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 3pcf_1_D 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 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.369 121.940 120.570 0.003 0.000 2.395 2 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 2 I C 0.212 176.331 176.117 0.003 0.000 1.023 2 I CA -0.094 61.207 61.300 0.003 0.000 1.350 2 I CB 0.731 38.733 38.000 0.003 0.000 1.409 2 I HN 0.285 nan 8.210 nan 0.000 0.507 3 E N 5.578 125.780 120.200 0.002 0.000 2.222 3 E HA 0.489 4.839 4.350 -0.001 0.000 0.267 3 E C -0.708 175.893 176.600 0.002 0.000 0.884 3 E CA -0.856 55.546 56.400 0.002 0.000 0.764 3 E CB 2.726 32.427 29.700 0.002 0.000 1.169 3 E HN 0.200 nan 8.360 nan 0.000 0.413 4 L N 1.112 122.337 121.223 0.003 0.000 2.544 4 L HA 0.426 4.766 4.340 -0.001 0.000 0.256 4 L C 0.312 177.183 176.870 0.002 0.000 1.097 4 L CA -0.763 54.079 54.840 0.003 0.000 0.812 4 L CB 0.229 42.290 42.059 0.004 0.000 1.440 4 L HN 0.429 nan 8.230 nan 0.000 0.496 5 L N 2.785 124.009 121.223 0.002 0.000 2.416 5 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 5 L C -1.752 175.120 176.870 0.002 0.000 1.161 5 L CA -1.578 53.263 54.840 0.001 0.000 0.845 5 L CB -0.019 42.040 42.059 0.001 0.000 1.119 5 L HN 0.473 nan 8.230 nan 0.000 0.464 6 P HA 0.055 nan 4.420 nan 0.000 0.271 6 P C -0.566 176.737 177.300 0.004 0.000 1.216 6 P CA -0.380 62.722 63.100 0.003 0.000 0.776 6 P CB 0.899 32.600 31.700 0.002 0.000 0.881 7 E N 1.104 121.308 120.200 0.006 0.000 2.404 7 E HA 0.077 4.427 4.350 -0.001 0.000 0.261 7 E C -0.391 176.215 176.600 0.009 0.000 1.074 7 E CA -0.317 56.088 56.400 0.010 0.000 0.917 7 E CB 0.439 30.148 29.700 0.015 0.000 0.965 7 E HN 0.345 nan 8.360 nan 0.000 0.433 8 T N 5.764 120.324 114.554 0.010 0.000 2.867 8 T HA 0.121 4.470 4.350 -0.001 0.000 0.297 8 T C -2.201 172.509 174.700 0.016 0.000 0.989 8 T CA -0.960 61.145 62.100 0.009 0.000 1.159 8 T CB 0.422 69.294 68.868 0.006 0.000 0.928 8 T HN 0.375 nan 8.240 nan 0.000 0.538 9 P HA 0.182 nan 4.420 nan 0.000 0.268 9 P C -0.073 177.241 177.300 0.023 0.000 1.205 9 P CA -0.310 62.798 63.100 0.013 0.000 0.771 9 P CB 0.530 32.234 31.700 0.006 0.000 0.858 10 S N 2.320 118.040 115.700 0.034 0.000 2.614 10 S HA 0.243 4.712 4.470 -0.001 0.000 0.265 10 S C -0.477 174.144 174.600 0.035 0.000 1.303 10 S CA -0.293 57.940 58.200 0.056 0.000 1.000 10 S CB 0.027 63.276 63.200 0.083 0.000 0.935 10 S HN 0.338 nan 8.310 nan 0.000 0.551 11 Q N 1.010 120.835 119.800 0.042 0.000 2.418 11 Q HA 0.253 4.593 4.340 -0.001 0.000 0.282 11 Q C -0.550 175.474 176.000 0.041 0.000 1.044 11 Q CA -0.608 55.210 55.803 0.025 0.000 0.813 11 Q CB 1.616 30.359 28.738 0.008 0.000 1.428 11 Q HN 0.820 nan 8.270 nan 0.000 0.402 12 T N -0.002 114.567 114.554 0.026 0.000 2.906 12 T HA 0.134 4.483 4.350 -0.001 0.000 0.320 12 T C 1.156 175.867 174.700 0.018 0.000 1.088 12 T CA 0.877 62.996 62.100 0.031 0.000 1.120 12 T CB 0.498 69.366 68.868 0.000 0.000 1.000 12 T HN 0.640 nan 8.240 nan 0.000 0.550 13 A N 3.325 126.164 122.820 0.032 0.000 2.016 13 A HA 0.491 4.810 4.320 -0.001 0.000 0.217 13 A C 1.472 179.004 177.584 -0.086 0.000 1.162 13 A CA 1.043 53.056 52.037 -0.041 0.000 0.662 13 A CB -1.339 17.628 19.000 -0.055 0.000 0.812 13 A HN 2.005 nan 8.150 nan 0.000 0.450 14 G N -1.339 107.415 108.800 -0.077 0.000 2.795 14 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.664 14 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.664 14 G C -1.353 173.414 174.900 -0.222 0.000 1.381 14 G CA -0.172 44.843 45.100 -0.141 0.000 0.853 14 G HN 0.177 nan 8.290 nan 0.000 0.545 15 P HA -0.011 nan 4.420 nan 0.000 0.223 15 P C 0.779 177.803 177.300 -0.460 0.000 1.151 15 P CA 1.472 64.255 63.100 -0.528 0.000 0.787 15 P CB -0.004 31.148 31.700 -0.913 0.000 0.788 16 Y N -1.103 119.170 120.300 -0.045 0.000 2.532 16 Y HA 0.135 4.685 4.550 -0.001 0.000 0.283 16 Y C 2.266 178.101 175.900 -0.109 0.000 1.181 16 Y CA -1.047 57.032 58.100 -0.034 0.000 1.256 16 Y CB -1.362 37.081 38.460 -0.029 0.000 1.112 16 Y HN -0.223 nan 8.280 nan 0.000 0.521 17 V N 0.283 120.098 119.914 -0.166 0.000 2.439 17 V HA -0.382 3.738 4.120 -0.001 0.000 0.253 17 V C 1.836 177.724 176.094 -0.344 0.000 1.074 17 V CA 2.398 64.499 62.300 -0.333 0.000 1.076 17 V CB -0.288 31.256 31.823 -0.464 0.000 0.664 17 V HN 0.559 nan 8.190 nan 0.000 0.461 18 H N 0.301 119.385 119.070 0.024 0.000 2.422 18 H HA -0.122 4.433 4.556 -0.000 0.000 0.298 18 H C 2.238 177.569 175.328 0.007 0.000 1.098 18 H CA 2.132 58.214 56.048 0.058 0.000 1.315 18 H CB -0.359 29.533 29.762 0.217 0.000 1.382 18 H HN 0.669 nan 8.280 nan 0.000 0.523 19 I N -1.541 119.094 120.570 0.107 0.000 2.286 19 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 19 I C 2.379 178.485 176.117 -0.019 0.000 1.115 19 I CA 1.870 63.196 61.300 0.042 0.000 1.392 19 I CB -0.529 37.489 38.000 0.030 0.000 1.065 19 I HN 0.207 nan 8.210 nan 0.000 0.418 20 G N 1.705 110.466 108.800 -0.066 0.000 2.411 20 G HA2 0.108 4.068 3.960 -0.001 0.000 0.213 20 G HA3 0.108 4.068 3.960 -0.001 0.000 0.213 20 G C 1.535 176.363 174.900 -0.120 0.000 1.166 20 G CA 0.440 45.478 45.100 -0.103 0.000 0.802 20 G HN 0.432 nan 8.290 nan 0.000 0.533 21 L N -0.359 120.755 121.223 -0.183 0.000 3.016 21 L HA 0.528 4.868 4.340 -0.001 0.000 0.267 21 L C 0.789 177.697 176.870 0.063 0.000 1.182 21 L CA 0.145 54.892 54.840 -0.154 0.000 0.997 21 L CB 0.924 42.592 42.059 -0.652 0.000 1.354 21 L HN 0.223 nan 8.230 nan 0.000 0.569 22 A N -0.285 122.563 122.820 0.045 0.000 3.455 22 A HA 0.360 4.680 4.320 -0.001 0.000 0.225 22 A C 0.624 178.132 177.584 -0.126 0.000 1.052 22 A CA -0.342 51.696 52.037 0.000 0.000 1.005 22 A CB 0.004 19.249 19.000 0.409 0.000 1.318 22 A HN 0.060 nan 8.150 nan 0.000 0.639 23 L N 0.584 121.718 121.223 -0.149 0.000 2.026 23 L HA -0.324 4.016 4.340 -0.001 0.000 0.231 23 L C 2.708 179.495 176.870 -0.138 0.000 1.095 23 L CA 2.880 57.650 54.840 -0.116 0.000 0.810 23 L CB -1.006 40.998 42.059 -0.091 0.000 0.909 23 L HN 0.743 nan 8.230 nan 0.000 0.444 24 E N 0.123 120.172 120.200 -0.252 0.000 2.048 24 E HA -0.272 4.078 4.350 -0.001 0.000 0.202 24 E C 2.152 178.659 176.600 -0.155 0.000 1.021 24 E CA 1.607 57.879 56.400 -0.215 0.000 0.825 24 E CB -1.356 28.157 29.700 -0.312 0.000 0.756 24 E HN 0.430 nan 8.360 nan 0.000 0.454 25 A N 1.553 124.241 122.820 -0.221 0.000 1.903 25 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 25 A C 2.509 180.079 177.584 -0.024 0.000 1.191 25 A CA 3.016 54.914 52.037 -0.232 0.000 0.638 25 A CB -1.259 17.521 19.000 -0.366 0.000 0.823 25 A HN 0.457 nan 8.150 nan 0.000 0.451 26 A N -1.936 120.936 122.820 0.087 0.000 2.125 26 A HA 0.313 4.633 4.320 -0.001 0.000 0.219 26 A C 2.004 179.660 177.584 0.121 0.000 1.156 26 A CA 1.554 53.703 52.037 0.186 0.000 0.671 26 A CB -1.140 17.953 19.000 0.154 0.000 0.794 26 A HN 2.183 nan 8.150 nan 0.000 0.459 27 G N -1.065 107.769 108.800 0.056 0.000 2.171 27 