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 2f7w_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKAKIGIVTV SDRASAGIYE DISGKAIIDT LNDYLTSEWE PIYQVIPDEQ DATA SEQUENCE DVIETTLIKX ADEQDCCLIV TTGGTGPAKR DVTPEATEAV CDRXXPGFGE DATA SEQUENCE LXRAESLKFV PTAILSRQTA GLRGDSLIVN LPGKPKSIRE CLDAVFPAIP DATA SEQUENCE YCIDLXEGPY LECNEAVIKP FRP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 K N 1.561 122.004 120.400 0.071 0.000 2.402 3 K HA 0.620 4.940 4.320 -0.001 0.000 0.285 3 K C 0.155 176.817 176.600 0.103 0.000 1.054 3 K CA 0.148 56.486 56.287 0.084 0.000 1.001 3 K CB 0.230 32.768 32.500 0.063 0.000 0.946 3 K HN 0.817 nan 8.250 nan 0.000 0.473 4 A N 4.655 127.560 122.820 0.142 0.000 2.451 4 A HA 0.123 4.442 4.320 -0.001 0.000 0.266 4 A C -0.480 177.228 177.584 0.207 0.000 1.119 4 A CA -0.426 51.712 52.037 0.168 0.000 0.786 4 A CB 0.106 19.224 19.000 0.197 0.000 1.061 4 A HN 0.770 nan 8.150 nan 0.000 0.503 5 K N 2.509 123.009 120.400 0.167 0.000 2.274 5 K HA 0.618 4.938 4.320 -0.001 0.000 0.262 5 K C -1.214 175.503 176.600 0.194 0.000 0.961 5 K CA -0.065 56.331 56.287 0.182 0.000 0.833 5 K CB 1.863 34.433 32.500 0.116 0.000 1.102 5 K HN 0.655 nan 8.250 nan 0.000 0.436 6 I N 1.927 122.665 120.570 0.281 0.000 2.418 6 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 6 I C 0.430 176.684 176.117 0.227 0.000 1.008 6 I CA -0.863 60.572 61.300 0.226 0.000 1.104 6 I CB 2.006 40.116 38.000 0.183 0.000 1.264 6 I HN 0.662 nan 8.210 nan 0.000 0.438 7 G N 6.774 115.660 108.800 0.144 0.000 2.390 7 G HA2 0.655 4.614 3.960 -0.001 0.000 0.270 7 G HA3 0.655 4.614 3.960 -0.001 0.000 0.270 7 G C -0.685 174.297 174.900 0.137 0.000 1.211 7 G CA -0.224 44.953 45.100 0.127 0.000 0.842 7 G HN 0.513 nan 8.290 nan 0.000 0.519 8 I N 1.602 122.271 120.570 0.165 0.000 2.468 8 I HA 0.262 4.432 4.170 -0.001 0.000 0.285 8 I C -0.601 175.576 176.117 0.100 0.000 1.039 8 I CA -0.706 60.704 61.300 0.182 0.000 1.074 8 I CB 2.526 40.715 38.000 0.316 0.000 1.228 8 I HN 0.127 nan 8.210 nan 0.000 0.436 9 V N 4.721 124.661 119.914 0.043 0.000 2.376 9 V HA 0.360 4.479 4.120 -0.001 0.000 0.287 9 V C 0.024 176.100 176.094 -0.029 0.000 1.015 9 V CA -0.511 61.766 62.300 -0.039 0.000 0.834 9 V CB 1.687 33.492 31.823 -0.030 0.000 1.001 9 V HN 0.687 nan 8.190 nan 0.000 0.428 10 T N 4.859 119.363 114.554 -0.084 0.000 2.728 10 T HA 0.376 4.725 4.350 -0.001 0.000 0.296 10 T C -0.005 174.670 174.700 -0.042 0.000 0.940 10 T CA -0.169 61.916 62.100 -0.025 0.000 1.013 10 T CB 1.021 69.896 68.868 0.012 0.000 0.912 10 T HN 0.356 nan 8.240 nan 0.000 0.484 11 V N 3.957 123.862 119.914 -0.015 0.000 2.318 11 V HA 0.644 4.764 4.120 -0.001 0.000 0.271 11 V C 0.218 176.310 176.094 -0.004 0.000 1.030 11 V CA -0.409 61.882 62.300 -0.015 0.000 0.844 11 V CB 0.837 32.654 31.823 -0.008 0.000 1.015 11 V HN 0.913 nan 8.190 nan 0.000 0.460 12 S N 2.881 118.577 115.700 -0.008 0.000 2.584 12 S HA 0.235 4.705 4.470 -0.001 0.000 0.282 12 S C 0.343 174.942 174.600 -0.001 0.000 1.138 12 S CA -0.638 57.563 58.200 0.001 0.000 0.987 12 S CB 1.371 64.577 63.200 0.010 0.000 1.137 12 S HN 0.697 nan 8.310 nan 0.000 0.457 13 D N 3.580 123.980 120.400 0.001 0.000 2.116 13 D HA -0.114 4.525 4.640 -0.001 0.000 0.193 13 D C 1.928 178.231 176.300 0.005 0.000 0.998 13 D CA 1.457 55.457 54.000 0.001 0.000 0.836 13 D CB 0.042 40.844 40.800 0.003 0.000 0.951 13 D HN 0.610 nan 8.370 nan 0.000 0.449 14 R N 0.551 121.057 120.500 0.010 0.000 2.073 14 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 14 R C 2.335 178.646 176.300 0.018 0.000 1.134 14 R CA 1.362 57.471 56.100 0.015 0.000 0.952 14 R CB -0.315 29.997 30.300 0.019 0.000 0.850 14 R HN 0.113 nan 8.270 nan 0.000 0.433 15 A N 0.326 123.157 122.820 0.018 0.000 1.929 15 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 15 A C 2.178 179.769 177.584 0.012 0.000 1.176 15 A CA 1.614 53.665 52.037 0.022 0.000 0.628 15 A CB -0.519 18.497 19.000 0.027 0.000 0.816 15 A HN 0.314 nan 8.150 nan 0.000 0.444 16 S N -0.226 115.474 115.700 0.000 0.000 2.399 16 S HA -0.039 4.431 4.470 -0.001 0.000 0.231 16 S C 2.050 176.649 174.600 -0.002 0.000 1.022 16 S CA 1.511 59.706 58.200 -0.009 0.000 0.983 16 S CB -0.395 62.795 63.200 -0.016 0.000 0.803 16 S HN 0.782 nan 8.310 nan 0.000 0.480 17 A N 0.039 122.862 122.820 0.005 0.000 2.014 17 A HA 0.490 4.809 4.320 -0.001 0.000 0.218 17 A C 1.226 178.818 177.584 0.013 0.000 1.163 17 A CA 0.926 52.967 52.037 0.008 0.000 0.652 17 A CB -0.660 18.346 19.000 0.010 0.000 0.808 17 A HN 1.300 nan 8.150 nan 0.000 0.449 18 G N -1.373 107.438 108.800 0.018 0.000 2.404 18 G HA2 0.374 4.333 3.960 -0.001 0.000 0.230 18 G HA3 0.374 4.333 3.960 -0.001 0.000 0.230 18 G C -1.136 173.787 174.900 0.038 0.000 1.516 18 G CA -0.122 44.993 45.100 0.024 0.000 1.026 18 G HN 0.777 nan 8.290 nan 0.000 0.660 19 I N 2.280 122.876 120.570 0.042 0.000 2.827 19 I HA 0.537 4.706 4.170 -0.001 0.000 0.298 19 I C 1.198 177.362 176.117 0.078 0.000 1.235 19 I CA -1.311 60.030 61.300 0.069 0.000 1.021 19 I CB 1.836 39.871 38.000 0.059 0.000 1.259 19 I HN 0.615 nan 8.210 nan 0.000 0.427 20 Y N 5.298 125.607 120.300 0.015 0.000 2.097 20 Y HA -0.108 4.442 4.550 -0.001 0.000 0.282 20 Y C 0.339 176.248 175.900 0.015 0.000 1.152 20 Y CA 1.854 59.961 58.100 0.012 0.000 1.136 20 Y CB 0.246 38.710 38.460 0.007 0.000 0.975 20 Y HN 0.598 nan 8.280 nan 0.000 0.498 21 E N -0.425 119.798 120.200 0.039 0.000 2.331 21 E HA 0.187 4.537 4.350 -0.001 0.000 0.275 21 E C -1.664 174.961 176.600 0.041 0.000 0.895 21 E CA -0.859 55.522 