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 3kiw_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 0.000 176.319 176.300 0.032 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 1.562 121.977 120.400 0.024 0.000 2.414 2 K HA 0.556 4.876 4.320 -0.000 0.000 0.272 2 K C -0.187 176.426 176.600 0.022 0.000 0.993 2 K CA -0.046 56.255 56.287 0.023 0.000 0.964 2 K CB 0.888 33.398 32.500 0.016 0.000 0.925 2 K HN 0.448 nan 8.250 nan 0.000 0.487 3 V N 3.064 122.991 119.914 0.023 0.000 2.851 3 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 3 V C -0.071 176.030 176.094 0.012 0.000 1.129 3 V CA -0.864 61.445 62.300 0.016 0.000 0.932 3 V CB 1.966 33.801 31.823 0.019 0.000 1.024 3 V HN 0.570 nan 8.190 nan 0.000 0.426 4 I N 4.695 125.267 120.570 0.003 0.000 2.325 4 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 4 I C 0.276 176.390 176.117 -0.004 0.000 1.019 4 I CA -0.115 61.186 61.300 0.001 0.000 1.302 4 I CB 1.157 39.155 38.000 -0.003 0.000 1.401 4 I HN 0.500 nan 8.210 nan 0.000 0.485 5 L N 6.640 127.864 121.223 0.001 0.000 2.553 5 L HA 0.406 4.746 4.340 -0.000 0.000 0.185 5 L C 0.414 177.277 176.870 -0.011 0.000 1.137 5 L CA -0.046 54.793 54.840 -0.003 0.000 0.919 5 L CB 0.303 42.369 42.059 0.011 0.000 1.560 5 L HN 0.546 nan 8.230 nan 0.000 0.515 6 L N -2.186 119.030 121.223 -0.011 0.000 3.155 6 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 6 L C -0.844 176.021 176.870 -0.008 0.000 1.287 6 L CA -0.963 53.868 54.840 -0.015 0.000 1.500 6 L CB 0.279 42.321 42.059 -0.029 0.000 1.649 6 L HN 0.270 nan 8.230 nan 0.000 0.487 7 E N 3.740 123.933 120.200 -0.012 0.000 3.288 7 E HA -0.042 4.308 4.350 -0.000 0.000 0.237 7 E C -2.284 174.322 176.600 0.009 0.000 0.958 7 E CA -0.410 55.988 56.400 -0.003 0.000 0.947 7 E CB -0.706 28.990 29.700 -0.007 0.000 0.896 7 E HN 0.090 nan 8.360 nan 0.000 0.566 8 P HA -0.143 nan 4.420 nan 0.000 0.266 8 P C -0.726 176.595 177.300 0.035 0.000 1.180 8 P CA 0.396 63.509 63.100 0.022 0.000 0.765 8 P CB 0.591 32.301 31.700 0.017 0.000 0.806 9 L N 0.365 121.617 121.223 0.048 0.000 2.230 9 L HA 0.513 4.853 4.340 -0.000 0.000 0.255 9 L C 0.577 177.481 176.870 0.057 0.000 1.039 9 L CA -1.002 53.878 54.840 0.067 0.000 0.846 9 L CB 0.263 42.386 42.059 0.106 0.000 1.419 9 L HN 0.271 nan 8.230 nan 0.000 0.435 10 E N 0.736 120.972 120.200 0.060 0.000 2.313 10 E HA 0.102 4.452 4.350 -0.000 0.000 0.276 10 E C -0.152 176.471 176.600 0.038 0.000 1.031 10 E CA 0.038 56.463 56.400 0.041 0.000 0.857 10 E CB 0.585 30.304 29.700 0.032 0.000 1.040 10 E HN 0.592 nan 8.360 nan 0.000 0.408 11 N N 2.171 120.886 118.700 0.026 0.000 2.714 11 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 11 N C -1.262 174.266 175.510 0.030 0.000 1.117 11 N CA 1.513 54.575 53.050 0.019 0.000 0.719 11 N CB -1.524 36.967 38.487 0.007 0.000 1.081 11 N HN 0.469 nan 8.380 nan 0.000 0.557 12 L N -5.765 115.482 121.223 0.041 0.000 4.403 12 L HA 0.620 4.960 4.340 -0.000 0.000 0.245 12 L C 0.061 176.962 176.870 0.052 0.000 1.066 12 L CA -0.441 54.429 54.840 0.050 0.000 1.377 12 L CB 0.616 42.719 42.059 0.074 0.000 1.961 12 L HN 0.006 nan 8.230 nan 0.000 0.701 13 G N -0.037 108.785 108.800 0.037 0.000 2.976 13 G HA2 0.648 4.608 3.960 -0.000 0.000 0.276 13 G HA3 0.648 4.608 3.960 -0.000 0.000 0.276 13 G C -1.393 173.520 174.900 0.022 0.000 1.207 13 G CA -0.178 44.942 45.100 0.033 0.000 0.803 13 G HN 0.658 nan 8.290 nan 0.000 0.572 14 D N 0.182 120.593 120.400 0.017 0.000 5.070 14 D HA -0.132 4.508 4.640 -0.000 0.000 0.239 14 D C 1.122 177.427 176.300 0.008 0.000 1.194 14 D CA 0.997 55.003 54.000 0.011 0.000 1.284 14 D CB -0.936 39.870 40.800 0.009 0.000 0.729 14 D HN 1.227 nan 8.370 nan 0.000 0.365 15 V N 0.620 120.537 119.914 0.004 0.000 3.378 15 V HA 0.190 4.310 4.120 -0.000 0.000 0.289 15 V C 1.944 178.038 176.094 0.000 0.000 1.269 15 V CA 0.996 63.296 62.300 0.000 0.000 1.372 15 V CB 0.204 32.024 31.823 -0.004 0.000 1.017 15 V HN 1.434 nan 8.190 nan 0.000 0.518 16 G N 0.651 109.450 108.800 -0.002 0.000 2.243 16 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.276 16 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.276 16 G C 0.409 175.310 174.900 0.002 0.000 0.997 16 G CA 1.183 46.282 45.100 -0.002 0.000 0.693 16 G HN 1.470 nan 8.290 nan 0.000 0.529 17 Q N -0.181 119.622 119.800 0.005 0.000 2.261 17 Q HA 0.515 4.855 4.340 -0.000 0.000 0.252 17 Q C -0.175 175.832 176.000 0.012 0.000 0.915 17 Q CA -0.652 55.156 55.803 0.009 0.000 0.915 17 Q CB 1.258 30.003 28.738 0.012 0.000 1.204 17 Q HN 0.109 nan 8.270 nan 0.000 0.421 18 V N 4.959 124.880 119.914 0.012 0.000 2.406 18 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 18 V C -0.469 175.637 176.094 0.020 0.000 1.043 18 V CA -0.244 62.065 62.300 0.014 0.000 0.915 18 V CB 1.288 33.118 31.823 0.011 0.000 0.988 18 V HN 0.582 nan 8.190 nan 0.000 0.466 19 V N 5.760 125.690 119.914 0.027 0.000 2.668 19 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 19 V C -1.042 175.077 176.094 0.042 0.000 1.071 19 V CA -0.730 61.591 