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 1hqk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 3.838 123.639 119.800 0.001 0.000 2.267 2 Q HA 0.621 4.961 4.340 -0.000 0.000 0.255 2 Q C -1.192 174.798 176.000 -0.017 0.000 0.923 2 Q CA -0.036 55.747 55.803 -0.033 0.000 0.925 2 Q CB 1.479 30.224 28.738 0.013 0.000 1.195 2 Q HN 0.548 nan 8.270 nan 0.000 0.417 3 I N 3.025 123.533 120.570 -0.103 0.000 2.418 3 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 3 I C -1.216 174.842 176.117 -0.100 0.000 1.008 3 I CA -0.846 60.438 61.300 -0.027 0.000 1.104 3 I CB 1.032 39.021 38.000 -0.017 0.000 1.264 3 I HN 0.530 nan 8.210 nan 0.000 0.438 4 Y N 4.749 125.049 120.300 0.001 0.000 2.377 4 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 4 Y C 0.119 176.030 175.900 0.018 0.000 1.011 4 Y CA -0.640 57.461 58.100 0.003 0.000 1.093 4 Y CB 1.740 40.194 38.460 -0.011 0.000 1.201 4 Y HN 0.553 nan 8.280 nan 0.000 0.455 5 E N 0.533 120.833 120.200 0.168 0.000 2.423 5 E HA 0.729 5.079 4.350 -0.000 0.000 0.280 5 E C -1.291 175.376 176.600 0.112 0.000 1.030 5 E CA -1.451 55.023 56.400 0.123 0.000 0.812 5 E CB 1.771 31.519 29.700 0.080 0.000 1.313 5 E HN 0.723 nan 8.360 nan 0.000 0.456 6 G N 1.309 110.168 108.800 0.098 0.000 2.372 6 G HA2 0.419 4.379 3.960 -0.000 0.000 0.323 6 G HA3 0.419 4.379 3.960 -0.000 0.000 0.323 6 G C -0.377 174.561 174.900 0.063 0.000 1.152 6 G CA -0.827 44.326 45.100 0.087 0.000 0.906 6 G HN 0.601 nan 8.290 nan 0.000 0.460 7 K N 0.967 121.402 120.400 0.058 0.000 2.136 7 K HA 0.338 4.658 4.320 -0.000 0.000 0.237 7 K C 0.028 176.654 176.600 0.044 0.000 1.048 7 K CA -0.627 55.691 56.287 0.052 0.000 0.880 7 K CB 0.909 33.441 32.500 0.052 0.000 1.105 7 K HN 0.321 nan 8.250 nan 0.000 0.507 8 L N 0.603 121.858 121.223 0.052 0.000 2.857 8 L HA 0.096 4.436 4.340 -0.000 0.000 0.249 8 L C 0.132 177.063 176.870 0.102 0.000 1.172 8 L CA -0.445 54.411 54.840 0.027 0.000 0.980 8 L CB 0.594 42.680 42.059 0.045 0.000 1.299 8 L HN 0.788 nan 8.230 nan 0.000 0.535 9 T N -2.108 112.510 114.554 0.107 0.000 2.856 9 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 9 T C 0.697 175.461 174.700 0.106 0.000 0.980 9 T CA -0.246 61.927 62.100 0.122 0.000 1.091 9 T CB 2.428 71.348 68.868 0.087 0.000 0.936 9 T HN 0.136 nan 8.240 nan 0.000 0.503 10 A N 1.720 124.617 122.820 0.130 0.000 2.535 10 A HA 0.362 4.682 4.320 -0.000 0.000 0.273 10 A C 0.588 178.245 177.584 0.121 0.000 1.267 10 A CA -0.519 51.610 52.037 0.154 0.000 0.940 10 A CB -0.444 18.679 19.000 0.205 0.000 1.101 10 A HN 0.928 nan 8.150 nan 0.000 0.521 11 E N -0.023 120.226 120.200 0.082 0.000 2.465 11 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 11 E C 1.351 177.969 176.600 0.031 0.000 0.980 11 E CA 1.090 57.522 56.400 0.054 0.000 0.927 11 E CB -0.010 29.715 29.700 0.041 0.000 0.934 11 E HN 0.807 nan 8.360 nan 0.000 0.459 12 G N 3.742 112.553 108.800 0.017 0.000 2.189 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 12 G C 0.195 175.059 174.900 -0.060 0.000 0.975 12 G CA 0.408 45.501 45.100 -0.013 0.000 0.644 12 G HN 0.471 nan 8.290 nan 0.000 0.537 13 L N -0.069 121.107 121.223 -0.078 0.000 2.395 13 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 13 L C 0.915 177.537 176.870 -0.414 0.000 1.133 13 L CA -0.537 54.135 54.840 -0.279 0.000 0.812 13 L CB 0.958 42.833 42.059 -0.307 0.000 1.125 13 L HN 0.133 nan 8.230 nan 0.000 0.452 14 R N 2.485 122.613 120.500 -0.621 0.000 2.476 14 R HA 0.565 4.905 4.340 -0.000 0.000 0.305 14 R C -1.508 174.411 176.300 -0.635 0.000 0.965 14 R CA -0.395 55.447 56.100 -0.430 0.000 0.867 14 R CB 1.632 31.803 30.300 -0.214 0.000 1.176 14 R HN 0.282 nan 8.270 nan 0.000 0.447 15 F N 0.222 120.151 119.950 -0.035 0.000 2.508 15 F HA 0.596 5.123 4.527 -0.000 0.000 0.325 15 F C 0.969 176.748 175.800 -0.036 0.000 1.090 15 F CA -0.888 57.086 58.000 -0.044 0.000 0.945 15 F CB 2.279 41.246 39.000 -0.055 0.000 1.156 15 F HN 0.524 nan 8.300 nan 0.000 0.463 16 G N 2.611 111.494 108.800 0.138 0.000 2.379 16 G HA2 0.702 4.662 3.960 -0.000 0.000 0.327 16 G HA3 0.702 4.662 3.960 -0.000 0.000 0.327 16 G C -1.204 173.739 174.900 0.072 0.000 1.145 16 G CA -0.546 44.599 45.100 0.076 0.000 0.905 16 G HN 0.573 nan 8.290 nan 0.000 0.466 17 I N 1.804 122.400 120.570 0.044 0.000 2.406 17 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 17 I C -0.563 175.561 176.117 0.011 0.000 0.999 17 I CA -0.946 60.365 61.300 0.018 0.000 1.124 17 I CB 2.404 40.406 38.000 0.004 0.000 1.289 17 I HN 0.055 nan 8.210 nan 0.000 0.441 18 V N 5.667 125.583 119.914 0.003 0.000 2.384 18 V HA 0.713 4.833 4.120 -0.000 0.000 0.287 18 V C 0.084 176.179 176.094 0.001 0.000 1.020 18 V CA -0.444 61.858 62.300 0.004 0.000 0.850 18 V CB 1.395 33.218 31.823 0.000 0.000 0.987 18 V HN 0.811 nan 8.190 nan 0.000 0.436 19 A N 3.859 126.686 122.820 0.011 0.000 2.343 19 A HA 0.814 5.134 4.320 -0.000 0.000 0.308 19 A C 0.153 177.759 177.584 0.036 0.000 1.092 19 A CA -0.516 51.530 52.037 0.016 0.000 0.751 19 A CB 1.424 20.434 19.000 0.017 0.000 1.203 19 A HN 0.898 nan 8.150 nan 0.000 0.452 20 S N 1.914 117.644 115.700 0.049 0.000 2.614 20 S HA 0.408 4.878 4.470 -0.000 0.000 0.265 20 S C 0.732 175.397 174.600 0.108 0.000 1.303 20 S CA -0.567 57.685 58.200 0.086 0.000 1.000 20 S CB 1.049 64.315 63.200 0.111 0.000 0.935 20 S HN 0.708 nan 8.310 nan 0.000 0.551 21 R N -1.049 119.535 120.500 0.140 0.000 2.237 21 R HA 0.251 4.591 4.340 -0.000 0.000 