56.400 -0.031 0.000 0.753 21 E CB 1.441 31.157 29.700 0.026 0.000 1.216 21 E HN 0.027 nan 8.360 nan 0.000 0.434 22 D N 3.804 124.226 120.400 0.038 0.000 2.470 22 D HA 0.076 4.715 4.640 -0.001 0.000 0.226 22 D C 1.084 177.421 176.300 0.062 0.000 1.196 22 D CA -0.551 53.496 54.000 0.079 0.000 0.979 22 D CB 0.267 41.165 40.800 0.164 0.000 1.059 22 D HN 0.662 nan 8.370 nan 0.000 0.515 23 I N 0.089 120.692 120.570 0.055 0.000 2.493 23 I HA -0.153 4.016 4.170 -0.001 0.000 0.254 23 I C 1.440 177.580 176.117 0.038 0.000 1.160 23 I CA 0.444 61.768 61.300 0.040 0.000 1.445 23 I CB -0.107 37.916 38.000 0.038 0.000 1.086 23 I HN 0.063 nan 8.210 nan 0.000 0.433 24 S N 1.870 117.602 115.700 0.054 0.000 2.335 24 S HA 0.015 4.484 4.470 -0.001 0.000 0.217 24 S C 2.110 176.756 174.600 0.076 0.000 1.032 24 S CA 1.320 59.553 58.200 0.055 0.000 0.985 24 S CB -0.886 62.347 63.200 0.056 0.000 0.896 24 S HN 0.696 nan 8.310 nan 0.000 0.445 25 G N 1.940 110.820 108.800 0.133 0.000 2.442 25 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 25 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 25 G C 1.429 176.379 174.900 0.083 0.000 1.141 25 G CA 1.427 46.653 45.100 0.209 0.000 0.763 25 G HN 0.392 nan 8.290 nan 0.000 0.554 26 K N 1.362 121.776 120.400 0.025 0.000 2.026 26 K HA 0.089 4.408 4.320 -0.001 0.000 0.208 26 K C 2.703 179.291 176.600 -0.019 0.000 1.048 26 K CA 1.648 57.917 56.287 -0.029 0.000 0.929 26 K CB -0.890 31.594 32.500 -0.027 0.000 0.713 26 K HN 0.173 nan 8.250 nan 0.000 0.439 27 A N 0.781 123.596 122.820 -0.009 0.000 1.917 27 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 27 A C 2.324 179.878 177.584 -0.050 0.000 1.182 27 A CA 2.007 54.026 52.037 -0.029 0.000 0.633 27 A CB -0.759 18.231 19.000 -0.017 0.000 0.819 27 A HN 0.383 nan 8.150 nan 0.000 0.448 28 I N -0.604 119.957 120.570 -0.015 0.000 2.163 28 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 28 I C 2.358 178.453 176.117 -0.036 0.000 1.081 28 I CA 1.422 62.707 61.300 -0.025 0.000 1.353 28 I CB -0.380 37.645 38.000 0.042 0.000 1.054 28 I HN 0.309 nan 8.210 nan 0.000 0.407 29 I N 0.742 121.335 120.570 0.040 0.000 2.163 29 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 29 I C 2.154 178.316 176.117 0.074 0.000 1.085 29 I CA 1.505 62.885 61.300 0.133 0.000 1.347 29 I CB -0.553 37.490 38.000 0.073 0.000 1.044 29 I HN 0.246 nan 8.210 nan 0.000 0.408 30 D N 0.458 120.848 120.400 -0.016 0.000 2.104 30 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 30 D C 2.238 178.449 176.300 -0.149 0.000 0.994 30 D CA 1.774 55.741 54.000 -0.055 0.000 0.830 30 D CB -0.472 40.289 40.800 -0.064 0.000 0.959 30 D HN 0.294 nan 8.370 nan 0.000 0.452 31 T N 1.178 115.579 114.554 -0.254 0.000 2.674 31 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 31 T C 2.280 176.512 174.700 -0.781 0.000 1.039 31 T CA 0.670 62.438 62.100 -0.554 0.000 1.150 31 T CB -0.439 68.092 68.868 -0.562 0.000 0.864 31 T HN 0.104 nan 8.240 nan 0.000 0.427 32 L N 1.169 122.055 121.223 -0.561 0.000 2.012 32 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 32 L C 2.655 179.354 176.870 -0.285 0.000 1.073 32 L CA 1.110 55.598 54.840 -0.586 0.000 0.748 32 L CB -0.686 40.913 42.059 -0.767 0.000 0.891 32 L HN 0.207 nan 8.230 nan 0.000 0.431 33 N N -0.031 118.697 118.700 0.047 0.000 2.149 33 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 33 N C 1.466 177.014 175.510 0.064 0.000 1.019 33 N CA 1.457 54.634 53.050 0.213 0.000 0.857 33 N CB -0.378 38.225 38.487 0.195 0.000 0.997 33 N HN 0.321 nan 8.380 nan 0.000 0.426 34 D N -0.465 119.896 120.400 -0.066 0.000 2.144 34 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 34 D C 1.735 178.069 176.300 0.056 0.000 0.978 34 D CA 0.791 54.765 54.000 -0.044 0.000 0.833 34 D CB -0.201 40.520 40.800 -0.132 0.000 0.961 34 D HN 0.282 nan 8.370 nan 0.000 0.470 35 Y N 0.510 120.710 120.300 -0.168 0.000 2.153 35 Y HA 0.116 4.666 4.550 0.000 0.000 0.289 35 Y C 1.235 177.069 175.900 -0.110 0.000 1.127 35 Y CA 0.211 58.178 58.100 -0.221 0.000 1.131 35 Y CB -0.753 37.364 38.460 -0.572 0.000 0.995 35 Y HN -0.101 nan 8.280 nan 0.000 0.505 36 L N 0.621 121.888 121.223 0.073 0.000 2.312 36 L HA 0.212 4.551 4.340 -0.001 0.000 0.281 36 L C 1.308 178.268 176.870 0.151 0.000 1.070 36 L CA 0.097 54.993 54.840 0.093 0.000 0.805 36 L CB 1.389 43.446 42.059 -0.002 0.000 1.174 36 L HN 0.075 nan 8.230 nan 0.000 0.434 37 T N -3.509 111.130 114.554 0.142 0.000 2.990 37 T HA 0.074 4.424 4.350 -0.001 0.000 0.250 37 T C 0.771 175.566 174.700 0.158 0.000 1.041 37 T CA -0.071 62.112 62.100 0.138 0.000 1.010 37 T CB 0.117 69.048 68.868 0.106 0.000 1.003 37 T HN 0.558 nan 8.240 nan 0.000 0.499 38 S N 1.174 116.981 115.700 0.179 0.000 2.592 38 S HA 0.345 4.815 4.470 -0.001 0.000 0.271 38 S C -0.117 174.638 174.600 0.257 0.000 1.326 38 S CA -0.880 57.434 58.200 0.190 0.000 1.024 38 S CB 1.207 64.516 63.200 0.182 0.000 0.921 38 S HN 0.523 nan 8.310 nan 0.000 0.527 39 E N 2.119 122.439 120.200 0.200 0.000 2.384 39 E HA 0.205 4.554 4.350 -0.001 0.000 0.266 39 E C -0.680 176.090 176.600 0.282 0.000 1.012 39 E CA -0.491 56.016 56.400 0.178 0.000 0.901 39 E CB 0.428 30.181 29.700 0.088 0.000 0.967 39 E HN 0.713 nan 8.360 nan 0.000 0.435 40 W N 3.636 124.964 121.300 0.046 0.000 3.167 40 W HA 0.467 5.126 4.660 -0.000 0.000 0.324 40 W C -1.601 174.940 176.519 0.036 0.000 1.230 40 W CA -0.955 56.420 57.345 0.049 0.000 1.184 40 W CB 0.516 30.016 29.460 0.066 0.000 1.414 40 W HN 0.536 nan 8.180 nan 0.000 0.551 41 E N 4.371 124.633 120.200 0.103 0.000 