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 2qan_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 1.941 123.170 121.223 0.009 0.000 2.457 10 L HA 0.491 4.831 4.340 0.000 0.000 0.266 10 L C -1.180 175.697 176.870 0.011 0.000 0.979 10 L CA -0.492 54.353 54.840 0.010 0.000 0.857 10 L CB 1.924 43.987 42.059 0.006 0.000 1.213 10 L HN 0.160 nan 8.230 nan 0.000 0.418 11 Q N 3.022 122.831 119.800 0.016 0.000 2.274 11 Q HA 0.304 4.644 4.340 0.000 0.000 0.256 11 Q C -0.788 175.222 176.000 0.018 0.000 0.927 11 Q CA -0.205 55.608 55.803 0.017 0.000 0.939 11 Q CB 1.839 30.591 28.738 0.023 0.000 1.201 11 Q HN 0.436 nan 8.270 nan 0.000 0.426 12 E N 2.796 123.005 120.200 0.015 0.000 2.102 12 E HA 0.249 4.599 4.350 0.000 0.000 0.263 12 E C -1.066 175.545 176.600 0.018 0.000 0.894 12 E CA -0.546 55.863 56.400 0.016 0.000 0.746 12 E CB 1.152 30.857 29.700 0.010 0.000 1.129 12 E HN 0.078 nan 8.360 nan 0.000 0.416 13 K N 2.792 123.208 120.400 0.025 0.000 2.307 13 K HA 0.289 4.609 4.320 0.000 0.000 0.263 13 K C -0.982 175.638 176.600 0.033 0.000 0.973 13 K CA -0.608 55.695 56.287 0.026 0.000 0.846 13 K CB 0.936 33.452 32.500 0.027 0.000 1.100 13 K HN 0.326 nan 8.250 nan 0.000 0.438 14 L N 7.491 128.731 121.223 0.028 0.000 2.312 14 L HA 0.207 4.547 4.340 0.000 0.000 0.287 14 L C 0.666 177.561 176.870 0.041 0.000 1.091 14 L CA 0.197 55.059 54.840 0.036 0.000 0.846 14 L CB 0.005 42.078 42.059 0.024 0.000 1.219 14 L HN 0.889 nan 8.230 nan 0.000 0.439 15 I N 4.393 124.996 120.570 0.055 0.000 2.076 15 I HA -0.173 3.997 4.170 0.000 0.000 0.237 15 I C 0.982 177.129 176.117 0.050 0.000 1.059 15 I CA 1.451 62.781 61.300 0.050 0.000 1.317 15 I CB -0.004 38.031 38.000 0.059 0.000 1.037 15 I HN 0.788 nan 8.210 nan 0.000 0.398 16 A N -0.918 121.944 122.820 0.070 0.000 2.549 16 A HA 0.586 4.906 4.320 0.000 0.000 0.291 16 A C -1.535 176.112 177.584 0.106 0.000 1.034 16 A CA -0.399 51.681 52.037 0.072 0.000 0.655 16 A CB 1.204 20.241 19.000 0.062 0.000 1.299 16 A HN -0.070 nan 8.150 nan 0.000 0.427 17 V N 0.909 120.887 119.914 0.107 0.000 2.823 17 V HA 0.744 4.864 4.120 0.000 0.000 0.312 17 V C -0.731 175.467 176.094 0.175 0.000 1.072 17 V CA -0.674 61.715 62.300 0.148 0.000 0.937 17 V CB 2.056 33.944 31.823 0.108 0.000 1.013 17 V HN 1.053 nan 8.190 nan 0.000 0.430 18 N N 3.654 122.488 118.700 0.223 0.000 2.381 18 N HA 0.551 5.291 4.740 0.000 0.000 0.294 18 N C 0.378 176.029 175.510 0.235 0.000 1.216 18 N CA -0.888 52.280 53.050 0.197 0.000 0.803 18 N CB 2.175 40.755 38.487 0.154 0.000 1.372 18 N HN 0.705 nan 8.380 nan 0.000 0.500 19 R N 0.694 121.262 120.500 0.112 0.000 2.046 19 R HA 0.216 4.556 4.340 0.000 0.000 0.223 19 R C -0.474 175.729 176.300 -0.161 0.000 1.179 19 R CA 0.619 56.642 56.100 -0.130 0.000 0.952 19 R CB -0.081 30.135 30.300 -0.140 0.000 0.843 19 R HN 0.397 nan 8.270 nan 0.000 0.439 20 V N 0.081 119.958 119.914 -0.062 0.000 3.524 20 V HA -0.218 3.902 4.120 0.000 0.000 0.504 20 V C -0.657 175.392 176.094 -0.075 0.000 0.682 20 V CA 0.949 63.227 62.300 -0.036 0.000 2.055 20 V CB -0.813 31.013 31.823 0.006 0.000 2.484 20 V HN 0.728 nan 8.190 nan 0.000 0.508 21 S N 3.772 119.444 115.700 -0.046 0.000 2.667 21 S HA 0.893 5.363 4.470 0.000 0.000 0.292 21 S C -0.882 173.685 174.600 -0.054 0.000 1.126 21 S CA -0.089 58.077 58.200 -0.057 0.000 0.881 21 S CB 2.510 65.687 63.200 -0.038 0.000 1.132 21 S HN 1.232 nan 8.310 nan 0.000 0.492 22 K N 2.147 122.501 120.400 -0.077 0.000 2.764 22 K HA 0.230 4.550 4.320 0.000 0.000 0.239 22 K C -0.693 175.859 176.600 -0.079 0.000 1.048 22 K CA -0.293 55.953 56.287 -0.069 0.000 1.057 22 K CB 1.157 33.612 32.500 -0.074 0.000 1.251 22 K HN 0.814 nan 8.250 nan 0.000 0.524 23 T N 1.831 116.351 114.554 -0.056 0.000 2.901 23 T HA 0.375 4.725 4.350 0.000 0.000 0.301 23 T C 0.132 174.803 174.700 -0.049 0.000 1.012 23 T CA -0.036 62.032 62.100 -0.052 0.000 1.135 23 T CB 0.471 69.319 68.868 -0.033 0.000 0.936 23 T HN 0.384 nan 8.240 nan 0.000 0.539 24 V N 2.729 122.611 119.914 -0.053 0.000 3.165 24 V HA 0.577 4.697 4.120 0.000 0.000 0.309 24 V C 1.464 177.536 176.094 -0.036 0.000 1.267 24 V CA -0.631 61.642 62.300 -0.045 0.000 1.067 24 V CB 1.568 33.357 31.823 -0.056 0.000 1.082 24 V HN 0.901 nan 8.190 nan 0.000 0.451 25 K N 0.471 120.853 120.400 -0.030 0.000 2.127 25 K HA -0.144 4.176 4.320 0.000 0.000 0.208 25 K C 1.710 178.296 176.600 -0.023 0.000 1.047 25 K CA 2.322 58.595 56.287 -0.023 0.000 0.927 25 K CB -1.019 31.469 32.500 -0.019 0.000 0.716 25 K HN 1.042 nan 8.250 nan 0.000 0.450 26 G N 0.997 109.778 108.800 -0.031 0.000 2.430 26 G HA2 0.262 4.222 3.960 0.000 0.000 0.216 26 G HA3 0.262 4.222 3.960 0.000 0.000 0.216 26 G C 0.601 175.484 174.900 -0.029 0.000 1.146 26 G CA 0.561 45.644 45.100 -0.029 0.000 0.793 26 G HN 0.765 nan 8.290 nan 0.000 0.537 27 G N -0.896 107.879 108.800 -0.041 0.000 2.356 27 G HA2 0.337 4.297 3.960 0.000 0.000 0.288 27 G HA3 0.337 4.297 3.960 0.000 0.000 0.288 27 G C -0.465 174.397 174.900 -0.063 0.000 1.302 27 G CA -0.384 44.694 45.100 -0.037 0.000 0.887 27 G HN 0.660 nan 8.290 nan 0.000 0.521 28 R N -0.810 119.658 120.500 -0.053 0.000 