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 2f4n_1_B DATA FIRST_RESID 11 DATA SEQUENCE ILDIITLTTD FGTNEGYVGA XKGRILNILK KYNKDAKIID ISHEIKPFNI DATA SEQUENCE YHGAYVLLTA IPYFPPSVHV AVIDPTXXXX RKSIVIETKS GYYLVGPDNG DATA SEQUENCE LFTYVAEKLG IKRIIKIDEE RXXXXXXXXX RDVYAVVGAE ILINNGYDGE DATA SEQUENCE ELDEXVKIDE TKKRVIHIDR FGNIITNIKK DEVTXXYYDT IXIKIRHKNG DATA SEQUENCE IEKIIKCKFV KSYFEEKNNF ICLINSEGFL EISKFXDNAS KLLNVDYLDE DATA SEQUENCE IEIE 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.109 176.117 -0.014 0.000 1.063 11 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 11 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 12 L N 5.068 126.282 121.223 -0.016 0.000 2.477 12 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 12 L C 0.504 177.355 176.870 -0.031 0.000 1.157 12 L CA 0.630 55.451 54.840 -0.032 0.000 0.889 12 L CB 0.491 42.525 42.059 -0.042 0.000 1.158 12 L HN 0.643 nan 8.230 nan 0.000 0.473 13 D N 1.933 122.317 120.400 -0.027 0.000 2.457 13 D HA 0.252 4.892 4.640 -0.001 0.000 0.254 13 D C -0.250 176.050 176.300 0.000 0.000 1.097 13 D CA 0.219 54.215 54.000 -0.007 0.000 0.870 13 D CB 0.696 41.502 40.800 0.010 0.000 1.253 13 D HN 0.228 nan 8.370 nan 0.000 0.500 14 I N 1.226 121.789 120.570 -0.012 0.000 2.509 14 I HA 0.394 4.564 4.170 -0.001 0.000 0.293 14 I C -0.831 175.230 176.117 -0.092 0.000 1.020 14 I CA -0.793 60.506 61.300 -0.001 0.000 1.088 14 I CB 2.409 40.468 38.000 0.100 0.000 1.267 14 I HN -0.133 nan 8.210 nan 0.000 0.430 15 I N 5.118 125.646 120.570 -0.070 0.000 2.466 15 I HA 0.560 4.729 4.170 -0.001 0.000 0.289 15 I C -0.477 175.601 176.117 -0.064 0.000 1.026 15 I CA -0.081 61.153 61.300 -0.111 0.000 1.078 15 I CB 1.427 39.381 38.000 -0.077 0.000 1.249 15 I HN 0.760 nan 8.210 nan 0.000 0.429 16 T N 5.713 120.224 114.554 -0.071 0.000 2.918 16 T HA 0.691 5.040 4.350 -0.001 0.000 0.286 16 T C -0.692 174.005 174.700 -0.005 0.000 1.026 16 T CA -0.795 61.288 62.100 -0.028 0.000 1.031 16 T CB 1.721 70.541 68.868 -0.080 0.000 1.046 16 T HN 0.457 nan 8.240 nan 0.000 0.479 17 L N 1.586 122.800 121.223 -0.014 0.000 2.362 17 L HA 0.651 4.991 4.340 -0.001 0.000 0.275 17 L C -0.430 176.333 176.870 -0.178 0.000 0.998 17 L CA -0.848 53.981 54.840 -0.018 0.000 0.820 17 L CB 2.517 44.654 42.059 0.130 0.000 1.270 17 L HN 0.815 nan 8.230 nan 0.000 0.415 18 T N 0.876 115.300 114.554 -0.216 0.000 3.050 18 T HA 0.517 4.866 4.350 -0.001 0.000 0.310 18 T C -0.261 174.224 174.700 -0.357 0.000 0.978 18 T CA -0.562 61.331 62.100 -0.345 0.000 1.013 18 T CB 1.665 70.375 68.868 -0.263 0.000 1.000 18 T HN 0.806 nan 8.240 nan 0.000 0.447 19 T N -0.835 113.490 114.554 -0.382 0.000 2.804 19 T HA 0.647 4.997 4.350 -0.001 0.000 0.290 19 T C -0.852 173.654 174.700 -0.322 0.000 1.099 19 T CA -0.785 61.013 62.100 -0.503 0.000 1.011 19 T CB 2.024 70.239 68.868 -1.089 0.000 1.291 19 T HN 0.376 nan 8.240 nan 0.000 0.523 20 D N -0.273 119.964 120.400 -0.272 0.000 2.696 20 D HA 0.193 4.832 4.640 -0.001 0.000 0.269 20 D C 0.372 176.764 176.300 0.154 0.000 1.319 20 D CA -0.536 53.409 54.000 -0.091 0.000 0.826 20 D CB -0.378 40.324 40.800 -0.163 0.000 1.086 20 D HN 0.330 nan 8.370 nan 0.000 0.481 21 F N 2.052 122.011 119.950 0.016 0.000 2.234 21 F HA 0.335 4.862 4.527 -0.001 0.000 0.296 21 F C 2.011 177.852 175.800 0.069 0.000 1.089 21 F CA 0.720 58.767 58.000 0.079 0.000 1.343 21 F CB -0.859 38.226 39.000 0.140 0.000 1.040 21 F HN 0.317 nan 8.300 nan 0.000 0.498 22 G N -0.174 108.770 108.800 0.240 0.000 2.728 22 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.294 22 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.294 22 G C 0.353 175.308 174.900 0.092 0.000 1.342 22 G CA -0.108 45.071 45.100 0.131 0.000 0.866 22 G HN 0.236 nan 8.290 nan 0.000 0.534 23 T N -1.417 113.160 114.554 0.039 0.000 3.040 23 T HA 0.233 4.583 4.350 -0.001 0.000 0.266 23 T C 1.524 176.202 174.700 -0.038 0.000 1.005 23 T CA 0.698 62.796 62.100 -0.003 0.000 0.906 23 T CB 0.316 69.191 68.868 0.012 0.000 1.082 23 T HN 0.646 nan 8.240 nan 0.000 0.531 24 N N 0.968 119.645 118.700 -0.039 0.000 2.331 24 N HA -0.037 4.702 4.740 -0.001 0.000 0.180 24 N C 0.208 175.640 175.510 -0.129 0.000 1.019 24 N CA 0.950 53.963 53.050 -0.061 0.000 0.881 24 N CB 0.364 38.827 38.487 -0.039 0.000 0.972 24 N HN 0.394 nan 8.380 nan 0.000 0.435 25 E N -1.936 118.139 120.200 -0.208 0.000 2.446 25 E HA 0.453 4.802 4.350 -0.001 0.000 0.251 25 E C 0.372 176.754 176.600 -0.363 0.000 1.087 25 E CA -0.476 55.669 56.400 -0.427 0.000 0.937 25 E CB 1.014 30.168 29.700 -0.909 0.000 1.254 25 E HN 0.135 nan 8.360 nan 0.000 0.479 26 G N -0.724 107.801 108.800 -0.458 0.000 3.575 26 G HA2 0.002 3.962 3.960 -0.001 0.000 0.273 26 G HA3 0.002 3.962 3.960 -0.001 0.000 0.273 26 G C 0.063 174.903 174.900 -0.100 0.000 1.053 26 G CA -0.124 44.847 45.100 -0.215 0.000 0.803 26 G HN 0.272 nan 8.290 nan 0.000 0.528 27 Y N 0.963 121.233 120.300 -0.049 0.000 2.097 27 Y HA -0.158 4.392 4.550 -0.001 0.000 0.282 27 Y C 2.809 178.753 175.900 0.074 0.000 1.152 27 Y CA 0.619 58.682 58.100 -0.062 0.000 1.136 27 Y CB -1.110 37.175 38.460 -0.292 0.000 0.975 27 Y HN 0.075 nan 8.280 nan 0.000 0.498 28 V N 0.109 120.189 119.914 0.277 0.000 2.282 28 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 28 V C 2.587 178.694 176.094 0.023 0.000 1.057 28 V CA 2.142 64.487 62.300 0.075 0.000 1.032 28 V CB -1.498 30.154 31.823 -0.286 0.000 0.645 28 V HN 0.603 nan 8.190 nan 0.000 0.447 29 G N -0.594 108.211 108.800 0.007 0.000 2.422 29 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.218 29 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.218 29 G C 0.942 175.862 174.900 0.035 0.000 1.146 29 G CA 0.765 45.869 45.100 0.007 0.000 0.769 29 G HN 0.720 nan 8.290 nan 0.000 0.547 33 G N 2.075 110.895 108.800 0.032 0.000 2.433 33 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.216 33 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.216 33 G C 1.436 176.351 174.900 0.024 0.000 1.186 33 G CA 1.572 46.688 45.100 0.026 0.000 0.779 33 G HN 0.082 nan 8.290 nan 0.000 0.543 34 R N 0.779 121.295 120.500 0.027 0.000 2.113 34 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 34 R C 2.579 178.884 176.300 0.008 0.000 1.129 34 R CA 1.753 57.864 56.100 0.020 0.000 0.915 34 R CB -1.077 29.238 30.300 0.025 0.000 0.837 34 R HN 0.402 nan 8.270 nan 0.000 0.430 35 I N 0.229 120.804 120.570 0.008 0.000 2.113 35 I HA -0.358 3.812 4.170 -0.001 0.000 0.242 35 I C 2.172 178.283 176.117 -0.011 0.000 1.057 35 I CA 1.434 62.729 61.300 -0.009 0.000 1.314 35 I CB -0.455 37.545 38.000 0.001 0.000 1.022 35 I HN 0.219 nan 8.210 nan 0.000 0.408 36 L N 0.670 121.896 121.223 0.005 0.000 2.079 36 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 36 L C 2.106 178.984 176.870 0.014 0.000 1.081 36 L CA 1.862 56.708 54.840 0.010 0.000 0.752 36 L CB -1.183 40.887 42.059 0.018 0.000 0.896 36 L HN 0.312 nan 8.230 nan 0.000 0.433 37 N N -0.658 118.051 118.700 0.016 0.000 2.062 37 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 37 N C 2.021 177.552 175.510 0.034 0.000 1.042 37 N CA 1.364 54.430 53.050 0.027 0.000 0.845 37 N CB -0.051 38.451 38.487 0.026 0.000 1.024 37 N HN 0.275 nan 8.380 nan 0.000 0.424 38 I N 0.944 121.515 120.570 0.002 0.000 2.118 38 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 38 I C 2.097 178.182 176.117 -0.053 0.000 1.070 38 I CA 0.917 62.188 61.300 -0.049 0.000 1.327 38 I CB -0.268 37.645 38.000 -0.145 0.000 1.034 38 I HN 0.244 nan 8.210 nan 0.000 0.405 39 L N 1.200 122.394 121.223 -0.049 0.000 2.042 39 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 39 L C 2.871 179.777 176.870 0.059 0.000 1.076 39 L CA 2.546 57.375 54.840 -0.018 0.000 0.749 39 L CB -1.358 40.690 42.059 -0.017 0.000 0.893 39 L HN 0.258 nan 8.230 nan 0.000 0.432 40 K N -0.393 120.045 120.400 0.063 0.000 2.217 40 