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 3kiy_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 1.578 121.993 120.400 0.025 0.000 2.414 2 K HA 0.562 4.882 4.320 0.000 0.000 0.272 2 K C -0.193 176.420 176.600 0.022 0.000 0.993 2 K CA -0.048 56.253 56.287 0.024 0.000 0.964 2 K CB 0.894 33.404 32.500 0.017 0.000 0.925 2 K HN 0.448 nan 8.250 nan 0.000 0.487 3 V N 3.120 123.048 119.914 0.024 0.000 2.851 3 V HA 0.361 4.481 4.120 0.000 0.000 0.307 3 V C -0.075 176.027 176.094 0.013 0.000 1.129 3 V CA -0.862 61.448 62.300 0.016 0.000 0.932 3 V CB 1.976 33.811 31.823 0.021 0.000 1.024 3 V HN 0.571 nan 8.190 nan 0.000 0.426 4 I N 4.685 125.257 120.570 0.003 0.000 2.325 4 I HA 0.329 4.499 4.170 0.000 0.000 0.291 4 I C 0.281 176.395 176.117 -0.004 0.000 1.019 4 I CA -0.115 61.186 61.300 0.001 0.000 1.302 4 I CB 1.165 39.163 38.000 -0.003 0.000 1.401 4 I HN 0.500 nan 8.210 nan 0.000 0.485 5 L N 6.637 127.861 121.223 0.002 0.000 2.553 5 L HA 0.405 4.745 4.340 0.000 0.000 0.185 5 L C 0.416 177.280 176.870 -0.010 0.000 1.137 5 L CA -0.044 54.795 54.840 -0.002 0.000 0.919 5 L CB 0.305 42.371 42.059 0.012 0.000 1.560 5 L HN 0.547 nan 8.230 nan 0.000 0.515 6 L N -2.195 119.022 121.223 -0.010 0.000 2.973 6 L HA 0.193 4.533 4.340 0.000 0.000 0.232 6 L C -0.854 176.011 176.870 -0.008 0.000 1.017 6 L CA -0.965 53.866 54.840 -0.015 0.000 1.367 6 L CB 0.274 42.316 42.059 -0.028 0.000 1.609 6 L HN 0.267 nan 8.230 nan 0.000 0.445 7 E N 3.744 123.937 120.200 -0.012 0.000 3.288 7 E HA -0.038 4.312 4.350 0.000 0.000 0.237 7 E C -2.284 174.322 176.600 0.010 0.000 0.958 7 E CA -0.424 55.974 56.400 -0.003 0.000 0.947 7 E CB -0.703 28.993 29.700 -0.006 0.000 0.896 7 E HN 0.090 nan 8.360 nan 0.000 0.566 8 P HA -0.142 nan 4.420 nan 0.000 0.266 8 P C -0.733 176.589 177.300 0.036 0.000 1.180 8 P CA 0.399 63.512 63.100 0.023 0.000 0.765 8 P CB 0.585 32.296 31.700 0.018 0.000 0.806 9 L N 0.413 121.666 121.223 0.049 0.000 2.230 9 L HA 0.511 4.851 4.340 0.000 0.000 0.255 9 L C 0.578 177.482 176.870 0.057 0.000 1.039 9 L CA -1.009 53.871 54.840 0.068 0.000 0.846 9 L CB 0.281 42.404 42.059 0.108 0.000 1.419 9 L HN 0.270 nan 8.230 nan 0.000 0.435 10 E N 0.733 120.969 120.200 0.060 0.000 2.313 10 E HA 0.097 4.447 4.350 0.000 0.000 0.276 10 E C -0.133 176.489 176.600 0.037 0.000 1.031 10 E CA 0.043 56.467 56.400 0.040 0.000 0.857 10 E CB 0.585 30.303 29.700 0.031 0.000 1.040 10 E HN 0.592 nan 8.360 nan 0.000 0.408 11 N N 2.128 120.843 118.700 0.025 0.000 2.714 11 N HA -0.256 4.484 4.740 0.000 0.000 0.250 11 N C -1.255 174.273 175.510 0.029 0.000 1.117 11 N CA 1.521 54.583 53.050 0.019 0.000 0.719 11 N CB -1.517 36.974 38.487 0.006 0.000 1.081 11 N HN 0.466 nan 8.380 nan 0.000 0.557 12 L N -5.777 115.470 121.223 0.040 0.000 4.403 12 L HA 0.625 4.965 4.340 0.000 0.000 0.245 12 L C 0.062 176.964 176.870 0.053 0.000 1.066 12 L CA -0.436 54.434 54.840 0.050 0.000 1.377 12 L CB 0.661 42.765 42.059 0.074 0.000 1.961 12 L HN 0.005 nan 8.230 nan 0.000 0.701 13 G N -0.009 108.813 108.800 0.038 0.000 2.871 13 G HA2 0.638 4.598 3.960 0.000 0.000 0.282 13 G HA3 0.638 4.598 3.960 0.000 0.000 0.282 13 G C -1.406 173.508 174.900 0.023 0.000 1.212 13 G CA -0.164 44.956 45.100 0.033 0.000 0.812 13 G HN 0.661 nan 8.290 nan 0.000 0.547 14 D N 0.189 120.600 120.400 0.017 0.000 5.070 14 D HA -0.130 4.510 4.640 0.000 0.000 0.239 14 D C 1.122 177.427 176.300 0.009 0.000 1.194 14 D CA 0.999 55.006 54.000 0.011 0.000 1.284 14 D CB -0.923 39.883 40.800 0.009 0.000 0.729 14 D HN 1.245 nan 8.370 nan 0.000 0.365 15 V N 0.664 120.581 119.914 0.005 0.000 3.531 15 V HA 0.187 4.307 4.120 0.000 0.000 0.289 15 V C 1.940 178.035 176.094 0.001 0.000 1.253 15 V CA 1.020 63.320 62.300 0.001 0.000 1.362 15 V CB 0.199 32.020 31.823 -0.004 0.000 1.054 15 V HN 1.442 nan 8.190 nan 0.000 0.514 16 G N 0.673 109.472 108.800 -0.002 0.000 2.243 16 G HA2 -0.378 3.582 3.960 0.000 0.000 0.276 16 G HA3 -0.378 3.582 3.960 0.000 0.000 0.276 16 G C 0.408 175.310 174.900 0.002 0.000 0.997 16 G CA 1.181 46.281 45.100 -0.001 0.000 0.693 16 G HN 1.476 nan 8.290 nan 0.000 0.529 17 Q N -0.168 119.636 119.800 0.006 0.000 2.261 17 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 17 Q C -0.168 175.840 176.000 0.012 0.000 0.915 17 Q CA -0.652 55.157 55.803 0.009 0.000 0.915 17 Q CB 1.257 30.002 28.738 0.012 0.000 1.204 17 Q HN 0.107 nan 8.270 nan 0.000 0.421 18 V N 4.987 124.908 119.914 0.012 0.000 2.406 18 V HA 0.337 4.457 4.120 0.000 0.000 0.272 18 V C -0.465 175.641 176.094 0.020 0.000 1.043 18 V CA -0.231 62.078 62.300 0.015 0.000 0.915 18 V CB 1.294 33.123 31.823 0.011 0.000 0.988 18 V HN 0.583 nan 8.190 nan 0.000 0.466 19 V N 5.783 125.713 119.914 0.027 0.000 2.668 19 V HA 0.544 4.664 4.120 0.000 0.000 0.304 19 V C -1.023 175.096 176.094 0.042 0.000 1.071 19 V CA -0.738 61.583 62.300 0.035 0.000 0.894 19 V CB 2.360 34.209 31.823 0.044 0.000 1.008 19 V HN 1.041 