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 1rxq_1_C DATA FIRST_RESID 5 DATA SEQUENCE NLSYPIGEYK PRESISKEQK DKWIQVLEEV PAKLKQAVEV XTDSQLDTPY DATA SEQUENCE RDGGWTVRQV VHHLADSHXN SYIRFKLSLT EETPAIRPYD EKAWSELKDS DATA SEQUENCE KTADPSGSLA LLQELHGRWT ALLRTLTDQQ FKRGFYHPDT KEIITLENAL DATA SEQUENCE GLYVWHSHHH IAHITELSRR XGWS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.609 175.510 0.165 0.000 1.280 5 N CA 0.000 53.139 53.050 0.149 0.000 0.885 5 N CB 0.000 38.572 38.487 0.141 0.000 1.341 6 L N 0.960 122.268 121.223 0.141 0.000 2.072 6 L HA 0.146 4.483 4.340 -0.005 0.000 0.205 6 L C 2.411 179.404 176.870 0.204 0.000 1.079 6 L CA 1.883 56.806 54.840 0.138 0.000 0.752 6 L CB -0.790 41.311 42.059 0.069 0.000 0.906 6 L HN 0.709 nan 8.230 nan 0.000 0.436 7 S N -2.031 113.792 115.700 0.206 0.000 2.406 7 S HA -0.018 4.449 4.470 -0.005 0.000 0.228 7 S C -0.104 174.534 174.600 0.063 0.000 1.020 7 S CA 0.631 58.931 58.200 0.168 0.000 0.965 7 S CB -0.109 63.211 63.200 0.200 0.000 0.798 7 S HN 0.355 nan 8.310 nan 0.000 0.488 8 Y N 0.571 121.079 120.300 0.346 0.000 2.535 8 Y HA 0.320 4.867 4.550 -0.005 0.000 0.351 8 Y C -2.116 173.931 175.900 0.244 0.000 1.050 8 Y CA -2.162 56.157 58.100 0.365 0.000 1.168 8 Y CB 1.076 39.703 38.460 0.278 0.000 1.116 8 Y HN 0.094 nan 8.280 nan 0.000 0.654 9 P HA -0.117 nan 4.420 nan 0.000 0.222 9 P C 0.775 178.165 177.300 0.151 0.000 1.147 9 P CA 1.481 64.666 63.100 0.141 0.000 0.790 9 P CB 0.380 32.099 31.700 0.032 0.000 0.780 10 I N -5.845 114.856 120.570 0.218 0.000 3.707 10 I HA 0.568 4.735 4.170 -0.005 0.000 0.330 10 I C 0.598 176.923 176.117 0.345 0.000 1.572 10 I CA -0.467 60.973 61.300 0.232 0.000 1.104 10 I CB 0.209 38.317 38.000 0.181 0.000 1.240 10 I HN -0.037 nan 8.210 nan 0.000 0.475 11 G N 1.693 110.711 108.800 0.364 0.000 2.645 11 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.239 11 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.239 11 G C -0.620 174.527 174.900 0.412 0.000 1.331 11 G CA -0.136 45.142 45.100 0.297 0.000 0.890 11 G HN 0.579 nan 8.290 nan 0.000 0.572 12 E N -1.250 118.966 120.200 0.027 0.000 2.235 12 E HA 0.476 4.823 4.350 -0.005 0.000 0.265 12 E C -0.842 175.388 176.600 -0.617 0.000 0.940 12 E CA -0.840 55.336 56.400 -0.373 0.000 0.819 12 E CB 1.798 31.241 29.700 -0.428 0.000 1.206 12 E HN 0.520 nan 8.360 nan 0.000 0.409 13 Y N 2.084 121.588 120.300 -1.326 0.000 2.544 13 Y HA 0.029 4.577 4.550 -0.005 0.000 0.330 13 Y C -0.457 175.187 175.900 -0.426 0.000 1.136 13 Y CA 0.250 57.872 58.100 -0.797 0.000 1.417 13 Y CB 0.360 38.350 38.460 -0.784 0.000 1.229 13 Y HN 0.188 nan 8.280 nan 0.000 0.532 14 K N 9.024 128.851 120.400 -0.955 0.000 2.334 14 K HA 0.325 4.642 4.320 -0.005 0.000 0.265 14 K C -2.622 173.403 176.600 -0.959 0.000 1.039 14 K CA -1.872 53.984 56.287 -0.719 0.000 0.920 14 K CB 1.012 33.275 32.500 -0.394 0.000 1.160 14 K HN 0.442 nan 8.250 nan 0.000 0.451 15 P HA 0.094 nan 4.420 nan 0.000 0.269 15 P C -0.811 176.389 177.300 -0.165 0.000 1.215 15 P CA -0.313 62.611 63.100 -0.295 0.000 0.780 15 P CB 0.622 32.283 31.700 -0.065 0.000 0.898 16 R N 0.974 121.458 120.500 -0.027 0.000 2.854 16 R HA 0.373 4.710 4.340 -0.005 0.000 0.271 16 R C 0.961 177.271 176.300 0.017 0.000 0.996 16 R CA -0.637 55.459 56.100 -0.007 0.000 0.961 16 R CB 0.212 30.528 30.300 0.028 0.000 1.182 16 R HN 0.244 nan 8.270 nan 0.000 0.479 17 E N 0.177 120.377 120.200 -0.001 0.000 2.107 17 E HA -0.033 4.314 4.350 -0.005 0.000 0.191 17 E C -0.008 176.602 176.600 0.016 0.000 0.982 17 E CA 1.182 57.584 56.400 0.003 0.000 0.809 17 E CB 0.157 29.852 29.700 -0.009 0.000 0.756 17 E HN 0.611 nan 8.360 nan 0.000 0.459 18 S N -0.723 114.985 115.700 0.014 0.000 2.588 18 S HA 0.704 5.171 4.470 -0.005 0.000 0.275 18 S C -0.708 173.896 174.600 0.006 0.000 1.130 18 S CA -1.031 57.177 58.200 0.013 0.000 0.855 18 S CB 1.513 64.712 63.200 -0.001 0.000 1.116 18 S HN 0.039 nan 8.310 nan 0.000 0.472 19 I N 2.166 122.730 120.570 -0.010 0.000 2.534 19 I HA 0.359 4.526 4.170 -0.005 0.000 0.288 19 I C 0.201 176.254 176.117 -0.107 0.000 1.077 19 I CA -0.543 60.724 61.300 -0.055 0.000 1.051 19 I CB 2.547 40.552 38.000 0.009 0.000 1.234 19 I HN 0.921 nan 8.210 nan 0.000 0.425 20 S N 4.318 119.932 115.700 -0.143 0.000 2.584 20 S HA 0.146 4.613 4.470 -0.005 0.000 0.270 20 S C 1.070 175.573 174.600 -0.162 0.000 1.346 20 S CA -0.408 57.712 58.200 -0.132 0.000 1.018 20 S CB 1.482 64.603 63.200 -0.131 0.000 0.899 20 S HN 0.694 nan 8.310 nan 0.000 0.542 21 K N 1.146 121.475 120.400 -0.119 0.000 2.074 21 K HA -0.194 4.123 4.320 -0.005 0.000 0.209 21 K C 2.077 178.598 176.600 -0.132 0.000 1.048 21 K CA 2.237 58.456 56.287 -0.113 0.000 0.926 21 K CB -0.630 31.833 32.500 -0.063 0.000 0.713 21 K HN 0.857 nan 8.250 nan 0.000 0.444 22 E N -0.400 119.723 120.200 -0.129 0.000 2.077 22 E HA -0.286 4.061 4.350 -0.005 0.000 0.193 22 E C 2.005 178.478 176.600 -0.211 0.000 0.989 22 E CA 1.427 57.746 56.400 -0.135 0.000 0.800 22 E CB -0.081 29.549 29.700 -0.116 0.000 0.746 22 E HN 0.365 nan 8.360 nan 0.000 0.452 23 Q N 0.978 120.594 119.800 -0.307 0.000 2.079 23 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 23 Q C 1.857 177.503 176.000 -0.589 0.000 0.974 23 Q CA 1.712 57.181 55.803 -0.556 0.000 0.840 23 Q CB 0.048 28.366 28.738 -0.699 0.000 0.898 23 Q HN 0.115 nan 8.270 nan 0.000 0.430 24 K N 0.034 120.213 120.400 -0.368 0.000 2.032 24 K HA -0.160 4.157 4.320 -0.005 0.000 0.209 24 K C 1.676 178.227 176.600 -0.081 0.000 1.048 24 K CA 1.494 57.657 56.287 -0.208 0.000 0.927 24 K CB -0.108 32.190 32.500 -0.336 0.000 0.712 24 K HN 0.306 nan 8.250 nan 0.000 0.441 25 D N 0.580 120.924 120.400 -0.093 0.000 2.144 25 D HA -0.149 4.488 4.640 -0.005 0.000 0.199 25 D C 1.797 178.094 176.300 -0.004 0.000 