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 2xqc_1_A DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIESQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.553 176.600 -0.078 0.000 1.382 9 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 9 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 10 M N 2.569 122.122 119.600 -0.078 0.000 2.235 10 M HA 0.272 4.758 4.480 0.010 0.000 0.351 10 M C -0.480 175.703 176.300 -0.194 0.000 1.178 10 M CA 0.235 55.463 55.300 -0.121 0.000 1.143 10 M CB 0.961 33.520 32.600 -0.068 0.000 1.530 10 M HN -0.141 nan 8.290 nan 0.000 0.461 11 K N 3.230 123.399 120.400 -0.386 0.000 2.126 11 K HA 0.396 4.721 4.320 0.010 0.000 0.257 11 K C -0.875 175.480 176.600 -0.409 0.000 1.007 11 K CA -0.409 55.573 56.287 -0.507 0.000 0.928 11 K CB 0.800 32.730 32.500 -0.950 0.000 1.013 11 K HN 0.509 nan 8.250 nan 0.000 0.473 12 K N 0.201 120.504 120.400 -0.161 0.000 2.427 12 K HA 0.466 4.792 4.320 0.010 0.000 0.252 12 K C -0.562 176.128 176.600 0.151 0.000 0.931 12 K CA -0.743 55.557 56.287 0.022 0.000 0.793 12 K CB 2.231 34.719 32.500 -0.020 0.000 1.211 12 K HN 0.758 nan 8.250 nan 0.000 0.426 13 G N 0.463 109.325 108.800 0.105 0.000 2.818 13 G HA2 0.244 4.210 3.960 0.010 0.000 0.286 13 G HA3 0.244 4.210 3.960 0.010 0.000 0.286 13 G C 0.111 174.705 174.900 -0.510 0.000 1.364 13 G CA -0.565 44.468 45.100 -0.111 0.000 0.938 13 G HN 0.518 nan 8.290 nan 0.000 0.490 14 R N -0.481 119.720 120.500 -0.498 0.000 2.096 14 R HA -0.022 4.324 4.340 0.010 0.000 0.240 14 R C 1.877 177.903 176.300 -0.456 0.000 1.139 14 R CA 2.536 58.419 56.100 -0.362 0.000 0.952 14 R CB -0.663 29.527 30.300 -0.183 0.000 0.854 14 R HN 0.589 nan 8.270 nan 0.000 0.436 15 G N -1.918 106.381 108.800 -0.835 0.000 3.774 15 G HA2 0.280 4.245 3.960 0.010 0.000 0.287 15 G HA3 0.280 4.245 3.960 0.010 0.000 0.287 15 G C -0.983 173.812 174.900 -0.176 0.000 1.030 15 G CA 0.029 44.927 45.100 -0.336 0.000 0.824 15 G HN 0.369 nan 8.290 nan 0.000 0.518 16 Y N -3.446 116.906 120.300 0.087 0.000 2.702 16 Y HA 0.668 5.223 4.550 0.009 0.000 0.336 16 Y C -1.255 174.768 175.900 0.206 0.000 1.203 16 Y CA -1.679 56.495 58.100 0.124 0.000 1.072 16 Y CB 1.002 39.523 38.460 0.102 0.000 1.327 16 Y HN -0.103 nan 8.280 nan 0.000 0.456 17 V N 2.510 122.652 119.914 0.381 0.000 2.656 17 V HA 0.718 4.843 4.120 0.010 0.000 0.307 17 V C -1.252 175.053 176.094 0.352 0.000 1.051 17 V CA -0.795 61.661 62.300 0.261 0.000 0.893 17 V CB 1.554 33.444 31.823 0.112 0.000 0.999 17 V HN 0.884 nan 8.190 nan 0.000 0.426 18 Y N 2.504 122.871 120.300 0.111 0.000 2.689 18 Y HA 0.842 5.398 4.550 0.009 0.000 0.333 18 Y C -0.989 174.932 175.900 0.036 0.000 1.208 18 Y CA -1.300 56.844 58.100 0.073 0.000 1.055 18 Y CB 1.934 40.440 38.460 0.077 0.000 1.304 18 Y HN 0.461 nan 8.280 nan 0.000 0.455 19 Q N 2.001 121.875 119.800 0.123 0.000 2.759 19 Q HA 0.508 4.854 4.340 0.010 0.000 0.225 19 Q C -2.602 173.431 176.000 0.055 0.000 0.823 19 Q CA -0.246 55.570 55.803 0.022 0.000 0.828 19 Q CB 1.113 29.832 28.738 -0.031 0.000 1.425 19 Q HN 0.828 nan 8.270 nan 0.000 0.449 20 L N 2.770 124.043 121.223 0.083 0.000 2.343 20 L HA 0.648 4.994 4.340 0.010 0.000 0.278 20 L C -0.258 176.473 176.870 -0.232 0.000 0.996 20 L CA -0.518 54.258 54.840 -0.107 0.000 0.831 20 L CB 1.920 43.947 42.059 -0.054 0.000 1.232 20 L HN 0.494 nan 8.230 nan 0.000 0.413 21 E N 2.863 122.856 120.200 -0.345 0.000 2.222 21 E HA 0.544 4.900 4.350 0.010 0.000 0.267 21 E C -1.710 174.676 176.600 -0.357 0.000 0.884 21 E CA -0.750 55.497 56.400 -0.255 0.000 0.764 21 E CB 2.670 32.315 29.700 -0.092 0.000 1.169 21 E HN 0.331 nan 8.360 nan 0.000 0.413 22 Y N -0.023 120.316 120.300 0.064 0.000 2.462 22 Y HA 0.297 4.853 4.550 0.009 0.000 0.346 22 Y C -0.483 175.486 175.900 0.115 0.000 0.976 22 Y CA -1.013 57.160 58.100 0.123 0.000 1.044 22 Y CB 1.830 40.401 38.460 0.185 0.000 1.230 22 Y HN 0.570 nan 8.280 nan 0.000 0.455 23 H N 2.883 122.111 119.070 0.264 0.000 2.581 23 H HA 0.527 5.089 4.556 0.010 0.000 0.308 23 H C -1.630 173.828 175.328 0.217 0.000 1.040 23 H CA -0.739 55.424 56.048 0.192 0.000 1.231 23 H CB 0.912 30.764 29.762 0.151 0.000 1.396 23 H HN 0.575 nan 8.280 nan 0.000 0.467 24 L N 6.576 127.805 121.223 0.010 0.000 2.317 24 L HA 0.577 4.923 4.340 0.010 0.000 0.281 24 L C -1.476 175.422 176.870 0.047 0.000 1.024 24 L CA -0.383 54.548 54.840 0.152 0.000 0.810 24 L CB 0.841 43.028 42.059 0.213 0.000 1.240 24 