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 40 K C 2.201 178.869 176.600 0.113 0.000 1.051 40 K CA 1.480 57.811 56.287 0.073 0.000 0.952 40 K CB -0.667 31.863 32.500 0.050 0.000 0.736 40 K HN 0.403 nan 8.250 nan 0.000 0.453 41 K N -1.156 119.354 120.400 0.184 0.000 2.288 41 K HA -0.035 4.284 4.320 -0.001 0.000 0.201 41 K C 0.357 177.114 176.600 0.262 0.000 1.048 41 K CA 0.982 57.406 56.287 0.229 0.000 0.956 41 K CB 0.025 32.711 32.500 0.309 0.000 0.746 41 K HN 0.504 nan 8.250 nan 0.000 0.461 42 Y N 0.290 120.589 120.300 -0.001 0.000 2.612 42 Y HA 0.213 4.762 4.550 -0.001 0.000 0.250 42 Y C 0.031 175.929 175.900 -0.003 0.000 1.175 42 Y CA -1.076 57.022 58.100 -0.003 0.000 1.205 42 Y CB 0.045 38.502 38.460 -0.005 0.000 1.201 42 Y HN 0.073 nan 8.280 nan 0.000 0.532 43 N N 1.743 120.528 118.700 0.142 0.000 2.714 43 N HA -0.238 4.501 4.740 -0.001 0.000 0.252 43 N C -0.526 175.027 175.510 0.072 0.000 1.014 43 N CA 0.527 53.624 53.050 0.079 0.000 0.735 43 N CB -0.525 37.990 38.487 0.047 0.000 0.924 43 N HN 0.285 nan 8.380 nan 0.000 0.540 44 K N 1.359 121.803 120.400 0.073 0.000 2.316 44 K HA 0.289 4.609 4.320 -0.001 0.000 0.267 44 K C -1.025 175.588 176.600 0.023 0.000 1.025 44 K CA -0.765 55.547 56.287 0.042 0.000 0.896 44 K CB 0.785 33.301 32.500 0.027 0.000 1.124 44 K HN 0.099 nan 8.250 nan 0.000 0.451 45 D N 3.162 123.573 120.400 0.020 0.000 2.277 45 D HA 0.529 5.168 4.640 -0.001 0.000 0.249 45 D C -1.214 175.092 176.300 0.010 0.000 1.134 45 D CA 0.126 54.136 54.000 0.016 0.000 0.863 45 D CB 1.241 42.052 40.800 0.018 0.000 1.143 45 D HN 0.649 nan 8.370 nan 0.000 0.458 46 A N 3.538 126.363 122.820 0.009 0.000 2.606 46 A HA 0.536 4.856 4.320 -0.001 0.000 0.293 46 A C -0.947 176.647 177.584 0.018 0.000 1.082 46 A CA -0.817 51.224 52.037 0.006 0.000 0.685 46 A CB 1.386 20.379 19.000 -0.011 0.000 1.284 46 A HN 0.464 nan 8.150 nan 0.000 0.408 47 K N 0.845 121.261 120.400 0.027 0.000 2.185 47 K HA 0.634 4.954 4.320 -0.001 0.000 0.269 47 K C -1.149 175.478 176.600 0.045 0.000 0.987 47 K CA -0.210 56.104 56.287 0.045 0.000 0.865 47 K CB 1.556 34.096 32.500 0.067 0.000 1.090 47 K HN 0.572 nan 8.250 nan 0.000 0.450 48 I N 4.922 125.521 120.570 0.049 0.000 2.321 48 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 48 I C -0.384 175.779 176.117 0.077 0.000 0.998 48 I CA -0.704 60.626 61.300 0.050 0.000 1.227 48 I CB 0.852 38.879 38.000 0.045 0.000 1.368 48 I HN 0.320 nan 8.210 nan 0.000 0.466 49 I N 5.105 125.726 120.570 0.085 0.000 2.465 49 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 49 I C -0.361 175.811 176.117 0.092 0.000 1.014 49 I CA -0.581 60.793 61.300 0.123 0.000 1.093 49 I CB 1.874 40.007 38.000 0.222 0.000 1.267 49 I HN 0.448 nan 8.210 nan 0.000 0.431 50 D N 6.106 126.567 120.400 0.101 0.000 2.249 50 D HA 0.383 5.023 4.640 -0.001 0.000 0.246 50 D C 1.071 177.371 176.300 -0.000 0.000 1.114 50 D CA -0.140 53.889 54.000 0.050 0.000 0.854 50 D CB 2.687 43.553 40.800 0.110 0.000 1.132 50 D HN 0.365 nan 8.370 nan 0.000 0.461 51 I N 0.359 120.863 120.570 -0.111 0.000 2.681 51 I HA -0.033 4.137 4.170 -0.001 0.000 0.247 51 I C 0.894 176.925 176.117 -0.143 0.000 1.091 51 I CA 0.500 61.760 61.300 -0.068 0.000 1.442 51 I CB 0.440 38.385 38.000 -0.093 0.000 1.219 51 I HN 0.231 nan 8.210 nan 0.000 0.451 52 S N -0.960 114.541 115.700 -0.332 0.000 2.579 52 S HA 0.302 4.772 4.470 -0.001 0.000 0.290 52 S C -0.678 173.579 174.600 -0.572 0.000 1.123 52 S CA -0.614 57.390 58.200 -0.327 0.000 0.894 52 S CB 0.624 63.718 63.200 -0.175 0.000 1.095 52 S HN 0.253 nan 8.310 nan 0.000 0.450 53 H N 2.441 121.465 119.070 -0.076 0.000 2.662 53 H HA 0.361 4.917 4.556 -0.001 0.000 0.268 53 H C -0.104 175.187 175.328 -0.063 0.000 1.152 53 H CA -0.151 55.840 56.048 -0.096 0.000 1.072 53 H CB 0.767 30.501 29.762 -0.047 0.000 1.660 53 H HN 0.551 nan 8.280 nan 0.000 0.584 54 E N 0.912 121.104 120.200 -0.014 0.000 2.569 54 E HA 0.132 4.482 4.350 -0.001 0.000 0.205 54 E C 0.582 177.173 176.600 -0.015 0.000 1.006 54 E CA -0.274 56.138 56.400 0.019 0.000 0.985 54 E CB 0.874 30.605 29.700 0.052 0.000 1.060 54 E HN 0.252 nan 8.360 nan 0.000 0.460 55 I N 1.858 122.321 120.570 -0.179 0.000 2.710 55 I HA -0.048 4.121 4.170 -0.001 0.000 0.286 55 I C 0.967 177.025 176.117 -0.099 0.000 1.181 55 I CA -0.046 61.009 61.300 -0.408 0.000 1.430 55 I CB 0.033 37.752 38.000 -0.469 0.000 1.367 55 I HN -0.227 nan 8.210 nan 0.000 0.577 56 K N 7.314 127.817 120.400 0.172 0.000 2.472 56 K HA 0.073 4.392 4.320 -0.001 0.000 0.280 56 K C -2.238 174.349 176.600 -0.022 0.000 1.028 56 K CA -1.251 55.116 56.287 0.132 0.000 1.045 56 K CB -0.360 32.255 32.500 0.191 0.000 0.902 56 K HN 0.317 nan 8.250 nan 0.000 0.478 57 P HA -0.174 nan 4.420 nan 0.000 0.255 57 P C -0.592 176.531 177.300 -0.296 0.000 1.141 57 P CA 0.821 63.694 63.100 -0.378 0.000 0.767 57 P CB -0.068 31.448 31.700 -0.306 0.000 0.726 58 F N -0.128 119.827 119.950 0.008 0.000 2.656 58 F HA -0.242 4.285 4.527 -0.001 0.000 0.381 58 F C 0.886 176.661 175.800 -0.041 0.000 0.603 58 F CA 0.397 58.389 58.000 -0.014 0.000 1.335 58 F CB -1.881 37.120 39.000 0.002 0.000 1.836 58 F HN 0.322 nan 8.300 nan 0.000 0.290 59 N N 2.317 121.047 118.700 0.049 0.000 2.415 59 N HA 0.288 5.028 4.740 -0.001 0.000 0.250 59 N C 1.275 176.748 175.510 -0.063 0.000 1.127 59 N CA 0.404 53.453 53.050 -0.003 0.000 0.945 59 N CB 0.289 38.706 38.487 -0.116 0.000 1.196 59 N HN 0.550 nan 8.380 nan 0.000 0.499 60 I N 1.044 121.535 120.570 -0.133 0.000 2.761 60 I HA -0.108 4.061 4.170 -0.001 0.000 0.261 60 I C 0.785 176.694 176.117 -0.347 0.000 1.198 60 I CA 0.713 61.824 61.300 -0.315 0.000 1.482 60 I CB -0.305 37.427 38.000 -0.447 0.000 1.100 60 I HN 0.240 nan 8.210 nan 0.000 0.445 61 Y N 1.131 121.411 120.300 -0.034 0.000 2.163 61 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 61 Y C 2.854 178.884 175.900 0.217 0.000 1.136 61 Y CA 2.124 60.283 58.100 0.098 0.000 1.147 61 Y CB -1.015 37.566 38.460 0.201 0.000 0.987 61 Y HN 0.274 nan 8.280 nan 0.000 0.509 62 H N -0.522 118.651 119.070 0.171 0.000 2.290 62 H HA -0.155 4.401 4.556 -0.001 0.000 0.298 62 H C 2.468 177.820 175.328 0.039 0.000 1.087 62 H CA 0.912 57.065 56.048 0.176 0.000 1.291 62 H CB -0.418 29.375 29.762 0.053 0.000 1.369 62 H HN 0.423 nan 8.280 nan 0.000 0.492 63 G N 0.233 108.974 108.800 -0.097 0.000 2.446 63 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 63 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 63 G C 1.891 176.690 174.900 -0.168 0.000 1.168 63 G CA 0.995 45.950 45.100 -0.241 0.000 0.771 63 G HN 0.592 nan 8.290 nan 0.000 0.551 64 A N -0.093 122.634 122.820 -0.155 0.000 1.908 64 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 64 A C 2.259 179.905 177.584 0.104 0.000 1.181 64 A CA 1.858 53.793 52.037 -0.171 0.000 0.627 64 A CB -0.731 18.018 19.000 -0.419 0.000 0.818 64 A HN 0.493 nan 8.150 nan 0.000 0.445 65 Y N 0.144 120.511 120.300 0.113 0.000 2.242 65 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 65 Y C 2.369 178.267 175.900 -0.005 0.000 1.137 65 Y CA 1.743 59.898 58.100 0.092 0.000 1.181 65 Y CB -0.053 38.349 38.460 -0.096 0.000 0.989 65 Y HN 0.080 nan 8.280 nan 0.000 0.527 66 V N 0.017 119.991 119.914 0.099 0.000 2.453 66 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 66 V C 2.291 178.368 176.094 -0.029 0.000 1.048 66 V CA 1.686 64.004 62.300 0.030 0.000 1.049 66 V CB -0.587 31.221 31.823 -0.025 0.000 0.672 66 V HN 0.402 nan 8.190 nan 0.000 0.457 67 L N -0.614 120.579 121.223 -0.050 0.000 2.056 67 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 67 L C 2.424 179.289 176.870 -0.009 0.000 1.078 67 L CA 1.217 56.032 54.840 -0.042 0.000 0.749 67 L CB -0.555 41.478 42.059 -0.045 0.000 0.901 67 L HN 0.357 nan 8.230 nan 0.000 0.433 68 L N -0.767 120.457 121.223 0.001 0.000 2.131 68 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 68 L C 2.239 