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 1ire_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENILRKSDE EIQKEITARV KALESMLIEQ GILTTSMIDR MAEIYENEVG DATA SEQUENCE PHLGAKVVVK AWTDPEFKKR LLADGTEACK ELGIGGLQGE DMMWVENTDE DATA SEQUENCE VHHVVVCTLX SXYPWPVLGL PPNWFKEPQY RSRVVREPRQ LLKEEFGFEV DATA SEQUENCE PPSKEIKVWD SSSEMRFVVL PQRPAGTDGW SEEELATLVT RESMIGVEPA DATA SEQUENCE KAV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 E N 1.919 122.124 120.200 0.009 0.000 2.415 3 E HA 0.188 4.539 4.350 0.002 0.000 0.263 3 E C -0.466 176.138 176.600 0.008 0.000 0.995 3 E CA -0.043 56.362 56.400 0.008 0.000 0.915 3 E CB 0.374 30.078 29.700 0.006 0.000 0.951 3 E HN 0.456 nan 8.360 nan 0.000 0.449 4 N N 4.794 123.498 118.700 0.007 0.000 2.558 4 N HA 0.075 4.816 4.740 0.002 0.000 0.285 4 N C 0.366 175.880 175.510 0.006 0.000 1.112 4 N CA -0.547 52.507 53.050 0.007 0.000 0.857 4 N CB 0.826 39.318 38.487 0.008 0.000 1.376 4 N HN 0.654 nan 8.380 nan 0.000 0.526 5 I N 0.884 121.457 120.570 0.005 0.000 2.850 5 I HA -0.071 4.100 4.170 0.002 0.000 0.266 5 I C 0.588 176.708 176.117 0.005 0.000 1.257 5 I CA 1.043 62.346 61.300 0.005 0.000 1.465 5 I CB -0.005 37.998 38.000 0.004 0.000 1.091 5 I HN 0.365 nan 8.210 nan 0.000 0.467 6 L N 0.345 121.571 121.223 0.005 0.000 2.477 6 L HA 0.222 4.563 4.340 0.002 0.000 0.220 6 L C 1.512 178.385 176.870 0.005 0.000 1.106 6 L CA 0.033 54.876 54.840 0.005 0.000 0.851 6 L CB -0.400 41.662 42.059 0.005 0.000 0.994 6 L HN 0.170 nan 8.230 nan 0.000 0.462 7 R N 1.782 122.285 120.500 0.006 0.000 2.390 7 R HA 0.195 4.536 4.340 0.002 0.000 0.291 7 R C -0.012 176.292 176.300 0.006 0.000 1.070 7 R CA -0.280 55.824 56.100 0.007 0.000 1.014 7 R CB 0.795 31.100 30.300 0.008 0.000 1.007 7 R HN 0.038 nan 8.270 nan 0.000 0.466 8 K N 1.117 121.520 120.400 0.006 0.000 2.187 8 K HA 0.047 4.368 4.320 0.002 0.000 0.247 8 K C 0.263 176.866 176.600 0.006 0.000 1.019 8 K CA -0.108 56.182 56.287 0.006 0.000 0.893 8 K CB 0.544 33.047 32.500 0.005 0.000 1.025 8 K HN 0.714 nan 8.250 nan 0.000 0.500 9 S N 0.285 115.988 115.700 0.005 0.000 2.584 9 S HA 0.009 4.480 4.470 0.002 0.000 0.270 9 S C 0.433 175.036 174.600 0.006 0.000 1.346 9 S CA -0.561 57.642 58.200 0.006 0.000 1.018 9 S CB 0.733 63.936 63.200 0.005 0.000 0.899 9 S HN 0.468 nan 8.310 nan 0.000 0.542 10 D N 0.771 121.175 120.400 0.007 0.000 2.149 10 D HA -0.124 4.517 4.640 0.002 0.000 0.198 10 D C 1.722 178.025 176.300 0.006 0.000 0.990 10 D CA 1.549 55.553 54.000 0.007 0.000 0.839 10 D CB -0.316 40.489 40.800 0.008 0.000 0.948 10 D HN 0.877 nan 8.370 nan 0.000 0.460 11 E N 0.498 120.701 120.200 0.005 0.000 2.051 11 E HA -0.182 4.169 4.350 0.002 0.000 0.192 11 E C 1.715 178.317 176.600 0.004 0.000 0.991 11 E CA 0.884 57.286 56.400 0.004 0.000 0.799 11 E CB 0.248 29.951 29.700 0.004 0.000 0.748 11 E HN 0.070 nan 8.360 nan 0.000 0.449 12 E N 0.492 120.695 120.200 0.004 0.000 2.106 12 E HA -0.157 4.194 4.350 0.002 0.000 0.192 12 E C 2.222 178.824 176.600 0.004 0.000 0.984 12 E CA 0.740 57.142 56.400 0.004 0.000 0.806 12 E CB -0.181 29.521 29.700 0.004 0.000 0.750 12 E HN 0.453 nan 8.360 nan 0.000 0.458 13 I N 1.180 121.753 120.570 0.005 0.000 2.179 13 I HA -0.281 3.890 4.170 0.002 0.000 0.242 13 I C 2.509 178.629 176.117 0.004 0.000 1.088 13 I CA 1.013 62.316 61.300 0.005 0.000 1.357 13 I CB -0.200 37.804 38.000 0.006 0.000 1.051 13 I HN 0.041 nan 8.210 nan 0.000 0.409 14 Q N 0.663 120.465 119.800 0.004 0.000 2.124 14 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 14 Q C 2.152 178.154 176.000 0.003 0.000 0.977 14 Q CA 1.404 57.209 55.803 0.003 0.000 0.850 14 Q CB -0.349 28.391 28.738 0.003 0.000 0.901 14 Q HN 0.490 nan 8.270 nan 0.000 0.429 15 K N 0.735 121.137 120.400 0.003 0.000 2.057 15 K HA -0.210 4.111 4.320 0.002 0.000 0.207 15 K C 1.915 178.516 176.600 0.003 0.000 1.049 15 K CA 1.480 57.769 56.287 0.003 0.000 0.931 15 K CB 0.101 32.603 32.500 0.003 0.000 0.714 15 K HN -0.041 nan 8.250 nan 0.000 0.440 16 E N 1.083 121.284 120.200 0.003 0.000 2.047 16 E HA -0.126 4.225 4.350 0.002 0.000 0.191 16 E C 1.822 178.424 176.600 0.003 0.000 0.987 16 E CA 1.416 57.818 56.400 0.003 0.000 0.799 16 E CB -0.172 29.530 29.700 0.004 0.000 0.752 16 E HN 0.390 nan 8.360 nan 0.000 0.449 17 I N 0.224 120.795 120.570 0.003 0.000 2.226 17 I HA -0.282 3.889 4.170 0.002 0.000 0.245 17 I C 2.200 178.318 176.117 0.002 0.000 1.100 17 I CA 1.581 62.883 61.300 0.002 0.000 1.374 17 I CB -0.550 37.451 38.000 0.002 0.000 1.057 17 I HN 0.161 nan 8.210 nan 0.000 0.413 18 T N 0.864 115.418 114.554 0.001 0.000 2.684 18 T HA -0.220 4.131 4.350 0.002 0.000 0.267 18 T C 2.035 176.736 174.700 0.001 0.000 1.036 18 T CA 1.645 63.746 62.100 0.001 0.000 1.148 18 T CB -0.342 68.526 68.868 0.001 0.000 0.863 18 T HN 0.507 nan 8.240 nan 0.000 0.436 19 A N 1.659 124.480 122.820 0.002 0.000 1.898 19 A HA -0.089 4.232 4.320 0.002 0.000 0.216 19 A C 2.392 179.977 177.584 0.002 0.000 1.181 19 A CA 1.254 53.292 52.037 0.002 0.000 0.620 19 A CB -0.443 18.558 19.000 0.002 0.000 0.819 19 A HN 0.406 nan 8.150 nan 0.000 0.442 20 R N -0.659 119.842 120.500 0.002 0.000 2.092 20 R HA -0.067 4.274 4.340 0.002 0.000 0.231 20 R C 2.011 178.313 176.300 0.003 0.000 1.119 20 R CA 1.422 57.523 56.100 0.003 0.000 0.970 20 R CB -0.538 29.764 30.300 0.003 0.000 0.864 20 R HN 0.407 nan 8.270 nan 0.000 0.440 21 V N 1.346 121.261 119.914 0.002 0.000 2.358 21 V HA -0.224 3.897 4.120 0.002 0.000 0.246 21 V C 2.350 178.445 176.094 0.002 0.000 1.047 21 V CA 1.623 63.924 62.300 0.002 0.000 1.035 21 V CB -0.399 31.424 31.823 0.000 0.000 0.658 21 V HN 0.272 nan 8.190 nan 0.000 0.452 22 K N 0.141 120.542 120.400 0.002 0.000 2.147 22 K HA -0.139 4.182 4.320 0.002 0.000 0.205 22 K C 2.158 178.760 176.600 0.003 0.000 1.049 22 K CA 1.380 57.668 56.287 0.002 0.000 0.936 22 K CB -0.273 32.228 32.500 0.002 0.000 0.722 22 K HN 0.441 nan 8.250 nan 0.000 0.446 23 A N 1.013 123.835 122.820 0.003 0.000 1.873 23 A HA -0.140 4.181 4.320 0.002 0.000 0.215 23 A C 2.007 179.593 177.584 0.003 0.000 1.186 23 A CA 1.252 53.290 52.037 0.003 0.000 0.616 23 A CB -0.628 18.374 19.000 0.003 0.000 0.823 23 A HN 0.358 nan 8.150 nan 0.000 0.442 24 L N 0.200 121.425 121.223 0.004 0.000 2.046 24 L HA -0.140 4.201 4.340 0.002 0.000 0.208 24 L C 2.262 179.135 176.870 0.005 0.000 1.077 24 L CA 2.646 57.488 54.840 0.004 0.000 0.747 24 L CB -0.638 41.424 42.059 0.005 0.000 0.896 24 L HN 0.621 nan 8.230 nan 0.000 0.432 25 E N -0.752 119.450 120.200 0.004 0.000 2.085 25 E HA -0.251 4.100 4.350 0.002 0.000 0.194 25 E C 2.193 178.796 176.600 0.005 0.000 0.994 25 E CA 1.556 57.958 56.400 0.005 0.000 0.801 25 E CB -0.141 29.561 29.700 0.004 0.000 0.743 25 E HN 0.726 nan 8.360 nan 0.000 0.453 26 S N 0.157 115.859 115.700 0.004 0.000 2.383 26 S HA -0.202 4.269 4.470 0.002 0.000 0.229 26 S C 2.055 176.657 174.600 0.004 0.000 1.030 26 S CA 1.463 59.666 58.200 0.004 0.000 1.002 26 S CB -0.352 62.850 63.200 0.003 0.000 0.829 26 S HN 0.269 nan 8.310 nan 0.000 0.467 27 M N 0.859 120.461 119.600 0.004 0.000 2.156 27 M HA 0.139 4.620 4.480 0.002 0.000 0.264 27 M C 2.191 178.494 176.300 0.005 0.000 1.067 27 M CA 1.196 56.498 55.300 0.005 0.000 1.131 27 M CB -0.536 32.067 32.600 0.005 0.000 1.368 27 M HN 0.281 nan 8.290 nan 0.000 0.416 28 L N -0.163 121.064 121.223 0.006 0.000 2.141 28 L HA -0.159 4.182 4.340 0.002 0.000 0.209 28 L C 2.301 179.175 176.870 0.007 0.000 1.094 28 L CA 1.001 55.845 54.840 0.007 0.000 0.763 28 L CB -0.598 41.466 42.059 0.008 0.000 0.908 28 L HN 0.329 nan 8.230 nan 0.000 0.437 29 I N -0.114 120.460 120.570 0.006 0.000 2.252 29 I HA -0.248 3.923 4.170 0.002 0.000 0.245 29 I C 2.382 178.502 176.117 0.006 0.000 1.102 29 I CA 1.291 62.595 61.300 0.006 0.000 1.385 29 I CB -0.175 37.829 38.000 0.005 0.000 1.064 29 I HN 0.276 nan 8.210 nan 0.000 0.414 30 E N 0.386 120.589 120.200 0.005 0.000 2.204 30 E HA -0.247 4.104 4.350 0.002 0.000 0.195 30 E C 2.006 178.609 176.600 0.005 0.000 0.990 30 E CA 0.851 57.254 56.400 0.005 0.000 0.821 30 E CB -0.043 29.659 29.700 0.004 0.000 0.750 30 E HN 0.566 nan 8.360 nan 0.000 0.477 31 Q N -0.704 119.099 119.800 0.005 0.000 2.435 31 Q HA -0.002 4.339 4.340 0.002 0.000 0.207 31 Q C 1.102 177.106 176.000 0.006 0.000 0.956 31 Q CA 0.534 56.340 55.803 0.006 0.000 0.917 31 Q CB 0.490 29.232 28.738 0.006 0.000 0.997 31 Q HN 0.414 nan 8.270 nan 0.000 0.497 32 G N 1.656 110.459 108.800 0.006 0.000 2.148 32 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 32 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 32 G C 0.668 175.573 174.900 0.008 0.000 0.981 32 G CA 0.603 45.707 45.100 0.007 0.000 0.670 32 G HN 0.561 nan 8.290 nan 0.000 0.528 33 I N -2.767 117.809 120.570 0.009 0.000 3.968 33 I HA 0.727 4.898 4.170 0.002 0.000 0.328 33 I C 0.429 176.554 176.117 0.012 0.000 1.290 33 I CA -0.216 61.091 61.300 0.011 0.000 1.163 33 I CB 0.448 38.455 38.000 0.011 0.000 1.024 33 I HN 0.141 nan 8.210 nan 0.000 0.413 34 L N 1.946 123.176 121.223 0.011 0.000 2.431 34 L HA 0.708 5.049 4.340 0.002 0.000 0.266 34 L C -0.448 176.428 176.870 0.010 0.000 0.978 34 L CA 0.059 54.906 54.840 0.012 0.000 0.822 34 L CB 2.173 44.239 42.059 0.011 0.000 1.310 34 L HN 0.357 nan 8.230 nan 0.000 0.409 35 T N -1.305 113.256 114.554 0.011 0.000 2.883 35 T HA 0.384 4.735 4.350 0.002 0.000 0.296 35 T C 0.884 175.590 174.700 0.009 0.000 1.117 35 T CA 0.097 62.203 62.100 0.009 0.000 1.006 35 T CB 1.300 70.173 68.868 0.009 0.000 1.191 35 T HN 0.725 nan 8.240 nan 0.000 0.508 36 T N -0.768 113.790 114.554 0.007 0.000 2.867 36 T HA -0.122 4.229 4.350 0.002 0.000 0.268 36 T C 2.173 176.878 174.700 0.008 0.000 1.057 36 T CA 1.585 63.689 62.100 0.007 0.000 1.136 36 T CB -0.990 67.881 68.868 0.005 0.000 0.874 36 T HN 0.817 nan 8.240 nan 0.000 0.466 37 S N 1.488 117.192 115.700 0.008 0.000 2.402 37 S HA 0.008 4.479 4.470 0.002 0.000 0.229 37 S C 2.171 176.779 174.600 0.013 0.000 1.021 37 S CA 0.957 59.163 58.200 0.009 0.000 0.974 37 S CB -0.691 62.513 63.200 0.008 0.000 0.800 37 S HN 0.495 nan 8.310 nan 0.000 0.484 38 M N 1.055 120.664 119.600 0.015 0.000 2.175 38 M HA 0.038 4.519 4.480 0.002 0.000 0.264 38 M C 1.932 178.247 176.300 0.024 0.000 1.063 38 M CA 1.502 56.815 55.300 0.021 0.000 1.119 38 M CB -0.325 32.288 32.600 0.022 0.000 1.377 38 M HN 0.339 nan 8.290 nan 0.000 0.415 39 I N 0.311 120.892 120.570 0.018 0.000 2.202 39 I HA -0.312 3.859 4.170 0.002 0.000 0.242 39 I C 1.730 177.857 176.117 0.017 0.000 1.091 39 I CA 1.257 62.566 61.300 0.016 0.000 1.368 39 I CB -0.684 37.321 38.000 0.010 0.000 1.058 39 I HN 0.255 nan 8.210 nan 0.000 0.410 40 D N 0.396 120.804 120.400 0.013 0.000 2.144 40 D HA -0.190 4.451 4.640 0.002 0.000 0.199 40 D C 2.186 178.495 176.300 0.015 0.000 0.984 40 D CA 0.994 55.001 54.000 0.011 0.000 0.834 40 D CB -0.231 40.573 40.800 0.007 0.000 0.955 40 D HN 0.107 nan 8.370 nan 0.000 0.465 41 R N 0.238 120.750 120.500 0.019 0.000 2.066 41 R HA -0.011 4.330 4.340 0.002 0.000 0.232 41 R C 2.051 178.375 176.300 0.039 0.000 1.131 41 R CA 1.033 57.146 56.100 0.021 0.000 0.955 41 R CB -0.483 29.830 30.300 0.021 0.000 0.851 41 R HN 0.031 nan 8.270 nan 0.000 0.432 42 M N 0.003 119.639 119.600 0.061 0.000 2.117 42 M HA -0.044 4.437 4.480 0.002 0.000 0.262 42 M C 2.193 178.576 176.300 0.137 0.000 1.065 42 M CA 1.957 57.327 55.300 0.116 0.000 1.114 42 M CB -1.147 31.509 32.600 0.093 0.000 1.361 42 M HN 0.338 nan 8.290 nan 0.000 0.408 43 A N -0.378 122.483 122.820 0.069 0.000 1.902 43 A HA -0.204 4.117 4.320 0.002 0.000 0.217 43 A C 2.108 179.719 177.584 0.044 0.000 1.181 43 A CA 1.928 53.996 52.037 0.052 0.000 0.623 43 A CB -0.790 18.221 19.000 0.018 0.000 0.818 43 A HN 0.606 nan 8.150 nan 0.000 0.443 44 E N -0.056 120.156 120.200 0.021 0.000 2.085 44 E HA -0.195 4.156 4.350 0.002 0.000 0.194 44 E C 1.868 178.448 176.600 -0.035 0.000 0.994 44 E CA 1.414 57.812 56.400 -0.005 0.000 0.801 44 E CB -0.255 29.440 29.700 -0.009 0.000 0.743 44 E HN 0.668 nan 8.360 nan 0.000 0.453 45 I N -0.115 120.419 120.570 -0.060 0.000 2.179 45 I HA -0.280 3.891 4.170 0.002 0.000 0.242 45 I C 1.654 177.564 176.117 -0.346 0.000 1.088 45 I CA 1.296 62.466 61.300 -0.216 0.000 1.357 45 I CB -0.248 37.570 38.000 -0.303 0.000 1.051 45 I HN 0.202 nan 8.210 nan 0.000 0.409 46 Y N 0.222 120.486 120.300 -0.059 0.000 2.490 46 Y HA 0.016 4.567 4.550 0.002 0.000 0.281 46 Y C 2.178 178.036 175.900 -0.070 0.000 1.174 46 Y CA 0.286 58.331 58.100 -0.092 0.000 1.295 46 Y CB -0.083 38.263 38.460 -0.191 0.000 1.062 46 Y HN 0.188 nan 8.280 nan 0.000 0.522 47 E N -0.646 119.575 120.200 0.034 0.000 2.290 47 E HA 0.028 4.379 4.350 0.002 0.000 0.197 47 E C 0.948 177.547 176.600 -0.002 0.000 0.948 47 E CA 0.383 56.792 56.400 0.015 0.000 0.895 47 E CB 0.286 29.990 29.700 0.007 0.000 0.865 47 E HN 0.465 nan 8.360 nan 0.000 0.486 48 N N -0.297 118.391 118.700 -0.019 0.000 2.211 48 N HA 0.063 4.804 4.740 0.002 0.000 0.216 48 N C 0.964 176.460 175.510 -0.024 0.000 1.240 48 N CA 0.238 53.271 53.050 -0.028 0.000 0.895 48 N CB 0.785 39.252 38.487 -0.034 0.000 1.102 48 N HN 0.071 nan 8.380 nan 0.000 0.498 49 E N 0.599 120.776 120.200 -0.039 0.000 2.152 49 E HA 0.166 4.517 4.350 0.002 0.000 0.195 49 E C 0.037 176.652 176.600 0.025 0.000 0.934 49 E CA 0.414 56.800 56.400 -0.023 0.000 0.869 49 E CB 0.934 30.579 29.700 -0.091 0.000 0.842 49 E HN -0.123 nan 8.360 nan 0.000 0.472 50 V N 1.444 121.294 119.914 -0.108 0.000 2.350 50 V HA 0.615 4.736 4.120 0.002 0.000 0.276 50 V C 0.225 176.331 176.094 0.019 0.000 1.028 50 V CA -0.256 61.978 62.300 -0.110 0.000 0.860 50 V CB 1.015 32.649 