -0.793 174.150 174.900 0.072 0.000 1.587 128 G CA -0.233 44.931 45.100 0.108 0.000 1.216 128 G HN 0.960 nan 8.290 nan 0.000 0.527 129 S N 1.478 117.214 115.700 0.061 0.000 2.422 129 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 129 S C 1.550 176.170 174.600 0.033 0.000 1.118 129 S CA 0.954 59.177 58.200 0.038 0.000 1.083 129 S CB 0.908 64.126 63.200 0.029 0.000 0.971 129 S HN 1.487 nan 8.310 nan 0.000 0.478 130 T N 1.837 116.407 114.554 0.027 0.000 3.148 130 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 130 T C 0.621 175.323 174.700 0.004 0.000 1.134 130 T CA -0.127 61.983 62.100 0.017 0.000 1.051 130 T CB -0.660 68.220 68.868 0.020 0.000 0.959 130 T HN 0.644 nan 8.240 nan 0.000 0.525 131 N N 3.590 122.291 118.700 0.002 0.000 2.359 131 N HA 0.028 4.768 4.740 -0.000 0.000 0.261 131 N C -0.858 174.635 175.510 -0.027 0.000 1.267 131 N CA -1.085 51.959 53.050 -0.009 0.000 0.864 131 N CB 0.856 39.337 38.487 -0.010 0.000 1.063 131 N HN 0.031 nan 8.380 nan 0.000 0.474 132 P HA -0.228 nan 4.420 nan 0.000 0.213 132 P C 1.412 178.660 177.300 -0.086 0.000 1.170 132 P CA 1.549 64.623 63.100 -0.043 0.000 0.898 132 P CB 0.019 31.710 31.700 -0.016 0.000 0.787 133 I N -0.164 120.343 120.570 -0.106 0.000 2.227 133 I HA -0.295 3.875 4.170 -0.000 0.000 0.250 133 I C 2.143 178.147 176.117 -0.188 0.000 1.087 133 I CA 1.730 62.922 61.300 -0.180 0.000 1.352 133 I CB -0.711 37.136 38.000 -0.254 0.000 1.043 133 I HN 0.050 nan 8.210 nan 0.000 0.425 134 N N -0.350 118.276 118.700 -0.124 0.000 2.415 134 N HA 0.019 4.759 4.740 -0.000 0.000 0.174 134 N C 1.870 177.311 175.510 -0.114 0.000 1.048 134 N CA 0.625 53.618 53.050 -0.095 0.000 0.895 134 N CB 0.164 38.660 38.487 0.016 0.000 1.036 134 N HN 0.149 nan 8.380 nan 0.000 0.449 135 V N 1.306 121.161 119.914 -0.099 0.000 2.223 135 V HA -0.171 3.948 4.120 -0.000 0.000 0.244 135 V C 2.454 178.455 176.094 -0.155 0.000 1.045 135 V CA 1.480 63.726 62.300 -0.091 0.000 1.000 135 V CB -0.715 31.070 31.823 -0.064 0.000 0.635 135 V HN 0.086 nan 8.190 nan 0.000 0.445 136 V N 0.597 120.397 119.914 -0.191 0.000 2.250 136 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 136 V C 2.625 178.464 176.094 -0.425 0.000 1.060 136 V CA 2.983 65.132 62.300 -0.251 0.000 1.030 136 V CB -0.633 31.056 31.823 -0.224 0.000 0.643 136 V HN 0.603 nan 8.190 nan 0.000 0.445 137 R N -0.337 119.766 120.500 -0.661 0.000 2.139 137 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 137 R C 2.172 178.195 176.300 -0.461 0.000 1.145 137 R CA 1.863 57.441 56.100 -0.870 0.000 0.976 137 R CB -0.549 29.165 30.300 -0.977 0.000 0.866 137 R HN 0.664 nan 8.270 nan 0.000 0.449 138 A N -0.300 122.353 122.820 -0.278 0.000 1.898 138 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 138 A C 2.123 179.641 177.584 -0.110 0.000 1.183 138 A CA 1.642 53.617 52.037 -0.104 