179.103 176.870 -0.011 0.000 1.092 68 L CA 1.954 56.800 54.840 0.009 0.000 0.759 68 L CB -0.668 41.408 42.059 0.028 0.000 0.903 68 L HN 0.108 nan 8.230 nan 0.000 0.435 69 T N -0.724 113.796 114.554 -0.057 0.000 2.978 69 T HA 0.110 4.459 4.350 -0.001 0.000 0.262 69 T C 1.736 176.499 174.700 0.104 0.000 1.063 69 T CA 1.003 63.103 62.100 0.000 0.000 1.140 69 T CB -0.097 68.747 68.868 -0.041 0.000 0.886 69 T HN 0.493 nan 8.240 nan 0.000 0.470 70 A N 0.762 123.649 122.820 0.111 0.000 1.920 70 A HA 0.301 4.621 4.320 -0.001 0.000 0.209 70 A C 2.159 179.967 177.584 0.373 0.000 1.229 70 A CA 0.186 52.352 52.037 0.215 0.000 0.671 70 A CB -0.529 18.581 19.000 0.183 0.000 0.886 70 A HN 0.388 nan 8.150 nan 0.000 0.461 71 I N 0.504 121.158 120.570 0.140 0.000 2.118 71 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 71 I C -0.717 175.489 176.117 0.148 0.000 1.070 71 I CA 1.713 63.011 61.300 -0.002 0.000 1.327 71 I CB -1.147 36.665 38.000 -0.313 0.000 1.034 71 I HN 0.189 nan 8.210 nan 0.000 0.405 72 P HA -0.189 nan 4.420 nan 0.000 0.224 72 P C 0.846 178.036 177.300 -0.184 0.000 1.142 72 P CA 1.482 64.491 63.100 -0.152 0.000 0.778 72 P CB -0.155 31.406 31.700 -0.232 0.000 0.764 73 Y N -3.269 117.104 120.300 0.123 0.000 2.500 73 Y HA 0.183 4.733 4.550 -0.001 0.000 0.270 73 Y C 1.060 176.978 175.900 0.030 0.000 1.134 73 Y CA -0.207 57.919 58.100 0.043 0.000 1.293 73 Y CB -0.496 37.931 38.460 -0.055 0.000 1.063 73 Y HN -0.157 nan 8.280 nan 0.000 0.534 74 F N 2.252 122.340 119.950 0.229 0.000 2.370 74 F HA 0.332 4.859 4.527 -0.001 0.000 0.324 74 F C -1.577 174.371 175.800 0.247 0.000 1.116 74 F CA -2.557 55.588 58.000 0.242 0.000 1.123 74 F CB 0.168 39.355 39.000 0.311 0.000 1.238 74 F HN -0.181 nan 8.300 nan 0.000 0.536 75 P HA 0.222 nan 4.420 nan 0.000 0.289 75 P C -2.764 174.493 177.300 -0.072 0.000 1.299 75 P CA -1.701 61.475 63.100 0.127 0.000 0.766 75 P CB -0.164 31.578 31.700 0.070 0.000 1.226 76 P HA 0.031 nan 4.420 nan 0.000 0.262 76 P C -0.160 176.916 177.300 -0.373 0.000 1.182 76 P CA 1.089 63.715 63.100 -0.791 0.000 0.761 76 P CB 0.064 31.483 31.700 -0.468 0.000 0.795 77 S N 1.130 116.609 115.700 -0.368 0.000 2.694 77 S HA 0.487 4.957 4.470 -0.001 0.000 0.273 77 S C -1.009 173.348 174.600 -0.404 0.000 1.180 77 S CA -0.864 57.188 58.200 -0.247 0.000 0.864 77 S CB 0.421 63.530 63.200 -0.151 0.000 1.198 77 S HN 0.059 nan 8.310 nan 0.000 0.499 78 V N 2.389 122.011 119.914 -0.486 0.000 2.427 78 V HA 0.567 4.687 4.120 -0.001 0.000 0.286 78 V C -0.958 174.695 176.094 -0.735 0.000 1.034 78 V CA -0.373 61.653 62.300 -0.456 0.000 0.893 78 V CB 1.076 32.766 31.823 -0.222 0.000 0.982 78 V HN 0.892 nan 8.190 nan 0.000 0.452 79 H N 3.205 122.248 119.070 -0.045 0.000 2.860 79 H HA 0.422 4.977 4.556 -0.001 0.000 0.312 79 H C -0.813 174.512 175.328 -0.004 0.000 0.995 79 H CA -0.489 55.523 56.048 -0.061 0.000 1.311 79 H CB 1.768 31.496 29.762 -0.057 0.000 1.478 79 H HN 0.401 nan 8.280 nan 0.000 0.508 80 V N 2.269 122.224 119.914 0.069 0.000 2.432 80 V HA 0.571 4.691 4.120 -0.001 0.000 0.275 80 V C 0.534 176.637 176.094 0.015 0.000 1.043 80 V CA -0.635 61.694 62.300 0.048 0.000 0.925 80 V CB 1.091 32.923 31.823 0.016 0.000 0.985 80 V HN 0.882 nan 8.190 nan 0.000 0.466 81 A N 4.794 127.602 122.820 -0.019 0.000 2.375 81 A HA 0.757 5.077 4.320 -0.001 0.000 0.291 81 A C -0.889 176.461 177.584 -0.390 0.000 1.160 81 A CA -0.459 51.448 52.037 -0.217 0.000 0.747 81 A CB 1.521 20.320 19.000 -0.336 0.000 1.170 81 A HN 0.649 nan 8.150 nan 0.000 0.458 82 V N 4.050 123.735 119.914 -0.381 0.000 2.293 82 V HA 0.510 4.629 4.120 -0.001 0.000 0.275 82 V C -0.666 175.268 176.094 -0.267 0.000 1.021 82 V CA 0.024 62.116 62.300 -0.347 0.000 0.815 82 V CB 0.075 31.805 31.823 -0.155 0.000 1.025 82 V HN 0.707 nan 8.190 nan 0.000 0.448 83 I N 3.803 124.237 120.570 -0.227 0.000 2.590 83 I HA 0.486 4.656 4.170 -0.001 0.000 0.283 83 I C -1.261 174.804 176.117 -0.088 0.000 1.154 83 I CA 0.036 61.243 61.300 -0.155 0.000 1.067 83 I CB 1.981 39.838 38.000 -0.239 0.000 1.243 83 I HN 0.467 nan 8.210 nan 0.000 0.451 84 D N 8.332 128.756 120.400 0.041 0.000 2.591 84 D HA 0.209 4.848 4.640 -0.001 0.000 0.222 84 D C -2.555 173.875 176.300 0.218 0.000 1.360 84 D CA -1.074 52.977 54.000 0.085 0.000 0.967 84 D CB 3.267 44.112 40.800 0.075 0.000 1.456 84 D HN 0.171 nan 8.370 nan 0.000 0.588 85 P HA 0.111 nan 4.420 nan 0.000 0.238 85 P C -0.487 176.836 177.300 0.038 0.000 1.649 85 P CA 0.259 63.484 63.100 0.209 0.000 0.960 85 P CB -0.047 31.688 31.700 0.057 0.000 1.911 92 K N 1.476 121.907 120.400 0.053 0.000 2.350 92 K HA 0.623 4.943 4.320 -0.001 0.000 0.279 92 K C 0.271 176.933 176.600 0.103 0.000 1.027 92 K CA 0.348 56.673 56.287 0.065 0.000 0.969 92 K CB 0.208 32.739 32.500 0.052 0.000 0.954 92 K HN 1.964 nan 8.250 nan 0.000 0.474 93 S N 0.358 116.131 115.700 0.122 0.000 2.546 93 S HA 0.770 5.239 4.470 -0.001 0.000 0.272 93 S C -0.308 174.392 174.600 0.167 0.000 1.140 93 S CA -0.470 57.850 58.200 0.200 0.000 0.920 93 S CB 0.265 63.641 63.200 0.294 0.000 1.083 93 S HN 1.174 nan 8.310 nan 0.000 0.476 94 I N -1.130 119.541 120.570 0.169 0.000 3.294 94 I HA 0.942 5.112 4.170 -0.001 0.000 0.311 94 I C -1.499 174.665 176.117 0.080 0.000 1.111 94 I CA -1.586 59.786 61.300 0.120 0.000 0.976 94 I CB 1.928 39.985 38.000 0.096 0.000 1.260 94 I HN 0.435 nan 8.210 nan 0.000 0.474 95 V N 2.999 122.940 119.914 0.044 0.000 2.482 95 V HA 0.490 4.610 4.120 -0.001 0.000 0.295 95 V C -0.259 175.846 176.094 0.019 0.000 1.026 95 V CA -0.255 62.036 62.300 -0.016 0.000 0.856 95 V CB 1.634 33.403 31.823 -0.089 0.000 1.001 95 V HN 0.483 nan 8.190 nan 0.000 0.424 96 I N 3.429 123.953 120.570 -0.076 0.000 2.460 96 I HA 0.690 4.860 4.170 -0.001 0.000 0.298 96 I C 0.476 176.512 176.117 -0.134 0.000 0.989 96 I CA -0.280 60.960 61.300 -0.100 0.000 1.173 96 I CB 1.879 39.763 38.000 -0.194 0.000 1.338 96 I HN 0.768 nan 8.210 nan 0.000 0.456 97 E N 3.946 124.057 120.200 -0.148 0.000 2.158 97 E HA 0.585 4.935 4.350 -0.001 0.000 0.271 97 E C -0.685 175.789 176.600 -0.209 0.000 0.911 97 E CA -0.717 55.490 56.400 -0.321 0.000 0.767 97 E CB 1.669 31.222 29.700 -0.245 0.000 1.120 97 E HN 0.607 nan 8.360 nan 0.000 0.405 98 T N 2.090 116.519 114.554 -0.209 0.000 2.934 98 T HA 0.244 4.594 4.350 -0.001 0.000 0.283 98 T C 1.291 175.958 174.700 -0.056 0.000 1.005 98 T CA -0.570 61.476 62.100 -0.091 0.000 1.041 98 T CB 1.105 69.962 68.868 -0.018 0.000 1.042 98 T HN 0.563 nan 8.240 nan 0.000 0.505 99 K N 1.034 121.418 120.400 -0.027 0.000 2.059 99 K HA -0.109 4.211 4.320 -0.001 0.000 0.212 99 K C 2.086 178.694 176.600 0.013 0.000 1.050 99 K CA 1.424 57.704 56.287 -0.012 0.000 0.927 99 K CB -0.200 32.296 32.500 -0.008 0.000 0.714 99 K HN 0.297 nan 8.250 nan 0.000 0.447 100 S N -0.628 115.117 115.700 0.075 0.000 2.607 100 S HA 0.078 4.548 4.470 -0.001 0.000 0.224 100 S C 0.732 175.360 174.600 0.047 0.000 0.969 100 S CA 0.675 58.939 58.200 0.106 0.000 0.927 100 S CB 0.429 63.764 63.200 0.225 0.000 0.772 100 S HN 0.616 nan 8.310 nan 0.000 0.533 101 G N 0.803 109.602 108.800 -0.002 0.000 2.207 101 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 101 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 101 G C -0.418 174.348 174.900 -0.222 0.000 1.053 101 G CA -0.576 44.439 45.100 -0.142 0.000 0.764 101 G HN 0.435 nan 8.290 nan 0.000 0.495 102 Y N -0.684 119.464 120.300 -0.253 0.000 2.361 102 Y HA 0.658 5.208 4.550 -0.001 0.000 0.332 102 Y C 0.385 176.064 175.900 -0.368 0.000 1.101 102 Y CA -0.902 57.093 58.100 -0.174 0.000 1.137 102 Y CB 1.171 39.605 38.460 -0.043 0.000 1.207 102 Y HN 0.217 nan 8.280 nan 0.000 0.463 103 Y N 3.327 123.627 120.300 -0.000 0.000 2.328 103 Y HA 0.477 5.027 4.550 -0.001 0.000 0.337 103 Y C -0.651 175.145 175.900 -0.173 0.000 0.966 103 Y CA -0.762 57.278 58.100 -0.099 0.000 1.136 103 Y CB 1.043 