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 3cx5_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.578 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.728 29.700 0.046 0.000 0.812 2 V N 1.876 121.680 119.914 -0.184 0.000 2.546 2 V HA 0.489 4.609 4.120 0.000 0.000 0.284 2 V C -0.132 175.781 176.094 -0.300 0.000 1.050 2 V CA -0.317 61.764 62.300 -0.366 0.000 0.981 2 V CB 1.060 32.315 31.823 -0.947 0.000 0.990 2 V HN 0.516 nan 8.190 nan 0.000 0.474 3 K N 4.186 124.514 120.400 -0.121 0.000 2.513 3 K HA 0.579 4.899 4.320 0.000 0.000 0.251 3 K C -1.740 174.886 176.600 0.043 0.000 0.939 3 K CA -0.704 55.576 56.287 -0.010 0.000 0.793 3 K CB 2.506 35.018 32.500 0.020 0.000 1.241 3 K HN 0.380 nan 8.250 nan 0.000 0.431 4 L N 2.596 123.876 121.223 0.096 0.000 2.294 4 L HA 0.323 4.663 4.340 0.000 0.000 0.283 4 L C -0.340 176.580 176.870 0.084 0.000 1.015 4 L CA -0.422 54.483 54.840 0.107 0.000 0.831 4 L CB 1.509 43.666 42.059 0.163 0.000 1.217 4 L HN 0.424 nan 8.230 nan 0.000 0.420 5 Q N 2.942 122.769 119.800 0.046 0.000 2.347 5 Q HA 0.391 4.731 4.340 0.000 0.000 0.262 5 Q C -0.875 175.146 176.000 0.034 0.000 0.980 5 Q CA -0.177 55.654 55.803 0.046 0.000 0.867 5 Q CB 1.072 29.831 28.738 0.036 0.000 1.242 5 Q HN 0.519 nan 8.270 nan 0.000 0.453 6 E N 1.539 121.776 120.200 0.062 0.000 2.277 6 E HA 0.619 4.970 4.350 0.000 0.000 0.274 6 E C -0.770 175.874 176.600 0.074 0.000 1.022 6 E CA -0.426 56.028 56.400 0.089 0.000 0.853 6 E CB 1.326 31.109 29.700 0.138 0.000 1.086 6 E HN 0.746 nan 8.360 nan 0.000 0.397 7 S N 0.339 116.088 115.700 0.082 0.000 2.596 7 S HA 0.879 5.349 4.470 0.000 0.000 0.270 7 S C -0.299 174.317 174.600 0.026 0.000 1.155 7 S CA -0.302 57.925 58.200 0.045 0.000 0.827 7 S CB 2.091 65.315 63.200 0.039 0.000 1.130 7 S HN 0.897 nan 8.310 nan 0.000 0.467 8 G N -0.300 108.493 108.800 -0.013 0.000 2.334 8 G HA2 0.533 4.493 3.960 0.000 0.000 0.566 8 G HA3 0.533 4.493 3.960 0.000 0.000 0.566 8 G C -0.367 174.486 174.900 -0.078 0.000 1.413 8 G CA -0.366 44.701 45.100 -0.053 0.000 0.993 8 G HN 1.824 nan 8.290 nan 0.000 0.642 9 A N -0.079 122.678 122.820 -0.104 0.000 2.484 9 A HA 0.588 4.908 4.320 0.000 0.000 0.268 9 A C 1.423 178.931 177.584 -0.127 0.000 1.114 9 A CA 1.140 53.109 52.037 -0.112 0.000 0.780 9 A CB 0.233 19.158 19.000 -0.125 0.000 1.061 9 A HN 2.306 nan 8.150 nan 0.000 0.505 10 G N 1.746 110.485 108.800 -0.103 0.000 3.496 10 G HA2 0.447 4.407 3.960 0.000 0.000 0.273 10 G HA3 0.447 4.407 3.960 0.000 0.000 0.273 10 G C -0.237 174.610 174.900 -0.088 0.000 1.279 10 G CA 0.019 45.060 45.100 -0.098 0.000 1.041 10 G HN 0.763 nan 8.290 nan 0.000 0.539 11 L N 0.714 121.875 121.223 -0.103 0.000 2.737 11 L HA 0.487 4.827 4.340 0.000 0.000 0.261 11 L C -1.070 175.739 176.870 -0.102 0.000 0.949 11 L CA -0.884 53.904 54.840 -0.088 0.000 0.952 11 L CB 1.945 43.955 42.059 -0.081 0.000 1.337 11 L HN 0.009 nan 8.230 nan 0.000 0.430 12 V N 0.875 120.735 119.914 -0.090 0.000 2.823 12 V HA 0.608 4.728 4.120 0.000 0.000 0.312 12 V C -0.647 175.413 176.094 -0.057 0.000 1.072 12 V CA -0.741 61.505 62.300 -0.089 0.000 0.937 12 V CB 1.885 33.641 31.823 -0.111 0.000 1.013 12 V HN 0.791 nan 8.190 nan 0.000 0.430 13 Q N 3.566 123.337 119.800 -0.049 0.000 2.259 13 Q HA 0.428 4.768 4.340 0.000 0.000 0.249 13 Q C -2.465 173.520 176.000 -0.024 0.000 0.914 13 Q CA -1.924 53.864 55.803 -0.025 0.000 0.904 13 Q CB 1.531 30.261 28.738 -0.013 0.000 1.213 13 Q HN 0.619 nan 8.270 nan 0.000 0.428 14 P HA -0.202 nan 4.420 nan 0.000 0.264 14 P C 0.242 177.533 177.300 -0.015 0.000 1.179 14 P CA 1.054 64.147 63.100 -0.010 0.000 0.763 14 P CB 0.829 32.529 31.700 -0.001 0.000 0.806 15 S N -0.440 115.249 115.700 -0.018 0.000 2.427 15 S HA -0.180 4.290 4.470 0.000 0.000 0.253 15 S C 0.563 175.144 174.600 -0.032 0.000 1.246 15 S CA 0.768 58.955 58.200 -0.022 0.000 1.421 15 S CB -1.685 61.506 63.200 -0.016 0.000 1.769 15 S HN 0.545 nan 8.310 nan 0.000 0.620 16 Q N 1.359 121.135 119.800 -0.040 0.000 2.247 16 Q HA 0.722 5.062 4.340 0.000 0.000 0.184 16 Q C 0.013 175.970 176.000 -0.071 0.000 1.067 16 Q CA -0.015 55.756 55.803 -0.053 0.000 1.115 16 Q CB 0.753 29.457 28.738 -0.057 0.000 1.147 16 Q HN 0.509 nan 8.270 nan 0.000 0.599 17 S N 0.543 116.190 115.700 -0.087 0.000 2.472 17 S HA 0.436 4.906 4.470 0.000 0.000 0.303 17 S C -0.710 173.803 174.600 -0.145 0.000 1.099 17 