0.195 21 R C -0.109 176.321 176.300 0.216 0.000 0.956 21 R CA -0.136 56.053 56.100 0.148 0.000 1.029 21 R CB -0.040 30.323 30.300 0.106 0.000 0.972 21 R HN 0.591 nan 8.270 nan 0.000 0.493 22 F N 2.917 122.926 119.950 0.099 0.000 2.563 22 F HA -0.006 4.521 4.527 -0.000 0.000 0.363 22 F C 0.560 176.419 175.800 0.099 0.000 1.123 22 F CA -0.007 58.057 58.000 0.107 0.000 1.307 22 F CB 0.379 39.438 39.000 0.099 0.000 1.115 22 F HN 0.146 nan 8.300 nan 0.000 0.592 23 N N 3.255 121.536 118.700 -0.698 0.000 2.754 23 N HA -0.285 4.455 4.740 -0.000 0.000 0.248 23 N C 1.232 176.614 175.510 -0.214 0.000 1.093 23 N CA 1.115 53.907 53.050 -0.429 0.000 0.699 23 N CB -1.513 36.835 38.487 -0.231 0.000 1.016 23 N HN 0.887 nan 8.380 nan 0.000 0.552 24 H N -1.182 117.796 119.070 -0.154 0.000 2.456 24 H HA 0.056 4.612 4.556 -0.000 0.000 0.296 24 H C 1.709 177.001 175.328 -0.061 0.000 1.079 24 H CA 1.402 57.409 56.048 -0.069 0.000 1.322 24 H CB -0.151 29.586 29.762 -0.041 0.000 1.388 24 H HN 0.358 nan 8.280 nan 0.000 0.538 25 A N 1.524 123.880 122.820 -0.772 0.000 2.019 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 25 A C 2.660 180.120 177.584 -0.206 0.000 1.164 25 A CA 1.094 52.843 52.037 -0.480 0.000 0.644 25 A CB -0.513 18.239 19.000 -0.413 0.000 0.805 25 A HN 0.421 nan 8.150 nan 0.000 0.449 26 L N -1.528 119.592 121.223 -0.170 0.000 2.286 26 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 26 L C 2.352 179.195 176.870 -0.045 0.000 1.068 26 L CA 0.316 55.102 54.840 -0.089 0.000 0.811 26 L CB -0.376 41.635 42.059 -0.080 0.000 0.989 26 L HN 0.159 nan 8.230 nan 0.000 0.467 27 V N 0.239 120.134 119.914 -0.032 0.000 2.392 27 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 27 V C 2.011 178.116 176.094 0.018 0.000 1.059 27 V CA 1.878 64.180 62.300 0.005 0.000 1.051 27 V CB -0.526 31.317 31.823 0.035 0.000 0.658 27 V HN 0.421 nan 8.190 nan 0.000 0.455 28 D N -0.131 120.288 120.400 0.031 0.000 2.178 28 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 28 D C 2.366 178.682 176.300 0.026 0.000 0.980 28 D CA 0.820 54.846 54.000 0.043 0.000 0.842 28 D CB -0.261 40.583 40.800 0.074 0.000 0.948 28 D HN 0.353 nan 8.370 nan 0.000 0.472 29 R N 0.393 120.899 120.500 0.010 0.000 2.092 29 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 29 R C 2.564 178.881 176.300 0.029 0.000 1.119 29 R CA 0.327 56.436 56.100 0.015 0.000 0.970 29 R CB -0.959 29.341 30.300 0.001 0.000 0.864 29 R HN 0.319 nan 8.270 nan 0.000 0.440 30 L N 0.437 121.673 121.223 0.021 0.000 2.046 30 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 30 L C 2.522 179.409 176.870 0.028 0.000 1.077 30 L CA 0.913 55.769 54.840 0.028 0.000 0.747 30 L CB -0.687 41.375 42.059 0.005 0.000 0.896 30 L HN -0.097 nan 8.230 nan 0.000 0.432 31 V N 0.056 119.982 119.914 0.019 0.000 2.343 31 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 31 V C 2.408 178.516 176.094 0.024 0.000 1.051 31 V CA 1.839 64.147 62.300 0.014 0.000 1.036 31 V CB -0.505 31.328 31.823 0.017 0.000 0.654 31 V HN 0.449 nan 8.190 nan 0.000 0.451 32 E N 0.256 120.478 120.200 0.038 0.000 2.085 32 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 32 E C 2.315 178.967 176.600 0.087 0.000 0.994 32 E CA 1.404 57.835 56.400 0.051 0.000 0.801 32 E CB -0.532 29.198 29.700 0.050 0.000 0.743 32 E HN 0.655 nan 8.360 nan 0.000 0.453 33 G N 0.842 109.713 108.800 0.118 0.000 2.402 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 33 G C 1.672 176.665 174.900 0.155 0.000 1.162 33 G CA 0.784 46.036 45.100 0.253 0.000 0.777 33 G HN 0.351 nan 8.290 nan 0.000 0.539 34 A N 0.817 123.649 122.820 0.020 0.000 1.902 34 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 34 A C 2.398 179.885 177.584 -0.162 0.000 1.181 34 A CA 1.324 53.285 52.037 -0.127 0.000 0.623 34 A CB -0.354 18.578 19.000 -0.113 0.000 0.818 34 A HN 0.382 nan 8.150 nan 0.000 0.443 35 I N -0.424 120.105 120.570 -0.068 0.000 2.202 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 35 I C 2.311 178.405 176.117 -0.039 0.000 1.091 35 I CA 1.814 63.081 61.300 -0.054 0.000 1.368 35 I CB -0.461 37.534 38.000 -0.008 0.000 1.058 35 I HN 0.390 nan 8.210 nan 0.000 0.410 36 D N 0.406 120.820 120.400 0.025 0.000 2.104 36 D HA -0.257 4.383 4.640 -0.000 0.000 0.194 36 D C 2.321 178.649 176.300 0.046 0.000 0.994 36 D CA 1.474 55.529 54.000 0.091 0.000 0.830 36 D CB -0.191 40.739 40.800 0.216 0.000 0.959 36 D HN 0.395 nan 8.370 nan 0.000 0.452 37 C N -0.335 118.854 119.300 -0.185 0.000 2.413 37 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 37 C C 2.770 177.620 174.990 -0.233 0.000 1.236 37 C CA 0.614 59.309 59.018 -0.539 0.000 1.735 37 C CB -1.416 25.483 27.740 -1.402 0.000 2.031 37 C HN 0.437 nan 8.230 nan 0.000 0.474 38 I N 0.353 120.747 120.570 -0.294 0.000 2.142 38 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 38 I C 2.529 178.625 176.117 -0.034 0.000 1.078 38 I CA 1.811 62.970 61.300 -0.235 0.000 1.343 38 I CB -0.526 37.295 38.000 -0.297 0.000 1.046 38 I HN 0.193 nan 8.210 nan 0.000 0.405 39 V N 0.612 120.517 119.914 -0.014 0.000 2.358 39 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 39 V C 2.336 178.448 176.094 0.030 0.000 1.047 39 V CA 1.756 64.071 62.300 0.024 0.000 1.035 39 V CB -0.701 31.136 31.823 0.024 0.000 0.658 39 V HN 0.360 nan 8.190 nan 0.000 0.452 40 R N -1.074 119.443 120.500 0.028 0.000 2.299 40 R HA 0.010 4.350 4.340 -0.000 0.000 0.197 40 R C 1.517 177.753 176.300 -0.107 0.000 0.971 40 R CA 