39.426 38.460 -0.129 0.000 1.170 103 Y HN 0.330 nan 8.280 nan 0.000 0.470 104 L N 5.508 126.626 121.223 -0.175 0.000 2.283 104 L HA 0.473 4.812 4.340 -0.001 0.000 0.281 104 L C -0.771 175.832 176.870 -0.445 0.000 1.033 104 L CA -0.827 53.693 54.840 -0.534 0.000 0.848 104 L CB 0.549 41.883 42.059 -1.209 0.000 1.226 104 L HN 0.335 nan 8.230 nan 0.000 0.429 105 V N 2.422 122.242 119.914 -0.157 0.000 2.546 105 V HA 0.900 5.019 4.120 -0.001 0.000 0.284 105 V C 0.730 176.894 176.094 0.118 0.000 1.050 105 V CA -0.060 62.228 62.300 -0.021 0.000 0.981 105 V CB 1.155 32.971 31.823 -0.011 0.000 0.990 105 V HN 0.969 nan 8.190 nan 0.000 0.474 106 G N 5.166 114.007 108.800 0.067 0.000 2.356 106 G HA2 0.270 4.229 3.960 -0.001 0.000 0.300 106 G HA3 0.270 4.229 3.960 -0.001 0.000 0.300 106 G C -3.420 171.439 174.900 -0.067 0.000 1.331 106 G CA -0.695 44.240 45.100 -0.274 0.000 0.905 106 G HN 0.559 nan 8.290 nan 0.000 0.587 107 P HA 0.253 nan 4.420 nan 0.000 0.272 107 P C -0.821 176.510 177.300 0.051 0.000 1.240 107 P CA 0.256 63.389 63.100 0.055 0.000 0.791 107 P CB 1.120 32.822 31.700 0.003 0.000 0.978 108 D N -0.085 120.355 120.400 0.067 0.000 2.622 108 D HA 0.130 4.770 4.640 -0.001 0.000 0.262 108 D C 0.523 176.826 176.300 0.005 0.000 1.189 108 D CA -0.360 53.670 54.000 0.050 0.000 0.985 108 D CB -1.176 39.663 40.800 0.065 0.000 0.994 108 D HN 0.343 nan 8.370 nan 0.000 0.513 109 N N 1.075 119.747 118.700 -0.047 0.000 2.143 109 N HA 0.210 4.949 4.740 -0.001 0.000 0.229 109 N C 1.102 176.526 175.510 -0.142 0.000 1.294 109 N CA -0.255 52.747 53.050 -0.079 0.000 0.883 109 N CB 1.304 39.741 38.487 -0.084 0.000 1.148 109 N HN 0.263 nan 8.380 nan 0.000 0.511 110 G N 1.362 110.073 108.800 -0.149 0.000 2.253 110 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.209 110 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.209 110 G C 0.606 175.311 174.900 -0.325 0.000 0.997 110 G CA 0.129 45.104 45.100 -0.209 0.000 0.640 110 G HN 0.178 nan 8.290 nan 0.000 0.496 111 L N -0.471 120.521 121.223 -0.385 0.000 2.054 111 L HA -0.137 4.203 4.340 -0.001 0.000 0.220 111 L C 2.414 178.949 176.870 -0.559 0.000 1.081 111 L CA 2.493 57.001 54.840 -0.554 0.000 0.780 111 L CB -0.329 41.287 42.059 -0.739 0.000 0.893 111 L HN 0.333 nan 8.230 nan 0.000 0.438 112 F N -0.934 118.891 119.950 -0.209 0.000 2.797 112 F HA -0.001 4.525 4.527 -0.001 0.000 0.302 112 F C 2.241 177.944 175.800 -0.162 0.000 1.130 112 F CA 0.283 58.183 58.000 -0.167 0.000 1.387 112 F CB -0.862 38.069 39.000 -0.114 0.000 1.107 112 F HN -0.004 nan 8.300 nan 0.000 0.577 113 T N -0.101 114.390 114.554 -0.105 0.000 2.565 113 T HA -0.304 4.046 4.350 -0.001 0.000 0.265 113 T C 1.637 176.365 174.700 0.047 0.000 1.082 113 T CA 2.372 64.419 62.100 -0.089 0.000 1.173 113 T CB -0.584 68.147 68.868 -0.228 0.000 0.864 113 T HN 0.191 nan 8.240 nan 0.000 0.425 114 Y N 0.370 120.704 120.300 0.056 0.000 2.163 114 Y HA 0.036 4.585 4.550 -0.001 0.000 0.288 114 Y C 2.631 178.551 175.900 0.032 0.000 1.136 114 Y CA -0.459 57.675 58.100 0.057 0.000 1.147 114 Y CB -1.555 36.945 38.460 0.066 0.000 0.987 114 Y HN 0.048 nan 8.280 nan 0.000 0.509 115 V N 0.292 120.313 119.914 0.178 0.000 2.490 115 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 115 V C 2.302 178.409 176.094 0.022 0.000 1.061 115 V CA 1.690 64.041 62.300 0.084 0.000 1.064 115 V CB -0.907 30.980 31.823 0.107 0.000 0.670 115 V HN 0.430 nan 8.190 nan 0.000 0.461 116 A N -0.260 122.592 122.820 0.053 0.000 1.855 116 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 116 A C 2.288 179.872 177.584 -0.000 0.000 1.191 116 A CA 2.355 54.394 52.037 0.003 0.000 0.613 116 A CB -1.166 17.852 19.000 0.029 0.000 0.829 116 A HN 0.699 nan 8.150 nan 0.000 0.442 117 E N 0.309 120.534 120.200 0.042 0.000 2.038 117 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 117 E C 1.998 178.601 176.600 0.004 0.000 1.000 117 E CA 2.243 58.665 56.400 0.036 0.000 0.803 117 E CB -0.704 29.043 29.700 0.079 0.000 0.750 117 E HN 0.591 nan 8.360 nan 0.000 0.448 118 K N 0.045 120.449 120.400 0.006 0.000 2.015 118 K HA -0.066 4.253 4.320 -0.001 0.000 0.216 118 K C 1.995 178.546 176.600 -0.081 0.000 1.052 118 K CA 1.975 58.240 56.287 -0.036 0.000 0.937 118 K CB -0.574 31.903 32.500 -0.038 0.000 0.719 118 K HN 0.421 nan 8.250 nan 0.000 0.446 119 L N -0.638 120.512 121.223 -0.122 0.000 2.558 119 L HA 0.201 4.540 4.340 -0.001 0.000 0.225 119 L C 0.494 177.303 176.870 -0.101 0.000 1.128 119 L CA 0.068 54.806 54.840 -0.170 0.000 0.868 119 L CB -0.430 41.431 42.059 -0.330 0.000 1.006 119 L HN 0.535 nan 8.230 nan 0.000 0.454 120 G N 1.425 110.185 108.800 -0.067 0.000 3.153 120 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.686 120 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.686 120 G C -0.589 174.283 174.900 -0.047 0.000 0.995 120 G CA -0.848 44.226 45.100 -0.044 0.000 0.783 120 G HN 0.097 nan 8.290 nan 0.000 0.551 121 I N 2.474 123.024 120.570 -0.034 0.000 2.352 121 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 121 I C 1.388 177.487 176.117 -0.031 0.000 1.036 121 I CA -0.268 61.010 61.300 -0.036 0.000 1.336 121 I CB 1.545 39.533 38.000 -0.020 0.000 1.407 121 I HN 0.755 nan 8.210 nan 0.000 0.497 122 K N 7.216 127.590 120.400 -0.042 0.000 2.262 122 K HA 0.223 4.542 4.320 -0.001 0.000 0.200 122 K C 0.027 176.615 176.600 -0.019 0.000 1.058 122 K CA 0.355 56.623 56.287 -0.033 0.000 0.974 122 K CB 0.619 33.090 32.500 -0.049 0.000 0.910 122 K HN 0.687 nan 8.250 nan 0.000 0.484 123 R N 0.280 120.767 120.500 -0.021 0.000 2.604 123 R HA 0.349 4.689 4.340 -0.001 0.000 0.261 123 R C -1.354 174.955 176.300 0.015 0.000 1.080 123 R CA -0.684 55.420 56.100 0.006 0.000 0.917 123 R CB 0.608 30.922 30.300 0.023 0.000 1.252 123 R HN -0.061 nan 8.270 nan 0.000 0.456 124 I N 3.556 124.144 120.570 0.030 0.000 2.354 124 I HA 0.346 4.515 4.170 -0.001 0.000 0.286 124 I C -0.755 175.405 176.117 0.071 0.000 1.007 124 I CA -1.108 60.217 61.300 0.042 0.000 1.167 124 I CB 1.441 39.460 38.000 0.033 0.000 1.320 124 I HN 0.447 nan 8.210 nan 0.000 0.458 125 I N 6.336 126.973 120.570 0.111 0.000 2.378 125 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 125 I C 0.223 176.438 176.117 0.163 0.000 0.992 125 I CA -0.562 60.828 61.300 0.151 0.000 1.154 125 I CB 1.354 39.503 38.000 0.249 0.000 1.315 125 I HN 0.453 nan 8.210 nan 0.000 0.448 126 K N 6.512 126.990 120.400 0.131 0.000 2.322 126 K HA 0.435 4.755 4.320 -0.001 0.000 0.283 126 K C -0.537 176.163 176.600 0.167 0.000 1.042 126 K CA -0.323 56.038 56.287 0.123 0.000 0.958 126 K CB 0.570 33.119 32.500 0.083 0.000 0.984 126 K HN 0.571 nan 8.250 nan 0.000 0.473 127 I N 3.169 123.834 120.570 0.159 0.000 2.416 127 I HA 0.100 4.269 4.170 -0.001 0.000 0.288 127 I C 0.488 176.670 176.117 0.108 0.000 1.051 127 I CA 0.215 61.618 61.300 0.172 0.000 1.375 127 I CB 1.049 39.112 38.000 0.106 0.000 1.407 127 I HN 0.764 nan 8.210 nan 0.000 0.516 128 D N 4.867 125.330 120.400 0.105 0.000 2.181 128 D HA 0.403 5.042 4.640 -0.001 0.000 0.248 128 D C 0.144 176.463 176.300 0.033 0.000 1.020 128 D CA -0.770 53.262 54.000 0.054 0.000 0.891 128 D CB 1.073 41.897 40.800 0.039 0.000 1.187 128 D HN 0.658 nan 8.370 nan 0.000 0.443 129 E N 0.012 120.219 120.200 0.013 0.000 1.896 129 E HA 0.165 4.515 4.350 -0.001 0.000 0.276 129 E C -0.030 176.570 176.600 0.001 0.000 1.171 129 E CA -0.060 56.339 56.400 -0.003 0.000 1.118 129 E CB -0.765 28.930 29.700 -0.009 0.000 1.077 129 E HN 0.700 nan 8.360 nan 0.000 0.452 130 E N 1.901 122.105 120.200 0.007 0.000 2.989 130 E HA 0.231 4.581 4.350 -0.001 0.000 0.207 130 E C -0.127 176.476 176.600 0.006 0.000 0.989 130 E CA -0.780 55.624 56.400 0.008 0.000 1.186 130 E CB 0.372 30.080 29.700 0.014 0.000 1.141 130 E HN 0.042 nan 8.360 nan 0.000 0.454 142 D N 1.767 122.137 120.400 -0.051 0.000 2.392 142 D HA 0.054 4.693 4.640 -0.001 