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 3pcn_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 0.000 177.302 177.300 0.003 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 1.288 121.860 120.570 0.003 0.000 2.371 2 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 2 I C 0.212 176.331 176.117 0.003 0.000 1.028 2 I CA -0.158 61.144 61.300 0.003 0.000 1.345 2 I CB 0.406 38.408 38.000 0.003 0.000 1.407 2 I HN 0.273 nan 8.210 nan 0.000 0.501 3 E N 5.929 126.130 120.200 0.003 0.000 2.176 3 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 3 E C -0.504 176.098 176.600 0.003 0.000 0.893 3 E CA -0.903 55.499 56.400 0.003 0.000 0.761 3 E CB 2.617 32.318 29.700 0.002 0.000 1.133 3 E HN 0.211 nan 8.360 nan 0.000 0.409 4 L N 1.366 122.590 121.223 0.003 0.000 2.657 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.240 4 L C 0.445 177.317 176.870 0.002 0.000 1.151 4 L CA -0.679 54.162 54.840 0.003 0.000 0.831 4 L CB 0.141 42.202 42.059 0.004 0.000 1.539 4 L HN 0.459 nan 8.230 nan 0.000 0.511 5 L N 1.935 123.159 121.223 0.002 0.000 2.426 5 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 5 L C -1.828 175.043 176.870 0.003 0.000 1.169 5 L CA -1.639 53.202 54.840 0.002 0.000 0.836 5 L CB 0.143 42.202 42.059 0.001 0.000 1.112 5 L HN 0.489 nan 8.230 nan 0.000 0.465 6 P HA 0.122 nan 4.420 nan 0.000 0.279 6 P C -0.707 176.595 177.300 0.004 0.000 1.239 6 P CA -0.535 62.567 63.100 0.003 0.000 0.789 6 P CB 0.789 32.490 31.700 0.002 0.000 0.933 7 E N 1.388 121.592 120.200 0.006 0.000 2.398 7 E HA 0.083 4.432 4.350 -0.000 0.000 0.263 7 E C -0.481 176.125 176.600 0.010 0.000 1.046 7 E CA -0.322 56.083 56.400 0.010 0.000 0.908 7 E CB 0.391 30.100 29.700 0.014 0.000 0.963 7 E HN 0.341 nan 8.360 nan 0.000 0.431 8 T N 5.877 120.438 114.554 0.011 0.000 2.934 8 T HA 0.105 4.455 4.350 -0.000 0.000 0.306 8 T C -2.186 172.524 174.700 0.016 0.000 1.042 8 T CA -0.862 61.244 62.100 0.010 0.000 1.145 8 T CB 0.417 69.290 68.868 0.009 0.000 0.982 8 T HN 0.427 nan 8.240 nan 0.000 0.544 9 P HA 0.241 nan 4.420 nan 0.000 0.271 9 P C -0.215 177.099 177.300 0.024 0.000 1.216 9 P CA -0.439 62.669 63.100 0.014 0.000 0.776 9 P CB 0.572 32.275 31.700 0.006 0.000 0.881 10 S N 1.931 117.651 115.700 0.033 0.000 2.593 10 S HA 0.230 4.700 4.470 -0.000 0.000 0.269 10 S C -0.473 174.151 174.600 0.038 0.000 1.334 10 S CA -0.300 57.934 58.200 0.057 0.000 1.015 10 S CB -0.078 63.165 63.200 0.072 0.000 0.912 10 S HN 0.320 nan 8.310 nan 0.000 0.541 11 Q N 1.092 120.922 119.800 0.050 0.000 2.416 11 Q HA 0.270 4.610 4.340 -0.000 0.000 0.281 11 Q C -0.441 175.588 176.000 0.049 0.000 1.067 11 Q CA -0.618 55.203 55.803 0.031 0.000 0.809 11 Q CB 1.584 30.331 28.738 0.016 0.000 1.418 11 Q HN 0.784 nan 8.270 nan 0.000 0.411 12 T N -0.104 114.469 114.554 0.031 0.000 2.906 12 T HA 0.183 4.533 4.350 -0.000 0.000 0.320 12 T C 1.124 175.847 174.700 0.037 0.000 1.088 12 T CA 0.822 62.946 62.100 0.040 0.000 1.120 12 T CB 0.526 69.399 68.868 0.008 0.000 1.000 12 T HN 0.636 nan 8.240 nan 0.000 0.550 13 A N 2.982 125.837 122.820 0.058 0.000 2.067 13 A HA 0.497 4.817 4.320 -0.000 0.000 0.217 13 A C 1.454 179.006 177.584 -0.052 0.000 1.156 13 A CA 1.012 53.044 52.037 -0.008 0.000 0.683 13 A CB -1.346 17.656 19.000 0.003 0.000 0.808 13 A HN 1.965 nan 8.150 nan 0.000 0.455 14 G N -1.130 107.643 108.800 -0.044 0.000 2.829 14 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.628 14 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.628 14 G C -1.325 173.485 174.900 -0.150 0.000 1.412 14 G CA -0.140 44.897 45.100 -0.104 0.000 0.864 14 G HN 0.219 nan 8.290 nan 0.000 0.544 15 P HA 0.024 nan 4.420 nan 0.000 0.229 15 P C 0.679 177.844 177.300 -0.226 0.000 1.160 15 P CA 1.292 64.204 63.100 -0.313 0.000 0.777 15 P CB 0.037 31.430 31.700 -0.512 0.000 0.814 16 Y N -0.999 119.318 120.300 0.028 0.000 2.493 16 Y HA 0.122 4.672 4.550 -0.000 0.000 0.275 16 Y C 2.313 178.188 175.900 -0.042 0.000 1.183 16 Y CA -1.022 57.103 58.100 0.041 0.000 1.258 16 Y CB -1.341 37.124 38.460 0.009 0.000 1.108 16 Y HN -0.220 nan 8.280 nan 0.000 0.521 17 V N 0.386 120.245 119.914 -0.092 0.000 2.439 17 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 17 V C 1.870 177.756 176.094 -0.347 0.000 1.074 17 V CA 2.455 64.570 62.300 -0.307 0.000 1.076 17 V CB -0.264 31.290 31.823 -0.448 0.000 0.664 17 V HN 0.541 nan 8.190 nan 0.000 0.461 18 H N 0.509 119.596 119.070 0.028 0.000 2.387 18 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 18 H C 2.252 177.579 175.328 -0.002 0.000 1.099 18 H CA 2.230 58.307 56.048 0.049 0.000 1.315 18 H CB -0.479 29.404 29.762 0.203 0.000 1.380 18 H HN 0.646 nan 8.280 nan 0.000 0.513 19 I N -1.260 119.380 120.570 0.116 0.000 2.454 19 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 19 I C 2.133 178.236 176.117 -0.024 0.000 1.156 19 I CA 1.967 63.291 61.300 0.040 0.000 1.433 19 I CB -0.434 37.582 38.000 0.028 0.000 1.082 19 I HN 0.258 nan 8.210 nan 0.000 0.432 20 G N 1.373 110.130 108.800 -0.071 0.000 2.576 20 G HA2 0.224 4.184 3.960 -0.000 0.000 0.210 20 G HA3 0.224 4.184 3.960 -0.000 0.000 0.210 20 G C 1.495 176.311 174.900 -0.139 0.000 1.143 20 G CA 0.040 45.075 45.100 -0.109 0.000 0.819 20 G HN 0.386 nan 8.290 nan 0.000 0.534 21 L N -0.133 120.960 121.223 -0.217 0.000 2.858 21 L HA 0.525 4.865 4.340 -0.000 0.000 0.251 21 L C 0.781 177.650 176.870 -0.001 0.000 1.149 21 L CA 0.220 54.934 54.840 -0.210 0.000 0.955 21 L CB 0.896 42.535 42.059 -0.701 0.000 1.289 21 L HN 0.222 nan 8.230 nan 0.000 0.542 22 A N -0.227 122.578 122.820 -0.024 0.000 3.411 22 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 22 A C 0.454 177.964 177.584 -0.123 0.000 1.140 22 A CA -0.368 51.621 52.037 -0.080 0.000 0.980 22 A CB -0.092 19.067 19.000 0.264 0.000 1.371 22 A HN 0.054 nan 8.150 nan 0.000 0.700 23 L N 0.404 121.540 121.223 -0.145 0.000 2.010 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.219 23 L C 2.389 179.185 176.870 -0.123 0.000 1.077 23 L CA 2.670 57.449 54.840 -0.102 0.000 0.773 23 L CB -0.600 41.403 42.059 -0.093 0.000 0.892 23 L HN 0.797 nan 8.230 nan 0.000 0.436 24 E N -0.867 119.193 120.200 -0.234 0.000 2.048 24 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 24 E C 2.242 178.749 176.600 -0.154 0.000 1.021 24 E CA 1.476 57.747 56.400 -0.215 0.000 0.825 24 E CB -0.226 29.265 29.700 -0.348 0.000 0.756 24 E HN 0.501 nan 8.360 nan 0.000 0.454 25 A N 0.831 123.530 122.820 -0.202 0.000 1.940 25 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 25 A C 2.321 179.871 177.584 -0.057 0.000 1.176 25 A CA 1.942 53.862 52.037 -0.195 0.000 0.631 25 A CB -0.753 18.102 19.000 -0.242 0.000 0.814 25 A HN 0.394 nan 8.150 nan 0.000 0.446 26 A N -1.738 121.121 122.820 0.064 0.000 2.067 26 A HA 0.330 4.649 4.320 -0.000 0.000 0.219 26 A C 1.929 179.576 177.584 0.106 0.000 1.158 26 A CA 1.519 53.659 52.037 0.171 0.000 0.661 26 A CB -1.039 18.046 19.000 0.142 0.000 0.801 26 A HN 2.063 nan 8.150 nan 0.000 0.452 27 G N -1.027 