2.165 41 E HA 0.391 4.741 4.350 -0.001 0.000 0.266 41 E C -2.341 174.306 176.600 0.079 0.000 0.889 41 E CA -2.434 53.908 56.400 -0.096 0.000 0.756 41 E CB 2.483 32.172 29.700 -0.018 0.000 1.131 41 E HN -0.012 nan 8.360 nan 0.000 0.411 42 P HA 0.126 nan 4.420 nan 0.000 0.276 42 P C -0.430 176.953 177.300 0.138 0.000 1.243 42 P CA -0.150 63.050 63.100 0.166 0.000 0.768 42 P CB 0.590 32.294 31.700 0.007 0.000 0.856 43 I N 5.070 125.756 120.570 0.193 0.000 2.337 43 I HA 0.211 4.381 4.170 -0.001 0.000 0.285 43 I C -0.176 176.056 176.117 0.192 0.000 1.041 43 I CA -0.720 60.668 61.300 0.148 0.000 1.199 43 I CB -0.036 38.029 38.000 0.108 0.000 1.370 43 I HN 0.392 nan 8.210 nan 0.000 0.470 44 Y N 6.817 127.142 120.300 0.041 0.000 2.352 44 Y HA 0.536 5.086 4.550 -0.001 0.000 0.339 44 Y C -0.600 175.312 175.900 0.021 0.000 0.992 44 Y CA -0.318 57.804 58.100 0.037 0.000 1.100 44 Y CB 1.162 39.640 38.460 0.030 0.000 1.192 44 Y HN 0.449 nan 8.280 nan 0.000 0.458 45 Q N 4.765 124.223 119.800 -0.569 0.000 2.315 45 Q HA 0.481 4.821 4.340 -0.001 0.000 0.273 45 Q C -1.639 173.990 176.000 -0.617 0.000 1.053 45 Q CA -0.861 54.642 55.803 -0.500 0.000 0.817 45 Q CB 2.668 31.282 28.738 -0.206 0.000 1.326 45 Q HN 0.606 nan 8.270 nan 0.000 0.423 46 V N 4.298 123.927 119.914 -0.474 0.000 2.384 46 V HA 0.624 4.743 4.120 -0.001 0.000 0.287 46 V C 0.155 176.160 176.094 -0.148 0.000 1.020 46 V CA -0.564 61.567 62.300 -0.282 0.000 0.850 46 V CB 1.242 32.951 31.823 -0.189 0.000 0.987 46 V HN 0.675 nan 8.190 nan 0.000 0.436 47 I N 3.388 123.896 120.570 -0.103 0.000 2.969 47 I HA 0.786 4.956 4.170 -0.001 0.000 0.307 47 I C -2.775 173.317 176.117 -0.041 0.000 1.149 47 I CA -2.616 58.645 61.300 -0.065 0.000 1.008 47 I CB 2.810 40.774 38.000 -0.061 0.000 1.232 47 I HN 0.350 nan 8.210 nan 0.000 0.435 48 P HA 0.126 nan 4.420 nan 0.000 0.279 48 P C -0.957 176.334 177.300 -0.015 0.000 1.282 48 P CA -0.147 62.943 63.100 -0.018 0.000 0.788 48 P CB 0.580 32.272 31.700 -0.013 0.000 1.139 49 D N 1.258 121.653 120.400 -0.008 0.000 2.608 49 D HA 0.109 4.748 4.640 -0.001 0.000 0.224 49 D C -0.129 176.168 176.300 -0.006 0.000 1.123 49 D CA 0.618 54.614 54.000 -0.006 0.000 1.030 49 D CB 0.021 40.820 40.800 -0.001 0.000 1.093 49 D HN 0.219 nan 8.370 nan 0.000 0.497 50 E N 1.359 121.554 120.200 -0.009 0.000 2.279 50 E HA 0.032 4.381 4.350 -0.001 0.000 0.252 50 E C 0.766 177.361 176.600 -0.009 0.000 0.894 50 E CA -0.327 56.068 56.400 -0.008 0.000 0.785 50 E CB 1.981 31.675 29.700 -0.010 0.000 1.237 50 E HN 0.275 nan 8.360 nan 0.000 0.418 51 Q N 2.159 121.955 119.800 -0.007 0.000 2.096 51 Q HA -0.244 4.096 4.340 -0.001 0.000 0.208 51 Q C 0.492 176.487 176.000 -0.009 0.000 0.993 51 Q CA 2.130 57.929 55.803 -0.007 0.000 0.862 51 Q CB 0.280 29.015 28.738 -0.005 0.000 0.915 51 Q HN 0.368 nan 8.270 nan 0.000 0.416 52 D N -0.593 119.802 120.400 -0.008 0.000 2.123 52 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 52 D C 1.888 178.182 176.300 -0.011 0.000 0.992 52 D CA 1.231 55.226 54.000 -0.009 0.000 0.833 52 D CB -0.167 40.629 40.800 -0.007 0.000 0.954 52 D HN 0.138 nan 8.370 nan 0.000 0.455 53 V N 0.868 120.775 119.914 -0.013 0.000 2.295 53 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 53 V C 2.440 178.523 176.094 -0.019 0.000 1.049 53 V CA 1.143 63.433 62.300 -0.016 0.000 1.024 53 V CB -0.389 31.423 31.823 -0.019 0.000 0.648 53 V HN 0.217 nan 8.190 nan 0.000 0.447 54 I N -0.081 120.479 120.570 -0.018 0.000 2.163 54 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 54 I C 2.560 178.667 176.117 -0.017 0.000 1.085 54 I CA 1.845 63.133 61.300 -0.019 0.000 1.347 54 I CB -0.562 37.429 38.000 -0.015 0.000 1.044 54 I HN 0.372 nan 8.210 nan 0.000 0.408 55 E N 0.482 120.674 120.200 -0.014 0.000 2.058 55 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 55 E C 2.179 178.771 176.600 -0.013 0.000 0.997 55 E CA 2.005 58.397 56.400 -0.012 0.000 0.801 55 E CB -0.233 29.461 29.700 -0.010 0.000 0.746 55 E HN 0.483 nan 8.360 nan 0.000 0.450 56 T N 0.546 115.092 114.554 -0.013 0.000 2.720 56 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 56 T C 2.032 176.724 174.700 -0.013 0.000 1.037 56 T CA 1.763 63.856 62.100 -0.012 0.000 1.144 56 T CB -0.448 68.413 68.868 -0.012 0.000 0.864 56 T HN 0.190 nan 8.240 nan 0.000 0.444 57 T N 2.473 117.016 114.554 -0.018 0.000 2.674 57 T HA 0.041 4.391 4.350 -0.001 0.000 0.265 57 T C 2.029 176.721 174.700 -0.014 0.000 1.039 57 T CA 0.913 63.001 62.100 -0.020 0.000 1.150 57 T CB -0.523 68.326 68.868 -0.031 0.000 0.864 57 T HN 0.245 nan 8.240 nan 0.000 0.427 58 L N 0.257 121.472 121.223 -0.014 0.000 2.012 58 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 58 L C 2.505 179.369 176.870 -0.009 0.000 1.073 58 L CA 1.328 56.161 54.840 -0.011 0.000 0.748 58 L CB -0.689 41.361 42.059 -0.015 0.000 0.891 58 L HN 0.262 nan 8.230 nan 0.000 0.431 59 I N -0.389 120.175 120.570 -0.009 0.000 2.127 59 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 59 I C 1.845 177.959 176.117 -0.004 0.000 1.075 59 I CA 0.995 62.290 61.300 -0.007 0.000 1.334 59 I CB -0.256 37.740 38.000 -0.008 0.000 1.040 59 I HN 0.209 nan 8.210 nan 0.000 0.405 63 D N 0.630 121.031 120.400 0.002 0.000 2.194 63 D HA 0.056 4.696 4.640 -0.001 0.000 0.204 63 D C 1.636 177.940 176.300 0.005 0.000 0.964 63 D CA 1.492 55.493 54.000 0.002 0.000 0.846 63 D CB 0.119 40.919 40.800 -0.001 0.000 0.962 63 D HN 0.710 nan 8.370 nan 0.000 0.490 64 E N -0.187 120.017 120.200 0.007 0.000 2.256 64 E HA 0.102 4.451 4.350 -0.001 0.000 0.198 64 E C 1.375 