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 2o5w_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDKVYKRPVS ILVVIYAQDT KRVLMLQRRD DPDFWQSVTG SVEEGETAPQ DATA SEQUENCE AAMREVKEEV TIDVVAEQLT LIDcQRTVEF EIFSHLRHRY APGVTRNTES DATA SEQUENCE WFcLALPHER QIVFTEHLAY KWLDAPAAAA LTKSWSNRQA IEQFVIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.567 176.600 -0.055 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 2 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 3 D N 0.556 120.909 120.400 -0.079 0.000 2.689 3 D HA 0.319 4.958 4.640 -0.001 0.000 0.255 3 D C -1.275 174.953 176.300 -0.120 0.000 1.113 3 D CA -0.490 53.450 54.000 -0.101 0.000 1.115 3 D CB 1.251 41.972 40.800 -0.131 0.000 1.334 3 D HN -0.074 nan 8.370 nan 0.000 0.621 4 K N 0.979 121.293 120.400 -0.142 0.000 2.220 4 K HA 0.284 4.604 4.320 -0.001 0.000 0.283 4 K C -0.461 175.977 176.600 -0.270 0.000 1.098 4 K CA -0.420 55.774 56.287 -0.155 0.000 0.928 4 K CB 0.317 32.749 32.500 -0.114 0.000 1.214 4 K HN 0.197 nan 8.250 nan 0.000 0.442 5 V N 1.194 120.966 119.914 -0.236 0.000 2.963 5 V HA 0.022 4.142 4.120 -0.001 0.000 0.306 5 V C 0.207 176.150 176.094 -0.251 0.000 1.077 5 V CA -0.626 61.498 62.300 -0.293 0.000 1.124 5 V CB -0.292 31.447 31.823 -0.140 0.000 0.987 5 V HN 0.385 nan 8.190 nan 0.000 0.487 6 Y N 1.615 121.888 120.300 -0.045 0.000 2.497 6 Y HA 0.283 4.833 4.550 -0.001 0.000 0.334 6 Y C 1.116 176.937 175.900 -0.133 0.000 1.199 6 Y CA -0.293 57.757 58.100 -0.085 0.000 1.425 6 Y CB 0.275 38.715 38.460 -0.033 0.000 1.291 6 Y HN 0.597 nan 8.280 nan 0.000 0.562 7 K N 3.901 124.233 120.400 -0.114 0.000 2.401 7 K HA 0.142 4.461 4.320 -0.001 0.000 0.278 7 K C -0.176 176.405 176.600 -0.032 0.000 1.018 7 K CA -0.279 55.875 56.287 -0.222 0.000 0.981 7 K CB 0.431 32.564 32.500 -0.612 0.000 0.933 7 K HN 0.572 nan 8.250 nan 0.000 0.477 8 R N 3.638 124.184 120.500 0.077 0.000 2.438 8 R HA 0.078 4.418 4.340 -0.001 0.000 0.287 8 R C -1.715 174.736 176.300 0.252 0.000 1.077 8 R CA -1.632 54.556 56.100 0.148 0.000 1.034 8 R CB 0.131 30.482 30.300 0.085 0.000 0.993 8 R HN 0.422 nan 8.270 nan 0.000 0.459 9 P HA -0.026 nan 4.420 nan 0.000 0.244 9 P C -0.265 177.038 177.300 0.005 0.000 1.211 9 P CA 0.503 63.662 63.100 0.098 0.000 0.760 9 P CB 0.265 31.940 31.700 -0.041 0.000 0.961 10 V N 0.605 120.544 119.914 0.042 0.000 2.357 10 V HA 0.395 4.515 4.120 -0.001 0.000 0.284 10 V C 0.513 176.637 176.094 0.050 0.000 1.018 10 V CA -0.307 62.002 62.300 0.014 0.000 0.841 10 V CB 1.281 33.111 31.823 0.012 0.000 0.991 10 V HN 0.184 nan 8.190 nan 0.000 0.437 11 S N 4.941 120.673 115.700 0.052 0.000 2.661 11 S HA 0.920 5.389 4.470 -0.001 0.000 0.285 11 S C -0.855 173.825 174.600 0.133 0.000 1.138 11 S CA -0.899 57.358 58.200 0.095 0.000 0.855 11 S CB 2.242 65.517 63.200 0.125 0.000 1.136 11 S HN 0.674 nan 8.310 nan 0.000 0.484 12 I N -0.973 119.689 120.570 0.153 0.000 2.797 12 I HA 0.894 5.063 4.170 -0.001 0.000 0.307 12 I C -1.132 175.124 176.117 0.233 0.000 1.033 12 I CA -1.170 60.268 61.300 0.230 0.000 1.071 12 I CB 1.507 39.601 38.000 0.157 0.000 1.255 12 I HN 0.674 nan 8.210 nan 0.000 0.445 13 L N 4.391 125.810 121.223 0.327 0.000 2.409 13 L HA 0.755 5.094 4.340 -0.001 0.000 0.272 13 L C -1.391 175.613 176.870 0.224 0.000 0.980 13 L CA -0.451 54.520 54.840 0.218 0.000 0.826 13 L CB 2.046 44.208 42.059 0.172 0.000 1.268 13 L HN 0.529 nan 8.230 nan 0.000 0.407 14 V N 5.814 125.799 119.914 0.118 0.000 2.326 14 V HA 0.333 4.452 4.120 -0.001 0.000 0.281 14 V C -0.225 175.914 176.094 0.073 0.000 1.015 14 V CA -0.740 61.634 62.300 0.123 0.000 0.823 14 V CB 1.530 33.388 31.823 0.058 0.000 1.009 14 V HN 0.495 nan 8.190 nan 0.000 0.436 15 V N 7.082 127.051 119.914 0.092 0.000 2.352 15 V HA 0.251 4.371 4.120 -0.001 0.000 0.253 15 V C 0.291 176.512 176.094 0.213 0.000 1.083 15 V CA 0.107 62.466 62.300 0.098 0.000 0.993 15 V CB 0.052 31.911 31.823 0.060 0.000 1.111 15 V HN 0.644 nan 8.190 nan 0.000 0.490 16 I N 7.110 127.774 120.570 0.156 0.000 2.441 16 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 16 I C -0.133 176.189 176.117 0.343 0.000 1.049 16 I CA -0.072 61.335 61.300 0.179 0.000 1.381 16 I CB 0.454 38.488 38.000 0.058 0.000 1.409 16 I HN 0.688 nan 8.210 nan 0.000 0.523 17 Y N 4.339 124.754 120.300 0.192 0.000 2.597 17 Y HA 0.837 5.387 4.550 -0.001 0.000 0.340 17 Y C -0.826 175.220 175.900 0.244 0.000 1.097 17 Y CA -1.957 56.311 58.100 0.280 0.000 1.037 17 Y CB 0.811 39.377 38.460 0.177 0.000 1.305 17 Y HN 0.550 nan 8.280 nan 0.000 0.463 18 A N 2.298 125.248 122.820 0.216 0.000 2.320 18 A HA 0.392 4.712 4.320 -0.001 0.000 0.287 18 A C 0.936 178.487 177.584 -0.055 0.000 1.181 18 A CA -0.445 51.545 52.037 -0.079 0.000 0.831 18 A CB 1.164 19.986 19.000 -0.296 0.000 1.102 18 A HN 0.896 nan 8.150 nan 0.000 0.513 19 Q N 1.806 121.506 119.800 -0.165 0.000 2.096 19 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 19 Q C 1.350 177.331 176.000 -0.032 0.000 0.982 19 Q CA 2.890 58.637 55.803 -0.094 0.000 0.850 19 Q CB -0.157 28.487 28.738 -0.157 0.000 0.901 19 Q HN 0.926 nan 8.270 nan 0.000 0.422 20 D N -1.670 118.687 120.400 -0.073 0.000 