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 1wsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGAAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 1.531 122.776 121.223 0.035 0.000 2.439 2 L HA 0.570 4.903 4.340 -0.012 0.000 0.259 2 L C 0.172 177.065 176.870 0.039 0.000 1.129 2 L CA -0.991 53.869 54.840 0.033 0.000 0.803 2 L CB 0.798 42.878 42.059 0.036 0.000 1.161 2 L HN 0.646 nan 8.230 nan 0.000 0.462 3 K N 1.671 122.071 120.400 -0.001 0.000 2.298 3 K HA 0.145 4.458 4.320 -0.012 0.000 0.280 3 K C -0.527 176.074 176.600 0.001 0.000 1.032 3 K CA -0.241 56.036 56.287 -0.017 0.000 0.958 3 K CB 0.957 33.235 32.500 -0.371 0.000 0.978 3 K HN 0.477 nan 8.250 nan 0.000 0.472 4 Q N 2.805 122.676 119.800 0.119 0.000 2.372 4 Q HA 0.273 4.606 4.340 -0.012 0.000 0.259 4 Q C -1.359 174.705 176.000 0.108 0.000 0.993 4 Q CA -0.605 55.236 55.803 0.063 0.000 0.854 4 Q CB 1.201 29.975 28.738 0.060 0.000 1.231 4 Q HN 0.328 nan 8.270 nan 0.000 0.462 5 V N 3.820 123.726 119.914 -0.013 0.000 2.513 5 V HA 0.344 4.457 4.120 -0.012 0.000 0.299 5 V C -0.326 175.709 176.094 -0.099 0.000 1.035 5 V CA -0.764 61.529 62.300 -0.012 0.000 0.889 5 V CB 1.791 33.549 31.823 -0.109 0.000 0.988 5 V HN 0.808 nan 8.190 nan 0.000 0.440 6 E N 4.004 124.158 120.200 -0.076 0.000 2.227 6 E HA 0.587 4.930 4.350 -0.012 0.000 0.282 6 E C -1.066 175.345 176.600 -0.315 0.000 1.015 6 E CA -0.296 55.958 56.400 -0.243 0.000 0.823 6 E CB 1.827 31.440 29.700 -0.146 0.000 1.081 6 E HN 0.499 nan 8.360 nan 0.000 0.396 7 I N 3.450 123.701 120.570 -0.531 0.000 2.498 7 I HA 0.354 4.517 4.170 -0.012 0.000 0.290 7 I C -1.075 174.682 176.117 -0.601 0.000 1.032 7 I CA -0.736 60.330 61.300 -0.391 0.000 1.073 7 I CB 1.118 38.941 38.000 -0.295 0.000 1.251 7 I HN 0.394 nan 8.210 nan 0.000 0.426 8 F N 3.193 123.149 119.950 0.012 0.000 2.507 8 F HA 0.615 5.135 4.527 -0.012 0.000 0.325 8 F C 0.314 176.153 175.800 0.064 0.000 1.116 8 F CA -0.614 57.408 58.000 0.037 0.000 0.930 8 F CB 2.335 41.369 39.000 0.057 0.000 1.146 8 F HN 0.335 nan 8.300 nan 0.000 0.447 9 T N -0.761 113.928 114.554 0.226 0.000 2.900 9 T HA 0.741 5.083 4.350 -0.012 0.000 0.303 9 T C -1.759 173.056 174.700 0.191 0.000 1.142 9 T CA -0.633 61.580 62.100 0.189 0.000 1.007 9 T CB 2.582 71.526 68.868 0.126 0.000 1.156 9 T HN 0.515 nan 8.240 nan 0.000 0.490 10 D N -0.687 119.826 120.400 0.188 0.000 2.663 10 D HA 0.651 5.283 4.640 -0.012 0.000 0.233 10 D C -0.684 175.723 176.300 0.179 0.000 1.240 10 D CA -0.013 54.088 54.000 0.169 0.000 0.774 10 D CB 1.974 42.863 40.800 0.148 0.000 1.443 10 D HN 1.065 nan 8.370 nan 0.000 0.441 11 G N 0.009 108.898 108.800 0.148 0.000 2.619 11 G HA2 0.698 4.651 3.960 -0.012 0.000 0.296 11 G HA3 0.698 4.651 3.960 -0.012 0.000 0.296 11 G C -1.239 173.719 174.900 0.096 0.000 1.334 11 G CA -0.417 44.769 45.100 0.144 0.000 0.934 11 G HN 0.792 nan 8.290 nan 0.000 0.476 12 S N -2.002 113.744 115.700 0.077 0.000 2.596 12 S HA 0.755 5.218 4.470 -0.012 0.000 0.270 12 S C -1.385 173.231 174.600 0.027 0.000 1.155 12 S CA -0.876 57.352 58.200 0.047 0.000 0.827 12 S CB 1.669 64.896 63.200 0.046 0.000 1.130 12 S HN 1.577 nan 8.310 nan 0.000 0.467 13 C N 1.398 120.703 119.300 0.008 0.000 2.985 13 C HA 0.538 4.990 4.460 -0.012 0.000 0.332 13 C C 0.887 175.871 174.990 -0.011 0.000 1.164 13 C CA -0.726 58.286 59.018 -0.010 0.000 1.347 13 C CB 0.404 28.121 27.740 -0.038 0.000 1.764 13 C HN 1.019 nan 8.230 nan 0.000 0.489 14 L N 3.689 124.904 121.223 -0.013 0.000 2.552 14 L HA 0.308 4.640 4.340 -0.012 0.000 0.227 14 L C 1.299 178.161 176.870 -0.015 0.000 1.146 14 L CA 1.182 56.016 54.840 -0.010 0.000 0.858 14 L CB -0.579 41.474 42.059 -0.009 0.000 0.969 14 L HN 0.918 nan 8.230 nan 0.000 0.451 15 G N -0.867 107.918 108.800 -0.026 0.000 2.554 15 G HA2 0.224 4.177 3.960 -0.012 0.000 0.306 15 G HA3 0.224 4.177 3.960 -0.012 0.000 0.306 15 G C -1.721 173.156 174.900 -0.038 0.000 1.320 15 G CA -0.495 44.590 45.100 -0.025 0.000 0.800 15 G HN -0.063 nan 8.290 nan 0.000 0.481 16 N N 1.205 119.890 118.700 -0.025 0.000 2.727 16 N HA 0.472 5.204 4.740 -0.012 0.000 0.252 16 N C -2.150 173.366 175.510 0.009 0.000 1.283 16 N CA -1.009 52.029 53.050 -0.019 0.000 0.782 16 N CB 1.437 39.923 38.487 -0.001 0.000 1.199 16 N HN 0.515 nan 8.380 nan 0.000 0.520 17 P HA 0.793 nan 4.420 nan 0.000 0.284 17 P C -0.134 177.106 177.300 -0.100 0.000 1.292 17 P CA -0.402 62.621 63.100 -0.128 0.000 0.800 17 P CB 1.634 33.167 31.700 -0.279 0.000 1.188 18 G N -1.282 107.435 108.800 -0.138 0.000 2.342 18 G HA2 0.432 4.384 3.960 -0.012 0.000 0.297 18 G HA3 0.432 4.384 3.960 -0.012 0.000 0.297 18 G C -3.420 171.435 174.900 -0.075 0.000 1.313 18 G CA -0.856 44.197 45.100 -0.079 0.000 0.830 18 G HN 0.280 nan 8.290 nan 0.000 0.506 19 P HA 0.487 nan 4.420 nan 0.000 0.271 19 P C 0.316 177.613 177.300 -0.005 0.000 1.218 19 P CA 0.489 63.582 63.100 -0.012 0.000 0.780 19 P CB 1.451 33.146 31.700 -0.008 0.000 0.901 20 G N 0.177 108.996 108.800 0.032 0.000 2.682 20 G HA2 0.724 4.676 3.960 -0.012 0.000 0.290 20 G HA3 0.724 4.676 3.960 -0.012 0.000 0.290 20 G C -1.301 173.662 174.900 0.105 0.000 1.425 20 G CA -0.577 44.549 45.100 0.042 0.000 0.807 20 G HN 0.691 nan 8.290 nan 0.000 0.482 21 G N -1.733 107.126 108.800 0.098 0.000 2.608 21 G HA2 0.743 4.695 3.960 -0.012 0.000 0.291 21 G HA3 0.743 4.695 3.960 -0.012 0.000 0.291 21 G C -1.634 173.346 174.900 0.135 0.000 1.425 21 G CA -0.242 44.918 45.100 0.099 0.000 0.787 21 G HN 1.540 nan 8.290 nan 0.000 0.484 22 Y N -1.634 118.750 120.300 0.138 0.000 2.605 22 Y HA 0.884 5.427 4.550 -0.012 0.000 0.343 22 Y C 0.060 176.032 175.900 0.119 0.000 1.036 22 Y CA -1.647 56.522 58.100 0.115 0.000 1.065 22 Y CB 1.874 40.402 38.460 0.114 0.000 1.288 22 Y HN 1.022 nan 8.280 nan 0.000 0.481 23 G N 0.201 109.237 108.800 0.393 0.000 2.740 23 G HA2 0.749 4.702 3.960 -0.012 0.000 0.296 23 G HA3 0.749 4.702 3.960 -0.012 0.000 0.296 23 G C -2.048 173.054 174.900 0.336 0.000 1.439 23 G CA -0.531 44.750 45.100 0.302 0.000 1.066 23 G HN 1.197 nan 8.290 nan 0.000 0.527 24 A N 1.743 124.782 122.820 0.365 0.000 2.520 24 A HA 0.858 5.171 4.320 -0.012 0.000 0.298 24 A C -1.184 176.617 177.584 0.361 0.000 1.051 24 A CA -0.568 51.666 52.037 0.329 0.000 0.690 24 A CB 1.350 20.512 19.000 0.269 0.000 1.281 24 A HN 0.729 nan 8.150 nan 0.000 0.402 25 I N 1.714 122.484 120.570 0.334 0.000 2.498 25 I HA 0.373 4.535 4.170 -0.012 0.000 0.290 25 I C -1.368 174.948 176.117 0.333 0.000 1.032 25 I CA -0.711 60.781 61.300 0.319 0.000 1.073 25 I CB 1.957 40.123 38.000 0.276 0.000 1.251 25 I HN 0.446 nan 8.210 nan 0.000 0.426 26 L N 6.726 128.124 121.223 0.291 0.000 2.296 26 L HA 0.518 4.850 4.340 -0.012 0.000 0.286 26 L C -0.128 176.863 176.870 0.201 0.000 1.023 26 L CA -0.191 54.777 54.840 0.212 0.000 0.812 26 L CB 1.271 43.470 42.059 0.232 0.000 1.223 26 L HN 0.447 nan 8.230 nan 0.000 0.421 27 R N 3.289 123.903 120.500 0.189 0.000 2.480 27 R HA 0.429 4.762 4.340 -0.012 0.000 0.306 27 R C -1.929 174.498 176.300 0.213 0.000 0.958 27 R CA -0.741 55.477 56.100 0.196 0.000 0.861 27 R CB 1.707 32.153 30.300 0.244 0.000 1.171 27 R HN 0.649 nan 8.270 nan 0.000 0.445 28 Y N 3.493 123.818 120.300 0.041 0.000 2.362 28 Y HA 0.220 4.763 4.550 -0.013 0.000 0.326 28 Y C -0.235 175.677 175.900 0.020 0.000 1.083 28 Y CA -0.679 57.434 58.100 0.021 0.000 1.073 28 Y CB 1.129 39.598 38.460 0.015 0.000 1.211 28 Y HN 0.673 nan 8.280 nan 0.000 0.433 29 R N 4.473 124.642 120.500 -0.552 0.000 3.322 29 R HA -0.237 4.095 4.340 -0.012 0.000 0.253 29 R C 0.981 177.158 176.300 -0.206 0.000 0.987 29 R CA 1.291 57.100 56.100 -0.485 0.000 0.666 29 R CB -1.890 27.952 30.300 -0.763 0.000 1.072 29 R HN 1.564 nan 8.270 nan 0.000 0.447 30 G N -0.534 108.205 108.800 -0.101 0.000 2.284 30 G HA2 -0.405 3.548 3.960 -0.012 0.000 0.261 30 G HA3 -0.405 3.548 3.960 -0.012 0.000 0.261 30 G C 0.392 175.286 174.900 -0.010 0.000 0.997 30 G CA 0.856 45.930 45.100 -0.042 0.000 0.621 30 G HN 0.467 nan 8.290 nan 0.000 0.534 31 R N 0.711 121.211 120.500 0.001 0.000 2.531 31 R HA 0.629 4.961 4.340 -0.012 0.000 0.273 31 R C -0.104 176.240 176.300 0.073 0.000 1.070 31 R CA -0.200 55.924 56.100 0.040 0.000 1.112 31 R CB 0.958 31.300 30.300 0.069 0.000 1.049 31 R HN 0.398 nan 8.270 nan 0.000 0.508 32 E N 1.356 121.589 120.200 0.056 0.000 2.292 32 E HA 0.272 4.615 4.350 -0.012 0.000 0.272 32 E C -1.430 175.185 176.600 0.025 0.000 0.881 32 E CA -0.682 55.755 56.400 0.062 0.000 0.754 32 E CB 1.683 31.409 29.700 0.043 0.000 1.201 32 E HN 0.312 nan 8.360 nan 0.000 0.425 33 K N 1.885 122.303 120.400 0.031 0.000 2.397 33 K HA 0.440 4.753 4.320 -0.012 0.000 0.253 33 K C -1.110 175.387 176.600 -0.172 0.000 0.932 33 K CA -0.674 55.550 56.287 -0.104 0.000 0.795 33 K CB 2.322 34.801 32.500 -0.035 0.000 1.159 33 K HN 0.323 nan 8.250 nan 0.000 0.424 34 T N 2.222 116.556 114.554 -0.367 0.000 2.888 34 T HA 0.632 4.975 4.350 -0.012 0.000 0.284 34 T C -1.113 173.255 174.700 -0.553 0.000 1.017 34 T CA -0.463 61.491 62.100 -0.243 0.000 1.022 34 T CB 0.449 69.253 68.868 -0.106 0.000 1.013 34 T HN 0.264 nan 8.240 nan 0.000 0.465 35 F N 1.054 121.076 119.950 0.120 0.000 2.561 35 F HA 0.662 5.182 4.527 -0.012 0.000 0.313 35 F C 0.237 176.156 175.800 0.197 0.000 1.126 35 F CA -0.722 57.383 58.000 0.176 0.000 0.918 35 F CB 2.317 41.458 39.000 0.236 0.000 1.199 35 F HN 0.484 nan 8.300 nan 0.000 0.444 36 S N 2.062 117.886 115.700 0.207 0.000 2.535 36 S HA 0.926 5.389 4.470 -0.012 0.000 0.272 36 S C -1.651 172.720 174.600 -0.383 0.000 1.149 36 S CA -0.206 57.897 58.200 -0.161 0.000 0.888 36 S CB 1.488 64.640 63.200 -0.080 0.000 1.110 36 S HN 1.243 nan 8.310 nan 0.000 0.463 37 A N 2.079 124.408 122.820 -0.818 0.000 2.604 37 A HA 0.889 5.201 4.320 -0.012 0.000 0.295 37 A C -0.274 177.055 177.584 -0.424 0.000 1.067 37 A CA -0.260 51.463 52.037 -0.523 0.000 0.683 37 A CB 1.138 19.919 19.000 -0.364 0.000 1.281 37 A HN 1.421 nan 8.150 nan 0.000 0.407 38 G N -0.374 108.233 108.800 -0.323 0.000 2.482 38 G HA2 0.635 4.587 3.960 -0.012 0.000 0.317 38 G HA3 0.635 4.587 3.960 -0.012 0.000 0.317 38 G C -1.703 173.026 174.900 -0.284 0.000 1.241 38 G CA -0.393 44.612 45.100 -0.158 0.000 0.967 38 G HN 0.508 nan 8.290 nan 0.000 0.482 39 Y N 0.294 120.571 120.300 -0.038 0.000 2.409 39 Y HA 0.336 4.879 4.550 -0.012 0.000 0.343 39 Y C 1.852 177.729 175.900 -0.038 0.000 0.973 39 Y CA -0.422 57.665 58.100 -0.023 0.000 1.064 39 Y CB 2.327 40.783 38.460 -0.006 0.000 1.207 39 Y HN 0.694 nan 8.280 nan 0.000 0.452 40 T N -0.864 113.740 114.554 0.083 0.000 2.720 40 T HA -0.142 4.200 4.350 -0.012 0.000 0.268 40 T C 0.706 175.416 174.700 0.017 0.000 1.037 40 T CA 1.117 63.238 62.100 0.034 0.000 1.144 40 T CB 0.076 68.958 68.868 0.025 0.000 0.864 40 