L HN 0.696 nan 8.230 nan 0.000 0.427 25 I N 4.403 125.054 120.570 0.135 0.000 2.619 25 I HA 0.525 4.701 4.170 0.010 0.000 0.292 25 I C -1.472 174.701 176.117 0.093 0.000 1.100 25 I CA -0.431 60.820 61.300 -0.082 0.000 1.043 25 I CB 1.806 39.733 38.000 -0.121 0.000 1.239 25 I HN 0.830 nan 8.210 nan 0.000 0.420 26 W N 4.851 126.064 121.300 -0.145 0.000 3.075 26 W HA 0.811 5.476 4.660 0.008 0.000 0.334 26 W C -1.839 174.629 176.519 -0.084 0.000 1.243 26 W CA -0.796 56.470 57.345 -0.131 0.000 1.170 26 W CB 0.486 29.803 29.460 -0.237 0.000 1.452 26 W HN 0.381 nan 8.180 nan 0.000 0.572 27 C N 1.140 120.572 119.300 0.221 0.000 2.595 27 C HA 0.738 5.203 4.460 0.010 0.000 0.338 27 C C 0.494 175.759 174.990 0.458 0.000 1.219 27 C CA -0.713 58.437 59.018 0.219 0.000 1.811 27 C CB 1.508 29.324 27.740 0.126 0.000 2.313 27 C HN 0.536 nan 8.230 nan 0.000 0.499 28 V N 2.184 122.328 119.914 0.384 0.000 2.715 28 V HA 0.150 4.276 4.120 0.010 0.000 0.299 28 V C 0.374 176.521 176.094 0.088 0.000 1.054 28 V CA -0.054 62.441 62.300 0.326 0.000 1.077 28 V CB 0.789 32.720 31.823 0.180 0.000 0.972 28 V HN 0.825 nan 8.190 nan 0.000 0.484 29 K N 3.633 123.987 120.400 -0.077 0.000 2.489 29 K HA 0.022 4.348 4.320 0.010 0.000 0.278 29 K C -0.008 176.262 176.600 -0.551 0.000 1.000 29 K CA 0.592 56.639 56.287 -0.401 0.000 1.012 29 K CB -0.591 31.570 32.500 -0.566 0.000 0.903 29 K HN 0.610 nan 8.250 nan 0.000 0.485 30 Y N 1.211 121.385 120.300 -0.209 0.000 4.881 30 Y HA -0.395 4.160 4.550 0.009 0.000 0.241 30 Y C 0.711 176.523 175.900 -0.146 0.000 0.985 30 Y CA 0.822 58.762 58.100 -0.267 0.000 1.976 30 Y CB -1.519 36.576 38.460 -0.609 0.000 1.528 30 Y HN 0.853 nan 8.280 nan 0.000 0.581 31 R N 0.566 121.069 120.500 0.005 0.000 3.627 31 R HA -0.215 4.130 4.340 0.010 0.000 0.281 31 R C -0.394 176.024 176.300 0.196 0.000 1.140 31 R CA 0.882 57.040 56.100 0.097 0.000 0.761 31 R CB -1.708 28.650 30.300 0.097 0.000 1.181 31 R HN 0.713 nan 8.270 nan 0.000 0.472 32 H N 0.391 119.531 119.070 0.116 0.000 2.815 32 H HA 0.028 4.590 4.556 0.010 0.000 0.350 32 H C 0.467 175.839 175.328 0.073 0.000 1.080 32 H CA -0.486 55.618 56.048 0.093 0.000 1.433 32 H CB 0.747 30.564 29.762 0.091 0.000 1.432 32 H HN 0.145 nan 8.280 nan 0.000 0.592 33 Q N 3.585 123.492 119.800 0.178 0.000 3.170 33 Q HA 0.027 4.373 4.340 0.010 0.000 0.346 33 Q C 1.165 177.208 176.000 0.071 0.000 1.333 33 Q CA -0.038 55.829 55.803 0.106 0.000 0.958 33 Q CB -0.058 28.724 28.738 0.073 0.000 1.600 33 Q HN 0.565 nan 8.270 nan 0.000 0.482 34 V N -3.285 116.677 119.914 0.080 0.000 3.506 34 V HA 0.061 4.187 4.120 0.010 0.000 0.263 34 V C 0.810 176.895 176.094 -0.015 0.000 1.203 34 V CA 0.122 62.439 62.300 0.029 0.000 1.133 34 V CB -0.077 31.761 31.823 0.025 0.000 0.802 34 V HN 0.173 nan 8.190 nan 0.000 0.459 35 L N 3.997 125.218 121.223 -0.002 0.000 2.391 35 L HA 0.456 4.802 4.340 0.010 0.000 0.249 35 L C 0.001 176.845 176.870 -0.044 0.000 1.308 35 L CA -0.018 54.805 54.840 -0.029 0.000 1.209 35 L CB -0.407 41.657 42.059 0.010 0.000 1.401 35 L HN 0.462 nan 8.230 nan 0.000 0.416 36 V N -1.618 118.261 119.914 -0.059 0.000 3.130 36 V HA 1.027 5.153 4.120 0.010 0.000 0.310 36 V C 0.748 176.801 176.094 -0.068 0.000 1.158 36 V CA -0.275 61.994 62.300 -0.051 0.000 1.029 36 V CB 1.114 32.921 31.823 -0.028 0.000 1.057 36 V HN 0.608 nan 8.190 nan 0.000 0.436 37 G N 1.237 110.006 108.800 -0.051 0.000 2.634 37 G HA2 -0.408 3.557 3.960 0.010 0.000 0.309 37 G HA3 -0.408 3.557 3.960 0.010 0.000 0.309 37 G C 0.916 175.771 174.900 -0.074 0.000 1.265 37 G CA 1.541 46.612 45.100 -0.048 0.000 0.998 37 G HN 1.581 nan 8.290 nan 0.000 0.551 38 E N -0.382 119.775 120.200 -0.071 0.000 2.118 38 E HA -0.066 4.290 4.350 0.010 0.000 0.195 38 E C 2.727 179.143 176.600 -0.307 0.000 0.992 38 E CA 1.961 58.307 56.400 -0.091 0.000 0.804 38 E CB -0.208 29.494 29.700 0.005 0.000 0.741 38 E HN 0.394 nan 8.360 nan 0.000 0.458 39 V N 1.030 120.701 119.914 -0.405 0.000 2.343 39 V HA -0.258 3.868 4.120 0.010 0.000 0.247 39 V C 2.430 178.290 176.094 -0.390 0.000 1.051 39 V CA 1.789 63.692 62.300 -0.662 0.000 1.036 39 V CB -0.701 30.877 31.823 -0.409 0.000 0.654 39 V HN 0.486 nan 8.190 nan 0.000 0.451 40 A N -0.157 122.541 122.820 -0.204 0.000 1.877 40 A HA -0.240 4.086 4.320 0.010 0.000 0.216 40 A C 2.006 179.538 177.584 -0.087 0.000 1.186 40 A CA 1.977 53.947 52.037 -0.112 0.000 0.620 40 A CB -0.615 18.338 19.000 -0.077 0.000 0.822 40 A HN 