177.984 176.600 0.014 0.000 0.908 64 E CA 0.149 56.554 56.400 0.009 0.000 0.915 64 E CB 0.242 29.946 29.700 0.007 0.000 0.890 64 E HN 0.173 nan 8.360 nan 0.000 0.484 65 Q N 0.685 120.496 119.800 0.018 0.000 2.319 65 Q HA 0.007 4.347 4.340 -0.001 0.000 0.202 65 Q C -0.563 175.457 176.000 0.032 0.000 0.896 65 Q CA 0.034 55.852 55.803 0.026 0.000 0.942 65 Q CB 0.553 29.309 28.738 0.030 0.000 1.083 65 Q HN 0.099 nan 8.270 nan 0.000 0.510 66 D N -0.431 119.985 120.400 0.026 0.000 2.772 66 D HA -0.170 4.469 4.640 -0.001 0.000 0.233 66 D C -1.232 175.092 176.300 0.039 0.000 1.143 66 D CA 0.175 54.192 54.000 0.029 0.000 0.700 66 D CB -1.446 39.372 40.800 0.030 0.000 1.076 66 D HN 0.320 nan 8.370 nan 0.000 0.430 67 C N 0.712 120.036 119.300 0.040 0.000 2.627 67 C HA 0.264 4.724 4.460 -0.001 0.000 0.404 67 C C 2.611 177.622 174.990 0.035 0.000 1.340 67 C CA -0.182 58.868 59.018 0.052 0.000 1.758 67 C CB -0.947 26.825 27.740 0.053 0.000 2.501 67 C HN 0.717 nan 8.230 nan 0.000 0.588 68 C N 2.627 121.952 119.300 0.041 0.000 2.485 68 C HA 0.362 4.822 4.460 -0.001 0.000 0.277 68 C C 0.356 175.343 174.990 -0.004 0.000 1.376 68 C CA 0.052 59.080 59.018 0.015 0.000 1.759 68 C CB -1.407 26.346 27.740 0.021 0.000 1.970 68 C HN 0.770 nan 8.230 nan 0.000 0.509 69 L N 0.387 121.618 121.223 0.014 0.000 2.431 69 L HA 0.786 5.126 4.340 -0.001 0.000 0.266 69 L C -1.269 175.616 176.870 0.025 0.000 0.978 69 L CA -0.874 53.967 54.840 0.002 0.000 0.822 69 L CB 1.597 43.664 42.059 0.013 0.000 1.310 69 L HN 0.241 nan 8.230 nan 0.000 0.409 70 I N 5.167 125.740 120.570 0.006 0.000 2.466 70 I HA 0.517 4.687 4.170 -0.001 0.000 0.289 70 I C -1.037 175.090 176.117 0.017 0.000 1.026 70 I CA -0.880 60.434 61.300 0.022 0.000 1.078 70 I CB 2.127 40.132 38.000 0.008 0.000 1.249 70 I HN 0.257 nan 8.210 nan 0.000 0.429 71 V N 4.103 124.044 119.914 0.044 0.000 2.384 71 V HA 0.451 4.571 4.120 -0.001 0.000 0.287 71 V C 0.335 176.457 176.094 0.046 0.000 1.020 71 V CA -0.584 61.745 62.300 0.048 0.000 0.850 71 V CB 1.601 33.468 31.823 0.072 0.000 0.987 71 V HN 0.845 nan 8.190 nan 0.000 0.436 72 T N 0.737 115.310 114.554 0.031 0.000 2.907 72 T HA 0.624 4.974 4.350 -0.001 0.000 0.284 72 T C -0.165 174.557 174.700 0.037 0.000 1.004 72 T CA -0.538 61.578 62.100 0.027 0.000 1.063 72 T CB 1.733 70.608 68.868 0.010 0.000 0.992 72 T HN 0.704 nan 8.240 nan 0.000 0.483 73 T N 0.973 115.548 114.554 0.036 0.000 2.848 73 T HA 0.669 5.018 4.350 -0.001 0.000 0.285 73 T C 0.111 174.827 174.700 0.028 0.000 0.995 73 T CA 0.780 62.903 62.100 0.038 0.000 0.970 73 T CB 0.177 69.075 68.868 0.048 0.000 0.976 73 T HN 1.921 nan 8.240 nan 0.000 0.441 74 G N 2.083 110.899 108.800 0.027 0.000 2.663 74 G HA2 0.406 4.365 3.960 -0.001 0.000 0.686 74 G HA3 0.406 4.365 3.960 -0.001 0.000 0.686 74 G C 0.573 175.483 174.900 0.017 0.000 1.246 74 G CA 0.293 45.406 45.100 0.021 0.000 0.795 74 G HN 2.154 nan 8.290 nan 0.000 0.627 75 G N -1.105 107.705 108.800 0.015 0.000 2.149 75 G HA2 0.107 4.066 3.960 -0.001 0.000 0.235 75 G HA3 0.107 4.066 3.960 -0.001 0.000 0.235 75 G C 1.197 176.105 174.900 0.014 0.000 1.018 75 G CA 1.656 46.763 45.100 0.012 0.000 0.728 75 G HN 2.612 nan 8.290 nan 0.000 0.508 76 T N -2.592 111.973 114.554 0.018 0.000 3.069 76 T HA 0.541 4.891 4.350 -0.001 0.000 0.252 76 T C 1.514 176.226 174.700 0.020 0.000 1.053 76 T CA 1.153 63.266 62.100 0.020 0.000 0.964 76 T CB 0.872 69.756 68.868 0.027 0.000 1.005 76 T HN 1.265 nan 8.240 nan 0.000 0.532 77 G N 2.202 111.013 108.800 0.019 0.000 2.510 77 G HA2 0.503 4.462 3.960 -0.001 0.000 0.280 77 G HA3 0.503 4.462 3.960 -0.001 0.000 0.280 77 G C -1.649 173.260 174.900 0.015 0.000 1.386 77 G CA -1.233 43.879 45.100 0.019 0.000 1.047 77 G HN 0.123 nan 8.290 nan 0.000 0.527 78 P HA 0.204 nan 4.420 nan 0.000 0.255 78 P C 0.653 177.959 177.300 0.010 0.000 1.248 78 P CA 0.259 63.366 63.100 0.012 0.000 0.807 78 P CB 0.149 31.856 31.700 0.012 0.000 1.150 79 A N 1.022 123.848 122.820 0.010 0.000 2.448 79 A HA 0.044 4.364 4.320 -0.001 0.000 0.239 79 A C 1.803 179.391 177.584 0.007 0.000 1.080 79 A CA -0.058 51.984 52.037 0.009 0.000 0.779 79 A CB 0.077 19.083 19.000 0.009 0.000 1.026 79 A HN 0.015 nan 8.150 nan 0.000 0.499 80 K N 0.171 120.575 120.400 0.006 0.000 2.044 80 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 80 K C 1.427 178.030 176.600 0.004 0.000 1.049 80 K CA 1.770 58.060 56.287 0.005 0.000 0.927 80 K CB -0.092 32.410 32.500 0.004 0.000 0.713 80 K HN 0.672 nan 8.250 nan 0.000 0.443 81 R N 0.925 121.428 120.500 0.005 0.000 2.313 81 R HA 0.028 4.368 4.340 -0.001 0.000 0.199 81 R C -0.422 175.881 176.300 0.004 0.000 0.958 81 R CA 0.306 56.408 56.100 0.004 0.000 1.047 81 R CB -0.049 30.253 30.300 0.004 0.000 0.955 81 R HN 0.208 nan 8.270 nan 0.000 0.481 82 D N 1.426 121.830 120.400 0.006 0.000 2.374 82 D HA 0.033 4.673 4.640 -0.001 0.000 0.240 82 D C 0.990 177.294 176.300 0.006 0.000 1.229 82 D CA 0.156 54.161 54.000 0.007 0.000 0.895 82 D CB 1.248 42.054 40.800 0.010 0.000 1.046 82 D HN -0.038 nan 8.370 nan 0.000 0.498 83 V N 0.053 119.969 119.914 0.004 0.000 3.166 83 V HA 0.124 4.244 4.120 -0.001 0.000 0.332 83 V C 1.353 177.448 176.094 0.001 0.000 1.434 83 V CA -0.306 61.995 62.300 0.002 0.000 1.121 83 V CB 0.416 32.239 31.823 -0.000 0.000 1.062 83 V HN 0.188 nan 8.190 nan 0.000 0.489 84 T N 1.991 116.546 114.554 0.002 0.000 2.777 84 T HA 0.022 4.372 4.350 -0.001 0.000 0.266 84 T C -0.338 174.362 174.700 0.000 0.000 1.040 84 T CA 2.380 64.480 62.100 0.001 0.000 1.141 84 T CB -0.827 68.043 