S CA -0.649 57.484 58.200 -0.111 0.000 1.077 17 S CB 0.891 64.026 63.200 -0.107 0.000 1.031 17 S HN 0.357 nan 8.310 nan 0.000 0.487 18 L N 3.449 124.562 121.223 -0.184 0.000 2.264 18 L HA 0.555 4.895 4.340 0.000 0.000 0.289 18 L C -0.534 176.172 176.870 -0.273 0.000 1.044 18 L CA 0.349 55.038 54.840 -0.252 0.000 0.807 18 L CB 0.873 42.724 42.059 -0.347 0.000 1.192 18 L HN 0.518 nan 8.230 nan 0.000 0.425 19 S N 6.454 122.005 115.700 -0.248 0.000 2.530 19 S HA 0.696 5.167 4.470 0.000 0.000 0.322 19 S C -0.570 173.889 174.600 -0.235 0.000 1.085 19 S CA -0.482 57.579 58.200 -0.232 0.000 1.096 19 S CB 0.699 63.789 63.200 -0.183 0.000 0.988 19 S HN 0.549 nan 8.310 nan 0.000 0.466 20 L N 2.907 123.955 121.223 -0.293 0.000 2.354 20 L HA 0.721 5.061 4.340 0.000 0.000 0.269 20 L C 0.146 177.009 176.870 -0.011 0.000 1.005 20 L CA -0.688 54.002 54.840 -0.251 0.000 0.819 20 L CB 2.392 44.126 42.059 -0.541 0.000 1.311 20 L HN 0.641 nan 8.230 nan 0.000 0.423 21 T N -1.552 113.111 114.554 0.183 0.000 2.876 21 T HA 0.455 4.805 4.350 0.000 0.000 0.289 21 T C -0.946 173.871 174.700 0.195 0.000 1.014 21 T CA -0.697 61.596 62.100 0.323 0.000 0.986 21 T CB 1.686 70.776 68.868 0.370 0.000 1.021 21 T HN 0.620 nan 8.240 nan 0.000 0.458 22 c N 3.156 121.691 118.600 -0.107 0.000 2.316 22 c HA 0.704 5.274 4.570 0.000 0.000 0.324 22 c C 0.150 174.056 174.090 -0.306 0.000 1.226 22 c CA -0.345 55.765 56.329 -0.365 0.000 1.450 22 c CB -0.314 41.523 42.510 -1.122 0.000 2.123 22 c HN 0.988 nan 8.230 nan 0.000 0.454 23 S N 4.270 119.899 115.700 -0.118 0.000 2.411 23 S HA 0.439 4.909 4.470 0.000 0.000 0.294 23 S C -0.122 174.455 174.600 -0.038 0.000 1.115 23 S CA -0.355 57.803 58.200 -0.070 0.000 1.071 23 S CB 0.815 64.004 63.200 -0.019 0.000 0.967 23 S HN 0.662 nan 8.310 nan 0.000 0.488 24 V N 4.392 124.277 119.914 -0.048 0.000 2.472 24 V HA 0.653 4.773 4.120 0.000 0.000 0.290 24 V C 0.457 176.532 176.094 -0.032 0.000 1.037 24 V CA -0.617 61.670 62.300 -0.021 0.000 0.908 24 V CB 1.585 33.348 31.823 -0.099 0.000 0.985 24 V HN 0.954 nan 8.190 nan 0.000 0.454 25 T N -0.029 114.525 114.554 -0.000 0.000 2.909 25 T HA 0.682 5.033 4.350 0.000 0.000 0.299 25 T C 0.615 175.325 174.700 0.018 0.000 1.073 25 T CA -0.005 62.094 62.100 -0.002 0.000 0.999 25 T CB 1.752 70.620 68.868 -0.000 0.000 1.098 25 T HN 1.700 nan 8.240 nan 0.000 0.477 26 G N 0.127 108.940 108.800 0.022 0.000 2.159 26 G HA2 -0.195 3.765 3.960 0.000 0.000 0.256 26 G HA3 -0.195 3.765 3.960 0.000 0.000 0.256 26 G C -0.253 174.731 174.900 0.140 0.000 0.977 26 G CA 0.437 45.565 45.100 0.047 0.000 0.652 26 G HN 1.350 nan 8.290 nan 0.000 0.531 27 Y N -0.192 120.097 120.300 -0.019 0.000 2.393 27 Y HA 0.498 5.049 4.550 0.000 0.000 0.320 27 Y C -0.245 175.636 175.900 -0.032 0.000 1.241 27 Y CA -0.195 57.922 58.100 0.028 0.000 1.122 27 Y CB 1.155 39.693 38.460 0.130 0.000 1.322 27 Y HN 0.443 nan 8.280 nan 0.000 0.441 28 S N 5.566 121.061 115.700 -0.343 0.000 2.528 28 S HA 0.273 4.743 4.470 0.000 0.000 0.277 28 S C 1.147 175.648 174.600 -0.164 0.000 1.297 28 S CA -0.569 57.482 58.200 -0.249 0.000 1.052 28 S CB 0.288 63.325 63.200 -0.271 0.000 0.917 28 S HN 0.619 nan 8.310 nan 0.000 0.492 29 I N 4.682 125.039 120.570 -0.355 0.000 2.454 29 I HA -0.078 4.092 4.170 0.000 0.000 0.254 29 I C 2.477 178.454 176.117 -0.232 0.000 1.156 29 I CA 1.315 62.228 61.300 -0.644 0.000 1.433 29 I CB -1.700 35.823 38.000 -0.795 0.000 1.082 29 I HN 0.698 nan 8.210 nan 0.000 0.432 30 T N -0.651 113.808 114.554 -0.158 0.000 3.081 30 T HA 0.024 4.374 4.350 0.000 0.000 0.255 30 T C 1.982 176.635 174.700 -0.079 0.000 1.113 30 T CA 0.882 62.924 62.100 -0.097 0.000 1.082 30 T CB 0.068 68.876 68.868 -0.101 0.000 0.939 30 T HN 0.227 nan 8.240 nan 0.000 0.506 31 S N 0.278 115.924 115.700 -0.091 0.000 2.359 31 S HA 0.299 4.769 4.470 0.000 0.000 0.224 31 S C 1.161 175.691 174.600 -0.117 0.000 1.035 31 S CA 0.988 59.106 58.200 -0.137 0.000 1.018 31 S CB -0.281 62.725 63.200 -0.325 0.000 0.876 31 S HN 0.869 nan 8.310 nan 0.000 0.448 32 G N -1.524 107.256 108.800 -0.033 0.000 2.320 32 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 32 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 32 G C -1.682 173.047 174.900 -0.286 0.000 1.306 32 G CA -0.619 44.293 45.100 -0.313 0.000 0.836 32 G HN 0.063 nan 8.290 nan 0.000 0.517 33 Y N -2.501 117.620 120.300 -0.297 