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.238 27 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.238 27 G C -0.390 174.515 174.900 0.009 0.000 1.039 27 G CA 0.145 45.264 45.100 0.033 0.000 0.759 27 G HN 0.524 nan 8.290 nan 0.000 0.501 28 N N 0.639 119.335 118.700 -0.007 0.000 2.384 28 N HA 0.628 5.368 4.740 -0.001 0.000 0.301 28 N C -2.348 173.143 175.510 -0.033 0.000 1.133 28 N CA -1.591 51.449 53.050 -0.016 0.000 0.853 28 N CB 1.779 40.258 38.487 -0.013 0.000 1.241 28 N HN 0.089 nan 8.380 nan 0.000 0.502 29 P HA 0.021 nan 4.420 nan 0.000 0.267 29 P C -0.150 177.127 177.300 -0.038 0.000 1.200 29 P CA 0.090 63.172 63.100 -0.029 0.000 0.772 29 P CB 0.201 31.888 31.700 -0.021 0.000 0.855 30 T N 0.673 115.201 114.554 -0.043 0.000 2.936 30 T HA 0.557 4.906 4.350 -0.001 0.000 0.282 30 T C 0.455 175.140 174.700 -0.025 0.000 1.003 30 T CA -0.907 61.164 62.100 -0.048 0.000 1.005 30 T CB 1.349 70.174 68.868 -0.072 0.000 1.097 30 T HN 0.262 nan 8.240 nan 0.000 0.532 31 R N 0.006 120.497 120.500 -0.016 0.000 2.549 31 R HA 0.333 4.673 4.340 -0.001 0.000 0.259 31 R C 1.042 177.349 176.300 0.011 0.000 1.095 31 R CA -0.817 55.283 56.100 -0.000 0.000 1.148 31 R CB 0.308 30.611 30.300 0.005 0.000 1.181 31 R HN 0.658 nan 8.270 nan 0.000 0.571 32 D N 1.030 121.440 120.400 0.018 0.000 2.126 32 D HA -0.170 4.470 4.640 -0.001 0.000 0.190 32 D C -0.058 176.268 176.300 0.043 0.000 1.001 32 D CA 1.783 55.799 54.000 0.027 0.000 0.841 32 D CB 0.254 41.071 40.800 0.027 0.000 0.949 32 D HN 0.372 nan 8.370 nan 0.000 0.446 33 Q N 0.419 120.253 119.800 0.056 0.000 2.331 33 Q HA 0.334 4.673 4.340 -0.001 0.000 0.267 33 Q C -0.726 175.336 176.000 0.103 0.000 1.006 33 Q CA -0.527 55.330 55.803 0.091 0.000 0.818 33 Q CB 2.291 31.093 28.738 0.105 0.000 1.276 33 Q HN -0.021 nan 8.270 nan 0.000 0.450 34 E N 2.318 122.599 120.200 0.135 0.000 2.266 34 E HA 0.417 4.767 4.350 -0.001 0.000 0.268 34 E C -0.767 175.993 176.600 0.267 0.000 0.879 34 E CA -0.742 55.749 56.400 0.152 0.000 0.762 34 E CB 2.267 32.017 29.700 0.084 0.000 1.199 34 E HN 0.546 nan 8.360 nan 0.000 0.422 35 I N 2.415 123.152 120.570 0.279 0.000 2.308 35 I HA 0.239 4.409 4.170 -0.001 0.000 0.293 35 I C 0.305 176.728 176.117 0.509 0.000 1.078 35 I CA -0.197 61.309 61.300 0.343 0.000 1.292 35 I CB 0.599 38.718 38.000 0.200 0.000 1.423 35 I HN 0.247 nan 8.210 nan 0.000 0.493 36 W N 5.774 127.167 121.300 0.154 0.000 3.686 36 W HA 0.192 4.852 4.660 -0.001 0.000 0.353 36 W C 0.520 177.083 176.519 0.073 0.000 1.210 36 W CA -0.623 56.785 57.345 0.106 0.000 0.925 36 W CB 1.280 30.806 29.460 0.110 0.000 1.801 36 W HN 0.515 nan 8.180 nan 0.000 0.624 37 N N 1.722 120.051 118.700 -0.619 0.000 2.362 37 N HA 0.023 4.763 4.740 -0.001 0.000 0.211 37 N C -0.388 175.084 175.510 -0.063 0.000 1.170 37 N CA 0.195 52.957 53.050 -0.479 0.000 0.828 37 N CB -0.139 37.884 38.487 -0.772 0.000 1.034 37 N HN 0.204 nan 8.380 nan 0.000 0.475 38 R N 0.420 120.950 120.500 0.050 0.000 2.363 38 R HA 0.295 4.635 4.340 -0.001 0.000 0.297 38 R C 0.087 176.413 176.300 0.045 0.000 1.208 38 R CA -0.451 55.715 56.100 0.111 0.000 1.121 38 R CB 0.402 30.769 30.300 0.112 0.000 1.124 38 R HN 0.009 nan 8.270 nan 0.000 0.561 39 L N 1.642 122.862 121.223 -0.005 0.000 2.313 39 L HA 0.210 4.549 4.340 -0.001 0.000 0.214 39 L C 0.814 177.616 176.870 -0.114 0.000 1.119 39 L CA 0.974 55.717 54.840 -0.161 0.000 0.809 39 L CB -0.028 41.864 42.059 -0.279 0.000 0.933 39 L HN 0.451 nan 8.230 nan 0.000 0.449 40 A N -0.705 122.159 122.820 0.074 0.000 2.343 40 A HA 0.576 4.895 4.320 -0.001 0.000 0.316 40 A C -0.176 177.477 177.584 0.114 0.000 1.104 40 A CA -0.672 51.450 52.037 0.143 0.000 0.768 40 A CB 0.802 19.829 19.000 0.047 0.000 1.213 40 A HN 0.029 nan 8.150 nan 0.000 0.456 41 K N 2.435 122.912 120.400 0.129 0.000 2.098 41 K HA 0.309 4.628 4.320 -0.001 0.000 0.257 41 K C -1.782 174.944 176.600 0.210 0.000 0.999 41 K CA -1.759 54.602 56.287 0.122 0.000 0.924 41 K CB 0.860 33.411 32.500 0.084 0.000 1.028 41 K HN 0.306 nan 8.250 nan 0.000 0.466 42 P HA -0.251 nan 4.420 nan 0.000 0.218 42 P C 0.362 177.718 177.300 0.092 0.000 1.154 42 P CA 1.532 64.707 63.100 0.126 0.000 0.872 42 P CB 0.086 31.809 31.700 0.039 0.000 0.790 43 D N -1.294 119.159 120.400 0.089 0.000 2.413 43 D HA 0.107 4.746 4.640 -0.001 0.000 0.237 43 D C 0.029 176.392 176.300 0.105 0.000 1.171 43 D CA -0.256 53.779 54.000 0.058 0.000 0.839 43 D CB -0.337 40.482 40.800 0.031 0.000 0.950 43 D HN 0.007 nan 8.370 nan 0.000 0.499 44 A N 1.762 124.713 122.820 0.218 0.000 2.310 44 A HA 0.537 4.857 4.320 -0.001 0.000 0.299 44 A C -2.294 175.413 177.584 0.205 0.000 1.147 44 A CA -1.295 50.842 52.037 0.167 0.000 0.818 44 A CB 0.637 19.721 19.000 0.141 0.000 1.096 44 A HN 0.144 nan 8.150 nan 0.000 0.495 45 P HA 0.485 nan 4.420 nan 0.000 0.274 45 P C 0.420 177.698 177.300 -0.037 0.000 1.237 45 P CA 1.044 64.148 63.100 0.008 0.000 0.793 45 P CB 0.934 32.601 31.700 -0.055 0.000 0.977 46 G N 0.331 109.118 108.800 -0.022 0.000 2.592 46 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.684 46 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.684 46 G C -1.195 173.745 174.900 0.068 0.000 1.291 46 G CA -0.707 44.353 45.100 -0.067 0.000 0.891 46 G HN 0.700 nan 8.290 nan 0.000 0.544 47 E N 0.371 120.573 120.200 0.004 0.000 2.105 47 E HA 0.281 4.631 4.350 -0.001 0.000 0.285 47 E C 0.159 176.825 176.600 0.110 0.000 1.055 47 E CA -0.509 55.934 56.400 0.072 0.000 0.843 47 E CB 0.068 29.763 29.700 -0.008 0.000 1.067 47 E HN 0.500 nan 8.360 nan 0.000 0.398 48 H N 5.627 124.692 119.070 -0.009 0.000 2.848 48 H HA 0.173 4.729 4.556 -0.000 0.000 0.317 48 H C 0.416 175.779 175.328 0.059 0.000 1.046 48 H CA 0.063 56.131 56.048 0.033 0.000 1.470 48 H CB 0.438 30.226 29.762 0.044 0.000 1.483 48 H HN 0.473 nan 8.280 nan 0.000 0.548 49 I N 0.930 121.586 120.570 0.144 0.000 3.042 49 I HA 0.423 4.593 4.170 -0.001 0.000 0.310 49 I C -1.479 174.731 176.117 0.154 0.000 1.117 49 I CA -1.426 59.976 61.300 0.169 0.000 1.003 49 I CB 2.445 40.592 38.000 0.245 0.000 1.228 49 I HN 0.272 nan 8.210 nan 0.000 0.443 50 L N 4.370 125.676 121.223 0.139 0.000 2.313 50 L HA 0.633 4.973 4.340 -0.001 0.000 0.283 50 L C -1.541 175.384 176.870 0.091 0.000 1.013 50 L CA -0.289 54.582 54.840 0.051 0.000 0.816 50 L CB 1.471 43.541 42.059 0.018 0.000 1.236 50 L HN 0.625 nan 8.230 nan 0.000 0.419 51 L N 6.603 127.851 121.223 0.041 0.000 2.322 51 L HA 0.646 4.985 4.340 -0.001 0.000 0.281 51 L C -0.788 175.981 176.870 -0.168 0.000 1.014 51 L CA -0.788 54.103 54.840 0.084 0.000 0.815 51 L CB 1.727 43.931 42.059 0.242 0.000 1.247 51 L HN 0.611 nan 8.230 nan 0.000 0.421 52 L N 0.990 121.983 121.223 -0.383 0.000 2.465 52 L HA 1.037 5.376 4.340 -0.001 0.000 0.257 52 L C -0.873 175.395 176.870 -1.004 0.000 0.988 52 L CA -0.197 54.179 54.840 -0.773 0.000 0.827 52 L CB 1.665 43.478 42.059 -0.409 0.000 1.397 52 L HN 0.643 nan 8.230 nan 0.000 0.410 53 G N 1.441 109.361 108.800 -1.466 