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 1x2t_1_C DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFKLY KTWDDAERFc TEQAKGGHLV SIESAGEADF DATA SEQUENCE VAQLVTENIQ NTKSYVWIGL RVQGKEKQCS SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETG FRKWVNIYcG QQNPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 c N 2.324 120.945 118.600 0.035 0.000 2.649 2 c HA 0.487 5.056 4.570 -0.000 0.000 0.377 2 c C -1.505 172.585 174.090 0.000 0.000 1.321 2 c CA -0.821 55.516 56.329 0.013 0.000 2.368 2 c CB -0.463 42.136 42.510 0.149 0.000 2.597 2 c HN 0.506 nan 8.230 nan 0.000 0.678 3 P HA 0.108 nan 4.420 nan 0.000 0.271 3 P C -0.466 176.948 177.300 0.190 0.000 1.233 3 P CA 0.028 63.096 63.100 -0.055 0.000 0.789 3 P CB 0.335 31.854 31.700 -0.301 0.000 0.951 4 S N 0.614 116.418 115.700 0.173 0.000 2.546 4 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 4 S C 1.409 176.170 174.600 0.269 0.000 1.290 4 S CA 1.052 59.361 58.200 0.180 0.000 1.069 4 S CB -1.339 61.930 63.200 0.115 0.000 0.846 4 S HN 0.860 nan 8.310 nan 0.000 0.495 5 G N 3.972 112.880 108.800 0.179 0.000 2.217 5 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 5 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 5 G C -0.201 174.713 174.900 0.024 0.000 0.990 5 G CA 0.108 45.246 45.100 0.063 0.000 0.627 5 G HN 0.639 nan 8.290 nan 0.000 0.522 6 W N 1.272 122.592 121.300 0.033 0.000 2.516 6 W HA 0.760 5.419 4.660 -0.001 0.000 0.343 6 W C 0.387 176.983 176.519 0.128 0.000 1.094 6 W CA -0.405 56.990 57.345 0.083 0.000 1.250 6 W CB 1.611 31.130 29.460 0.098 0.000 1.308 6 W HN 0.109 nan 8.180 nan 0.000 0.588 7 S N 0.975 116.938 115.700 0.438 0.000 2.501 7 S HA 0.557 5.027 4.470 -0.000 0.000 0.301 7 S C -0.275 174.652 174.600 0.544 0.000 1.096 7 S CA -0.916 57.539 58.200 0.425 0.000 1.063 7 S CB 1.288 64.730 63.200 0.403 0.000 1.042 7 S HN 0.378 nan 8.310 nan 0.000 0.494 8 S N 1.807 117.733 115.700 0.377 0.000 2.617 8 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 8 S C -1.157 173.481 174.600 0.063 0.000 1.189 8 S CA -0.572 57.797 58.200 0.281 0.000 1.036 8 S CB 0.836 64.131 63.200 0.158 0.000 1.014 8 S HN 0.739 nan 8.310 nan 0.000 0.522 9 Y N 0.530 120.747 120.300 -0.138 0.000 2.275 9 Y HA 0.238 4.787 4.550 -0.001 0.000 0.319 9 Y C -0.749 175.065 175.900 -0.143 0.000 1.204 9 Y CA -0.558 57.256 58.100 -0.476 0.000 1.136 9 Y CB 0.604 38.189 38.460 -1.459 0.000 1.228 9 Y HN 1.030 nan 8.280 nan 0.000 0.413 10 E N 4.436 124.214 120.200 -0.703 0.000 2.197 10 E HA -0.254 4.096 4.350 -0.000 0.000 0.184 10 E C 1.106 177.486 176.600 -0.366 0.000 1.439 10 E CA 1.227 57.295 56.400 -0.552 0.000 0.688 10 E CB -1.171 28.087 29.700 -0.736 0.000 1.090 10 E HN 1.350 nan 8.360 nan 0.000 0.341 11 G N 0.141 108.812 108.800 -0.216 0.000 2.189 11 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.267 11 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.267 11 G C -0.021 174.864 174.900 -0.025 0.000 0.975 11 G CA 0.971 45.978 45.100 -0.156 0.000 0.644 11 G HN 0.688 nan 8.290 nan 0.000 0.537 12 H N -1.612 117.485 119.070 0.045 0.000 2.731 12 H HA 0.614 5.170 4.556 -0.001 0.000 0.368 12 H C -0.450 174.937 175.328 0.098 0.000 1.168 12 H CA -0.844 55.214 56.048 0.016 0.000 1.181 12 H CB 1.936 31.674 29.762 -0.040 0.000 1.743 12 H HN 0.247 nan 8.280 nan 0.000 0.547 13 c N 2.372 121.027 118.600 0.091 0.000 2.382 13 c HA 0.466 5.035 4.570 -0.000 0.000 0.327 13 c C -1.046 173.242 174.090 0.331 0.000 1.250 13 c CA -0.789 55.712 56.329 0.287 0.000 1.707 13 c CB -0.627 41.955 42.510 0.119 0.000 2.272 13 c HN 0.591 nan 8.230 nan 0.000 0.506 14 Y N 0.888 121.560 120.300 0.621 0.000 2.512 14 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 14 Y C 0.002 175.988 175.900 0.142 0.000 0.990 14 Y CA -1.011 57.369 58.100 0.468 0.000 1.033 14 Y CB 1.365 40.096 38.460 0.452 0.000 1.259 14 Y HN 0.558 nan 8.280 nan 0.000 0.461 15 K N 4.145 124.480 120.400 -0.108 0.000 2.581 15 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 15 K C -3.382 172.958 176.600 -0.434 0.000 0.966 15 K CA -1.947 53.986 56.287 -0.590 0.000 0.811 15 K CB 2.366 33.908 32.500 -1.597 0.000 1.223 15 K HN 0.306 nan 8.250 nan 0.000 0.438 16 P HA 0.318 nan 4.420 nan 0.000 0.282 16 P C -1.152 175.704 177.300 -0.740 0.000 1.249 16 P CA -0.403 62.444 63.100 -0.421 0.000 0.806 16 P CB 0.648 32.131 31.700 -0.361 0.000 0.984 17 F N 0.887 120.483 119.950 -0.590 0.000 2.536 17 F HA 0.356 4.883 4.527 -0.000 0.000 0.322 17 F C 1.070 176.454 175.800 -0.694 0.000 1.144 17 F CA -0.606 56.985 58.000 -0.682 0.000 0.924 17 F CB 2.450 40.848 39.000 -1.004 0.000 1.181 17 F HN 0.143 nan 8.300 nan 0.000 0.438 18 K N 5.161 125.388 120.400 -0.289 0.000 2.751 18 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 18 K C -1.241 175.281 176.600 -0.130 0.000 1.277 18 K CA 0.110 56.252 56.287 -0.242 0.000 1.226 18 K CB -0.184 32.240 32.500 -0.127 0.000 1.658 18 K HN 0.620 nan 8.250 nan 0.000 0.303 19 L N 2.518 123.598 121.223 -0.238 0.000 2.362 19 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 19 L C -0.935 175.952 176.870 0.027 0.000 0.998 19 L CA -1.277 53.543 54.840 -0.032 0.000 0.820 19 L CB 1.245 43.220 42.059 -0.140 0.000 1.270 19 L HN 0.199 nan 8.230 nan 0.000 0.415 20 Y N 2.742 123.071 120.300 0.047 0.000 2.477 20 Y HA 0.423 4.973 4.550 -0.000 0.000 0.349 20 Y C 0.086 176.059 175.900 0.123 0.000 0.977 20 Y CA -0.478 57.681 58.100 0.098 0.000 1.214 20 Y CB 0.628 39.115 38.460 0.046 0.000 1.124 20 Y HN 0.393 nan 8.280 nan 0.000 0.521 21 K N 0.571 121.142 120.400 0.283 0.000 2.480 21 K HA 0.511 4.831 4.320 -0.000 0.000 0.258 21 K C -0.233 176.545 176.600 0.296 0.000 0.990 21 K CA -1.148 55.244 56.287 0.174 0.000 0.857 21 K CB 1.827 34.304 32.500 -0.038 0.000 1.384 21 K HN 0.541 nan 8.250 nan 0.000 0.446 22 T N -2.551 112.089 114.554 0.142 0.000 2.766 22 T HA 0.015 4.364 4.350 -0.000 0.000 0.295 22 T C 0.921 175.508 174.700 -0.188 0.000 1.024 22 T CA -0.397 61.783 62.100 0.133 0.000 1.018 22 T CB 0.496 69.367 68.868 0.006 0.000 1.002 22 T HN 0.788 nan 8.240 nan 0.000 0.532 23 W N 1.034 121.872 121.300 -0.770 0.000 2.335 23 W HA -0.134 4.527 4.660 0.001 0.000 0.311 23 W C 1.778 177.887 176.519 -0.684 0.000 1.213 23 W CA 1.868 58.435 57.345 -1.296 0.000 1.274 23 W CB -0.324 28.316 29.460 -1.366 0.000 1.148 23 W HN 0.777 nan 8.180 nan 0.000 0.498 24 D N 0.154 120.515 120.400 -0.065 0.000 2.104 24 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 24 D C 1.582 177.733 176.300 -0.250 0.000 0.994 24 D CA 1.967 55.935 54.000 -0.053 0.000 0.830 24 D CB -0.697 40.107 40.800 0.007 0.000 0.959 24 D HN 0.201 nan 8.370 nan 0.000 0.452 25 D N 0.236 120.494 120.400 -0.236 0.000 2.144 25 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 25 D C 1.999 178.074 176.300 -0.375 0.000 0.978 25 D CA 1.053 54.921 54.000 -0.220 0.000 0.833 25 D CB -0.266 40.455 40.800 -0.133 0.000 0.961 25 D HN 0.132 nan 8.370 nan 0.000 0.470 26 A N 0.794 123.236 122.820 -0.629 0.000 1.873 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 26 A C 2.143 179.186 177.584 -0.901 0.000 1.186 26 A CA 1.859 53.239 52.037 -1.095 0.000 0.616 26 A CB -0.526 17.693 19.000 -1.302 0.000 0.823 26 A HN 0.175 nan 8.150 nan 0.000 0.442 27 E N 0.264 119.912 120.200 -0.920 0.000 2.051 27 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 27 E C 2.155 178.515 176.600 -0.399 0.000 0.991 27 E CA 1.739 57.685 56.400 -0.757 0.000 0.799 27 E CB -0.315 28.737 29.700 -1.079 0.000 0.748 27 E HN 0.556 nan 8.360 nan 0.000 0.449 28 R N -0.971 119.339 120.500 -0.316 0.000 2.081 28 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 28 R C 2.312 178.520 176.300 -0.153 0.000 1.131 28 R CA 1.568 57.557 56.100 -0.184 0.000 0.960 28 R CB -0.641 29.581 30.300 -0.129 0.000 0.856 28 R HN 0.338 nan 8.270 nan 0.000 0.436 29 F N 0.892 120.651 119.950 -0.318 0.000 2.095 29 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 29 F C 2.228 177.880 175.800 -0.247 0.000 1.104 29 F CA 1.757 59.590 58.000 -0.277 0.000 1.232 29 F CB -0.560 38.233 39.000 -0.344 0.000 0.987 29 F HN 0.098 nan 8.300 nan 0.000 0.475 30 c N 0.217 118.731 118.600 -0.144 0.000 2.425 30 c HA -0.190 4.379 4.570 -0.000 0.000 0.277 30 c C 2.909 176.886 174.090 -0.188 0.000 1.280 30 c CA 1.785 58.039 56.329 -0.126 0.000 1.744 30 c CB -1.720 40.756 42.510 -0.057 0.000 1.989 30 c HN 0.721 nan 8.230 nan 0.000 0.491 31 T N -0.899 113.512 114.554 -0.238 0.000 3.007 31 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 31 T C 1.185 175.750 174.700 -0.224 0.000 1.107 31 T CA 1.450 63.389 62.100 -0.267 0.000 1.118 31 T CB -0.431 68.290 68.868 -0.244 0.000 0.889 31 T HN 0.701 nan 8.240 nan 0.000 0.506 32 E N 0.093 120.142 120.200 -0.252 0.000 2.474 32 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 32 E C 1.854 178.303 176.600 -0.252 0.000 1.039 32 E CA -0.096 56.156 56.400 -0.246 0.000 0.881 32 E CB 0.206 29.747 29.700 -0.264 0.000 0.970 32 E HN 0.412 nan 8.360 nan 0.000 0.486 33 Q N -0.087 119.574 119.800 -0.232 0.000 2.354 33 Q HA 0.215 4.554 4.340 -0.000 0.000 0.203 33 Q C 0.428 176.465 