0.424 56.514 56.100 -0.016 0.000 1.030 40 R CB -0.150 30.156 30.300 0.010 0.000 0.932 40 R HN 0.621 nan 8.270 nan 0.000 0.477 41 H N -1.068 117.986 119.070 -0.027 0.000 2.526 41 H HA 0.154 4.710 4.556 -0.000 0.000 0.274 41 H C 1.153 176.484 175.328 0.005 0.000 0.999 41 H CA 0.740 56.775 56.048 -0.022 0.000 1.157 41 H CB 0.893 30.607 29.762 -0.080 0.000 1.407 41 H HN 0.415 nan 8.280 nan 0.000 0.568 42 G N -0.476 108.376 108.800 0.086 0.000 2.179 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 42 G C 0.761 175.711 174.900 0.083 0.000 0.990 42 G CA -0.175 44.967 45.100 0.070 0.000 0.646 42 G HN 0.689 nan 8.290 nan 0.000 0.517 43 G N -0.057 108.808 108.800 0.109 0.000 2.467 43 G HA2 0.543 4.503 3.960 -0.000 0.000 0.257 43 G HA3 0.543 4.503 3.960 -0.000 0.000 0.257 43 G C 0.171 175.127 174.900 0.094 0.000 1.227 43 G CA -0.482 44.701 45.100 0.138 0.000 0.835 43 G HN 0.480 nan 8.290 nan 0.000 0.556 44 R N 0.614 121.164 120.500 0.084 0.000 2.410 44 R HA 0.174 4.514 4.340 -0.000 0.000 0.288 44 R C 1.235 177.574 176.300 0.064 0.000 1.051 44 R CA -0.297 55.838 56.100 0.058 0.000 1.021 44 R CB 1.376 31.701 30.300 0.041 0.000 1.032 44 R HN 0.811 nan 8.270 nan 0.000 0.481 45 E N 1.694 121.923 120.200 0.048 0.000 2.153 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 45 E C 0.597 177.221 176.600 0.042 0.000 0.988 45 E CA 1.581 58.007 56.400 0.043 0.000 0.811 45 E CB -0.052 29.666 29.700 0.031 0.000 0.746 45 E HN 0.609 nan 8.360 nan 0.000 0.466 46 E N 0.536 120.757 120.200 0.034 0.000 2.333 46 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 46 E C 0.693 177.309 176.600 0.028 0.000 1.007 46 E CA 1.216 57.632 56.400 0.027 0.000 0.845 46 E CB -0.048 29.664 29.700 0.019 0.000 0.766 46 E HN 0.332 nan 8.360 nan 0.000 0.507 47 D N -0.212 120.211 120.400 0.039 0.000 2.342 47 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 47 D C -0.080 176.258 176.300 0.063 0.000 1.101 47 D CA 0.116 54.134 54.000 0.031 0.000 0.837 47 D CB 0.294 41.105 40.800 0.018 0.000 0.938 47 D HN 0.190 nan 8.370 nan 0.000 0.508 48 I N 0.585 121.203 120.570 0.080 0.000 2.353 48 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 48 I C 0.207 176.358 176.117 0.056 0.000 0.992 48 I CA -0.133 61.226 61.300 0.098 0.000 1.268 48 I CB 1.747 39.800 38.000 0.087 0.000 1.387 48 I HN -0.353 nan 8.210 nan 0.000 0.478 49 T N 7.104 121.690 114.554 0.053 0.000 2.770 49 T HA 0.441 4.791 4.350 -0.000 0.000 0.283 49 T C -0.612 174.107 174.700 0.033 0.000 0.988 49 T CA -0.370 61.750 62.100 0.033 0.000 0.957 49 T CB 1.253 70.134 68.868 0.021 0.000 0.930 49 T HN 0.228 nan 8.240 nan 0.000 0.443 50 L N 5.600 126.837 121.223 0.025 0.000 2.287 50 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 50 L C -0.999 175.881 176.870 0.017 0.000 1.022 50 L CA -0.448 54.405 54.840 0.020 0.000 0.814 50 L CB 1.076 43.146 42.059 0.018 0.000 1.217 50 L HN 0.405 nan 8.230 nan 0.000 0.420 51 V N 6.037 125.961 119.914 0.016 0.000 2.417 51 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 51 V C 0.105 176.210 176.094 0.018 0.000 1.024 51 V CA -0.658 61.651 62.300 0.015 0.000 0.861 51 V CB 1.488 33.319 31.823 0.012 0.000 0.985 51 V HN 0.702 nan 8.190 nan 0.000 0.436 52 R N 3.186 123.698 120.500 0.020 0.000 2.407 52 R HA 0.802 5.142 4.340 -0.000 0.000 0.303 52 R C -0.714 175.606 176.300 0.033 0.000 0.981 52 R CA -0.529 55.587 56.100 0.026 0.000 0.905 52 R CB 2.027 32.341 30.300 0.023 0.000 1.099 52 R HN 0.659 nan 8.270 nan 0.000 0.459 53 V N -0.335 119.606 119.914 0.045 0.000 3.102 53 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 53 V C -2.386 173.756 176.094 0.079 0.000 1.135 53 V CA -2.065 60.269 62.300 0.056 0.000 1.022 53 V CB 2.281 34.136 31.823 0.053 0.000 1.056 53 V HN 0.501 nan 8.190 nan 0.000 0.436 54 P HA 0.212 nan 4.420 nan 0.000 0.215 54 P C 0.623 178.014 177.300 0.152 0.000 1.157 54 P CA 1.698 64.865 63.100 0.112 0.000 0.856 54 P CB 0.161 31.919 31.700 0.096 0.000 0.786 55 G N -1.819 107.071 108.800 0.150 0.000 2.733 55 G HA2 0.338 4.298 3.960 -0.000 0.000 0.288 55 G HA3 0.338 4.298 3.960 -0.000 0.000 0.288 55 G C 0.598 175.596 174.900 0.164 0.000 1.373 55 G CA -0.129 45.075 45.100 0.173 0.000 0.895 55 G HN -0.191 nan 8.290 nan 0.000 0.479 56 S N -0.537 115.260 115.700 0.162 0.000 2.400 56 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 56 S C 1.593 176.269 174.600 0.126 0.000 1.025 56 S CA 1.214 59.482 58.200 0.114 0.000 0.993 56 S CB -0.287 62.965 63.200 0.088 0.000 0.808 56 S HN 0.606 nan 8.310 nan 0.000 0.478 57 W N 2.308 123.608 121.300 -0.001 0.000 2.325 57 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 57 W C 1.041 177.563 176.519 0.005 0.000 1.215 57 W CA 1.617 58.958 57.345 -0.007 0.000 1.244 57 W CB -0.139 29.317 29.460 -0.008 0.000 1.140 57 W HN 0.317 nan 8.180 nan 0.000 0.523 58 E N 0.089 120.360 120.200 0.118 0.000 2.478 58 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 58 E C 1.887 178.469 176.600 -0.030 0.000 1.045 58 E CA 0.390 56.809 56.400 0.031 0.000 0.868 58 E CB -0.472 29.297 29.700 0.115 0.000 0.885 58 E HN 0.299 nan 8.360 nan 0.000 0.505 59 I N 1.363 121.917 120.570 -0.027 0.000 2.151 59 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 59 I C -0.785 175.296 176.117 -0.060 0.000 1.080 59 I CA 1.259 62.541 61.300 -0.030 0.000 1.339 59 I CB -1.158 36.832 38.000 -0.017 0.000 1.039 59 I HN 0.130 nan 8.210 nan 0.000 0.409 60 P HA -0.173 nan 4.420 nan 0.000 0.214 60 P C 2.032 179.275 