0.000 2.506 53 G HA2 0.532 4.492 3.960 -0.001 0.000 0.292 53 G HA3 0.532 4.492 3.960 -0.001 0.000 0.292 53 G C -2.086 172.419 174.900 -0.657 0.000 1.425 53 G CA -0.540 44.016 45.100 -0.907 0.000 0.788 53 G HN 0.757 nan 8.290 nan 0.000 0.490 54 Q N -1.184 118.498 119.800 -0.196 0.000 2.433 54 Q HA 0.704 5.044 4.340 -0.001 0.000 0.279 54 Q C -1.105 174.841 176.000 -0.089 0.000 1.105 54 Q CA -1.015 54.698 55.803 -0.150 0.000 0.815 54 Q CB 3.277 31.857 28.738 -0.263 0.000 1.403 54 Q HN 0.400 nan 8.270 nan 0.000 0.435 55 V N 1.426 121.220 119.914 -0.200 0.000 2.540 55 V HA 0.453 4.573 4.120 -0.001 0.000 0.302 55 V C -1.416 174.477 176.094 -0.336 0.000 1.035 55 V CA -0.781 61.460 62.300 -0.098 0.000 0.873 55 V CB 0.998 32.868 31.823 0.078 0.000 0.992 55 V HN 0.615 nan 8.190 nan 0.000 0.428 56 Y N 2.238 122.583 120.300 0.075 0.000 2.364 56 Y HA 0.513 5.062 4.550 -0.001 0.000 0.340 56 Y C 0.345 176.276 175.900 0.051 0.000 0.975 56 Y CA -1.256 56.875 58.100 0.051 0.000 1.089 56 Y CB 1.550 40.016 38.460 0.011 0.000 1.192 56 Y HN 0.878 nan 8.280 nan 0.000 0.454 57 D N 0.070 120.589 120.400 0.198 0.000 2.433 57 D HA 0.202 4.841 4.640 -0.001 0.000 0.255 57 D C 1.441 177.803 176.300 0.103 0.000 1.226 57 D CA -0.347 53.731 54.000 0.131 0.000 1.015 57 D CB 0.495 41.370 40.800 0.124 0.000 1.091 57 D HN 0.644 nan 8.370 nan 0.000 0.527 58 G N -1.050 107.789 108.800 0.066 0.000 2.559 58 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 58 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 58 G C 0.890 175.786 174.900 -0.007 0.000 1.126 58 G CA 0.092 45.211 45.100 0.032 0.000 0.778 58 G HN 0.442 nan 8.290 nan 0.000 0.543 59 N N 0.200 118.886 118.700 -0.023 0.000 2.280 59 N HA 0.119 4.859 4.740 -0.001 0.000 0.192 59 N C 1.570 176.855 175.510 -0.376 0.000 1.109 59 N CA 0.776 53.743 53.050 -0.139 0.000 0.855 59 N CB 0.596 39.071 38.487 -0.019 0.000 0.974 59 N HN 0.342 nan 8.380 nan 0.000 0.482 60 G N 0.697 109.371 108.800 -0.209 0.000 2.132 60 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.228 60 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.228 60 G C -0.486 174.367 174.900 -0.077 0.000 1.000 60 G CA -0.098 44.900 45.100 -0.170 0.000 0.693 60 G HN 0.529 nan 8.290 nan 0.000 0.515 61 H N -0.878 118.326 119.070 0.223 0.000 2.463 61 H HA 0.595 5.151 4.556 -0.001 0.000 0.332 61 H C 0.863 176.276 175.328 0.142 0.000 1.127 61 H CA -1.074 55.082 56.048 0.179 0.000 1.238 61 H CB 1.282 31.102 29.762 0.098 0.000 1.478 61 H HN 0.159 nan 8.280 nan 0.000 0.499 62 L N 2.950 124.280 121.223 0.178 0.000 2.513 62 L HA 0.001 4.340 4.340 -0.001 0.000 0.272 62 L C -0.307 176.584 176.870 0.035 0.000 1.187 62 L CA -0.203 54.612 54.840 -0.042 0.000 0.895 62 L CB 0.331 42.369 42.059 -0.036 0.000 1.147 62 L HN 0.400 nan 8.230 nan 0.000 0.483 63 V N 5.793 125.706 119.914 -0.002 0.000 2.339 63 V HA 0.157 4.277 4.120 -0.001 0.000 0.261 63 V C 1.041 177.195 176.094 0.100 0.000 1.058 63 V CA -0.213 62.125 62.300 0.064 0.000 0.897 63 V CB 0.726 32.588 31.823 0.065 0.000 1.052 63 V HN 0.708 nan 8.190 nan 0.000 0.480 64 R N 2.090 122.674 120.500 0.140 0.000 2.334 64 R HA 0.094 4.434 4.340 -0.001 0.000 0.220 64 R C 0.158 176.676 176.300 0.364 0.000 0.917 64 R CA 0.300 56.535 56.100 0.224 0.000 1.073 64 R CB 0.138 30.575 30.300 0.228 0.000 1.056 64 R HN 0.848 nan 8.270 nan 0.000 0.506 65 D N -0.895 119.694 120.400 0.315 0.000 2.599 65 D HA -0.011 4.628 4.640 -0.001 0.000 0.249 65 D C 0.009 176.521 176.300 0.354 0.000 1.313 65 D CA -0.415 53.856 54.000 0.452 0.000 0.815 65 D CB 0.095 41.054 40.800 0.264 0.000 1.077 65 D HN -0.038 nan 8.370 nan 0.000 0.492 66 S N -0.141 115.742 115.700 0.306 0.000 2.603 66 S HA 0.558 5.028 4.470 -0.001 0.000 0.268 66 S C -0.369 174.448 174.600 0.361 0.000 1.317 66 S CA -0.795 57.558 58.200 0.255 0.000 1.012 66 S CB 0.873 64.173 63.200 0.167 0.000 0.926 66 S HN 0.246 nan 8.310 nan 0.000 0.539 67 F N 1.786 121.824 119.950 0.146 0.000 2.561 67 F HA 0.720 5.246 4.527 -0.001 0.000 0.313 67 F C -1.987 173.897 175.800 0.140 0.000 1.126 67 F CA -1.099 56.986 58.000 0.142 0.000 0.918 67 F CB 1.208 40.259 39.000 0.084 0.000 1.199 67 F HN 0.561 nan 8.300 nan 0.000 0.444 68 L N 4.898 125.706 121.223 -0.692 0.000 2.381 68 L HA 0.564 4.903 4.340 -0.001 0.000 0.268 68 L C -1.008 175.377 176.870 -0.809 0.000 0.997 68 L CA -0.586 53.890 54.840 -0.607 0.000 0.818 68 L CB 2.283 43.951 42.059 -0.653 0.000 1.310 68 L HN 0.549 nan 8.230 nan 0.000 0.416 69 E N 1.633 121.580 120.200 -0.421 0.000 2.210 69 E HA 0.673 5.023 4.350 -0.001 0.000 0.266 69 E C -1.220 175.269 176.600 -0.186 0.000 0.883 69 E CA -0.842 55.364 56.400 -0.323 0.000 0.761 69 E CB 2.956 32.673 29.700 0.029 0.000 1.156 69 E HN 0.422 nan 8.360 nan 0.000 0.412 70 V N -0.038 119.693 119.914 -0.305 0.000 2.769 70 V HA 0.648 4.768 4.120 -0.001 0.000 0.312 70 V C -1.000 175.202 176.094 0.181 0.000 1.061 70 V CA -0.839 61.414 62.300 -0.079 0.000 0.931 70 V CB 2.076 33.805 31.823 -0.156 0.000 1.010 70 V HN 0.823 nan 8.190 nan 0.000 0.433 71 W N 5.821 127.172 121.300 0.085 0.000 2.830 71 W HA 0.668 5.328 4.660 0.000 0.000 0.335 71 W C -1.388 175.290 176.519 0.264 0.000 1.043 71 W CA -0.466 57.020 57.345 0.234 0.000 1.239 71 W CB 2.069 31.692 29.460 0.272 0.000 1.378 71 W HN 1.027 nan 8.180 nan 0.000 0.456 72 Q N 3.858 123.581 119.800 -0.128 0.000 2.462 72 Q HA 0.770 5.110 4.340 -0.001 0.000 0.285 72 Q C -1.379 174.288 176.000 -0.555 0.000 1.035 72 Q CA -0.954 54.711 55.803 -0.231 0.000 0.799 72 Q CB 2.008 30.686 28.738 -0.099 0.000 1.452 72 Q HN 0.373 nan 8.270 nan 0.000 0.404 73 A N 1.269 123.529 122.820 -0.934 0.000 2.313 73 A HA 0.435 4.754 4.320 -0.001 0.000 0.261 73 A C -0.270 177.012 177.584 -0.503 0.000 1.090 73 A CA 0.084 51.511 52.037 -1.017 0.000 0.807 73 A CB 0.018 18.386 19.000 -1.053 0.000 1.055 73 A HN 0.883 nan 8.150 nan 0.000 0.492 74 D N 0.047 120.148 120.400 -0.498 0.000 2.398 74 D HA 0.369 5.009 4.640 -0.001 0.000 0.264 74 D C 1.119 177.046 176.300 -0.622 0.000 1.263 74 D CA 0.208 53.680 54.000 -0.880 0.000 1.037 74 D CB 0.081 40.453 40.800 -0.713 0.000 1.101 74 D HN 0.455 nan 8.370 nan 0.000 0.551 75 A N -0.611 121.855 122.820 -0.589 0.000 2.070 75 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 75 A C 1.403 178.817 177.584 -0.283 0.000 1.159 75 A CA 0.956 52.764 52.037 -0.381 0.000 0.656 75 A CB -0.719 18.092 19.000 -0.315 0.000 0.800 75 A HN 0.515 nan 8.150 nan 0.000 0.453 76 N N -0.411 118.130 118.700 -0.264 0.000 2.322 76 N HA 0.174 4.913 4.740 -0.001 0.000 0.194 76 N C 0.941 176.331 175.510 -0.200 0.000 1.126 76 N CA 0.855 53.789 53.050 -0.192 0.000 0.845 76 N CB 0.240 38.639 38.487 -0.146 0.000 0.976 76 N HN 0.577 nan 8.380 nan 0.000 0.475 77 G N 1.090 109.726 108.800 -0.274 0.000 2.225 77 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 77 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 77 G C -0.309 174.413 174.900 -0.297 0.000 1.060 77 G CA -0.025 44.895 