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 3pca_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.252 121.822 120.570 0.001 0.000 2.441 2 I HA 0.252 4.421 4.170 -0.001 0.000 0.287 2 I C 0.356 176.473 176.117 0.001 0.000 1.049 2 I CA -0.004 61.296 61.300 0.001 0.000 1.381 2 I CB 0.357 38.358 38.000 0.002 0.000 1.409 2 I HN 0.255 nan 8.210 nan 0.000 0.523 3 E N 5.762 125.963 120.200 0.001 0.000 2.176 3 E HA 0.456 4.805 4.350 -0.001 0.000 0.267 3 E C -0.594 176.007 176.600 0.000 0.000 0.893 3 E CA -0.899 55.501 56.400 0.000 0.000 0.761 3 E CB 2.605 32.305 29.700 -0.000 0.000 1.133 3 E HN 0.209 nan 8.360 nan 0.000 0.409 4 L N 1.420 122.643 121.223 0.000 0.000 2.472 4 L HA 0.397 4.736 4.340 -0.001 0.000 0.256 4 L C 0.463 177.333 176.870 -0.000 0.000 1.111 4 L CA -0.707 54.133 54.840 0.000 0.000 0.800 4 L CB 0.193 42.253 42.059 0.001 0.000 1.286 4 L HN 0.447 nan 8.230 nan 0.000 0.479 5 L N 2.565 123.788 121.223 -0.000 0.000 2.456 5 L HA 0.181 4.521 4.340 -0.001 0.000 0.272 5 L C -1.802 175.068 176.870 -0.000 0.000 1.189 5 L CA -1.487 53.352 54.840 -0.001 0.000 0.846 5 L CB -0.028 42.030 42.059 -0.001 0.000 1.111 5 L HN 0.480 nan 8.230 nan 0.000 0.475 6 P HA 0.114 nan 4.420 nan 0.000 0.279 6 P C -0.682 176.619 177.300 0.001 0.000 1.239 6 P CA -0.538 62.562 63.100 -0.000 0.000 0.789 6 P CB 0.868 32.567 31.700 -0.001 0.000 0.933 7 E N 1.317 121.519 120.200 0.002 0.000 2.392 7 E HA 0.064 4.413 4.350 -0.001 0.000 0.264 7 E C -0.413 176.191 176.600 0.006 0.000 1.024 7 E CA -0.205 56.198 56.400 0.005 0.000 0.903 7 E CB 0.349 30.054 29.700 0.008 0.000 0.963 7 E HN 0.342 nan 8.360 nan 0.000 0.432 8 T N 6.445 121.004 114.554 0.008 0.000 2.871 8 T HA 0.089 4.439 4.350 -0.001 0.000 0.296 8 T C -2.184 172.525 174.700 0.014 0.000 0.998 8 T CA -0.896 61.209 62.100 0.009 0.000 1.162 8 T CB 0.332 69.205 68.868 0.008 0.000 0.947 8 T HN 0.398 nan 8.240 nan 0.000 0.536 9 P HA 0.189 nan 4.420 nan 0.000 0.268 9 P C -0.077 177.237 177.300 0.024 0.000 1.205 9 P CA -0.333 62.774 63.100 0.012 0.000 0.771 9 P CB 0.528 32.231 31.700 0.005 0.000 0.858 10 S N 2.090 117.809 115.700 0.032 0.000 2.593 10 S HA 0.222 4.691 4.470 -0.001 0.000 0.269 10 S C -0.476 174.148 174.600 0.039 0.000 1.334 10 S CA -0.249 57.985 58.200 0.057 0.000 1.015 10 S CB -0.085 63.156 63.200 0.069 0.000 0.912 10 S HN 0.316 nan 8.310 nan 0.000 0.541 11 Q N 1.126 120.957 119.800 0.051 0.000 2.418 11 Q HA 0.255 4.594 4.340 -0.001 0.000 0.282 11 Q C -0.573 175.459 176.000 0.053 0.000 1.044 11 Q CA -0.592 55.232 55.803 0.034 0.000 0.813 11 Q CB 1.506 30.255 28.738 0.019 0.000 1.428 11 Q HN 0.773 nan 8.270 nan 0.000 0.402 12 T N 0.099 114.674 114.554 0.036 0.000 2.932 12 T HA 0.191 4.541 4.350 -0.001 0.000 0.312 12 T C 1.185 175.907 174.700 0.037 0.000 1.071 12 T CA 0.817 62.943 62.100 0.044 0.000 1.128 12 T CB 0.502 69.379 68.868 0.014 0.000 0.984 12 T HN 0.623 nan 8.240 nan 0.000 0.549 13 A N 3.570 126.425 122.820 0.058 0.000 2.066 13 A HA 0.459 4.779 4.320 -0.001 0.000 0.218 13 A C 1.455 179.009 177.584 -0.050 0.000 1.157 13 A CA 1.027 53.058 52.037 -0.010 0.000 0.670 13 A CB -1.381 17.626 19.000 0.012 0.000 0.804 13 A HN 1.975 nan 8.150 nan 0.000 0.453 14 G N -1.488 107.290 108.800 -0.038 0.000 2.814 14 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.677 14 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.677 14 G C -1.340 173.469 174.900 -0.151 0.000 1.429 14 G CA -0.187 44.859 45.100 -0.090 0.000 0.868 14 G HN 0.180 nan 8.290 nan 0.000 0.553 15 P HA 0.012 nan 4.420 nan 0.000 0.225 15 P C 0.715 177.809 177.300 -0.343 0.000 1.156 15 P CA 1.412 64.270 63.100 -0.402 0.000 0.787 15 P CB 0.002 31.279 31.700 -0.705 0.000 0.802 16 Y N -1.205 119.117 120.300 0.037 0.000 2.583 16 Y HA 0.170 4.719 4.550 -0.001 0.000 0.294 16 Y C 2.159 178.042 175.900 -0.028 0.000 1.170 16 Y CA -0.813 57.321 58.100 0.056 0.000 1.265 16 Y CB -1.142 37.331 38.460 0.021 0.000 1.119 16 Y HN -0.228 nan 8.280 nan 0.000 0.522 17 V N 0.114 119.974 119.914 -0.090 0.000 2.546 17 V HA -0.356 3.763 4.120 -0.001 0.000 0.254 17 V C 1.821 177.721 176.094 -0.323 0.000 1.076 17 V CA 2.299 64.427 62.300 -0.287 0.000 1.087 17 V CB -0.265 31.294 31.823 -0.441 0.000 0.674 17 V HN 0.551 nan 8.190 nan 0.000 0.470 18 H N 0.359 119.456 119.070 0.046 0.000 2.387 18 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 18 H C 2.285 177.622 175.328 0.014 0.000 1.099 18 H CA 2.256 58.346 56.048 0.070 0.000 1.315 18 H CB -0.437 29.456 29.762 0.219 0.000 1.380 18 H HN 0.615 nan 8.280 nan 0.000 0.513 19 I N -0.353 120.301 120.570 0.139 0.000 2.315 19 I HA -0.178 3.992 4.170 -0.001 0.000 0.251 19 I C 2.146 178.255 176.117 -0.012 0.000 1.125 19 I CA 2.141 63.476 61.300 0.058 0.000 1.392 19 I CB -0.400 37.633 38.000 0.055 0.000 1.065 19 I HN 0.289 nan 8.210 nan 0.000 0.424 20 G N 1.176 109.935 108.800 -0.067 0.000 2.576 20 G HA2 0.189 4.149 3.960 -0.001 0.000 0.210 20 G HA3 0.189 4.149 3.960 -0.001 0.000 0.210 20 G C 1.425 176.245 174.900 -0.135 0.000 1.143 20 G CA 0.193 45.228 45.100 -0.109 0.000 0.819 20 G HN 0.442 nan 8.290 nan 0.000 0.534 21 L N -0.243 120.855 121.223 -0.209 0.000 2.966 21 L HA 0.566 4.905 4.340 -0.001 0.000 0.262 21 L C 0.725 177.628 176.870 0.055 0.000 1.165 21 L CA 0.096 54.832 54.840 -0.174 0.000 0.978 21 L CB 0.961 42.654 42.059 -0.611 0.000 1.337 21 L HN 0.180 nan 8.230 nan 0.000 0.563 22 A N -0.158 122.681 122.820 0.031 0.000 3.464 22 A HA 0.399 4.718 4.320 -0.001 0.000 0.243 22 A C 0.513 178.051 177.584 -0.076 0.000 1.100 22 A CA -0.333 51.714 52.037 0.016 0.000 0.957 22 A CB 0.061 19.302 19.000 0.401 0.000 1.340 22 A HN 0.064 nan 8.150 nan 0.000 0.645 23 L N 0.490 121.637 121.223 -0.127 0.000 2.010 23 L HA -0.251 4.089 4.340 -0.001 0.000 0.219 23 L C 2.489 179.288 176.870 -0.118 0.000 1.077 23 L CA 2.592 57.375 54.840 -0.095 0.000 0.773 23 L CB -0.618 41.391 42.059 -0.084 0.000 0.892 23 L HN 0.724 nan 8.230 nan 0.000 0.436 24 E N -0.771 119.289 120.200 -0.234 0.000 2.033 24 E HA -0.312 4.038 4.350 -0.001 0.000 0.199 24 E C 2.222 178.738 176.600 -0.139 0.000 1.011 24 E CA 1.441 57.718 56.400 -0.205 0.000 0.815 24 E CB -0.365 29.141 29.700 -0.323 0.000 0.755 24 E HN 0.541 nan 8.360 nan 0.000 0.451 25 A N 1.402 124.110 122.820 -0.188 0.000 1.948 25 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 25 A C 2.346 179.904 177.584 -0.043 0.000 1.177 25 A CA 1.887 53.810 52.037 -0.189 0.000 0.636 25 A CB -0.569 18.284 19.000 -0.245 0.000 0.815 25 A HN 0.312 nan 8.150 nan 0.000 0.449 26 A N -1.821 121.048 122.820 0.082 0.000 2.119 26 A HA 0.366 4.685 4.320 -0.001 0.000 0.217 26 A C 1.843 179.502 177.584 0.124 0.000 1.153 26 A CA 1.376 53.528 52.037 0.191 0.000 0.692 26 A CB -0.956 18.148 19.000 0.173 0.000 0.799 26 A HN 2.035 nan 8.150 nan 0.000 0.458 27 G N -0.743 108.093 108.800 0.059 0.000 2.204 27 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.244 27 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.244 