177.300 -0.095 0.000 1.163 60 P CA 1.244 64.276 63.100 -0.113 0.000 0.883 60 P CB -0.005 31.584 31.700 -0.185 0.000 0.788 61 V N -0.340 119.508 119.914 -0.111 0.000 2.427 61 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 61 V C 2.139 178.208 176.094 -0.040 0.000 1.051 61 V CA 2.298 64.555 62.300 -0.073 0.000 1.048 61 V CB -1.346 30.437 31.823 -0.067 0.000 0.666 61 V HN 0.042 nan 8.190 nan 0.000 0.456 62 A N -0.289 122.513 122.820 -0.031 0.000 1.930 62 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 62 A C 2.406 179.981 177.584 -0.016 0.000 1.175 62 A CA 1.853 53.882 52.037 -0.015 0.000 0.627 62 A CB -0.881 18.116 19.000 -0.003 0.000 0.815 62 A HN 0.762 nan 8.150 nan 0.000 0.443 63 A N -0.376 122.431 122.820 -0.021 0.000 1.933 63 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 63 A C 2.364 179.935 177.584 -0.021 0.000 1.175 63 A CA 1.847 53.873 52.037 -0.017 0.000 0.628 63 A CB -1.302 17.689 19.000 -0.016 0.000 0.814 63 A HN 0.711 nan 8.150 nan 0.000 0.444 64 G N -0.511 108.272 108.800 -0.028 0.000 2.422 64 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 64 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 64 G C 1.388 176.276 174.900 -0.020 0.000 1.146 64 G CA 0.993 46.076 45.100 -0.027 0.000 0.769 64 G HN 0.476 nan 8.290 nan 0.000 0.547 65 E N 0.407 120.597 120.200 -0.017 0.000 2.072 65 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 65 E C 2.688 179.282 176.600 -0.010 0.000 0.982 65 E CA 0.272 56.665 56.400 -0.011 0.000 0.803 65 E CB -0.416 29.279 29.700 -0.008 0.000 0.755 65 E HN 0.396 nan 8.360 nan 0.000 0.453 66 L N 0.408 121.625 121.223 -0.009 0.000 2.056 66 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 66 L C 2.358 179.220 176.870 -0.014 0.000 1.078 66 L CA 1.138 55.973 54.840 -0.008 0.000 0.749 66 L CB -0.418 41.640 42.059 -0.003 0.000 0.901 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 A N -0.393 122.418 122.820 -0.016 0.000 2.119 67 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 67 A C 2.224 179.797 177.584 -0.019 0.000 1.153 67 A CA 0.871 52.895 52.037 -0.022 0.000 0.692 67 A CB -0.372 18.613 19.000 -0.024 0.000 0.799 67 A HN 0.330 nan 8.150 nan 0.000 0.458 68 R N -0.034 120.457 120.500 -0.016 0.000 2.236 68 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 68 R C -0.025 176.267 176.300 -0.013 0.000 1.036 68 R CA 0.326 56.418 56.100 -0.013 0.000 1.001 68 R CB -0.057 30.237 30.300 -0.011 0.000 0.896 68 R HN 0.376 nan 8.270 nan 0.000 0.464 69 K N 1.401 121.791 120.400 -0.016 0.000 2.412 69 K HA -0.064 4.256 4.320 -0.000 0.000 0.281 69 K C 1.051 177.638 176.600 -0.021 0.000 1.027 69 K CA -0.055 56.222 56.287 -0.017 0.000 0.989 69 K CB 0.772 33.261 32.500 -0.018 0.000 0.935 69 K HN -0.029 nan 8.250 nan 0.000 0.475 70 E N 2.797 122.986 120.200 -0.018 0.000 2.204 70 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 70 E C 0.304 176.886 176.600 -0.029 0.000 0.989 70 E CA 1.377 57.766 56.400 -0.019 0.000 0.824 70 E CB 0.231 29.923 29.700 -0.014 0.000 0.756 70 E HN 0.668 nan 8.360 nan 0.000 0.477 71 D N 0.010 120.389 120.400 -0.034 0.000 2.358 71 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 71 D C 0.359 176.618 176.300 -0.067 0.000 1.123 71 D CA -0.231 53.741 54.000 -0.046 0.000 0.833 71 D CB -0.024 40.755 40.800 -0.036 0.000 0.946 71 D HN 0.028 nan 8.370 nan 0.000 0.505 72 I N 1.432 121.961 120.570 -0.068 0.000 2.362 72 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 72 I C 0.433 176.478 176.117 -0.120 0.000 0.994 72 I CA -0.480 60.764 61.300 -0.094 0.000 1.158 72 I CB 1.997 39.964 38.000 -0.055 0.000 1.315 72 I HN -0.198 nan 8.210 nan 0.000 0.451 73 D N 4.675 124.950 120.400 -0.208 0.000 2.271 73 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 73 D C 0.614 176.808 176.300 -0.176 0.000 0.967 73 D CA 0.753 54.628 54.000 -0.208 0.000 0.867 73 D CB 1.087 41.695 40.800 -0.320 0.000 0.960 73 D HN 0.614 nan 8.370 nan 0.000 0.509 74 A N -0.126 122.606 122.820 -0.147 0.000 2.604 74 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 74 A C -1.392 176.223 177.584 0.053 0.000 1.067 74 A CA -0.569 51.445 52.037 -0.039 0.000 0.683 74 A CB 1.536 20.567 19.000 0.053 0.000 1.281 74 A HN -0.117 nan 8.150 nan 0.000 0.407 75 V N 1.610 121.540 119.914 0.027 0.000 2.555 75 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 75 V C -0.590 175.524 176.094 0.034 0.000 1.038 75 V CA -0.260 62.063 62.300 0.039 0.000 0.887 75 V CB 1.552 33.380 31.823 0.008 0.000 0.991 75 V HN 0.668 nan 8.190 nan 0.000 0.434 76 I N 3.914 124.501 120.570 0.029 0.000 2.355 76 I HA 0.657 4.827 4.170 -0.000 0.000 0.288 76 I C 0.379 176.486 176.117 -0.016 0.000 0.999 76 I CA -0.367 60.927 61.300 -0.009 0.000 1.163 76 I CB 1.672 39.641 38.000 -0.052 0.000 1.316 76 I HN 0.673 nan 8.210 nan 0.000 0.454 77 A N 8.179 130.986 122.820 -0.020 0.000 2.274 77 A HA 0.823 5.143 4.320 -0.000 0.000 0.309 77 A C -0.477 177.046 177.584 -0.101 0.000 1.226 77 A CA -0.342 51.670 52.037 -0.040 0.000 0.853 77 A CB 0.367 19.360 19.000 -0.011 0.000 1.146 77 A HN 0.695 nan 8.150 nan 0.000 0.518 78 I N 2.260 122.781 120.570 -0.082 0.000 2.466 78 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 78 I C 0.457 176.532 176.117 -0.070 0.000 1.026 78 I CA -0.250 60.996 61.300 -0.091 0.000 1.078 78 I CB 2.377 40.347 38.000 -0.050 0.000 1.249 78 I HN 0.824 nan 8.210 nan 0.000 0.429 79 G N 4.380 113.123 108.800 -0.095 0.000 2.559 79 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 