nan 8.190 nan 0.000 0.425 20 D N 5.926 126.350 120.400 0.039 0.000 2.256 20 D HA 0.581 5.221 4.640 0.000 0.000 0.250 20 D C 0.084 176.419 176.300 0.059 0.000 1.093 20 D CA -0.088 53.938 54.000 0.043 0.000 0.882 20 D CB 2.010 42.828 40.800 0.031 0.000 1.185 20 D HN 0.680 nan 8.370 nan 0.000 0.437 21 V N -0.501 119.461 119.914 0.081 0.000 3.139 21 V HA 0.611 4.731 4.120 0.000 0.000 0.310 21 V C -0.297 175.855 176.094 0.097 0.000 1.260 21 V CA -1.300 61.067 62.300 0.113 0.000 1.064 21 V CB 1.025 32.984 31.823 0.226 0.000 1.160 21 V HN 0.504 nan 8.190 nan 0.000 0.470 22 K N 0.958 121.427 120.400 0.116 0.000 2.172 22 K HA 0.410 4.731 4.320 0.000 0.000 0.276 22 K C -2.028 174.644 176.600 0.119 0.000 1.013 22 K CA -1.462 54.878 56.287 0.089 0.000 0.913 22 K CB 1.624 34.157 32.500 0.054 0.000 1.055 22 K HN 0.421 nan 8.250 nan 0.000 0.461 23 P HA -0.298 nan 4.420 nan 0.000 0.214 23 P C 1.299 178.654 177.300 0.091 0.000 1.164 23 P CA 1.799 64.941 63.100 0.070 0.000 0.942 23 P CB 0.011 31.739 31.700 0.047 0.000 0.791 24 G N -1.849 107.004 108.800 0.090 0.000 2.606 24 G HA2 -0.364 3.596 3.960 0.000 0.000 0.221 24 G HA3 -0.364 3.596 3.960 0.000 0.000 0.221 24 G C 1.590 176.592 174.900 0.170 0.000 1.152 24 G CA 1.339 46.502 45.100 0.104 0.000 0.765 24 G HN 0.321 nan 8.290 nan 0.000 0.595 25 Y N 1.443 121.766 120.300 0.037 0.000 2.114 25 Y HA -0.013 4.537 4.550 0.000 0.000 0.284 25 Y C 3.098 179.069 175.900 0.117 0.000 1.143 25 Y CA 1.459 59.597 58.100 0.064 0.000 1.135 25 Y CB -0.108 38.375 38.460 0.038 0.000 0.980 25 Y HN 0.286 nan 8.280 nan 0.000 0.499 26 A N 0.381 123.246 122.820 0.075 0.000 1.898 26 A HA -0.187 4.133 4.320 0.000 0.000 0.216 26 A C 2.249 179.816 177.584 -0.028 0.000 1.181 26 A CA 1.625 53.641 52.037 -0.036 0.000 0.620 26 A CB -0.746 18.265 19.000 0.017 0.000 0.819 26 A HN 0.509 nan 8.150 nan 0.000 0.442 27 R N -0.488 120.024 120.500 0.019 0.000 2.096 27 R HA -0.062 4.279 4.340 0.000 0.000 0.235 27 R C 0.535 176.844 176.300 0.015 0.000 1.127 27 R CA 1.502 57.611 56.100 0.015 0.000 0.968 27 R CB -0.085 30.233 30.300 0.030 0.000 0.861 27 R HN 0.502 nan 8.270 nan 0.000 0.440 28 N N -1.316 117.412 118.700 0.046 0.000 2.204 28 N HA -0.007 4.733 4.740 0.000 0.000 0.219 28 N C -0.305 175.274 175.510 0.115 0.000 1.151 28 N CA 0.168 53.257 53.050 0.066 0.000 0.867 28 N CB 1.077 39.615 38.487 0.084 0.000 1.043 28 N HN 0.232 nan 8.380 nan 0.000 0.516 29 Y N 0.160 120.383 120.300 -0.128 0.000 3.324 29 Y HA 0.261 4.811 4.550 0.000 0.000 0.187 29 Y C 1.613 177.368 175.900 -0.242 0.000 0.920 29 Y CA -0.002 57.983 58.100 -0.192 0.000 1.710 29 Y CB -0.256 38.014 38.460 -0.317 0.000 1.461 29 Y HN -0.249 nan 8.280 nan 0.000 0.360 30 L N 0.409 121.416 121.223 -0.361 0.000 1.899 30 L HA -0.247 4.093 4.340 0.000 0.000 0.223 30 L C 2.158 178.876 176.870 -0.253 0.000 1.088 30 L CA 1.758 56.384 54.840 -0.357 0.000 0.788 30 L CB -1.223 40.681 42.059 -0.257 0.000 0.889 30 L HN 0.248 nan 8.230 nan 0.000 0.431 31 L N -0.222 120.907 121.223 -0.156 0.000 2.034 31 L HA -0.212 4.128 4.340 0.000 0.000 0.217 31 L C -0.164 176.637 176.870 -0.115 0.000 1.077 31 L CA 2.327 57.101 54.840 -0.109 0.000 0.769 31 L CB -2.153 39.866 42.059 -0.067 0.000 0.890 31 L HN 0.216 nan 8.230 nan 0.000 0.435 32 P HA -0.169 nan 4.420 nan 0.000 0.213 32 P C 1.225 178.442 177.300 -0.139 0.000 1.170 32 P CA 1.493 64.530 63.100 -0.104 0.000 0.902 32 P CB -0.044 31.607 31.700 -0.082 0.000 0.789 33 R N -1.104 119.257 120.500 -0.231 0.000 2.328 33 R HA 0.210 4.550 4.340 0.000 0.000 0.200 33 R C 0.604 176.785 176.300 -0.199 0.000 0.983 33 R CA 0.501 56.454 56.100 -0.246 0.000 1.062 33 R CB -0.782 29.265 30.300 -0.422 0.000 0.956 33 R HN 0.173 nan 8.270 nan 0.000 0.479 34 G N 1.712 110.411 108.800 -0.167 0.000 2.381 34 G HA2 -0.230 3.730 3.960 0.000 0.000 0.281 34 G HA3 -0.230 3.730 3.960 0.000 0.000 0.281 34 G C 0.113 174.934 174.900 -0.132 0.000 0.984 34 G CA -0.114 44.912 45.100 -0.124 0.000 1.339 34 G HN 0.373 nan 8.290 nan 0.000 0.485 35 L N -0.419 120.713 121.223 -0.151 0.000 3.429 35 L HA 0.657 4.997 4.340 0.000 0.000 0.311 35 L C 0.749 177.565 176.870 -0.090 0.000 1.274 35 L CA 0.348 55.111 54.840 -0.129 0.000 1.037 35 L CB -0.177 41.771 42.059 -0.185 0.000 1.433 35 L HN 1.259 nan 8.230 nan 0.000 0.614 36 A N -0.525 122.247 122.820 -0.080 0.000 2.395 36 A HA 0.680 5.000 4.320 0.000 0.000 0.296 36 A C -1.720 175.834 177.584 -0.050 0.000 0.983 36 A CA -0.489 51.517 52.037 -0.053 0.000 0.581 36 A CB 0.803 19.775 19.000 -0.046 0.000 1.426 36 A HN -0.196 nan 8.150 nan 0.000 0.503 37 V N -0.373 119.522 119.914 -0.032 0.000 3.188 37 V HA 0.512 4.632 4.120 0.000 0.000 0.305 37 V C -0.373 175.711 176.094 -0.016 0.000 1.232 37 V CA -0.750 61.534 62.300 -0.027 0.000 1.043 37 V CB 1.963 33.773 31.823 -0.022 0.000 1.068 37 V HN 0.900 nan 8.190 nan 0.000 0.439 38 L N 2.182 123.397 121.223 -0.013 0.000 2.534 38 L HA 0.261 4.601 4.340 0.000 0.000 