0.539 nan 8.150 nan 0.000 0.443 41 D N -0.303 120.045 120.400 -0.086 0.000 2.144 41 D HA -0.081 4.564 4.640 0.010 0.000 0.199 41 D C 2.057 178.353 176.300 -0.006 0.000 0.984 41 D CA 1.431 55.411 54.000 -0.034 0.000 0.834 41 D CB -0.690 40.102 40.800 -0.014 0.000 0.955 41 D HN 0.448 nan 8.370 nan 0.000 0.465 42 G N 0.996 109.770 108.800 -0.043 0.000 2.422 42 G HA2 -0.213 3.753 3.960 0.010 0.000 0.218 42 G HA3 -0.213 3.753 3.960 0.010 0.000 0.218 42 G C 1.626 176.590 174.900 0.106 0.000 1.146 42 G CA 0.477 45.638 45.100 0.103 0.000 0.769 42 G HN 0.244 nan 8.290 nan 0.000 0.547 43 L N 0.631 121.867 121.223 0.023 0.000 2.046 43 L HA 0.080 4.425 4.340 0.010 0.000 0.208 43 L C 2.699 179.625 176.870 0.094 0.000 1.077 43 L CA 1.916 56.814 54.840 0.096 0.000 0.747 43 L CB -0.453 41.667 42.059 0.102 0.000 0.896 43 L HN 0.150 nan 8.230 nan 0.000 0.432 44 K N -0.513 119.916 120.400 0.049 0.000 2.057 44 K HA -0.234 4.092 4.320 0.010 0.000 0.207 44 K C 1.880 178.511 176.600 0.052 0.000 1.049 44 K CA 1.803 58.113 56.287 0.038 0.000 0.931 44 K CB -0.404 32.103 32.500 0.012 0.000 0.714 44 K HN 0.466 nan 8.250 nan 0.000 0.440 45 D N 0.905 121.342 120.400 0.062 0.000 2.117 45 D HA -0.123 4.523 4.640 0.010 0.000 0.198 45 D C 1.800 178.146 176.300 0.076 0.000 0.982 45 D CA 0.963 55.002 54.000 0.065 0.000 0.828 45 D CB 0.030 40.873 40.800 0.072 0.000 0.967 45 D HN 0.098 nan 8.370 nan 0.000 0.464 46 I N 0.077 120.709 120.570 0.103 0.000 2.208 46 I HA -0.244 3.932 4.170 0.010 0.000 0.245 46 I C 2.242 178.420 176.117 0.101 0.000 1.097 46 I CA 0.760 62.126 61.300 0.111 0.000 1.363 46 I CB -0.137 37.953 38.000 0.149 0.000 1.051 46 I HN 0.181 nan 8.210 nan 0.000 0.413 47 L N -0.057 121.232 121.223 0.111 0.000 2.093 47 L HA -0.190 4.156 4.340 0.010 0.000 0.208 47 L C 2.727 179.634 176.870 0.061 0.000 1.085 47 L CA 1.119 56.021 54.840 0.103 0.000 0.755 47 L CB -0.560 41.575 42.059 0.126 0.000 0.904 47 L HN 0.215 nan 8.230 nan 0.000 0.435 48 R N 0.321 120.851 120.500 0.050 0.000 2.073 48 R HA -0.180 4.166 4.340 0.010 0.000 0.234 48 R C 1.864 178.183 176.300 0.030 0.000 1.134 48 R CA 1.902 58.021 56.100 0.031 0.000 0.952 48 R CB -0.115 30.202 30.300 0.028 0.000 0.850 48 R HN 0.291 nan 8.270 nan 0.000 0.433 49 D N 0.538 120.962 120.400 0.040 0.000 2.104 49 D HA -0.173 4.473 4.640 0.010 0.000 0.194 49 D C 1.943 178.261 176.300 0.031 0.000 0.994 49 D CA 1.491 55.512 54.000 0.035 0.000 0.830 49 D CB -0.224 40.601 40.800 0.043 0.000 0.959 49 D HN 0.331 nan 8.370 nan 0.000 0.452 50 I N 1.080 121.673 120.570 0.037 0.000 2.226 50 I HA -0.256 3.920 4.170 0.010 0.000 0.245 50 I C 2.470 178.595 176.117 0.015 0.000 1.100 50 I CA 1.087 62.404 61.300 0.028 0.000 1.374 50 I CB -0.245 37.775 38.000 0.033 0.000 1.057 50 I HN -0.071 nan 8.210 nan 0.000 0.413 51 A N 0.742 123.569 122.820 0.012 0.000 1.902 51 A HA -0.145 4.181 4.320 0.010 0.000 0.217 51 A C 2.543 180.126 177.584 -0.003 0.000 1.181 51 A CA 1.844 53.877 52.037 -0.006 0.000 0.623 51 A CB -0.813 18.179 19.000 -0.013 0.000 0.818 51 A HN 0.430 nan 8.150 nan 0.000 0.443 52 A N -0.837 121.986 122.820 0.006 0.000 1.930 52 A HA -0.206 4.120 4.320 0.010 0.000 0.217 52 A C 2.208 179.798 177.584 0.010 0.000 1.175 52 A CA 1.717 53.759 52.037 0.008 0.000 0.627 52 A CB -0.565 18.442 19.000 0.012 0.000 0.815 52 A HN 0.660 nan 8.150 nan 0.000 0.443 53 Q N -0.157 119.650 119.800 0.012 0.000 2.124 53 Q HA -0.145 4.200 4.340 0.010 0.000 0.202 53 Q C 0.911 176.917 176.000 0.011 0.000 0.977 53 Q CA 1.509 57.319 55.803 0.012 0.000 0.850 53 Q CB -0.173 28.574 28.738 0.014 0.000 0.901 53 Q HN 0.689 nan 8.270 nan 0.000 0.429 54 N N -0.570 118.135 118.700 0.008 0.000 2.322 54 N HA 0.047 4.793 4.740 0.010 0.000 0.194 54 N C 0.295 175.809 175.510 0.008 0.000 1.126 54 N CA 0.751 53.806 53.050 0.008 0.000 0.845 54 N CB 0.847 39.339 38.487 0.009 0.000 0.976 54 N HN 0.414 nan 8.380 nan 0.000 0.475 55 G N 1.455 110.259 108.800 0.006 0.000 2.249 55 G HA2 -0.271 3.694 3.960 0.010 0.000 0.273 55 G HA3 -0.271 3.694 3.960 0.010 0.000 0.273 55 G C -0.151 174.748 174.900 -0.002 0.000 1.036 55 G CA 0.085 45.190 45.100 0.009 0.000 0.824 55 G HN 0.272 nan 8.290 nan 0.000 0.504 56 L N 0.070 121.279 121.223 -0.023 0.000 2.282 56 L HA 0.450 4.796 4.340 0.010 0.000 0.288 56 L C 0.679 177.517 176.870 -0.054 0.000 1.033 56 L CA -0.674 54.128 54.840 -0.064 0.000 0.807 56 L CB 1.639 43.629 42.059 -0.114 0.000 1.209 56 L HN 0.321 nan 8.230 nan 0.000 