0.000 0.228 142 D C 1.547 177.812 176.300 -0.059 0.000 1.003 142 D CA 0.729 54.721 54.000 -0.014 0.000 0.917 142 D CB 0.551 41.343 40.800 -0.014 0.000 0.890 142 D HN 0.138 nan 8.370 nan 0.000 0.532 143 V N 0.521 120.327 119.914 -0.181 0.000 2.270 143 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 143 V C 1.913 177.919 176.094 -0.147 0.000 1.043 143 V CA 1.318 63.488 62.300 -0.217 0.000 1.014 143 V CB -0.725 30.873 31.823 -0.375 0.000 0.645 143 V HN 0.145 nan 8.190 nan 0.000 0.447 144 Y N 1.112 121.412 120.300 0.001 0.000 2.102 144 Y HA -0.287 4.263 4.550 -0.001 0.000 0.280 144 Y C 2.596 178.481 175.900 -0.024 0.000 1.178 144 Y CA 1.347 59.440 58.100 -0.010 0.000 1.146 144 Y CB -1.525 36.947 38.460 0.020 0.000 0.968 144 Y HN 0.200 nan 8.280 nan 0.000 0.504 145 A N -0.185 122.725 122.820 0.150 0.000 1.865 145 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 145 A C 2.523 180.115 177.584 0.013 0.000 1.191 145 A CA 2.200 54.282 52.037 0.075 0.000 0.623 145 A CB -1.295 17.749 19.000 0.074 0.000 0.826 145 A HN 0.249 nan 8.150 nan 0.000 0.444 146 V N -0.283 119.628 119.914 -0.005 0.000 2.255 146 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 146 V C 2.608 178.668 176.094 -0.057 0.000 1.051 146 V CA 2.098 64.376 62.300 -0.037 0.000 1.018 146 V CB -0.874 30.930 31.823 -0.032 0.000 0.641 146 V HN 0.379 nan 8.190 nan 0.000 0.445 147 V N 0.907 120.788 119.914 -0.055 0.000 2.324 147 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 147 V C 2.598 178.592 176.094 -0.167 0.000 1.060 147 V CA 2.332 64.561 62.300 -0.119 0.000 1.042 147 V CB -1.545 30.176 31.823 -0.170 0.000 0.650 147 V HN 0.640 nan 8.190 nan 0.000 0.450 148 G N -0.616 108.119 108.800 -0.108 0.000 2.421 148 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 148 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 148 G C 1.776 176.599 174.900 -0.129 0.000 1.171 148 G CA 1.061 46.090 45.100 -0.119 0.000 0.775 148 G HN 0.630 nan 8.290 nan 0.000 0.543 149 A N 0.717 123.472 122.820 -0.108 0.000 1.902 149 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 149 A C 2.417 179.903 177.584 -0.165 0.000 1.181 149 A CA 2.658 54.619 52.037 -0.127 0.000 0.623 149 A CB -1.024 17.901 19.000 -0.124 0.000 0.818 149 A HN 0.586 nan 8.150 nan 0.000 0.443 150 E N 0.280 120.386 120.200 -0.156 0.000 2.070 150 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 150 E C 1.809 178.340 176.600 -0.114 0.000 1.004 150 E CA 1.657 57.975 56.400 -0.136 0.000 0.805 150 E CB -1.004 28.675 29.700 -0.035 0.000 0.744 150 E HN 0.709 nan 8.360 nan 0.000 0.451 151 I N 0.024 120.504 120.570 -0.149 0.000 2.454 151 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 151 I C 2.714 178.703 176.117 -0.215 0.000 1.156 151 I CA 0.960 62.117 61.300 -0.238 0.000 1.433 151 I CB -0.180 37.569 38.000 -0.419 0.000 1.082 151 I HN 0.241 nan 8.210 nan 0.000 0.432 152 L N 0.377 121.502 121.223 -0.164 0.000 2.044 152 L HA -0.178 4.162 4.340 -0.001 0.000 0.205 152 L C 2.516 179.333 176.870 -0.087 0.000 1.075 152 L CA 1.457 56.225 54.840 -0.120 0.000 0.747 152 L CB -0.316 41.682 42.059 -0.101 0.000 0.903 152 L HN 0.169 nan 8.230 nan 0.000 0.435 153 I N -0.148 120.365 120.570 -0.095 0.000 2.142 153 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 153 I C 1.631 177.736 176.117 -0.019 0.000 1.078 153 I CA 1.769 63.039 61.300 -0.049 0.000 1.343 153 I CB -0.494 37.448 38.000 -0.097 0.000 1.046 153 I HN 0.320 nan 8.210 nan 0.000 0.405 154 N N 0.936 119.613 118.700 -0.038 0.000 2.521 154 N HA -0.096 4.644 4.740 -0.001 0.000 0.188 154 N C 0.275 175.760 175.510 -0.042 0.000 1.146 154 N CA 0.012 53.049 53.050 -0.022 0.000 0.893 154 N CB -0.057 38.417 38.487 -0.022 0.000 0.975 154 N HN 0.315 nan 8.380 nan 0.000 0.451 155 N N 0.724 119.383 118.700 -0.068 0.000 2.727 155 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 155 N C -0.462 174.993 175.510 -0.091 0.000 1.048 155 N CA 1.108 54.117 53.050 -0.068 0.000 0.714 155 N CB -1.141 37.335 38.487 -0.019 0.000 0.959 155 N HN 0.542 nan 8.380 nan 0.000 0.544 156 G N -0.878 107.789 108.800 -0.223 0.000 2.320 156 G HA2 0.356 4.315 3.960 -0.001 0.000 0.297 156 G HA3 0.356 4.315 3.960 -0.001 0.000 0.297 156 G C -2.478 172.289 174.900 -0.221 0.000 1.344 156 G CA -0.450 44.469 45.100 -0.302 0.000 0.851 156 G HN 0.262 nan 8.290 nan 0.000 0.567 157 Y N -0.223 119.911 120.300 -0.276 0.000 2.544 157 Y HA 0.594 5.144 4.550 -0.001 0.000 0.342 157 Y C -0.338 175.558 175.900 -0.008 0.000 1.062 157 Y CA 0.510 58.524 58.100 -0.144 0.000 1.023 157 Y CB 1.775 40.134 38.460 -0.168 0.000 1.308 157 Y HN 1.202 nan 8.280 nan 0.000 0.457 158 D N 0.992 121.109 120.400 -0.473 0.000 2.601 158 D HA 0.821 5.461 4.640 -0.001 0.000 0.230 158 D C -0.189 175.840 176.300 -0.451 0.000 1.106 158 D CA -0.234 53.587 54.000 -0.298 0.000 0.873 158 D CB 2.002 42.685 40.800 -0.194 0.000 1.515 158 D HN 1.279 nan 8.370 nan 0.000 0.468 159 G N -0.645 108.043 108.800 -0.187 0.000 2.323 159 G HA2 0.400 4.359 3.960 -0.001 0.000 0.291 159 G HA3 0.400 4.359 3.960 -0.001 0.000 0.291 159 G C -1.198 173.687 174.900 -0.024 0.000 1.278 159 G CA -0.191 44.835 45.100 -0.124 0.000 0.860 159 G HN 0.790 nan 8.290 nan 0.000 0.504 160 E N 0.962 121.166 120.200 0.007 0.000 2.328 160 E HA 0.256 4.606 4.350 -0.001 0.000 0.265 160 E C -0.166 176.458 176.600 0.040 0.000 1.057 160 E CA -0.209 56.204 56.400 0.021 0.000 0.916 160 E CB 0.319 30.034 29.700 0.025 0.000 0.993 160 E HN 0.251 nan 8.360 nan 0.000 0.446 161 E N 2.386 122.605 120.200 0.033 0.000 2.398 161 E HA 0.204 4.553 4.350 -0.001 0.000 0.263 161 E C 0.121 176.743 176.600 0.037 0.000 1.046 161 E CA 0.085 56.509 56.400 0.039 0.000 0.908 161 E CB 0.980 30.698 29.700 0.029 0.000 0.963 161 E HN 0.466 nan 8.360 nan 0.000 0.431 162 L N 0.285 121.532 121.223 0.040 0.000 2.322 162 L HA 0.556 4.895 4.340 -0.001 0.000 0.269 162 L C 1.184 178.072 176.870 0.029 0.000 1.012 162 L CA 0.016 54.877 54.840 0.036 0.000 0.815 162 L CB 0.237 42.322 42.059 0.043 0.000 1.295 162 L HN 0.730 nan 8.230 nan 0.000 0.438 163 D N 0.243 120.658 120.400 0.025 0.000 2.083 163 D HA 0.378 5.018 4.640 -0.001 0.000 0.199 163 D C 0.888 177.201 176.300 0.022 0.000 0.980 163 D CA 2.482 56.495 54.000 0.021 0.000 0.851 163 D CB -0.116 40.696 40.800 0.020 0.000 0.997 163 D HN 1.593 nan 8.370 nan 0.000 0.449 167 K N 3.811 124.212 120.400 0.003 0.000 2.427 167 K HA 0.689 5.008 4.320 -0.001 0.000 0.252 167 K C -0.873 175.735 176.600 0.014 0.000 0.931 167 K CA -0.780 55.508 56.287 0.002 0.000 0.793 167 K CB 2.816 35.334 32.500 0.031 0.000 1.211 167 K HN 0.601 nan 8.250 nan 0.000 0.426 168 I N 2.523 123.087 120.570 -0.010 0.000 2.587 168 I HA -0.088 4.081 4.170 -0.001 0.000 0.284 168 I C 0.565 176.774 176.117 0.152 0.000 1.134 168 I CA 0.104 61.443 61.300 0.065 0.000 1.410 168 I CB 0.090 38.102 38.000 0.019 0.000 1.392 168 I HN 0.544 nan 8.210 nan 0.000 0.545 169 D N 6.743 127.234 120.400 0.152 0.000 2.451 169 D HA -0.020 4.620 4.640 -0.001 0.000 0.254 169 D C 0.779 177.180 176.300 0.168 0.000 1.204 169 D CA 0.514 54.595 54.000 0.135 0.000 0.896 169 D CB 1.014 41.879 40.800 0.108 0.000 1.136 169 D HN 0.755 nan 8.370 nan 0.000 0.499 170 E N 1.929 122.225 120.200 0.159 0.000 2.501 170 E HA 0.020 4.369 4.350 -0.001 0.000 0.200 170 E C 1.480 178.145 176.600 0.108 0.000 1.016 170 E CA 0.503 57.002 56.400 0.165 0.000 0.921 170 E CB -0.362 29.453 29.700 0.193 0.000 1.034 170 E HN 0.636 nan 8.360 nan 0.000 0.468 171 T N -2.676 111.930 114.554 0.086 0.000 3.009 171 T HA 0.118 4.468 4.350 -0.001 0.000 0.258 171 T C 1.228 175.957 174.700 0.048 0.000 1.063 171 T CA 0.657 62.792 62.100 0.059 0.000 1.139 171 T CB -0.134 68.763 68.868 0.048 0.000 0.890 171 T HN 0.216 nan 8.240 nan 0.000 0.471 172 K N 1.881 122.311 120.400 0.051 0.000 2.248 172 K HA 0.233 4.552 4.320 -0.001 0.000 0.281 172 K C -0.593 176.026 176.600 0.032 