68.868 0.004 0.000 0.868 84 T HN 0.513 nan 8.240 nan 0.000 0.444 85 P HA 0.001 nan 4.420 nan 0.000 0.217 85 P C 1.250 178.550 177.300 -0.000 0.000 1.150 85 P CA 1.007 64.108 63.100 0.003 0.000 0.832 85 P CB -0.002 31.703 31.700 0.009 0.000 0.787 86 E N 0.036 120.236 120.200 0.000 0.000 2.058 86 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 86 E C 2.176 178.773 176.600 -0.005 0.000 0.997 86 E CA 1.718 58.117 56.400 -0.001 0.000 0.801 86 E CB -1.166 28.534 29.700 -0.001 0.000 0.746 86 E HN 0.125 nan 8.360 nan 0.000 0.450 87 A N 0.330 123.147 122.820 -0.006 0.000 1.908 87 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 87 A C 2.369 179.946 177.584 -0.011 0.000 1.181 87 A CA 2.154 54.186 52.037 -0.008 0.000 0.627 87 A CB -1.042 17.953 19.000 -0.009 0.000 0.818 87 A HN 0.280 nan 8.150 nan 0.000 0.445 88 T N -0.078 114.469 114.554 -0.012 0.000 2.777 88 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 88 T C 1.747 176.436 174.700 -0.019 0.000 1.040 88 T CA 1.642 63.731 62.100 -0.019 0.000 1.141 88 T CB -0.276 68.580 68.868 -0.021 0.000 0.868 88 T HN 0.673 nan 8.240 nan 0.000 0.444 89 E N 1.224 121.416 120.200 -0.013 0.000 2.118 89 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 89 E C 2.504 179.097 176.600 -0.011 0.000 0.992 89 E CA 1.039 57.433 56.400 -0.011 0.000 0.804 89 E CB -0.256 29.441 29.700 -0.006 0.000 0.741 89 E HN 0.484 nan 8.360 nan 0.000 0.458 90 A N 0.839 123.653 122.820 -0.010 0.000 1.933 90 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 90 A C 2.444 180.022 177.584 -0.011 0.000 1.175 90 A CA 1.788 53.820 52.037 -0.009 0.000 0.628 90 A CB -0.548 18.447 19.000 -0.008 0.000 0.814 90 A HN 0.263 nan 8.150 nan 0.000 0.444 91 V N -4.177 115.729 119.914 -0.014 0.000 3.471 91 V HA 0.170 4.290 4.120 -0.001 0.000 0.258 91 V C 0.896 176.979 176.094 -0.019 0.000 1.192 91 V CA -0.166 62.125 62.300 -0.015 0.000 1.116 91 V CB -1.231 30.582 31.823 -0.016 0.000 0.792 91 V HN 0.392 nan 8.190 nan 0.000 0.459 92 C N 3.204 122.490 119.300 -0.022 0.000 2.527 92 C HA 0.421 4.880 4.460 -0.001 0.000 0.396 92 C C 1.642 176.619 174.990 -0.020 0.000 1.289 92 C CA 0.506 59.508 59.018 -0.027 0.000 2.047 92 C CB 0.522 28.240 27.740 -0.036 0.000 2.568 92 C HN 0.821 nan 8.230 nan 0.000 0.573 93 D N 1.060 121.448 120.400 -0.020 0.000 2.333 93 D HA 0.033 4.673 4.640 -0.001 0.000 0.208 93 D C 0.821 177.114 176.300 -0.013 0.000 0.984 93 D CA 0.350 54.341 54.000 -0.015 0.000 0.873 93 D CB 0.290 41.082 40.800 -0.013 0.000 0.935 93 D HN 0.706 nan 8.370 nan 0.000 0.521 98 G N 0.192 109.063 108.800 0.119 0.000 2.448 98 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 98 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 98 G C 1.244 176.139 174.900 -0.008 0.000 1.127 98 G CA 0.866 45.984 45.100 0.030 0.000 0.766 98 G HN 0.194 nan 8.290 nan 0.000 0.552 99 F N 1.457 121.405 119.950 -0.003 0.000 2.084 99 F HA 0.068 4.595 4.527 0.000 0.000 0.296 99 F C 2.905 178.711 175.800 0.009 0.000 1.111 99 F CA 1.291 59.293 58.000 0.004 0.000 1.224 99 F CB -0.793 38.212 39.000 0.007 0.000 0.991 99 F HN 0.161 nan 8.300 nan 0.000 0.471 100 G N -0.643 108.280 108.800 0.205 0.000 2.418 100 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 100 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 100 G C 1.517 176.456 174.900 0.065 0.000 1.158 100 G CA 0.847 46.016 45.100 0.115 0.000 0.771 100 G HN 0.350 nan 8.290 nan 0.000 0.545 101 E N -0.412 119.816 120.200 0.047 0.000 2.049 101 E HA -0.032 4.317 4.350 -0.001 0.000 0.198 101 E C 1.476 178.071 176.600 -0.009 0.000 1.007 101 E CA 0.178 56.585 56.400 0.011 0.000 0.809 101 E CB -0.075 29.624 29.700 -0.002 0.000 0.749 101 E HN 0.286 nan 8.360 nan 0.000 0.450 105 A N 1.575 124.379 122.820 -0.027 0.000 1.902 105 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 105 A C 1.722 179.247 177.584 -0.099 0.000 1.181 105 A CA 1.460 53.463 52.037 -0.057 0.000 0.623 105 A CB -0.236 18.730 19.000 -0.055 0.000 0.818 105 A HN 0.195 nan 8.150 nan 0.000 0.443 106 E N 0.182 120.329 120.200 -0.088 0.000 2.072 106 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 106 E C 2.370 178.813 176.600 -0.261 0.000 0.985 106 E CA 1.303 57.617 56.400 -0.144 0.000 0.801 106 E CB -0.448 29.225 29.700 -0.045 0.000 0.750 106 E HN 0.561 nan 8.360 nan 0.000 0.452 107 S N 1.224 116.882 115.700 -0.071 0.000 2.382 107 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 107 S C 2.075 176.629 174.600 -0.075 0.000 1.027 107 S CA 0.482 58.712 58.200 0.050 0.000 0.991 107 S CB -0.227 63.059 63.200 0.143 0.000 0.823 107 S HN 0.198 nan 8.310 nan 0.000 0.469 108 L N 1.169 122.333 121.223 -0.098 0.000 2.351 108 L HA -0.129 4.211 4.340 -0.001 0.000 0.220 108 L C 1.888 178.653 176.870 -0.175 0.000 1.127 108 L CA 1.054 55.839 54.840 -0.092 0.000 0.786 108 L CB -0.328 41.687 42.059 -0.073 0.000 0.914 108 L HN 0.284 nan 8.230 nan 0.000 0.443 109 K N -1.104 119.062 120.400 -0.390 0.000 2.487 109 K HA 0.005 4.324 4.320 -0.001 0.000 0.192 109 K C 1.113 177.451 176.600 -0.437 0.000 1.027 109 K CA 0.603 56.627 56.287 -0.439 0.000 1.054 109 K CB 0.220 32.406 32.500 -0.524 0.000 0.824 109 K HN 0.231 nan 8.250 nan 0.000 0.510 110 F N 0.151 120.104 119.950 0.005 0.000 2.532 110 F HA 0.061 4.588 4.527 -0.001 0.000 0.278 110 F C 0.847 176.650 175.800 0.006 0.000 0.975 110 F CA -0.617 57.386 58.000 0.006 0.000 1.292 110 F CB 0.156 39.161 39.000 0.008 0.000 1.112 110 F HN -0.295 nan 8.300 nan 0.000 0.703 111 V N -1.773 118.259 119.914 0.196 0.000 2.567 111 V HA 0.430 4.550 4.120 -0.001 0.000 