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 1zuq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAVVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.498 176.600 -0.170 0.000 0.988 1 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 1 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 2 H N 0.918 119.983 119.070 -0.008 0.000 2.732 2 H HA 0.281 4.837 4.556 -0.000 0.000 0.351 2 H C 0.423 175.702 175.328 -0.081 0.000 1.090 2 H CA 0.577 56.616 56.048 -0.015 0.000 1.431 2 H CB 0.881 30.585 29.762 -0.098 0.000 1.447 2 H HN 0.596 nan 8.280 nan 0.000 0.582 3 S N 1.988 117.735 115.700 0.079 0.000 2.595 3 S HA 0.353 4.823 4.470 -0.000 0.000 0.281 3 S C -0.890 173.717 174.600 0.012 0.000 1.117 3 S CA -1.178 57.024 58.200 0.003 0.000 0.873 3 S CB 1.554 64.765 63.200 0.019 0.000 1.108 3 S HN 0.464 nan 8.310 nan 0.000 0.477 4 L N 3.634 124.807 121.223 -0.083 0.000 2.500 4 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 4 L C -2.051 174.824 176.870 0.009 0.000 1.149 4 L CA -1.153 53.591 54.840 -0.160 0.000 0.897 4 L CB -0.183 41.714 42.059 -0.270 0.000 1.178 4 L HN 0.561 nan 8.230 nan 0.000 0.473 5 P HA 0.132 nan 4.420 nan 0.000 0.275 5 P C -0.954 176.462 177.300 0.193 0.000 1.228 5 P CA -0.491 62.718 63.100 0.182 0.000 0.786 5 P CB 0.781 32.646 31.700 0.275 0.000 0.927 6 D N 1.374 121.802 120.400 0.047 0.000 2.399 6 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 6 D C 0.516 176.599 176.300 -0.361 0.000 1.133 6 D CA 0.028 53.955 54.000 -0.121 0.000 0.890 6 D CB 0.408 41.129 40.800 -0.132 0.000 1.201 6 D HN 0.169 nan 8.370 nan 0.000 0.432 7 L N 3.645 124.373 121.223 -0.825 0.000 2.467 7 L HA 0.122 4.461 4.340 -0.000 0.000 0.270 7 L C -1.304 175.122 176.870 -0.739 0.000 1.205 7 L CA -0.639 53.600 54.840 -1.002 0.000 0.828 7 L CB 0.256 41.538 42.059 -1.295 0.000 1.101 7 L HN 0.347 nan 8.230 nan 0.000 0.479 8 P HA 0.038 nan 4.420 nan 0.000 0.236 8 P C -1.552 175.555 177.300 -0.321 0.000 1.177 8 P CA 0.720 63.577 63.100 -0.406 0.000 0.773 8 P CB 0.160 31.794 31.700 -0.110 0.000 0.878 9 Y N -3.773 116.425 120.300 -0.170 0.000 2.818 9 Y HA 0.529 5.079 4.550 -0.000 0.000 0.322 9 Y C -0.241 175.520 175.900 -0.230 0.000 1.323 9 Y CA -1.789 56.221 58.100 -0.149 0.000 1.090 9 Y CB -0.036 38.371 38.460 -0.088 0.000 1.328 9 Y HN -0.377 nan 8.280 nan 0.000 0.482 10 D N -0.061 120.362 120.400 0.038 0.000 2.360 10 D HA 0.011 4.651 4.640 -0.000 0.000 0.242 10 D C 0.267 176.588 176.300 0.036 0.000 1.184 10 D CA 0.113 54.063 54.000 -0.083 0.000 0.930 10 D CB 0.703 41.497 40.800 -0.011 0.000 1.161 10 D HN 0.628 nan 8.370 nan 0.000 0.447 11 Y N 0.315 120.630 120.300 0.026 0.000 2.421 11 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 11 Y C 2.323 178.272 175.900 0.082 0.000 1.136 11 Y CA 0.820 58.947 58.100 0.046 0.000 1.255 11 Y CB -0.144 38.330 38.460 0.024 0.000 0.991 11 Y HN 0.476 nan 8.280 nan 0.000 0.552 12 G N -1.651 107.273 108.800 0.208 0.000 3.393 12 G HA2 0.275 4.235 3.960 -0.000 0.000 0.255 12 G HA3 0.275 4.235 3.960 -0.000 0.000 0.255 12 G C 1.570 176.528 174.900 0.096 0.000 1.097 12 G CA 0.413 45.595 45.100 0.136 0.000 0.780 12 G HN 0.333 nan 8.290 nan 0.000 0.540 13 A N 0.375 123.260 122.820 0.107 0.000 2.121 13 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 13 A C 1.929 179.503 177.584 -0.017 0.000 1.154 13 A CA 0.570 52.632 52.037 0.042 0.000 0.679 13 A CB -0.143 18.892 19.000 0.059 0.000 0.795 13 A HN 0.377 nan 8.150 nan 0.000 0.458 14 L N -0.341 120.891 121.223 0.015 0.000 2.640 14 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 14 L C 0.077 177.002 176.870 0.092 0.000 1.123 14 L CA -0.317 54.544 54.840 0.035 0.000 0.900 14 L CB -0.217 41.869 42.059 0.044 0.000 1.146 14 L HN 0.236 nan 8.230 nan 0.000 0.484 15 E N 2.361 122.591 120.200 0.049 0.000 2.415 15 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 15 E C -1.430 175.104 176.600 -0.111 0.000 1.038 15 E CA -0.804 55.592 56.400 -0.007 0.000 0.921 15 E CB 0.854 30.554 29.700 -0.000 0.000 0.950 15 E HN 0.066 nan 8.360 nan 0.000 0.438 16 P HA 0.036 nan 4.420 nan 0.000 0.261 16 P C 0.661 177.882 177.300 -0.132 0.000 1.268 16 P CA 0.366 63.353 63.100 -0.187 0.000 0.833 16 P CB 0.341 31.930 31.700 -0.186 0.000 1.231 17 H N 1.134 120.279 119.070 0.126 0.000 2.319 17 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 17 H C 0.983 176.487 175.328 0.293 0.000 1.092 17 H CA 1.066 57.233 56.048 0.198 0.000 1.302 17 H CB -0.092 29.743 29.762 0.122 0.000 1.373 17 H HN 0.237 nan 8.280 nan 0.000 0.497 18 I N 2.629 123.386 120.570 0.312 0.000 2.476 18 I HA 0.048 4.218 4.170 -0.000 0.000 0.281 18 I C -0.378 175.853 176.117 0.190 0.000 1.040 18 I CA -0.950 60.535 61.300 0.308 0.000 1.094 18 I CB 1.513 39.713 38.000 0.333 0.000 1.219 18 I HN 0.122 nan 8.210 nan 0.000 0.450 19 N N 4.870 123.647 118.700 0.129 0.000 2.381 19 N HA 0.137 4.877 4.740 -0.000 0.000 0.241 19 N C 1.084 176.657 175.510 0.104 0.000 1.279 19 N CA 0.108 53.204 53.050 0.077 0.000 0.896 19 N CB 0.874 39.373 38.487 0.019 0.000 1.118 19 N HN 0.631 nan 8.380 nan 0.000 0.438 20 A N 0.180 123.053 122.820 0.089 0.000 1.978 20 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 20 A C 2.096 179.707 177.584 0.045 0.000 1.170 20 A CA 1.684 53.784 52.037 0.106 0.000 0.636 20 A CB -0.995 18.069 19.000 0.106 0.000 0.810 20 A HN 0.892 nan 8.150 nan 0.000 0.448 21 Q N -0.594 119.221 119.800 0.025 0.000 2.084 21 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 21 Q C 1.876 177.881 176.000 0.009 0.000 0.978 21 Q CA 1.536 57.336 55.803 -0.005 0.000 0.844 21 Q CB -0.149 28.591 28.738 0.002 0.000 0.898 21 Q HN 0.582 nan 8.270 nan 0.000 0.426 22 I N 0.474 121.078 120.570 0.057 0.000 2.252 22 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 22 I C 2.289 178.510 176.117 0.174 0.000 1.102 22 I CA 1.069 62.428 61.300 0.099 0.000 1.385 22 I CB -0.887 37.184 38.000 0.117 0.000 1.064 22 I HN 0.402 nan 8.210 nan 0.000 0.414 23 M N -0.012 119.700 119.600 0.186 0.000 2.080 23 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 23 M C 2.253 178.550 176.300 -0.005 0.000 1.068 23 M CA 1.630 57.080 55.300 0.250 0.000 1.109 23 M CB -1.426 31.357 32.600 0.306 0.000 1.342 23 M HN 0.338 nan 8.290 nan 0.000 0.405 24 Q N 0.391 119.947 119.800 -0.406 0.000 2.050 24 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 24 Q C 2.087 177.850 176.000 -0.394 0.000 0.980 24 Q CA 1.343 56.496 55.803 -1.083 0.000 0.840 24 Q CB -0.082 28.153 28.738 -0.838 0.000 0.898 24 Q HN 0.481 nan 8.270 nan 0.000 0.424 25 L N -0.533 120.627 121.223 -0.105 0.000 2.201 25 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 25 L C 2.406 179.435 176.870 0.266 0.000 1.105 25 L CA 1.170 56.042 54.840 0.054 0.000 0.775 25 L CB -0.419 41.702 42.059 0.103 0.000 0.913 25 L HN 0.428 nan 8.230 nan 0.000 0.440 26 H N -1.849 117.349 119.070 0.214 0.000 2.403 26 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 26 H C 2.272 177.909 175.328 0.516 0.000 1.059 26 H CA 1.155 57.458 56.048 0.424 0.000 