0.984 25 D CA 1.138 55.123 54.000 -0.024 0.000 0.834 25 D CB -0.035 40.748 40.800 -0.028 0.000 0.955 25 D HN 0.012 nan 8.370 nan 0.000 0.465 26 K N -0.043 120.319 120.400 -0.063 0.000 2.057 26 K HA -0.130 4.187 4.320 -0.005 0.000 0.207 26 K C 1.889 178.560 176.600 0.118 0.000 1.049 26 K CA 0.916 57.188 56.287 -0.024 0.000 0.931 26 K CB -0.304 32.127 32.500 -0.115 0.000 0.714 26 K HN 0.112 nan 8.250 nan 0.000 0.440 27 W N 0.772 122.072 121.300 -0.001 0.000 2.402 27 W HA 0.005 4.662 4.660 -0.005 0.000 0.286 27 W C 1.824 178.331 176.519 -0.021 0.000 1.221 27 W CA 0.548 57.895 57.345 0.004 0.000 1.257 27 W CB -0.640 28.822 29.460 0.004 0.000 1.120 27 W HN 0.088 nan 8.180 nan 0.000 0.551 28 I N -0.081 120.607 120.570 0.197 0.000 2.226 28 I HA -0.337 3.830 4.170 -0.005 0.000 0.245 28 I C 2.555 178.716 176.117 0.073 0.000 1.100 28 I CA 1.550 62.902 61.300 0.086 0.000 1.374 28 I CB -0.620 37.435 38.000 0.091 0.000 1.057 28 I HN -0.084 nan 8.210 nan 0.000 0.413 29 Q N 0.902 120.756 119.800 0.091 0.000 2.084 29 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 29 Q C 2.135 178.199 176.000 0.106 0.000 0.978 29 Q CA 1.893 57.746 55.803 0.083 0.000 0.844 29 Q CB -0.410 28.369 28.738 0.068 0.000 0.898 29 Q HN 0.345 nan 8.270 nan 0.000 0.426 30 V N 0.365 120.368 119.914 0.147 0.000 2.287 30 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 30 V C 2.338 178.533 176.094 0.168 0.000 1.053 30 V CA 1.764 64.174 62.300 0.182 0.000 1.027 30 V CB -0.609 31.364 31.823 0.251 0.000 0.646 30 V HN 0.418 nan 8.190 nan 0.000 0.447 31 L N -0.189 121.101 121.223 0.111 0.000 2.083 31 L HA -0.227 4.110 4.340 -0.005 0.000 0.209 31 L C 2.618 179.611 176.870 0.204 0.000 1.083 31 L CA 2.089 56.986 54.840 0.095 0.000 0.752 31 L CB -0.405 41.539 42.059 -0.192 0.000 0.899 31 L HN 0.471 nan 8.230 nan 0.000 0.433 32 E N 0.302 120.573 120.200 0.119 0.000 2.150 32 E HA -0.229 4.118 4.350 -0.005 0.000 0.193 32 E C 1.797 178.458 176.600 0.101 0.000 0.985 32 E CA 1.204 57.676 56.400 0.120 0.000 0.814 32 E CB 0.162 29.910 29.700 0.080 0.000 0.752 32 E HN 0.460 nan 8.360 nan 0.000 0.466 33 E N -0.620 119.637 120.200 0.095 0.000 2.385 33 E HA -0.032 4.315 4.350 -0.005 0.000 0.194 33 E C 1.938 178.562 176.600 0.041 0.000 1.013 33 E CA 0.259 56.701 56.400 0.071 0.000 0.866 33 E CB 0.438 30.192 29.700 0.090 0.000 0.832 33 E HN 0.112 nan 8.360 nan 0.000 0.500 34 V N 1.958 121.886 119.914 0.024 0.000 2.282 34 V HA -0.236 3.881 4.120 -0.005 0.000 0.249 34 V C -0.804 175.184 176.094 -0.177 0.000 1.057 34 V CA 2.210 64.451 62.300 -0.098 0.000 1.032 34 V CB -1.172 30.574 31.823 -0.128 0.000 0.645 34 V HN 0.221 nan 8.190 nan 0.000 0.447 35 P HA -0.123 nan 4.420 nan 0.000 0.217 35 P C 1.650 178.891 177.300 -0.099 0.000 1.150 35 P CA 1.905 64.888 63.100 -0.194 0.000 0.832 35 P CB -0.167 31.426 31.700 -0.177 0.000 0.787 36 A N 0.034 122.820 122.820 -0.056 0.000 1.902 36 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 36 A C 2.086 179.659 177.584 -0.019 0.000 1.181 36 A CA 1.614 53.636 52.037 -0.026 0.000 0.623 36 A CB -0.946 18.052 19.000 -0.003 0.000 0.818 36 A HN 0.043 nan 8.150 nan 0.000 0.443 37 K N -0.645 119.748 120.400 -0.011 0.000 2.097 37 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 37 K C 1.884 178.470 176.600 -0.024 0.000 1.050 37 K CA 1.114 57.407 56.287 0.011 0.000 0.938 37 K CB -0.796 31.752 32.500 0.078 0.000 0.718 37 K HN 0.454 nan 8.250 nan 0.000 0.442 38 L N 1.988 123.168 121.223 -0.073 0.000 2.017 38 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 38 L C 2.086 178.919 176.870 -0.062 0.000 1.073 38 L CA 1.830 56.618 54.840 -0.088 0.000 0.745 38 L CB -0.365 41.614 42.059 -0.133 0.000 0.894 38 L HN 0.009 nan 8.230 nan 0.000 0.432 39 K N -0.839 119.525 120.400 -0.059 0.000 2.044 39 K HA -0.245 4.072 4.320 -0.005 0.000 0.210 39 K C 2.116 178.701 176.600 -0.026 0.000 1.049 39 K CA 2.148 58.408 56.287 -0.045 0.000 0.927 39 K CB -0.213 32.263 32.500 -0.039 0.000 0.713 39 K HN 0.498 nan 8.250 nan 0.000 0.443 40 Q N -0.289 119.503 119.800 -0.014 0.000 2.170 40 Q HA -0.121 4.216 4.340 -0.005 0.000 0.203 40 Q C 2.046 178.052 176.000 0.009 0.000 0.976 40 Q CA 1.403 57.206 55.803 0.000 0.000 0.858 40 Q CB -0.096 28.648 28.738 0.009 0.000 0.907 40 Q HN 0.350 nan 8.270 nan 0.000 0.433 41 A N 0.518 123.341 122.820 0.005 0.000 2.015 41 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 41 A C 1.981 179.583 177.584 0.030 0.000 1.163 41 A CA 1.479 53.528 52.037 0.020 0.000 0.646 41 A CB -0.177 18.826 19.000 0.006 0.000 0.806 41 A HN 0.317 nan 8.150 nan 0.000 0.448 42 V N -3.485 116.431 119.914 0.004 0.000 3.427 42 V HA 0.247 4.364 4.120 -0.005 0.000 0.305 42 V C 1.354 177.439 176.094 -0.015 0.000 1.412 42 V CA 0.810 63.109 62.300 -0.001 0.000 1.086 42 V CB -0.132 31.675 31.823 -0.027 0.000 0.964 42 V HN 0.500 nan 8.190 nan 0.000 0.439 43 E N 1.491 121.685 120.200 -0.009 0.000 2.058 43 E HA -0.143 4.204 4.350 -0.005 0.000 0.194 43 E C 1.133 177.719 176.600 -0.024 0.000 0.997 43 E CA 2.058 58.448 56.400 -0.016 0.000 0.801 43 E CB 0.130 29.826 29.700 -0.008 0.000 0.746 43 E HN 0.832 nan 8.360 nan 0.000 0.450 47 D N 0.891 121.236 120.400 -0.092 0.000 2.144 47 D HA -0.093 4.544 4.640 -0.005 0.000 0.199 47 D C 2.368 178.630 176.300 -0.062 0.000 0.984 47 D CA 2.108 56.071 54.000 -0.061 0.000 0.834 47 D CB -0.261 40.515 40.800 -0.040 0.000 0.955 47 D HN 0.685 nan 8.370 nan 0.000 0.465 48 S N 0.259 115.909 115.700 -0.083 0.000 2.383 48 S HA -0.182 4.285 4.470 -0.005 0.000 0.227 48 S C 1.903 176.450 174.600 -0.089 0.000 1.026 48 S CA 0.855 59.016 58.200 -0.065 0.000 0.981 48 S CB -0.294 62.869 63.200 -0.061 0.000 0.818 48 S HN 0.258 nan 8.310 nan 0.000 0.472 49 Q N 0.847 120.503 119.800 -0.240 0.000 2.050 49 Q HA 0.070 4.407 4.340 -0.005 0.000 