79 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 79 G C -2.042 172.839 174.900 -0.031 0.000 1.424 79 G CA -0.426 44.655 45.100 -0.033 0.000 0.786 79 G HN 0.260 nan 8.290 nan 0.000 0.485 80 V N 0.734 120.671 119.914 0.038 0.000 2.482 80 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 80 V C -0.398 175.785 176.094 0.148 0.000 1.026 80 V CA -0.452 61.882 62.300 0.057 0.000 0.856 80 V CB 1.265 33.109 31.823 0.034 0.000 1.001 80 V HN 0.610 nan 8.190 nan 0.000 0.424 81 L N 6.089 127.410 121.223 0.163 0.000 2.307 81 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 81 L C -0.715 176.411 176.870 0.426 0.000 1.023 81 L CA -0.365 54.647 54.840 0.287 0.000 0.810 81 L CB 1.877 44.019 42.059 0.137 0.000 1.231 81 L HN 0.487 nan 8.230 nan 0.000 0.423 82 I N 3.122 123.944 120.570 0.420 0.000 2.466 82 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 82 I C -0.025 176.174 176.117 0.137 0.000 1.026 82 I CA -0.660 60.779 61.300 0.232 0.000 1.078 82 I CB 2.050 40.125 38.000 0.125 0.000 1.249 82 I HN 0.575 nan 8.210 nan 0.000 0.429 83 R N 3.868 124.149 120.500 -0.365 0.000 2.570 83 R HA 0.358 4.698 4.340 -0.000 0.000 0.277 83 R C 0.249 176.473 176.300 -0.127 0.000 1.039 83 R CA 0.274 56.033 56.100 -0.568 0.000 1.065 83 R CB 0.668 30.420 30.300 -0.913 0.000 0.964 83 R HN 0.885 nan 8.270 nan 0.000 0.428 84 G N 1.368 110.177 108.800 0.015 0.000 2.890 84 G HA2 0.396 4.356 3.960 -0.000 0.000 0.189 84 G HA3 0.396 4.356 3.960 -0.000 0.000 0.189 84 G C 0.247 175.155 174.900 0.013 0.000 1.342 84 G CA 0.138 45.261 45.100 0.039 0.000 1.026 84 G HN 0.684 nan 8.290 nan 0.000 0.579 85 A N -1.183 121.652 122.820 0.024 0.000 2.072 85 A HA 0.323 4.643 4.320 -0.000 0.000 0.216 85 A C 1.660 179.264 177.584 0.033 0.000 1.156 85 A CA 1.873 53.919 52.037 0.015 0.000 0.701 85 A CB -0.780 18.227 19.000 0.011 0.000 0.816 85 A HN 0.968 nan 8.150 nan 0.000 0.458 86 T N -4.062 110.531 114.554 0.064 0.000 2.910 86 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 86 T C -2.150 172.633 174.700 0.137 0.000 0.989 86 T CA -1.443 60.713 62.100 0.094 0.000 0.968 86 T CB 0.981 69.912 68.868 0.105 0.000 1.135 86 T HN -0.023 nan 8.240 nan 0.000 0.562 87 P HA 0.084 nan 4.420 nan 0.000 0.245 87 P C 0.978 178.411 177.300 0.222 0.000 1.212 87 P CA 0.499 63.691 63.100 0.153 0.000 0.774 87 P CB -0.412 31.396 31.700 0.179 0.000 0.999 88 H N 0.232 119.421 119.070 0.198 0.000 2.289 88 H HA -0.237 4.319 4.556 -0.000 0.000 0.294 88 H C 1.723 177.168 175.328 0.195 0.000 1.095 88 H CA 2.146 58.321 56.048 0.213 0.000 1.256 88 H CB -1.017 28.816 29.762 0.118 0.000 1.359 88 H HN 0.063 nan 8.280 nan 0.000 0.487 89 F N 1.447 121.426 119.950 0.048 0.000 2.085 89 F HA -0.336 4.191 4.527 -0.000 0.000 0.299 89 F C 2.059 177.801 175.800 -0.097 0.000 1.096 89 F CA 2.220 60.209 58.000 -0.018 0.000 1.227 89 F CB -0.395 38.631 39.000 0.044 0.000 0.983 89 F HN 0.266 nan 8.300 nan 0.000 0.482 90 D N -0.392 120.023 120.400 0.025 0.000 2.116 90 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 90 D C 2.096 178.162 176.300 -0.391 0.000 0.998 90 D CA 2.081 55.932 54.000 -0.248 0.000 0.836 90 D CB -0.790 39.779 40.800 -0.385 0.000 0.951 90 D HN 0.415 nan 8.370 nan 0.000 0.449 91 Y N 0.646 120.921 120.300 -0.043 0.000 2.263 91 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 91 Y C 2.424 178.311 175.900 -0.021 0.000 1.130 91 Y CA 0.186 58.270 58.100 -0.026 0.000 1.179 91 Y CB -0.338 38.108 38.460 -0.024 0.000 0.998 91 Y HN -0.039 nan 8.280 nan 0.000 0.532 92 I N 0.051 120.601 120.570 -0.033 0.000 2.163 92 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 92 I C 2.567 178.656 176.117 -0.047 0.000 1.081 92 I CA 1.452 62.771 61.300 0.032 0.000 1.353 92 I CB -1.843 36.089 38.000 -0.115 0.000 1.054 92 I HN 0.165 nan 8.210 nan 0.000 0.407 93 A N 0.287 122.947 122.820 -0.267 0.000 1.940 93 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 93 A C 2.644 180.161 177.584 -0.112 0.000 1.176 93 A CA 2.359 54.237 52.037 -0.265 0.000 0.631 93 A CB -0.905 17.732 19.000 -0.604 0.000 0.814 93 A HN 0.457 nan 8.150 nan 0.000 0.446 94 S N -0.841 114.800 115.700 -0.099 0.000 2.368 94 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 94 S C 1.865 176.452 174.600 -0.021 0.000 1.030 94 S CA 1.628 59.801 58.200 -0.045 0.000 0.999 94 S CB -0.302 62.889 63.200 -0.015 0.000 0.844 94 S HN 0.544 nan 8.310 nan 0.000 0.459 95 E N 0.596 120.805 120.200 0.014 0.000 2.230 95 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 95 E C 2.251 178.777 176.600 -0.122 0.000 0.987 95 E CA 0.592 56.962 56.400 -0.049 0.000 0.841 95 E CB -0.511 29.171 29.700 -0.031 0.000 0.783 95 E HN 0.446 nan 8.360 nan 0.000 0.481 96 V N 1.889 121.762 119.914 -0.069 0.000 2.307 96 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 96 V C 2.578 178.700 176.094 0.046 0.000 1.045 96 V CA 2.017 64.298 62.300 -0.032 0.000 1.024 96 V CB -0.800 31.043 31.823 0.033 0.000 0.651 96 V HN 0.317 nan 8.190 nan 0.000 0.449 97 S N 0.282 116.007 115.700 0.042 0.000 2.355 97 S HA -0.260 4.210 4.470 -0.000 0.000 0.222 97 S C 2.069 176.578 174.600 -0.151 0.000 1.031 97 S CA 1.578 59.699 58.200 -0.133 0.000 0.993 97 S CB -0.494 62.518 63.200 -0.313 0.000 0.859 97 S HN 0.529 nan 8.310 nan 0.000 0.453 98 K N 1.919 122.252 120.400 -0.111 0.000 2.063 98 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 98 K C 2.249 178.794 176.600 -0.091 0.000 1.048 98 K CA 1.750 57.979 56.287 -0.097 0.000 