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 3pcb_1_B 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 1.242 121.814 120.570 0.003 0.000 2.395 2 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 2 I C 0.165 176.284 176.117 0.003 0.000 1.023 2 I CA -0.139 61.162 61.300 0.002 0.000 1.350 2 I CB 0.726 38.728 38.000 0.003 0.000 1.409 2 I HN 0.288 nan 8.210 nan 0.000 0.507 3 E N 5.480 125.681 120.200 0.002 0.000 2.222 3 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 3 E C -0.570 176.031 176.600 0.002 0.000 0.884 3 E CA -0.916 55.485 56.400 0.002 0.000 0.764 3 E CB 2.756 32.457 29.700 0.002 0.000 1.169 3 E HN 0.209 nan 8.360 nan 0.000 0.413 4 L N 1.178 122.402 121.223 0.003 0.000 2.657 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.240 4 L C 0.425 177.296 176.870 0.002 0.000 1.151 4 L CA -0.668 54.174 54.840 0.003 0.000 0.831 4 L CB 0.145 42.206 42.059 0.003 0.000 1.539 4 L HN 0.446 nan 8.230 nan 0.000 0.511 5 L N 1.972 123.196 121.223 0.002 0.000 2.439 5 L HA 0.242 4.582 4.340 -0.000 0.000 0.269 5 L C -1.841 175.031 176.870 0.002 0.000 1.179 5 L CA -1.616 53.225 54.840 0.002 0.000 0.828 5 L CB 0.069 42.129 42.059 0.001 0.000 1.106 5 L HN 0.489 nan 8.230 nan 0.000 0.467 6 P HA 0.126 nan 4.420 nan 0.000 0.278 6 P C -0.757 176.545 177.300 0.004 0.000 1.238 6 P CA -0.543 62.559 63.100 0.003 0.000 0.794 6 P CB 0.829 32.530 31.700 0.002 0.000 0.955 7 E N 1.072 121.276 120.200 0.006 0.000 2.383 7 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 7 E C -0.490 176.116 176.600 0.010 0.000 1.050 7 E CA -0.304 56.101 56.400 0.010 0.000 0.896 7 E CB 0.426 30.135 29.700 0.014 0.000 0.982 7 E HN 0.334 nan 8.360 nan 0.000 0.424 8 T N 6.095 120.656 114.554 0.012 0.000 2.871 8 T HA 0.098 4.448 4.350 -0.000 0.000 0.296 8 T C -2.185 172.525 174.700 0.017 0.000 0.998 8 T CA -0.864 61.243 62.100 0.011 0.000 1.162 8 T CB 0.348 69.222 68.868 0.010 0.000 0.947 8 T HN 0.399 nan 8.240 nan 0.000 0.536 9 P HA 0.213 nan 4.420 nan 0.000 0.271 9 P C -0.096 177.219 177.300 0.025 0.000 1.216 9 P CA -0.390 62.718 63.100 0.014 0.000 0.776 9 P CB 0.544 32.248 31.700 0.006 0.000 0.881 10 S N 1.995 117.715 115.700 0.034 0.000 2.593 10 S HA 0.204 4.673 4.470 -0.000 0.000 0.269 10 S C -0.435 174.188 174.600 0.038 0.000 1.334 10 S CA -0.260 57.975 58.200 0.057 0.000 1.015 10 S CB -0.087 63.153 63.200 0.067 0.000 0.912 10 S HN 0.330 nan 8.310 nan 0.000 0.541 11 Q N 0.981 120.812 119.800 0.052 0.000 2.456 11 Q HA 0.261 4.601 4.340 -0.000 0.000 0.284 11 Q C -0.579 175.453 176.000 0.053 0.000 1.061 11 Q CA -0.645 55.177 55.803 0.033 0.000 0.799 11 Q CB 1.573 30.321 28.738 0.017 0.000 1.445 11 Q HN 0.757 nan 8.270 nan 0.000 0.411 12 T N -0.070 114.504 114.554 0.033 0.000 2.932 12 T HA 0.211 4.560 4.350 -0.000 0.000 0.312 12 T C 1.189 175.910 174.700 0.035 0.000 1.071 12 T CA 0.775 62.900 62.100 0.042 0.000 1.128 12 T CB 0.584 69.456 68.868 0.007 0.000 0.984 12 T HN 0.632 nan 8.240 nan 0.000 0.549 13 A N 3.397 126.250 122.820 0.056 0.000 2.015 13 A HA 0.450 4.770 4.320 -0.000 0.000 0.219 13 A C 1.470 179.018 177.584 -0.061 0.000 1.163 13 A CA 1.134 53.163 52.037 -0.012 0.000 0.646 13 A CB -1.432 17.571 19.000 0.004 0.000 0.806 13 A HN 1.984 nan 8.150 nan 0.000 0.448 14 G N -1.557 107.210 108.800 -0.056 0.000 2.795 14 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.664 14 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.664 14 G C -1.294 173.490 174.900 -0.193 0.000 1.381 14 G CA -0.148 44.884 45.100 -0.114 0.000 0.853 14 G HN 0.237 nan 8.290 nan 0.000 0.545 15 P HA 0.002 nan 4.420 nan 0.000 0.229 15 P C 0.704 177.709 177.300 -0.493 0.000 1.160 15 P CA 1.361 64.180 63.100 -0.470 0.000 0.777 15 P CB 0.008 31.314 31.700 -0.656 0.000 0.814 16 Y N -1.057 119.215 120.300 -0.046 0.000 2.532 16 Y HA 0.124 4.673 4.550 -0.001 0.000 0.283 16 Y C 2.337 178.176 175.900 -0.102 0.000 1.181 16 Y CA -0.890 57.189 58.100 -0.035 0.000 1.256 16 Y CB -1.301 37.142 38.460 -0.029 0.000 1.112 16 Y HN -0.227 nan 8.280 nan 0.000 0.521 17 V N 0.531 120.353 119.914 -0.152 0.000 2.313 17 V HA -0.409 3.711 4.120 -0.000 0.000 0.253 17 V C 1.895 177.790 176.094 -0.331 0.000 1.070 17 V CA 2.560 64.667 62.300 -0.322 0.000 1.057 17 V CB -0.270 31.284 31.823 -0.448 0.000 0.653 17 V HN 0.576 nan 8.190 nan 0.000 0.450 18 H N 0.219 119.303 119.070 0.023 0.000 2.422 18 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 18 H C 2.234 177.565 175.328 0.004 0.000 1.098 18 H CA 2.111 58.188 56.048 0.049 0.000 1.315 18 H CB -0.466 29.415 29.762 0.199 0.000 1.382 18 H HN 0.666 nan 8.280 nan 0.000 0.523 19 I N -0.899 119.741 120.570 0.115 0.000 2.361 19 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 19 I C 2.198 178.304 176.117 -0.018 0.000 1.133 19 I CA 1.942 63.270 61.300 0.047 0.000 1.413 19 I CB -0.308 37.713 38.000 0.034 0.000 1.073 19 I HN 0.246 nan 8.210 nan 0.000 0.424 20 G N 1.288 110.049 108.800 -0.065 0.000 2.576 20 G HA2 0.199 4.159 3.960 -0.000 0.000 0.210 20 G HA3 0.199 4.159 3.960 -0.000 0.000 0.210 20 G C 1.469 176.288 174.900 -0.134 0.000 1.143 20 G CA 0.119 45.157 45.100 -0.104 0.000 0.819 20 G HN 0.402 nan 8.290 nan 0.000 0.534 21 L N -0.224 120.873 121.223 -0.210 0.000 2.858 21 L HA 0.517 4.857 4.340 -0.000 0.000 0.251 21 L C 0.795 177.679 176.870 0.023 0.000 1.149 21 L CA 0.178 54.894 54.840 -0.206 0.000 0.955 21 L CB 0.942 42.562 42.059 -0.732 0.000 1.289 21 L HN 0.212 nan 8.230 nan 0.000 0.542 22 A N -0.176 122.657 122.820 0.022 0.000 3.464 22 A HA 0.375 4.695 4.320 -0.000 0.000 0.243 22 A C 0.524 178.031 177.584 -0.128 0.000 1.100 22 A CA -0.333 51.693 52.037 -0.019 0.000 0.957 22 A CB 0.008 19.232 19.000 0.375 0.000 1.340 22 A HN 0.061 nan 8.150 nan 0.000 0.645 23 L N 0.365 121.499 121.223 -0.148 0.000 1.997 23 L HA -0.242 4.097 4.340 -0.000 0.000 0.216 23 L C 2.414 179.186 176.870 -0.162 0.000 1.074 23 L CA 2.657 57.427 54.840 -0.117 0.000 0.763 23 L CB -0.614 41.390 42.059 -0.091 0.000 0.890 23 L HN 0.791 nan 8.230 nan 0.000 0.434 24 E N -0.703 119.322 120.200 -0.292 0.000 2.033 24 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 24 E C 2.218 178.672 176.600 -0.243 0.000 1.011 24 E CA 1.392 57.621 56.400 -0.284 0.000 0.815 24 E CB -0.179 29.262 29.700 -0.431 0.000 0.755 24 E HN 0.482 nan 8.360 nan 0.000 0.451 25 A N 0.773 123.393 122.820 -0.333 0.000 1.978 25 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 25 A C 2.256 179.702 177.584 -0.230 0.000 1.170 25 A CA 1.823 53.669 52.037 -0.320 0.000 0.636 25 A CB -0.589 18.199 19.000 -0.355 0.000 0.810 25 A HN 0.393 nan 8.150 nan 0.000 0.448 26 A N -1.697 121.103 122.820 -0.033 0.000 2.167 26 A HA 0.383 4.703 4.320 -0.000 0.000 0.214 26 A C 1.806 179.455 177.584 0.108 0.000 1.151 26 A CA 1.264 53.397 52.037 0.160 0.000 0.735 26 A CB -0.975 18.121 19.000 0.160 0.000 0.802 26 A HN 1.977 nan 8.150 nan 0.000 0.467 27 G N -0.543 108.263 108.800 0.010 0.000 2.212 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.255 