2.123 20 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 20 D C 1.647 177.951 176.300 0.006 0.000 0.976 20 D CA 2.166 56.155 54.000 -0.018 0.000 0.831 20 D CB -1.040 39.786 40.800 0.042 0.000 0.974 20 D HN 0.418 nan 8.370 nan 0.000 0.469 21 T N -3.778 110.770 114.554 -0.010 0.000 3.037 21 T HA 0.138 4.487 4.350 -0.001 0.000 0.251 21 T C 0.775 175.508 174.700 0.056 0.000 1.079 21 T CA -0.119 61.983 62.100 0.003 0.000 1.067 21 T CB 0.040 68.880 68.868 -0.046 0.000 0.948 21 T HN -0.020 nan 8.240 nan 0.000 0.496 22 K N 0.728 121.194 120.400 0.110 0.000 3.209 22 K HA -0.136 4.183 4.320 -0.001 0.000 0.289 22 K C -0.119 176.599 176.600 0.197 0.000 1.191 22 K CA 0.487 56.889 56.287 0.193 0.000 0.851 22 K CB -1.843 30.732 32.500 0.124 0.000 1.242 22 K HN 0.576 nan 8.250 nan 0.000 0.480 23 R N 0.199 120.825 120.500 0.210 0.000 2.500 23 R HA 0.478 4.817 4.340 -0.001 0.000 0.275 23 R C 0.236 176.830 176.300 0.490 0.000 1.051 23 R CA -0.604 55.670 56.100 0.290 0.000 1.088 23 R CB 1.189 31.655 30.300 0.278 0.000 1.063 23 R HN -0.121 nan 8.270 nan 0.000 0.511 24 V N 3.671 123.831 119.914 0.410 0.000 2.513 24 V HA 0.248 4.367 4.120 -0.001 0.000 0.299 24 V C 0.167 176.347 176.094 0.144 0.000 1.035 24 V CA -0.797 61.693 62.300 0.317 0.000 0.889 24 V CB 1.839 33.753 31.823 0.152 0.000 0.988 24 V HN 0.572 nan 8.190 nan 0.000 0.440 25 L N 5.827 126.987 121.223 -0.104 0.000 2.369 25 L HA 0.379 4.718 4.340 -0.001 0.000 0.279 25 L C -0.610 176.137 176.870 -0.205 0.000 1.108 25 L CA 0.104 54.642 54.840 -0.503 0.000 0.852 25 L CB 0.782 42.426 42.059 -0.691 0.000 1.169 25 L HN 0.550 nan 8.230 nan 0.000 0.452 26 M N 6.750 126.277 119.600 -0.123 0.000 2.134 26 M HA 0.414 4.893 4.480 -0.001 0.000 0.310 26 M C -0.595 175.820 176.300 0.192 0.000 0.966 26 M CA -0.438 54.904 55.300 0.070 0.000 0.922 26 M CB 1.626 34.305 32.600 0.132 0.000 1.537 26 M HN 0.387 nan 8.290 nan 0.000 0.424 27 L N 1.885 123.098 121.223 -0.017 0.000 2.352 27 L HA 0.528 4.868 4.340 -0.001 0.000 0.269 27 L C 0.311 176.957 176.870 -0.374 0.000 1.034 27 L CA -0.562 54.111 54.840 -0.280 0.000 0.806 27 L CB 1.304 42.898 42.059 -0.774 0.000 1.244 27 L HN 0.592 nan 8.230 nan 0.000 0.447 28 Q N 1.934 121.337 119.800 -0.661 0.000 2.322 28 Q HA 0.393 4.732 4.340 -0.001 0.000 0.265 28 Q C -0.998 174.774 176.000 -0.379 0.000 0.985 28 Q CA -0.799 54.389 55.803 -1.025 0.000 0.849 28 Q CB 1.491 29.178 28.738 -1.752 0.000 1.274 28 Q HN 0.515 nan 8.270 nan 0.000 0.449 29 R N 1.820 122.118 120.500 -0.337 0.000 2.490 29 R HA 0.098 4.437 4.340 -0.001 0.000 0.280 29 R C 1.302 177.455 176.300 -0.246 0.000 1.077 29 R CA 0.010 55.938 56.100 -0.287 0.000 1.065 29 R CB 0.756 30.888 30.300 -0.280 0.000 1.003 29 R HN 0.686 nan 8.270 nan 0.000 0.470 30 R N 1.008 121.362 120.500 -0.244 0.000 2.115 30 R HA -0.105 4.234 4.340 -0.001 0.000 0.226 30 R C 0.652 176.904 176.300 -0.080 0.000 1.100 30 R CA 1.777 57.790 56.100 -0.145 0.000 0.980 30 R CB -0.131 30.090 30.300 -0.132 0.000 0.875 30 R HN 0.631 nan 8.270 nan 0.000 0.445 31 D N -0.616 119.747 120.400 -0.061 0.000 2.305 31 D HA -0.060 4.579 4.640 -0.001 0.000 0.206 31 D C -0.161 176.182 176.300 0.072 0.000 0.974 31 D CA 0.282 54.296 54.000 0.023 0.000 0.871 31 D CB 0.124 40.961 40.800 0.062 0.000 0.947 31 D HN 0.195 nan 8.370 nan 0.000 0.516 32 D N -0.384 120.049 120.400 0.054 0.000 2.429 32 D HA 0.217 4.856 4.640 -0.001 0.000 0.255 32 D C -2.257 174.057 176.300 0.023 0.000 1.257 32 D CA -1.956 52.099 54.000 0.091 0.000 0.890 32 D CB 1.607 42.556 40.800 0.249 0.000 1.267 32 D HN -0.221 nan 8.370 nan 0.000 0.521 33 P HA -0.023 nan 4.420 nan 0.000 0.234 33 P C 0.430 177.698 177.300 -0.054 0.000 1.162 33 P CA 0.730 63.769 63.100 -0.102 0.000 0.759 33 P CB 0.399 32.062 31.700 -0.060 0.000 0.813 34 D N -2.196 118.224 120.400 0.034 0.000 2.354 34 D HA 0.010 4.650 4.640 -0.001 0.000 0.209 34 D C 0.129 176.560 176.300 0.218 0.000 1.015 34 D CA 0.271 54.344 54.000 0.122 0.000 0.867 34 D CB -0.056 40.769 40.800 0.041 0.000 0.933 34 D HN 0.129 nan 8.370 nan 0.000 0.520 35 F N 1.427 121.347 119.950 -0.049 0.000 2.350 35 F HA 0.282 4.809 4.527 -0.001 0.000 0.365 35 F C -0.903 174.844 175.800 -0.089 0.000 1.122 35 F CA -1.653 56.333 58.000 -0.022 0.000 1.139 35 F CB -0.022 38.949 39.000 -0.050 0.000 1.220 35 F HN -0.225 nan 8.300 nan 0.000 0.499 36 W N 6.057 127.585 121.300 0.380 0.000 2.520 36 W HA 0.600 5.260 4.660 -0.001 0.000 0.323 36 W C -0.606 176.015 176.519 0.169 0.000 1.062 36 W CA -0.323 57.116 57.345 0.157 0.000 1.215 36 W CB 1.347 30.848 29.460 0.067 0.000 1.340 36 W HN 0.534 nan 8.180 nan 0.000 0.516 37 Q N 0.524 120.437 119.800 0.188 0.000 2.590 37 Q HA 0.720 5.060 4.340 -0.001 0.000 0.295 37 Q C -0.781 175.204 176.000 -0.024 0.000 0.973 37 Q CA -1.041 54.801 55.803 0.065 0.000 0.768 37 Q CB 1.660 30.319 28.738 -0.132 0.000 1.479 37 Q HN 0.262 nan 8.270 nan 0.000 0.419 38 S N -0.126 115.552 115.700 -0.037 0.000 2.632 38 S HA 0.383 4.853 4.470 -0.001 0.000 0.267 38 S C -0.051 174.495 174.600 -0.090 0.000 1.193 38 S CA -0.708 57.450 58.200 -0.070 0.000 1.003 38 S CB 0.761 63.935 63.200 -0.043 0.000 1.073 38 S HN 0.425 nan 