0.202 49 Q C 2.324 178.284 176.000 -0.067 0.000 0.980 49 Q CA 1.614 57.182 55.803 -0.391 0.000 0.840 49 Q CB -0.484 27.757 28.738 -0.827 0.000 0.898 49 Q HN 0.546 nan 8.270 nan 0.000 0.424 50 L N 0.751 121.938 121.223 -0.061 0.000 2.131 50 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 50 L C 1.024 177.926 176.870 0.053 0.000 1.092 50 L CA 0.700 55.545 54.840 0.009 0.000 0.759 50 L CB -0.143 41.905 42.059 -0.019 0.000 0.903 50 L HN 0.163 nan 8.230 nan 0.000 0.435 51 D N -0.893 119.534 120.400 0.046 0.000 2.336 51 D HA 0.045 4.682 4.640 -0.005 0.000 0.228 51 D C 0.303 176.663 176.300 0.100 0.000 1.120 51 D CA 0.282 54.322 54.000 0.066 0.000 0.839 51 D CB 0.221 41.046 40.800 0.041 0.000 0.932 51 D HN 0.129 nan 8.370 nan 0.000 0.509 52 T N 2.496 117.142 114.554 0.153 0.000 2.780 52 T HA 0.273 4.620 4.350 -0.005 0.000 0.294 52 T C -2.426 172.376 174.700 0.171 0.000 0.949 52 T CA -1.447 60.771 62.100 0.196 0.000 1.074 52 T CB 1.737 70.829 68.868 0.374 0.000 0.910 52 T HN -0.109 nan 8.240 nan 0.000 0.501 53 P HA 0.017 nan 4.420 nan 0.000 0.265 53 P C 0.292 177.613 177.300 0.034 0.000 1.193 53 P CA -0.151 62.982 63.100 0.055 0.000 0.765 53 P CB 0.205 31.886 31.700 -0.031 0.000 0.823 54 Y N 4.127 124.430 120.300 0.004 0.000 2.509 54 Y HA 0.046 4.593 4.550 -0.005 0.000 0.293 54 Y C 0.734 176.576 175.900 -0.096 0.000 1.133 54 Y CA 0.191 58.262 58.100 -0.049 0.000 1.283 54 Y CB 0.014 38.423 38.460 -0.084 0.000 1.001 54 Y HN 0.285 nan 8.280 nan 0.000 0.555 55 R N -1.023 119.104 120.500 -0.622 0.000 2.733 55 R HA 0.220 4.557 4.340 -0.005 0.000 0.272 55 R C -0.301 175.784 176.300 -0.358 0.000 1.029 55 R CA -0.199 55.633 56.100 -0.445 0.000 0.888 55 R CB 0.392 30.384 30.300 -0.513 0.000 1.251 55 R HN -0.016 nan 8.270 nan 0.000 0.464 56 D N 1.032 121.301 120.400 -0.217 0.000 2.137 56 D HA -0.138 4.499 4.640 -0.005 0.000 0.189 56 D C 1.567 177.772 176.300 -0.159 0.000 0.998 56 D CA 2.713 56.624 54.000 -0.148 0.000 0.839 56 D CB -0.497 40.245 40.800 -0.096 0.000 0.962 56 D HN 0.717 nan 8.370 nan 0.000 0.446 57 G N -1.026 107.666 108.800 -0.181 0.000 2.956 57 G HA2 0.298 4.255 3.960 -0.005 0.000 0.207 57 G HA3 0.298 4.255 3.960 -0.005 0.000 0.207 57 G C 0.603 175.382 174.900 -0.201 0.000 1.162 57 G CA 0.396 45.404 45.100 -0.153 0.000 0.796 57 G HN 0.462 nan 8.290 nan 0.000 0.527 58 G N -1.475 107.139 108.800 -0.310 0.000 2.552 58 G HA2 0.467 4.424 3.960 -0.005 0.000 0.324 58 G HA3 0.467 4.424 3.960 -0.005 0.000 0.324 58 G C -0.547 174.300 174.900 -0.089 0.000 1.217 58 G CA -1.046 43.789 45.100 -0.442 0.000 0.989 58 G HN 0.066 nan 8.290 nan 0.000 0.490 59 W N 0.736 122.022 121.300 -0.023 0.000 2.137 59 W HA 0.337 4.994 4.660 -0.004 0.000 0.344 59 W C 1.326 177.923 176.519 0.130 0.000 1.286 59 W CA -0.703 56.698 57.345 0.093 0.000 1.240 59 W CB 0.125 29.673 29.460 0.148 0.000 1.141 59 W HN 0.603 nan 8.180 nan 0.000 0.579 60 T N -1.542 113.204 114.554 0.321 0.000 2.813 60 T HA 0.160 4.507 4.350 -0.005 0.000 0.297 60 T C 1.100 175.932 174.700 0.220 0.000 1.036 60 T CA -0.730 61.501 62.100 0.219 0.000 1.044 60 T CB 0.872 69.822 68.868 0.136 0.000 0.993 60 T HN 0.188 nan 8.240 nan 0.000 0.535 61 V N 1.555 121.580 119.914 0.185 0.000 2.282 61 V HA -0.203 3.914 4.120 -0.005 0.000 0.249 61 V C 3.021 179.137 176.094 0.037 0.000 1.057 61 V CA 2.356 64.733 62.300 0.128 0.000 1.032 61 V CB -1.044 30.861 31.823 0.137 0.000 0.645 61 V HN 0.945 nan 8.190 nan 0.000 0.447 62 R N -0.345 120.170 120.500 0.025 0.000 2.094 62 R HA -0.253 4.084 4.340 -0.005 0.000 0.239 62 R C 2.445 178.719 176.300 -0.044 0.000 1.137 62 R CA 2.293 58.371 56.100 -0.036 0.000 0.943 62 R CB -0.289 30.034 30.300 0.038 0.000 0.850 62 R HN 0.608 nan 8.270 nan 0.000 0.433 63 Q N -0.422 119.380 119.800 0.004 0.000 2.124 63 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 63 Q C 2.169 178.069 176.000 -0.166 0.000 0.977 63 Q CA 1.739 57.477 55.803 -0.108 0.000 0.850 63 Q CB 0.038 28.621 28.738 -0.259 0.000 0.901 63 Q HN 0.231 nan 8.270 nan 0.000 0.429 64 V N 0.106 119.996 119.914 -0.040 0.000 2.287 64 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 64 V C 2.237 178.266 176.094 -0.109 0.000 1.053 64 V CA 1.518 63.795 62.300 -0.039 0.000 1.027 64 V CB -0.549 31.282 31.823 0.013 0.000 0.646 64 V HN 0.199 nan 8.190 nan 0.000 0.447 65 V N -0.314 119.501 119.914 -0.164 0.000 2.255 65 V HA -0.294 3.823 4.120 -0.005 0.000 0.247 65 V C 2.443 178.400 176.094 -0.229 0.000 1.051 65 V CA 2.253 64.406 62.300 -0.246 0.000 1.018 65 V CB -0.916 30.687 31.823 -0.367 0.000 0.641 65 V HN 0.615 nan 8.190 nan 0.000 0.445 66 H N -1.010 118.015 119.070 -0.075 0.000 2.423 66 H HA -0.150 4.403 4.556 -0.005 0.000 0.297 66 H C 2.319 177.624 175.328 -0.039 0.000 1.075 66 H CA 1.934 57.944 56.048 -0.063 0.000 1.342 66 H CB -0.447 29.273 29.762 -0.070 0.000 1.395 66 H HN 0.684 nan 8.280 nan 0.000 0.530 67 H N 0.885 119.912 119.070 -0.072 0.000 2.353 67 H HA -0.056 4.497 4.556 -0.005 0.000 0.300 67 H C 2.291 177.623 175.328 0.007 0.000 1.090 67 H CA 1.224 57.230 56.048 -0.070 0.000 1.327 67 H CB -0.368 29.254 29.762 -0.234 0.000 1.383 67 H HN 0.157 nan 8.280 nan 0.000 0.508 68 L N -0.236 120.854 121.223 -0.222 0.000 2.046 68 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 68 L C 2.868 179.558 176.870 -0.301 0.000 1.077 68 L CA 1.020 55.635 54.840 -0.376 0.000 0.747 68 L CB -0.666 41.185 42.059 -0.347 0.000 0.896 68 L HN 0.489 nan 8.230 nan 0.000 0.432 69 A N -0.128 122.615 122.820 -0.129 0.000 1.877 69 A HA -0.249 4.068 4.320 -0.005 0.000 0.216 69 A C 1.941 179.519 177.584 -0.009 0.000 1.186 69 A CA 2.129 54.145 52.037 -0.035 0.000 0.620 69 A CB -0.573 18.435 19.000 0.014 0.000 0.822 69 A HN 0.352 nan 8.150 nan 0.000 0.443 70 D N -0.754 119.653 120.400 0.013 0.000 2.117 