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 2qbb_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 0.009 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 1.742 122.970 121.223 0.009 0.000 2.528 10 L HA 0.495 4.835 4.340 0.000 0.000 0.267 10 L C -1.409 175.467 176.870 0.010 0.000 0.961 10 L CA -0.471 54.374 54.840 0.008 0.000 0.866 10 L CB 2.152 44.213 42.059 0.004 0.000 1.248 10 L HN 0.078 nan 8.230 nan 0.000 0.404 11 Q N 2.983 122.791 119.800 0.013 0.000 2.347 11 Q HA 0.292 4.632 4.340 0.000 0.000 0.262 11 Q C -0.704 175.306 176.000 0.015 0.000 0.980 11 Q CA -0.309 55.503 55.803 0.015 0.000 0.867 11 Q CB 1.976 30.726 28.738 0.020 0.000 1.242 11 Q HN 0.436 nan 8.270 nan 0.000 0.453 12 E N 2.648 122.855 120.200 0.012 0.000 2.282 12 E HA 0.086 4.436 4.350 0.000 0.000 0.247 12 E C -0.745 175.865 176.600 0.015 0.000 1.113 12 E CA -0.467 55.941 56.400 0.013 0.000 1.095 12 E CB 0.427 30.130 29.700 0.006 0.000 1.328 12 E HN 0.125 nan 8.360 nan 0.000 0.463 13 K N 2.529 122.942 120.400 0.021 0.000 2.349 13 K HA 0.091 4.411 4.320 0.000 0.000 0.288 13 K C -0.377 176.240 176.600 0.028 0.000 1.058 13 K CA -0.408 55.892 56.287 0.022 0.000 0.953 13 K CB 0.468 32.982 32.500 0.024 0.000 0.997 13 K HN 0.268 nan 8.250 nan 0.000 0.477 14 L N 8.144 129.381 121.223 0.023 0.000 2.342 14 L HA 0.127 4.467 4.340 0.000 0.000 0.285 14 L C 0.716 177.607 176.870 0.034 0.000 1.095 14 L CA 0.250 55.106 54.840 0.027 0.000 0.843 14 L CB -0.140 41.930 42.059 0.017 0.000 1.201 14 L HN 0.921 nan 8.230 nan 0.000 0.445 15 I N 4.482 125.081 120.570 0.047 0.000 2.090 15 I HA -0.146 4.024 4.170 0.000 0.000 0.236 15 I C 1.023 177.169 176.117 0.047 0.000 1.064 15 I CA 1.398 62.727 61.300 0.047 0.000 1.324 15 I CB 0.021 38.058 38.000 0.062 0.000 1.044 15 I HN 0.789 nan 8.210 nan 0.000 0.399 16 A N -0.864 121.993 122.820 0.061 0.000 2.566 16 A HA 0.642 4.962 4.320 0.000 0.000 0.290 16 A C -1.575 176.053 177.584 0.073 0.000 1.071 16 A CA -0.372 51.703 52.037 0.062 0.000 0.658 16 A CB 1.641 20.680 19.000 0.064 0.000 1.285 16 A HN -0.048 nan 8.150 nan 0.000 0.427 17 V N 0.962 120.923 119.914 0.079 0.000 2.777 17 V HA 0.702 4.822 4.120 0.000 0.000 0.306 17 V C -1.608 174.558 176.094 0.120 0.000 1.112 17 V CA -0.615 61.742 62.300 0.096 0.000 0.917 17 V CB 2.079 33.960 31.823 0.095 0.000 1.018 17 V HN 1.058 nan 8.190 nan 0.000 0.426 18 N N 3.977 122.751 118.700 0.123 0.000 2.328 18 N HA 0.624 5.364 4.740 0.000 0.000 0.299 18 N C 0.418 175.958 175.510 0.050 0.000 1.179 18 N CA -0.808 52.298 53.050 0.092 0.000 0.793 18 N CB 1.985 40.519 38.487 0.079 0.000 1.366 18 N HN 0.711 nan 8.380 nan 0.000 0.493 19 R N 0.643 121.100 120.500 -0.072 0.000 2.054 19 R HA 0.254 4.594 4.340 0.000 0.000 0.223 19 R C -0.568 175.554 176.300 -0.297 0.000 1.176 19 R CA 0.705 56.565 56.100 -0.400 0.000 0.934 19 R CB -0.073 29.980 30.300 -0.411 0.000 0.828 19 R HN 0.366 nan 8.270 nan 0.000 0.441 20 V N -0.260 119.558 119.914 -0.161 0.000 3.494 20 V HA -0.218 3.903 4.120 0.000 0.000 0.500 20 V C -0.645 175.385 176.094 -0.106 0.000 0.682 20 V CA 0.802 63.049 62.300 -0.089 0.000 2.050 20 V CB -0.818 30.983 31.823 -0.036 0.000 2.483 20 V HN 0.826 nan 8.190 nan 0.000 0.507 21 S N 2.962 118.630 115.700 -0.055 0.000 2.705 21 S HA 0.926 5.396 4.470 0.000 0.000 0.280 21 S C -1.036 173.548 174.600 -0.026 0.000 1.174 21 S CA -0.059 58.117 58.200 -0.040 0.000 0.823 21 S CB 2.715 65.910 63.200 -0.008 0.000 1.162 21 S HN 1.579 nan 8.310 nan 0.000 0.487 22 K N 1.385 121.771 120.400 -0.022 0.000 2.731 22 K HA 0.287 4.607 4.320 0.000 0.000 0.257 22 K C -0.923 175.673 176.600 -0.007 0.000 1.032 22 K CA -0.250 56.028 56.287 -0.016 0.000 0.983 22 K CB 1.554 34.038 32.500 -0.026 0.000 1.248 22 K HN 0.842 nan 8.250 nan 0.000 0.484 23 T N 2.330 116.885 114.554 0.002 0.000 2.901 23 T HA 0.410 4.760 4.350 0.000 0.000 0.301 23 T C 0.059 174.762 174.700 0.005 0.000 1.012 23 T CA -0.016 62.089 62.100 0.008 0.000 1.135 23 T CB 0.480 69.353 68.868 0.009 0.000 0.936 23 T HN 0.457 nan 8.240 nan 0.000 0.539 24 V N 2.742 122.661 119.914 0.008 0.000 3.156 24 V HA 0.584 4.704 4.120 0.000 0.000 0.310 24 V C 1.394 177.494 176.094 0.009 0.000 1.234 24 V CA -0.601 61.703 62.300 0.005 0.000 1.065 24 V CB 1.563 33.387 31.823 0.002 0.000 1.088 24 V HN 0.930 nan 8.190 nan 0.000 0.451 25 K N 0.570 120.974 120.400 0.007 0.000 2.127 25 K HA -0.112 4.208 4.320 0.000 0.000 0.208 25 K C 1.705 178.311 176.600 0.011 0.000 1.047 25 K CA 2.406 58.697 56.287 0.008 0.000 0.927 25 K CB -1.025 31.479 32.500 0.007 0.000 0.716 25 K HN 1.010 nan 8.250 nan 0.000 0.450 26 G N 0.551 109.359 108.800 0.014 0.000 2.403 26 G HA2 0.269 4.229 3.960 0.000 0.000 0.216 26 G HA3 0.269 4.229 3.960 0.000 0.000 0.216 26 G C 0.633 175.547 174.900 0.023 0.000 1.154 26 G CA 0.543 45.654 45.100 0.018 0.000 0.784 26 G HN 0.761 nan 8.290 nan 0.000 0.538 27 G N -1.183 107.632 108.800 0.025 0.000 2.350 27 G HA2 0.279 4.239 3.960 0.000 0.000 0.276 27 G HA3 0.279 4.239 3.960 0.000 0.000 0.276 27 G C -1.007 173.914 174.900 0.036 0.000 1.313 27 G CA -0.394 44.724 45.100 0.030 0.000 0.903 27 G HN 0.387 nan 8.290 nan 0.000 0.490 28 R N -0.174 120.354 120.500 