1.363 26 H CB 0.492 30.633 29.762 0.632 0.000 1.410 26 H HN 0.320 nan 8.280 nan 0.000 0.528 27 H N 0.100 119.325 119.070 0.258 0.000 2.287 27 H HA -0.057 4.499 4.556 -0.000 0.000 0.309 27 H C 2.549 177.968 175.328 0.153 0.000 1.059 27 H CA 2.121 58.247 56.048 0.130 0.000 1.357 27 H CB -0.390 29.363 29.762 -0.014 0.000 1.409 27 H HN 0.249 nan 8.280 nan 0.000 0.515 28 S N -0.313 115.399 115.700 0.020 0.000 2.442 28 S HA -0.075 4.395 4.470 -0.000 0.000 0.236 28 S C 1.527 176.081 174.600 -0.077 0.000 1.007 28 S CA 0.977 59.135 58.200 -0.069 0.000 0.965 28 S CB 0.044 63.246 63.200 0.002 0.000 0.773 28 S HN 0.277 nan 8.310 nan 0.000 0.504 29 K N 0.323 120.701 120.400 -0.036 0.000 2.363 29 K HA 0.285 4.605 4.320 -0.000 0.000 0.215 29 K C 2.124 178.624 176.600 -0.168 0.000 1.179 29 K CA 0.786 57.002 56.287 -0.119 0.000 0.856 29 K CB -1.048 31.349 32.500 -0.171 0.000 1.371 29 K HN 0.423 nan 8.250 nan 0.000 0.455 30 H N 0.378 119.405 119.070 -0.071 0.000 2.293 30 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 30 H C 2.177 177.405 175.328 -0.165 0.000 1.082 30 H CA 1.733 57.674 56.048 -0.178 0.000 1.308 30 H CB -0.030 29.524 29.762 -0.347 0.000 1.375 30 H HN 0.239 nan 8.280 nan 0.000 0.495 31 H N 1.016 120.026 119.070 -0.100 0.000 2.389 31 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 31 H C 2.183 177.448 175.328 -0.106 0.000 1.081 31 H CA 1.269 57.220 56.048 -0.162 0.000 1.345 31 H CB -0.236 29.599 29.762 0.122 0.000 1.393 31 H HN 0.340 nan 8.280 nan 0.000 0.520 32 A N 0.830 123.614 122.820 -0.060 0.000 1.902 32 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 32 A C 2.718 180.246 177.584 -0.093 0.000 1.181 32 A CA 1.975 53.923 52.037 -0.147 0.000 0.623 32 A CB -1.174 17.730 19.000 -0.160 0.000 0.818 32 A HN 0.540 nan 8.150 nan 0.000 0.443 33 A N 0.046 122.821 122.820 -0.074 0.000 1.858 33 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 33 A C 2.356 179.921 177.584 -0.032 0.000 1.190 33 A CA 2.535 54.538 52.037 -0.057 0.000 0.617 33 A CB -1.420 17.538 19.000 -0.070 0.000 0.827 33 A HN 1.194 nan 8.150 nan 0.000 0.443 34 V N -2.113 117.786 119.914 -0.025 0.000 2.490 34 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 34 V C 2.155 178.221 176.094 -0.047 0.000 1.061 34 V CA 2.139 64.427 62.300 -0.021 0.000 1.064 34 V CB -1.348 30.435 31.823 -0.066 0.000 0.670 34 V HN 0.211 nan 8.190 nan 0.000 0.461 35 V N 1.498 121.364 119.914 -0.081 0.000 2.307 35 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 35 V C 2.686 178.702 176.094 -0.131 0.000 1.045 35 V CA 2.493 64.659 62.300 -0.224 0.000 1.024 35 V CB -1.105 30.541 31.823 -0.295 0.000 0.651 35 V HN 0.558 nan 8.190 nan 0.000 0.449 36 N N 0.797 119.448 118.700 -0.082 0.000 2.120 36 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 36 N C 1.664 177.165 175.510 -0.015 0.000 1.024 36 N CA 1.763 54.787 53.050 -0.043 0.000 0.852 36 N CB -0.649 37.815 38.487 -0.039 0.000 1.003 36 N HN 0.627 nan 8.380 nan 0.000 0.424 37 N N 0.549 119.246 118.700 -0.006 0.000 2.188 37 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 37 N C 1.714 177.240 175.510 0.028 0.000 1.018 37 N CA 0.339 53.405 53.050 0.027 0.000 0.858 37 N CB -0.068 38.454 38.487 0.058 0.000 0.989 37 N HN 0.071 nan 8.380 nan 0.000 0.426 38 L N 1.915 123.133 121.223 -0.009 0.000 2.017 38 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 38 L C 1.599 178.480 176.870 0.018 0.000 1.073 38 L CA 1.720 56.542 54.840 -0.030 0.000 0.745 38 L CB -0.750 41.218 42.059 -0.151 0.000 0.894 38 L HN 0.116 nan 8.230 nan 0.000 0.432 39 N N -0.356 118.365 118.700 0.036 0.000 2.120 39 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 39 N C 1.899 177.449 175.510 0.066 0.000 1.024 39 N CA 1.788 54.888 53.050 0.084 0.000 0.852 39 N CB -0.435 38.087 38.487 0.059 0.000 1.003 39 N HN 0.324 nan 8.380 nan 0.000 0.424 40 V N 1.203 121.146 119.914 0.047 0.000 2.343 40 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 40 V C 2.237 178.370 176.094 0.065 0.000 1.051 40 V CA 1.746 64.075 62.300 0.048 0.000 1.036 40 V CB -0.904 30.941 31.823 0.037 0.000 0.654 40 V HN 0.343 nan 8.190 nan 0.000 0.451 41 T N -0.681 113.917 114.554 0.074 0.000 2.746 41 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 41 T C 1.829 176.608 174.700 0.131 0.000 1.039 41 T CA 1.534 63.694 62.100 0.099 0.000 1.142 41 T CB -0.207 68.721 68.868 0.099 0.000 0.866 41 T HN 0.560 nan 8.240 nan 0.000 0.444 42 E N 0.520 120.789 120.200 0.116 0.000 2.051 42 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 42 E C 2.388 179.075 176.600 0.145 0.000 0.991 42 E CA 1.008 57.489 56.400 0.135 0.000 0.799 42 E CB -0.085 29.696 29.700 0.135 0.000 0.748 42 E HN 0.322 nan 8.360 nan 0.000 0.449 43 E N 1.108 121.371 120.200 0.106 0.000 2.049 43 E HA -0.187 4.162 4.350 -0.000 0.000 0.198 43 E C 1.835 178.488 176.600 0.088 0.000 1.007 43 E CA 1.338 57.787 56.400 0.083 0.000 0.809 43 E CB -0.017 29.717 29.700 0.057 0.000 0.749 43 E HN 0.096 nan 8.360 nan 0.000 0.450 44 K N -0.915 119.537 120.400 0.087 0.000 2.074 44 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 44 K C 2.234 178.875 176.600 0.068 0.000 1.048 44 K CA 1.495 57.821 56.287 0.065 0.000 0.926 44 K CB -0.382 32.155 32.500 0.063 0.000 0.713 44 K HN 0.208 nan 8.250 nan 0.000 0.444 45 Y N 1.717 122.034 120.300 0.029 0.000 2.293 45 Y HA -0.233 4.317 4.550 -0.000 0.000 0.291 45 Y C 2.527 178.442 175.900 0.025 0.000 1.137 45 Y CA 1.456 59.573 58.100 0.028 0.000 1.202 45 Y CB -0.040 38.441 38.460 0.034 0.000 0.990 45 Y HN 0.073 nan 8.280 nan 0.000 0.537 46 Q N 0.688 120.611 119.800 0.206 0.000 2.119 46 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 46 Q C 1.809 177.843 176.000 0.058 0.000 0.972 46 Q CA 2.132 58.019 55.803 0.139 0.000 0.847 46 Q CB -0.119 28.680 28.738 0.102 0.000 0.903 46 Q HN 0.608 nan 8.270 nan 0.000 0.433 47 E N -0.572 119.644 120.200 0.027 0.000 2.072 47 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 47 E C 1.940 178.513 176.600 -0.044 0.000 0.982 47 E CA 0.757 57.154 56.400 -0.004 0.000 0.803 47 E CB -0.232 29.467 29.700 -0.002 0.000 0.755 47 E HN 0.436 nan 8.360 nan 0.000 0.453 48 A N 1.608 124.368 122.820 -0.100 0.000 1.883 48 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 48 A C 2.195 179.681 177.584 -0.162 0.000 1.186 48 A CA 1.138 53.073 52.037 -0.169 0.000 0.624 48 A CB -0.609 18.202 19.000 -0.315 0.000 0.822 48 A HN 0.195 nan 8.150 nan 0.000 0.444 49 L N -0.132 120.994 121.223 -0.162 0.000 1.970 49 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 49 L C 2.783 179.643 176.870 -0.017 0.000 1.071 49 L CA 2.396 57.200 54.840 -0.061 0.000 0.751 49 L CB -1.095 41.008 42.059 0.074 0.000 0.889 49 L HN 0.374 nan 8.230 nan 0.000 0.432 50 A N -0.812 122.008 122.820 -0.001 0.000 1.958 50 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 50 A C 2.202 179.781 177.584 -0.008 0.000 1.178 50 A CA 2.256 54.295 52.037 0.004 0.000 0.642 50 A CB -0.627 18.378 19.000 0.008 0.000 0.816 50 A HN 0.586 nan 8.150 nan 0.000 0.453 51 K N -1.576 118.811 120.400 -0.022 0.000 2.444 51 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 51 K C 1.010 177.595 176.600 -0.025 0.000 1.024 51 K CA 0.425 56.698 56.287 -0.022 0.000 1.077 51 K CB -0.060 32.423 32.500 -0.028 0.000 0.833 51 K HN 0.676 nan 8.250 nan 0.000 0.517 52 G N 2.752 111.534 108.800 -0.029 0.000 2.179 52 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 52 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 52 G C -0.336 174.541 174.900 -0.039 0.000 1.010 52 G CA 0.335 45.419 45.100 -0.026 0.000 0.736 52 G HN 0.385 nan 8.290 nan 0.000 0.513 53 D N 0.531 120.894 120.400 -0.063 0.000 2.470 53 D HA 0.378 5.018 4.640 -0.000 0.000 0.226 53 D C 1.735 177.979 176.300 -0.093 0.000 1.196 53 D CA 0.063 54.021 54.000 -0.070 0.000 0.979 53 D CB 0.594 41.347 40.800 -0.078 0.000 1.059 53 D HN 0.072 nan 8.370 nan 0.000 0.515 54 V N 3.051 122.929 119.914 -0.059 0.000 2.343 54 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 54 V C 2.498 178.564 176.094 -0.047 0.000 1.051 54 V CA 1.712 63.984 62.300 -0.048 0.000 1.036 54 V CB -0.664 31.149 31.823 -0.016 0.000 0.654 54 V HN 0.502 nan 8.190 nan 0.000 0.451 55 T N 0.438 114.968 114.554 -0.039 0.000 2.720 55 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 55 T C 2.064 176.738 174.700 -0.043 0.000 1.037 55 T CA 1.725 63.808 62.100 -0.029 0.000 1.144 55 T CB -0.402 68.453 68.868 -0.022 0.000 0.864 55 T HN 0.587 nan 8.240 nan 0.000 0.444 56 A N 1.140 123.916 122.820 -0.074 0.000 1.902 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 56 A C 2.259 179.755 177.584 -0.146 0.000 1.181 56 A CA 1.511 53.491 52.037 -0.096 0.000 0.623 56 A CB -0.616 18.314 19.000 -0.116 0.000 0.818 56 A HN 0.544 nan 8.150 nan 0.000 0.443 57 Q N -0.646 119.015 119.800 -0.231 0.000 2.084 57 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 57 Q C 1.984 177.996 176.000 0.019 0.000 0.978 57 Q CA 1.378 56.980 55.803 -0.335 0.000 0.844 57 Q CB -0.262 28.290 28.738 -0.310 0.000 0.898 57 Q HN 0.616 nan 8.270 nan 0.000 0.426 58 I N 0.458 121.040 120.570 0.020 0.000 2.202 58 I HA -0.175 3.994 4.170 -0.000 0.000 0.242 58 I C 2.325 178.478 176.117 0.061 0.000 1.091 58 I CA 1.217 62.554 61.300 0.061 0.000 1.368 58 I CB -1.585 36.436 38.000 0.035 0.000 1.058 58 I HN 0.101 nan 8.210 nan 0.000 0.410 59 A N 0.587 123.426 122.820 0.031 0.000 2.076 59 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 59 A C 2.300 179.917 177.584 0.056 0.000 1.160 59 A CA 1.201 53.257 52.037 0.032 0.000 0.653 59 A CB -0.723 18.284 19.000 0.011 0.000 0.801 59 A HN 0.452 nan 8.150 nan 0.000 0.455 60 L N -1.079 120.194 121.223 0.083 0.000 2.509 60 L HA -0.068 4.272 4.340 -0.000 0.000 0.222 60 L C 2.478 179.456 176.870 0.179 0.000 1.123 60 L CA 0.238 55.161 54.840 0.138 0.000 0.856 60 L CB -0.332 41.839 42.059 0.188 0.000 0.985 60 L HN 0.478 nan 8.230 nan 0.000 0.456 61 Q N 0.463 120.364 119.800 0.167 0.000 2.061 61 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 61 Q C -0.439 175.628 176.000 0.112 0.000 0.984 61 Q CA 1.540 57.427 55.803 0.139 0.000 0.846 61 Q CB -1.133 27.674 28.738 0.116 0.000 0.902 61 Q HN 0.423 nan 8.270 nan 0.000 0.421 62 P HA -0.177 nan 4.420 nan 0.000 0.215 62 P C 0.931 178.317 177.300 0.143 0.000 1.157 62 P CA 1.944 65.106 63.100 0.103 0.000 0.868 62 P CB -0.098 31.638 31.700 0.061 0.000 0.788 63 A N -0.575 122.322 122.820 0.128 0.000 1.930 63 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 63 A C 2.132 179.820 177.584 0.173 0.000 1.175 63 A CA 1.081 53.215 52.037 0.161 0.000 0.627 63 A CB -1.550 17.521 19.000 0.119 0.000 0.815 63 A HN 0.123 nan 8.150 nan 0.000 0.443 64 L N -0.260 121.042 121.223 0.131 0.000 2.072 64 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 64 L C 2.274 179.189 176.870 0.074 0.000 1.079 64 L CA 2.467 57.355 54.840 0.080 0.000 0.752 64 L CB -0.800 41.279 42.059 0.034 0.000 0.906 64 L HN 0.532 nan 8.230 nan 0.000 0.436 65 K N -0.880 119.582 120.400 0.103 0.000 2.057 65 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 65 K C 2.204 178.896 176.600 0.153 0.000 1.049 65 K CA 1.731 58.078 56.287 0.100 0.000 0.931 65 K CB -0.364 32.203 32.500 0.112 0.000 0.714 65 K HN 0.207 nan 8.250 nan 0.000 0.440 66 F N 1.567 121.558 119.950 0.070 0.000 2.084 66 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 66 F C 1.588 177.435 175.800 0.079 0.000 1.111 66 F CA 2.073 60.136 58.000 0.105 0.000 1.224 66 F CB -0.149 38.929 39.000 0.130 0.000 0.991 66 F HN 0.157 nan 8.300 nan 0.000 0.471 67 N N -0.452 118.329 118.700 0.135 0.000 2.171 67 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 67 N C 2.030 177.515 175.510 -0.042 0.000 1.021 67 N CA 0.865 53.918 53.050 0.006 0.000 0.854 67 N CB -0.544 37.993 38.487 0.083 0.000 0.994 67 N HN 0.396 nan 8.380 nan 0.000 0.426 68 G N 0.419 109.203 108.800 -0.027 0.000 2.414 68 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 68 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 68 G C 1.554 176.414 174.900 -0.066 0.000 1.188 68 G CA 0.848 45.911 45.100 -0.062 0.000 0.783 68 G HN 0.365 nan 8.290 nan 0.000 0.537 69 G N 0.894 109.647 108.800 -0.078 0.000 2.440 69 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 69 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 69 G C 1.801 176.592 174.900 -0.183 0.000 1.154 69 G CA 1.442 46.464 45.100 -0.130 0.000 0.767 69 G HN 0.613 nan 8.290 nan 0.000 0.552 70 G N -0.134 108.554 108.800 -0.187 0.000 2.442 70 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 70 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 70 G C 1.638 176.550 174.900 0.020 0.000 1.141 70 G CA 1.446 46.466 45.100 -0.134 0.000 0.763 70 G HN 0.562 nan 8.290 nan 0.000 0.554 71 H N 0.539 119.550 119.070 -0.098 0.000 2.357 71 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 71 H C 2.398 177.696 175.328 -0.050 0.000 1.082 71 H CA 1.080 57.132 56.048 0.008 0.000 1.342 71 H CB -0.179 29.589 29.762 0.010 0.000 1.389 71 H HN 0.263 nan 8.280 nan 0.000 0.511 72 I N 0.877 121.322 120.570 -0.209 0.000 2.179 72 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 72 I C 1.965 177.884 176.117 -0.331 0.000 1.088 72 I CA 1.161 62.285 61.300 -0.294 0.000 1.357 72 I CB -0.645 37.203 38.000 -0.252 0.000 1.051 72 I HN 0.317 nan 8.210 nan 0.000 0.409 73 N N -0.205 118.226 118.700 -0.448 0.000 2.166 73 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 73 N C 1.869 176.929 175.510 -0.750 0.000 1.019 73 N CA 1.468 54.045 53.050 -0.788 0.000 0.856 73 N CB -0.542 37.083 38.487 -1.436 0.000 0.993 73 N HN 0.523 nan 8.380 nan 0.000 0.426 74 H N -0.414 118.309 119.070 -0.579 0.000 2.448 74 H HA 0.244 4.800 4.556 -0.000 0.000 0.292 74 H C 2.048 176.902 175.328 -0.790 0.000 1.035 74 H CA 0.925 56.453 56.048 -0.865 0.000 1.349 74 H CB 0.129 29.118 29.762 -1.287 0.000 1.425 74 H HN 0.072 nan 8.280 nan 0.000 0.539 75 S N 0.224 115.802 115.700 -0.203 0.000 2.368 75 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 75 S C 2.133 176.747 174.600 0.023 0.000 1.030 75 S CA 