107.799 108.800 0.042 0.000 2.171 27 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.238 27 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.238 27 G C -0.405 174.496 174.900 0.003 0.000 1.039 27 G CA 0.157 45.270 45.100 0.023 0.000 0.759 27 G HN 0.508 nan 8.290 nan 0.000 0.501 28 N N 0.085 118.778 118.700 -0.012 0.000 2.362 28 N HA 0.674 5.414 4.740 -0.000 0.000 0.299 28 N C -2.663 172.826 175.510 -0.035 0.000 1.170 28 N CA -1.762 51.275 53.050 -0.020 0.000 0.825 28 N CB 1.364 39.840 38.487 -0.018 0.000 1.299 28 N HN -0.008 nan 8.380 nan 0.000 0.502 29 P HA 0.100 nan 4.420 nan 0.000 0.268 29 P C -0.034 177.243 177.300 -0.039 0.000 1.205 29 P CA -0.100 62.981 63.100 -0.031 0.000 0.771 29 P CB 0.334 32.021 31.700 -0.022 0.000 0.858 30 T N 0.679 115.208 114.554 -0.043 0.000 2.897 30 T HA 0.551 4.901 4.350 -0.000 0.000 0.278 30 T C 0.323 175.008 174.700 -0.024 0.000 0.981 30 T CA -0.800 61.272 62.100 -0.046 0.000 0.973 30 T CB 1.042 69.872 68.868 -0.063 0.000 1.092 30 T HN 0.199 nan 8.240 nan 0.000 0.543 31 R N -0.196 120.294 120.500 -0.016 0.000 2.705 31 R HA 0.394 4.733 4.340 -0.000 0.000 0.246 31 R C 0.944 177.250 176.300 0.010 0.000 1.142 31 R CA -0.669 55.429 56.100 -0.002 0.000 1.114 31 R CB 0.284 30.585 30.300 0.001 0.000 1.256 31 R HN 0.727 nan 8.270 nan 0.000 0.536 32 D N 0.485 120.895 120.400 0.016 0.000 2.106 32 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 32 D C -0.087 176.238 176.300 0.041 0.000 0.997 32 D CA 1.662 55.677 54.000 0.025 0.000 0.834 32 D CB 0.303 41.118 40.800 0.025 0.000 0.956 32 D HN 0.249 nan 8.370 nan 0.000 0.448 33 Q N 0.367 120.198 119.800 0.051 0.000 2.331 33 Q HA 0.383 4.722 4.340 -0.000 0.000 0.267 33 Q C -0.902 175.152 176.000 0.090 0.000 1.006 33 Q CA -0.522 55.331 55.803 0.084 0.000 0.818 33 Q CB 2.270 31.066 28.738 0.097 0.000 1.276 33 Q HN 0.059 nan 8.270 nan 0.000 0.450 34 E N 2.273 122.548 120.200 0.125 0.000 2.317 34 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 34 E C -0.795 175.951 176.600 0.244 0.000 0.885 34 E CA -0.769 55.713 56.400 0.137 0.000 0.760 34 E CB 2.386 32.136 29.700 0.083 0.000 1.227 34 E HN 0.531 nan 8.360 nan 0.000 0.434 35 I N 2.158 122.879 120.570 0.252 0.000 2.301 35 I HA 0.295 4.464 4.170 -0.000 0.000 0.292 35 I C 0.286 176.693 176.117 0.484 0.000 1.046 35 I CA -0.295 61.197 61.300 0.320 0.000 1.282 35 I CB 0.775 38.877 38.000 0.170 0.000 1.409 35 I HN 0.263 nan 8.210 nan 0.000 0.484 36 W N 5.666 127.057 121.300 0.152 0.000 3.810 36 W HA 0.184 4.844 4.660 -0.001 0.000 0.395 36 W C 0.483 177.050 176.519 0.079 0.000 1.216 36 W CA -0.549 56.860 57.345 0.107 0.000 0.895 36 W CB 1.258 30.784 29.460 0.109 0.000 2.031 36 W HN 0.535 nan 8.180 nan 0.000 0.639 37 N N 1.625 119.993 118.700 -0.554 0.000 2.370 37 N HA 0.024 4.763 4.740 -0.000 0.000 0.198 37 N C -0.352 175.135 175.510 -0.038 0.000 1.156 37 N CA 0.181 52.969 53.050 -0.437 0.000 0.839 37 N CB -0.142 37.938 38.487 -0.679 0.000 0.989 37 N HN 0.110 nan 8.380 nan 0.000 0.468 38 R N 0.267 120.802 120.500 0.058 0.000 2.332 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.306 38 R C 0.323 176.653 176.300 0.051 0.000 1.117 38 R CA -0.409 55.758 56.100 0.112 0.000 1.108 38 R CB 0.228 30.588 30.300 0.099 0.000 1.126 38 R HN 0.026 nan 8.270 nan 0.000 0.548 39 L N 1.327 122.556 121.223 0.011 0.000 2.179 39 L HA 0.265 4.605 4.340 -0.000 0.000 0.208 39 L C 0.721 177.505 176.870 -0.144 0.000 1.096 39 L CA 1.186 55.938 54.840 -0.146 0.000 0.779 39 L CB -0.105 41.830 42.059 -0.206 0.000 0.922 39 L HN 0.528 nan 8.230 nan 0.000 0.443 40 A N -0.961 121.909 122.820 0.083 0.000 2.374 40 A HA 0.603 4.923 4.320 -0.000 0.000 0.317 40 A C -0.368 177.329 177.584 0.188 0.000 1.094 40 A CA -0.654 51.504 52.037 0.201 0.000 0.765 40 A CB 0.897 20.033 19.000 0.226 0.000 1.268 40 A HN 0.018 nan 8.150 nan 0.000 0.438 41 K N 2.148 122.661 120.400 0.187 0.000 2.118 41 K HA 0.381 4.701 4.320 -0.000 0.000 0.267 41 K C -1.778 174.954 176.600 0.221 0.000 0.991 41 K CA -1.944 54.433 56.287 0.151 0.000 0.916 41 K CB 1.162 33.717 32.500 0.093 0.000 1.041 41 K HN 0.320 nan 8.250 nan 0.000 0.455 42 P HA -0.259 nan 4.420 nan 0.000 0.218 42 P C 0.304 177.582 177.300 -0.036 0.000 1.152 42 P CA 1.529 64.620 63.100 -0.015 0.000 0.857 42 P CB 0.019 31.692 31.700 -0.044 0.000 0.787 43 D N -1.452 118.976 120.400 0.046 0.000 2.352 43 D HA 0.124 4.763 4.640 -0.000 0.000 0.236 43 D C 0.124 176.486 176.300 0.103 0.000 1.148 43 D CA -0.271 53.755 54.000 0.044 0.000 0.844 43 D CB -0.117 40.699 40.800 0.027 0.000 0.933 43 D HN 0.027 nan 8.370 nan 0.000 0.507 44 A N 2.176 125.128 122.820 0.219 0.000 2.301 44 A HA 0.474 4.793 4.320 -0.000 0.000 0.298 44 A C -2.218 175.493 177.584 0.211 0.000 1.185 44 A CA -1.313 50.843 52.037 0.198 0.000 0.830 44 A CB 0.578 19.698 19.000 0.199 0.000 1.112 44 A HN 0.096 nan 8.150 nan 0.000 0.508 45 P HA 0.440 nan 4.420 nan 0.000 0.272 45 P C 0.473 177.714 177.300 -0.098 0.000 1.223 45 P CA 1.117 64.211 63.100 -0.010 0.000 0.784 45 P CB 0.817 32.479 31.700 -0.063 0.000 0.923 46 G N 0.649 109.402 108.800 -0.078 0.000 2.525 46 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 46 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 46 G C -1.122 173.752 174.900 -0.043 0.000 1.290 46 G CA -0.672 44.344 45.100 -0.139 0.000 0.915 46 G HN 0.728 nan 8.290 nan 0.000 0.548 47 E N 0.442 120.592 120.200 -0.083 0.000 2.105 47 E HA 0.291 4.641 4.350 -0.000 0.000 0.285 47 E C 0.261 176.853 176.600 -0.014 0.000 1.055 47 E CA -0.586 55.810 56.400 -0.005 0.000 0.843 47 E CB 0.024 29.699 29.700 -0.043 0.000 1.067 47 E HN 0.495 nan 8.360 nan 0.000 0.398 48 H N 5.261 124.326 119.070 -0.008 0.000 2.886 48 H HA 0.172 4.728 4.556 -0.000 0.000 0.329 48 H C 0.403 175.765 175.328 0.056 0.000 1.044 48 H CA 0.430 56.498 56.048 0.033 0.000 1.456 48 H CB 0.467 30.256 29.762 0.045 0.000 1.464 48 H HN 0.502 nan 8.280 nan 0.000 0.573 49 I N 0.605 121.259 120.570 0.141 0.000 3.095 49 I HA 0.424 4.594 4.170 -0.000 0.000 0.310 49 I C -1.567 174.640 176.117 0.151 0.000 1.196 49 I CA -1.359 60.040 61.300 0.165 0.000 0.985 49 I CB 2.458 40.604 38.000 0.244 0.000 1.250 49 I HN 0.267 nan 8.210 nan 0.000 0.446 50 L N 4.266 125.568 121.223 0.131 0.000 2.333 50 L HA 0.661 5.001 4.340 -0.000 0.000 0.280 50 L C -1.480 175.445 176.870 0.091 0.000 1.004 50 L CA -0.265 54.595 54.840 0.032 0.000 0.820 50 L CB 1.570 43.627 42.059 -0.005 0.000 1.247 50 L HN 0.599 nan 8.230 nan 0.000 0.416 51 L N 6.415 127.680 121.223 0.069 0.000 2.334 51 L HA 0.694 5.034 4.340 -0.000 0.000 0.276 51 L C -0.889 175.939 176.870 -0.070 0.000 1.014 51 L CA -0.928 53.999 54.840 0.146 0.000 0.815 51 L CB 1.813 44.059 42.059 0.313 0.000 1.268 51 L HN 0.566 nan 8.230 nan 0.000 0.428 52 L N 0.659 121.680 121.223 -0.338 0.000 2.518 52 L HA 1.024 5.364 4.340 -0.000 0.000 0.257 52 L C -0.891 175.336 176.870 -1.071 0.000 0.980 52 L CA -0.170 54.195 54.840 -0.792 0.000 0.837 52 L CB 1.456 43.287 42.059 -0.380 0.000 1.410 52 L HN 0.674 nan 