0.047 0.000 2.543 28 R HA 0.537 4.877 4.340 0.000 0.000 0.277 28 R C -0.535 175.819 176.300 0.090 0.000 1.074 28 R CA -0.204 55.929 56.100 0.056 0.000 1.076 28 R CB 0.143 30.478 30.300 0.058 0.000 0.993 28 R HN 0.368 nan 8.270 nan 0.000 0.459 29 I N 7.234 127.838 120.570 0.057 0.000 2.464 29 I HA 0.163 4.333 4.170 0.000 0.000 0.277 29 I C 0.001 176.097 176.117 -0.034 0.000 1.040 29 I CA -0.906 60.402 61.300 0.013 0.000 1.153 29 I CB 0.576 38.536 38.000 -0.068 0.000 1.274 29 I HN 0.575 nan 8.210 nan 0.000 0.469 30 F N 4.555 124.484 119.950 -0.035 0.000 2.586 30 F HA 0.505 5.032 4.527 0.000 0.000 0.335 30 F C 0.551 176.296 175.800 -0.091 0.000 1.210 30 F CA 0.197 58.143 58.000 -0.091 0.000 1.359 30 F CB 0.361 39.321 39.000 -0.067 0.000 1.142 30 F HN 0.395 nan 8.300 nan 0.000 0.606 31 S N 0.176 115.746 115.700 -0.217 0.000 2.703 31 S HA 0.738 5.208 4.470 0.000 0.000 0.273 31 S C -2.026 172.332 174.600 -0.404 0.000 1.178 31 S CA -0.884 57.191 58.200 -0.208 0.000 0.838 31 S CB 0.721 63.830 63.200 -0.151 0.000 1.178 31 S HN 0.605 nan 8.310 nan 0.000 0.494 32 F N 1.061 121.014 119.950 0.005 0.000 2.604 32 F HA 0.476 5.003 4.527 0.000 0.000 0.316 32 F C -0.073 175.702 175.800 -0.042 0.000 1.136 32 F CA -0.394 57.612 58.000 0.010 0.000 0.989 32 F CB 2.394 41.409 39.000 0.024 0.000 1.258 32 F HN 0.560 nan 8.300 nan 0.000 0.451 33 T N 0.419 115.032 114.554 0.099 0.000 2.824 33 T HA 0.914 5.264 4.350 0.000 0.000 0.282 33 T C -0.871 173.778 174.700 -0.085 0.000 0.993 33 T CA -0.739 61.315 62.100 -0.077 0.000 0.967 33 T CB 1.754 70.608 68.868 -0.023 0.000 0.960 33 T HN 0.887 nan 8.240 nan 0.000 0.441 34 A N 3.316 126.000 122.820 -0.228 0.000 2.356 34 A HA 0.758 5.078 4.320 0.000 0.000 0.310 34 A C -0.982 176.519 177.584 -0.138 0.000 1.075 34 A CA -0.885 51.086 52.037 -0.111 0.000 0.746 34 A CB 1.341 20.307 19.000 -0.057 0.000 1.221 34 A HN 0.946 nan 8.150 nan 0.000 0.443 35 L N 2.335 123.583 121.223 0.042 0.000 2.287 35 L HA 0.800 5.140 4.340 0.000 0.000 0.287 35 L C 0.033 176.980 176.870 0.129 0.000 1.022 35 L CA 0.495 55.441 54.840 0.177 0.000 0.814 35 L CB 1.600 43.825 42.059 0.277 0.000 1.217 35 L HN 0.770 nan 8.230 nan 0.000 0.420 36 T N 4.383 119.023 114.554 0.142 0.000 2.900 36 T HA 0.751 5.101 4.350 0.000 0.000 0.303 36 T C -1.221 173.561 174.700 0.137 0.000 1.142 36 T CA -0.159 62.003 62.100 0.103 0.000 1.007 36 T CB 1.243 70.140 68.868 0.048 0.000 1.156 36 T HN 0.664 nan 8.240 nan 0.000 0.490 37 V N 1.090 121.069 119.914 0.108 0.000 2.960 37 V HA 0.987 5.107 4.120 0.000 0.000 0.315 37 V C -0.984 175.147 176.094 0.062 0.000 1.087 37 V CA -0.784 61.585 62.300 0.115 0.000 0.982 37 V CB 1.773 33.663 31.823 0.111 0.000 1.039 37 V HN 0.712 nan 8.190 nan 0.000 0.437 38 V N 1.906 121.851 119.914 0.052 0.000 2.577 38 V HA 0.898 5.018 4.120 0.000 0.000 0.303 38 V C 0.553 176.663 176.094 0.025 0.000 1.042 38 V CA 0.441 62.758 62.300 0.029 0.000 0.872 38 V CB 1.400 33.231 31.823 0.014 0.000 0.998 38 V HN 1.406 nan 8.190 nan 0.000 0.423 39 G N 2.013 110.825 108.800 0.019 0.000 2.630 39 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 39 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 39 G C -0.071 174.836 174.900 0.012 0.000 1.285 39 G CA -0.054 45.054 45.100 0.014 0.000 0.958 39 G HN 0.645 nan 8.290 nan 0.000 0.479 40 D N -2.036 118.369 120.400 0.008 0.000 2.423 40 D HA 0.181 4.822 4.640 0.000 0.000 0.208 40 D C 1.526 177.835 176.300 0.015 0.000 1.068 40 D CA 0.944 54.950 54.000 0.010 0.000 0.860 40 D CB 0.268 41.072 40.800 0.006 0.000 0.992 40 D HN 1.472 nan 8.370 nan 0.000 0.504 41 G N 1.256 110.063 108.800 0.012 0.000 2.157 41 G HA2 -0.335 3.625 3.960 0.000 0.000 0.248 41 G HA3 -0.335 3.625 3.960 0.000 0.000 0.248 41 G C 0.625 175.533 174.900 0.013 0.000 0.979 41 G CA 0.502 45.616 45.100 0.024 0.000 0.650 41 G HN 0.555 nan 8.290 nan 0.000 0.529 42 N N -0.839 117.860 118.700 -0.002 0.000 2.474 42 N HA 0.326 5.066 4.740 0.000 0.000 0.224 42 N C 1.461 176.958 175.510 -0.022 0.000 1.092 42 N CA 1.056 54.103 53.050 -0.005 0.000 0.844 42 N CB 0.512 39.002 38.487 0.006 0.000 1.381 42 N HN 0.832 nan 8.380 nan 0.000 0.458 43 G N 0.754 109.542 108.800 -0.020 0.000 4.782 43 G HA2 0.148 4.108 3.960 0.000 0.000 0.221 43 G HA3 0.148 4.108 3.960 0.000 0.000 0.221 43 G C -0.958 173.935 174.900 -0.013 0.000 0.706 43 G CA -0.510 44.576 45.100 -0.022 0.000 1.108 43 G HN 0.008 nan 8.290 nan 0.000 0.722 44 R N 0.175 120.669 120.500 -0.009 0.000 2.561 44 R HA 0.804 5.144 4.340 0.000 0.000 0.297 44 R C 0.061 176.363 176.300 0.004 0.000 0.969 44 R CA -0.461 55.638 56.100 -0.001 0.000 0.879 44 R CB 2.366 32.667 30.300 0.002 0.000 1.178 44 R HN 0.272 nan 8.270 nan 0.000 0.445 45 V N -0.939 118.982 119.914 0.013 0.000 3.119 45 V HA 1.025 5.145 4.120 0.000 0.000 0.309 45 V C -0.134 175.987 176.094 0.045 0.000 1.304 45 V CA -0.877 61.439 62.300 0.027 0.000 1.057 45 V CB 1.873 33.712 31.823 0.026 0.000 1.150 45 V HN 0.789 nan 8.190 nan 0.000 0.474 46 G N 0.758 109.607 108.800 0.083 0.000 2.414 46 G HA2 0.407 4.367 3.960 0.000 0.000 0.213 46 G HA3 0.407 4.367 3.960 0.000 0.000 0.213 46 G C -1.181 173.796 174.900 0.128 0.000 1.444 46 G CA -0.357 44.805 45.100 0.103 0.000 1.076 46 G HN 1.714 nan 8.290 nan 0.000 0.638 47 F N 1.524 121.473 119.950 -0.001 0.000 2.378 47 F HA 0.881 5.408 4.527 0.000 0.000 0.319 47 F C 0.502 176.319 175.800 0.027 0.000 1.155 47 F CA -1.597 56.411 58.000 0.013 0.000 1.157 47 F CB 1.855 40.863 39.000 0.013 0.000 1.252 47 F HN 0.750 nan 8.300 nan 0.000 0.550 48 G N 1.843 110.551 108.800 -0.153 0.000 2.782 48 G HA2 0.365 4.325 3.960 0.000 0.000 0.280 48 G HA3 0.365 4.325 3.960 0.000 0.000 0.280 48 G C -2.428 172.460 174.900 -0.020 0.000 1.526 48 G CA -0.587 44.368 45.100 -0.242 0.000 1.083 48 G HN 0.864 nan 8.290 nan 0.000 0.552 49 Y N 2.487 122.712 120.300 -0.124 0.000 2.327 49 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 49 Y C 0.487 176.387 175.900 -0.000 0.000 1.035 49 Y CA 0.025 58.147 58.100 0.038 0.000 1.165 49 Y CB 1.576 40.119 38.460 0.137 0.000 1.181 49 Y HN 0.630 nan 8.280 nan 0.000 0.494 50 G N 5.799 114.328 108.800 -0.451 0.000 2.706 50 G HA2 0.573 4.533 3.960 0.000 0.000 0.297 50 G HA3 0.573 4.533 3.960 0.000 0.000 0.297 50 G C -2.040 172.642 174.900 -0.363 0.000 1.403 50 G CA -1.301 43.623 45.100 -0.294 0.000 0.954 50 G HN 0.658 nan 8.290 nan 0.000 0.500 51 K N -0.370 119.912 120.400 -0.196 0.000 2.443 51 K HA 0.926 5.246 4.320 0.000 0.000 0.251 51 K C -0.750 175.830 176.600 -0.033 0.000 0.972 51 K CA -1.024 55.197 56.287 -0.111 0.000 0.833 51 K CB 2.762 35.220 32.500 -0.071 0.000 1.317 51 K HN 1.197 nan 8.250 nan 0.000 0.441 52 A N 0.771 123.601 122.820 0.016 0.000 2.586 52 A HA 0.366 4.686 4.320 0.000 0.000 0.290 52 A C 0.174 177.800 177.584 0.071 0.000 1.086 52 A CA -0.839 51.210 52.037 0.020 0.000 0.665 52 A CB 1.498 20.499 19.000 0.001 0.000 1.279 52 A HN 0.866 nan 8.150 nan 0.000 0.423 53 R N -0.062 120.452 120.500 0.023 0.000 2.127 53 R HA -0.092 4.248 4.340 0.000 0.000 0.238 53 R C -0.326 176.076 176.300 0.170 0.000 1.134 53 R CA 1.528 57.641 56.100 0.021 0.000 0.975 53 R CB 0.072 30.350 30.300 -0.038 0.000 0.865 53 R HN 0.684 nan 8.270 nan 0.000 0.447 54 E N 0.193 120.441 120.200 0.080 0.000 2.214 54 E HA 0.079 4.429 4.350 0.000 0.000 0.274 54 E C 1.287 177.795 176.600 -0.153 0.000 0.977 54 E CA -0.279 56.108 56.400 -0.023 0.000 0.827 54 E CB 2.108 31.786 29.700 -0.038 0.000 1.130 54 E HN -0.114 nan 8.360 nan 0.000 0.394 55 V N 3.210 122.833 119.914 -0.485 0.000 2.295 55 V HA -0.167 3.953 4.120 0.000 0.000 0.246 55 V C -0.707 175.260 176.094 -0.212 0.000 1.049 55 V CA 1.849 63.814 62.300 -0.558 0.000 1.024 55 V CB -1.504 29.886 31.823 -0.722 0.000 0.648 55 V HN 0.605 nan 8.190 nan 0.000 0.447 56 P HA -0.085 nan 4.420 nan 0.000 0.215 56 P C 1.780 179.041 177.300 -0.066 0.000 1.157 56 P CA 2.026 65.069 63.100 -0.095 0.000 0.856 56 P CB -0.044 31.606 31.700 -0.083 0.000 0.786 57 A N 1.169 123.953 122.820 -0.059 0.000 1.903 57 A HA -0.226 4.094 4.320 0.000 0.000 0.219 57 A C 2.573 180.133 177.584 -0.040 0.000 1.191 57 A CA 2.942 54.955 52.037 -0.040 0.000 0.638 57 A CB -1.708 17.275 19.000 -0.028 0.000 0.823 57 A HN 0.265 nan 8.150 nan 0.000 0.451 58 A N 0.097 122.894 122.820 -0.038 0.000 1.873 58 A HA -0.168 4.152 4.320 0.000 0.000 0.218 58 A C 2.141 179.684 177.584 -0.069 0.000 1.193 58 A CA 1.792 53.799 52.037 -0.051 0.000 0.629 58 A CB -0.797 18.185 19.000 -0.029 0.000 0.826 58 A HN 0.605 nan 8.150 nan 0.000 0.447 59 I N -1.114 119.422 120.570 -0.057 0.000 2.127 59 I HA -0.313 3.857 4.170 0.000 0.000 0.241 59 I C 2.734 178.825 176.117 -0.044 0.000 1.075 59 I CA 1.938 63.209 61.300 -0.050 0.000 1.334 59 I CB -0.787 37.191 38.000 -0.037 0.000 1.040 59 I HN 0.383 nan 8.210 nan 0.000 0.405 60 Q N 2.142 121.918 119.800 -0.040 0.000 2.062 60 Q HA -0.268 4.072 4.340 0.000 0.000 0.209 60 Q C 2.118 178.096 176.000 -0.036 0.000 0.996 60 Q CA 2.699 58.482 55.803 -0.034 0.000 0.859 60 Q CB -0.301 28.418 28.738 -0.032 0.000 0.920 60 Q HN 0.650 nan 8.270 nan 0.000 0.415 61 K N -1.260 119.115 120.400 -0.041 0.000 2.103 61 K HA 0.050 4.370 4.320 0.000 0.000 0.204 61 K C 2.007 178.576 176.600 -0.051 0.000 1.052 61 K CA 1.211 57.473 56.287 -0.042 0.000 0.945 61 K CB -0.434 32.042 32.500 -0.040 0.000 0.722 61 K HN 0.172 nan 8.250 nan 0.000 0.443 62 A N 1.463 124.244 122.820 -0.064 0.000 2.070 62 A HA -0.036 4.284 4.320 0.000 0.000 0.220 62 A C 2.148 179.700 177.584 -0.053 0.000 1.159 62 A CA 1.171 53.164 52.037 -0.073 0.000 0.656 62 A CB -0.423 18.516 19.000 -0.101 0.000 0.800 62 A HN 0.274 nan 8.150 nan 0.000 0.453 63 M N -0.682 118.893 119.600 -0.041 0.000 2.248 63 M HA -0.071 4.409 4.480 0.000 0.000 0.265 63 M C 2.122 178.401 176.300 -0.035 0.000 1.079 63 M CA 1.783 57.065 55.300 -0.030 0.000 1.150 63 M CB -1.087 31.500 32.600 -0.021 0.000 1.366 63 M HN 0.754 nan 8.290 nan 0.000 0.433 64 E N 1.122 121.300 120.200 -0.037 0.000 2.085 64 E HA -0.201 4.149 4.350 0.000 0.000 0.194 64 E C 1.781 178.353 176.600 -0.047 0.000 0.994 64 E CA 1.531 57.909 56.400 -0.036 0.000 0.801 64 E CB -0.158 29.523 29.700 -0.032 0.000 0.743 64 E HN 0.223 nan 8.360 nan 0.000 0.453 65 K N 0.655 121.018 120.400 -0.061 0.000 2.057 65 K HA -0.026 4.294 4.320 0.000 0.000 0.207 65 K C 2.263 178.797 176.600 -0.110 0.000 1.049 65 K CA 1.270 