27 G C -0.484 174.423 174.900 0.011 0.000 1.062 27 G CA 0.107 45.228 45.100 0.035 0.000 0.798 27 G HN 0.498 nan 8.290 nan 0.000 0.496 28 N N 0.376 119.074 118.700 -0.003 0.000 2.328 28 N HA 0.643 5.383 4.740 -0.001 0.000 0.299 28 N C -2.550 172.942 175.510 -0.030 0.000 1.179 28 N CA -1.567 51.475 53.050 -0.013 0.000 0.793 28 N CB 2.134 40.616 38.487 -0.008 0.000 1.366 28 N HN 0.100 nan 8.380 nan 0.000 0.493 29 P HA 0.045 nan 4.420 nan 0.000 0.268 29 P C -0.005 177.273 177.300 -0.036 0.000 1.204 29 P CA -0.001 63.082 63.100 -0.029 0.000 0.768 29 P CB 0.233 31.922 31.700 -0.020 0.000 0.842 30 T N 1.423 115.951 114.554 -0.044 0.000 2.862 30 T HA 0.490 4.839 4.350 -0.001 0.000 0.276 30 T C 0.529 175.214 174.700 -0.024 0.000 0.974 30 T CA -0.722 61.349 62.100 -0.047 0.000 0.966 30 T CB 1.097 69.924 68.868 -0.070 0.000 1.072 30 T HN 0.291 nan 8.240 nan 0.000 0.538 31 R N -0.130 120.361 120.500 -0.015 0.000 2.606 31 R HA 0.366 4.706 4.340 -0.001 0.000 0.249 31 R C 1.014 177.320 176.300 0.011 0.000 1.127 31 R CA -0.814 55.286 56.100 -0.000 0.000 1.133 31 R CB 0.257 30.559 30.300 0.004 0.000 1.243 31 R HN 0.625 nan 8.270 nan 0.000 0.558 32 D N 0.852 121.263 120.400 0.018 0.000 2.133 32 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 32 D C -0.098 176.228 176.300 0.043 0.000 0.997 32 D CA 1.705 55.721 54.000 0.026 0.000 0.840 32 D CB 0.256 41.071 40.800 0.026 0.000 0.947 32 D HN 0.324 nan 8.370 nan 0.000 0.452 33 Q N 0.472 120.304 119.800 0.054 0.000 2.327 33 Q HA 0.321 4.661 4.340 -0.001 0.000 0.270 33 Q C -0.730 175.329 176.000 0.097 0.000 1.022 33 Q CA -0.505 55.350 55.803 0.087 0.000 0.773 33 Q CB 2.286 31.083 28.738 0.098 0.000 1.251 33 Q HN -0.005 nan 8.270 nan 0.000 0.457 34 E N 2.528 122.805 120.200 0.129 0.000 2.266 34 E HA 0.423 4.772 4.350 -0.001 0.000 0.268 34 E C -0.737 176.014 176.600 0.253 0.000 0.879 34 E CA -0.816 55.670 56.400 0.143 0.000 0.762 34 E CB 2.442 32.192 29.700 0.084 0.000 1.199 34 E HN 0.526 nan 8.360 nan 0.000 0.422 35 I N 2.350 123.076 120.570 0.261 0.000 2.337 35 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 35 I C 0.255 176.662 176.117 0.483 0.000 1.046 35 I CA -0.128 61.363 61.300 0.318 0.000 1.324 35 I CB 0.696 38.792 38.000 0.160 0.000 1.409 35 I HN 0.286 nan 8.210 nan 0.000 0.494 36 W N 5.751 127.145 121.300 0.157 0.000 3.624 36 W HA 0.186 4.845 4.660 -0.001 0.000 0.359 36 W C 0.290 176.857 176.519 0.081 0.000 1.122 36 W CA -0.559 56.852 57.345 0.110 0.000 1.009 36 W CB 1.245 30.775 29.460 0.117 0.000 1.586 36 W HN 0.535 nan 8.180 nan 0.000 0.610 37 N N 1.793 120.116 118.700 -0.629 0.000 2.362 37 N HA 0.011 4.750 4.740 -0.001 0.000 0.204 37 N C -0.305 175.171 175.510 -0.056 0.000 1.166 37 N CA 0.226 52.994 53.050 -0.470 0.000 0.831 37 N CB -0.165 37.882 38.487 -0.732 0.000 1.008 37 N HN 0.211 nan 8.380 nan 0.000 0.472 38 R N 0.415 120.961 120.500 0.077 0.000 2.396 38 R HA 0.302 4.642 4.340 -0.001 0.000 0.292 38 R C 0.219 176.558 176.300 0.066 0.000 1.240 38 R CA -0.429 55.761 56.100 0.150 0.000 1.270 38 R CB 0.373 30.773 30.300 0.167 0.000 1.108 38 R HN 0.009 nan 8.270 nan 0.000 0.573 39 L N 1.549 122.779 121.223 0.011 0.000 2.156 39 L HA 0.174 4.514 4.340 -0.001 0.000 0.208 39 L C 0.802 177.575 176.870 -0.162 0.000 1.095 39 L CA 1.150 55.895 54.840 -0.159 0.000 0.770 39 L CB 0.005 41.937 42.059 -0.212 0.000 0.914 39 L HN 0.466 nan 8.230 nan 0.000 0.439 40 A N -0.892 121.983 122.820 0.092 0.000 2.365 40 A HA 0.556 4.876 4.320 -0.001 0.000 0.318 40 A C -0.263 177.433 177.584 0.187 0.000 1.091 40 A CA -0.666 51.501 52.037 0.216 0.000 0.763 40 A CB 0.813 19.951 19.000 0.230 0.000 1.248 40 A HN 0.011 nan 8.150 nan 0.000 0.442 41 K N 2.166 122.673 120.400 0.179 0.000 2.118 41 K HA 0.316 4.635 4.320 -0.001 0.000 0.264 41 K C -1.808 174.917 176.600 0.209 0.000 1.000 41 K CA -1.786 54.585 56.287 0.140 0.000 0.929 41 K CB 1.016 33.573 32.500 0.095 0.000 1.021 41 K HN 0.318 nan 8.250 nan 0.000 0.463 42 P HA -0.222 nan 4.420 nan 0.000 0.218 42 P C 0.230 177.505 177.300 -0.042 0.000 1.146 42 P CA 1.370 64.472 63.100 0.003 0.000 0.820 42 P CB 0.106 31.787 31.700 -0.033 0.000 0.778 43 D N -1.461 118.966 120.400 0.045 0.000 2.336 43 D HA 0.115 4.755 4.640 -0.001 0.000 0.228 43 D C 0.198 176.565 176.300 0.111 0.000 1.120 43 D CA -0.299 53.725 54.000 0.039 0.000 0.839 43 D CB -0.254 40.559 40.800 0.022 0.000 0.932 43 D HN -0.000 nan 8.370 nan 0.000 0.509 44 A N 1.675 124.643 122.820 0.247 0.000 2.354 44 A HA 0.517 4.837 4.320 -0.001 0.000 0.269 44 A C -2.355 175.368 177.584 0.232 0.000 1.109 44 A CA -1.233 50.929 52.037 0.208 0.000 0.800 44 A CB 0.365 19.481 19.000 0.194 0.000 1.045 44 A HN 0.069 nan 8.150 nan 0.000 0.489 45 P HA 0.463 nan 4.420 nan 0.000 0.272 45 P C 0.556 177.798 177.300 -0.096 0.000 1.223 45 P CA 1.222 64.322 63.100 -0.001 0.000 0.784 45 P CB 0.680 32.346 31.700 -0.057 0.000 0.923 46 G N 0.543 109.302 108.800 -0.070 0.000 2.498 46 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.651 46 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.651 46 G C -1.136 173.743 174.900 -0.035 0.000 1.284 46 G CA -0.729 44.290 45.100 -0.136 0.000 0.950 46 G HN 0.684 nan 8.290 nan 0.000 0.511 47 E N 0.560 120.708 120.200 -0.087 0.000 2.052 47 E HA 0.273 4.623 4.350 -0.001 0.000 0.283 47 E C 0.289 176.883 176.600 -0.011 0.000 1.071 47 E CA -0.511 55.884 56.400 -0.008 0.000 0.851 47 E CB -0.096 29.571 29.700 -0.054 0.000 1.066 47 E HN 0.487 nan 8.360 nan 0.000 0.396 48 H N 5.235 124.297 119.070 -0.014 0.000 2.886 48 H HA 0.167 4.722 4.556 -0.000 0.000 0.329 48 H C 0.453 175.813 175.328 0.054 0.000 1.044 48 H CA 0.329 56.394 56.048 0.028 0.000 1.456 48 H CB 0.520 30.307 29.762 0.042 0.000 1.464 48 H HN 0.498 nan 8.280 nan 0.000 0.573 49 I N 0.610 121.272 120.570 0.153 0.000 2.969 49 I HA 0.415 4.585 4.170 -0.001 0.000 0.307 49 I C -1.435 174.791 176.117 0.180 0.000 1.149 49 I CA -1.425 59.982 61.300 0.179 0.000 1.008 49 I CB 2.434 40.587 38.000 0.256 0.000 1.232 49 I HN 0.267 nan 8.210 nan 0.000 0.435 50 L N 4.541 125.861 121.223 0.161 0.000 2.333 50 L HA 0.685 5.024 4.340 -0.001 0.000 0.280 50 L C -1.654 175.283 176.870 0.111 0.000 1.004 50 L CA -0.229 54.666 54.840 0.092 0.000 0.820 50 L CB 1.560 43.665 42.059 0.077 0.000 1.247 50 L HN 0.649 nan 8.230 nan 0.000 0.416 51 L N 6.478 127.743 121.223 0.069 0.000 2.329 51 L HA 0.688 5.028 4.340 -0.001 0.000 0.279 51 L C -0.779 176.010 176.870 -0.136 0.000 1.014 51 L CA -0.830 54.075 54.840 0.108 0.000 0.814 51 L CB 1.826 44.039 42.059 0.257 0.000 1.257 51 L HN 0.644 nan 8.230 nan 0.000 0.424 52 L N 0.653 121.667 121.223 -0.349 0.000 2.479 52 L HA 1.054 5.394 4.340 -0.001 0.000 0.255 52 L C -0.813 175.452 176.870 -1.009 0.000 1.026 52 L CA -0.272 54.088 54.840 -0.799 0.000 0.842 52 L CB 1.576 43.384 42.059 -0.418 0.000 1.444 52 L HN 0.659 nan 8.230 nan 0.000 0.409 53 G N 0.775 108.737 108.800 -1.398 0.000 2.356 53 G HA2 