0.271 38 L C 1.180 178.048 176.870 -0.003 0.000 1.178 38 L CA 0.156 54.993 54.840 -0.005 0.000 0.907 38 L CB 0.868 42.924 42.059 -0.004 0.000 1.164 38 L HN 0.899 nan 8.230 nan 0.000 0.482 39 A N 2.925 125.746 122.820 0.002 0.000 3.004 39 A HA 0.130 4.450 4.320 0.000 0.000 0.252 39 A C 0.915 178.500 177.584 0.002 0.000 1.802 39 A CA -0.153 51.886 52.037 0.003 0.000 1.424 39 A CB -1.229 17.775 19.000 0.007 0.000 1.005 39 A HN 0.750 nan 8.150 nan 0.000 0.631 40 T N -2.782 111.773 114.554 0.000 0.000 2.898 40 T HA 0.212 4.562 4.350 0.000 0.000 0.301 40 T C 0.860 175.560 174.700 0.000 0.000 1.049 40 T CA 0.051 62.151 62.100 0.000 0.000 1.095 40 T CB 0.761 69.629 68.868 -0.001 0.000 0.976 40 T HN 0.568 nan 8.240 nan 0.000 0.539 41 E N 0.885 121.086 120.200 0.001 0.000 2.114 41 E HA -0.207 4.143 4.350 0.000 0.000 0.199 41 E C 2.278 178.878 176.600 -0.001 0.000 1.008 41 E CA 1.482 57.882 56.400 0.000 0.000 0.810 41 E CB -0.326 29.375 29.700 0.001 0.000 0.739 41 E HN 0.741 nan 8.360 nan 0.000 0.456 42 S N 0.889 116.588 115.700 -0.001 0.000 2.359 42 S HA -0.208 4.262 4.470 0.000 0.000 0.222 42 S C 1.736 176.334 174.600 -0.003 0.000 1.038 42 S CA 1.704 59.902 58.200 -0.002 0.000 1.051 42 S CB -0.232 62.966 63.200 -0.003 0.000 0.944 42 S HN 0.227 nan 8.310 nan 0.000 0.433 43 N N 0.912 119.610 118.700 -0.004 0.000 2.331 43 N HA -0.000 4.740 4.740 0.000 0.000 0.180 43 N C 1.628 177.136 175.510 -0.003 0.000 1.019 43 N CA 0.651 53.698 53.050 -0.005 0.000 0.881 43 N CB -0.604 37.879 38.487 -0.006 0.000 0.972 43 N HN 0.303 nan 8.380 nan 0.000 0.435 44 L N 2.222 123.444 121.223 -0.002 0.000 2.027 44 L HA -0.142 4.198 4.340 0.000 0.000 0.206 44 L C 2.307 179.176 176.870 -0.001 0.000 1.074 44 L CA 1.713 56.553 54.840 -0.001 0.000 0.745 44 L CB -0.411 41.648 42.059 0.001 0.000 0.898 44 L HN 0.217 nan 8.230 nan 0.000 0.433 45 K N -1.306 119.094 120.400 -0.001 0.000 2.116 45 K HA 0.042 4.362 4.320 0.000 0.000 0.203 45 K C 1.893 178.492 176.600 -0.002 0.000 1.052 45 K CA 1.113 57.400 56.287 -0.001 0.000 0.952 45 K CB -0.653 31.846 32.500 -0.001 0.000 0.729 45 K HN 0.160 nan 8.250 nan 0.000 0.446 46 A N 1.685 124.504 122.820 -0.003 0.000 2.076 46 A HA -0.094 4.226 4.320 0.000 0.000 0.220 46 A C 2.084 179.665 177.584 -0.004 0.000 1.160 46 A CA 1.192 53.227 52.037 -0.003 0.000 0.653 46 A CB -0.541 18.457 19.000 -0.004 0.000 0.801 46 A HN 0.413 nan 8.150 nan 0.000 0.455 47 L N -0.122 121.099 121.223 -0.003 0.000 1.982 47 L HA -0.099 4.241 4.340 0.000 0.000 0.206 47 L C 2.269 179.137 176.870 -0.003 0.000 1.078 47 L CA 2.611 57.449 54.840 -0.003 0.000 0.749 47 L CB -0.804 41.254 42.059 -0.002 0.000 0.894 47 L HN 0.504 nan 8.230 nan 0.000 0.436 48 E N -0.101 120.097 120.200 -0.002 0.000 2.136 48 E HA -0.345 4.005 4.350 0.000 0.000 0.202 48 E C 1.938 178.536 176.600 -0.002 0.000 1.019 48 E CA 1.666 58.065 56.400 -0.002 0.000 0.819 48 E CB -0.271 29.429 29.700 -0.001 0.000 0.739 48 E HN 0.661 nan 8.360 nan 0.000 0.458 49 A N 0.999 123.818 122.820 -0.002 0.000 2.032 49 A HA -0.180 4.140 4.320 0.000 0.000 0.221 49 A C 2.194 179.776 177.584 -0.003 0.000 1.165 49 A CA 1.513 53.548 52.037 -0.002 0.000 0.645 49 A CB -0.408 18.591 19.000 -0.003 0.000 0.807 49 A HN 0.178 nan 8.150 nan 0.000 0.453 50 R N -0.966 119.532 120.500 -0.004 0.000 2.397 50 R HA 0.225 4.565 4.340 0.000 0.000 0.241 50 R C 0.920 177.217 176.300 -0.005 0.000 0.914 50 R CA -0.078 56.020 56.100 -0.004 0.000 1.071 50 R CB 0.071 30.367 30.300 -0.005 0.000 1.116 50 R HN 0.403 nan 8.270 nan 0.000 0.524 51 I N 0.605 121.172 120.570 -0.004 0.000 2.405 51 I HA -0.065 4.105 4.170 0.000 0.000 0.236 51 I C 2.003 178.118 176.117 -0.003 0.000 1.071 51 I CA 1.070 62.368 61.300 -0.004 0.000 1.398 51 I CB -0.860 37.139 38.000 -0.002 0.000 1.162 51 I HN 0.106 nan 8.210 nan 0.000 0.432 52 R N 1.292 121.790 120.500 -0.002 0.000 2.127 52 R HA -0.074 4.266 4.340 0.000 0.000 0.238 52 R C 1.953 178.252 176.300 -0.002 0.000 1.134 52 R CA 1.359 57.459 56.100 -0.002 0.000 0.975 52 R CB -0.528 29.771 30.300 -0.001 0.000 0.865 52 R HN 0.352 nan 8.270 nan 0.000 0.447 53 A N 0.632 123.450 122.820 -0.002 0.000 2.264 53 A HA -0.136 4.184 4.320 0.000 0.000 0.207 53 A C 1.754 179.336 177.584 -0.004 0.000 1.196 53 A CA 0.833 52.869 52.037 -0.003 0.000 0.778 53 A CB -0.199 18.799 19.000 -0.003 0.000 0.779 53 A HN 0.410 nan 8.150 nan 0.000 0.483 54 Q N -2.321 117.476 119.800 -0.005 0.000 2.313 54 Q HA 0.293 4.633 4.340 0.000 0.000 0.263 54 Q C 1.835 177.831 176.000 -0.007 0.000 0.820 54 Q CA 0.666 56.465 55.803 -0.007 0.000 0.974 54 Q CB 0.221 28.953 28.738 -0.009 0.000 1.156 54 Q HN 0.516 nan 8.270 nan 0.000 0.517 55 A N 1.335 124.152 122.820 -0.005 0.000 1.874 55 A HA -0.072 4.248 4.320 0.000 0.000 0.214 55 A C 1.888 179.473 177.584 0.001 0.000 1.189 55 A CA 1.309 53.344 52.037 -0.003 0.000 0.615 55 A CB -0.274 18.725 19.000 -0.002 0.000 0.830 55 A HN 0.208 nan 8.150 nan 0.000 0.443 