57.505 56.287 -0.087 0.000 0.931 65 K CB -0.688 31.749 32.500 -0.104 0.000 0.714 65 K HN 0.316 nan 8.250 nan 0.000 0.440 66 A N 1.591 124.353 122.820 -0.098 0.000 2.125 66 A HA -0.153 4.167 4.320 0.000 0.000 0.219 66 A C 2.140 179.692 177.584 -0.054 0.000 1.156 66 A CA 1.241 53.226 52.037 -0.087 0.000 0.671 66 A CB -0.288 18.690 19.000 -0.037 0.000 0.794 66 A HN 0.269 nan 8.150 nan 0.000 0.459 67 R N -1.306 119.166 120.500 -0.046 0.000 2.074 67 R HA 0.082 4.422 4.340 0.000 0.000 0.218 67 R C 2.205 178.484 176.300 -0.034 0.000 1.137 67 R CA 0.414 56.496 56.100 -0.030 0.000 0.998 67 R CB -0.232 30.054 30.300 -0.024 0.000 0.895 67 R HN 0.275 nan 8.270 nan 0.000 0.442 68 R N 0.960 121.435 120.500 -0.042 0.000 2.117 68 R HA -0.107 4.233 4.340 0.000 0.000 0.243 68 R C 0.324 176.598 176.300 -0.044 0.000 1.143 68 R CA 1.000 57.076 56.100 -0.040 0.000 0.968 68 R CB -0.920 29.353 30.300 -0.045 0.000 0.863 68 R HN 0.098 nan 8.270 nan 0.000 0.444 69 N N 0.474 119.135 118.700 -0.065 0.000 2.621 69 N HA 0.169 4.909 4.740 0.000 0.000 0.237 69 N C -0.572 174.911 175.510 -0.045 0.000 0.997 69 N CA -0.044 52.966 53.050 -0.068 0.000 0.918 69 N CB 0.497 38.907 38.487 -0.127 0.000 1.122 69 N HN -0.105 nan 8.380 nan 0.000 0.510 70 M N 1.478 121.067 119.600 -0.018 0.000 2.758 70 M HA 0.615 5.095 4.480 0.000 0.000 0.281 70 M C -0.483 175.824 176.300 0.013 0.000 1.082 70 M CA -0.863 54.438 55.300 0.001 0.000 0.866 70 M CB 1.022 33.621 32.600 -0.001 0.000 1.662 70 M HN 0.358 nan 8.290 nan 0.000 0.515 71 I N -0.115 120.464 120.570 0.015 0.000 2.836 71 I HA 0.262 4.432 4.170 0.000 0.000 0.298 71 I C -1.965 174.159 176.117 0.010 0.000 1.600 71 I CA -0.476 60.834 61.300 0.017 0.000 0.972 71 I CB 2.445 40.462 38.000 0.028 0.000 1.385 71 I HN 0.675 nan 8.210 nan 0.000 0.520 72 N N 3.872 122.577 118.700 0.008 0.000 2.314 72 N HA 0.758 5.498 4.740 0.000 0.000 0.304 72 N C -1.647 173.864 175.510 0.002 0.000 1.073 72 N CA -0.458 52.594 53.050 0.004 0.000 0.822 72 N CB 2.520 41.010 38.487 0.004 0.000 1.280 72 N HN 0.215 nan 8.380 nan 0.000 0.489 73 V N 0.342 120.253 119.914 -0.004 0.000 2.686 73 V HA 0.634 4.754 4.120 0.000 0.000 0.306 73 V C -0.242 175.847 176.094 -0.007 0.000 1.065 73 V CA -1.282 61.014 62.300 -0.006 0.000 0.894 73 V CB 1.795 33.608 31.823 -0.017 0.000 1.004 73 V HN 0.827 nan 8.190 nan 0.000 0.424 74 A N 6.084 128.905 122.820 0.002 0.000 2.897 74 A HA 0.427 4.747 4.320 0.000 0.000 0.287 74 A C 0.122 177.706 177.584 -0.000 0.000 1.748 74 A CA 0.046 52.086 52.037 0.005 0.000 1.397 74 A CB -0.807 18.202 19.000 0.016 0.000 1.049 74 A HN 0.781 nan 8.150 nan 0.000 0.592 75 L N 2.478 123.693 121.223 -0.014 0.000 2.334 75 L HA 0.121 4.461 4.340 0.000 0.000 0.286 75 L C 0.616 177.475 176.870 -0.017 0.000 1.108 75 L CA -0.554 54.270 54.840 -0.027 0.000 0.875 75 L CB -0.266 41.761 42.059 -0.053 0.000 1.246 75 L HN 0.675 nan 8.230 nan 0.000 0.439 76 N N 5.037 123.735 118.700 -0.005 0.000 2.412 76 N HA -0.049 4.691 4.740 0.000 0.000 0.279 76 N C 0.722 176.233 175.510 0.000 0.000 1.287 76 N CA 0.682 53.734 53.050 0.003 0.000 0.948 76 N CB 0.109 38.605 38.487 0.014 0.000 1.255 76 N HN 0.770 nan 8.380 nan 0.000 0.485 77 N N 2.230 120.932 118.700 0.004 0.000 1.663 77 N HA -0.251 4.489 4.740 0.000 0.000 0.175 77 N C 0.473 175.989 175.510 0.009 0.000 0.777 77 N CA 1.766 54.825 53.050 0.016 0.000 1.195 77 N CB -1.513 36.988 38.487 0.023 0.000 1.427 77 N HN 0.555 nan 8.380 nan 0.000 0.439 78 G N 0.097 108.911 108.800 0.022 0.000 3.228 78 G HA2 0.299 4.259 3.960 0.000 0.000 0.245 78 G HA3 0.299 4.259 3.960 0.000 0.000 0.245 78 G C 0.478 175.338 174.900 -0.067 0.000 1.051 78 G CA 1.203 46.300 45.100 -0.004 0.000 0.809 78 G HN 0.735 nan 8.290 nan 0.000 0.531 79 T N -0.166 114.368 114.554 -0.034 0.000 2.797 79 T HA 0.662 5.012 4.350 0.000 0.000 0.267 79 T C -0.137 174.532 174.700 -0.052 0.000 0.986 79 T CA -0.597 61.477 62.100 -0.043 0.000 0.999 79 T CB 0.568 69.426 68.868 -0.017 0.000 1.508 79 T HN -0.049 nan 8.240 nan 0.000 0.595 80 L N 1.542 122.733 121.223 -0.054 0.000 2.416 80 L HA 0.474 4.815 4.340 0.000 0.000 0.262 80 L C 1.507 178.374 176.870 -0.006 0.000 1.093 80 L CA -0.645 54.161 54.840 -0.057 0.000 0.801 80 L CB 0.549 42.541 42.059 -0.112 0.000 1.191 80 L HN 0.610 nan 8.230 nan 0.000 0.459 81 Q N 0.219 120.043 119.800 0.040 0.000 2.172 81 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 81 Q C -0.267 175.868 176.000 0.226 0.000 0.964 81 Q CA 1.272 57.153 55.803 0.129 0.000 0.855 81 Q CB 0.230 29.084 28.738 0.193 0.000 0.918 81 Q HN 0.698 nan 8.270 nan 0.000 0.444 82 H N -4.676 114.370 119.070 -0.039 0.000 2.921 82 H HA 0.279 4.835 4.556 0.000 0.000 0.287 82 H C -3.112 172.174 175.328 -0.071 0.000 1.434 82 H CA -1.732 54.293 56.048 -0.038 0.000 1.178 82 H CB -0.028 29.724 29.762 -0.017 0.000 1.836 82 H HN -0.191 nan 8.280 nan 0.000 0.495 83 P HA 0.171 nan 4.420 nan 0.000 0.267 83 P C 0.204 177.266 177.300 -0.396 0.000 1.205 83 P CA 0.094 62.999 63.100 -0.324 0.000 0.765 83 P CB 1.382 32.994 31.700 -0.146 0.000 0.828 84 V N 0.642 120.304 119.914 -0.421 0.000 3.184 84 V HA 0.717 4.837 4.120 0.000 0.000 0.308 84 V C -0.259 175.761 176.094 -0.124 0.000 1.243 84 V CA -1.048 61.096 62.300 -0.260 0.000 1.058 84 V CB 1.783 33.451 31.823 -0.259 0.000 1.183 84 V HN 0.425 nan 8.190 nan 0.000 0.471 85 K N 0.165 120.559 120.400 -0.009 0.000 2.897 85 K HA 0.524 4.844 4.320 0.000 0.000 0.243 85 K C -0.128 176.511 176.600 0.066 0.000 1.189 85 K CA 0.124 56.470 56.287 0.098 0.000 1.032 85 K CB 0.658 33.282 32.500 0.207 0.000 1.302 85 K HN 1.293 nan 8.250 nan 0.000 0.568 86 G N 0.887 109.707 108.800 0.033 0.000 2.572 86 G HA2 0.544 4.504 3.960 0.000 0.000 0.261 86 G HA3 0.544 4.504 3.960 0.000 0.000 0.261 86 G C -1.030 173.905 174.900 0.058 0.000 1.197 86 G CA -0.339 44.780 45.100 0.032 0.000 0.870 86 G HN 0.319 nan 8.290 nan 0.000 0.548 87 V N 0.373 120.325 119.914 0.063 0.000 3.167 87 V HA 0.700 4.820 4.120 0.000 0.000 0.293 87 V C -1.840 174.325 176.094 0.119 0.000 1.379 87 V CA -0.828 61.517 62.300 0.076 0.000 1.019 87 V CB 2.307 34.165 31.823 0.059 0.000 1.115 87 V HN 1.179 nan 8.190 nan 0.000 0.442 88 H N 3.315 122.377 119.070 -0.013 0.000 3.155 88 H HA 0.404 4.960 4.556 0.000 0.000 0.328 88 H C -0.101 175.212 175.328 -0.026 0.000 1.059 88 H CA 0.808 56.841 56.048 -0.025 0.000 1.378 88 H CB 2.000 31.734 29.762 -0.047 0.000 1.998 88 H HN 1.089 nan 8.280 nan 0.000 0.480 89 T N 2.584 116.985 114.554 -0.255 0.000 14.167 89 T HA -0.247 4.103 4.350 0.000 0.000 0.419 89 T C 1.219 175.899 174.700 -0.034 0.000 1.441 89 T CA 1.597 63.629 62.100 -0.113 0.000 2.332 89 T CB -1.417 67.465 68.868 0.023 0.000 2.758 89 T HN 0.832 nan 8.240 nan 0.000 0.248 90 G N 0.743 109.544 108.800 0.002 0.000 3.314 90 G HA2 0.426 4.386 3.960 0.000 0.000 0.238 90 G HA3 0.426 4.386 3.960 0.000 0.000 0.238 90 G C 0.085 175.005 174.900 0.032 0.000 1.184 90 G CA 0.901 46.008 45.100 0.011 0.000 0.806 90 G HN 0.778 nan 8.290 nan 0.000 0.536 91 S N 0.517 116.244 115.700 0.044 0.000 2.438 91 S HA 0.582 5.052 4.470 0.000 0.000 0.316 91 S C -0.092 174.549 174.600 0.069 0.000 1.084 91 S CA -0.836 57.395 58.200 0.052 0.000 1.107 91 S CB 0.411 63.633 63.200 0.037 0.000 0.981 91 S HN 0.385 nan 8.310 nan 0.000 0.466 92 R N 3.293 123.852 120.500 0.098 0.000 2.480 92 R HA 0.661 5.001 4.340 0.000 0.000 0.306 92 R C -1.258 175.141 176.300 0.164 0.000 0.958 92 R CA -0.820 55.360 56.100 0.133 0.000 0.861 92 R CB 1.679 32.071 30.300 0.154 0.000 1.171 92 R HN 0.366 nan 8.270 nan 0.000 0.445 93 V N 2.823 122.815 119.914 0.129 0.000 2.864 93 V HA 0.520 4.640 4.120 0.000 0.000 0.314 93 V C -0.977 175.227 176.094 0.184 0.000 1.073 93 V CA -0.953 61.405 62.300 0.098 0.000 0.956 93 V CB 2.168 33.998 31.823 0.011 0.000 1.023 93 V HN 0.706 nan 8.190 nan 0.000 0.435 94 F N 3.753 123.700 119.950 -0.006 0.000 2.610 94 F HA 0.754 5.281 4.527 0.000 0.000 0.355 94 F C -0.449 175.333 175.800 -0.030 0.000 1.140 94 F CA -0.566 57.445 58.000 0.017 0.000 1.037 94 F CB 1.360 40.422 39.000 0.103 0.000 1.287 94 F HN 0.458 nan 8.300 nan 0.000 0.457 95 M N 4.425 123.685 119.600 -0.566 0.000 2.283 95 M HA 0.448 4.928 4.480 0.000 0.000 0.314 95 M C -0.853 174.949 176.300 -0.830 0.000 1.153 95 M CA 0.191 55.166 55.300 -0.541 0.000 1.084 95 M CB 1.292 33.700 32.600 -0.319 0.000 1.468 95 M HN 0.706 nan 8.290 nan 0.000 0.474 96 Q N 2.318 121.822 119.800 -0.494 0.000 2.443 96 Q HA 0.361 4.701 4.340 0.000 0.000 0.258 96 Q C -2.803 173.094 176.000 -0.173 0.000 0.967 96 Q CA -1.538 54.046 55.803 -0.364 0.000 0.951 96 Q CB 2.088 30.622 28.738 -0.340 0.000 1.459 96 Q HN 0.313 nan 8.270 nan 0.000 0.415 97 P HA 0.164 nan 4.420 nan 0.000 0.271 97 P C -1.095 176.189 177.300 -0.025 0.000 1.226 97 P CA 0.259 63.326 63.100 -0.056 0.000 0.765 97 P CB 1.201 32.884 31.700 -0.028 0.000 0.835 98 A N 3.276 126.085 122.820 -0.017 0.000 2.263 98 A HA 0.547 4.867 4.320 0.000 0.000 0.318 98 A C 0.491 178.081 177.584 0.010 0.000 1.111 98 A CA -0.575 51.462 52.037 0.001 0.000 0.901 98 A CB 0.493 19.494 19.000 0.002 0.000 1.280 98 A HN 0.514 nan 8.150 nan 0.000 0.503 99 S N -1.408 114.300 115.700 0.015 0.000 2.600 99 S HA 0.100 4.570 4.470 0.000 0.000 0.265 99 S C 0.719 175.331 174.600 0.020 0.000 1.325 99 S CA -0.090 58.121 58.200 0.017 0.000 1.002 99 S CB 0.249 63.459 63.200 0.016 0.000 0.921 99 S HN 0.595 nan 8.310 nan 0.000 0.554 100 E N 1.295 121.507 120.200 0.021 0.000 2.526 100 E HA 0.021 4.371 4.350 0.000 0.000 0.198 100 E C 1.162 177.773 176.600 0.019 0.000 1.091 100 E CA 0.371 56.786 56.400 0.025 0.000 0.880 100 E CB -0.195 29.518 29.700 0.022 0.000 0.873 100 E HN 0.783 nan 8.360 nan 0.000 0.527 101 G N -0.203 108.607 108.800 0.016 0.000 2.727 101 G HA2 -0.045 3.915 3.960 0.000 0.000 0.207 101 G HA3 -0.045 3.915 3.960 0.000 0.000 0.207 101 G C 1.281 176.188 174.900 0.012 0.000 1.060 101 G CA -0.026 45.081 45.100 0.011 0.000 0.814 101 G HN 0.101 nan 8.290 nan 0.000 0.576 102 T N 0.749 115.312 114.554 0.015 0.000 2.456 102 T HA 0.409 4.759 4.350 0.000 0.000 0.235 102 T C 1.217 175.926 174.700 0.015 0.000 1.299 102 T CA 1.449 63.557 62.100 0.014 0.000 1.429 102 T CB -0.600 68.276 68.868 0.015 0.000 0.916 102 T HN 1.260 nan 8.240 nan 0.000 0.387 103 G N -0.392 108.421 108.800 0.021 0.000 2.361 103 G HA2 0.201 4.161 3.960 0.000 0.000 0.331 103 G HA3 