0.423 57 E N 3.046 123.217 120.200 -0.048 0.000 2.223 57 E HA 0.248 4.604 4.350 0.010 0.000 0.282 57 E C -1.194 175.375 176.600 -0.052 0.000 1.046 57 E CA -0.588 55.792 56.400 -0.032 0.000 0.857 57 E CB 1.228 30.923 29.700 -0.008 0.000 1.055 57 E HN 0.292 nan 8.360 nan 0.000 0.409 58 V N 7.507 127.397 119.914 -0.041 0.000 2.364 58 V HA 0.055 4.180 4.120 0.010 0.000 0.272 58 V C 1.221 177.296 176.094 -0.031 0.000 1.036 58 V CA -0.476 61.797 62.300 -0.044 0.000 0.880 58 V CB 0.910 32.712 31.823 -0.033 0.000 0.991 58 V HN 0.799 nan 8.190 nan 0.000 0.460 59 I N 3.535 124.086 120.570 -0.031 0.000 2.206 59 I HA 0.021 4.197 4.170 0.010 0.000 0.239 59 I C 1.241 177.346 176.117 -0.019 0.000 1.078 59 I CA 1.439 62.727 61.300 -0.020 0.000 1.367 59 I CB -0.603 37.389 38.000 -0.013 0.000 1.078 59 I HN 0.769 nan 8.210 nan 0.000 0.413 60 T N -1.079 113.460 114.554 -0.024 0.000 2.896 60 T HA 0.661 5.016 4.350 0.010 0.000 0.297 60 T C -0.643 174.033 174.700 -0.039 0.000 1.108 60 T CA -0.699 61.387 62.100 -0.024 0.000 1.004 60 T CB 2.964 71.825 68.868 -0.012 0.000 1.159 60 T HN 0.117 nan 8.240 nan 0.000 0.499 61 M N 1.310 120.887 119.600 -0.038 0.000 2.324 61 M HA 0.559 5.045 4.480 0.010 0.000 0.288 61 M C -2.023 174.246 176.300 -0.051 0.000 1.097 61 M CA -0.303 54.967 55.300 -0.051 0.000 0.928 61 M CB 2.124 34.700 32.600 -0.040 0.000 1.648 61 M HN 0.837 nan 8.290 nan 0.000 0.460 62 E N 3.367 123.532 120.200 -0.058 0.000 2.256 62 E HA 0.536 4.891 4.350 0.010 0.000 0.268 62 E C -1.655 174.881 176.600 -0.107 0.000 0.877 62 E CA -0.776 55.586 56.400 -0.065 0.000 0.757 62 E CB 3.097 32.761 29.700 -0.059 0.000 1.183 62 E HN 0.546 nan 8.360 nan 0.000 0.418 63 V N 4.921 124.764 119.914 -0.118 0.000 2.357 63 V HA 0.348 4.474 4.120 0.010 0.000 0.284 63 V C -0.072 175.921 176.094 -0.169 0.000 1.018 63 V CA -0.571 61.634 62.300 -0.158 0.000 0.841 63 V CB 1.186 32.950 31.823 -0.098 0.000 0.991 63 V HN 0.643 nan 8.190 nan 0.000 0.437 64 M N 5.704 125.136 119.600 -0.280 0.000 2.706 64 M HA 0.484 4.969 4.480 0.010 0.000 0.304 64 M C -1.653 174.557 176.300 -0.151 0.000 1.217 64 M CA -2.735 52.410 55.300 -0.260 0.000 0.922 64 M CB 0.733 33.032 32.600 -0.502 0.000 1.637 64 M HN 0.132 nan 8.290 nan 0.000 0.492 65 P HA -0.165 nan 4.420 nan 0.000 0.217 65 P C 0.183 177.516 177.300 0.054 0.000 1.148 65 P CA 1.584 64.688 63.100 0.005 0.000 0.828 65 P CB 0.116 31.832 31.700 0.027 0.000 0.783 66 D N -3.664 116.798 120.400 0.104 0.000 2.500 66 D HA 0.013 4.659 4.640 0.010 0.000 0.217 66 D C 0.438 176.867 176.300 0.215 0.000 1.159 66 D CA -0.133 53.970 54.000 0.171 0.000 0.828 66 D CB -0.527 40.382 40.800 0.182 0.000 1.039 66 D HN 0.299 nan 8.370 nan 0.000 0.512 67 H N -2.000 117.047 119.070 -0.038 0.000 3.042 67 H HA 0.622 5.185 4.556 0.010 0.000 0.346 67 H C -1.875 173.247 175.328 -0.343 0.000 1.294 67 H CA -0.944 54.983 56.048 -0.201 0.000 1.141 67 H CB 0.947 30.587 29.762 -0.204 0.000 1.872 67 H HN -0.188 nan 8.280 nan 0.000 0.541 68 V N 2.036 121.536 119.914 -0.690 0.000 2.604 68 V HA 0.298 4.424 4.120 0.010 0.000 0.305 68 V C -0.307 175.314 176.094 -0.788 0.000 1.043 68 V CA -0.673 61.126 62.300 -0.835 0.000 0.888 68 V CB 1.756 32.717 31.823 -1.437 0.000 0.995 68 V HN 0.752 nan 8.190 nan 0.000 0.429 69 H N 4.831 123.653 119.070 -0.413 0.000 2.466 69 H HA 0.652 5.213 4.556 0.009 0.000 0.338 69 H C -1.092 174.030 175.328 -0.344 0.000 1.091 69 H CA -0.419 55.461 56.048 -0.280 0.000 1.207 69 H CB 2.240 31.969 29.762 -0.055 0.000 1.466 69 H HN 0.388 nan 8.280 nan 0.000 0.493 70 L N 4.171 125.213 121.223 -0.301 0.000 2.410 70 L HA 0.250 4.596 4.340 0.010 0.000 0.270 70 L C -0.859 175.829 176.870 -0.304 0.000 0.983 70 L CA -0.938 53.775 54.840 -0.212 0.000 0.822 70 L CB 2.589 44.600 42.059 -0.080 0.000 1.285 70 L HN 0.240 nan 8.230 nan 0.000 0.409 71 L N 4.807 125.920 121.223 -0.182 0.000 2.280 71 L HA 0.595 4.941 4.340 0.010 0.000 0.287 71 L C -1.014 175.823 176.870 -0.055 0.000 1.023 71 L CA 0.080 54.863 54.840 -0.094 0.000 0.819 71 L CB 1.090 43.157 42.059 0.013 0.000 1.212 71 L HN 0.423 nan 8.230 nan 0.000 0.420 72 L N 3.589 124.790 121.223 -0.037 0.000 2.334 72 L HA 0.624 4.969 4.340 0.010 0.000 0.273 72 L C -0.009 176.842 176.870 -0.032 0.000 1.013 72 L CA -0.608 54.188 54.840 -0.073 0.000 0.816 72 L CB 1.971 43.908 42.059 -0.204 0.000 1.278 72 L HN 0.613 nan 8.230 nan 0.000 0.431 73 S N 1.326 117.003 115.700 -0.038 0.000 2.449 73 S HA 0.844 5.320 