T HN 0.540 nan 8.240 nan 0.000 0.444 41 R N 0.141 120.649 120.500 0.013 0.000 2.518 41 R HA 0.526 4.858 4.340 -0.012 0.000 0.296 41 R C -1.201 174.935 176.300 -0.273 0.000 1.080 41 R CA -0.181 55.857 56.100 -0.104 0.000 0.922 41 R CB 1.929 32.194 30.300 -0.057 0.000 1.184 41 R HN 0.264 nan 8.270 nan 0.000 0.445 42 T N 0.656 114.973 114.554 -0.395 0.000 2.627 42 T HA 0.485 4.828 4.350 -0.012 0.000 0.294 42 T C -1.380 173.042 174.700 -0.463 0.000 1.230 42 T CA -0.017 61.763 62.100 -0.533 0.000 1.084 42 T CB 1.339 70.050 68.868 -0.262 0.000 1.693 42 T HN 0.645 nan 8.240 nan 0.000 0.465 43 T N -0.503 113.881 114.554 -0.283 0.000 2.883 43 T HA 0.441 4.783 4.350 -0.012 0.000 0.296 43 T C 0.793 175.425 174.700 -0.113 0.000 1.117 43 T CA -0.328 61.671 62.100 -0.169 0.000 1.006 43 T CB 1.573 70.382 68.868 -0.098 0.000 1.191 43 T HN 0.589 nan 8.240 nan 0.000 0.508 44 N N 1.319 119.969 118.700 -0.084 0.000 2.061 44 N HA -0.178 4.555 4.740 -0.012 0.000 0.193 44 N C 1.555 177.018 175.510 -0.078 0.000 1.030 44 N CA 2.441 55.458 53.050 -0.055 0.000 0.856 44 N CB -0.514 37.951 38.487 -0.036 0.000 1.023 44 N HN 0.699 nan 8.380 nan 0.000 0.424 45 N N -0.617 117.979 118.700 -0.174 0.000 2.104 45 N HA -0.109 4.623 4.740 -0.012 0.000 0.190 45 N C 1.706 177.120 175.510 -0.160 0.000 1.024 45 N CA 0.863 53.715 53.050 -0.330 0.000 0.853 45 N CB -0.075 37.883 38.487 -0.882 0.000 1.008 45 N HN 0.282 nan 8.380 nan 0.000 0.424 46 R N 0.092 120.511 120.500 -0.135 0.000 2.115 46 R HA 0.021 4.353 4.340 -0.012 0.000 0.230 46 R C 1.962 178.199 176.300 -0.106 0.000 1.111 46 R CA 0.929 56.965 56.100 -0.106 0.000 0.976 46 R CB -0.047 30.192 30.300 -0.101 0.000 0.870 46 R HN 0.248 nan 8.270 nan 0.000 0.445 47 M N 0.422 119.979 119.600 -0.071 0.000 2.200 47 M HA -0.090 4.382 4.480 -0.012 0.000 0.265 47 M C 1.735 178.060 176.300 0.043 0.000 1.066 47 M CA 1.507 56.808 55.300 0.002 0.000 1.127 47 M CB -0.553 32.074 32.600 0.045 0.000 1.379 47 M HN 0.143 nan 8.290 nan 0.000 0.420 48 E N 0.141 120.366 120.200 0.042 0.000 2.077 48 E HA -0.145 4.198 4.350 -0.012 0.000 0.193 48 E C 2.182 178.809 176.600 0.046 0.000 0.989 48 E CA 0.902 57.354 56.400 0.087 0.000 0.800 48 E CB -0.040 29.745 29.700 0.141 0.000 0.746 48 E HN 0.423 nan 8.360 nan 0.000 0.452 49 L N 0.045 121.255 121.223 -0.021 0.000 2.005 49 L HA -0.183 4.149 4.340 -0.012 0.000 0.207 49 L C 2.596 179.380 176.870 -0.143 0.000 1.072 49 L CA 0.821 55.578 54.840 -0.139 0.000 0.744 49 L CB -0.226 41.667 42.059 -0.277 0.000 0.895 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 M N -0.017 119.485 119.600 -0.162 0.000 2.149 50 M HA -0.192 4.280 4.480 -0.012 0.000 0.261 50 M C 2.235 178.287 176.300 -0.414 0.000 1.064 50 M CA 2.053 57.199 55.300 -0.257 0.000 1.102 50 M CB -0.473 31.990 32.600 -0.228 0.000 1.369 50 M HN 0.225 nan 8.290 nan 0.000 0.408 51 A N -0.417 122.239 122.820 -0.272 0.000 1.883 51 A HA -0.046 4.266 4.320 -0.012 0.000 0.217 51 A C 2.366 179.846 177.584 -0.174 0.000 1.186 51 A CA 2.325 54.225 52.037 -0.228 0.000 0.624 51 A CB -1.471 17.570 19.000 0.068 0.000 0.822 51 A HN 0.634 nan 8.150 nan 0.000 0.444 52 A N -0.275 122.500 122.820 -0.075 0.000 1.898 52 A HA -0.024 4.289 4.320 -0.012 0.000 0.216 52 A C 2.137 179.666 177.584 -0.092 0.000 1.181 52 A CA 1.423 53.446 52.037 -0.025 0.000 0.620 52 A CB -0.587 18.483 19.000 0.117 0.000 0.819 52 A HN 0.500 nan 8.150 nan 0.000 0.442 53 I N -0.405 120.090 120.570 -0.124 0.000 2.179 53 I HA -0.221 3.942 4.170 -0.012 0.000 0.242 53 I C 2.340 178.337 176.117 -0.199 0.000 1.088 53 I CA 1.260 62.482 61.300 -0.129 0.000 1.357 53 I CB -0.401 37.519 38.000 -0.134 0.000 1.051 53 I HN 0.146 nan 8.210 nan 0.000 0.409 54 V N 1.046 120.772 119.914 -0.314 0.000 2.343 54 V HA -0.281 3.831 4.120 -0.012 0.000 0.247 54 V C 2.704 178.528 176.094 -0.450 0.000 1.051 54 V CA 1.938 64.011 62.300 -0.379 0.000 1.036 54 V CB -1.006 30.498 31.823 -0.532 0.000 0.654 54 V HN 0.490 nan 8.190 nan 0.000 0.451 55 A N -0.125 122.467 122.820 -0.379 0.000 1.858 55 A HA -0.156 4.156 4.320 -0.012 0.000 0.216 55 A C 2.214 179.603 177.584 -0.325 0.000 1.190 55 A CA 1.860 53.676 52.037 -0.367 0.000 0.617 55 A CB -0.550 18.334 19.000 -0.194 0.000 0.827 55 A HN 0.488 nan 8.150 nan 0.000 0.443 56 L N -0.738 120.335 121.223 -0.250 0.000 2.056 56 L HA -0.172 4.161 4.340 -0.012 0.000 0.207 56 L C 2.495 179.268 176.870 -0.163 0.000 1.078 56 L CA 1.489 56.190 54.840 -0.232 0.000 0.749 56 L CB -0.593 41.385 42.059 -0.134 0.000 0.901 56 L HN 0.457 nan 8.230 nan 0.000 0.433 57 E N 0.173 120.289 120.200 -0.140 0.000 2.333 57 E HA -0.166 4.176 4.350 -0.012 0.000 0.198 57 E C 2.114 178.641 176.600 -0.121 0.000 1.007 57 E CA 0.816 57.162 56.400 -0.090 0.000 0.845 57 E CB -0.078 29.567 29.700 -0.091 0.000 0.766 57 E HN 0.489 nan 8.360 nan 0.000 0.507 58 A N 0.902 123.585 122.820 -0.228 0.000 2.168 58 A HA -0.012 4.301 4.320 -0.012 0.000 0.215 58 A C 1.040 178.562 177.584 -0.104 0.000 1.152 58 A CA 0.305 52.211 52.037 -0.218 0.000 0.716 58 A CB -0.202 18.495 19.000 -0.505 0.000 0.794 58 A HN 0.078 nan 8.150 nan 0.000 0.465 59 L N 0.458 121.612 121.223 -0.115 0.000 2.281 59 L HA 0.220 4.553 4.340 -0.012 0.000 0.285 59 L C 0.598 177.473 176.870 0.008 0.000 1.074 59 L CA -0.682 54.111 54.840 -0.078 0.000 0.817 59 L CB 0.953 42.897 42.059 -0.192 0.000 1.168 59 L HN 0.027 nan 8.230 nan 0.000 0.434 60 