62.300 0.034 0.000 0.894 19 V CB 2.365 34.214 31.823 0.044 0.000 1.008 19 V HN 1.040 nan 8.190 nan 0.000 0.425 20 D N 5.915 126.338 120.400 0.038 0.000 2.210 20 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 20 D C 0.078 176.413 176.300 0.059 0.000 1.078 20 D CA -0.103 53.923 54.000 0.043 0.000 0.875 20 D CB 2.016 42.835 40.800 0.031 0.000 1.175 20 D HN 0.684 nan 8.370 nan 0.000 0.440 21 V N -0.509 119.453 119.914 0.080 0.000 3.139 21 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 21 V C -0.302 175.850 176.094 0.097 0.000 1.260 21 V CA -1.301 61.067 62.300 0.113 0.000 1.064 21 V CB 1.029 32.987 31.823 0.225 0.000 1.160 21 V HN 0.504 nan 8.190 nan 0.000 0.470 22 K N 0.957 121.426 120.400 0.115 0.000 2.172 22 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 22 K C -2.022 174.648 176.600 0.118 0.000 1.013 22 K CA -1.460 54.880 56.287 0.088 0.000 0.913 22 K CB 1.605 34.138 32.500 0.055 0.000 1.055 22 K HN 0.422 nan 8.250 nan 0.000 0.461 23 P HA -0.301 nan 4.420 nan 0.000 0.214 23 P C 1.298 178.652 177.300 0.090 0.000 1.164 23 P CA 1.808 64.949 63.100 0.069 0.000 0.942 23 P CB 0.013 31.741 31.700 0.046 0.000 0.791 24 G N -1.891 106.963 108.800 0.090 0.000 2.606 24 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 24 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 24 G C 1.588 176.590 174.900 0.170 0.000 1.152 24 G CA 1.303 46.465 45.100 0.103 0.000 0.765 24 G HN 0.319 nan 8.290 nan 0.000 0.595 25 Y N 1.429 121.751 120.300 0.036 0.000 2.114 25 Y HA -0.020 4.530 4.550 -0.000 0.000 0.284 25 Y C 3.109 179.080 175.900 0.118 0.000 1.143 25 Y CA 1.455 59.593 58.100 0.063 0.000 1.135 25 Y CB -0.110 38.372 38.460 0.037 0.000 0.980 25 Y HN 0.285 nan 8.280 nan 0.000 0.499 26 A N 0.361 123.222 122.820 0.068 0.000 1.898 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 26 A C 2.245 179.814 177.584 -0.026 0.000 1.181 26 A CA 1.655 53.669 52.037 -0.039 0.000 0.620 26 A CB -0.743 18.266 19.000 0.015 0.000 0.819 26 A HN 0.512 nan 8.150 nan 0.000 0.442 27 R N -0.516 119.997 120.500 0.021 0.000 2.092 27 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 27 R C 0.498 176.809 176.300 0.018 0.000 1.119 27 R CA 1.465 57.574 56.100 0.016 0.000 0.970 27 R CB -0.075 30.243 30.300 0.030 0.000 0.864 27 R HN 0.499 nan 8.270 nan 0.000 0.440 28 N N -1.282 117.447 118.700 0.048 0.000 2.200 28 N HA -0.004 4.736 4.740 -0.000 0.000 0.224 28 N C -0.355 175.228 175.510 0.120 0.000 1.179 28 N CA 0.156 53.248 53.050 0.068 0.000 0.877 28 N CB 1.098 39.637 38.487 0.085 0.000 1.072 28 N HN 0.229 nan 8.380 nan 0.000 0.519 29 Y N 0.126 120.351 120.300 -0.124 0.000 3.324 29 Y HA 0.259 4.809 4.550 -0.000 0.000 0.187 29 Y C 1.593 177.350 175.900 -0.239 0.000 0.920 29 Y CA 0.003 57.990 58.100 -0.188 0.000 1.710 29 Y CB -0.244 38.030 38.460 -0.310 0.000 1.461 29 Y HN -0.245 nan 8.280 nan 0.000 0.360 30 L N 0.409 121.425 121.223 -0.346 0.000 1.910 30 L HA -0.244 4.096 4.340 -0.000 0.000 0.221 30 L C 2.149 178.870 176.870 -0.248 0.000 1.084 30 L CA 1.754 56.384 54.840 -0.350 0.000 0.779 30 L CB -1.222 40.685 42.059 -0.254 0.000 0.888 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 L N -0.212 120.919 121.223 -0.153 0.000 2.034 31 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 31 L C -0.169 176.633 176.870 -0.113 0.000 1.077 31 L CA 2.319 57.095 54.840 -0.107 0.000 0.769 31 L CB -2.136 39.883 42.059 -0.066 0.000 0.890 31 L HN 0.215 nan 8.230 nan 0.000 0.435 32 P HA -0.168 nan 4.420 nan 0.000 0.213 32 P C 1.226 178.444 177.300 -0.137 0.000 1.170 32 P CA 1.487 64.525 63.100 -0.103 0.000 0.898 32 P CB -0.044 31.608 31.700 -0.080 0.000 0.787 33 R N -1.087 119.276 120.500 -0.228 0.000 2.328 33 R HA 0.204 4.544 4.340 -0.000 0.000 0.200 33 R C 0.612 176.793 176.300 -0.198 0.000 0.983 33 R CA 0.509 56.463 56.100 -0.244 0.000 1.062 33 R CB -0.802 29.246 30.300 -0.420 0.000 0.956 33 R HN 0.177 nan 8.270 nan 0.000 0.479 34 G N 1.712 110.413 108.800 -0.166 0.000 2.381 34 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.281 34 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.281 34 G C 0.118 174.939 174.900 -0.131 0.000 0.984 34 G CA -0.104 44.922 45.100 -0.123 0.000 1.339 34 G HN 0.373 nan 8.290 nan 0.000 0.485 35 L N -0.451 120.682 121.223 -0.151 0.000 3.429 35 L HA 0.659 4.999 4.340 -0.000 0.000 0.311 35 L C 0.757 177.573 176.870 -0.090 0.000 1.274 35 L CA 0.348 55.111 54.840 -0.128 0.000 1.037 35 L CB -0.175 41.773 42.059 -0.184 0.000 1.433 35 L HN 1.246 nan 8.230 nan 0.000 0.614 36 A N -0.529 122.243 122.820 -0.080 0.000 2.395 36 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 36 A C -1.725 175.829 177.584 -0.050 0.000 0.983 36 A CA -0.492 51.514 52.037 -0.053 0.000 0.581 36 A CB 0.790 19.761 19.000 -0.047 0.000 1.426 36 A HN -0.197 nan 8.150 nan 0.000 0.503 37 V N -0.340 119.554 119.914 -0.032 0.000 3.159 37 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 37 V C -0.346 175.738 176.094 -0.016 0.000 1.190 37 V CA -0.749 61.535 62.300 -0.027 0.000 1.037 37 V CB 1.955 