2.784 28 R HA 0.582 4.922 4.340 0.000 0.000 0.266 28 R C -0.473 175.719 176.300 -0.181 0.000 1.044 28 R CA -0.062 55.992 56.100 -0.077 0.000 1.151 28 R CB 0.535 30.818 30.300 -0.028 0.000 1.037 28 R HN 0.402 nan 8.270 nan 0.000 0.478 29 I N 3.856 124.283 120.570 -0.238 0.000 2.493 29 I HA 0.210 4.380 4.170 0.000 0.000 0.279 29 I C -0.456 175.406 176.117 -0.426 0.000 1.045 29 I CA -1.132 59.883 61.300 -0.474 0.000 1.106 29 I CB 0.924 38.718 38.000 -0.342 0.000 1.216 29 I HN 0.583 nan 8.210 nan 0.000 0.459 30 F N 4.276 124.171 119.950 -0.093 0.000 2.589 30 F HA 0.501 5.028 4.527 0.000 0.000 0.352 30 F C 0.722 176.397 175.800 -0.210 0.000 1.168 30 F CA 0.122 58.017 58.000 -0.175 0.000 1.353 30 F CB 0.066 38.965 39.000 -0.168 0.000 1.116 30 F HN 0.385 nan 8.300 nan 0.000 0.608 31 S N 0.290 115.883 115.700 -0.178 0.000 2.755 31 S HA 0.812 5.282 4.470 0.000 0.000 0.286 31 S C -1.995 172.268 174.600 -0.561 0.000 1.207 31 S CA -0.763 57.324 58.200 -0.190 0.000 0.892 31 S CB 0.641 63.789 63.200 -0.087 0.000 1.240 31 S HN 0.527 nan 8.310 nan 0.000 0.525 32 F N 0.476 120.460 119.950 0.056 0.000 2.693 32 F HA 0.604 5.131 4.527 0.000 0.000 0.309 32 F C -0.486 175.316 175.800 0.004 0.000 1.129 32 F CA -0.211 57.813 58.000 0.040 0.000 0.948 32 F CB 2.246 41.265 39.000 0.033 0.000 1.315 32 F HN 0.642 nan 8.300 nan 0.000 0.447 33 T N -0.274 114.432 114.554 0.253 0.000 3.109 33 T HA 0.842 5.192 4.350 0.000 0.000 0.311 33 T C -1.301 173.507 174.700 0.179 0.000 1.011 33 T CA -0.730 61.431 62.100 0.102 0.000 1.026 33 T CB 1.383 70.369 68.868 0.196 0.000 1.047 33 T HN 0.966 nan 8.240 nan 0.000 0.448 34 A N 3.228 126.093 122.820 0.075 0.000 2.331 34 A HA 0.811 5.131 4.320 0.000 0.000 0.320 34 A C -0.821 176.909 177.584 0.243 0.000 1.138 34 A CA -0.890 51.230 52.037 0.138 0.000 0.790 34 A CB 1.242 20.274 19.000 0.054 0.000 1.206 34 A HN 0.992 nan 8.150 nan 0.000 0.470 35 L N 2.690 124.078 121.223 0.274 0.000 2.280 35 L HA 0.745 5.085 4.340 0.000 0.000 0.287 35 L C 0.084 177.057 176.870 0.173 0.000 1.023 35 L CA 0.466 55.482 54.840 0.293 0.000 0.819 35 L CB 1.385 43.574 42.059 0.217 0.000 1.212 35 L HN 0.788 nan 8.230 nan 0.000 0.420 36 T N 4.293 118.945 114.554 0.162 0.000 2.896 36 T HA 0.815 5.165 4.350 0.000 0.000 0.297 36 T C -1.284 173.490 174.700 0.123 0.000 1.108 36 T CA -0.129 62.036 62.100 0.110 0.000 1.004 36 T CB 1.438 70.347 68.868 0.068 0.000 1.159 36 T HN 0.721 nan 8.240 nan 0.000 0.499 37 V N 0.687 120.659 119.914 0.096 0.000 2.789 37 V HA 0.921 5.041 4.120 0.000 0.000 0.311 37 V C -1.019 175.112 176.094 0.061 0.000 1.073 37 V CA -0.835 61.526 62.300 0.102 0.000 0.921 37 V CB 1.630 33.517 31.823 0.106 0.000 1.009 37 V HN 0.721 nan 8.190 nan 0.000 0.426 38 V N 3.300 123.245 119.914 0.052 0.000 2.444 38 V HA 0.867 4.987 4.120 0.000 0.000 0.294 38 V C 0.728 176.840 176.094 0.031 0.000 1.022 38 V CA 0.370 62.689 62.300 0.032 0.000 0.850 38 V CB 1.433 33.267 31.823 0.018 0.000 0.992 38 V HN 1.317 nan 8.190 nan 0.000 0.426 39 G N 2.319 111.135 108.800 0.027 0.000 2.448 39 G HA2 0.503 4.463 3.960 0.000 0.000 0.324 39 G HA3 0.503 4.463 3.960 0.000 0.000 0.324 39 G C 0.378 175.290 174.900 0.019 0.000 1.203 39 G CA -0.231 44.883 45.100 0.024 0.000 0.954 39 G HN 0.685 nan 8.290 nan 0.000 0.480 40 D N -0.008 120.401 120.400 0.015 0.000 2.249 40 D HA 0.122 4.762 4.640 0.000 0.000 0.205 40 D C 1.567 177.878 176.300 0.018 0.000 0.962 40 D CA 1.186 55.195 54.000 0.014 0.000 0.860 40 D CB 0.131 40.936 40.800 0.009 0.000 0.955 40 D HN 1.214 nan 8.370 nan 0.000 0.505 41 G N 0.687 109.499 108.800 0.021 0.000 2.255 41 G HA2 -0.260 3.700 3.960 0.000 0.000 0.196 41 G HA3 -0.260 3.700 3.960 0.000 0.000 0.196 41 G C 0.806 175.716 174.900 0.017 0.000 0.998 41 G CA 0.353 45.474 45.100 0.035 0.000 0.656 41 G HN 0.502 nan 8.290 nan 0.000 0.490 42 N N 0.433 119.131 118.700 -0.004 0.000 3.046 42 N HA 0.252 4.992 4.740 0.000 0.000 0.240 42 N C 1.440 176.928 175.510 -0.036 0.000 1.017 42 N CA 1.406 54.441 53.050 -0.024 0.000 1.126 42 N CB 0.314 38.794 38.487 -0.012 0.000 1.642 42 N HN 0.664 nan 8.380 nan 0.000 0.548 43 G N 0.998 109.785 108.800 -0.021 0.000 5.077 43 G HA2 0.419 4.379 3.960 0.000 0.000 0.230 43 G HA3 0.419 4.379 3.960 0.000 0.000 0.230 43 G C -0.736 174.158 174.900 -0.010 0.000 0.924 43 G CA -0.277 44.811 45.100 -0.021 0.000 0.770 43 G HN 0.114 nan 8.290 nan 0.000 0.512 44 R N -0.007 120.491 120.500 -0.004 0.000 2.510 44 R HA 0.582 4.922 4.340 0.000 0.000 0.287 44 R C -0.851 175.456 176.300 0.013 0.000 1.084 44 R CA -0.537 55.566 56.100 0.005 0.000 0.934 44 R CB 2.650 32.953 30.300 0.006 0.000 1.201 44 R HN 0.198 nan 8.270 nan 0.000 0.431 45 V N -1.079 118.848 119.914 0.022 0.000 3.160 45 V HA 1.032 5.152 4.120 0.000 0.000 0.310 45 V C -0.257 175.874 176.094 0.062 0.000 1.181 45 V CA -1.082 61.241 62.300 0.039 0.000 1.047 45 V CB 2.344 34.189 31.823 0.036 0.000 1.068 45 V HN 0.819 nan 8.190 nan 0.000 0.441 46 G N 1.306 110.161 108.800 0.091 0.000 2.020 46 G HA2 0.513 4.473 3.960 0.000 0.000 0.304 46 G HA3 0.513 4.473 3.960 0.000 0.000 0.304 46 G C -1.136 173.842 174.900 0.130 0.000 1.500 46 G CA -0.518 44.649 