K N 2.915 123.309 120.400 -0.011 0.000 2.417 60 K HA 0.116 4.429 4.320 -0.012 0.000 0.196 60 K C 0.115 176.683 176.600 -0.053 0.000 1.023 60 K CA 0.197 56.472 56.287 -0.020 0.000 1.122 60 K CB 0.085 32.570 32.500 -0.026 0.000 0.850 60 K HN 0.740 nan 8.250 nan 0.000 0.521 61 E N -0.915 119.268 120.200 -0.028 0.000 2.413 61 E HA 0.263 4.606 4.350 -0.012 0.000 0.277 61 E C -1.186 175.417 176.600 0.005 0.000 0.958 61 E CA -0.871 55.465 56.400 -0.106 0.000 0.779 61 E CB 0.706 30.355 29.700 -0.085 0.000 1.278 61 E HN 0.108 nan 8.360 nan 0.000 0.456 62 H N -0.363 118.693 119.070 -0.023 0.000 2.964 62 H HA 0.217 4.766 4.556 -0.011 0.000 0.328 62 H C -0.475 174.906 175.328 0.087 0.000 1.030 62 H CA -0.077 55.936 56.048 -0.057 0.000 1.445 62 H CB 0.449 30.149 29.762 -0.104 0.000 1.449 62 H HN 0.384 nan 8.280 nan 0.000 0.581 63 C N 2.382 121.935 119.300 0.420 0.000 3.213 63 C HA 0.290 4.742 4.460 -0.012 0.000 0.319 63 C C -0.171 174.881 174.990 0.103 0.000 1.386 63 C CA -0.966 58.152 59.018 0.167 0.000 1.494 63 C CB 1.937 29.685 27.740 0.015 0.000 1.905 63 C HN 0.772 nan 8.230 nan 0.000 0.456 64 E N 0.589 120.793 120.200 0.007 0.000 2.156 64 E HA 0.591 4.934 4.350 -0.012 0.000 0.279 64 E C -1.278 175.265 176.600 -0.095 0.000 0.965 64 E CA -0.181 56.201 56.400 -0.030 0.000 0.789 64 E CB 1.525 31.213 29.700 -0.020 0.000 1.098 64 E HN 0.368 nan 8.360 nan 0.000 0.397 65 V N 4.718 124.537 119.914 -0.159 0.000 2.656 65 V HA 0.377 4.489 4.120 -0.012 0.000 0.307 65 V C -0.343 175.564 176.094 -0.311 0.000 1.051 65 V CA -0.709 61.438 62.300 -0.256 0.000 0.893 65 V CB 1.730 33.340 31.823 -0.354 0.000 0.999 65 V HN 0.601 nan 8.190 nan 0.000 0.426 66 I N 5.397 125.777 120.570 -0.317 0.000 2.388 66 I HA 0.388 4.551 4.170 -0.012 0.000 0.281 66 I C -0.419 175.416 176.117 -0.471 0.000 1.046 66 I CA -0.174 60.917 61.300 -0.348 0.000 1.187 66 I CB 1.166 39.011 38.000 -0.257 0.000 1.351 66 I HN 0.394 nan 8.210 nan 0.000 0.472 67 L N 5.605 126.482 121.223 -0.577 0.000 2.261 67 L HA 0.368 4.701 4.340 -0.012 0.000 0.289 67 L C 0.267 176.885 176.870 -0.419 0.000 1.059 67 L CA 0.052 54.539 54.840 -0.588 0.000 0.816 67 L CB 1.053 42.578 42.059 -0.889 0.000 1.191 67 L HN 0.540 nan 8.230 nan 0.000 0.431 68 S N 3.723 119.217 115.700 -0.344 0.000 2.438 68 S HA 0.643 5.105 4.470 -0.012 0.000 0.316 68 S C -0.468 174.170 174.600 0.064 0.000 1.084 68 S CA -0.292 57.831 58.200 -0.127 0.000 1.107 68 S CB 1.081 64.245 63.200 -0.060 0.000 0.981 68 S HN 0.745 nan 8.310 nan 0.000 0.466 69 T N 1.976 116.612 114.554 0.137 0.000 2.853 69 T HA 0.365 4.708 4.350 -0.012 0.000 0.311 69 T C -1.181 173.679 174.700 0.267 0.000 1.307 69 T CA -0.595 61.639 62.100 0.224 0.000 1.019 69 T CB 1.515 70.555 68.868 0.287 0.000 1.264 69 T HN 0.702 nan 8.240 nan 0.000 0.497 70 D N 1.507 122.030 120.400 0.205 0.000 2.463 70 D HA 0.145 4.778 4.640 -0.012 0.000 0.224 70 D C -0.322 176.080 176.300 0.170 0.000 1.174 70 D CA -0.378 53.724 54.000 0.170 0.000 0.829 70 D CB 0.028 40.878 40.800 0.082 0.000 0.993 70 D HN 0.264 nan 8.370 nan 0.000 0.497 71 S N 1.694 117.529 115.700 0.225 0.000 2.423 71 S HA 0.043 4.506 4.470 -0.012 0.000 0.302 71 S C 1.325 175.982 174.600 0.096 0.000 1.143 71 S CA -0.480 57.830 58.200 0.183 0.000 1.080 71 S CB 1.540 64.875 63.200 0.225 0.000 1.081 71 S HN 0.153 nan 8.310 nan 0.000 0.522 72 Q N 1.742 121.577 119.800 0.059 0.000 2.084 72 Q HA -0.153 4.180 4.340 -0.012 0.000 0.202 72 Q C 1.596 177.583 176.000 -0.022 0.000 0.978 72 Q CA 1.563 57.341 55.803 -0.042 0.000 0.844 72 Q CB -0.458 28.285 28.738 0.008 0.000 0.898 72 Q HN 0.878 nan 8.270 nan 0.000 0.426 73 Y N 1.222 121.529 120.300 0.012 0.000 2.128 73 Y HA -0.238 4.305 4.550 -0.011 0.000 0.284 73 Y C 2.249 178.230 175.900 0.135 0.000 1.154 73 Y CA 1.264 59.441 58.100 0.130 0.000 1.149 73 Y CB -0.367 38.217 38.460 0.207 0.000 0.976 73 Y HN -0.139 nan 8.280 nan 0.000 0.505 74 V N 0.907 120.868 119.914 0.078 0.000 2.295 74 V HA -0.323 3.790 4.120 -0.012 0.000 0.246 74 V C 2.570 178.523 176.094 -0.234 0.000 1.049 74 V CA 2.291 64.604 62.300 0.021 0.000 1.024 74 V CB -0.793 31.116 31.823 0.143 0.000 0.648 74 V HN 0.362 nan 8.190 nan 0.000 0.447 75 R N -0.128 120.034 120.500 -0.564 0.000 2.080 75 R HA -0.247 4.086 4.340 -0.012 0.000 0.236 75 R C 2.420 178.160 176.300 -0.932 0.000 1.137 75 R CA 2.228 57.560 56.100 -1.281 0.000 0.943 75 R CB -0.296 29.010 30.300 -1.657 0.000 0.846 75 R HN 0.598 nan 8.270 nan 0.000 0.431 76 Q N -0.968 118.328 119.800 -0.840 0.000 2.096 76 Q HA -0.117 4.215 4.340 -0.012 0.000 0.204 76 Q C 2.088 177.157 176.000 -1.552 0.000 0.982 76 Q CA 1.513 56.626 55.803 -1.150 0.000 0.850 76 Q CB -0.202 27.794 28.738 -1.238 0.000 0.901 76 Q HN 0.593 nan 8.270 nan 0.000 0.422 77 G N 0.926 109.009 108.800 -1.195 0.000 2.402 77 G HA2 -0.194 3.758 3.960 -0.012 0.000 0.216 77 G HA3 -0.194 3.758 3.960 -0.012 0.000 0.216 77 G C 1.382 175.861 174.900 -0.701 0.000 1.162 77 G CA 0.443 44.923 45.100 -1.034 0.000 0.777 77 G HN 0.153 nan 8.290 nan 0.000 0.539 78 I N 2.030 122.334 120.570 -0.443 0.000 2.252 78 I HA -0.097 4.065 4.170 -0.012 0.000 0.245 78 I C 2.833 178.733 176.117 -0.361 0.000 1.102 78 I CA 1.986 63.083 61.300 -0.338 0.000 1.385 78 I CB -1.366 36.360 38.000 -0.456 0.000 1.064 78 I HN 0.362 nan 8.210 nan 0.000 0.414 79 T N -3.248 111.025 114.554 -0.468 0.000 3.086 79 T HA 0.202 4.545 4.350 -0.012 0.000 0.250 79 T C 1.278 175.735 174.700 -0.404 0.000 1.074 79 T CA 0.116 61.997 62.100 -0.365 0.000 0.988 79 T CB 0.601 69.263 68.868 -0.344 0.000 0.988 79 T HN 0.368 nan 8.240 nan 0.000 0.530 80 Q N -1.240 118.218 119.800 -0.569 0.000 2.379 80 Q HA 0.244 4.577 4.340 -0.012 0.000 0.184 80 Q C 1.318 177.033 176.000 -0.476 0.000 0.663 80 Q CA -0.295 55.185 55.803 -0.538 0.000 0.870 80 Q CB 0.267 28.574 28.738 -0.718 0.000 1.238 80 Q HN 0.413 nan 8.270 nan 0.000 0.475 81 W N 1.086 121.937 121.300 -0.749 0.000 2.443 81 W HA 0.053 4.705 4.660 -0.013 0.000 0.296 81 W C 1.986 177.699 176.519 -1.343 0.000 1.202 81 W CA -0.106 56.481 57.345 -1.265 0.000 1.312 81 W CB -1.012 27.261 29.460 -1.979 0.000 1.120 81 W HN 0.195 nan 8.180 nan 0.000 0.536 82 I N 0.719 120.808 120.570 -0.802 0.000 2.147 82 I HA -0.407 3.755 4.170 -0.012 0.000 0.245 82 I C 2.810 178.731 176.117 -0.327 0.000 1.059 82 I CA 2.262 63.297 61.300 -0.442 0.000 1.320 82 I CB -0.938 36.943 38.000 -0.198 0.000 1.021 82 I HN 0.009 nan 8.210 nan 0.000 0.415 83 H N 1.378 120.244 119.070 -0.340 0.000 2.267 83 H HA -0.158 4.393 4.556 -0.009 0.000 0.297 83 H C 1.995 177.153 175.328 -0.283 0.000 1.080 83 H CA 2.171 58.067 56.048 -0.253 0.000 1.278 83 H CB -0.413 29.228 29.762 -0.201 0.000 1.365 83 H HN 0.483 nan 8.280 nan 0.000 0.489 84 N N 0.465 119.101 118.700 -0.107 0.000 2.061 84 N HA -0.204 4.529 4.740 -0.012 0.000 0.193 84 N C 2.053 177.474 175.510 -0.148 0.000 1.030 84 N CA 1.278 54.246 53.050 -0.137 0.000 0.856 84 N CB -1.030 37.319 38.487 -0.230 0.000 1.023 84 N HN 0.435 nan 8.380 nan 0.000 0.424 85 W N 1.690 122.782 121.300 -0.347 0.000 2.364 85 W HA -0.020 4.636 4.660 -0.008 0.000 0.281 85 W C 1.947 177.898 176.519 -0.948 0.000 1.219 85 W CA 0.460 57.461 57.345 -0.573 0.000 1.220 85 W CB -0.573 28.499 29.460 -0.648 0.000 1.127 85 W HN 0.252 nan 8.180 nan 0.000 0.556 86 K N -0.377 119.632 120.400 -0.652 0.000 2.296 86 K HA 0.096 4.409 4.320 -0.012 0.000 0.200 86 K C 1.962 178.373 176.600 -0.315 0.000 1.048 86 K CA 1.001 56.900 56.287 -0.645 0.000 0.966 86 K CB -0.142 32.105 32.500 -0.421 0.000 0.754 86 K HN -0.041 nan 8.250 nan 0.000 0.466 87 A N 0.840 123.540 122.820 -0.200 0.000 2.308 87 A HA 0.099 4.412 4.320 -0.012 0.000 0.217 87 A C 1.325 178.872 177.584 -0.062 0.000 1.216 87 A CA 0.133 52.120 52.037 -0.084 0.000 0.864 87 A CB 0.161 19.160 19.000 -0.002 0.000 0.902 87 A HN 0.102 nan 8.150 nan 0.000 0.499 88 R N -1.319 119.130 120.500 -0.085 0.000 2.565 88 R HA 0.271 4.604 4.340 -0.012 0.000 0.347 88 R C 0.860 177.149 176.300 -0.018 0.000 1.010 88 R CA 0.400 56.481 56.100 -0.031 0.000 1.126 88 R CB 0.498 30.800 30.300 0.003 0.000 1.331 88 R HN 0.530 nan 8.270 nan 0.000 0.552 89 G N 1.062 109.833 108.800 -0.048 0.000 2.176 89 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.252 89 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.252 89 G C -0.267 174.764 174.900 0.218 0.000 1.024 89 G CA 0.178 45.325 45.100 0.078 0.000 0.755 89 G HN 0.533 nan 8.290 nan 0.000 0.507 90 W N -1.868 119.454 121.300 0.037 0.000 4.706 90 W HA -0.173 4.481 4.660 -0.009 0.000 0.366 90 W C 0.692 177.146 176.519 -0.107 0.000 1.382 90 W CA 1.103 58.425 57.345 -0.039 0.000 0.832 90 W CB -1.759 27.681 29.460 -0.034 0.000 2.504 90 W HN 0.560 nan 8.180 nan 0.000 1.403 91 K N -0.479 119.957 120.400 0.060 0.000 2.464 91 K HA 0.493 4.806 4.320 -0.012 0.000 0.253 91 K C 0.603 177.200 176.600 -0.004 0.000 0.933 91 K CA -0.533 55.763 56.287 0.015 0.000 0.801 91 K CB 1.824 34.345 32.500 0.035 0.000 1.271 91 K HN -0.075 nan 8.250 nan 0.000 0.430 92 T N -1.181 113.357 114.554 -0.027 0.000 2.795 92 T HA 0.096 4.438 4.350 -0.012 0.000 0.314 92 T C 1.454 176.153 174.700 -0.002 0.000 1.069 92 T CA 0.030 62.121 62.100 -0.014 0.000 1.071 92 T CB 0.960 69.809 68.868 -0.031 0.000 0.988 92 T HN 0.640 nan 8.240 nan 0.000 0.543 93 A N 1.226 124.046 122.820 0.000 0.000 1.986 93 A HA -0.116 4.196 4.320 -0.012 0.000 0.220 93 A C 1.836 179.417 177.584 -0.005 0.000 1.171 93 A CA 1.666 53.702 52.037 -0.002 0.000 0.640 93 A CB -0.879 18.118 19.000 -0.006 0.000 0.811 93 A HN 0.980 nan 8.150 nan 0.000 0.451 94 D N -2.097 118.298 120.400 -0.009 0.000 2.352 94 D HA 0.053 4.686 4.640 -0.012 0.000 0.236 94 D C 0.255 176.549 176.300 -0.009 0.000 1.148 94 D CA 0.194 54.188 54.000 -0.010 0.000 0.844 94 D CB 0.092 40.884 40.800 -0.013 0.000 0.933 94 D HN 0.182 nan 8.370 nan 0.000 0.507 95 K N -0.007 120.389 120.400 -0.005 0.000 3.572 95 K HA -0.173 4.140 4.320 -0.012 0.000 0.306 95 K C -0.008 176.587 176.600 -0.008 0.000 1.286 95 K CA 0.776 57.062 56.287 -0.002 0.000 1.010 95 K CB -1.254 31.246 32.500 -0.001 0.000 1.268 95 K HN 0.422 nan 8.250 nan 0.000 0.438 96 K N 1.405 121.795 120.400 -0.017 0.000 2.350 96 K HA 0.155 4.468 4.320 -0.012 0.000 0.279 96 K C -2.427 174.151 176.600 -0.036 0.000 1.027 96 K CA -1.538 54.733 56.287 -0.027 0.000 0.969 96 K CB 0.522 33.003 32.500 -0.032 0.000 0.954 96 K HN -0.116 nan 8.250 nan 0.000 0.474 97 P HA -0.107 nan 4.420 nan 0.000 0.267 97 P C -0.458 176.781 177.300 -0.101 0.000 1.200 97 P CA -0.297 62.775 63.100 -0.046 0.000 0.772 97 P CB 0.392 32.069 31.700 -0.039 0.000 0.855 98 V N 0.267 120.078 119.914 -0.171 0.000 2.843 98 V HA 0.148 4.261 4.120 -0.012 0.000 0.305 98 V C 0.533 176.488 176.094 -0.232 0.000 1.065 98 V CA -0.595 61.489 62.300 -0.360 0.000 1.116 