33.765 31.823 -0.022 0.000 1.060 37 V HN 0.900 nan 8.190 nan 0.000 0.437 38 L N 2.213 123.428 121.223 -0.013 0.000 2.534 38 L HA 0.249 4.589 4.340 -0.000 0.000 0.271 38 L C 1.173 178.042 176.870 -0.003 0.000 1.178 38 L CA 0.172 55.008 54.840 -0.005 0.000 0.907 38 L CB 0.835 42.892 42.059 -0.005 0.000 1.164 38 L HN 0.900 nan 8.230 nan 0.000 0.482 39 A N 2.944 125.765 122.820 0.002 0.000 3.004 39 A HA 0.141 4.461 4.320 -0.000 0.000 0.252 39 A C 0.901 178.487 177.584 0.002 0.000 1.802 39 A CA -0.176 51.863 52.037 0.002 0.000 1.424 39 A CB -1.199 17.805 19.000 0.006 0.000 1.005 39 A HN 0.749 nan 8.150 nan 0.000 0.631 40 T N -2.725 111.829 114.554 0.000 0.000 2.898 40 T HA 0.213 4.563 4.350 -0.000 0.000 0.301 40 T C 0.862 175.562 174.700 0.000 0.000 1.049 40 T CA 0.043 62.143 62.100 0.000 0.000 1.095 40 T CB 0.760 69.627 68.868 -0.001 0.000 0.976 40 T HN 0.570 nan 8.240 nan 0.000 0.539 41 E N 0.904 121.105 120.200 0.001 0.000 2.114 41 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 41 E C 2.273 178.872 176.600 -0.001 0.000 1.008 41 E CA 1.501 57.901 56.400 0.000 0.000 0.810 41 E CB -0.330 29.370 29.700 0.001 0.000 0.739 41 E HN 0.742 nan 8.360 nan 0.000 0.456 42 S N 0.872 116.571 115.700 -0.001 0.000 2.359 42 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 42 S C 1.733 176.332 174.600 -0.003 0.000 1.038 42 S CA 1.695 59.893 58.200 -0.002 0.000 1.051 42 S CB -0.231 62.967 63.200 -0.003 0.000 0.944 42 S HN 0.227 nan 8.310 nan 0.000 0.433 43 N N 0.915 119.613 118.700 -0.004 0.000 2.331 43 N HA -0.001 4.739 4.740 -0.000 0.000 0.180 43 N C 1.619 177.127 175.510 -0.003 0.000 1.019 43 N CA 0.637 53.685 53.050 -0.005 0.000 0.881 43 N CB -0.603 37.881 38.487 -0.006 0.000 0.972 43 N HN 0.299 nan 8.380 nan 0.000 0.435 44 L N 2.217 123.439 121.223 -0.002 0.000 2.027 44 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 44 L C 2.319 179.189 176.870 -0.001 0.000 1.074 44 L CA 1.719 56.558 54.840 -0.001 0.000 0.745 44 L CB -0.438 41.621 42.059 0.001 0.000 0.898 44 L HN 0.217 nan 8.230 nan 0.000 0.433 45 K N -1.241 119.159 120.400 -0.001 0.000 2.103 45 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 45 K C 1.887 178.486 176.600 -0.002 0.000 1.052 45 K CA 1.157 57.443 56.287 -0.001 0.000 0.945 45 K CB -0.670 31.830 32.500 -0.001 0.000 0.722 45 K HN 0.164 nan 8.250 nan 0.000 0.443 46 A N 1.656 124.475 122.820 -0.003 0.000 2.131 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 46 A C 2.080 179.661 177.584 -0.004 0.000 1.158 46 A CA 1.186 53.221 52.037 -0.003 0.000 0.665 46 A CB -0.541 18.456 19.000 -0.004 0.000 0.795 46 A HN 0.417 nan 8.150 nan 0.000 0.460 47 L N -0.143 121.078 121.223 -0.003 0.000 1.982 47 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 47 L C 2.261 179.129 176.870 -0.003 0.000 1.078 47 L CA 2.597 57.435 54.840 -0.003 0.000 0.749 47 L CB -0.798 41.259 42.059 -0.002 0.000 0.894 47 L HN 0.500 nan 8.230 nan 0.000 0.436 48 E N -0.088 120.111 120.200 -0.002 0.000 2.136 48 E HA -0.345 4.005 4.350 -0.000 0.000 0.202 48 E C 1.938 178.537 176.600 -0.002 0.000 1.019 48 E CA 1.661 58.060 56.400 -0.002 0.000 0.819 48 E CB -0.270 29.429 29.700 -0.001 0.000 0.739 48 E HN 0.662 nan 8.360 nan 0.000 0.458 49 A N 0.901 123.720 122.820 -0.002 0.000 2.084 49 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 49 A C 2.183 179.765 177.584 -0.003 0.000 1.161 49 A CA 1.583 53.618 52.037 -0.002 0.000 0.653 49 A CB -0.406 18.592 19.000 -0.003 0.000 0.802 49 A HN 0.198 nan 8.150 nan 0.000 0.457 50 R N -1.097 119.401 120.500 -0.004 0.000 2.397 50 R HA 0.253 4.593 4.340 -0.000 0.000 0.241 50 R C 0.976 177.273 176.300 -0.005 0.000 0.914 50 R CA -0.101 55.996 56.100 -0.005 0.000 1.071 50 R CB 0.084 30.381 30.300 -0.005 0.000 1.116 50 R HN 0.391 nan 8.270 nan 0.000 0.524 51 I N 0.542 121.110 120.570 -0.004 0.000 2.405 51 I HA -0.052 4.118 4.170 -0.000 0.000 0.236 51 I C 1.939 178.054 176.117 -0.003 0.000 1.071 51 I CA 1.095 62.392 61.300 -0.004 0.000 1.398 51 I CB -0.828 37.170 38.000 -0.002 0.000 1.162 51 I HN 0.119 nan 8.210 nan 0.000 0.432 52 R N 1.296 121.794 120.500 -0.002 0.000 2.105 52 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 52 R C 1.962 178.261 176.300 -0.002 0.000 1.135 52 R CA 1.366 57.465 56.100 -0.002 0.000 0.967 52 R CB -0.533 29.767 30.300 -0.001 0.000 0.861 52 R HN 0.348 nan 8.270 nan 0.000 0.442 53 A N 0.644 123.463 122.820 -0.002 0.000 2.264 53 A HA -0.142 4.178 4.320 -0.000 0.000 0.207 53 A C 1.760 179.342 177.584 -0.004 0.000 1.196 53 A CA 0.866 52.901 52.037 -0.003 0.000 0.778 53 A CB -0.207 18.791 19.000 -0.003 0.000 0.779 53 A HN 0.414 nan 8.150 nan 0.000 0.483 54 Q N -2.353 117.444 119.800 -0.005 0.000 2.313 54 Q HA 0.296 4.636 4.340 -0.000 0.000 0.263 54 Q C 1.831 177.826 176.000 -0.007 0.000 0.820 54 Q CA 0.664 56.463 55.803 -0.007 0.000 0.974 54 Q CB 0.220 28.953 28.738 -0.009 0.000 1.156 54 Q HN 0.515 nan 8.270 nan 0.000 0.517 55 A N 1.341 124.158 122.820 -0.005 0.000 1.874 55 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 55 A