0.466 4.426 3.960 -0.001 0.000 0.294 53 G HA3 0.466 4.426 3.960 -0.001 0.000 0.294 53 G C -2.109 172.420 174.900 -0.618 0.000 1.423 53 G CA -0.614 44.008 45.100 -0.796 0.000 0.806 53 G HN 0.787 nan 8.290 nan 0.000 0.527 54 Q N -1.245 118.452 119.800 -0.171 0.000 2.359 54 Q HA 0.734 5.074 4.340 -0.001 0.000 0.275 54 Q C -1.054 174.926 176.000 -0.033 0.000 1.082 54 Q CA -1.082 54.649 55.803 -0.120 0.000 0.849 54 Q CB 3.164 31.769 28.738 -0.221 0.000 1.377 54 Q HN 0.379 nan 8.270 nan 0.000 0.452 55 V N 1.576 121.391 119.914 -0.165 0.000 2.531 55 V HA 0.417 4.537 4.120 -0.001 0.000 0.301 55 V C -1.413 174.503 176.094 -0.297 0.000 1.034 55 V CA -0.793 61.470 62.300 -0.062 0.000 0.865 55 V CB 0.788 32.663 31.823 0.088 0.000 0.995 55 V HN 0.613 nan 8.190 nan 0.000 0.424 56 Y N 2.371 122.715 120.300 0.075 0.000 2.446 56 Y HA 0.578 5.127 4.550 -0.001 0.000 0.338 56 Y C 0.414 176.346 175.900 0.053 0.000 1.055 56 Y CA -0.959 57.176 58.100 0.058 0.000 1.101 56 Y CB 1.491 39.964 38.460 0.022 0.000 1.221 56 Y HN 0.829 nan 8.280 nan 0.000 0.460 57 D N -0.190 120.322 120.400 0.187 0.000 2.506 57 D HA 0.205 4.845 4.640 -0.001 0.000 0.272 57 D C 1.372 177.716 176.300 0.075 0.000 1.214 57 D CA -0.493 53.573 54.000 0.111 0.000 1.067 57 D CB 0.435 41.292 40.800 0.094 0.000 1.117 57 D HN 0.651 nan 8.370 nan 0.000 0.578 58 G N -1.049 107.771 108.800 0.034 0.000 2.559 58 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 58 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 58 G C 0.947 175.815 174.900 -0.053 0.000 1.126 58 G CA 0.171 45.271 45.100 0.001 0.000 0.778 58 G HN 0.456 nan 8.290 nan 0.000 0.543 59 N N 0.153 118.782 118.700 -0.118 0.000 2.299 59 N HA 0.108 4.847 4.740 -0.001 0.000 0.187 59 N C 1.623 176.893 175.510 -0.401 0.000 1.099 59 N CA 0.839 53.717 53.050 -0.286 0.000 0.867 59 N CB 0.566 38.811 38.487 -0.402 0.000 0.974 59 N HN 0.357 nan 8.380 nan 0.000 0.477 60 G N 0.712 109.398 108.800 -0.189 0.000 2.132 60 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.234 60 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.234 60 G C -0.425 174.577 174.900 0.171 0.000 0.989 60 G CA -0.114 44.962 45.100 -0.041 0.000 0.676 60 G HN 0.534 nan 8.290 nan 0.000 0.522 61 H N -0.766 118.431 119.070 0.211 0.000 2.472 61 H HA 0.591 5.146 4.556 -0.001 0.000 0.335 61 H C 0.914 176.321 175.328 0.130 0.000 1.136 61 H CA -1.071 55.078 56.048 0.169 0.000 1.264 61 H CB 1.262 31.080 29.762 0.093 0.000 1.486 61 H HN 0.161 nan 8.280 nan 0.000 0.517 62 L N 2.592 123.915 121.223 0.168 0.000 2.453 62 L HA 0.025 4.365 4.340 -0.001 0.000 0.272 62 L C -0.293 176.587 176.870 0.018 0.000 1.182 62 L CA -0.310 54.491 54.840 -0.066 0.000 0.858 62 L CB 0.548 42.569 42.059 -0.065 0.000 1.120 62 L HN 0.393 nan 8.230 nan 0.000 0.474 63 V N 5.207 125.111 119.914 -0.016 0.000 2.304 63 V HA 0.205 4.324 4.120 -0.001 0.000 0.269 63 V C 0.966 177.118 176.094 0.097 0.000 1.036 63 V CA -0.286 62.050 62.300 0.059 0.000 0.840 63 V CB 0.774 32.635 31.823 0.062 0.000 1.036 63 V HN 0.717 nan 8.190 nan 0.000 0.466 64 R N 1.992 122.574 120.500 0.137 0.000 2.317 64 R HA 0.073 4.412 4.340 -0.001 0.000 0.208 64 R C 0.246 176.764 176.300 0.364 0.000 0.914 64 R CA 0.419 56.648 56.100 0.216 0.000 1.060 64 R CB 0.203 30.634 30.300 0.219 0.000 1.015 64 R HN 0.831 nan 8.270 nan 0.000 0.498 65 D N -0.480 120.123 120.400 0.337 0.000 2.538 65 D HA -0.014 4.626 4.640 -0.001 0.000 0.231 65 D C -0.007 176.524 176.300 0.385 0.000 1.229 65 D CA -0.393 53.901 54.000 0.491 0.000 0.828 65 D CB 0.151 41.154 40.800 0.339 0.000 1.035 65 D HN -0.054 nan 8.370 nan 0.000 0.495 66 S N -0.196 115.686 115.700 0.303 0.000 2.592 66 S HA 0.549 5.019 4.470 -0.001 0.000 0.271 66 S C -0.360 174.427 174.600 0.313 0.000 1.326 66 S CA -0.881 57.468 58.200 0.249 0.000 1.024 66 S CB 0.949 64.246 63.200 0.162 0.000 0.921 66 S HN 0.236 nan 8.310 nan 0.000 0.527 67 F N 1.718 121.735 119.950 0.111 0.000 2.540 67 F HA 0.764 5.290 4.527 -0.001 0.000 0.317 67 F C -1.790 174.075 175.800 0.108 0.000 1.104 67 F CA -1.200 56.851 58.000 0.086 0.000 0.913 67 F CB 1.186 40.193 39.000 0.010 0.000 1.170 67 F HN 0.560 nan 8.300 nan 0.000 0.450 68 L N 4.649 125.395 121.223 -0.796 0.000 2.388 68 L HA 0.564 4.904 4.340 -0.001 0.000 0.264 68 L C -1.109 175.252 176.870 -0.849 0.000 0.998 68 L CA -0.528 53.919 54.840 -0.655 0.000 0.817 68 L CB 2.407 44.057 42.059 -0.681 0.000 1.338 68 L HN 0.582 nan 8.230 nan 0.000 0.414 69 E N 1.281 121.214 120.200 -0.445 0.000 2.266 69 E HA 0.720 5.070 4.350 -0.001 0.000 0.268 69 E C -1.353 175.108 176.600 -0.232 0.000 0.879 69 E CA -0.920 55.261 56.400 -0.364 0.000 0.762 69 E CB 3.155 32.832 29.700 -0.039 0.000 1.199 69 E HN 0.386 nan 8.360 nan 0.000 0.422 70 V N -0.658 119.059 119.914 -0.328 0.000 2.823 70 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 70 V C -1.237 174.940 176.094 0.140 0.000 1.072 70 V CA -0.764 61.473 62.300 -0.105 0.000 0.937 70 V CB 2.213 33.919 31.823 -0.194 0.000 1.013 70 V HN 0.854 nan 8.190 nan 0.000 0.430 71 W N 5.677 127.013 121.300 0.061 0.000 3.036 71 W HA 0.651 5.311 4.660 0.000 0.000 0.337 71 W C -1.480 175.191 176.519 0.253 0.000 1.055 71 W CA -0.423 57.056 57.345 0.223 0.000 1.248 71 W CB 2.039 31.659 29.460 0.266 0.000 1.335 71 W HN 1.039 nan 8.180 nan 0.000 0.446 72 Q N 3.798 123.528 119.800 -0.117 0.000 2.462 72 Q HA 0.782 5.122 4.340 -0.001 0.000 0.285 72 Q C -1.345 174.265 176.000 -0.650 0.000 1.035 72 Q CA -0.942 54.704 55.803 -0.262 0.000 0.799 72 Q CB 2.051 30.710 28.738 -0.132 0.000 1.452 72 Q HN 0.356 nan 8.270 nan 0.000 0.404 73 A N 1.220 123.420 122.820 -1.035 0.000 2.313 73 A HA 0.461 4.781 4.320 -0.001 0.000 0.261 73 A C -0.311 176.933 177.584 -0.567 0.000 1.090 73 A CA 0.083 51.455 52.037 -1.108 0.000 0.807 73 A CB 0.041 18.426 19.000 -1.025 0.000 1.055 73 A HN 0.892 nan 8.150 nan 0.000 0.492 74 D N -0.286 119.785 120.400 -0.548 0.000 2.440 74 D HA 0.391 5.031 4.640 -0.001 0.000 0.269 74 D C 1.065 176.992 176.300 -0.621 0.000 1.249 74 D CA 0.182 53.661 54.000 -0.868 0.000 1.055 74 D CB 0.213 40.576 40.800 -0.728 0.000 1.104 74 D HN 0.456 nan 8.370 nan 0.000 0.561 75 A N -0.514 121.946 122.820 -0.601 0.000 2.125 75 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 75 A C 1.406 178.814 177.584 -0.294 0.000 1.156 75 A CA 1.038 52.835 52.037 -0.400 0.000 0.671 75 A CB -0.758 18.032 19.000 -0.351 0.000 0.794 75 A HN 0.498 nan 8.150 nan 0.000 0.459 76 N N -0.709 117.823 118.700 -0.280 0.000 2.336 76 N HA 0.227 4.967 4.740 -0.001 0.000 0.189 76 N C 0.904 176.297 175.510 -0.195 0.000 1.113 76 N CA 0.889 53.820 53.050 -0.199 0.000 0.858 76 N CB 0.346 38.740 38.487 -0.156 0.000 0.970 76 N HN 0.568 nan 8.380 nan 0.000 0.471 77 G N 0.705 109.347 108.800 -0.263 0.000 2.212 77 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.255 77 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.255 77 G C -0.332 174.408 174.900 -0.266 0.000 1.062 77 G CA -0.163 