98 V CB -0.131 31.172 31.823 -0.867 0.000 0.968 98 V HN 0.377 nan 8.190 nan 0.000 0.487 99 K N 3.791 124.080 120.400 -0.184 0.000 2.448 99 K HA 0.058 4.371 4.320 -0.012 0.000 0.278 99 K C 0.644 177.310 176.600 0.109 0.000 1.009 99 K CA 0.573 56.846 56.287 -0.023 0.000 0.995 99 K CB -0.122 32.401 32.500 0.039 0.000 0.917 99 K HN 0.983 nan 8.250 nan 0.000 0.481 100 N N 1.656 120.420 118.700 0.106 0.000 2.725 100 N HA -0.214 4.518 4.740 -0.012 0.000 0.249 100 N C 0.666 176.283 175.510 0.178 0.000 1.103 100 N CA 0.832 53.966 53.050 0.141 0.000 0.707 100 N CB -1.550 37.062 38.487 0.210 0.000 1.043 100 N HN 0.427 nan 8.380 nan 0.000 0.553 101 V N 1.078 121.039 119.914 0.078 0.000 2.469 101 V HA -0.272 3.841 4.120 -0.012 0.000 0.251 101 V C 2.228 178.280 176.094 -0.070 0.000 1.064 101 V CA 2.710 65.026 62.300 0.026 0.000 1.066 101 V CB -0.093 31.699 31.823 -0.052 0.000 0.667 101 V HN 0.503 nan 8.190 nan 0.000 0.461 102 D N -0.464 119.897 120.400 -0.064 0.000 2.144 102 D HA -0.221 4.412 4.640 -0.012 0.000 0.199 102 D C 2.003 178.253 176.300 -0.084 0.000 0.984 102 D CA 1.826 55.771 54.000 -0.093 0.000 0.834 102 D CB -0.494 40.268 40.800 -0.063 0.000 0.955 102 D HN 0.512 nan 8.370 nan 0.000 0.465 103 L N -1.479 119.707 121.223 -0.061 0.000 2.127 103 L HA 0.066 4.399 4.340 -0.012 0.000 0.203 103 L C 2.664 179.498 176.870 -0.060 0.000 1.080 103 L CA 0.476 55.255 54.840 -0.101 0.000 0.768 103 L CB -0.526 41.432 42.059 -0.169 0.000 0.924 103 L HN 0.021 nan 8.230 nan 0.000 0.444 104 W N 0.809 122.136 121.300 0.045 0.000 2.363 104 W HA -0.195 4.459 4.660 -0.010 0.000 0.296 104 W C 2.733 179.269 176.519 0.030 0.000 1.212 104 W CA 0.818 58.255 57.345 0.155 0.000 1.260 104 W CB -0.089 29.576 29.460 0.343 0.000 1.131 104 W HN 0.185 nan 8.180 nan 0.000 0.530 105 Q N -0.217 119.534 119.800 -0.081 0.000 2.119 105 Q HA -0.154 4.178 4.340 -0.012 0.000 0.201 105 Q C 2.216 178.165 176.000 -0.085 0.000 0.972 105 Q CA 1.214 56.795 55.803 -0.370 0.000 0.847 105 Q CB -0.269 28.065 28.738 -0.674 0.000 0.903 105 Q HN 0.318 nan 8.270 nan 0.000 0.433 106 R N 0.046 120.515 120.500 -0.051 0.000 2.075 106 R HA -0.141 4.192 4.340 -0.012 0.000 0.232 106 R C 2.254 178.583 176.300 0.048 0.000 1.126 106 R CA 0.919 57.010 56.100 -0.015 0.000 0.963 106 R CB -0.268 30.009 30.300 -0.040 0.000 0.858 106 R HN 0.167 nan 8.270 nan 0.000 0.435 107 L N 1.309 122.588 121.223 0.094 0.000 2.005 107 L HA -0.171 4.161 4.340 -0.012 0.000 0.207 107 L C 1.758 178.773 176.870 0.241 0.000 1.072 107 L CA 2.086 57.023 54.840 0.161 0.000 0.744 107 L CB -0.699 41.477 42.059 0.194 0.000 0.895 107 L HN 0.063 nan 8.230 nan 0.000 0.433 108 D N -0.518 120.073 120.400 0.319 0.000 2.116 108 D HA -0.241 4.391 4.640 -0.012 0.000 0.193 108 D C 2.097 178.532 176.300 0.225 0.000 0.998 108 D CA 1.706 55.908 54.000 0.335 0.000 0.836 108 D CB -0.116 40.968 40.800 0.473 0.000 0.951 108 D HN 0.457 nan 8.370 nan 0.000 0.449 109 A N 0.370 123.289 122.820 0.164 0.000 1.908 109 A HA -0.009 4.304 4.320 -0.012 0.000 0.218 109 A C 2.406 180.054 177.584 0.106 0.000 1.181 109 A CA 2.516 54.619 52.037 0.110 0.000 0.627 109 A CB -1.147 17.889 19.000 0.061 0.000 0.818 109 A HN 0.360 nan 8.150 nan 0.000 0.445 110 A N -0.665 122.226 122.820 0.118 0.000 1.930 110 A HA 0.016 4.329 4.320 -0.012 0.000 0.217 110 A C 2.066 179.768 177.584 0.197 0.000 1.175 110 A CA 1.397 53.517 52.037 0.138 0.000 0.627 110 A CB -0.466 18.596 19.000 0.103 0.000 0.815 110 A HN 0.396 nan 8.150 nan 0.000 0.443 111 L N -0.246 121.098 121.223 0.202 0.000 2.042 111 L HA -0.173 4.160 4.340 -0.012 0.000 0.210 111 L C 2.539 179.500 176.870 0.152 0.000 1.076 111 L CA 2.187 57.160 54.840 0.221 0.000 0.749 111 L CB -1.723 40.509 42.059 0.288 0.000 0.893 111 L HN 0.480 nan 8.230 nan 0.000 0.432 112 G N -1.527 107.338 108.800 0.109 0.000 2.708 112 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.210 112 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.210 112 G C 1.300 176.166 174.900 -0.056 0.000 1.141 112 G CA -0.015 45.107 45.100 0.038 0.000 0.788 112 G HN 0.391 nan 8.290 nan 0.000 0.531 113 Q N 0.099 119.841 119.800 -0.097 0.000 2.319 113 Q HA 0.140 4.473 4.340 -0.012 0.000 0.202 113 Q C -0.009 175.592 176.000 -0.664 0.000 0.896 113 Q CA 0.414 56.020 55.803 -0.328 0.000 0.942 113 Q CB 0.539 29.080 28.738 -0.329 0.000 1.083 113 Q HN 0.596 nan 8.270 nan 0.000 0.510 114 H N -0.578 118.483 119.070 -0.016 0.000 2.985 114 H HA 0.350 4.898 4.556 -0.013 0.000 0.360 114 H C -0.625 174.663 175.328 -0.066 0.000 1.221 114 H CA -0.627 55.395 56.048 -0.043 0.000 1.121 114 H CB 1.039 30.766 29.762 -0.058 0.000 1.854 114 H HN -0.068 nan 8.280 nan 0.000 0.551 115 Q N 1.690 121.520 119.800 0.049 0.000 2.360 115 Q HA 0.362 4.694 4.340 -0.012 0.000 0.254 115 Q C -0.313 175.653 176.000 -0.056 0.000 0.975 115 Q CA -0.451 55.348 55.803 -0.006 0.000 0.912 115 Q CB 1.209 29.936 28.738 -0.017 0.000 1.212 115 Q HN 0.247 nan 8.270 nan 0.000 0.452 116 I N 2.377 122.891 120.570 -0.093 0.000 2.404 116 I HA 0.354 4.516 4.170 -0.012 0.000 0.293 116 I C -0.163 175.790 176.117 -0.273 0.000 0.992 116 I CA -0.642 60.486 61.300 -0.286 0.000 1.149 116 I CB 1.504 39.190 38.000 -0.523 0.000 1.315 116 I HN 0.490 nan 8.210 nan 0.000 0.446 117 K N 5.916 126.113 120.400 -0.338 0.000 2.339 117 K HA 0.367 4.679 4.320 -0.012 0.000 0.264 117 K C -1.565 174.810 176.600 -0.375 