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 3pce_1_F 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 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.003 0.000 0.726 2 I N 1.263 121.835 120.570 0.002 0.000 2.441 2 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 2 I C 0.343 176.461 176.117 0.002 0.000 1.049 2 I CA 0.032 61.334 61.300 0.002 0.000 1.381 2 I CB 0.325 38.327 38.000 0.003 0.000 1.409 2 I HN 0.282 nan 8.210 nan 0.000 0.523 3 E N 5.605 125.806 120.200 0.002 0.000 2.210 3 E HA 0.457 4.807 4.350 -0.001 0.000 0.266 3 E C -0.615 175.985 176.600 0.001 0.000 0.883 3 E CA -0.924 55.477 56.400 0.001 0.000 0.761 3 E CB 2.768 32.469 29.700 0.001 0.000 1.156 3 E HN 0.209 nan 8.360 nan 0.000 0.412 4 L N 1.310 122.534 121.223 0.002 0.000 2.569 4 L HA 0.382 4.721 4.340 -0.001 0.000 0.247 4 L C 0.429 177.299 176.870 0.001 0.000 1.135 4 L CA -0.584 54.257 54.840 0.001 0.000 0.812 4 L CB 0.163 42.223 42.059 0.002 0.000 1.431 4 L HN 0.442 nan 8.230 nan 0.000 0.499 5 L N 1.791 123.014 121.223 0.000 0.000 2.439 5 L HA 0.232 4.572 4.340 -0.001 0.000 0.269 5 L C -1.848 175.022 176.870 0.000 0.000 1.179 5 L CA -1.623 53.217 54.840 -0.000 0.000 0.828 5 L CB -0.044 42.015 42.059 -0.001 0.000 1.106 5 L HN 0.478 nan 8.230 nan 0.000 0.467 6 P HA 0.131 nan 4.420 nan 0.000 0.279 6 P C -0.629 176.672 177.300 0.001 0.000 1.239 6 P CA -0.547 62.553 63.100 0.000 0.000 0.789 6 P CB 0.731 32.431 31.700 -0.001 0.000 0.933 7 E N 1.264 121.466 120.200 0.002 0.000 2.415 7 E HA 0.063 4.413 4.350 -0.001 0.000 0.262 7 E C -0.480 176.123 176.600 0.005 0.000 1.038 7 E CA -0.183 56.220 56.400 0.005 0.000 0.921 7 E CB 0.392 30.097 29.700 0.009 0.000 0.950 7 E HN 0.341 nan 8.360 nan 0.000 0.438 8 T N 5.786 120.345 114.554 0.007 0.000 2.888 8 T HA 0.142 4.492 4.350 -0.001 0.000 0.301 8 T C -2.200 172.507 174.700 0.013 0.000 1.001 8 T CA -0.965 61.140 62.100 0.008 0.000 1.147 8 T CB 0.554 69.426 68.868 0.007 0.000 0.931 8 T HN 0.400 nan 8.240 nan 0.000 0.541 9 P HA 0.216 nan 4.420 nan 0.000 0.271 9 P C -0.189 177.123 177.300 0.020 0.000 1.216 9 P CA -0.392 62.713 63.100 0.009 0.000 0.776 9 P CB 0.544 32.245 31.700 0.002 0.000 0.881 10 S N 2.102 117.817 115.700 0.025 0.000 2.603 10 S HA 0.241 4.711 4.470 -0.001 0.000 0.268 10 S C -0.485 174.135 174.600 0.033 0.000 1.317 10 S CA -0.332 57.898 58.200 0.050 0.000 1.012 10 S CB -0.026 63.211 63.200 0.061 0.000 0.926 10 S HN 0.319 nan 8.310 nan 0.000 0.539 11 Q N 1.101 120.929 119.800 0.047 0.000 2.416 11 Q HA 0.273 4.612 4.340 -0.001 0.000 0.281 11 Q C -0.459 175.568 176.000 0.046 0.000 1.067 11 Q CA -0.623 55.197 55.803 0.029 0.000 0.809 11 Q CB 1.559 30.306 28.738 0.017 0.000 1.418 11 Q HN 0.805 nan 8.270 nan 0.000 0.411 12 T N -0.182 114.389 114.554 0.027 0.000 2.906 12 T HA 0.178 4.528 4.350 -0.001 0.000 0.320 12 T C 1.159 175.882 174.700 0.039 0.000 1.088 12 T CA 0.786 62.907 62.100 0.036 0.000 1.120 12 T CB 0.530 69.401 68.868 0.005 0.000 1.000 12 T HN 0.628 nan 8.240 nan 0.000 0.550 13 A N 3.348 126.208 122.820 0.066 0.000 2.014 13 A HA 0.476 4.796 4.320 -0.001 0.000 0.218 13 A C 1.501 179.057 177.584 -0.046 0.000 1.163 13 A CA 1.077 53.117 52.037 0.005 0.000 0.652 13 A CB -1.421 17.592 19.000 0.022 0.000 0.808 13 A HN 2.030 nan 8.150 nan 0.000 0.449 14 G N -1.436 107.338 108.800 -0.044 0.000 2.829 14 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.628 14 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.628 14 G C -1.236 173.559 174.900 -0.175 0.000 1.412 14 G CA -0.187 44.854 45.100 -0.098 0.000 0.864 14 G HN 0.182 nan 8.290 nan 0.000 0.544 15 P HA -0.066 nan 4.420 nan 0.000 0.218 15 P C 0.842 177.861 177.300 -0.470 0.000 1.149 15 P CA 1.732 64.527 63.100 -0.509 0.000 0.817 15 P CB -0.054 31.097 31.700 -0.915 0.000 0.785 16 Y N -1.218 119.085 120.300 0.004 0.000 2.532 16 Y HA 0.145 4.694 4.550 -0.001 0.000 0.283 16 Y C 2.287 178.159 175.900 -0.046 0.000 1.181 16 Y CA -0.927 57.188 58.100 0.024 0.000 1.256 16 Y CB -1.311 37.152 38.460 0.005 0.000 1.112 16 Y HN -0.229 nan 8.280 nan 0.000 0.521 17 V N 0.379 120.232 119.914 -0.101 0.000 2.370 17 V HA -0.403 3.717 4.120 -0.001 0.000 0.252 17 V C 1.920 177.842 176.094 -0.285 0.000 1.068 17 V CA 2.492 64.621 62.300 -0.284 0.000 1.061 17 V CB -0.267 31.285 31.823 -0.451 0.000 0.656 17 V HN 0.556 nan 8.190 nan 0.000 0.455 18 H N 0.240 119.334 119.070 0.040 0.000 2.353 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 18 H C 2.235 177.572 175.328 0.015 0.000 1.103 18 H CA 2.439 58.531 56.048 0.072 0.000 1.293 18 H CB -0.515 29.387 29.762 0.233 0.000 1.372 18 H HN 0.665 nan 8.280 nan 0.000 0.501 19 I N -0.486 120.174 120.570 0.150 0.000 2.335 19 I HA -0.149 4.020 4.170 -0.001 0.000 0.251 19 I C 2.265 178.379 176.117 -0.005 0.000 1.129 19 I CA 2.023 63.362 61.300 0.066 0.000 1.402 19 I CB -0.266 37.767 38.000 0.055 0.000 1.069 19 I HN 0.255 nan 8.210 nan 0.000 0.424 20 G N 1.129 109.895 108.800 -0.055 0.000 2.510 20 G HA2 0.166 4.126 3.960 -0.001 0.000 0.212 20 G HA3 0.166 4.126 3.960 -0.001 0.000 0.212 20 G C 1.424 176.253 174.900 -0.119 0.000 1.151 20 G CA 0.297 45.340 45.100 -0.095 0.000 0.817 20 G HN 0.441 nan 8.290 nan 0.000 0.534 21 L N -0.378 120.733 121.223 -0.187 0.000 2.858 21 L HA 0.558 4.897 4.340 -0.001 0.000 0.251 21 L C 0.839 177.761 176.870 0.087 0.000 1.149 21 L CA 0.171 54.923 54.840 -0.147 0.000 0.955 21 L CB 0.903 42.587 42.059 -0.625 0.000 1.289 21 L HN 0.178 nan 8.230 nan 0.000 0.542 22 A N -0.170 122.680 122.820 0.050 0.000 3.464 22 A HA 0.408 4.728 4.320 -0.001 0.000 0.243 22 A C 0.535 178.067 177.584 -0.087 0.000 1.100 22 A CA -0.336 51.702 52.037 0.002 0.000 0.957 22 A CB -0.015 19.200 19.000 0.358 0.000 1.340 22 A HN 0.067 nan 8.150 nan 0.000 0.645 23 L N 0.357 121.508 121.223 -0.119 0.000 1.997 23 L HA -0.244 4.095 4.340 -0.001 0.000 0.216 23 L C 2.371 179.164 176.870 -0.129 0.000 1.074 23 L CA 2.627 57.413 54.840 -0.091 0.000 0.763 23 L CB -0.667 41.345 42.059 -0.079 0.000 0.890 23 L HN 0.788 nan 8.230 nan 0.000 0.434 24 E N -0.800 119.247 120.200 -0.255 0.000 2.049 24 E HA -0.308 4.042 4.350 -0.001 0.000 0.198 24 E C 2.230 178.717 176.600 -0.187 0.000 1.007 24 E CA 1.484 57.735 56.400 -0.250 0.000 0.809 24 E CB -0.175 29.275 29.700 -0.416 0.000 0.749 24 E HN 0.501 nan 8.360 nan 0.000 0.450 25 A N 0.777 123.457 122.820 -0.233 0.000 1.933 25 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 25 A C 2.320 179.834 177.584 -0.116 0.000 1.175 25 A CA 1.666 53.552 52.037 -0.252 0.000 0.628 25 A CB -0.671 18.131 19.000 -0.330 0.000 0.814 25 A HN 0.384 nan 8.150 nan 0.000 0.444 26 A N -1.431 121.412 122.820 0.039 0.000 2.125 26 A HA 0.313 4.633 4.320 -0.001 0.000 0.219 26 A C 1.878 179.527 177.584 0.108 0.000 1.156 26 A CA 1.490 53.629 52.037 0.171 0.000 0.671 26 A CB -1.170 17.919 19.000 0.149 0.000 0.794 26 A HN 2.039 nan 8.150 nan 0.000 0.459 27 G N -0.908 107.913 108.800 0.034 0.000 2.212 27 