176.000 0.061 0.000 0.933 33 Q CA 0.346 56.126 55.803 -0.038 0.000 0.901 33 Q CB 1.121 29.939 28.738 0.133 0.000 1.007 33 Q HN 0.142 nan 8.270 nan 0.000 0.495 34 A N 0.236 123.018 122.820 -0.064 0.000 2.605 34 A HA 0.400 4.720 4.320 -0.000 0.000 0.294 34 A C -1.129 176.346 177.584 -0.182 0.000 1.062 34 A CA -0.845 51.082 52.037 -0.183 0.000 0.682 34 A CB 1.050 19.830 19.000 -0.368 0.000 1.278 34 A HN 0.004 nan 8.150 nan 0.000 0.410 35 K N 0.807 121.098 120.400 -0.181 0.000 2.453 35 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 35 K C 1.077 177.572 176.600 -0.175 0.000 1.045 35 K CA 1.470 57.663 56.287 -0.156 0.000 1.059 35 K CB -0.216 32.206 32.500 -0.130 0.000 0.901 35 K HN 2.222 nan 8.250 nan 0.000 0.475 36 G N 2.972 111.654 108.800 -0.196 0.000 2.160 36 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 36 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 36 G C 0.378 175.053 174.900 -0.376 0.000 1.008 36 G CA 0.029 44.983 45.100 -0.243 0.000 0.724 36 G HN 0.956 nan 8.290 nan 0.000 0.514 37 G N -1.043 107.546 108.800 -0.353 0.000 2.594 37 G HA2 0.541 4.501 3.960 -0.000 0.000 0.243 37 G HA3 0.541 4.501 3.960 -0.000 0.000 0.243 37 G C -0.202 174.388 174.900 -0.515 0.000 1.229 37 G CA -0.007 44.928 45.100 -0.275 0.000 0.843 37 G HN 0.526 nan 8.290 nan 0.000 0.578 38 H N -0.653 118.391 119.070 -0.042 0.000 2.948 38 H HA 0.249 4.805 4.556 0.000 0.000 0.315 38 H C -0.331 174.959 175.328 -0.063 0.000 1.360 38 H CA -0.683 55.313 56.048 -0.086 0.000 1.125 38 H CB 1.201 30.917 29.762 -0.076 0.000 1.844 38 H HN 0.305 nan 8.280 nan 0.000 0.529 39 L N 1.072 122.300 121.223 0.007 0.000 2.467 39 L HA 0.037 4.376 4.340 -0.000 0.000 0.270 39 L C 0.952 177.876 176.870 0.090 0.000 1.205 39 L CA -0.210 54.620 54.840 -0.017 0.000 0.828 39 L CB 0.560 42.488 42.059 -0.220 0.000 1.101 39 L HN 0.234 nan 8.230 nan 0.000 0.479 40 V N 2.578 122.584 119.914 0.153 0.000 2.788 40 V HA 0.026 4.145 4.120 -0.000 0.000 0.307 40 V C 0.345 176.522 176.094 0.138 0.000 1.069 40 V CA -0.024 62.392 62.300 0.193 0.000 1.173 40 V CB 1.295 33.291 31.823 0.288 0.000 0.925 40 V HN 0.866 nan 8.190 nan 0.000 0.492 41 S N 7.173 122.967 115.700 0.157 0.000 2.478 41 S HA 0.660 5.130 4.470 -0.000 0.000 0.312 41 S C -0.753 173.970 174.600 0.205 0.000 1.094 41 S CA -0.769 57.498 58.200 0.111 0.000 1.081 41 S CB 1.281 64.529 63.200 0.079 0.000 1.007 41 S HN 0.594 nan 8.310 nan 0.000 0.475 42 I N 2.733 123.406 120.570 0.171 0.000 2.337 42 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 42 I C 0.427 176.743 176.117 0.332 0.000 1.041 42 I CA -0.290 61.190 61.300 0.299 0.000 1.199 42 I CB 0.942 39.181 38.000 0.399 0.000 1.370 42 I HN 0.791 nan 8.210 nan 0.000 0.470 43 E N 3.536 123.910 120.200 0.289 0.000 2.481 43 E HA 0.094 4.444 4.350 -0.000 0.000 0.198 43 E C 0.074 176.807 176.600 0.221 0.000 1.027 43 E CA -0.104 56.444 56.400 0.247 0.000 0.900 43 E CB 0.566 30.391 29.700 0.207 0.000 0.993 43 E HN 0.679 nan 8.360 nan 0.000 0.482 44 S N -1.488 114.352 115.700 0.232 0.000 2.588 44 S HA 0.596 5.065 4.470 -0.000 0.000 0.269 44 S C 0.638 175.338 174.600 0.167 0.000 1.157 44 S CA -0.463 57.846 58.200 0.181 0.000 0.824 44 S CB 1.250 64.556 63.200 0.176 0.000 1.126 44 S HN -0.042 nan 8.310 nan 0.000 0.464 45 A N 1.238 124.130 122.820 0.120 0.000 1.902 45 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 45 A C 2.084 179.729 177.584 0.101 0.000 1.181 45 A CA 2.065 54.157 52.037 0.091 0.000 0.623 45 A CB -1.710 17.326 19.000 0.060 0.000 0.818 45 A HN 1.475 nan 8.150 nan 0.000 0.443 46 G N -0.569 108.311 108.800 0.134 0.000 2.418 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 46 G C 1.479 176.420 174.900 0.068 0.000 1.158 46 G CA 1.130 46.326 45.100 0.160 0.000 0.771 46 G HN 0.678 nan 8.290 nan 0.000 0.545 47 E N 0.407 120.688 120.200 0.136 0.000 2.106 47 E HA 0.038 4.387 4.350 -0.000 0.000 0.192 47 E C 2.714 179.324 176.600 0.017 0.000 0.984 47 E CA 0.877 57.272 56.400 -0.009 0.000 0.806 47 E CB -0.226 29.652 29.700 0.297 0.000 0.750 47 E HN 0.332 nan 8.360 nan 0.000 0.458 48 A N 1.315 124.201 122.820 0.110 0.000 1.902 48 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 48 A C 1.809 179.429 177.584 0.060 0.000 1.181 48 A CA 1.802 53.921 52.037 0.137 0.000 0.623 48 A CB -0.447 18.648 19.000 0.158 0.000 0.818 48 A HN 0.290 nan 8.150 nan 0.000 0.443 49 D N -1.128 119.285 120.400 0.022 0.000 2.117 49 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 49 D C 1.650 177.909 176.300 -0.070 0.000 0.982 49 D CA 1.233 55.230 54.000 -0.004 0.000 0.828 49 D CB -0.444 40.364 40.800 0.014 0.000 0.967 49 D HN 0.475 nan 8.370 nan 0.000 0.464 50 F N 1.898 121.657 119.950 -0.319 0.000 2.095 50 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 50 F C 2.191 177.792 175.800 -0.332 0.000 1.104 50 F CA 1.143 58.874 58.000 -0.448 0.000 1.232 50 F CB -0.363 38.029 39.000 -1.013 0.000 0.987 50 F HN -0.232 nan 8.300 nan 0.000 0.475 51 V N 0.680 120.417 119.914 -0.295 0.000 2.343 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 51 V C 2.774 178.722 176.094 -0.243 0.000 1.051 51 V CA 1.676 63.811 62.300 -0.276 0.000 1.036 51 V CB -1.678 30.144 31.823 -0.001 0.000 0.654 51 V HN 0.508 nan 8.190 nan 0.000 0.451 52 A N -0.694 122.059 122.820 -0.111 0.000 1.908 52 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 52 A C 2.273 179.788 177.584 -0.115 0.000 1.181 52 A CA 2.278 54.305 52.037 -0.018 0.000 0.627 52 A CB -0.553 18.497 19.000 0.083 0.000 0.818 52 A HN 0.595 nan 8.150 nan 0.000 0.445 53 Q N -1.086 118.599 119.800 -0.192 0.000 2.079 53 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 53 Q C 2.024 177.836 176.000 -0.314 0.000 0.974 53 Q CA 1.506 57.183 55.803 -0.210 0.000 0.840 53 Q CB -0.222 28.390 28.738 -0.210 0.000 0.898 53 Q HN 0.538 nan 8.270 nan 0.000 0.430 54 L N 0.075 120.997 121.223 -0.502 0.000 2.012 54 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 54 L C 2.167 178.807 176.870 -0.383 0.000 1.073 54 L CA 1.539 56.078 54.840 -0.502 0.000 0.748 54 L CB -0.598 41.058 42.059 -0.673 0.000 0.891 54 L HN 0.092 nan 8.230 nan 0.000 0.431 55 V N -0.857 118.807 119.914 -0.417 0.000 2.295 55 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 55 V C 2.465 178.245 176.094 -0.522 0.000 1.049 55 V CA 2.247 64.224 62.300 -0.537 0.000 1.024 55 V CB -1.095 30.246 31.823 -0.804 0.000 0.648 55 V HN 0.554 nan 8.190 nan 0.000 0.447 56 T N 0.058 114.381 114.554 -0.384 0.000 2.737 56 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 56 T C 1.660 176.289 174.700 -0.119 0.000 1.040 56 T CA 1.892 63.915 62.100 -0.128 0.000 1.142 56 T CB -0.279 68.608 68.868 0.031 0.000 0.861 56 T HN 0.664 nan 8.240 nan 0.000 0.456 57 E N 0.472 120.576 120.200 -0.160 0.000 2.371 57 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 57 E C 1.749 178.259 176.600 -0.150 0.000 1.012 57 E CA 0.374 56.695 56.400 -0.132 0.000 0.860 57 E CB 0.121 29.742 29.700 -0.132 0.000 0.811 57 E HN 0.452 nan 8.360 nan 0.000 0.502 58 N N 0.209 118.788 118.700 -0.202 0.000 2.332 58 N HA 0.149 4.889 4.740 -0.000 0.000 0.190 58 N C 0.200 175.583 175.510 -0.212 0.000 1.117 58 N CA 0.308 53.232 53.050 -0.210 0.000 0.883 58 N CB 1.331 39.666 38.487 -0.255 0.000 1.089 58 N HN 0.065 nan 8.380 nan 0.000 0.480 59 I N 2.433 122.861 120.570 -0.238 0.000 2.557 59 I HA 0.203 4.373 4.170 -0.000 0.000 0.277 59 I C -0.386 175.651 176.117 -0.134 0.000 1.106 59 I CA -0.278 60.893 61.300 -0.214 0.000 1.180 59 I CB 0.734 38.555 38.000 -0.298 0.000 1.392 59 I HN -0.196 nan 8.210 nan 0.000 0.506 60 Q N 3.071 122.825 119.800 -0.077 0.000 2.194 60 Q HA 0.429 4.768 4.340 -0.000 0.000 0.245 60 Q C -0.030 175.971 176.000 0.002 0.000 0.993 60 Q CA -0.976 54.814 55.803 -0.022 0.000 0.930 60 Q CB 0.920 29.641 28.738 -0.028 0.000 1.238 60 Q HN 0.439 nan 8.270 nan 0.000 0.486 61 N N -0.034 118.676 118.700 0.017 0.000 2.699 61 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 61 N C -1.127 174.397 175.510 0.023 0.000 0.993 61 N CA 0.522 53.581 53.050 0.014 0.000 0.759 61 N CB -0.696 37.793 38.487 0.003 0.000 0.906 61 N HN 0.493 nan 8.380 nan 0.000 0.541 62 T N -1.180 113.396 114.554 0.037 0.000 2.956 62 T HA 0.334 4.683 4.350 -0.000 0.000 0.312 62 T C 0.023 174.732 174.700 0.015 0.000 1.151 62 T CA -0.760 61.365 62.100 0.041 0.000 1.024 62 T CB 1.631 70.533 68.868 0.058 0.000 1.140 62 T HN 0.143 nan 8.240 nan 0.000 0.473 63 K N 1.828 122.214 120.400 -0.023 0.000 2.373 63 K HA 0.312 4.632 4.320 -0.000 0.000 0.202 63 K C 0.513 176.990 176.600 -0.206 0.000 1.025 63 K CA -0.272 55.955 56.287 -0.101 0.000 1.115 63 K CB 0.626 33.069 32.500 -0.093 0.000 0.858 63 K HN 0.364 nan 8.250 nan 0.000 0.525 64 S N 0.521 116.143 115.700 -0.130 0.000 2.614 64 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 64 S C -0.180 174.249 174.600 -0.284 0.000 1.303 64 S CA -0.498 57.578 58.200 -0.205 0.000 1.000 64 S CB 0.322 63.514 63.200 -0.013 0.000 0.935 64 S HN 0.046 nan 8.310 nan 0.000 0.551 65 Y N 0.083 120.311 120.300 -0.121 0.000 2.326 65 Y HA 0.434 4.985 4.550 0.001 0.000 0.324 65 Y C 0.290 176.057 175.900 -0.223 0.000 1.291 65 Y CA -0.760 57.259 58.100 -0.135 0.000 1.348 65 Y CB 0.479 38.800 38.460 -0.231 0.000 1.294 65 Y HN 0.188 nan 8.280 nan 0.000 0.525 66 V N 1.356 121.318 119.914 0.080 0.000 2.378 66 V HA 0.159 4.279 4.120 -0.000 0.000 0.288 66 V C -0.821 175.353 176.094 0.134 0.000 1.016 66 V CA -1.461 60.844 62.300 0.010 0.000 0.840 66 V CB 0.272 32.095 31.823 -0.001 0.000 0.994 66 V HN 0.697 nan 8.190 nan 0.000 0.431 67 W N 5.621 127.017 121.300 0.160 0.000 2.257 67 W HA 0.400 5.061 4.660 0.001 0.000 0.337 67 W C 0.462 177.045 176.519 0.106 0.000 1.321 67 W CA -0.293 57.135 57.345 0.139 0.000 1.267 67 W CB 0.450 29.938 29.460 0.046 0.000 1.187 67 W HN 0.572 nan 8.180 nan 0.000 0.565 68 I N -0.294 120.526 120.570 0.417 0.000 3.067 68 I HA 0.723 4.893 4.170 -0.000 0.000 0.312 68 I C 0.991 177.244 176.117 0.227 0.000 1.073 68 I CA -1.170 60.246 61.300 0.194 0.000 1.016 68 I CB 1.772 39.765 38.000 -0.012 0.000 1.227 68 I HN 0.535 nan 8.210 nan 0.000 0.456 69 G N 2.234 111.106 108.800 0.120 0.000 2.848 69 G HA2 0.129 4.089 3.960 -0.000 0.000 0.208 69 G HA3 0.129 4.089 3.960 -0.000 0.000 0.208 69 G C 0.139 175.150 174.900 0.184 0.000 1.152 69 G CA 0.088 45.307 45.100 0.199 0.000 0.789 69 G HN 0.412 nan 8.290 nan 0.000 0.531 70 L N 1.423 122.645 121.223 -0.001 0.000 2.265 70 L HA 0.689 5.028 4.340 -0.000 0.000 0.288 70 L C 0.249 177.014 176.870 -0.175 0.000 1.058 70 L CA -0.888 53.872 54.840 -0.134 0.000 0.809 70 L CB 0.572 42.437 42.059 -0.324 0.000 1.179 70 L HN 0.434 nan 8.230 nan 0.000 0.429 71 R N 2.914 123.253 120.500 -0.269 0.000 2.733 71 R HA 0.636 4.976 4.340 -0.000 0.000 0.272 71 R C -1.698 174.398 176.300 -0.341 0.000 1.029 71 R CA -1.104 54.742 56.100 -0.422 0.000 0.888 71 R CB 0.838 30.579 30.300 -0.931 0.000 1.251 71 R HN 0.167 nan 8.270 nan 0.000 0.464 72 V N 2.553 122.271 119.914 -0.326 0.000 2.521 72 V HA 0.039 4.158 4.120 -0.000 0.000 0.286 72 V C 0.250 176.177 176.094 -0.279 0.000 1.034 72 V CA -0.038 62.114 62.300 -0.245 0.000 1.045 72 V CB 1.137 32.831 31.823 -0.215 0.000 0.974 72 V HN 0.589 nan 8.190 nan 0.000 0.480 73 Q N 4.522 124.197 119.800 -0.207 0.000 3.159 73 Q HA 0.405 4.745 4.340 -0.000 0.000 0.280 73 Q C 0.495 176.403 176.000 -0.154 0.000 1.403 73 Q CA 0.253 55.945 55.803 -0.184 0.000 0.957 73 Q CB 0.596 29.258 28.738 -0.126 0.000 1.729 73 Q HN 0.991 nan 8.270 nan 0.000 0.551 74 G N -0.309 108.383 108.800 -0.181 0.000 2.328 74 G HA2 0.179 4.138 3.960 -0.000 0.000 0.295 74 G HA3 0.179 4.138 3.960 -0.000 0.000 0.295 74 G C -0.529 174.275 174.900 -0.160 0.000 1.413 74 G CA -0.738 44.276 45.100 -0.142 0.000 0.817 74 G HN 0.171 nan 8.290 nan 0.000 0.546 75 K N 0.261 120.586 120.400 -0.126 0.000 2.372 75 K HA 0.132 4.451 4.320 -0.000 0.000 0.200 75 K C 0.722 177.247 176.600 -0.125 0.000 1.022 75 K CA -0.193 56.021 56.287 -0.122 0.000 1.125 75 K CB 0.517 32.966 32.500 -0.085 0.000 0.855 75 K HN 0.654 nan 8.250 nan 0.000 0.524 76 E N 1.462 121.583 120.200 -0.131 0.000 2.436 76 E HA -0.057 4.293 4.350 -0.000 0.000 0.262 76 E C 0.194 176.664 176.600 -0.216 0.000 1.063 76 E CA 0.183 56.498 56.400 -0.141 0.000 0.944 76 E CB 0.695 30.321 29.700 -0.122 0.000 0.950 76 E HN -0.186 nan 8.360 nan 0.000 0.444 77 K N 0.637 120.876 120.400 -0.268 0.000 2.186 77 K HA -0.044 4.275 4.320 -0.000 0.000 0.202 77 K C 0.907 177.136 176.600 -0.618 0.000 1.052 77 K CA 1.134 57.099 56.287 -0.537 0.000 0.965 77 K CB 0.021 32.126 32.500 -0.659 0.000 0.746 77 K HN 0.798 nan 8.250 nan 0.000 0.457 78 Q N -2.472 117.138 119.800 -0.316 0.000 2.630 78 Q HA 0.320 4.660 4.340 -0.000 0.000 0.295 78 Q C -0.419 175.514 176.000 -0.113 0.000 0.944 78 Q CA -0.762 54.925 55.803 -0.193 0.000 0.766 78 Q CB 1.375 30.102 28.738 -0.018 0.000 1.471 78 Q HN -0.053 nan 8.270 nan 0.000 0.416 79 C N 0.462 119.712 119.300 -0.084 0.000 3.525 79 C HA 0.324 4.784 4.460 -0.000 0.000 0.289 79 C C 0.435 175.393 174.990 -0.054 0.000 1.496 79 C CA 0.238 59.215 59.018 -0.068 0.000 1.804 79 C CB -0.070 27.630 27.740 -0.067 0.000 2.708 79 C HN 0.687 nan 8.230 nan 0.000 0.642 80 S N 0.546 116.211 115.700 -0.057 0.000 2.474 80 S HA 0.253 4.722 4.470 -0.000 0.000 0.276 80 S C 0.738 175.283 174.600 -0.092 0.000 1.227 80 S CA 0.084 58.243 58.200 -0.068 0.000 1.050 80 S CB 1.451 64.603 63.200 -0.079 0.000 0.939 80 S HN 0.329 nan 8.310 nan 0.000 0.490 81 S N 2.377 118.036 115.700 -0.068 0.000 2.496 81 S HA 0.135 4.604 4.470 -0.000 0.000 0.224 81 S C 0.269 174.830 174.600 -0.066 0.000 0.996 81 S CA 0.154 58.319 58.200 -0.058 0.000 0.927 81 