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.255 27 G C -0.420 174.479 174.900 -0.001 0.000 1.062 27 G CA 0.231 45.333 45.100 0.004 0.000 0.815 27 G HN 0.497 nan 8.290 nan 0.000 0.497 28 N N 0.194 118.882 118.700 -0.019 0.000 2.328 28 N HA 0.662 5.402 4.740 -0.000 0.000 0.299 28 N C -2.443 173.045 175.510 -0.037 0.000 1.179 28 N CA -1.739 51.298 53.050 -0.021 0.000 0.793 28 N CB 1.758 40.237 38.487 -0.014 0.000 1.366 28 N HN 0.044 nan 8.380 nan 0.000 0.493 29 P HA 0.040 nan 4.420 nan 0.000 0.265 29 P C -0.098 177.179 177.300 -0.038 0.000 1.193 29 P CA 0.028 63.110 63.100 -0.031 0.000 0.765 29 P CB 0.050 31.738 31.700 -0.021 0.000 0.823 30 T N 1.203 115.731 114.554 -0.042 0.000 2.897 30 T HA 0.559 4.909 4.350 -0.000 0.000 0.278 30 T C 0.408 175.095 174.700 -0.022 0.000 0.981 30 T CA -0.857 61.217 62.100 -0.044 0.000 0.973 30 T CB 1.230 70.062 68.868 -0.060 0.000 1.092 30 T HN 0.265 nan 8.240 nan 0.000 0.543 31 R N -0.064 120.428 120.500 -0.012 0.000 2.607 31 R HA 0.380 4.720 4.340 -0.000 0.000 0.261 31 R C 0.869 177.177 176.300 0.013 0.000 1.051 31 R CA -0.651 55.450 56.100 0.002 0.000 1.110 31 R CB 0.349 30.652 30.300 0.006 0.000 1.158 31 R HN 0.742 nan 8.270 nan 0.000 0.543 32 D N 0.587 120.998 120.400 0.019 0.000 2.154 32 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 32 D C -0.081 176.246 176.300 0.044 0.000 1.003 32 D CA 1.779 55.795 54.000 0.028 0.000 0.849 32 D CB 0.262 41.079 40.800 0.027 0.000 0.942 32 D HN 0.281 nan 8.370 nan 0.000 0.446 33 Q N 0.135 119.968 119.800 0.056 0.000 2.330 33 Q HA 0.364 4.704 4.340 -0.000 0.000 0.269 33 Q C -0.998 175.062 176.000 0.099 0.000 1.022 33 Q CA -0.568 55.288 55.803 0.089 0.000 0.796 33 Q CB 2.199 30.999 28.738 0.103 0.000 1.271 33 Q HN 0.057 nan 8.270 nan 0.000 0.450 34 E N 2.293 122.573 120.200 0.133 0.000 2.317 34 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 34 E C -0.819 175.933 176.600 0.253 0.000 0.885 34 E CA -0.764 55.726 56.400 0.150 0.000 0.760 34 E CB 2.337 32.096 29.700 0.098 0.000 1.227 34 E HN 0.535 nan 8.360 nan 0.000 0.434 35 I N 2.042 122.767 120.570 0.258 0.000 2.297 35 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 35 I C 0.253 176.653 176.117 0.471 0.000 1.033 35 I CA -0.333 61.150 61.300 0.305 0.000 1.253 35 I CB 0.750 38.834 38.000 0.139 0.000 1.396 35 I HN 0.253 nan 8.210 nan 0.000 0.476 36 W N 5.769 127.153 121.300 0.140 0.000 3.810 36 W HA 0.200 4.860 4.660 -0.001 0.000 0.395 36 W C 0.535 177.098 176.519 0.073 0.000 1.216 36 W CA -0.551 56.855 57.345 0.102 0.000 0.895 36 W CB 1.271 30.795 29.460 0.106 0.000 2.031 36 W HN 0.530 nan 8.180 nan 0.000 0.639 37 N N 1.690 119.978 118.700 -0.687 0.000 2.314 37 N HA 0.025 4.765 4.740 -0.000 0.000 0.200 37 N C -0.383 175.081 175.510 -0.075 0.000 1.135 37 N CA 0.141 52.884 53.050 -0.512 0.000 0.835 37 N CB -0.116 37.909 38.487 -0.770 0.000 0.989 37 N HN 0.128 nan 8.380 nan 0.000 0.478 38 R N 0.343 120.868 120.500 0.042 0.000 2.332 38 R HA 0.338 4.677 4.340 -0.000 0.000 0.306 38 R C 0.374 176.701 176.300 0.046 0.000 1.117 38 R CA -0.401 55.769 56.100 0.117 0.000 1.108 38 R CB 0.298 30.670 30.300 0.118 0.000 1.126 38 R HN 0.013 nan 8.270 nan 0.000 0.548 39 L N 1.279 122.499 121.223 -0.004 0.000 2.240 39 L HA 0.269 4.609 4.340 -0.000 0.000 0.211 39 L C 0.673 177.436 176.870 -0.177 0.000 1.106 39 L CA 1.076 55.813 54.840 -0.170 0.000 0.793 39 L CB -0.036 41.880 42.059 -0.238 0.000 0.927 39 L HN 0.514 nan 8.230 nan 0.000 0.446 40 A N -0.915 121.940 122.820 0.059 0.000 2.365 40 A HA 0.571 4.890 4.320 -0.000 0.000 0.318 40 A C -0.324 177.365 177.584 0.175 0.000 1.091 40 A CA -0.682 51.462 52.037 0.179 0.000 0.763 40 A CB 0.894 20.008 19.000 0.190 0.000 1.248 40 A HN 0.005 nan 8.150 nan 0.000 0.442 41 K N 2.261 122.767 120.400 0.176 0.000 2.118 41 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 41 K C -1.710 175.031 176.600 0.236 0.000 1.000 41 K CA -1.828 54.549 56.287 0.151 0.000 0.929 41 K CB 0.982 33.541 32.500 0.098 0.000 1.021 41 K HN 0.333 nan 8.250 nan 0.000 0.463 42 P HA -0.222 nan 4.420 nan 0.000 0.217 42 P C 0.248 177.542 177.300 -0.009 0.000 1.148 42 P CA 1.455 64.573 63.100 0.029 0.000 0.834 42 P CB 0.047 31.733 31.700 -0.024 0.000 0.783 43 D N -1.337 119.100 120.400 0.062 0.000 2.370 43 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 43 D C 0.181 176.546 176.300 0.108 0.000 1.143 43 D CA -0.379 53.651 54.000 0.050 0.000 0.834 43 D CB -0.418 40.398 40.800 0.027 0.000 0.944 43 D HN 0.012 nan 8.370 nan 0.000 0.504 44 A N 1.947 124.901 122.820 0.224 0.000 2.328 44 A HA 0.503 4.823 4.320 -0.000 0.000 0.284 44 A C -2.201 175.499 177.584 0.193 0.000 1.160 44 A CA -1.257 50.893 52.037 0.188 0.000 0.818 44 A CB 0.447 19.558 19.000 0.186 0.000 1.087 44 A HN 0.071 nan 8.150 nan 0.000 0.504 45 P HA 0.421 nan 4.420 nan 0.000 0.269 45 P C 0.463 177.711 177.300 -0.086 0.000 1.215 45 P CA 1.145 64.238 63.100 -0.012 0.000 0.780 45 P CB 0.703 32.362 31.700 -0.068 0.000 0.898 46 G N 0.521 109.282 108.800 -0.065 0.000 2.541 46 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 46 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 46 G C -1.111 173.778 174.900 -0.019 0.000 1.286 46 G CA -0.731 44.294 45.100 -0.124 0.000 0.894 46 G HN 0.704 nan 8.290 nan 0.000 0.575 47 E N 0.566 120.727 120.200 -0.065 0.000 2.070 47 E HA 0.222 4.572 4.350 -0.000 0.000 0.282 47 E C 0.211 176.818 176.600 0.012 0.000 1.104 47 E CA -0.524 55.882 56.400 0.009 0.000 0.876 47 E CB -0.018 29.657 29.700 -0.040 0.000 1.055 47 E HN 0.488 nan 8.360 nan 0.000 0.401 48 H N 5.435 124.500 119.070 -0.009 0.000 2.929 48 H HA 0.135 4.691 4.556 -0.000 0.000 0.317 48 H C 0.427 175.790 175.328 0.057 0.000 1.031 48 H CA 0.426 56.494 56.048 0.033 0.000 1.466 48 H CB 0.342 30.132 29.762 0.046 0.000 1.482 48 H HN 0.493 nan 8.280 nan 0.000 0.561 49 I N 0.843 121.496 120.570 0.138 0.000 3.074 49 I HA 0.448 4.618 4.170 -0.000 0.000 0.310 49 I C -1.509 174.697 176.117 0.149 0.000 1.153 49 I CA -1.399 59.998 61.300 0.161 0.000 0.993 49 I CB 2.441 40.574 38.000 0.222 0.000 1.237 49 I HN 0.273 nan 8.210 nan 0.000 0.443 50 L N 4.107 125.411 121.223 0.134 0.000 2.341 50 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 50 L C -1.590 175.339 176.870 0.097 0.000 1.005 50 L CA -0.265 54.600 54.840 0.043 0.000 0.818 50 L CB 1.624 43.696 42.059 0.022 0.000 1.259 50 L HN 0.624 nan 8.230 nan 0.000 0.418 51 L N 6.455 127.717 121.223 0.064 0.000 2.346 51 L HA 0.696 5.036 4.340 -0.000 0.000 0.276 51 L C -0.936 175.887 176.870 -0.078 0.000 1.006 51 L CA -0.873 54.055 54.840 0.146 0.000 0.817 51 L CB 1.838 44.093 42.059 0.325 0.000 1.272 51 L HN 0.586 nan 8.230 nan 0.000 0.421 52 L N 0.646 121.661 121.223 -0.347 0.000 2.518 52 L HA 1.040 5.380 4.340 -0.000 0.000 0.257 52 L C -0.879 175.345 176.870 -1.075 0.000 0.980 52 L CA -0.169 54.187 54.840 -0.806 0.000 0.837 52 L CB 1.545 43.370 42.059 -0.389 0.000 1.410 52 L HN 0.671 nan 8.230 nan 0.000 0.410 53 G N 1.324 109.183 108.800 -1.568 