0.928 98 K CB -1.235 31.222 32.500 -0.071 0.000 0.713 98 K HN 0.493 nan 8.250 nan 0.000 0.442 99 G N 1.549 110.289 108.800 -0.100 0.000 2.404 99 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 99 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 99 G C 1.744 176.600 174.900 -0.073 0.000 1.174 99 G CA 0.643 45.680 45.100 -0.105 0.000 0.780 99 G HN 0.262 nan 8.290 nan 0.000 0.537 100 L N 0.675 121.871 121.223 -0.046 0.000 2.046 100 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 100 L C 3.399 180.246 176.870 -0.038 0.000 1.077 100 L CA 1.004 55.835 54.840 -0.015 0.000 0.747 100 L CB -0.383 41.719 42.059 0.072 0.000 0.896 100 L HN 0.307 nan 8.230 nan 0.000 0.432 101 A N 0.231 123.007 122.820 -0.073 0.000 1.873 101 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 101 A C 2.067 179.617 177.584 -0.056 0.000 1.186 101 A CA 1.818 53.807 52.037 -0.080 0.000 0.616 101 A CB -0.541 18.389 19.000 -0.116 0.000 0.823 101 A HN 0.407 nan 8.150 nan 0.000 0.442 102 N N 0.285 118.951 118.700 -0.056 0.000 2.084 102 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 102 N C 1.636 177.124 175.510 -0.036 0.000 1.030 102 N CA 1.415 54.439 53.050 -0.044 0.000 0.849 102 N CB -0.580 37.879 38.487 -0.048 0.000 1.012 102 N HN 0.496 nan 8.380 nan 0.000 0.423 103 L N 0.138 121.337 121.223 -0.040 0.000 2.083 103 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 103 L C 2.486 179.340 176.870 -0.026 0.000 1.083 103 L CA 0.945 55.765 54.840 -0.033 0.000 0.752 103 L CB -0.473 41.565 42.059 -0.035 0.000 0.899 103 L HN 0.165 nan 8.230 nan 0.000 0.433 104 S N 0.057 115.740 115.700 -0.029 0.000 2.368 104 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 104 S C 1.978 176.573 174.600 -0.008 0.000 1.030 104 S CA 1.181 59.363 58.200 -0.029 0.000 0.999 104 S CB -0.164 63.011 63.200 -0.041 0.000 0.844 104 S HN 0.311 nan 8.310 nan 0.000 0.459 105 L N 0.995 122.214 121.223 -0.006 0.000 2.027 105 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 105 L C 2.794 179.668 176.870 0.007 0.000 1.074 105 L CA 1.877 56.722 54.840 0.007 0.000 0.745 105 L CB -0.736 41.321 42.059 -0.004 0.000 0.898 105 L HN 0.480 nan 8.230 nan 0.000 0.433 106 E N 0.915 121.112 120.200 -0.004 0.000 2.077 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 106 E C 2.132 178.734 176.600 0.003 0.000 0.989 106 E CA 1.149 57.547 56.400 -0.004 0.000 0.800 106 E CB 0.028 29.721 29.700 -0.012 0.000 0.746 106 E HN 0.484 nan 8.360 nan 0.000 0.452 107 L N -0.023 121.202 121.223 0.003 0.000 2.567 107 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 107 L C 0.368 177.256 176.870 0.030 0.000 1.119 107 L CA -0.013 54.832 54.840 0.008 0.000 0.871 107 L CB -0.031 42.025 42.059 -0.005 0.000 1.036 107 L HN 0.090 nan 8.230 nan 0.000 0.459 108 R N 1.007 121.537 120.500 0.050 0.000 3.264 108 R HA -0.192 4.148 4.340 -0.000 0.000 0.251 108 R C -0.093 176.308 176.300 0.169 0.000 0.971 108 R CA 0.626 56.800 56.100 0.123 0.000 0.658 108 R CB -1.557 28.807 30.300 0.106 0.000 1.095 108 R HN 0.287 nan 8.270 nan 0.000 0.443 109 K N 0.362 120.779 120.400 0.028 0.000 2.550 109 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 109 K C -2.841 173.613 176.600 -0.244 0.000 0.943 109 K CA -2.247 53.972 56.287 -0.114 0.000 0.806 109 K CB 2.113 34.579 32.500 -0.058 0.000 1.289 109 K HN -0.285 nan 8.250 nan 0.000 0.435 110 P HA 0.119 nan 4.420 nan 0.000 0.267 110 P C -0.947 176.255 177.300 -0.163 0.000 1.205 110 P CA 0.187 63.070 63.100 -0.361 0.000 0.765 110 P CB 0.352 31.783 31.700 -0.450 0.000 0.828 111 I N 2.600 123.111 120.570 -0.098 0.000 2.468 111 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 111 I C 0.524 176.643 176.117 0.003 0.000 1.039 111 I CA -0.588 60.692 61.300 -0.033 0.000 1.074 111 I CB 2.089 40.080 38.000 -0.016 0.000 1.228 111 I HN 0.276 nan 8.210 nan 0.000 0.436 112 T N 1.859 116.426 114.554 0.021 0.000 2.943 112 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 112 T C -0.633 174.143 174.700 0.127 0.000 1.015 112 T CA -0.522 61.611 62.100 0.055 0.000 1.042 112 T CB 2.023 70.897 68.868 0.011 0.000 1.055 112 T HN 0.272 nan 8.240 nan 0.000 0.500 113 F N 1.865 121.798 119.950 -0.029 0.000 2.310 113 F HA 0.594 5.121 4.527 -0.000 0.000 0.365 113 F C 0.835 176.630 175.800 -0.008 0.000 1.080 113 F CA -1.416 56.572 58.000 -0.020 0.000 1.187 113 F CB 0.225 39.214 39.000 -0.019 0.000 1.465 113 F HN 0.856 nan 8.300 nan 0.000 0.496 114 G N 4.143 112.815 108.800 -0.212 0.000 3.496 114 G HA2 0.339 4.299 3.960 -0.000 0.000 0.273 114 G HA3 0.339 4.299 3.960 -0.000 0.000 0.273 114 G C -0.583 174.114 174.900 -0.338 0.000 1.279 114 G CA -0.068 44.912 45.100 -0.201 0.000 1.041 114 G HN 0.317 nan 8.290 nan 0.000 0.539 115 V N 1.723 121.199 119.914 -0.730 0.000 2.350 115 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 115 V C 0.302 176.154 176.094 -0.402 0.000 1.028 115 V CA -0.839 61.073 62.300 -0.646 0.000 0.860 115 V CB 1.457 32.706 31.823 -0.956 0.000 0.990 115 V HN 0.212 nan 8.190 nan 0.000 0.453 116 I N 4.811 125.286 120.570 -0.159 0.000 2.496 116 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 116 I C 0.586 176.731 176.117 0.046 0.000 1.080 116 I CA 0.333 61.614 61.300 -0.031 0.000 1.404 116 I CB 1.414 39.416 38.000 0.003 0.000 1.403 116 I HN 0.742 nan 8.210 nan 0.000 0.539 117 T N 3.364 117.996 114.554 0.131 0.000 3.064 117 T HA 0.737 5.087 4.350 -0.000 0.000 0.367 117 T C -0.441 174.483 174.700 0.374 0.000 1.202 117 T CA -0.754 61.510 62.100 0.273 0.000 1.133 117 T CB 0.945 69.935 68.868 0.203 0.000 1.074 117 T HN 0.601 nan 8.240 nan 0.000 0.519 118 A N 2.181 125.200 122.820 0.330 0.000 2.324 118 A HA 0.649 4.969 4.320 -0.000 0.000 0.330 118 A C 0.810 178.349 177.584 -0.075 0.000 1.165 118 A CA -0.756 51.348 52.037 0.111 0.000 0.813 118 A CB 0.826 19.856 19.000 0.050 0.000 1.197 118 A HN 0.647 nan 8.150 nan 0.000 0.484 119 D N 0.474 120.794 120.400 -0.133 0.000 2.183 119 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 119 D C 0.987 177.181 176.300 -0.177 0.000 0.969 119 D CA 2.154 56.006 54.000 -0.246 0.000 0.842 119 D CB 0.142 40.846 40.800 -0.160 0.000 0.957 119 D HN 0.733 nan 8.370 nan 0.000 0.484 120 T N -2.387 112.105 114.554 -0.102 0.000 2.916 120 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 120 T C 0.875 175.545 174.700 -0.050 0.000 1.055 120 T CA -0.878 61.179 62.100 -0.073 0.000 1.009 120 T CB 2.138 70.968 68.868 -0.063 0.000 1.118 120 T HN -0.170 nan 8.240 nan 0.000 0.497 121 L N 1.082 122.281 121.223 -0.040 0.000 2.042 121 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 121 L C 2.539 179.382 176.870 -0.045 0.000 1.076 121 L CA 2.277 57.096 54.840 -0.035 0.000 0.749 121 L CB -0.966 41.073 42.059 -0.034 0.000 0.893 121 L HN 1.000 nan 8.230 nan 0.000 0.432 122 E N -0.872 119.299 120.200 -0.048 0.000 2.070 122 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 122 E C 2.167 178.720 176.600 -0.077 0.000 1.004 122 E CA 1.806 58.173 56.400 -0.055 0.000 0.805 122 E CB -0.189 29.481 29.700 -0.050 0.000 0.744 122 E HN 0.695 nan 8.360 nan 0.000 0.451 123 Q N -0.363 119.386 119.800 -0.086 0.000 2.124 123 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 123 Q C 2.129 178.075 176.000 -0.090 0.000 0.977 123 Q CA 1.377 57.111 55.803 -0.116 0.000 0.850 123 Q CB -0.126 28.560 28.738 -0.088 0.000 0.901 123 Q HN 0.381 nan 8.270 nan 0.000 0.429 124 A N 0.695 123.484 122.820 -0.050 0.000 1.898 124 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 124 A C 2.010 179.569 177.584 -0.040 0.000 1.181 124 A CA 0.987 53.006 52.037 -0.030 0.000 0.620 124 A CB -0.542 18.451 19.000 -0.012 0.000 0.819 124 A HN 0.298 nan 8.150 nan 0.000 0.442 125 I N -0.232 120.309 120.570 -0.048 0.000 2.208 125 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 125 I C 2.452 178.547 176.117 -0.038 0.000 1.097 125 I CA 1.727 63.000 61.300 -0.044 0.000 1.363 125 I CB -0.491 37.483 38.000 -0.043 0.000 1.051 125 I HN 0.419 nan 8.210 nan 0.000 0.413 126 E N 0.544 120.707 120.200 -0.062 0.000 2.118 126 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 126 E C 2.025 178.621 176.600 -0.008 0.000 0.992 126 E CA 1.060 57.426 56.400 -0.058 0.000 0.804 126 E CB -0.052 29.495 29.700 -0.255 0.000 0.741 126 E HN 0.442 nan 8.360 nan 0.000 0.458 127 R N -0.452 120.030 120.500 -0.029 0.000 2.317 127 R HA 0.194 4.534 4.340 -0.000 0.000 0.208 127 R C 0.459 176.770 176.300 0.017 0.000 0.914 127 R CA 0.221 56.331 56.100 0.016 0.000 1.060 127 R CB 0.800 31.102 30.300 0.003 0.000 1.015 127 R HN -0.066 nan 8.270 nan 0.000 0.498 128 A N 0.342 123.164 122.820 0.003 0.000 3.041 128 A HA 0.486 4.806 4.320 -0.000 0.000 0.307 128 A C 0.724 178.308 177.584 0.000 0.000 1.116 128 A CA 0.021 52.058 52.037 0.001 0.000 1.001 128 A CB 0.041 19.032 19.000 -0.016 0.000 1.112 128 A HN 0.287 nan 8.150 nan 0.000 0.556 129 G N -0.433 108.370 108.800 0.005 0.000 2.135 129 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.183 129 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.183 129 G C 0.478 175.370 174.900 -0.014 0.000 1.004 129 G CA 0.823 45.917 45.100 -0.009 0.000 0.677 129 G HN 1.575 nan 8.290 nan 0.000 0.512 130 T N -2.750 111.805 114.554 0.001 0.000 2.101 130 T HA 0.536 4.886 4.350 -0.000 0.000 0.186 130 T C 1.783 176.504 174.700 0.036 0.000 0.743 130 T CA 0.780 62.884 62.100 0.007 0.000 1.232 130 T CB 0.307 69.179 68.868 0.007 0.000 2.686 130 T HN 0.516 nan 8.240 nan 0.000 0.449 131 K N 0.428 120.879 120.400 0.085 0.000 2.366 131 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 131 K C 0.766 177.446 176.600 0.134 0.000 1.044 131 K CA 1.049 57.399 56.287 0.104 0.000 0.973 131 K CB -0.345 32.229 32.500 0.124 0.000 0.767 131 K HN 0.558 nan 8.250 nan 0.000 0.475 132 H N 0.417 119.474 119.070 -0.022 0.000 2.488 132 H HA 0.332 4.888 4.556 -0.000 0.000 0.294 132 H C 0.536 175.852 175.328 -0.020 0.000 1.088 132 H CA 0.356 56.395 56.048 -0.016 0.000 1.086 132 H CB 0.758 30.518 29.762 -0.003 0.000 1.569 132 H HN 0.569 nan 8.280 nan 0.000 0.548 133 G N 0.845 109.676 108.800 0.052 0.000 2.568 133 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 133 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 133 G C -0.659 174.251 174.900 0.016 0.000 1.321 133 G CA -0.381 44.716 45.100 -0.006 0.000 0.893 133 G HN 0.483 nan 8.290 nan 0.000 0.569 134 N N 0.269 118.985 118.700 0.026 0.000 2.549 134 N HA 0.290 5.030 4.740 -0.000 0.000 0.281 134 N C 0.976 176.554 175.510 0.113 0.000 1.084 134 N CA -0.666 52.421 53.050 0.062 0.000 0.862 134 N CB 1.327 39.854 38.487 0.067 0.000 1.333 134 N HN 0.448 nan 8.380 nan 0.000 0.523 135 K N 1.772 122.218 120.400 0.075 0.000 2.283 135 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 135 K C 1.572 178.207 176.600 0.059 0.000 1.048 135 K CA 0.826 57.153 56.287 0.067 0.000 0.948 135 K CB -0.179 32.335 32.500 0.024 0.000 0.742 135 K HN 0.681 nan 8.250 nan 0.000 0.458 136 G N -0.079 108.758 108.800 0.061 