0.000 0.986 117 K CA -0.422 55.732 56.287 -0.221 0.000 0.866 117 K CB 0.954 33.362 32.500 -0.153 0.000 1.103 117 K HN 0.405 nan 8.250 nan 0.000 0.441 118 W N 2.680 123.771 121.300 -0.348 0.000 2.315 118 W HA 0.257 4.909 4.660 -0.013 0.000 0.316 118 W C -0.091 175.979 176.519 -0.748 0.000 1.211 118 W CA -0.407 56.527 57.345 -0.685 0.000 1.201 118 W CB 1.097 29.924 29.460 -1.056 0.000 1.184 118 W HN 0.491 nan 8.180 nan 0.000 0.544 119 E N 2.321 122.235 120.200 -0.477 0.000 2.255 119 E HA 0.191 4.533 4.350 -0.012 0.000 0.245 119 E C -1.361 175.095 176.600 -0.241 0.000 0.909 119 E CA -0.693 55.530 56.400 -0.295 0.000 0.747 119 E CB 0.509 30.129 29.700 -0.134 0.000 1.215 119 E HN 0.367 nan 8.360 nan 0.000 0.424 120 W N 5.070 126.436 121.300 0.110 0.000 2.546 120 W HA 0.214 4.865 4.660 -0.015 0.000 0.323 120 W C 0.368 176.899 176.519 0.021 0.000 1.272 120 W CA -0.892 56.492 57.345 0.064 0.000 1.404 120 W CB 0.281 29.758 29.460 0.028 0.000 1.411 120 W HN 0.195 nan 8.180 nan 0.000 0.480 121 V N 0.872 120.889 119.914 0.171 0.000 2.966 121 V HA 0.568 4.680 4.120 -0.012 0.000 0.317 121 V C -0.224 175.837 176.094 -0.054 0.000 1.070 121 V CA -1.751 60.511 62.300 -0.062 0.000 1.008 121 V CB 1.675 33.286 31.823 -0.354 0.000 1.070 121 V HN 0.440 nan 8.190 nan 0.000 0.457 122 K N 2.240 122.561 120.400 -0.132 0.000 2.404 122 K HA 0.479 4.791 4.320 -0.012 0.000 0.257 122 K C 0.491 177.087 176.600 -0.008 0.000 1.026 122 K CA -0.272 56.008 56.287 -0.011 0.000 0.951 122 K CB 1.428 33.967 32.500 0.064 0.000 1.203 122 K HN 1.137 nan 8.250 nan 0.000 0.446 123 G N 2.500 111.304 108.800 0.007 0.000 2.498 123 G HA2 0.077 4.030 3.960 -0.012 0.000 0.295 123 G HA3 0.077 4.030 3.960 -0.012 0.000 0.295 123 G C 0.216 175.173 174.900 0.096 0.000 0.657 123 G CA 0.846 45.976 45.100 0.050 0.000 1.702 123 G HN 0.702 nan 8.290 nan 0.000 0.369 124 A N 1.642 124.566 122.820 0.174 0.000 3.117 124 A HA 0.926 5.239 4.320 -0.012 0.000 0.158 124 A C 0.375 178.065 177.584 0.176 0.000 1.138 124 A CA 0.436 52.568 52.037 0.158 0.000 2.059 124 A CB -0.144 18.938 19.000 0.138 0.000 2.607 124 A HN 1.869 nan 8.150 nan 0.000 1.059 125 A N -1.425 121.471 122.820 0.125 0.000 2.282 125 A HA 0.590 4.902 4.320 -0.012 0.000 0.319 125 A C 1.263 178.746 177.584 -0.169 0.000 1.121 125 A CA 0.402 52.449 52.037 0.016 0.000 0.836 125 A CB 0.176 19.174 19.000 -0.003 0.000 1.146 125 A HN 2.732 nan 8.150 nan 0.000 0.494 126 G N -0.173 108.489 108.800 -0.229 0.000 2.159 126 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.256 126 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.256 126 G C -0.057 174.487 174.900 -0.592 0.000 0.977 126 G CA 0.955 45.808 45.100 -0.411 0.000 0.652 126 G HN 1.301 nan 8.290 nan 0.000 0.531 127 H N -0.569 118.507 119.070 0.011 0.000 2.380 127 H HA 0.390 4.938 4.556 -0.012 0.000 0.231 127 H C -1.691 173.602 175.328 -0.057 0.000 1.415 127 H CA -1.504 54.543 56.048 -0.001 0.000 1.433 127 H CB 1.207 30.999 29.762 0.050 0.000 1.544 127 H HN 0.179 nan 8.280 nan 0.000 0.503 128 P HA -0.176 nan 4.420 nan 0.000 0.215 128 P C 1.109 178.321 177.300 -0.146 0.000 1.157 128 P CA 1.249 64.300 63.100 -0.082 0.000 0.868 128 P CB 0.528 32.167 31.700 -0.101 0.000 0.788 129 E N -0.550 119.449 120.200 -0.334 0.000 2.110 129 E HA -0.174 4.169 4.350 -0.012 0.000 0.193 129 E C 1.743 178.184 176.600 -0.264 0.000 0.988 129 E CA 1.320 57.413 56.400 -0.512 0.000 0.804 129 E CB -1.014 27.820 29.700 -1.444 0.000 0.745 129 E HN 0.340 nan 8.360 nan 0.000 0.458 130 N N 0.668 119.294 118.700 -0.124 0.000 2.142 130 N HA -0.129 4.604 4.740 -0.012 0.000 0.186 130 N C 1.456 176.999 175.510 0.055 0.000 1.023 130 N CA 1.186 54.278 53.050 0.070 0.000 0.852 130 N CB -0.046 38.523 38.487 0.137 0.000 0.998 130 N HN 0.209 nan 8.380 nan 0.000 0.424 131 E N 0.194 120.416 120.200 0.036 0.000 2.153 131 E HA -0.157 4.186 4.350 -0.012 0.000 0.194 131 E C 1.947 178.559 176.600 0.020 0.000 0.988 131 E CA 0.691 57.112 56.400 0.036 0.000 0.811 131 E CB 0.009 29.726 29.700 0.029 0.000 0.746 131 E HN 0.233 nan 8.360 nan 0.000 0.466 132 R N 0.159 120.655 120.500 -0.007 0.000 2.075 132 R HA -0.098 4.235 4.340 -0.012 0.000 0.232 132 R C 2.290 178.608 176.300 0.031 0.000 1.126 132 R CA 1.325 57.422 56.100 -0.004 0.000 0.963 132 R CB -0.330 29.948 30.300 -0.037 0.000 0.858 132 R HN 0.194 nan 8.270 nan 0.000 0.435 133 C N 0.088 119.422 119.300 0.058 0.000 2.425 133 C HA -0.081 4.371 4.460 -0.012 0.000 0.277 133 C C 2.240 177.287 174.990 0.095 0.000 1.280 133 C CA 0.936 60.018 59.018 0.107 0.000 1.744 133 C CB -0.810 27.023 27.740 0.156 0.000 1.989 133 C HN 0.614 nan 8.230 nan 0.000 0.491 134 D N 0.713 121.160 120.400 0.078 0.000 2.097 134 D HA -0.148 4.485 4.640 -0.012 0.000 0.195 134 D C 2.051 178.380 176.300 0.049 0.000 0.989 134 D CA 1.510 55.551 54.000 0.067 0.000 0.827 134 D CB -0.243 40.593 40.800 0.059 0.000 0.966 134 D HN 0.540 nan 8.370 nan 0.000 0.456 135 E N -0.269 119.953 120.200 0.036 0.000 2.058 135 E HA -0.166 4.176 4.350 -0.012 0.000 0.194 135 E C 2.412 179.023 176.600 0.018 0.000 0.997 135 E CA 0.789 57.202 56.400 0.022 0.000 0.801 135 E CB -0.146 29.562 29.700 0.013 0.000 0.746 135 E HN 0.384 nan 8.360 nan 0.000 0.450 136 L N 0.516 121.754 121.223 0.026 0.000 2.012 136 L HA -0.217 4.115 4.340 -0.012 0.000 0.210 136 L C 2.638 179.511 176.870 0.005 0.000 1.073 136 L CA 1.132 55.982 54.840 