0.000 2.506 53 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 53 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 53 G C -2.093 172.370 174.900 -0.728 0.000 1.425 53 G CA -0.542 43.997 45.100 -0.935 0.000 0.788 53 G HN 0.765 nan 8.290 nan 0.000 0.490 54 Q N -1.222 118.429 119.800 -0.249 0.000 2.433 54 Q HA 0.697 5.037 4.340 -0.000 0.000 0.279 54 Q C -1.122 174.825 176.000 -0.087 0.000 1.105 54 Q CA -0.993 54.705 55.803 -0.174 0.000 0.815 54 Q CB 3.238 31.833 28.738 -0.237 0.000 1.403 54 Q HN 0.394 nan 8.270 nan 0.000 0.435 55 V N 1.686 121.490 119.914 -0.185 0.000 2.487 55 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 55 V C -1.404 174.477 176.094 -0.355 0.000 1.028 55 V CA -0.797 61.444 62.300 -0.099 0.000 0.860 55 V CB 0.842 32.711 31.823 0.076 0.000 0.991 55 V HN 0.618 nan 8.190 nan 0.000 0.427 56 Y N 2.475 122.814 120.300 0.066 0.000 2.377 56 Y HA 0.557 5.107 4.550 -0.001 0.000 0.339 56 Y C 0.373 176.299 175.900 0.042 0.000 1.011 56 Y CA -1.074 57.053 58.100 0.045 0.000 1.093 56 Y CB 1.481 39.945 38.460 0.007 0.000 1.201 56 Y HN 0.843 nan 8.280 nan 0.000 0.455 57 D N 0.125 120.632 120.400 0.178 0.000 2.451 57 D HA 0.212 4.852 4.640 -0.000 0.000 0.259 57 D C 1.435 177.777 176.300 0.070 0.000 1.201 57 D CA -0.498 53.565 54.000 0.106 0.000 1.028 57 D CB 0.511 41.365 40.800 0.090 0.000 1.095 57 D HN 0.643 nan 8.370 nan 0.000 0.539 58 G N -0.923 107.896 108.800 0.032 0.000 2.498 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G C 0.899 175.767 174.900 -0.054 0.000 1.119 58 G CA 0.229 45.329 45.100 -0.000 0.000 0.766 58 G HN 0.479 nan 8.290 nan 0.000 0.552 59 N N 0.194 118.823 118.700 -0.117 0.000 2.236 59 N HA 0.140 4.880 4.740 -0.000 0.000 0.196 59 N C 1.594 176.817 175.510 -0.479 0.000 1.114 59 N CA 0.748 53.632 53.050 -0.277 0.000 0.859 59 N CB 0.605 38.917 38.487 -0.291 0.000 0.982 59 N HN 0.354 nan 8.380 nan 0.000 0.493 60 G N 0.602 109.246 108.800 -0.259 0.000 2.143 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 60 G C -0.334 174.593 174.900 0.044 0.000 0.981 60 G CA 0.015 45.033 45.100 -0.137 0.000 0.665 60 G HN 0.553 nan 8.290 nan 0.000 0.528 61 H N -0.553 118.644 119.070 0.211 0.000 2.481 61 H HA 0.599 5.155 4.556 -0.001 0.000 0.339 61 H C 1.045 176.452 175.328 0.132 0.000 1.131 61 H CA -1.033 55.119 56.048 0.174 0.000 1.301 61 H CB 1.047 30.864 29.762 0.092 0.000 1.476 61 H HN 0.197 nan 8.280 nan 0.000 0.529 62 L N 2.374 123.694 121.223 0.163 0.000 2.485 62 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 62 L C -0.223 176.657 176.870 0.016 0.000 1.207 62 L CA -0.308 54.484 54.840 -0.080 0.000 0.855 62 L CB 0.355 42.370 42.059 -0.072 0.000 1.114 62 L HN 0.382 nan 8.230 nan 0.000 0.485 63 V N 4.622 124.524 119.914 -0.021 0.000 2.304 63 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 63 V C 0.925 177.077 176.094 0.097 0.000 1.036 63 V CA -0.275 62.059 62.300 0.057 0.000 0.840 63 V CB 0.809 32.668 31.823 0.061 0.000 1.036 63 V HN 0.700 nan 8.190 nan 0.000 0.466 64 R N 2.012 122.593 120.500 0.134 0.000 2.317 64 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 64 R C 0.293 176.808 176.300 0.357 0.000 0.914 64 R CA 0.335 56.562 56.100 0.211 0.000 1.060 64 R CB 0.211 30.633 30.300 0.204 0.000 1.015 64 R HN 0.832 nan 8.270 nan 0.000 0.498 65 D N -0.421 120.165 120.400 0.310 0.000 2.593 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.241 65 D C -0.034 176.484 176.300 0.363 0.000 1.257 65 D CA -0.404 53.858 54.000 0.436 0.000 0.828 65 D CB 0.079 41.028 40.800 0.249 0.000 1.049 65 D HN -0.042 nan 8.370 nan 0.000 0.490 66 S N -0.214 115.678 115.700 0.321 0.000 2.603 66 S HA 0.546 5.016 4.470 -0.000 0.000 0.268 66 S C -0.379 174.455 174.600 0.389 0.000 1.317 66 S CA -0.827 57.541 58.200 0.280 0.000 1.012 66 S CB 0.883 64.199 63.200 0.192 0.000 0.926 66 S HN 0.238 nan 8.310 nan 0.000 0.539 67 F N 1.722 121.773 119.950 0.170 0.000 2.539 67 F HA 0.708 5.235 4.527 -0.000 0.000 0.318 67 F C -1.863 174.029 175.800 0.154 0.000 1.135 67 F CA -1.123 56.973 58.000 0.159 0.000 0.915 67 F CB 1.110 40.154 39.000 0.074 0.000 1.176 67 F HN 0.551 nan 8.300 nan 0.000 0.440 68 L N 5.132 125.953 121.223 -0.671 0.000 2.362 68 L HA 0.563 4.902 4.340 -0.000 0.000 0.271 68 L C -0.894 175.509 176.870 -0.778 0.000 1.002 68 L CA -0.498 53.994 54.840 -0.580 0.000 0.818 68 L CB 2.224 43.916 42.059 -0.611 0.000 1.298 68 L HN 0.548 nan 8.230 nan 0.000 0.420 69 E N 1.680 121.638 120.200 -0.403 0.000 2.210 69 E HA 0.671 5.020 4.350 -0.000 0.000 0.266 69 E C -1.284 175.191 176.600 -0.208 0.000 0.883 69 E CA -0.816 55.380 56.400 -0.339 0.000 0.761 69 E CB 2.976 32.662 29.700 -0.023 0.000 1.156 69 E HN 0.403 nan 8.360 nan 0.000 0.412 70 V N -0.144 119.580 119.914 -0.317 0.000 2.769 70 V HA 0.652 4.771 4.120 -0.000 0.000 0.312 70 V C -1.091 175.102 176.094 0.165 0.000 1.061 70 V CA -0.826 61.421 62.300 -0.088 0.000 0.931 70 V CB 2.140 33.852 31.823 -0.186 0.000 1.010 70 V HN 0.813 nan 8.190 nan 0.000 0.433 71 W N 5.693 127.036 121.300 0.070 0.000 2.830 71 W HA 0.702 5.363 4.660 0.000 0.000 0.335 71 W C -1.396 175.262 176.519 0.232 0.000 1.043 71 W CA -0.462 57.012 57.345 0.214 0.000 1.239 71 W CB 2.117 31.729 29.460 0.254 0.000 1.378 71 W HN 1.029 nan 8.180 nan 0.000 0.456 72 Q N 3.831 123.553 119.800 -0.130 0.000 2.435 72 Q HA 0.737 5.077 4.340 -0.000 0.000 0.282 72 Q C -1.463 174.189 176.000 -0.580 0.000 1.020 72 Q CA -0.948 54.699 55.803 -0.260 0.000 0.820 72 Q CB 1.892 30.555 28.738 -0.125 0.000 1.436 72 Q HN 0.384 nan 8.270 nan 0.000 0.395 73 A N 1.385 123.616 122.820 -0.982 0.000 2.313 73 A HA 0.463 4.783 4.320 -0.000 0.000 0.261 73 A C -0.289 176.969 177.584 -0.544 0.000 1.090 73 A CA 0.075 51.487 52.037 -1.042 0.000 0.807 73 A CB 0.025 18.387 19.000 -1.064 0.000 1.055 73 A HN 0.880 nan 8.150 nan 0.000 0.492 74 D N -0.049 120.025 120.400 -0.543 0.000 2.414 74 D HA 0.378 5.018 4.640 -0.000 0.000 0.259 74 D C 1.121 177.058 176.300 -0.604 0.000 1.269 74 D CA 0.176 53.654 54.000 -0.869 0.000 1.028 74 D CB 0.237 40.602 40.800 -0.726 0.000 1.093 74 D HN 0.464 nan 8.370 nan 0.000 0.545 75 A N -0.192 122.276 122.820 -0.587 0.000 2.024 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 75 A C 1.427 178.838 177.584 -0.288 0.000 1.164 75 A CA 1.105 52.910 52.037 -0.385 0.000 0.643 75 A CB -0.727 18.076 19.000 -0.328 0.000 0.806 75 A HN 0.565 nan 8.150 nan 0.000 0.451 76 N N -0.314 118.222 118.700 -0.274 0.000 2.313 76 N HA 0.169 4.909 4.740 -0.000 0.000 0.207 76 N C 0.946 176.335 175.510 -0.202 0.000 1.141 76 N CA 0.829 53.761 53.050 -0.197 0.000 0.830 76 N CB 0.167 38.562 38.487 -0.154 0.000 1.008 76 N HN 0.589 nan 8.380 nan 0.000 0.481 77 G N 1.140 109.777 108.800 -0.272 0.000 2.249 77 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 77 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 77 G C -0.345 174.379 174.900 -0.294 0.000 1.036 77 G CA 0.126 45.052 45.100 -0.290 0.000 0.824 77 G HN 0.432 nan 8.290 nan 0.000 0.504 78 E N -1.037 118.975 