4.470 0.010 0.000 0.310 73 S C -0.591 174.022 174.600 0.021 0.000 1.096 73 S CA -0.358 57.840 58.200 -0.003 0.000 1.095 73 S CB 1.251 64.456 63.200 0.007 0.000 1.007 73 S HN 0.713 nan 8.310 nan 0.000 0.474 74 A N 3.200 126.065 122.820 0.075 0.000 2.387 74 A HA 0.889 5.214 4.320 0.010 0.000 0.303 74 A C 0.274 177.918 177.584 0.100 0.000 1.145 74 A CA -0.666 51.429 52.037 0.097 0.000 0.801 74 A CB 1.130 20.263 19.000 0.222 0.000 1.342 74 A HN 0.940 nan 8.150 nan 0.000 0.440 75 T N -2.043 112.491 114.554 -0.034 0.000 2.912 75 T HA 0.543 4.899 4.350 0.010 0.000 0.280 75 T C -2.222 172.228 174.700 -0.418 0.000 0.989 75 T CA -1.568 60.290 62.100 -0.403 0.000 0.995 75 T CB 1.044 69.749 68.868 -0.272 0.000 1.077 75 T HN 0.210 nan 8.240 nan 0.000 0.531 76 P HA 0.018 nan 4.420 nan 0.000 0.222 76 P C 1.067 178.178 177.300 -0.315 0.000 1.147 76 P CA 0.741 63.549 63.100 -0.487 0.000 0.790 76 P CB 0.027 31.270 31.700 -0.763 0.000 0.780 77 Q N -1.182 118.430 119.800 -0.313 0.000 2.403 77 Q HA 0.049 4.395 4.340 0.010 0.000 0.203 77 Q C 0.403 176.364 176.000 -0.065 0.000 0.932 77 Q CA 0.543 56.246 55.803 -0.167 0.000 0.945 77 Q CB -0.290 28.366 28.738 -0.137 0.000 1.045 77 Q HN 0.405 nan 8.270 nan 0.000 0.511 78 Q N 0.473 120.265 119.800 -0.014 0.000 2.456 78 Q HA 0.516 4.862 4.340 0.010 0.000 0.234 78 Q C -0.871 175.211 176.000 0.136 0.000 1.061 78 Q CA -0.530 55.334 55.803 0.101 0.000 0.896 78 Q CB 1.176 30.007 28.738 0.154 0.000 1.233 78 Q HN 0.197 nan 8.270 nan 0.000 0.506 79 A N 2.470 125.281 122.820 -0.015 0.000 2.371 79 A HA 0.193 4.519 4.320 0.010 0.000 0.257 79 A C 0.959 178.229 177.584 -0.523 0.000 1.089 79 A CA -0.283 51.653 52.037 -0.169 0.000 0.794 79 A CB 0.299 19.210 19.000 -0.149 0.000 1.029 79 A HN 0.910 nan 8.150 nan 0.000 0.488 80 I N 2.041 122.160 120.570 -0.752 0.000 2.118 80 I HA -0.175 4.001 4.170 0.010 0.000 0.241 80 I C -0.599 174.858 176.117 -1.101 0.000 1.070 80 I CA 1.741 62.209 61.300 -1.387 0.000 1.327 80 I CB -1.051 36.478 38.000 -0.785 0.000 1.034 80 I HN 0.496 nan 8.210 nan 0.000 0.405 81 P HA -0.139 nan 4.420 nan 0.000 0.218 81 P C 0.926 177.985 177.300 -0.402 0.000 1.148 81 P CA 1.436 64.293 63.100 -0.406 0.000 0.822 81 P CB -0.068 31.516 31.700 -0.194 0.000 0.784 82 D N -0.728 119.458 120.400 -0.357 0.000 2.097 82 D HA -0.144 4.501 4.640 0.010 0.000 0.197 82 D C 1.827 178.021 176.300 -0.176 0.000 0.984 82 D CA 1.182 55.052 54.000 -0.217 0.000 0.826 82 D CB -0.899 39.822 40.800 -0.133 0.000 0.973 82 D HN 0.340 nan 8.370 nan 0.000 0.460 83 F N -0.073 119.756 119.950 -0.200 0.000 2.325 83 F HA 0.006 4.538 4.527 0.009 0.000 0.299 83 F C 2.031 177.659 175.800 -0.287 0.000 1.090 83 F CA 0.236 58.113 58.000 -0.204 0.000 1.392 83 F CB -0.616 38.285 39.000 -0.165 0.000 1.053 83 F HN -0.242 nan 8.300 nan 0.000 0.521 84 V N 1.282 120.975 119.914 -0.367 0.000 2.379 84 V HA -0.234 3.892 4.120 0.010 0.000 0.245 84 V C 2.685 178.522 176.094 -0.428 0.000 1.044 84 V CA 2.083 64.088 62.300 -0.491 0.000 1.036 84 V CB -0.695 30.531 31.823 -0.994 0.000 0.664 84 V HN 0.391 nan 8.190 nan 0.000 0.453 85 K N 0.438 120.641 120.400 -0.329 0.000 2.032 85 K HA -0.206 4.120 4.320 0.010 0.000 0.209 85 K C 2.214 178.712 176.600 -0.170 0.000 1.048 85 K CA 1.697 57.851 56.287 -0.222 0.000 0.927 85 K CB -0.343 32.065 32.500 -0.154 0.000 0.712 85 K HN 0.412 nan 8.250 nan 0.000 0.441 86 A N 1.294 124.038 122.820 -0.126 0.000 1.883 86 A HA -0.146 4.180 4.320 0.010 0.000 0.217 86 A C 2.160 179.687 177.584 -0.095 0.000 1.186 86 A CA 1.449 53.442 52.037 -0.074 0.000 0.624 86 A CB -0.614 18.368 19.000 -0.029 0.000 0.822 86 A HN 0.320 nan 8.150 nan 0.000 0.444 87 L N -1.032 120.097 121.223 -0.157 0.000 2.027 87 L HA -0.161 4.185 4.340 0.010 0.000 0.206 87 L C 2.652 179.307 176.870 -0.359 0.000 1.074 87 L CA 1.754 56.468 54.840 -0.210 0.000 0.745 87 L CB -0.376 41.545 42.059 -0.231 0.000 0.898 87 L HN 0.315 nan 8.230 nan 0.000 0.433 88 K N -0.241 119.789 120.400 -0.616 0.000 2.044 88 K HA -0.033 4.293 4.320 0.010 0.000 0.204 88 K C 2.158 178.730 176.600 -0.046 0.000 1.049 88 K CA 1.130 57.002 56.287 -0.693 0.000 0.945 88 K CB -0.480 31.423 32.500 -0.994 0.000 0.724 88 K HN 0.327 nan 8.250 nan 0.000 0.440 89 G N 1.194 109.950 108.800 -0.074 0.000 2.421 89 G HA2 -0.268 3.698 3.960 0.010 0.000 0.216 89 G HA3 -0.268 3.698 3.960 0.010 0.000 0.216 89 G C 1.624 176.565 174.900 0.069 0.000 1.171 89 G CA 1.029 46.146 45.100 0.028 0.000 0.775 89 