0.016 0.000 0.748 136 L CB -0.561 41.522 42.059 0.041 0.000 0.891 136 L HN 0.160 nan 8.230 nan 0.000 0.431 137 A N 0.055 122.896 122.820 0.035 0.000 1.902 137 A HA -0.198 4.115 4.320 -0.012 0.000 0.217 137 A C 2.392 179.986 177.584 0.017 0.000 1.181 137 A CA 1.488 53.546 52.037 0.035 0.000 0.623 137 A CB -0.475 18.578 19.000 0.088 0.000 0.818 137 A HN 0.325 nan 8.150 nan 0.000 0.443 138 R N -0.694 119.818 120.500 0.020 0.000 2.115 138 R HA -0.024 4.308 4.340 -0.012 0.000 0.230 138 R C 2.380 178.678 176.300 -0.003 0.000 1.111 138 R CA 1.070 57.177 56.100 0.012 0.000 0.976 138 R CB -0.380 29.929 30.300 0.015 0.000 0.870 138 R HN 0.515 nan 8.270 nan 0.000 0.445 139 A N 1.032 123.847 122.820 -0.009 0.000 1.968 139 A HA 0.011 4.324 4.320 -0.012 0.000 0.217 139 A C 2.272 179.835 177.584 -0.035 0.000 1.169 139 A CA 1.364 53.389 52.037 -0.020 0.000 0.638 139 A CB -0.291 18.697 19.000 -0.021 0.000 0.812 139 A HN 0.357 nan 8.150 nan 0.000 0.446 140 A N -0.172 122.619 122.820 -0.048 0.000 1.929 140 A HA 0.294 4.606 4.320 -0.012 0.000 0.216 140 A C 2.401 179.954 177.584 -0.052 0.000 1.176 140 A CA 1.553 53.544 52.037 -0.077 0.000 0.628 140 A CB -0.788 18.130 19.000 -0.136 0.000 0.816 140 A HN 0.946 nan 8.150 nan 0.000 0.444 141 A N -0.616 122.190 122.820 -0.023 0.000 2.015 141 A HA -0.037 4.275 4.320 -0.012 0.000 0.219 141 A C 2.108 179.685 177.584 -0.013 0.000 1.163 141 A CA 1.564 53.598 52.037 -0.005 0.000 0.646 141 A CB -0.491 18.513 19.000 0.007 0.000 0.806 141 A HN 0.515 nan 8.150 nan 0.000 0.448 142 M N -0.971 118.619 119.600 -0.018 0.000 2.558 142 M HA 0.019 4.492 4.480 -0.012 0.000 0.255 142 M C -0.383 175.902 176.300 -0.024 0.000 1.113 142 M CA 0.687 55.976 55.300 -0.018 0.000 1.097 142 M CB -0.056 32.536 32.600 -0.015 0.000 1.426 142 M HN 0.415 nan 8.290 nan 0.000 0.488 143 N N 0.341 119.020 118.700 -0.035 0.000 2.703 143 N HA 0.191 4.923 4.740 -0.012 0.000 0.283 143 N C -2.656 172.817 175.510 -0.062 0.000 1.851 143 N CA -0.922 52.102 53.050 -0.043 0.000 0.826 143 N CB 0.611 39.071 38.487 -0.044 0.000 1.239 143 N HN 0.042 nan 8.380 nan 0.000 0.495 144 P HA 0.074 nan 4.420 nan 0.000 0.271 144 P C 0.303 177.544 177.300 -0.097 0.000 1.216 144 P CA 0.111 63.161 63.100 -0.083 0.000 0.776 144 P CB 1.455 33.131 31.700 -0.041 0.000 0.881 145 T N -0.478 113.984 114.554 -0.154 0.000 3.058 145 T HA 0.310 4.653 4.350 -0.012 0.000 0.278 145 T C 0.468 175.069 174.700 -0.165 0.000 0.974 145 T CA -0.118 61.902 62.100 -0.133 0.000 0.893 145 T CB -0.077 68.717 68.868 -0.123 0.000 1.138 145 T HN 0.200 nan 8.240 nan 0.000 0.529 146 L N 0.818 121.877 121.223 -0.274 0.000 2.301 146 L HA 0.661 4.993 4.340 -0.012 0.000 0.264 146 L C -0.394 176.418 176.870 -0.097 0.000 1.016 146 L CA -1.114 53.556 54.840 -0.285 0.000 0.821 146 L CB 2.442 44.110 42.059 -0.651 0.000 1.346 146 L HN 0.111 nan 8.230 nan 0.000 0.429 147 E N 0.893 121.126 120.200 0.054 0.000 2.166 147 E HA 0.079 4.422 4.350 -0.012 0.000 0.275 147 E C -1.309 175.489 176.600 0.330 0.000 0.941 147 E CA -0.648 55.849 56.400 0.163 0.000 0.784 147 E CB 1.426 31.186 29.700 0.100 0.000 1.115 147 E HN 0.410 nan 8.360 nan 0.000 0.399 148 D N 3.612 124.220 120.400 0.347 0.000 2.470 148 D HA 0.050 4.683 4.640 -0.012 0.000 0.226 148 D C 0.540 176.937 176.300 0.162 0.000 1.196 148 D CA 0.085 54.217 54.000 0.218 0.000 0.979 148 D CB 0.560 41.362 40.800 0.004 0.000 1.059 148 D HN 0.365 nan 8.370 nan 0.000 0.515 149 T N 1.767 116.407 114.554 0.143 0.000 2.699 149 T HA -0.126 4.217 4.350 -0.012 0.000 0.268 149 T C 1.785 176.529 174.700 0.073 0.000 1.036 149 T CA 1.484 63.643 62.100 0.098 0.000 1.147 149 T CB -0.142 68.771 68.868 0.076 0.000 0.862 149 T HN 0.540 nan 8.240 nan 0.000 0.446 150 G N -0.402 108.432 108.800 0.057 0.000 2.776 150 G HA2 -0.038 3.915 3.960 -0.012 0.000 0.209 150 G HA3 -0.038 3.915 3.960 -0.012 0.000 0.209 150 G C 0.283 175.210 174.900 0.045 0.000 1.145 150 G CA -0.339 44.778 45.100 0.027 0.000 0.791 150 G HN 0.604 nan 8.290 nan 0.000 0.530 151 Y N 1.637 121.920 120.300 -0.029 0.000 2.465 151 Y HA 0.349 4.892 4.550 -0.013 0.000 0.331 151 Y C 0.254 176.144 175.900 -0.016 0.000 1.102 151 Y CA -0.416 57.667 58.100 -0.028 0.000 1.358 151 Y CB 0.492 38.936 38.460 -0.026 0.000 1.213 151 Y HN 0.084 nan 8.280 nan 0.000 0.525 152 Q N 5.606 124.945 119.800 -0.767 0.000 2.322 152 Q HA 0.362 4.694 4.340 -0.012 0.000 0.265 152 Q C -0.838 174.618 176.000 -0.907 0.000 0.985 152 Q CA -1.135 54.290 55.803 -0.631 0.000 0.849 152 Q CB 2.366 30.922 28.738 -0.304 0.000 1.274 152 Q HN 0.564 nan 8.270 nan 0.000 0.449 153 V N 2.966 122.503 119.914 -0.627 0.000 2.644 153 V HA -0.114 3.999 4.120 -0.012 0.000 0.305 153 V C 0.350 176.327 176.094 -0.196 0.000 1.053 153 V CA 0.274 62.370 62.300 -0.340 0.000 1.186 153 V CB 0.041 31.802 31.823 -0.103 0.000 0.895 153 V HN 0.701 nan 8.190 nan 0.000 0.490 154 E N 3.822 123.972 120.200 -0.083 0.000 2.481 154 E HA 0.311 4.654 4.350 -0.012 0.000 0.263 154 E C 0.374 176.952 176.600 -0.038 0.000 0.992 154 E CA 0.852 57.228 56.400 -0.040 0.000 0.938 154 E CB 0.068 29.778 29.700 0.016 0.000 0.933 154 E HN 1.086 nan 8.360 nan 0.000 0.453 155 V N 0.000 119.891 119.914 -0.038 0.000 2.409 155 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 155 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 155 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556