120.200 -0.312 0.000 2.199 78 E HA 0.509 4.858 4.350 -0.000 0.000 0.269 78 E C -0.774 175.651 176.600 -0.291 0.000 0.899 78 E CA -0.977 55.289 56.400 -0.223 0.000 0.772 78 E CB 1.189 30.826 29.700 -0.105 0.000 1.155 78 E HN 0.258 nan 8.360 nan 0.000 0.408 79 Y N 1.974 122.206 120.300 -0.113 0.000 2.365 79 Y HA 0.073 4.623 4.550 -0.000 0.000 0.340 79 Y C 0.281 176.163 175.900 -0.031 0.000 1.016 79 Y CA -0.369 57.621 58.100 -0.183 0.000 1.196 79 Y CB 0.803 39.160 38.460 -0.171 0.000 1.167 79 Y HN 0.216 nan 8.280 nan 0.000 0.509 80 Q N 3.916 123.784 119.800 0.113 0.000 2.503 80 Q HA 0.078 4.418 4.340 -0.000 0.000 0.227 80 Q C 0.258 176.423 176.000 0.274 0.000 1.109 80 Q CA -0.260 55.646 55.803 0.172 0.000 0.922 80 Q CB 0.695 29.539 28.738 0.177 0.000 1.249 80 Q HN 0.802 nan 8.270 nan 0.000 0.530 81 D N 0.181 120.790 120.400 0.347 0.000 2.323 81 D HA -0.043 4.597 4.640 -0.000 0.000 0.209 81 D C 0.252 176.719 176.300 0.278 0.000 0.973 81 D CA 0.060 54.324 54.000 0.440 0.000 0.874 81 D CB 0.243 41.285 40.800 0.403 0.000 0.930 81 D HN 0.265 nan 8.370 nan 0.000 0.521 82 A N 0.688 123.626 122.820 0.197 0.000 2.671 82 A HA 0.199 4.518 4.320 -0.000 0.000 0.306 82 A C -0.744 176.927 177.584 0.145 0.000 1.473 82 A CA -0.561 51.562 52.037 0.144 0.000 1.155 82 A CB -1.218 17.838 19.000 0.094 0.000 1.123 82 A HN 0.279 nan 8.150 nan 0.000 0.545 83 Y N 3.437 123.790 120.300 0.089 0.000 2.544 83 Y HA 0.240 4.790 4.550 -0.000 0.000 0.330 83 Y C 0.295 176.236 175.900 0.069 0.000 1.136 83 Y CA 1.014 59.168 58.100 0.090 0.000 1.417 83 Y CB 0.250 38.760 38.460 0.084 0.000 1.229 83 Y HN 0.716 nan 8.280 nan 0.000 0.532 84 N N 5.697 124.117 118.700 -0.468 0.000 2.493 84 N HA 0.092 4.832 4.740 -0.000 0.000 0.279 84 N C -0.273 175.047 175.510 -0.317 0.000 1.082 84 N CA -0.495 52.416 53.050 -0.231 0.000 0.963 84 N CB 1.065 39.506 38.487 -0.075 0.000 1.627 84 N HN 0.805 nan 8.380 nan 0.000 0.499 85 L N 1.913 123.043 121.223 -0.154 0.000 2.353 85 L HA -0.045 4.294 4.340 -0.000 0.000 0.220 85 L C 1.569 178.407 176.870 -0.053 0.000 1.133 85 L CA 1.087 55.879 54.840 -0.080 0.000 0.798 85 L CB 0.026 42.105 42.059 0.035 0.000 0.922 85 L HN 0.615 nan 8.230 nan 0.000 0.445 86 E N -0.416 119.756 120.200 -0.046 0.000 2.216 86 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 86 E C 0.362 176.947 176.600 -0.026 0.000 0.988 86 E CA -0.187 56.201 56.400 -0.021 0.000 0.834 86 E CB 0.174 29.869 29.700 -0.007 0.000 0.772 86 E HN 0.446 nan 8.360 nan 0.000 0.479 87 N N 0.396 119.062 118.700 -0.058 0.000 2.374 87 N HA -0.056 4.683 4.740 -0.000 0.000 0.241 87 N C 0.424 175.928 175.510 -0.010 0.000 1.262 87 N CA 0.405 53.431 53.050 -0.040 0.000 0.880 87 N CB 0.716 39.150 38.487 -0.088 0.000 1.105 87 N HN 0.057 nan 8.380 nan 0.000 0.438 88 A N 0.752 123.597 122.820 0.041 0.000 2.021 88 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 88 A C 0.171 177.849 177.584 0.157 0.000 1.163 88 A CA 0.737 52.826 52.037 0.086 0.000 0.676 88 A CB -0.080 18.974 19.000 0.089 0.000 0.818 88 A HN 0.546 nan 8.150 nan 0.000 0.453 89 F N 0.060 119.987 119.950 -0.039 0.000 2.574 89 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 89 F C -1.511 174.255 175.800 -0.057 0.000 1.130 89 F CA -1.278 56.691 58.000 -0.053 0.000 0.936 89 F CB 1.508 40.464 39.000 -0.075 0.000 1.219 89 F HN -0.062 nan 8.300 nan 0.000 0.445 90 N N 3.280 121.418 118.700 -0.937 0.000 2.314 90 N HA 0.204 4.943 4.740 -0.000 0.000 0.294 90 N C -0.043 174.901 175.510 -0.943 0.000 1.029 90 N CA -0.319 52.359 53.050 -0.620 0.000 0.845 90 N CB 2.222 40.479 38.487 -0.383 0.000 1.321 90 N HN 0.573 nan 8.380 nan 0.000 0.481 91 S N 0.883 116.383 115.700 -0.333 0.000 2.453 91 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 91 S C 0.281 174.958 174.600 0.128 0.000 1.005 91 S CA 0.583 58.668 58.200 -0.191 0.000 0.949 91 S CB -0.045 62.963 63.200 -0.321 0.000 0.774 91 S HN 0.516 nan 8.310 nan 0.000 0.510 92 F N 0.811 120.916 119.950 0.258 0.000 2.450 92 F HA 0.666 5.193 4.527 -0.000 0.000 0.332 92 F C 0.295 176.216 175.800 0.200 0.000 1.093 92 F CA -0.409 57.814 58.000 0.372 0.000 1.003 92 F CB 1.307 40.581 39.000 0.456 0.000 1.151 92 F HN 0.003 nan 8.300 nan 0.000 0.474 93 G N 4.598 112.984 108.800 -0.690 0.000 2.684 93 G HA2 0.654 4.613 3.960 -0.000 0.000 0.290 93 G HA3 0.654 4.613 3.960 -0.000 0.000 0.290 93 G C -1.933 172.472 174.900 -0.825 0.000 1.425 93 G CA -1.112 43.650 45.100 -0.564 0.000 0.822 93 G HN 0.661 nan 8.290 nan 0.000 0.482 94 R N -0.492 119.678 120.500 -0.550 0.000 2.673 94 R HA 0.769 5.109 4.340 -0.000 0.000 0.281 94 R C -1.247 174.520 176.300 -0.889 0.000 0.991 94 R CA -0.723 55.053 56.100 -0.540 0.000 0.896 94 R CB 2.518 32.788 30.300 -0.051 0.000 1.201 94 R HN 0.600 nan 8.270 nan 0.000 0.457 95 T N 0.039 114.093 114.554 -0.832 0.000 2.816 95 T HA 0.835 5.185 4.350 -0.000 0.000 0.299 95 T C -1.774 172.774 174.700 -0.254 0.000 1.230 95 T CA -0.404 61.210 62.100 -0.810 0.000 1.007 95 T CB 1.945 70.497 68.868 -0.526 0.000 1.289 95 T HN 0.727 nan 8.240 nan 0.000 0.508 96 A N 1.086 123.973 122.820 0.112 0.000 2.606 96 A HA 0.776 5.095 4.320 -0.000 0.000 0.293 96 A C -0.229 177.540 177.584 0.309 0.000 1.082 96 A CA -0.469 51.781 52.037 0.356 0.000 0.685 96 A CB 1.191 20.601 19.000 0.684 0.000 1.284 96 A HN 1.099 nan 8.150 nan 0.000 0.408 97 T N -0.316 114.418 114.554 0.300 0.000 2.845 97 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 97 T C 0.470 175.210 174.700 0.067 0.000 0.980 97 T CA 0.301 62.538 62.100 0.228 0.000 1.071 97 T CB 0.590 69.604 68.868 0.242 0.000 0.941 97 T HN 1.564 nan 8.240 nan 0.000 0.487 98 T N 1.423 115.986 114.554 0.014 0.000 2.902 98 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 98 T C 0.700 175.404 174.700 0.007 0.000 1.012 98 T CA -0.626 61.413 62.100 -0.101 0.000 1.151 98 T CB -0.191 68.660 68.868 -0.027 0.000 0.946 98 T HN 0.451 nan 8.240 nan 0.000 0.542 99 F N 1.490 121.458 119.950 0.029 0.000 2.494 99 F HA 0.029 4.555 4.527 -0.000 0.000 0.298 99 F C 1.888 177.706 175.800 0.031 0.000 1.106 99 F CA 0.166 58.186 58.000 0.034 0.000 1.452 99 F CB -0.794 38.223 39.000 0.029 0.000 1.085 99 F HN 0.694 nan 8.300 nan 0.000 0.569 100 D N 0.374 120.862 120.400 0.146 0.000 2.435 100 D HA 0.080 4.720 4.640 -0.000 0.000 0.257 100 D C 2.183 178.521 176.300 0.065 0.000 1.290 100 D CA 0.778 54.834 54.000 0.094 0.000 0.994 100 D CB -0.962 39.877 40.800 0.064 0.000 1.014 100 D HN 0.101 nan 8.370 nan 0.000 0.378 101 A N 0.149 122.993 122.820 0.040 0.000 1.969 101 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 101 A C 1.945 179.539 177.584 0.017 0.000 1.169 101 A CA 2.128 54.179 52.037 0.023 0.000 0.635 101 A CB -1.122 17.883 19.000 0.008 0.000 0.810 101 A HN 0.909 nan 8.150 nan 0.000 0.445 102 G N -0.794 108.026 108.800 0.032 0.000 2.225 102 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.264 102 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.264 102 G C -0.155 174.749 174.900 0.007 0.000 1.060 102 