45.100 0.112 0.000 1.120 46 G HN 1.513 nan 8.290 nan 0.000 0.555 47 F N 1.762 121.711 119.950 -0.002 0.000 2.484 47 F HA 0.746 5.273 4.527 0.000 0.000 0.360 47 F C 0.422 176.241 175.800 0.031 0.000 1.101 47 F CA -1.707 56.298 58.000 0.009 0.000 1.251 47 F CB 1.511 40.506 39.000 -0.008 0.000 1.132 47 F HN 0.493 nan 8.300 nan 0.000 0.570 48 G N 3.771 112.527 108.800 -0.074 0.000 2.557 48 G HA2 0.430 4.390 3.960 0.000 0.000 0.310 48 G HA3 0.430 4.390 3.960 0.000 0.000 0.310 48 G C -2.431 172.498 174.900 0.047 0.000 1.328 48 G CA -0.659 44.358 45.100 -0.138 0.000 0.945 48 G HN 0.827 nan 8.290 nan 0.000 0.494 49 Y N 2.310 122.542 120.300 -0.112 0.000 2.335 49 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 49 Y C 0.224 176.115 175.900 -0.014 0.000 0.977 49 Y CA -0.993 57.103 58.100 -0.006 0.000 1.114 49 Y CB 1.917 40.409 38.460 0.053 0.000 1.182 49 Y HN 0.703 nan 8.280 nan 0.000 0.463 50 G N 5.899 114.419 108.800 -0.466 0.000 2.659 50 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 50 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 50 G C -1.970 172.668 174.900 -0.438 0.000 1.369 50 G CA -1.296 43.560 45.100 -0.407 0.000 0.937 50 G HN 0.626 nan 8.290 nan 0.000 0.485 51 K N -0.482 119.738 120.400 -0.300 0.000 2.385 51 K HA 0.912 5.232 4.320 0.000 0.000 0.248 51 K C -0.854 175.717 176.600 -0.049 0.000 0.955 51 K CA -1.019 55.172 56.287 -0.160 0.000 0.816 51 K CB 2.783 35.191 32.500 -0.153 0.000 1.250 51 K HN 1.142 nan 8.250 nan 0.000 0.434 52 A N 0.989 123.832 122.820 0.038 0.000 2.597 52 A HA 0.321 4.641 4.320 0.000 0.000 0.292 52 A C 0.307 177.989 177.584 0.164 0.000 1.057 52 A CA -0.842 51.235 52.037 0.067 0.000 0.674 52 A CB 1.638 20.662 19.000 0.041 0.000 1.278 52 A HN 0.887 nan 8.150 nan 0.000 0.416 53 R N 0.228 120.816 120.500 0.146 0.000 2.091 53 R HA -0.093 4.247 4.340 0.000 0.000 0.238 53 R C -0.180 176.335 176.300 0.358 0.000 1.136 53 R CA 1.563 57.795 56.100 0.221 0.000 0.959 53 R CB 0.006 30.402 30.300 0.162 0.000 0.856 53 R HN 0.740 nan 8.270 nan 0.000 0.437 54 E N 0.704 121.034 120.200 0.216 0.000 2.301 54 E HA 0.042 4.392 4.350 0.000 0.000 0.275 54 E C 1.463 178.047 176.600 -0.026 0.000 1.030 54 E CA -0.104 56.368 56.400 0.120 0.000 0.852 54 E CB 1.920 31.639 29.700 0.033 0.000 1.060 54 E HN -0.024 nan 8.360 nan 0.000 0.401 55 V N 3.520 123.182 119.914 -0.420 0.000 2.287 55 V HA -0.193 3.927 4.120 0.000 0.000 0.248 55 V C -0.609 175.303 176.094 -0.304 0.000 1.053 55 V CA 1.876 63.714 62.300 -0.770 0.000 1.027 55 V CB -1.653 29.599 31.823 -0.952 0.000 0.646 55 V HN 0.620 nan 8.190 nan 0.000 0.447 56 P HA -0.100 nan 4.420 nan 0.000 0.215 56 P C 1.788 179.048 177.300 -0.068 0.000 1.157 56 P CA 2.088 65.121 63.100 -0.111 0.000 0.856 56 P CB -0.061 31.586 31.700 -0.090 0.000 0.786 57 A N 1.057 123.848 122.820 -0.048 0.000 1.927 57 A HA -0.207 4.113 4.320 0.000 0.000 0.220 57 A C 2.562 180.131 177.584 -0.024 0.000 1.185 57 A CA 2.788 54.811 52.037 -0.023 0.000 0.639 57 A CB -1.661 17.340 19.000 0.001 0.000 0.820 57 A HN 0.270 nan 8.150 nan 0.000 0.451 58 A N -0.073 122.736 122.820 -0.020 0.000 1.883 58 A HA -0.116 4.204 4.320 0.000 0.000 0.217 58 A C 2.147 179.706 177.584 -0.043 0.000 1.186 58 A CA 1.616 53.636 52.037 -0.027 0.000 0.624 58 A CB -0.656 18.349 19.000 0.008 0.000 0.822 58 A HN 0.547 nan 8.150 nan 0.000 0.444 59 I N -1.069 119.479 120.570 -0.037 0.000 2.142 59 I HA -0.307 3.863 4.170 0.000 0.000 0.240 59 I C 2.792 178.893 176.117 -0.027 0.000 1.078 59 I CA 1.955 63.239 61.300 -0.027 0.000 1.343 59 I CB -0.602 37.380 38.000 -0.030 0.000 1.046 59 I HN 0.384 nan 8.210 nan 0.000 0.405 60 Q N 1.885 121.667 119.800 -0.030 0.000 2.112 60 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 60 Q C 2.040 178.024 176.000 -0.028 0.000 0.987 60 Q CA 2.369 58.157 55.803 -0.026 0.000 0.858 60 Q CB -0.227 28.496 28.738 -0.025 0.000 0.905 60 Q HN 0.618 nan 8.270 nan 0.000 0.420 61 K N -1.600 118.780 120.400 -0.034 0.000 2.228 61 K HA 0.122 4.442 4.320 0.000 0.000 0.202 61 K C 1.807 178.378 176.600 -0.049 0.000 1.051 61 K CA 1.060 57.323 56.287 -0.040 0.000 0.960 61 K CB -0.165 32.310 32.500 -0.043 0.000 0.743 61 K HN 0.145 nan 8.250 nan 0.000 0.458 62 A N 1.117 123.906 122.820 -0.051 0.000 2.119 62 A HA 0.073 4.393 4.320 0.000 0.000 0.216 62 A C 2.052 179.618 177.584 -0.031 0.000 1.152 62 A CA 0.630 52.637 52.037 -0.051 0.000 0.708 62 A CB -0.320 18.655 19.000 -0.041 0.000 0.805 62 A HN 0.196 nan 8.150 nan 0.000 0.460 63 M N -0.487 119.099 119.600 -0.024 0.000 2.156 63 M HA -0.085 4.395 4.480 0.000 0.000 0.264 63 M C 2.014 178.299 176.300 -0.025 0.000 1.067 63 M CA 1.878 57.168 55.300 -0.017 0.000 1.131 63 M CB -1.286 31.306 32.600 -0.013 0.000 1.368 63 M HN 0.693 nan 8.290 nan 0.000 0.416 64 E N 1.205 121.387 120.200 -0.030 0.000 2.049 64 E HA -0.221 4.129 4.350 0.000 0.000 0.198 64 E C 1.832 178.406 176.600 -0.044 0.000 1.007 64 E CA 1.821 58.202 56.400 -0.032 0.000 0.809 64 E CB -0.008 29.673 29.700 -0.032 0.000 0.749 64 E HN 0.215 nan 8.360 nan 0.000 0.450 65 K N 0.458 120.823 120.400 -0.058 0.000 2.103 65 K HA -0.116 4.204 4.320 0.000 0.000 0.207 65 K C 2.140 