44.776 45.100 -0.268 0.000 0.815 77 G HN 0.382 nan 8.290 nan 0.000 0.497 78 E N -0.909 119.100 120.200 -0.318 0.000 2.222 78 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 78 E C -0.807 175.598 176.600 -0.325 0.000 0.884 78 E CA -0.987 55.278 56.400 -0.226 0.000 0.764 78 E CB 1.167 30.794 29.700 -0.122 0.000 1.169 78 E HN 0.220 nan 8.360 nan 0.000 0.413 79 Y N 2.324 122.555 120.300 -0.114 0.000 2.383 79 Y HA 0.127 4.677 4.550 -0.000 0.000 0.344 79 Y C 0.068 175.942 175.900 -0.043 0.000 0.986 79 Y CA -0.436 57.545 58.100 -0.198 0.000 1.175 79 Y CB 0.997 39.348 38.460 -0.182 0.000 1.152 79 Y HN 0.236 nan 8.280 nan 0.000 0.511 80 Q N 4.165 124.018 119.800 0.088 0.000 2.503 80 Q HA 0.060 4.400 4.340 -0.001 0.000 0.227 80 Q C 0.432 176.600 176.000 0.280 0.000 1.109 80 Q CA -0.197 55.706 55.803 0.167 0.000 0.922 80 Q CB 0.771 29.611 28.738 0.171 0.000 1.249 80 Q HN 0.825 nan 8.270 nan 0.000 0.530 81 D N 0.628 121.245 120.400 0.362 0.000 2.249 81 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 81 D C 0.233 176.710 176.300 0.295 0.000 0.962 81 D CA 0.143 54.420 54.000 0.460 0.000 0.860 81 D CB 0.262 41.310 40.800 0.415 0.000 0.955 81 D HN 0.280 nan 8.370 nan 0.000 0.505 82 A N 0.740 123.682 122.820 0.204 0.000 2.544 82 A HA 0.168 4.487 4.320 -0.001 0.000 0.301 82 A C -0.766 176.917 177.584 0.166 0.000 1.368 82 A CA -0.468 51.662 52.037 0.155 0.000 1.045 82 A CB -1.186 17.876 19.000 0.103 0.000 1.129 82 A HN 0.299 nan 8.150 nan 0.000 0.540 83 Y N 3.577 123.933 120.300 0.094 0.000 2.465 83 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 83 Y C 0.255 176.197 175.900 0.069 0.000 1.102 83 Y CA 0.837 58.994 58.100 0.095 0.000 1.358 83 Y CB 0.349 38.870 38.460 0.101 0.000 1.213 83 Y HN 0.720 nan 8.280 nan 0.000 0.525 84 N N 5.587 124.108 118.700 -0.299 0.000 2.452 84 N HA 0.118 4.857 4.740 -0.001 0.000 0.277 84 N C -0.260 175.088 175.510 -0.270 0.000 1.078 84 N CA -0.495 52.465 53.050 -0.151 0.000 0.947 84 N CB 1.239 39.696 38.487 -0.049 0.000 1.655 84 N HN 0.833 nan 8.380 nan 0.000 0.490 85 L N 1.874 123.028 121.223 -0.115 0.000 2.353 85 L HA -0.028 4.312 4.340 -0.001 0.000 0.220 85 L C 1.594 178.433 176.870 -0.052 0.000 1.133 85 L CA 1.046 55.844 54.840 -0.070 0.000 0.798 85 L CB 0.069 42.153 42.059 0.041 0.000 0.922 85 L HN 0.615 nan 8.230 nan 0.000 0.445 86 E N -0.475 119.699 120.200 -0.043 0.000 2.230 86 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 86 E C 0.368 176.952 176.600 -0.027 0.000 0.987 86 E CA -0.167 56.220 56.400 -0.021 0.000 0.841 86 E CB 0.195 29.892 29.700 -0.006 0.000 0.783 86 E HN 0.446 nan 8.360 nan 0.000 0.481 87 N N 0.549 119.215 118.700 -0.058 0.000 2.395 87 N HA -0.062 4.678 4.740 -0.001 0.000 0.246 87 N C 0.442 175.943 175.510 -0.016 0.000 1.246 87 N CA 0.374 53.400 53.050 -0.040 0.000 0.879 87 N CB 0.815 39.252 38.487 -0.084 0.000 1.098 87 N HN 0.069 nan 8.380 nan 0.000 0.444 88 A N 1.102 123.945 122.820 0.039 0.000 2.067 88 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 88 A C 0.258 177.931 177.584 0.148 0.000 1.156 88 A CA 0.834 52.921 52.037 0.082 0.000 0.683 88 A CB -0.145 18.910 19.000 0.092 0.000 0.808 88 A HN 0.565 nan 8.150 nan 0.000 0.455 89 F N -0.097 119.828 119.950 -0.041 0.000 2.574 89 F HA 0.509 5.035 4.527 -0.000 0.000 0.313 89 F C -1.612 174.149 175.800 -0.065 0.000 1.130 89 F CA -1.313 56.653 58.000 -0.057 0.000 0.936 89 F CB 1.442 40.395 39.000 -0.079 0.000 1.219 89 F HN -0.058 nan 8.300 nan 0.000 0.445 90 N N 3.292 121.336 118.700 -1.093 0.000 2.284 90 N HA 0.222 4.961 4.740 -0.001 0.000 0.300 90 N C -0.115 174.776 175.510 -1.032 0.000 1.047 90 N CA -0.418 52.196 53.050 -0.727 0.000 0.821 90 N CB 2.210 40.425 38.487 -0.453 0.000 1.337 90 N HN 0.573 nan 8.380 nan 0.000 0.482 91 S N 0.630 116.107 115.700 -0.371 0.000 2.453 91 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 91 S C 0.214 174.918 174.600 0.173 0.000 1.005 91 S CA 0.580 58.672 58.200 -0.180 0.000 0.949 91 S CB -0.059 62.925 63.200 -0.359 0.000 0.774 91 S HN 0.526 nan 8.310 nan 0.000 0.510 92 F N 0.697 120.829 119.950 0.305 0.000 2.480 92 F HA 0.683 5.209 4.527 -0.001 0.000 0.329 92 F C 0.203 176.148 175.800 0.243 0.000 1.091 92 F CA -0.431 57.816 58.000 0.412 0.000 0.972 92 F CB 1.390 40.670 39.000 0.466 0.000 1.150 92 F HN -0.001 nan 8.300 nan 0.000 0.467 93 G N 4.640 112.992 108.800 -0.747 0.000 2.684 93 G HA2 0.640 4.600 3.960 -0.001 0.000 0.290 93 G HA3 0.640 4.600 3.960 -0.001 0.000 0.290 93 G C -1.942 172.485 174.900 -0.789 0.000 1.425 93 G CA -1.129 43.652 45.100 -0.531 0.000 0.822 93 G HN 0.661 nan 8.290 nan 0.000 0.482 94 R N -0.596 119.608 120.500 -0.494 0.000 2.744 94 R HA 0.828 5.168 4.340 -0.001 0.000 0.279 94 R C -1.195 174.624 176.300 -0.802 0.000 0.977 94 R CA -0.738 55.063 56.100 -0.499 0.000 0.906 94 R CB 2.392 32.679 30.300 -0.021 0.000 1.197 94 R HN 0.601 nan 8.270 nan 0.000 0.463 95 T N -0.415 113.652 114.554 -0.811 0.000 2.762 95 T HA 0.790 5.140 4.350 -0.001 0.000 0.301 95 T C -1.850 172.650 174.700 -0.334 0.000 1.299 95 T CA -0.343 61.250 62.100 -0.845 0.000 1.005 95 T CB 1.950 70.486 68.868 -0.553 0.000 1.377 95 T HN 0.757 nan 8.240 nan 0.000 0.504 96 A N 0.989 123.814 122.820 0.007 0.000 2.610 96 A HA 0.776 5.095 4.320 -0.001 0.000 0.291 96 A C -0.285 177.463 177.584 0.273 0.000 1.086 96 A CA -0.405 51.791 52.037 0.265 0.000 0.677 96 A CB 1.049 20.409 19.000 0.599 0.000 1.278 96 A HN 1.135 nan 8.150 nan 0.000 0.414 97 T N -0.313 114.399 114.554 0.263 0.000 2.882 97 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 97 T C 0.498 175.220 174.700 0.036 0.000 0.992 97 T CA 0.292 62.517 62.100 0.209 0.000 1.076 97 T CB 0.686 69.696 68.868 0.236 0.000 0.961 97 T HN 1.582 nan 8.240 nan 0.000 0.490 98 T N 1.063 115.625 114.554 0.013 0.000 2.928 98 T HA 0.151 4.501 4.350 -0.001 0.000 0.305 98 T C 0.640 175.340 174.700 -0.001 0.000 1.035 98 T CA -0.605 61.446 62.100 -0.081 0.000 1.145 98 T CB -0.133 68.731 68.868 -0.006 0.000 0.963 98 T HN 0.428 nan 8.240 nan 0.000 0.545 99 F N 1.507 121.475 119.950 0.031 0.000 2.451 99 F HA 0.028 4.555 4.527 -0.001 0.000 0.299 99 F C 2.020 177.834 175.800 0.023 0.000 1.101 99 F CA 0.425 58.436 58.000 0.018 0.000 1.436 99 F CB -0.600 38.395 39.000 -0.007 0.000 1.074 99 F HN 0.730 nan 8.300 nan 0.000 0.553 100 D N -0.128 120.370 120.400 0.164 0.000 2.648 100 D HA 0.085 4.725 4.640 -0.001 0.000 0.261 100 D C 2.146 178.488 176.300 0.071 0.000 1.261 100 D CA 0.834 54.897 54.000 0.104 0.000 1.011 100 D CB -0.925 39.923 40.800 0.080 0.000 1.092 100 D HN 0.105 nan 8.370 nan 0.000 0.417 101 A N 0.327 123.177 122.820 0.050 0.000 2.066 101 A HA 0.298 4.617 4.320 -0.001 0.000 0.218 101 A C 1.984 179.582 177.584 0.023 0.000 1.157 101 A CA 1.826 53.882 52.037 0.031 0.000 0.670 101 A CB -1.029 17.983 19.000 0.019 0.000 0.804 101 A HN 0.759 nan 8.150 nan 0.000 0.453 102 G N -0.800 108.024 108.800 0.039 0.000 2.179 102 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 