0.000 1.054 172 K CA -0.723 55.584 56.287 0.034 0.000 0.903 172 K CB 0.508 33.026 32.500 0.030 0.000 1.077 172 K HN -0.086 nan 8.250 nan 0.000 0.474 173 K N 4.975 125.384 120.400 0.015 0.000 2.416 173 K HA 0.091 4.410 4.320 -0.001 0.000 0.283 173 K C 0.201 176.792 176.600 -0.016 0.000 1.037 173 K CA 0.209 56.500 56.287 0.007 0.000 0.995 173 K CB 0.689 33.186 32.500 -0.004 0.000 0.938 173 K HN 0.820 nan 8.250 nan 0.000 0.475 174 R N -0.940 119.547 120.500 -0.022 0.000 2.762 174 R HA 0.371 4.710 4.340 -0.001 0.000 0.271 174 R C -1.066 175.187 176.300 -0.078 0.000 1.038 174 R CA -1.018 55.049 56.100 -0.055 0.000 0.906 174 R CB 0.361 30.630 30.300 -0.052 0.000 1.259 174 R HN 0.036 nan 8.270 nan 0.000 0.457 175 V N 2.336 122.181 119.914 -0.116 0.000 2.421 175 V HA 0.043 4.163 4.120 -0.001 0.000 0.271 175 V C 1.697 177.697 176.094 -0.157 0.000 1.031 175 V CA 0.145 62.346 62.300 -0.166 0.000 1.032 175 V CB 0.467 32.163 31.823 -0.212 0.000 1.009 175 V HN 0.667 nan 8.190 nan 0.000 0.477 176 I N 3.292 123.770 120.570 -0.153 0.000 2.193 176 I HA -0.012 4.158 4.170 -0.001 0.000 0.240 176 I C 0.902 177.001 176.117 -0.031 0.000 1.084 176 I CA 1.243 62.498 61.300 -0.074 0.000 1.365 176 I CB 0.292 38.150 38.000 -0.237 0.000 1.064 176 I HN 0.861 nan 8.210 nan 0.000 0.410 177 H N -1.096 117.694 119.070 -0.468 0.000 3.014 177 H HA 0.541 5.096 4.556 -0.001 0.000 0.337 177 H C -1.455 173.426 175.328 -0.745 0.000 1.320 177 H CA -0.864 54.796 56.048 -0.646 0.000 1.128 177 H CB 1.273 30.558 29.762 -0.795 0.000 1.862 177 H HN -0.045 nan 8.280 nan 0.000 0.536 178 I N 2.754 122.468 120.570 -1.427 0.000 2.466 178 I HA 0.208 4.378 4.170 -0.001 0.000 0.289 178 I C -0.230 175.284 176.117 -1.005 0.000 1.026 178 I CA -0.949 59.761 61.300 -0.984 0.000 1.078 178 I CB 1.694 39.291 38.000 -0.671 0.000 1.249 178 I HN 0.571 nan 8.210 nan 0.000 0.429 179 D N 4.086 124.132 120.400 -0.590 0.000 2.352 179 D HA 0.016 4.656 4.640 -0.001 0.000 0.238 179 D C 1.347 177.491 176.300 -0.260 0.000 1.286 179 D CA 0.066 53.876 54.000 -0.318 0.000 0.923 179 D CB 0.845 41.612 40.800 -0.054 0.000 1.146 179 D HN 0.584 nan 8.370 nan 0.000 0.471 180 R N 0.075 120.405 120.500 -0.283 0.000 2.148 180 R HA -0.059 4.281 4.340 -0.001 0.000 0.223 180 R C 1.658 177.733 176.300 -0.374 0.000 1.088 180 R CA 1.231 57.119 56.100 -0.353 0.000 0.985 180 R CB -0.350 29.653 30.300 -0.496 0.000 0.880 180 R HN 0.246 nan 8.270 nan 0.000 0.451 181 F N 0.752 120.643 119.950 -0.098 0.000 2.710 181 F HA 0.355 4.882 4.527 -0.001 0.000 0.298 181 F C 1.618 177.361 175.800 -0.096 0.000 1.137 181 F CA 0.735 58.672 58.000 -0.104 0.000 1.444 181 F CB 0.422 39.340 39.000 -0.137 0.000 1.111 181 F HN 0.375 nan 8.300 nan 0.000 0.580 182 G N 0.021 108.836 108.800 0.024 0.000 2.144 182 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 182 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 182 G C 0.032 174.921 174.900 -0.019 0.000 0.988 182 G CA -0.465 44.623 45.100 -0.021 0.000 0.659 182 G HN 0.240 nan 8.290 nan 0.000 0.522 183 N N 0.273 118.979 118.700 0.009 0.000 2.492 183 N HA 0.317 5.056 4.740 -0.001 0.000 0.260 183 N C 0.586 176.040 175.510 -0.093 0.000 1.215 183 N CA 0.232 53.294 53.050 0.020 0.000 0.923 183 N CB 0.690 39.237 38.487 0.100 0.000 1.092 183 N HN 0.336 nan 8.380 nan 0.000 0.448 184 I N 3.470 123.998 120.570 -0.070 0.000 2.287 184 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 184 I C 0.419 176.462 176.117 -0.123 0.000 1.069 184 I CA -0.305 60.906 61.300 -0.147 0.000 1.237 184 I CB 0.228 38.153 38.000 -0.125 0.000 1.418 184 I HN 0.215 nan 8.210 nan 0.000 0.481 185 I N 5.326 125.775 120.570 -0.201 0.000 2.371 185 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 185 I C 0.788 176.807 176.117 -0.163 0.000 1.028 185 I CA 0.122 61.334 61.300 -0.146 0.000 1.345 185 I CB 1.236 39.100 38.000 -0.226 0.000 1.407 185 I HN 0.481 nan 8.210 nan 0.000 0.501 186 T N 3.871 118.383 114.554 -0.069 0.000 2.897 186 T HA 0.213 4.563 4.350 -0.001 0.000 0.278 186 T C 1.167 175.839 174.700 -0.046 0.000 0.981 186 T CA -0.438 61.629 62.100 -0.055 0.000 0.973 186 T CB 1.168 70.035 68.868 -0.002 0.000 1.092 186 T HN 0.545 nan 8.240 nan 0.000 0.543 187 N N 0.754 119.457 118.700 0.005 0.000 2.092 187 N HA 0.065 4.804 4.740 -0.001 0.000 0.189 187 N C 0.524 176.213 175.510 0.298 0.000 1.040 187 N CA 0.587 53.687 53.050 0.083 0.000 0.845 187 N CB -0.554 37.972 38.487 0.066 0.000 1.017 187 N HN 0.596 nan 8.380 nan 0.000 0.426 188 I N 2.539 123.209 120.570 0.167 0.000 3.252 188 I HA -0.229 3.940 4.170 -0.001 0.000 0.331 188 I C 0.637 176.847 176.117 0.155 0.000 1.237 188 I CA 0.789 62.161 61.300 0.120 0.000 1.436 188 I CB -0.062 37.961 38.000 0.039 0.000 1.338 188 I HN 0.007 nan 8.210 nan 0.000 0.512 189 K N 6.393 126.815 120.400 0.037 0.000 2.090 189 K HA 0.204 4.524 4.320 -0.001 0.000 0.249 189 K C 0.964 177.514 176.600 -0.084 0.000 0.995 189 K CA -0.885 55.331 56.287 -0.118 0.000 0.914 189 K CB 1.269 33.633 32.500 -0.227 0.000 1.057 189 K HN 0.415 nan 8.250 nan 0.000 0.462 190 K N 1.644 121.986 120.400 -0.097 0.000 2.074 190 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 190 K C 1.677 178.239 176.600 -0.063 0.000 1.048 190 K CA 2.380 58.637 56.287 -0.050 0.000 0.926 190 K CB -0.381 32.101 32.500 -0.030 0.000 0.713 190 K HN 0.799 nan 8.250 nan 0.000 0.444 191 D N 0.443 120.797 120.400 -0.076 0.000 2.392 191 D HA -0.106 4.534 4.640 -0.001 0.000 0.228 191 D C 0.970 177.235 176.300 -0.059 0.000 1.003 191 D CA 1.070 55.031 54.000 -0.065 0.000 0.917 191 D CB -0.228 40.532 40.800 -0.067 0.000 0.890 191 D HN 0.576 nan 8.370 nan 0.000 0.532 192 E N -1.274 118.888 120.200 -0.062 0.000 2.562 192 E HA 0.302 4.652 4.350 -0.001 0.000 0.214 192 E C -0.044 176.513 176.600 -0.073 0.000 0.979 192 E CA -0.111 56.256 56.400 -0.055 0.000 1.002 192 E CB 1.832 31.509 29.700 -0.039 0.000 1.048 192 E HN 0.346 nan 8.360 nan 0.000 0.488 193 V N 2.632 122.487 119.914 -0.099 0.000 2.409 193 V HA 0.193 4.313 4.120 -0.001 0.000 0.291 193 V C 0.375 176.383 176.094 -0.144 0.000 1.020 193 V CA -0.452 61.758 62.300 -0.151 0.000 0.848 193 V CB 1.245 32.916 31.823 -0.255 0.000 0.990 193 V HN 0.313 nan 8.190 nan 0.000 0.430 198 Y N -0.419 119.941 120.300 0.101 0.000 4.753 198 Y HA -0.326 4.223 4.550 -0.001 0.000 0.232 198 Y C -0.024 175.933 175.900 0.094 0.000 1.029 198 Y CA 0.296 58.420 58.100 0.039 0.000 1.996 198 Y CB -1.121 37.337 38.460 -0.003 0.000 1.602 198 Y HN 0.567 nan 8.280 nan 0.000 0.621 199 D N -0.089 120.490 120.400 0.298 0.000 2.387 199 D HA 0.302 4.941 4.640 -0.001 0.000 0.251 199 D C 0.228 176.641 176.300 0.189 0.000 1.141 199 D CA 0.096 54.222 54.000 0.211 0.000 0.987 199 D CB 0.848 41.763 40.800 0.191 0.000 1.116 199 D HN -0.083 nan 8.370 nan 0.000 0.491 200 T N 1.075 115.706 114.554 0.128 0.000 2.770 200 T HA 0.439 4.788 4.350 -0.001 0.000 0.297 200 T C 0.296 175.045 174.700 0.081 0.000 0.997 200 T CA -0.413 61.750 62.100 0.106 0.000 0.949 200 T CB 0.070 68.984 68.868 0.078 0.000 0.941 200 T HN 0.142 nan 8.240 nan 0.000 0.457 204 K N 6.410 126.766 120.400 -0.074 0.000 2.185 204 K HA 0.765 5.085 4.320 -0.001 0.000 0.269 204 K C -1.276 175.256 176.600 -0.112 0.000 0.987 204 K CA -0.525 55.714 56.287 -0.079 0.000 0.865 204 K CB 1.424 33.889 32.500 -0.058 0.000 1.090 204 K HN 0.515 nan 8.250 nan 0.000 0.450 205 I N 3.287 123.767 120.570 -0.149 0.000 2.447 205 I HA 0.337 4.506 4.170 -0.001 0.000 0.287 205 I C -0.161 175.771 176.117 -0.308 0.000 1.023 205 I CA -0.749 60.411 61.300 -0.233 0.000 1.083 205 I CB 1.835 39.661 38.000 -0.290 0.000 1.245 205 I HN 0.617 nan 8.210 nan 0.000 0.434 206 R N 3.750 124.089 120.500 -0.269 0.000 2.343 206 R HA 0.591 4.931 4.340 -0.001 0.000 0.320 206 R C -0.790 175.354 176.300 -0.260 0.000 0.956 206 R CA -0.681 55.291 56.100 -0.214 0.000 0.836 206 R CB 0.217 30.464 30.300 -0.090 0.000 1.151 