178.678 176.600 -0.104 0.000 1.048 65 K CA 1.323 57.559 56.287 -0.086 0.000 0.930 65 K CB -0.725 31.714 32.500 -0.103 0.000 0.716 65 K HN 0.328 nan 8.250 nan 0.000 0.444 66 A N 1.700 124.474 122.820 -0.078 0.000 1.854 66 A HA -0.127 4.193 4.320 0.000 0.000 0.214 66 A C 2.344 179.905 177.584 -0.038 0.000 1.192 66 A CA 1.268 53.267 52.037 -0.062 0.000 0.611 66 A CB -0.436 18.554 19.000 -0.017 0.000 0.832 66 A HN 0.222 nan 8.150 nan 0.000 0.442 67 R N -0.610 119.875 120.500 -0.026 0.000 2.094 67 R HA -0.055 4.285 4.340 0.000 0.000 0.239 67 R C 0.458 176.744 176.300 -0.022 0.000 1.137 67 R CA 1.054 57.144 56.100 -0.017 0.000 0.943 67 R CB -0.259 30.032 30.300 -0.015 0.000 0.850 67 R HN 0.248 nan 8.270 nan 0.000 0.433 68 R N 2.060 122.541 120.500 -0.032 0.000 2.543 68 R HA 0.035 4.375 4.340 0.000 0.000 0.277 68 R C -0.313 175.962 176.300 -0.042 0.000 1.074 68 R CA -0.098 55.983 56.100 -0.032 0.000 1.076 68 R CB -0.017 30.262 30.300 -0.035 0.000 0.993 68 R HN 0.341 nan 8.270 nan 0.000 0.459 69 N N 1.093 119.775 118.700 -0.029 0.000 2.522 69 N HA -0.189 4.551 4.740 0.000 0.000 0.281 69 N C -0.177 175.321 175.510 -0.021 0.000 1.267 69 N CA 0.720 53.754 53.050 -0.027 0.000 0.675 69 N CB -0.780 37.680 38.487 -0.045 0.000 0.890 69 N HN 0.549 nan 8.380 nan 0.000 0.542 70 M N 0.299 119.898 119.600 -0.002 0.000 2.318 70 M HA 0.603 5.083 4.480 0.000 0.000 0.213 70 M C 0.422 176.739 176.300 0.029 0.000 0.872 70 M CA -0.494 54.816 55.300 0.016 0.000 1.879 70 M CB 0.616 33.224 32.600 0.013 0.000 1.114 70 M HN 0.413 nan 8.290 nan 0.000 0.908 71 I N -0.165 120.420 120.570 0.025 0.000 2.721 71 I HA 0.189 4.359 4.170 0.000 0.000 0.292 71 I C -2.182 173.943 176.117 0.013 0.000 1.674 71 I CA -0.497 60.817 61.300 0.024 0.000 0.993 71 I CB 2.009 40.030 38.000 0.035 0.000 1.448 71 I HN 0.572 nan 8.210 nan 0.000 0.500 72 N N 5.219 123.925 118.700 0.009 0.000 2.469 72 N HA 0.538 5.278 4.740 0.000 0.000 0.253 72 N C -1.287 174.222 175.510 -0.002 0.000 0.970 72 N CA -0.292 52.760 53.050 0.002 0.000 0.940 72 N CB 2.154 40.642 38.487 0.002 0.000 1.128 72 N HN 0.236 nan 8.380 nan 0.000 0.503 73 V N 1.409 121.318 119.914 -0.009 0.000 2.370 73 V HA 0.538 4.658 4.120 0.000 0.000 0.283 73 V C 0.322 176.404 176.094 -0.020 0.000 1.023 73 V CA -1.197 61.093 62.300 -0.017 0.000 0.857 73 V CB 1.357 33.163 31.823 -0.028 0.000 0.985 73 V HN 0.758 nan 8.190 nan 0.000 0.443 74 A N 6.844 129.656 122.820 -0.014 0.000 2.752 74 A HA 0.318 4.638 4.320 0.000 0.000 0.292 74 A C 0.004 177.575 177.584 -0.022 0.000 1.597 74 A CA 0.173 52.203 52.037 -0.012 0.000 1.241 74 A CB -0.700 18.300 19.000 0.001 0.000 1.061 74 A HN 0.795 nan 8.150 nan 0.000 0.576 75 L N 2.754 123.957 121.223 -0.034 0.000 2.261 75 L HA 0.154 4.494 4.340 0.000 0.000 0.289 75 L C 0.455 177.299 176.870 -0.044 0.000 1.059 75 L CA -0.564 54.245 54.840 -0.051 0.000 0.816 75 L CB 0.787 42.801 42.059 -0.075 0.000 1.191 75 L HN 0.773 nan 8.230 nan 0.000 0.431 76 N N 5.102 123.780 118.700 -0.036 0.000 2.399 76 N HA 0.036 4.776 4.740 0.000 0.000 0.259 76 N C 0.752 176.239 175.510 -0.037 0.000 1.160 76 N CA 0.388 53.422 53.050 -0.026 0.000 0.946 76 N CB 0.296 38.776 38.487 -0.010 0.000 1.156 76 N HN 0.726 nan 8.380 nan 0.000 0.489 77 N N 2.855 121.534 118.700 -0.035 0.000 3.084 77 N HA -0.271 4.469 4.740 0.000 0.000 0.197 77 N C 0.411 175.874 175.510 -0.078 0.000 0.452 77 N CA 2.248 55.276 53.050 -0.037 0.000 1.891 77 N CB -1.511 36.964 38.487 -0.019 0.000 1.456 77 N HN 0.614 nan 8.380 nan 0.000 0.380 78 G N -0.063 108.683 108.800 -0.090 0.000 3.581 78 G HA2 0.312 4.272 3.960 0.000 0.000 0.248 78 G HA3 0.312 4.272 3.960 0.000 0.000 0.248 78 G C 0.244 175.052 174.900 -0.153 0.000 1.037 78 G CA 1.112 46.096 45.100 -0.193 0.000 0.902 78 G HN 0.755 nan 8.290 nan 0.000 0.512 79 T N 0.133 114.635 114.554 -0.088 0.000 2.768 79 T HA 0.673 5.023 4.350 0.000 0.000 0.268 79 T C -0.372 174.281 174.700 -0.078 0.000 0.969 79 T CA -0.567 61.490 62.100 -0.071 0.000 1.008 79 T CB 0.684 69.527 68.868 -0.041 0.000 1.371 79 T HN -0.011 nan 8.240 nan 0.000 0.587 80 L N 2.028 123.201 121.223 -0.083 0.000 2.399 80 L HA 0.430 4.770 4.340 0.000 0.000 0.266 80 L C 1.631 178.466 176.870 -0.058 0.000 1.114 80 L CA -0.525 54.255 54.840 -0.101 0.000 0.804 80 L CB 0.614 42.574 42.059 -0.165 0.000 1.146 80 L HN 0.713 nan 8.230 nan 0.000 0.451 81 Q N 0.895 120.678 119.800 -0.028 0.000 2.170 81 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 81 Q C -0.077 176.007 176.000 0.141 0.000 0.976 81 Q CA 1.417 57.256 55.803 0.060 0.000 0.858 81 Q CB 0.180 28.989 28.738 0.119 0.000 0.907 81 Q HN 0.701 nan 8.270 nan 0.000 0.433 82 H N -4.604 114.433 119.070 -0.056 0.000 2.935 82 H HA 0.260 4.816 4.556 0.000 0.000 0.297 82 H C -3.144 172.125 175.328 -0.098 0.000 1.423 82 H CA -1.918 54.095 56.048 -0.057 0.000 1.161 82 H CB 0.303 30.042 29.762 -0.038 0.000 1.841 82 H HN -0.227 nan 8.280 nan 0.000 0.506 83 P HA 0.115 nan 4.420 nan 0.000 0.267 83 P C 0.288 177.328 177.300 -0.433 0.000 1.209 83 P CA 0.087 62.985 63.100 -0.336 0.000 0.763 83 P CB 1.243 32.850 31.700 -0.153 0.000 0.816 84 V N 1.008 120.602 119.914 -0.533 