31.823 -0.315 0.000 0.990 50 V HN 0.320 nan 8.190 nan 0.000 0.453 51 G N 5.073 113.876 108.800 0.005 0.000 2.663 51 G HA2 0.526 4.487 3.960 0.002 0.000 0.299 51 G HA3 0.526 4.487 3.960 0.002 0.000 0.299 51 G C -2.528 172.349 174.900 -0.037 0.000 1.372 51 G CA -0.582 44.569 45.100 0.086 0.000 0.781 51 G HN 0.346 nan 8.290 nan 0.000 0.491 52 P HA -0.144 nan 4.420 nan 0.000 0.226 52 P C 1.154 178.459 177.300 0.009 0.000 1.146 52 P CA 1.279 64.392 63.100 0.022 0.000 0.773 52 P CB -0.225 31.516 31.700 0.068 0.000 0.772 53 H N -0.541 118.538 119.070 0.015 0.000 2.491 53 H HA 0.037 4.593 4.556 0.001 0.000 0.290 53 H C 1.851 177.179 175.328 0.000 0.000 1.050 53 H CA 0.496 56.548 56.048 0.005 0.000 1.309 53 H CB -1.169 28.593 29.762 0.000 0.000 1.392 53 H HN 0.164 nan 8.280 nan 0.000 0.554 54 L N 0.639 121.537 121.223 -0.542 0.000 2.044 54 L HA 0.014 4.355 4.340 0.002 0.000 0.205 54 L C 3.058 179.864 176.870 -0.107 0.000 1.075 54 L CA 1.051 55.695 54.840 -0.327 0.000 0.747 54 L CB -0.670 41.183 42.059 -0.343 0.000 0.903 54 L HN 0.387 nan 8.230 nan 0.000 0.435 55 G N -0.320 108.450 108.800 -0.049 0.000 2.422 55 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 55 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 55 G C 1.774 176.707 174.900 0.055 0.000 1.146 55 G CA 0.783 45.940 45.100 0.095 0.000 0.769 55 G HN 0.449 nan 8.290 nan 0.000 0.547 56 A N 0.879 123.690 122.820 -0.015 0.000 1.933 56 A HA -0.014 4.306 4.320 0.002 0.000 0.218 56 A C 2.296 179.816 177.584 -0.106 0.000 1.175 56 A CA 1.946 53.946 52.037 -0.062 0.000 0.628 56 A CB -0.330 18.662 19.000 -0.012 0.000 0.814 56 A HN 0.393 nan 8.150 nan 0.000 0.444 57 K N -0.475 119.879 120.400 -0.077 0.000 2.057 57 K HA -0.068 4.253 4.320 0.002 0.000 0.207 57 K C 1.837 178.341 176.600 -0.161 0.000 1.049 57 K CA 1.415 57.641 56.287 -0.102 0.000 0.931 57 K CB -0.326 32.124 32.500 -0.084 0.000 0.714 57 K HN 0.323 nan 8.250 nan 0.000 0.440 58 V N 0.870 120.696 119.914 -0.145 0.000 2.358 58 V HA -0.208 3.913 4.120 0.002 0.000 0.246 58 V C 2.249 178.202 176.094 -0.235 0.000 1.047 58 V CA 1.397 63.586 62.300 -0.185 0.000 1.035 58 V CB -0.315 31.351 31.823 -0.262 0.000 0.658 58 V HN 0.074 nan 8.190 nan 0.000 0.452 59 V N 0.880 120.623 119.914 -0.284 0.000 2.295 59 V HA -0.221 3.900 4.120 0.002 0.000 0.246 59 V C 2.605 178.296 176.094 -0.672 0.000 1.049 59 V CA 2.272 64.279 62.300 -0.490 0.000 1.024 59 V CB -0.624 30.864 31.823 -0.557 0.000 0.648 59 V HN 0.575 nan 8.190 nan 0.000 0.447 60 V N -1.280 118.350 119.914 -0.474 0.000 2.626 60 V HA -0.205 3.916 4.120 0.002 0.000 0.252 60 V C 2.268 178.339 176.094 -0.038 0.000 1.067 60 V CA 2.297 64.473 62.300 -0.208 0.000 1.081 60 V CB -0.812 30.978 31.823 -0.054 0.000 0.686 60 V HN 0.537 nan 8.190 nan 0.000 0.468 61 K N 0.844 121.170 120.400 -0.124 0.000 2.062 61 K HA 0.025 4.346 4.320 0.002 0.000 0.205 61 K C 2.255 178.905 176.600 0.083 0.000 1.051 61 K CA 1.359 57.559 56.287 -0.145 0.000 0.941 61 K CB -0.404 31.777 32.500 -0.531 0.000 0.719 61 K HN 0.555 nan 8.250 nan 0.000 0.440 62 A N 0.536 123.465 122.820 0.182 0.000 1.930 62 A HA -0.150 4.171 4.320 0.002 0.000 0.217 62 A C 1.665 179.408 177.584 0.264 0.000 1.175 62 A CA 1.059 53.242 52.037 0.243 0.000 0.627 62 A CB -0.794 18.231 19.000 0.041 0.000 0.815 62 A HN 0.478 nan 8.150 nan 0.000 0.443 63 W N 0.724 122.059 121.300 0.059 0.000 2.402 63 W HA -0.055 4.606 4.660 0.002 0.000 0.286 63 W C 2.224 178.762 176.519 0.033 0.000 1.221 63 W CA 1.854 59.221 57.345 0.038 0.000 1.257 63 W CB -1.030 28.449 29.460 0.032 0.000 1.120 63 W HN 0.527 nan 8.180 nan 0.000 0.551 64 T N -3.597 111.117 114.554 0.267 0.000 3.092 64 T HA 0.104 4.455 4.350 0.002 0.000 0.258 64 T C -0.256 174.510 174.700 0.110 0.000 1.031 64 T CA 0.013 62.207 62.100 0.158 0.000 0.925 64 T CB 0.303 69.251 68.868 0.134 0.000 1.036 64 T HN -0.182 nan 8.240 nan 0.000 0.544 65 D N 1.060 121.539 120.400 0.131 0.000 2.323 65 D HA 0.337 4.978 4.640 0.002 0.000 0.242 65 D C -2.441 173.942 176.300 0.138 0.000 1.347 65 D CA -2.054 52.016 54.000 0.118 0.000 0.988 65 D CB 2.166 43.032 40.800 0.109 0.000 1.314 65 D HN -0.149 nan 8.370 nan 0.000 0.564 66 P HA -0.119 nan 4.420 nan 0.000 0.216 66 P C 1.145 178.474 177.300 0.049 0.000 1.150 66 P CA 0.917 64.057 63.100 0.067 0.000 0.837 66 P CB 0.579 32.308 31.700 0.048 0.000 0.786 67 E N -1.430 118.806 120.200 0.060 0.000 2.072 67 E HA -0.145 4.206 4.350 0.002 0.000 0.191 67 E C 1.847 178.472 176.600 0.041 0.000 0.985 67 E CA 0.910 57.336 56.400 0.042 0.000 0.801 67 E CB -1.038 28.691 29.700 0.048 0.000 0.750 67 E HN 0.291 nan 8.360 nan 0.000 0.452 68 F N 2.290 122.214 119.950 -0.044 0.000 2.171 68 F HA -0.139 4.389 4.527 0.001 0.000 0.300 68 F C 2.303 178.043 175.800 -0.099 0.000 1.090 68 F CA 1.533 59.488 58.000 -0.076 0.000 1.293 68 F CB -0.021 38.926 39.000 -0.087 0.000 1.013 68 F HN -0.110 nan 8.300 nan 0.000 0.486 69 K N 0.588 120.908 120.400 -0.134 0.000 2.063 69 K HA -0.221 4.100 4.320 0.002 0.000 0.208 69 K C 2.096 178.550 176.600 -0.244 0.000 1.048 69 K CA 1.759 57.919 56.287 -0.211 0.000 0.928 69 K CB -0.120 32.371 32.500 -0.015 0.000 0.713 69 K HN 0.268 nan 8.250 nan 0.000 0.442 70 K N 0.104 120.412 120.400 -0.154 0.000 2.057 70 K HA -0.118 4.203 4.320 0.002 0.000 0.207 70 K C 2.277 178.768 176.600 -0.183 0.000 1.049 70 K CA 1.466 57.679 56.287 -0.123 0.000 0.931 70 K CB -0.075 32.386 32.500 -0.065 0.000 0.714 70 K HN 0.157 nan 8.250 nan 0.000 0.440 71 R N 0.575 120.924 120.500 -0.252 0.000 2.092 71 R HA -0.109 4.232 4.340 0.002 0.000 0.231 71 R C 2.380 178.446 176.300 -0.390 0.000 1.119 71 R CA 0.919 56.855 56.100 -0.274 0.000 0.970 71 R CB -0.456 29.695 30.300 -0.247 0.000 0.864 71 R HN 0.114 nan 8.270 nan 0.000 0.440 72 L N 1.235 122.066 121.223 -0.655 0.000 2.046 72 L HA -0.134 4.207 4.340 0.002 0.000 0.208 72 L C 1.944 178.594 176.870 -0.366 0.000 1.077 72 L CA 1.684 56.103 54.840 -0.701 0.000 0.747 72 L CB -0.280 41.171 42.059 -1.013 0.000 0.896 72 L HN 0.112 nan 8.230 nan 0.000 0.432 73 L N -0.971 120.100 121.223 -0.253 0.000 2.291 73 L HA -0.039 4.302 4.340 0.002 0.000 0.214 73 L C 2.527 179.352 176.870 -0.075 0.000 1.120 73 L CA 0.743 55.517 54.840 -0.110 0.000 0.799 73 L CB -0.808 41.205 42.059 -0.075 0.000 0.925 73 L HN 0.351 nan 8.230 nan 0.000 0.446 74 A N -1.326 121.433 122.820 -0.101 0.000 1.898 74 A HA -0.094 4.227 4.320 0.002 0.000 0.214 74 A C 0.826 178.379 177.584 -0.052 0.000 1.183 74 A CA 1.042 53.041 52.037 -0.063 0.000 0.622 74 A CB 0.091 19.050 19.000 -0.068 0.000 0.824 74 A HN 0.313 nan 8.150 nan 0.000 0.444 75 D N -2.029 118.322 120.400 -0.081 0.000 2.337 75 D HA 0.319 4.960 4.640 0.002 0.000 0.238 75 D C 0.967 177.222 176.300 -0.076 0.000 1.331 75 D CA 0.416 54.382 54.000 -0.056 0.000 0.967 75 D CB 0.751 41.521 40.800 -0.050 