0.000 2.404 136 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 136 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 136 G C 1.487 176.426 174.900 0.065 0.000 1.174 136 G CA 0.325 45.447 45.100 0.037 0.000 0.780 136 G HN 0.354 nan 8.290 nan 0.000 0.537 137 W N 1.431 122.706 121.300 -0.043 0.000 2.358 137 W HA -0.036 4.624 4.660 -0.000 0.000 0.303 137 W C 2.676 179.164 176.519 -0.051 0.000 1.208 137 W CA 1.678 58.998 57.345 -0.042 0.000 1.274 137 W CB 0.152 29.603 29.460 -0.015 0.000 1.138 137 W HN 0.328 nan 8.180 nan 0.000 0.515 138 E N -0.430 119.956 120.200 0.310 0.000 2.051 138 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 138 E C 2.285 178.900 176.600 0.024 0.000 0.991 138 E CA 1.301 57.817 56.400 0.193 0.000 0.799 138 E CB -0.605 29.197 29.700 0.170 0.000 0.748 138 E HN 0.290 nan 8.360 nan 0.000 0.449 139 A N 1.411 124.230 122.820 -0.002 0.000 1.933 139 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 139 A C 2.351 179.854 177.584 -0.135 0.000 1.175 139 A CA 1.616 53.626 52.037 -0.045 0.000 0.628 139 A CB -0.509 18.468 19.000 -0.038 0.000 0.814 139 A HN 0.289 nan 8.150 nan 0.000 0.444 140 A N -0.668 122.017 122.820 -0.225 0.000 1.929 140 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 140 A C 2.082 179.385 177.584 -0.469 0.000 1.176 140 A CA 1.522 53.317 52.037 -0.403 0.000 0.628 140 A CB -0.544 18.156 19.000 -0.500 0.000 0.816 140 A HN 0.571 nan 8.150 nan 0.000 0.444 141 L N 0.013 120.956 121.223 -0.466 0.000 2.083 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 141 L C 2.537 179.259 176.870 -0.247 0.000 1.083 141 L CA 2.364 56.928 54.840 -0.459 0.000 0.752 141 L CB -0.475 41.352 42.059 -0.387 0.000 0.899 141 L HN 0.297 nan 8.230 nan 0.000 0.433 142 S N -0.474 115.139 115.700 -0.146 0.000 2.382 142 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 142 S C 2.080 176.640 174.600 -0.068 0.000 1.027 142 S CA 1.065 59.221 58.200 -0.073 0.000 0.991 142 S CB -0.520 62.662 63.200 -0.030 0.000 0.823 142 S HN 0.657 nan 8.310 nan 0.000 0.469 143 A N 1.359 124.125 122.820 -0.089 0.000 1.898 143 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 143 A C 2.043 179.698 177.584 0.120 0.000 1.181 143 A CA 1.050 53.087 52.037 -0.000 0.000 0.620 143 A CB -0.663 18.334 19.000 -0.005 0.000 0.819 143 A HN 0.477 nan 8.150 nan 0.000 0.442 144 I N -0.584 119.974 120.570 -0.020 0.000 2.163 144 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 144 I C 2.573 178.721 176.117 0.051 0.000 1.085 144 I CA 1.948 63.298 61.300 0.084 0.000 1.347 144 I CB -0.367 37.542 38.000 -0.151 0.000 1.044 144 I HN 0.544 nan 8.210 nan 0.000 0.408 145 E N 0.787 120.977 120.200 -0.016 0.000 2.038 145 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 145 E C 2.372 179.001 176.600 0.048 0.000 1.000 145 E CA 1.529 57.936 56.400 0.013 0.000 0.803 145 E CB 0.063 29.763 29.700 -0.001 0.000 0.750 145 E HN 0.252 nan 8.360 nan 0.000 0.448 146 M N 0.328 119.941 119.600 0.022 0.000 2.132 146 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 146 M C 2.466 178.759 176.300 -0.011 0.000 1.065 146 M CA 1.503 56.798 55.300 -0.008 0.000 1.122 146 M CB -1.192 31.330 32.600 -0.130 0.000 1.365 146 M HN 0.270 nan 8.290 nan 0.000 0.411 147 A N 0.669 123.486 122.820 -0.005 0.000 1.908 147 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 147 A C 2.019 179.647 177.584 0.074 0.000 1.181 147 A CA 2.221 54.258 52.037 -0.000 0.000 0.627 147 A CB -1.225 17.745 19.000 -0.050 0.000 0.818 147 A HN 0.637 nan 8.150 nan 0.000 0.445 148 N N -0.681 118.069 118.700 0.083 0.000 2.142 148 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 148 N C 1.677 177.268 175.510 0.134 0.000 1.023 148 N CA 1.161 54.265 53.050 0.091 0.000 0.852 148 N CB -0.214 38.318 38.487 0.076 0.000 0.998 148 N HN 0.425 nan 8.380 nan 0.000 0.424 149 L N 0.204 121.531 121.223 0.175 0.000 2.042 149 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 149 L C 1.444 178.471 176.870 0.262 0.000 1.076 149 L CA 1.686 56.662 54.840 0.227 0.000 0.749 149 L CB -0.639 41.582 42.059 0.269 0.000 0.893 149 L HN 0.065 nan 8.230 nan 0.000 0.432 150 F N 0.313 120.272 119.950 0.015 0.000 2.365 150 F HA -0.084 4.442 4.527 -0.000 0.000 0.300 150 F C 2.278 178.082 175.800 0.006 0.000 1.090 150 F CA 0.907 58.904 58.000 -0.004 0.000 1.408 150 F CB -0.631 38.358 39.000 -0.018 0.000 1.060 150 F HN 0.129 nan 8.300 nan 0.000 0.534 151 K N -0.285 120.211 120.400 0.160 0.000 2.152 151 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 151 K C 2.071 178.713 176.600 0.071 0.000 1.048 151 K CA 1.743 58.083 56.287 0.088 0.000 0.933 151 K CB -0.273 32.268 32.500 0.069 0.000 0.721 151 K HN 0.328 nan 8.250 nan 0.000 0.447 152 S N -0.054 115.705 115.700 0.099 0.000 2.497 152 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 152 S C 1.766 176.424 174.600 0.097 0.000 1.037 152 S CA -0.198 58.086 58.200 0.139 0.000 0.920 152 S CB -0.026 63.308 63.200 0.224 0.000 0.800 152 S HN 0.108 nan 8.310 nan 0.000 0.505 153 L N 1.614 122.782 121.223 -0.093 0.000 2.209 153 L HA 0.418 4.758 4.340 -0.000 0.000 0.207 153 L C 1.046 177.634 176.870 -0.470 0.000 1.094 153 L CA 0.943 55.514 54.840 -0.449 0.000 0.790 153 L CB -0.484 41.193 42.059 -0.637 0.000 0.932 153 L HN 0.244 nan 8.230 nan 0.000 0.447 154 R N 0.000 120.247 120.500 -0.421 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.880 56.100 -0.367 0.000 0.921 154 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535