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.255 27 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.255 27 G C -0.434 174.468 174.900 0.003 0.000 1.062 27 G CA 0.173 45.283 45.100 0.016 0.000 0.815 27 G HN 0.514 nan 8.290 nan 0.000 0.497 28 N N 0.557 119.250 118.700 -0.011 0.000 2.335 28 N HA 0.625 5.365 4.740 -0.001 0.000 0.304 28 N C -2.255 173.235 175.510 -0.033 0.000 1.135 28 N CA -1.599 51.441 53.050 -0.017 0.000 0.817 28 N CB 2.008 40.488 38.487 -0.011 0.000 1.294 28 N HN 0.106 nan 8.380 nan 0.000 0.497 29 P HA 0.012 nan 4.420 nan 0.000 0.267 29 P C -0.129 177.150 177.300 -0.035 0.000 1.200 29 P CA 0.067 63.150 63.100 -0.029 0.000 0.772 29 P CB 0.230 31.919 31.700 -0.019 0.000 0.855 30 T N 0.787 115.317 114.554 -0.039 0.000 2.912 30 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 30 T C 0.464 175.152 174.700 -0.020 0.000 0.989 30 T CA -0.856 61.219 62.100 -0.041 0.000 0.995 30 T CB 1.292 70.123 68.868 -0.061 0.000 1.077 30 T HN 0.282 nan 8.240 nan 0.000 0.531 31 R N -0.036 120.458 120.500 -0.011 0.000 2.606 31 R HA 0.368 4.707 4.340 -0.001 0.000 0.249 31 R C 1.054 177.363 176.300 0.014 0.000 1.127 31 R CA -0.832 55.269 56.100 0.003 0.000 1.133 31 R CB 0.276 30.580 30.300 0.007 0.000 1.243 31 R HN 0.632 nan 8.270 nan 0.000 0.558 32 D N 0.960 121.372 120.400 0.020 0.000 2.106 32 D HA -0.161 4.478 4.640 -0.001 0.000 0.191 32 D C -0.069 176.258 176.300 0.044 0.000 0.997 32 D CA 1.758 55.775 54.000 0.028 0.000 0.834 32 D CB 0.255 41.071 40.800 0.027 0.000 0.956 32 D HN 0.350 nan 8.370 nan 0.000 0.448 33 Q N 0.442 120.276 119.800 0.056 0.000 2.322 33 Q HA 0.322 4.662 4.340 -0.001 0.000 0.265 33 Q C -0.713 175.347 176.000 0.100 0.000 0.985 33 Q CA -0.484 55.374 55.803 0.091 0.000 0.849 33 Q CB 2.144 30.944 28.738 0.103 0.000 1.274 33 Q HN -0.007 nan 8.270 nan 0.000 0.449 34 E N 2.545 122.826 120.200 0.135 0.000 2.272 34 E HA 0.400 4.749 4.350 -0.001 0.000 0.269 34 E C -0.845 175.910 176.600 0.259 0.000 0.877 34 E CA -0.674 55.815 56.400 0.148 0.000 0.755 34 E CB 2.300 32.052 29.700 0.086 0.000 1.192 34 E HN 0.544 nan 8.360 nan 0.000 0.422 35 I N 2.515 123.247 120.570 0.270 0.000 2.337 35 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 35 I C 0.316 176.719 176.117 0.476 0.000 1.046 35 I CA -0.177 61.324 61.300 0.335 0.000 1.324 35 I CB 0.763 38.872 38.000 0.181 0.000 1.409 35 I HN 0.318 nan 8.210 nan 0.000 0.494 36 W N 5.957 127.345 121.300 0.146 0.000 3.831 36 W HA 0.178 4.837 4.660 -0.001 0.000 0.369 36 W C 0.181 176.743 176.519 0.070 0.000 1.128 36 W CA -0.532 56.871 57.345 0.097 0.000 0.988 36 W CB 1.209 30.732 29.460 0.105 0.000 1.678 36 W HN 0.525 nan 8.180 nan 0.000 0.619 37 N N 1.809 120.088 118.700 -0.700 0.000 2.362 37 N HA 0.003 4.743 4.740 -0.001 0.000 0.204 37 N C -0.265 175.201 175.510 -0.074 0.000 1.166 37 N CA 0.063 52.806 53.050 -0.511 0.000 0.831 37 N CB -0.160 37.852 38.487 -0.792 0.000 1.008 37 N HN 0.251 nan 8.380 nan 0.000 0.472 38 R N 0.517 121.039 120.500 0.038 0.000 2.287 38 R HA 0.291 4.630 4.340 -0.001 0.000 0.316 38 R C -0.029 176.306 176.300 0.059 0.000 1.050 38 R CA -0.465 55.699 56.100 0.106 0.000 0.983 38 R CB 0.345 30.700 30.300 0.092 0.000 1.140 38 R HN -0.048 nan 8.270 nan 0.000 0.528 39 L N 2.520 123.765 121.223 0.036 0.000 2.209 39 L HA 0.315 4.655 4.340 -0.001 0.000 0.207 39 L C 0.737 177.574 176.870 -0.055 0.000 1.094 39 L CA 1.117 55.913 54.840 -0.073 0.000 0.790 39 L CB -0.030 41.963 42.059 -0.111 0.000 0.932 39 L HN 0.613 nan 8.230 nan 0.000 0.447 40 A N -0.697 122.190 122.820 0.112 0.000 2.342 40 A HA 0.586 4.906 4.320 -0.001 0.000 0.323 40 A C -0.243 177.432 177.584 0.152 0.000 1.125 40 A CA -0.615 51.526 52.037 0.174 0.000 0.785 40 A CB 0.745 19.782 19.000 0.062 0.000 1.221 40 A HN 0.027 nan 8.150 nan 0.000 0.463 41 K N 2.316 122.812 120.400 0.161 0.000 2.098 41 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 41 K C -1.813 174.947 176.600 0.265 0.000 0.999 41 K CA -1.827 54.550 56.287 0.151 0.000 0.924 41 K CB 0.912 33.469 32.500 0.096 0.000 1.028 41 K HN 0.306 nan 8.250 nan 0.000 0.466 42 P HA -0.216 nan 4.420 nan 0.000 0.218 42 P C -0.240 177.071 177.300 0.018 0.000 1.146 42 P CA 1.457 64.591 63.100 0.056 0.000 0.820 42 P CB 0.016 31.710 31.700 -0.010 0.000 0.778 43 D N -2.129 118.323 120.400 0.085 0.000 2.395 43 D HA 0.264 4.904 4.640 -0.001 0.000 0.226 43 D C 0.109 176.479 176.300 0.116 0.000 1.146 43 D CA -0.474 53.561 54.000 0.060 0.000 0.830 43 D CB -0.337 40.481 40.800 0.029 0.000 0.958 43 D HN 0.003 nan 8.370 nan 0.000 0.501 44 A N 1.826 124.793 122.820 0.244 0.000 2.328 44 A HA 0.470 4.790 4.320 -0.001 0.000 0.284 44 A C -2.073 175.639 177.584 0.214 0.000 1.160 44 A CA -1.476 50.673 52.037 0.187 0.000 0.818 44 A CB 0.409 19.493 19.000 0.141 0.000 1.087 44 A HN 0.172 nan 8.150 nan 0.000 0.504 45 P HA 0.392 nan 4.420 nan 0.000 0.269 45 P C 0.467 177.730 177.300 -0.062 0.000 1.215 45 P CA 1.207 64.309 63.100 0.002 0.000 0.780 45 P CB 0.732 32.400 31.700 -0.054 0.000 0.898 46 G N 0.798 109.574 108.800 -0.040 0.000 2.541 46 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 46 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 46 G C -1.044 173.872 174.900 0.026 0.000 1.286 46 G CA -0.676 44.369 45.100 -0.091 0.000 0.894 46 G HN 0.719 nan 8.290 nan 0.000 0.575 47 E N 0.485 120.665 120.200 -0.034 0.000 2.166 47 E HA 0.274 4.623 4.350 -0.001 0.000 0.279 47 E C 0.449 177.088 176.600 0.065 0.000 1.095 47 E CA -0.457 55.962 56.400 0.033 0.000 0.888 47 E CB 0.006 29.692 29.700 -0.023 0.000 1.041 47 E HN 0.493 nan 8.360 nan 0.000 0.414 48 H N 5.165 124.223 119.070 -0.019 0.000 2.732 48 H HA 0.253 4.809 4.556 -0.001 0.000 0.351 48 H C 0.467 175.823 175.328 0.047 0.000 1.090 48 H CA 0.051 56.112 56.048 0.021 0.000 1.431 48 H CB 0.808 30.593 29.762 0.037 0.000 1.447 48 H HN 0.514 nan 8.280 nan 0.000 0.582 49 I N 0.337 121.004 120.570 0.160 0.000 3.195 49 I HA 0.385 4.554 4.170 -0.001 0.000 0.313 49 I C -1.786 174.426 176.117 0.158 0.000 1.237 49 I CA -1.319 60.083 61.300 0.171 0.000 0.963 49 I CB 2.544 40.701 38.000 0.261 0.000 1.278 49 I HN 0.305 nan 8.210 nan 0.000 0.460 50 L N 3.820 125.124 121.223 0.135 0.000 2.333 50 L HA 0.665 5.005 4.340 -0.001 0.000 0.280 50 L C -1.623 175.299 176.870 0.086 0.000 1.004 50 L CA -0.295 54.573 54.840 0.046 0.000 0.820 50 L CB 1.516 43.584 42.059 0.014 0.000 1.247 50 L HN 0.632 nan 8.230 nan 0.000 0.416 51 L N 6.425 127.682 121.223 0.057 0.000 2.325 51 L HA 0.726 5.066 4.340 -0.001 0.000 0.278 51 L C -0.694 176.109 176.870 -0.111 0.000 1.023 51 L CA -0.815 54.099 54.840 0.122 0.000 0.811 51 L CB 1.781 44.013 42.059 0.289 0.000 1.249 51 L HN 0.628 nan 8.230 nan 0.000 0.431 52 L N 0.482 121.494 121.223 -0.351 0.000 2.622 52 L HA 1.040 5.379 4.340 -0.001 0.000 0.258 52 L C -0.888 175.358 176.870 -1.041 0.000 0.996 52 L CA -0.217 54.124 54.840 -0.831 0.000 0.858 52 L CB 1.598 43.398 42.059 -0.432 0.000 1.449 52 L HN 0.680 nan 8.230 nan 