8.230 nan 0.000 0.410 53 G N 1.398 109.256 108.800 -1.571 0.000 2.506 53 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 53 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 53 G C -2.094 172.355 174.900 -0.752 0.000 1.425 53 G CA -0.546 43.975 45.100 -0.964 0.000 0.788 53 G HN 0.772 nan 8.290 nan 0.000 0.490 54 Q N -1.198 118.450 119.800 -0.254 0.000 2.433 54 Q HA 0.688 5.028 4.340 -0.000 0.000 0.279 54 Q C -1.143 174.807 176.000 -0.082 0.000 1.105 54 Q CA -1.003 54.695 55.803 -0.176 0.000 0.815 54 Q CB 3.308 31.889 28.738 -0.262 0.000 1.403 54 Q HN 0.404 nan 8.270 nan 0.000 0.435 55 V N 1.705 121.512 119.914 -0.179 0.000 2.487 55 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 55 V C -1.386 174.514 176.094 -0.323 0.000 1.028 55 V CA -0.813 61.438 62.300 -0.082 0.000 0.860 55 V CB 0.736 32.610 31.823 0.086 0.000 0.991 55 V HN 0.622 nan 8.190 nan 0.000 0.427 56 Y N 2.419 122.761 120.300 0.070 0.000 2.429 56 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 56 Y C 0.365 176.294 175.900 0.049 0.000 1.004 56 Y CA -1.059 57.072 58.100 0.051 0.000 1.075 56 Y CB 1.535 40.002 38.460 0.013 0.000 1.214 56 Y HN 0.838 nan 8.280 nan 0.000 0.455 57 D N -0.028 120.486 120.400 0.191 0.000 2.506 57 D HA 0.220 4.860 4.640 -0.000 0.000 0.272 57 D C 1.384 177.735 176.300 0.084 0.000 1.214 57 D CA -0.526 53.545 54.000 0.119 0.000 1.067 57 D CB 0.490 41.354 40.800 0.107 0.000 1.117 57 D HN 0.645 nan 8.370 nan 0.000 0.578 58 G N -1.019 107.808 108.800 0.046 0.000 2.559 58 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.216 58 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.216 58 G C 0.867 175.745 174.900 -0.036 0.000 1.126 58 G CA 0.148 45.255 45.100 0.012 0.000 0.778 58 G HN 0.474 nan 8.290 nan 0.000 0.543 59 N N 0.283 118.935 118.700 -0.079 0.000 2.280 59 N HA 0.122 4.862 4.740 -0.000 0.000 0.192 59 N C 1.613 176.873 175.510 -0.418 0.000 1.109 59 N CA 0.764 53.680 53.050 -0.223 0.000 0.855 59 N CB 0.599 38.968 38.487 -0.195 0.000 0.974 59 N HN 0.355 nan 8.380 nan 0.000 0.482 60 G N 0.671 109.340 108.800 -0.219 0.000 2.143 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G C -0.346 174.569 174.900 0.025 0.000 0.981 60 G CA 0.015 45.036 45.100 -0.133 0.000 0.665 60 G HN 0.542 nan 8.290 nan 0.000 0.528 61 H N -0.634 118.559 119.070 0.206 0.000 2.481 61 H HA 0.607 5.162 4.556 -0.000 0.000 0.339 61 H C 1.046 176.463 175.328 0.148 0.000 1.131 61 H CA -0.928 55.227 56.048 0.177 0.000 1.301 61 H CB 1.051 30.870 29.762 0.095 0.000 1.476 61 H HN 0.189 nan 8.280 nan 0.000 0.529 62 L N 2.283 123.618 121.223 0.186 0.000 2.456 62 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 62 L C -0.286 176.599 176.870 0.026 0.000 1.189 62 L CA -0.316 54.488 54.840 -0.061 0.000 0.846 62 L CB 0.496 42.522 42.059 -0.057 0.000 1.111 62 L HN 0.395 nan 8.230 nan 0.000 0.475 63 V N 4.628 124.534 119.914 -0.013 0.000 2.277 63 V HA 0.218 4.337 4.120 -0.000 0.000 0.269 63 V C 0.913 177.069 176.094 0.104 0.000 1.036 63 V CA -0.351 61.987 62.300 0.064 0.000 0.821 63 V CB 0.776 32.639 31.823 0.068 0.000 1.052 63 V HN 0.706 nan 8.190 nan 0.000 0.462 64 R N 1.776 122.361 120.500 0.142 0.000 2.299 64 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 64 R C 0.487 177.015 176.300 0.380 0.000 0.971 64 R CA 0.633 56.868 56.100 0.224 0.000 1.030 64 R CB 0.156 30.591 30.300 0.225 0.000 0.932 64 R HN 0.826 nan 8.270 nan 0.000 0.477 65 D N -0.454 120.154 120.400 0.346 0.000 2.501 65 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 65 D C -0.025 176.516 176.300 0.402 0.000 1.198 65 D CA -0.402 53.893 54.000 0.492 0.000 0.830 65 D CB 0.178 41.176 40.800 0.331 0.000 1.014 65 D HN -0.042 nan 8.370 nan 0.000 0.496 66 S N -0.107 115.787 115.700 0.325 0.000 2.580 66 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 66 S C -0.431 174.377 174.600 0.347 0.000 1.329 66 S CA -0.877 57.487 58.200 0.274 0.000 1.036 66 S CB 0.775 64.085 63.200 0.184 0.000 0.919 66 S HN 0.244 nan 8.310 nan 0.000 0.515 67 F N 2.539 122.576 119.950 0.143 0.000 2.539 67 F HA 0.715 5.242 4.527 -0.000 0.000 0.318 67 F C -1.928 173.946 175.800 0.123 0.000 1.135 67 F CA -1.114 56.959 58.000 0.122 0.000 0.915 67 F CB 1.140 40.171 39.000 0.052 0.000 1.176 67 F HN 0.557 nan 8.300 nan 0.000 0.440 68 L N 4.939 125.705 121.223 -0.762 0.000 2.370 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 68 L C -0.925 175.476 176.870 -0.781 0.000 1.002 68 L CA -0.596 53.880 54.840 -0.606 0.000 0.818 68 L CB 2.217 43.900 42.059 -0.627 0.000 1.325 68 L HN 0.548 nan 8.230 nan 0.000 0.418 69 E N 1.375 121.334 120.200 -0.402 0.000 2.248 69 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 69 E C -1.285 175.194 176.600 -0.202 0.000 0.877 69 E CA -0.827 55.371 56.400 -0.336 0.000 0.759 69 E CB 3.030 32.721 29.700 -0.015 0.000 1.182 69 E HN 0.429 nan 8.360 nan 0.000 0.418 70 V N -0.377 119.359 119.914 -0.296 0.000 2.864 70 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 70 V C -1.087 175.102 176.094 0.157 0.000 1.073 70 V CA -0.841 61.412 62.300 -0.079 0.000 0.956 70 V CB 2.317 34.035 31.823 -0.174 0.000 1.023 70 V HN 0.824 nan 8.190 nan 0.000 0.435 71 W N 5.102 126.438 121.300 0.061 0.000 2.968 71 W HA 0.656 5.316 4.660 0.000 0.000 0.337 71 W C -1.523 175.139 176.519 0.239 0.000 1.060 71 W CA -0.420 57.049 57.345 0.206 0.000 1.240 71 W CB 2.065 31.672 29.460 0.246 0.000 1.370 71 W HN 1.042 nan 8.180 nan 0.000 0.459 72 Q N 3.862 123.577 119.800 -0.142 0.000 2.462 72 Q HA 0.775 5.115 4.340 -0.000 0.000 0.285 72 Q C -1.349 174.300 176.000 -0.585 0.000 1.035 72 Q CA -0.932 54.715 55.803 -0.260 0.000 0.799 72 Q CB 2.066 30.725 28.738 -0.131 0.000 1.452 72 Q HN 0.367 nan 8.270 nan 0.000 0.404 73 A N 1.291 123.523 122.820 -0.981 0.000 2.313 73 A HA 0.458 4.778 4.320 -0.000 0.000 0.261 73 A C -0.312 176.945 177.584 -0.545 0.000 1.090 73 A CA 0.055 51.460 52.037 -1.053 0.000 0.807 73 A CB 0.041 18.376 19.000 -1.109 0.000 1.055 73 A HN 0.890 nan 8.150 nan 0.000 0.492 74 D N -0.300 119.775 120.400 -0.542 0.000 2.414 74 D HA 0.391 5.031 4.640 -0.000 0.000 0.259 74 D C 1.097 177.031 176.300 -0.610 0.000 1.269 74 D CA 0.163 53.638 54.000 -0.874 0.000 1.028 74 D CB 0.216 40.560 40.800 -0.760 0.000 1.093 74 D HN 0.463 nan 8.370 nan 0.000 0.545 75 A N -0.319 122.142 122.820 -0.598 0.000 2.076 75 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 75 A C 1.474 178.883 177.584 -0.292 0.000 1.160 75 A CA 1.159 52.960 52.037 -0.393 0.000 0.653 75 A CB -0.745 18.051 19.000 -0.341 0.000 0.801 75 A HN 0.521 nan 8.150 nan 0.000 0.455 76 N N -0.536 117.994 118.700 -0.282 0.000 2.322 76 N HA 0.184 4.924 4.740 -0.000 0.000 0.194 76 N C 0.933 176.321 175.510 -0.203 0.000 1.126 76 N CA 0.873 53.803 53.050 -0.201 0.000 0.845 76 N CB 0.154 38.547 38.487 -0.158 0.000 0.976 76 N HN 0.584 nan 8.380 nan 0.000 0.475 77 G N 0.976 109.611 108.800 -0.275 0.000 2.272 77 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.280 77 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.280 