8.310 nan 0.000 0.553 39 V N 2.456 122.326 119.914 -0.074 0.000 2.479 39 V HA 0.320 4.439 4.120 -0.001 0.000 0.281 39 V C 0.694 176.791 176.094 0.005 0.000 1.031 39 V CA 0.095 62.366 62.300 -0.048 0.000 1.038 39 V CB -0.093 31.704 31.823 -0.043 0.000 0.981 39 V HN 1.031 nan 8.190 nan 0.000 0.478 40 T N 2.019 116.589 114.554 0.026 0.000 2.916 40 T HA 0.940 5.290 4.350 -0.001 0.000 0.292 40 T C -0.200 174.532 174.700 0.053 0.000 1.064 40 T CA -0.341 61.793 62.100 0.057 0.000 1.011 40 T CB 2.290 71.199 68.868 0.069 0.000 1.152 40 T HN 1.173 nan 8.240 nan 0.000 0.510 41 G N 0.190 109.029 108.800 0.065 0.000 2.442 41 G HA2 0.481 4.440 3.960 -0.001 0.000 0.296 41 G HA3 0.481 4.440 3.960 -0.001 0.000 0.296 41 G C -0.923 174.011 174.900 0.058 0.000 1.564 41 G CA -0.918 44.209 45.100 0.046 0.000 0.828 41 G HN 0.819 nan 8.290 nan 0.000 0.571 42 S N -0.830 114.900 115.700 0.050 0.000 2.579 42 S HA 0.334 4.803 4.470 -0.001 0.000 0.275 42 S C 0.654 175.275 174.600 0.034 0.000 1.345 42 S CA -0.402 57.831 58.200 0.055 0.000 1.031 42 S CB 1.491 64.719 63.200 0.045 0.000 0.892 42 S HN 0.743 nan 8.310 nan 0.000 0.529 43 V N 3.885 123.823 119.914 0.040 0.000 2.372 43 V HA 0.140 4.259 4.120 -0.001 0.000 0.261 43 V C 0.647 176.754 176.094 0.021 0.000 1.055 43 V CA -0.391 61.925 62.300 0.027 0.000 0.930 43 V CB 0.251 32.096 31.823 0.038 0.000 1.031 43 V HN 0.704 nan 8.190 nan 0.000 0.479 44 E N 2.872 123.078 120.200 0.010 0.000 2.422 44 E HA 0.058 4.407 4.350 -0.001 0.000 0.260 44 E C 0.240 176.846 176.600 0.010 0.000 1.108 44 E CA -0.202 56.203 56.400 0.008 0.000 0.943 44 E CB 0.602 30.302 29.700 -0.001 0.000 0.961 44 E HN 0.754 nan 8.360 nan 0.000 0.443 45 E N -0.176 120.031 120.200 0.011 0.000 2.417 45 E HA 0.193 4.543 4.350 -0.001 0.000 0.261 45 E C 0.534 177.138 176.600 0.006 0.000 1.000 45 E CA 1.010 57.416 56.400 0.010 0.000 0.919 45 E CB -0.037 29.670 29.700 0.011 0.000 0.955 45 E HN 0.629 nan 8.360 nan 0.000 0.455 46 G N 3.526 112.330 108.800 0.006 0.000 2.160 46 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 46 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 46 G C -0.266 174.634 174.900 0.001 0.000 1.022 46 G CA 0.489 45.591 45.100 0.003 0.000 0.741 46 G HN 0.714 nan 8.290 nan 0.000 0.508 47 E N -1.064 119.138 120.200 0.003 0.000 2.413 47 E HA 0.723 5.072 4.350 -0.001 0.000 0.277 47 E C 0.178 176.782 176.600 0.006 0.000 0.958 47 E CA -0.474 55.926 56.400 -0.000 0.000 0.779 47 E CB 0.918 30.613 29.700 -0.008 0.000 1.278 47 E HN 0.464 nan 8.360 nan 0.000 0.456 48 T N -1.749 112.808 114.554 0.007 0.000 2.814 48 T HA 0.559 4.908 4.350 -0.001 0.000 0.284 48 T C 1.205 175.919 174.700 0.023 0.000 0.998 48 T CA -0.119 61.994 62.100 0.022 0.000 0.935 48 T CB 1.213 70.099 68.868 0.030 0.000 1.167 48 T HN 0.643 nan 8.240 nan 0.000 0.545 49 A N 0.558 123.420 122.820 0.069 0.000 1.872 49 A HA 0.175 4.495 4.320 -0.001 0.000 0.214 49 A C -0.155 177.393 177.584 -0.060 0.000 1.187 49 A CA 0.924 53.020 52.037 0.099 0.000 0.614 49 A CB -1.947 17.217 19.000 0.274 0.000 0.826 49 A HN 0.705 nan 8.150 nan 0.000 0.442 50 P HA -0.182 nan 4.420 nan 0.000 0.215 50 P C 1.456 178.635 177.300 -0.201 0.000 1.157 50 P CA 1.507 64.502 63.100 -0.174 0.000 0.868 50 P CB -0.143 31.597 31.700 0.067 0.000 0.788 51 Q N -0.725 119.018 119.800 -0.094 0.000 2.096 51 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 51 Q C 2.248 178.185 176.000 -0.104 0.000 0.982 51 Q CA 1.709 57.464 55.803 -0.080 0.000 0.850 51 Q CB -0.761 27.953 28.738 -0.040 0.000 0.901 51 Q HN 0.176 nan 8.270 nan 0.000 0.422 52 A N 1.192 123.947 122.820 -0.109 0.000 1.877 52 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 52 A C 2.320 179.808 177.584 -0.160 0.000 1.186 52 A CA 1.641 53.617 52.037 -0.102 0.000 0.620 52 A CB -0.910 18.052 19.000 -0.062 0.000 0.822 52 A HN 0.412 nan 8.150 nan 0.000 0.443 53 A N -0.346 122.287 122.820 -0.312 0.000 1.859 53 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 53 A C 2.304 179.749 177.584 -0.232 0.000 1.198 53 A CA 2.112 53.912 52.037 -0.394 0.000 0.629 53 A CB -0.672 17.771 19.000 -0.927 0.000 0.830 53 A HN 0.540 nan 8.150 nan 0.000 0.446 54 M N -1.448 118.026 119.600 -0.209 0.000 2.073 54 M HA -0.213 4.266 4.480 -0.001 0.000 0.258 54 M C 2.475 178.724 176.300 -0.085 0.000 1.070 54 M CA 2.216 57.444 55.300 -0.120 0.000 1.103 54 M CB -0.421 32.122 32.600 -0.095 0.000 1.321 54 M HN 0.536 nan 8.290 nan 0.000 0.405 55 R N 0.364 120.816 120.500 -0.080 0.000 2.081 55 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 55 R C 1.929 178.202 176.300 -0.046 0.000 1.131 55 R CA 1.413 57.481 56.100 -0.054 0.000 0.960 55 R CB -0.085 30.187 30.300 -0.046 0.000 0.856 55 R HN 0.299 nan 8.270 nan 0.000 0.436 56 E N 0.180 120.348 120.200 -0.054 0.000 2.110 56 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 56 E C 2.029 178.611 176.600 -0.030 0.000 0.988 56 E CA 1.017 57.396 56.400 -0.035 0.000 0.804 56 E CB -0.130 29.549 29.700 -0.035 0.000 0.745 56 E HN 0.196 nan 8.360 nan 0.000 0.458 57 V N 1.388 121.274 119.914 -0.046 0.000 2.427 57 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 57 V C 2.518 178.594 