0.000 1.382 75 D HN 0.059 nan 8.370 nan 0.000 0.549 76 G N 1.744 110.535 108.800 -0.014 0.000 2.440 76 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 76 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 76 G C 1.326 176.243 174.900 0.028 0.000 1.154 76 G CA 1.518 46.644 45.100 0.042 0.000 0.767 76 G HN 0.493 nan 8.290 nan 0.000 0.552 77 T N 0.935 115.505 114.554 0.027 0.000 2.674 77 T HA -0.073 4.278 4.350 0.002 0.000 0.265 77 T C 2.295 176.995 174.700 -0.001 0.000 1.039 77 T CA 1.455 63.565 62.100 0.017 0.000 1.150 77 T CB -0.148 68.718 68.868 -0.003 0.000 0.864 77 T HN 0.211 nan 8.240 nan 0.000 0.427 78 E N 1.235 121.424 120.200 -0.019 0.000 2.077 78 E HA -0.021 4.330 4.350 0.002 0.000 0.193 78 E C 2.531 179.121 176.600 -0.017 0.000 0.989 78 E CA 1.124 57.514 56.400 -0.018 0.000 0.800 78 E CB -0.604 29.081 29.700 -0.025 0.000 0.746 78 E HN 0.510 nan 8.360 nan 0.000 0.452 79 A N 0.837 123.616 122.820 -0.068 0.000 1.877 79 A HA -0.186 4.135 4.320 0.002 0.000 0.216 79 A C 2.605 180.244 177.584 0.092 0.000 1.186 79 A CA 1.474 53.467 52.037 -0.074 0.000 0.620 79 A CB -0.930 17.816 19.000 -0.424 0.000 0.822 79 A HN 0.355 nan 8.150 nan 0.000 0.443 80 C N -0.573 118.736 119.300 0.014 0.000 2.419 80 C HA -0.036 4.425 4.460 0.002 0.000 0.281 80 C C 2.571 177.586 174.990 0.042 0.000 1.336 80 C CA 1.121 60.169 59.018 0.051 0.000 1.770 80 C CB -1.126 26.650 27.740 0.060 0.000 1.929 80 C HN 0.585 nan 8.230 nan 0.000 0.509 81 K N 0.757 121.177 120.400 0.033 0.000 2.283 81 K HA -0.130 4.191 4.320 0.002 0.000 0.202 81 K C 1.763 178.372 176.600 0.015 0.000 1.048 81 K CA 1.011 57.309 56.287 0.019 0.000 0.948 81 K CB -0.150 32.357 32.500 0.012 0.000 0.742 81 K HN 0.625 nan 8.250 nan 0.000 0.458 82 E N 0.479 120.702 120.200 0.039 0.000 2.204 82 E HA -0.127 4.224 4.350 0.002 0.000 0.195 82 E C 1.169 177.747 176.600 -0.037 0.000 0.990 82 E CA 0.728 57.140 56.400 0.020 0.000 0.821 82 E CB 0.096 29.842 29.700 0.078 0.000 0.750 82 E HN 0.285 nan 8.360 nan 0.000 0.477 83 L N -0.392 120.804 121.223 -0.046 0.000 2.700 83 L HA 0.255 4.596 4.340 0.002 0.000 0.234 83 L C 1.013 177.854 176.870 -0.048 0.000 1.156 83 L CA 0.032 54.824 54.840 -0.081 0.000 0.946 83 L CB 0.317 42.301 42.059 -0.124 0.000 1.216 83 L HN 0.192 nan 8.230 nan 0.000 0.493 84 G N 1.443 110.227 108.800 -0.027 0.000 2.179 84 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 84 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 84 G C 0.056 174.947 174.900 -0.015 0.000 1.010 84 G CA 0.088 45.177 45.100 -0.018 0.000 0.736 84 G HN 0.353 nan 8.290 nan 0.000 0.513 85 I N 0.419 120.984 120.570 -0.009 0.000 2.354 85 I HA 0.701 4.872 4.170 0.002 0.000 0.292 85 I C 0.800 176.929 176.117 0.020 0.000 0.989 85 I CA 0.169 61.469 61.300 -0.000 0.000 1.188 85 I CB 1.714 39.713 38.000 -0.001 0.000 1.342 85 I HN 0.470 nan 8.210 nan 0.000 0.457 86 G N 3.068 111.882 108.800 0.025 0.000 2.324 86 G HA2 0.544 4.505 3.960 0.002 0.000 0.293 86 G HA3 0.544 4.505 3.960 0.002 0.000 0.293 86 G C -0.678 174.246 174.900 0.040 0.000 1.297 86 G CA 0.091 45.211 45.100 0.033 0.000 0.853 86 G HN 1.116 nan 8.290 nan 0.000 0.535 87 G N -1.501 107.322 108.800 0.038 0.000 2.295 87 G HA2 0.423 4.384 3.960 0.002 0.000 0.195 87 G HA3 0.423 4.384 3.960 0.002 0.000 0.195 87 G C -0.654 174.283 174.900 0.061 0.000 1.269 87 G CA 0.134 45.266 45.100 0.054 0.000 1.170 87 G HN 2.074 nan 8.290 nan 0.000 0.511 88 L N 1.125 122.420 121.223 0.120 0.000 2.628 88 L HA 0.354 4.695 4.340 0.002 0.000 0.274 88 L C 1.425 178.306 176.870 0.018 0.000 1.209 88 L CA 1.783 56.692 54.840 0.115 0.000 0.930 88 L CB -0.230 42.001 42.059 0.287 0.000 1.183 88 L HN 0.774 nan 8.230 nan 0.000 0.492 89 Q N 3.340 123.013 119.800 -0.212 0.000 2.494 89 Q HA -0.191 4.150 4.340 0.002 0.000 0.266 89 Q C 0.646 176.489 176.000 -0.262 0.000 1.053 89 Q CA 1.233 56.776 55.803 -0.433 0.000 1.029 89 Q CB -1.914 26.134 28.738 -1.151 0.000 1.423 89 Q HN 1.049 nan 8.270 nan 0.000 0.516 90 G N -1.232 107.489 108.800 -0.131 0.000 4.956 90 G HA2 0.296 4.257 3.960 0.002 0.000 0.263 90 G HA3 0.296 4.257 3.960 0.002 0.000 0.263 90 G C 0.658 175.519 174.900 -0.065 0.000 0.958 90 G CA 0.012 45.057 45.100 -0.092 0.000 0.749 90 G HN 0.143 nan 8.290 nan 0.000 0.356 91 E N 0.790 120.942 120.200 -0.079 0.000 2.153 91 E HA -0.006 4.345 4.350 0.002 0.000 0.194 91 E C 0.192 176.755 176.600 -0.062 0.000 0.988 91 E CA 0.971 57.337 56.400 -0.057 0.000 0.811 91 E CB 0.256 29.919 29.700 -0.061 0.000 0.746 91 E HN 0.340 nan 8.360 nan 0.000 0.466 92 D N 0.164 120.506 120.400 -0.096 0.000 2.421 92 D HA 0.240 4.881 4.640 0.002 0.000 0.254 92 D C -0.562 175.648 176.300 -0.150 0.000 1.238 92 D CA -0.097 53.841 54.000 -0.104 0.000 0.919 92 D CB 1.123 41.854 40.800 -0.116 0.000 1.152 92 D HN 0.006 nan 8.370 nan 0.000 0.552 93 M N 1.930 121.474 119.600 -0.093 0.000 2.383 93 M HA 0.456 4.937 4.480 0.002 0.000 0.325 93 M C -0.471 175.802 176.300 -0.045 0.000 1.092 93 M CA -0.576 54.660 55.300 -0.106 0.000 0.961 93 M CB 3.059 35.674 32.600 0.026 0.000 1.672 93 M HN 0.135 nan 8.290 nan 0.000 0.438 94 M N 2.809 122.326 119.600 -0.138 0.000 2.093 94 M HA 0.401 4.882 4.480 0.002 0.000 0.297 94 M C -2.163 174.081 176.300 -0.094 0.000 0.938 94 M CA -0.376 54.904 55.300 -0.032 0.000 0.920 94 M CB 1.393 34.002 32.600 0.015 0.000 1.517 94 M HN 0.656 nan 8.290 nan 0.000 0.427 95 W N 4.838 126.011 121.300 -0.212 0.000 2.315 95 W HA 0.531 5.192 4.660 0.002 0.000 0.316 95 W C -0.402 175.904 176.519 -0.356 0.000 1.211 95 W CA -0.345 56.844 57.345 -0.260 0.000 1.201 95 W CB 1.172 30.505 29.460 -0.211 0.000 1.184 95 W HN 0.441 nan 8.180 nan 0.000 0.544 96 V N 0.278 119.991 119.914 -0.336 0.000 2.540 96 V HA 0.454 4.575 4.120 0.002 0.000 0.302 96 V C -0.455 175.410 176.094 -0.381 0.000 1.035 96 V CA -1.404 60.522 62.300 -0.623 0.000 0.873 96 V CB 1.584 32.542 31.823 -1.442 0.000 0.992 96 V HN 0.612 nan 8.190 nan 0.000 0.428 97 E N 3.900 124.016 120.200 -0.140 0.000 2.194 97 E HA 0.283 4.634 4.350 0.002 0.000 0.284 97 E C -0.495 176.295 176.600 0.316 0.000 1.035 97 E CA -0.620 55.848 56.400 0.113 0.000 0.836 97 E CB 0.731 30.503 29.700 0.120 0.000 1.070 97 E HN 0.818 nan 8.360 nan 0.000 0.401 98 N N 2.554 121.436 118.700 0.304 0.000 2.530 98 N HA 0.148 4.889 4.740 0.002 0.000 0.273 98 N C -0.207 175.425 175.510 0.204 0.000 1.173 98 N CA 0.208 53.424 53.050 0.276 0.000 0.967 98 N CB 1.496 40.132 38.487 0.248 0.000 1.109 98 N HN 0.610 nan 8.380 nan 0.000 0.453 99 T N -2.710 111.939 114.554 0.158 0.000 2.669 99 T HA 0.339 4.690 4.350 0.002 0.000 0.283 99 T C 0.290 175.049 174.700 0.099 0.000 1.019 99 T CA -0.653 61.517 62.100 0.116 0.000 1.039 99 T CB 0.968 69.894 68.868 0.096 0.000 1.374 99 T HN 0.128 nan 8.240 nan 0.000 0.523 100 D N 0.169 120.610 120.400 0.067 0.000 2.312 100 