206 R HN 0.669 nan 8.270 nan 0.000 0.450 207 H N 1.573 120.625 119.070 -0.031 0.000 2.603 207 H HA 0.148 4.703 4.556 -0.001 0.000 0.370 207 H C 1.332 176.647 175.328 -0.020 0.000 1.225 207 H CA -0.074 55.957 56.048 -0.028 0.000 1.410 207 H CB 1.454 31.202 29.762 -0.024 0.000 1.495 207 H HN 0.698 nan 8.280 nan 0.000 0.602 208 K N 1.313 121.774 120.400 0.102 0.000 2.152 208 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 208 K C 0.271 176.901 176.600 0.050 0.000 1.048 208 K CA 1.411 57.729 56.287 0.051 0.000 0.933 208 K CB -0.143 32.380 32.500 0.038 0.000 0.721 208 K HN 0.516 nan 8.250 nan 0.000 0.447 209 N N 0.741 119.481 118.700 0.067 0.000 2.461 209 N HA 0.006 4.746 4.740 -0.001 0.000 0.188 209 N C 1.135 176.669 175.510 0.040 0.000 1.134 209 N CA 1.041 54.114 53.050 0.040 0.000 0.878 209 N CB 0.731 39.230 38.487 0.019 0.000 0.972 209 N HN 0.623 nan 8.380 nan 0.000 0.456 210 G N 0.207 109.042 108.800 0.059 0.000 2.284 210 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 210 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 210 G C 0.512 175.451 174.900 0.066 0.000 1.009 210 G CA 0.042 45.170 45.100 0.047 0.000 0.625 210 G HN 0.447 nan 8.290 nan 0.000 0.501 211 I N 1.086 121.714 120.570 0.096 0.000 2.710 211 I HA 0.715 4.884 4.170 -0.001 0.000 0.286 211 I C 0.464 176.706 176.117 0.208 0.000 1.181 211 I CA 0.715 62.085 61.300 0.117 0.000 1.430 211 I CB 0.578 38.611 38.000 0.056 0.000 1.367 211 I HN 0.560 nan 8.210 nan 0.000 0.577 212 E N 4.236 124.506 120.200 0.116 0.000 2.187 212 E HA 0.605 4.954 4.350 -0.001 0.000 0.268 212 E C -0.994 175.641 176.600 0.057 0.000 0.896 212 E CA -0.718 55.717 56.400 0.059 0.000 0.766 212 E CB 1.017 30.726 29.700 0.015 0.000 1.142 212 E HN 0.751 nan 8.360 nan 0.000 0.408 213 K N 4.655 125.066 120.400 0.018 0.000 2.376 213 K HA 0.478 4.797 4.320 -0.001 0.000 0.257 213 K C -0.734 175.841 176.600 -0.042 0.000 0.939 213 K CA -0.621 55.675 56.287 0.015 0.000 0.809 213 K CB 1.668 34.208 32.500 0.066 0.000 1.121 213 K HN 0.491 nan 8.250 nan 0.000 0.425 214 I N 5.286 125.840 120.570 -0.027 0.000 2.378 214 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 214 I C 0.045 176.139 176.117 -0.038 0.000 0.992 214 I CA -0.952 60.326 61.300 -0.038 0.000 1.154 214 I CB 1.203 39.192 38.000 -0.018 0.000 1.315 214 I HN 0.571 nan 8.210 nan 0.000 0.448 215 I N 2.471 123.004 120.570 -0.062 0.000 3.145 215 I HA 0.609 4.778 4.170 -0.001 0.000 0.313 215 I C -1.268 174.844 176.117 -0.010 0.000 1.122 215 I CA -1.044 60.224 61.300 -0.054 0.000 0.987 215 I CB 2.404 40.284 38.000 -0.200 0.000 1.236 215 I HN 0.426 nan 8.210 nan 0.000 0.453 216 K N 2.652 123.083 120.400 0.051 0.000 2.450 216 K HA 0.598 4.918 4.320 -0.001 0.000 0.257 216 K C -1.481 175.192 176.600 0.120 0.000 0.953 216 K CA -0.525 55.805 56.287 0.072 0.000 0.844 216 K CB 1.718 34.264 32.500 0.078 0.000 1.103 216 K HN 0.635 nan 8.250 nan 0.000 0.429 217 C N 1.650 121.012 119.300 0.104 0.000 2.505 217 C HA 0.497 4.956 4.460 -0.001 0.000 0.358 217 C C -0.312 174.768 174.990 0.150 0.000 1.226 217 C CA -1.030 58.077 59.018 0.148 0.000 1.900 217 C CB 1.046 28.864 27.740 0.130 0.000 2.306 217 C HN 0.660 nan 8.230 nan 0.000 0.512 218 K N 1.272 121.775 120.400 0.172 0.000 2.394 218 K HA 0.326 4.645 4.320 -0.001 0.000 0.260 218 K C -1.136 175.620 176.600 0.260 0.000 0.967 218 K CA -0.360 56.039 56.287 0.187 0.000 0.855 218 K CB 1.411 33.985 32.500 0.123 0.000 1.101 218 K HN 0.604 nan 8.250 nan 0.000 0.433 219 F N 5.415 125.437 119.950 0.120 0.000 2.519 219 F HA 0.055 4.582 4.527 -0.001 0.000 0.375 219 F C 0.077 175.941 175.800 0.107 0.000 1.084 219 F CA -0.410 57.666 58.000 0.126 0.000 1.147 219 F CB -0.139 38.958 39.000 0.162 0.000 1.088 219 F HN 0.238 nan 8.300 nan 0.000 0.555 220 V N 3.285 123.103 119.914 -0.159 0.000 3.221 220 V HA 0.857 4.977 4.120 -0.001 0.000 0.305 220 V C 0.414 176.102 176.094 -0.676 0.000 1.263 220 V CA -0.082 62.012 62.300 -0.344 0.000 1.048 220 V CB 0.720 32.499 31.823 -0.074 0.000 1.203 220 V HN 0.558 nan 8.190 nan 0.000 0.476 221 K N -0.239 119.834 120.400 -0.545 0.000 2.365 221 K HA 0.604 4.924 4.320 -0.001 0.000 0.195 221 K C 1.070 177.492 176.600 -0.297 0.000 1.079 221 K CA 0.869 56.865 56.287 -0.485 0.000 0.979 221 K CB -0.191 32.019 32.500 -0.483 0.000 0.929 221 K HN 1.463 nan 8.250 nan 0.000 0.523 222 S N -2.086 113.467 115.700 -0.246 0.000 2.667 222 S HA 0.557 5.027 4.470 -0.001 0.000 0.292 222 S C 0.488 174.966 174.600 -0.203 0.000 1.126 222 S CA -0.557 57.507 58.200 -0.226 0.000 0.881 222 S CB 0.738 63.876 63.200 -0.104 0.000 1.132 222 S HN 0.224 nan 8.310 nan 0.000 0.492 223 Y N -0.689 119.611 120.300 0.000 0.000 2.395 223 Y HA 0.096 4.646 4.550 -0.001 0.000 0.293 223 Y C 2.583 178.510 175.900 0.046 0.000 1.123 223 Y CA 1.564 59.689 58.100 0.041 0.000 1.227 223 Y CB -0.479 38.004 38.460 0.039 0.000 1.012 223 Y HN 0.777 nan 8.280 nan 0.000 0.552 224 F N 0.757 120.765 119.950 0.097 0.000 2.802 224 F HA 0.142 4.668 4.527 -0.001 0.000 0.300 224 F C 0.803 176.434 175.800 -0.283 0.000 1.168 224 F CA 0.136 58.052 58.000 -0.139 0.000 1.433 224 F CB -0.906 38.047 39.000 -0.078 0.000 1.115 224 F HN 0.073 nan 8.300 nan 0.000 0.582 225 E N -0.390 119.704 120.200 -0.176 0.000 2.280 225 E HA 0.327 4.677 4.350 -0.001 0.000 0.264 225 E C 0.105 176.598 176.600 -0.179 0.000 1.064 225 E CA -0.456 55.826 56.400 -0.197 0.000 0.900 225 E CB 0.498 30.099 29.700 -0.165 0.000 1.123 225 E HN 0.319 nan 8.360 nan 0.000 0.418 226 E N 1.017 121.106 120.200 -0.184 0.000 2.257 226 E HA -0.296 4.053 4.350 -0.001 0.000 0.224 226 E C 0.308 176.839 176.600 -0.115 0.000 1.286 226 E CA 0.739 57.060 56.400 -0.132 0.000 0.716 226 E CB -1.100 28.558 29.700 -0.071 0.000 1.159 226 E HN 0.513 nan 8.360 nan 0.000 0.367 227 K N -0.035 120.242 120.400 -0.206 0.000 2.228 227 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 227 K C 1.522 178.091 176.600 -0.052 0.000 1.045 227 K CA 1.239 57.409 56.287 -0.195 0.000 0.931 227 K CB -0.054 32.157 32.500 -0.483 0.000 0.727 227 K HN 0.223 nan 8.250 nan 0.000 0.458 228 N N 0.516 119.170 118.700 -0.075 0.000 2.270 228 N HA -0.075 4.665 4.740 -0.001 0.000 0.181 228 N C 0.573 176.033 175.510 -0.084 0.000 1.016 228 N CA 0.733 53.746 53.050 -0.061 0.000 0.870 228 N CB -0.055 38.397 38.487 -0.058 0.000 0.979 228 N HN 0.307 nan 8.380 nan 0.000 0.431 229 N N -1.229 117.428 118.700 -0.072 0.000 2.890 229 N HA 0.274 5.014 4.740 -0.001 0.000 0.317 229 N C -1.172 174.298 175.510 -0.065 0.000 1.355 229 N CA -0.674 52.325 53.050 -0.086 0.000 0.803 229 N CB 1.110 39.604 38.487 0.011 0.000 1.465 229 N HN -0.296 nan 8.380 nan 0.000 0.591 230 F N 1.434 121.413 119.950 0.048 0.000 2.471 230 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 230 F C 0.572 176.412 175.800 0.067 0.000 1.113 230 F CA -0.092 57.944 58.000 0.059 0.000 1.262 230 F CB 0.284 39.314 39.000 0.049 0.000 1.146 230 F HN 0.235 nan 8.300 nan 0.000 0.578 231 I N 1.055 121.802 120.570 0.294 0.000 2.892 231 I HA 0.788 4.957 4.170 -0.001 0.000 0.306 231 I C -1.142 175.100 176.117 0.208 0.000 1.078 231 I CA -0.964 60.460 61.300 0.207 0.000 1.032 231 I CB 2.100 40.186 38.000 0.144 0.000 1.229 231 I HN 0.605 nan 8.210 nan 0.000 0.435 232 C N 4.934 124.361 119.300 0.212 0.000 2.609 232 C HA 0.912 5.372 4.460 -0.001 0.000 0.313 232 C C -0.414 174.778 174.990 0.336 0.000 1.175 232 C CA -0.677 58.474 59.018 0.222 0.000 1.434 232 C CB 0.488 28.332 27.740 0.173 0.000 2.005 232 C HN 1.122 nan 8.230 nan 0.000 0.471 233 L N 0.384 121.768 121.223 0.268 0.000 2.510 233 L HA 0.871 5.211 4.340 -0.001 0.000 0.252 233 L C -1.466 175.579 176.870 0.292 0.000 1.091 233 L CA -0.948 54.069 54.840 0.294 0.000 0.888 233 L CB 1.356 43.398 42.059 -0.028 0.000 1.507 233 L HN 0.506 nan 8.230 nan 0.000 0.407 234 I N 2.669 123.415 120.570 0.292 0.000 2.315 234 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 