77 G C -0.313 174.410 174.900 -0.294 0.000 1.067 77 G CA 0.050 44.971 45.100 -0.298 0.000 0.902 77 G HN 0.410 nan 8.290 nan 0.000 0.500 78 E N -1.047 118.955 120.200 -0.329 0.000 2.248 78 E HA 0.575 4.925 4.350 -0.000 0.000 0.267 78 E C -0.768 175.658 176.600 -0.290 0.000 0.877 78 E CA -1.019 55.247 56.400 -0.224 0.000 0.759 78 E CB 1.222 30.853 29.700 -0.116 0.000 1.182 78 E HN 0.224 nan 8.360 nan 0.000 0.418 79 Y N 2.158 122.397 120.300 -0.101 0.000 2.383 79 Y HA 0.138 4.688 4.550 -0.000 0.000 0.344 79 Y C 0.098 175.993 175.900 -0.009 0.000 0.986 79 Y CA -0.513 57.489 58.100 -0.163 0.000 1.175 79 Y CB 1.013 39.374 38.460 -0.165 0.000 1.152 79 Y HN 0.222 nan 8.280 nan 0.000 0.511 80 Q N 3.906 123.790 119.800 0.140 0.000 2.571 80 Q HA 0.069 4.409 4.340 -0.000 0.000 0.222 80 Q C 0.270 176.450 176.000 0.300 0.000 1.167 80 Q CA -0.223 55.694 55.803 0.190 0.000 0.966 80 Q CB 0.604 29.455 28.738 0.188 0.000 1.274 80 Q HN 0.808 nan 8.270 nan 0.000 0.552 81 D N 0.124 120.753 120.400 0.382 0.000 2.323 81 D HA -0.055 4.585 4.640 -0.000 0.000 0.209 81 D C 0.303 176.773 176.300 0.284 0.000 0.973 81 D CA 0.108 54.389 54.000 0.469 0.000 0.874 81 D CB 0.204 41.246 40.800 0.404 0.000 0.930 81 D HN 0.260 nan 8.370 nan 0.000 0.521 82 A N 0.632 123.574 122.820 0.203 0.000 2.797 82 A HA 0.183 4.503 4.320 -0.000 0.000 0.296 82 A C -0.741 176.930 177.584 0.144 0.000 1.580 82 A CA -0.539 51.584 52.037 0.145 0.000 1.277 82 A CB -1.301 17.757 19.000 0.097 0.000 1.101 82 A HN 0.277 nan 8.150 nan 0.000 0.562 83 Y N 3.268 123.616 120.300 0.080 0.000 2.569 83 Y HA 0.246 4.796 4.550 -0.000 0.000 0.332 83 Y C 0.298 176.235 175.900 0.062 0.000 1.120 83 Y CA 1.001 59.149 58.100 0.081 0.000 1.416 83 Y CB 0.268 38.769 38.460 0.068 0.000 1.210 83 Y HN 0.709 nan 8.280 nan 0.000 0.528 84 N N 5.628 124.112 118.700 -0.360 0.000 2.493 84 N HA 0.106 4.845 4.740 -0.000 0.000 0.279 84 N C -0.257 175.093 175.510 -0.266 0.000 1.082 84 N CA -0.504 52.446 53.050 -0.167 0.000 0.963 84 N CB 1.139 39.593 38.487 -0.055 0.000 1.627 84 N HN 0.810 nan 8.380 nan 0.000 0.499 85 L N 1.854 123.008 121.223 -0.114 0.000 2.353 85 L HA -0.027 4.313 4.340 -0.000 0.000 0.220 85 L C 1.482 178.327 176.870 -0.043 0.000 1.133 85 L CA 1.063 55.867 54.840 -0.060 0.000 0.798 85 L CB 0.065 42.153 42.059 0.048 0.000 0.922 85 L HN 0.617 nan 8.230 nan 0.000 0.445 86 E N -0.579 119.597 120.200 -0.039 0.000 2.299 86 E HA -0.029 4.320 4.350 -0.000 0.000 0.193 86 E C 0.350 176.937 176.600 -0.023 0.000 0.998 86 E CA -0.239 56.151 56.400 -0.017 0.000 0.851 86 E CB 0.253 29.951 29.700 -0.003 0.000 0.795 86 E HN 0.434 nan 8.360 nan 0.000 0.492 87 N N 0.339 119.007 118.700 -0.055 0.000 2.416 87 N HA -0.031 4.709 4.740 -0.000 0.000 0.246 87 N C 0.427 175.933 175.510 -0.006 0.000 1.260 87 N CA 0.333 53.361 53.050 -0.036 0.000 0.897 87 N CB 0.794 39.231 38.487 -0.084 0.000 1.110 87 N HN 0.039 nan 8.380 nan 0.000 0.439 88 A N 0.582 123.430 122.820 0.045 0.000 2.072 88 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 88 A C 0.123 177.805 177.584 0.163 0.000 1.156 88 A CA 0.718 52.808 52.037 0.089 0.000 0.701 88 A CB -0.132 18.923 19.000 0.091 0.000 0.816 88 A HN 0.547 nan 8.150 nan 0.000 0.458 89 F N -0.212 119.716 119.950 -0.038 0.000 2.588 89 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 89 F C -1.655 174.109 175.800 -0.061 0.000 1.134 89 F CA -1.227 56.741 58.000 -0.052 0.000 0.961 89 F CB 1.429 40.385 39.000 -0.073 0.000 1.239 89 F HN -0.080 nan 8.300 nan 0.000 0.448 90 N N 3.255 121.396 118.700 -0.931 0.000 2.314 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.294 90 N C -0.047 174.900 175.510 -0.938 0.000 1.029 90 N CA -0.308 52.352 53.050 -0.651 0.000 0.845 90 N CB 2.245 40.453 38.487 -0.466 0.000 1.321 90 N HN 0.592 nan 8.380 nan 0.000 0.481 91 S N 0.936 116.422 115.700 -0.357 0.000 2.481 91 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 91 S C 0.278 174.956 174.600 0.130 0.000 0.996 91 S CA 0.551 58.625 58.200 -0.211 0.000 0.942 91 S CB -0.060 62.955 63.200 -0.309 0.000 0.768 91 S HN 0.530 nan 8.310 nan 0.000 0.520 92 F N 0.697 120.802 119.950 0.259 0.000 2.480 92 F HA 0.680 5.207 4.527 -0.000 0.000 0.329 92 F C 0.227 176.169 175.800 0.237 0.000 1.091 92 F CA -0.415 57.817 58.000 0.387 0.000 0.972 92 F CB 1.368 40.659 39.000 0.486 0.000 1.150 92 F HN -0.009 nan 8.300 nan 0.000 0.467 93 G N 4.444 112.801 108.800 -0.738 0.000 2.684 93 G HA2 0.630 4.589 3.960 -0.000 0.000 0.290 93 G HA3 0.630 4.589 3.960 -0.000 0.000 0.290 93 G C -1.982 172.427 174.900 -0.818 0.000 1.425 93 G CA -1.132 43.625 45.100 -0.572 0.000 0.822 93 G HN 0.664 nan 8.290 nan 0.000 0.482 94 R N -0.379 119.824 120.500 -0.495 0.000 2.686 94 R HA 0.797 5.137 4.340 -0.000 0.000 0.283 94 R C -1.247 174.572 176.300 -0.802 0.000 0.978 94 R CA -0.734 55.088 56.100 -0.464 0.000 0.897 94 R CB 2.433 32.751 30.300 0.030 0.000 1.192 94 R HN 0.591 nan 8.270 nan 0.000 0.457 95 T N -0.086 113.961 114.554 -0.845 0.000 2.792 95 T HA 0.796 5.146 4.350 -0.000 0.000 0.303 95 T C -1.778 172.700 174.700 -0.370 0.000 1.310 95 T CA -0.379 61.173 62.100 -0.914 0.000 1.007 95 T CB 1.948 70.458 68.868 -0.596 0.000 1.335 95 T HN 0.742 nan 8.240 nan 0.000 0.504 96 A N 1.086 123.915 122.820 0.013 0.000 2.609 96 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 96 A C -0.240 177.516 177.584 0.288 0.000 1.096 96 A CA -0.487 51.730 52.037 0.300 0.000 0.684 96 A CB 1.219 20.621 19.000 0.669 0.000 1.282 96 A HN 1.103 nan 8.150 nan 0.000 0.412 97 T N -0.351 114.369 114.554 0.277 0.000 2.845 97 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 97 T C 0.446 175.171 174.700 0.041 0.000 0.980 97 T CA 0.276 62.504 62.100 0.213 0.000 1.071 97 T CB 0.643 69.651 68.868 0.235 0.000 0.941 97 T HN 1.517 nan 8.240 nan 0.000 0.487 98 T N 1.288 115.847 114.554 0.009 0.000 2.928 98 T HA 0.160 4.510 4.350 -0.000 0.000 0.305 98 T C 0.683 175.376 174.700 -0.012 0.000 1.035 98 T CA -0.625 61.417 62.100 -0.095 0.000 1.145 98 T CB -0.129 68.728 68.868 -0.018 0.000 0.963 98 T HN 0.428 nan 8.240 nan 0.000 0.545 99 F N 1.587 121.555 119.950 0.030 0.000 2.408 99 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 99 F C 2.015 177.829 175.800 0.024 0.000 1.090 99 F CA 0.442 58.454 58.000 0.021 0.000 1.427 99 F CB -0.685 38.315 39.000 -0.001 0.000 1.070 99 F HN 0.737 nan 8.300 nan 0.000 0.549 100 D N 0.146 120.642 120.400 0.161 0.000 2.435 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.257 100 D C 2.176 178.519 176.300 0.072 0.000 1.290 100 D CA 0.849 54.910 54.000 0.103 0.000 0.994 100 D CB -0.967 39.878 40.800 0.076 0.000 1.014 100 D HN 0.093 nan 8.370 nan 0.000 0.378 101 A N 0.097 122.945 122.820 0.048 0.000 2.015 101 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 101 A C 1.940 179.535 177.584 0.019 0.000 1.163 101 A CA 1.978 54.032 52.037 0.029 0.000 0.646 101 A CB -1.122 17.886 19.000 0.014 0.000 0.806 101 A HN 0.927 nan 8.150 nan 0.000 0.448 102 G N -0.712 108.108 108.800 0.034 0.000 