102 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 102 G C -0.053 174.856 174.900 0.015 0.000 1.010 102 G CA 0.659 45.782 45.100 0.039 0.000 0.736 102 G HN 0.778 nan 8.290 nan 0.000 0.513 103 E N -0.000 120.201 120.200 0.002 0.000 2.195 103 E HA 0.624 4.974 4.350 -0.001 0.000 0.271 103 E C 0.630 177.233 176.600 0.005 0.000 0.923 103 E CA -1.383 54.973 56.400 -0.073 0.000 0.790 103 E CB 0.937 30.568 29.700 -0.114 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.402 104 W N 2.517 123.811 121.300 -0.010 0.000 2.647 104 W HA 0.671 5.331 4.660 -0.000 0.000 0.353 104 W C -1.052 175.435 176.519 -0.054 0.000 1.080 104 W CA -0.921 56.405 57.345 -0.033 0.000 1.208 104 W CB 0.801 30.232 29.460 -0.049 0.000 1.396 104 W HN 0.561 nan 8.180 nan 0.000 0.573 105 T N -0.061 114.640 114.554 0.244 0.000 2.883 105 T HA 0.699 5.049 4.350 -0.001 0.000 0.301 105 T C -1.870 172.852 174.700 0.037 0.000 1.158 105 T CA -0.753 61.372 62.100 0.041 0.000 1.007 105 T CB 2.237 71.052 68.868 -0.088 0.000 1.186 105 T HN 0.498 nan 8.240 nan 0.000 0.499 106 L N 1.586 122.741 121.223 -0.114 0.000 2.482 106 L HA 0.526 4.866 4.340 -0.001 0.000 0.263 106 L C -1.462 175.183 176.870 -0.375 0.000 0.957 106 L CA -0.477 54.256 54.840 -0.178 0.000 0.836 106 L CB 2.149 44.246 42.059 0.064 0.000 1.324 106 L HN 0.880 nan 8.230 nan 0.000 0.406 107 H N 2.966 122.073 119.070 0.061 0.000 2.595 107 H HA 0.651 5.206 4.556 -0.000 0.000 0.313 107 H C -0.506 174.873 175.328 0.084 0.000 1.023 107 H CA -0.201 55.899 56.048 0.088 0.000 1.218 107 H CB 1.881 31.697 29.762 0.089 0.000 1.403 107 H HN 0.638 nan 8.280 nan 0.000 0.477 108 T N 1.520 116.171 114.554 0.162 0.000 2.612 108 T HA 0.479 4.829 4.350 -0.001 0.000 0.296 108 T C -1.022 173.698 174.700 0.033 0.000 1.148 108 T CA -0.379 61.807 62.100 0.143 0.000 1.077 108 T CB 1.095 70.047 68.868 0.140 0.000 1.591 108 T HN 0.370 nan 8.240 nan 0.000 0.479 109 V N 0.271 120.165 119.914 -0.034 0.000 2.960 109 V HA 0.762 4.881 4.120 -0.001 0.000 0.315 109 V C -0.374 175.601 176.094 -0.198 0.000 1.087 109 V CA -1.088 61.074 62.300 -0.230 0.000 0.982 109 V CB 1.556 33.097 31.823 -0.468 0.000 1.039 109 V HN 0.959 nan 8.190 nan 0.000 0.437 110 K N 4.168 124.410 120.400 -0.264 0.000 2.412 110 K HA 0.358 4.678 4.320 -0.001 0.000 0.284 110 K C -2.293 174.085 176.600 -0.369 0.000 1.046 110 K CA -1.437 54.611 56.287 -0.399 0.000 0.999 110 K CB 0.639 32.838 32.500 -0.502 0.000 0.941 110 K HN 0.702 nan 8.250 nan 0.000 0.474 111 P HA 0.047 nan 4.420 nan 0.000 0.271 111 P C -0.150 176.962 177.300 -0.315 0.000 1.218 111 P CA -0.280 62.619 63.100 -0.335 0.000 0.780 111 P CB 1.045 32.562 31.700 -0.306 0.000 0.901 112 G N 1.506 110.111 108.800 -0.325 0.000 2.580 112 G HA2 0.354 4.313 3.960 -0.001 0.000 0.278 112 G HA3 0.354 4.313 3.960 -0.001 0.000 0.278 112 G C -0.476 174.294 174.900 -0.215 0.000 1.212 112 G CA -0.598 44.354 45.100 -0.246 0.000 0.939 112 G HN 0.367 nan 8.290 nan 0.000 0.513 113 V N 0.249 120.082 119.914 -0.135 0.000 2.555 113 V HA 0.361 4.481 4.120 -0.001 0.000 0.286 113 V C 0.666 176.721 176.094 -0.064 0.000 1.044 113 V CA -0.198 62.060 62.300 -0.070 0.000 1.026 113 V CB 0.858 32.665 31.823 -0.027 0.000 0.981 113 V HN 0.702 nan 8.190 nan 0.000 0.480 114 V N 2.796 122.705 119.914 -0.009 0.000 2.864 114 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 114 V C -0.396 175.740 176.094 0.071 0.000 1.073 114 V CA -1.094 61.226 62.300 0.032 0.000 0.956 114 V CB 2.258 34.127 31.823 0.076 0.000 1.023 114 V HN 0.700 nan 8.190 nan 0.000 0.435 115 N N 2.855 121.589 118.700 0.058 0.000 2.492 115 N HA 0.414 5.153 4.740 -0.001 0.000 0.289 115 N C -0.219 175.318 175.510 0.046 0.000 1.133 115 N CA -0.387 52.690 53.050 0.045 0.000 0.961 115 N CB 1.195 39.699 38.487 0.029 0.000 1.186 115 N HN 1.049 nan 8.380 nan 0.000 0.493 116 N N -0.219 118.497 118.700 0.026 0.000 2.366 116 N HA 0.213 4.953 4.740 -0.001 0.000 0.277 116 N C 0.753 176.267 175.510 0.006 0.000 1.275 116 N CA -0.252 52.802 53.050 0.006 0.000 0.964 116 N CB -0.138 38.341 38.487 -0.013 0.000 1.167 116 N HN 0.407 nan 8.380 nan 0.000 0.568 117 A N -0.671 122.146 122.820 -0.005 0.000 1.933 117 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 117 A C 2.053 179.638 177.584 0.002 0.000 1.175 117 A CA 2.051 54.087 52.037 -0.001 0.000 0.628 117 A CB -1.442 17.554 19.000 -0.007 0.000 0.814 117 A HN 0.882 nan 8.150 nan 0.000 0.444 118 A N -2.062 120.758 122.820 -0.000 0.000 2.206 118 A HA 0.386 4.706 4.320 -0.001 0.000 0.211 118 A C 1.843 179.430 177.584 0.005 0.000 1.158 118 A CA 1.333 53.371 52.037 0.002 0.000 0.761 118 A CB -0.827 18.173 19.000 -0.000 0.000 0.801 118 A HN 1.876 nan 8.150 nan 0.000 0.473 119 G N -2.069 106.736 108.800 0.007 0.000 2.176 119 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.232 119 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.232 119 G C 0.134 175.040 174.900 0.010 0.000 0.986 119 G CA 0.023 45.129 45.100 0.009 0.000 0.643 119 G HN 0.801 nan 8.290 nan 0.000 0.522 120 V N 2.521 122.441 119.914 0.010 0.000 2.498 120 V HA 0.464 4.584 4.120 -0.001 0.000 0.279 120 V C -1.562 174.544 176.094 0.020 0.000 1.048 120 V CA -1.514 60.793 62.300 0.011 0.000 0.967 120 V CB 1.340 33.167 31.823 0.007 0.000 0.988 120 V HN 0.161 nan 8.190 nan 0.000 0.473 121 P HA 0.261 nan 4.420 nan 0.000 0.276 121 P C -0.496 176.836 177.300 0.054 0.000 1.230 121 P CA -0.083 63.039 63.100 0.037 0.000 0.776 121 P CB 0.517 32.234 31.700 0.028 0.000 0.888 122 M N 1.907 121.559 119.600 0.086 0.000 2.409 122 M HA 0.511 4.991 4.480 -0.001 0.000 0.329 122 M C 0.655 177.073 176.300 0.196 0.000 1.180 122 M CA -0.797 54.581 55.300 0.129 0.000 1.053 122 M CB 1.559 34.234 32.600 0.126 0.000 1.586 122 M HN 0.320 nan 8.290 nan 0.000 0.461 123 A N 2.933 125.918 122.820 0.276 0.000 2.425 123 A HA 0.451 4.770 4.320 -0.001 0.000 0.242 123 A C -2.448 175.348 177.584 0.353 0.000 1.077 123 A CA -1.210 51.012 52.037 0.309 0.000 0.781 123 A CB -0.742 18.483 19.000 0.376 0.000 1.020 123 A HN 0.445 nan 8.150 nan 0.000 0.494 124 P HA 0.126 nan 4.420 nan 0.000 0.262 124 P C -0.605 176.756 177.300 0.102 0.000 1.182 124 P CA 1.033 64.194 63.100 0.102 0.000 0.761 124 P CB 0.216 31.950 31.700 0.057 0.000 0.795 125 H N 1.697 120.679 119.070 -0.147 0.000 3.014 125 H HA 0.523 5.078 4.556 -0.001 0.000 0.337 125 H C -1.435 173.742 175.328 -0.251 0.000 1.320 125 H CA -1.014 54.773 56.048 -0.435 0.000 1.128 125 H CB 0.754 29.974 29.762 -0.904 0.000 1.862 125 H HN 0.159 nan 8.280 nan 0.000 0.536 126 I N 2.181 122.597 120.570 -0.257 0.000 2.406 126 I HA 0.181 4.351 4.170 -0.001 0.000 0.290 126 I C -0.419 175.679 176.117 -0.032 0.000 0.999 126 I CA -0.855 60.359 61.300 -0.143 0.000 1.124 126 I CB 1.666 39.570 38.000 -0.159 0.000 1.289 126 I HN 0.376 nan 8.210 nan 0.000 0.441 127 N N 7.509 126.282 118.700 0.121 0.000 2.472 127 N HA 0.521 5.261 4.740 -0.001 0.000 0.277 127 N C -0.712 