0.000 2.498 33 Y HA -0.129 4.421 4.550 0.000 0.000 0.185 33 Y C -0.244 175.074 175.900 -0.969 0.000 1.692 33 Y CA -0.147 57.624 58.100 -0.549 0.000 1.425 33 Y CB -1.289 36.872 38.460 -0.500 0.000 2.071 33 Y HN 0.819 nan 8.280 nan 0.000 0.253 34 Y N -1.673 118.310 120.300 -0.528 0.000 2.393 34 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 34 Y C -0.746 174.540 175.900 -1.024 0.000 0.988 34 Y CA -1.095 56.570 58.100 -0.725 0.000 1.078 34 Y CB 1.359 39.325 38.460 -0.824 0.000 1.203 34 Y HN 0.384 nan 8.280 nan 0.000 0.453 35 W N 3.810 124.919 121.300 -0.319 0.000 2.299 35 W HA 0.452 5.112 4.660 0.000 0.000 0.319 35 W C -0.380 175.926 176.519 -0.355 0.000 1.008 35 W CA -0.533 56.417 57.345 -0.659 0.000 1.384 35 W CB 0.430 29.002 29.460 -1.480 0.000 1.220 35 W HN 0.432 nan 8.180 nan 0.000 0.402 36 N N 1.113 119.806 118.700 -0.012 0.000 2.478 36 N HA 0.449 5.190 4.740 0.000 0.000 0.275 36 N C -1.279 174.266 175.510 0.057 0.000 1.221 36 N CA -0.521 52.647 53.050 0.197 0.000 0.979 36 N CB 1.432 40.088 38.487 0.281 0.000 1.202 36 N HN 0.322 nan 8.380 nan 0.000 0.564 37 W N 1.083 122.527 121.300 0.239 0.000 2.900 37 W HA 0.507 5.167 4.660 0.000 0.000 0.336 37 W C -0.401 176.150 176.519 0.053 0.000 1.064 37 W CA -0.662 56.791 57.345 0.180 0.000 1.237 37 W CB 1.099 30.660 29.460 0.168 0.000 1.391 37 W HN 0.357 nan 8.180 nan 0.000 0.468 38 I N 1.565 122.362 120.570 0.378 0.000 2.934 38 I HA 0.746 4.916 4.170 0.000 0.000 0.306 38 I C -0.811 175.387 176.117 0.135 0.000 1.110 38 I CA -1.367 60.073 61.300 0.234 0.000 1.019 38 I CB 2.103 40.294 38.000 0.319 0.000 1.227 38 I HN 0.442 nan 8.210 nan 0.000 0.434 39 R N 4.255 124.677 120.500 -0.130 0.000 2.686 39 R HA 0.689 5.029 4.340 0.000 0.000 0.286 39 R C -2.129 173.961 176.300 -0.350 0.000 0.969 39 R CA -0.901 54.915 56.100 -0.472 0.000 0.898 39 R CB 2.129 31.741 30.300 -1.146 0.000 1.183 39 R HN 0.757 nan 8.270 nan 0.000 0.456 40 L N 3.494 124.581 121.223 -0.227 0.000 2.318 40 L HA 0.443 4.783 4.340 0.000 0.000 0.277 40 L C -1.254 175.533 176.870 -0.139 0.000 1.008 40 L CA -0.511 54.275 54.840 -0.090 0.000 0.846 40 L CB 0.621 42.780 42.059 0.167 0.000 1.220 40 L HN 0.628 nan 8.230 nan 0.000 0.423 41 F N 6.057 126.030 119.950 0.038 0.000 2.490 41 F HA 0.251 4.779 4.527 0.000 0.000 0.336 41 F C -0.706 175.121 175.800 0.046 0.000 1.178 41 F CA -0.803 57.218 58.000 0.036 0.000 1.301 41 F CB 0.146 39.162 39.000 0.026 0.000 1.175 41 F HN 0.507 nan 8.300 nan 0.000 0.593 42 P HA -0.161 nan 4.420 nan 0.000 0.217 42 P C 1.316 178.691 177.300 0.124 0.000 1.148 42 P CA 1.714 64.907 63.100 0.153 0.000 0.828 42 P CB -0.207 31.570 31.700 0.129 0.000 0.783 43 G N -0.716 108.165 108.800 0.134 0.000 2.776 43 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 43 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 43 G C 0.418 175.375 174.900 0.095 0.000 1.145 43 G CA 0.149 45.303 45.100 0.090 0.000 0.791 43 G HN 0.287 nan 8.290 nan 0.000 0.530 44 N N -0.518 118.254 118.700 0.120 0.000 2.753 44 N HA -0.140 4.600 4.740 0.000 0.000 0.252 44 N C -0.266 175.304 175.510 0.100 0.000 1.071 44 N CA 1.139 54.247 53.050 0.096 0.000 0.690 44 N CB -1.001 37.522 38.487 0.060 0.000 0.906 44 N HN 0.752 nan 8.380 nan 0.000 0.552 45 K N 0.050 120.544 120.400 0.156 0.000 2.535 45 K HA 0.502 4.822 4.320 0.000 0.000 0.250 45 K C -0.670 176.039 176.600 0.181 0.000 0.948 45 K CA -0.970 55.416 56.287 0.164 0.000 0.796 45 K CB 1.450 34.061 32.500 0.185 0.000 1.216 45 K HN 0.056 nan 8.250 nan 0.000 0.432 46 L N 1.889 123.182 121.223 0.116 0.000 2.395 46 L HA 0.397 4.737 4.340 0.000 0.000 0.269 46 L C -0.020 176.932 176.870 0.137 0.000 1.133 46 L CA -0.278 54.617 54.840 0.092 0.000 0.812 46 L CB 0.980 43.089 42.059 0.084 0.000 1.125 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 E N 1.680 121.939 120.200 0.098 0.000 2.274 47 E HA 0.122 4.472 4.350 0.000 0.000 0.269 47 E C -1.779 174.924 176.600 0.172 0.000 0.891 47 E CA -0.770 55.722 56.400 0.154 0.000 0.784 47 E CB 1.327 31.127 29.700 0.167 0.000 1.225 47 E HN 0.494 nan 8.360 nan 0.000 0.412 48 W N 6.402 127.741 121.300 0.065 0.000 2.368 48 W HA 0.198 4.858 4.660 0.000 0.000 0.316 48 W C -0.058 176.509 176.519 0.081 0.000 1.375 48 W CA -0.130 57.258 57.345 0.072 0.000 1.261 48 W CB 0.884 30.373 29.460 0.047 0.000 1.298 48 W HN 0.427 nan 8.180 nan 0.000 0.539 49 V N 6.090 125.719 119.914 -0.476 0.000 2.300 49 V HA 0.349 4.469 4.120 0.000 0.000 0.241 49 V C 1.319 176.852 176.094 -0.934 0.000 1.034 49 V CA 1.686 63.702 62.300 -0.472 0.000 1.021 49 V CB -1.052 30.679 31.823 -0.154 0.000 0.662 49 V HN 0.865 nan 8.190 nan 0.000 0.458 50 G N -1.550 106.493 108.800 -1.261 0.000 2.323 50 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 50 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 50 G C -1.647 173.185 174.900 -0.112 0.000 1.278 50 G CA -0.130 44.317 45.100 -1.089 0.000 0.860 50 G HN 0.515 nan 8.290 nan 0.000 0.504 51 Y N -2.085 118.347 120.300 0.220 0.000 2.764 51 Y HA 0.845 5.395 4.550 0.000 0.000 0.331 51 Y C -1.511 174.551 175.900 0.269 0.000 1.280 51 Y CA -1.578 56.709 58.100 0.312 0.000 1.065 51 Y CB 1.880 40.553 38.460 0.354 0.000 1.319 51 Y HN 0.845 nan 8.280 nan 0.000 0.453 52 I N 3.033 124.018 120.570 0.692 0.000 2.548 52 I HA 0.390 4.560 4.170 0.000 0.000 0.287 52 I C -0.453 175.866 176.117 0.337 0.000 1.103 52 I CA -0.552 61.033 61.300 0.475 0.000 1.049 52 I CB 1.857 40.047 38.000 0.316 0.000 1.232 52 I HN 0.938 nan 8.210 nan 0.000 0.429 53 S N 3.729 119.603 115.700 0.290 0.000 2.617 53 S HA 0.083 4.553 4.470 0.000 0.000 0.259 53 S C 1.004 175.601 174.600 -0.005 0.000 1.301 53 S CA 0.321 58.511 58.200 -0.017 0.000 0.984 53 S CB 0.657 63.866 63.200 0.016 0.000 0.954 53 S HN 0.864 nan 8.310 nan 0.000 0.572 54 N N -0.287 118.339 118.700 -0.124 0.000 2.453 54 N HA -0.088 4.653 4.740 0.000 0.000 0.183 54 N C 0.937 176.418 175.510 -0.048 0.000 1.041 54 N CA 0.892 53.924 53.050 -0.029 0.000 0.900 54 N CB -0.335 38.114 38.487 -0.063 0.000 0.961 54 N HN 0.341 nan 8.380 nan 0.000 0.443 55 V N -1.035 118.851 119.914 -0.047 0.000 3.052 55 V HA 0.333 4.453 4.120 0.000 0.000 0.254 55 V C 1.632 177.734 176.094 0.012 0.000 1.100 55 V CA 0.943 63.231 62.300 -0.020 0.000 1.112 55 V CB -0.385 31.430 31.823 -0.013 0.000 0.738 55 V HN 0.662 nan 8.190 nan 0.000 0.469 56 G N 0.205 109.029 108.800 0.040 0.000 2.175 56 G HA2 -0.149 3.811 3.960 0.000 0.000 0.182 56 G HA3 -0.149 3.811 3.960 0.000 0.000 0.182 56 G C -0.352 174.604 174.900 0.092 0.000 1.003 56 G CA -0.128 45.012 45.100 0.066 0.000 0.666 56 G HN 0.459 nan 8.290 nan 0.000 0.506 57 D N 0.727 121.193 120.400 0.109 0.000 2.304 57 D HA 0.505 5.145 4.640 0.000 0.000 0.247 57 D C 0.570 176.963 176.300 0.154 0.000 1.089 57 D CA 0.036 54.105 54.000 0.115 0.000 0.910 57 D CB 0.725 41.602 40.800 0.128 0.000 1.199 57 D HN 0.415 nan 8.370 nan 0.000 0.426 58 N N 0.554 119.252 118.700 -0.004 0.000 2.459 58 N HA 0.477 5.217 4.740 0.000 0.000 0.288 58 N C -0.730 174.532 175.510 -0.413 0.000 1.186 58 N CA -0.719 52.193 53.050 -0.230 0.000 0.917 58 N CB 1.300 39.449 38.487 -0.563 0.000 1.219 58 N HN 0.294 nan 8.380 nan 0.000 0.525 59 N N 0.677 118.957 118.700 -0.700 0.000 2.699 59 N HA 0.199 4.939 4.740 0.000 0.000 0.271 59 N C -1.914 173.330 175.510 -0.443 0.000 1.216 59 N CA -0.333 52.351 53.050 -0.611 0.000 0.844 59 N CB 0.460 38.404 38.487 -0.905 0.000 1.462 59 N HN 0.348 nan 8.380 nan 0.000 0.555 60 Y N 0.991 121.186 120.300 -0.176 0.000 2.420 60 Y HA 0.316 4.866 4.550 0.000 0.000 0.334 60 Y C 0.708 176.507 175.900 -0.169 0.000 1.094 60 Y CA -1.372 56.578 58.100 -0.251 0.000 1.126 60 Y CB 0.717 39.093 38.460 -0.140 0.000 1.217 60 Y HN 0.452 nan 8.280 nan 0.000 0.462 61 N N 4.758 123.385 118.700 -0.122 0.000 2.452 61 N HA 0.038 4.779 4.740 0.000 0.000 0.266 61 N C -1.599 173.953 175.510 0.071 0.000 1.209 61 N CA -1.192 51.885 53.050 0.045 0.000 0.929 61 N CB 0.901 39.375 38.487 -0.022 0.000 1.063 61 N HN 0.322 nan 8.380 nan 0.000 0.472 62 P HA -0.196 nan 4.420 nan 0.000 0.220 62 P C 0.969 178.302 177.300 0.055 0.000 1.144 62 P CA 0.996 64.142 63.100 0.078 0.000 0.800 62 P CB 0.173 31.918 31.700 0.075 0.000 0.772 63 S N -1.475 114.260 115.700 0.058 0.000 2.555 63 S HA 0.016 4.486 4.470 0.000 0.000 0.230 63 S C 1.455 176.071 174.600 0.027 0.000 0.978 63 S CA 0.523 58.751 58.200 0.048 0.000 0.934 63 S CB -0.578 62.663 63.200 0.069 0.000 0.766 63 S HN 0.111 nan 8.310 nan 0.000 0.533 64 L N -0.099 121.126 121.223 0.003 0.000 3.500 64 L HA 0.224 4.564 4.340 0.000 0.000 0.320 64 L C 1.748 178.571 176.870 -0.079 0.000 1.205 64 L CA 0.060 54.876 54.840 -0.039 0.000 1.117 64 L CB -0.084 41.935 42.059 -0.066 0.000 1.542 64 L HN 0.168 nan 8.230 nan 0.000 0.622 65 K N 1.121 121.506 120.400 -0.025 