0.298 111 V C -2.237 173.900 176.094 0.072 0.000 1.047 111 V CA -1.639 60.737 62.300 0.127 0.000 0.880 111 V CB 1.826 33.732 31.823 0.138 0.000 1.009 111 V HN -0.103 nan 8.190 nan 0.000 0.429 112 P HA -0.105 nan 4.420 nan 0.000 0.223 112 P C 1.290 178.607 177.300 0.027 0.000 1.144 112 P CA 1.897 65.012 63.100 0.025 0.000 0.783 112 P CB -0.080 31.631 31.700 0.019 0.000 0.771 113 T N -3.320 111.256 114.554 0.036 0.000 3.160 113 T HA 0.223 4.572 4.350 -0.001 0.000 0.257 113 T C 1.884 176.608 174.700 0.039 0.000 1.147 113 T CA 0.598 62.718 62.100 0.034 0.000 1.064 113 T CB -0.697 68.191 68.868 0.033 0.000 0.949 113 T HN 0.018 nan 8.240 nan 0.000 0.526 114 A N 2.557 125.405 122.820 0.047 0.000 2.024 114 A HA 0.033 4.353 4.320 -0.001 0.000 0.220 114 A C 2.259 179.864 177.584 0.035 0.000 1.164 114 A CA 1.398 53.466 52.037 0.051 0.000 0.643 114 A CB -0.968 18.067 19.000 0.058 0.000 0.806 114 A HN 0.876 nan 8.150 nan 0.000 0.451 115 I N -3.224 117.361 120.570 0.025 0.000 3.001 115 I HA -0.050 4.120 4.170 -0.001 0.000 0.268 115 I C 1.402 177.530 176.117 0.020 0.000 1.267 115 I CA 0.946 62.257 61.300 0.018 0.000 1.472 115 I CB -0.219 37.787 38.000 0.011 0.000 1.089 115 I HN 0.184 nan 8.210 nan 0.000 0.468 116 L N 0.511 121.748 121.223 0.023 0.000 2.554 116 L HA 0.144 4.484 4.340 -0.001 0.000 0.226 116 L C 1.378 178.262 176.870 0.024 0.000 1.137 116 L CA -0.018 54.835 54.840 0.022 0.000 0.863 116 L CB -0.382 41.690 42.059 0.021 0.000 0.985 116 L HN 0.216 nan 8.230 nan 0.000 0.451 117 S N 0.598 116.316 115.700 0.030 0.000 2.528 117 S HA 0.195 4.665 4.470 -0.001 0.000 0.277 117 S C 1.010 175.628 174.600 0.030 0.000 1.297 117 S CA -0.440 57.779 58.200 0.032 0.000 1.052 117 S CB 0.529 63.754 63.200 0.042 0.000 0.917 117 S HN 0.277 nan 8.310 nan 0.000 0.492 118 R N 2.370 122.886 120.500 0.027 0.000 2.466 118 R HA 0.102 4.441 4.340 -0.001 0.000 0.279 118 R C 0.392 176.709 176.300 0.028 0.000 0.976 118 R CA -0.217 55.898 56.100 0.025 0.000 1.081 118 R CB 0.090 30.401 30.300 0.018 0.000 1.215 118 R HN 0.743 nan 8.270 nan 0.000 0.546 119 Q N 0.663 120.485 119.800 0.036 0.000 2.333 119 Q HA 0.025 4.365 4.340 -0.001 0.000 0.299 119 Q C -0.243 175.785 176.000 0.046 0.000 1.067 119 Q CA 0.651 56.479 55.803 0.042 0.000 0.943 119 Q CB 0.886 29.658 28.738 0.056 0.000 1.233 119 Q HN -0.121 nan 8.270 nan 0.000 0.401 120 T N 0.015 114.591 114.554 0.036 0.000 2.696 120 T HA 0.793 5.143 4.350 -0.001 0.000 0.291 120 T C -1.884 172.816 174.700 0.001 0.000 1.095 120 T CA -0.053 62.067 62.100 0.034 0.000 1.026 120 T CB 1.843 70.722 68.868 0.019 0.000 1.390 120 T HN 0.942 nan 8.240 nan 0.000 0.513 121 A N -0.407 122.393 122.820 -0.033 0.000 2.606 121 A HA 0.946 5.266 4.320 -0.001 0.000 0.293 121 A C -0.263 177.234 177.584 -0.145 0.000 1.082 121 A CA -0.014 51.925 52.037 -0.162 0.000 0.685 121 A CB 1.423 20.175 19.000 -0.412 0.000 1.284 121 A HN 1.493 nan 8.150 nan 0.000 0.408 122 G N -0.811 107.879 108.800 -0.184 0.000 2.488 122 G HA2 0.587 4.547 3.960 -0.001 0.000 0.301 122 G HA3 0.587 4.547 3.960 -0.001 0.000 0.301 122 G C -1.995 172.828 174.900 -0.128 0.000 1.339 122 G CA -0.649 44.378 45.100 -0.121 0.000 0.803 122 G HN 0.924 nan 8.290 nan 0.000 0.482 123 L N 0.369 121.542 121.223 -0.083 0.000 2.362 123 L HA 0.671 5.010 4.340 -0.001 0.000 0.275 123 L C 0.099 176.939 176.870 -0.050 0.000 0.998 123 L CA -0.825 53.971 54.840 -0.073 0.000 0.820 123 L CB 2.272 44.296 42.059 -0.058 0.000 1.270 123 L HN 0.549 nan 8.230 nan 0.000 0.415 124 R N 2.394 122.867 120.500 -0.045 0.000 2.275 124 R HA 0.577 4.917 4.340 -0.001 0.000 0.326 124 R C 0.608 176.892 176.300 -0.026 0.000 0.973 124 R CA 0.510 56.591 56.100 -0.031 0.000 0.854 124 R CB 1.134 31.418 30.300 -0.027 0.000 1.156 124 R HN 0.858 nan 8.270 nan 0.000 0.487 125 G N 4.095 112.881 108.800 -0.022 0.000 2.622 125 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.307 125 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.307 125 G C 0.059 174.945 174.900 -0.024 0.000 1.226 125 G CA 0.630 45.719 45.100 -0.019 0.000 0.997 125 G HN 0.806 nan 8.290 nan 0.000 0.551 126 D N 0.615 121.002 120.400 -0.022 0.000 2.395 126 D HA 0.418 5.058 4.640 -0.001 0.000 0.226 126 D C 0.653 176.934 176.300 -0.031 0.000 1.146 126 D CA 0.557 54.541 54.000 -0.027 0.000 0.830 126 D CB 0.217 41.005 40.800 -0.021 0.000 0.958 126 D HN 0.359 nan 8.370 nan 0.000 0.501 127 S N 0.463 116.143 115.700 -0.033 0.000 2.462 127 S HA 0.414 4.883 4.470 -0.001 0.000 0.294 127 S C -0.532 174.029 174.600 -0.064 0.000 1.144 127 S CA -0.843 57.335 58.200 -0.037 0.000 1.088 127 S CB 1.310 64.494 63.200 -0.025 0.000 1.009 127 S HN 0.305 nan 8.310 nan 0.000 0.484 128 L N 5.599 126.773 121.223 -0.083 0.000 2.276 128 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 128 L C -1.062 175.724 176.870 -0.140 0.000 1.061 128 L CA 0.097 54.852 54.840 -0.142 0.000 0.807 128 L CB 0.179 42.129 42.059 -0.181 0.000 1.177 128 L HN 0.576 nan 8.230 nan 0.000 0.429 129 I N 5.863 126.335 120.570 -0.164 0.000 2.404 129 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 129 I C -0.938 175.073 176.117 -0.178 0.000 0.992 129 I CA -0.866 60.360 61.300 -0.124 0.000 1.149 129 I CB 1.881 39.832 38.000 -0.081 0.000 1.315 129 I HN 0.278 nan 8.210 nan 0.000 0.446 130 V N 5.161 125.000 119.914 -0.125 0.000 2.577 130 V HA 0.300 4.419 4.120 -0.001 0.000 0.303 130 V C -0.365 175.720 176.094 -0.015 0.000 1.042 130 V CA -0.845 61.390 62.300 -0.108 0.000 0.872 130 V CB 1.878 33.657 31.823 -0.074 0.000 0.998 130 V HN 0.707 nan 8.190 nan 