176.094 -0.030 0.000 1.051 57 V CA 1.846 64.123 62.300 -0.040 0.000 1.048 57 V CB -0.336 31.459 31.823 -0.046 0.000 0.666 57 V HN 0.214 nan 8.190 nan 0.000 0.456 58 K N 0.072 120.454 120.400 -0.030 0.000 2.025 58 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 58 K C 2.074 178.664 176.600 -0.017 0.000 1.049 58 K CA 1.841 58.114 56.287 -0.024 0.000 0.933 58 K CB -0.098 32.386 32.500 -0.026 0.000 0.714 58 K HN 0.556 nan 8.250 nan 0.000 0.438 59 E N 0.314 120.506 120.200 -0.013 0.000 2.028 59 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 59 E C 2.096 178.706 176.600 0.017 0.000 0.988 59 E CA 1.319 57.717 56.400 -0.003 0.000 0.799 59 E CB 0.049 29.748 29.700 -0.003 0.000 0.755 59 E HN 0.369 nan 8.360 nan 0.000 0.447 60 E N 0.088 120.305 120.200 0.028 0.000 2.107 60 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 60 E C 1.647 178.284 176.600 0.061 0.000 0.982 60 E CA 1.456 57.901 56.400 0.074 0.000 0.809 60 E CB 0.472 30.218 29.700 0.076 0.000 0.756 60 E HN 0.208 nan 8.360 nan 0.000 0.459 61 V N -3.140 116.777 119.914 0.006 0.000 3.276 61 V HA 0.188 4.308 4.120 -0.001 0.000 0.319 61 V C -0.047 176.032 176.094 -0.026 0.000 1.476 61 V CA -0.356 61.934 62.300 -0.017 0.000 1.097 61 V CB 0.143 31.922 31.823 -0.073 0.000 0.988 61 V HN 0.006 nan 8.190 nan 0.000 0.473 62 T N 2.168 116.711 114.554 -0.019 0.000 3.287 62 T HA -0.192 4.158 4.350 -0.001 0.000 0.428 62 T C -0.299 174.389 174.700 -0.021 0.000 0.770 62 T CA 1.513 63.599 62.100 -0.023 0.000 2.165 62 T CB -1.789 67.061 68.868 -0.031 0.000 1.677 62 T HN 0.713 nan 8.240 nan 0.000 0.633 63 I N 1.129 121.688 120.570 -0.019 0.000 2.534 63 I HA 0.267 4.436 4.170 -0.001 0.000 0.286 63 I C -0.468 175.639 176.117 -0.016 0.000 1.094 63 I CA -0.780 60.512 61.300 -0.013 0.000 1.055 63 I CB 1.944 39.938 38.000 -0.008 0.000 1.225 63 I HN 0.113 nan 8.210 nan 0.000 0.435 64 D N 6.041 126.432 120.400 -0.014 0.000 2.411 64 D HA 0.193 4.832 4.640 -0.001 0.000 0.225 64 D C 1.077 177.368 176.300 -0.015 0.000 1.156 64 D CA -0.080 53.910 54.000 -0.016 0.000 0.874 64 D CB 1.648 42.440 40.800 -0.014 0.000 1.034 64 D HN 0.247 nan 8.370 nan 0.000 0.502 65 V N 3.857 123.759 119.914 -0.020 0.000 2.278 65 V HA -0.299 3.821 4.120 -0.001 0.000 0.251 65 V C 2.412 178.498 176.094 -0.014 0.000 1.062 65 V CA 1.553 63.842 62.300 -0.018 0.000 1.038 65 V CB -0.361 31.448 31.823 -0.025 0.000 0.646 65 V HN 0.503 nan 8.190 nan 0.000 0.447 66 V N 0.025 119.930 119.914 -0.015 0.000 2.307 66 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 66 V C 2.655 178.744 176.094 -0.009 0.000 1.045 66 V CA 1.949 64.242 62.300 -0.011 0.000 1.024 66 V CB -1.204 30.612 31.823 -0.012 0.000 0.651 66 V HN 0.562 nan 8.190 nan 0.000 0.449 67 A N -0.249 122.566 122.820 -0.010 0.000 1.930 67 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 67 A C 2.030 179.611 177.584 -0.006 0.000 1.175 67 A CA 1.586 53.619 52.037 -0.007 0.000 0.627 67 A CB -0.391 18.605 19.000 -0.008 0.000 0.815 67 A HN 0.636 nan 8.150 nan 0.000 0.443 68 E N -0.854 119.342 120.200 -0.007 0.000 2.476 68 E HA 0.091 4.440 4.350 -0.001 0.000 0.191 68 E C -0.409 176.187 176.600 -0.008 0.000 1.064 68 E CA -0.135 56.262 56.400 -0.005 0.000 0.866 68 E CB 0.065 29.763 29.700 -0.005 0.000 0.952 68 E HN 0.564 nan 8.360 nan 0.000 0.492 69 Q N 0.495 120.291 119.800 -0.008 0.000 2.447 69 Q HA -0.193 4.147 4.340 -0.001 0.000 0.348 69 Q C -1.119 174.875 176.000 -0.011 0.000 1.421 69 Q CA 0.479 56.278 55.803 -0.007 0.000 0.978 69 Q CB -1.121 27.614 28.738 -0.006 0.000 1.191 69 Q HN 0.302 nan 8.270 nan 0.000 0.371 70 L N -0.811 120.405 121.223 -0.012 0.000 2.313 70 L HA 0.628 4.968 4.340 -0.001 0.000 0.268 70 L C 0.465 177.330 176.870 -0.007 0.000 1.010 70 L CA -1.002 53.828 54.840 -0.016 0.000 0.814 70 L CB 1.874 43.920 42.059 -0.022 0.000 1.304 70 L HN -0.029 nan 8.230 nan 0.000 0.441 71 T N 2.454 117.004 114.554 -0.006 0.000 2.781 71 T HA 0.327 4.677 4.350 -0.001 0.000 0.305 71 T C -0.347 174.370 174.700 0.030 0.000 1.001 71 T CA -0.251 61.857 62.100 0.012 0.000 0.950 71 T CB 0.638 69.514 68.868 0.013 0.000 0.955 71 T HN 0.189 nan 8.240 nan 0.000 0.471 72 L N 6.232 127.483 121.223 0.046 0.000 2.334 72 L HA 0.433 4.772 4.340 -0.001 0.000 0.286 72 L C -0.303 176.658 176.870 0.152 0.000 1.108 72 L CA -0.140 54.754 54.840 0.089 0.000 0.875 72 L CB -0.443 41.648 42.059 0.053 0.000 1.246 72 L HN 0.585 nan 8.230 nan 0.000 0.439 73 I N 3.885 124.539 120.570 0.140 0.000 2.533 73 I HA 0.047 4.216 4.170 -0.001 0.000 0.284 73 I C 0.504 176.683 176.117 0.103 0.000 1.109 73 I CA -0.061 61.297 61.300 0.097 0.000 1.412 73 I CB 0.450 38.481 38.000 0.052 0.000 1.396 73 I HN 0.504 nan 8.210 nan 0.000 0.543 74 D N 6.105 126.505 120.400 0.000 0.000 2.359 74 D HA 0.020 4.659 4.640 -0.001 0.000 0.250 74 D C 0.536 176.647 176.300 -0.315 0.000 1.264 74 D CA -0.012 53.821 54.000 -0.279 0.000 0.911 74 D CB 0.898 41.581 40.800 -0.195 0.000 1.056 74 D HN 0.599 nan 8.370 nan 0.000 0.499 75 c N 3.317 121.663 118.600 -0.423 0.000 2.539 75 c HA 0.020 4.590 4.570 -0.001 0.000 0.271 75 c C 1.294 175.137 174.090 -0.413 0.000 1.412 75 c CA 0.056 56.076 56.329 -0.515 