0.000 2.107 65 K HA -0.269 4.051 4.320 0.000 0.000 0.211 65 K C 1.244 177.831 176.600 -0.021 0.000 1.049 65 K CA 2.329 58.627 56.287 0.018 0.000 0.927 65 K CB -0.621 31.953 32.500 0.123 0.000 0.714 65 K HN 0.474 nan 8.250 nan 0.000 0.452 66 D N 0.437 120.828 120.400 -0.014 0.000 2.348 66 D HA -0.144 4.496 4.640 0.000 0.000 0.216 66 D C 1.589 177.860 176.300 -0.049 0.000 0.970 66 D CA 0.766 54.757 54.000 -0.015 0.000 0.889 66 D CB 0.024 40.823 40.800 -0.002 0.000 0.912 66 D HN 0.444 nan 8.370 nan 0.000 0.524 67 R N -0.349 120.099 120.500 -0.087 0.000 2.191 67 R HA 0.166 4.506 4.340 0.000 0.000 0.196 67 R C 0.438 176.638 176.300 -0.165 0.000 0.991 67 R CA -0.290 55.750 56.100 -0.101 0.000 1.075 67 R CB 0.062 30.317 30.300 -0.075 0.000 1.040 67 R HN 0.118 nan 8.270 nan 0.000 0.526 68 L N -0.801 120.258 121.223 -0.273 0.000 2.439 68 L HA 0.471 4.811 4.340 0.000 0.000 0.261 68 L C 0.032 176.605 176.870 -0.495 0.000 1.153 68 L CA -0.584 54.022 54.840 -0.391 0.000 0.808 68 L CB 1.087 42.861 42.059 -0.474 0.000 1.126 68 L HN -0.178 nan 8.230 nan 0.000 0.460 69 S N 1.755 117.259 115.700 -0.326 0.000 2.461 69 S HA 0.578 5.048 4.470 0.000 0.000 0.216 69 S C -0.781 173.848 174.600 0.048 0.000 1.201 69 S CA -0.516 57.614 58.200 -0.117 0.000 1.171 69 S CB -0.303 62.879 63.200 -0.030 0.000 1.169 69 S HN 0.568 nan 8.310 nan 0.000 0.456 70 I N 5.278 125.987 120.570 0.232 0.000 2.301 70 I HA 0.293 4.463 4.170 0.000 0.000 0.292 70 I C 0.982 177.346 176.117 0.412 0.000 1.046 70 I CA -0.118 61.420 61.300 0.397 0.000 1.282 70 I CB 1.014 39.367 38.000 0.588 0.000 1.409 70 I HN 0.633 nan 8.210 nan 0.000 0.484 71 T N 4.064 118.862 114.554 0.408 0.000 2.841 71 T HA 0.835 5.185 4.350 0.000 0.000 0.276 71 T C -0.297 174.638 174.700 0.390 0.000 1.003 71 T CA -0.964 61.362 62.100 0.377 0.000 0.995 71 T CB 2.175 71.252 68.868 0.348 0.000 1.260 71 T HN 0.737 nan 8.240 nan 0.000 0.581 72 R N -0.757 119.925 120.500 0.304 0.000 2.752 72 R HA 0.644 4.984 4.340 0.000 0.000 0.271 72 R C -2.135 174.267 176.300 0.170 0.000 1.026 72 R CA -0.928 55.233 56.100 0.103 0.000 0.901 72 R CB 1.356 31.682 30.300 0.042 0.000 1.243 72 R HN 0.609 nan 8.270 nan 0.000 0.463 73 D N 0.752 121.172 120.400 0.035 0.000 2.421 73 D HA 0.189 4.829 4.640 0.000 0.000 0.254 73 D C 0.040 176.339 176.300 -0.001 0.000 1.238 73 D CA -0.393 53.674 54.000 0.112 0.000 0.919 73 D CB 2.124 43.081 40.800 0.261 0.000 1.152 73 D HN 0.606 nan 8.370 nan 0.000 0.552 74 T N 1.087 115.636 114.554 -0.007 0.000 2.720 74 T HA -0.139 4.211 4.350 0.000 0.000 0.268 74 T C 1.925 176.599 174.700 -0.043 0.000 1.037 74 T CA 1.335 63.407 62.100 -0.047 0.000 1.144 74 T CB 0.118 68.965 68.868 -0.036 0.000 0.864 74 T HN 0.307 nan 8.240 nan 0.000 0.444 75 S N 1.628 117.321 115.700 -0.011 0.000 2.370 75 S HA -0.102 4.368 4.470 0.000 0.000 0.226 75 S C 1.885 176.478 174.600 -0.012 0.000 1.033 75 S CA 1.131 59.326 58.200 -0.009 0.000 1.011 75 S CB -0.215 62.991 63.200 0.010 0.000 0.852 75 S HN 0.589 nan 8.310 nan 0.000 0.457 76 K N 1.116 121.517 120.400 0.000 0.000 2.393 76 K HA 0.176 4.496 4.320 0.000 0.000 0.193 76 K C 0.164 176.737 176.600 -0.045 0.000 1.026 76 K CA -0.088 56.198 56.287 -0.002 0.000 1.064 76 K CB -0.129 32.400 32.500 0.047 0.000 0.833 76 K HN 0.318 nan 8.250 nan 0.000 0.521 77 N N 2.511 121.162 118.700 -0.081 0.000 2.681 77 N HA -0.192 4.548 4.740 0.000 0.000 0.259 77 N C -1.370 174.044 175.510 -0.161 0.000 1.066 77 N CA 0.511 53.476 53.050 -0.142 0.000 0.717 77 N CB -0.541 37.867 38.487 -0.132 0.000 0.885 77 N HN 0.492 nan 8.380 nan 0.000 0.547 78 Q N 0.199 119.886 119.800 -0.188 0.000 2.391 78 Q HA 0.586 4.926 4.340 0.000 0.000 0.279 78 Q C -1.024 174.720 176.000 -0.427 0.000 1.028 78 Q CA -1.053 54.596 55.803 -0.256 0.000 0.836 78 Q CB 1.094 29.677 28.738 -0.258 0.000 1.414 78 Q HN 0.225 nan 8.270 nan 0.000 0.397 79 F N -0.549 119.049 119.950 -0.586 0.000 2.556 79 F HA 0.887 5.414 4.527 0.000 0.000 0.327 79 F C -1.274 174.281 175.800 -0.408 0.000 1.059 79 F CA -1.179 56.503 58.000 -0.530 0.000 0.953 79 F CB 1.252 40.176 39.000 -0.127 0.000 1.227 79 F HN 0.455 nan 8.300 nan 0.000 0.478 80 F N 1.330 121.524 119.950 0.407 0.000 2.598 80 F HA 0.731 5.258 4.527 0.000 0.000 0.327 80 F C -0.970 174.958 175.800 0.213 0.000 1.057 80 F CA -1.332 56.827 58.000 0.265 0.000 0.957 80 F CB 1.881 40.936 39.000 0.091 0.000 1.278 80 