C 1.889 179.473 177.584 0.001 0.000 1.189 55 A CA 1.313 53.348 52.037 -0.003 0.000 0.615 55 A CB -0.278 18.721 19.000 -0.002 0.000 0.830 55 A HN 0.208 nan 8.150 nan 0.000 0.443 56 K N -0.328 120.072 120.400 0.001 0.000 2.432 56 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 56 K C 1.938 178.540 176.600 0.003 0.000 1.038 56 K CA 0.688 56.976 56.287 0.003 0.000 0.986 56 K CB -0.068 32.433 32.500 0.001 0.000 0.782 56 K HN 0.399 nan 8.250 nan 0.000 0.485 57 R N 0.314 120.815 120.500 0.001 0.000 2.276 57 R HA 0.048 4.388 4.340 -0.000 0.000 0.196 57 R C 1.440 177.742 176.300 0.003 0.000 0.961 57 R CA 0.404 56.505 56.100 0.001 0.000 1.024 57 R CB 0.214 30.513 30.300 -0.002 0.000 0.940 57 R HN 0.304 nan 8.270 nan 0.000 0.480 58 L N -0.475 120.750 121.223 0.004 0.000 2.781 58 L HA 0.392 4.732 4.340 -0.000 0.000 0.245 58 L C 1.042 177.927 176.870 0.025 0.000 1.118 58 L CA 0.213 55.059 54.840 0.009 0.000 0.918 58 L CB 0.508 42.563 42.059 -0.008 0.000 1.246 58 L HN 0.079 nan 8.230 nan 0.000 0.526 59 A N -0.356 122.474 122.820 0.016 0.000 2.346 59 A HA 0.047 4.367 4.320 -0.000 0.000 0.242 59 A C 1.365 178.957 177.584 0.013 0.000 1.323 59 A CA 0.472 52.520 52.037 0.017 0.000 0.940 59 A CB -0.330 18.676 19.000 0.010 0.000 0.943 59 A HN 0.570 nan 8.150 nan 0.000 0.501 60 E N -1.496 118.714 120.200 0.017 0.000 2.555 60 E HA 0.075 4.425 4.350 -0.000 0.000 0.209 60 E C 1.317 177.928 176.600 0.019 0.000 0.847 60 E CA -0.220 56.188 56.400 0.012 0.000 1.438 60 E CB 0.304 30.009 29.700 0.009 0.000 1.420 60 E HN 0.307 nan 8.360 nan 0.000 0.755 61 R N 0.725 121.249 120.500 0.041 0.000 2.280 61 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 61 R C 0.978 177.359 176.300 0.135 0.000 0.935 61 R CA 0.453 56.599 56.100 0.076 0.000 1.033 61 R CB 0.193 30.542 30.300 0.081 0.000 0.964 61 R HN -0.062 nan 8.270 nan 0.000 0.489 62 K N -0.199 120.260 120.400 0.099 0.000 2.972 62 K HA 0.342 4.662 4.320 -0.000 0.000 0.209 62 K C 0.116 176.718 176.600 0.003 0.000 1.128 62 K CA 0.079 56.405 56.287 0.065 0.000 1.024 62 K CB 0.742 33.376 32.500 0.224 0.000 0.754 62 K HN 0.005 nan 8.250 nan 0.000 0.454 63 A N -0.282 122.531 122.820 -0.011 0.000 1.757 63 A HA 0.077 4.397 4.320 -0.000 0.000 0.205 63 A C 1.473 179.040 177.584 -0.029 0.000 1.791 63 A CA 0.014 52.041 52.037 -0.017 0.000 1.282 63 A CB 0.036 19.034 19.000 -0.004 0.000 1.297 63 A HN 0.259 nan 8.150 nan 0.000 0.422 64 E N 0.656 120.840 120.200 -0.028 0.000 2.166 64 E HA 0.270 4.620 4.350 -0.000 0.000 0.192 64 E C 1.730 178.293 176.600 -0.061 0.000 0.967 64 E CA 1.303 57.684 56.400 -0.033 0.000 0.840 64 E CB -0.169 29.520 29.700 -0.018 0.000 0.795 64 E HN 0.415 nan 8.360 nan 0.000 0.470 65 A N 0.641 123.411 122.820 -0.083 0.000 2.172 65 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 65 A C 1.246 178.709 177.584 -0.203 0.000 1.154 65 A CA 1.110 53.052 52.037 -0.158 0.000 0.701 65 A CB -0.191 18.704 19.000 -0.174 0.000 0.789 65 A HN 0.130 nan 8.150 nan 0.000 0.465 66 E N -1.091 119.024 120.200 -0.141 0.000 2.569 66 E HA 0.134 4.484 4.350 -0.000 0.000 0.205 66 E C 1.280 177.835 176.600 -0.076 0.000 1.006 66 E CA -0.070 56.255 56.400 -0.125 0.000 0.985 66 E CB 0.228 29.861 29.700 -0.113 0.000 1.060 66 E HN 0.649 nan 8.360 nan 0.000 0.460 67 R N 0.309 120.770 120.500 -0.065 0.000 2.195 67 R HA 0.199 4.539 4.340 -0.000 0.000 0.197 67 R C 2.150 178.430 176.300 -0.033 0.000 0.990 67 R CA 0.068 56.145 56.100 -0.038 0.000 1.048 67 R CB 0.199 30.482 30.300 -0.028 0.000 0.997 67 R HN 0.154 nan 8.270 nan 0.000 0.502 68 L N 1.565 122.756 121.223 -0.053 0.000 2.353 68 L HA -0.121 4.219 4.340 -0.000 0.000 0.220 68 L C 2.176 179.032 176.870 -0.023 0.000 1.133 68 L CA 1.416 56.234 54.840 -0.037 0.000 0.798 68 L CB -0.216 41.788 42.059 -0.090 0.000 0.922 68 L HN 0.091 nan 8.230 nan 0.000 0.445 69 K N 0.859 121.229 120.400 -0.050 0.000 1.965 69 K HA -0.197 4.123 4.320 -0.000 0.000 0.220 69 K C 0.709 177.309 176.600 0.001 0.000 1.046 69 K CA 1.884 58.154 56.287 -0.029 0.000 0.974 69 K CB -0.332 32.141 32.500 -0.045 0.000 0.738 69 K HN 0.414 nan 8.250 nan 0.000 0.444 70 E N 0.869 121.066 120.200 -0.005 0.000 3.057 70 E HA 0.013 4.363 4.350 -0.000 0.000 0.314 70 E C 0.314 176.920 176.600 0.011 0.000 1.433 70 E CA 0.037 56.440 56.400 0.004 0.000 1.546 70 E CB -0.081 29.618 29.700 -0.002 0.000 1.224 70 E HN 0.362 nan 8.360 nan 0.000 0.483 71 I N -1.101 119.484 120.570 0.025 0.000 2.267 71 I HA -0.086 4.084 4.170 -0.000 0.000 0.307 71 I C 0.147 176.301 176.117 0.062 0.000 0.726 71 I CA -0.273 61.049 61.300 0.037 0.000 2.739 71 I CB -0.021 38.000 38.000 0.035 0.000 1.686 71 I HN 0.103 nan 8.210 nan 0.000 0.487 72 L N 1.250 122.521 121.223 0.081 0.000 2.855 72 L HA 0.289 4.629 4.340 -0.000 0.000 0.245 72 L C 1.030 177.956 176.870 0.094 0.000 1.276 72 L CA 0.817 55.718 54.840 0.101 0.000 1.118 72 L CB -1.231 40.902 42.059 0.124 0.000 1.444 72 L HN 0.541 nan 8.230 nan 0.000 0.440 73 E N 0.014 120.257 120.200 0.073 0.000 2.378 73 E HA -0.028 4.322 4.350 -0.000 0.000 0.200 