70 D HA -0.097 4.540 4.640 -0.005 0.000 0.198 70 D C 2.305 178.545 176.300 -0.100 0.000 0.982 70 D CA 1.567 55.597 54.000 0.050 0.000 0.828 70 D CB -0.386 40.556 40.800 0.238 0.000 0.967 70 D HN 0.416 nan 8.370 nan 0.000 0.464 71 S N -0.753 114.897 115.700 -0.083 0.000 2.368 71 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 71 S C 0.992 175.696 174.600 0.173 0.000 1.030 71 S CA 0.757 59.001 58.200 0.073 0.000 0.999 71 S CB -0.238 63.039 63.200 0.130 0.000 0.844 71 S HN 0.336 nan 8.310 nan 0.000 0.459 75 S N 0.433 115.921 115.700 -0.353 0.000 2.355 75 S HA -0.104 4.363 4.470 -0.005 0.000 0.222 75 S C 1.834 176.144 174.600 -0.484 0.000 1.031 75 S CA 1.278 59.180 58.200 -0.495 0.000 0.993 75 S CB -0.297 62.276 63.200 -1.045 0.000 0.859 75 S HN 0.428 nan 8.310 nan 0.000 0.453 76 Y N 1.842 121.537 120.300 -1.008 0.000 2.128 76 Y HA -0.147 4.400 4.550 -0.006 0.000 0.284 76 Y C 1.897 177.539 175.900 -0.431 0.000 1.154 76 Y CA 1.960 59.452 58.100 -1.012 0.000 1.149 76 Y CB -0.466 37.370 38.460 -1.041 0.000 0.976 76 Y HN 0.299 nan 8.280 nan 0.000 0.505 77 I N 0.075 120.496 120.570 -0.249 0.000 2.208 77 I HA -0.356 3.811 4.170 -0.005 0.000 0.245 77 I C 2.492 178.451 176.117 -0.263 0.000 1.097 77 I CA 1.653 62.816 61.300 -0.228 0.000 1.363 77 I CB -0.399 37.521 38.000 -0.133 0.000 1.051 77 I HN 0.179 nan 8.210 nan 0.000 0.413 78 R N -0.246 120.080 120.500 -0.291 0.000 2.096 78 R HA -0.159 4.178 4.340 -0.005 0.000 0.235 78 R C 2.277 178.361 176.300 -0.359 0.000 1.127 78 R CA 1.423 57.268 56.100 -0.425 0.000 0.968 78 R CB -0.399 29.491 30.300 -0.682 0.000 0.861 78 R HN 0.203 nan 8.270 nan 0.000 0.440 79 F N 1.299 121.031 119.950 -0.365 0.000 2.102 79 F HA -0.180 4.344 4.527 -0.005 0.000 0.298 79 F C 2.238 177.887 175.800 -0.252 0.000 1.105 79 F CA 1.538 59.404 58.000 -0.223 0.000 1.239 79 F CB -0.148 38.743 39.000 -0.183 0.000 0.991 79 F HN -0.118 nan 8.300 nan 0.000 0.474 80 K N -0.026 120.260 120.400 -0.189 0.000 2.148 80 K HA -0.102 4.215 4.320 -0.005 0.000 0.204 80 K C 2.054 178.571 176.600 -0.139 0.000 1.050 80 K CA 0.995 57.162 56.287 -0.200 0.000 0.942 80 K CB -0.370 31.953 32.500 -0.295 0.000 0.724 80 K HN 0.281 nan 8.250 nan 0.000 0.446 81 L N 0.644 121.775 121.223 -0.154 0.000 2.046 81 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 81 L C 2.308 179.130 176.870 -0.079 0.000 1.077 81 L CA 1.166 55.936 54.840 -0.118 0.000 0.747 81 L CB -0.431 41.539 42.059 -0.149 0.000 0.896 81 L HN 0.097 nan 8.230 nan 0.000 0.432 82 S N -0.049 115.600 115.700 -0.085 0.000 2.402 82 S HA -0.068 4.399 4.470 -0.005 0.000 0.229 82 S C 1.900 176.489 174.600 -0.019 0.000 1.021 82 S CA 1.027 59.217 58.200 -0.016 0.000 0.974 82 S CB -0.176 63.031 63.200 0.012 0.000 0.800 82 S HN 0.310 nan 8.310 nan 0.000 0.484 83 L N 1.190 122.387 121.223 -0.043 0.000 2.395 83 L HA 0.019 4.356 4.340 -0.005 0.000 0.218 83 L C 2.226 179.080 176.870 -0.027 0.000 1.130 83 L CA 1.214 56.033 54.840 -0.035 0.000 0.826 83 L CB -0.475 41.557 42.059 -0.045 0.000 0.941 83 L HN 0.435 nan 8.230 nan 0.000 0.451 84 T N -5.224 109.312 114.554 -0.031 0.000 3.040 84 T HA 0.270 4.617 4.350 -0.005 0.000 0.266 84 T C 0.457 175.150 174.700 -0.013 0.000 1.005 84 T CA -0.334 61.752 62.100 -0.024 0.000 0.906 84 T CB 0.431 69.278 68.868 -0.034 0.000 1.082 84 T HN 0.146 nan 8.240 nan 0.000 0.531 85 E N 0.981 121.177 120.200 -0.006 0.000 2.369 85 E HA 0.396 4.743 4.350 -0.005 0.000 0.270 85 E C -1.153 175.464 176.600 0.027 0.000 0.909 85 E CA -0.979 55.426 56.400 0.008 0.000 0.775 85 E CB 1.547 31.249 29.700 0.004 0.000 1.270 85 E HN 0.073 nan 8.360 nan 0.000 0.445 86 E N 1.490 121.713 120.200 0.038 0.000 2.070 86 E HA 0.088 4.435 4.350 -0.005 0.000 0.282 86 E C -0.660 175.992 176.600 0.086 0.000 1.104 86 E CA -0.019 56.412 56.400 0.051 0.000 0.876 86 E CB 0.536 30.261 29.700 0.041 0.000 1.055 86 E HN 0.518 nan 8.360 nan 0.000 0.401 87 T N 3.797 118.413 114.554 0.102 0.000 3.151 87 T HA -0.135 4.212 4.350 -0.005 0.000 0.438 87 T C -2.183 172.667 174.700 0.250 0.000 0.772 87 T CA -0.017 62.186 62.100 0.172 0.000 2.200 87 T CB -1.187 67.772 68.868 0.152 0.000 1.653 87 T HN 0.360 nan 8.240 nan 0.000 0.581 88 P HA 0.448 nan 4.420 nan 0.000 0.271 88 P C -0.116 177.124 177.300 -0.100 0.000 1.218 88 P CA -0.455 62.684 63.100 0.064 0.000 0.780 88 P CB 0.703 32.402 31.700 -0.001 0.000 0.901 89 A N 3.732 126.328 122.820 -0.373 0.000 2.454 89 A HA 0.399 4.716 4.320 -0.005 0.000 0.260 89 A C 0.686 178.046 177.584 -0.373 0.000 1.106 89 A CA -0.350 51.194 52.037 -0.822 0.000 0.780 89 A CB -0.808 17.761 19.000 -0.719 0.000 1.044 89 A HN 0.536 nan 8.150 nan 0.000 0.498 90 I N -0.164 120.216 120.570 -0.317 0.000 3.078 90 I HA 0.784 4.951 4.170 -0.005 0.000 0.318 90 I C 0.309 176.291 176.117 -0.225 0.000 1.016 90 I CA -1.231 59.925 61.300 -0.240 0.000 1.130 90 I CB 0.655 38.497 38.000 -0.264 0.000 1.397 90 I HN 0.477 nan 8.210 nan 0.000 0.570 91 R N 2.234 122.634 120.500 -0.167 0.000 2.239 91 R HA 0.614 4.951 4.340 -0.005 0.000 0.332 91 R C -2.716 173.541 176.300 -0.072 0.000 0.988 91 R CA -2.332 53.707 56.100 -0.102 0.000 0.859 91 R CB -0.000 30.273 30.300 -0.044 0.000 1.148 91 R HN 0.544 nan 8.270 nan 0.000 0.482 92 P HA 0.119 nan 4.420 nan 0.000 0.270 92 P C -1.395 175.941 177.300 0.060 0.000 1.223 92 P CA 0.052 63.099 63.100 -0.088 0.000 0.785 92 P CB 0.212 31.831 31.700 -0.135 0.000 0.923 93 Y N -1.997 118.230 120.300 -0.122 0.000 2.576 93 Y HA 0.530 5.077 4.550 -0.005 0.000 0.346 93 Y C -0.599 175.200 175.900 -0.168 0.000 1.018 93 Y CA -1.657 56.342 58.100 -0.169 0.000 1.050 93 Y CB 0.836 38.997 38.460 -0.498 0.000 1.280 93 Y HN 0.119 nan 8.280 nan 0.000 0.474 94 D N 2.392 122.760 120.400 -0.054 0.000 2.470 94 D HA 0.068 4.705 4.640 -0.005 0.000 0.226 94 D C 0.801 177.099 