2.225 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 102 G C -0.158 174.745 174.900 0.005 0.000 1.060 102 G CA 0.570 45.693 45.100 0.038 0.000 0.833 102 G HN 0.800 nan 8.290 nan 0.000 0.498 103 E N -0.096 120.100 120.200 -0.006 0.000 2.212 103 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 103 E C 0.590 177.187 176.600 -0.006 0.000 0.902 103 E CA -1.437 54.909 56.400 -0.090 0.000 0.779 103 E CB 1.184 30.806 29.700 -0.129 0.000 1.172 103 E HN 0.431 nan 8.360 nan 0.000 0.409 104 W N 2.584 123.878 121.300 -0.010 0.000 2.578 104 W HA 0.660 5.320 4.660 -0.000 0.000 0.346 104 W C -0.981 175.507 176.519 -0.051 0.000 1.075 104 W CA -0.904 56.422 57.345 -0.031 0.000 1.233 104 W CB 0.888 30.319 29.460 -0.048 0.000 1.358 104 W HN 0.541 nan 8.180 nan 0.000 0.574 105 T N -0.005 114.714 114.554 0.275 0.000 2.903 105 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 105 T C -1.742 173.006 174.700 0.080 0.000 1.093 105 T CA -0.808 61.350 62.100 0.097 0.000 1.002 105 T CB 2.353 71.187 68.868 -0.056 0.000 1.127 105 T HN 0.541 nan 8.240 nan 0.000 0.488 106 L N 1.577 122.771 121.223 -0.048 0.000 2.455 106 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 106 L C -1.257 175.458 176.870 -0.258 0.000 0.968 106 L CA -0.514 54.273 54.840 -0.088 0.000 0.827 106 L CB 2.096 44.187 42.059 0.053 0.000 1.317 106 L HN 0.857 nan 8.230 nan 0.000 0.407 107 H N 3.097 122.195 119.070 0.046 0.000 2.551 107 H HA 0.566 5.122 4.556 -0.000 0.000 0.321 107 H C -0.572 174.800 175.328 0.073 0.000 1.028 107 H CA -0.292 55.803 56.048 0.080 0.000 1.215 107 H CB 1.909 31.723 29.762 0.086 0.000 1.414 107 H HN 0.636 nan 8.280 nan 0.000 0.480 108 T N 1.615 116.257 114.554 0.147 0.000 2.612 108 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 108 T C -1.135 173.564 174.700 -0.002 0.000 1.148 108 T CA -0.386 61.785 62.100 0.119 0.000 1.077 108 T CB 1.140 70.084 68.868 0.126 0.000 1.591 108 T HN 0.383 nan 8.240 nan 0.000 0.479 109 V N 0.280 120.169 119.914 -0.042 0.000 2.914 109 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 109 V C -0.403 175.576 176.094 -0.191 0.000 1.084 109 V CA -1.038 61.128 62.300 -0.224 0.000 0.963 109 V CB 1.636 33.200 31.823 -0.432 0.000 1.025 109 V HN 0.967 nan 8.190 nan 0.000 0.432 110 K N 4.281 124.532 120.400 -0.249 0.000 2.416 110 K HA 0.353 4.673 4.320 -0.000 0.000 0.283 110 K C -2.301 174.089 176.600 -0.351 0.000 1.037 110 K CA -1.401 54.657 56.287 -0.382 0.000 0.995 110 K CB 0.736 32.929 32.500 -0.511 0.000 0.938 110 K HN 0.705 nan 8.250 nan 0.000 0.475 111 P HA 0.067 nan 4.420 nan 0.000 0.275 111 P C -0.211 176.908 177.300 -0.301 0.000 1.228 111 P CA -0.344 62.563 63.100 -0.321 0.000 0.786 111 P CB 1.040 32.564 31.700 -0.294 0.000 0.927 112 G N 1.558 110.166 108.800 -0.319 0.000 2.599 112 G HA2 0.359 4.319 3.960 -0.000 0.000 0.264 112 G HA3 0.359 4.319 3.960 -0.000 0.000 0.264 112 G C -0.366 174.406 174.900 -0.213 0.000 1.200 112 G CA -0.567 44.386 45.100 -0.244 0.000 0.896 112 G HN 0.362 nan 8.290 nan 0.000 0.536 113 V N 0.012 119.845 119.914 -0.135 0.000 2.686 113 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 113 V C 0.624 176.676 176.094 -0.070 0.000 1.055 113 V CA -0.170 62.087 62.300 -0.072 0.000 1.050 113 V CB 0.952 32.757 31.823 -0.031 0.000 0.984 113 V HN 0.781 nan 8.190 nan 0.000 0.482 114 V N 1.740 121.646 119.914 -0.013 0.000 2.925 114 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 114 V C -0.561 175.572 176.094 0.064 0.000 1.104 114 V CA -1.083 61.231 62.300 0.023 0.000 0.954 114 V CB 2.225 34.078 31.823 0.051 0.000 1.022 114 V HN 0.697 nan 8.190 nan 0.000 0.427 115 N N 3.397 122.128 118.700 0.051 0.000 2.524 115 N HA 0.373 5.113 4.740 -0.000 0.000 0.283 115 N C -0.093 175.444 175.510 0.045 0.000 1.142 115 N CA -0.287 52.788 53.050 0.041 0.000 0.984 115 N CB 1.177 39.679 38.487 0.026 0.000 1.155 115 N HN 1.051 nan 8.380 nan 0.000 0.467 116 N N -0.033 118.682 118.700 0.026 0.000 2.322 116 N HA 0.141 4.881 4.740 -0.000 0.000 0.270 116 N C 0.746 176.260 175.510 0.006 0.000 1.286 116 N CA -0.244 52.810 53.050 0.007 0.000 0.948 116 N CB -0.085 38.394 38.487 -0.013 0.000 1.164 116 N HN 0.412 nan 8.380 nan 0.000 0.551 117 A N -0.692 122.125 122.820 -0.005 0.000 1.972 117 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 117 A C 1.920 179.505 177.584 0.001 0.000 1.169 117 A CA 1.903 53.938 52.037 -0.002 0.000 0.635 117 A CB -1.260 17.735 19.000 -0.009 0.000 0.810 117 A HN 0.885 nan 8.150 nan 0.000 0.446 118 A N -1.733 121.086 122.820 -0.001 0.000 2.278 118 A HA 0.428 4.748 4.320 -0.000 0.000 0.212 118 A C 1.708 179.294 177.584 0.003 0.000 1.213 118 A CA 1.070 53.108 52.037 0.001 0.000 0.840 118 A CB -1.058 17.941 19.000 -0.001 0.000 0.866 118 A HN 1.845 nan 8.150 nan 0.000 0.489 119 G N -1.479 107.325 108.800 0.006 0.000 2.159 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 119 G C 0.185 175.090 174.900 0.009 0.000 0.977 119 G CA 0.228 45.333 45.100 0.008 0.000 0.652 119 G HN 0.851 nan 8.290 nan 0.000 0.531 120 V N 1.975 121.894 119.914 0.008 0.000 2.498 120 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 120 V C -1.527 174.577 176.094 0.018 0.000 1.048 120 V CA -1.624 60.681 62.300 0.010 0.000 0.967 120 V CB 1.449 33.275 31.823 0.005 0.000 0.988 120 V HN 0.146 nan 8.190 nan 0.000 0.473 121 P HA 0.306 nan 4.420 nan 0.000 0.275 121 P C -0.600 176.731 177.300 0.051 0.000 1.227 121 P CA -0.169 62.952 63.100 0.034 0.000 0.781 121 P CB 0.548 32.263 31.700 0.025 0.000 0.906 122 M N 1.721 121.371 119.600 0.084 0.000 2.423 122 M HA 0.548 5.028 4.480 -0.000 0.000 0.335 122 M C 0.526 176.945 176.300 0.199 0.000 1.177 122 M CA -0.909 54.468 55.300 0.129 0.000 1.038 122 M CB 1.817 34.497 32.600 0.133 0.000 1.641 122 M HN 0.305 nan 8.290 nan 0.000 0.455 123 A N 2.840 125.831 122.820 0.285 0.000 2.425 123 A HA 0.455 4.774 4.320 -0.000 0.000 0.242 123 A C -2.430 175.367 177.584 0.354 0.000 1.077 123 A CA -1.180 51.049 52.037 0.320 0.000 0.781 123 A CB -0.765 18.476 19.000 0.402 0.000 1.020 123 A HN 0.445 nan 8.150 nan 0.000 0.494 124 P HA 0.085 nan 4.420 nan 0.000 0.261 124 P C -0.571 176.798 177.300 0.116 0.000 1.173 124 P CA 1.102 64.263 63.100 0.102 0.000 0.760 124 P CB 0.160 31.892 31.700 0.054 0.000 0.783 125 H N 1.865 120.845 119.070 -0.150 0.000 3.017 125 H HA 0.545 5.101 4.556 -0.000 0.000 0.346 125 H C -1.372 173.804 175.328 -0.254 0.000 1.286 125 H CA -1.041 54.750 56.048 -0.429 0.000 1.120 125 H CB 0.870 30.125 29.762 -0.845 0.000 1.860 125 H HN 0.160 nan 8.280 nan 0.000 0.542 126 I N 2.054 122.475 120.570 -0.249 0.000 2.433 126 I HA 0.181 4.350 4.170 -0.000 0.000 0.292 126 I C -0.374 175.728 176.117 -0.025 0.000 1.001 126 I CA -0.845 60.365 61.300 -0.150 0.000 1.119 126 I CB 1.719 39.614 38.000 -0.175 0.000 1.289 126 I HN 0.400 nan 8.210 nan 0.000 0.438 127 N N 7.589 126.361 118.700 0.120 0.000 2.472 127 N HA 0.517 5.257 4.740 -0.000 0.000 0.277 127 N C -0.779 174.849 175.510 0.196 0.000 1.081 127 N CA -0.161 53.028 53.050 0.230 0.000 