D HA 0.055 4.696 4.640 0.002 0.000 0.211 100 D C 1.318 177.644 176.300 0.044 0.000 0.964 100 D CA 0.967 54.999 54.000 0.053 0.000 0.877 100 D CB 0.172 40.991 40.800 0.032 0.000 0.924 100 D HN 0.609 nan 8.370 nan 0.000 0.515 101 E N -0.618 119.607 120.200 0.041 0.000 2.389 101 E HA 0.128 4.479 4.350 0.002 0.000 0.199 101 E C 0.013 176.623 176.600 0.017 0.000 0.978 101 E CA 0.102 56.518 56.400 0.026 0.000 0.912 101 E CB 1.192 30.906 29.700 0.023 0.000 0.907 101 E HN -0.068 nan 8.360 nan 0.000 0.494 102 V N 0.437 120.364 119.914 0.021 0.000 2.789 102 V HA 0.390 4.511 4.120 0.002 0.000 0.311 102 V C -1.367 174.707 176.094 -0.034 0.000 1.073 102 V CA -1.066 61.208 62.300 -0.044 0.000 0.921 102 V CB 1.894 33.649 31.823 -0.114 0.000 1.009 102 V HN 0.121 nan 8.190 nan 0.000 0.426 103 H N 2.991 121.969 119.070 -0.152 0.000 2.589 103 H HA 0.611 5.168 4.556 0.001 0.000 0.351 103 H C -0.843 174.425 175.328 -0.100 0.000 1.074 103 H CA -0.409 55.608 56.048 -0.051 0.000 1.203 103 H CB 1.160 30.946 29.762 0.040 0.000 1.558 103 H HN 0.747 nan 8.280 nan 0.000 0.522 104 H N 3.280 122.131 119.070 -0.365 0.000 2.499 104 H HA 0.550 5.107 4.556 0.002 0.000 0.340 104 H C -0.853 174.421 175.328 -0.090 0.000 1.148 104 H CA -0.819 55.198 56.048 -0.052 0.000 1.215 104 H CB 2.259 32.011 29.762 -0.017 0.000 1.529 104 H HN 0.366 nan 8.280 nan 0.000 0.510 105 V N 3.070 123.173 119.914 0.316 0.000 2.851 105 V HA 0.332 4.452 4.120 0.002 0.000 0.307 105 V C -0.840 175.482 176.094 0.380 0.000 1.129 105 V CA -0.711 61.779 62.300 0.317 0.000 0.932 105 V CB 1.918 33.950 31.823 0.349 0.000 1.024 105 V HN 0.612 nan 8.190 nan 0.000 0.426 106 V N 4.953 125.101 119.914 0.390 0.000 2.732 106 V HA 1.016 5.137 4.120 0.002 0.000 0.310 106 V C -0.654 175.783 176.094 0.572 0.000 1.053 106 V CA -0.293 62.271 62.300 0.440 0.000 0.957 106 V CB 1.602 33.636 31.823 0.352 0.000 1.018 106 V HN 1.441 nan 8.190 nan 0.000 0.452 107 V N 2.615 122.800 119.914 0.451 0.000 3.264 107 V HA 0.593 4.714 4.120 0.002 0.000 0.294 107 V C -1.313 174.896 176.094 0.191 0.000 1.429 107 V CA -0.151 62.295 62.300 0.243 0.000 1.053 107 V CB 2.065 33.898 31.823 0.017 0.000 1.128 107 V HN 1.494 nan 8.190 nan 0.000 0.452 108 C N 3.691 122.994 119.300 0.006 0.000 2.521 108 C HA 0.512 4.973 4.460 0.002 0.000 0.291 108 C C 1.732 176.710 174.990 -0.020 0.000 1.074 108 C CA 0.361 59.421 59.018 0.071 0.000 1.495 108 C CB -0.392 27.437 27.740 0.148 0.000 1.862 108 C HN 1.174 nan 8.230 nan 0.000 0.418 109 T N 2.273 116.819 114.554 -0.012 0.000 2.915 109 T HA 0.001 4.352 4.350 0.002 0.000 0.269 109 T C 0.937 175.629 174.700 -0.013 0.000 1.071 109 T CA 0.940 63.018 62.100 -0.035 0.000 1.132 109 T CB -0.138 68.709 68.868 -0.035 0.000 0.878 109 T HN 0.651 nan 8.240 nan 0.000 0.479 115 P HA 0.029 nan 4.420 nan 0.000 0.252 115 P C 0.302 177.594 177.300 -0.013 0.000 1.727 115 P CA 0.347 63.295 63.100 -0.253 0.000 1.134 115 P CB -0.218 31.240 31.700 -0.403 0.000 1.876 116 W N 3.326 124.614 121.300 -0.020 0.000 2.321 116 W HA -0.105 4.556 4.660 0.002 0.000 0.306 116 W C -0.850 175.722 176.519 0.088 0.000 1.217 116 W CA 1.304 58.710 57.345 0.102 0.000 1.257 116 W CB -2.808 26.744 29.460 0.153 0.000 1.145 116 W HN 0.422 nan 8.180 nan 0.000 0.509 117 P HA -0.159 nan 4.420 nan 0.000 0.219 117 P C 1.627 178.960 177.300 0.055 0.000 1.146 117 P CA 2.541 65.723 63.100 0.136 0.000 0.808 117 P CB -0.168 31.587 31.700 0.091 0.000 0.779 118 V N -6.025 113.905 119.914 0.028 0.000 3.635 118 V HA 0.220 4.341 4.120 0.002 0.000 0.266 118 V C 1.480 177.538 176.094 -0.060 0.000 1.316 118 V CA 0.642 62.938 62.300 -0.006 0.000 1.060 118 V CB -0.618 31.248 31.823 0.073 0.000 0.820 118 V HN -0.011 nan 8.190 nan 0.000 0.447 119 L N 0.760 121.946 121.223 -0.061 0.000 2.920 119 L HA 0.700 5.041 4.340 0.002 0.000 0.257 119 L C 1.314 178.265 176.870 0.135 0.000 1.150 119 L CA 0.457 55.273 54.840 -0.040 0.000 0.959 119 L CB 0.415 42.292 42.059 -0.304 0.000 1.321 119 L HN 0.581 nan 8.230 nan 0.000 0.555 120 G N 1.277 110.183 108.800 0.177 0.000 2.645 120 G HA2 -0.258 3.703 3.960 0.002 0.000 0.239 120 G HA3 -0.258 3.703 3.960 0.002 0.000 0.239 120 G C -0.348 174.631 174.900 0.131 0.000 1.331 120 G CA -0.645 44.575 45.100 0.200 0.000 0.890 120 G HN 0.035 nan 8.290 nan 0.000 0.572 121 L N 2.502 123.634 121.223 -0.152 0.000 2.426 121 L HA 0.336 4.677 4.340 0.002 0.000 0.271 121 L C -1.161 175.479 176.870 -0.383 0.000 1.169 121 L CA -1.429 53.136 54.840 -0.459 0.000 0.836 121 L CB 0.555 42.269 42.059 -0.576 0.000 1.112 121 L HN 0.503 nan 8.230 nan 0.000 0.465 122 P HA 0.153 nan 4.420 nan 0.000 0.271 122 P C -2.569 174.329 177.300 -0.669 0.000 1.218 122 P CA -1.242 61.065 63.100 -1.322 0.000 0.780 122 P CB 0.024 30.753 31.700 -1.618 0.000 0.901 123 P HA 0.066 nan 4.420 nan 0.000 0.272 123 P C 0.787 177.831 177.300 -0.427 0.000 1.230 123 P CA -0.217 62.635 63.100 -0.413 0.000 0.788 123 P CB 0.671 32.152 31.700 -0.366 0.000 0.949 124 N N 1.027 119.617 118.700 -0.183 0.000 2.137 124 N HA -0.136 4.605 4.740 0.002 0.000 0.190 124 N C 1.820 177.320 175.510 -0.018 0.000 1.017 124 N CA 1.442 54.444 53.050 -0.079 0.000 0.859 124 N CB -0.331 38.161 38.487 0.010 0.000 1.002 124 N HN 0.681 nan 8.380 nan 0.000 0.428 125 W N 0.307 121.645 121.300 0.062 0.000 2.374 125 W HA -0.129 4.531 4.660 0.001 0.000 0.288 125 W C 1.734 178.318 176.519 0.108 0.000 1.218 125 W CA -0.026 57.366 57.345 0.079 0.000 1.245 125 W CB -1.385 28.115 29.460 0.067 0.000 1.126 125 W HN -0.082 nan 8.180 nan 0.000 0.545 126 F N 2.863 122.327 119.950 -0.809 0.000 2.234 126 F HA -0.064 4.463 4.527 0.001 0.000 0.299 126 F C 2.245 177.962 175.800 -0.139 0.000 1.087 126 F CA 2.022 59.597 58.000 -0.708 0.000 1.340 126 F CB -0.183 38.142 39.000 -1.125 0.000 1.031 126 F HN -0.263 nan 8.300 nan 0.000 0.500 127 K N 0.029 120.420 120.400 -0.015 0.000 2.400 127 K HA 0.025 4.346 4.320 0.002 0.000 0.194 127 K C 0.283 176.901 176.600 0.031 0.000 1.033 127 K CA 0.195 56.493 56.287 0.019 0.000 1.021 127 K CB 0.031 32.542 32.500 0.019 0.000 0.808 127 K HN 0.320 nan 8.250 nan 0.000 0.505 128 E N 0.669 120.915 120.200 0.076 0.000 2.349 128 E HA 0.037 4.388 4.350 0.002 0.000 0.265 128 E C -1.995 174.669 176.600 0.107 0.000 1.064 128 E CA -2.041 54.419 56.400 0.100 0.000 0.886 128 E CB 0.844 30.624 29.700 0.133 0.000 1.036 128 E HN -0.178 nan 8.360 nan 0.000 0.413 129 P HA -0.187 nan 4.420 nan 0.000 0.218 129 P C 0.714 178.056 177.300 0.070 0.000 1.148 129 P CA 1.204 64.337 63.100 0.056 0.000 0.822 129 P CB 0.302 32.026 31.700 0.041 0.000 0.784 130 Q N -1.663 118.203 119.800 0.109 0.000 1.993 130 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 130 Q C 2.161 178.256 176.000 0.159 0.000 0.984 130 Q CA 1.680 57.554 55.803 0.119 0.000 0.837 130 Q CB -1.557 27.259 28.738 0.131 0.000 