S CB -0.210 62.975 63.200 -0.025 0.000 0.774 81 S HN 0.863 nan 8.310 nan 0.000 0.524 82 E N -0.811 119.342 120.200 -0.079 0.000 2.367 82 E HA 0.319 4.669 4.350 -0.000 0.000 0.273 82 E C -1.538 175.021 176.600 -0.067 0.000 0.903 82 E CA -0.883 55.496 56.400 -0.034 0.000 0.764 82 E CB 1.150 30.875 29.700 0.041 0.000 1.252 82 E HN 0.305 nan 8.360 nan 0.000 0.446 83 W N 0.821 122.137 121.300 0.027 0.000 2.129 83 W HA 0.031 4.691 4.660 0.000 0.000 0.349 83 W C 1.809 178.339 176.519 0.018 0.000 1.279 83 W CA 0.059 57.418 57.345 0.022 0.000 1.306 83 W CB 0.638 30.110 29.460 0.020 0.000 1.140 83 W HN 0.610 nan 8.180 nan 0.000 0.613 84 S N -0.520 115.358 115.700 0.296 0.000 2.469 84 S HA -0.244 4.225 4.470 -0.000 0.000 0.238 84 S C 0.974 175.656 174.600 0.137 0.000 0.998 84 S CA 1.494 59.793 58.200 0.165 0.000 0.957 84 S CB -0.546 62.734 63.200 0.133 0.000 0.764 84 S HN 0.615 nan 8.310 nan 0.000 0.514 85 D N 0.100 120.598 120.400 0.162 0.000 2.340 85 D HA 0.300 4.940 4.640 -0.000 0.000 0.220 85 D C 1.423 177.779 176.300 0.094 0.000 1.039 85 D CA 0.545 54.601 54.000 0.093 0.000 0.866 85 D CB -0.606 40.220 40.800 0.043 0.000 0.913 85 D HN 0.535 nan 8.370 nan 0.000 0.523 86 G N -0.024 108.852 108.800 0.127 0.000 2.195 86 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 86 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 86 G C 0.445 175.417 174.900 0.121 0.000 0.984 86 G CA 0.334 45.495 45.100 0.102 0.000 0.633 86 G HN 0.849 nan 8.290 nan 0.000 0.525 87 S N 0.161 115.963 115.700 0.170 0.000 2.601 87 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 87 S C 0.476 175.235 174.600 0.265 0.000 1.305 87 S CA 0.474 58.785 58.200 0.185 0.000 1.022 87 S CB 1.816 65.109 63.200 0.154 0.000 0.940 87 S HN 0.783 nan 8.310 nan 0.000 0.525 88 S N 1.076 116.895 115.700 0.198 0.000 2.576 88 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 88 S C -0.070 174.679 174.600 0.247 0.000 1.339 88 S CA -0.777 57.521 58.200 0.165 0.000 1.039 88 S CB 0.637 63.900 63.200 0.106 0.000 0.902 88 S HN 0.622 nan 8.310 nan 0.000 0.516 89 V N 3.004 122.985 119.914 0.113 0.000 2.488 89 V HA 0.293 4.412 4.120 -0.000 0.000 0.277 89 V C 0.878 177.058 176.094 0.144 0.000 1.046 89 V CA 0.224 62.586 62.300 0.103 0.000 0.986 89 V CB 1.197 32.907 31.823 -0.189 0.000 0.989 89 V HN 1.019 nan 8.190 nan 0.000 0.475 90 S N 3.908 119.749 115.700 0.235 0.000 3.597 90 S HA 0.152 4.622 4.470 -0.000 0.000 0.206 90 S C 0.248 174.973 174.600 0.207 0.000 0.948 90 S CA -0.170 58.140 58.200 0.183 0.000 0.863 90 S CB -0.119 63.190 63.200 0.182 0.000 1.015 90 S HN 0.639 nan 8.310 nan 0.000 0.616 91 Y N 3.299 123.689 120.300 0.151 0.000 2.511 91 Y HA 0.474 5.024 4.550 -0.001 0.000 0.332 91 Y C -0.161 175.837 175.900 0.164 0.000 1.177 91 Y CA 0.301 58.481 58.100 0.132 0.000 1.422 91 Y CB 0.341 38.868 38.460 0.110 0.000 1.271 91 Y HN 0.349 nan 8.280 nan 0.000 0.550 92 E N 3.734 123.577 120.200 -0.595 0.000 2.383 92 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 92 E C -1.399 174.802 176.600 -0.664 0.000 0.918 92 E CA -1.044 55.061 56.400 -0.493 0.000 0.764 92 E CB 1.733 31.399 29.700 -0.058 0.000 1.252 92 E HN 0.557 nan 8.360 nan 0.000 0.449 93 N N 1.828 120.231 118.700 -0.495 0.000 2.636 93 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 93 N C -1.928 173.483 175.510 -0.164 0.000 1.817 93 N CA -0.350 52.526 53.050 -0.289 0.000 0.842 93 N CB 0.293 38.632 38.487 -0.247 0.000 1.353 93 N HN 0.353 nan 8.380 nan 0.000 0.500 94 W N 0.930 122.162 121.300 -0.112 0.000 2.150 94 W HA 0.374 5.034 4.660 -0.001 0.000 0.341 94 W C 0.827 177.302 176.519 -0.073 0.000 1.276 94 W CA -0.239 57.057 57.345 -0.082 0.000 1.238 94 W CB 0.585 29.994 29.460 -0.085 0.000 1.128 94 W HN 0.054 nan 8.180 nan 0.000 0.581 95 I N 3.273 123.977 120.570 0.224 0.000 2.395 95 I HA -0.032 4.137 4.170 -0.000 0.000 0.289 95 I C 1.388 177.532 176.117 0.045 0.000 1.023 95 I CA -0.459 60.892 61.300 0.085 0.000 1.350 95 I CB 1.386 39.413 38.000 0.045 0.000 1.409 95 I HN 0.542 nan 8.210 nan 0.000 0.507 96 E N 4.610 124.768 120.200 -0.072 0.000 2.065 96 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 96 E C 2.034 178.279 176.600 -0.592 0.000 1.016 96 E CA 1.876 58.137 56.400 -0.231 0.000 0.818 96 E CB -0.143 29.427 29.700 -0.216 0.000 0.749 96 E HN 0.828 nan 8.360 nan 0.000 0.453 97 A N 1.239 123.617 122.820 -0.737 0.000 2.178 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 97 A C 1.796 179.243 177.584 -0.228 0.000 1.157 97 A CA 1.031 52.598 52.037 -0.783 0.000 0.689 97 A CB -0.158 18.607 19.000 -0.392 0.000 0.787 97 A HN 0.049 nan 8.150 nan 0.000 0.465 98 E N -0.127 120.030 120.200 -0.071 0.000 2.385 98 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 98 E C 0.415 177.058 176.600 0.071 0.000 1.013 98 E CA 0.257 56.729 56.400 0.120 0.000 0.866 98 E CB -0.036 29.844 29.700 0.301 0.000 0.832 98 E HN 0.368 nan 8.360 nan 0.000 0.500 99 S N 1.356 116.971 115.700 -0.141 0.000 2.411 99 S HA 0.167 4.637 4.470 -0.000 0.000 0.304 99 S C -0.221 174.303 174.600 -0.127 0.000 1.098 99 S CA -0.443 57.508 58.200 -0.414 0.000 1.068 99 S CB -0.176 62.679 63.200 -0.575 0.000 1.032 99 S HN -0.099 nan 8.310 nan 0.000 0.511 100 K N 3.683 124.025 120.400 -0.097 0.000 2.291 100 K HA 0.189 4.508 4.320 -0.000 0.000 0.242 100 K C 0.819 177.384 176.600 -0.060 0.000 1.098 100 K CA -0.280 56.004 56.287 -0.004 0.000 1.036 100 K CB 0.403 32.915 32.500 0.019 0.000 1.655 100 K HN 0.611 nan 8.250 nan 0.000 0.432 101 T N -2.681 111.817 114.554 -0.093 0.000 3.134 101 T HA 0.197 4.547 4.350 -0.000 0.000 0.260 101 T C 0.566 175.141 174.700 -0.208 0.000 1.027 101 T CA -0.414 61.592 62.100 -0.157 0.000 0.913 101 T CB -0.235 68.507 68.868 -0.209 0.000 1.046 101 T HN 0.279 nan 8.240 nan 0.000 0.553 102 c N 0.826 119.343 118.600 -0.138 0.000 2.719 102 c HA 0.813 5.383 4.570 -0.000 0.000 0.327 102 c C -0.346 173.785 174.090 0.067 0.000 1.238 102 c CA -1.066 55.161 56.329 -0.169 0.000 1.727 102 c CB 1.438 43.808 42.510 -0.233 0.000 2.256 102 c HN 0.572 nan 8.230 nan 0.000 0.489 103 L N 1.236 122.549 121.223 0.150 0.000 2.354 103 L HA 0.849 5.189 4.340 -0.000 0.000 0.269 103 L C 0.255 177.312 176.870 0.312 0.000 1.005 103 L CA -0.065 54.878 54.840 0.172 0.000 0.819 103 L CB 1.895 43.987 42.059 0.056 0.000 1.311 103 L HN 0.866 nan 8.230 nan 0.000 0.423 104 G N 1.418 110.325 108.800 0.178 0.000 2.690 104 G HA2 0.677 4.637 3.960 -0.000 0.000 0.291 104 G HA3 0.677 4.637 3.960 -0.000 0.000 0.291 104 G C -1.467 173.578 174.900 0.242 0.000 1.403 104 G CA -0.698 44.514 45.100 0.187 0.000 0.864 104 G HN 0.344 nan 8.290 nan 0.000 0.480 105 L N 0.387 121.797 121.223 0.313 0.000 2.379 105 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 105 L C 0.351 177.506 176.870 0.474 0.000 1.084 105 L CA -0.739 54.348 54.840 0.412 0.000 0.802 105 L CB 1.668 44.000 42.059 0.455 0.000 1.175 105 L HN 0.796 nan 8.230 nan 0.000 0.448 106 E N 2.109 122.501 120.200 0.319 0.000 2.317 106 E HA 0.239 4.589 4.350 -0.000 0.000 0.270 106 E C -0.175 176.110 176.600 -0.526 0.000 0.885 106 E CA -0.869 55.581 56.400 0.082 0.000 0.760 106 E CB 2.153 31.965 29.700 0.187 0.000 1.227 106 E HN 0.531 nan 8.360 nan 0.000 0.434 107 K N 1.823 121.760 120.400 -0.773 0.000 2.063 107 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 107 K C 1.003 177.264 176.600 -0.565 0.000 1.048 107 K CA 2.098 57.735 56.287 -1.084 0.000 0.928 107 K CB 0.035 32.239 32.500 -0.492 0.000 0.713 107 K HN 0.498 nan 8.250 nan 0.000 0.442 108 E N -0.014 120.002 120.200 -0.308 0.000 2.267 108 E HA -0.121 4.228 4.350 -0.000 0.000 0.197 108 E C 1.170 177.681 176.600 -0.148 0.000 0.998 108 E CA 1.674 57.968 56.400 -0.176 0.000 0.830 108 E CB -0.129 29.512 29.700 -0.098 0.000 0.751 108 E HN 0.536 nan 8.360 nan 0.000 0.491 109 T N -3.607 110.847 114.554 -0.166 0.000 3.269 109 T HA 0.462 4.812 4.350 -0.000 0.000 0.269 109 T C 1.193 175.825 174.700 -0.113 0.000 0.993 109 T CA -0.072 61.969 62.100 -0.098 0.000 0.909 109 T CB 0.309 69.159 68.868 -0.031 0.000 1.115 109 T HN 0.187 nan 8.240 nan 0.000 0.543 110 G N 1.600 110.276 108.800 -0.208 0.000 2.233 110 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.270 110 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.270 110 G C 0.397 175.297 174.900 -0.000 0.000 1.011 110 G CA -0.069 44.946 45.100 -0.143 0.000 0.762 110 G HN 0.688 nan 8.290 nan 0.000 0.511 111 F N -2.565 117.407 119.950 0.037 0.000 3.084 111 F HA -0.246 4.280 4.527 -0.001 0.000 0.286 111 F C 1.688 177.543 175.800 0.090 0.000 0.855 111 F CA 1.666 59.704 58.000 0.062 0.000 1.091 111 F CB -1.606 37.408 39.000 0.022 0.000 1.177 111 F HN 0.484 nan 8.300 nan 0.000 0.542 112 R N -1.142 119.470 120.500 0.188 0.000 2.404 112 R HA 0.148 4.488 4.340 -0.000 0.000 0.237 112 R C 0.449 176.800 176.300 0.083 0.000 0.907 112 R CA -0.045 56.140 56.100 0.141 0.000 1.063 112 R CB 0.591 30.927 30.300 0.061 0.000 1.134 112 R HN -0.110 nan 8.270 nan 0.000 0.529 113 K N 0.422 120.886 120.400 0.107 0.000 2.259 113 K HA 0.217 4.537 4.320 -0.000 0.000 0.252 113 K C -0.959 175.804 176.600 0.271 