45.100 -0.301 0.000 0.833 77 G HN 0.418 nan 8.290 nan 0.000 0.498 78 E N -0.701 119.306 120.200 -0.320 0.000 2.176 78 E HA 0.540 4.889 4.350 -0.001 0.000 0.267 78 E C -0.625 175.810 176.600 -0.275 0.000 0.893 78 E CA -1.031 55.238 56.400 -0.218 0.000 0.761 78 E CB 0.882 30.512 29.700 -0.116 0.000 1.133 78 E HN 0.222 nan 8.360 nan 0.000 0.409 79 Y N 2.753 122.995 120.300 -0.096 0.000 2.486 79 Y HA 0.072 4.622 4.550 -0.000 0.000 0.348 79 Y C 0.140 176.031 175.900 -0.015 0.000 1.000 79 Y CA -0.276 57.731 58.100 -0.155 0.000 1.253 79 Y CB 0.758 39.162 38.460 -0.093 0.000 1.140 79 Y HN 0.267 nan 8.280 nan 0.000 0.526 80 Q N 4.121 123.999 119.800 0.129 0.000 2.441 80 Q HA 0.060 4.399 4.340 -0.001 0.000 0.234 80 Q C 0.444 176.628 176.000 0.307 0.000 1.078 80 Q CA -0.199 55.718 55.803 0.191 0.000 0.907 80 Q CB 0.784 29.637 28.738 0.192 0.000 1.269 80 Q HN 0.790 nan 8.270 nan 0.000 0.502 81 D N 0.718 121.338 120.400 0.367 0.000 2.213 81 D HA -0.059 4.581 4.640 -0.001 0.000 0.205 81 D C 0.314 176.784 176.300 0.282 0.000 0.961 81 D CA 0.164 54.425 54.000 0.436 0.000 0.853 81 D CB 0.111 41.130 40.800 0.365 0.000 0.967 81 D HN 0.296 nan 8.370 nan 0.000 0.496 82 A N 0.694 123.633 122.820 0.199 0.000 2.545 82 A HA 0.137 4.457 4.320 -0.001 0.000 0.297 82 A C -0.704 176.978 177.584 0.164 0.000 1.340 82 A CA -0.399 51.728 52.037 0.150 0.000 1.016 82 A CB -1.367 17.693 19.000 0.100 0.000 1.122 82 A HN 0.307 nan 8.150 nan 0.000 0.537 83 Y N 3.562 123.915 120.300 0.088 0.000 2.465 83 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 83 Y C 0.258 176.201 175.900 0.072 0.000 1.102 83 Y CA 0.816 58.971 58.100 0.093 0.000 1.358 83 Y CB 0.350 38.868 38.460 0.095 0.000 1.213 83 Y HN 0.741 nan 8.280 nan 0.000 0.525 84 N N 5.273 123.736 118.700 -0.396 0.000 2.521 84 N HA 0.110 4.850 4.740 -0.001 0.000 0.269 84 N C -0.439 174.889 175.510 -0.303 0.000 1.079 84 N CA -0.537 52.393 53.050 -0.201 0.000 0.980 84 N CB 1.022 39.471 38.487 -0.063 0.000 1.667 84 N HN 0.758 nan 8.380 nan 0.000 0.498 85 L N 1.682 122.819 121.223 -0.144 0.000 2.362 85 L HA 0.029 4.369 4.340 -0.001 0.000 0.219 85 L C 1.597 178.435 176.870 -0.052 0.000 1.134 85 L CA 0.903 55.694 54.840 -0.081 0.000 0.807 85 L CB -0.026 42.048 42.059 0.026 0.000 0.927 85 L HN 0.620 nan 8.230 nan 0.000 0.447 86 E N -0.065 120.110 120.200 -0.042 0.000 2.152 86 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 86 E C 0.469 177.055 176.600 -0.023 0.000 0.983 86 E CA 0.047 56.436 56.400 -0.018 0.000 0.818 86 E CB 0.171 29.868 29.700 -0.005 0.000 0.758 86 E HN 0.414 nan 8.360 nan 0.000 0.467 87 N N -0.116 118.551 118.700 -0.055 0.000 2.374 87 N HA -0.055 4.684 4.740 -0.001 0.000 0.241 87 N C 0.382 175.888 175.510 -0.007 0.000 1.262 87 N CA 0.506 53.535 53.050 -0.036 0.000 0.880 87 N CB 0.760 39.201 38.487 -0.077 0.000 1.105 87 N HN 0.072 nan 8.380 nan 0.000 0.438 88 A N 0.753 123.598 122.820 0.042 0.000 2.021 88 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 88 A C 0.268 177.942 177.584 0.151 0.000 1.163 88 A CA 0.744 52.829 52.037 0.081 0.000 0.676 88 A CB -0.085 18.965 19.000 0.083 0.000 0.818 88 A HN 0.580 nan 8.150 nan 0.000 0.453 89 F N 0.038 119.959 119.950 -0.048 0.000 2.574 89 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 89 F C -1.688 174.075 175.800 -0.061 0.000 1.130 89 F CA -1.174 56.789 58.000 -0.061 0.000 0.936 89 F CB 1.401 40.352 39.000 -0.081 0.000 1.219 89 F HN -0.062 nan 8.300 nan 0.000 0.445 90 N N 3.556 121.762 118.700 -0.823 0.000 2.342 90 N HA 0.196 4.936 4.740 -0.001 0.000 0.293 90 N C -0.062 174.805 175.510 -1.073 0.000 1.026 90 N CA -0.382 52.293 53.050 -0.624 0.000 0.857 90 N CB 2.145 40.392 38.487 -0.399 0.000 1.256 90 N HN 0.612 nan 8.380 nan 0.000 0.484 91 S N 0.814 116.244 115.700 -0.450 0.000 2.515 91 S HA 0.030 4.499 4.470 -0.001 0.000 0.231 91 S C 0.209 174.862 174.600 0.087 0.000 0.987 91 S CA 0.542 58.559 58.200 -0.306 0.000 0.936 91 S CB -0.127 62.823 63.200 -0.416 0.000 0.766 91 S HN 0.535 nan 8.310 nan 0.000 0.528 92 F N 0.639 120.731 119.950 0.236 0.000 2.508 92 F HA 0.690 5.216 4.527 -0.001 0.000 0.325 92 F C 0.184 176.121 175.800 0.229 0.000 1.090 92 F CA -0.433 57.806 58.000 0.398 0.000 0.945 92 F CB 1.343 40.638 39.000 0.491 0.000 1.156 92 F HN -0.017 nan 8.300 nan 0.000 0.463 93 G N 4.450 112.819 108.800 -0.717 0.000 2.682 93 G HA2 0.656 4.616 3.960 -0.001 0.000 0.290 93 G HA3 0.656 4.616 3.960 -0.001 0.000 0.290 93 G C -1.963 172.401 174.900 -0.894 0.000 1.425 93 G CA -1.132 43.610 45.100 -0.596 0.000 0.807 93 G HN 0.686 nan 8.290 nan 0.000 0.482 94 R N -0.558 119.606 120.500 -0.559 0.000 2.673 94 R HA 0.762 5.102 4.340 -0.001 0.000 0.281 94 R C -1.310 174.476 176.300 -0.856 0.000 0.991 94 R CA -0.696 55.076 56.100 -0.547 0.000 0.896 94 R CB 2.504 32.773 30.300 -0.050 0.000 1.201 94 R HN 0.600 nan 8.270 nan 0.000 0.457 95 T N 0.056 114.119 114.554 -0.820 0.000 2.816 95 T HA 0.833 5.183 4.350 -0.001 0.000 0.299 95 T C -1.765 172.745 174.700 -0.316 0.000 1.230 95 T CA -0.375 61.237 62.100 -0.814 0.000 1.007 95 T CB 1.935 70.497 68.868 -0.510 0.000 1.289 95 T HN 0.731 nan 8.240 nan 0.000 0.508 96 A N 1.057 123.896 122.820 0.031 0.000 2.609 96 A HA 0.793 5.113 4.320 -0.001 0.000 0.291 96 A C -0.228 177.519 177.584 0.272 0.000 1.096 96 A CA -0.510 51.703 52.037 0.294 0.000 0.684 96 A CB 1.094 20.476 19.000 0.636 0.000 1.282 96 A HN 1.074 nan 8.150 nan 0.000 0.412 97 T N -0.292 114.423 114.554 0.269 0.000 2.882 97 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 97 T C 0.532 175.242 174.700 0.017 0.000 0.992 97 T CA 0.291 62.513 62.100 0.204 0.000 1.076 97 T CB 0.711 69.720 68.868 0.236 0.000 0.961 97 T HN 1.520 nan 8.240 nan 0.000 0.490 98 T N 0.775 115.322 114.554 -0.012 0.000 2.926 98 T HA 0.210 4.560 4.350 -0.001 0.000 0.307 98 T C 0.638 175.319 174.700 -0.032 0.000 1.059 98 T CA -0.643 61.376 62.100 -0.135 0.000 1.122 98 T CB 0.007 68.851 68.868 -0.039 0.000 0.972 98 T HN 0.418 nan 8.240 nan 0.000 0.545 99 F N 1.233 121.205 119.950 0.038 0.000 2.407 99 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 99 F C 2.104 177.926 175.800 0.037 0.000 1.097 99 F CA 0.358 58.381 58.000 0.038 0.000 1.422 99 F CB -0.697 38.319 39.000 0.027 0.000 1.067 99 F HN 0.741 nan 8.300 nan 0.000 0.539 100 D N 0.403 120.904 120.400 0.168 0.000 2.267 100 D HA 0.002 4.642 4.640 -0.001 0.000 0.258 100 D C 2.238 178.584 176.300 0.077 0.000 1.207 100 D CA 0.841 54.905 54.000 0.107 0.000 0.954 100 D CB -0.967 39.880 40.800 0.078 0.000 0.975 100 D HN 0.093 nan 8.370 nan 0.000 0.371 101 A N 0.205 123.055 122.820 0.050 0.000 1.908 101 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 101 A C 2.055 179.655 177.584 0.027 0.000 1.181 101 A CA 3.103 55.160 52.037 0.032 0.000 0.627 101 A CB -1.313 17.695 19.000 0.014 0.000 0.818 101 A HN 1.117 nan 8.150 nan 0.000 0.445 102 G N -1.171 107.651 108.800 0.037 0.000 2.165 102 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.226 