0.902 130 Q HN 0.325 nan 8.270 nan 0.000 0.423 131 Y N 0.963 121.345 120.300 0.137 0.000 2.163 131 Y HA -0.166 4.384 4.550 0.001 0.000 0.288 131 Y C 2.042 177.997 175.900 0.092 0.000 1.136 131 Y CA 1.581 59.793 58.100 0.187 0.000 1.147 131 Y CB -0.052 38.636 38.460 0.380 0.000 0.987 131 Y HN -0.062 nan 8.280 nan 0.000 0.509 132 R N 0.028 120.498 120.500 -0.049 0.000 2.091 132 R HA -0.175 4.166 4.340 0.002 0.000 0.238 132 R C 2.656 178.859 176.300 -0.162 0.000 1.136 132 R CA 1.943 57.935 56.100 -0.180 0.000 0.959 132 R CB -0.604 29.653 30.300 -0.072 0.000 0.856 132 R HN 0.537 nan 8.270 nan 0.000 0.437 133 S N 0.306 115.957 115.700 -0.081 0.000 2.368 133 S HA -0.151 4.320 4.470 0.002 0.000 0.224 133 S C 2.068 176.623 174.600 -0.076 0.000 1.029 133 S CA 0.903 59.066 58.200 -0.061 0.000 0.988 133 S CB -0.135 63.051 63.200 -0.022 0.000 0.838 133 S HN 0.272 nan 8.310 nan 0.000 0.462 134 R N 0.263 120.714 120.500 -0.082 0.000 2.100 134 R HA 0.166 4.507 4.340 0.002 0.000 0.220 134 R C 2.316 178.556 176.300 -0.099 0.000 1.091 134 R CA 0.872 56.933 56.100 -0.065 0.000 0.986 134 R CB -0.488 29.804 30.300 -0.013 0.000 0.888 134 R HN 0.347 nan 8.270 nan 0.000 0.444 135 V N 1.251 121.035 119.914 -0.217 0.000 2.469 135 V HA -0.195 3.926 4.120 0.002 0.000 0.251 135 V C 2.088 178.114 176.094 -0.113 0.000 1.064 135 V CA 2.066 64.242 62.300 -0.207 0.000 1.066 135 V CB 0.102 31.627 31.823 -0.497 0.000 0.667 135 V HN 0.413 nan 8.190 nan 0.000 0.461 136 V N -1.788 118.055 119.914 -0.118 0.000 3.129 136 V HA 0.026 4.146 4.120 0.002 0.000 0.259 136 V C 2.305 178.361 176.094 -0.062 0.000 1.116 136 V CA 1.897 64.148 62.300 -0.081 0.000 1.127 136 V CB -0.783 30.992 31.823 -0.080 0.000 0.742 136 V HN 0.536 nan 8.190 nan 0.000 0.474 137 R N 0.748 121.214 120.500 -0.056 0.000 2.142 137 R HA 0.224 4.565 4.340 0.002 0.000 0.204 137 R C 0.846 177.128 176.300 -0.030 0.000 1.059 137 R CA 0.735 56.810 56.100 -0.041 0.000 1.055 137 R CB 0.415 30.693 30.300 -0.037 0.000 0.976 137 R HN 0.603 nan 8.270 nan 0.000 0.483 138 E N 0.782 120.968 120.200 -0.023 0.000 4.129 138 E HA 0.144 4.495 4.350 0.002 0.000 0.222 138 E C -2.232 174.371 176.600 0.006 0.000 1.179 138 E CA -1.476 54.918 56.400 -0.010 0.000 1.334 138 E CB 1.844 31.542 29.700 -0.003 0.000 1.202 138 E HN 0.283 nan 8.360 nan 0.000 0.428 139 P HA -0.222 nan 4.420 nan 0.000 0.215 139 P C 1.389 178.714 177.300 0.042 0.000 1.153 139 P CA 0.999 64.122 63.100 0.038 0.000 0.853 139 P CB 0.421 32.142 31.700 0.036 0.000 0.788 140 R N -0.064 120.437 120.500 0.002 0.000 2.073 140 R HA -0.148 4.193 4.340 0.002 0.000 0.234 140 R C 2.634 178.927 176.300 -0.012 0.000 1.134 140 R CA 1.740 57.821 56.100 -0.031 0.000 0.952 140 R CB -0.384 29.887 30.300 -0.048 0.000 0.850 140 R HN 0.104 nan 8.270 nan 0.000 0.433 141 Q N 0.377 120.180 119.800 0.005 0.000 2.119 141 Q HA -0.134 4.207 4.340 0.002 0.000 0.201 141 Q C 2.049 178.080 176.000 0.051 0.000 0.972 141 Q CA 1.330 57.142 55.803 0.016 0.000 0.847 141 Q CB -0.198 28.546 28.738 0.010 0.000 0.903 141 Q HN 0.343 nan 8.270 nan 0.000 0.433 142 L N -0.129 121.143 121.223 0.082 0.000 2.017 142 L HA -0.174 4.167 4.340 0.002 0.000 0.208 142 L C 1.853 178.869 176.870 0.244 0.000 1.073 142 L CA 1.177 56.108 54.840 0.151 0.000 0.745 142 L CB -0.125 42.043 42.059 0.182 0.000 0.894 142 L HN 0.271 nan 8.230 nan 0.000 0.432 143 L N -0.116 121.247 121.223 0.232 0.000 2.046 143 L HA -0.266 4.075 4.340 0.002 0.000 0.208 143 L C 2.694 179.718 176.870 0.257 0.000 1.077 143 L CA 1.716 56.738 54.840 0.304 0.000 0.747 143 L CB -0.607 41.531 42.059 0.131 0.000 0.896 143 L HN 0.348 nan 8.230 nan 0.000 0.432 144 K N 0.512 120.980 120.400 0.113 0.000 2.007 144 K HA -0.169 4.152 4.320 0.002 0.000 0.206 144 K C 1.942 178.587 176.600 0.075 0.000 1.047 144 K CA 1.407 57.742 56.287 0.079 0.000 0.937 144 K CB 0.049 32.560 32.500 0.017 0.000 0.718 144 K HN 0.289 nan 8.250 nan 0.000 0.438 145 E N 0.078 120.310 120.200 0.053 0.000 2.047 145 E HA -0.215 4.136 4.350 0.002 0.000 0.191 145 E C 1.991 178.570 176.600 -0.035 0.000 0.987 145 E CA 1.400 57.807 56.400 0.013 0.000 0.799 145 E CB 0.044 29.749 29.700 0.008 0.000 0.752 145 E HN 0.284 nan 8.360 nan 0.000 0.449 146 E N -0.075 120.093 120.200 -0.053 0.000 2.140 146 E HA -0.046 4.305 4.350 0.002 0.000 0.191 146 E C 0.958 177.244 176.600 -0.524 0.000 0.973 146 E CA 0.871 57.083 56.400 -0.313 0.000 0.829 146 E CB 0.084 29.535 29.700 -0.415 0.000 0.781 146 E HN 0.178 nan 8.360 nan 0.000 0.466 147 F N -0.848 119.099 119.950 -0.005 0.000 2.678 147 F HA 0.381 4.909 4.527 0.002 0.000 0.305 147 F C 1.401 177.237 175.800 0.060 0.000 1.090 147 F CA 0.213 58.216 58.000 0.004 0.000 1.272 147 F CB 0.972 39.993 39.000 0.034 0.000 1.060 147 F HN 0.150 nan 8.300 nan 0.000 0.576 148 G N 1.181 110.089 108.800 0.181 0.000 2.258 148 G HA2 -0.352 3.609 3.960 0.002 0.000 0.274 148 G HA3 -0.352 3.609 3.960 0.002 0.000 0.274 148 G C -0.067 174.981 174.900 0.246 0.000 1.021 148 G CA 0.013 45.204 45.100 0.152 0.000 0.798 148 G HN 0.262 nan 8.290 nan 0.000 0.507 149 F N 1.521 121.522 119.950 0.086 0.000 2.332 149 F HA 0.568 5.096 4.527 0.001 0.000 0.368 149 F C 0.163 175.966 175.800 0.005 0.000 1.110 149 F CA -2.516 55.507 58.000 0.038 0.000 1.087 149 F CB 1.000 40.021 39.000 0.035 0.000 1.235 149 F HN 0.202 nan 8.300 nan 0.000 0.470 150 E N 5.725 125.904 120.200 -0.035 0.000 2.089 150 E HA 0.403 4.754 4.350 0.002 0.000 0.284 150 E C -1.412 174.955 176.600 -0.389 0.000 1.023 150 E CA -0.431 55.857 56.400 -0.187 0.000 0.819 150 E CB 0.929 30.597 29.700 -0.053 0.000 1.076 150 E HN 0.430 nan 8.360 nan 0.000 0.396 151 V N 7.210 126.828 119.914 -0.493 0.000 2.333 151 V HA 0.246 4.367 4.120 0.002 0.000 0.274 151 V C -2.067 173.894 176.094 -0.223 0.000 1.028 151 V CA -1.945 60.079 62.300 -0.460 0.000 0.851 151 V CB 0.907 32.403 31.823 -0.544 0.000 1.000 151 V HN 0.769 nan 8.190 nan 0.000 0.456 152 P HA 0.051 nan 4.420 nan 0.000 0.263 152 P C -1.970 175.285 177.300 -0.075 0.000 1.175 152 P CA -0.647 62.401 63.100 -0.087 0.000 0.761 152 P CB 0.117 31.782 31.700 -0.059 0.000 0.794 153 P HA -0.222 nan 4.420 nan 0.000 0.217 153 P C 1.255 178.531 177.300 -0.039 0.000 1.148 153 P CA 1.704 64.776 63.100 -0.047 0.000 0.828 153 P CB -0.199 31.479 31.700 -0.037 0.000 0.783 154 S N -1.981 113.699 115.700 -0.034 0.000 2.489 154 S HA -0.044 4.427 4.470 0.002 0.000 0.228 154 S C 0.954 175.539 174.600 -0.025 0.000 0.995 154 S CA 0.206 58.391 58.200 -0.026 0.000 0.934 154 S CB -0.629 62.559 63.200 -0.020 0.000 0.771 154 S HN 0.079 nan 8.310 nan 0.000 0.522 155 K N 2.322 122.703 120.400 -0.032 0.000 2.248 155 K HA 0.190 4.511 4.320 0.002 0.000 0.281 155 K C -0.239 176.345 176.600 -0.028 0.000 1.054 155 K CA -0.376 55.896 56.287 -0.025 0.000 0.903 155 K CB 0.690 33.171 32.500 -0.030 