174.906 175.510 0.179 0.000 1.081 127 N CA -0.078 53.097 53.050 0.209 0.000 0.973 127 N CB 2.142 40.825 38.487 0.326 0.000 1.105 127 N HN 0.450 nan 8.380 nan 0.000 0.470 128 I N 0.749 121.433 120.570 0.190 0.000 2.608 128 I HA 0.217 4.387 4.170 -0.001 0.000 0.295 128 I C -0.276 175.954 176.117 0.189 0.000 1.049 128 I CA -0.600 60.771 61.300 0.118 0.000 1.063 128 I CB 1.928 39.959 38.000 0.052 0.000 1.248 128 I HN 0.237 nan 8.210 nan 0.000 0.424 129 S N 6.001 121.752 115.700 0.086 0.000 2.596 129 S HA 0.520 4.989 4.470 -0.001 0.000 0.318 129 S C -0.801 173.677 174.600 -0.202 0.000 1.097 129 S CA -0.439 57.736 58.200 -0.040 0.000 1.080 129 S CB 1.532 64.757 63.200 0.041 0.000 0.991 129 S HN 0.388 nan 8.310 nan 0.000 0.471 130 L N 4.478 125.505 121.223 -0.326 0.000 2.282 130 L HA 0.744 5.084 4.340 -0.001 0.000 0.288 130 L C -1.700 174.929 176.870 -0.402 0.000 1.033 130 L CA -0.098 54.597 54.840 -0.242 0.000 0.807 130 L CB 0.095 42.080 42.059 -0.123 0.000 1.209 130 L HN 0.501 nan 8.230 nan 0.000 0.423 131 F N 4.244 124.217 119.950 0.039 0.000 2.561 131 F HA 0.934 5.460 4.527 -0.001 0.000 0.321 131 F C 0.265 176.117 175.800 0.087 0.000 1.065 131 F CA -0.122 57.935 58.000 0.096 0.000 0.934 131 F CB 2.106 41.244 39.000 0.230 0.000 1.215 131 F HN 0.740 nan 8.300 nan 0.000 0.471 132 A N 1.631 124.587 122.820 0.228 0.000 2.517 132 A HA 0.490 4.809 4.320 -0.001 0.000 0.296 132 A C -1.151 176.473 177.584 0.067 0.000 0.983 132 A CA -1.078 51.040 52.037 0.136 0.000 0.634 132 A CB 0.945 20.015 19.000 0.117 0.000 1.341 132 A HN 0.844 nan 8.150 nan 0.000 0.438 133 R N 0.447 120.966 120.500 0.033 0.000 2.585 133 R HA 0.370 4.710 4.340 -0.001 0.000 0.275 133 R C 1.179 177.480 176.300 0.002 0.000 1.018 133 R CA 1.902 57.997 56.100 -0.008 0.000 1.072 133 R CB 0.025 30.301 30.300 -0.042 0.000 0.953 133 R HN 2.557 nan 8.270 nan 0.000 0.419 134 G N 3.648 112.444 108.800 -0.007 0.000 2.199 134 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 134 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 134 G C 0.134 175.023 174.900 -0.019 0.000 0.982 134 G CA 0.274 45.369 45.100 -0.009 0.000 0.632 134 G HN 0.584 nan 8.290 nan 0.000 0.529 135 I N 1.762 122.322 120.570 -0.017 0.000 2.371 135 I HA 0.259 4.429 4.170 -0.001 0.000 0.282 135 I C 0.989 177.091 176.117 -0.024 0.000 1.031 135 I CA -0.995 60.279 61.300 -0.045 0.000 1.180 135 I CB 1.154 39.113 38.000 -0.068 0.000 1.336 135 I HN -0.071 nan 8.210 nan 0.000 0.467 136 N N 5.195 123.870 118.700 -0.041 0.000 2.142 136 N HA 0.015 4.755 4.740 -0.001 0.000 0.186 136 N C 0.348 175.849 175.510 -0.015 0.000 1.023 136 N CA 1.380 54.416 53.050 -0.023 0.000 0.852 136 N CB 0.628 39.096 38.487 -0.032 0.000 0.998 136 N HN 0.521 nan 8.380 nan 0.000 0.424 137 I N 1.553 122.080 120.570 -0.071 0.000 2.569 137 I HA 0.083 4.253 4.170 -0.001 0.000 0.290 137 I C -0.380 175.583 176.117 -0.257 0.000 1.088 137 I CA -0.900 60.336 61.300 -0.108 0.000 1.047 137 I CB 1.461 39.366 38.000 -0.157 0.000 1.237 137 I HN 0.144 nan 8.210 nan 0.000 0.421 138 H N 6.697 125.556 119.070 -0.351 0.000 2.948 138 H HA 0.159 4.715 4.556 -0.001 0.000 0.351 138 H C -1.303 173.628 175.328 -0.662 0.000 1.079 138 H CA -0.161 55.475 56.048 -0.686 0.000 1.407 138 H CB 0.418 29.353 29.762 -1.378 0.000 1.373 138 H HN 0.482 nan 8.280 nan 0.000 0.605 139 L N 3.526 124.369 121.223 -0.632 0.000 2.289 139 L HA 0.229 4.568 4.340 -0.001 0.000 0.285 139 L C 0.415 177.065 176.870 -0.366 0.000 1.049 139 L CA -0.582 53.888 54.840 -0.617 0.000 0.804 139 L CB 0.895 42.375 42.059 -0.965 0.000 1.195 139 L HN 0.580 nan 8.230 nan 0.000 0.428 140 H N 1.557 120.646 119.070 0.033 0.000 2.467 140 H HA 0.476 5.032 4.556 -0.001 0.000 0.326 140 H C -0.401 175.238 175.328 0.519 0.000 1.094 140 H CA -0.214 56.009 56.048 0.292 0.000 1.253 140 H CB 2.314 32.311 29.762 0.391 0.000 1.439 140 H HN 0.501 nan 8.280 nan 0.000 0.479 141 T N 2.007 116.942 114.554 0.636 0.000 2.754 141 T HA 0.497 4.847 4.350 -0.001 0.000 0.296 141 T C -0.886 174.117 174.700 0.504 0.000 1.205 141 T CA -0.761 61.675 62.100 0.562 0.000 1.009 141 T CB 1.979 71.081 68.868 0.391 0.000 1.368 141 T HN 0.610 nan 8.240 nan 0.000 0.509 142 R N 0.854 121.623 120.500 0.448 0.000 2.744 142 R HA 0.659 4.999 4.340 -0.001 0.000 0.279 142 R C -1.358 174.867 176.300 -0.124 0.000 0.977 142 R CA -0.837 55.359 56.100 0.160 0.000 0.906 142 R CB 2.106 32.495 30.300 0.149 0.000 1.197 142 R HN 0.515 nan 8.270 nan 0.000 0.463 143 L N 2.955 123.901 121.223 -0.462 0.000 2.305 143 L HA 0.509 4.849 4.340 -0.001 0.000 0.284 143 L C -1.528 174.850 176.870 -0.819 0.000 1.013 143 L CA -0.548 53.773 54.840 -0.865 0.000 0.819 143 L CB 0.648 42.065 42.059 -1.071 0.000 1.227 143 L HN 0.570 nan 8.230 nan 0.000 0.417 144 Y N 3.538 123.491 120.300 -0.578 0.000 2.567 144 Y HA 0.539 5.088 4.550 -0.001 0.000 0.333 144 Y C -0.623 174.887 175.900 -0.649 0.000 1.106 144 Y CA -0.358 57.467 58.100 -0.460 0.000 1.157 144 Y CB 1.738 40.122 38.460 -0.126 0.000 1.277 144 Y HN 0.360 nan 8.280 nan 0.000 0.490 145 F N 1.069 121.032 119.950 0.021 0.000 2.436 145 F HA 0.204 4.731 4.527 -0.000 0.000 0.340 145 F C 1.007 176.855 175.800 0.080 0.000 1.113 145 F CA -1.180 56.762 58.000 -0.096 0.000 1.022 145 F CB 1.051 39.867 39.000 -0.307 0.000 1.128 145 F HN 0.568 nan 8.300 nan 0.000 0.466 146 D N 0.358 120.948 120.400 0.315 0.000 2.309 146 D HA -0.191 4.449 4.640 -0.001 0.000 0.212 146 D C 0.772 177.206 176.300 0.222 0.000 0.968 146 D CA 1.012 55.158 54.000 0.242 0.000 0.882 146 D CB -0.443 40.486 40.800 0.214 0.000 0.918 146 D HN 0.574 nan 8.370 nan 0.000 0.503 147 D N -0.127 120.443 120.400 0.283 0.000 2.395 147 D HA -0.018 4.621 4.640 -0.001 0.000 0.226 147 D C 0.263 176.650 176.300 0.145 0.000 1.146 147 D CA -0.097 54.019 54.000 0.193 0.000 0.830 147 D CB -0.126 40.798 40.800 0.207 0.000 0.958 147 D HN 0.115 nan 8.370 nan 0.000 0.501 148 E N 0.066 120.362 120.200 0.160 0.000 2.995 148 E HA 0.284 4.634 4.350 -0.001 0.000 0.203 148 E C 1.231 177.893 176.600 0.104 0.000 0.980 148 E CA -0.215 56.260 56.400 0.125 0.000 1.172 148 E CB 1.000 30.798 29.700 0.164 0.000 1.088 148 E HN 0.268 nan 8.360 nan 0.000 0.463 149 A N 0.914 123.786 122.820 0.087 0.000 1.940 149 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 149 A C 2.145 179.753 177.584 0.039 0.000 1.190 149 A CA 1.751 53.823 52.037 0.057 0.000 0.647 149 A CB -0.310 18.719 19.000 0.049 0.000 0.821 149 A HN 0.264 nan 8.150 nan 0.000 0.457 150 Q N -1.185 118.639 119.800 0.039 0.000 2.030 150 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 150 Q C 2.506 178.524 176.000 0.030 0.000 0.986 150 Q CA 1.692 57.512 55.803 0.028 0.000 0.843 150 Q CB -0.363 28.389 28.738 0.024 0.000 0.904 150 Q HN 0.719 nan 8.270 nan 0.000 0.420 151 A N 1.070 123.917 122.820 0.046 0.000 1.898 151 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 151 A C 1.708 179.325 177.584 0.054 0.000 1.181 151 A CA 1.532 53.603 52.037 0.057 