F HN 0.520 nan 8.300 nan 0.000 0.484 81 L N 2.117 123.285 121.223 -0.092 0.000 2.385 81 L HA 0.585 4.925 4.340 0.000 0.000 0.273 81 L C -1.200 175.468 176.870 -0.336 0.000 0.990 81 L CA -0.699 53.820 54.840 -0.534 0.000 0.821 81 L CB 1.775 42.888 42.059 -1.578 0.000 1.279 81 L HN 0.667 nan 8.230 nan 0.000 0.412 82 K N 4.926 125.180 120.400 -0.244 0.000 2.613 82 K HA 0.539 4.859 4.320 0.000 0.000 0.248 82 K C -2.058 174.419 176.600 -0.206 0.000 0.959 82 K CA -0.648 55.517 56.287 -0.204 0.000 0.855 82 K CB 1.410 33.832 32.500 -0.129 0.000 1.143 82 K HN 0.611 nan 8.250 nan 0.000 0.437 83 L N 4.862 125.959 121.223 -0.209 0.000 2.294 83 L HA 0.441 4.781 4.340 0.000 0.000 0.283 83 L C -0.923 175.870 176.870 -0.129 0.000 1.015 83 L CA -0.341 54.401 54.840 -0.163 0.000 0.831 83 L CB 0.975 42.947 42.059 -0.145 0.000 1.217 83 L HN 0.604 nan 8.230 nan 0.000 0.420 84 N N 2.069 120.705 118.700 -0.106 0.000 2.467 84 N HA 0.174 4.914 4.740 0.000 0.000 0.262 84 N C 0.157 175.631 175.510 -0.060 0.000 1.234 84 N CA 0.606 53.608 53.050 -0.081 0.000 0.952 84 N CB 0.989 39.434 38.487 -0.070 0.000 1.158 84 N HN 0.678 nan 8.380 nan 0.000 0.463 85 S N -1.909 113.761 115.700 -0.051 0.000 3.292 85 S HA -0.154 4.316 4.470 0.000 0.000 0.360 85 S C 0.246 174.830 174.600 -0.028 0.000 0.930 85 S CA 0.239 58.418 58.200 -0.036 0.000 1.317 85 S CB -2.474 60.710 63.200 -0.027 0.000 0.920 85 S HN 0.505 nan 8.310 nan 0.000 0.540 86 V N -0.414 119.480 119.914 -0.034 0.000 2.963 86 V HA 0.793 4.913 4.120 0.000 0.000 0.306 86 V C 0.722 176.814 176.094 -0.002 0.000 1.077 86 V CA 0.171 62.459 62.300 -0.019 0.000 1.124 86 V CB 1.065 32.865 31.823 -0.039 0.000 0.987 86 V HN 0.780 nan 8.190 nan 0.000 0.487 87 T N 1.825 116.390 114.554 0.019 0.000 2.883 87 T HA 0.417 4.767 4.350 0.000 0.000 0.296 87 T C 1.160 175.886 174.700 0.043 0.000 1.117 87 T CA 0.236 62.350 62.100 0.024 0.000 1.006 87 T CB 1.633 70.515 68.868 0.024 0.000 1.191 87 T HN 1.072 nan 8.240 nan 0.000 0.508 88 T N -1.336 113.241 114.554 0.038 0.000 2.996 88 T HA -0.114 4.236 4.350 0.000 0.000 0.271 88 T C 1.449 176.196 174.700 0.078 0.000 1.126 88 T CA 1.363 63.494 62.100 0.052 0.000 1.103 88 T CB -0.211 68.678 68.868 0.036 0.000 0.870 88 T HN 0.557 nan 8.240 nan 0.000 0.528 89 E N 1.635 121.876 120.200 0.070 0.000 2.150 89 E HA -0.099 4.251 4.350 0.000 0.000 0.193 89 E C 1.442 178.169 176.600 0.212 0.000 0.985 89 E CA 1.058 57.505 56.400 0.078 0.000 0.814 89 E CB -0.270 29.454 29.700 0.040 0.000 0.752 89 E HN 0.564 nan 8.360 nan 0.000 0.466 90 D N -0.134 120.389 120.400 0.205 0.000 2.340 90 D HA -0.014 4.626 4.640 0.000 0.000 0.220 90 D C -0.218 176.267 176.300 0.308 0.000 1.039 90 D CA 0.323 54.493 54.000 0.282 0.000 0.866 90 D CB 0.117 41.027 40.800 0.183 0.000 0.913 90 D HN 0.039 nan 8.370 nan 0.000 0.523 91 T N 1.513 116.220 114.554 0.254 0.000 2.799 91 T HA 0.445 4.795 4.350 0.000 0.000 0.296 91 T C 0.241 175.100 174.700 0.266 0.000 0.947 91 T CA -0.012 62.219 62.100 0.217 0.000 1.141 91 T CB 0.961 69.919 68.868 0.150 0.000 0.891 91 T HN 0.178 nan 8.240 nan 0.000 0.533 92 A N 2.913 125.879 122.820 0.244 0.000 2.456 92 A HA 0.668 4.988 4.320 0.000 0.000 0.294 92 A C -0.148 177.541 177.584 0.175 0.000 1.057 92 A CA -1.019 51.086 52.037 0.113 0.000 0.623 92 A CB 0.480 19.326 19.000 -0.258 0.000 1.338 92 A HN 0.734 nan 8.150 nan 0.000 0.464 93 T N -0.648 113.936 114.554 0.049 0.000 2.733 93 T HA 0.637 4.987 4.350 0.000 0.000 0.294 93 T C -0.899 173.785 174.700 -0.028 0.000 0.956 93 T CA -0.098 62.014 62.100 0.020 0.000 0.987 93 T CB -0.089 68.742 68.868 -0.062 0.000 0.920 93 T HN 0.440 nan 8.240 nan 0.000 0.470 94 Y N 2.641 122.854 120.300 -0.146 0.000 2.308 94 Y HA 0.527 5.077 4.550 0.000 0.000 0.329 94 Y C -0.178 175.748 175.900 0.043 0.000 1.111 94 Y CA -1.278 56.837 58.100 0.025 0.000 1.179 94 Y CB 0.880 39.354 38.460 0.024 0.000 1.201 94 Y HN 0.639 nan 8.280 nan 0.000 0.483 95 Y N 0.996 121.579 120.300 0.471 0.000 2.462 95 Y HA 0.542 5.092 4.550 0.000 0.000 0.346 95 Y C -0.187 175.873 175.900 0.268 0.000 0.976 95 Y CA -1.368 56.981 58.100 0.414 0.000 1.044 95 Y CB 1.537 40.285 38.460 0.480 0.000 1.230 95 Y HN 0.717 nan 8.280 nan 0.000 0.455 96 c N 0.805 119.436 118.600 0.051 0.000 2.391 96 c HA 1.029 5.599 4.570 0.000 0.000 0.339 96 c C -0.128 173.852 174.090 -0.184 0.000 1.205 96 c CA -0.719 55.293 56.329 -0.529 