1.220 59.466 58.200 0.077 0.000 0.999 75 S CB -0.141 63.039 63.200 -0.032 0.000 0.844 75 S HN 0.305 nan 8.310 nan 0.000 0.459 76 I N 0.151 120.692 120.570 -0.049 0.000 2.233 76 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 76 I C 2.143 178.319 176.117 0.099 0.000 1.093 76 I CA 0.997 62.330 61.300 0.056 0.000 1.380 76 I CB -0.357 37.717 38.000 0.123 0.000 1.067 76 I HN 0.194 nan 8.210 nan 0.000 0.413 77 F N 1.276 121.112 119.950 -0.190 0.000 2.120 77 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 77 F C 2.118 177.932 175.800 0.023 0.000 1.095 77 F CA 1.438 59.341 58.000 -0.161 0.000 1.249 77 F CB -0.689 38.148 39.000 -0.273 0.000 0.995 77 F HN 0.064 nan 8.300 nan 0.000 0.480 78 W N 0.126 121.489 121.300 0.105 0.000 2.358 78 W HA -0.241 4.419 4.660 -0.000 0.000 0.303 78 W C 2.725 179.277 176.519 0.055 0.000 1.208 78 W CA 1.291 58.658 57.345 0.038 0.000 1.274 78 W CB -1.209 28.289 29.460 0.064 0.000 1.138 78 W HN 0.085 nan 8.180 nan 0.000 0.515 79 T N -2.376 112.345 114.554 0.278 0.000 2.915 79 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 79 T C 1.170 175.930 174.700 0.099 0.000 1.071 79 T CA 1.436 63.645 62.100 0.182 0.000 1.132 79 T CB -0.822 68.130 68.868 0.140 0.000 0.878 79 T HN 0.268 nan 8.240 nan 0.000 0.479 80 N N 0.450 119.169 118.700 0.033 0.000 2.550 80 N HA 0.187 4.927 4.740 -0.000 0.000 0.186 80 N C -0.115 175.290 175.510 -0.175 0.000 1.110 80 N CA 0.123 53.127 53.050 -0.076 0.000 0.912 80 N CB -0.068 38.372 38.487 -0.078 0.000 0.968 80 N HN 0.448 nan 8.380 nan 0.000 0.448 81 L N -0.772 120.383 121.223 -0.114 0.000 2.319 81 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 81 L C -0.230 176.544 176.870 -0.160 0.000 1.011 81 L CA -0.646 54.084 54.840 -0.184 0.000 0.818 81 L CB 2.055 43.979 42.059 -0.225 0.000 1.316 81 L HN -0.223 nan 8.230 nan 0.000 0.432 82 S N -0.101 115.431 115.700 -0.281 0.000 2.552 82 S HA 0.463 4.933 4.470 -0.000 0.000 0.272 82 S C -2.418 172.016 174.600 -0.276 0.000 1.150 82 S CA -0.803 57.221 58.200 -0.293 0.000 0.849 82 S CB 2.066 65.213 63.200 -0.088 0.000 1.113 82 S HN 0.433 nan 8.310 nan 0.000 0.458 83 P HA 0.074 nan 4.420 nan 0.000 0.233 83 P C 0.143 177.418 177.300 -0.043 0.000 1.167 83 P CA 0.848 63.870 63.100 -0.130 0.000 0.770 83 P CB -0.184 31.459 31.700 -0.094 0.000 0.837 84 N N -0.359 118.321 118.700 -0.034 0.000 2.299 84 N HA 0.106 4.845 4.740 -0.000 0.000 0.187 84 N C 1.404 176.926 175.510 0.021 0.000 1.099 84 N CA 0.217 53.272 53.050 0.008 0.000 0.867 84 N CB -0.567 37.932 38.487 0.021 0.000 0.974 84 N HN 0.067 nan 8.380 nan 0.000 0.477 85 G N -0.172 108.621 108.800 -0.013 0.000 2.714 85 G HA2 0.340 4.300 3.960 -0.000 0.000 0.278 85 G HA3 0.340 4.300 3.960 -0.000 0.000 0.278 85 G C 0.634 175.575 174.900 0.067 0.000 1.288 85 G CA 0.279 45.381 45.100 0.004 0.000 1.027 85 G HN 0.482 nan 8.290 nan 0.000 0.607 86 G N -2.727 106.158 108.800 0.142 0.000 2.710 86 G HA2 0.532 4.492 3.960 -0.000 0.000 0.668 86 G HA3 0.532 4.492 3.960 -0.000 0.000 0.668 86 G C 0.911 176.014 174.900 0.339 0.000 1.320 86 G CA 0.414 45.651 45.100 0.228 0.000 0.860 86 G HN 2.899 nan 8.290 nan 0.000 0.538 87 G N -0.650 108.301 108.800 0.251 0.000 2.512 87 G HA2 0.255 4.215 3.960 -0.000 0.000 0.254 87 G HA3 0.255 4.215 3.960 -0.000 0.000 0.254 87 G C -0.139 174.687 174.900 -0.123 0.000 1.199 87 G CA 1.306 46.451 45.100 0.074 0.000 0.941 87 G HN 1.865 nan 8.290 nan 0.000 0.569 88 E N 0.733 120.623 120.200 -0.517 0.000 2.408 88 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 88 E C -2.536 173.478 176.600 -0.977 0.000 0.935 88 E CA -1.607 54.028 56.400 -1.275 0.000 0.775 88 E CB 2.884 31.680 29.700 -1.507 0.000 1.277 88 E HN 0.538 nan 8.360 nan 0.000 0.455 89 P HA 0.172 nan 4.420 nan 0.000 0.289 89 P C -1.131 175.931 177.300 -0.396 0.000 1.299 89 P CA -0.369 62.412 63.100 -0.532 0.000 0.766 89 P CB 0.876 32.307 31.700 -0.450 0.000 1.226 90 K N -2.600 117.668 120.400 -0.220 0.000 2.469 90 K HA 0.633 4.953 4.320 -0.000 0.000 0.268 90 K C 0.294 176.823 176.600 -0.118 0.000 1.027 90 K CA -0.579 55.604 56.287 -0.173 0.000 0.893 90 K CB 0.799 33.224 32.500 -0.126 0.000 1.460 90 K HN 0.677 nan 8.250 nan 0.000 0.449 91 G N 1.228 109.973 108.800 -0.092 0.000 2.527 91 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.268 91 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.268 91 G C 0.628 175.488 174.900 -0.067 0.000 1.175 91 G CA 0.569 45.635 45.100 -0.056 0.000 0.962 91 G HN 0.779 nan 8.290 nan 0.000 0.560 92 E N -0.190 119.991 120.200 -0.032 0.000 2.077 92 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 92 E C 2.658 179.118 176.600 -0.234 0.000 0.989 92 E CA 1.122 57.507 56.400 -0.025 0.000 0.800 92 E CB -0.034 29.754 29.700 0.146 0.000 0.746 92 E HN 0.394 nan 8.360 nan 0.000 0.452 93 L N 0.859 121.851 121.223 -0.386 0.000 1.994 93 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 93 L C 2.525 179.174 176.870 -0.368 0.000 1.071 93 L CA 0.964 55.415 54.840 -0.648 0.000 0.745 93 L CB -0.196 41.630 42.059 -0.388 0.000 0.892 93 L HN 0.216 nan 8.230 nan 0.000 0.431 94 L N 0.241 121.301 121.223 -0.272 0.000 2.079 94 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 94 L C 2.328 179.113 176.870 -0.142 0.000 1.081 94 L CA 1.943 56.644 54.840 -0.231 0.000 0.752 94 L CB -0.662 41.242 42.059 -0.258 0.000 0.896 94 L HN 0.272 nan 8.230 nan 0.000 0.433 95 E N -0.259 119.867 120.200 -0.123 0.000 2.106 95 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 95 E C 2.125 178.699 176.600 -0.043 0.000 0.984 95 E CA 1.427 57.789 56.400 -0.065 0.000 0.806 95 E CB -0.333 29.342 29.700 -0.040 0.000 0.750 95 E HN 0.564 nan 8.360 nan 0.000 0.458 96 A N 0.699 123.473 122.820 -0.076 0.000 1.930 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 96 A C 2.122 179.711 177.584 0.009 0.000 1.175 96 A CA 1.268 53.295 52.037 -0.016 0.000 0.627 96 A CB -0.538 18.442 19.000 -0.034 0.000 0.815 96 A HN 0.292 nan 8.150 nan 0.000 0.443 97 I N 0.287 120.848 120.570 -0.015 0.000 2.127 97 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 97 I C 2.270 178.498 176.117 0.184 0.000 1.075 97 I CA 1.906 63.268 61.300 0.103 0.000 1.334 97 I CB -1.300 36.648 38.000 -0.087 0.000 1.040 97 I HN 0.389 nan 8.210 nan 0.000 0.405 98 K N 0.124 120.571 120.400 0.080 0.000 2.057 98 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 98 K C 2.230 178.854 176.600 0.039 0.000 1.049 98 K CA 1.172 57.504 56.287 0.074 0.000 0.931 98 K CB -0.274 32.244 32.500 0.030 0.000 0.714 98 K HN 0.227 nan 8.250 nan 0.000 0.440 99 R N 1.347 121.850 120.500 0.005 0.000 2.097 99 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 99 R C 1.214 177.452 176.300 -0.104 0.000 1.135 99 R CA 2.243 58.326 56.100 -0.029 0.000 0.934 99 R CB -0.149 30.144 30.300 -0.012 0.000 0.846 99 R HN 0.184 nan 8.270 nan 0.000 0.431 100 D N -1.177 119.098 120.400 -0.208 0.000 2.323 100 D HA -0.050 4.590 4.640 -0.000 0.000 0.209 100 D C 0.719 176.561 176.300 -0.764 0.000 0.973 100 D CA 0.912 54.583 54.000 -0.548 0.000 