0.000 0.411 53 G N 0.960 108.890 108.800 -1.449 0.000 2.368 53 G HA2 0.464 4.423 3.960 -0.001 0.000 0.293 53 G HA3 0.464 4.423 3.960 -0.001 0.000 0.293 53 G C -2.127 172.382 174.900 -0.651 0.000 1.467 53 G CA -0.601 44.037 45.100 -0.771 0.000 0.804 53 G HN 0.795 nan 8.290 nan 0.000 0.535 54 Q N -1.230 118.456 119.800 -0.191 0.000 2.359 54 Q HA 0.739 5.078 4.340 -0.001 0.000 0.275 54 Q C -0.982 174.971 176.000 -0.078 0.000 1.082 54 Q CA -1.063 54.655 55.803 -0.142 0.000 0.849 54 Q CB 3.138 31.726 28.738 -0.251 0.000 1.377 54 Q HN 0.383 nan 8.270 nan 0.000 0.452 55 V N 1.569 121.365 119.914 -0.196 0.000 2.487 55 V HA 0.427 4.546 4.120 -0.001 0.000 0.298 55 V C -1.389 174.490 176.094 -0.359 0.000 1.028 55 V CA -0.757 61.477 62.300 -0.111 0.000 0.860 55 V CB 0.830 32.701 31.823 0.081 0.000 0.991 55 V HN 0.602 nan 8.190 nan 0.000 0.427 56 Y N 2.157 122.507 120.300 0.083 0.000 2.446 56 Y HA 0.578 5.128 4.550 -0.001 0.000 0.338 56 Y C 0.350 176.282 175.900 0.053 0.000 1.055 56 Y CA -1.129 57.007 58.100 0.060 0.000 1.101 56 Y CB 1.399 39.872 38.460 0.022 0.000 1.221 56 Y HN 0.826 nan 8.280 nan 0.000 0.460 57 D N -0.333 120.180 120.400 0.187 0.000 2.466 57 D HA 0.230 4.869 4.640 -0.001 0.000 0.262 57 D C 1.384 177.724 176.300 0.068 0.000 1.177 57 D CA -0.482 53.582 54.000 0.107 0.000 1.035 57 D CB 0.558 41.412 40.800 0.090 0.000 1.105 57 D HN 0.656 nan 8.370 nan 0.000 0.551 58 G N -0.799 108.019 108.800 0.029 0.000 2.470 58 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G C 0.998 175.863 174.900 -0.058 0.000 1.121 58 G CA 0.237 45.335 45.100 -0.003 0.000 0.766 58 G HN 0.482 nan 8.290 nan 0.000 0.553 59 N N 0.387 119.017 118.700 -0.117 0.000 2.336 59 N HA 0.101 4.840 4.740 -0.001 0.000 0.189 59 N C 1.698 176.939 175.510 -0.447 0.000 1.113 59 N CA 0.848 53.724 53.050 -0.290 0.000 0.858 59 N CB 0.404 38.683 38.487 -0.347 0.000 0.970 59 N HN 0.383 nan 8.380 nan 0.000 0.471 60 G N 0.519 109.192 108.800 -0.211 0.000 2.143 60 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.249 60 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.249 60 G C -0.294 174.653 174.900 0.078 0.000 0.981 60 G CA 0.057 45.094 45.100 -0.106 0.000 0.665 60 G HN 0.547 nan 8.290 nan 0.000 0.528 61 H N -0.770 118.424 119.070 0.206 0.000 2.482 61 H HA 0.603 5.159 4.556 -0.001 0.000 0.344 61 H C 0.909 176.339 175.328 0.170 0.000 1.151 61 H CA -1.043 55.117 56.048 0.186 0.000 1.300 61 H CB 1.139 30.961 29.762 0.100 0.000 1.494 61 H HN 0.167 nan 8.280 nan 0.000 0.542 62 L N 2.315 123.668 121.223 0.216 0.000 2.453 62 L HA 0.040 4.380 4.340 -0.001 0.000 0.272 62 L C -0.316 176.579 176.870 0.041 0.000 1.182 62 L CA -0.356 54.471 54.840 -0.021 0.000 0.858 62 L CB 0.530 42.570 42.059 -0.033 0.000 1.120 62 L HN 0.379 nan 8.230 nan 0.000 0.474 63 V N 5.106 125.020 119.914 0.000 0.000 2.320 63 V HA 0.206 4.325 4.120 -0.001 0.000 0.265 63 V C 0.984 177.145 176.094 0.111 0.000 1.048 63 V CA -0.294 62.047 62.300 0.070 0.000 0.865 63 V CB 0.700 32.566 31.823 0.070 0.000 1.043 63 V HN 0.706 nan 8.190 nan 0.000 0.474 64 R N 2.172 122.760 120.500 0.148 0.000 2.334 64 R HA 0.083 4.423 4.340 -0.001 0.000 0.220 64 R C 0.181 176.722 176.300 0.400 0.000 0.917 64 R CA 0.367 56.609 56.100 0.236 0.000 1.073 64 R CB 0.182 30.614 30.300 0.219 0.000 1.056 64 R HN 0.854 nan 8.270 nan 0.000 0.506 65 D N -0.909 119.697 120.400 0.342 0.000 2.563 65 D HA -0.024 4.615 4.640 -0.001 0.000 0.237 65 D C 0.086 176.620 176.300 0.390 0.000 1.282 65 D CA -0.384 53.903 54.000 0.478 0.000 0.816 65 D CB 0.083 41.041 40.800 0.263 0.000 1.066 65 D HN -0.060 nan 8.370 nan 0.000 0.501 66 S N -0.066 115.829 115.700 0.326 0.000 2.585 66 S HA 0.512 4.981 4.470 -0.001 0.000 0.273 66 S C -0.311 174.497 174.600 0.347 0.000 1.339 66 S CA -0.821 57.542 58.200 0.272 0.000 1.028 66 S CB 0.799 64.111 63.200 0.186 0.000 0.906 66 S HN 0.264 nan 8.310 nan 0.000 0.528 67 F N 1.696 121.727 119.950 0.134 0.000 2.539 67 F HA 0.716 5.242 4.527 -0.001 0.000 0.318 67 F C -1.850 174.033 175.800 0.137 0.000 1.135 67 F CA -1.101 56.967 58.000 0.114 0.000 0.915 67 F CB 1.084 40.102 39.000 0.029 0.000 1.176 67 F HN 0.548 nan 8.300 nan 0.000 0.440 68 L N 4.930 125.756 121.223 -0.662 0.000 2.354 68 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 68 L C -0.946 175.459 176.870 -0.776 0.000 1.005 68 L CA -0.508 54.003 54.840 -0.548 0.000 0.819 68 L CB 2.281 43.974 42.059 -0.609 0.000 1.311 68 L HN 0.580 nan 8.230 nan 0.000 0.423 69 E N 1.147 121.114 120.200 -0.388 0.000 2.266 69 E HA 0.717 5.067 4.350 -0.001 0.000 0.268 69 E C -1.412 175.069 176.600 -0.200 0.000 0.879 69 E CA -0.853 55.344 56.400 -0.339 0.000 0.762 69 E CB 3.074 32.755 29.700 -0.032 0.000 1.199 69 E HN 0.388 nan 8.360 nan 0.000 0.422 70 V N -0.710 119.012 119.914 -0.321 0.000 2.876 70 V HA 0.687 4.807 4.120 -0.001 0.000 0.312 70 V C -1.234 174.947 176.094 0.147 0.000 1.085 70 V CA -0.814 61.428 62.300 -0.097 0.000 0.945 70 V CB 2.278 33.996 31.823 -0.175 0.000 1.017 70 V HN 0.834 nan 8.190 nan 0.000 0.428 71 W N 5.212 126.541 121.300 0.049 0.000 3.132 71 W HA 0.668 5.328 4.660 -0.000 0.000 0.337 71 W C -1.523 175.130 176.519 0.225 0.000 1.082 71 W CA -0.410 57.049 57.345 0.190 0.000 1.242 71 W CB 2.163 31.754 29.460 0.218 0.000 1.354 71 W HN 1.043 nan 8.180 nan 0.000 0.461 72 Q N 3.614 123.320 119.800 -0.157 0.000 2.534 72 Q HA 0.779 5.118 4.340 -0.001 0.000 0.290 72 Q C -1.407 174.302 176.000 -0.485 0.000 0.991 72 Q CA -0.999 54.685 55.803 -0.198 0.000 0.783 72 Q CB 1.990 30.658 28.738 -0.116 0.000 1.470 72 Q HN 0.369 nan 8.270 nan 0.000 0.406 73 A N 1.078 123.365 122.820 -0.889 0.000 2.287 73 A HA 0.495 4.815 4.320 -0.001 0.000 0.273 73 A C -0.385 176.885 177.584 -0.523 0.000 1.091 73 A CA -0.005 51.417 52.037 -1.025 0.000 0.817 73 A CB 0.120 18.470 19.000 -1.084 0.000 1.069 73 A HN 0.857 nan 8.150 nan 0.000 0.492 74 D N 0.114 120.200 120.400 -0.522 0.000 2.425 74 D HA 0.404 5.043 4.640 -0.001 0.000 0.274 74 D C 1.163 177.104 176.300 -0.599 0.000 1.242 74 D CA 0.192 53.657 54.000 -0.892 0.000 1.060 74 D CB 0.052 40.354 40.800 -0.829 0.000 1.112 74 D HN 0.446 nan 8.370 nan 0.000 0.561 75 A N -0.601 121.875 122.820 -0.573 0.000 2.019 75 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 75 A C 1.576 178.990 177.584 -0.284 0.000 1.164 75 A CA 1.146 52.956 52.037 -0.378 0.000 0.644 75 A CB -0.748 18.060 19.000 -0.320 0.000 0.805 75 A HN 0.522 nan 8.150 nan 0.000 0.449 76 N N -0.615 117.925 118.700 -0.267 0.000 2.398 76 N HA 0.155 4.895 4.740 -0.001 0.000 0.188 76 N C 0.975 176.367 175.510 -0.197 0.000 1.122 76 N CA 0.931 53.866 53.050 -0.191 0.000 0.866 76 N CB 0.271 38.671 38.487 -0.145 0.000 0.970 76 N HN 0.620 nan 8.380 nan 0.000 0.462 77 G N 0.990 109.628 108.800 -0.271 0.000 2.182 77 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 77 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 77 G C -0.288 174.427 174.900 -0.308 0.000 1.042 77 G CA -0.088 44.837 