56 K N -0.340 120.061 120.400 0.001 0.000 2.432 56 K HA 0.001 4.321 4.320 0.000 0.000 0.196 56 K C 1.924 178.526 176.600 0.003 0.000 1.038 56 K CA 0.661 56.950 56.287 0.003 0.000 0.986 56 K CB -0.065 32.436 32.500 0.002 0.000 0.782 56 K HN 0.401 nan 8.250 nan 0.000 0.485 57 R N 0.315 120.816 120.500 0.001 0.000 2.280 57 R HA 0.054 4.394 4.340 0.000 0.000 0.195 57 R C 1.424 177.726 176.300 0.003 0.000 0.935 57 R CA 0.372 56.473 56.100 0.001 0.000 1.033 57 R CB 0.226 30.525 30.300 -0.002 0.000 0.964 57 R HN 0.301 nan 8.270 nan 0.000 0.489 58 L N -0.488 120.738 121.223 0.005 0.000 2.781 58 L HA 0.396 4.736 4.340 0.000 0.000 0.245 58 L C 1.045 177.931 176.870 0.026 0.000 1.118 58 L CA 0.219 55.065 54.840 0.011 0.000 0.918 58 L CB 0.510 42.565 42.059 -0.006 0.000 1.246 58 L HN 0.080 nan 8.230 nan 0.000 0.526 59 A N -0.343 122.488 122.820 0.017 0.000 2.346 59 A HA 0.043 4.363 4.320 0.000 0.000 0.242 59 A C 1.370 178.962 177.584 0.013 0.000 1.323 59 A CA 0.497 52.544 52.037 0.017 0.000 0.940 59 A CB -0.336 18.670 19.000 0.010 0.000 0.943 59 A HN 0.573 nan 8.150 nan 0.000 0.501 60 E N -1.503 118.707 120.200 0.018 0.000 2.555 60 E HA 0.074 4.424 4.350 0.000 0.000 0.209 60 E C 1.324 177.935 176.600 0.018 0.000 0.847 60 E CA -0.221 56.186 56.400 0.012 0.000 1.438 60 E CB 0.301 30.006 29.700 0.009 0.000 1.420 60 E HN 0.308 nan 8.360 nan 0.000 0.755 61 R N 0.737 121.262 120.500 0.041 0.000 2.280 61 R HA 0.154 4.494 4.340 0.000 0.000 0.195 61 R C 1.000 177.377 176.300 0.129 0.000 0.935 61 R CA 0.466 56.612 56.100 0.076 0.000 1.033 61 R CB 0.177 30.529 30.300 0.085 0.000 0.964 61 R HN -0.061 nan 8.270 nan 0.000 0.489 62 K N -0.179 120.279 120.400 0.096 0.000 2.972 62 K HA 0.343 4.663 4.320 0.000 0.000 0.209 62 K C 0.113 176.713 176.600 -0.000 0.000 1.128 62 K CA 0.077 56.398 56.287 0.057 0.000 1.024 62 K CB 0.729 33.361 32.500 0.219 0.000 0.754 62 K HN 0.004 nan 8.250 nan 0.000 0.454 63 A N -0.268 122.544 122.820 -0.014 0.000 1.757 63 A HA 0.078 4.398 4.320 0.000 0.000 0.205 63 A C 1.470 179.036 177.584 -0.030 0.000 1.791 63 A CA 0.011 52.037 52.037 -0.018 0.000 1.282 63 A CB 0.040 19.038 19.000 -0.004 0.000 1.297 63 A HN 0.263 nan 8.150 nan 0.000 0.422 64 E N 0.626 120.808 120.200 -0.029 0.000 2.166 64 E HA 0.277 4.627 4.350 0.000 0.000 0.192 64 E C 1.728 178.291 176.600 -0.062 0.000 0.967 64 E CA 1.287 57.667 56.400 -0.034 0.000 0.840 64 E CB -0.154 29.535 29.700 -0.019 0.000 0.795 64 E HN 0.414 nan 8.360 nan 0.000 0.470 65 A N 0.649 123.418 122.820 -0.085 0.000 2.172 65 A HA -0.053 4.267 4.320 0.000 0.000 0.216 65 A C 1.272 178.732 177.584 -0.206 0.000 1.154 65 A CA 1.115 53.055 52.037 -0.161 0.000 0.701 65 A CB -0.191 18.701 19.000 -0.180 0.000 0.789 65 A HN 0.128 nan 8.150 nan 0.000 0.465 66 E N -1.086 119.028 120.200 -0.144 0.000 2.569 66 E HA 0.131 4.481 4.350 0.000 0.000 0.205 66 E C 1.297 177.851 176.600 -0.077 0.000 1.006 66 E CA -0.065 56.260 56.400 -0.126 0.000 0.985 66 E CB 0.224 29.856 29.700 -0.113 0.000 1.060 66 E HN 0.646 nan 8.360 nan 0.000 0.460 67 R N 0.305 120.765 120.500 -0.066 0.000 2.225 67 R HA 0.199 4.539 4.340 0.000 0.000 0.194 67 R C 2.127 178.407 176.300 -0.034 0.000 0.957 67 R CA 0.063 56.140 56.100 -0.038 0.000 1.042 67 R CB 0.218 30.501 30.300 -0.028 0.000 1.004 67 R HN 0.151 nan 8.270 nan 0.000 0.509 68 L N 1.509 122.699 121.223 -0.054 0.000 2.275 68 L HA -0.106 4.234 4.340 0.000 0.000 0.215 68 L C 2.178 179.034 176.870 -0.024 0.000 1.119 68 L CA 1.379 56.196 54.840 -0.039 0.000 0.790 68 L CB -0.212 41.790 42.059 -0.095 0.000 0.919 68 L HN 0.079 nan 8.230 nan 0.000 0.443 69 K N 0.859 121.229 120.400 -0.051 0.000 1.965 69 K HA -0.199 4.121 4.320 0.000 0.000 0.220 69 K C 0.720 177.320 176.600 0.001 0.000 1.046 69 K CA 1.904 58.174 56.287 -0.029 0.000 0.974 69 K CB -0.344 32.129 32.500 -0.046 0.000 0.738 69 K HN 0.409 nan 8.250 nan 0.000 0.444 70 E N 0.841 121.039 120.200 -0.005 0.000 3.187 70 E HA 0.009 4.359 4.350 0.000 0.000 0.297 70 E C 0.343 176.949 176.600 0.011 0.000 1.515 70 E CA 0.042 56.445 56.400 0.004 0.000 1.641 70 E CB -0.092 29.606 29.700 -0.002 0.000 1.314 70 E HN 0.364 nan 8.360 nan 0.000 0.462 71 I N -1.122 119.462 120.570 0.025 0.000 2.522 71 I HA -0.084 4.086 4.170 0.000 0.000 0.295 71 I C 0.173 176.327 176.117 0.062 0.000 0.837 71 I CA -0.260 61.062 61.300 0.037 0.000 2.423 71 I CB -0.005 38.016 38.000 0.035 0.000 1.763 71 I HN 0.099 nan 8.210 nan 0.000 0.446 72 L N 1.187 122.459 121.223 0.081 0.000 2.855 72 L HA 0.299 4.639 4.340 0.000 0.000 0.245 72 L C 1.034 177.961 176.870 0.095 0.000 1.276 72 L CA 0.802 55.704 54.840 0.102 0.000 1.118 72 L CB -1.204 40.930 42.059 0.124 0.000 1.444 72 L HN 0.536 nan 8.230 nan 0.000 0.440 73 E N 0.028 120.272 120.200 0.073 0.000 2.378 73 E HA -0.027 4.323 4.350 0.000 0.000 0.200 73 E C 1.296 177.923 176.600 0.045 0.000 0.882 73 E CA 0.576 57.014 56.400 0.065 0.000 1.061 73 E CB -0.413 29.322 29.700 0.057 