0.973 127 N CB 2.136 40.834 38.487 0.352 0.000 1.105 127 N HN 0.411 nan 8.380 nan 0.000 0.470 128 I N 0.787 121.485 120.570 0.213 0.000 2.545 128 I HA 0.252 4.421 4.170 -0.000 0.000 0.292 128 I C -0.207 176.053 176.117 0.237 0.000 1.040 128 I CA -0.614 60.778 61.300 0.152 0.000 1.068 128 I CB 2.039 40.102 38.000 0.106 0.000 1.251 128 I HN 0.221 nan 8.210 nan 0.000 0.424 129 S N 5.659 121.447 115.700 0.147 0.000 2.605 129 S HA 0.548 5.018 4.470 -0.000 0.000 0.308 129 S C -0.869 173.673 174.600 -0.096 0.000 1.113 129 S CA -0.439 57.798 58.200 0.061 0.000 1.049 129 S CB 1.786 65.105 63.200 0.199 0.000 1.001 129 S HN 0.407 nan 8.310 nan 0.000 0.480 130 L N 4.503 125.571 121.223 -0.259 0.000 2.313 130 L HA 0.767 5.107 4.340 -0.000 0.000 0.283 130 L C -1.813 174.840 176.870 -0.361 0.000 1.013 130 L CA -0.171 54.552 54.840 -0.195 0.000 0.816 130 L CB 0.221 42.214 42.059 -0.110 0.000 1.236 130 L HN 0.495 nan 8.230 nan 0.000 0.419 131 F N 4.357 124.349 119.950 0.070 0.000 2.546 131 F HA 0.940 5.467 4.527 -0.001 0.000 0.320 131 F C 0.320 176.184 175.800 0.106 0.000 1.076 131 F CA -0.076 57.994 58.000 0.116 0.000 0.928 131 F CB 2.026 41.159 39.000 0.223 0.000 1.189 131 F HN 0.768 nan 8.300 nan 0.000 0.465 132 A N 1.743 124.697 122.820 0.224 0.000 2.489 132 A HA 0.539 4.858 4.320 -0.000 0.000 0.293 132 A C -1.296 176.329 177.584 0.067 0.000 1.004 132 A CA -1.081 51.039 52.037 0.138 0.000 0.626 132 A CB 1.089 20.159 19.000 0.117 0.000 1.345 132 A HN 0.792 nan 8.150 nan 0.000 0.447 133 R N 0.229 120.750 120.500 0.036 0.000 2.489 133 R HA 0.412 4.752 4.340 -0.000 0.000 0.287 133 R C 1.118 177.417 176.300 -0.002 0.000 1.053 133 R CA 1.686 57.780 56.100 -0.009 0.000 1.036 133 R CB 0.069 30.344 30.300 -0.041 0.000 0.966 133 R HN 2.488 nan 8.270 nan 0.000 0.432 134 G N 3.914 112.706 108.800 -0.012 0.000 2.217 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 134 G C 0.159 175.043 174.900 -0.026 0.000 0.990 134 G CA 0.168 45.260 45.100 -0.015 0.000 0.627 134 G HN 0.584 nan 8.290 nan 0.000 0.522 135 I N 1.993 122.548 120.570 -0.025 0.000 2.307 135 I HA 0.253 4.422 4.170 -0.000 0.000 0.287 135 I C 1.018 177.116 176.117 -0.032 0.000 1.054 135 I CA -0.949 60.319 61.300 -0.053 0.000 1.218 135 I CB 1.100 39.055 38.000 -0.075 0.000 1.398 135 I HN -0.065 nan 8.210 nan 0.000 0.475 136 N N 5.182 123.853 118.700 -0.049 0.000 2.142 136 N HA 0.030 4.769 4.740 -0.000 0.000 0.186 136 N C 0.330 175.827 175.510 -0.021 0.000 1.023 136 N CA 1.330 54.361 53.050 -0.030 0.000 0.852 136 N CB 0.540 39.004 38.487 -0.039 0.000 0.998 136 N HN 0.535 nan 8.380 nan 0.000 0.424 137 I N 1.637 122.159 120.570 -0.080 0.000 2.534 137 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 137 I C -0.310 175.634 176.117 -0.288 0.000 1.077 137 I CA -0.897 60.329 61.300 -0.124 0.000 1.051 137 I CB 1.296 39.197 38.000 -0.164 0.000 1.234 137 I HN 0.168 nan 8.210 nan 0.000 0.425 138 H N 6.738 125.583 119.070 -0.375 0.000 2.998 138 H HA 0.148 4.704 4.556 -0.000 0.000 0.353 138 H C -1.378 173.535 175.328 -0.692 0.000 1.099 138 H CA -0.081 55.529 56.048 -0.730 0.000 1.393 138 H CB 0.397 29.243 29.762 -1.527 0.000 1.343 138 H HN 0.481 nan 8.280 nan 0.000 0.609 139 L N 2.828 123.652 121.223 -0.666 0.000 2.317 139 L HA 0.263 4.603 4.340 -0.000 0.000 0.281 139 L C 0.266 176.918 176.870 -0.363 0.000 1.024 139 L CA -0.732 53.732 54.840 -0.628 0.000 0.810 139 L CB 1.187 42.687 42.059 -0.932 0.000 1.240 139 L HN 0.565 nan 8.230 nan 0.000 0.427 140 H N 1.260 120.340 119.070 0.016 0.000 2.458 140 H HA 0.541 5.097 4.556 -0.000 0.000 0.330 140 H C -0.407 175.216 175.328 0.490 0.000 1.111 140 H CA -0.201 56.007 56.048 0.266 0.000 1.245 140 H CB 2.283 32.223 29.762 0.297 0.000 1.456 140 H HN 0.534 nan 8.280 nan 0.000 0.488 141 T N 1.980 116.909 114.554 0.625 0.000 2.731 141 T HA 0.524 4.874 4.350 -0.000 0.000 0.300 141 T C -0.982 174.015 174.700 0.494 0.000 1.283 141 T CA -0.771 61.639 62.100 0.517 0.000 1.005 141 T CB 1.857 70.936 68.868 0.351 0.000 1.420 141 T HN 0.621 nan 8.240 nan 0.000 0.503 142 R N 0.920 121.669 120.500 0.415 0.000 2.686 142 R HA 0.638 4.978 4.340 -0.000 0.000 0.283 142 R C -1.326 174.881 176.300 -0.154 0.000 0.978 142 R CA -0.825 55.363 56.100 0.147 0.000 0.897 142 R CB 2.140 32.519 30.300 0.131 0.000 1.192 142 R HN 0.521 nan 8.270 nan 0.000 0.457 143 L N 3.108 124.020 121.223 -0.519 0.000 2.305 143 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 143 L C -1.492 174.881 176.870 -0.829 0.000 1.013 143 L CA -0.551 53.704 54.840 -0.976 0.000 0.819 143 L CB 0.625 41.938 42.059 -1.243 0.000 1.227 143 L HN 0.589 nan 8.230 nan 0.000 0.417 144 Y N 3.534 123.489 120.300 -0.575 0.000 2.567 144 Y HA 0.544 5.093 4.550 -0.000 0.000 0.333 144 Y C -0.627 174.898 175.900 -0.625 0.000 1.106 144 Y CA -0.360 57.478 58.100 -0.437 0.000 1.157 144 Y CB 1.836 40.226 38.460 -0.117 0.000 1.277 144 Y HN 0.374 nan 8.280 nan 0.000 0.490 145 F N 0.858 120.837 119.950 0.048 0.000 2.458 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.336 145 F C 0.957 176.823 175.800 0.110 0.000 1.114 145 F CA -1.192 56.782 58.000 -0.043 0.000 0.987 145 F CB 1.049 39.882 39.000 -0.279 0.000 1.130 145 F HN 0.560 nan 8.300 nan 0.000 0.458 146 D N 0.218 120.822 120.400 0.341 0.000 2.263 146 D HA -0.211 4.428 4.640 -0.000 0.000 0.208 146 D C 0.896 177.332 176.300 0.227 0.000 0.971 146 D CA 1.225 55.372 54.000 0.246 0.000 0.867 146 D CB -0.563 40.362 40.800 0.209 0.000 0.929 146 D HN 0.573 nan 8.370 nan 0.000 0.492 147 D N -0.182 120.395 120.400 0.295 0.000 2.325 147 D HA -0.049 4.591 4.640 -0.000 0.000 0.234 147 D C 0.249 176.636 176.300 0.145 0.000 1.122 147 D CA 0.039 54.157 54.000 0.197 0.000 0.850 147 D CB -0.220 40.698 40.800 0.196 0.000 0.921 147 D HN 0.147 nan 8.370 nan 0.000 0.513 148 E N 0.032 120.329 120.200 0.163 0.000 3.157 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.203 148 E C 1.086 177.747 176.600 0.102 0.000 0.982 148 E CA -0.273 56.203 56.400 0.125 0.000 1.217 148 E CB 0.921 30.721 29.700 0.167 0.000 1.123 148 E HN 0.261 nan 8.360 nan 0.000 0.457 149 A N 0.787 123.656 122.820 0.082 0.000 1.884 149 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 149 A C 2.133 179.737 177.584 0.034 0.000 1.197 149 A CA 1.763 53.832 52.037 0.052 0.000 0.637 149 A CB -0.284 18.743 19.000 0.045 0.000 0.827 149 A HN 0.271 nan 8.150 nan 0.000 0.450 150 Q N -0.993 118.827 119.800 0.034 0.000 2.045 150 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 150 Q C 2.463 178.477 176.000 0.023 0.000 0.991 150 Q CA 1.932 57.749 55.803 0.023 0.000 0.851 150 Q CB -0.409 28.340 28.738 0.020 0.000 0.911 150 Q HN 0.715 nan 8.270 nan 0.000 0.418 151 A N 0.923 123.766 122.820 0.038 0.000 1.873 151 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 151 A C 1.749 179.356 177.584 0.039 0.000 1.186 151 A CA 1.595 53.660 52.037 0.048 0.000 0.616 151 A CB -0.592 18.454 19.000 0.077 0.000 0.823 151 A HN 0.318 nan 8.150 nan 0.000 0.442 152 N N 0.742 119.463 118.700 0.035 0.000 