0.201 4.161 3.960 0.000 0.000 0.331 103 G C -1.278 173.636 174.900 0.022 0.000 1.324 103 G CA -0.822 44.294 45.100 0.026 0.000 0.984 103 G HN 0.614 nan 8.290 nan 0.000 0.586 104 I N 0.327 120.913 120.570 0.027 0.000 2.618 104 I HA 0.478 4.648 4.170 0.000 0.000 0.284 104 I C 0.053 176.172 176.117 0.003 0.000 1.146 104 I CA -0.094 61.214 61.300 0.014 0.000 1.425 104 I CB 0.159 38.172 38.000 0.022 0.000 1.383 104 I HN 0.359 nan 8.210 nan 0.000 0.562 105 I N 8.010 128.575 120.570 -0.008 0.000 2.603 105 I HA 0.477 4.647 4.170 0.000 0.000 0.276 105 I C -0.534 175.571 176.117 -0.022 0.000 1.133 105 I CA -0.068 61.226 61.300 -0.010 0.000 1.070 105 I CB 1.096 39.093 38.000 -0.005 0.000 1.215 105 I HN 0.629 nan 8.210 nan 0.000 0.487 106 A N 3.534 126.340 122.820 -0.023 0.000 2.588 106 A HA 0.911 5.231 4.320 0.000 0.000 0.290 106 A C -0.091 177.476 177.584 -0.029 0.000 1.136 106 A CA -0.226 51.790 52.037 -0.034 0.000 0.681 106 A CB 0.917 19.892 19.000 -0.040 0.000 1.282 106 A HN 0.561 nan 8.150 nan 0.000 0.421 107 G N -0.438 108.340 108.800 -0.036 0.000 2.580 107 G HA2 0.451 4.411 3.960 0.000 0.000 0.225 107 G HA3 0.451 4.411 3.960 0.000 0.000 0.225 107 G C 1.066 175.954 174.900 -0.020 0.000 1.521 107 G CA 0.506 45.589 45.100 -0.028 0.000 1.068 107 G HN 1.488 nan 8.290 nan 0.000 0.564 108 G N -0.048 108.743 108.800 -0.015 0.000 2.800 108 G HA2 0.156 4.116 3.960 0.000 0.000 0.190 108 G HA3 0.156 4.116 3.960 0.000 0.000 0.190 108 G C 1.991 176.885 174.900 -0.010 0.000 1.468 108 G CA 2.043 47.138 45.100 -0.007 0.000 0.840 108 G HN 1.130 nan 8.290 nan 0.000 0.588 109 A N -0.788 122.025 122.820 -0.012 0.000 2.139 109 A HA -0.066 4.254 4.320 0.000 0.000 0.221 109 A C 2.391 179.956 177.584 -0.032 0.000 1.159 109 A CA 1.961 53.987 52.037 -0.018 0.000 0.662 109 A CB -0.397 18.584 19.000 -0.031 0.000 0.796 109 A HN 0.389 nan 8.150 nan 0.000 0.463 110 M N -0.196 119.382 119.600 -0.036 0.000 2.067 110 M HA -0.188 4.292 4.480 0.000 0.000 0.260 110 M C 2.426 178.704 176.300 -0.036 0.000 1.069 110 M CA 2.352 57.625 55.300 -0.044 0.000 1.117 110 M CB -0.757 31.815 32.600 -0.047 0.000 1.334 110 M HN 0.758 nan 8.290 nan 0.000 0.407 111 R N -0.296 120.189 120.500 -0.025 0.000 2.127 111 R HA 0.156 4.496 4.340 0.000 0.000 0.217 111 R C 2.065 178.360 176.300 -0.008 0.000 1.074 111 R CA 1.111 57.201 56.100 -0.017 0.000 0.991 111 R CB -0.885 29.409 30.300 -0.009 0.000 0.895 111 R HN 0.199 nan 8.270 nan 0.000 0.450 112 A N 1.906 124.724 122.820 -0.003 0.000 2.042 112 A HA -0.175 4.145 4.320 0.000 0.000 0.222 112 A C 2.340 179.929 177.584 0.008 0.000 1.167 112 A CA 2.097 54.138 52.037 0.007 0.000 0.649 112 A CB -0.617 18.391 19.000 0.013 0.000 0.809 112 A HN 0.384 nan 8.150 nan 0.000 0.457 113 V N -3.039 116.873 119.914 -0.003 0.000 2.575 113 V HA 0.017 4.138 4.120 0.000 0.000 0.242 113 V C 2.175 178.260 176.094 -0.016 0.000 1.045 113 V CA 1.213 63.511 62.300 -0.003 0.000 1.065 113 V CB -0.883 30.931 31.823 -0.014 0.000 0.717 113 V HN 0.385 nan 8.190 nan 0.000 0.467 114 L N 0.892 122.098 121.223 -0.027 0.000 2.127 114 L HA -0.171 4.169 4.340 0.000 0.000 0.211 114 L C 2.901 179.751 176.870 -0.032 0.000 1.089 114 L CA 2.447 57.263 54.840 -0.041 0.000 0.757 114 L CB -0.729 41.304 42.059 -0.043 0.000 0.899 114 L HN 0.596 nan 8.230 nan 0.000 0.434 115 E N 0.780 120.978 120.200 -0.003 0.000 2.031 115 E HA -0.213 4.137 4.350 0.000 0.000 0.193 115 E C 2.170 178.783 176.600 0.022 0.000 0.994 115 E CA 2.255 58.670 56.400 0.025 0.000 0.800 115 E CB -0.003 29.714 29.700 0.029 0.000 0.752 115 E HN 0.385 nan 8.360 nan 0.000 0.447 116 V N -1.148 118.774 119.914 0.013 0.000 2.719 116 V HA 0.077 4.197 4.120 0.000 0.000 0.252 116 V C 2.390 178.482 176.094 -0.004 0.000 1.065 116 V CA 1.426 63.734 62.300 0.013 0.000 1.086 116 V CB -0.723 31.110 31.823 0.018 0.000 0.700 116 V HN 0.334 nan 8.190 nan 0.000 0.467 117 A N 0.610 123.417 122.820 -0.022 0.000 2.019 117 A HA 0.282 4.602 4.320 0.000 0.000 0.219 117 A C 2.275 179.814 177.584 -0.074 0.000 1.164 117 A CA 1.971 53.984 52.037 -0.040 0.000 0.644 117 A CB -0.933 18.039 19.000 -0.048 0.000 0.805 117 A HN 1.764 nan 8.150 nan 0.000 0.449 118 G N -2.710 106.022 108.800 -0.114 0.000 2.192 118 G HA2 -0.146 3.814 3.960 0.000 0.000 0.193 118 G HA3 -0.146 3.814 3.960 0.000 0.000 0.193 118 G C 0.143 174.711 174.900 -0.554 0.000 0.999 118 G CA -0.090 44.876 45.100 -0.224 0.000 0.659 118 G HN 0.967 nan 8.290 nan 0.000 0.503 119 V N 1.550 121.251 119.914 -0.356 0.000 2.637 119 V HA 0.476 4.596 4.120 0.000 0.000 0.296 119 V C 1.277 177.164 176.094 -0.346 0.000 1.046 119 V CA 0.208 62.306 62.300 -0.336 0.000 1.066 119 V CB 1.123 32.854 31.823 -0.153 0.000 0.968 119 V HN 0.336 nan 8.190 nan 0.000 0.483 120 H N 1.544 120.605 119.070 -0.015 0.000 3.091 120 H HA 0.295 4.851 4.556 0.000 0.000 0.249 120 H C -0.009 175.311 175.328 -0.014 0.000 0.985 120 H CA -0.037 56.004 56.048 -0.012 0.000 1.177 120 H CB 0.725 30.482 29.762 -0.008 0.000 1.456 120 H HN 0.550 nan 8.280 nan 0.000 0.467 121 N N 1.727 120.474 118.700 0.079 0.000 2.540 121 N HA 0.369 5.109 4.740 0.000 0.000 0.275 121 N C -0.609 174.900 175.510 -0.002 0.000 1.053 121 N CA -0.012 