45.100 -0.293 0.000 0.775 77 G HN 0.392 nan 8.290 nan 0.000 0.501 78 E N -0.969 119.037 120.200 -0.324 0.000 2.199 78 E HA 0.575 4.925 4.350 -0.001 0.000 0.269 78 E C -0.788 175.637 176.600 -0.291 0.000 0.899 78 E CA -0.988 55.272 56.400 -0.234 0.000 0.772 78 E CB 1.082 30.719 29.700 -0.105 0.000 1.155 78 E HN 0.220 nan 8.360 nan 0.000 0.408 79 Y N 2.248 122.501 120.300 -0.078 0.000 2.425 79 Y HA 0.111 4.661 4.550 -0.000 0.000 0.347 79 Y C 0.044 175.942 175.900 -0.004 0.000 0.976 79 Y CA -0.524 57.496 58.100 -0.132 0.000 1.190 79 Y CB 0.931 39.334 38.460 -0.095 0.000 1.136 79 Y HN 0.224 nan 8.280 nan 0.000 0.517 80 Q N 4.016 123.900 119.800 0.141 0.000 2.566 80 Q HA 0.062 4.401 4.340 -0.001 0.000 0.221 80 Q C 0.414 176.575 176.000 0.268 0.000 1.195 80 Q CA -0.193 55.715 55.803 0.175 0.000 0.967 80 Q CB 0.526 29.362 28.738 0.163 0.000 1.337 80 Q HN 0.798 nan 8.270 nan 0.000 0.553 81 D N 0.352 120.961 120.400 0.349 0.000 2.277 81 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 81 D C 0.243 176.710 176.300 0.279 0.000 0.962 81 D CA 0.160 54.425 54.000 0.443 0.000 0.865 81 D CB 0.213 41.237 40.800 0.374 0.000 0.939 81 D HN 0.272 nan 8.370 nan 0.000 0.510 82 A N 0.656 123.593 122.820 0.195 0.000 2.671 82 A HA 0.190 4.510 4.320 -0.001 0.000 0.306 82 A C -0.811 176.863 177.584 0.151 0.000 1.473 82 A CA -0.533 51.591 52.037 0.145 0.000 1.155 82 A CB -1.133 17.924 19.000 0.096 0.000 1.123 82 A HN 0.278 nan 8.150 nan 0.000 0.545 83 Y N 3.704 124.049 120.300 0.075 0.000 2.496 83 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 83 Y C 0.315 176.248 175.900 0.055 0.000 1.080 83 Y CA 0.826 58.971 58.100 0.074 0.000 1.355 83 Y CB 0.275 38.784 38.460 0.080 0.000 1.193 83 Y HN 0.718 nan 8.280 nan 0.000 0.523 84 N N 6.009 124.482 118.700 -0.377 0.000 2.452 84 N HA 0.103 4.843 4.740 -0.001 0.000 0.277 84 N C -0.126 175.185 175.510 -0.332 0.000 1.078 84 N CA -0.447 52.476 53.050 -0.213 0.000 0.947 84 N CB 1.292 39.738 38.487 -0.069 0.000 1.655 84 N HN 0.835 nan 8.380 nan 0.000 0.490 85 L N 2.056 123.172 121.223 -0.177 0.000 2.265 85 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 85 L C 1.683 178.507 176.870 -0.076 0.000 1.117 85 L CA 1.183 55.956 54.840 -0.112 0.000 0.782 85 L CB -0.016 42.049 42.059 0.009 0.000 0.914 85 L HN 0.615 nan 8.230 nan 0.000 0.441 86 E N -0.352 119.811 120.200 -0.062 0.000 2.158 86 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 86 E C 0.442 177.020 176.600 -0.037 0.000 0.982 86 E CA -0.131 56.249 56.400 -0.032 0.000 0.823 86 E CB 0.075 29.766 29.700 -0.015 0.000 0.766 86 E HN 0.441 nan 8.360 nan 0.000 0.468 87 N N 0.571 119.229 118.700 -0.069 0.000 2.283 87 N HA -0.099 4.640 4.740 -0.001 0.000 0.236 87 N C 0.446 175.943 175.510 -0.022 0.000 1.252 87 N CA 0.524 53.544 53.050 -0.051 0.000 0.856 87 N CB 0.562 38.987 38.487 -0.104 0.000 1.099 87 N HN 0.104 nan 8.380 nan 0.000 0.444 88 A N 0.953 123.794 122.820 0.034 0.000 2.021 88 A HA 0.076 4.396 4.320 -0.001 0.000 0.216 88 A C 0.323 177.991 177.584 0.140 0.000 1.163 88 A CA 0.742 52.825 52.037 0.077 0.000 0.676 88 A CB -0.116 18.939 19.000 0.090 0.000 0.818 88 A HN 0.588 nan 8.150 nan 0.000 0.453 89 F N -0.152 119.770 119.950 -0.048 0.000 2.581 89 F HA 0.552 5.079 4.527 -0.001 0.000 0.311 89 F C -1.657 174.106 175.800 -0.061 0.000 1.113 89 F CA -1.198 56.764 58.000 -0.063 0.000 0.935 89 F CB 1.420 40.367 39.000 -0.088 0.000 1.232 89 F HN -0.075 nan 8.300 nan 0.000 0.445 90 N N 3.387 121.419 118.700 -1.113 0.000 2.258 90 N HA 0.213 4.953 4.740 -0.001 0.000 0.299 90 N C -0.177 174.642 175.510 -1.153 0.000 1.047 90 N CA -0.411 52.172 53.050 -0.779 0.000 0.814 90 N CB 2.236 40.468 38.487 -0.425 0.000 1.413 90 N HN 0.630 nan 8.380 nan 0.000 0.478 91 S N 0.748 116.131 115.700 -0.528 0.000 2.453 91 S HA 0.064 4.534 4.470 -0.001 0.000 0.231 91 S C 0.251 174.907 174.600 0.094 0.000 1.005 91 S CA 0.589 58.601 58.200 -0.313 0.000 0.949 91 S CB -0.034 62.924 63.200 -0.403 0.000 0.774 91 S HN 0.512 nan 8.310 nan 0.000 0.510 92 F N 0.780 120.893 119.950 0.273 0.000 2.450 92 F HA 0.671 5.197 4.527 -0.001 0.000 0.332 92 F C 0.283 176.214 175.800 0.218 0.000 1.093 92 F CA -0.460 57.782 58.000 0.402 0.000 1.003 92 F CB 1.319 40.572 39.000 0.422 0.000 1.151 92 F HN 0.003 nan 8.300 nan 0.000 0.474 93 G N 4.540 112.950 108.800 -0.650 0.000 2.695 93 G HA2 0.679 4.639 3.960 -0.001 0.000 0.290 93 G HA3 0.679 4.639 3.960 -0.001 0.000 0.290 93 G C -1.900 172.492 174.900 -0.846 0.000 1.410 93 G CA -1.108 43.663 45.100 -0.549 0.000 0.844 93 G HN 0.656 nan 8.290 nan 0.000 0.478 94 R N -0.561 119.619 120.500 -0.532 0.000 2.651 94 R HA 0.769 5.108 4.340 -0.001 0.000 0.278 94 R C -1.363 174.458 176.300 -0.797 0.000 1.010 94 R CA -0.737 55.049 56.100 -0.523 0.000 0.896 94 R CB 2.463 32.711 30.300 -0.087 0.000 1.211 94 R HN 0.622 nan 8.270 nan 0.000 0.456 95 T N -0.003 114.072 114.554 -0.800 0.000 2.821 95 T HA 0.790 5.140 4.350 -0.001 0.000 0.306 95 T C -1.762 172.778 174.700 -0.266 0.000 1.313 95 T CA -0.377 61.226 62.100 -0.830 0.000 1.012 95 T CB 1.932 70.475 68.868 -0.542 0.000 1.298 95 T HN 0.727 nan 8.240 nan 0.000 0.502 96 A N 1.166 124.060 122.820 0.122 0.000 2.566 96 A HA 0.846 5.165 4.320 -0.001 0.000 0.292 96 A C -0.139 177.637 177.584 0.321 0.000 1.112 96 A CA -0.522 51.721 52.037 0.343 0.000 0.707 96 A CB 1.340 20.729 19.000 0.648 0.000 1.302 96 A HN 1.105 nan 8.150 nan 0.000 0.409 97 T N -0.365 114.377 114.554 0.315 0.000 2.845 97 T HA 0.542 4.892 4.350 -0.001 0.000 0.288 97 T C 0.464 175.227 174.700 0.105 0.000 0.980 97 T CA 0.269 62.525 62.100 0.258 0.000 1.071 97 T CB 0.530 69.562 68.868 0.273 0.000 0.941 97 T HN 1.492 nan 8.240 nan 0.000 0.487 98 T N 1.504 116.089 114.554 0.052 0.000 2.934 98 T HA 0.081 4.431 4.350 -0.001 0.000 0.306 98 T C 0.702 175.425 174.700 0.038 0.000 1.042 98 T CA -0.526 61.541 62.100 -0.054 0.000 1.145 98 T CB -0.182 68.686 68.868 -0.001 0.000 0.982 98 T HN 0.432 nan 8.240 nan 0.000 0.544 99 F N 1.695 121.667 119.950 0.036 0.000 2.333 99 F HA 0.024 4.551 4.527 -0.001 0.000 0.300 99 F C 2.014 177.832 175.800 0.030 0.000 1.083 99 F CA 0.540 58.557 58.000 0.028 0.000 1.395 99 F CB -0.682 38.320 39.000 0.004 0.000 1.056 99 F HN 0.742 nan 8.300 nan 0.000 0.529 100 D N -0.049 120.452 120.400 0.168 0.000 2.634 100 D HA 0.073 4.713 4.640 -0.001 0.000 0.262 100 D C 2.208 178.554 176.300 0.076 0.000 1.354 100 D CA 0.821 54.885 54.000 0.107 0.000 1.028 100 D CB -1.040 39.806 40.800 0.076 0.000 1.061 100 D HN 0.081 nan 8.370 nan 0.000 0.387 101 A N 0.425 123.277 122.820 0.053 0.000 1.940 101 A HA 0.202 4.522 4.320 -0.001 0.000 0.219 101 A C 2.006 179.608 177.584 0.031 0.000 1.176 101 A CA 2.646 54.703 52.037 0.034 0.000 0.631 101 A CB -1.300 17.712 19.000 0.019 0.000 0.814 101 A HN 0.988 nan 8.150 nan 0.000 0.446 102 G N -0.905 107.925 108.800 0.050 0.000 2.212 102 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.255 102 