G HN 0.352 nan 8.290 nan 0.000 0.543 90 A N 1.075 123.918 122.820 0.038 0.000 1.929 90 A HA 0.045 4.371 4.320 0.010 0.000 0.216 90 A C 2.725 180.376 177.584 0.111 0.000 1.176 90 A CA 2.338 54.411 52.037 0.060 0.000 0.628 90 A CB -0.614 18.407 19.000 0.034 0.000 0.816 90 A HN 0.704 nan 8.150 nan 0.000 0.444 91 S N 0.208 116.005 115.700 0.161 0.000 2.383 91 S HA 0.070 4.546 4.470 0.010 0.000 0.227 91 S C 2.083 176.828 174.600 0.241 0.000 1.026 91 S CA 1.196 59.544 58.200 0.248 0.000 0.981 91 S CB -0.605 62.816 63.200 0.367 0.000 0.818 91 S HN 0.818 nan 8.310 nan 0.000 0.472 92 A N 2.597 125.575 122.820 0.264 0.000 1.902 92 A HA -0.021 4.305 4.320 0.010 0.000 0.217 92 A C 2.275 179.927 177.584 0.112 0.000 1.181 92 A CA 1.759 53.793 52.037 -0.004 0.000 0.623 92 A CB -0.783 18.212 19.000 -0.008 0.000 0.818 92 A HN 0.543 nan 8.150 nan 0.000 0.443 93 R N 0.074 120.668 120.500 0.156 0.000 2.070 93 R HA -0.078 4.268 4.340 0.010 0.000 0.233 93 R C 2.254 178.641 176.300 0.145 0.000 1.137 93 R CA 2.057 58.254 56.100 0.162 0.000 0.945 93 R CB -0.531 29.831 30.300 0.103 0.000 0.845 93 R HN 0.513 nan 8.270 nan 0.000 0.430 94 R N -0.515 120.052 120.500 0.112 0.000 2.096 94 R HA -0.071 4.275 4.340 0.010 0.000 0.235 94 R C 2.252 178.613 176.300 0.102 0.000 1.127 94 R CA 1.584 57.741 56.100 0.095 0.000 0.968 94 R CB -0.294 30.061 30.300 0.092 0.000 0.861 94 R HN 0.294 nan 8.270 nan 0.000 0.440 95 M N -0.365 119.290 119.600 0.091 0.000 2.132 95 M HA -0.115 4.371 4.480 0.010 0.000 0.263 95 M C 2.058 178.399 176.300 0.069 0.000 1.065 95 M CA 1.592 56.945 55.300 0.088 0.000 1.122 95 M CB -0.752 31.789 32.600 -0.099 0.000 1.365 95 M HN 0.086 nan 8.290 nan 0.000 0.411 96 F N -0.298 119.679 119.950 0.046 0.000 2.216 96 F HA -0.173 4.360 4.527 0.009 0.000 0.300 96 F C 2.402 178.212 175.800 0.017 0.000 1.085 96 F CA 0.594 58.612 58.000 0.029 0.000 1.326 96 F CB -0.411 38.589 39.000 -0.001 0.000 1.027 96 F HN -0.120 nan 8.300 nan 0.000 0.497 97 V N -0.431 119.590 119.914 0.178 0.000 2.323 97 V HA -0.244 3.882 4.120 0.010 0.000 0.244 97 V C 2.407 178.481 176.094 -0.034 0.000 1.041 97 V CA 1.828 64.168 62.300 0.068 0.000 1.025 97 V CB -0.964 30.887 31.823 0.046 0.000 0.656 97 V HN 0.332 nan 8.190 nan 0.000 0.451 98 A N -1.725 121.023 122.820 -0.120 0.000 2.016 98 A HA 0.008 4.334 4.320 0.010 0.000 0.217 98 A C 0.915 178.042 177.584 -0.762 0.000 1.162 98 A CA 0.853 52.624 52.037 -0.443 0.000 0.662 98 A CB -0.213 18.450 19.000 -0.561 0.000 0.812 98 A HN 0.610 nan 8.150 nan 0.000 0.450 99 Y N -0.607 119.716 120.300 0.038 0.000 2.662 99 Y HA 0.283 4.836 4.550 0.005 0.000 0.358 99 Y C -1.840 174.105 175.900 0.076 0.000 1.041 99 Y CA -2.036 56.084 58.100 0.033 0.000 1.184 99 Y CB 1.058 39.514 38.460 -0.007 0.000 1.114 99 Y HN 0.180 nan 8.280 nan 0.000 0.650 100 P HA -0.234 nan 4.420 nan 0.000 0.225 100 P C 1.050 178.460 177.300 0.183 0.000 1.148 100 P CA 1.306 64.506 63.100 0.166 0.000 0.779 100 P CB 0.438 32.192 31.700 0.090 0.000 0.780 101 Q N 0.181 120.082 119.800 0.170 0.000 2.364 101 Q HA -0.090 4.256 4.340 0.010 0.000 0.207 101 Q C 2.065 178.172 176.000 0.178 0.000 0.970 101 Q CA 0.959 56.852 55.803 0.151 0.000 0.888 101 Q CB -1.278 27.536 28.738 0.127 0.000 0.951 101 Q HN 0.312 nan 8.270 nan 0.000 0.469 102 L N 0.618 121.967 121.223 0.210 0.000 2.265 102 L HA -0.116 4.230 4.340 0.010 0.000 0.215 102 L C 2.287 179.376 176.870 0.365 0.000 1.117 102 L CA 1.231 56.196 54.840 0.208 0.000 0.782 102 L CB -0.275 41.807 42.059 0.039 0.000 0.914 102 L HN 0.151 nan 8.230 nan 0.000 0.441 103 K N 0.167 120.795 120.400 0.380 0.000 2.362 103 K HA -0.160 4.166 4.320 0.010 0.000 0.200 103 K C 1.912 178.713 176.600 0.335 0.000 1.046 103 K CA 1.042 57.525 56.287 0.326 0.000 0.952 103 K CB 0.002 32.612 32.500 0.184 0.000 0.753 103 K HN 0.506 nan 8.250 nan 0.000 0.466 104 E N 1.053 121.418 120.200 0.276 0.000 2.150 104 E HA -0.191 4.165 4.350 0.010 0.000 0.193 104 E C 1.271 178.126 176.600 0.425 0.000 0.985 104 E CA 1.120 57.680 56.400 0.267 0.000 0.814 104 E CB 0.022 29.816 29.700 0.156 0.000 0.752 104 E HN 0.170 nan 8.360 nan 0.000 0.466 105 K N 0.000 120.630 120.400 0.383 0.000 2.360 105 K HA 0.295 4.621 4.320 0.010 0.000 0.196 105 K C 0.184 176.940 176.600 0.260 0.000 1.049 105 K CA -0.030 56.491 56.287 0.391 0.000 1.049 105 K CB 0.844 33.447 32.500 0.171 0.000 0.881 105 K HN 0.056 nan 8.250 nan 0.000 0.542 106 L N 1.346 122.724 121.223 0.259 0.000 2.470 