73 E C 1.297 177.924 176.600 0.045 0.000 0.882 73 E CA 0.578 57.016 56.400 0.064 0.000 1.061 73 E CB -0.408 29.326 29.700 0.056 0.000 1.049 73 E HN 0.622 nan 8.360 nan 0.000 0.494 74 N N 1.092 119.815 118.700 0.039 0.000 2.251 74 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 74 N C 1.564 177.095 175.510 0.035 0.000 1.019 74 N CA 0.411 53.480 53.050 0.031 0.000 0.862 74 N CB -0.184 38.318 38.487 0.024 0.000 0.992 74 N HN -0.033 nan 8.380 nan 0.000 0.429 75 L N 1.809 123.060 121.223 0.048 0.000 2.651 75 L HA -0.019 4.321 4.340 -0.000 0.000 0.236 75 L C 0.919 177.827 176.870 0.063 0.000 1.173 75 L CA 0.838 55.716 54.840 0.064 0.000 0.843 75 L CB -1.959 40.158 42.059 0.096 0.000 0.964 75 L HN 0.359 nan 8.230 nan 0.000 0.454 76 T N -0.882 113.698 114.554 0.043 0.000 0.632 76 T HA -0.332 4.018 4.350 -0.000 0.000 0.766 76 T C -0.020 174.686 174.700 0.011 0.000 0.991 76 T CA 0.522 62.637 62.100 0.025 0.000 4.029 76 T CB -0.075 68.803 68.868 0.016 0.000 2.278 76 T HN 0.300 nan 8.240 nan 0.000 0.397 77 L N 2.487 123.706 121.223 -0.007 0.000 2.319 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.280 77 L C 0.372 177.226 176.870 -0.026 0.000 1.099 77 L CA -0.305 54.518 54.840 -0.028 0.000 0.828 77 L CB 0.744 42.784 42.059 -0.031 0.000 1.150 77 L HN 0.794 nan 8.230 nan 0.000 0.442 78 T N 6.524 121.056 114.554 -0.036 0.000 3.332 78 T HA 0.404 4.754 4.350 -0.000 0.000 0.385 78 T C -0.091 174.589 174.700 -0.034 0.000 1.695 78 T CA -0.323 61.762 62.100 -0.026 0.000 1.397 78 T CB -0.089 68.773 68.868 -0.011 0.000 1.100 78 T HN 0.265 nan 8.240 nan 0.000 0.669 79 I N 5.559 126.109 120.570 -0.034 0.000 2.304 79 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 79 I C -1.990 174.111 176.117 -0.028 0.000 1.018 79 I CA -3.217 58.063 61.300 -0.033 0.000 1.260 79 I CB 1.485 39.465 38.000 -0.033 0.000 1.390 79 I HN 0.196 nan 8.210 nan 0.000 0.475 80 P HA 0.110 nan 4.420 nan 0.000 0.219 80 P C -0.112 177.182 177.300 -0.010 0.000 1.847 80 P CA -0.087 63.005 63.100 -0.015 0.000 1.059 80 P CB 0.639 32.333 31.700 -0.009 0.000 1.900 81 V N 2.323 122.228 119.914 -0.017 0.000 3.214 81 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 81 V C 0.107 176.201 176.094 -0.000 0.000 1.078 81 V CA -0.691 61.602 62.300 -0.010 0.000 1.077 81 V CB 0.900 32.707 31.823 -0.027 0.000 1.121 81 V HN 0.194 nan 8.190 nan 0.000 0.468 82 R N 2.663 123.179 120.500 0.027 0.000 2.287 82 R HA 0.719 5.059 4.340 -0.000 0.000 0.316 82 R C -0.319 176.017 176.300 0.060 0.000 1.050 82 R CA 0.176 56.328 56.100 0.086 0.000 0.983 82 R CB 1.121 31.504 30.300 0.138 0.000 1.140 82 R HN 1.063 nan 8.270 nan 0.000 0.528 83 A N 0.988 123.718 122.820 -0.150 0.000 2.470 83 A HA 0.940 5.260 4.320 -0.000 0.000 0.271 83 A C -0.589 176.403 177.584 -0.985 0.000 1.269 83 A CA -0.901 50.718 52.037 -0.697 0.000 0.828 83 A CB 1.995 20.751 19.000 -0.407 0.000 1.374 83 A HN 0.592 nan 8.150 nan 0.000 0.454 84 G N -0.624 107.496 108.800 -1.133 0.000 2.718 84 G HA2 0.507 4.467 3.960 -0.000 0.000 0.302 84 G HA3 0.507 4.467 3.960 -0.000 0.000 0.302 84 G C -0.297 174.500 174.900 -0.172 0.000 2.393 84 G CA 0.847 45.687 45.100 -0.434 0.000 0.854 84 G HN 1.083 nan 8.290 nan 0.000 0.388 85 E N 0.111 120.242 120.200 -0.115 0.000 3.691 85 E HA -0.214 4.136 4.350 -0.000 0.000 0.224 85 E C 0.541 177.103 176.600 -0.064 0.000 1.146 85 E CA 1.974 58.341 56.400 -0.054 0.000 2.127 85 E CB -1.251 28.450 29.700 0.003 0.000 1.758 85 E HN 0.979 nan 8.360 nan 0.000 0.399 86 T N 0.874 115.404 114.554 -0.040 0.000 3.585 86 T HA 0.539 4.889 4.350 -0.000 0.000 0.252 86 T C -1.072 173.620 174.700 -0.013 0.000 1.382 86 T CA 0.738 62.824 62.100 -0.024 0.000 1.584 86 T CB -0.519 68.349 68.868 -0.001 0.000 0.892 86 T HN 0.365 nan 8.240 nan 0.000 0.671 87 K N 3.365 123.734 120.400 -0.051 0.000 1.997 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.550 87 K C -0.567 175.962 176.600 -0.118 0.000 1.698 87 K CA -0.452 55.818 56.287 -0.030 0.000 1.174 87 K CB -0.210 32.308 32.500 0.030 0.000 1.762 87 K HN 0.421 nan 8.250 nan 0.000 0.421 88 I N 3.576 124.061 120.570 -0.141 0.000 3.110 88 I HA -0.188 3.982 4.170 -0.000 0.000 0.305 88 I C 0.308 176.368 176.117 -0.094 0.000 1.232 88 I CA 0.609 61.775 61.300 -0.222 0.000 1.431 88 I CB 0.091 38.037 38.000 -0.090 0.000 1.320 88 I HN 0.413 nan 8.210 nan 0.000 0.583 89 Y N 3.306 123.610 120.300 0.006 0.000 2.812 89 Y HA 0.438 4.988 4.550 -0.000 0.000 0.354 89 Y C 1.051 176.953 175.900 0.004 0.000 1.276 89 Y CA -0.962 57.141 58.100 0.004 0.000 1.639 89 Y CB 0.023 38.484 38.460 0.001 0.000 1.741 89 Y HN 0.720 nan 8.280 nan 0.000 0.479 90 G N -0.781 108.096 108.800 0.127 0.000 3.771 90 G HA2 0.056 4.016 3.960 -0.000 0.000 0.221 90 G HA3 0.056 4.016 3.960 -0.000 0.000 0.221 90 G C 0.492 175.419 174.900 0.045 0.000 0.897 90 G CA 0.301 45.446 45.100 0.074 0.000 1.034 90 G HN 0.725 nan 8.290 nan 0.000 0.720 91 S N -1.647 114.080 115.700 0.045 0.000 4.110 91 S HA -0.152 4.318 4.470 -0.000 0.000 0.573 91 S C 0.324 174.941 174.600 0.028 0.000 