234 I C -0.015 176.192 176.117 0.149 0.000 1.006 234 I CA 0.242 61.678 61.300 0.228 0.000 1.265 234 I CB 1.049 39.183 38.000 0.222 0.000 1.387 234 I HN 0.791 nan 8.210 nan 0.000 0.475 235 N N 3.250 122.065 118.700 0.192 0.000 2.405 235 N HA 0.125 4.864 4.740 -0.001 0.000 0.269 235 N C 0.838 176.462 175.510 0.189 0.000 1.249 235 N CA -0.253 52.919 53.050 0.203 0.000 0.974 235 N CB 0.066 38.731 38.487 0.298 0.000 1.204 235 N HN 0.465 nan 8.380 nan 0.000 0.565 236 S N -2.472 113.345 115.700 0.195 0.000 2.571 236 S HA -0.094 4.376 4.470 -0.001 0.000 0.245 236 S C 0.311 175.004 174.600 0.156 0.000 0.976 236 S CA 0.758 59.051 58.200 0.155 0.000 0.954 236 S CB -0.557 62.731 63.200 0.146 0.000 0.756 236 S HN 0.669 nan 8.310 nan 0.000 0.535 237 E N 0.085 120.411 120.200 0.211 0.000 2.583 237 E HA 0.397 4.746 4.350 -0.001 0.000 0.213 237 E C 1.032 177.651 176.600 0.031 0.000 0.989 237 E CA 0.363 56.879 56.400 0.193 0.000 0.991 237 E CB 0.666 30.573 29.700 0.345 0.000 1.040 237 E HN 0.479 nan 8.360 nan 0.000 0.481 238 G N 0.472 109.281 108.800 0.015 0.000 2.136 238 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.242 238 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.242 238 G C -0.181 174.560 174.900 -0.265 0.000 0.989 238 G CA 0.031 45.037 45.100 -0.157 0.000 0.682 238 G HN 0.204 nan 8.290 nan 0.000 0.522 239 F N -1.042 118.965 119.950 0.094 0.000 2.507 239 F HA 0.689 5.216 4.527 -0.001 0.000 0.327 239 F C 0.486 176.340 175.800 0.090 0.000 1.068 239 F CA -1.386 56.664 58.000 0.084 0.000 0.965 239 F CB 1.527 40.598 39.000 0.118 0.000 1.192 239 F HN 0.056 nan 8.300 nan 0.000 0.476 240 L N 2.697 124.076 121.223 0.259 0.000 2.410 240 L HA 0.252 4.591 4.340 -0.001 0.000 0.273 240 L C -0.211 176.752 176.870 0.153 0.000 1.144 240 L CA 0.382 55.317 54.840 0.158 0.000 0.863 240 L CB 0.246 42.334 42.059 0.048 0.000 1.140 240 L HN 0.703 nan 8.230 nan 0.000 0.463 241 E N 5.122 125.416 120.200 0.157 0.000 2.238 241 E HA 0.446 4.795 4.350 -0.001 0.000 0.267 241 E C -1.294 175.380 176.600 0.123 0.000 0.887 241 E CA -0.791 55.687 56.400 0.130 0.000 0.769 241 E CB 1.384 31.192 29.700 0.180 0.000 1.187 241 E HN 0.689 nan 8.360 nan 0.000 0.416 242 I N 2.796 123.414 120.570 0.081 0.000 2.331 242 I HA 0.280 4.450 4.170 -0.001 0.000 0.292 242 I C 0.111 176.317 176.117 0.147 0.000 0.998 242 I CA -0.237 61.117 61.300 0.089 0.000 1.267 242 I CB 1.679 39.676 38.000 -0.005 0.000 1.386 242 I HN 0.323 nan 8.210 nan 0.000 0.476 243 S N 5.094 120.930 115.700 0.227 0.000 2.618 243 S HA 0.706 5.175 4.470 -0.001 0.000 0.277 243 S C -1.223 173.567 174.600 0.317 0.000 1.138 243 S CA -0.697 57.662 58.200 0.266 0.000 0.844 243 S CB 1.818 65.215 63.200 0.328 0.000 1.127 243 S HN 0.517 nan 8.310 nan 0.000 0.474 244 K N 2.051 122.591 120.400 0.234 0.000 2.541 244 K HA 0.502 4.821 4.320 -0.001 0.000 0.250 244 K C -0.812 175.845 176.600 0.095 0.000 0.950 244 K CA -0.739 55.625 56.287 0.128 0.000 0.805 244 K CB 0.551 33.066 32.500 0.024 0.000 1.166 244 K HN 0.456 nan 8.250 nan 0.000 0.430 248 N N 0.383 119.100 118.700 0.029 0.000 2.746 248 N HA 0.388 5.128 4.740 -0.001 0.000 0.250 248 N C 0.347 175.913 175.510 0.094 0.000 1.146 248 N CA 0.070 53.153 53.050 0.056 0.000 0.828 248 N CB 1.186 39.694 38.487 0.036 0.000 1.158 248 N HN 0.438 nan 8.380 nan 0.000 0.519 249 A N 1.959 124.866 122.820 0.145 0.000 1.958 249 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 249 A C 2.216 179.861 177.584 0.101 0.000 1.178 249 A CA 2.153 54.327 52.037 0.228 0.000 0.642 249 A CB -0.504 18.634 19.000 0.230 0.000 0.816 249 A HN 0.610 nan 8.150 nan 0.000 0.453 250 S N -0.630 115.090 115.700 0.033 0.000 2.353 250 S HA -0.221 4.249 4.470 -0.001 0.000 0.222 250 S C 2.344 176.954 174.600 0.017 0.000 1.035 250 S CA 2.755 60.948 58.200 -0.012 0.000 1.025 250 S CB -0.473 62.694 63.200 -0.056 0.000 0.902 250 S HN 0.830 nan 8.310 nan 0.000 0.440 251 K N 1.060 121.477 120.400 0.028 0.000 2.097 251 K HA 0.170 4.489 4.320 -0.001 0.000 0.205 251 K C 2.131 178.763 176.600 0.053 0.000 1.050 251 K CA 1.470 57.775 56.287 0.031 0.000 0.938 251 K CB -1.196 31.318 32.500 0.024 0.000 0.718 251 K HN 0.587 nan 8.250 nan 0.000 0.442 252 L N -0.340 120.941 121.223 0.096 0.000 2.093 252 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 252 L C 2.344 179.291 176.870 0.128 0.000 1.085 252 L CA 0.988 55.916 54.840 0.147 0.000 0.755 252 L CB -0.161 42.069 42.059 0.284 0.000 0.904 252 L HN 0.253 nan 8.230 nan 0.000 0.435 253 L N -1.351 119.921 121.223 0.082 0.000 2.616 253 L HA 0.098 4.438 4.340 -0.001 0.000 0.229 253 L C 0.736 177.658 176.870 0.087 0.000 1.110 253 L CA 0.027 54.895 54.840 0.047 0.000 0.884 253 L CB -0.202 41.825 42.059 -0.053 0.000 1.115 253 L HN 0.390 nan 8.230 nan 0.000 0.481 254 N N 0.635 119.364 118.700 0.048 0.000 2.754 254 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 254 N C -0.536 175.031 175.510 0.096 0.000 1.093 254 N CA -0.318 52.738 53.050 0.011 0.000 0.699 254 N CB -0.330 38.100 38.487 -0.096 0.000 1.016 254 N HN 0.031 nan 8.380 nan 0.000 0.552 255 V N 1.043 121.016 119.914 0.099 0.000 2.432 255 V HA 0.316 4.436 4.120 -0.001 0.000 0.275 255 V C 0.349 176.452 176.094 0.016 0.000 1.043 255 V CA -0.167 62.186 62.300 0.088 0.000 0.925 255 V CB 1.660 33.465 31.823 -0.031 0.000 0.985 255 V HN 0.275 nan 8.190 nan 0.000 0.466 256 D N 2.259 122.684 120.400 0.040 0.000 2.467 256 D HA 0.391 5.031 4.640 -0.001 0.000 0.245 256 D C -0.655 175.639 176.300 -0.010 0.000 1.038 256 D CA -0.595 53.425 54.000 0.034 0.000 1.038 256 D CB 1.109 41.968 40.800 0.097 0.000 1.278 256 D HN 0.362 nan 8.370 nan 0.000 0.564 257 Y N 1.451 121.710 120.300 -0.069 0.000 2.805 257 Y HA 0.066 4.616 4.550 -0.001 0.000 0.337 257 Y C 1.270 177.075 175.900 -0.157 0.000 1.252 257 Y CA 0.908 58.940 58.100 -0.113 0.000 1.515 257 Y CB 0.242 38.648 38.460 -0.089 0.000 1.305 257 Y HN 0.335 nan 8.280 nan 0.000 0.600 258 L N -0.206 120.969 121.223 -0.080 0.000 5.044 258 L HA -0.303 4.037 4.340 -0.001 0.000 0.412 258 L C -0.420 176.393 176.870 -0.095 0.000 0.971 258 L CA 0.232 54.987 54.840 -0.141 0.000 1.411 258 L CB -1.291 40.660 42.059 -0.181 0.000 1.884 258 L HN 0.624 nan 8.230 nan 0.000 0.631 259 D N 2.161 122.505 120.400 -0.093 0.000 2.455 259 D HA 0.165 4.805 4.640 -0.001 0.000 0.241 259 D C 0.685 176.914 176.300 -0.120 0.000 1.138 259 D CA 0.395 54.327 54.000 -0.114 0.000 0.877 259 D CB 0.610 41.309 40.800 -0.169 0.000 1.187 259 D HN 0.224 nan 8.370 nan 0.000 0.451 260 E N 1.285 121.418 120.200 -0.111 0.000 2.344 260 E HA 0.136 4.486 4.350 -0.001 0.000 0.270 260 E C -0.056 176.480 176.600 -0.107 0.000 1.021 260 E CA -0.231 56.116 56.400 -0.089 0.000 0.887 260 E CB 0.855 30.515 29.700 -0.067 0.000 0.997 260 E HN 0.233 nan 8.360 nan 0.000 0.429 261 I N 2.728 123.248 120.570 -0.084 0.000 2.412 261 I HA 0.276 4.445 4.170 -0.001 0.000 0.296 261 I C -0.025 176.054 176.117 -0.063 0.000 0.987 261 I CA -0.261 60.989 61.300 -0.084 0.000 1.180 261 I CB 1.492 39.447 38.000 -0.075 0.000 1.340 261 I HN 0.617 nan 8.210 nan 0.000 0.455 262 E N 6.213 126.374 120.200 -0.066 0.000 2.343 262 E HA 0.454 4.803 4.350 -0.001 0.000 0.260 262 E C -1.181 175.389 176.600 -0.051 0.000 0.908 262 E CA -0.376 55.993 56.400 -0.051 0.000 0.814 262 E CB 1.649 31.322 29.700 -0.046 0.000 1.302 262 E HN 0.466 nan 8.360 nan 0.000 0.408 263 I N 3.456 123.997 120.570 -0.049 0.000 2.713 263 I HA 0.354 4.523 4.170 -0.001 0.000 0.300 263 I C 0.431 176.523 176.117 -0.041 0.000 1.009 263 I CA 0.134 61.404 61.300 -0.051 0.000 1.305 263 I CB 1.027 38.989 38.000 -0.064 0.000 1.430 263 I HN 0.616 nan 8.210 nan 0.000 0.546 264 E N 0.000 120.178 120.200 -0.036 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 264 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 264 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440