G CA 0.546 45.670 45.100 0.040 0.000 0.833 102 G HN 0.792 nan 8.290 nan 0.000 0.498 103 E N 0.019 120.217 120.200 -0.004 0.000 2.199 103 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 103 E C 0.659 177.257 176.600 -0.002 0.000 0.899 103 E CA -1.416 54.933 56.400 -0.084 0.000 0.772 103 E CB 1.104 30.731 29.700 -0.121 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.408 104 W N 2.716 124.016 121.300 -0.000 0.000 2.578 104 W HA 0.664 5.324 4.660 -0.000 0.000 0.353 104 W C -0.931 175.567 176.519 -0.035 0.000 1.088 104 W CA -0.892 56.444 57.345 -0.015 0.000 1.235 104 W CB 0.832 30.275 29.460 -0.029 0.000 1.362 104 W HN 0.542 nan 8.180 nan 0.000 0.592 105 T N -0.006 114.720 114.554 0.285 0.000 2.900 105 T HA 0.713 5.063 4.350 -0.000 0.000 0.303 105 T C -1.747 173.006 174.700 0.089 0.000 1.142 105 T CA -0.810 61.351 62.100 0.101 0.000 1.007 105 T CB 2.316 71.168 68.868 -0.027 0.000 1.156 105 T HN 0.575 nan 8.240 nan 0.000 0.490 106 L N 1.654 122.844 121.223 -0.055 0.000 2.455 106 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 106 L C -1.290 175.378 176.870 -0.336 0.000 0.968 106 L CA -0.539 54.224 54.840 -0.128 0.000 0.827 106 L CB 2.068 44.153 42.059 0.042 0.000 1.317 106 L HN 0.855 nan 8.230 nan 0.000 0.407 107 H N 3.217 122.315 119.070 0.046 0.000 2.595 107 H HA 0.536 5.091 4.556 -0.000 0.000 0.313 107 H C -0.555 174.812 175.328 0.064 0.000 1.023 107 H CA -0.233 55.860 56.048 0.075 0.000 1.218 107 H CB 1.814 31.624 29.762 0.080 0.000 1.403 107 H HN 0.656 nan 8.280 nan 0.000 0.477 108 T N 1.576 116.203 114.554 0.121 0.000 2.598 108 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 108 T C -0.990 173.706 174.700 -0.007 0.000 1.056 108 T CA -0.406 61.758 62.100 0.106 0.000 1.088 108 T CB 1.110 70.047 68.868 0.115 0.000 1.519 108 T HN 0.355 nan 8.240 nan 0.000 0.488 109 V N 0.245 120.135 119.914 -0.040 0.000 2.864 109 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 109 V C -0.321 175.656 176.094 -0.195 0.000 1.073 109 V CA -1.020 61.148 62.300 -0.220 0.000 0.956 109 V CB 1.544 33.120 31.823 -0.412 0.000 1.023 109 V HN 0.947 nan 8.190 nan 0.000 0.435 110 K N 4.136 124.379 120.400 -0.261 0.000 2.412 110 K HA 0.371 4.691 4.320 -0.000 0.000 0.281 110 K C -2.304 174.080 176.600 -0.360 0.000 1.027 110 K CA -1.516 54.527 56.287 -0.407 0.000 0.989 110 K CB 0.771 32.947 32.500 -0.540 0.000 0.935 110 K HN 0.703 nan 8.250 nan 0.000 0.475 111 P HA 0.058 nan 4.420 nan 0.000 0.271 111 P C -0.217 176.900 177.300 -0.306 0.000 1.218 111 P CA -0.339 62.566 63.100 -0.325 0.000 0.780 111 P CB 1.010 32.535 31.700 -0.291 0.000 0.901 112 G N 1.083 109.692 108.800 -0.319 0.000 2.557 112 G HA2 0.389 4.348 3.960 -0.000 0.000 0.292 112 G HA3 0.389 4.348 3.960 -0.000 0.000 0.292 112 G C -0.495 174.280 174.900 -0.209 0.000 1.237 112 G CA -0.635 44.321 45.100 -0.241 0.000 0.978 112 G HN 0.359 nan 8.290 nan 0.000 0.498 113 V N 0.069 119.902 119.914 -0.135 0.000 2.614 113 V HA 0.385 4.504 4.120 -0.000 0.000 0.291 113 V C 0.595 176.646 176.094 -0.072 0.000 1.049 113 V CA -0.245 62.011 62.300 -0.073 0.000 1.038 113 V CB 0.802 32.605 31.823 -0.032 0.000 0.980 113 V HN 0.694 nan 8.190 nan 0.000 0.481 114 V N 2.134 122.037 119.914 -0.018 0.000 2.914 114 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 114 V C -0.536 175.596 176.094 0.063 0.000 1.084 114 V CA -1.071 61.243 62.300 0.022 0.000 0.963 114 V CB 2.248 34.108 31.823 0.063 0.000 1.025 114 V HN 0.706 nan 8.190 nan 0.000 0.432 115 N N 2.773 121.505 118.700 0.054 0.000 2.466 115 N HA 0.411 5.150 4.740 -0.000 0.000 0.294 115 N C -0.235 175.302 175.510 0.045 0.000 1.129 115 N CA -0.428 52.648 53.050 0.043 0.000 0.931 115 N CB 1.440 39.943 38.487 0.027 0.000 1.193 115 N HN 1.036 nan 8.380 nan 0.000 0.500 116 N N -0.071 118.645 118.700 0.027 0.000 2.285 116 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 116 N C 0.845 176.359 175.510 0.007 0.000 1.299 116 N CA -0.201 52.853 53.050 0.008 0.000 0.930 116 N CB -0.110 38.369 38.487 -0.013 0.000 1.157 116 N HN 0.450 nan 8.380 nan 0.000 0.532 117 A N -0.789 122.028 122.820 -0.005 0.000 1.933 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 117 A C 1.955 179.539 177.584 0.001 0.000 1.175 117 A CA 1.940 53.975 52.037 -0.002 0.000 0.628 117 A CB -1.337 17.658 19.000 -0.009 0.000 0.814 117 A HN 0.890 nan 8.150 nan 0.000 0.444 118 A N -1.704 121.115 122.820 -0.001 0.000 2.276 118 A HA 0.420 4.740 4.320 -0.000 0.000 0.212 118 A C 1.731 179.317 177.584 0.004 0.000 1.230 118 A CA 1.105 53.142 52.037 0.001 0.000 0.844 118 A CB -1.111 17.888 19.000 -0.001 0.000 0.860 118 A HN 1.865 nan 8.150 nan 0.000 0.486 119 G N -1.561 107.243 108.800 0.006 0.000 2.179 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 119 G C 0.197 175.102 174.900 0.009 0.000 0.977 119 G CA 0.226 45.331 45.100 0.009 0.000 0.641 119 G HN 0.883 nan 8.290 nan 0.000 0.533 120 V N 1.937 121.856 119.914 0.009 0.000 2.498 120 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 120 V C -1.528 174.578 176.094 0.019 0.000 1.048 120 V CA -1.663 60.643 62.300 0.010 0.000 0.967 120 V CB 1.405 33.232 31.823 0.006 0.000 0.988 120 V HN 0.146 nan 8.190 nan 0.000 0.473 121 P HA 0.296 nan 4.420 nan 0.000 0.275 121 P C -0.566 176.766 177.300 0.053 0.000 1.227 121 P CA -0.154 62.967 63.100 0.035 0.000 0.781 121 P CB 0.542 32.258 31.700 0.026 0.000 0.906 122 M N 1.722 121.373 119.600 0.085 0.000 2.478 122 M HA 0.533 5.013 4.480 -0.000 0.000 0.327 122 M C 0.607 177.023 176.300 0.194 0.000 1.187 122 M CA -0.879 54.499 55.300 0.130 0.000 1.022 122 M CB 1.710 34.392 32.600 0.138 0.000 1.629 122 M HN 0.315 nan 8.290 nan 0.000 0.461 123 A N 2.788 125.773 122.820 0.275 0.000 2.406 123 A HA 0.433 4.753 4.320 -0.000 0.000 0.243 123 A C -2.411 175.362 177.584 0.314 0.000 1.082 123 A CA -1.128 51.088 52.037 0.298 0.000 0.786 123 A CB -0.833 18.415 19.000 0.413 0.000 1.029 123 A HN 0.446 nan 8.150 nan 0.000 0.495 124 P HA 0.101 nan 4.420 nan 0.000 0.261 124 P C -0.552 176.826 177.300 0.130 0.000 1.173 124 P CA 1.062 64.218 63.100 0.093 0.000 0.760 124 P CB 0.155 31.881 31.700 0.043 0.000 0.783 125 H N 1.778 120.770 119.070 -0.129 0.000 3.037 125 H HA 0.541 5.097 4.556 -0.000 0.000 0.355 125 H C -1.474 173.715 175.328 -0.232 0.000 1.263 125 H CA -1.043 54.767 56.048 -0.396 0.000 1.129 125 H CB 0.841 30.114 29.762 -0.816 0.000 1.861 125 H HN 0.163 nan 8.280 nan 0.000 0.546 126 I N 2.172 122.606 120.570 -0.226 0.000 2.433 126 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 126 I C -0.348 175.770 176.117 0.002 0.000 1.001 126 I CA -0.865 60.358 61.300 -0.128 0.000 1.119 126 I CB 1.729 39.641 38.000 -0.147 0.000 1.289 126 I HN 0.408 nan 8.210 nan 0.000 0.438 127 N N 7.546 126.335 118.700 0.148 0.000 2.472 127 N HA 0.516 5.256 4.740 -0.000 0.000 0.277 127 N C -0.749 174.886 175.510 0.209 0.000 1.081 127 N CA -0.109 53.090 53.050 0.248 0.000 0.973 127 N CB 2.101 40.808 38.487 0.367 0.000 1.105 127 N HN 0.423 nan 8.380 nan 0.000 0.470 