0.874 100 D CB 0.233 40.557 40.800 -0.792 0.000 0.930 100 D HN 0.308 nan 8.370 nan 0.000 0.521 101 F N -1.093 118.860 119.950 0.005 0.000 2.781 101 F HA 0.336 4.863 4.527 -0.000 0.000 0.322 101 F C 1.821 177.636 175.800 0.025 0.000 1.108 101 F CA -0.049 57.973 58.000 0.036 0.000 1.179 101 F CB 1.200 40.266 39.000 0.110 0.000 1.072 101 F HN -0.004 nan 8.300 nan 0.000 0.545 102 G N 0.960 109.833 108.800 0.122 0.000 3.206 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 102 G C 0.286 175.238 174.900 0.087 0.000 1.350 102 G CA 0.196 45.344 45.100 0.080 0.000 0.836 102 G HN 0.803 nan 8.290 nan 0.000 0.548 103 S N -1.165 114.610 115.700 0.125 0.000 2.588 103 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 103 S C 0.302 174.997 174.600 0.157 0.000 1.157 103 S CA 0.402 58.670 58.200 0.113 0.000 0.824 103 S CB 1.426 64.668 63.200 0.070 0.000 1.126 103 S HN 1.312 nan 8.310 nan 0.000 0.464 104 F N 1.716 121.663 119.950 -0.004 0.000 2.126 104 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 104 F C 1.596 177.401 175.800 0.009 0.000 1.096 104 F CA 2.309 60.308 58.000 -0.002 0.000 1.255 104 F CB -0.580 38.352 39.000 -0.114 0.000 0.997 104 F HN 0.754 nan 8.300 nan 0.000 0.479 105 D N 0.050 120.456 120.400 0.009 0.000 2.123 105 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 105 D C 2.200 178.374 176.300 -0.210 0.000 0.992 105 D CA 1.496 55.405 54.000 -0.152 0.000 0.833 105 D CB -0.147 40.620 40.800 -0.055 0.000 0.954 105 D HN 0.289 nan 8.370 nan 0.000 0.455 106 K N -0.464 119.886 120.400 -0.083 0.000 2.057 106 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 106 K C 1.999 178.533 176.600 -0.110 0.000 1.050 106 K CA 0.625 56.878 56.287 -0.057 0.000 0.935 106 K CB -0.268 32.260 32.500 0.047 0.000 0.715 106 K HN 0.164 nan 8.250 nan 0.000 0.439 107 F N 2.682 122.458 119.950 -0.289 0.000 2.069 107 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 107 F C 1.808 177.306 175.800 -0.502 0.000 1.113 107 F CA 1.631 59.324 58.000 -0.510 0.000 1.214 107 F CB -0.192 38.440 39.000 -0.613 0.000 0.978 107 F HN -0.166 nan 8.300 nan 0.000 0.474 108 K N 0.089 119.830 120.400 -1.099 0.000 2.032 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 2.204 178.387 176.600 -0.696 0.000 1.048 108 K CA 1.973 57.443 56.287 -1.360 0.000 0.927 108 K CB -0.438 31.079 32.500 -1.637 0.000 0.712 108 K HN 0.438 nan 8.250 nan 0.000 0.441 109 E N 0.885 120.793 120.200 -0.486 0.000 2.110 109 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 109 E C 1.695 178.173 176.600 -0.202 0.000 0.988 109 E CA 1.246 57.481 56.400 -0.274 0.000 0.804 109 E CB 0.240 29.823 29.700 -0.195 0.000 0.745 109 E HN 0.198 nan 8.360 nan 0.000 0.458 110 K N 0.041 120.304 120.400 -0.228 0.000 2.031 110 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 110 K C 2.144 178.654 176.600 -0.150 0.000 1.049 110 K CA 0.756 56.962 56.287 -0.134 0.000 0.939 110 K CB -0.141 32.324 32.500 -0.059 0.000 0.717 110 K HN 0.090 nan 8.250 nan 0.000 0.438 111 L N 1.389 122.434 121.223 -0.296 0.000 2.141 111 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 111 L C 1.890 178.692 176.870 -0.113 0.000 1.094 111 L CA 1.881 56.597 54.840 -0.206 0.000 0.763 111 L CB -0.629 41.216 42.059 -0.357 0.000 0.908 111 L HN 0.088 nan 8.230 nan 0.000 0.437 112 T N -0.268 114.244 114.554 -0.070 0.000 2.821 112 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 112 T C 1.906 176.562 174.700 -0.073 0.000 1.046 112 T CA 1.167 63.249 62.100 -0.030 0.000 1.139 112 T CB -0.350 68.529 68.868 0.017 0.000 0.871 112 T HN 0.523 nan 8.240 nan 0.000 0.454 113 A N 1.496 124.273 122.820 -0.072 0.000 1.873 113 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 113 A C 2.646 180.208 177.584 -0.037 0.000 1.186 113 A CA 1.751 53.757 52.037 -0.052 0.000 0.616 113 A CB -1.133 17.842 19.000 -0.040 0.000 0.823 113 A HN 0.489 nan 8.150 nan 0.000 0.442 114 A N -0.512 122.292 122.820 -0.026 0.000 1.933 114 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 114 A C 2.432 180.004 177.584 -0.020 0.000 1.175 114 A CA 2.102 54.139 52.037 0.001 0.000 0.628 114 A CB -0.782 18.240 19.000 0.037 0.000 0.814 114 A HN 0.463 nan 8.150 nan 0.000 0.444 115 S N -0.481 115.181 115.700 -0.064 0.000 2.355 115 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 115 S C 1.795 176.337 174.600 -0.096 0.000 1.031 115 S CA 1.415 59.552 58.200 -0.105 0.000 0.993 115 S CB -0.395 62.692 63.200 -0.188 0.000 0.859 115 S HN 0.325 nan 8.310 nan 0.000 0.453 116 V N 1.721 121.579 119.914 -0.094 0.000 2.809 116 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 116 V C 2.469 178.533 176.094 -0.049 0.000 1.080 116 V CA 1.534 63.785 62.300 -0.083 0.000 1.102 116 V CB -1.237 30.535 31.823 -0.084 0.000 0.705 116 V HN 0.589 nan 8.190 nan 0.000 0.475 117 G N -0.057 108.721 108.800 -0.036 0.000 2.471 117 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 117 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 117 G C 0.783 175.675 174.900 -0.013 0.000 1.125 117 G CA 0.195 45.285 45.100 -0.018 0.000 0.775 117 G HN 0.391 nan 8.290 nan 0.000 0.548 118 V N 1.389 121.292 119.914 -0.018 0.000 2.475 118 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 118 V C 0.252 176.326 176.094 -0.033 0.000 1.003 118 V CA 0.519 62.809 62.300 -0.018 0.000 1.120 118 V CB 0.549 32.356 31.823 -0.027 0.000 0.937 118 V HN 0.396 nan 8.190 nan 0.000 0.476 119 Q N 4.219 124.001 119.800 -0.030 0.000 2.406 119 Q HA 0.547 4.887 4.340 -0.000 0.000 0.242 119 Q C 0.759 176.717 176.000 -0.069 0.000 1.036 119 Q CA 0.566 56.346 55.803 -0.039 0.000 0.904 119 Q CB 1.231 29.955 28.738 -0.025 0.000 1.244 119 Q HN 1.097 nan 8.270 nan 0.000 0.478 120 G N 1.549 110.289 108.800 -0.100 0.000 2.416 120 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.203 120 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.203 120 G C -0.675 174.059 174.900 -0.277 0.000 1.227 120 G CA -0.790 44.207 45.100 -0.172 0.000 1.041 120 G HN 0.485 nan 8.290 nan 0.000 0.546 121 S N 0.091 115.503 115.700 -0.480 0.000 2.601 121 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 121 S C 0.727 175.032 174.600 -0.491 0.000 1.305 121 S CA 0.834 58.501 58.200 -0.889 0.000 1.022 121 S CB 1.188 63.181 63.200 -2.012 0.000 0.940 121 S HN 2.304 nan 8.310 nan 0.000 0.525 122 G N 0.164 108.764 108.800 -0.333 0.000 2.317 122 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 122 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 122 G C -2.652 172.312 174.900 0.107 0.000 1.287 122 G CA -0.944 44.238 45.100 0.137 0.000 0.850 122 G HN 0.549 nan 8.290 nan 0.000 0.515 123 W N -0.632 120.713 121.300 0.075 0.000 3.032 123 W HA 0.671 5.330 4.660 -0.000 0.000 0.335 123 W C 0.284 176.735 176.519 -0.114 0.000 1.154 123 W CA -0.224 57.062 57.345 -0.100 0.000 1.204 123 W CB 2.422 31.834 29.460 -0.081 0.000 1.416 123 W HN 0.944 nan 8.180 nan 0.000 0.521 124 G N 0.898 109.634 108.800 -0.107 0.000 2.388 124 G HA2 0.659 4.619 3.960 -0.000 0.000 0.330 124 G HA3 0.659 4.619 3.960 -0.000 0.000 