0.000 3.234 84 V HA 0.665 4.785 4.120 0.000 0.000 0.317 84 V C 0.129 176.032 176.094 -0.318 0.000 1.147 84 V CA -0.917 61.161 62.300 -0.370 0.000 1.037 84 V CB 1.853 33.476 31.823 -0.333 0.000 1.148 84 V HN 0.434 nan 8.190 nan 0.000 0.455 85 K N 0.333 120.662 120.400 -0.118 0.000 3.394 85 K HA 0.448 4.768 4.320 0.000 0.000 0.166 85 K C 0.204 176.819 176.600 0.024 0.000 1.063 85 K CA 0.166 56.459 56.287 0.010 0.000 0.764 85 K CB 0.280 32.885 32.500 0.176 0.000 0.870 85 K HN 1.256 nan 8.250 nan 0.000 0.556 86 G N 0.437 109.220 108.800 -0.028 0.000 2.732 86 G HA2 0.345 4.305 3.960 0.000 0.000 0.244 86 G HA3 0.345 4.305 3.960 0.000 0.000 0.244 86 G C -0.777 174.139 174.900 0.027 0.000 1.226 86 G CA -0.075 45.020 45.100 -0.008 0.000 0.860 86 G HN 0.252 nan 8.290 nan 0.000 0.583 87 V N -0.109 119.830 119.914 0.041 0.000 3.234 87 V HA 0.661 4.781 4.120 0.000 0.000 0.280 87 V C -1.741 174.418 176.094 0.109 0.000 1.580 87 V CA -0.865 61.475 62.300 0.066 0.000 1.032 87 V CB 2.213 34.076 31.823 0.067 0.000 1.203 87 V HN 1.280 nan 8.190 nan 0.000 0.459 88 H N 2.803 121.862 119.070 -0.017 0.000 3.140 88 H HA 0.452 5.008 4.556 0.000 0.000 0.336 88 H C -0.185 175.130 175.328 -0.021 0.000 1.142 88 H CA 0.828 56.861 56.048 -0.026 0.000 1.308 88 H CB 2.121 31.849 29.762 -0.057 0.000 1.970 88 H HN 1.121 nan 8.280 nan 0.000 0.521 89 T N 2.297 116.661 114.554 -0.316 0.000 11.961 89 T HA -0.235 4.115 4.350 0.000 0.000 0.549 89 T C 1.168 175.844 174.700 -0.039 0.000 1.324 89 T CA 1.399 63.422 62.100 -0.129 0.000 2.950 89 T CB -1.397 67.499 68.868 0.048 0.000 2.631 89 T HN 0.873 nan 8.240 nan 0.000 0.279 90 G N 0.620 109.421 108.800 0.001 0.000 3.383 90 G HA2 0.419 4.379 3.960 0.000 0.000 0.251 90 G HA3 0.419 4.379 3.960 0.000 0.000 0.251 90 G C 0.103 175.026 174.900 0.039 0.000 1.203 90 G CA 0.882 45.989 45.100 0.013 0.000 0.852 90 G HN 0.816 nan 8.290 nan 0.000 0.531 91 S N 0.772 116.504 115.700 0.053 0.000 2.520 91 S HA 0.488 4.958 4.470 0.000 0.000 0.324 91 S C 0.070 174.723 174.600 0.088 0.000 1.069 91 S CA -0.886 57.355 58.200 0.068 0.000 1.121 91 S CB 0.333 63.561 63.200 0.046 0.000 0.971 91 S HN 0.303 nan 8.310 nan 0.000 0.463 92 R N 3.321 123.910 120.500 0.147 0.000 2.312 92 R HA 0.578 4.918 4.340 0.000 0.000 0.311 92 R C -0.995 175.380 176.300 0.125 0.000 1.004 92 R CA -0.649 55.568 56.100 0.195 0.000 0.902 92 R CB 1.326 31.824 30.300 0.331 0.000 1.073 92 R HN 0.394 nan 8.270 nan 0.000 0.457 93 V N 3.817 123.758 119.914 0.045 0.000 2.656 93 V HA 0.430 4.550 4.120 0.000 0.000 0.307 93 V C -1.006 175.076 176.094 -0.020 0.000 1.051 93 V CA -0.900 61.357 62.300 -0.072 0.000 0.893 93 V CB 2.010 33.789 31.823 -0.073 0.000 0.999 93 V HN 0.662 nan 8.190 nan 0.000 0.426 94 F N 5.339 125.134 119.950 -0.259 0.000 2.445 94 F HA 0.780 5.307 4.527 0.000 0.000 0.348 94 F C -0.444 175.269 175.800 -0.144 0.000 1.125 94 F CA -0.596 57.305 58.000 -0.166 0.000 0.983 94 F CB 1.589 40.493 39.000 -0.160 0.000 1.198 94 F HN 0.464 nan 8.300 nan 0.000 0.436 95 M N 5.656 124.854 119.600 -0.670 0.000 2.268 95 M HA 0.401 4.881 4.480 0.000 0.000 0.344 95 M C -1.078 174.788 176.300 -0.723 0.000 1.106 95 M CA -0.191 54.798 55.300 -0.519 0.000 1.010 95 M CB 1.673 34.076 32.600 -0.329 0.000 1.649 95 M HN 0.709 nan 8.290 nan 0.000 0.443 96 Q N 5.807 125.354 119.800 -0.423 0.000 2.305 96 Q HA 0.569 4.909 4.340 0.000 0.000 0.271 96 Q C -2.663 173.261 176.000 -0.126 0.000 1.046 96 Q CA -2.039 53.596 55.803 -0.280 0.000 0.798 96 Q CB 2.499 31.189 28.738 -0.080 0.000 1.286 96 Q HN 0.298 nan 8.270 nan 0.000 0.435 97 P HA 0.098 nan 4.420 nan 0.000 0.271 97 P C -1.164 176.125 177.300 -0.018 0.000 1.226 97 P CA 0.256 63.322 63.100 -0.056 0.000 0.765 97 P CB 1.168 32.842 31.700 -0.044 0.000 0.835 98 A N 3.327 126.140 122.820 -0.011 0.000 2.261 98 A HA 0.545 4.865 4.320 0.000 0.000 0.323 98 A C 0.507 178.096 177.584 0.009 0.000 1.107 98 A CA -0.560 51.480 52.037 0.006 0.000 0.883 98 A CB 0.547 19.553 19.000 0.010 0.000 1.251 98 A HN 0.527 nan 8.150 nan 0.000 0.502 99 S N -0.724 114.985 115.700 0.014 0.000 2.600 99 S HA 0.156 4.626 4.470 0.000 0.000 0.265 99 S C 0.089 174.700 174.600 0.018 0.000 1.325 99 S CA -0.313 57.896 58.200 0.015 0.000 1.002 99 S CB 0.102 63.311 63.200 0.015 0.000 0.921 99 S HN 0.565 nan 8.310 nan 0.000 0.554 100 E N 0.848 121.059 120.200 0.019 0.000 2.238 100 E HA 0.323 4.673 4.350 0.000 0.000 0.264 100 E C 0.926 177.539 176.600 0.022 0.000 1.136 100 E CA 0.679 57.093 56.400 0.024 0.000 0.929 100 E CB 0.108 29.822 29.700 0.023 0.000 1.010 100 E HN 0.950 nan 8.360 nan 0.000 0.440 101 G N 3.028 111.844 108.800 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 1.149 176.059 174.900 0.016 0.000 0.996 101 G CA 0.139 45.250 45.100 0.018 0.000 0.645 101 G HN 0.522 nan 8.290 nan 0.000 0.498 102 T N 1.007 115.573 114.554 0.019 0.000 2.881 102 T HA 0.358 4.708 4.350 0.000 0.000 0.270 102 T C 1.809 176.519 174.700 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 68.405 68.868 0.018 0.000 0.871 102 T HN 2.225 nan 8.240 nan 0.000 0.479 103 G N 0.964 109.778 108.800 0.022 0.000 2.758 103 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 