0.000 0.620 151 A CB -0.532 18.516 19.000 0.080 0.000 0.819 151 A HN 0.327 nan 8.150 nan 0.000 0.442 152 N N 0.684 119.415 118.700 0.051 0.000 2.205 152 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 152 N C 1.682 177.156 175.510 -0.059 0.000 1.015 152 N CA 1.498 54.535 53.050 -0.021 0.000 0.862 152 N CB -0.520 37.956 38.487 -0.019 0.000 0.986 152 N HN 0.488 nan 8.380 nan 0.000 0.429 153 A N 0.530 123.337 122.820 -0.022 0.000 2.066 153 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 153 A C 1.746 179.316 177.584 -0.022 0.000 1.157 153 A CA 1.074 53.096 52.037 -0.025 0.000 0.670 153 A CB 0.012 19.007 19.000 -0.009 0.000 0.804 153 A HN 0.160 nan 8.150 nan 0.000 0.453 154 K N -1.266 119.128 120.400 -0.011 0.000 2.373 154 K HA 0.132 4.452 4.320 -0.001 0.000 0.202 154 K C -0.131 176.467 176.600 -0.003 0.000 1.025 154 K CA -0.254 56.031 56.287 -0.004 0.000 1.115 154 K CB 0.053 32.557 32.500 0.007 0.000 0.858 154 K HN 0.396 nan 8.250 nan 0.000 0.525 155 C N 3.885 123.176 119.300 -0.015 0.000 2.648 155 C HA 0.093 4.553 4.460 -0.001 0.000 0.415 155 C C -0.828 174.148 174.990 -0.024 0.000 1.366 155 C CA -1.690 57.324 59.018 -0.007 0.000 1.756 155 C CB 0.428 28.148 27.740 -0.033 0.000 2.549 155 C HN 0.320 nan 8.230 nan 0.000 0.597 156 P HA -0.090 nan 4.420 nan 0.000 0.220 156 P C 1.480 178.761 177.300 -0.032 0.000 1.148 156 P CA 1.401 64.490 63.100 -0.019 0.000 0.803 156 P CB 0.031 31.722 31.700 -0.015 0.000 0.782 157 V N -0.091 119.795 119.914 -0.047 0.000 2.302 157 V HA -0.156 3.963 4.120 -0.001 0.000 0.243 157 V C 2.607 178.686 176.094 -0.025 0.000 1.036 157 V CA 1.186 63.443 62.300 -0.072 0.000 1.020 157 V CB -1.320 30.404 31.823 -0.166 0.000 0.657 157 V HN -0.012 nan 8.190 nan 0.000 0.453 158 L N 0.859 122.035 121.223 -0.078 0.000 2.079 158 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 158 L C 2.100 178.940 176.870 -0.051 0.000 1.081 158 L CA 1.788 56.551 54.840 -0.128 0.000 0.752 158 L CB -1.126 40.716 42.059 -0.362 0.000 0.896 158 L HN 0.381 nan 8.230 nan 0.000 0.433 159 N N -0.879 117.796 118.700 -0.041 0.000 2.550 159 N HA -0.071 4.668 4.740 -0.001 0.000 0.186 159 N C 1.660 177.172 175.510 0.004 0.000 1.110 159 N CA 0.572 53.610 53.050 -0.020 0.000 0.912 159 N CB 0.119 38.593 38.487 -0.021 0.000 0.968 159 N HN 0.405 nan 8.380 nan 0.000 0.448 160 L N 0.616 121.854 121.223 0.025 0.000 2.418 160 L HA 0.154 4.494 4.340 -0.001 0.000 0.218 160 L C 0.633 177.543 176.870 0.067 0.000 1.125 160 L CA 0.244 55.112 54.840 0.048 0.000 0.835 160 L CB 0.093 42.188 42.059 0.060 0.000 0.953 160 L HN 0.010 nan 8.230 nan 0.000 0.454 161 I N 0.273 120.885 120.570 0.070 0.000 2.436 161 I HA -0.042 4.128 4.170 -0.001 0.000 0.289 161 I C 1.382 177.510 176.117 0.019 0.000 1.083 161 I CA 0.042 61.373 61.300 0.052 0.000 1.372 161 I CB 0.928 38.951 38.000 0.040 0.000 1.408 161 I HN 0.161 nan 8.210 nan 0.000 0.516 162 E N 4.122 124.331 120.200 0.016 0.000 2.035 162 E HA -0.202 4.148 4.350 -0.001 0.000 0.204 162 E C 0.369 176.968 176.600 -0.003 0.000 1.025 162 E CA 1.249 57.653 56.400 0.006 0.000 0.835 162 E CB 0.117 29.821 29.700 0.006 0.000 0.764 162 E HN 0.553 nan 8.360 nan 0.000 0.457 163 Q N 0.204 119.998 119.800 -0.009 0.000 2.307 163 Q HA 0.085 4.424 4.340 -0.001 0.000 0.259 163 Q C -1.892 174.096 176.000 -0.020 0.000 0.998 163 Q CA -1.527 54.267 55.803 -0.015 0.000 0.923 163 Q CB 1.030 29.757 28.738 -0.019 0.000 1.196 163 Q HN 0.055 nan 8.270 nan 0.000 0.416 164 P HA -0.217 nan 4.420 nan 0.000 0.216 164 P C 0.682 177.967 177.300 -0.026 0.000 1.150 164 P CA 1.439 64.526 63.100 -0.022 0.000 0.843 164 P CB 0.478 32.168 31.700 -0.018 0.000 0.787 165 Q N -0.995 118.790 119.800 -0.024 0.000 2.226 165 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 165 Q C 2.034 178.013 176.000 -0.035 0.000 0.975 165 Q CA 1.231 57.018 55.803 -0.027 0.000 0.866 165 Q CB -0.609 28.114 28.738 -0.026 0.000 0.915 165 Q HN 0.313 nan 8.270 nan 0.000 0.440 166 R N 0.063 120.539 120.500 -0.041 0.000 2.153 166 R HA 0.093 4.433 4.340 -0.001 0.000 0.218 166 R C 2.010 178.276 176.300 -0.057 0.000 1.072 166 R CA 0.562 56.628 56.100 -0.058 0.000 0.990 166 R CB -0.026 30.235 30.300 -0.065 0.000 0.889 166 R HN 0.198 nan 8.270 nan 0.000 0.452 167 R N 0.881 121.354 120.500 -0.045 0.000 2.152 167 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 167 R C 1.790 178.068 176.300 -0.036 0.000 1.117 167 R CA 1.179 57.250 56.100 -0.049 0.000 0.981 167 R CB -0.062 30.200 30.300 -0.063 0.000 0.870 167 R HN 0.311 nan 8.270 nan 0.000 0.451 168 E N -0.341 119.844 120.200 -0.024 0.000 2.204 168 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 168 E C 1.795 178.409 176.600 0.024 0.000 0.989 168 E CA 1.575 57.974 56.400 -0.000 0.000 0.824 168 E CB 0.069 29.766 29.700 -0.006 0.000 0.756 168 E HN 0.449 nan 8.360 nan 0.000 0.477 169 T N -1.086 113.467 114.554 -0.002 0.000 3.007 169 T HA -0.065 4.285 4.350 -0.001 0.000 0.270 169 T C 1.616 176.394 174.700 0.129 0.000 1.107 169 T CA 0.595 62.691 62.100 -0.008 0.000 1.118 169 T CB -0.095 68.713 68.868 -0.100 0.000 0.889 169 T HN 0.098 nan 8.240 nan 0.000 0.506 170 L N 0.081 121.413 121.223 0.182 0.000 2.592 170 L HA 0.440 4.780 4.340 -0.001 0.000 0.227 170 L C 0.348 177.415 176.870 0.329 0.000 1.127 170 L CA -0.017 55.031 54.840 0.346 0.000 0.884 170 L CB -0.111 42.106 42.059 0.264 0.000 1.065 170 L HN 0.293 nan 8.230 nan 0.000 0.457 171 I N 0.839 121.561 120.570 0.252 0.000 2.307 171 I HA 0.290 4.460 4.170 -0.001 0.000 0.289 171 I C 0.642 176.904 176.117 0.242 0.000 1.021 171 I CA -0.388 61.024 61.300 0.187 0.000 1.224 171 I CB 1.350 39.420 38.000 0.117 0.000 1.376 171 I HN -0.061 nan 8.210 nan 0.000 0.470 172 A N 5.188 128.112 122.820 0.175 0.000 2.440 172 A HA 0.571 4.891 4.320 -0.001 0.000 0.251 172 A C 0.419 178.192 177.584 0.314 0.000 1.089 172 A CA -0.417 51.772 52.037 0.253 0.000 0.779 172 A CB 0.155 19.169 19.000 0.024 0.000 1.022 172 A HN 0.739 nan 8.150 nan 0.000 0.492 173 K N 2.954 123.538 120.400 0.307 0.000 2.264 173 K HA 0.427 4.747 4.320 -0.001 0.000 0.277 173 K C 0.209 176.953 176.600 0.240 0.000 1.067 173 K CA -0.536 55.899 56.287 0.246 0.000 0.900 173 K CB 0.357 32.942 32.500 0.140 0.000 1.124 173 K HN 0.914 nan 8.250 nan 0.000 0.469 174 R N 1.163 121.786 120.500 0.204 0.000 2.623 174 R HA 0.372 4.712 4.340 -0.001 0.000 0.271 174 R C 0.175 176.393 176.300 -0.137 0.000 1.043 174 R CA 0.836 56.820 56.100 -0.193 0.000 1.083 174 R CB -0.140 30.043 30.300 -0.196 0.000 0.974 174 R HN 1.016 nan 8.270 nan 0.000 0.436 175 C N 0.200 119.369 119.300 -0.218 0.000 3.251 175 C HA 0.676 5.136 4.460 -0.001 0.000 0.376 175 C C -1.055 173.853 174.990 -0.137 0.000 1.791 175 C CA -0.995 57.952 59.018 -0.119 0.000 1.163 175 C CB 1.369 29.072 27.740 -0.061 0.000 2.128 175 C HN 0.895 nan 8.230 nan 0.000 0.429 176 E N -0.344 119.808 120.200 -0.080 0.000 2.308 176 E HA 0.688 5.038 4.350 -0.001 0.000 0.275 176 E C -1.965 174.614 