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.255 102 G C -0.155 174.762 174.900 0.029 0.000 1.062 102 G CA 0.598 45.734 45.100 0.061 0.000 0.815 102 G HN 0.836 nan 8.290 nan 0.000 0.497 103 E N -0.285 119.925 120.200 0.017 0.000 2.256 103 E HA 0.672 5.022 4.350 -0.001 0.000 0.267 103 E C 0.424 177.034 176.600 0.016 0.000 0.892 103 E CA -1.435 54.922 56.400 -0.072 0.000 0.775 103 E CB 1.401 31.019 29.700 -0.137 0.000 1.207 103 E HN 0.428 nan 8.360 nan 0.000 0.420 104 W N 2.072 123.374 121.300 0.002 0.000 2.647 104 W HA 0.690 5.350 4.660 -0.000 0.000 0.353 104 W C -1.015 175.478 176.519 -0.043 0.000 1.080 104 W CA -0.922 56.413 57.345 -0.018 0.000 1.208 104 W CB 0.865 30.307 29.460 -0.030 0.000 1.396 104 W HN 0.565 nan 8.180 nan 0.000 0.573 105 T N -0.168 114.534 114.554 0.248 0.000 2.900 105 T HA 0.715 5.065 4.350 -0.001 0.000 0.303 105 T C -1.815 172.928 174.700 0.071 0.000 1.142 105 T CA -0.758 61.371 62.100 0.049 0.000 1.007 105 T CB 2.338 71.153 68.868 -0.089 0.000 1.156 105 T HN 0.575 nan 8.240 nan 0.000 0.490 106 L N 1.330 122.518 121.223 -0.058 0.000 2.472 106 L HA 0.558 4.898 4.340 -0.001 0.000 0.260 106 L C -1.407 175.299 176.870 -0.273 0.000 0.963 106 L CA -0.501 54.277 54.840 -0.102 0.000 0.829 106 L CB 2.194 44.294 42.059 0.067 0.000 1.348 106 L HN 0.874 nan 8.230 nan 0.000 0.408 107 H N 3.093 122.188 119.070 0.040 0.000 2.638 107 H HA 0.549 5.104 4.556 -0.001 0.000 0.303 107 H C -0.612 174.751 175.328 0.058 0.000 1.034 107 H CA -0.202 55.885 56.048 0.065 0.000 1.225 107 H CB 1.763 31.564 29.762 0.066 0.000 1.394 107 H HN 0.667 nan 8.280 nan 0.000 0.477 108 T N 1.626 116.263 114.554 0.137 0.000 2.598 108 T HA 0.513 4.863 4.350 -0.001 0.000 0.289 108 T C -1.025 173.655 174.700 -0.034 0.000 1.056 108 T CA -0.364 61.791 62.100 0.092 0.000 1.088 108 T CB 1.129 70.063 68.868 0.110 0.000 1.519 108 T HN 0.347 nan 8.240 nan 0.000 0.488 109 V N 0.056 119.909 119.914 -0.102 0.000 2.914 109 V HA 0.724 4.843 4.120 -0.001 0.000 0.314 109 V C -0.440 175.522 176.094 -0.219 0.000 1.084 109 V CA -1.105 61.050 62.300 -0.242 0.000 0.963 109 V CB 1.669 33.222 31.823 -0.450 0.000 1.025 109 V HN 0.931 nan 8.190 nan 0.000 0.432 110 K N 4.219 124.466 120.400 -0.256 0.000 2.412 110 K HA 0.321 4.641 4.320 -0.001 0.000 0.284 110 K C -2.221 174.147 176.600 -0.387 0.000 1.046 110 K CA -1.445 54.602 56.287 -0.401 0.000 0.999 110 K CB 0.676 32.877 32.500 -0.499 0.000 0.941 110 K HN 0.698 nan 8.250 nan 0.000 0.474 111 P HA -0.002 nan 4.420 nan 0.000 0.269 111 P C -0.082 177.013 177.300 -0.342 0.000 1.209 111 P CA -0.220 62.659 63.100 -0.369 0.000 0.776 111 P CB 0.802 32.297 31.700 -0.340 0.000 0.876 112 G N 1.277 109.873 108.800 -0.341 0.000 2.580 112 G HA2 0.385 4.344 3.960 -0.001 0.000 0.278 112 G HA3 0.385 4.344 3.960 -0.001 0.000 0.278 112 G C -0.420 174.347 174.900 -0.223 0.000 1.212 112 G CA -0.607 44.339 45.100 -0.257 0.000 0.939 112 G HN 0.373 nan 8.290 nan 0.000 0.513 113 V N -0.162 119.666 119.914 -0.143 0.000 2.732 113 V HA 0.432 4.552 4.120 -0.001 0.000 0.297 113 V C 0.614 176.663 176.094 -0.074 0.000 1.060 113 V CA -0.209 62.044 62.300 -0.078 0.000 1.038 113 V CB 1.114 32.916 31.823 -0.034 0.000 1.003 113 V HN 0.728 nan 8.190 nan 0.000 0.481 114 V N 1.713 121.619 119.914 -0.014 0.000 3.040 114 V HA 0.742 4.862 4.120 -0.001 0.000 0.312 114 V C -0.635 175.494 176.094 0.059 0.000 1.115 114 V CA -1.122 61.190 62.300 0.018 0.000 0.998 114 V CB 2.304 34.158 31.823 0.053 0.000 1.042 114 V HN 0.729 nan 8.190 nan 0.000 0.433 115 N N 2.246 120.976 118.700 0.050 0.000 2.477 115 N HA 0.441 5.181 4.740 -0.001 0.000 0.284 115 N C -0.353 175.184 175.510 0.044 0.000 1.182 115 N CA -0.510 52.564 53.050 0.041 0.000 0.949 115 N CB 1.159 39.661 38.487 0.025 0.000 1.204 115 N HN 1.022 nan 8.380 nan 0.000 0.526 116 N N -0.606 118.108 118.700 0.025 0.000 2.366 116 N HA 0.238 4.978 4.740 -0.001 0.000 0.277 116 N C 0.790 176.305 175.510 0.009 0.000 1.275 116 N CA -0.309 52.745 53.050 0.007 0.000 0.964 116 N CB -0.198 38.282 38.487 -0.011 0.000 1.167 116 N HN 0.450 nan 8.380 nan 0.000 0.568 117 A N -0.771 122.049 122.820 -0.001 0.000 1.978 117 A HA 0.007 4.326 4.320 -0.001 0.000 0.220 117 A C 2.006 179.592 177.584 0.005 0.000 1.170 117 A CA 2.132 54.171 52.037 0.002 0.000 0.636 117 A CB -1.434 17.563 19.000 -0.004 0.000 0.810 117 A HN 0.880 nan 8.150 nan 0.000 0.448 118 A N -2.191 120.630 122.820 0.003 0.000 2.238 118 A HA 0.414 4.733 4.320 -0.001 0.000 0.208 118 A C 1.802 179.390 177.584 0.006 0.000 1.177 118 A CA 1.205 53.245 52.037 0.004 0.000 0.804 118 A CB -0.791 18.210 19.000 0.002 0.000 0.823 118 A HN 1.875 nan 8.150 nan 0.000 0.482 119 G N -1.818 106.987 108.800 0.008 0.000 2.175 119 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.244 119 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.244 119 G C 0.146 175.052 174.900 0.010 0.000 0.982 119 G CA 0.071 45.177 45.100 0.010 0.000 0.641 119 G HN 0.785 nan 8.290 nan 0.000 0.527 120 V N 3.192 123.112 119.914 0.010 0.000 2.461 120 V HA 0.441 4.561 4.120 -0.001 0.000 0.275 120 V C -1.370 174.734 176.094 0.018 0.000 1.047 120 V CA -1.447 60.859 62.300 0.011 0.000 0.955 120 V CB 1.342 33.169 31.823 0.007 0.000 0.988 120 V HN 0.209 nan 8.190 nan 0.000 0.471 121 P HA 0.210 nan 4.420 nan 0.000 0.271 121 P C -0.615 176.715 177.300 0.050 0.000 1.216 121 P CA -0.055 63.065 63.100 0.033 0.000 0.771 121 P CB 0.648 32.363 31.700 0.025 0.000 0.864 122 M N 1.864 121.511 119.600 0.079 0.000 2.478 122 M HA 0.523 5.002 4.480 -0.001 0.000 0.327 122 M C 0.713 177.126 176.300 0.187 0.000 1.187 122 M CA -0.840 54.532 55.300 0.121 0.000 1.022 122 M CB 1.699 34.366 32.600 0.111 0.000 1.629 122 M HN 0.313 nan 8.290 nan 0.000 0.461 123 A N 2.429 125.412 122.820 0.273 0.000 2.366 123 A HA 0.519 4.839 4.320 -0.001 0.000 0.249 123 A C -2.437 175.359 177.584 0.353 0.000 1.084 123 A CA -1.271 50.950 52.037 0.307 0.000 0.794 123 A CB -0.760 18.468 19.000 0.380 0.000 1.034 123 A HN 0.445 nan 8.150 nan 0.000 0.491 124 P HA 0.172 nan 4.420 nan 0.000 0.264 124 P C -0.633 176.744 177.300 0.128 0.000 1.193 124 P CA 0.942 64.094 63.100 0.085 0.000 0.763 124 P CB 0.216 31.907 31.700 -0.015 0.000 0.810 125 H N 1.566 120.552 119.070 -0.140 0.000 3.014 125 H HA 0.537 5.093 4.556 -0.001 0.000 0.337 125 H C -1.541 173.653 175.328 -0.223 0.000 1.320 125 H CA -1.028 54.759 56.048 -0.436 0.000 1.128 125 H CB 0.773 29.974 29.762 -0.935 0.000 1.862 125 H HN 0.176 nan 8.280 nan 0.000 0.536 126 I N 2.267 122.700 120.570 -0.230 0.000 2.436 126 I HA 0.172 4.342 4.170 -0.001 0.000 0.289 126 I C -0.475 175.631 176.117 -0.018 0.000 1.010 126 I CA -0.846 60.375 61.300 -0.131 0.000 1.098 126 I CB 1.754 39.671 38.000 -0.137 0.000 1.266 126 I HN 0.395 nan 8.210 nan 0.000 0.434 127 N N 7.731 126.505 118.700 0.124 0.000 2.458 127 N HA 0.494 5.234 4.740 -0.001 0.000 0.270 127 N C -0.682 174.941 175.510 0.189 0.000 1.102 127 N CA -0.061 53.117 53.050 0.214 0.000 0.967 127 N