0.000 1.729 75 c CB -1.554 40.623 42.510 -0.554 0.000 1.739 75 c HN 0.730 nan 8.230 nan 0.000 0.570 76 Q N -0.496 119.100 119.800 -0.340 0.000 2.434 76 Q HA -0.232 4.107 4.340 -0.001 0.000 0.299 76 Q C -0.273 175.616 176.000 -0.185 0.000 1.286 76 Q CA 0.665 56.329 55.803 -0.231 0.000 0.872 76 Q CB -0.656 27.999 28.738 -0.138 0.000 1.193 76 Q HN 0.609 nan 8.270 nan 0.000 0.466 77 R N -0.445 119.893 120.500 -0.271 0.000 2.621 77 R HA 0.538 4.877 4.340 -0.001 0.000 0.292 77 R C -0.942 174.988 176.300 -0.617 0.000 0.969 77 R CA -0.201 55.632 56.100 -0.444 0.000 0.887 77 R CB 1.924 31.819 30.300 -0.675 0.000 1.180 77 R HN -0.055 nan 8.270 nan 0.000 0.450 78 T N 2.562 116.821 114.554 -0.492 0.000 2.840 78 T HA 0.519 4.869 4.350 -0.001 0.000 0.287 78 T C -0.697 173.786 174.700 -0.362 0.000 0.991 78 T CA -0.708 61.148 62.100 -0.407 0.000 0.964 78 T CB 1.154 69.889 68.868 -0.221 0.000 0.954 78 T HN 0.383 nan 8.240 nan 0.000 0.438 79 V N 0.614 120.325 119.914 -0.338 0.000 3.113 79 V HA 0.817 4.937 4.120 -0.001 0.000 0.316 79 V C -0.647 175.394 176.094 -0.087 0.000 1.125 79 V CA -0.999 61.231 62.300 -0.116 0.000 1.026 79 V CB 2.241 34.071 31.823 0.012 0.000 1.080 79 V HN 0.850 nan 8.190 nan 0.000 0.444 80 E N 1.045 121.259 120.200 0.024 0.000 2.272 80 E HA 0.669 5.019 4.350 -0.001 0.000 0.269 80 E C -1.996 174.671 176.600 0.112 0.000 0.877 80 E CA -0.588 55.749 56.400 -0.105 0.000 0.755 80 E CB 2.321 31.975 29.700 -0.078 0.000 1.192 80 E HN 0.756 nan 8.360 nan 0.000 0.422 81 F N 0.563 120.558 119.950 0.075 0.000 2.626 81 F HA 0.517 5.044 4.527 -0.001 0.000 0.311 81 F C -0.501 175.291 175.800 -0.012 0.000 1.088 81 F CA -1.468 56.615 58.000 0.137 0.000 0.949 81 F CB 0.631 39.730 39.000 0.164 0.000 1.322 81 F HN 0.208 nan 8.300 nan 0.000 0.461 82 E N 1.815 122.191 120.200 0.293 0.000 2.376 82 E HA 0.302 4.651 4.350 -0.001 0.000 0.266 82 E C -0.534 176.134 176.600 0.114 0.000 1.009 82 E CA 0.048 56.517 56.400 0.115 0.000 0.902 82 E CB 0.323 30.060 29.700 0.061 0.000 0.972 82 E HN 0.587 nan 8.360 nan 0.000 0.439 83 I N 4.490 125.064 120.570 0.006 0.000 2.634 83 I HA 0.028 4.197 4.170 -0.001 0.000 0.284 83 I C 0.220 176.282 176.117 -0.091 0.000 1.124 83 I CA -0.405 60.866 61.300 -0.047 0.000 1.417 83 I CB 0.267 38.153 38.000 -0.190 0.000 1.396 83 I HN 0.464 nan 8.210 nan 0.000 0.571 84 F N 4.558 124.488 119.950 -0.033 0.000 2.590 84 F HA -0.057 4.469 4.527 -0.001 0.000 0.389 84 F C 1.882 177.545 175.800 -0.229 0.000 1.049 84 F CA 0.514 58.406 58.000 -0.179 0.000 1.199 84 F CB -0.099 38.674 39.000 -0.379 0.000 1.058 84 F HN 0.533 nan 8.300 nan 0.000 0.556 85 S N 1.758 117.537 115.700 0.132 0.000 2.399 85 S HA -0.298 4.171 4.470 -0.001 0.000 0.235 85 S C 1.926 176.602 174.600 0.127 0.000 1.063 85 S CA 2.018 60.298 58.200 0.132 0.000 1.070 85 S CB -0.619 62.703 63.200 0.203 0.000 0.904 85 S HN 0.770 nan 8.310 nan 0.000 0.456 86 H N -0.456 118.713 119.070 0.165 0.000 2.547 86 H HA 0.268 4.823 4.556 -0.001 0.000 0.266 86 H C 1.139 176.538 175.328 0.118 0.000 0.988 86 H CA 0.390 56.538 56.048 0.166 0.000 1.147 86 H CB -0.239 29.604 29.762 0.135 0.000 1.365 86 H HN 0.391 nan 8.280 nan 0.000 0.589 87 L N -0.067 121.043 121.223 -0.189 0.000 2.966 87 L HA 0.256 4.595 4.340 -0.001 0.000 0.262 87 L C 2.487 179.172 176.870 -0.309 0.000 1.165 87 L CA -0.156 54.505 54.840 -0.299 0.000 0.978 87 L CB 0.330 42.373 42.059 -0.027 0.000 1.337 87 L HN 0.031 nan 8.230 nan 0.000 0.563 88 R N 0.952 121.368 120.500 -0.140 0.000 2.120 88 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 88 R C 2.304 178.666 176.300 0.104 0.000 1.123 88 R CA 1.812 57.939 56.100 0.045 0.000 0.975 88 R CB -0.275 30.051 30.300 0.042 0.000 0.866 88 R HN 0.602 nan 8.270 nan 0.000 0.446 89 H N -0.897 118.292 119.070 0.198 0.000 2.492 89 H HA -0.071 4.484 4.556 -0.001 0.000 0.296 89 H C 0.934 176.383 175.328 0.202 0.000 1.095 89 H CA 0.641 56.794 56.048 0.174 0.000 1.281 89 H CB -0.179 29.666 29.762 0.137 0.000 1.374 89 H HN 0.054 nan 8.280 nan 0.000 0.545 90 R N 0.305 120.879 120.500 0.124 0.000 2.323 90 R HA 0.069 4.408 4.340 -0.001 0.000 0.198 90 R C -0.395 175.885 176.300 -0.033 0.000 0.988 90 R CA 0.139 56.289 56.100 0.083 0.000 1.041 90 R CB -0.293 29.929 30.300 -0.130 0.000 0.926 90 R HN 0.406 nan 8.270 nan 0.000 0.476 91 Y N -0.329 120.053 120.300 0.137 0.000 2.468 91 Y HA 0.470 5.020 4.550 -0.001 0.000 0.342 91 Y C 0.436 176.118 175.900 -0.364 0.000 1.021 91 Y CA -1.283 56.809 58.100 -0.012 0.000 1.079 91 Y CB 1.179 39.612 38.460 -0.046 0.000 1.226 91 Y HN -0.053 nan 8.280 nan 0.000 0.460 92 A N 4.061 126.503 122.820 -0.630 0.000 2.587 92 A HA 0.149 4.468 4.320 -0.001 0.000 0.233 92 A C -2.459 174.892 177.584 -0.389 0.000 1.049 92 A CA -0.906 50.535 52.037 -0.992 0.000 0.754 92 A CB -0.702 17.957 19.000 -0.569 0.000 0.977 92 A HN 0.480 nan 8.150 nan 0.000 0.509 93 P HA 0.190 nan 4.420 nan 0.000 0.261 93 P C 1.154 178.406 177.300 -0.081 0.000 1.173 93 P CA 1.957 64.990 63.100 -0.111 0.000 0.760 93 P CB 0.440 32.101 31.700 -0.064 0.000 0.783 94 G N 1.389 110.162 108.800 -0.046 0.000 2.268 94 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.240 