2.094 152 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 152 N C 1.755 177.218 175.510 -0.078 0.000 1.023 152 N CA 1.675 54.698 53.050 -0.046 0.000 0.857 152 N CB -0.597 37.861 38.487 -0.047 0.000 1.013 152 N HN 0.482 nan 8.380 nan 0.000 0.426 153 A N 0.536 123.336 122.820 -0.035 0.000 2.019 153 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 153 A C 1.883 179.448 177.584 -0.031 0.000 1.164 153 A CA 1.294 53.311 52.037 -0.034 0.000 0.644 153 A CB -0.156 18.835 19.000 -0.015 0.000 0.805 153 A HN 0.255 nan 8.150 nan 0.000 0.449 154 K N -1.518 118.871 120.400 -0.020 0.000 2.358 154 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 154 K C 0.124 176.717 176.600 -0.012 0.000 1.025 154 K CA -0.294 55.986 56.287 -0.012 0.000 1.104 154 K CB 0.037 32.538 32.500 0.001 0.000 0.855 154 K HN 0.397 nan 8.250 nan 0.000 0.531 155 C N 3.646 122.930 119.300 -0.026 0.000 2.592 155 C HA 0.062 4.522 4.460 -0.000 0.000 0.408 155 C C -0.887 174.085 174.990 -0.030 0.000 1.436 155 C CA -1.712 57.296 59.018 -0.017 0.000 1.595 155 C CB 0.425 28.141 27.740 -0.041 0.000 2.487 155 C HN 0.347 nan 8.230 nan 0.000 0.610 156 P HA -0.085 nan 4.420 nan 0.000 0.220 156 P C 1.431 178.710 177.300 -0.035 0.000 1.148 156 P CA 1.341 64.428 63.100 -0.022 0.000 0.803 156 P CB 0.072 31.761 31.700 -0.018 0.000 0.782 157 V N -0.352 119.532 119.914 -0.049 0.000 2.379 157 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 157 V C 2.537 178.621 176.094 -0.017 0.000 1.035 157 V CA 1.005 63.261 62.300 -0.074 0.000 1.035 157 V CB -1.117 30.605 31.823 -0.168 0.000 0.673 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.804 121.991 121.223 -0.059 0.000 2.046 158 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 158 L C 2.087 178.932 176.870 -0.041 0.000 1.077 158 L CA 1.797 56.574 54.840 -0.105 0.000 0.747 158 L CB -1.214 40.631 42.059 -0.355 0.000 0.896 158 L HN 0.377 nan 8.230 nan 0.000 0.432 159 N N -0.707 117.968 118.700 -0.042 0.000 2.573 159 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 159 N C 1.667 177.181 175.510 0.005 0.000 1.107 159 N CA 0.553 53.591 53.050 -0.020 0.000 0.918 159 N CB 0.089 38.561 38.487 -0.024 0.000 0.966 159 N HN 0.400 nan 8.380 nan 0.000 0.448 160 L N 0.721 121.961 121.223 0.027 0.000 2.418 160 L HA 0.139 4.479 4.340 -0.000 0.000 0.218 160 L C 0.544 177.456 176.870 0.070 0.000 1.125 160 L CA 0.251 55.121 54.840 0.049 0.000 0.835 160 L CB 0.075 42.169 42.059 0.057 0.000 0.953 160 L HN 0.021 nan 8.230 nan 0.000 0.454 161 I N 0.021 120.635 120.570 0.074 0.000 2.363 161 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 161 I C 1.362 177.493 176.117 0.023 0.000 1.075 161 I CA 0.017 61.352 61.300 0.059 0.000 1.333 161 I CB 0.820 38.852 38.000 0.053 0.000 1.415 161 I HN 0.147 nan 8.210 nan 0.000 0.502 162 E N 3.910 124.123 120.200 0.022 0.000 2.086 162 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 162 E C 0.372 176.973 176.600 0.001 0.000 1.012 162 E CA 1.278 57.685 56.400 0.011 0.000 0.812 162 E CB 0.214 29.921 29.700 0.012 0.000 0.743 162 E HN 0.561 nan 8.360 nan 0.000 0.453 163 Q N -0.177 119.621 119.800 -0.004 0.000 2.360 163 Q HA 0.129 4.469 4.340 -0.000 0.000 0.254 163 Q C -1.957 174.034 176.000 -0.015 0.000 0.975 163 Q CA -1.877 53.920 55.803 -0.010 0.000 0.912 163 Q CB 1.279 30.009 28.738 -0.013 0.000 1.212 163 Q HN 0.041 nan 8.270 nan 0.000 0.452 164 P HA -0.219 nan 4.420 nan 0.000 0.217 164 P C 0.720 178.006 177.300 -0.022 0.000 1.148 164 P CA 1.465 64.554 63.100 -0.019 0.000 0.834 164 P CB 0.516 32.206 31.700 -0.016 0.000 0.783 165 Q N -0.982 118.805 119.800 -0.021 0.000 2.170 165 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 165 Q C 2.156 178.138 176.000 -0.030 0.000 0.976 165 Q CA 1.253 57.042 55.803 -0.023 0.000 0.858 165 Q CB -0.607 28.117 28.738 -0.023 0.000 0.907 165 Q HN 0.296 nan 8.270 nan 0.000 0.433 166 R N 0.178 120.657 120.500 -0.034 0.000 2.148 166 R HA 0.053 4.392 4.340 -0.000 0.000 0.223 166 R C 2.072 178.343 176.300 -0.049 0.000 1.088 166 R CA 0.743 56.814 56.100 -0.049 0.000 0.985 166 R CB -0.046 30.222 30.300 -0.054 0.000 0.880 166 R HN 0.242 nan 8.270 nan 0.000 0.451 167 R N 0.900 121.378 120.500 -0.036 0.000 2.120 167 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 167 R C 1.812 178.097 176.300 -0.024 0.000 1.123 167 R CA 1.196 57.274 56.100 -0.038 0.000 0.975 167 R CB -0.124 30.143 30.300 -0.055 0.000 0.866 167 R HN 0.375 nan 8.270 nan 0.000 0.446 168 E N 0.188 120.378 120.200 -0.016 0.000 2.265 168 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 168 E C 1.824 178.442 176.600 0.031 0.000 0.996 168 E CA 1.550 57.955 56.400 0.008 0.000 0.832 168 E CB -0.135 29.565 29.700 0.000 0.000 0.756 168 E HN 0.459 nan 8.360 nan 0.000 0.491 169 T N -0.795 113.762 114.554 0.006 0.000 3.007 169 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 169 T C 1.683 176.456 174.700 0.120 0.000 1.107 169 T CA 0.606 62.705 62.100 -0.003 0.000 1.118 169 T CB -0.125 68.688 68.868 -0.092 0.000 0.889 169 T HN 0.114 nan 8.240 nan 0.000 0.506 170 L N 0.008 121.341 121.223 0.184 0.000 2.607 170 L HA 0.463 4.803 4.340 -0.000 0.000 0.228 170 L C 0.250 177.316 176.870 0.327 0.000 1.123 170 L CA -0.165 54.890 54.840 0.359 0.000 0.890 170 L CB -0.065 42.175 42.059 0.303 0.000 1.103 170 L HN 0.256 nan 8.230 nan 0.000 0.468 171 I N 0.955 121.672 120.570 0.245 0.000 2.304 171 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 171 I C 0.654 176.912 176.117 0.236 0.000 1.018 171 I CA -0.260 61.150 61.300 0.183 0.000 1.260 171 I CB 1.326 39.398 38.000 0.120 0.000 1.390 171 I HN -0.042 nan 8.210 nan 0.000 0.475 172 A N 5.298 128.219 122.820 0.169 0.000 2.401 172 A HA 0.636 4.956 4.320 -0.000 0.000 0.259 172 A C 0.348 178.124 177.584 0.321 0.000 1.103 172 A CA -0.528 51.664 52.037 0.258 0.000 0.789 172 A CB 0.258 19.287 19.000 0.049 0.000 1.035 172 A HN 0.719 nan 8.150 nan 0.000 0.491 173 K N 2.730 123.305 120.400 0.292 0.000 2.262 173 K HA 0.422 4.742 4.320 -0.000 0.000 0.282 173 K C 0.200 176.924 176.600 0.206 0.000 1.066 173 K CA -0.531 55.892 56.287 0.228 0.000 0.901 173 K CB 0.366 32.943 32.500 0.129 0.000 1.089 173 K HN 0.904 nan 8.250 nan 0.000 0.476 174 R N 1.477 122.062 120.500 0.141 0.000 2.537 174 R HA 0.371 4.711 4.340 -0.000 0.000 0.280 174 R C 0.057 176.263 176.300 -0.157 0.000 1.058 174 R CA 0.556 56.510 56.100 -0.244 0.000 1.057 174 R CB -0.258 29.872 30.300 -0.283 0.000 0.973 174 R HN 0.988 nan 8.270 nan 0.000 0.438 175 C N 0.684 119.856 119.300 -0.212 0.000 3.275 175 C HA 0.700 5.159 4.460 -0.000 0.000 0.373 175 C C -0.899 174.013 174.990 -0.130 0.000 1.934 175 C CA -0.998 57.949 59.018 -0.118 0.000 1.228 175 C CB 1.449 29.152 27.740 -0.061 0.000 2.317 175 C HN 0.885 nan 8.230 nan 0.000 0.437 176 E N -0.359 119.795 120.200 -0.077 0.000 2.308 176 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 176 E C -1.927 174.652 176.600 -0.034 0.000 0.890 176 E CA -0.387 55.978 56.400 -0.058 0.000 0.754 176 E CB 2.268 31.939 29.700 -0.048 0.000 1.207 176 E HN 0.634 nan 8.360 nan 0.000 0.426 177 V N 4.552 124.453 119.914 -0.022 0.000 2.483 177 V HA 0.232 4.352 4.120 -0.000 0.000 0.297 177 V C -0.485 175.612 176.094 0.006 0.000 1.027 177 V CA -0.676 61.619 62.300 -0.007 0.000 0.855 177 V CB 1.727 33.546 31.823 -0.006 0.000 0.995 177 V HN 0.951 nan 8.190 nan 0.000 0.424 178 D N 4.263 124.667 120.400 0.006 0.000 2.708 178 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 178 D C 1.287 177.592 176.300 0.008 0.000 1.146 178 D CA 1.385 55.392 54.000 0.011 0.000 0.662 178 D CB -0.665 40.147 40.800 0.020 0.000 1.059 178 D HN 1.447 nan 8.370 nan 0.000 0.428 179 G N 0.365 109.165 108.800 -0.000 0.000 2.179 179 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 179 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 179 G C 0.232 175.130 174.900 -0.002 0.000 1.010 179 G CA 1.050 46.147 45.100 -0.004 0.000 0.736 179 G HN 0.594 nan 8.290 nan 0.000 0.513 180 K N 0.260 120.660 120.400 0.001 0.000 2.259 180 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 180 K C 0.092 176.686 176.600 -0.011 0.000 0.942 180 K CA -0.499 55.794 56.287 0.010 0.000 0.816 180 K CB 1.029 33.552 32.500 0.038 0.000 1.155 180 K HN 0.009 nan 8.250 nan 0.000 0.428 181 T N 2.101 116.646 114.554 -0.015 0.000 2.817 181 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 181 T C -0.349 174.321 174.700 -0.050 0.000 0.958 181 T CA -0.115 61.944 62.100 -0.070 0.000 1.157 181 T CB 0.746 69.577 68.868 -0.062 0.000 0.898 181 T HN 0.614 nan 8.240 nan 0.000 0.536 182 A N 3.379 126.120 122.820 -0.132 0.000 2.527 182 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 182 A C -1.811 175.669 177.584 -0.173 0.000 1.117 182 A CA -0.868 51.139 52.037 -0.049 0.000 0.723 182 A CB 1.402 20.388 19.000 -0.023 0.000 1.313 182 A HN 0.744 nan 8.150 nan 0.000 0.411 183 Y N -0.436 119.913 120.300 0.081 0.000 2.433 183 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 183 Y C 0.086 176.027 175.900 0.069 0.000 1.026 183 Y CA -0.446 57.726 58.100 0.120 0.000 1.037 183 Y CB 2.118 40.712 38.460 0.224 0.000 1.245 183 Y HN 0.790 nan 8.280 nan 0.000 0.443 184 R N 3.163 123.796 120.500 0.221 0.000 2.338 184 R HA 0.569 4.908 4.340 -0.000 0.000 0.317 184 R C -2.036 174.408 176.300 0.240 0.000 0.968 184 R CA -0.535 55.637 56.100 0.119 0.000 0.849 184 R CB 0.684 31.006 30.300 0.037 0.000 1.128 184 R HN 0.640 nan 8.270 nan 0.000 0.448 185 F N 4.586 124.553 119.950 0.028 0.000 2.646 185 F HA 0.347 4.873 4.527 -0.000 0.000 0.364 185 F C -1.270 174.628 175.800 0.164 0.000 1.137 185 F CA -0.997 57.075 58.000 0.121 0.000 1.085 185 F CB 0.964 40.087 39.000 0.204 0.000 1.331 185 F HN 0.514 nan 8.300 nan 0.000 0.472 186 D N 5.929 126.186 120.400 -0.239 0.000 2.210 186 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 186 D C -0.121 175.964 176.300 -0.359 0.000 1.062 186 D CA 0.206 54.119 54.000 -0.146 0.000 0.891 186 D CB 2.146 42.969 40.800 0.038 0.000 1.186 186 D HN 0.399 nan 8.370 nan 0.000 0.432 187 I N 2.233 122.728 120.570 -0.125 0.000 2.378 187 I HA 0.298 4.467 4.170 -0.000 0.000 0.291 187 I C 0.234 176.421 176.117 0.117 0.000 0.992 187 I CA -0.717 60.533 61.300 -0.083 0.000 1.154 187 I CB 1.238 39.275 38.000 0.061 0.000 1.315 187 I HN -0.030 nan 8.210 nan 0.000 0.448 188 R N 6.637 127.184 120.500 0.077 0.000 2.275 188 R HA 0.427 4.767 4.340 -0.000 0.000 0.326 188 R C 0.604 177.012 176.300 0.180 0.000 0.973 188 R CA -0.494 55.685 56.100 0.131 0.000 0.854 188 R CB 1.556 31.873 30.300 0.028 0.000 1.156 188 R HN 0.674 nan 8.270 nan 0.000 0.487 189 I N 0.741 121.445 120.570 0.225 0.000 2.226 189 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 189 I C 1.132 177.371 176.117 0.204 0.000 1.100 189 I CA 1.505 62.959 61.300 0.258 0.000 1.374 189 I CB 0.072 38.134 38.000 0.102 0.000 1.057 189 I HN 0.500 nan 8.210 nan 0.000 0.413 190 Q N -0.372 119.499 119.800 0.118 0.000 2.416 190 Q HA 0.475 4.815 4.340 -0.000 0.000 0.281 190 Q C -0.252 175.769 176.000 0.034 0.000 1.067 190 Q CA 0.038 55.883 55.803 0.070 0.000 0.809 190 Q CB 2.277 31.043 28.738 0.046 0.000 1.418 190 Q HN 0.299 nan 8.270 nan 0.000 0.411 191 G N 2.065 110.874 108.800 0.015 0.000 2.499 191 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 191 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 191 G C -0.752 174.134 174.900 -0.023 0.000 1.251 191 G CA -0.065 45.029 45.100 -0.009 0.000 0.917 191 G HN 0.705 nan 8.290 nan 0.000 0.580 192 E N 1.656 121.832 120.200 -0.039 0.000 2.415 192 E HA 0.376 4.726 4.350 -0.000 0.000 0.260 192 E C 1.326 177.888 176.600 -0.063 0.000 1.016 192 E CA 1.252 57.621 56.400 -0.052 0.000 0.924 192 E CB -0.365 29.298 29.700 -0.062 0.000 0.961 192 E HN 2.265 nan 8.360 nan 0.000 0.459 193 G N 4.009 112.772 108.800 -0.061 0.000 2.176 193 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.252 193 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.252 193 G C 0.112 174.965 174.900 -0.078 0.000 1.024 193 G CA 0.503 45.560 45.100 -0.071 0.000 0.755 193 G HN 0.674 nan 8.290 nan 0.000 0.507 194 E N 0.905 121.067 120.200 -0.062 0.000 2.558 194 E HA 0.248 4.598 4.350 -0.000 0.000 0.255 194 E C 0.729 177.234 176.600 -0.159 0.000 0.968 194 E CA 0.413 56.778 56.400 -0.059 0.000 0.939 194 E CB 0.237 29.928 29.700 -0.016 0.000 0.921 194 E HN 0.262 nan 8.360 nan 0.000 0.477 195 T N 3.271 117.668 114.554 -0.263 0.000 2.930 195 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 195 T C -0.051 174.144 174.700 -0.842 0.000 1.045 195 T CA -0.656 61.133 62.100 -0.518 0.000 1.134 195 T CB 0.940 69.430 68.868 -0.630 0.000 0.961 195 T HN 0.265 nan 8.240 nan 0.000 0.545 196 V N 4.193 123.719 119.914 -0.647 0.000 2.572 196 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 196 V C -0.342 175.179 176.094 -0.955 0.000 1.039 196 V CA 0.201 62.119 62.300 -0.637 0.000 1.055 196 V CB -0.435 31.103 31.823 -0.476 0.000 0.969 196 V HN 0.625 nan 8.190 nan 0.000 0.482 197 F N 4.592 124.318 119.950 -0.374 0.000 2.520 197 F HA 0.700 5.227 4.527 -0.000 0.000 0.322 197 F C -0.218 175.408 175.800 -0.291 0.000 1.103 197 F CA -0.929 56.898 58.000 -0.288 0.000 0.926 197 F CB 1.485 40.408 39.000 -0.129 0.000 1.154 197 F HN 0.249 nan 8.300 nan 0.000 0.453 198 F N 0.613 120.756 119.950 0.321 0.000 2.497 198 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 198 F C -0.169 175.722 175.800 0.151 0.000 1.060 198 F CA -0.980 57.170 58.000 0.250 0.000 0.989 198 F CB 1.158 40.371 39.000 0.355 0.000 1.245 198 F HN 0.264 nan 8.300 nan 0.000 0.486 199 D N 0.778 121.371 120.400 0.322 0.000 2.649 199 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 199 D C -1.225 175.148 176.300 0.122 0.000 1.112 199 D CA -0.157 53.886 54.000 0.071 0.000 0.850 199 D CB 1.205 42.044 40.800 0.064 0.000 1.399 199 D HN 0.275 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.959 119.950 0.015 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 200 F CB 0.000 38.935 39.000 -0.107 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574