0.330 124 G C -2.094 172.679 174.900 -0.211 0.000 1.142 124 G CA -0.483 44.580 45.100 -0.062 0.000 0.908 124 G HN 0.432 nan 8.290 nan 0.000 0.473 125 W N 0.732 122.100 121.300 0.113 0.000 3.033 125 W HA 0.545 5.205 4.660 -0.000 0.000 0.336 125 W C -0.836 175.785 176.519 0.171 0.000 1.173 125 W CA -0.897 56.526 57.345 0.130 0.000 1.185 125 W CB 2.435 31.962 29.460 0.111 0.000 1.425 125 W HN 0.456 nan 8.180 nan 0.000 0.536 126 L N 2.886 124.421 121.223 0.520 0.000 2.298 126 L HA 0.948 5.288 4.340 -0.000 0.000 0.284 126 L C -0.194 176.964 176.870 0.479 0.000 1.013 126 L CA -0.048 55.087 54.840 0.492 0.000 0.824 126 L CB 0.631 43.005 42.059 0.525 0.000 1.221 126 L HN 0.457 nan 8.230 nan 0.000 0.418 127 G N 3.141 112.192 108.800 0.418 0.000 2.730 127 G HA2 0.539 4.499 3.960 -0.000 0.000 0.289 127 G HA3 0.539 4.499 3.960 -0.000 0.000 0.289 127 G C -1.950 173.189 174.900 0.399 0.000 1.341 127 G CA -0.574 44.729 45.100 0.337 0.000 0.932 127 G HN 0.449 nan 8.290 nan 0.000 0.481 128 F N 1.170 121.221 119.950 0.168 0.000 2.458 128 F HA 0.510 5.037 4.527 -0.000 0.000 0.336 128 F C -0.145 175.708 175.800 0.089 0.000 1.114 128 F CA -1.441 56.654 58.000 0.160 0.000 0.987 128 F CB 1.990 41.060 39.000 0.116 0.000 1.130 128 F HN 0.325 nan 8.300 nan 0.000 0.458 129 N N 6.132 124.498 118.700 -0.557 0.000 2.469 129 N HA 0.120 4.860 4.740 -0.000 0.000 0.239 129 N C 0.648 175.682 175.510 -0.792 0.000 1.053 129 N CA 0.104 52.865 53.050 -0.482 0.000 0.937 129 N CB 0.877 39.149 38.487 -0.358 0.000 1.163 129 N HN 0.774 nan 8.380 nan 0.000 0.509 130 K N 2.108 122.270 120.400 -0.396 0.000 2.057 130 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 130 K C 1.336 177.812 176.600 -0.206 0.000 1.049 130 K CA 1.108 57.277 56.287 -0.197 0.000 0.931 130 K CB 0.241 32.744 32.500 0.006 0.000 0.714 130 K HN 0.623 nan 8.250 nan 0.000 0.440 131 E N 0.741 120.816 120.200 -0.207 0.000 2.072 131 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 131 E C 1.922 178.378 176.600 -0.241 0.000 0.985 131 E CA 0.866 57.162 56.400 -0.173 0.000 0.801 131 E CB 0.279 29.898 29.700 -0.135 0.000 0.750 131 E HN 0.064 nan 8.360 nan 0.000 0.452 132 R N -0.551 119.708 120.500 -0.401 0.000 2.240 132 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 132 R C 1.141 177.100 176.300 -0.568 0.000 1.011 132 R CA 0.832 56.591 56.100 -0.569 0.000 1.007 132 R CB -0.155 29.512 30.300 -1.055 0.000 0.911 132 R HN 0.358 nan 8.270 nan 0.000 0.468 133 G N 2.543 111.024 108.800 -0.531 0.000 2.272 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 133 G C -0.084 174.686 174.900 -0.217 0.000 1.067 133 G CA 1.054 45.964 45.100 -0.318 0.000 0.902 133 G HN 0.720 nan 8.290 nan 0.000 0.500 134 H N -3.159 115.637 119.070 -0.457 0.000 2.990 134 H HA 0.657 5.213 4.556 -0.000 0.000 0.336 134 H C -0.246 174.990 175.328 -0.153 0.000 1.306 134 H CA -1.531 54.431 56.048 -0.142 0.000 1.118 134 H CB 1.036 30.743 29.762 -0.092 0.000 1.856 134 H HN 0.125 nan 8.280 nan 0.000 0.538 135 L N 0.846 122.268 121.223 0.332 0.000 2.453 135 L HA 0.278 4.618 4.340 -0.000 0.000 0.261 135 L C 0.047 177.065 176.870 0.246 0.000 1.179 135 L CA 0.080 55.145 54.840 0.376 0.000 0.813 135 L CB 1.002 43.323 42.059 0.437 0.000 1.110 135 L HN 0.632 nan 8.230 nan 0.000 0.466 136 Q N 1.302 121.337 119.800 0.391 0.000 2.438 136 Q HA 0.475 4.815 4.340 -0.000 0.000 0.272 136 Q C -1.721 174.533 176.000 0.423 0.000 0.994 136 Q CA -0.568 55.440 55.803 0.342 0.000 0.887 136 Q CB 2.518 31.393 28.738 0.228 0.000 1.432 136 Q HN 0.513 nan 8.270 nan 0.000 0.392 137 I N 1.989 122.807 120.570 0.413 0.000 2.437 137 I HA 0.818 4.987 4.170 -0.000 0.000 0.298 137 I C -0.429 175.842 176.117 0.258 0.000 0.984 137 I CA -0.519 60.989 61.300 0.346 0.000 1.214 137 I CB 1.797 39.980 38.000 0.304 0.000 1.365 137 I HN 0.707 nan 8.210 nan 0.000 0.469 138 A N 4.544 127.525 122.820 0.269 0.000 2.549 138 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 138 A C -1.347 176.405 177.584 0.280 0.000 1.061 138 A CA -0.580 51.593 52.037 0.226 0.000 0.690 138 A CB 1.719 20.829 19.000 0.182 0.000 1.287 138 A HN 0.752 nan 8.150 nan 0.000 0.402 139 A N 0.278 123.229 122.820 0.219 0.000 2.342 139 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 139 A C -0.512 177.215 177.584 0.239 0.000 1.125 139 A CA -0.401 51.776 52.037 0.233 0.000 0.785 139 A CB 0.570 19.654 19.000 0.139 0.000 1.221 139 A HN 1.286 nan 8.150 nan 0.000 0.463 140 C N 3.699 123.194 119.300 0.325 0.000 2.455 140 C HA 0.748 5.208 4.460 -0.000 0.000 0.320 140 C C -2.350 172.814 174.990 0.289 0.000 1.226 140 C CA -1.024 58.160 59.018 0.276 0.000 1.569 140 C CB 1.643 29.555 27.740 0.287 0.000 2.200 140 C HN 0.760 nan 8.230 nan 0.000 0.491 141 P HA 0.204 nan 4.420 nan 0.000 0.277 141 P C 0.013 177.493 177.300 0.299 0.000 1.240 141 P CA 0.429 63.641 63.100 0.187 0.000 0.798 141 P CB 0.688 32.459 31.700 0.118 0.000 0.979 142 N N 1.353 120.228 118.700 0.290 0.000 1.276 142 N HA -0.243 4.497 4.740 -0.000 0.000 0.137 142 N C 0.882 176.947 175.510 0.926 0.000 0.642 142 N CA 1.269 54.676 53.050 0.594 0.000 0.986 142 N CB -1.414 37.395 38.487 0.537 0.000 1.277 142 N HN 0.578 nan 8.380 nan 0.000 0.495 143 Q N 1.514 121.716 119.800 0.671 0.000 2.194 143 Q HA 0.201 4.541 4.340 -0.000 0.000 0.214 143 Q C -0.899 175.182 176.000 0.134 0.000 0.838 143 Q CA 0.069 56.059 55.803 0.310 0.000 0.972 143 Q CB -0.112 28.546 28.738 -0.134 0.000 1.131 143 Q HN 0.438 nan 8.270 nan 0.000 0.498 144 D N 4.047 124.568 120.400 0.201 0.000 2.479 144 D HA 0.005 4.645 4.640 -0.000 0.000 0.257 144 D C -2.099 174.184 176.300 -0.028 0.000 1.230 144 D CA -0.657 53.396 54.000 0.088 0.000 0.912 144 D CB 0.486 41.353 40.800 0.111 0.000 1.130 144 D HN 0.120 nan 8.370 nan 0.000 0.515 145 P HA -0.044 nan 4.420 nan 0.000 0.271 145 P C 0.861 177.968 177.300 -0.323 0.000 1.218 145 P CA -0.616 62.318 63.100 -0.276 0.000 0.780 145 P CB 1.146 32.696 31.700 -0.251 0.000 0.901 146 L N 3.259 124.123 121.223 -0.598 0.000 1.955 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 146 L C 2.809 179.467 176.870 -0.354 0.000 1.072 146 L CA 2.138 56.614 54.840 -0.606 0.000 0.755 146 L CB -1.401 39.966 42.059 -1.153 0.000 0.888 146 L HN 0.468 nan 8.230 nan 0.000 0.432 147 Q N -0.998 118.595 119.800 -0.346 0.000 2.050 147 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 147 Q C 2.018 177.930 176.000 -0.147 0.000 0.980 147 Q CA 1.775 57.455 55.803 -0.205 0.000 0.840 147 Q CB -0.582 28.047 28.738 -0.181 0.000 0.898 147 Q HN 0.660 nan 8.270 nan 0.000 0.424 148 G N -0.554 108.154 108.800 -0.153 0.000 2.448 148 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 148 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 148 G C 1.354 176.207 174.900 -0.079 0.000 1.127 148 G CA 1.445 46.482 45.100 -0.104 0.000 0.766 148 G HN 0.577 nan 8.290 nan 0.000 0.552 149 T N -3.599 110.902 114.554 -0.088 0.000 2.990 149 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 149 T C 1.932 176.606 174.700 -0.043 0.000 1.041 149 T CA 1.389 