176.600 -0.034 0.000 0.890 176 E CA -0.400 55.963 56.400 -0.061 0.000 0.754 176 E CB 2.327 31.998 29.700 -0.049 0.000 1.207 176 E HN 0.640 nan 8.360 nan 0.000 0.426 177 V N 4.524 124.426 119.914 -0.020 0.000 2.407 177 V HA 0.230 4.349 4.120 -0.001 0.000 0.291 177 V C -0.683 175.415 176.094 0.006 0.000 1.018 177 V CA -0.652 61.645 62.300 -0.004 0.000 0.842 177 V CB 1.675 33.500 31.823 0.004 0.000 0.996 177 V HN 0.929 nan 8.190 nan 0.000 0.426 178 D N 4.313 124.716 120.400 0.005 0.000 2.689 178 D HA -0.190 4.450 4.640 -0.001 0.000 0.237 178 D C 1.291 177.593 176.300 0.003 0.000 1.148 178 D CA 1.450 55.454 54.000 0.007 0.000 0.656 178 D CB -0.847 39.962 40.800 0.015 0.000 1.050 178 D HN 1.421 nan 8.370 nan 0.000 0.426 179 G N -0.127 108.671 108.800 -0.004 0.000 2.258 179 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.274 179 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.274 179 G C 0.237 175.134 174.900 -0.006 0.000 1.021 179 G CA 1.092 46.187 45.100 -0.008 0.000 0.798 179 G HN 0.619 nan 8.290 nan 0.000 0.507 180 K N 0.456 120.855 120.400 -0.002 0.000 2.324 180 K HA 0.644 4.964 4.320 -0.001 0.000 0.253 180 K C 0.366 176.959 176.600 -0.012 0.000 0.932 180 K CA -0.420 55.872 56.287 0.008 0.000 0.799 180 K CB 1.027 33.548 32.500 0.036 0.000 1.154 180 K HN -0.006 nan 8.250 nan 0.000 0.425 181 T N 2.787 117.330 114.554 -0.018 0.000 2.784 181 T HA 0.447 4.797 4.350 -0.001 0.000 0.291 181 T C -0.338 174.319 174.700 -0.071 0.000 0.942 181 T CA 0.059 62.112 62.100 -0.079 0.000 1.161 181 T CB 0.234 69.066 68.868 -0.060 0.000 0.885 181 T HN 0.604 nan 8.240 nan 0.000 0.534 182 A N 3.688 126.416 122.820 -0.155 0.000 2.413 182 A HA 0.803 5.122 4.320 -0.001 0.000 0.307 182 A C -1.550 175.916 177.584 -0.197 0.000 1.087 182 A CA -0.889 51.102 52.037 -0.077 0.000 0.750 182 A CB 1.263 20.241 19.000 -0.036 0.000 1.296 182 A HN 0.752 nan 8.150 nan 0.000 0.423 183 Y N 0.100 120.450 120.300 0.083 0.000 2.373 183 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 183 Y C 0.278 176.217 175.900 0.065 0.000 0.979 183 Y CA -0.479 57.691 58.100 0.117 0.000 1.080 183 Y CB 1.951 40.540 38.460 0.216 0.000 1.190 183 Y HN 0.781 nan 8.280 nan 0.000 0.446 184 R N 3.240 123.865 120.500 0.209 0.000 2.265 184 R HA 0.529 4.869 4.340 -0.001 0.000 0.319 184 R C -1.932 174.506 176.300 0.231 0.000 1.006 184 R CA -0.491 55.675 56.100 0.110 0.000 0.880 184 R CB 0.562 30.887 30.300 0.042 0.000 1.077 184 R HN 0.668 nan 8.270 nan 0.000 0.454 185 F N 4.707 124.666 119.950 0.016 0.000 2.771 185 F HA 0.323 4.850 4.527 -0.001 0.000 0.365 185 F C -1.283 174.612 175.800 0.160 0.000 1.169 185 F CA -0.944 57.119 58.000 0.106 0.000 1.093 185 F CB 0.917 40.021 39.000 0.174 0.000 1.363 185 F HN 0.510 nan 8.300 nan 0.000 0.496 186 D N 5.844 126.071 120.400 -0.287 0.000 2.255 186 D HA 0.419 5.059 4.640 -0.001 0.000 0.249 186 D C -0.050 176.004 176.300 -0.410 0.000 1.078 186 D CA 0.229 54.126 54.000 -0.171 0.000 0.896 186 D CB 2.173 43.000 40.800 0.045 0.000 1.194 186 D HN 0.405 nan 8.370 nan 0.000 0.429 187 I N 1.978 122.485 120.570 -0.106 0.000 2.362 187 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 187 I C 0.246 176.437 176.117 0.122 0.000 0.994 187 I CA -0.664 60.601 61.300 -0.058 0.000 1.158 187 I CB 1.184 39.248 38.000 0.106 0.000 1.315 187 I HN -0.042 nan 8.210 nan 0.000 0.451 188 R N 6.361 126.898 120.500 0.062 0.000 2.239 188 R HA 0.443 4.783 4.340 -0.001 0.000 0.332 188 R C 0.741 177.139 176.300 0.163 0.000 0.988 188 R CA -0.481 55.691 56.100 0.120 0.000 0.859 188 R CB 1.503 31.815 30.300 0.019 0.000 1.148 188 R HN 0.688 nan 8.270 nan 0.000 0.482 189 I N 0.877 121.589 120.570 0.236 0.000 2.286 189 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 189 I C 1.029 177.288 176.117 0.237 0.000 1.115 189 I CA 1.487 62.968 61.300 0.301 0.000 1.392 189 I CB 0.082 38.166 38.000 0.139 0.000 1.065 189 I HN 0.537 nan 8.210 nan 0.000 0.418 190 Q N -0.474 119.403 119.800 0.129 0.000 2.418 190 Q HA 0.473 4.813 4.340 -0.001 0.000 0.282 190 Q C -0.345 175.674 176.000 0.032 0.000 1.044 190 Q CA 0.062 55.910 55.803 0.074 0.000 0.813 190 Q CB 2.257 31.025 28.738 0.050 0.000 1.428 190 Q HN 0.289 nan 8.270 nan 0.000 0.402 191 G N 2.084 110.891 108.800 0.011 0.000 2.527 191 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.227 191 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.227 191 G C -0.664 174.219 174.900 -0.028 0.000 1.291 191 G CA -0.073 45.019 45.100 -0.013 0.000 0.904 191 G HN 0.871 nan 8.290 nan 0.000 0.577 192 E N 1.359 121.534 120.200 -0.042 0.000 2.606 192 E HA 0.363 4.713 4.350 -0.001 0.000 0.248 192 E C 1.318 177.879 176.600 -0.065 0.000 1.005 192 E CA 1.030 57.398 56.400 -0.053 0.000 0.946 192 E CB -0.566 29.097 29.700 -0.061 0.000 0.928 192 E HN 2.522 nan 8.360 nan 0.000 0.494 193 G N 3.731 112.493 108.800 -0.065 0.000 2.147 193 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.244 193 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.244 193 G C 0.081 174.928 174.900 -0.088 0.000 1.005 193 G CA 0.359 45.412 45.100 -0.078 0.000 0.713 193 G HN 0.734 nan 8.290 nan 0.000 0.515 194 E N 1.089 121.245 120.200 -0.073 0.000 2.558 194 E HA 0.251 4.601 4.350 -0.001 0.000 0.255 194 E C 0.724 177.213 176.600 -0.184 0.000 0.968 194 E CA 0.548 56.902 56.400 -0.077 0.000 0.939 194 E CB 0.230 29.910 29.700 -0.034 0.000 0.921 194 E HN 0.275 nan 8.360 nan 0.000 0.477 195 T N 3.209 117.581 114.554 -0.304 0.000 2.919 195 T HA 0.094 4.444 4.350 -0.001 0.000 0.302 195 T C -0.071 174.114 174.700 -0.857 0.000 1.031 195 T CA -0.732 61.044 62.100 -0.540 0.000 1.127 195 T CB 1.014 69.507 68.868 -0.625 0.000 0.952 195 T HN 0.267 nan 8.240 nan 0.000 0.540 196 V N 3.956 123.492 119.914 -0.629 0.000 2.521 196 V HA 0.219 4.339 4.120 -0.001 0.000 0.286 196 V C -0.351 175.192 176.094 -0.918 0.000 1.034 196 V CA 0.204 62.122 62.300 -0.636 0.000 1.045 196 V CB -0.565 30.967 31.823 -0.484 0.000 0.974 196 V HN 0.617 nan 8.190 nan 0.000 0.480 197 F N 4.654 124.376 119.950 -0.380 0.000 2.532 197 F HA 0.723 5.250 4.527 -0.000 0.000 0.321 197 F C -0.164 175.448 175.800 -0.314 0.000 1.089 197 F CA -0.961 56.867 58.000 -0.286 0.000 0.926 197 F CB 1.436 40.366 39.000 -0.117 0.000 1.168 197 F HN 0.263 nan 8.300 nan 0.000 0.459 198 F N 0.320 120.474 119.950 0.340 0.000 2.509 198 F HA 0.535 5.062 4.527 -0.001 0.000 0.334 198 F C -0.314 175.570 175.800 0.140 0.000 1.060 198 F CA -0.935 57.215 58.000 0.249 0.000 0.997 198 F CB 1.167 40.360 39.000 0.321 0.000 1.271 198 F HN 0.255 nan 8.300 nan 0.000 0.488 199 D N 0.514 121.101 120.400 0.313 0.000 2.757 199 D HA 0.547 5.186 4.640 -0.001 0.000 0.249 199 D C -1.277 175.077 176.300 0.090 0.000 1.168 199 D CA -0.239 53.779 54.000 0.031 0.000 0.870 199 D CB 1.232 42.051 40.800 0.033 0.000 1.411 199 D HN 0.302 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.929 119.950 -0.035 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574