0.000 0.936 113 K CA -0.581 55.727 56.287 0.035 0.000 0.810 113 K CB 1.455 33.958 32.500 0.006 0.000 1.143 113 K HN -0.097 nan 8.250 nan 0.000 0.427 114 W N 2.475 123.818 121.300 0.072 0.000 2.387 114 W HA 0.272 4.931 4.660 -0.002 0.000 0.310 114 W C 0.009 176.551 176.519 0.040 0.000 1.181 114 W CA -0.986 56.404 57.345 0.074 0.000 1.333 114 W CB -0.099 29.406 29.460 0.075 0.000 1.286 114 W HN -0.014 nan 8.180 nan 0.000 0.455 115 V N 4.551 124.599 119.914 0.223 0.000 2.439 115 V HA 0.148 4.268 4.120 -0.000 0.000 0.282 115 V C 0.215 176.300 176.094 -0.015 0.000 1.039 115 V CA -0.984 61.352 62.300 0.060 0.000 0.913 115 V CB 0.984 32.786 31.823 -0.034 0.000 0.983 115 V HN 0.310 nan 8.190 nan 0.000 0.460 116 N N 5.116 123.813 118.700 -0.006 0.000 2.452 116 N HA 0.499 5.238 4.740 -0.000 0.000 0.266 116 N C -0.468 174.998 175.510 -0.074 0.000 1.175 116 N CA 0.030 53.073 53.050 -0.012 0.000 0.945 116 N CB 0.364 38.857 38.487 0.009 0.000 1.063 116 N HN 0.722 nan 8.380 nan 0.000 0.472 117 I N -1.759 118.790 120.570 -0.035 0.000 2.994 117 I HA 0.421 4.591 4.170 -0.000 0.000 0.306 117 I C -1.009 175.212 176.117 0.174 0.000 1.195 117 I CA -1.405 59.886 61.300 -0.014 0.000 1.001 117 I CB 1.394 39.249 38.000 -0.242 0.000 1.244 117 I HN 0.278 nan 8.210 nan 0.000 0.437 118 Y N 3.578 123.927 120.300 0.082 0.000 2.650 118 Y HA 0.133 4.682 4.550 -0.001 0.000 0.331 118 Y C 0.977 177.031 175.900 0.257 0.000 1.165 118 Y CA -0.607 57.557 58.100 0.106 0.000 1.473 118 Y CB 0.798 39.315 38.460 0.095 0.000 1.224 118 Y HN 0.787 nan 8.280 nan 0.000 0.533 119 c N 3.939 122.446 118.600 -0.156 0.000 2.409 119 c HA -0.118 4.452 4.570 -0.000 0.000 0.284 119 c C 2.497 176.335 174.090 -0.420 0.000 1.354 119 c CA 1.479 57.647 56.329 -0.267 0.000 1.787 119 c CB -1.625 40.668 42.510 -0.360 0.000 1.900 119 c HN 1.104 nan 8.230 nan 0.000 0.520 120 G N -0.777 107.252 108.800 -1.284 0.000 2.920 120 G HA2 0.016 3.976 3.960 -0.000 0.000 0.208 120 G HA3 0.016 3.976 3.960 -0.000 0.000 0.208 120 G C 0.642 175.393 174.900 -0.249 0.000 1.159 120 G CA -0.064 44.482 45.100 -0.923 0.000 0.784 120 G HN 0.597 nan 8.290 nan 0.000 0.535 121 Q N 0.076 119.869 119.800 -0.010 0.000 2.373 121 Q HA 0.235 4.574 4.340 -0.000 0.000 0.255 121 Q C -0.374 175.838 176.000 0.353 0.000 0.980 121 Q CA 0.221 56.177 55.803 0.254 0.000 0.882 121 Q CB 0.650 29.535 28.738 0.246 0.000 1.249 121 Q HN 0.314 nan 8.270 nan 0.000 0.438 122 Q N 2.355 122.317 119.800 0.271 0.000 2.368 122 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 122 Q C -0.901 175.250 176.000 0.251 0.000 0.980 122 Q CA -0.273 55.714 55.803 0.307 0.000 0.887 122 Q CB 0.932 29.828 28.738 0.263 0.000 1.221 122 Q HN 0.398 nan 8.270 nan 0.000 0.458 123 N N 2.368 121.121 118.700 0.089 0.000 2.405 123 N HA 0.506 5.246 4.740 -0.000 0.000 0.285 123 N C -2.716 172.620 175.510 -0.290 0.000 1.262 123 N CA -1.621 51.242 53.050 -0.312 0.000 0.773 123 N CB 1.958 39.969 38.487 -0.793 0.000 1.490 123 N HN 0.246 nan 8.380 nan 0.000 0.486 124 P HA 0.367 nan 4.420 nan 0.000 0.277 124 P C -1.024 176.278 177.300 0.004 0.000 1.276 124 P CA 0.031 62.890 63.100 -0.401 0.000 0.788 124 P CB 0.595 31.945 31.700 -0.584 0.000 1.114 125 F N -3.792 116.113 119.950 -0.076 0.000 2.877 125 F HA 0.643 5.170 4.527 0.000 0.000 0.319 125 F C -1.915 173.930 175.800 0.075 0.000 1.174 125 F CA -1.299 56.728 58.000 0.046 0.000 0.903 125 F CB 0.393 39.474 39.000 0.136 0.000 1.357 125 F HN 0.010 nan 8.300 nan 0.000 0.472 126 V N 0.910 121.018 119.914 0.323 0.000 2.638 126 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 126 V C -0.692 175.622 176.094 0.367 0.000 1.052 126 V CA -0.747 61.697 62.300 0.240 0.000 0.885 126 V CB 1.499 33.412 31.823 0.150 0.000 0.999 126 V HN 1.089 nan 8.190 nan 0.000 0.424 127 c N 3.318 122.138 118.600 0.366 0.000 2.358 127 c HA 0.762 5.332 4.570 -0.000 0.000 0.354 127 c C 0.122 174.385 174.090 0.287 0.000 1.183 127 c CA -0.423 56.100 56.329 0.323 0.000 2.150 127 c CB 1.103 43.830 42.510 0.361 0.000 2.361 127 c HN 0.978 nan 8.230 nan 0.000 0.535 128 E N 0.398 120.736 120.200 0.231 0.000 2.331 128 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 128 E C -1.171 175.436 176.600 0.013 0.000 0.895 128 E CA -0.242 56.185 56.400 0.044 0.000 0.753 128 E CB 1.982 31.587 29.700 -0.158 0.000 1.216 128 E HN 0.903 nan 8.360 nan 0.000 0.434 129 A N 0.000 122.759 122.820 -0.101 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.922 52.037 -0.192 0.000 0.836 129 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486