0.000 1.077 155 K HN 0.319 nan 8.250 nan 0.000 0.474 156 E N 4.718 124.905 120.200 -0.022 0.000 2.360 156 E HA 0.058 4.409 4.350 0.002 0.000 0.269 156 E C -0.816 175.770 176.600 -0.024 0.000 1.022 156 E CA -0.212 56.170 56.400 -0.030 0.000 0.887 156 E CB 0.605 30.283 29.700 -0.036 0.000 0.990 156 E HN 0.510 nan 8.360 nan 0.000 0.426 157 I N 5.104 125.661 120.570 -0.021 0.000 2.355 157 I HA 0.216 4.387 4.170 0.002 0.000 0.288 157 I C -0.231 175.872 176.117 -0.023 0.000 0.999 157 I CA -0.608 60.701 61.300 0.015 0.000 1.163 157 I CB 1.335 39.358 38.000 0.038 0.000 1.316 157 I HN 0.324 nan 8.210 nan 0.000 0.454 158 K N 5.950 126.334 120.400 -0.026 0.000 2.263 158 K HA 0.507 4.828 4.320 0.002 0.000 0.272 158 K C -0.921 175.684 176.600 0.008 0.000 1.033 158 K CA -0.582 55.665 56.287 -0.067 0.000 0.884 158 K CB 2.088 34.598 32.500 0.016 0.000 1.107 158 K HN 0.303 nan 8.250 nan 0.000 0.460 159 V N 3.445 123.279 119.914 -0.135 0.000 2.407 159 V HA 0.255 4.376 4.120 0.002 0.000 0.278 159 V C -0.849 175.106 176.094 -0.232 0.000 1.037 159 V CA -0.835 61.445 62.300 -0.034 0.000 0.900 159 V CB 0.365 32.168 31.823 -0.033 0.000 0.983 159 V HN 0.654 nan 8.190 nan 0.000 0.459 160 W N 2.759 124.003 121.300 -0.092 0.000 2.291 160 W HA 0.469 5.129 4.660 0.001 0.000 0.312 160 W C -0.012 176.466 176.519 -0.070 0.000 1.061 160 W CA -0.654 56.528 57.345 -0.272 0.000 1.296 160 W CB 0.808 29.922 29.460 -0.576 0.000 1.223 160 W HN 0.449 nan 8.180 nan 0.000 0.421 161 D N 2.137 122.593 120.400 0.093 0.000 2.317 161 D HA 0.129 4.770 4.640 0.002 0.000 0.234 161 D C 0.195 176.698 176.300 0.338 0.000 1.112 161 D CA -0.227 53.877 54.000 0.173 0.000 0.840 161 D CB 1.048 41.883 40.800 0.059 0.000 1.078 161 D HN 0.232 nan 8.370 nan 0.000 0.486 162 S N 1.899 117.836 115.700 0.395 0.000 3.900 162 S HA 0.068 4.539 4.470 0.002 0.000 0.248 162 S C 1.196 175.905 174.600 0.181 0.000 1.310 162 S CA -0.397 58.016 58.200 0.355 0.000 0.915 162 S CB -0.238 63.111 63.200 0.249 0.000 1.588 162 S HN 0.326 nan 8.310 nan 0.000 0.472 163 S N 1.472 117.276 115.700 0.174 0.000 2.496 163 S HA 0.082 4.553 4.470 0.002 0.000 0.224 163 S C 0.999 175.633 174.600 0.057 0.000 0.996 163 S CA 0.123 58.379 58.200 0.094 0.000 0.927 163 S CB -0.410 62.839 63.200 0.083 0.000 0.774 163 S HN 0.888 nan 8.310 nan 0.000 0.524 164 S N 0.522 116.252 115.700 0.051 0.000 2.795 164 S HA 0.510 4.981 4.470 0.002 0.000 0.308 164 S C 0.370 174.934 174.600 -0.061 0.000 1.098 164 S CA -0.704 57.495 58.200 -0.001 0.000 0.934 164 S CB 0.729 63.935 63.200 0.010 0.000 1.300 164 S HN -0.027 nan 8.310 nan 0.000 0.566 165 E N -0.181 119.967 120.200 -0.086 0.000 2.482 165 E HA 0.130 4.481 4.350 0.002 0.000 0.196 165 E C 0.211 176.692 176.600 -0.198 0.000 1.047 165 E CA 0.088 56.409 56.400 -0.131 0.000 0.869 165 E CB -0.425 29.210 29.700 -0.108 0.000 0.836 165 E HN 0.558 nan 8.360 nan 0.000 0.520 166 M N 1.921 121.377 119.600 -0.239 0.000 2.246 166 M HA 0.020 4.501 4.480 0.002 0.000 0.350 166 M C -0.314 175.579 176.300 -0.677 0.000 1.406 166 M CA 0.267 55.318 55.300 -0.415 0.000 1.089 166 M CB 0.360 32.711 32.600 -0.415 0.000 1.782 166 M HN -0.351 nan 8.290 nan 0.000 0.457 167 R N 5.570 125.708 120.500 -0.603 0.000 2.295 167 R HA 0.384 4.725 4.340 0.002 0.000 0.324 167 R C -1.368 174.538 176.300 -0.656 0.000 0.968 167 R CA -0.217 55.551 56.100 -0.553 0.000 0.837 167 R CB 0.384 30.475 30.300 -0.349 0.000 1.133 167 R HN 0.652 nan 8.270 nan 0.000 0.450 168 F N 1.781 121.601 119.950 -0.217 0.000 2.394 168 F HA 0.404 4.932 4.527 0.001 0.000 0.340 168 F C 0.582 176.068 175.800 -0.523 0.000 1.105 168 F CA -0.849 56.929 58.000 -0.371 0.000 1.124 168 F CB 1.354 40.188 39.000 -0.276 0.000 1.145 168 F HN -0.005 nan 8.300 nan 0.000 0.505 169 V N 3.488 123.033 119.914 -0.614 0.000 2.709 169 V HA 0.405 4.526 4.120 0.002 0.000 0.308 169 V C -0.513 175.125 176.094 -0.760 0.000 1.062 169 V CA -1.004 60.738 62.300 -0.929 0.000 0.901 169 V CB 1.847 32.542 31.823 -1.879 0.000 1.003 169 V HN 0.476 nan 8.190 nan 0.000 0.425 170 V N 4.934 124.549 119.914 -0.498 0.000 2.465 170 V HA 0.342 4.463 4.120 0.002 0.000 0.279 170 V C -0.137 175.927 176.094 -0.049 0.000 1.045 170 V CA -0.381 61.771 62.300 -0.247 0.000 0.938 170 V CB 1.437 33.190 31.823 -0.116 0.000 0.986 170 V HN 0.670 nan 8.190 nan 0.000 0.467 171 L N 9.631 130.924 121.223 0.118 0.000 2.270 171 L HA 0.540 4.881 4.340 0.002 0.000 0.286 171 L C -2.042 174.975 176.870 0.246 0.000 1.059 171 L CA -1.859 53.141 54.840 0.266 0.000 0.839 171 L CB 0.847 43.073 42.059 0.279 0.000 1.221 171 L HN 0.409 nan 8.230 nan 0.000 0.431 172 P HA 0.045 nan 4.420 nan 0.000 0.272 172 P C -0.866 176.737 177.300 0.505 0.000 1.230 172 P CA -0.288 63.014 63.100 0.337 0.000 0.788 172 P CB 0.696 32.583 31.700 0.311 0.000 0.949 173 Q N 0.668 120.667 119.800 0.331 0.000 2.392 173 Q HA 0.094 4.435 4.340 0.002 0.000 0.262 173 Q C 0.632 176.611 176.000 -0.036 0.000 1.003 173 Q CA -0.018 55.890 55.803 0.175 0.000 0.888 173 Q CB 0.598 29.390 28.738 0.090 0.000 1.260 173 Q HN 0.343 nan 8.270 nan 0.000 0.435 174 R N 3.284 123.443 120.500 -0.569 0.000 2.370 174 R HA 0.162 4.503 4.340 0.002 0.000 0.309 174 R C -2.255 173.653 176.300 -0.653 0.000 1.059 174 R CA -1.336 53.969 56.100 -1.325 0.000 0.981 174 R CB 0.237 29.611 30.300 -1.543 0.000 0.972 174 R HN 0.319 nan 8.270 nan 0.000 0.437 175 P HA -0.009 nan 4.420 nan 0.000 0.267 175 P C -0.979 176.106 177.300 -0.358 0.000 1.200 175 P CA 0.035 62.944 63.100 -0.319 0.000 0.772 175 P CB 0.889 32.443 31.700 -0.244 0.000 0.855 176 A N 2.389 125.063 122.820 -0.243 0.000 2.406 176 A HA 0.473 4.794 4.320 0.002 0.000 0.243 176 A C 1.369 178.797 177.584 -0.259 0.000 1.082 176 A CA 0.393 52.298 52.037 -0.222 0.000 0.786 176 A CB -0.985 17.935 19.000 -0.133 0.000 1.029 176 A HN 0.898 nan 8.150 nan 0.000 0.495 177 G N 0.021 108.678 108.800 -0.237 0.000 2.147 177 G HA2 -0.168 3.793 3.960 0.002 0.000 0.244 177 G HA3 -0.168 3.793 3.960 0.002 0.000 0.244 177 G C 0.492 175.125 174.900 -0.446 0.000 1.005 177 G CA 1.319 46.288 45.100 -0.220 0.000 0.713 177 G HN 2.153 nan 8.290 nan 0.000 0.515 178 T N -2.612 111.540 114.554 -0.670 0.000 3.252 178 T HA 0.378 4.729 4.350 0.002 0.000 0.286 178 T C 0.073 174.365 174.700 -0.680 0.000 1.013 178 T CA 0.135 61.433 62.100 -1.337 0.000 0.914 178 T CB 0.733 68.793 68.868 -1.347 0.000 1.131 178 T HN 0.123 nan 8.240 nan 0.000 0.529 179 D N 2.322 122.552 120.400 -0.283 0.000 2.487 179 D HA 0.369 5.010 4.640 0.002 0.000 0.243 179 D C 1.595 177.955 176.300 0.099 0.000 1.154 179 D CA 1.744 55.700 54.000 -0.074 0.000 0.876 179 D CB 0.504 41.282 40.800 -0.037 0.000 1.161 179 D HN 0.556 nan 8.370 nan 0.000 0.478 180 G N 1.831 110.698 108.800 0.112 0.000 2.184 180 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 180 