53.062 53.050 0.039 0.000 0.876 121 N CB 3.008 41.521 38.487 0.044 0.000 1.284 121 N HN -0.014 nan 8.380 nan 0.000 0.518 122 V N -0.954 118.953 119.914 -0.012 0.000 3.226 122 V HA 0.719 4.839 4.120 0.000 0.000 0.304 122 V C -1.334 174.742 176.094 -0.031 0.000 1.336 122 V CA -1.146 61.130 62.300 -0.039 0.000 1.066 122 V CB 2.137 33.920 31.823 -0.066 0.000 1.087 122 V HN 0.253 nan 8.190 nan 0.000 0.451 123 L N -0.925 120.270 121.223 -0.046 0.000 2.400 123 L HA 0.968 5.308 4.340 0.000 0.000 0.261 123 L C -0.131 176.725 176.870 -0.022 0.000 1.554 123 L CA -0.183 54.645 54.840 -0.019 0.000 0.774 123 L CB 0.112 42.178 42.059 0.012 0.000 0.964 123 L HN 1.131 nan 8.230 nan 0.000 0.524 124 A N 0.725 123.511 122.820 -0.057 0.000 2.252 124 A HA 0.941 5.261 4.320 0.000 0.000 0.305 124 A C -0.141 177.432 177.584 -0.019 0.000 1.097 124 A CA -0.418 51.582 52.037 -0.062 0.000 0.849 124 A CB 1.443 20.366 19.000 -0.128 0.000 1.142 124 A HN 0.440 nan 8.150 nan 0.000 0.499 125 K N -0.300 120.096 120.400 -0.006 0.000 2.375 125 K HA 0.702 5.022 4.320 0.000 0.000 0.249 125 K C -0.906 175.491 176.600 -0.338 0.000 0.942 125 K CA 0.016 56.184 56.287 -0.198 0.000 0.806 125 K CB 1.849 34.161 32.500 -0.313 0.000 1.227 125 K HN 0.954 nan 8.250 nan 0.000 0.430 126 A N 3.674 126.277 122.820 -0.362 0.000 2.260 126 A HA 0.647 4.967 4.320 0.000 0.000 0.314 126 A C -1.353 176.038 177.584 -0.321 0.000 1.257 126 A CA -0.385 51.498 52.037 -0.257 0.000 0.871 126 A CB 0.013 18.941 19.000 -0.120 0.000 1.166 126 A HN 0.579 nan 8.150 nan 0.000 0.522 127 Y N 1.157 121.474 120.300 0.029 0.000 2.650 127 Y HA 0.681 5.231 4.550 0.000 0.000 0.331 127 Y C 1.247 177.153 175.900 0.010 0.000 1.082 127 Y CA -0.058 58.052 58.100 0.016 0.000 1.171 127 Y CB 1.109 39.577 38.460 0.014 0.000 1.326 127 Y HN 1.394 nan 8.280 nan 0.000 0.513 128 G N 0.513 109.437 108.800 0.207 0.000 2.552 128 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 128 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 128 G C -0.254 174.689 174.900 0.071 0.000 1.234 128 G CA -0.238 44.922 45.100 0.101 0.000 0.944 128 G HN 1.247 nan 8.290 nan 0.000 0.568 129 S N -0.541 115.187 115.700 0.046 0.000 2.565 129 S HA 0.533 5.003 4.470 0.000 0.000 0.276 129 S C 1.056 175.672 174.600 0.025 0.000 1.326 129 S CA 0.901 59.119 58.200 0.031 0.000 1.045 129 S CB 1.449 64.661 63.200 0.021 0.000 0.918 129 S HN 2.041 nan 8.310 nan 0.000 0.505 130 T N -0.514 114.050 114.554 0.016 0.000 3.264 130 T HA 0.218 4.568 4.350 0.000 0.000 0.257 130 T C 0.178 174.879 174.700 0.001 0.000 0.976 130 T CA -0.640 61.463 62.100 0.005 0.000 0.908 130 T CB -1.111 67.757 68.868 0.001 0.000 1.082 130 T HN 0.717 nan 8.240 nan 0.000 0.567 131 N N 3.385 122.086 118.700 0.003 0.000 2.412 131 N HA 0.088 4.828 4.740 0.000 0.000 0.258 131 N C -0.740 174.763 175.510 -0.012 0.000 1.236 131 N CA -1.357 51.694 53.050 0.001 0.000 0.882 131 N CB 1.004 39.491 38.487 0.001 0.000 1.066 131 N HN 0.019 nan 8.380 nan 0.000 0.465 132 P HA -0.209 nan 4.420 nan 0.000 0.213 132 P C 1.301 178.577 177.300 -0.041 0.000 1.170 132 P CA 1.589 64.685 63.100 -0.007 0.000 0.898 132 P CB 0.001 31.721 31.700 0.033 0.000 0.787 133 I N -0.320 120.237 120.570 -0.022 0.000 2.367 133 I HA -0.267 3.903 4.170 0.000 0.000 0.256 133 I C 2.192 178.196 176.117 -0.188 0.000 1.132 133 I CA 1.525 62.773 61.300 -0.086 0.000 1.397 133 I CB -0.696 37.230 38.000 -0.122 0.000 1.074 133 I HN 0.049 nan 8.210 nan 0.000 0.435 134 N N -0.414 118.210 118.700 -0.126 0.000 2.482 134 N HA 0.041 4.781 4.740 0.000 0.000 0.179 134 N C 1.940 177.370 175.510 -0.133 0.000 1.039 134 N CA 0.567 53.546 53.050 -0.119 0.000 0.884 134 N CB 0.154 38.645 38.487 0.006 0.000 1.113 134 N HN 0.097 nan 8.380 nan 0.000 0.440 135 V N 1.769 121.625 119.914 -0.096 0.000 2.231 135 V HA -0.220 3.900 4.120 0.000 0.000 0.248 135 V C 2.496 178.508 176.094 -0.136 0.000 1.054 135 V CA 1.782 64.032 62.300 -0.084 0.000 1.015 135 V CB -0.696 31.092 31.823 -0.058 0.000 0.638 135 V HN 0.108 nan 8.190 nan 0.000 0.444 136 V N 0.090 119.893 119.914 -0.186 0.000 2.252 136 V HA -0.373 3.747 4.120 0.000 0.000 0.249 136 V C 2.593 178.485 176.094 -0.336 0.000 1.056 136 V CA 2.951 65.108 62.300 -0.238 0.000 1.022 136 V CB -0.594 31.064 31.823 -0.276 0.000 0.641 136 V HN 0.562 nan 8.190 nan 0.000 0.445 137 R N -0.464 119.712 120.500 -0.541 0.000 2.105 137 R HA -0.146 4.194 4.340 0.000 0.000 0.239 137 R C 2.304 178.440 176.300 -0.273 0.000 1.135 137 R CA 1.773 57.535 56.100 -0.562 0.000 0.967 137 R CB -0.618 29.206 30.300 -0.793 0.000 0.861 137 R HN 0.674 nan 8.270 nan 0.000 0.442 138 A N -0.249 122.466 122.820 -0.175 0.000 1.898 138 A HA -0.126 4.194 4.320 0.000 0.000 0.216 138 A C 2.117 179.667 177.584 -0.056 0.000 1.181 138 A CA 1.949 53.957 52.037 -0.048 0.000 0.620 138 A CB -0.748 18.250 19.000 -0.004 0.000 0.819 138 A HN 0.444 nan 8.150 nan 0.000 0.442 139 T N 0.508 115.010 114.554 -0.086 0.000 2.674 139 T HA -0.121 4.229 4.350 0.000 0.000 0.265 139 T C 1.839 176.497 174.700 -0.070 0.000 1.039 139 T CA 1.477 63.532 62.100 -0.076 0.000 1.150 139 T CB -0.479 68.340 68.868 -0.082 0.000 0.864 139 T HN 0.389 nan 8.240 nan 0.000 