103 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 103 G C -0.418 174.497 174.900 0.024 0.000 1.389 103 G CA -0.501 44.612 45.100 0.021 0.000 0.845 103 G HN 0.577 nan 8.290 nan 0.000 0.572 104 I N 1.056 121.642 120.570 0.026 0.000 2.347 104 I HA 0.493 4.663 4.170 0.000 0.000 0.294 104 I C 0.384 176.506 176.117 0.010 0.000 1.090 104 I CA -0.753 60.559 61.300 0.021 0.000 1.314 104 I CB -0.218 37.801 38.000 0.031 0.000 1.423 104 I HN 0.383 nan 8.210 nan 0.000 0.503 105 I N 8.801 129.374 120.570 0.006 0.000 2.412 105 I HA 0.512 4.682 4.170 0.000 0.000 0.279 105 I C 0.017 176.133 176.117 -0.003 0.000 1.063 105 I CA -0.108 61.194 61.300 0.004 0.000 1.193 105 I CB 0.669 38.675 38.000 0.009 0.000 1.370 105 I HN 0.650 nan 8.210 nan 0.000 0.479 106 A N 4.096 126.912 122.820 -0.007 0.000 2.594 106 A HA 0.863 5.183 4.320 0.000 0.000 0.291 106 A C 0.105 177.681 177.584 -0.014 0.000 1.105 106 A CA -0.412 51.616 52.037 -0.016 0.000 0.694 106 A CB 0.979 19.963 19.000 -0.025 0.000 1.291 106 A HN 0.587 nan 8.150 nan 0.000 0.410 107 G N -0.193 108.595 108.800 -0.020 0.000 2.447 107 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 107 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 107 G C 1.094 175.988 174.900 -0.011 0.000 1.455 107 G CA 0.444 45.536 45.100 -0.013 0.000 1.061 107 G HN 1.436 nan 8.290 nan 0.000 0.545 108 G N -0.088 108.708 108.800 -0.007 0.000 2.813 108 G HA2 0.114 4.074 3.960 0.000 0.000 0.208 108 G HA3 0.114 4.074 3.960 0.000 0.000 0.208 108 G C 2.055 176.951 174.900 -0.008 0.000 1.395 108 G CA 2.201 47.299 45.100 -0.004 0.000 0.849 108 G HN 1.101 nan 8.290 nan 0.000 0.617 109 A N -0.469 122.344 122.820 -0.012 0.000 2.032 109 A HA -0.084 4.236 4.320 0.000 0.000 0.221 109 A C 2.473 180.038 177.584 -0.031 0.000 1.165 109 A CA 2.171 54.196 52.037 -0.020 0.000 0.645 109 A CB -0.410 18.571 19.000 -0.033 0.000 0.807 109 A HN 0.370 nan 8.150 nan 0.000 0.453 110 M N -0.004 119.575 119.600 -0.035 0.000 2.115 110 M HA -0.241 4.239 4.480 0.000 0.000 0.258 110 M C 2.432 178.712 176.300 -0.033 0.000 1.071 110 M CA 2.520 57.794 55.300 -0.044 0.000 1.100 110 M CB -1.166 31.407 32.600 -0.045 0.000 1.292 110 M HN 0.742 nan 8.290 nan 0.000 0.415 111 R N 0.442 120.930 120.500 -0.020 0.000 2.081 111 R HA -0.015 4.325 4.340 0.000 0.000 0.235 111 R C 2.186 178.485 176.300 -0.002 0.000 1.131 111 R CA 1.650 57.744 56.100 -0.009 0.000 0.960 111 R CB -1.176 29.122 30.300 -0.002 0.000 0.856 111 R HN 0.280 nan 8.270 nan 0.000 0.436 112 A N 1.846 124.666 122.820 -0.000 0.000 1.954 112 A HA -0.243 4.077 4.320 0.000 0.000 0.222 112 A C 2.498 180.089 177.584 0.012 0.000 1.199 112 A CA 2.696 54.739 52.037 0.009 0.000 0.657 112 A CB -0.933 18.074 19.000 0.012 0.000 0.823 112 A HN 0.437 nan 8.150 nan 0.000 0.463 113 V N -2.508 117.406 119.914 -0.000 0.000 2.535 113 V HA 0.011 4.131 4.120 0.000 0.000 0.246 113 V C 2.166 178.257 176.094 -0.004 0.000 1.045 113 V CA 1.561 63.861 62.300 0.001 0.000 1.058 113 V CB -0.645 31.166 31.823 -0.019 0.000 0.689 113 V HN 0.441 nan 8.190 nan 0.000 0.461 114 L N 0.312 121.526 121.223 -0.014 0.000 2.201 114 L HA -0.071 4.269 4.340 0.000 0.000 0.212 114 L C 2.950 179.827 176.870 0.012 0.000 1.105 114 L CA 1.994 56.825 54.840 -0.016 0.000 0.775 114 L CB -0.559 41.485 42.059 -0.024 0.000 0.913 114 L HN 0.496 nan 8.230 nan 0.000 0.440 115 E N 0.598 120.815 120.200 0.028 0.000 2.028 115 E HA -0.163 4.187 4.350 0.000 0.000 0.190 115 E C 2.145 178.783 176.600 0.064 0.000 0.984 115 E CA 1.911 58.346 56.400 0.059 0.000 0.800 115 E CB 0.085 29.809 29.700 0.040 0.000 0.758 115 E HN 0.382 nan 8.360 nan 0.000 0.448 116 V N -0.947 118.991 119.914 0.040 0.000 2.809 116 V HA 0.070 4.190 4.120 0.000 0.000 0.256 116 V C 2.329 178.439 176.094 0.027 0.000 1.080 116 V CA 1.463 63.785 62.300 0.037 0.000 1.102 116 V CB -0.763 31.079 31.823 0.031 0.000 0.705 116 V HN 0.259 nan 8.190 nan 0.000 0.475 117 A N 0.564 123.391 122.820 0.012 0.000 2.015 117 A HA 0.355 4.675 4.320 0.000 0.000 0.219 117 A C 2.243 179.807 177.584 -0.033 0.000 1.163 117 A CA 1.737 53.768 52.037 -0.010 0.000 0.646 117 A CB -0.739 18.246 19.000 -0.025 0.000 0.806 117 A HN 1.666 nan 8.150 nan 0.000 0.448 118 G N -2.531 106.249 108.800 -0.034 0.000 2.211 118 G HA2 -0.137 3.823 3.960 0.000 0.000 0.201 118 G HA3 -0.137 3.823 3.960 0.000 0.000 0.201 118 G C 0.136 174.803 174.900 -0.389 0.000 0.997 118 G CA -0.108 44.919 45.100 -0.122 0.000 0.652 118 G HN 0.920 nan 8.290 nan 0.000 0.500 119 V N 1.403 121.194 119.914 -0.204 0.000 2.637 119 V HA 0.520 4.640 4.120 0.000 0.000 0.296 119 V C 1.225 177.290 176.094 -0.049 0.000 1.046 119 V CA 0.212 62.393 62.300 -0.199 0.000 1.066 119 V CB 1.161 32.934 31.823 -0.084 0.000 0.968 119 V HN 0.323 nan 8.190 nan 0.000 0.483 120 H N 1.517 120.576 119.070 -0.018 0.000 3.091 120 H HA 0.299 4.855 4.556 0.000 0.000 0.249 120 H C -0.120 175.200 175.328 -0.014 0.000 0.985 120 H CA -0.157 55.883 56.048 -0.014 0.000 1.177 120 H CB 0.575 30.331 29.762 -0.010 0.000 1.456 120 H HN 0.565 nan 8.280 nan 0.000 0.467 121 N N 1.423 120.175 118.700 0.087 0.000 2.609 121 N HA 0.364 5.104 4.740 