CB 2.048 40.718 38.487 0.306 0.000 1.078 127 N HN 0.441 nan 8.380 nan 0.000 0.471 128 I N 0.689 121.381 120.570 0.203 0.000 2.569 128 I HA 0.261 4.430 4.170 -0.001 0.000 0.296 128 I C -0.103 176.170 176.117 0.260 0.000 1.028 128 I CA -0.656 60.736 61.300 0.152 0.000 1.082 128 I CB 1.955 40.005 38.000 0.083 0.000 1.264 128 I HN 0.235 nan 8.210 nan 0.000 0.429 129 S N 5.406 121.221 115.700 0.192 0.000 2.561 129 S HA 0.580 5.050 4.470 -0.001 0.000 0.303 129 S C -0.903 173.707 174.600 0.016 0.000 1.110 129 S CA -0.451 57.849 58.200 0.167 0.000 1.034 129 S CB 1.844 65.240 63.200 0.326 0.000 1.010 129 S HN 0.389 nan 8.310 nan 0.000 0.482 130 L N 4.053 125.175 121.223 -0.168 0.000 2.322 130 L HA 0.802 5.142 4.340 -0.001 0.000 0.281 130 L C -1.811 174.887 176.870 -0.287 0.000 1.014 130 L CA -0.181 54.594 54.840 -0.109 0.000 0.815 130 L CB 0.480 42.490 42.059 -0.082 0.000 1.247 130 L HN 0.527 nan 8.230 nan 0.000 0.421 131 F N 3.928 123.935 119.950 0.094 0.000 2.577 131 F HA 0.953 5.479 4.527 -0.001 0.000 0.318 131 F C 0.242 176.102 175.800 0.100 0.000 1.065 131 F CA -0.054 58.020 58.000 0.124 0.000 0.929 131 F CB 2.038 41.175 39.000 0.228 0.000 1.237 131 F HN 0.765 nan 8.300 nan 0.000 0.468 132 A N 1.280 124.230 122.820 0.217 0.000 2.452 132 A HA 0.572 4.891 4.320 -0.001 0.000 0.294 132 A C -1.272 176.343 177.584 0.051 0.000 1.010 132 A CA -1.255 50.855 52.037 0.122 0.000 0.613 132 A CB 0.945 20.007 19.000 0.104 0.000 1.363 132 A HN 0.902 nan 8.150 nan 0.000 0.463 133 R N 0.302 120.809 120.500 0.013 0.000 2.590 133 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 133 R C 0.967 177.260 176.300 -0.010 0.000 1.061 133 R CA 0.845 56.931 56.100 -0.023 0.000 1.081 133 R CB 0.348 30.608 30.300 -0.066 0.000 0.984 133 R HN 2.588 nan 8.270 nan 0.000 0.448 134 G N 2.569 111.358 108.800 -0.019 0.000 2.217 134 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.246 134 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.246 134 G C 0.098 174.978 174.900 -0.033 0.000 0.990 134 G CA 0.124 45.212 45.100 -0.021 0.000 0.627 134 G HN 0.585 nan 8.290 nan 0.000 0.522 135 I N 2.014 122.565 120.570 -0.032 0.000 2.306 135 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 135 I C 1.025 177.113 176.117 -0.049 0.000 1.036 135 I CA -0.951 60.308 61.300 -0.068 0.000 1.221 135 I CB 1.216 39.161 38.000 -0.093 0.000 1.385 135 I HN -0.045 nan 8.210 nan 0.000 0.472 136 N N 5.478 124.140 118.700 -0.064 0.000 2.188 136 N HA 0.046 4.786 4.740 -0.001 0.000 0.184 136 N C 0.271 175.756 175.510 -0.042 0.000 1.018 136 N CA 1.269 54.292 53.050 -0.044 0.000 0.858 136 N CB 0.611 39.069 38.487 -0.049 0.000 0.989 136 N HN 0.520 nan 8.380 nan 0.000 0.426 137 I N 1.399 121.904 120.570 -0.108 0.000 2.569 137 I HA 0.082 4.252 4.170 -0.001 0.000 0.290 137 I C -0.353 175.565 176.117 -0.333 0.000 1.088 137 I CA -0.902 60.300 61.300 -0.162 0.000 1.047 137 I CB 1.513 39.396 38.000 -0.194 0.000 1.237 137 I HN 0.132 nan 8.210 nan 0.000 0.421 138 H N 6.777 125.602 119.070 -0.408 0.000 2.852 138 H HA 0.218 4.774 4.556 -0.001 0.000 0.362 138 H C -1.369 173.530 175.328 -0.714 0.000 1.122 138 H CA -0.237 55.369 56.048 -0.737 0.000 1.419 138 H CB 0.542 29.401 29.762 -1.506 0.000 1.401 138 H HN 0.480 nan 8.280 nan 0.000 0.609 139 L N 3.354 124.172 121.223 -0.675 0.000 2.282 139 L HA 0.204 4.544 4.340 -0.001 0.000 0.288 139 L C 0.198 176.857 176.870 -0.352 0.000 1.033 139 L CA -0.665 53.793 54.840 -0.637 0.000 0.807 139 L CB 0.887 42.405 42.059 -0.901 0.000 1.209 139 L HN 0.552 nan 8.230 nan 0.000 0.423 140 H N 1.637 120.731 119.070 0.041 0.000 2.517 140 H HA 0.469 5.024 4.556 -0.001 0.000 0.317 140 H C -0.210 175.429 175.328 0.519 0.000 1.080 140 H CA -0.122 56.104 56.048 0.297 0.000 1.301 140 H CB 2.050 32.042 29.762 0.384 0.000 1.425 140 H HN 0.524 nan 8.280 nan 0.000 0.471 141 T N 2.454 117.391 114.554 0.640 0.000 2.754 141 T HA 0.573 4.922 4.350 -0.001 0.000 0.296 141 T C -0.824 174.187 174.700 0.519 0.000 1.205 141 T CA -0.788 61.657 62.100 0.576 0.000 1.009 141 T CB 1.786 70.913 68.868 0.431 0.000 1.368 141 T HN 0.617 nan 8.240 nan 0.000 0.509 142 R N 0.926 121.703 120.500 0.461 0.000 2.744 142 R HA 0.610 4.950 4.340 -0.001 0.000 0.279 142 R C -1.322 174.913 176.300 -0.108 0.000 0.977 142 R CA -0.849 55.359 56.100 0.181 0.000 0.906 142 R CB 2.156 32.546 30.300 0.149 0.000 1.197 142 R HN 0.524 nan 8.270 nan 0.000 0.463 143 L N 2.980 123.931 121.223 -0.453 0.000 2.296 143 L HA 0.507 4.847 4.340 -0.001 0.000 0.286 143 L C -1.390 175.021 176.870 -0.765 0.000 1.023 143 L CA -0.586 53.729 54.840 -0.874 0.000 0.812 143 L CB 0.625 42.033 42.059 -1.085 0.000 1.223 143 L HN 0.555 nan 8.230 nan 0.000 0.421 144 Y N 3.566 123.541 120.300 -0.543 0.000 2.568 144 Y HA 0.536 5.085 4.550 -0.001 0.000 0.327 144 Y C -0.607 174.869 175.900 -0.707 0.000 1.163 144 Y CA -0.432 57.418 58.100 -0.417 0.000 1.219 144 Y CB 1.473 39.878 38.460 -0.091 0.000 1.308 144 Y HN 0.348 nan 8.280 nan 0.000 0.503 145 F N 0.822 120.803 119.950 0.052 0.000 2.458 145 F HA 0.218 4.745 4.527 -0.001 0.000 0.336 145 F C 0.905 176.750 175.800 0.075 0.000 1.114 145 F CA -1.152 56.792 58.000 -0.094 0.000 0.987 145 F CB 1.214 40.044 39.000 -0.284 0.000 1.130 145 F HN 0.563 nan 8.300 nan 0.000 0.458 146 D N 0.124 120.707 120.400 0.305 0.000 2.264 146 D HA -0.188 4.452 4.640 -0.001 0.000 0.208 146 D C 0.787 177.220 176.300 0.221 0.000 0.966 146 D CA 1.037 55.178 54.000 0.236 0.000 0.864 146 D CB -0.568 40.354 40.800 0.204 0.000 0.933 146 D HN 0.559 nan 8.370 nan 0.000 0.499 147 D N -0.086 120.485 120.400 0.285 0.000 2.352 147 D HA -0.018 4.621 4.640 -0.001 0.000 0.236 147 D C 0.197 176.584 176.300 0.146 0.000 1.148 147 D CA -0.068 54.050 54.000 0.196 0.000 0.844 147 D CB -0.165 40.762 40.800 0.212 0.000 0.933 147 D HN 0.136 nan 8.370 nan 0.000 0.507 148 E N -0.174 120.120 120.200 0.157 0.000 3.105 148 E HA 0.276 4.626 4.350 -0.001 0.000 0.198 148 E C 1.136 177.797 176.600 0.103 0.000 0.976 148 E CA -0.178 56.295 56.400 0.123 0.000 1.219 148 E CB 0.900 30.698 29.700 0.164 0.000 1.081 148 E HN 0.268 nan 8.360 nan 0.000 0.464 149 A N 0.966 123.837 122.820 0.084 0.000 1.884 149 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 149 A C 2.149 179.755 177.584 0.036 0.000 1.197 149 A CA 1.780 53.850 52.037 0.055 0.000 0.637 149 A CB -0.336 18.692 19.000 0.046 0.000 0.827 149 A HN 0.269 nan 8.150 nan 0.000 0.450 150 Q N -1.118 118.704 119.800 0.036 0.000 2.014 150 Q HA -0.231 4.109 4.340 -0.001 0.000 0.207 150 Q C 2.515 178.531 176.000 0.026 0.000 0.993 150 Q CA 1.887 57.706 55.803 0.025 0.000 0.850 150 Q CB -0.426 28.326 28.738 0.023 0.000 0.916 150 Q HN 0.706 nan 8.270 nan 0.000 0.417 151 A N 1.259 124.103 122.820 0.041 0.000 1.883 151 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 151 A C 1.740 179.354 177.584 0.049 0.000 1.186 151 A CA 1.886 53.955 52.037 0.053 0.000 0.624 151 A CB -0.745 18.302 19.000 0.078 0.000 0.822 151 A HN 