1.936 91 S CA 1.626 59.846 58.200 0.033 0.000 4.227 91 S CB -0.949 62.267 63.200 0.027 0.000 0.327 91 S HN 2.041 nan 8.310 nan 0.000 0.532 92 V N 1.248 121.174 119.914 0.021 0.000 2.688 92 V HA 0.521 4.641 4.120 -0.000 0.000 0.240 92 V C -0.354 175.742 176.094 0.003 0.000 1.873 92 V CA 0.583 62.893 62.300 0.016 0.000 0.778 92 V CB 0.959 32.802 31.823 0.033 0.000 1.301 92 V HN 2.123 nan 8.190 nan 0.000 0.518 93 T N 2.197 116.748 114.554 -0.005 0.000 2.661 93 T HA 0.734 5.084 4.350 -0.000 0.000 0.305 93 T C 1.076 175.764 174.700 -0.020 0.000 1.441 93 T CA 0.291 62.383 62.100 -0.014 0.000 0.999 93 T CB 1.591 70.452 68.868 -0.011 0.000 1.650 93 T HN 1.737 nan 8.240 nan 0.000 0.489 94 A N 0.546 123.351 122.820 -0.026 0.000 2.032 94 A HA -0.068 4.252 4.320 -0.000 0.000 0.221 94 A C 2.084 179.655 177.584 -0.022 0.000 1.165 94 A CA 1.955 53.974 52.037 -0.031 0.000 0.645 94 A CB -1.060 17.922 19.000 -0.029 0.000 0.807 94 A HN 0.808 nan 8.150 nan 0.000 0.453 95 K N -0.914 119.478 120.400 -0.014 0.000 2.211 95 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 95 K C 0.926 177.522 176.600 -0.007 0.000 1.050 95 K CA 1.373 57.655 56.287 -0.008 0.000 0.945 95 K CB -0.051 32.447 32.500 -0.003 0.000 0.732 95 K HN 0.550 nan 8.250 nan 0.000 0.451 96 D N -0.011 120.384 120.400 -0.008 0.000 2.995 96 D HA 0.106 4.746 4.640 -0.000 0.000 0.289 96 D C 2.050 178.341 176.300 -0.015 0.000 1.116 96 D CA 0.220 54.217 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 -0.035 nan 8.370 nan 0.000 0.458 97 I N 2.110 122.669 120.570 -0.018 0.000 2.036 97 I HA -0.254 3.916 4.170 -0.000 0.000 0.231 97 I C 2.735 178.825 176.117 -0.044 0.000 1.044 97 I CA 1.260 62.542 61.300 -0.030 0.000 1.315 97 I CB -0.565 37.415 38.000 -0.032 0.000 1.051 97 I HN -0.090 nan 8.210 nan 0.000 0.391 98 A N 0.271 123.060 122.820 -0.052 0.000 1.927 98 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 98 A C 2.234 179.793 177.584 -0.041 0.000 1.185 98 A CA 2.253 54.255 52.037 -0.058 0.000 0.639 98 A CB -0.932 18.034 19.000 -0.056 0.000 0.820 98 A HN 0.627 nan 8.150 nan 0.000 0.451 99 E N -0.188 119.994 120.200 -0.030 0.000 1.983 99 E HA -0.214 4.136 4.350 -0.000 0.000 0.208 99 E C 2.235 178.819 176.600 -0.026 0.000 1.006 99 E CA 1.373 57.760 56.400 -0.021 0.000 0.872 99 E CB -0.456 29.235 29.700 -0.014 0.000 0.806 99 E HN 0.459 nan 8.360 nan 0.000 0.510 100 A N 0.864 123.669 122.820 -0.025 0.000 1.971 100 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 100 A C 2.259 179.814 177.584 -0.049 0.000 1.182 100 A CA 1.933 53.952 52.037 -0.030 0.000 0.649 100 A CB -0.940 18.044 19.000 -0.027 0.000 0.818 100 A HN 0.440 nan 8.150 nan 0.000 0.458 101 L N 0.185 121.374 121.223 -0.056 0.000 2.085 101 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 101 L C 2.825 179.643 176.870 -0.088 0.000 1.080 101 L CA 2.426 57.219 54.840 -0.079 0.000 0.776 101 L CB -0.910 41.104 42.059 -0.075 0.000 0.891 101 L HN 0.436 nan 8.230 nan 0.000 0.437 102 S N -0.985 114.681 115.700 -0.056 0.000 2.359 102 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 102 S C 1.939 176.510 174.600 -0.050 0.000 1.035 102 S CA 1.472 59.648 58.200 -0.041 0.000 1.018 102 S CB -0.358 62.831 63.200 -0.019 0.000 0.876 102 S HN 0.449 nan 8.310 nan 0.000 0.448 103 R N 1.183 121.655 120.500 -0.045 0.000 2.105 103 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 103 R C 2.551 178.816 176.300 -0.058 0.000 1.135 103 R CA 1.387 57.465 56.100 -0.036 0.000 0.967 103 R CB -0.467 29.818 30.300 -0.025 0.000 0.861 103 R HN 0.508 nan 8.270 nan 0.000 0.442 104 Q N 0.712 120.436 119.800 -0.125 0.000 2.165 104 Q HA -0.278 4.062 4.340 -0.000 0.000 0.215 104 Q C -0.067 175.839 176.000 -0.156 0.000 1.010 104 Q CA 2.456 58.137 55.803 -0.202 0.000 0.896 104 Q CB -0.036 28.477 28.738 -0.375 0.000 0.956 104 Q HN 0.788 nan 8.270 nan 0.000 0.413 105 H N -5.681 113.392 119.070 0.006 0.000 4.748 105 H HA 0.302 4.858 4.556 0.000 0.000 0.376 105 H C -0.124 175.209 175.328 0.009 0.000 1.157 105 H CA 0.045 56.097 56.048 0.007 0.000 1.296 105 H CB -0.647 29.118 29.762 0.006 0.000 3.779 105 H HN 0.394 nan 8.280 nan 0.000 0.591 106 G N 0.352 109.194 108.800 0.070 0.000 2.756 106 G HA2 0.036 3.996 3.960 -0.000 0.000 0.272 106 G HA3 0.036 3.996 3.960 -0.000 0.000 0.272 106 G C -0.593 174.343 174.900 0.060 0.000 1.128 106 G CA -0.281 44.864 45.100 0.075 0.000 1.145 106 G HN 0.807 nan 8.290 nan 0.000 0.545 107 V N 0.951 120.852 119.914 -0.023 0.000 2.326 107 V HA 0.574 4.694 4.120 -0.000 0.000 0.281 107 V C 0.844 176.938 176.094 -0.000 0.000 1.015 107 V CA -0.526 61.764 62.300 -0.018 0.000 0.823 107 V CB 1.371 33.133 31.823 -0.102 0.000 1.009 107 V HN 0.505 nan 8.190 nan 0.000 0.436 108 T N 6.698 121.274 114.554 0.036 0.000 2.884 108 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 108 T C -0.082 174.645 174.700 0.045 0.000 0.998 108 T CA 0.409 62.533 62.100 0.041 0.000 1.124 108 T CB 0.674 69.577 68.868 0.060 0.000 0.931 108 T HN 0.469 nan 8.240 nan 0.000 0.531 109 I N 1.117 121.698 120.570 