176.300 -0.003 0.000 1.196 94 D CA 0.406 54.405 54.000 -0.002 0.000 0.979 94 D CB 0.464 41.383 40.800 0.198 0.000 1.059 94 D HN 0.918 nan 8.370 nan 0.000 0.515 95 E N 2.213 122.309 120.200 -0.174 0.000 2.086 95 E HA -0.294 4.053 4.350 -0.005 0.000 0.200 95 E C 1.258 178.093 176.600 0.392 0.000 1.012 95 E CA 1.309 57.783 56.400 0.124 0.000 0.812 95 E CB 0.371 30.185 29.700 0.191 0.000 0.743 95 E HN 0.135 nan 8.360 nan 0.000 0.453 96 K N 0.024 120.644 120.400 0.367 0.000 2.026 96 K HA -0.084 4.233 4.320 -0.005 0.000 0.208 96 K C 1.744 178.553 176.600 0.349 0.000 1.048 96 K CA 1.378 57.930 56.287 0.441 0.000 0.929 96 K CB -0.439 32.234 32.500 0.289 0.000 0.713 96 K HN 0.191 nan 8.250 nan 0.000 0.439 97 A N -0.559 122.450 122.820 0.314 0.000 1.902 97 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 97 A C 1.854 179.649 177.584 0.351 0.000 1.181 97 A CA 1.467 53.682 52.037 0.297 0.000 0.623 97 A CB -0.980 18.193 19.000 0.288 0.000 0.818 97 A HN 0.437 nan 8.150 nan 0.000 0.443 98 W N 0.510 121.891 121.300 0.136 0.000 2.342 98 W HA -0.071 4.587 4.660 -0.004 0.000 0.297 98 W C 2.663 179.181 176.519 -0.003 0.000 1.213 98 W CA 1.342 58.742 57.345 0.092 0.000 1.251 98 W CB -0.978 28.589 29.460 0.179 0.000 1.136 98 W HN 0.271 nan 8.180 nan 0.000 0.526 99 S N -0.642 115.168 115.700 0.183 0.000 2.453 99 S HA -0.138 4.329 4.470 -0.005 0.000 0.231 99 S C 1.507 176.063 174.600 -0.073 0.000 1.005 99 S CA 1.298 59.412 58.200 -0.144 0.000 0.949 99 S CB -0.111 62.667 63.200 -0.703 0.000 0.774 99 S HN 0.196 nan 8.310 nan 0.000 0.510 100 E N 0.982 121.216 120.200 0.058 0.000 2.478 100 E HA 0.144 4.491 4.350 -0.005 0.000 0.194 100 E C 0.062 176.674 176.600 0.020 0.000 1.045 100 E CA -0.064 56.370 56.400 0.057 0.000 0.868 100 E CB -0.140 29.624 29.700 0.106 0.000 0.885 100 E HN 0.421 nan 8.360 nan 0.000 0.505 101 L N 1.477 122.700 121.223 -0.000 0.000 2.514 101 L HA -0.009 4.328 4.340 -0.005 0.000 0.280 101 L C 1.837 178.672 176.870 -0.058 0.000 1.223 101 L CA 0.186 55.000 54.840 -0.043 0.000 0.864 101 L CB 0.380 42.385 42.059 -0.091 0.000 1.118 101 L HN 0.090 nan 8.230 nan 0.000 0.494 102 K N 1.829 122.196 120.400 -0.056 0.000 2.089 102 K HA -0.282 4.035 4.320 -0.005 0.000 0.210 102 K C 1.378 177.926 176.600 -0.086 0.000 1.048 102 K CA 2.535 58.788 56.287 -0.057 0.000 0.926 102 K CB -0.008 32.462 32.500 -0.051 0.000 0.714 102 K HN 0.806 nan 8.250 nan 0.000 0.448 103 D N -0.302 120.026 120.400 -0.120 0.000 2.117 103 D HA -0.102 4.535 4.640 -0.005 0.000 0.197 103 D C 1.595 177.743 176.300 -0.254 0.000 0.987 103 D CA 1.698 55.592 54.000 -0.176 0.000 0.829 103 D CB 0.039 40.723 40.800 -0.193 0.000 0.961 103 D HN 0.131 nan 8.370 nan 0.000 0.460 104 S N -0.499 115.075 115.700 -0.211 0.000 2.423 104 S HA -0.074 4.393 4.470 -0.005 0.000 0.231 104 S C 1.696 176.253 174.600 -0.073 0.000 1.014 104 S CA 0.749 58.827 58.200 -0.202 0.000 0.965 104 S CB -0.116 63.014 63.200 -0.116 0.000 0.785 104 S HN 0.338 nan 8.310 nan 0.000 0.495 105 K N 0.617 120.981 120.400 -0.061 0.000 2.361 105 K HA 0.052 4.369 4.320 -0.005 0.000 0.196 105 K C 1.865 178.469 176.600 0.007 0.000 1.039 105 K CA 1.348 57.628 56.287 -0.011 0.000 1.001 105 K CB 0.130 32.623 32.500 -0.010 0.000 0.795 105 K HN 0.533 nan 8.250 nan 0.000 0.495 106 T N -2.923 111.618 114.554 -0.022 0.000 2.980 106 T HA 0.291 4.638 4.350 -0.005 0.000 0.252 106 T C 0.818 175.520 174.700 0.004 0.000 0.962 106 T CA -0.285 61.810 62.100 -0.009 0.000 0.932 106 T CB 0.150 69.001 68.868 -0.028 0.000 1.188 106 T HN 0.031 nan 8.240 nan 0.000 0.500 107 A N 2.049 124.842 122.820 -0.046 0.000 2.531 107 A HA 0.383 4.700 4.320 -0.005 0.000 0.236 107 A C 0.102 177.787 177.584 0.169 0.000 1.062 107 A CA -0.142 51.885 52.037 -0.016 0.000 0.760 107 A CB -0.537 18.342 19.000 -0.201 0.000 0.995 107 A HN 0.567 nan 8.150 nan 0.000 0.501 108 D N 1.947 122.404 120.400 0.094 0.000 2.472 108 D HA 0.187 4.824 4.640 -0.005 0.000 0.237 108 D C -1.247 175.122 176.300 0.116 0.000 1.141 108 D CA -0.743 53.304 54.000 0.077 0.000 0.875 108 D CB 0.772 41.589 40.800 0.028 0.000 1.192 108 D HN 0.244 nan 8.370 nan 0.000 0.450 109 P HA -0.161 nan 4.420 nan 0.000 0.222 109 P C 1.152 178.426 177.300 -0.044 0.000 1.147 109 P CA 0.808 63.840 63.100 -0.114 0.000 0.790 109 P CB -0.124 31.483 31.700 -0.154 0.000 0.780 110 S N -0.169 115.524 115.700 -0.011 0.000 2.365 110 S HA -0.173 4.294 4.470 -0.005 0.000 0.225 110 S C 2.358 176.955 174.600 -0.004 0.000 1.039 110 S CA 1.654 59.846 58.200 -0.014 0.000 1.033 110 S CB -2.055 61.139 63.200 -0.010 0.000 0.887 110 S HN 0.246 nan 8.310 nan 0.000 0.447 111 G N 0.796 109.609 108.800 0.021 0.000 2.408 111 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.217 111 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.217 111 G C 1.604 176.518 174.900 0.023 0.000 1.150 111 G CA 0.923 46.034 45.100 0.018 0.000 0.776 111 G HN 0.583 nan 8.290 nan 0.000 0.542 112 S N 0.245 115.977 115.700 0.053 0.000 2.387 112 S HA 0.064 4.531 4.470 -0.005 0.000 0.226 112 S C 2.293 176.876 174.600 -0.028 0.000 1.026 112 S CA 0.453 58.675 58.200 0.037 0.000 0.972 112 S CB -0.149 63.101 63.200 0.083 0.000 0.814 112 S HN 0.313 nan 8.310 nan 0.000 0.477 113 L N 1.069 122.261 121.223 -0.052 0.000 2.083 113 L HA -0.105 4.232 4.340 -0.005 0.000 0.209 113 L C 2.722 179.566 176.870 -0.043 0.000 1.083 113 L CA 1.233 56.035 54.840 -0.063 0.000 0.752 113 L CB -0.608 41.411 42.059 -0.066 0.000 0.899 113 L HN 0.308 nan 8.230 nan 0.000 0.433 114 A N -0.249 122.555 122.820 -0.027 0.000 1.929 114 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 114 A C 2.180 179.754 177.584 -0.016 0.000 1.176 114 A CA 1.194 53.219 52.037 -0.020 0.000 0.628 114 A CB -0.539 18.451 19.000 -0.016 0.000 0.816 114 A HN 0.289 nan 8.150 nan 