0.000 0.622 138 A CB -0.692 18.294 19.000 -0.023 0.000 0.824 138 A HN 0.430 nan 8.150 nan 0.000 0.444 139 T N 0.717 115.189 114.554 -0.137 0.000 2.652 139 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 139 T C 1.813 176.444 174.700 -0.115 0.000 1.039 139 T CA 1.650 63.679 62.100 -0.118 0.000 1.153 139 T CB -0.489 68.310 68.868 -0.116 0.000 0.863 139 T HN 0.390 nan 8.240 nan 0.000 0.428 140 I N 1.720 122.205 120.570 -0.142 0.000 2.151 140 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 140 I C 2.733 178.807 176.117 -0.072 0.000 1.080 140 I CA 1.709 62.949 61.300 -0.101 0.000 1.339 140 I CB -0.449 37.482 38.000 -0.115 0.000 1.039 140 I HN 0.368 nan 8.210 nan 0.000 0.409 141 D N 1.029 121.381 120.400 -0.080 0.000 2.182 141 D HA -0.167 4.472 4.640 -0.000 0.000 0.201 141 D C 2.036 178.314 176.300 -0.037 0.000 0.986 141 D CA 1.710 55.688 54.000 -0.036 0.000 0.847 141 D CB -0.146 40.647 40.800 -0.012 0.000 0.942 141 D HN 0.375 nan 8.370 nan 0.000 0.467 142 G N 1.420 110.184 108.800 -0.060 0.000 2.453 142 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 142 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 142 G C 2.057 176.901 174.900 -0.093 0.000 1.201 142 G CA 0.825 45.878 45.100 -0.079 0.000 0.784 142 G HN 0.359 nan 8.290 nan 0.000 0.545 143 L N 0.271 121.438 121.223 -0.093 0.000 2.189 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 143 L C 2.663 179.498 176.870 -0.059 0.000 1.097 143 L CA 1.286 56.073 54.840 -0.089 0.000 0.764 143 L CB -0.330 41.685 42.059 -0.072 0.000 0.900 143 L HN 0.334 nan 8.230 nan 0.000 0.436 144 E N -0.246 119.930 120.200 -0.039 0.000 2.358 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 144 E C 1.710 178.307 176.600 -0.005 0.000 1.010 144 E CA 0.276 56.667 56.400 -0.014 0.000 0.856 144 E CB 0.246 29.945 29.700 -0.002 0.000 0.795 144 E HN 0.476 nan 8.360 nan 0.000 0.504 145 N N 0.517 119.207 118.700 -0.017 0.000 2.336 145 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 145 N C 0.692 176.226 175.510 0.040 0.000 1.018 145 N CA 0.403 53.458 53.050 0.008 0.000 0.878 145 N CB -0.080 38.407 38.487 0.001 0.000 0.997 145 N HN 0.273 nan 8.380 nan 0.000 0.433 146 M N 2.095 121.685 119.600 -0.016 0.000 2.356 146 M HA 0.117 4.597 4.480 -0.000 0.000 0.348 146 M C -0.990 175.389 176.300 0.132 0.000 1.595 146 M CA -0.133 55.196 55.300 0.048 0.000 1.095 146 M CB -0.423 32.053 32.600 -0.206 0.000 1.963 146 M HN -0.069 nan 8.290 nan 0.000 0.459 147 N N 2.607 121.441 118.700 0.223 0.000 2.430 147 N HA 0.450 5.190 4.740 -0.000 0.000 0.292 147 N C -0.694 174.860 175.510 0.074 0.000 1.051 147 N CA -0.830 52.277 53.050 0.094 0.000 0.917 147 N CB 1.283 39.798 38.487 0.048 0.000 1.164 147 N HN 0.771 nan 8.380 nan 0.000 0.484 148 S N 0.861 116.585 115.700 0.040 0.000 2.579 148 S HA 0.171 4.641 4.470 -0.000 0.000 0.275 148 S