0.019 0.000 3.550 109 I HA 0.545 4.715 4.170 -0.000 0.000 0.307 109 I C -0.505 175.617 176.117 0.007 0.000 1.178 109 I CA -0.940 60.352 61.300 -0.014 0.000 1.001 109 I CB 1.409 39.362 38.000 -0.079 0.000 1.360 109 I HN 0.513 nan 8.210 nan 0.000 0.477 110 D N 0.791 121.179 120.400 -0.020 0.000 2.614 110 D HA 0.372 5.012 4.640 -0.000 0.000 0.264 110 D C -2.230 174.059 176.300 -0.018 0.000 1.092 110 D CA -1.159 52.842 54.000 0.002 0.000 1.071 110 D CB 1.585 42.402 40.800 0.028 0.000 1.443 110 D HN 0.226 nan 8.370 nan 0.000 0.528 111 P HA 0.040 nan 4.420 nan 0.000 0.222 111 P C 0.357 177.647 177.300 -0.016 0.000 1.157 111 P CA 1.078 64.172 63.100 -0.010 0.000 0.816 111 P CB 0.628 32.327 31.700 -0.002 0.000 0.813 112 K N -1.875 118.519 120.400 -0.010 0.000 2.588 112 K HA 0.202 4.522 4.320 -0.000 0.000 0.216 112 K C 0.932 177.529 176.600 -0.004 0.000 1.382 112 K CA -0.005 56.276 56.287 -0.011 0.000 1.008 112 K CB 0.267 32.766 32.500 -0.002 0.000 1.138 112 K HN -0.121 nan 8.250 nan 0.000 0.619 113 R N 1.724 122.229 120.500 0.008 0.000 4.886 113 R HA 0.212 4.552 4.340 -0.000 0.000 0.181 113 R C 0.077 176.388 176.300 0.018 0.000 1.989 113 R CA 0.382 56.510 56.100 0.046 0.000 1.623 113 R CB -0.477 29.879 30.300 0.094 0.000 1.383 113 R HN 0.225 nan 8.270 nan 0.000 0.847 114 L N -1.922 119.280 121.223 -0.035 0.000 2.455 114 L HA 0.308 4.648 4.340 -0.000 0.000 0.138 114 L C 0.552 177.404 176.870 -0.030 0.000 1.398 114 L CA 0.153 54.923 54.840 -0.117 0.000 0.998 114 L CB 0.088 41.989 42.059 -0.264 0.000 1.985 114 L HN 0.192 nan 8.230 nan 0.000 0.493 115 A N 0.251 123.045 122.820 -0.043 0.000 2.556 115 A HA 0.309 4.629 4.320 -0.000 0.000 0.208 115 A C -0.421 177.144 177.584 -0.031 0.000 1.156 115 A CA -0.380 51.645 52.037 -0.021 0.000 1.290 115 A CB -0.242 18.748 19.000 -0.016 0.000 1.169 115 A HN 0.132 nan 8.150 nan 0.000 0.468 116 L N 0.805 122.007 121.223 -0.035 0.000 2.484 116 L HA 0.279 4.619 4.340 -0.000 0.000 0.297 116 L C 0.554 177.404 176.870 -0.033 0.000 1.292 116 L CA 1.774 56.593 54.840 -0.035 0.000 0.827 116 L CB 0.132 42.173 42.059 -0.029 0.000 1.077 116 L HN 0.603 nan 8.230 nan 0.000 0.560 117 E N -0.138 120.040 120.200 -0.036 0.000 2.185 117 E HA 0.145 4.495 4.350 -0.000 0.000 0.249 117 E C -1.363 175.213 176.600 -0.040 0.000 1.408 117 E CA -1.083 55.292 56.400 -0.041 0.000 0.937 117 E CB 0.575 30.239 29.700 -0.059 0.000 1.581 117 E HN 0.545 nan 8.360 nan 0.000 0.498 118 K N 1.666 122.038 120.400 -0.046 0.000 2.323 118 K HA 0.059 4.379 4.320 -0.000 0.000 0.259 118 K C -2.147 174.431 176.600 -0.036 0.000 0.993 118 K CA -0.468 55.795 56.287 -0.039 0.000 0.866 118 K CB 0.020 32.492 32.500 -0.047 0.000 0.997 118 K HN 0.174 nan 8.250 nan 0.000 0.524 119 P HA 0.058 nan 4.420 nan 0.000 0.295 119 P C 0.676 177.976 177.300 0.000 0.000 1.354 119 P CA -0.221 62.874 63.100 -0.008 0.000 0.814 119 P CB 0.830 32.531 31.700 0.001 0.000 0.935 120 I N 3.491 124.068 120.570 0.012 0.000 3.642 120 I HA -0.409 3.761 4.170 -0.000 0.000 0.171 120 I C 1.129 177.284 176.117 0.064 0.000 0.746 120 I CA 1.963 63.300 61.300 0.061 0.000 1.031 120 I CB -0.981 37.094 38.000 0.125 0.000 0.825 120 I HN 0.466 nan 8.210 nan 0.000 0.296 121 K N 1.083 121.513 120.400 0.050 0.000 3.491 121 K HA -0.215 4.105 4.320 -0.000 0.000 0.271 121 K C -0.401 176.231 176.600 0.053 0.000 0.852 121 K CA 1.249 57.562 56.287 0.043 0.000 0.651 121 K CB -0.983 31.535 32.500 0.030 0.000 1.568 121 K HN 0.559 nan 8.250 nan 0.000 0.452 122 E N 0.163 120.411 120.200 0.079 0.000 2.879 122 E HA 0.044 4.394 4.350 -0.000 0.000 0.345 122 E C -1.310 175.342 176.600 0.088 0.000 0.955 122 E CA -0.417 56.041 56.400 0.097 0.000 0.801 122 E CB 0.585 30.375 29.700 0.150 0.000 1.324 122 E HN 0.222 nan 8.360 nan 0.000 0.417 123 L N 3.719 124.931 121.223 -0.018 0.000 2.462 123 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 123 L C 0.646 177.422 176.870 -0.156 0.000 1.166 123 L CA 1.183 55.962 54.840 -0.101 0.000 0.880 123 L CB 0.280 42.265 42.059 -0.122 0.000 1.142 123 L HN 0.792 nan 8.230 nan 0.000 0.473 124 G N 4.421 113.035 108.800 -0.310 0.000 2.360 124 G HA2 0.138 4.098 3.960 -0.000 0.000 0.276 124 G HA3 0.138 4.098 3.960 -0.000 0.000 0.276 124 G C -1.770 172.747 174.900 -0.638 0.000 1.256 124 G CA -0.631 44.202 45.100 -0.446 0.000 0.890 124 G HN 0.347 nan 8.290 nan 0.000 0.486 125 E N 0.316 120.106 120.200 -0.683 0.000 2.191 125 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 125 E C -1.482 174.852 176.600 -0.444 0.000 0.881 125 E CA -0.263 55.845 56.400 -0.488 0.000 0.757 125 E CB 1.637 31.209 29.700 -0.213 0.000 1.147 125 E HN 0.477 nan 8.360 nan 0.000 0.414 126 Y N 0.348 120.634 120.300 -0.023 0.000 2.570 126 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 126 Y C 0.037 175.924 175.900 -0.021 0.000 1.014 126 Y CA -1.284 56.803 58.100 -0.021 0.000 1.063 126 Y CB 2.198 40.644 38.460 -0.023 0.000 1.272 126 Y HN 0.084 nan 8.280 nan 0.000 0.477 127 V N 3.513 123.524 119.914 0.161 0.000 2.932 127 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 