0.000 0.444 115 L N -0.728 120.486 121.223 -0.014 0.000 2.046 115 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 115 L C 2.219 179.090 176.870 0.002 0.000 1.077 115 L CA 1.826 56.658 54.840 -0.014 0.000 0.747 115 L CB -0.757 41.294 42.059 -0.013 0.000 0.896 115 L HN 0.331 nan 8.230 nan 0.000 0.432 116 L N -0.590 120.636 121.223 0.004 0.000 2.046 116 L HA -0.228 4.109 4.340 -0.005 0.000 0.208 116 L C 2.606 179.504 176.870 0.048 0.000 1.077 116 L CA 1.966 56.830 54.840 0.040 0.000 0.747 116 L CB -0.729 41.299 42.059 -0.051 0.000 0.896 116 L HN 0.487 nan 8.230 nan 0.000 0.432 117 Q N -0.343 119.455 119.800 -0.004 0.000 2.061 117 Q HA -0.233 4.104 4.340 -0.005 0.000 0.204 117 Q C 2.028 178.059 176.000 0.052 0.000 0.984 117 Q CA 2.099 57.909 55.803 0.011 0.000 0.846 117 Q CB -0.216 28.517 28.738 -0.007 0.000 0.902 117 Q HN 0.502 nan 8.270 nan 0.000 0.421 118 E N -0.133 120.083 120.200 0.026 0.000 2.107 118 E HA -0.122 4.225 4.350 -0.005 0.000 0.191 118 E C 2.001 178.602 176.600 0.002 0.000 0.982 118 E CA 0.806 57.212 56.400 0.010 0.000 0.809 118 E CB -0.470 29.219 29.700 -0.018 0.000 0.756 118 E HN 0.368 nan 8.360 nan 0.000 0.459 119 L N 1.116 122.341 121.223 0.004 0.000 2.017 119 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 119 L C 2.209 179.125 176.870 0.075 0.000 1.073 119 L CA 1.902 56.699 54.840 -0.072 0.000 0.745 119 L CB -0.637 41.392 42.059 -0.051 0.000 0.894 119 L HN 0.180 nan 8.230 nan 0.000 0.432 120 H N -1.057 118.079 119.070 0.111 0.000 2.421 120 H HA -0.069 4.484 4.556 -0.005 0.000 0.298 120 H C 1.979 177.382 175.328 0.126 0.000 1.087 120 H CA 0.919 57.088 56.048 0.202 0.000 1.330 120 H CB -0.088 29.769 29.762 0.157 0.000 1.388 120 H HN 0.566 nan 8.280 nan 0.000 0.526 121 G N 1.049 109.954 108.800 0.175 0.000 2.421 121 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 121 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 121 G C 1.849 176.806 174.900 0.096 0.000 1.171 121 G CA 0.063 45.227 45.100 0.107 0.000 0.775 121 G HN 0.233 nan 8.290 nan 0.000 0.543 122 R N -0.747 119.788 120.500 0.058 0.000 2.115 122 R HA -0.055 4.282 4.340 -0.005 0.000 0.230 122 R C 2.122 178.557 176.300 0.225 0.000 1.111 122 R CA 0.824 56.963 56.100 0.066 0.000 0.976 122 R CB -0.722 29.528 30.300 -0.084 0.000 0.870 122 R HN 0.555 nan 8.270 nan 0.000 0.445 123 W N 2.239 123.518 121.300 -0.034 0.000 2.407 123 W HA -0.134 4.524 4.660 -0.004 0.000 0.305 123 W C 2.064 178.557 176.519 -0.043 0.000 1.196 123 W CA 2.149 59.504 57.345 0.016 0.000 1.311 123 W CB -0.860 28.492 29.460 -0.179 0.000 1.135 123 W HN 0.203 nan 8.180 nan 0.000 0.514 124 T N -1.245 113.375 114.554 0.110 0.000 2.867 124 T HA -0.052 4.295 4.350 -0.005 0.000 0.268 124 T C 2.009 176.755 174.700 0.077 0.000 1.057 124 T CA 1.722 63.830 62.100 0.014 0.000 1.136 124 T CB -0.837 68.038 68.868 0.012 0.000 0.874 124 T HN 0.057 nan 8.240 nan 0.000 0.466 125 A N 1.744 124.628 122.820 0.107 0.000 1.877 125 A HA 0.109 4.426 4.320 -0.005 0.000 0.216 125 A C 2.317 179.961 177.584 0.100 0.000 1.186 125 A CA 1.599 53.694 52.037 0.096 0.000 0.620 125 A CB -0.978 18.077 19.000 0.092 0.000 0.822 125 A HN 0.484 nan 8.150 nan 0.000 0.443 126 L N -0.067 121.238 121.223 0.136 0.000 2.012 126 L HA -0.148 4.189 4.340 -0.005 0.000 0.210 126 L C 2.302 179.211 176.870 0.065 0.000 1.073 126 L CA 1.839 56.742 54.840 0.106 0.000 0.748 126 L CB -0.470 41.672 42.059 0.139 0.000 0.891 126 L HN 0.414 nan 8.230 nan 0.000 0.431 127 L N -0.816 120.453 121.223 0.077 0.000 2.079 127 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 127 L C 2.702 179.661 176.870 0.150 0.000 1.081 127 L CA 1.277 56.166 54.840 0.083 0.000 0.752 127 L CB -0.579 41.555 42.059 0.125 0.000 0.896 127 L HN 0.257 nan 8.230 nan 0.000 0.433 128 R N -0.398 120.176 120.500 0.123 0.000 2.237 128 R HA -0.103 4.234 4.340 -0.005 0.000 0.219 128 R C 2.240 178.601 176.300 0.101 0.000 1.080 128 R CA 1.616 57.790 56.100 0.123 0.000 0.995 128 R CB -0.357 29.998 30.300 0.091 0.000 0.875 128 R HN 0.523 nan 8.270 nan 0.000 0.462 129 T N -1.731 112.866 114.554 0.072 0.000 3.067 129 T HA 0.129 4.476 4.350 -0.005 0.000 0.261 129 T C 0.944 175.669 174.700 0.041 0.000 1.110 129 T CA 0.070 62.201 62.100 0.051 0.000 1.113 129 T CB 0.031 68.919 68.868 0.035 0.000 0.917 129 T HN -0.026 nan 8.240 nan 0.000 0.499 130 L N 3.365 124.602 121.223 0.024 0.000 2.397 130 L HA 0.336 4.673 4.340 -0.005 0.000 0.271 130 L C 1.176 178.101 176.870 0.091 0.000 1.148 130 L CA -0.743 54.074 54.840 -0.037 0.000 0.825 130 L CB 0.684 42.527 42.059 -0.359 0.000 1.117 130 L HN 0.327 nan 8.230 nan 0.000 0.456 131 T N -2.476 112.124 114.554 0.076 0.000 2.816 131 T HA 0.088 4.435 4.350 -0.005 0.000 0.282 131 T C 0.748 175.573 174.700 0.209 0.000 0.993 131 T CA -0.797 61.378 62.100 0.125 0.000 0.994 131 T CB 1.144 70.059 68.868 0.079 0.000 1.025 131 T HN 0.493 nan 8.240 nan 0.000 0.529 132 D N 0.547 121.062 120.400 0.191 0.000 2.149 132 D HA -0.102 4.535 4.640 -0.005 0.000 0.198 132 D C 2.188 178.602 176.300 0.190 0.000 0.990 132 D CA 1.459 55.583 54.000 0.206 0.000 0.839 132 D CB -0.272 40.597 40.800 0.115 0.000 0.948 132 D HN 0.620 nan 8.370 nan 0.000 0.460 133 Q N 0.236 120.112 119.800 0.125 0.000 2.119 133 Q HA -0.059 4.278 4.340 -0.005 0.000 0.201 133 Q C 2.181 178.239 176.000 0.095 0.000 0.972 133 Q CA 0.958 56.819 55.803 0.095 0.000 0.847 133 Q CB -0.125 28.650 28.738 0.063 0.000 0.903 133 Q HN 0.401 nan 8.270 nan 0.000 0.433 134 Q N -1.004 118.844 119.800 0.080 0.000 2.167 134 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 134 Q C 1.381 177.401 176.000 0.033 0.000 0.970 134 Q CA 0.816 56.632 55.803 0.022 0.000 0.855 134 Q CB -0.040 28.674 28.738 -0.039 0.000 0.911 134 Q HN 0.323 nan 8.270 nan 0.000 0.438 135 F N 0.988 120.987 