C -1.348 173.254 174.600 0.004 0.000 1.345 148 S CA -0.818 57.397 58.200 0.025 0.000 1.031 148 S CB 0.846 64.054 63.200 0.013 0.000 0.892 148 S HN 0.575 nan 8.310 nan 0.000 0.529 149 P HA -0.209 nan 4.420 nan 0.000 0.215 149 P C 1.435 178.727 177.300 -0.013 0.000 1.153 149 P CA 1.494 64.584 63.100 -0.017 0.000 0.853 149 P CB -0.089 31.603 31.700 -0.012 0.000 0.788 150 E N -0.718 119.478 120.200 -0.006 0.000 2.153 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 150 E C 1.942 178.539 176.600 -0.005 0.000 0.988 150 E CA 0.986 57.383 56.400 -0.005 0.000 0.811 150 E CB -0.987 28.711 29.700 -0.003 0.000 0.746 150 E HN 0.130 nan 8.360 nan 0.000 0.466 151 M N 1.363 120.960 119.600 -0.004 0.000 2.200 151 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 151 M C 2.288 178.583 176.300 -0.008 0.000 1.066 151 M CA 0.698 55.996 55.300 -0.003 0.000 1.127 151 M CB -0.448 32.153 32.600 0.003 0.000 1.379 151 M HN 0.008 nan 8.290 nan 0.000 0.420 152 V N 0.252 120.157 119.914 -0.016 0.000 2.407 152 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 152 V C 2.589 178.672 176.094 -0.018 0.000 1.055 152 V CA 1.632 63.917 62.300 -0.024 0.000 1.049 152 V CB -1.588 30.210 31.823 -0.041 0.000 0.662 152 V HN 0.511 nan 8.190 nan 0.000 0.455 153 A N 0.080 122.891 122.820 -0.014 0.000 1.929 153 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 153 A C 2.437 180.017 177.584 -0.008 0.000 1.176 153 A CA 1.693 53.724 52.037 -0.011 0.000 0.628 153 A CB -0.664 18.330 19.000 -0.009 0.000 0.816 153 A HN 0.544 nan 8.150 nan 0.000 0.444 154 A N 0.208 123.024 122.820 -0.006 0.000 1.940 154 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 154 A C 2.070 179.651 177.584 -0.004 0.000 1.176 154 A CA 1.932 53.967 52.037 -0.004 0.000 0.631 154 A CB -0.414 18.585 19.000 -0.002 0.000 0.814 154 A HN 0.580 nan 8.150 nan 0.000 0.446 155 K N 0.024 120.420 120.400 -0.005 0.000 1.965 155 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 155 K C 1.477 178.074 176.600 -0.005 0.000 1.046 155 K CA 1.428 57.712 56.287 -0.005 0.000 0.944 155 K CB -0.275 32.220 32.500 -0.007 0.000 0.726 155 K HN 0.559 nan 8.250 nan 0.000 0.441 156 R N -0.036 120.459 120.500 -0.007 0.000 2.562 156 R HA 0.298 4.638 4.340 -0.000 0.000 0.217 156 R C 1.396 177.693 176.300 -0.006 0.000 1.234 156 R CA 0.145 56.241 56.100 -0.007 0.000 1.027 156 R CB -0.934 29.360 30.300 -0.008 0.000 1.525 156 R HN 0.405 nan 8.270 nan 0.000 0.527 157 G N 0.168 108.965 108.800 -0.005 0.000 3.024 157 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.339 157 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.339 157 G C -0.361 174.537 174.900 -0.003 0.000 1.200 157 G CA 1.365 46.462 45.100 -0.004 0.000 0.968 157 G HN 0.728 nan 8.290 nan 0.000 0.593 158 K N 0.000 120.398 120.400 -0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543