102 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.226 102 G C -0.166 174.743 174.900 0.016 0.000 1.035 102 G CA 0.499 45.625 45.100 0.043 0.000 0.744 102 G HN 0.817 nan 8.290 nan 0.000 0.501 103 E N 0.099 120.300 120.200 0.002 0.000 2.212 103 E HA 0.630 4.980 4.350 -0.001 0.000 0.268 103 E C 0.621 177.225 176.600 0.006 0.000 0.902 103 E CA -1.397 54.959 56.400 -0.074 0.000 0.779 103 E CB 1.177 30.797 29.700 -0.132 0.000 1.172 103 E HN 0.414 nan 8.360 nan 0.000 0.409 104 W N 2.524 123.814 121.300 -0.017 0.000 2.578 104 W HA 0.679 5.338 4.660 -0.000 0.000 0.353 104 W C -0.962 175.523 176.519 -0.058 0.000 1.088 104 W CA -0.896 56.427 57.345 -0.037 0.000 1.235 104 W CB 0.790 30.223 29.460 -0.046 0.000 1.362 104 W HN 0.546 nan 8.180 nan 0.000 0.592 105 T N -0.071 114.621 114.554 0.229 0.000 2.916 105 T HA 0.658 5.007 4.350 -0.001 0.000 0.305 105 T C -1.827 172.891 174.700 0.031 0.000 1.119 105 T CA -0.754 61.360 62.100 0.023 0.000 1.008 105 T CB 2.204 71.008 68.868 -0.106 0.000 1.129 105 T HN 0.488 nan 8.240 nan 0.000 0.480 106 L N 2.024 123.211 121.223 -0.060 0.000 2.422 106 L HA 0.573 4.913 4.340 -0.001 0.000 0.264 106 L C -1.160 175.547 176.870 -0.271 0.000 0.984 106 L CA -0.512 54.270 54.840 -0.097 0.000 0.819 106 L CB 2.059 44.178 42.059 0.101 0.000 1.330 106 L HN 0.839 nan 8.230 nan 0.000 0.410 107 H N 3.047 122.141 119.070 0.040 0.000 2.638 107 H HA 0.553 5.109 4.556 -0.001 0.000 0.317 107 H C -0.553 174.800 175.328 0.040 0.000 1.006 107 H CA -0.243 55.839 56.048 0.055 0.000 1.222 107 H CB 1.876 31.674 29.762 0.058 0.000 1.419 107 H HN 0.633 nan 8.280 nan 0.000 0.489 108 T N 1.601 116.229 114.554 0.124 0.000 2.606 108 T HA 0.481 4.830 4.350 -0.001 0.000 0.289 108 T C -1.079 173.606 174.700 -0.024 0.000 1.113 108 T CA -0.265 61.895 62.100 0.100 0.000 1.106 108 T CB 1.056 70.002 68.868 0.130 0.000 1.611 108 T HN 0.366 nan 8.240 nan 0.000 0.471 109 V N 0.325 120.214 119.914 -0.042 0.000 2.962 109 V HA 0.759 4.878 4.120 -0.001 0.000 0.313 109 V C -0.527 175.460 176.094 -0.178 0.000 1.099 109 V CA -1.076 61.110 62.300 -0.191 0.000 0.971 109 V CB 1.619 33.222 31.823 -0.366 0.000 1.028 109 V HN 0.940 nan 8.190 nan 0.000 0.430 110 K N 4.562 124.820 120.400 -0.237 0.000 2.412 110 K HA 0.339 4.659 4.320 -0.001 0.000 0.284 110 K C -2.236 174.147 176.600 -0.362 0.000 1.046 110 K CA -1.302 54.747 56.287 -0.396 0.000 0.999 110 K CB 0.611 32.817 32.500 -0.490 0.000 0.941 110 K HN 0.723 nan 8.250 nan 0.000 0.474 111 P HA 0.053 nan 4.420 nan 0.000 0.272 111 P C -0.144 176.959 177.300 -0.328 0.000 1.223 111 P CA -0.341 62.554 63.100 -0.341 0.000 0.784 111 P CB 1.010 32.523 31.700 -0.312 0.000 0.923 112 G N 1.067 109.667 108.800 -0.334 0.000 2.580 112 G HA2 0.384 4.344 3.960 -0.001 0.000 0.278 112 G HA3 0.384 4.344 3.960 -0.001 0.000 0.278 112 G C -0.443 174.314 174.900 -0.239 0.000 1.212 112 G CA -0.612 44.333 45.100 -0.259 0.000 0.939 112 G HN 0.362 nan 8.290 nan 0.000 0.513 113 V N -0.051 119.768 119.914 -0.158 0.000 2.649 113 V HA 0.425 4.544 4.120 -0.001 0.000 0.292 113 V C 0.581 176.621 176.094 -0.091 0.000 1.055 113 V CA -0.269 61.974 62.300 -0.095 0.000 1.023 113 V CB 0.951 32.747 31.823 -0.045 0.000 0.992 113 V HN 0.781 nan 8.190 nan 0.000 0.480 114 V N 2.540 122.432 119.914 -0.037 0.000 2.789 114 V HA 0.716 4.835 4.120 -0.001 0.000 0.311 114 V C -0.574 175.558 176.094 0.063 0.000 1.073 114 V CA -0.910 61.397 62.300 0.012 0.000 0.921 114 V CB 2.275 34.118 31.823 0.033 0.000 1.009 114 V HN 0.751 nan 8.190 nan 0.000 0.426 115 N N 3.643 122.375 118.700 0.053 0.000 2.508 115 N HA 0.409 5.148 4.740 -0.001 0.000 0.285 115 N C -0.270 175.271 175.510 0.052 0.000 1.144 115 N CA -0.311 52.767 53.050 0.045 0.000 0.978 115 N CB 0.992 39.496 38.487 0.029 0.000 1.180 115 N HN 1.049 nan 8.380 nan 0.000 0.484 116 N N -0.276 118.444 118.700 0.033 0.000 2.408 116 N HA 0.216 4.955 4.740 -0.001 0.000 0.260 116 N C 0.727 176.243 175.510 0.010 0.000 1.242 116 N CA -0.338 52.720 53.050 0.013 0.000 0.959 116 N CB 0.147 38.631 38.487 -0.006 0.000 1.201 116 N HN 0.424 nan 8.380 nan 0.000 0.511 117 A N 0.260 123.079 122.820 -0.001 0.000 1.948 117 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 117 A C 1.971 179.557 177.584 0.003 0.000 1.177 117 A CA 2.290 54.328 52.037 0.001 0.000 0.636 117 A CB -1.421 17.575 19.000 -0.007 0.000 0.815 117 A HN 0.933 nan 8.150 nan 0.000 0.449 118 A N -2.079 120.742 122.820 0.001 0.000 2.238 118 A HA 0.408 4.728 4.320 -0.001 0.000 0.208 118 A C 1.826 179.413 177.584 0.005 0.000 1.177 118 A CA 1.173 53.211 52.037 0.003 0.000 0.804 118 A CB -0.982 18.018 19.000 0.000 0.000 0.823 118 A HN 1.951 nan 8.150 nan 0.000 0.482 119 G N -1.713 107.092 108.800 0.009 0.000 2.176 119 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 119 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 119 G C 0.171 175.078 174.900 0.011 0.000 0.979 119 G CA 0.159 45.265 45.100 0.010 0.000 0.641 119 G HN 0.821 nan 8.290 nan 0.000 0.530 120 V N 2.543 122.463 119.914 0.011 0.000 2.546 120 V HA 0.497 4.617 4.120 -0.001 0.000 0.284 120 V C -1.355 174.752 176.094 0.022 0.000 1.050 120 V CA -1.528 60.780 62.300 0.013 0.000 0.981 120 V CB 1.463 33.291 31.823 0.008 0.000 0.990 120 V HN 0.194 nan 8.190 nan 0.000 0.474 121 P HA 0.261 nan 4.420 nan 0.000 0.275 121 P C -0.763 176.572 177.300 0.058 0.000 1.227 121 P CA -0.156 62.966 63.100 0.037 0.000 0.781 121 P CB 0.656 32.371 31.700 0.026 0.000 0.906 122 M N 1.729 121.384 119.600 0.091 0.000 2.404 122 M HA 0.511 4.990 4.480 -0.001 0.000 0.338 122 M C 0.515 176.940 176.300 0.209 0.000 1.150 122 M CA -0.894 54.497 55.300 0.152 0.000 1.016 122 M CB 2.135 34.848 32.600 0.189 0.000 1.672 122 M HN 0.336 nan 8.290 nan 0.000 0.448 123 A N 3.539 126.537 122.820 0.296 0.000 2.425 123 A HA 0.448 4.768 4.320 -0.001 0.000 0.242 123 A C -2.414 175.354 177.584 0.306 0.000 1.077 123 A CA -1.104 51.119 52.037 0.310 0.000 0.781 123 A CB -0.786 18.454 19.000 0.401 0.000 1.020 123 A HN 0.445 nan 8.150 nan 0.000 0.494 124 P HA 0.093 nan 4.420 nan 0.000 0.260 124 P C -0.543 176.826 177.300 0.115 0.000 1.172 124 P CA 1.086 64.226 63.100 0.067 0.000 0.760 124 P CB 0.116 31.823 31.700 0.012 0.000 0.773 125 H N 2.002 120.993 119.070 -0.132 0.000 3.037 125 H HA 0.526 5.081 4.556 -0.000 0.000 0.355 125 H C -1.466 173.729 175.328 -0.222 0.000 1.263 125 H CA -1.046 54.754 56.048 -0.414 0.000 1.129 125 H CB 1.013 30.261 29.762 -0.857 0.000 1.861 125 H HN 0.151 nan 8.280 nan 0.000 0.546 126 I N 2.394 122.868 120.570 -0.160 0.000 2.418 126 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 126 I C -0.467 175.670 176.117 0.033 0.000 1.008 126 I CA -0.842 60.415 61.300 -0.071 0.000 1.104 126 I CB 1.712 39.644 38.000 -0.113 0.000 1.264 126 I HN 0.419 nan 8.210 nan 0.000 0.438 127 N N 7.800 126.608 118.700 0.180 0.000 2.430 127 N HA 0.448 5.188 4.740 -0.001 0.000 0.265 127 N C -0.600 175.043 175.510 0.222 0.000 1.100 127 N CA -0.017 