0.000 1.049 73 E HN 0.620 nan 8.360 nan 0.000 0.494 74 N N 1.088 119.811 118.700 0.039 0.000 2.207 74 N HA -0.075 4.665 4.740 0.000 0.000 0.182 74 N C 1.566 177.098 175.510 0.035 0.000 1.020 74 N CA 0.422 53.491 53.050 0.031 0.000 0.858 74 N CB -0.186 38.316 38.487 0.024 0.000 0.991 74 N HN -0.031 nan 8.380 nan 0.000 0.427 75 L N 1.819 123.070 121.223 0.048 0.000 2.651 75 L HA -0.018 4.322 4.340 0.000 0.000 0.236 75 L C 0.943 177.851 176.870 0.064 0.000 1.173 75 L CA 0.836 55.715 54.840 0.064 0.000 0.843 75 L CB -1.961 40.155 42.059 0.095 0.000 0.964 75 L HN 0.364 nan 8.230 nan 0.000 0.454 76 T N -0.918 113.661 114.554 0.043 0.000 0.669 76 T HA -0.334 4.016 4.350 0.000 0.000 0.762 76 T C -0.032 174.675 174.700 0.012 0.000 0.990 76 T CA 0.567 62.682 62.100 0.025 0.000 4.004 76 T CB -0.088 68.790 68.868 0.016 0.000 2.265 76 T HN 0.296 nan 8.240 nan 0.000 0.397 77 L N 2.267 123.486 121.223 -0.007 0.000 2.319 77 L HA 0.550 4.890 4.340 0.000 0.000 0.280 77 L C 0.349 177.204 176.870 -0.025 0.000 1.099 77 L CA -0.343 54.480 54.840 -0.028 0.000 0.828 77 L CB 0.817 42.857 42.059 -0.032 0.000 1.150 77 L HN 0.794 nan 8.230 nan 0.000 0.442 78 T N 6.505 121.038 114.554 -0.035 0.000 3.332 78 T HA 0.404 4.754 4.350 0.000 0.000 0.385 78 T C -0.092 174.588 174.700 -0.034 0.000 1.695 78 T CA -0.318 61.767 62.100 -0.025 0.000 1.397 78 T CB -0.103 68.759 68.868 -0.009 0.000 1.100 78 T HN 0.265 nan 8.240 nan 0.000 0.669 79 I N 5.535 126.085 120.570 -0.034 0.000 2.304 79 I HA 0.297 4.467 4.170 0.000 0.000 0.291 79 I C -1.982 174.118 176.117 -0.028 0.000 1.018 79 I CA -3.201 58.079 61.300 -0.033 0.000 1.260 79 I CB 1.459 39.439 38.000 -0.034 0.000 1.390 79 I HN 0.192 nan 8.210 nan 0.000 0.475 80 P HA 0.106 nan 4.420 nan 0.000 0.225 80 P C -0.098 177.195 177.300 -0.012 0.000 1.830 80 P CA -0.086 63.005 63.100 -0.016 0.000 1.051 80 P CB 0.610 32.304 31.700 -0.009 0.000 1.929 81 V N 2.270 122.172 119.914 -0.019 0.000 3.214 81 V HA 0.375 4.495 4.120 0.000 0.000 0.306 81 V C 0.111 176.202 176.094 -0.006 0.000 1.078 81 V CA -0.660 61.631 62.300 -0.014 0.000 1.077 81 V CB 0.861 32.665 31.823 -0.031 0.000 1.121 81 V HN 0.194 nan 8.190 nan 0.000 0.468 82 R N 2.740 123.252 120.500 0.020 0.000 2.287 82 R HA 0.720 5.060 4.340 0.000 0.000 0.316 82 R C -0.321 175.998 176.300 0.032 0.000 1.050 82 R CA 0.176 56.322 56.100 0.076 0.000 0.983 82 R CB 1.131 31.513 30.300 0.137 0.000 1.140 82 R HN 1.066 nan 8.270 nan 0.000 0.528 83 A N 0.977 123.685 122.820 -0.188 0.000 2.470 83 A HA 0.938 5.258 4.320 0.000 0.000 0.271 83 A C -0.580 176.379 177.584 -1.041 0.000 1.269 83 A CA -0.908 50.687 52.037 -0.736 0.000 0.828 83 A CB 1.995 20.745 19.000 -0.415 0.000 1.374 83 A HN 0.593 nan 8.150 nan 0.000 0.454 84 G N -0.602 107.489 108.800 -1.181 0.000 2.718 84 G HA2 0.506 4.466 3.960 0.000 0.000 0.302 84 G HA3 0.506 4.466 3.960 0.000 0.000 0.302 84 G C -0.288 174.522 174.900 -0.149 0.000 2.393 84 G CA 0.852 45.694 45.100 -0.430 0.000 0.854 84 G HN 1.080 nan 8.290 nan 0.000 0.388 85 E N 0.116 120.252 120.200 -0.106 0.000 3.691 85 E HA -0.213 4.137 4.350 0.000 0.000 0.224 85 E C 0.503 177.069 176.600 -0.057 0.000 1.146 85 E CA 1.966 58.337 56.400 -0.047 0.000 2.127 85 E CB -1.251 28.454 29.700 0.009 0.000 1.758 85 E HN 0.974 nan 8.360 nan 0.000 0.399 86 T N 0.825 115.359 114.554 -0.033 0.000 3.585 86 T HA 0.544 4.894 4.350 0.000 0.000 0.252 86 T C -1.102 173.594 174.700 -0.008 0.000 1.382 86 T CA 0.732 62.820 62.100 -0.020 0.000 1.584 86 T CB -0.516 68.353 68.868 0.002 0.000 0.892 86 T HN 0.369 nan 8.240 nan 0.000 0.671 87 K N 3.542 123.916 120.400 -0.043 0.000 1.997 87 K HA 0.024 4.344 4.320 0.000 0.000 0.550 87 K C -0.528 176.011 176.600 -0.103 0.000 1.698 87 K CA -0.443 55.831 56.287 -0.021 0.000 1.174 87 K CB -0.261 32.262 32.500 0.037 0.000 1.762 87 K HN 0.438 nan 8.250 nan 0.000 0.421 88 I N 3.496 123.986 120.570 -0.134 0.000 3.110 88 I HA -0.197 3.973 4.170 0.000 0.000 0.305 88 I C 0.331 176.392 176.117 -0.093 0.000 1.232 88 I CA 0.634 61.802 61.300 -0.221 0.000 1.431 88 I CB 0.095 38.039 38.000 -0.093 0.000 1.320 88 I HN 0.409 nan 8.210 nan 0.000 0.583 89 Y N 3.252 123.556 120.300 0.006 0.000 2.812 89 Y HA 0.437 4.987 4.550 0.000 0.000 0.354 89 Y C 1.052 176.954 175.900 0.003 0.000 1.276 89 Y CA -0.965 57.138 58.100 0.004 0.000 1.639 89 Y CB -0.002 38.459 38.460 0.001 0.000 1.741 89 Y HN 0.714 nan 8.280 nan 0.000 0.479 90 G N -0.812 108.063 108.800 0.126 0.000 3.771 90 G HA2 0.060 4.020 3.960 0.000 0.000 0.221 90 G HA3 0.060 4.020 3.960 0.000 0.000 0.221 90 G C 0.493 175.420 174.900 0.045 0.000 0.897 90 G CA 0.316 45.460 45.100 0.073 0.000 1.034 90 G HN 0.721 nan 8.290 nan 0.000 0.720 91 S N -1.647 114.079 115.700 0.045 0.000 4.110 91 S HA -0.151 4.319 4.470 0.000 0.000 0.573 91 S C 0.317 174.934 174.600 0.028 0.000 1.936 91 S CA 1.631 59.851 58.200 0.033 0.000 4.227 91 S CB -0.950 62.266 63.200 0.027 0.000 0.327 91 S HN 