0.000 0.423 131 N N 4.850 123.552 118.700 0.004 0.000 2.444 131 N HA 0.645 5.385 4.740 -0.001 0.000 0.271 131 N C -0.983 174.560 175.510 0.056 0.000 1.069 131 N CA -0.519 52.547 53.050 0.027 0.000 0.965 131 N CB 1.223 39.723 38.487 0.022 0.000 1.092 131 N HN 0.518 nan 8.380 nan 0.000 0.476 132 L N 2.638 123.895 121.223 0.055 0.000 2.322 132 L HA 0.638 4.977 4.340 -0.001 0.000 0.269 132 L C -2.239 174.662 176.870 0.052 0.000 1.012 132 L CA -2.248 52.631 54.840 0.065 0.000 0.815 132 L CB 1.363 43.464 42.059 0.069 0.000 1.295 132 L HN 0.261 nan 8.230 nan 0.000 0.438 133 P HA 0.120 nan 4.420 nan 0.000 0.275 133 P C 0.424 177.746 177.300 0.037 0.000 1.266 133 P CA -0.316 62.810 63.100 0.043 0.000 0.793 133 P CB 0.635 32.363 31.700 0.047 0.000 1.074 134 G N -0.341 108.478 108.800 0.031 0.000 2.408 134 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.215 134 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.215 134 G C 0.497 175.412 174.900 0.025 0.000 1.156 134 G CA 0.250 45.368 45.100 0.029 0.000 0.793 134 G HN 0.440 nan 8.290 nan 0.000 0.535 135 K N 1.422 121.835 120.400 0.020 0.000 2.447 135 K HA 0.109 4.428 4.320 -0.001 0.000 0.281 135 K C -1.490 175.113 176.600 0.005 0.000 1.031 135 K CA -1.086 55.207 56.287 0.011 0.000 1.019 135 K CB 1.273 33.776 32.500 0.005 0.000 0.918 135 K HN -0.077 nan 8.250 nan 0.000 0.476 136 P HA -0.236 nan 4.420 nan 0.000 0.216 136 P C 0.604 177.890 177.300 -0.023 0.000 1.153 136 P CA 1.422 64.516 63.100 -0.008 0.000 0.858 136 P CB 0.174 31.868 31.700 -0.010 0.000 0.789 137 K N -0.444 119.934 120.400 -0.037 0.000 2.063 137 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 137 K C 2.067 178.632 176.600 -0.059 0.000 1.048 137 K CA 1.868 58.115 56.287 -0.066 0.000 0.928 137 K CB -0.355 32.085 32.500 -0.100 0.000 0.713 137 K HN 0.021 nan 8.250 nan 0.000 0.442 138 S N 0.972 116.655 115.700 -0.029 0.000 2.368 138 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 138 S C 1.885 176.508 174.600 0.038 0.000 1.029 138 S CA 1.200 59.409 58.200 0.015 0.000 0.988 138 S CB -0.246 62.974 63.200 0.034 0.000 0.838 138 S HN 0.254 nan 8.310 nan 0.000 0.462 139 I N 1.320 121.905 120.570 0.026 0.000 2.145 139 I HA -0.275 3.895 4.170 -0.001 0.000 0.244 139 I C 2.749 178.886 176.117 0.033 0.000 1.075 139 I CA 1.403 62.723 61.300 0.032 0.000 1.332 139 I CB -0.194 37.815 38.000 0.015 0.000 1.033 139 I HN 0.155 nan 8.210 nan 0.000 0.410 140 R N 1.176 121.679 120.500 0.006 0.000 2.073 140 R HA -0.131 4.209 4.340 -0.001 0.000 0.229 140 R C 1.985 178.326 176.300 0.068 0.000 1.120 140 R CA 1.566 57.668 56.100 0.005 0.000 0.967 140 R CB -0.431 29.849 30.300 -0.032 0.000 0.862 140 R HN 0.365 nan 8.270 nan 0.000 0.436 141 E N -0.793 119.445 120.200 0.064 0.000 2.085 141 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 141 E C 2.116 178.810 176.600 0.156 0.000 0.994 141 E CA 1.682 58.157 56.400 0.126 0.000 0.801 141 E CB -0.218 29.569 29.700 0.146 0.000 0.743 141 E HN 0.329 nan 8.360 nan 0.000 0.453 142 C N 0.460 119.844 119.300 0.140 0.000 2.446 142 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 142 C C 2.579 177.675 174.990 0.176 0.000 1.275 142 C CA 0.364 59.470 59.018 0.146 0.000 1.727 142 C CB -0.855 26.965 27.740 0.132 0.000 2.010 142 C HN 0.405 nan 8.230 nan 0.000 0.486 143 L N 0.690 122.028 121.223 0.191 0.000 2.017 143 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 143 L C 2.311 179.384 176.870 0.338 0.000 1.073 143 L CA 1.540 56.554 54.840 0.291 0.000 0.745 143 L CB -0.827 41.380 42.059 0.246 0.000 0.894 143 L HN 0.315 nan 8.230 nan 0.000 0.432 144 D N 0.140 120.711 120.400 0.285 0.000 2.190 144 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 144 D C 2.138 178.510 176.300 0.120 0.000 0.992 144 D CA 1.530 55.654 54.000 0.207 0.000 0.854 144 D CB 0.010 40.912 40.800 0.171 0.000 0.936 144 D HN 0.366 nan 8.370 nan 0.000 0.462 145 A N 0.337 123.227 122.820 0.117 0.000 1.872 145 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 145 A C 2.345 179.936 177.584 0.012 0.000 1.187 145 A CA 1.913 53.982 52.037 0.053 0.000 0.614 145 A CB -0.375 18.658 19.000 0.054 0.000 0.826 145 A HN 0.238 nan 8.150 nan 0.000 0.442 146 V N -5.104 114.850 119.914 0.067 0.000 3.431 146 V HA 0.205 4.325 4.120 -0.001 0.000 0.253 146 V C 2.043 178.169 176.094 0.054 0.000 1.184 146 V CA 0.833 63.126 62.300 -0.012 0.000 1.104 146 V CB -0.854 30.988 31.823 0.033 0.000 0.799 146 V HN 0.281 nan 8.190 nan 0.000 0.462 147 F N 2.611 122.565 119.950 0.006 0.000 2.202 147 F HA 0.068 4.594 4.527 -0.001 0.000 0.301 147 F C -0.187 175.553 175.800 -0.100 0.000 1.082 147 F CA 1.777 59.755 58.000 -0.037 0.000 1.313 147 F CB -1.217 37.690 39.000 -0.154 0.000 1.024 147 F HN 0.277 nan 8.300 nan 0.000 0.495 148 P HA -0.188 nan 4.420 nan 0.000 0.218 148 P C 0.982 178.247 177.300 -0.059 0.000 1.146 148 P CA 2.024 65.103 63.100 -0.035 0.000 0.813 148 P CB -0.190 31.493 31.700 -0.028 0.000 0.778 149 A N -1.938 120.820 122.820 -0.104 0.000 2.267 149 A HA 0.102 4.421 4.320 -0.001 0.000 0.213 149 A C 1.936 179.495 177.584 -0.041 0.000 1.192 149 A CA 0.176 52.182 52.037 -0.051 0.000 0.851 149 A CB -0.954 17.968 19.000 -0.130 0.000 0.881 149 A HN 0.091 nan 8.150 nan 0.000 0.494 150 I N 0.196 120.630 120.570 -0.226 0.000 2.277 150 I HA -0.090 4.079 4.170 -0.001 0.000 0.243 150 I C -0.674 175.273 176.117 -0.284 0.000 1.094 150 I CA 0.921 62.050 61.300 -0.286 0.000 1.393 150 I CB -1.059 36.583 38.000 -0.597 0.000 1.078 150 I HN 0.144 nan 8.210 nan 0.000 0.417 151 P HA -0.229 nan 4.420 nan 