94 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.240 94 G C 0.108 174.978 174.900 -0.050 0.000 1.010 94 G CA -0.108 44.969 45.100 -0.039 0.000 0.618 94 G HN 0.547 nan 8.290 nan 0.000 0.516 95 V N 2.676 122.552 119.914 -0.063 0.000 2.446 95 V HA 0.454 4.573 4.120 -0.001 0.000 0.276 95 V C 1.575 177.602 176.094 -0.112 0.000 1.030 95 V CA 1.580 63.829 62.300 -0.084 0.000 1.033 95 V CB 0.963 32.750 31.823 -0.060 0.000 0.993 95 V HN 0.847 nan 8.190 nan 0.000 0.477 96 T N 2.268 116.746 114.554 -0.127 0.000 2.958 96 T HA 0.280 4.629 4.350 -0.001 0.000 0.256 96 T C 0.625 175.226 174.700 -0.165 0.000 0.983 96 T CA -0.294 61.731 62.100 -0.125 0.000 0.924 96 T CB 0.409 69.240 68.868 -0.061 0.000 1.136 96 T HN 0.474 nan 8.240 nan 0.000 0.506 97 R N 1.418 121.802 120.500 -0.194 0.000 2.637 97 R HA 0.653 4.993 4.340 -0.001 0.000 0.291 97 R C -1.440 174.663 176.300 -0.328 0.000 0.963 97 R CA -0.631 55.341 56.100 -0.214 0.000 0.901 97 R CB 1.673 31.887 30.300 -0.142 0.000 1.160 97 R HN 0.257 nan 8.270 nan 0.000 0.457 98 N N -0.170 118.241 118.700 -0.480 0.000 2.269 98 N HA 0.282 5.021 4.740 -0.001 0.000 0.304 98 N C -1.526 173.596 175.510 -0.646 0.000 1.072 98 N CA -0.259 52.439 53.050 -0.586 0.000 0.802 98 N CB 2.081 40.150 38.487 -0.698 0.000 1.348 98 N HN 0.308 nan 8.380 nan 0.000 0.484 99 T N 1.761 116.085 114.554 -0.383 0.000 2.770 99 T HA 0.275 4.625 4.350 -0.001 0.000 0.283 99 T C -1.179 173.406 174.700 -0.192 0.000 0.988 99 T CA -0.426 61.509 62.100 -0.274 0.000 0.957 99 T CB 0.590 69.364 68.868 -0.157 0.000 0.930 99 T HN 0.514 nan 8.240 nan 0.000 0.443 100 E N 2.629 122.732 120.200 -0.162 0.000 2.224 100 E HA 0.509 4.859 4.350 -0.001 0.000 0.265 100 E C -1.164 175.440 176.600 0.006 0.000 0.878 100 E CA -0.597 55.813 56.400 0.017 0.000 0.759 100 E CB 1.176 30.991 29.700 0.190 0.000 1.164 100 E HN 0.421 nan 8.360 nan 0.000 0.414 101 S N 3.635 119.398 115.700 0.104 0.000 2.475 101 S HA 0.446 4.915 4.470 -0.001 0.000 0.298 101 S C -1.146 173.636 174.600 0.303 0.000 1.119 101 S CA -0.766 57.457 58.200 0.038 0.000 1.085 101 S CB 0.445 63.671 63.200 0.043 0.000 1.028 101 S HN 0.388 nan 8.310 nan 0.000 0.489 102 W N 2.525 123.777 121.300 -0.081 0.000 2.438 102 W HA 0.623 5.282 4.660 -0.001 0.000 0.324 102 W C -0.836 175.505 176.519 -0.296 0.000 1.119 102 W CA -1.418 55.892 57.345 -0.059 0.000 1.221 102 W CB -0.108 29.319 29.460 -0.056 0.000 1.253 102 W HN 0.426 nan 8.180 nan 0.000 0.555 103 F N 1.787 121.837 119.950 0.167 0.000 2.569 103 F HA 0.438 4.964 4.527 -0.001 0.000 0.312 103 F C -0.105 175.718 175.800 0.037 0.000 1.109 103 F CA -1.093 56.942 58.000 0.058 0.000 0.919 103 F CB 1.315 40.345 39.000 0.050 0.000 1.211 103 F HN 0.247 nan 8.300 nan 0.000 0.446 104 c N 2.553 121.259 118.600 0.176 0.000 2.456 104 c HA 0.928 5.497 4.570 -0.001 0.000 0.325 104 c C -0.780 173.428 174.090 0.197 0.000 1.217 104 c CA -1.144 55.296 56.329 0.186 0.000 1.687 104 c CB 0.931 43.528 42.510 0.145 0.000 2.270 104 c HN 0.827 nan 8.230 nan 0.000 0.499 105 L N 2.585 123.922 121.223 0.189 0.000 2.441 105 L HA 0.752 5.091 4.340 -0.001 0.000 0.270 105 L C -0.221 176.577 176.870 -0.120 0.000 0.973 105 L CA -0.327 54.548 54.840 0.058 0.000 0.842 105 L CB 1.260 43.348 42.059 0.048 0.000 1.239 105 L HN 1.063 nan 8.230 nan 0.000 0.406 106 A N 6.350 129.003 122.820 -0.277 0.000 2.253 106 A HA 0.677 4.996 4.320 -0.001 0.000 0.316 106 A C -0.606 176.790 177.584 -0.315 0.000 1.327 106 A CA -0.491 51.171 52.037 -0.625 0.000 0.917 106 A CB 0.118 18.734 19.000 -0.640 0.000 1.162 106 A HN 0.759 nan 8.150 nan 0.000 0.535 107 L N 4.545 125.617 121.223 -0.251 0.000 2.395 107 L HA 0.292 4.631 4.340 -0.001 0.000 0.269 107 L C -1.037 175.710 176.870 -0.205 0.000 1.133 107 L CA -1.824 52.932 54.840 -0.139 0.000 0.812 107 L CB 1.251 43.301 42.059 -0.015 0.000 1.125 107 L HN 0.537 nan 8.230 nan 0.000 0.452 108 P HA -0.122 nan 4.420 nan 0.000 0.216 108 P C 0.051 176.965 177.300 -0.642 0.000 1.153 108 P CA 1.590 64.443 63.100 -0.411 0.000 0.848 108 P CB 0.239 31.702 31.700 -0.395 0.000 0.787 109 H N -1.445 117.557 119.070 -0.114 0.000 2.946 109 H HA 0.321 4.876 4.556 -0.001 0.000 0.365 109 H C 0.134 175.295 175.328 -0.278 0.000 1.197 109 H CA -0.850 55.096 56.048 -0.169 0.000 1.131 109 H CB 1.236 30.922 29.762 -0.128 0.000 1.849 109 H HN -0.004 nan 8.280 nan 0.000 0.555 110 E N 1.698 121.698 120.200 -0.334 0.000 2.415 110 E HA 0.184 4.534 4.350 -0.001 0.000 0.262 110 E C 0.426 176.854 176.600 -0.287 0.000 1.038 110 E CA 0.029 55.957 56.400 -0.787 0.000 0.921 110 E CB 1.311 30.384 29.700 -1.047 0.000 0.950 110 E HN 0.495 nan 8.360 nan 0.000 0.438 111 R N 0.446 120.920 120.500 -0.045 0.000 2.817 111 R HA 0.207 4.546 4.340 -0.001 0.000 0.268 111 R C -0.962 175.531 176.300 0.321 0.000 1.027 111 R CA -1.027 55.157 56.100 0.140 0.000 0.928 111 R CB 0.896 31.271 30.300 0.125 0.000 1.228 111 R HN 0.462 nan 8.270 nan 0.000 0.469 112 Q N 2.005 121.938 119.800 0.222 0.000 2.332 112 Q HA 0.261 4.600 4.340 -0.001 0.000 0.263 112 Q C -0.433 175.584 176.000 0.028 0.000 0.979 112 Q CA -0.301 55.643 55.803 0.235 0.000 0.885 112 Q CB 0.908 29.768 28.738 