0.427 140 I N 1.747 122.268 120.570 -0.081 0.000 2.068 140 I HA -0.275 3.895 4.170 0.000 0.000 0.238 140 I C 2.746 178.845 176.117 -0.030 0.000 1.046 140 I CA 1.897 63.169 61.300 -0.047 0.000 1.306 140 I CB -0.501 37.480 38.000 -0.033 0.000 1.023 140 I HN 0.360 nan 8.210 nan 0.000 0.399 141 D N 0.934 121.316 120.400 -0.029 0.000 2.203 141 D HA -0.202 4.438 4.640 0.000 0.000 0.199 141 D C 2.017 178.312 176.300 -0.009 0.000 0.997 141 D CA 1.797 55.795 54.000 -0.002 0.000 0.863 141 D CB -0.131 40.681 40.800 0.019 0.000 0.928 141 D HN 0.448 nan 8.370 nan 0.000 0.458 142 G N 1.175 109.959 108.800 -0.027 0.000 2.459 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 142 G C 2.052 176.915 174.900 -0.062 0.000 1.183 142 G CA 0.899 45.972 45.100 -0.046 0.000 0.776 142 G HN 0.350 nan 8.290 nan 0.000 0.552 143 L N 0.289 121.476 121.223 -0.061 0.000 2.012 143 L HA -0.093 4.247 4.340 0.000 0.000 0.210 143 L C 2.712 179.563 176.870 -0.032 0.000 1.073 143 L CA 1.613 56.418 54.840 -0.059 0.000 0.748 143 L CB -0.488 41.541 42.059 -0.049 0.000 0.891 143 L HN 0.319 nan 8.230 nan 0.000 0.431 144 E N 0.264 120.456 120.200 -0.014 0.000 2.401 144 E HA -0.225 4.125 4.350 0.000 0.000 0.199 144 E C 1.547 178.154 176.600 0.011 0.000 1.023 144 E CA 0.756 57.158 56.400 0.003 0.000 0.859 144 E CB 0.097 29.805 29.700 0.013 0.000 0.780 144 E HN 0.410 nan 8.360 nan 0.000 0.523 145 N N -0.047 118.654 118.700 0.002 0.000 2.409 145 N HA 0.027 4.767 4.740 0.000 0.000 0.174 145 N C 0.570 176.104 175.510 0.040 0.000 1.037 145 N CA 0.298 53.358 53.050 0.017 0.000 0.898 145 N CB 0.077 38.568 38.487 0.007 0.000 1.010 145 N HN 0.215 nan 8.380 nan 0.000 0.445 146 M N 0.739 120.349 119.600 0.017 0.000 2.238 146 M HA 0.268 4.748 4.480 0.000 0.000 0.347 146 M C -1.113 175.282 176.300 0.157 0.000 1.173 146 M CA -0.401 54.969 55.300 0.117 0.000 1.147 146 M CB 0.633 33.201 32.600 -0.053 0.000 1.547 146 M HN -0.004 nan 8.290 nan 0.000 0.455 147 N N 1.415 120.252 118.700 0.230 0.000 2.284 147 N HA 0.473 5.213 4.740 0.000 0.000 0.300 147 N C -0.908 174.633 175.510 0.052 0.000 1.047 147 N CA -0.837 52.267 53.050 0.091 0.000 0.821 147 N CB 1.590 40.104 38.487 0.045 0.000 1.337 147 N HN 0.848 nan 8.380 nan 0.000 0.482 148 S N 0.910 116.629 115.700 0.031 0.000 2.580 148 S HA 0.219 4.689 4.470 0.000 0.000 0.266 148 S C -1.315 173.275 174.600 -0.018 0.000 1.354 148 S CA -0.709 57.499 58.200 0.013 0.000 1.008 148 S CB 0.716 63.923 63.200 0.012 0.000 0.898 148 S HN 0.602 nan 8.310 nan 0.000 0.555 149 P HA -0.195 nan 4.420 nan 0.000 0.215 149 P C 1.421 178.708 177.300 -0.023 0.000 1.157 149 P CA 1.564 64.644 63.100 -0.034 0.000 0.863 149 P CB -0.205 31.479 31.700 -0.025 0.000 0.787 150 E N -0.854 119.338 120.200 -0.013 0.000 2.267 150 E HA -0.162 4.188 4.350 0.000 0.000 0.197 150 E C 1.892 178.487 176.600 -0.008 0.000 0.998 150 E CA 0.967 57.362 56.400 -0.008 0.000 0.830 150 E CB -0.809 28.889 29.700 -0.004 0.000 0.751 150 E HN 0.142 nan 8.360 nan 0.000 0.491 151 M N 1.064 120.659 119.600 -0.008 0.000 2.254 151 M HA -0.028 4.452 4.480 0.000 0.000 0.265 151 M C 2.206 178.500 176.300 -0.011 0.000 1.066 151 M CA 0.647 55.944 55.300 -0.005 0.000 1.123 151 M CB -0.203 32.397 32.600 0.001 0.000 1.388 151 M HN 0.029 nan 8.290 nan 0.000 0.425 152 V N -0.261 119.640 119.914 -0.022 0.000 2.407 152 V HA -0.086 4.034 4.120 0.000 0.000 0.245 152 V C 2.472 178.555 176.094 -0.019 0.000 1.041 152 V CA 1.442 63.726 62.300 -0.027 0.000 1.040 152 V CB -1.405 30.390 31.823 -0.046 0.000 0.671 152 V HN 0.456 nan 8.190 nan 0.000 0.455 153 A N -0.045 122.765 122.820 -0.017 0.000 2.125 153 A HA 0.007 4.327 4.320 0.000 0.000 0.219 153 A C 2.256 179.835 177.584 -0.008 0.000 1.156 153 A CA 1.841 53.871 52.037 -0.012 0.000 0.671 153 A CB -0.444 18.550 19.000 -0.011 0.000 0.794 153 A HN 0.558 nan 8.150 nan 0.000 0.459 154 A N -0.235 122.580 122.820 -0.007 0.000 1.943 154 A HA 0.069 4.389 4.320 0.000 0.000 0.213 154 A C 2.002 179.583 177.584 -0.004 0.000 1.181 154 A CA 1.169 53.203 52.037 -0.004 0.000 0.653 154 A CB -0.223 18.776 19.000 -0.003 0.000 0.833 154 A HN 0.460 nan 8.150 nan 0.000 0.451 155 K N -0.003 120.394 120.400 -0.005 0.000 2.103 155 K HA -0.128 4.192 4.320 0.000 0.000 0.207 155 K C 0.683 177.281 176.600 -0.004 0.000 1.048 155 K CA 1.345 57.630 56.287 -0.003 0.000 0.930 155 K CB -0.105 32.392 32.500 -0.005 0.000 0.716 155 K HN 0.664 nan 8.250 nan 0.000 0.444 156 R N -1.571 118.926 120.500 -0.006 0.000 2.912 156 R HA 0.594 4.934 4.340 0.000 0.000 0.262 156 R C 0.418 176.715 176.300 -0.005 0.000 1.057 156 R CA -0.533 55.564 56.100 -0.005 0.000 0.981 156 R CB 1.531 31.828 30.300 -0.006 0.000 1.201 156 R HN 0.080 nan 8.270 nan 0.000 0.484 157 G N 0.195 108.993 108.800 -0.004 0.000 4.257 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.270 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.270 157 G C -0.720 174.179 174.900 -0.002 0.000 1.717 157 G CA 0.256 45.354 45.100 -0.003 0.000 1.170 157 G HN 0.772 nan 8.290 nan 0.000 0.642 158 K N 0.000 120.399 120.400 -0.002 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 -0.001 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543