53.184 53.050 0.252 0.000 0.961 127 N CB 2.025 40.725 38.487 0.356 0.000 1.075 127 N HN 0.467 nan 8.380 nan 0.000 0.478 128 I N 0.868 121.567 120.570 0.215 0.000 2.530 128 I HA 0.210 4.379 4.170 -0.001 0.000 0.297 128 I C 0.036 176.289 176.117 0.227 0.000 1.011 128 I CA -0.579 60.811 61.300 0.150 0.000 1.107 128 I CB 1.835 39.887 38.000 0.088 0.000 1.285 128 I HN 0.226 nan 8.210 nan 0.000 0.436 129 S N 5.767 121.544 115.700 0.129 0.000 2.552 129 S HA 0.532 5.001 4.470 -0.001 0.000 0.314 129 S C -0.859 173.647 174.600 -0.157 0.000 1.099 129 S CA -0.427 57.796 58.200 0.039 0.000 1.070 129 S CB 1.456 64.769 63.200 0.188 0.000 0.998 129 S HN 0.351 nan 8.310 nan 0.000 0.474 130 L N 4.782 125.817 121.223 -0.314 0.000 2.296 130 L HA 0.754 5.094 4.340 -0.001 0.000 0.286 130 L C -1.713 174.901 176.870 -0.426 0.000 1.023 130 L CA -0.130 54.556 54.840 -0.256 0.000 0.812 130 L CB 0.250 42.222 42.059 -0.145 0.000 1.223 130 L HN 0.527 nan 8.230 nan 0.000 0.421 131 F N 4.045 124.025 119.950 0.051 0.000 2.577 131 F HA 0.931 5.458 4.527 -0.001 0.000 0.318 131 F C 0.226 176.075 175.800 0.082 0.000 1.065 131 F CA -0.090 57.968 58.000 0.097 0.000 0.929 131 F CB 2.164 41.297 39.000 0.222 0.000 1.237 131 F HN 0.740 nan 8.300 nan 0.000 0.468 132 A N 1.562 124.514 122.820 0.219 0.000 2.481 132 A HA 0.534 4.853 4.320 -0.001 0.000 0.295 132 A C -1.297 176.314 177.584 0.044 0.000 0.986 132 A CA -1.186 50.919 52.037 0.114 0.000 0.617 132 A CB 0.950 20.005 19.000 0.092 0.000 1.364 132 A HN 0.902 nan 8.150 nan 0.000 0.452 133 R N 0.400 120.902 120.500 0.003 0.000 2.537 133 R HA 0.481 4.821 4.340 -0.001 0.000 0.280 133 R C 0.953 177.241 176.300 -0.019 0.000 1.058 133 R CA 1.081 57.159 56.100 -0.037 0.000 1.057 133 R CB 0.424 30.672 30.300 -0.087 0.000 0.973 133 R HN 2.606 nan 8.270 nan 0.000 0.438 134 G N 3.022 111.808 108.800 -0.024 0.000 2.241 134 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.244 134 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.244 134 G C 0.105 174.986 174.900 -0.030 0.000 0.998 134 G CA 0.136 45.223 45.100 -0.022 0.000 0.621 134 G HN 0.579 nan 8.290 nan 0.000 0.519 135 I N 1.999 122.552 120.570 -0.027 0.000 2.328 135 I HA 0.281 4.451 4.170 -0.001 0.000 0.287 135 I C 0.990 177.090 176.117 -0.028 0.000 1.012 135 I CA -0.990 60.278 61.300 -0.053 0.000 1.195 135 I CB 1.287 39.239 38.000 -0.080 0.000 1.350 135 I HN -0.056 nan 8.210 nan 0.000 0.464 136 N N 5.264 123.938 118.700 -0.043 0.000 2.106 136 N HA 0.047 4.786 4.740 -0.001 0.000 0.188 136 N C 0.327 175.834 175.510 -0.005 0.000 1.029 136 N CA 1.334 54.370 53.050 -0.022 0.000 0.848 136 N CB 0.534 39.001 38.487 -0.032 0.000 1.007 136 N HN 0.511 nan 8.380 nan 0.000 0.423 137 I N 2.015 122.552 120.570 -0.054 0.000 2.466 137 I HA 0.069 4.239 4.170 -0.001 0.000 0.289 137 I C -0.337 175.660 176.117 -0.200 0.000 1.026 137 I CA -0.899 60.360 61.300 -0.069 0.000 1.078 137 I CB 1.245 39.175 38.000 -0.116 0.000 1.249 137 I HN 0.190 nan 8.210 nan 0.000 0.429 138 H N 6.818 125.682 119.070 -0.344 0.000 3.016 138 H HA 0.091 4.647 4.556 -0.001 0.000 0.345 138 H C -1.319 173.601 175.328 -0.680 0.000 1.066 138 H CA -0.080 55.541 56.048 -0.712 0.000 1.390 138 H CB 0.375 29.288 29.762 -1.414 0.000 1.344 138 H HN 0.477 nan 8.280 nan 0.000 0.605 139 L N 3.702 124.546 121.223 -0.632 0.000 2.275 139 L HA 0.204 4.543 4.340 -0.001 0.000 0.288 139 L C 0.353 177.015 176.870 -0.346 0.000 1.046 139 L CA -0.551 53.929 54.840 -0.600 0.000 0.805 139 L CB 0.819 42.356 42.059 -0.871 0.000 1.193 139 L HN 0.573 nan 8.230 nan 0.000 0.426 140 H N 1.660 120.723 119.070 -0.012 0.000 2.467 140 H HA 0.487 5.042 4.556 -0.001 0.000 0.326 140 H C -0.293 175.290 175.328 0.426 0.000 1.094 140 H CA -0.155 56.029 56.048 0.228 0.000 1.253 140 H CB 2.187 32.135 29.762 0.309 0.000 1.439 140 H HN 0.507 nan 8.280 nan 0.000 0.479 141 T N 2.209 117.108 114.554 0.574 0.000 2.754 141 T HA 0.517 4.867 4.350 -0.001 0.000 0.296 141 T C -0.955 174.039 174.700 0.491 0.000 1.205 141 T CA -0.786 61.600 62.100 0.476 0.000 1.009 141 T CB 1.754 70.819 68.868 0.328 0.000 1.368 141 T HN 0.590 nan 8.240 nan 0.000 0.509 142 R N 1.163 121.927 120.500 0.441 0.000 2.621 142 R HA 0.550 4.890 4.340 -0.001 0.000 0.284 142 R C -1.346 174.893 176.300 -0.102 0.000 0.998 142 R CA -0.815 55.397 56.100 0.187 0.000 0.895 142 R CB 2.118 32.538 30.300 0.201 0.000 1.195 142 R HN 0.512 nan 8.270 nan 0.000 0.450 143 L N 3.546 124.501 121.223 -0.447 0.000 2.280 143 L HA 0.478 4.818 4.340 -0.001 0.000 0.287 143 L C -1.369 175.021 176.870 -0.801 0.000 1.023 143 L CA -0.573 53.724 54.840 -0.905 0.000 0.819 143 L CB 0.499 41.915 42.059 -1.072 0.000 1.212 143 L HN 0.559 nan 8.230 nan 0.000 0.420 144 Y N 3.634 123.577 120.300 -0.595 0.000 2.568 144 Y HA 0.531 5.080 4.550 -0.001 0.000 0.327 144 Y C -0.505 174.982 175.900 -0.688 0.000 1.163 144 Y CA -0.357 57.473 58.100 -0.449 0.000 1.219 144 Y CB 1.578 39.967 38.460 -0.118 0.000 1.308 144 Y HN 0.350 nan 8.280 nan 0.000 0.503 145 F N 0.725 120.703 119.950 0.045 0.000 2.469 145 F HA 0.218 4.745 4.527 -0.000 0.000 0.332 145 F C 1.013 176.869 175.800 0.093 0.000 1.103 145 F CA -1.131 56.828 58.000 -0.067 0.000 0.979 145 F CB 1.084 39.904 39.000 -0.300 0.000 1.137 145 F HN 0.561 nan 8.300 nan 0.000 0.463 146 D N 0.277 120.870 120.400 0.322 0.000 2.219 146 D HA -0.195 4.445 4.640 -0.001 0.000 0.205 146 D C 0.948 177.383 176.300 0.225 0.000 0.970 146 D CA 1.168 55.313 54.000 0.241 0.000 0.851 146 D CB -0.541 40.386 40.800 0.212 0.000 0.943 146 D HN 0.587 nan 8.370 nan 0.000 0.488 147 D N 0.145 120.720 120.400 0.292 0.000 2.323 147 D HA -0.075 4.565 4.640 -0.001 0.000 0.239 147 D C 0.286 176.675 176.300 0.149 0.000 1.129 147 D CA 0.086 54.210 54.000 0.206 0.000 0.865 147 D CB -0.204 40.734 40.800 0.229 0.000 0.913 147 D HN 0.189 nan 8.370 nan 0.000 0.517 148 E N -0.159 120.139 120.200 0.163 0.000 2.887 148 E HA 0.277 4.627 4.350 -0.001 0.000 0.206 148 E C 1.270 177.935 176.600 0.109 0.000 0.983 148 E CA -0.144 56.333 56.400 0.128 0.000 1.141 148 E CB 0.938 30.739 29.700 0.167 0.000 1.061 148 E HN 0.273 nan 8.360 nan 0.000 0.468 149 A N 1.003 123.877 122.820 0.091 0.000 1.940 149 A HA -0.327 3.993 4.320 -0.001 0.000 0.221 149 A C 2.142 179.750 177.584 0.041 0.000 1.190 149 A CA 1.759 53.832 52.037 0.060 0.000 0.647 149 A CB -0.291 18.740 19.000 0.051 0.000 0.821 149 A HN 0.251 nan 8.150 nan 0.000 0.457 150 Q N -1.109 118.715 119.800 0.041 0.000 2.020 150 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 150 Q C 2.554 178.572 176.000 0.031 0.000 0.982 150 Q CA 1.453 57.274 55.803 0.029 0.000 0.838 150 Q CB -0.384 28.369 28.738 0.024 0.000 0.899 150 Q HN 0.702 nan 8.270 nan 0.000 0.423 151 A N 1.569 124.418 122.820 0.047 0.000 1.877 151 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 151 A C 1.758 179.378 177.584 0.060 0.000 1.186 151 A CA 1.701 53.774 52.037 0.060 0.000 0.620 151 A CB -0.664 18.387 19.000 0.086 0.000 0.822 