63.458 62.100 -0.051 0.000 1.010 149 T CB 0.346 69.196 68.868 -0.031 0.000 1.003 149 T HN 0.303 nan 8.240 nan 0.000 0.499 150 T N -3.200 111.315 114.554 -0.065 0.000 2.969 150 T HA 0.528 4.878 4.350 -0.000 0.000 0.258 150 T C 1.955 176.625 174.700 -0.049 0.000 0.962 150 T CA 0.820 62.893 62.100 -0.045 0.000 0.903 150 T CB 0.085 68.930 68.868 -0.040 0.000 1.177 150 T HN 0.894 nan 8.240 nan 0.000 0.511 151 G N 1.772 110.531 108.800 -0.068 0.000 2.241 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 151 G C -0.011 174.853 174.900 -0.060 0.000 0.998 151 G CA 0.125 45.188 45.100 -0.060 0.000 0.621 151 G HN 0.658 nan 8.290 nan 0.000 0.519 152 L N 1.048 122.233 121.223 -0.064 0.000 2.426 152 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 152 L C 0.705 177.544 176.870 -0.052 0.000 1.169 152 L CA -0.783 54.035 54.840 -0.037 0.000 0.836 152 L CB 0.517 42.570 42.059 -0.010 0.000 1.112 152 L HN 0.031 nan 8.230 nan 0.000 0.465 153 I N 5.187 125.776 120.570 0.031 0.000 2.371 153 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 153 I C -1.846 174.286 176.117 0.025 0.000 1.028 153 I CA -2.308 59.006 61.300 0.023 0.000 1.345 153 I CB 0.621 38.685 38.000 0.107 0.000 1.407 153 I HN 0.339 nan 8.210 nan 0.000 0.501 154 P HA 0.130 nan 4.420 nan 0.000 0.271 154 P C 0.029 177.423 177.300 0.156 0.000 1.226 154 P CA 0.100 63.142 63.100 -0.097 0.000 0.765 154 P CB 1.265 32.665 31.700 -0.500 0.000 0.835 155 L N 2.471 123.887 121.223 0.321 0.000 2.541 155 L HA 0.302 4.642 4.340 -0.000 0.000 0.187 155 L C 0.691 177.754 176.870 0.322 0.000 1.098 155 L CA 0.273 55.300 54.840 0.311 0.000 0.846 155 L CB -0.089 42.181 42.059 0.351 0.000 1.151 155 L HN 0.260 nan 8.230 nan 0.000 0.492 156 L N 0.604 122.056 121.223 0.383 0.000 2.381 156 L HA 0.764 5.103 4.340 -0.000 0.000 0.274 156 L C -0.519 176.430 176.870 0.132 0.000 0.988 156 L CA -0.277 54.689 54.840 0.209 0.000 0.824 156 L CB 1.576 43.699 42.059 0.106 0.000 1.263 156 L HN -0.017 nan 8.230 nan 0.000 0.410 157 G N 5.381 114.045 108.800 -0.227 0.000 2.513 157 G HA2 0.642 4.602 3.960 -0.000 0.000 0.317 157 G HA3 0.642 4.602 3.960 -0.000 0.000 0.317 157 G C -1.194 173.464 174.900 -0.403 0.000 1.277 157 G CA -0.414 44.054 45.100 -1.054 0.000 0.955 157 G HN 0.571 nan 8.290 nan 0.000 0.484 158 I N 2.311 122.572 120.570 -0.515 0.000 2.405 158 I HA 0.121 4.291 4.170 -0.000 0.000 0.280 158 I C -0.593 175.093 176.117 -0.718 0.000 1.027 158 I CA -0.718 60.333 61.300 -0.415 0.000 1.161 158 I CB 1.538 39.260 38.000 -0.464 0.000 1.300 158 I HN 0.354 nan 8.210 nan 0.000 0.463 159 D N 5.842 125.383 120.400 -1.432 0.000 2.434 159 D HA 0.028 4.668 4.640 -0.000 0.000 0.252 159 D C 0.716 176.476 176.300 -0.901 0.000 1.185 159 D CA 0.220 52.937 54.000 -2.138 0.000 0.886 159 D CB 1.249 40.432 40.800 -2.696 0.000 1.148 159 D HN 0.332 nan 8.370 nan 0.000 0.483 160 V N 1.517 121.021 119.914 -0.684 0.000 3.085 160 V HA 0.352 4.472 4.120 -0.000 0.000 0.345 160 V C 0.311 176.345 176.094 -0.101 0.000 1.397 160 V CA -1.068 61.123 62.300 -0.182 0.000 1.165 160 V CB -1.110 30.644 31.823 -0.116 0.000 1.153 160 V HN 0.286 nan 8.190 nan 0.000 0.495 161 W N 1.521 122.469 121.300 -0.587 0.000 2.112 161 W HA 0.336 4.996 4.660 -0.000 0.000 0.349 161 W C 1.564 177.719 176.519 -0.606 0.000 1.289 161 W CA -0.006 57.011 57.345 -0.548 0.000 1.256 161 W CB 0.483 29.451 29.460 -0.821 0.000 1.148 161 W HN 0.225 nan 8.180 nan 0.000 0.590 162 E N 0.151 120.157 120.200 -0.323 0.000 2.409 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 162 E C 1.576 177.831 176.600 -0.574 0.000 1.024 162 E CA 0.885 56.906 56.400 -0.632 0.000 0.861 162 E CB -0.176 29.278 29.700 -0.410 0.000 0.788 162 E HN 0.560 nan 8.360 nan 0.000 0.521 163 H N -1.611 117.274 119.070 -0.309 0.000 2.539 163 H HA 0.344 4.900 4.556 -0.000 0.000 0.267 163 H C 1.477 176.496 175.328 -0.516 0.000 0.982 163 H CA 0.546 56.359 56.048 -0.392 0.000 1.146 163 H CB 0.278 29.673 29.762 -0.612 0.000 1.382 163 H HN 0.083 nan 8.280 nan 0.000 0.577 164 A N 0.729 123.155 122.820 -0.658 0.000 2.178 164 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 164 A C 1.275 178.589 177.584 -0.450 0.000 1.157 164 A CA 0.567 52.303 52.037 -0.503 0.000 0.780 164 A CB -0.377 18.339 19.000 -0.474 0.000 0.828 164 A HN 0.697 nan 8.150 nan 0.000 0.476 165 Y N -7.611 112.393 120.300 -0.492 0.000 2.551 165 Y HA 0.245 4.795 4.550 -0.000 0.000 0.297 165 Y C 1.421 177.273 175.900 -0.079 0.000 0.968 165 Y CA -0.299 57.565 58.100 -0.394 0.000 1.039 165 Y CB -0.285 37.632 38.460 -0.905 0.000 1.418 165 Y HN -0.038 nan 8.280 nan 0.000 0.589 166 Y N 2.157 122.098 120.300 -0.599 0.000 2.181 166 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 166 Y C 2.060 177.913 175.900 -0.078 0.000 1.179 166 Y CA 2.571 60.501 58.100 -0.283 0.000 1.179 166 Y CB -0.194 38.061 38.460 -0.341 0.000 0.973 166 Y HN 0.279 nan 8.280 nan 0.000 0.519 167 L N -0.521 120.715 121.223 0.022 0.000 2.083 167 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 167 L C 2.534 179.347 176.870 -0.094 0.000 1.083 167 L CA 2.026 56.864 54.840 -0.003 0.000 0.752 167 L CB -0.473 41.595 42.059 0.016 0.000 0.899 167 L HN 0.317 nan 8.230 nan 0.000 0.433 168 Q N -1.109 118.621 119.800 -0.116 0.000 2.226 168 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 168 Q C 1.569 177.312 176.000 -0.429 0.000 0.945 168 Q CA 0.840 56.473 55.803 -0.283 0.000 0.861 168 Q CB 0.213 28.736 28.738 -0.358 0.000 0.953 168 Q HN 0.482 nan 8.270 nan 0.000 0.490 169 Y N 0.118 120.405 120.300 -0.022 0.000 2.458 169 Y HA 0.227 4.777 4.550 -0.000 0.000 0.256 169 Y C 0.424 176.251 175.900 -0.121 0.000 1.159 169 Y CA -0.316 57.777 58.100 -0.012 0.000 1.261 169 Y CB 0.676 39.181 38.460 0.074 0.000 1.119 169 Y HN -0.013 nan 8.280 nan 0.000 0.524 170 K N 0.356 120.585 120.400 -0.284 0.000 1.844 170 K HA -0.310 4.010 4.320 -0.000 0.000 0.160 170 K C 0.866 177.119 176.600 -0.578 0.000 1.448 170 K CA 1.767 57.519 56.287 -0.892 0.000 0.446 170 K CB -1.392 30.825 32.500 -0.471 0.000 0.635 170 K HN 0.426 nan 8.250 nan 0.000 0.848 171 N N 0.894 119.468 118.700 -0.210 0.000 2.461 171 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 171 N C -0.020 175.581 175.510 0.152 0.000 1.134 171 N CA 0.773 53.939 53.050 0.193 0.000 0.878 171 N CB 0.161 38.773 38.487 0.208 0.000 0.972 171 N HN 0.160 nan 8.380 nan 0.000 0.456 172 V N 2.196 122.162 119.914 0.085 0.000 2.153 172 V HA 0.164 4.284 4.120 -0.000 0.000 0.250 172 V C 1.803 177.869 176.094 -0.047 0.000 1.334 172 V CA -0.351 61.974 62.300 0.042 0.000 1.249 172 V CB -0.265 31.590 31.823 0.055 0.000 1.371 172 V HN 0.241 nan 8.190 nan 0.000 0.498 173 R N 3.836 124.243 120.500 -0.155 0.000 2.105 173 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 173 R C -0.596 175.511 176.300 -0.322 0.000 1.135 173 R CA 1.700 57.520 56.100 -0.466 0.000 0.967 173 R CB -0.633 29.433 30.300 -0.390 0.000 0.861 173 R HN 0.496 nan 8.270 nan 0.000 0.442 174 P HA -0.128 nan 4.420 nan 0.000 0.216 174 P C 0.259 177.456 