0.377 nan 8.150 nan 0.000 0.444 152 N N 0.487 119.214 118.700 0.044 0.000 2.149 152 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 152 N C 1.777 177.251 175.510 -0.060 0.000 1.019 152 N CA 1.600 54.633 53.050 -0.029 0.000 0.857 152 N CB -0.626 37.839 38.487 -0.035 0.000 0.997 152 N HN 0.499 nan 8.380 nan 0.000 0.426 153 A N 0.947 123.753 122.820 -0.023 0.000 1.972 153 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 153 A C 1.877 179.448 177.584 -0.021 0.000 1.169 153 A CA 1.272 53.295 52.037 -0.023 0.000 0.635 153 A CB -0.044 18.952 19.000 -0.008 0.000 0.810 153 A HN 0.097 nan 8.150 nan 0.000 0.446 154 K N -1.065 119.329 120.400 -0.009 0.000 2.361 154 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 154 K C 0.481 177.079 176.600 -0.004 0.000 1.032 154 K CA -0.070 56.215 56.287 -0.003 0.000 1.048 154 K CB -1.201 31.303 32.500 0.008 0.000 0.842 154 K HN 0.408 nan 8.250 nan 0.000 0.526 155 C N 5.181 124.474 119.300 -0.012 0.000 2.419 155 C HA 0.002 4.462 4.460 -0.001 0.000 0.398 155 C C -0.609 174.370 174.990 -0.019 0.000 1.498 155 C CA -1.258 57.757 59.018 -0.005 0.000 1.494 155 C CB 0.232 27.956 27.740 -0.026 0.000 2.485 155 C HN 0.316 nan 8.230 nan 0.000 0.608 156 P HA -0.081 nan 4.420 nan 0.000 0.222 156 P C 1.420 178.705 177.300 -0.025 0.000 1.147 156 P CA 1.386 64.478 63.100 -0.014 0.000 0.790 156 P CB 0.105 31.799 31.700 -0.011 0.000 0.780 157 V N -0.143 119.748 119.914 -0.038 0.000 2.379 157 V HA -0.123 3.997 4.120 -0.001 0.000 0.243 157 V C 2.579 178.670 176.094 -0.005 0.000 1.035 157 V CA 1.006 63.271 62.300 -0.058 0.000 1.035 157 V CB -1.166 30.570 31.823 -0.146 0.000 0.673 157 V HN -0.005 nan 8.190 nan 0.000 0.457 158 L N 0.850 122.045 121.223 -0.046 0.000 2.131 158 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 158 L C 2.102 178.952 176.870 -0.033 0.000 1.092 158 L CA 1.778 56.566 54.840 -0.087 0.000 0.759 158 L CB -1.072 40.784 42.059 -0.338 0.000 0.903 158 L HN 0.351 nan 8.230 nan 0.000 0.435 159 N N -0.739 117.943 118.700 -0.030 0.000 2.453 159 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 159 N C 1.789 177.306 175.510 0.011 0.000 1.041 159 N CA 0.801 53.843 53.050 -0.013 0.000 0.900 159 N CB -0.001 38.477 38.487 -0.015 0.000 0.961 159 N HN 0.407 nan 8.380 nan 0.000 0.443 160 L N 0.894 122.136 121.223 0.031 0.000 2.291 160 L HA 0.057 4.397 4.340 -0.001 0.000 0.214 160 L C 0.683 177.595 176.870 0.070 0.000 1.120 160 L CA 0.403 55.276 54.840 0.055 0.000 0.799 160 L CB -0.070 42.031 42.059 0.070 0.000 0.925 160 L HN 0.029 nan 8.230 nan 0.000 0.446 161 I N 0.251 120.865 120.570 0.072 0.000 2.436 161 I HA -0.051 4.118 4.170 -0.001 0.000 0.289 161 I C 1.340 177.470 176.117 0.022 0.000 1.083 161 I CA 0.015 61.347 61.300 0.054 0.000 1.372 161 I CB 0.797 38.822 38.000 0.042 0.000 1.408 161 I HN 0.178 nan 8.210 nan 0.000 0.516 162 E N 4.050 124.261 120.200 0.019 0.000 2.033 162 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 162 E C 0.347 176.947 176.600 -0.000 0.000 1.011 162 E CA 1.202 57.608 56.400 0.009 0.000 0.815 162 E CB 0.105 29.811 29.700 0.009 0.000 0.755 162 E HN 0.560 nan 8.360 nan 0.000 0.451 163 Q N 0.459 120.256 119.800 -0.006 0.000 2.361 163 Q HA 0.084 4.424 4.340 -0.001 0.000 0.250 163 Q C -1.813 174.176 176.000 -0.018 0.000 1.023 163 Q CA -1.841 53.955 55.803 -0.013 0.000 0.915 163 Q CB 1.014 29.742 28.738 -0.017 0.000 1.238 163 Q HN 0.086 nan 8.270 nan 0.000 0.451 164 P HA -0.241 nan 4.420 nan 0.000 0.216 164 P C 0.665 177.950 177.300 -0.025 0.000 1.154 164 P CA 1.524 64.612 63.100 -0.021 0.000 0.865 164 P CB 0.460 32.150 31.700 -0.017 0.000 0.789 165 Q N -0.262 119.524 119.800 -0.024 0.000 2.181 165 Q HA -0.140 4.200 4.340 -0.001 0.000 0.205 165 Q C 2.168 178.147 176.000 -0.036 0.000 0.980 165 Q CA 1.467 57.254 55.803 -0.027 0.000 0.862 165 Q CB -0.913 27.809 28.738 -0.026 0.000 0.905 165 Q HN 0.388 nan 8.270 nan 0.000 0.429 166 R N 0.216 120.692 120.500 -0.041 0.000 2.193 166 R HA 0.086 4.426 4.340 -0.001 0.000 0.213 166 R C 2.120 178.386 176.300 -0.057 0.000 1.055 166 R CA 0.616 56.682 56.100 -0.058 0.000 0.995 166 R CB -0.118 30.141 30.300 -0.068 0.000 0.893 166 R HN 0.231 nan 8.270 nan 0.000 0.459 167 R N 1.201 121.676 120.500 -0.042 0.000 2.096 167 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 167 R C 1.885 178.166 176.300 -0.031 0.000 1.127 167 R CA 1.348 57.422 56.100 -0.044 0.000 0.968 167 R CB -0.115 30.150 30.300 -0.057 0.000 0.861 167 R HN 0.352 nan 8.270 nan 0.000 0.440 168 E N -0.129 120.057 120.200 -0.023 0.000 2.204 168 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 168 E C 1.868 178.478 176.600 0.017 0.000 0.990 168 E CA 1.654 58.053 56.400 -0.001 0.000 0.821 168 E CB -0.121 29.575 29.700 -0.008 0.000 0.750 168 E HN 0.465 nan 8.360 nan 0.000 0.477 169 T N -0.883 113.663 114.554 -0.014 0.000 3.025 169 T HA -0.077 4.273 4.350 -0.001 0.000 0.270 169 T C 1.614 176.358 174.700 0.073 0.000 1.126 169 T CA 0.640 62.719 62.100 -0.034 0.000 1.105 169 T CB -0.104 68.694 68.868 -0.116 0.000 0.884 169 T HN 0.101 nan 8.240 nan 0.000 0.522 170 L N -0.232 121.086 121.223 0.159 0.000 2.607 170 L HA 0.467 4.807 4.340 -0.001 0.000 0.228 170 L C 0.304 177.416 176.870 0.402 0.000 1.123 170 L CA -0.115 54.949 54.840 0.374 0.000 0.890 170 L CB 0.067 42.292 42.059 0.276 0.000 1.103 170 L HN 0.278 nan 8.230 nan 0.000 0.468 171 I N 0.773 121.507 120.570 0.273 0.000 2.312 171 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 171 I C 0.614 176.876 176.117 0.242 0.000 1.008 171 I CA -0.256 61.162 61.300 0.198 0.000 1.226 171 I CB 1.493 39.563 38.000 0.117 0.000 1.371 171 I HN -0.055 nan 8.210 nan 0.000 0.468 172 A N 5.313 128.238 122.820 0.175 0.000 2.401 172 A HA 0.609 4.928 4.320 -0.001 0.000 0.259 172 A C 0.368 178.124 177.584 0.286 0.000 1.103 172 A CA -0.513 51.670 52.037 0.244 0.000 0.789 172 A CB 0.198 19.223 19.000 0.041 0.000 1.035 172 A HN 0.714 nan 8.150 nan 0.000 0.491 173 K N 3.044 123.608 120.400 0.274 0.000 2.267 173 K HA 0.374 4.694 4.320 -0.001 0.000 0.282 173 K C 0.228 176.962 176.600 0.225 0.000 1.078 173 K CA -0.464 55.956 56.287 0.223 0.000 0.903 173 K CB 0.192 32.769 32.500 0.128 0.000 1.111 173 K HN 0.885 nan 8.250 nan 0.000 0.475 174 R N 1.478 122.114 120.500 0.227 0.000 2.570 174 R HA 0.313 4.653 4.340 -0.001 0.000 0.277 174 R C 0.151 176.381 176.300 -0.117 0.000 1.039 174 R CA 0.727 56.761 56.100 -0.110 0.000 1.065 174 R CB -0.286 29.943 30.300 -0.118 0.000 0.964 174 R HN 0.992 nan 8.270 nan 0.000 0.428 175 C N 0.806 119.982 119.300 -0.206 0.000 3.275 175 C HA 0.724 5.183 4.460 -0.001 0.000 0.373 175 C C -0.971 173.929 174.990 -0.150 0.000 1.934 175 C CA -1.027 57.917 59.018 -0.123 0.000 1.228 175 C CB 1.417 29.119 27.740 -0.064 0.000 2.317 175 C HN 0.845 nan 8.230 nan 0.000 0.437 176 E N -0.651 119.495 120.200 -0.090 0.000 2.314 176 E HA 0.732 5.082 4.350 -0.001 0.000 0.272 176 E C -1.877 174.696 176.600 -0.045 0.000 0.884 176 E CA -0.442 55.915 56.400 -0.072 0.000 0.753 176 E CB 2.220 31.888 29.700 -0.054 0.000 1.213 176 E HN 0.679 nan 8.360 nan 0.000 0.432 177 V N 5.048 124.944 119.914 -0.031 0.000 2.380 177 V HA 0.261 4.381 4.120 -0.001 0.000 0.286 177 V C -0.974 175.120 176.094 -0.000 0.000 1.015 177 V CA -0.510 61.781 62.300 -0.015 0.000 0.834 177 V CB 1.504 33.319 31.823 -0.014 0.000 1.009 177 V HN 0.976 nan 8.190 nan 0.000 0.428 178 D N 3.950 124.349 120.400 -0.001 0.000 2.716 178 D HA -0.170 4.470 4.640 -0.001 0.000 0.239 178 D C 1.133 177.434 176.300 0.001 0.000 1.125 178 D CA 1.049 55.052 54.000 0.005 0.000 0.681 178 D CB -0.950 39.859 40.800 0.016 0.000 1.070 178 D HN 1.354 nan 8.370 nan 0.000 0.432 179 G N 0.456 109.252 108.800 -0.007 0.000 2.341 179 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.292 179 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.292 179 G C 0.178 175.072 174.900 -0.010 0.000 1.021 179 G CA 1.274 46.367 45.100 -0.012 0.000 0.905 179 G HN 0.693 nan 8.290 nan 0.000 0.508 180 K N -0.013 120.381 120.400 -0.009 0.000 2.316 180 K HA 0.662 4.982 4.320 -0.001 0.000 0.251 180 K C 0.366 176.951 176.600 -0.026 0.000 0.934 180 K CA -0.476 55.811 56.287 -0.000 0.000 0.802 180 K CB 1.146 33.662 32.500 0.025 0.000 1.171 180 K HN -0.019 nan 8.250 nan 0.000 0.426 181 T N 2.599 117.135 114.554 -0.030 0.000 2.817 181 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 181 T C -0.356 174.288 174.700 -0.093 0.000 0.958 181 T CA 0.010 62.053 62.100 -0.096 0.000 1.157 181 T CB 0.564 69.372 68.868 -0.100 0.000 0.898 181 T HN 0.647 nan 8.240 nan 0.000 0.536 182 A N 3.373 126.079 122.820 -0.191 0.000 2.430 182 A HA 0.841 5.161 4.320 -0.001 0.000 0.300 182 A C -1.682 175.743 177.584 -0.266 0.000 1.124 182 A CA -0.862 51.107 52.037 -0.114 0.000 0.766 182 A CB 1.350 20.312 19.000 -0.065 0.000 1.328 182 A HN 0.754 nan 8.150 nan 0.000 0.424 183 Y N -0.290 120.053 120.300 0.072 0.000 2.433 183 Y HA 0.550 5.100 4.550 -0.001 0.000 0.337 183 Y C 0.116 176.048 175.900 0.053 0.000 1.026 183 Y CA -0.412 57.750 58.100 0.103 0.000 1.037 183 Y CB 2.085 40.662 38.460 0.195 0.000 1.245 183 Y HN 0.761 nan 8.280 nan 0.000 0.443 184 R N 3.654 124.276 120.500 0.203 0.000 2.229 184 R HA 0.468 4.808 4.340 -0.001 0.000 0.332 184 R C -1.926 174.503 176.300 0.214 0.000 0.989 184 R CA -0.517 55.645 56.100 0.103 0.000 0.842 184 R CB 0.523 30.843 30.300 0.033 0.000 1.119 184 R HN 0.632 nan 8.270 nan 0.000 0.456 185 F N 4.609 124.568 119.950 0.015 0.000 2.430 185 F HA 0.336 4.863 4.527 -0.001 0.000 0.362 185 F C -0.992 174.913 175.800 0.174 0.000 1.103 185 F CA -0.909 57.166 58.000 0.125 0.000 1.045 185 F CB 0.962 40.088 39.000 0.210 0.000 1.276 185 F HN 0.489 nan 8.300 nan 0.000 0.444 186 D N 6.086 126.360 120.400 -0.210 0.000 2.210 186 D HA 0.433 5.073 4.640 -0.001 0.000 0.249 186 D C -0.276 175.826 176.300 -0.330 0.000 1.062 186 D CA 0.193 54.125 54.000 -0.114 0.000 0.891 186 D CB 2.010 42.844 40.800 0.056 0.000 1.186 186 D HN 0.410 nan 8.370 nan 0.000 0.432 187 I N 2.321 122.854 120.570 -0.063 0.000 2.389 187 I HA 0.305 4.474 4.170 -0.001 0.000 0.288 187 I C 0.068 176.267 176.117 0.137 0.000 0.999 187 I CA -0.737 60.539 61.300 -0.040 0.000 1.129 187 I CB 1.242 39.306 38.000 0.108 0.000 1.288 187 I HN -0.015 nan 8.210 nan 0.000 0.444 188 R N 6.685 127.235 120.500 0.083 0.000 2.288 188 R HA 0.456 4.796 4.340 -0.001 0.000 0.326 188 R C 0.604 177.017 176.300 0.189 0.000 0.959 188 R CA -0.556 55.629 56.100 0.142 0.000 0.834 188 R CB 1.716 32.039 30.300 0.039 0.000 1.157 188 R HN 0.678 nan 8.270 nan 0.000 0.470 189 I N 0.786 121.498 120.570 0.236 0.000 2.315 189 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 189 I C 1.020 177.270 176.117 0.222 0.000 1.117 189 I CA 1.435 62.904 61.300 0.282 0.000 1.404 189 I CB 0.095 38.165 38.000 0.117 0.000 1.071 189 I HN 0.538 nan 8.210 nan 0.000 0.419 190 Q N -0.473 119.401 119.800 0.123 0.000 2.391 190 Q HA 0.458 4.798 4.340 -0.001 0.000 0.279 190 Q C -0.271 175.746 176.000 0.027 0.000 1.028 190 Q CA 0.112 55.956 55.803 0.069 0.000 0.836 190 Q CB 2.215 30.980 28.738 0.045 0.000 1.414 190 Q HN 0.283 nan 8.270 nan 0.000 0.397 191 G N 2.259 111.065 108.800 0.009 0.000 2.488 191 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.237 191 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.237 191 G C -0.631 174.252 174.900 -0.028 0.000 1.209 191 G CA 0.029 45.120 45.100 -0.014 0.000 0.929 191 G HN 0.744 nan 8.290 nan 0.000 0.578 192 E N 1.791 121.966 120.200 -0.043 0.000 2.417 192 E HA 0.384 4.734 4.350 -0.001 0.000 0.261 192 E C 1.362 177.923 176.600 -0.067 0.000 1.000 192 E CA 1.046 57.413 56.400 -0.055 0.000 0.919 192 E CB -0.368 29.294 29.700 -0.063 0.000 0.955 192 E HN 2.354 nan 8.360 nan 0.000 0.455 193 G N 4.032 112.792 108.800 -0.067 0.000 2.160 193 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.251 193 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.251 193 G C 0.134 174.981 174.900 -0.089 0.000 1.008 193 G CA 0.568 45.620 45.100 -0.079 0.000 0.724 193 G HN 0.709 nan 8.290 nan 0.000 0.514 194 E N 0.965 121.122 120.200 -0.073 0.000 2.529 194 E HA 0.235 4.585 4.350 -0.001 0.000 0.259 194 E C 0.704 177.194 176.600 -0.184 0.000 0.966 194 E CA 0.534 56.890 56.400 -0.073 0.000 0.937 194 E CB 0.226 29.908 29.700 -0.029 0.000 0.923 194 E HN 0.263 nan 8.360 nan 0.000 0.468 195 T N 3.399 117.772 114.554 -0.301 0.000 2.919 195 T HA 0.097 4.447 4.350 -0.001 0.000 0.302 195 T C -0.072 174.103 174.700 -0.875 0.000 1.031 195 T CA -0.722 61.048 62.100 -0.550 0.000 1.127 195 T CB 0.976 69.445 68.868 -0.664 0.000 0.952 195 T HN 0.278 nan 8.240 nan 0.000 0.540 196 V N 3.881 123.410 119.914 -0.642 0.000 2.655 196 V HA 0.249 4.369 4.120 -0.001 0.000 0.300 196 V C -0.319 175.215 176.094 -0.933 0.000 1.044 196 V CA 0.190 62.106 62.300 -0.640 0.000 1.095 196 V CB -0.335 31.192 31.823 -0.493 0.000 0.952 196 V HN 0.635 nan 8.190 nan 0.000 0.485 197 F N 3.966 123.693 119.950 -0.371 0.000 2.551 197 F HA 0.703 5.229 4.527 -0.000 0.000 0.316 197 F C -0.302 175.314 175.800 -0.306 0.000 1.089 197 F CA -0.892 56.933 58.000 -0.291 0.000 0.915 197 F CB 1.488 40.410 39.000 -0.130 0.000 1.186 197 F HN 0.232 nan 8.300 nan 0.000 0.456 198 F N 0.699 120.857 119.950 0.346 0.000 2.483 198 F HA 0.489 5.015 4.527 -0.001 0.000 0.329 198 F C -0.193 175.735 175.800 0.214 0.000 1.064 198 F CA -1.026 57.150 58.000 0.293 0.000 0.986 198 F CB 1.263 40.506 39.000 0.404 0.000 1.218 198 F HN 0.272 nan 8.300 nan 0.000 0.484 199 D N 1.502 122.132 120.400 0.384 0.000 2.629 199 D HA 0.559 5.199 4.640 -0.001 0.000 0.250 199 D C -1.209 175.196 176.300 0.175 0.000 1.126 199 D CA -0.144 53.926 54.000 0.117 0.000 0.852 199 D CB 1.130 41.975 40.800 0.075 0.000 1.335 199 D HN 0.267 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.990 119.950 0.066 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 200 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574