119.950 0.081 0.000 2.451 135 F HA -0.106 4.419 4.527 -0.005 0.000 0.299 135 F C 1.666 177.507 175.800 0.069 0.000 1.101 135 F CA 1.124 59.182 58.000 0.097 0.000 1.436 135 F CB 0.200 39.268 39.000 0.113 0.000 1.074 135 F HN -0.089 nan 8.300 nan 0.000 0.553 136 K N -0.504 120.029 120.400 0.221 0.000 2.426 136 K HA 0.066 4.383 4.320 -0.005 0.000 0.193 136 K C 0.607 177.255 176.600 0.080 0.000 1.028 136 K CA -0.059 56.307 56.287 0.132 0.000 1.047 136 K CB 0.198 32.758 32.500 0.099 0.000 0.821 136 K HN 0.085 nan 8.250 nan 0.000 0.513 137 R N 0.414 120.955 120.500 0.069 0.000 2.734 137 R HA 0.175 4.512 4.340 -0.005 0.000 0.266 137 R C 0.519 176.837 176.300 0.030 0.000 1.044 137 R CA 0.170 56.295 56.100 0.041 0.000 1.128 137 R CB 0.638 30.954 30.300 0.027 0.000 1.010 137 R HN 0.133 nan 8.270 nan 0.000 0.461 138 G N 0.822 109.641 108.800 0.032 0.000 2.921 138 G HA2 0.678 4.635 3.960 -0.005 0.000 0.291 138 G HA3 0.678 4.635 3.960 -0.005 0.000 0.291 138 G C -1.471 173.498 174.900 0.115 0.000 1.370 138 G CA -0.798 44.294 45.100 -0.012 0.000 0.847 138 G HN 0.515 nan 8.290 nan 0.000 0.532 139 F N -1.620 118.354 119.950 0.041 0.000 2.662 139 F HA 0.801 5.326 4.527 -0.004 0.000 0.312 139 F C -1.269 174.638 175.800 0.179 0.000 1.113 139 F CA -1.940 56.104 58.000 0.072 0.000 0.951 139 F CB 1.516 40.504 39.000 -0.020 0.000 1.344 139 F HN 0.746 nan 8.300 nan 0.000 0.462 140 Y N -0.994 119.454 120.300 0.246 0.000 2.524 140 Y HA 0.671 5.219 4.550 -0.005 0.000 0.344 140 Y C -1.155 174.925 175.900 0.301 0.000 1.012 140 Y CA -1.632 56.578 58.100 0.182 0.000 1.068 140 Y CB 0.741 39.254 38.460 0.088 0.000 1.249 140 Y HN 0.730 nan 8.280 nan 0.000 0.468 141 H N 5.071 124.270 119.070 0.214 0.000 2.767 141 H HA 0.230 4.783 4.556 -0.005 0.000 0.316 141 H C -1.708 173.720 175.328 0.167 0.000 1.059 141 H CA -2.029 54.095 56.048 0.127 0.000 1.461 141 H CB 1.380 31.221 29.762 0.132 0.000 1.475 141 H HN 0.514 nan 8.280 nan 0.000 0.531 142 P HA -0.138 nan 4.420 nan 0.000 0.228 142 P C 0.136 177.552 177.300 0.194 0.000 1.151 142 P CA 1.145 64.342 63.100 0.163 0.000 0.770 142 P CB 0.481 32.191 31.700 0.016 0.000 0.786 143 D N -1.575 118.935 120.400 0.183 0.000 2.490 143 D HA -0.050 4.587 4.640 -0.005 0.000 0.244 143 D C 1.463 177.851 176.300 0.147 0.000 0.979 143 D CA 0.818 54.908 54.000 0.149 0.000 0.924 143 D CB -1.287 39.593 40.800 0.133 0.000 1.075 143 D HN -0.110 nan 8.370 nan 0.000 0.488 144 T N -0.188 114.477 114.554 0.185 0.000 3.088 144 T HA 0.012 4.359 4.350 -0.005 0.000 0.259 144 T C 0.908 175.674 174.700 0.110 0.000 1.122 144 T CA 0.049 62.215 62.100 0.110 0.000 1.095 144 T CB -0.226 68.672 68.868 0.049 0.000 0.930 144 T HN 0.049 nan 8.240 nan 0.000 0.508 145 K N 1.317 121.829 120.400 0.186 0.000 2.914 145 K HA -0.198 4.119 4.320 -0.005 0.000 0.253 145 K C -0.258 176.390 176.600 0.081 0.000 0.986 145 K CA 0.513 56.895 56.287 0.159 0.000 0.730 145 K CB -1.185 31.347 32.500 0.054 0.000 1.228 145 K HN 0.596 nan 8.250 nan 0.000 0.483 146 E N 0.076 120.335 120.200 0.098 0.000 2.259 146 E HA 0.297 4.644 4.350 -0.005 0.000 0.281 146 E C 0.030 176.655 176.600 0.041 0.000 1.027 146 E CA -0.398 56.018 56.400 0.027 0.000 0.838 146 E CB 0.676 30.365 29.700 -0.018 0.000 1.066 146 E HN 0.176 nan 8.360 nan 0.000 0.401 147 I N 5.228 125.789 120.570 -0.015 0.000 2.371 147 I HA 0.239 4.406 4.170 -0.005 0.000 0.290 147 I C -0.045 175.980 176.117 -0.154 0.000 1.028 147 I CA -0.239 61.031 61.300 -0.051 0.000 1.345 147 I CB 0.782 38.758 38.000 -0.039 0.000 1.407 147 I HN 0.467 nan 8.210 nan 0.000 0.501 148 I N 6.446 126.803 120.570 -0.355 0.000 2.433 148 I HA 0.329 4.496 4.170 -0.005 0.000 0.292 148 I C 0.453 176.325 176.117 -0.409 0.000 1.001 148 I CA -0.262 60.805 61.300 -0.388 0.000 1.119 148 I CB 1.637 39.359 38.000 -0.463 0.000 1.289 148 I HN 0.654 nan 8.210 nan 0.000 0.438 149 T N 4.364 118.823 114.554 -0.158 0.000 2.868 149 T HA 0.282 4.629 4.350 -0.005 0.000 0.292 149 T C 1.324 176.023 174.700 -0.002 0.000 1.028 149 T CA -0.666 61.403 62.100 -0.052 0.000 1.059 149 T CB 1.240 70.135 68.868 0.046 0.000 0.991 149 T HN 0.615 nan 8.240 nan 0.000 0.531 150 L N 0.822 122.080 121.223 0.059 0.000 2.131 150 L HA -0.075 4.261 4.340 -0.005 0.000 0.210 150 L C 3.004 180.134 176.870 0.432 0.000 1.092 150 L CA 1.752 56.633 54.840 0.068 0.000 0.759 150 L CB -0.723 41.321 42.059 -0.025 0.000 0.903 150 L HN 0.897 nan 8.230 nan 0.000 0.435 151 E N -0.337 120.151 120.200 0.480 0.000 2.106 151 E HA -0.211 4.136 4.350 -0.005 0.000 0.192 151 E C 1.632 178.430 176.600 0.330 0.000 0.984 151 E CA 1.073 57.700 56.400 0.378 0.000 0.806 151 E CB -0.304 29.481 29.700 0.141 0.000 0.750 151 E HN 0.445 nan 8.360 nan 0.000 0.458 152 N N 1.127 119.977 118.700 0.251 0.000 2.270 152 N HA -0.044 4.693 4.740 -0.005 0.000 0.181 152 N C 1.868 177.431 175.510 0.090 0.000 1.016 152 N CA 1.279 54.467 53.050 0.231 0.000 0.870 152 N CB -0.122 38.487 38.487 0.205 0.000 0.979 152 N HN 0.330 nan 8.380 nan 0.000 0.431 153 A N 1.197 124.119 122.820 0.171 0.000 1.933 153 A HA -0.115 4.202 4.320 -0.005 0.000 0.218 153 A C 2.214 180.046 177.584 0.413 0.000 1.175 153 A CA 0.873 53.108 52.037 0.329 0.000 0.628 153 A CB -0.637 18.610 19.000 0.412 0.000 0.814 153 A HN 0.249 nan 8.150 nan 0.000 0.444 154 L N 0.275 121.742 121.223 0.407 0.000 1.989 154 L HA -0.069 4.268 4.340 -0.005 0.000 0.211 154 L C 2.392 179.050 176.870 -0.354 0.000 1.071 154 L CA 2.603 57.553 54.840 0.183 0.000 0.749 154 L CB -1.267 40.999 42.059 0.345 0.000 0.890 154 L HN 0.288 nan 8.230 nan 0.000 0.431 155 G N -0.368 107.986 108.800 -0.743 0.000 2.446 155 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.217 155 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.217 155 G C 1.618 175.699 174.900 -1.365 0.000 1.168 155 