0.000 0.216 151 P C 1.545 178.778 177.300 -0.111 0.000 1.150 151 P CA 1.513 64.469 63.100 -0.240 0.000 0.843 151 P CB -0.141 31.414 31.700 -0.242 0.000 0.787 152 Y N -0.375 119.836 120.300 -0.148 0.000 2.200 152 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 152 Y C 2.499 178.376 175.900 -0.038 0.000 1.137 152 Y CA 0.879 58.936 58.100 -0.071 0.000 1.163 152 Y CB -1.194 37.258 38.460 -0.014 0.000 0.988 152 Y HN 0.001 nan 8.280 nan 0.000 0.518 153 C N 0.241 119.489 119.300 -0.086 0.000 2.413 153 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 153 C C 2.704 177.601 174.990 -0.155 0.000 1.248 153 C CA 1.476 60.419 59.018 -0.125 0.000 1.742 153 C CB -1.546 26.201 27.740 0.012 0.000 2.017 153 C HN 0.629 nan 8.230 nan 0.000 0.481 154 I N 0.899 121.390 120.570 -0.131 0.000 2.252 154 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 154 I C 2.176 178.232 176.117 -0.103 0.000 1.102 154 I CA 1.738 62.975 61.300 -0.106 0.000 1.385 154 I CB -0.632 37.313 38.000 -0.092 0.000 1.064 154 I HN 0.336 nan 8.210 nan 0.000 0.414 155 D N 1.250 121.573 120.400 -0.129 0.000 2.116 155 D HA -0.105 4.534 4.640 -0.001 0.000 0.193 155 D C 1.321 177.525 176.300 -0.159 0.000 0.998 155 D CA 1.025 54.967 54.000 -0.096 0.000 0.836 155 D CB -0.417 40.338 40.800 -0.074 0.000 0.951 155 D HN 0.194 nan 8.370 nan 0.000 0.449 159 G N 1.303 110.104 108.800 0.002 0.000 2.606 159 G HA2 0.563 4.522 3.960 -0.001 0.000 0.262 159 G HA3 0.563 4.522 3.960 -0.001 0.000 0.262 159 G C -2.489 172.440 174.900 0.048 0.000 1.394 159 G CA -1.091 44.020 45.100 0.018 0.000 1.044 159 G HN -0.160 nan 8.290 nan 0.000 0.553 160 P HA 0.082 nan 4.420 nan 0.000 0.267 160 P C -1.218 176.151 177.300 0.114 0.000 1.200 160 P CA 0.099 63.257 63.100 0.096 0.000 0.772 160 P CB 0.316 32.072 31.700 0.093 0.000 0.855 161 Y N 3.297 123.619 120.300 0.037 0.000 2.556 161 Y HA 0.280 4.829 4.550 -0.002 0.000 0.352 161 Y C -0.502 175.432 175.900 0.057 0.000 1.006 161 Y CA -0.499 57.624 58.100 0.039 0.000 1.277 161 Y CB -0.070 38.411 38.460 0.035 0.000 1.136 161 Y HN 0.155 nan 8.280 nan 0.000 0.523 162 L N 5.916 127.021 121.223 -0.197 0.000 2.349 162 L HA 0.284 4.624 4.340 -0.001 0.000 0.275 162 L C -0.327 176.461 176.870 -0.136 0.000 1.115 162 L CA -0.078 54.711 54.840 -0.085 0.000 0.820 162 L CB 1.146 43.170 42.059 -0.057 0.000 1.135 162 L HN 0.593 nan 8.230 nan 0.000 0.445 163 E N 1.892 122.113 120.200 0.036 0.000 2.222 163 E HA 0.523 4.873 4.350 -0.001 0.000 0.267 163 E C -1.262 175.391 176.600 0.088 0.000 0.884 163 E CA -0.627 55.816 56.400 0.071 0.000 0.764 163 E CB 1.773 31.564 29.700 0.152 0.000 1.169 163 E HN 0.493 nan 8.360 nan 0.000 0.413 164 C N 1.518 120.863 119.300 0.075 0.000 2.562 164 C HA 0.347 4.806 4.460 -0.001 0.000 0.332 164 C C 0.318 175.350 174.990 0.070 0.000 1.201 164 C CA -0.848 58.218 59.018 0.080 0.000 1.803 164 C CB 0.917 28.698 27.740 0.067 0.000 2.328 164 C HN 0.825 nan 8.230 nan 0.000 0.500 165 N N 0.925 119.668 118.700 0.073 0.000 2.402 165 N HA 0.038 4.777 4.740 -0.001 0.000 0.259 165 N C 0.651 176.190 175.510 0.049 0.000 1.167 165 N CA 0.066 53.154 53.050 0.063 0.000 0.949 165 N CB 0.424 38.954 38.487 0.071 0.000 1.212 165 N HN 0.687 nan 8.380 nan 0.000 0.493 166 E N 2.664 122.888 120.200 0.039 0.000 2.478 166 E HA -0.047 4.303 4.350 -0.001 0.000 0.198 166 E C 1.496 178.113 176.600 0.028 0.000 1.046 166 E CA 0.281 56.698 56.400 0.028 0.000 0.870 166 E CB 0.148 29.864 29.700 0.026 0.000 0.818 166 E HN 0.765 nan 8.360 nan 0.000 0.527 167 A N -0.257 122.584 122.820 0.034 0.000 2.168 167 A HA -0.029 4.291 4.320 -0.001 0.000 0.215 167 A C 1.877 179.485 177.584 0.041 0.000 1.152 167 A CA 0.711 52.769 52.037 0.034 0.000 0.716 167 A CB 0.317 19.337 19.000 0.034 0.000 0.794 167 A HN 0.180 nan 8.150 nan 0.000 0.465 168 V N -1.917 118.028 119.914 0.051 0.000 3.090 168 V HA 0.413 4.532 4.120 -0.001 0.000 0.237 168 V C 0.356 176.478 176.094 0.047 0.000 1.209 168 V CA 0.864 63.209 62.300 0.076 0.000 1.209 168 V CB 0.413 32.313 31.823 0.128 0.000 0.971 168 V HN 0.436 nan 8.190 nan 0.000 0.477 169 I N 0.316 120.882 120.570 -0.007 0.000 2.722 169 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 169 I C -1.432 174.659 176.117 -0.045 0.000 1.267 169 I CA -0.395 60.847 61.300 -0.096 0.000 1.036 169 I CB 2.074 39.831 38.000 -0.405 0.000 1.281 169 I HN -0.024 nan 8.210 nan 0.000 0.423 170 K N 7.827 128.214 120.400 -0.022 0.000 2.389 170 K HA 0.482 4.801 4.320 -0.001 0.000 0.261 170 K C -2.591 174.023 176.600 0.024 0.000 1.014 170 K CA -1.640 54.653 56.287 0.010 0.000 0.920 170 K CB 1.010 33.527 32.500 0.029 0.000 1.149 170 K HN 0.238 nan 8.250 nan 0.000 0.444 171 P HA 0.029 nan 4.420 nan 0.000 0.271 171 P C -0.989 176.333 177.300 0.037 0.000 1.216 171 P CA -0.207 62.898 63.100 0.009 0.000 0.776 171 P CB 0.320 31.998 31.700 -0.037 0.000 0.881 172 F N 3.862 123.754 119.950 -0.097 0.000 2.415 172 F HA 0.438 4.963 4.527 -0.003 0.000 0.348 172 F C 0.342 176.024 175.800 -0.195 0.000 1.119 172 F CA -0.472 57.452 58.000 -0.127 0.000 1.069 172 F CB 0.973 39.895 39.000 -0.130 0.000 1.124 172 F HN 0.128 nan 8.300 nan 0.000 0.472 173 R N 7.022 127.123 120.500 -0.666 0.000 2.467 173 R HA 0.345 4.685 4.340 -0.001 0.000 0.299 173 R C -2.297 173.530 176.300 -0.789 0.000 1.120 173 R CA -1.642 54.088 56.100 -0.616 0.000 0.940 173 R CB 1.075 31.247 30.300 -0.214 0.000 1.161 173 R HN 0.505 nan 8.270 nan 0.000 0.506 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.802 63.100 -0.497 0.000 0.800 174 P CB 0.000 31.555 31.700 -0.241 0.000 0.726