0.000 0.000 0.268 121 N C -1.011 174.503 175.510 0.007 0.000 1.106 121 N CA -0.124 52.952 53.050 0.043 0.000 0.823 121 N CB 2.770 41.282 38.487 0.043 0.000 1.263 121 N HN -0.020 nan 8.380 nan 0.000 0.533 122 V N -0.941 118.973 119.914 -0.001 0.000 2.817 122 V HA 0.580 4.700 4.120 0.000 0.000 0.303 122 V C -0.898 175.188 176.094 -0.014 0.000 1.151 122 V CA -1.253 61.033 62.300 -0.023 0.000 0.929 122 V CB 1.566 33.357 31.823 -0.053 0.000 1.030 122 V HN 0.240 nan 8.190 nan 0.000 0.427 123 L N 2.000 123.220 121.223 -0.006 0.000 2.360 123 L HA 1.013 5.353 4.340 0.000 0.000 0.265 123 L C 0.332 177.220 176.870 0.031 0.000 1.066 123 L CA -0.679 54.171 54.840 0.016 0.000 0.929 123 L CB 0.433 42.514 42.059 0.036 0.000 1.306 123 L HN 0.941 nan 8.230 nan 0.000 0.434 124 A N 2.229 125.049 122.820 0.000 0.000 2.325 124 A HA 0.890 5.210 4.320 0.000 0.000 0.333 124 A C -0.304 177.283 177.584 0.006 0.000 1.155 124 A CA -0.657 51.381 52.037 0.002 0.000 0.814 124 A CB 1.491 20.441 19.000 -0.083 0.000 1.206 124 A HN 0.513 nan 8.150 nan 0.000 0.482 125 K N 1.501 121.912 120.400 0.018 0.000 2.502 125 K HA 0.684 5.004 4.320 0.000 0.000 0.254 125 K C -0.688 175.720 176.600 -0.320 0.000 0.947 125 K CA 0.039 56.268 56.287 -0.096 0.000 0.834 125 K CB 1.242 33.705 32.500 -0.062 0.000 1.112 125 K HN 0.927 nan 8.250 nan 0.000 0.427 126 A N 4.494 127.155 122.820 -0.264 0.000 2.303 126 A HA 0.772 5.093 4.320 0.000 0.000 0.317 126 A C -1.194 176.248 177.584 -0.238 0.000 1.149 126 A CA -0.552 51.290 52.037 -0.324 0.000 0.822 126 A CB 0.131 19.050 19.000 -0.134 0.000 1.131 126 A HN 0.812 nan 8.150 nan 0.000 0.493 127 Y N -1.455 118.861 120.300 0.027 0.000 2.638 127 Y HA 0.723 5.273 4.550 0.000 0.000 0.335 127 Y C 0.652 176.557 175.900 0.009 0.000 1.155 127 Y CA -0.818 57.290 58.100 0.013 0.000 1.046 127 Y CB 0.871 39.335 38.460 0.005 0.000 1.303 127 Y HN 1.704 nan 8.280 nan 0.000 0.460 128 G N 0.813 109.742 108.800 0.215 0.000 2.955 128 G HA2 -0.187 3.773 3.960 0.000 0.000 0.230 128 G HA3 -0.187 3.773 3.960 0.000 0.000 0.230 128 G C -0.803 174.141 174.900 0.073 0.000 1.587 128 G CA -0.231 44.934 45.100 0.109 0.000 1.216 128 G HN 0.957 nan 8.290 nan 0.000 0.527 129 S N 1.469 117.206 115.700 0.061 0.000 2.422 129 S HA 0.526 4.996 4.470 0.000 0.000 0.298 129 S C 1.542 176.163 174.600 0.034 0.000 1.118 129 S CA 0.950 59.173 58.200 0.039 0.000 1.083 129 S CB 0.925 64.142 63.200 0.029 0.000 0.971 129 S HN 1.482 nan 8.310 nan 0.000 0.478 130 T N 1.843 116.414 114.554 0.028 0.000 3.148 130 T HA 0.044 4.394 4.350 0.000 0.000 0.253 130 T C 0.629 175.332 174.700 0.004 0.000 1.134 130 T CA -0.107 62.003 62.100 0.018 0.000 1.051 130 T CB -0.660 68.220 68.868 0.021 0.000 0.959 130 T HN 0.642 nan 8.240 nan 0.000 0.525 131 N N 3.596 122.297 118.700 0.003 0.000 2.359 131 N HA 0.027 4.767 4.740 0.000 0.000 0.261 131 N C -0.860 174.634 175.510 -0.026 0.000 1.267 131 N CA -1.083 51.962 53.050 -0.007 0.000 0.864 131 N CB 0.853 39.335 38.487 -0.008 0.000 1.063 131 N HN 0.034 nan 8.380 nan 0.000 0.474 132 P HA -0.228 nan 4.420 nan 0.000 0.211 132 P C 1.414 178.665 177.300 -0.083 0.000 1.179 132 P CA 1.552 64.628 63.100 -0.041 0.000 0.910 132 P CB 0.012 31.704 31.700 -0.014 0.000 0.785 133 I N -0.180 120.329 120.570 -0.102 0.000 2.227 133 I HA -0.299 3.871 4.170 0.000 0.000 0.250 133 I C 2.147 178.155 176.117 -0.182 0.000 1.087 133 I CA 1.731 62.927 61.300 -0.173 0.000 1.352 133 I CB -0.711 37.139 38.000 -0.249 0.000 1.043 133 I HN 0.058 nan 8.210 nan 0.000 0.425 134 N N -0.368 118.260 118.700 -0.120 0.000 2.432 134 N HA 0.021 4.761 4.740 0.000 0.000 0.174 134 N C 1.876 177.318 175.510 -0.113 0.000 1.037 134 N CA 0.626 53.621 53.050 -0.091 0.000 0.892 134 N CB 0.161 38.660 38.487 0.020 0.000 1.049 134 N HN 0.147 nan 8.380 nan 0.000 0.442 135 V N 1.386 121.243 119.914 -0.096 0.000 2.223 135 V HA -0.179 3.941 4.120 0.000 0.000 0.244 135 V C 2.460 178.462 176.094 -0.154 0.000 1.045 135 V CA 1.529 63.775 62.300 -0.090 0.000 1.000 135 V CB -0.730 31.055 31.823 -0.063 0.000 0.635 135 V HN 0.087 nan 8.190 nan 0.000 0.445 136 V N 0.561 120.361 119.914 -0.190 0.000 2.231 136 V HA -0.379 3.741 4.120 0.000 0.000 0.250 136 V C 2.626 178.466 176.094 -0.423 0.000 1.058 136 V CA 2.999 65.148 62.300 -0.251 0.000 1.022 136 V CB -0.635 31.053 31.823 -0.225 0.000 0.640 136 V HN 0.603 nan 8.190 nan 0.000 0.445 137 R N -0.311 119.788 120.500 -0.670 0.000 2.139 137 R HA -0.174 4.166 4.340 0.000 0.000 0.243 137 R C 2.180 178.201 176.300 -0.465 0.000 1.145 137 R CA 1.958 57.532 56.100 -0.877 0.000 0.976 137 R CB -0.584 29.124 30.300 -0.986 0.000 0.866 137 R HN 0.671 nan 8.270 nan 0.000 0.449 138 A N -0.358 122.293 122.820 -0.282 0.000 1.898 138 A HA -0.064 4.256 4.320 0.000 0.000 0.214 138 A C 2.131 179.648 177.584 -0.111 0.000 1.183 138 A CA 1.672 53.646 52.037 -0.105 0.000 0.622 138 A CB -0.686 18.300 19.000 -0.022 0.000 0.824 138 A HN 0.438 nan 8.150 nan 0.000 0.444 139 T N 0.659 115.129 114.554 -0.139 0.000 2.684 139 T HA -0.149 4.201 4.350 0.000 0.000 0.267 139 T C 1.814 176.444 174.700 -0.117 0.000 1.036 139 T CA 1.616 63.644 62.100 -0.120 0.000 1.148 139 