151 A HN 0.328 nan 8.150 nan 0.000 0.443 152 N N 0.841 119.576 118.700 0.059 0.000 2.061 152 N HA -0.184 4.556 4.740 -0.001 0.000 0.193 152 N C 1.836 177.313 175.510 -0.055 0.000 1.030 152 N CA 1.808 54.849 53.050 -0.015 0.000 0.856 152 N CB -0.804 37.666 38.487 -0.029 0.000 1.023 152 N HN 0.485 nan 8.380 nan 0.000 0.424 153 A N 1.080 123.887 122.820 -0.021 0.000 1.986 153 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 153 A C 1.705 179.277 177.584 -0.021 0.000 1.171 153 A CA 1.486 53.509 52.037 -0.023 0.000 0.640 153 A CB -0.236 18.760 19.000 -0.007 0.000 0.811 153 A HN 0.362 nan 8.150 nan 0.000 0.451 154 K N -1.419 118.977 120.400 -0.007 0.000 2.399 154 K HA 0.166 4.486 4.320 -0.001 0.000 0.204 154 K C -0.079 176.522 176.600 0.001 0.000 1.023 154 K CA -0.282 56.004 56.287 -0.002 0.000 1.127 154 K CB -0.035 32.470 32.500 0.009 0.000 0.856 154 K HN 0.370 nan 8.250 nan 0.000 0.514 155 C N 4.254 123.548 119.300 -0.010 0.000 2.651 155 C HA 0.113 4.573 4.460 -0.001 0.000 0.410 155 C C -0.777 174.201 174.990 -0.019 0.000 1.372 155 C CA -1.823 57.197 59.018 0.004 0.000 1.707 155 C CB 0.347 28.085 27.740 -0.003 0.000 2.501 155 C HN 0.358 nan 8.230 nan 0.000 0.598 156 P HA -0.094 nan 4.420 nan 0.000 0.220 156 P C 1.486 178.765 177.300 -0.036 0.000 1.148 156 P CA 1.368 64.458 63.100 -0.018 0.000 0.803 156 P CB 0.102 31.795 31.700 -0.012 0.000 0.782 157 V N -0.161 119.723 119.914 -0.050 0.000 2.331 157 V HA -0.143 3.977 4.120 -0.001 0.000 0.242 157 V C 2.598 178.661 176.094 -0.052 0.000 1.034 157 V CA 1.089 63.334 62.300 -0.091 0.000 1.027 157 V CB -1.194 30.523 31.823 -0.178 0.000 0.667 157 V HN -0.007 nan 8.190 nan 0.000 0.457 158 L N 0.868 122.037 121.223 -0.090 0.000 2.079 158 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 158 L C 2.138 178.972 176.870 -0.060 0.000 1.081 158 L CA 1.816 56.571 54.840 -0.142 0.000 0.752 158 L CB -1.114 40.710 42.059 -0.391 0.000 0.896 158 L HN 0.364 nan 8.230 nan 0.000 0.433 159 N N -0.751 117.920 118.700 -0.049 0.000 2.453 159 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 159 N C 1.766 177.275 175.510 -0.002 0.000 1.041 159 N CA 0.801 53.836 53.050 -0.025 0.000 0.900 159 N CB -0.009 38.463 38.487 -0.024 0.000 0.961 159 N HN 0.407 nan 8.380 nan 0.000 0.443 160 L N 0.718 121.948 121.223 0.013 0.000 2.313 160 L HA 0.095 4.435 4.340 -0.001 0.000 0.214 160 L C 0.641 177.546 176.870 0.059 0.000 1.119 160 L CA 0.301 55.162 54.840 0.036 0.000 0.809 160 L CB -0.047 42.036 42.059 0.040 0.000 0.933 160 L HN 0.005 nan 8.230 nan 0.000 0.449 161 I N 0.536 121.146 120.570 0.066 0.000 2.406 161 I HA -0.049 4.121 4.170 -0.001 0.000 0.293 161 I C 1.339 177.470 176.117 0.024 0.000 1.101 161 I CA 0.009 61.344 61.300 0.059 0.000 1.334 161 I CB 0.609 38.644 38.000 0.059 0.000 1.421 161 I HN 0.199 nan 8.210 nan 0.000 0.513 162 E N 4.314 124.527 120.200 0.022 0.000 2.065 162 E HA -0.213 4.137 4.350 -0.001 0.000 0.201 162 E C 0.303 176.904 176.600 0.002 0.000 1.016 162 E CA 1.224 57.631 56.400 0.011 0.000 0.818 162 E CB 0.057 29.764 29.700 0.011 0.000 0.749 162 E HN 0.594 nan 8.360 nan 0.000 0.453 163 Q N 0.195 119.993 119.800 -0.003 0.000 2.322 163 Q HA 0.120 4.460 4.340 -0.001 0.000 0.256 163 Q C -1.922 174.069 176.000 -0.015 0.000 0.960 163 Q CA -1.740 54.057 55.803 -0.010 0.000 0.934 163 Q CB 1.126 29.856 28.738 -0.013 0.000 1.200 163 Q HN -0.004 nan 8.270 nan 0.000 0.435 164 P HA -0.239 nan 4.420 nan 0.000 0.216 164 P C 0.780 178.067 177.300 -0.022 0.000 1.154 164 P CA 1.576 64.665 63.100 -0.019 0.000 0.865 164 P CB 0.468 32.159 31.700 -0.015 0.000 0.789 165 Q N -0.920 118.867 119.800 -0.021 0.000 2.181 165 Q HA -0.125 4.215 4.340 -0.001 0.000 0.205 165 Q C 2.090 178.072 176.000 -0.031 0.000 0.980 165 Q CA 1.332 57.120 55.803 -0.024 0.000 0.862 165 Q CB -0.670 28.055 28.738 -0.023 0.000 0.905 165 Q HN 0.314 nan 8.270 nan 0.000 0.429 166 R N 0.302 120.781 120.500 -0.035 0.000 2.148 166 R HA 0.022 4.362 4.340 -0.001 0.000 0.227 166 R C 2.125 178.396 176.300 -0.049 0.000 1.103 166 R CA 0.873 56.942 56.100 -0.050 0.000 0.983 166 R CB -0.131 30.136 30.300 -0.055 0.000 0.874 166 R HN 0.272 nan 8.270 nan 0.000 0.451 167 R N 0.968 121.446 120.500 -0.036 0.000 2.081 167 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 167 R C 1.989 178.273 176.300 -0.026 0.000 1.131 167 R CA 1.329 57.405 56.100 -0.041 0.000 0.960 167 R CB -0.212 30.052 30.300 -0.060 0.000 0.856 167 R HN 0.345 nan 8.270 nan 0.000 0.436 168 E N 0.119 120.309 120.200 -0.018 0.000 2.130 168 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 168 E C 2.043 178.661 176.600 0.030 0.000 0.998 168 E CA 1.893 58.296 56.400 0.005 0.000 0.806 168 E CB -0.200 29.498 29.700 -0.003 0.000 0.738 168 E HN 0.489 nan 8.360 nan 0.000 0.459 169 T N -0.523 114.032 114.554 0.003 0.000 2.849 169 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 169 T C 1.722 176.501 174.700 0.131 0.000 1.066 169 T CA 0.878 62.976 62.100 -0.003 0.000 1.130 169 T CB -0.234 68.578 68.868 -0.094 0.000 0.864 169 T HN 0.117 nan 8.240 nan 0.000 0.481 170 L N -0.155 121.174 121.223 0.177 0.000 2.591 170 L HA 0.407 4.747 4.340 -0.001 0.000 0.228 170 L C 0.505 177.575 176.870 0.333 0.000 1.133 170 L CA -0.015 55.031 54.840 0.344 0.000 0.880 170 L CB -0.233 41.989 42.059 0.271 0.000 1.033 170 L HN 0.283 nan 8.230 nan 0.000 0.450 171 I N 0.945 121.666 120.570 0.251 0.000 2.312 171 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 171 I C 0.740 177.004 176.117 0.245 0.000 1.031 171 I CA -0.207 61.202 61.300 0.183 0.000 1.293 171 I CB 1.153 39.222 38.000 0.116 0.000 1.403 171 I HN -0.043 nan 8.210 nan 0.000 0.484 172 A N 5.346 128.257 122.820 0.152 0.000 2.388 172 A HA 0.625 4.945 4.320 -0.001 0.000 0.257 172 A C 0.381 178.158 177.584 0.321 0.000 1.095 172 A CA -0.515 51.677 52.037 0.258 0.000 0.791 172 A CB 0.230 19.262 19.000 0.053 0.000 1.029 172 A HN 0.711 nan 8.150 nan 0.000 0.489 173 K N 2.676 123.257 120.400 0.302 0.000 2.264 173 K HA 0.409 4.729 4.320 -0.001 0.000 0.277 173 K C 0.203 176.915 176.600 0.188 0.000 1.067 173 K CA -0.536 55.887 56.287 0.227 0.000 0.900 173 K CB 0.322 32.898 32.500 0.127 0.000 1.124 173 K HN 0.892 nan 8.250 nan 0.000 0.469 174 R N 1.581 122.161 120.500 0.134 0.000 2.570 174 R HA 0.322 4.661 4.340 -0.001 0.000 0.277 174 R C 0.138 176.329 176.300 -0.182 0.000 1.039 174 R CA 0.721 56.639 56.100 -0.302 0.000 1.065 174 R CB -0.311 29.813 30.300 -0.292 0.000 0.964 174 R HN 0.994 nan 8.270 nan 0.000 0.428 175 C N 0.802 119.959 119.300 -0.239 0.000 3.275 175 C HA 0.715 5.175 4.460 -0.001 0.000 0.373 175 C C -0.869 174.033 174.990 -0.147 0.000 1.934 175 C CA -0.986 57.951 59.018 -0.134 0.000 1.228 175 C CB 1.407 29.103 27.740 -0.074 0.000 2.317 175 C HN 0.906 nan 8.230 nan 0.000 0.437 176 E N -0.543 119.605 120.200 -0.088 0.000 2.340 176 E HA 0.766 5.116 4.350 -0.001 0.000 0.273 176 E C -1.936 174.640 176.600 -0.040 0.000 0.891 176 E CA -0.502 55.859 56.400 -0.066 0.000 0.757 176 E CB 2.371 32.040 29.700 -0.051 0.000 1.231 176 E HN 0.688 nan 8.360 nan 0.000 0.439 177 V N 4.184 124.083 119.914 -0.025 0.000 2.569 177 V HA 0.216 4.336 4.120 -0.001 0.000 0.301 177 V C -0.820 175.277 176.094 0.005 0.000 1.044 177 V CA -0.636 61.658 62.300 -0.009 0.000 0.874 177 V CB 1.836 33.654 31.823 -0.009 0.000 1.002 177 V HN 0.981 nan 8.190 nan 0.000 0.424 178 D N 4.089 124.492 120.400 0.006 0.000 2.751 178 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 178 D C 1.267 177.571 176.300 0.007 0.000 1.149 178 D CA 1.445 55.451 54.000 0.011 0.000 0.682 178 D CB -0.708 40.105 40.800 0.022 0.000 1.068 178 D HN 1.498 nan 8.370 nan 0.000 0.429 179 G N 0.363 109.162 108.800 -0.001 0.000 2.179 179 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.257 179 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.257 179 G C 0.222 175.121 174.900 -0.002 0.000 1.010 179 G CA 1.030 46.126 45.100 -0.005 0.000 0.736 179 G HN 0.605 nan 8.290 nan 0.000 0.513 180 K N 0.436 120.838 120.400 0.003 0.000 2.164 180 K HA 0.567 4.887 4.320 -0.001 0.000 0.258 180 K C 0.293 176.888 176.600 -0.008 0.000 0.951 180 K CA -0.438 55.859 56.287 0.016 0.000 0.844 180 K CB 0.843 33.372 32.500 0.047 0.000 1.099 180 K HN 0.017 nan 8.250 nan 0.000 0.435 181 T N 2.127 116.677 114.554 -0.006 0.000 2.817 181 T HA 0.352 4.701 4.350 -0.001 0.000 0.295 181 T C -0.427 174.243 174.700 -0.050 0.000 0.958 181 T CA -0.292 61.770 62.100 -0.063 0.000 1.157 181 T CB 0.862 69.707 68.868 -0.038 0.000 0.898 181 T HN 0.610 nan 8.240 nan 0.000 0.536 182 A N 3.361 126.088 122.820 -0.156 0.000 2.454 182 A HA 0.795 5.115 4.320 -0.001 0.000 0.302 182 A C -1.711 175.727 177.584 -0.243 0.000 1.079 182 A CA -0.888 51.102 52.037 -0.078 0.000 0.731 182 A CB 1.306 20.278 19.000 -0.046 0.000 1.299 182 A HN 0.751 nan 8.150 nan 0.000 0.413 183 Y N 0.026 120.371 120.300 0.074 0.000 2.425 183 Y HA 0.641 5.191 4.550 -0.000 0.000 0.344 183 Y C 0.299 176.229 175.900 0.050 0.000 0.969 183 Y CA -0.493 57.671 58.100 0.105 0.000 1.052 183 Y CB 2.021 40.602 38.460 0.201 0.000 1.215 183 Y HN 0.800 nan 8.280 nan 0.000 0.451 184 R N 3.148 123.765 120.500 0.195 0.000 2.346 184 R HA 0.588 4.928 4.340 -0.001 0.000 0.311 184 R C -2.078 174.359 176.300 0.228 0.000 0.983 184 R CA -0.483 55.675 56.100 0.098 0.000 0.880 184 R CB 0.671 30.988 30.300 0.030 0.000 1.100 184 R HN 0.662 nan 8.270 nan 0.000 0.453 185 F N 4.352 124.299 119.950 -0.004 0.000 2.716 185 F HA 0.346 4.873 4.527 -0.001 0.000 0.354 185 F C -1.394 174.500 175.800 0.156 0.000 1.168 185 F CA -0.938 57.125 58.000 0.104 0.000 1.045 185 F CB 1.223 40.330 39.000 0.179 0.000 1.311 185 F HN 0.536 nan 8.300 nan 0.000 0.477 186 D N 6.420 126.652 120.400 -0.280 0.000 2.210 186 D HA 0.439 5.079 4.640 -0.001 0.000 0.249 186 D C -0.112 175.967 176.300 -0.367 0.000 1.078 186 D CA 0.183 54.091 54.000 -0.153 0.000 0.875 186 D CB 2.177 43.006 40.800 0.048 0.000 1.175 186 D HN 0.412 nan 8.370 nan 0.000 0.440 187 I N 2.117 122.629 120.570 -0.096 0.000 2.377 187 I HA 0.333 4.503 4.170 -0.001 0.000 0.293 187 I C 0.376 176.567 176.117 0.124 0.000 0.987 187 I CA -0.722 60.536 61.300 -0.070 0.000 1.185 187 I CB 1.316 39.369 38.000 0.089 0.000 1.341 187 I HN -0.037 nan 8.210 nan 0.000 0.455 188 R N 6.249 126.795 120.500 0.076 0.000 2.310 188 R HA 0.431 4.770 4.340 -0.001 0.000 0.316 188 R C 0.593 177.008 176.300 0.191 0.000 1.004 188 R CA -0.501 55.678 56.100 0.132 0.000 0.900 188 R CB 1.522 31.832 30.300 0.017 0.000 1.152 188 R HN 0.684 nan 8.270 nan 0.000 0.513 189 I N 0.780 121.502 120.570 0.254 0.000 2.286 189 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 189 I C 0.994 177.250 176.117 0.232 0.000 1.115 189 I CA 1.570 63.048 61.300 0.297 0.000 1.392 189 I CB 0.138 38.209 38.000 0.118 0.000 1.065 189 I HN 0.497 nan 8.210 nan 0.000 0.418 190 Q N -0.780 119.099 119.800 0.132 0.000 2.377 190 Q HA 0.464 4.804 4.340 -0.001 0.000 0.279 190 Q C -0.265 175.757 176.000 0.036 0.000 1.049 190 Q CA 0.085 55.935 55.803 0.079 0.000 0.825 190 Q CB 2.205 30.976 28.738 0.054 0.000 1.401 190 Q HN 0.297 nan 8.270 nan 0.000 0.404 191 G N 2.094 110.903 108.800 0.016 0.000 2.499 191 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.232 191 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.232 191 G C -0.657 174.227 174.900 -0.027 0.000 1.251 191 G CA -0.062 45.032 45.100 -0.010 0.000 0.917 191 G HN 0.688 nan 8.290 nan 0.000 0.580 192 E N 1.957 122.131 120.200 -0.043 0.000 2.491 192 E HA 0.359 4.708 4.350 -0.001 0.000 0.250 192 E C 1.319 177.877 176.600 -0.070 0.000 1.061 192 E CA 1.279 57.645 56.400 -0.056 0.000 0.942 192 E CB -0.717 28.942 29.700 -0.067 0.000 0.957 192 E HN 2.322 nan 8.360 nan 0.000 0.480 193 G N 4.170 112.930 108.800 -0.066 0.000 2.160 193 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.244 193 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.244 193 G C 0.095 174.942 174.900 -0.088 0.000 1.022 193 G CA 0.377 45.430 45.100 -0.079 0.000 0.741 193 G HN 0.676 nan 8.290 nan 0.000 0.508 194 E N 1.038 121.195 120.200 -0.070 0.000 2.558 194 E HA 0.244 4.594 4.350 -0.001 0.000 0.255 194 E C 0.735 177.225 176.600 -0.183 0.000 0.968 194 E CA 0.493 56.850 56.400 -0.070 0.000 0.939 194 E CB 0.225 29.913 29.700 -0.020 0.000 0.921 194 E HN 0.260 nan 8.360 nan 0.000 0.477 195 T N 3.283 117.657 114.554 -0.299 0.000 2.930 195 T HA 0.067 4.416 4.350 -0.001 0.000 0.306 195 T C -0.003 174.181 174.700 -0.861 0.000 1.045 195 T CA -0.653 61.118 62.100 -0.548 0.000 1.134 195 T CB 0.998 69.475 68.868 -0.652 0.000 0.961 195 T HN 0.277 nan 8.240 nan 0.000 0.545 196 V N 3.799 123.330 119.914 -0.638 0.000 2.637 196 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 196 V C -0.369 175.149 176.094 -0.961 0.000 1.046 196 V CA 0.224 62.148 62.300 -0.627 0.000 1.066 196 V CB -0.168 31.387 31.823 -0.447 0.000 0.968 196 V HN 0.638 nan 8.190 nan 0.000 0.483 197 F N 4.294 124.003 119.950 -0.401 0.000 2.532 197 F HA 0.698 5.225 4.527 -0.000 0.000 0.321 197 F C -0.263 175.317 175.800 -0.368 0.000 1.089 197 F CA -0.803 56.990 58.000 -0.346 0.000 0.926 197 F CB 1.439 40.345 39.000 -0.157 0.000 1.168 197 F HN 0.242 nan 8.300 nan 0.000 0.459 198 F N 0.408 120.548 119.950 0.317 0.000 2.497 198 F HA 0.511 5.038 4.527 -0.001 0.000 0.331 198 F C -0.245 175.632 175.800 0.129 0.000 1.060 198 F CA -1.010 57.136 58.000 0.244 0.000 0.989 198 F CB 1.163 40.383 39.000 0.365 0.000 1.245 198 F HN 0.274 nan 8.300 nan 0.000 0.486 199 D N 0.673 121.254 120.400 0.302 0.000 2.649 199 D HA 0.571 5.210 4.640 -0.001 0.000 0.249 199 D C -1.234 175.119 176.300 0.089 0.000 1.112 199 D CA -0.191 53.827 54.000 0.030 0.000 0.850 199 D CB 1.221 42.038 40.800 0.029 0.000 1.399 199 D HN 0.280 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.954 119.950 0.006 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.971 58.000 -0.047 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574