0.000 1.937 96 c CB 0.295 42.064 42.510 -1.235 0.000 2.341 96 c HN 1.035 nan 8.230 nan 0.000 0.516 97 A N 2.529 125.211 122.820 -0.230 0.000 2.589 97 A HA 0.781 5.101 4.320 0.000 0.000 0.296 97 A C -0.810 176.568 177.584 -0.342 0.000 1.062 97 A CA -0.606 51.176 52.037 -0.426 0.000 0.686 97 A CB 1.085 19.347 19.000 -1.230 0.000 1.282 97 A HN 1.067 nan 8.150 nan 0.000 0.404 98 R N 1.083 121.359 120.500 -0.374 0.000 2.308 98 R HA 0.535 4.875 4.340 0.000 0.000 0.305 98 R C -0.518 175.450 176.300 -0.552 0.000 1.053 98 R CA 0.124 55.820 56.100 -0.674 0.000 0.957 98 R CB 0.924 30.774 30.300 -0.751 0.000 1.022 98 R HN 0.702 nan 8.270 nan 0.000 0.461 99 S N 3.184 118.563 115.700 -0.534 0.000 2.474 99 S HA 0.201 4.671 4.470 0.000 0.000 0.321 99 S C -0.590 173.858 174.600 -0.254 0.000 1.080 99 S CA -0.736 57.286 58.200 -0.296 0.000 1.106 99 S CB 0.864 63.971 63.200 -0.154 0.000 0.984 99 S HN 0.693 nan 8.310 nan 0.000 0.464 100 E N 2.559 122.538 120.200 -0.369 0.000 2.369 100 E HA 0.288 4.638 4.350 0.000 0.000 0.255 100 E C -1.276 175.237 176.600 -0.145 0.000 1.172 100 E CA -0.336 55.697 56.400 -0.613 0.000 0.932 100 E CB 0.699 29.991 29.700 -0.681 0.000 1.040 100 E HN 0.676 nan 8.360 nan 0.000 0.454 101 Y N 0.867 120.955 120.300 -0.354 0.000 2.348 101 Y HA 0.285 4.835 4.550 0.000 0.000 0.321 101 Y C -2.052 173.617 175.900 -0.384 0.000 1.163 101 Y CA -0.648 57.267 58.100 -0.308 0.000 1.070 101 Y CB 0.823 39.181 38.460 -0.171 0.000 1.250 101 Y HN 0.421 nan 8.280 nan 0.000 0.425 102 Y N 3.166 122.956 120.300 -0.850 0.000 2.462 102 Y HA 0.253 4.803 4.550 0.000 0.000 0.346 102 Y C 1.269 176.622 175.900 -0.911 0.000 0.976 102 Y CA -0.207 57.514 58.100 -0.631 0.000 1.044 102 Y CB 2.457 40.718 38.460 -0.332 0.000 1.230 102 Y HN 0.664 nan 8.280 nan 0.000 0.455 103 S N -0.414 115.028 115.700 -0.429 0.000 2.419 103 S HA -0.145 4.325 4.470 0.000 0.000 0.235 103 S C 1.362 175.849 174.600 -0.189 0.000 1.019 103 S CA 1.754 59.778 58.200 -0.295 0.000 0.982 103 S CB -0.546 62.605 63.200 -0.081 0.000 0.789 103 S HN 0.481 nan 8.310 nan 0.000 0.490 104 V N 2.228 122.052 119.914 -0.151 0.000 2.492 104 V HA -0.019 4.101 4.120 0.000 0.000 0.241 104 V C 2.917 178.940 176.094 -0.117 0.000 1.041 104 V CA 1.727 63.961 62.300 -0.111 0.000 1.057 104 V CB -0.811 30.954 31.823 -0.097 0.000 0.711 104 V HN 0.815 nan 8.190 nan 0.000 0.468 105 T N -2.525 111.949 114.554 -0.133 0.000 3.081 105 T HA 0.408 4.758 4.350 0.000 0.000 0.255 105 T C 1.238 175.873 174.700 -0.108 0.000 1.113 105 T CA 0.835 62.872 62.100 -0.105 0.000 1.082 105 T CB 0.281 69.091 68.868 -0.096 0.000 0.939 105 T HN 0.959 nan 8.240 nan 0.000 0.506 106 G N 1.269 109.933 108.800 -0.226 0.000 2.512 106 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 106 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 106 G C -0.649 174.116 174.900 -0.225 0.000 1.199 106 G CA -0.277 44.682 45.100 -0.234 0.000 0.941 106 G HN 0.534 nan 8.290 nan 0.000 0.569 107 Y N 0.981 121.321 120.300 0.068 0.000 2.354 107 Y HA 0.603 5.154 4.550 0.000 0.000 0.322 107 Y C 0.891 176.758 175.900 -0.056 0.000 1.253 107 Y CA 0.306 58.412 58.100 0.010 0.000 1.272 107 Y CB 1.958 40.368 38.460 -0.082 0.000 1.255 107 Y HN 1.391 nan 8.280 nan 0.000 0.500 108 A N 2.487 125.355 122.820 0.080 0.000 2.518 108 A HA 0.448 4.768 4.320 0.000 0.000 0.295 108 A C -1.252 176.289 177.584 -0.073 0.000 1.052 108 A CA -0.781 51.256 52.037 0.001 0.000 0.824 108 A CB 0.399 19.390 19.000 -0.016 0.000 1.325 108 A HN 0.765 nan 8.150 nan 0.000 0.394 109 M N 3.433 123.001 119.600 -0.052 0.000 2.383 109 M HA 0.140 4.620 4.480 0.000 0.000 0.337 109 M C 0.739 177.010 176.300 -0.048 0.000 1.422 109 M CA -0.255 54.943 55.300 -0.170 0.000 1.333 109 M CB 0.289 32.703 32.600 -0.311 0.000 1.488 109 M HN 0.838 nan 8.290 nan 0.000 0.454 110 D N 2.045 122.338 120.400 -0.179 0.000 2.240 110 D HA -0.106 4.534 4.640 0.000 0.000 0.206 110 D C -0.184 175.944 176.300 -0.286 0.000 0.963 110 D CA 1.099 54.960 54.000 -0.232 0.000 0.863 110 D CB 0.066 40.630 40.800 -0.392 0.000 0.973 110 D HN 0.401 nan 8.370 nan 0.000 0.501 111 Y N -0.769 119.492 120.300 -0.065 0.000 2.341 111 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 111 Y C -0.685 175.204 175.900 -0.018 0.000 0.965 111 Y CA -1.221 56.900 58.100 0.034 0.000 1.108 111 Y CB 1.325 39.781 38.460 -0.005 0.000 1.180 111 Y HN -0.211 nan 8.280 