128 I N 0.680 121.384 120.570 0.223 0.000 2.569 128 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 128 I C -0.162 176.099 176.117 0.239 0.000 1.028 128 I CA -0.630 60.765 61.300 0.157 0.000 1.082 128 I CB 2.032 40.094 38.000 0.104 0.000 1.264 128 I HN 0.232 nan 8.210 nan 0.000 0.429 129 S N 5.382 121.166 115.700 0.141 0.000 2.561 129 S HA 0.603 5.073 4.470 -0.000 0.000 0.303 129 S C -0.966 173.572 174.600 -0.104 0.000 1.110 129 S CA -0.444 57.785 58.200 0.047 0.000 1.034 129 S CB 1.818 65.115 63.200 0.162 0.000 1.010 129 S HN 0.397 nan 8.310 nan 0.000 0.482 130 L N 4.191 125.246 121.223 -0.280 0.000 2.341 130 L HA 0.802 5.142 4.340 -0.000 0.000 0.278 130 L C -1.885 174.768 176.870 -0.362 0.000 1.005 130 L CA -0.201 54.522 54.840 -0.195 0.000 0.818 130 L CB 0.494 42.493 42.059 -0.101 0.000 1.259 130 L HN 0.531 nan 8.230 nan 0.000 0.418 131 F N 4.192 124.178 119.950 0.059 0.000 2.563 131 F HA 0.942 5.469 4.527 -0.001 0.000 0.316 131 F C 0.227 176.082 175.800 0.092 0.000 1.076 131 F CA -0.104 57.957 58.000 0.101 0.000 0.921 131 F CB 2.121 41.244 39.000 0.205 0.000 1.209 131 F HN 0.771 nan 8.300 nan 0.000 0.462 132 A N 1.731 124.679 122.820 0.213 0.000 2.522 132 A HA 0.601 4.920 4.320 -0.000 0.000 0.291 132 A C -1.258 176.357 177.584 0.050 0.000 1.039 132 A CA -1.269 50.840 52.037 0.119 0.000 0.643 132 A CB 1.180 20.241 19.000 0.102 0.000 1.310 132 A HN 0.871 nan 8.150 nan 0.000 0.436 133 R N 0.408 120.913 120.500 0.008 0.000 2.537 133 R HA 0.492 4.832 4.340 -0.000 0.000 0.280 133 R C 0.895 177.187 176.300 -0.014 0.000 1.058 133 R CA 0.722 56.806 56.100 -0.028 0.000 1.057 133 R CB 0.369 30.623 30.300 -0.076 0.000 0.973 133 R HN 2.544 nan 8.270 nan 0.000 0.438 134 G N 2.587 111.376 108.800 -0.019 0.000 2.213 134 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.236 134 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.236 134 G C 0.070 174.952 174.900 -0.030 0.000 0.991 134 G CA 0.050 45.138 45.100 -0.020 0.000 0.629 134 G HN 0.586 nan 8.290 nan 0.000 0.517 135 I N 1.993 122.545 120.570 -0.029 0.000 2.330 135 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 135 I C 0.942 177.037 176.117 -0.036 0.000 1.025 135 I CA -0.985 60.280 61.300 -0.059 0.000 1.197 135 I CB 1.251 39.202 38.000 -0.081 0.000 1.358 135 I HN -0.059 nan 8.210 nan 0.000 0.467 136 N N 5.424 124.093 118.700 -0.052 0.000 2.188 136 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 136 N C 0.303 175.799 175.510 -0.022 0.000 1.018 136 N CA 1.265 54.296 53.050 -0.031 0.000 0.858 136 N CB 0.697 39.161 38.487 -0.039 0.000 0.989 136 N HN 0.522 nan 8.380 nan 0.000 0.426 137 I N 1.639 122.158 120.570 -0.084 0.000 2.569 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 137 I C -0.319 175.626 176.117 -0.287 0.000 1.088 137 I CA -0.891 60.335 61.300 -0.123 0.000 1.047 137 I CB 1.473 39.375 38.000 -0.163 0.000 1.237 137 I HN 0.140 nan 8.210 nan 0.000 0.421 138 H N 6.669 125.510 119.070 -0.381 0.000 2.998 138 H HA 0.163 4.719 4.556 -0.001 0.000 0.353 138 H C -1.388 173.519 175.328 -0.702 0.000 1.099 138 H CA -0.127 55.477 56.048 -0.741 0.000 1.393 138 H CB 0.385 29.195 29.762 -1.587 0.000 1.343 138 H HN 0.475 nan 8.280 nan 0.000 0.609 139 L N 3.133 123.953 121.223 -0.672 0.000 2.295 139 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 139 L C 0.278 176.928 176.870 -0.367 0.000 1.035 139 L CA -0.697 53.765 54.840 -0.629 0.000 0.806 139 L CB 1.078 42.579 42.059 -0.931 0.000 1.214 139 L HN 0.553 nan 8.230 nan 0.000 0.426 140 H N 1.475 120.544 119.070 -0.001 0.000 2.489 140 H HA 0.504 5.060 4.556 -0.001 0.000 0.322 140 H C -0.339 175.263 175.328 0.456 0.000 1.091 140 H CA -0.164 56.035 56.048 0.253 0.000 1.291 140 H CB 2.247 32.198 29.762 0.316 0.000 1.436 140 H HN 0.535 nan 8.280 nan 0.000 0.480 141 T N 2.046 116.962 114.554 0.603 0.000 2.754 141 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 141 T C -0.867 174.140 174.700 0.511 0.000 1.205 141 T CA -0.764 61.631 62.100 0.491 0.000 1.009 141 T CB 1.940 71.008 68.868 0.333 0.000 1.368 141 T HN 0.606 nan 8.240 nan 0.000 0.509 142 R N 0.886 121.651 120.500 0.440 0.000 2.744 142 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 142 R C -1.369 174.853 176.300 -0.130 0.000 0.977 142 R CA -0.828 55.380 56.100 0.180 0.000 0.906 142 R CB 2.124 32.533 30.300 0.181 0.000 1.197 142 R HN 0.519 nan 8.270 nan 0.000 0.463 143 L N 3.017 123.951 121.223 -0.481 0.000 2.305 143 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 143 L C -1.487 174.891 176.870 -0.820 0.000 1.013 143 L CA -0.557 53.733 54.840 -0.918 0.000 0.819 143 L CB 0.650 42.001 42.059 -1.180 0.000 1.227 143 L HN 0.574 nan 8.230 nan 0.000 0.417 144 Y N 3.576 123.533 120.300 -0.571 0.000 2.567 144 Y HA 0.544 5.094 4.550 -0.001 0.000 0.333 144 Y C -0.631 174.883 175.900 -0.643 0.000 1.106 144 Y CA -0.361 57.478 58.100 -0.436 0.000 1.157 144 Y CB 1.690 40.080 38.460 -0.116 0.000 1.277 144 Y HN 0.367 nan 8.280 nan 0.000 0.490 145 F N 0.897 120.876 119.950 0.049 0.000 2.458 145 F HA 0.216 4.742 4.527 -0.000 0.000 0.336 145 F C 0.939 176.805 175.800 0.110 0.000 1.114 145 F CA -1.188 56.780 58.000 -0.053 0.000 0.987 145 F CB 1.079 39.896 39.000 -0.305 0.000 1.130 145 F HN 0.562 nan 8.300 nan 0.000 0.458 146 D N 0.409 121.019 120.400 0.350 0.000 2.263 146 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 146 D C 0.889 177.326 176.300 0.229 0.000 0.971 146 D CA 1.180 55.331 54.000 0.251 0.000 0.867 146 D CB -0.518 40.408 40.800 0.210 0.000 0.929 146 D HN 0.583 nan 8.370 nan 0.000 0.492 147 D N -0.206 120.372 120.400 0.296 0.000 2.325 147 D HA -0.044 4.595 4.640 -0.000 0.000 0.234 147 D C 0.300 176.689 176.300 0.149 0.000 1.122 147 D CA 0.020 54.139 54.000 0.198 0.000 0.850 147 D CB -0.171 40.752 40.800 0.204 0.000 0.921 147 D HN 0.095 nan 8.370 nan 0.000 0.513 148 E N -0.002 120.297 120.200 0.165 0.000 2.989 148 E HA 0.320 4.670 4.350 -0.000 0.000 0.207 148 E C 1.202 177.864 176.600 0.104 0.000 0.989 148 E CA -0.256 56.222 56.400 0.129 0.000 1.186 148 E CB 0.852 30.658 29.700 0.176 0.000 1.141 148 E HN 0.277 nan 8.360 nan 0.000 0.454 149 A N 0.800 123.671 122.820 0.084 0.000 1.884 149 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 149 A C 2.108 179.714 177.584 0.037 0.000 1.197 149 A CA 1.755 53.824 52.037 0.054 0.000 0.637 149 A CB -0.286 18.742 19.000 0.046 0.000 0.827 149 A HN 0.279 nan 8.150 nan 0.000 0.450 150 Q N -1.009 118.813 119.800 0.036 0.000 2.030 150 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 150 Q C 2.478 178.494 176.000 0.027 0.000 0.986 150 Q CA 1.698 57.516 55.803 0.025 0.000 0.843 150 Q CB -0.409 28.342 28.738 0.021 0.000 0.904 150 Q HN 0.710 nan 8.270 nan 0.000 0.420 151 A N 1.150 123.995 122.820 0.042 0.000 1.933 151 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 151 A C 1.736 179.349 177.584 0.049 0.000 1.175 151 A CA 1.567 53.636 52.037 0.054 0.000 0.628 151 A CB -0.504 18.543 19.000 0.078 0.000 0.814 151 A HN 0.300 nan 8.150 nan 0.000 