T CB -0.467 68.331 68.868 -0.117 0.000 0.863 139 T HN 0.390 nan 8.240 nan 0.000 0.436 140 I N 1.705 122.187 120.570 -0.146 0.000 2.163 140 I HA -0.223 3.947 4.170 0.000 0.000 0.243 140 I C 2.733 178.806 176.117 -0.075 0.000 1.085 140 I CA 1.690 62.927 61.300 -0.104 0.000 1.347 140 I CB -0.435 37.493 38.000 -0.120 0.000 1.044 140 I HN 0.363 nan 8.210 nan 0.000 0.408 141 D N 1.021 121.371 120.400 -0.083 0.000 2.182 141 D HA -0.167 4.473 4.640 0.000 0.000 0.201 141 D C 2.021 178.298 176.300 -0.038 0.000 0.986 141 D CA 1.687 55.664 54.000 -0.038 0.000 0.847 141 D CB -0.130 40.661 40.800 -0.014 0.000 0.942 141 D HN 0.376 nan 8.370 nan 0.000 0.467 142 G N 1.368 110.131 108.800 -0.062 0.000 2.453 142 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 142 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 142 G C 2.050 176.894 174.900 -0.094 0.000 1.201 142 G CA 0.772 45.824 45.100 -0.081 0.000 0.784 142 G HN 0.357 nan 8.290 nan 0.000 0.545 143 L N 0.269 121.435 121.223 -0.094 0.000 2.189 143 L HA -0.101 4.239 4.340 0.000 0.000 0.214 143 L C 2.645 179.480 176.870 -0.059 0.000 1.097 143 L CA 1.204 55.991 54.840 -0.089 0.000 0.764 143 L CB -0.311 41.705 42.059 -0.073 0.000 0.900 143 L HN 0.329 nan 8.230 nan 0.000 0.436 144 E N -0.230 119.946 120.200 -0.040 0.000 2.358 144 E HA -0.125 4.225 4.350 0.000 0.000 0.195 144 E C 1.694 178.291 176.600 -0.006 0.000 1.010 144 E CA 0.254 56.645 56.400 -0.015 0.000 0.856 144 E CB 0.256 29.954 29.700 -0.003 0.000 0.795 144 E HN 0.478 nan 8.360 nan 0.000 0.504 145 N N 0.531 119.221 118.700 -0.017 0.000 2.336 145 N HA -0.018 4.722 4.740 0.000 0.000 0.177 145 N C 0.709 176.244 175.510 0.041 0.000 1.018 145 N CA 0.393 53.447 53.050 0.008 0.000 0.878 145 N CB -0.077 38.410 38.487 0.000 0.000 0.997 145 N HN 0.275 nan 8.380 nan 0.000 0.433 146 M N 2.091 121.683 119.600 -0.014 0.000 2.356 146 M HA 0.123 4.603 4.480 0.000 0.000 0.348 146 M C -0.986 175.393 176.300 0.132 0.000 1.595 146 M CA -0.146 55.186 55.300 0.054 0.000 1.095 146 M CB -0.380 32.102 32.600 -0.197 0.000 1.963 146 M HN -0.073 nan 8.290 nan 0.000 0.459 147 N N 2.621 121.452 118.700 0.218 0.000 2.430 147 N HA 0.453 5.193 4.740 0.000 0.000 0.292 147 N C -0.721 174.832 175.510 0.071 0.000 1.051 147 N CA -0.834 52.271 53.050 0.092 0.000 0.917 147 N CB 1.285 39.799 38.487 0.046 0.000 1.164 147 N HN 0.773 nan 8.380 nan 0.000 0.484 148 S N 0.793 116.516 115.700 0.039 0.000 2.579 148 S HA 0.175 4.645 4.470 0.000 0.000 0.275 148 S C -1.358 173.243 174.600 0.003 0.000 1.345 148 S CA -0.820 57.394 58.200 0.024 0.000 1.031 148 S CB 0.851 64.058 63.200 0.012 0.000 0.892 148 S HN 0.577 nan 8.310 nan 0.000 0.529 149 P HA -0.208 nan 4.420 nan 0.000 0.216 149 P C 1.424 178.716 177.300 -0.014 0.000 1.150 149 P CA 1.476 64.566 63.100 -0.017 0.000 0.837 149 P CB -0.081 31.612 31.700 -0.013 0.000 0.786 150 E N -0.710 119.486 120.200 -0.007 0.000 2.153 150 E HA -0.164 4.186 4.350 0.000 0.000 0.194 150 E C 1.947 178.544 176.600 -0.006 0.000 0.988 150 E CA 0.978 57.374 56.400 -0.006 0.000 0.811 150 E CB -1.001 28.698 29.700 -0.003 0.000 0.746 150 E HN 0.131 nan 8.360 nan 0.000 0.466 151 M N 1.358 120.955 119.600 -0.005 0.000 2.200 151 M HA -0.044 4.436 4.480 0.000 0.000 0.265 151 M C 2.295 178.590 176.300 -0.009 0.000 1.066 151 M CA 0.702 56.000 55.300 -0.003 0.000 1.127 151 M CB -0.451 32.150 32.600 0.002 0.000 1.379 151 M HN 0.007 nan 8.290 nan 0.000 0.420 152 V N 0.235 120.139 119.914 -0.016 0.000 2.407 152 V HA -0.215 3.905 4.120 0.000 0.000 0.248 152 V C 2.591 178.674 176.094 -0.018 0.000 1.055 152 V CA 1.638 63.923 62.300 -0.024 0.000 1.049 152 V CB -1.580 30.218 31.823 -0.042 0.000 0.662 152 V HN 0.509 nan 8.190 nan 0.000 0.455 153 A N 0.093 122.904 122.820 -0.015 0.000 1.930 153 A HA -0.006 4.314 4.320 0.000 0.000 0.217 153 A C 2.441 180.021 177.584 -0.008 0.000 1.175 153 A CA 1.713 53.743 52.037 -0.011 0.000 0.627 153 A CB -0.684 18.311 19.000 -0.009 0.000 0.815 153 A HN 0.546 nan 8.150 nan 0.000 0.443 154 A N 0.177 122.993 122.820 -0.007 0.000 1.940 154 A HA -0.193 4.127 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 1.954 53.988 52.037 -0.004 0.000 0.631 154 A CB -0.419 18.580 19.000 -0.003 0.000 0.814 154 A HN 0.581 nan 8.150 nan 0.000 0.446 155 K N 0.008 120.404 120.400 -0.006 0.000 1.965 155 K HA -0.123 4.197 4.320 0.000 0.000 0.214 155 K C 1.478 178.075 176.600 -0.005 0.000 1.046 155 K CA 1.434 57.718 56.287 -0.005 0.000 0.944 155 K CB -0.274 32.221 32.500 -0.008 0.000 0.726 155 K HN 0.560 nan 8.250 nan 0.000 0.441 156 R N -0.036 120.459 120.500 -0.008 0.000 2.562 156 R HA 0.294 4.634 4.340 0.000 0.000 0.217 156 R C 1.395 177.691 176.300 -0.006 0.000 1.234 156 R CA 0.149 56.245 56.100 -0.007 0.000 1.027 156 R CB -0.939 29.356 30.300 -0.009 0.000 1.525 156 R HN 0.410 nan 8.270 nan 0.000 0.527 157 G N 0.166 108.963 108.800 -0.005 0.000 3.024 157 G HA2 -0.454 3.506 3.960 0.000 0.000 0.339 157 G HA3 -0.454 3.506 3.960 0.000 0.000 0.339 157 G C -0.370 174.528 174.900 -0.003 0.000 1.200 157 G CA 1.372 46.469 45.100 -0.005 0.000 0.968 157 G HN 0.731 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