nan 0.000 0.458 112 W N 1.515 122.914 121.300 0.166 0.000 2.666 112 W HA 0.651 5.311 4.660 0.000 0.000 0.334 112 W C 0.367 176.994 176.519 0.180 0.000 1.051 112 W CA -1.016 56.409 57.345 0.134 0.000 1.224 112 W CB 1.562 31.051 29.460 0.048 0.000 1.405 112 W HN 0.662 nan 8.180 nan 0.000 0.513 113 G N 1.634 110.679 108.800 0.408 0.000 2.634 113 G HA2 0.139 4.099 3.960 0.000 0.000 0.255 113 G HA3 0.139 4.099 3.960 0.000 0.000 0.255 113 G C 0.806 175.945 174.900 0.399 0.000 1.205 113 G CA -0.375 44.912 45.100 0.312 0.000 0.884 113 G HN 0.569 nan 8.290 nan 0.000 0.549 114 Q N 0.090 120.047 119.800 0.262 0.000 2.364 114 Q HA 0.162 4.502 4.340 0.000 0.000 0.207 114 Q C 0.901 177.018 176.000 0.196 0.000 0.970 114 Q CA 1.156 57.098 55.803 0.231 0.000 0.888 114 Q CB -0.463 28.358 28.738 0.138 0.000 0.951 114 Q HN 1.870 nan 8.270 nan 0.000 0.469 115 G N 0.252 109.103 108.800 0.085 0.000 2.719 115 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 115 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 115 G C -0.997 173.799 174.900 -0.174 0.000 1.201 115 G CA -0.126 44.756 45.100 -0.363 0.000 0.768 115 G HN 0.394 nan 8.290 nan 0.000 0.629 116 T N 0.837 115.293 114.554 -0.164 0.000 2.890 116 T HA 0.641 4.991 4.350 0.000 0.000 0.295 116 T C 0.400 175.074 174.700 -0.044 0.000 0.993 116 T CA 0.380 62.445 62.100 -0.058 0.000 0.979 116 T CB 0.812 69.675 68.868 -0.008 0.000 0.967 116 T HN 1.013 nan 8.240 nan 0.000 0.441 117 T N 4.865 119.396 114.554 -0.037 0.000 2.738 117 T HA 0.404 4.754 4.350 0.000 0.000 0.293 117 T C 0.453 175.149 174.700 -0.007 0.000 0.913 117 T CA -0.378 61.721 62.100 -0.001 0.000 1.103 117 T CB 0.015 68.885 68.868 0.002 0.000 0.880 117 T HN 0.738 nan 8.240 nan 0.000 0.526 118 V N 2.108 122.031 119.914 0.016 0.000 2.435 118 V HA 0.783 4.903 4.120 0.000 0.000 0.290 118 V C -0.160 175.936 176.094 0.003 0.000 1.030 118 V CA -0.524 61.746 62.300 -0.051 0.000 0.881 118 V CB 1.837 33.533 31.823 -0.211 0.000 0.983 118 V HN 0.720 nan 8.190 nan 0.000 0.445 119 T N 4.844 119.388 114.554 -0.017 0.000 2.815 119 T HA 0.453 4.803 4.350 0.000 0.000 0.289 119 T C -0.262 174.434 174.700 -0.007 0.000 1.000 119 T CA -0.309 61.797 62.100 0.008 0.000 0.958 119 T CB 1.365 70.239 68.868 0.010 0.000 0.944 119 T HN 0.710 nan 8.240 nan 0.000 0.442 120 V N 3.976 123.897 119.914 0.011 0.000 2.352 120 V HA 0.461 4.581 4.120 0.000 0.000 0.253 120 V C 0.489 176.588 176.094 0.009 0.000 1.083 120 V CA 0.007 62.307 62.300 0.001 0.000 0.993 120 V CB 0.269 32.102 31.823 0.017 0.000 1.111 120 V HN 0.898 nan 8.190 nan 0.000 0.490 121 S N 3.057 118.757 115.700 0.000 0.000 2.627 121 S HA 0.439 4.909 4.470 0.000 0.000 0.283 121 S C 0.832 175.440 174.600 0.013 0.000 1.127 121 S CA 0.022 58.228 58.200 0.011 0.000 0.863 121 S CB 2.302 65.510 63.200 0.014 0.000 1.121 121 S HN 0.554 nan 8.310 nan 0.000 0.479 122 S N 1.230 116.945 115.700 0.026 0.000 2.575 122 S HA 0.413 4.883 4.470 0.000 0.000 0.215 122 S C 0.733 175.371 174.600 0.064 0.000 0.966 122 S CA 0.289 58.512 58.200 0.037 0.000 0.911 122 S CB -0.720 62.500 63.200 0.033 0.000 0.780 122 S HN 0.951 nan 8.310 nan 0.000 0.514 123 A N 0.880 123.738 122.820 0.063 0.000 2.466 123 A HA 0.364 4.684 4.320 0.000 0.000 0.238 123 A C -0.471 177.198 177.584 0.143 0.000 1.074 123 A CA -0.224 51.873 52.037 0.100 0.000 0.774 123 A CB -0.048 18.996 19.000 0.073 0.000 1.015 123 A HN 0.717 nan 8.150 nan 0.000 0.498 124 W N 1.858 123.154 121.300 -0.006 0.000 2.417 124 W HA 0.616 5.276 4.660 0.000 0.000 0.317 124 W C 0.244 176.764 176.519 0.002 0.000 1.121 124 W CA -0.510 56.829 57.345 -0.009 0.000 1.208 124 W CB 0.770 30.222 29.460 -0.014 0.000 1.253 124 W HN 0.707 nan 8.180 nan 0.000 0.533 125 R N 4.142 124.207 120.500 -0.725 0.000 2.574 125 R HA 0.167 4.507 4.340 0.000 0.000 0.288 125 R C -1.207 174.367 176.300 -1.210 0.000 1.004 125 R CA -1.032 54.664 56.100 -0.674 0.000 0.895 125 R CB 1.111 31.221 30.300 -0.316 0.000 1.191 125 R HN 0.750 nan 8.270 nan 0.000 0.444 126 H N 5.113 123.579 119.070 -1.007 0.000 3.138 126 H HA 0.084 4.640 4.556 0.000 0.000 0.275 126 H C -1.337 173.752 175.328 -0.399 0.000 0.997 126 H CA -0.767 54.876 56.048 -0.676 0.000 1.460 126 H CB 0.694 30.361 29.762 -0.159 0.000 1.524 126 H HN 0.389 nan 8.280 nan 0.000 0.532 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 127 P CB 0.000 31.599 31.700 -0.168 0.000 0.726