127 V C -1.343 174.778 176.094 0.044 0.000 1.147 127 V CA -0.790 61.554 62.300 0.074 0.000 0.951 127 V CB 2.348 34.201 31.823 0.049 0.000 1.031 127 V HN 0.442 nan 8.190 nan 0.000 0.426 128 L N 2.206 123.441 121.223 0.020 0.000 2.472 128 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 128 L C -0.005 176.863 176.870 -0.003 0.000 0.963 128 L CA -0.086 54.755 54.840 0.002 0.000 0.829 128 L CB 2.377 44.427 42.059 -0.015 0.000 1.348 128 L HN 0.676 nan 8.230 nan 0.000 0.408 129 T N 0.770 115.331 114.554 0.013 0.000 2.927 129 T HA 0.467 4.817 4.350 -0.000 0.000 0.281 129 T C -0.192 174.546 174.700 0.064 0.000 0.998 129 T CA -0.096 62.028 62.100 0.040 0.000 1.019 129 T CB 1.173 70.073 68.868 0.052 0.000 1.061 129 T HN 0.248 nan 8.240 nan 0.000 0.518 130 Y N 2.012 122.309 120.300 -0.005 0.000 2.223 130 Y HA 0.419 4.969 4.550 -0.000 0.000 0.352 130 Y C 0.683 176.579 175.900 -0.007 0.000 1.293 130 Y CA -0.325 57.771 58.100 -0.007 0.000 1.601 130 Y CB 0.470 38.920 38.460 -0.016 0.000 1.407 130 Y HN 0.594 nan 8.280 nan 0.000 0.639 131 K N 0.968 121.632 120.400 0.439 0.000 2.598 131 K HA 0.555 4.875 4.320 -0.000 0.000 0.271 131 K C -3.355 173.335 176.600 0.149 0.000 0.947 131 K CA -1.528 54.873 56.287 0.190 0.000 0.854 131 K CB 2.633 35.225 32.500 0.153 0.000 1.401 131 K HN 0.313 nan 8.250 nan 0.000 0.415 132 P HA 0.285 nan 4.420 nan 0.000 0.350 132 P C -1.272 176.038 177.300 0.017 0.000 1.140 132 P CA -0.343 62.849 63.100 0.153 0.000 0.792 132 P CB 0.485 32.324 31.700 0.231 0.000 1.412 133 H N -0.836 118.230 119.070 -0.006 0.000 2.252 133 H HA -0.073 4.483 4.556 0.000 0.000 0.309 133 H C -2.111 173.202 175.328 -0.025 0.000 0.889 133 H CA 0.464 56.504 56.048 -0.014 0.000 1.021 133 H CB -2.191 27.563 29.762 -0.014 0.000 1.597 133 H HN 0.262 nan 8.280 nan 0.000 0.317 134 P HA 0.055 nan 4.420 nan 0.000 0.268 134 P C 0.250 177.519 177.300 -0.053 0.000 1.248 134 P CA 1.121 64.198 63.100 -0.038 0.000 0.851 134 P CB 0.938 32.624 31.700 -0.024 0.000 1.238 135 E N -1.283 118.843 120.200 -0.124 0.000 8.611 135 E HA -0.099 4.251 4.350 -0.000 0.000 0.530 135 E C -1.487 175.086 176.600 -0.045 0.000 1.374 135 E CA -0.256 56.089 56.400 -0.093 0.000 2.535 135 E CB -1.600 28.099 29.700 -0.002 0.000 0.980 135 E HN -0.033 nan 8.360 nan 0.000 0.262 136 V N -1.752 118.166 119.914 0.006 0.000 2.656 136 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 136 V C -2.613 173.543 176.094 0.104 0.000 1.051 136 V CA -1.265 61.061 62.300 0.042 0.000 0.893 136 V CB 1.889 33.727 31.823 0.025 0.000 0.999 136 V HN 0.739 nan 8.190 nan 0.000 0.426 137 P HA 0.596 nan 4.420 nan 0.000 0.276 137 P C -0.767 176.568 177.300 0.058 0.000 1.244 137 P CA -0.365 62.771 63.100 0.059 0.000 0.801 137 P CB 2.155 33.878 31.700 0.038 0.000 1.006 138 I N 0.015 120.609 120.570 0.039 0.000 2.800 138 I HA 0.103 4.273 4.170 -0.000 0.000 0.294 138 I C -0.346 175.778 176.117 0.011 0.000 1.538 138 I CA -0.590 60.725 61.300 0.024 0.000 1.010 138 I CB 2.473 40.483 38.000 0.017 0.000 1.381 138 I HN 0.337 nan 8.210 nan 0.000 0.462 139 Q N 3.941 123.746 119.800 0.008 0.000 2.915 139 Q HA 0.774 5.114 4.340 -0.000 0.000 0.186 139 Q C -1.230 174.771 176.000 0.003 0.000 1.106 139 Q CA -0.494 55.315 55.803 0.010 0.000 0.700 139 Q CB 1.428 30.171 28.738 0.008 0.000 4.029 139 Q HN 0.539 nan 8.270 nan 0.000 0.362 140 L N -1.443 119.781 121.223 0.002 0.000 2.653 140 L HA 0.538 4.878 4.340 -0.000 0.000 0.257 140 L C -2.020 174.832 176.870 -0.030 0.000 0.969 140 L CA -0.829 54.008 54.840 -0.005 0.000 0.869 140 L CB 1.822 43.899 42.059 0.030 0.000 1.439 140 L HN 0.251 nan 8.230 nan 0.000 0.414 141 K N 3.840 124.218 120.400 -0.037 0.000 2.592 141 K HA 0.335 4.655 4.320 -0.000 0.000 0.212 141 K C -0.868 175.693 176.600 -0.065 0.000 1.013 141 K CA -0.433 55.821 56.287 -0.054 0.000 1.034 141 K CB 1.619 34.094 32.500 -0.042 0.000 1.292 141 K HN 0.445 nan 8.250 nan 0.000 0.521 142 V N 2.801 122.654 119.914 -0.101 0.000 1.956 142 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 142 V C 0.674 176.703 176.094 -0.109 0.000 1.615 142 V CA 0.215 62.448 62.300 -0.112 0.000 1.558 142 V CB -1.105 30.610 31.823 -0.180 0.000 1.529 142 V HN 0.547 nan 8.190 nan 0.000 0.505 143 S N 1.948 117.600 115.700 -0.080 0.000 2.658 143 S HA 0.425 4.895 4.470 -0.000 0.000 0.249 143 S C 0.113 174.659 174.600 -0.090 0.000 1.363 143 S CA -0.257 57.900 58.200 -0.071 0.000 0.964 143 S CB 1.057 64.229 63.200 -0.045 0.000 0.973 143 S HN 0.396 nan 8.310 nan 0.000 0.588 144 V N 0.105 119.977 119.914 -0.071 0.000 3.147 144 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 144 V C -0.210 175.870 176.094 -0.023 0.000 1.209 144 V CA -0.948 61.303 62.300 -0.083 0.000 1.023 144 V CB 1.873 33.643 31.823 -0.088 0.000 1.059 144 V HN 0.790 nan 8.190 nan 0.000 0.435 145 V N 0.000 119.926 119.914 0.020 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.337 62.300 0.062 0.000 1.235 145 V CB 0.000 31.895 31.823 0.120 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556