2.042 nan 8.310 nan 0.000 0.532 92 V N 1.252 121.178 119.914 0.020 0.000 2.688 92 V HA 0.523 4.643 4.120 0.000 0.000 0.240 92 V C -0.347 175.749 176.094 0.003 0.000 1.873 92 V CA 0.597 62.906 62.300 0.015 0.000 0.778 92 V CB 0.964 32.807 31.823 0.033 0.000 1.301 92 V HN 2.130 nan 8.190 nan 0.000 0.518 93 T N 2.192 116.743 114.554 -0.005 0.000 2.661 93 T HA 0.732 5.082 4.350 0.000 0.000 0.305 93 T C 1.078 175.766 174.700 -0.020 0.000 1.441 93 T CA 0.307 62.399 62.100 -0.014 0.000 0.999 93 T CB 1.556 70.418 68.868 -0.011 0.000 1.650 93 T HN 1.739 nan 8.240 nan 0.000 0.489 94 A N 0.562 123.367 122.820 -0.025 0.000 2.032 94 A HA -0.065 4.255 4.320 0.000 0.000 0.221 94 A C 2.089 179.660 177.584 -0.022 0.000 1.165 94 A CA 1.962 53.980 52.037 -0.031 0.000 0.645 94 A CB -1.069 17.914 19.000 -0.029 0.000 0.807 94 A HN 0.805 nan 8.150 nan 0.000 0.453 95 K N -0.907 119.485 120.400 -0.014 0.000 2.209 95 K HA -0.110 4.210 4.320 0.000 0.000 0.204 95 K C 0.914 177.509 176.600 -0.007 0.000 1.048 95 K CA 1.384 57.666 56.287 -0.008 0.000 0.940 95 K CB -0.054 32.443 32.500 -0.004 0.000 0.729 95 K HN 0.555 nan 8.250 nan 0.000 0.451 96 D N -0.038 120.357 120.400 -0.008 0.000 2.995 96 D HA 0.106 4.746 4.640 0.000 0.000 0.289 96 D C 2.050 178.340 176.300 -0.015 0.000 1.116 96 D CA 0.201 54.197 54.000 -0.006 0.000 0.994 96 D CB 0.182 40.983 40.800 0.002 0.000 1.209 96 D HN -0.036 nan 8.370 nan 0.000 0.458 97 I N 2.122 122.681 120.570 -0.019 0.000 2.036 97 I HA -0.257 3.913 4.170 0.000 0.000 0.231 97 I C 2.730 178.821 176.117 -0.044 0.000 1.044 97 I CA 1.276 62.557 61.300 -0.031 0.000 1.315 97 I CB -0.573 37.407 38.000 -0.033 0.000 1.051 97 I HN -0.089 nan 8.210 nan 0.000 0.391 98 A N 0.231 123.020 122.820 -0.052 0.000 1.927 98 A HA -0.306 4.014 4.320 0.000 0.000 0.220 98 A C 2.239 179.798 177.584 -0.042 0.000 1.185 98 A CA 2.215 54.217 52.037 -0.059 0.000 0.639 98 A CB -0.905 18.061 19.000 -0.057 0.000 0.820 98 A HN 0.628 nan 8.150 nan 0.000 0.451 99 E N -0.150 120.032 120.200 -0.030 0.000 1.983 99 E HA -0.204 4.146 4.350 0.000 0.000 0.208 99 E C 2.247 178.831 176.600 -0.027 0.000 1.006 99 E CA 1.332 57.719 56.400 -0.022 0.000 0.872 99 E CB -0.452 29.240 29.700 -0.014 0.000 0.806 99 E HN 0.452 nan 8.360 nan 0.000 0.510 100 A N 0.933 123.737 122.820 -0.026 0.000 1.940 100 A HA -0.250 4.070 4.320 0.000 0.000 0.221 100 A C 2.261 179.816 177.584 -0.049 0.000 1.190 100 A CA 1.972 53.990 52.037 -0.031 0.000 0.647 100 A CB -0.971 18.012 19.000 -0.028 0.000 0.821 100 A HN 0.439 nan 8.150 nan 0.000 0.457 101 L N 0.176 121.364 121.223 -0.058 0.000 2.085 101 L HA -0.292 4.048 4.340 0.000 0.000 0.218 101 L C 2.822 179.638 176.870 -0.090 0.000 1.080 101 L CA 2.421 57.212 54.840 -0.081 0.000 0.776 101 L CB -0.921 41.092 42.059 -0.077 0.000 0.891 101 L HN 0.435 nan 8.230 nan 0.000 0.437 102 S N -1.014 114.652 115.700 -0.058 0.000 2.359 102 S HA -0.223 4.247 4.470 0.000 0.000 0.224 102 S C 1.940 176.509 174.600 -0.051 0.000 1.035 102 S CA 1.452 59.627 58.200 -0.042 0.000 1.018 102 S CB -0.344 62.844 63.200 -0.020 0.000 0.876 102 S HN 0.451 nan 8.310 nan 0.000 0.448 103 R N 1.177 121.649 120.500 -0.047 0.000 2.105 103 R HA -0.166 4.174 4.340 0.000 0.000 0.239 103 R C 2.548 178.813 176.300 -0.059 0.000 1.135 103 R CA 1.380 57.458 56.100 -0.037 0.000 0.967 103 R CB -0.462 29.822 30.300 -0.026 0.000 0.861 103 R HN 0.507 nan 8.270 nan 0.000 0.442 104 Q N 0.717 120.441 119.800 -0.126 0.000 2.165 104 Q HA -0.279 4.061 4.340 0.000 0.000 0.215 104 Q C -0.053 175.851 176.000 -0.160 0.000 1.010 104 Q CA 2.462 58.143 55.803 -0.203 0.000 0.896 104 Q CB -0.035 28.478 28.738 -0.375 0.000 0.956 104 Q HN 0.787 nan 8.270 nan 0.000 0.413 105 H N -5.693 113.381 119.070 0.005 0.000 4.528 105 H HA 0.303 4.859 4.556 0.000 0.000 0.310 105 H C -0.121 175.212 175.328 0.009 0.000 1.052 105 H CA 0.048 56.100 56.048 0.006 0.000 1.255 105 H CB -0.627 29.138 29.762 0.006 0.000 3.831 105 H HN 0.395 nan 8.280 nan 0.000 0.646 106 G N 0.349 109.189 108.800 0.067 0.000 2.756 106 G HA2 0.038 3.998 3.960 0.000 0.000 0.272 106 G HA3 0.038 3.998 3.960 0.000 0.000 0.272 106 G C -0.610 174.324 174.900 0.058 0.000 1.128 106 G CA -0.292 44.852 45.100 0.073 0.000 1.145 106 G HN 0.790 nan 8.290 nan 0.000 0.545 107 V N 0.977 120.875 119.914 -0.025 0.000 2.326 107 V HA 0.573 4.693 4.120 0.000 0.000 0.281 107 V C 0.853 176.946 176.094 -0.002 0.000 1.015 107 V CA -0.515 61.774 62.300 -0.020 0.000 0.823 107 V CB 1.360 33.122 31.823 -0.103 0.000 1.009 107 V HN 0.504 nan 8.190 nan 0.000 0.436 108 T N 6.650 121.225 114.554 0.034 0.000 2.907 108 T HA 0.671 5.021 4.350 0.000 0.000 0.298 108 T C -0.090 174.635 174.700 0.042 0.000 1.017 108 T CA 0.407 62.530 62.100 0.039 0.000 1.118 108 T CB 0.696 69.599 68.868 0.058 0.000 0.948 108 T HN 0.466 nan 8.240 nan 0.000 0.531 109 I N 1.046 121.627 120.570 0.017 0.000 3.550 109 I HA 0.535 4.705 4.170 0.000 0.000 0.307 109 I C -0.520 