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 180 G C 0.030 175.104 174.900 0.291 0.000 0.975 180 G CA -0.164 45.039 45.100 0.172 0.000 0.642 180 G HN 0.401 nan 8.290 nan 0.000 0.536 181 W N 2.086 123.400 121.300 0.022 0.000 2.137 181 W HA 0.530 5.191 4.660 0.001 0.000 0.344 181 W C 1.386 177.933 176.519 0.047 0.000 1.286 181 W CA -0.246 57.120 57.345 0.035 0.000 1.240 181 W CB 0.367 29.855 29.460 0.046 0.000 1.141 181 W HN 0.563 nan 8.180 nan 0.000 0.579 182 S N 0.768 116.590 115.700 0.204 0.000 2.614 182 S HA 0.117 4.588 4.470 0.002 0.000 0.265 182 S C 0.871 175.573 174.600 0.170 0.000 1.303 182 S CA -0.375 57.903 58.200 0.129 0.000 1.000 182 S CB 1.077 64.303 63.200 0.043 0.000 0.935 182 S HN 0.591 nan 8.310 nan 0.000 0.551 183 E N 0.501 120.773 120.200 0.119 0.000 2.118 183 E HA -0.211 4.140 4.350 0.002 0.000 0.195 183 E C 1.921 178.585 176.600 0.107 0.000 0.992 183 E CA 1.394 57.863 56.400 0.114 0.000 0.804 183 E CB -0.109 29.619 29.700 0.047 0.000 0.741 183 E HN 0.893 nan 8.360 nan 0.000 0.458 184 E N 1.011 121.254 120.200 0.071 0.000 2.072 184 E HA -0.217 4.134 4.350 0.002 0.000 0.191 184 E C 1.748 178.396 176.600 0.079 0.000 0.985 184 E CA 1.051 57.483 56.400 0.053 0.000 0.801 184 E CB 0.146 29.856 29.700 0.017 0.000 0.750 184 E HN 0.260 nan 8.360 nan 0.000 0.452 185 E N 0.341 120.591 120.200 0.083 0.000 2.072 185 E HA -0.160 4.191 4.350 0.002 0.000 0.191 185 E C 2.273 179.085 176.600 0.355 0.000 0.985 185 E CA 0.886 57.333 56.400 0.079 0.000 0.801 185 E CB -0.026 29.585 29.700 -0.148 0.000 0.750 185 E HN 0.320 nan 8.360 nan 0.000 0.452 186 L N 0.604 122.096 121.223 0.448 0.000 2.141 186 L HA -0.136 4.205 4.340 0.002 0.000 0.209 186 L C 2.528 179.625 176.870 0.380 0.000 1.094 186 L CA 0.755 55.914 54.840 0.532 0.000 0.763 186 L CB -0.383 41.998 42.059 0.537 0.000 0.908 186 L HN 0.144 nan 8.230 nan 0.000 0.437 187 A N 0.097 123.049 122.820 0.220 0.000 2.019 187 A HA -0.219 4.102 4.320 0.002 0.000 0.219 187 A C 2.387 180.054 177.584 0.138 0.000 1.164 187 A CA 2.052 54.161 52.037 0.120 0.000 0.644 187 A CB -0.918 18.126 19.000 0.073 0.000 0.805 187 A HN 0.533 nan 8.150 nan 0.000 0.449 188 T N -1.986 112.672 114.554 0.174 0.000 3.007 188 T HA 0.027 4.378 4.350 0.002 0.000 0.270 188 T C 1.476 176.286 174.700 0.182 0.000 1.107 188 T CA 1.348 63.541 62.100 0.155 0.000 1.118 188 T CB -0.416 68.538 68.868 0.145 0.000 0.889 188 T HN 0.368 nan 8.240 nan 0.000 0.506 189 L N 0.639 122.008 121.223 0.243 0.000 2.477 189 L HA 0.309 4.650 4.340 0.002 0.000 0.220 189 L C 0.350 177.349 176.870 0.216 0.000 1.106 189 L CA -0.198 54.789 54.840 0.245 0.000 0.851 189 L CB 0.130 42.375 42.059 0.311 0.000 0.994 189 L HN 0.131 nan 8.230 nan 0.000 0.462 190 V N 1.171 121.182 119.914 0.160 0.000 2.408 190 V HA 0.198 4.319 4.120 0.002 0.000 0.267 190 V C 0.568 176.703 176.094 0.069 0.000 1.047 190 V CA -0.312 62.033 62.300 0.075 0.000 0.937 190 V CB 0.679 32.457 31.823 -0.075 0.000 0.999 190 V HN 0.323 nan 8.190 nan 0.000 0.472 191 T N 1.841 116.438 114.554 0.073 0.000 2.949 191 T HA 0.425 4.776 4.350 0.002 0.000 0.287 191 T C 1.009 175.746 174.700 0.062 0.000 1.034 191 T CA -0.699 61.445 62.100 0.074 0.000 1.018 191 T CB 1.827 70.744 68.868 0.082 0.000 1.135 191 T HN 0.558 nan 8.240 nan 0.000 0.532 192 R N 0.379 120.927 120.500 0.079 0.000 2.096 192 R HA -0.135 4.206 4.340 0.002 0.000 0.235 192 R C 1.614 177.967 176.300 0.088 0.000 1.127 192 R CA 1.837 57.982 56.100 0.075 0.000 0.968 192 R CB -0.420 29.951 30.300 0.118 0.000 0.861 192 R HN 0.737 nan 8.270 nan 0.000 0.440 193 E N 0.567 120.842 120.200 0.125 0.000 2.110 193 E HA -0.145 4.205 4.350 0.002 0.000 0.193 193 E C 2.022 178.651 176.600 0.048 0.000 0.988 193 E CA 1.774 58.245 56.400 0.118 0.000 0.804 193 E CB -0.069 29.695 29.700 0.106 0.000 0.745 193 E HN 0.540 nan 8.360 nan 0.000 0.458 194 S N -0.323 115.402 115.700 0.041 0.000 2.453 194 S HA -0.084 4.387 4.470 0.002 0.000 0.231 194 S C 1.836 176.460 174.600 0.040 0.000 1.005 194 S CA 0.787 59.015 58.200 0.046 0.000 0.949 194 S CB -0.128 63.116 63.200 0.073 0.000 0.774 194 S HN 0.165 nan 8.310 nan 0.000 0.510 195 M N 0.148 119.744 119.600 -0.006 0.000 2.509 195 M HA 0.374 4.855 4.480 0.002 0.000 0.250 195 M C 1.402 177.619 176.300 -0.138 0.000 1.132 195 M CA 0.478 55.719 55.300 -0.098 0.000 1.080 195 M CB -0.077 32.431 32.600 -0.155 0.000 1.408 195 M HN 0.310 nan 8.290 nan 0.000 0.484 196 I N -0.768 119.786 120.570 -0.027 0.000 2.867 196 I HA 0.103 4.274 4.170 0.002 0.000 0.265 196 I C 1.540 177.742 176.117 0.141 0.000 1.162 196 I CA 0.791 62.126 61.300 0.059 0.000 1.471 196 I CB 0.157 38.269 38.000 0.187 0.000 1.123 196 I HN 0.496 nan 8.210 nan 0.000 0.440 197 G N 0.899 109.771 108.800 0.120 0.000 2.179 197 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 197 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 197 G C 0.938 176.035 174.900 0.328 0.000 0.990 197 G CA 0.349 45.570 45.100 0.202 0.000 0.646 197 G HN 0.261 nan 8.290 nan 0.000 0.517 198 V N -2.444 117.509 119.914 0.066 0.000 3.306 198 V HA 0.492 4.613 4.120 0.002 0.000 0.264 198 V C 0.598 176.526 176.094 -0.276 0.000 1.149 198 V CA 1.547 63.669 62.300 -0.297 0.000 1.143 198 V CB -0.114 30.986 31.823 -1.204 0.000 0.767 198 V HN 0.467 nan 8.190 nan 0.000 0.476 199 E N 0.564 120.646 120.200 -0.196 0.000 2.392 199 E HA 0.474 4.825 4.350 0.002 0.000 0.279 199 E C -2.974 173.366 176.600 -0.434 0.000 0.964 199 E CA -1.989 54.145 56.400 -0.443 0.000 0.777 199 E CB 2.984 32.559 29.700 -0.208 0.000 1.249 199 E HN 0.121 nan 8.360 nan 0.000 0.449 200 P HA 0.231 nan 4.420 nan 0.000 0.279 200 P C -0.891 176.356 177.300 -0.088 0.000 1.276 200 P CA -0.382 62.546 63.100 -0.286 0.000 0.801 200 P CB 0.663 32.151 31.700 -0.352 0.000 1.127 201 A N 0.932 123.789 122.820 0.061 0.000 2.406 201 A HA 0.115 4.436 4.320 0.002 0.000 0.243 201 A C 0.395 178.021 177.584 0.071 0.000 1.082 201 A CA -0.219 51.899 52.037 0.136 0.000 0.786 201 A CB -0.499 18.700 19.000 0.332 0.000 1.029 201 A HN 0.423 nan 8.150 nan 0.000 0.495 202 K N 0.831 121.287 120.400 0.094 0.000 2.472 202 K HA 0.238 4.559 4.320 0.002 0.000 0.280 202 K C 0.565 177.193 176.600 0.046 0.000 1.028 202 K CA 0.390 56.719 56.287 0.069 0.000 1.045 202 K CB 0.338 32.899 32.500 0.100 0.000 0.902 202 K HN 0.744 nan 8.250 nan 0.000 0.478 203 A N 2.796 125.629 122.820 0.023 0.000 2.327 203 A HA 0.456 4.777 4.320 0.002 0.000 0.255 203 A C 0.111 177.707 177.584 0.019 0.000 1.099 203 A CA -0.460 51.577 52.037 0.001 0.000 0.801 203 A CB 0.383 19.385 19.000 0.004 0.000 1.062 203 A HN 0.575 nan 8.150 nan 0.000 0.496 204 V N 0.000 119.909 119.914 -0.008 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.319 62.300 0.032 0.000 1.235 204 V CB 0.000 31.874 31.823 0.085 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556