106 L HA 0.272 4.617 4.340 0.010 0.000 0.253 106 L C -0.507 176.431 176.870 0.112 0.000 1.163 106 L CA -0.643 54.255 54.840 0.096 0.000 0.932 106 L CB 0.491 42.711 42.059 0.269 0.000 1.213 106 L HN 0.293 nan 8.230 nan 0.000 0.485 107 W N 0.268 121.637 121.300 0.116 0.000 3.220 107 W HA 0.414 5.079 4.660 0.008 0.000 0.328 107 W C 1.058 177.565 176.519 -0.020 0.000 1.205 107 W CA -0.215 57.134 57.345 0.007 0.000 1.773 107 W CB -0.091 29.378 29.460 0.015 0.000 1.086 107 W HN 0.311 nan 8.180 nan 0.000 0.622 108 G N 0.610 109.266 108.800 -0.240 0.000 3.233 108 G HA2 0.340 4.306 3.960 0.010 0.000 0.227 108 G HA3 0.340 4.306 3.960 0.010 0.000 0.227 108 G C 1.343 176.196 174.900 -0.079 0.000 1.175 108 G CA 0.090 45.128 45.100 -0.104 0.000 0.781 108 G HN 0.888 nan 8.290 nan 0.000 0.542 109 G N -0.177 108.528 108.800 -0.159 0.000 2.157 109 G HA2 -0.248 3.717 3.960 0.010 0.000 0.248 109 G HA3 -0.248 3.717 3.960 0.010 0.000 0.248 109 G C -0.048 174.801 174.900 -0.084 0.000 0.979 109 G CA -0.054 44.935 45.100 -0.186 0.000 0.650 109 G HN 0.487 nan 8.290 nan 0.000 0.529 110 N N -0.286 118.403 118.700 -0.018 0.000 2.352 110 N HA 0.503 5.248 4.740 0.010 0.000 0.291 110 N C 0.570 176.127 175.510 0.079 0.000 1.040 110 N CA -0.582 52.486 53.050 0.030 0.000 0.864 110 N CB 1.889 40.324 38.487 -0.086 0.000 1.440 110 N HN 0.118 nan 8.380 nan 0.000 0.483 111 L N 1.113 122.298 121.223 -0.064 0.000 2.298 111 L HA 0.419 4.765 4.340 0.010 0.000 0.209 111 L C -0.331 176.195 176.870 -0.573 0.000 1.084 111 L CA 0.863 55.369 54.840 -0.557 0.000 0.816 111 L CB 0.170 41.478 42.059 -1.251 0.000 0.967 111 L HN 0.487 nan 8.230 nan 0.000 0.460 112 W N 0.265 121.559 121.300 -0.010 0.000 2.627 112 W HA 0.358 5.024 4.660 0.009 0.000 0.339 112 W C 0.340 176.821 176.519 -0.062 0.000 1.058 112 W CA -1.071 56.277 57.345 0.005 0.000 1.223 112 W CB 0.370 29.825 29.460 -0.009 0.000 1.389 112 W HN -0.148 nan 8.180 nan 0.000 0.541 113 N N 3.738 122.603 118.700 0.275 0.000 2.458 113 N HA -0.012 4.734 4.740 0.010 0.000 0.258 113 N C -1.108 174.473 175.510 0.120 0.000 1.219 113 N CA -0.720 52.388 53.050 0.096 0.000 0.902 113 N CB 1.195 39.754 38.487 0.121 0.000 1.076 113 N HN 0.173 nan 8.380 nan 0.000 0.455 114 P HA -0.032 nan 4.420 nan 0.000 0.242 114 P C -0.063 177.268 177.300 0.053 0.000 1.197 114 P CA 0.386 63.512 63.100 0.043 0.000 0.765 114 P CB 0.064 31.767 31.700 0.005 0.000 0.936 115 S N 0.086 115.819 115.700 0.055 0.000 2.681 115 S HA 0.639 5.115 4.470 0.010 0.000 0.299 115 S C -0.562 174.116 174.600 0.131 0.000 1.113 115 S CA -0.676 57.534 58.200 0.017 0.000 1.013 115 S CB 0.975 64.149 63.200 -0.043 0.000 1.076 115 S HN 0.216 nan 8.310 nan 0.000 0.534 116 Y N -2.031 118.272 120.300 0.006 0.000 2.588 116 Y HA 0.779 5.335 4.550 0.010 0.000 0.343 116 Y C -0.776 175.146 175.900 0.037 0.000 1.065 116 Y CA -1.591 56.536 58.100 0.046 0.000 1.038 116 Y CB 0.692 39.158 38.460 0.010 0.000 1.297 116 Y HN 0.907 nan 8.280 nan 0.000 0.467 117 C N 3.950 123.400 119.300 0.250 0.000 2.379 117 C HA 0.851 5.317 4.460 0.010 0.000 0.323 117 C C -0.844 174.317 174.990 0.284 0.000 1.262 117 C CA -0.654 58.455 59.018 0.151 0.000 1.581 117 C CB -0.272 27.528 27.740 0.101 0.000 2.221 117 C HN 0.836 nan 8.230 nan 0.000 0.497 118 I N 6.328 127.046 120.570 0.247 0.000 2.569 118 I HA 0.701 4.876 4.170 0.010 0.000 0.290 118 I C -1.407 174.855 176.117 0.242 0.000 1.088 118 I CA -0.439 61.036 61.300 0.291 0.000 1.047 118 I CB 1.505 39.696 38.000 0.318 0.000 1.237 118 I HN 0.705 nan 8.210 nan 0.000 0.421 119 L N 6.090 127.490 121.223 0.295 0.000 2.386 119 L HA 0.611 4.957 4.340 0.010 0.000 0.271 119 L C -0.112 176.941 176.870 0.305 0.000 0.993 119 L CA -0.851 54.138 54.840 0.248 0.000 0.819 119 L CB 2.254 44.427 42.059 0.191 0.000 1.294 119 L HN 0.613 nan 8.230 nan 0.000 0.414 120 T N -0.345 114.349 114.554 0.234 0.000 2.904 120 T HA 0.633 4.989 4.350 0.010 0.000 0.290 120 T C -0.164 174.580 174.700 0.073 0.000 1.018 120 T CA -0.653 61.533 62.100 0.145 0.000 1.075 120 T CB 1.904 70.829 68.868 0.095 0.000 0.986 120 T HN 0.255 nan 8.240 nan 0.000 0.523 121 V N 1.879 121.794 119.914 0.003 0.000 2.841 121 V HA 0.742 4.868 4.120 0.010 0.000 0.310 121 V C -0.311 175.769 176.094 -0.023 0.000 1.090 121 V CA -0.884 61.423 62.300 0.011 0.000 0.930 121 V CB 2.206 34.056 31.823 0.045 0.000 1.014 121 V HN 1.322 nan 8.190 nan 0.000 0.425 122 S N 1.856 117.548 115.700 -0.013 0.000 2.569 122 S HA 0.564 