175.601 176.117 0.005 0.000 1.178 109 I CA -0.927 60.364 61.300 -0.015 0.000 1.001 109 I CB 1.410 39.362 38.000 -0.080 0.000 1.360 109 I HN 0.521 nan 8.210 nan 0.000 0.477 110 D N 0.834 121.221 120.400 -0.021 0.000 2.614 110 D HA 0.374 5.014 4.640 0.000 0.000 0.264 110 D C -2.225 174.064 176.300 -0.018 0.000 1.092 110 D CA -1.159 52.842 54.000 0.001 0.000 1.071 110 D CB 1.618 42.434 40.800 0.028 0.000 1.443 110 D HN 0.227 nan 8.370 nan 0.000 0.528 111 P HA 0.038 nan 4.420 nan 0.000 0.222 111 P C 0.371 177.662 177.300 -0.016 0.000 1.157 111 P CA 1.086 64.180 63.100 -0.010 0.000 0.816 111 P CB 0.624 32.323 31.700 -0.002 0.000 0.813 112 K N -1.861 118.533 120.400 -0.010 0.000 2.588 112 K HA 0.203 4.523 4.320 0.000 0.000 0.216 112 K C 0.937 177.534 176.600 -0.004 0.000 1.382 112 K CA 0.000 56.281 56.287 -0.010 0.000 1.008 112 K CB 0.279 32.778 32.500 -0.002 0.000 1.138 112 K HN -0.119 nan 8.250 nan 0.000 0.619 113 R N 1.733 122.238 120.500 0.008 0.000 4.860 113 R HA 0.214 4.554 4.340 0.000 0.000 0.191 113 R C 0.066 176.379 176.300 0.021 0.000 1.936 113 R CA 0.378 56.506 56.100 0.047 0.000 1.609 113 R CB -0.477 29.879 30.300 0.094 0.000 1.392 113 R HN 0.223 nan 8.270 nan 0.000 0.844 114 L N -1.905 119.300 121.223 -0.031 0.000 2.455 114 L HA 0.306 4.646 4.340 0.000 0.000 0.138 114 L C 0.553 177.407 176.870 -0.027 0.000 1.398 114 L CA 0.143 54.915 54.840 -0.112 0.000 0.998 114 L CB 0.085 41.983 42.059 -0.268 0.000 1.985 114 L HN 0.193 nan 8.230 nan 0.000 0.493 115 A N 0.255 123.050 122.820 -0.042 0.000 2.556 115 A HA 0.320 4.640 4.320 0.000 0.000 0.208 115 A C -0.425 177.140 177.584 -0.030 0.000 1.156 115 A CA -0.369 51.656 52.037 -0.020 0.000 1.290 115 A CB -0.211 18.780 19.000 -0.016 0.000 1.169 115 A HN 0.130 nan 8.150 nan 0.000 0.468 116 L N 0.801 122.003 121.223 -0.034 0.000 2.484 116 L HA 0.277 4.617 4.340 0.000 0.000 0.297 116 L C 0.555 177.406 176.870 -0.033 0.000 1.292 116 L CA 1.762 56.581 54.840 -0.034 0.000 0.827 116 L CB 0.138 42.180 42.059 -0.029 0.000 1.077 116 L HN 0.604 nan 8.230 nan 0.000 0.560 117 E N -0.113 120.065 120.200 -0.036 0.000 2.185 117 E HA 0.144 4.494 4.350 0.000 0.000 0.249 117 E C -1.368 175.208 176.600 -0.040 0.000 1.408 117 E CA -1.082 55.293 56.400 -0.041 0.000 0.937 117 E CB 0.577 30.241 29.700 -0.060 0.000 1.581 117 E HN 0.541 nan 8.360 nan 0.000 0.498 118 K N 1.659 122.032 120.400 -0.046 0.000 2.274 118 K HA 0.067 4.387 4.320 0.000 0.000 0.255 118 K C -2.143 174.436 176.600 -0.036 0.000 1.005 118 K CA -0.484 55.780 56.287 -0.039 0.000 0.864 118 K CB 0.014 32.487 32.500 -0.047 0.000 1.013 118 K HN 0.177 nan 8.250 nan 0.000 0.519 119 P HA 0.061 nan 4.420 nan 0.000 0.295 119 P C 0.679 177.979 177.300 0.001 0.000 1.354 119 P CA -0.224 62.872 63.100 -0.008 0.000 0.814 119 P CB 0.835 32.536 31.700 0.002 0.000 0.935 120 I N 3.502 124.079 120.570 0.012 0.000 3.642 120 I HA -0.408 3.762 4.170 0.000 0.000 0.171 120 I C 1.110 177.266 176.117 0.065 0.000 0.746 120 I CA 1.959 63.296 61.300 0.062 0.000 1.031 120 I CB -0.972 37.104 38.000 0.126 0.000 0.825 120 I HN 0.466 nan 8.210 nan 0.000 0.296 121 K N 1.106 121.537 120.400 0.051 0.000 3.491 121 K HA -0.214 4.106 4.320 0.000 0.000 0.271 121 K C -0.399 176.234 176.600 0.055 0.000 0.852 121 K CA 1.255 57.569 56.287 0.044 0.000 0.651 121 K CB -0.980 31.539 32.500 0.032 0.000 1.568 121 K HN 0.560 nan 8.250 nan 0.000 0.452 122 E N 0.185 120.433 120.200 0.081 0.000 3.386 122 E HA 0.039 4.389 4.350 0.000 0.000 0.370 122 E C -1.313 175.340 176.600 0.088 0.000 1.006 122 E CA -0.412 56.047 56.400 0.097 0.000 0.812 122 E CB 0.563 30.353 29.700 0.150 0.000 1.301 122 E HN 0.222 nan 8.360 nan 0.000 0.460 123 L N 3.665 124.878 121.223 -0.016 0.000 2.462 123 L HA 0.553 4.893 4.340 0.000 0.000 0.272 123 L C 0.659 177.434 176.870 -0.158 0.000 1.166 123 L CA 1.203 55.983 54.840 -0.101 0.000 0.880 123 L CB 0.315 42.301 42.059 -0.122 0.000 1.142 123 L HN 0.793 nan 8.230 nan 0.000 0.473 124 G N 4.376 112.988 108.800 -0.314 0.000 2.336 124 G HA2 0.136 4.096 3.960 0.000 0.000 0.286 124 G HA3 0.136 4.096 3.960 0.000 0.000 0.286 124 G C -1.779 172.735 174.900 -0.642 0.000 1.269 124 G CA -0.639 44.192 45.100 -0.448 0.000 0.873 124 G HN 0.350 nan 8.290 nan 0.000 0.494 125 E N 0.321 120.115 120.200 -0.677 0.000 2.185 125 E HA 0.567 4.917 4.350 0.000 0.000 0.261 125 E C -1.465 174.873 176.600 -0.438 0.000 0.879 125 E CA -0.258 55.853 56.400 -0.481 0.000 0.756 125 E CB 1.616 31.190 29.700 -0.211 0.000 1.152 125 E HN 0.475 nan 8.360 nan 0.000 0.416 126 Y N 0.365 120.651 120.300 -0.023 0.000 2.570 126 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 126 Y C 0.047 175.935 175.900 -0.021 0.000 1.014 126 Y CA -1.280 56.808 58.100 -0.021 0.000 1.063 126 Y CB 2.189 40.635 38.460 -0.023 0.000 1.272 126 Y HN 0.085 nan 8.280 nan 0.000 0.477 127 V N 3.509 123.521 119.914 0.163 0.000 2.932 127 V HA 0.491 4.611 4.120 0.000 0.000 0.307 127 V C -1.335 