G CA 1.070 45.170 45.100 -1.668 0.000 0.771 155 G HN 0.458 nan 8.290 nan 0.000 0.551 156 L N -0.819 119.610 121.223 -1.324 0.000 2.079 156 L HA 0.007 4.344 4.340 -0.005 0.000 0.210 156 L C 2.481 179.110 176.870 -0.402 0.000 1.081 156 L CA 1.604 55.853 54.840 -0.984 0.000 0.752 156 L CB -0.455 41.231 42.059 -0.622 0.000 0.896 156 L HN 0.311 nan 8.230 nan 0.000 0.433 157 Y N -2.108 118.116 120.300 -0.126 0.000 2.475 157 Y HA -0.004 4.544 4.550 -0.005 0.000 0.289 157 Y C 2.314 178.185 175.900 -0.048 0.000 1.121 157 Y CA 0.884 58.989 58.100 0.008 0.000 1.257 157 Y CB -0.255 38.195 38.460 -0.017 0.000 1.026 157 Y HN -0.041 nan 8.280 nan 0.000 0.555 158 V N -0.854 118.982 119.914 -0.130 0.000 2.295 158 V HA -0.319 3.798 4.120 -0.005 0.000 0.246 158 V C 2.100 178.226 176.094 0.052 0.000 1.049 158 V CA 2.047 64.291 62.300 -0.093 0.000 1.024 158 V CB -0.750 30.850 31.823 -0.372 0.000 0.648 158 V HN 0.684 nan 8.190 nan 0.000 0.447 159 W N 0.415 121.621 121.300 -0.157 0.000 2.335 159 W HA -0.240 4.417 4.660 -0.005 0.000 0.311 159 W C 2.584 179.141 176.519 0.064 0.000 1.213 159 W CA 2.220 59.557 57.345 -0.013 0.000 1.274 159 W CB -0.657 28.784 29.460 -0.032 0.000 1.148 159 W HN 0.384 nan 8.180 nan 0.000 0.498 160 H N -0.294 118.676 119.070 -0.167 0.000 2.352 160 H HA -0.152 4.400 4.556 -0.005 0.000 0.299 160 H C 2.112 177.331 175.328 -0.182 0.000 1.097 160 H CA 2.085 57.919 56.048 -0.357 0.000 1.311 160 H CB -0.284 29.533 29.762 0.091 0.000 1.377 160 H HN 0.122 nan 8.280 nan 0.000 0.504 161 S N -0.151 115.558 115.700 0.014 0.000 2.353 161 S HA -0.164 4.303 4.470 -0.005 0.000 0.222 161 S C 1.881 176.237 174.600 -0.407 0.000 1.035 161 S CA 1.162 59.300 58.200 -0.102 0.000 1.025 161 S CB -0.329 62.851 63.200 -0.034 0.000 0.902 161 S HN 0.614 nan 8.310 nan 0.000 0.440 162 H N -0.661 118.294 119.070 -0.192 0.000 2.502 162 H HA 0.040 4.593 4.556 -0.005 0.000 0.283 162 H C 2.125 177.232 175.328 -0.368 0.000 1.015 162 H CA 1.303 57.225 56.048 -0.209 0.000 1.298 162 H CB -0.320 29.383 29.762 -0.098 0.000 1.411 162 H HN 0.543 nan 8.280 nan 0.000 0.556 163 H N 0.489 119.135 119.070 -0.708 0.000 2.293 163 H HA -0.130 4.423 4.556 -0.005 0.000 0.300 163 H C 2.070 176.751 175.328 -1.079 0.000 1.082 163 H CA 1.950 57.392 56.048 -1.011 0.000 1.308 163 H CB -0.032 28.711 29.762 -1.699 0.000 1.375 163 H HN 0.255 nan 8.280 nan 0.000 0.495 164 H N -0.345 118.176 119.070 -0.914 0.000 2.428 164 H HA -0.028 4.525 4.556 -0.005 0.000 0.296 164 H C 2.618 177.670 175.328 -0.460 0.000 1.062 164 H CA 1.382 56.993 56.048 -0.727 0.000 1.350 164 H CB -0.068 29.443 29.762 -0.417 0.000 1.403 164 H HN 0.412 nan 8.280 nan 0.000 0.533 165 I N 0.562 120.972 120.570 -0.268 0.000 2.286 165 I HA -0.223 3.943 4.170 -0.005 0.000 0.248 165 I C 2.716 178.749 176.117 -0.140 0.000 1.115 165 I CA 0.949 62.152 61.300 -0.162 0.000 1.392 165 I CB -0.224 37.692 38.000 -0.140 0.000 1.065 165 I HN 0.140 nan 8.210 nan 0.000 0.418 166 A N 0.078 122.767 122.820 -0.219 0.000 1.933 166 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 166 A C 2.135 179.630 177.584 -0.149 0.000 1.175 166 A CA 1.521 53.456 52.037 -0.170 0.000 0.628 166 A CB -0.835 18.053 19.000 -0.186 0.000 0.814 166 A HN 0.392 nan 8.150 nan 0.000 0.444 167 H N 0.118 119.011 119.070 -0.294 0.000 2.353 167 H HA -0.137 4.416 4.556 -0.005 0.000 0.298 167 H C 2.036 177.294 175.328 -0.116 0.000 1.103 167 H CA 1.827 57.689 56.048 -0.310 0.000 1.293 167 H CB -0.457 28.891 29.762 -0.690 0.000 1.372 167 H HN 0.542 nan 8.280 nan 0.000 0.501 168 I N 0.305 120.897 120.570 0.036 0.000 2.193 168 I HA -0.211 3.956 4.170 -0.005 0.000 0.240 168 I C 2.650 178.802 176.117 0.059 0.000 1.084 168 I CA 1.686 63.025 61.300 0.065 0.000 1.365 168 I CB -0.440 37.584 38.000 0.041 0.000 1.064 168 I HN 0.334 nan 8.210 nan 0.000 0.410 169 T N -1.716 112.855 114.554 0.027 0.000 2.867 169 T HA -0.121 4.226 4.350 -0.005 0.000 0.268 169 T C 1.722 176.429 174.700 0.011 0.000 1.057 169 T CA 0.946 63.064 62.100 0.029 0.000 1.136 169 T CB -0.272 68.609 68.868 0.020 0.000 0.874 169 T HN 0.221 nan 8.240 nan 0.000 0.466 170 E N 0.964 121.168 120.200 0.006 0.000 2.106 170 E HA 0.003 4.350 4.350 -0.005 0.000 0.192 170 E C 2.169 178.743 176.600 -0.042 0.000 0.984 170 E CA 0.670 57.068 56.400 -0.003 0.000 0.806 170 E CB -0.498 29.216 29.700 0.024 0.000 0.750 170 E HN 0.438 nan 8.360 nan 0.000 0.458 171 L N 1.271 122.474 121.223 -0.033 0.000 1.989 171 L HA -0.171 4.166 4.340 -0.005 0.000 0.211 171 L C 2.249 178.914 176.870 -0.341 0.000 1.071 171 L CA 1.859 56.614 54.840 -0.141 0.000 0.749 171 L CB -0.792 41.238 42.059 -0.048 0.000 0.890 171 L HN -0.080 nan 8.230 nan 0.000 0.431 172 S N -0.499 115.087 115.700 -0.189 0.000 2.370 172 S HA -0.251 4.216 4.470 -0.005 0.000 0.226 172 S C 2.086 176.569 174.600 -0.193 0.000 1.033 172 S CA 1.642 59.755 58.200 -0.144 0.000 1.011 172 S CB -0.458 62.835 63.200 0.155 0.000 0.852 172 S HN 0.487 nan 8.310 nan 0.000 0.457 173 R N 1.142 121.575 120.500 -0.112 0.000 2.073 173 R HA -0.016 4.321 4.340 -0.005 0.000 0.234 173 R C 1.152 177.369 176.300 -0.137 0.000 1.134 173 R CA 0.817 56.866 56.100 -0.085 0.000 0.952 173 R CB -0.033 30.242 30.300 -0.042 0.000 0.850 173 R HN 0.280 nan 8.270 nan 0.000 0.433 177 W N 1.242 122.548 121.300 0.011 0.000 2.481 177 W HA 0.558 5.215 4.660 -0.005 0.000 0.293 177 W C 1.201 177.724 176.519 0.008 0.000 1.201 177 W CA 0.659 58.010 57.345 0.009 0.000 1.328 177 W CB -0.493 28.973 29.460 0.010 0.000 1.112 177 W HN 0.264 nan 8.180 nan 0.000 0.546 178 S N 0.000 115.831 115.700 0.218 0.000 2.498 178 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 178 S CA 0.000 58.276 58.200 0.127 0.000 1.107 178 S CB 0.000 63.278 63.200 0.129 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517