0.444 152 N N 0.717 119.442 118.700 0.042 0.000 2.120 152 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 152 N C 1.800 177.269 175.510 -0.067 0.000 1.024 152 N CA 1.622 54.652 53.050 -0.034 0.000 0.852 152 N CB -0.632 37.831 38.487 -0.040 0.000 1.003 152 N HN 0.465 nan 8.380 nan 0.000 0.424 153 A N 0.718 123.521 122.820 -0.028 0.000 2.019 153 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 153 A C 1.852 179.420 177.584 -0.027 0.000 1.164 153 A CA 1.363 53.383 52.037 -0.029 0.000 0.644 153 A CB -0.179 18.814 19.000 -0.012 0.000 0.805 153 A HN 0.276 nan 8.150 nan 0.000 0.449 154 K N -1.596 118.795 120.400 -0.015 0.000 2.358 154 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 154 K C 0.129 176.725 176.600 -0.008 0.000 1.025 154 K CA -0.285 55.998 56.287 -0.008 0.000 1.104 154 K CB 0.083 32.586 32.500 0.004 0.000 0.855 154 K HN 0.381 nan 8.250 nan 0.000 0.531 155 C N 3.605 122.895 119.300 -0.018 0.000 2.638 155 C HA 0.068 4.528 4.460 -0.000 0.000 0.410 155 C C -0.972 174.003 174.990 -0.023 0.000 1.404 155 C CA -1.707 57.308 59.018 -0.005 0.000 1.651 155 C CB 0.414 28.139 27.740 -0.026 0.000 2.495 155 C HN 0.340 nan 8.230 nan 0.000 0.606 156 P HA -0.085 nan 4.420 nan 0.000 0.222 156 P C 1.463 178.743 177.300 -0.034 0.000 1.147 156 P CA 1.256 64.344 63.100 -0.020 0.000 0.790 156 P CB 0.036 31.726 31.700 -0.016 0.000 0.780 157 V N -0.311 119.575 119.914 -0.046 0.000 2.300 157 V HA -0.136 3.984 4.120 -0.000 0.000 0.241 157 V C 2.509 178.587 176.094 -0.027 0.000 1.034 157 V CA 1.096 63.351 62.300 -0.076 0.000 1.021 157 V CB -1.229 30.497 31.823 -0.161 0.000 0.662 157 V HN -0.019 nan 8.190 nan 0.000 0.458 158 L N 1.009 122.193 121.223 -0.065 0.000 2.081 158 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 158 L C 2.126 178.966 176.870 -0.049 0.000 1.080 158 L CA 1.817 56.587 54.840 -0.117 0.000 0.754 158 L CB -1.211 40.630 42.059 -0.364 0.000 0.893 158 L HN 0.385 nan 8.230 nan 0.000 0.433 159 N N -0.812 117.862 118.700 -0.043 0.000 2.520 159 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 159 N C 1.742 177.253 175.510 0.003 0.000 1.068 159 N CA 0.612 53.649 53.050 -0.021 0.000 0.911 159 N CB 0.017 38.491 38.487 -0.023 0.000 0.961 159 N HN 0.402 nan 8.380 nan 0.000 0.446 160 L N 0.637 121.873 121.223 0.021 0.000 2.395 160 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 160 L C 0.506 177.416 176.870 0.066 0.000 1.130 160 L CA 0.262 55.128 54.840 0.043 0.000 0.826 160 L CB 0.038 42.127 42.059 0.049 0.000 0.941 160 L HN -0.002 nan 8.230 nan 0.000 0.451 161 I N 0.143 120.755 120.570 0.069 0.000 2.347 161 I HA -0.021 4.148 4.170 -0.000 0.000 0.294 161 I C 1.320 177.451 176.117 0.024 0.000 1.090 161 I CA -0.084 61.251 61.300 0.059 0.000 1.314 161 I CB 0.752 38.785 38.000 0.056 0.000 1.423 161 I HN 0.166 nan 8.210 nan 0.000 0.503 162 E N 4.203 124.416 120.200 0.023 0.000 2.048 162 E HA -0.211 4.138 4.350 -0.000 0.000 0.202 162 E C 0.302 176.903 176.600 0.002 0.000 1.021 162 E CA 1.350 57.757 56.400 0.012 0.000 0.825 162 E CB 0.102 29.809 29.700 0.012 0.000 0.756 162 E HN 0.592 nan 8.360 nan 0.000 0.454 163 Q N 0.105 119.904 119.800 -0.002 0.000 2.349 163 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 163 Q C -1.954 174.038 176.000 -0.015 0.000 0.980 163 Q CA -1.774 54.024 55.803 -0.009 0.000 0.924 163 Q CB 1.154 29.885 28.738 -0.013 0.000 1.209 163 Q HN 0.013 nan 8.270 nan 0.000 0.445 164 P HA -0.228 nan 4.420 nan 0.000 0.217 164 P C 0.734 178.021 177.300 -0.022 0.000 1.151 164 P CA 1.505 64.593 63.100 -0.020 0.000 0.849 164 P CB 0.488 32.178 31.700 -0.016 0.000 0.787 165 Q N -1.123 118.665 119.800 -0.021 0.000 2.224 165 Q HA -0.077 4.262 4.340 -0.000 0.000 0.203 165 Q C 2.088 178.070 176.000 -0.030 0.000 0.970 165 Q CA 1.183 56.972 55.803 -0.023 0.000 0.865 165 Q CB -0.577 28.147 28.738 -0.023 0.000 0.922 165 Q HN 0.298 nan 8.270 nan 0.000 0.445 166 R N 0.246 120.725 120.500 -0.034 0.000 2.148 166 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 166 R C 2.039 178.311 176.300 -0.047 0.000 1.088 166 R CA 0.794 56.865 56.100 -0.048 0.000 0.985 166 R CB -0.047 30.222 30.300 -0.052 0.000 0.880 166 R HN 0.256 nan 8.270 nan 0.000 0.451 167 R N 0.926 121.405 120.500 -0.036 0.000 2.115 167 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 167 R C 1.785 178.069 176.300 -0.028 0.000 1.111 167 R CA 1.170 57.246 56.100 -0.040 0.000 0.976 167 R CB -0.149 30.115 30.300 -0.060 0.000 0.870 167 R HN 0.385 nan 8.270 nan 0.000 0.445 168 E N 0.377 120.566 120.200 -0.018 0.000 2.265 168 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 168 E C 1.817 178.434 176.600 0.029 0.000 0.996 168 E CA 1.552 57.956 56.400 0.005 0.000 0.832 168 E CB -0.145 29.554 29.700 -0.001 0.000 0.756 168 E HN 0.461 nan 8.360 nan 0.000 0.491 169 T N -0.773 113.785 114.554 0.006 0.000 3.007 169 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 169 T C 1.707 176.483 174.700 0.125 0.000 1.107 169 T CA 0.547 62.647 62.100 0.001 0.000 1.118 169 T CB -0.129 68.686 68.868 -0.089 0.000 0.889 169 T HN 0.110 nan 8.240 nan 0.000 0.506 170 L N 0.050 121.373 121.223 0.166 0.000 2.592 170 L HA 0.454 4.794 4.340 -0.000 0.000 0.227 170 L C 0.291 177.345 176.870 0.308 0.000 1.127 170 L CA -0.100 54.938 54.840 0.329 0.000 0.884 170 L CB -0.108 42.122 42.059 0.285 0.000 1.065 170 L HN 0.264 nan 8.230 nan 0.000 0.457 171 I N 0.974 121.683 120.570 0.231 0.000 2.297 171 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 171 I C 0.699 176.951 176.117 0.226 0.000 1.033 171 I CA -0.293 61.112 61.300 0.176 0.000 1.253 171 I CB 1.280 39.350 38.000 0.116 0.000 1.396 171 I HN -0.037 nan 8.210 nan 0.000 0.476 172 A N 5.332 128.248 122.820 0.160 0.000 2.425 172 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 172 A C 0.392 178.183 177.584 0.346 0.000 1.084 172 A CA -0.459 51.738 52.037 0.266 0.000 0.781 172 A CB 0.191 19.249 19.000 0.096 0.000 1.019 172 A HN 0.715 nan 8.150 nan 0.000 0.490 173 K N 2.565 123.150 120.400 0.309 0.000 2.248 173 K HA 0.449 4.769 4.320 -0.000 0.000 0.281 173 K C 0.162 176.873 176.600 0.184 0.000 1.054 173 K CA -0.524 55.899 56.287 0.228 0.000 0.903 173 K CB 0.424 33.001 32.500 0.128 0.000 1.077 173 K HN 0.906 nan 8.250 nan 0.000 0.474 174 R N 1.382 121.932 120.500 0.084 0.000 2.491 174 R HA 0.438 4.778 4.340 -0.000 0.000 0.283 174 R C 0.140 176.327 176.300 -0.189 0.000 1.072 174 R CA 0.500 56.394 56.100 -0.344 0.000 1.048 174 R CB -0.155 29.916 30.300 -0.382 0.000 0.983 174 R HN 1.011 nan 8.270 nan 0.000 0.450 175 C N 0.601 119.757 119.300 -0.239 0.000 3.258 175 C HA 0.704 5.164 4.460 -0.000 0.000 0.376 175 C C -1.044 173.868 174.990 -0.131 0.000 1.869 175 C CA -0.957 57.985 59.018 -0.126 0.000 1.189 175 C CB 1.410 29.109 27.740 -0.068 0.000 2.230 175 C HN 0.871 nan 8.230 nan 0.000 0.432 176 E N -0.531 119.623 120.200 -0.076 0.000 2.292 176 E HA 0.707 5.057 4.350 -0.000 0.000 0.272 176 E C -1.868 174.713 176.600 -0.032 0.000 0.881 176 E CA -0.421 55.946 56.400 -0.055 0.000 0.754 176 E CB 2.327 32.001 29.700 -0.045 0.000 1.201 176 E HN 0.651 nan 8.360 nan 0.000 0.425 177 V N 4.106 124.009 119.914 -0.017 0.000 2.409 177 V HA 0.213 4.333 4.120 -0.000 0.000 0.290 177 V C -0.917 175.183 176.094 0.010 0.000 1.017 177 V CA -0.621 61.677 62.300 -0.003 0.000 0.841 177 V CB 1.353 33.175 31.823 -0.002 0.000 1.003 177 V HN 0.973 nan 8.190 nan 0.000 0.426 178 D N 4.019 124.423 120.400 0.007 0.000 2.699 178 D HA -0.144 4.495 4.640 -0.000 0.000 0.239 178 D C 1.199 177.504 176.300 0.008 0.000 1.136 178 D CA 1.299 55.305 54.000 0.011 0.000 0.668 178 D CB -0.804 40.007 40.800 0.019 0.000 1.060 178 D HN 1.356 nan 8.370 nan 0.000 0.429 179 G N 0.105 108.905 108.800 0.000 0.000 2.341 179 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.292 179 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.292 179 G C 0.165 175.065 174.900 -0.000 0.000 1.021 179 G CA 0.952 46.050 45.100 -0.004 0.000 0.905 179 G HN 0.644 nan 8.290 nan 0.000 0.508 180 K N -0.092 120.310 120.400 0.003 0.000 2.316 180 K HA 0.675 4.994 4.320 -0.000 0.000 0.251 180 K C 0.280 176.879 176.600 -0.002 0.000 0.934 180 K CA -0.514 55.782 56.287 0.016 0.000 0.802 180 K CB 1.174 33.699 32.500 0.042 0.000 1.171 180 K HN -0.028 nan 8.250 nan 0.000 0.426 181 T N 2.607 117.159 114.554 -0.003 0.000 2.853 181 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 181 T C -0.480 174.204 174.700 -0.027 0.000 0.978 181 T CA 0.304 62.374 62.100 -0.050 0.000 1.152 181 T CB 0.420 69.263 68.868 -0.042 0.000 0.914 181 T HN 0.662 nan 8.240 nan 0.000 0.539 182 A N 3.393 126.145 122.820 -0.114 0.000 2.515 182 A HA 0.800 5.119 4.320 -0.000 0.000 0.296 182 A C -1.873 175.608 177.584 -0.171 0.000 1.094 182 A CA -0.860 51.154 52.037 -0.038 0.000 0.718 182 A CB 1.369 20.360 19.000 -0.015 0.000 1.307 182 A HN 0.730 nan 8.150 nan 0.000 0.408 183 Y N -0.083 120.273 120.300 0.092 0.000 2.406 183 Y HA 0.638 5.188 4.550 -0.000 0.000 0.340 183 Y C 0.228 176.175 175.900 0.079 0.000 0.975 183 Y CA -0.479 57.699 58.100 0.129 0.000 1.056 183 Y CB 2.045 40.645 38.460 0.233 0.000 1.210 183 Y HN 0.795 nan 8.280 nan 0.000 0.448 184 R N 3.327 123.958 120.500 0.218 0.000 2.338 184 R HA 0.573 4.913 4.340 -0.000 0.000 0.317 184 R C -2.042 174.408 176.300 0.249 0.000 0.968 184 R CA -0.492 55.678 56.100 0.118 0.000 0.849 184 R CB 0.648 30.968 30.300 0.034 0.000 1.128 184 R HN 0.653 nan 8.270 nan 0.000 0.448 185 F N 4.699 124.670 119.950 0.034 0.000 2.771 185 F HA 0.350 4.877 4.527 -0.001 0.000 0.365 185 F C -1.301 174.605 175.800 0.177 0.000 1.169 185 F CA -0.980 57.099 58.000 0.132 0.000 1.093 185 F CB 0.952 40.083 39.000 0.218 0.000 1.363 185 F HN 0.537 nan 8.300 nan 0.000 0.496 186 D N 5.748 125.992 120.400 -0.260 0.000 2.210 186 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 186 D C -0.073 175.999 176.300 -0.380 0.000 1.062 186 D CA 0.196 54.097 54.000 -0.164 0.000 0.891 186 D CB 2.196 43.019 40.800 0.038 0.000 1.186 186 D HN 0.404 nan 8.370 nan 0.000 0.432 187 I N 1.985 122.482 120.570 -0.123 0.000 2.378 187 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 187 I C 0.300 176.486 176.117 0.115 0.000 0.992 187 I CA -0.656 60.595 61.300 -0.080 0.000 1.154 187 I CB 1.280 39.315 38.000 0.059 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.448 188 R N 6.415 126.957 120.500 0.069 0.000 2.275 188 R HA 0.436 4.776 4.340 -0.000 0.000 0.326 188 R C 0.720 177.125 176.300 0.175 0.000 0.973 188 R CA -0.471 55.705 56.100 0.128 0.000 0.854 188 R CB 1.513 31.826 30.300 0.021 0.000 1.156 188 R HN 0.683 nan 8.270 nan 0.000 0.487 189 I N 0.817 121.527 120.570 0.233 0.000 2.286 189 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 189 I C 1.066 177.323 176.117 0.233 0.000 1.115 189 I CA 1.480 62.952 61.300 0.285 0.000 1.392 189 I CB 0.052 38.123 38.000 0.119 0.000 1.065 189 I HN 0.505 nan 8.210 nan 0.000 0.418 190 Q N -0.309 119.567 119.800 0.128 0.000 2.377 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 190 Q C -0.385 175.634 176.000 0.031 0.000 1.049 190 Q CA 0.079 55.927 55.803 0.075 0.000 0.825 190 Q CB 2.263 31.030 28.738 0.048 0.000 1.401 190 Q HN 0.290 nan 8.270 nan 0.000 0.404 191 G N 2.144 110.951 108.800 0.012 0.000 2.466 191 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 191 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 191 G C -0.896 173.987 174.900 -0.028 0.000 1.237 191 G CA -0.196 44.896 45.100 -0.013 0.000 0.954 191 G HN 0.687 nan 8.290 nan 0.000 0.580 192 E N 1.568 121.741 120.200 -0.044 0.000 2.415 192 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 192 E C 1.334 177.893 176.600 -0.068 0.000 1.016 192 E CA 1.253 57.620 56.400 -0.055 0.000 0.924 192 E CB -0.276 29.385 29.700 -0.066 0.000 0.961 192 E HN 2.261 nan 8.360 nan 0.000 0.459 193 G N 4.018 112.779 108.800 -0.064 0.000 2.160 193 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 193 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 193 G C 0.135 174.984 174.900 -0.085 0.000 1.008 193 G CA 0.528 45.582 45.100 -0.076 0.000 0.724 193 G HN 0.675 nan 8.290 nan 0.000 0.514 194 E N 1.038 121.195 120.200 -0.070 0.000 2.529 194 E HA 0.261 4.611 4.350 -0.000 0.000 0.259 194 E C 0.714 177.207 176.600 -0.179 0.000 0.966 194 E CA 0.464 56.821 56.400 -0.072 0.000 0.937 194 E CB 0.228 29.911 29.700 -0.029 0.000 0.923 194 E HN 0.260 nan 8.360 nan 0.000 0.468 195 T N 3.422 117.798 114.554 -0.297 0.000 2.930 195 T HA 0.082 4.432 4.350 -0.000 0.000 0.306 195 T C -0.054 174.115 174.700 -0.885 0.000 1.045 195 T CA -0.692 61.081 62.100 -0.544 0.000 1.134 195 T CB 0.981 69.460 68.868 -0.648 0.000 0.961 195 T HN 0.284 nan 8.240 nan 0.000 0.545 196 V N 4.162 123.688 119.914 -0.648 0.000 2.572 196 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 196 V C -0.350 175.173 176.094 -0.950 0.000 1.039 196 V CA 0.226 62.145 62.300 -0.636 0.000 1.055 196 V CB -0.483 31.061 31.823 -0.465 0.000 0.969 196 V HN 0.632 nan 8.190 nan 0.000 0.482 197 F N 4.732 124.450 119.950 -0.387 0.000 2.520 197 F HA 0.700 5.227 4.527 -0.000 0.000 0.322 197 F C -0.234 175.385 175.800 -0.301 0.000 1.103 197 F CA -0.910 56.902 58.000 -0.313 0.000 0.926 197 F CB 1.368 40.282 39.000 -0.143 0.000 1.154 197 F HN 0.242 nan 8.300 nan 0.000 0.453 198 F N 0.657 120.796 119.950 0.315 0.000 2.497 198 F HA 0.516 5.042 4.527 -0.001 0.000 0.331 198 F C -0.174 175.703 175.800 0.129 0.000 1.060 198 F CA -1.040 57.106 58.000 0.244 0.000 0.989 198 F CB 1.167 40.382 39.000 0.357 0.000 1.245 198 F HN 0.282 nan 8.300 nan 0.000 0.486 199 D N 0.797 121.377 120.400 0.300 0.000 2.787 199 D HA 0.569 5.209 4.640 -0.000 0.000 0.246 199 D C -1.247 175.103 176.300 0.083 0.000 1.150 199 D CA -0.203 53.815 54.000 0.030 0.000 0.864 199 D CB 1.250 42.075 40.800 0.040 0.000 1.481 199 D HN 0.276 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.955 119.950 0.009 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.972 58.000 -0.046 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