174.786 176.094 0.044 0.000 1.147 127 V CA -0.797 61.548 62.300 0.075 0.000 0.951 127 V CB 2.359 34.212 31.823 0.050 0.000 1.031 127 V HN 0.441 nan 8.190 nan 0.000 0.426 128 L N 2.186 123.420 121.223 0.020 0.000 2.472 128 L HA 0.607 4.947 4.340 0.000 0.000 0.260 128 L C -0.014 176.854 176.870 -0.003 0.000 0.963 128 L CA -0.089 54.752 54.840 0.002 0.000 0.829 128 L CB 2.359 44.409 42.059 -0.015 0.000 1.348 128 L HN 0.676 nan 8.230 nan 0.000 0.408 129 T N 0.694 115.256 114.554 0.013 0.000 2.927 129 T HA 0.476 4.826 4.350 0.000 0.000 0.281 129 T C -0.211 174.528 174.700 0.065 0.000 0.998 129 T CA -0.114 62.011 62.100 0.040 0.000 1.019 129 T CB 1.200 70.100 68.868 0.053 0.000 1.061 129 T HN 0.246 nan 8.240 nan 0.000 0.518 130 Y N 1.976 122.273 120.300 -0.005 0.000 2.220 130 Y HA 0.422 4.972 4.550 0.000 0.000 0.347 130 Y C 0.677 176.572 175.900 -0.008 0.000 1.311 130 Y CA -0.334 57.761 58.100 -0.008 0.000 1.593 130 Y CB 0.473 38.922 38.460 -0.017 0.000 1.419 130 Y HN 0.589 nan 8.280 nan 0.000 0.614 131 K N 1.043 121.702 120.400 0.432 0.000 2.598 131 K HA 0.553 4.873 4.320 0.000 0.000 0.271 131 K C -3.349 173.338 176.600 0.144 0.000 0.947 131 K CA -1.529 54.870 56.287 0.186 0.000 0.854 131 K CB 2.626 35.217 32.500 0.152 0.000 1.401 131 K HN 0.310 nan 8.250 nan 0.000 0.415 132 P HA 0.279 nan 4.420 nan 0.000 0.353 132 P C -1.251 176.058 177.300 0.015 0.000 1.120 132 P CA -0.331 62.859 63.100 0.151 0.000 0.767 132 P CB 0.444 32.283 31.700 0.232 0.000 1.473 133 H N -0.788 118.278 119.070 -0.006 0.000 2.252 133 H HA -0.073 4.483 4.556 0.000 0.000 0.309 133 H C -2.091 173.222 175.328 -0.025 0.000 0.889 133 H CA 0.461 56.501 56.048 -0.014 0.000 1.021 133 H CB -2.178 27.575 29.762 -0.014 0.000 1.597 133 H HN 0.261 nan 8.280 nan 0.000 0.317 134 P HA 0.051 nan 4.420 nan 0.000 0.268 134 P C 0.254 177.523 177.300 -0.050 0.000 1.248 134 P CA 1.121 64.200 63.100 -0.034 0.000 0.851 134 P CB 0.906 32.593 31.700 -0.022 0.000 1.238 135 E N -1.274 118.854 120.200 -0.120 0.000 8.611 135 E HA -0.100 4.250 4.350 0.000 0.000 0.530 135 E C -1.481 175.093 176.600 -0.044 0.000 1.374 135 E CA -0.249 56.096 56.400 -0.091 0.000 2.535 135 E CB -1.593 28.107 29.700 -0.001 0.000 0.980 135 E HN -0.034 nan 8.360 nan 0.000 0.262 136 V N -1.747 118.170 119.914 0.006 0.000 2.656 136 V HA 0.795 4.915 4.120 0.000 0.000 0.307 136 V C -2.604 173.552 176.094 0.105 0.000 1.051 136 V CA -1.280 61.046 62.300 0.042 0.000 0.893 136 V CB 1.873 33.710 31.823 0.023 0.000 0.999 136 V HN 0.734 nan 8.190 nan 0.000 0.426 137 P HA 0.593 nan 4.420 nan 0.000 0.276 137 P C -0.770 176.565 177.300 0.059 0.000 1.244 137 P CA -0.355 62.781 63.100 0.060 0.000 0.801 137 P CB 2.123 33.846 31.700 0.038 0.000 1.006 138 I N 0.108 120.701 120.570 0.039 0.000 2.800 138 I HA 0.100 4.270 4.170 0.000 0.000 0.294 138 I C -0.250 175.874 176.117 0.011 0.000 1.538 138 I CA -0.582 60.732 61.300 0.024 0.000 1.010 138 I CB 2.492 40.501 38.000 0.015 0.000 1.381 138 I HN 0.334 nan 8.210 nan 0.000 0.462 139 Q N 4.030 123.835 119.800 0.008 0.000 2.915 139 Q HA 0.770 5.110 4.340 0.000 0.000 0.186 139 Q C -1.201 174.801 176.000 0.003 0.000 1.106 139 Q CA -0.471 55.338 55.803 0.010 0.000 0.700 139 Q CB 1.353 30.096 28.738 0.008 0.000 4.029 139 Q HN 0.539 nan 8.270 nan 0.000 0.362 140 L N -1.511 119.713 121.223 0.002 0.000 2.653 140 L HA 0.525 4.865 4.340 0.000 0.000 0.257 140 L C -2.046 174.806 176.870 -0.030 0.000 0.969 140 L CA -0.831 54.006 54.840 -0.005 0.000 0.869 140 L CB 1.792 43.869 42.059 0.029 0.000 1.439 140 L HN 0.246 nan 8.230 nan 0.000 0.414 141 K N 3.809 124.187 120.400 -0.037 0.000 2.579 141 K HA 0.339 4.660 4.320 0.000 0.000 0.225 141 K C -0.878 175.682 176.600 -0.066 0.000 0.992 141 K CA -0.438 55.816 56.287 -0.055 0.000 1.018 141 K CB 1.652 34.127 32.500 -0.042 0.000 1.249 141 K HN 0.445 nan 8.250 nan 0.000 0.489 142 V N 2.798 122.651 119.914 -0.103 0.000 1.956 142 V HA -0.010 4.110 4.120 0.000 0.000 0.248 142 V C 0.695 176.722 176.094 -0.112 0.000 1.615 142 V CA 0.204 62.436 62.300 -0.113 0.000 1.558 142 V CB -1.077 30.639 31.823 -0.179 0.000 1.529 142 V HN 0.552 nan 8.190 nan 0.000 0.505 143 S N 1.933 117.583 115.700 -0.083 0.000 2.680 143 S HA 0.418 4.888 4.470 0.000 0.000 0.249 143 S C 0.114 174.657 174.600 -0.095 0.000 1.358 143 S CA -0.237 57.918 58.200 -0.074 0.000 0.963 143 S CB 1.014 64.184 63.200 -0.048 0.000 0.984 143 S HN 0.399 nan 8.310 nan 0.000 0.584 144 V N 0.131 119.999 119.914 -0.076 0.000 3.147 144 V HA 0.525 4.645 4.120 0.000 0.000 0.306 144 V C -0.215 175.862 176.094 -0.028 0.000 1.209 144 V CA -0.956 61.290 62.300 -0.089 0.000 1.023 144 V CB 1.852 33.620 31.823 -0.091 0.000 1.059 144 V HN 0.786 nan 8.190 nan 0.000 0.435 145 V N 0.000 119.922 119.914 0.014 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.335 62.300 0.058 0.000 1.235 145 V CB 0.000 31.894 31.823 0.118 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556