5.039 4.470 0.010 0.000 0.280 122 S C 0.167 174.755 174.600 -0.020 0.000 1.111 122 S CA -0.777 57.410 58.200 -0.021 0.000 0.887 122 S CB 2.318 65.508 63.200 -0.016 0.000 1.095 122 S HN 0.539 nan 8.310 nan 0.000 0.476 123 E N 1.244 121.427 120.200 -0.028 0.000 2.150 123 E HA 0.053 4.409 4.350 0.010 0.000 0.193 123 E C 0.036 176.614 176.600 -0.035 0.000 0.985 123 E CA 0.971 57.352 56.400 -0.032 0.000 0.814 123 E CB -0.123 29.552 29.700 -0.041 0.000 0.752 123 E HN 0.549 nan 8.360 nan 0.000 0.466 124 N N 0.691 119.368 118.700 -0.038 0.000 2.459 124 N HA 0.135 4.881 4.740 0.010 0.000 0.288 124 N C -0.027 175.470 175.510 -0.022 0.000 1.186 124 N CA -0.079 52.948 53.050 -0.038 0.000 0.917 124 N CB 1.626 40.080 38.487 -0.055 0.000 1.219 124 N HN -0.024 nan 8.380 nan 0.000 0.525 125 T N -2.118 112.426 114.554 -0.016 0.000 2.849 125 T HA 0.186 4.542 4.350 0.010 0.000 0.284 125 T C 1.361 176.062 174.700 0.002 0.000 1.004 125 T CA -0.524 61.572 62.100 -0.007 0.000 1.021 125 T CB 1.598 70.462 68.868 -0.006 0.000 1.013 125 T HN 0.441 nan 8.240 nan 0.000 0.527 126 R N 0.657 121.161 120.500 0.007 0.000 2.091 126 R HA -0.137 4.208 4.340 0.010 0.000 0.238 126 R C 2.436 178.745 176.300 0.015 0.000 1.136 126 R CA 1.669 57.778 56.100 0.014 0.000 0.959 126 R CB -1.118 29.191 30.300 0.015 0.000 0.856 126 R HN 0.866 nan 8.270 nan 0.000 0.437 127 A N 0.812 123.639 122.820 0.011 0.000 1.902 127 A HA -0.209 4.117 4.320 0.010 0.000 0.217 127 A C 2.084 179.677 177.584 0.015 0.000 1.181 127 A CA 1.433 53.477 52.037 0.011 0.000 0.623 127 A CB -0.396 18.608 19.000 0.007 0.000 0.818 127 A HN 0.499 nan 8.150 nan 0.000 0.443 128 Q N -0.672 119.135 119.800 0.012 0.000 2.079 128 Q HA -0.055 4.291 4.340 0.010 0.000 0.200 128 Q C 1.993 178.020 176.000 0.044 0.000 0.974 128 Q CA 1.400 57.213 55.803 0.015 0.000 0.840 128 Q CB -0.293 28.440 28.738 -0.008 0.000 0.898 128 Q HN 0.734 nan 8.270 nan 0.000 0.430 129 I N 0.474 121.070 120.570 0.043 0.000 2.226 129 I HA -0.310 3.866 4.170 0.010 0.000 0.245 129 I C 2.539 178.707 176.117 0.085 0.000 1.100 129 I CA 1.090 62.441 61.300 0.086 0.000 1.374 129 I CB -0.141 37.893 38.000 0.057 0.000 1.057 129 I HN 0.201 nan 8.210 nan 0.000 0.413 130 Q N 1.430 121.254 119.800 0.040 0.000 2.061 130 Q HA -0.273 4.073 4.340 0.010 0.000 0.204 130 Q C 2.109 178.111 176.000 0.003 0.000 0.984 130 Q CA 1.942 57.752 55.803 0.012 0.000 0.846 130 Q CB -0.229 28.516 28.738 0.010 0.000 0.902 130 Q HN 0.293 nan 8.270 nan 0.000 0.421 131 K N -1.326 119.091 120.400 0.028 0.000 2.063 131 K HA -0.215 4.111 4.320 0.010 0.000 0.208 131 K C 2.088 178.718 176.600 0.049 0.000 1.048 131 K CA 1.434 57.739 56.287 0.029 0.000 0.928 131 K CB -0.432 32.090 32.500 0.038 0.000 0.713 131 K HN 0.320 nan 8.250 nan 0.000 0.442 132 Y N 1.328 121.592 120.300 -0.060 0.000 2.181 132 Y HA -0.180 4.376 4.550 0.010 0.000 0.288 132 Y C 1.646 177.473 175.900 -0.123 0.000 1.146 132 Y CA 1.424 59.483 58.100 -0.069 0.000 1.164 132 Y CB -0.238 38.190 38.460 -0.053 0.000 0.982 132 Y HN 0.028 nan 8.280 nan 0.000 0.515 133 I N 0.189 120.616 120.570 -0.239 0.000 2.127 133 I HA -0.322 3.854 4.170 0.010 0.000 0.241 133 I C 2.364 178.119 176.117 -0.604 0.000 1.075 133 I CA 1.754 62.755 61.300 -0.498 0.000 1.334 133 I CB -0.442 37.365 38.000 -0.321 0.000 1.040 133 I HN 0.225 nan 8.210 nan 0.000 0.405 134 E N 0.296 120.317 120.200 -0.299 0.000 2.085 134 E HA -0.250 4.106 4.350 0.010 0.000 0.194 134 E C 2.219 178.739 176.600 -0.134 0.000 0.994 134 E CA 1.677 57.976 56.400 -0.169 0.000 0.801 134 E CB -0.604 29.060 29.700 -0.060 0.000 0.743 134 E HN 0.411 nan 8.360 nan 0.000 0.453 135 S N 0.627 116.248 115.700 -0.131 0.000 2.353 135 S HA -0.198 4.277 4.470 0.010 0.000 0.222 135 S C 1.977 176.506 174.600 -0.118 0.000 1.035 135 S CA 1.209 59.359 58.200 -0.082 0.000 1.025 135 S CB -0.010 63.176 63.200 -0.022 0.000 0.902 135 S HN 0.154 nan 8.310 nan 0.000 0.440 136 Q N 0.537 120.173 119.800 -0.274 0.000 2.135 136 Q HA -0.041 4.305 4.340 0.010 0.000 0.204 136 Q C 0.735 176.738 176.000 0.006 0.000 0.981 136 Q CA 1.139 56.810 55.803 -0.221 0.000 0.856 136 Q CB -0.524 27.961 28.738 -0.421 0.000 0.902 136 Q HN 0.768 nan 8.270 nan 0.000 0.425 137 H N 0.000 119.002 119.070 -0.114 0.000 2.539 137 H HA 0.000 4.562 4.556 0.010 0.000 0.296 137 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 137 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 137 H HN 0.000 nan 8.280 nan 0.000 0.496