177.300 -0.172 0.000 1.150 174 P CA 1.334 64.342 63.100 -0.153 0.000 0.837 174 P CB -0.027 31.623 31.700 -0.085 0.000 0.786 175 D N -1.919 118.389 120.400 -0.153 0.000 2.178 175 D HA -0.184 4.456 4.640 -0.000 0.000 0.202 175 D C 1.871 177.856 176.300 -0.526 0.000 0.974 175 D CA 1.042 54.955 54.000 -0.145 0.000 0.841 175 D CB -0.914 39.958 40.800 0.120 0.000 0.953 175 D HN 0.320 nan 8.370 nan 0.000 0.478 176 Y N 1.163 120.875 120.300 -0.981 0.000 2.163 176 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 176 Y C 2.125 177.657 175.900 -0.614 0.000 1.136 176 Y CA 0.904 58.267 58.100 -1.228 0.000 1.147 176 Y CB -0.077 37.811 38.460 -0.952 0.000 0.987 176 Y HN -0.160 nan 8.280 nan 0.000 0.509 177 L N 1.503 122.314 121.223 -0.687 0.000 1.989 177 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 177 L C 2.505 179.207 176.870 -0.280 0.000 1.071 177 L CA 2.328 56.798 54.840 -0.616 0.000 0.749 177 L CB -1.396 40.454 42.059 -0.349 0.000 0.890 177 L HN 0.374 nan 8.230 nan 0.000 0.431 178 K N -0.131 120.210 120.400 -0.100 0.000 2.074 178 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 178 K C 2.003 178.658 176.600 0.093 0.000 1.048 178 K CA 1.708 58.049 56.287 0.090 0.000 0.926 178 K CB 0.058 32.571 32.500 0.021 0.000 0.713 178 K HN 0.258 nan 8.250 nan 0.000 0.444 179 A N 1.509 124.299 122.820 -0.049 0.000 1.872 179 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 179 A C 2.140 179.686 177.584 -0.065 0.000 1.187 179 A CA 1.278 53.345 52.037 0.049 0.000 0.614 179 A CB -0.579 18.514 19.000 0.155 0.000 0.826 179 A HN 0.479 nan 8.150 nan 0.000 0.442 180 I N -1.515 118.894 120.570 -0.269 0.000 2.399 180 I HA -0.299 3.871 4.170 -0.000 0.000 0.254 180 I C 2.057 177.961 176.117 -0.356 0.000 1.146 180 I CA 1.340 62.424 61.300 -0.361 0.000 1.412 180 I CB -0.120 37.489 38.000 -0.652 0.000 1.076 180 I HN 0.612 nan 8.210 nan 0.000 0.432 181 W N 0.959 122.144 121.300 -0.191 0.000 2.387 181 W HA -0.193 4.467 4.660 -0.000 0.000 0.272 181 W C 2.221 178.691 176.519 -0.081 0.000 1.224 181 W CA 0.635 57.924 57.345 -0.093 0.000 1.210 181 W CB -0.591 28.844 29.460 -0.042 0.000 1.125 181 W HN 0.194 nan 8.180 nan 0.000 0.572 182 N N 0.070 118.738 118.700 -0.052 0.000 2.459 182 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 182 N C 1.411 176.776 175.510 -0.242 0.000 1.046 182 N CA 1.705 54.603 53.050 -0.252 0.000 0.904 182 N CB -0.144 37.818 38.487 -0.876 0.000 0.964 182 N HN 0.264 nan 8.380 nan 0.000 0.444 183 V N -2.359 117.428 119.914 -0.212 0.000 3.380 183 V HA 0.307 4.427 4.120 -0.000 0.000 0.307 183 V C 0.521 176.500 176.094 -0.191 0.000 1.434 183 V CA -0.468 61.732 62.300 -0.167 0.000 1.075 183 V CB 0.022 31.757 31.823 -0.146 0.000 0.954 183 V HN -0.152 nan 8.190 nan 0.000 0.444 184 I N 3.544 123.987 120.570 -0.211 0.000 2.668 184 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 184 I C 0.554 176.445 176.117 -0.375 0.000 1.168 184 I CA 0.742 61.803 61.300 -0.399 0.000 1.424 184 I CB -0.047 37.598 38.000 -0.593 0.000 1.377 184 I HN 0.339 nan 8.210 nan 0.000 0.560 185 N N 6.579 125.083 118.700 -0.326 0.000 2.719 185 N HA 0.040 4.780 4.740 -0.000 0.000 0.243 185 N C 0.598 176.025 175.510 -0.138 0.000 1.104 185 N CA -0.246 52.715 53.050 -0.149 0.000 0.981 185 N CB 0.089 38.537 38.487 -0.064 0.000 1.290 185 N HN 0.437 nan 8.380 nan 0.000 0.513 186 W N 1.504 122.847 121.300 0.072 0.000 2.421 186 W HA -0.043 4.617 4.660 -0.000 0.000 0.270 186 W C 2.004 178.560 176.519 0.062 0.000 1.233 186 W CA 0.203 57.597 57.345 0.081 0.000 1.226 186 W CB 0.236 29.737 29.460 0.067 0.000 1.121 186 W HN 0.583 nan 8.180 nan 0.000 0.579 187 E N 0.729 121.069 120.200 0.233 0.000 2.077 187 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 187 E C 2.175 178.859 176.600 0.140 0.000 0.989 187 E CA 1.327 57.825 56.400 0.163 0.000 0.800 187 E CB -0.426 29.341 29.700 0.113 0.000 0.746 187 E HN 0.222 nan 8.360 nan 0.000 0.452 188 N N 0.283 119.049 118.700 0.111 0.000 2.142 188 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 188 N C 1.927 177.509 175.510 0.121 0.000 1.023 188 N CA 1.459 54.566 53.050 0.096 0.000 0.852 188 N CB 0.027 38.556 38.487 0.070 0.000 0.998 188 N HN 0.077 nan 8.380 nan 0.000 0.424 189 V N 1.113 121.105 119.914 0.130 0.000 2.392 189 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 189 V C 2.370 178.622 176.094 0.264 0.000 1.059 189 V CA 1.996 64.409 62.300 0.188 0.000 1.051 189 V CB -1.008 30.925 31.823 0.183 0.000 0.658 189 V HN 0.411 nan 8.190 nan 0.000 0.455 190 T N -0.552 114.162 114.554 0.266 0.000 2.777 190 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 190 T C 1.803 176.633 174.700 0.217 0.000 1.040 190 T CA 1.599 63.845 62.100 0.244 0.000 1.141 190 T CB -0.202 68.778 68.868 0.186 0.000 0.868 190 T HN 0.592 nan 8.240 nan 0.000 0.444 191 E N 1.005 121.297 120.200 0.153 0.000 2.038 191 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 191 E C 2.584 179.234 176.600 0.084 0.000 1.000 191 E CA 1.090 57.552 56.400 0.102 0.000 0.803 191 E CB -0.132 29.617 29.700 0.083 0.000 0.750 191 E HN 0.375 nan 8.360 nan 0.000 0.448 192 R N -0.228 120.335 120.500 0.104 0.000 2.091 192 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 192 R C 2.400 178.726 176.300 0.043 0.000 1.136 192 R CA 1.689 57.836 56.100 0.078 0.000 0.959 192 R CB -0.527 29.844 30.300 0.118 0.000 0.856 192 R HN 0.321 nan 8.270 nan 0.000 0.437 193 Y N 0.875 121.173 120.300 -0.003 0.000 2.181 193 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 193 Y C 2.160 177.952 175.900 -0.179 0.000 1.146 193 Y CA 1.496 59.542 58.100 -0.089 0.000 1.164 193 Y CB 0.027 38.479 38.460 -0.013 0.000 0.982 193 Y HN -0.073 nan 8.280 nan 0.000 0.515 194 M N 0.061 119.582 119.600 -0.131 0.000 2.296 194 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 194 M C 2.358 178.520 176.300 -0.230 0.000 1.064 194 M CA 1.312 56.493 55.300 -0.199 0.000 1.109 194 M CB -1.666 30.933 32.600 -0.002 0.000 1.396 194 M HN 0.486 nan 8.290 nan 0.000 0.430 195 A N -1.007 121.714 122.820 -0.165 0.000 2.121 195 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 195 A C 2.322 179.796 177.584 -0.183 0.000 1.154 195 A CA 1.184 53.145 52.037 -0.126 0.000 0.679 195 A CB -0.907 18.054 19.000 -0.065 0.000 0.795 195 A HN 0.574 nan 8.150 nan 0.000 0.458 196 C N -0.621 118.471 119.300 -0.346 0.000 2.533 196 C HA 0.095 4.555 4.460 -0.000 0.000 0.272 196 C C 2.475 177.225 174.990 -0.400 0.000 1.371 196 C CA 0.263 59.041 59.018 -0.401 0.000 1.758 196 C CB -0.471 26.775 27.740 -0.823 0.000 1.972 196 C HN 0.520 nan 8.230 nan 0.000 0.522 197 K N 1.569 121.701 120.400 -0.448 0.000 1.997 197 K HA 0.073 4.393 4.320 -0.000 0.000 0.212 197 K C 0.552 177.068 176.600 -0.140 0.000 1.033 197 K CA 0.680 56.789 56.287 -0.297 0.000 0.950 197 K CB -0.561 31.766 32.500 -0.288 0.000 0.751 197 K HN 0.484 nan 8.250 nan 0.000 0.444 198 K N 0.000 120.332 120.400 -0.114 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 198 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543