0.205 0.000 1.218 112 Q HN 0.383 nan 8.270 nan 0.000 0.405 113 I N 2.962 123.360 120.570 -0.287 0.000 2.404 113 I HA 0.172 4.341 4.170 -0.001 0.000 0.293 113 I C -0.216 175.832 176.117 -0.116 0.000 0.992 113 I CA -1.051 60.028 61.300 -0.369 0.000 1.149 113 I CB 1.884 39.387 38.000 -0.829 0.000 1.315 113 I HN 0.510 nan 8.210 nan 0.000 0.446 114 V N 7.181 127.042 119.914 -0.089 0.000 2.174 114 V HA 0.124 4.243 4.120 -0.001 0.000 0.259 114 V C 0.121 176.134 176.094 -0.135 0.000 1.261 114 V CA -0.603 61.605 62.300 -0.153 0.000 1.137 114 V CB -1.319 30.437 31.823 -0.111 0.000 1.290 114 V HN 0.491 nan 8.190 nan 0.000 0.486 115 F N 1.358 121.292 119.950 -0.027 0.000 2.518 115 F HA 0.505 5.032 4.527 -0.001 0.000 0.359 115 F C 1.256 177.076 175.800 0.034 0.000 1.118 115 F CA 0.042 58.043 58.000 0.002 0.000 1.287 115 F CB 0.341 39.363 39.000 0.037 0.000 1.132 115 F HN 0.324 nan 8.300 nan 0.000 0.587 116 T N -2.095 112.554 114.554 0.157 0.000 2.964 116 T HA 0.243 4.593 4.350 -0.001 0.000 0.249 116 T C 0.877 175.641 174.700 0.106 0.000 1.000 116 T CA 0.347 62.480 62.100 0.055 0.000 0.992 116 T CB -0.165 68.713 68.868 0.016 0.000 1.087 116 T HN 0.690 nan 8.240 nan 0.000 0.489 117 E N -0.278 120.025 120.200 0.172 0.000 2.511 117 E HA 0.252 4.601 4.350 -0.001 0.000 0.209 117 E C -0.355 176.191 176.600 -0.089 0.000 0.986 117 E CA -0.152 56.261 56.400 0.023 0.000 0.974 117 E CB 0.523 30.192 29.700 -0.052 0.000 1.030 117 E HN 0.586 nan 8.360 nan 0.000 0.490 118 H N -1.027 118.111 119.070 0.114 0.000 2.676 118 H HA 0.209 4.764 4.556 -0.001 0.000 0.352 118 H C 0.420 175.742 175.328 -0.009 0.000 1.193 118 H CA -0.667 55.357 56.048 -0.040 0.000 1.243 118 H CB 1.170 30.818 29.762 -0.189 0.000 1.751 118 H HN -0.112 nan 8.280 nan 0.000 0.567 119 L N 0.243 121.403 121.223 -0.104 0.000 2.162 119 L HA 0.385 4.725 4.340 -0.001 0.000 0.205 119 L C 0.608 177.294 176.870 -0.307 0.000 1.086 119 L CA 1.237 56.012 54.840 -0.108 0.000 0.778 119 L CB -0.488 41.470 42.059 -0.167 0.000 0.928 119 L HN 0.743 nan 8.230 nan 0.000 0.446 120 A N -2.233 120.180 122.820 -0.679 0.000 2.601 120 A HA 0.584 4.903 4.320 -0.001 0.000 0.291 120 A C -1.884 175.348 177.584 -0.586 0.000 1.075 120 A CA -0.526 51.070 52.037 -0.734 0.000 0.671 120 A CB 0.710 19.580 19.000 -0.217 0.000 1.277 120 A HN 0.117 nan 8.150 nan 0.000 0.417 121 Y N -0.629 119.415 120.300 -0.427 0.000 2.536 121 Y HA 0.879 5.429 4.550 -0.001 0.000 0.347 121 Y C -0.605 175.299 175.900 0.006 0.000 1.000 121 Y CA -1.018 56.978 58.100 -0.174 0.000 1.051 121 Y CB 1.645 39.932 38.460 -0.288 0.000 1.259 121 Y HN 0.640 nan 8.280 nan 0.000 0.468 122 K N 2.494 122.924 120.400 0.050 0.000 2.422 122 K HA 0.342 4.662 4.320 -0.001 0.000 0.251 122 K C -2.127 174.448 176.600 -0.041 0.000 0.933 122 K CA -0.636 55.610 56.287 -0.068 0.000 0.798 122 K CB 1.819 34.195 32.500 -0.207 0.000 1.238 122 K HN 0.829 nan 8.250 nan 0.000 0.428 123 W N 4.605 125.966 121.300 0.101 0.000 2.308 123 W HA 0.377 5.036 4.660 -0.001 0.000 0.311 123 W C -0.451 176.086 176.519 0.029 0.000 1.088 123 W CA -0.490 56.914 57.345 0.099 0.000 1.309 123 W CB 0.561 30.095 29.460 0.123 0.000 1.229 123 W HN 0.154 nan 8.180 nan 0.000 0.427 124 L N 3.049 124.400 121.223 0.213 0.000 2.322 124 L HA 0.408 4.747 4.340 -0.001 0.000 0.269 124 L C 0.158 177.102 176.870 0.123 0.000 1.012 124 L CA -1.338 53.563 54.840 0.102 0.000 0.815 124 L CB 1.428 43.483 42.059 -0.005 0.000 1.295 124 L HN 0.384 nan 8.230 nan 0.000 0.438 125 D N 0.466 120.909 120.400 0.073 0.000 2.399 125 D HA 0.197 4.836 4.640 -0.001 0.000 0.241 125 D C 0.901 177.226 176.300 0.042 0.000 1.133 125 D CA 0.011 54.048 54.000 0.061 0.000 0.890 125 D CB 1.281 42.102 40.800 0.036 0.000 1.201 125 D HN 0.594 nan 8.370 nan 0.000 0.432 126 A N 2.835 125.678 122.820 0.037 0.000 1.873 126 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 126 A C -0.231 177.351 177.584 -0.003 0.000 1.193 126 A CA 1.499 53.543 52.037 0.012 0.000 0.629 126 A CB -1.828 17.162 19.000 -0.016 0.000 0.826 126 A HN 0.657 nan 8.150 nan 0.000 0.447 127 P HA -0.180 nan 4.420 nan 0.000 0.216 127 P C 1.749 179.042 177.300 -0.012 0.000 1.153 127 P CA 2.147 65.241 63.100 -0.009 0.000 0.858 127 P CB -0.168 31.527 31.700 -0.008 0.000 0.789 128 A N -0.192 122.619 122.820 -0.015 0.000 1.902 128 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 128 A C 2.330 179.890 177.584 -0.040 0.000 1.181 128 A CA 2.145 54.163 52.037 -0.032 0.000 0.623 128 A CB -1.622 17.356 19.000 -0.037 0.000 0.818 128 A HN 0.188 nan 8.150 nan 0.000 0.443 129 A N 0.124 122.931 122.820 -0.023 0.000 1.859 129 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 129 A C 2.567 180.149 177.584 -0.003 0.000 1.198 129 A CA 2.713 54.741 52.037 -0.015 0.000 0.629 129 A CB -1.317 17.688 19.000 0.010 0.000 0.830 129 A HN 1.223 nan 8.150 nan 0.000 0.446 130 A N -0.508 122.311 122.820 -0.003 0.000 1.940 130 A HA 0.098 4.418 4.320 -0.001 0.000 0.219 130 A C 2.468 180.061 177.584 0.015 0.000 1.176 130 A CA 2.370 54.410 52.037 0.005 0.000 0.631 130 A CB -0.971 18.028 19.000 -0.002 0.000 0.814 130 A HN 1.198 nan 8.150 nan 0.000 0.446 131 A N -0.796 122.024 122.820 0.001 0.000 1.968 131 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 131 A C 2.157 179.740 177.584 -0.002 0.000 1.169 131 A CA 1.240 53.276 52.037 -0.001 0.000 0.638 131 A CB -0.418 18.573 19.000 -0.014 0.000 0.812 131 A HN 0.499 nan 8.150 nan 0.000 0.446 132 L N -0.475 120.739 121.223 -0.014 0.000 2.044 132 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 132 L C 1.625 178.535 176.870 0.066 0.000 1.075 132 L CA 1.531 56.359 54.840 -0.021 0.000 0.747 132 L CB -0.491 41.510 42.059 -0.097 0.000 0.903 132 L HN 0.436 nan 8.230 nan 0.000 0.435 133 T N -0.302 114.315 114.554 0.106 0.000 2.932 133 T HA -0.057 4.292 4.350 -0.001 0.000 0.312 133 T C 1.051 175.796 174.700 0.075 0.000 1.071 133 T CA 0.069 62.277 62.100 0.180 0.000 1.128 133 T CB 0.804 69.791 68.868 0.200 0.000 0.984 133 T HN 0.209 nan 8.240 nan 0.000 0.549 134 K N 2.174 122.539 120.400 -0.057 0.000 2.365 134 K HA 0.067 4.386 4.320 -0.001 0.000 0.197 134 K C 0.925 177.508 176.600 -0.028 0.000 1.042 134 K CA 0.056 56.198 56.287 -0.241 0.000 0.987 134 K CB 0.186 32.218 32.500 -0.779 0.000 0.779 134 K HN 0.501 nan 8.250 nan 0.000 0.484 135 S N 1.718 117.443 115.700 0.040 0.000 2.448 135 S HA 0.027 4.496 4.470 -0.001 0.000 0.279 135 S C 1.158 175.752 174.600 -0.011 0.000 1.195 135 S CA -0.920 57.313 58.200 0.056 0.000 1.051 135 S CB 0.197 63.508 63.200 0.185 0.000 0.948 135 S HN 0.446 nan 8.310 nan 0.000 0.493 136 W N 4.987 126.257 121.300 -0.050 0.000 2.402 136 W HA -0.082 4.578 4.660 -0.000 0.000 0.286 136 W C 1.357 177.898 176.519 0.037 0.000 1.221 136 W CA 0.976 58.318 57.345 -0.006 0.000 1.257 136 W CB -1.556 27.902 29.460 -0.003 0.000 1.120 136 W HN 0.787 nan 8.180 nan 0.000 0.551 137 S N 1.091 116.335 115.700 -0.760 0.000 2.345 137 S HA -0.258 4.212 4.470 -0.001 0.000 0.220 137 S C 1.662 176.053 174.600 -0.347 0.000 1.031 137 S CA 1.379 59.276 58.200 -0.505 0.000 0.996 137 S CB -1.373 61.581 63.200 -0.410 0.000 0.882 137 S HN 0.437 nan 8.310 nan 0.000 0.445 138 N N 1.432 119.953 118.700 -0.299 0.000 2.094 138 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 138 N C 2.178 177.575 175.510 -0.189 0.000 1.023 138 N CA 1.185 54.082 53.050 -0.256 0.000 0.857 138 N CB -0.139 38.309 38.487 -0.064 0.000 1.013 138 N HN 0.446 nan 8.380 nan 0.000 0.426 139 R N 0.770 121.229 120.500 -0.069 0.000 2.081 139 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 139 R C 2.181 178.475 176.300 -0.010 0.000 1.131 139 R CA 1.612 57.713 56.100 0.001 0.000 0.960 139 R CB -0.158 30.195 30.300 0.087 0.000 0.856 139 R HN 0.383 nan 8.270 nan 0.000 0.436 140 Q N -0.546 119.268 119.800 0.023 0.000 2.123 140 Q HA -0.049 4.291 4.340 -0.001 0.000 0.199 140 Q C 1.934 177.881 176.000 -0.087 0.000 0.966 140 Q CA 1.256 57.112 55.803 0.089 0.000 0.845 140 Q CB 0.023 28.995 28.738 0.389 0.000 0.907 140 Q HN 0.469 nan 8.270 nan 0.000 0.439 141 A N 0.583 123.108 122.820 -0.492 0.000 1.902 141 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 141 A C 1.912 179.416 177.584 -0.133 0.000 1.181 141 A CA 1.288 52.972 52.037 -0.588 0.000 0.623 141 A CB -0.600 17.704 19.000 -1.159 0.000 0.818 141 A HN 0.433 nan 8.150 nan 0.000 0.443 142 I N -0.627 119.852 120.570 -0.152 0.000 2.394 142 I HA -0.210 3.959 4.170 -0.001 0.000 0.251 142 I C 2.470 178.538 176.117 -0.081 0.000 1.136 142 I CA 1.273 62.520 61.300 -0.089 0.000 1.425 142 I CB -0.328 37.629 38.000 -0.070 0.000 1.079 142 I HN 0.417 nan 8.210 nan 0.000 0.425 143 E N 0.437 120.593 120.200 -0.073 0.000 2.028 143 E HA -0.256 4.094 4.350 -0.001 0.000 0.191 143 E C 2.225 178.744 176.600 -0.135 0.000 0.988 143 E CA 1.098 57.454 56.400 -0.073 0.000 0.799 143 E CB -0.089 29.591 29.700 -0.034 0.000 0.755 143 E HN 0.468 nan 8.360 nan 0.000 0.447 144 Q N -0.521 119.156 119.800 -0.204 0.000 2.061 144 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 144 Q C 1.232 176.840 176.000 -0.654 0.000 0.984 144 Q CA 1.606 57.099 55.803 -0.516 0.000 0.846 144 Q CB 0.058 28.321 28.738 -0.792 0.000 0.902 144 Q HN 0.226 nan 8.270 nan 0.000 0.421 145 F N -2.400 117.531 119.950 -0.032 0.000 2.682 145 F HA 0.161 4.688 4.527 -0.001 0.000 0.308 145 F C 1.046 176.722 175.800 -0.207 0.000 1.093 145 F CA -0.201 57.761 58.000 -0.064 0.000 1.244 145 F CB 0.777 39.773 39.000 -0.006 0.000 1.052 145 F HN -0.129 nan 8.300 nan 0.000 0.573 146 V N -0.566 119.271 119.914 -0.129 0.000 3.097 146 V HA 0.005 4.124 4.120 -0.001 0.000 0.223 146 V C 2.105 178.110 176.094 -0.148 0.000 1.199 146 V CA 0.374 62.505 62.300 -0.282 0.000 1.260 146 V CB -0.263 31.342 31.823 -0.364 0.000 1.155 146 V HN 0.044 nan 8.190 nan 0.000 0.509 147 I N 0.341 120.849 120.570 -0.103 0.000 2.315 147 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 147 I C 1.218 177.297 176.117 -0.062 0.000 1.125 147 I CA 1.213 62.474 61.300 -0.065 0.000 1.392 147 I CB -0.397 37.571 38.000 -0.053 0.000 1.065 147 I HN 0.546 nan 8.210 nan 0.000 0.424 148 N N 0.000 118.647 118.700 -0.088 0.000 1.763 148 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 148 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 148 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667