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 1hbk_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMAQVFEECV SFINGLPRTI NLPNELKLDL YKYYKQSTIG NCNIKEPSAH DATA SEQUENCE KYIDRKKYEA WKSVENLNRE DAQKRYVDIV SEIFPYWQD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.364 175.328 0.059 0.000 0.993 0 H CA 0.000 56.071 56.048 0.038 0.000 1.023 0 H CB 0.000 29.785 29.762 0.038 0.000 1.292 1 M N 0.840 120.539 119.600 0.165 0.000 2.149 1 M HA -0.008 4.474 4.480 0.003 0.000 0.261 1 M C 2.442 178.830 176.300 0.146 0.000 1.064 1 M CA 1.741 57.122 55.300 0.135 0.000 1.102 1 M CB -0.958 31.682 32.600 0.066 0.000 1.369 1 M HN 0.377 nan 8.290 nan 0.000 0.408 2 A N -0.299 122.580 122.820 0.097 0.000 1.892 2 A HA -0.233 4.089 4.320 0.003 0.000 0.218 2 A C 2.070 179.750 177.584 0.160 0.000 1.188 2 A CA 1.841 53.943 52.037 0.109 0.000 0.631 2 A CB -0.636 18.392 19.000 0.047 0.000 0.822 2 A HN 0.492 nan 8.150 nan 0.000 0.447 3 Q N -0.650 119.221 119.800 0.118 0.000 2.172 3 Q HA 0.024 4.366 4.340 0.003 0.000 0.200 3 Q C 2.059 178.158 176.000 0.165 0.000 0.964 3 Q CA 1.258 57.128 55.803 0.111 0.000 0.855 3 Q CB -0.676 28.099 28.738 0.063 0.000 0.918 3 Q HN 0.433 nan 8.270 nan 0.000 0.444 4 V N 0.353 120.395 119.914 0.214 0.000 2.307 4 V HA -0.220 3.901 4.120 0.003 0.000 0.245 4 V C 1.840 178.115 176.094 0.302 0.000 1.045 4 V CA 1.739 64.221 62.300 0.304 0.000 1.024 4 V CB -0.578 31.429 31.823 0.306 0.000 0.651 4 V HN 0.324 nan 8.190 nan 0.000 0.449 5 F N 1.415 121.417 119.950 0.087 0.000 2.095 5 F HA -0.227 4.302 4.527 0.004 0.000 0.298 5 F C 2.505 178.288 175.800 -0.029 0.000 1.104 5 F CA 2.354 60.347 58.000 -0.012 0.000 1.232 5 F CB -0.387 38.570 39.000 -0.073 0.000 0.987 5 F HN 0.289 nan 8.300 nan 0.000 0.475 6 E N 0.067 120.235 120.200 -0.053 0.000 2.085 6 E HA -0.272 4.080 4.350 0.003 0.000 0.194 6 E C 2.090 178.629 176.600 -0.102 0.000 0.994 6 E CA 1.826 58.140 56.400 -0.143 0.000 0.801 6 E CB -0.325 29.383 29.700 0.013 0.000 0.743 6 E HN 0.643 nan 8.360 nan 0.000 0.453 7 E N -0.229 120.004 120.200 0.054 0.000 2.106 7 E HA -0.178 4.174 4.350 0.003 0.000 0.192 7 E C 2.199 178.921 176.600 0.203 0.000 0.984 7 E CA 0.933 57.448 56.400 0.191 0.000 0.806 7 E CB -0.177 29.731 29.700 0.346 0.000 0.750 7 E HN 0.354 nan 8.360 nan 0.000 0.458 8 C N 0.158 119.415 119.300 -0.072 0.000 2.446 8 C HA -0.088 4.374 4.460 0.003 0.000 0.277 8 C C 2.666 177.567 174.990 -0.147 0.000 1.275 8 C CA 0.485 59.210 59.018 -0.489 0.000 1.727 8 C CB -0.716 26.588 27.740 -0.727 0.000 2.010 8 C HN 0.206 nan 8.230 nan 0.000 0.486 9 V N 0.627 120.355 119.914 -0.309 0.000 2.295 9 V HA -0.193 3.929 4.120 0.003 0.000 0.246 9 V C 2.662 178.693 176.094 -0.105 0.000 1.049 9 V CA 2.580 64.711 62.300 -0.281 0.000 1.024 9 V CB -0.810 30.691 31.823 -0.537 0.000 0.648 9 V HN 0.609 nan 8.190 nan 0.000 0.447 10 S N -0.355 115.308 115.700 -0.061 0.000 2.370 10 S HA -0.225 4.247 4.470 0.003 0.000 0.226 10 S C 1.778 176.394 174.600 0.026 0.000 1.033 10 S CA 2.028 60.226 58.200 -0.004 0.000 1.011 10 S CB -0.507 62.718 63.200 0.043 0.000 0.852 10 S HN 0.632 nan 8.310 nan 0.000 0.457 11 F N 2.250 122.187 119.950 -0.021 0.000 2.134 11 F HA -0.118 4.411 4.527 0.004 0.000 0.299 11 F C 1.813 177.548 175.800 -0.108 0.000 1.097 11 F CA 1.142 59.134 58.000 -0.014 0.000 1.264 11 F CB -0.226 38.828 39.000 0.090 0.000 1.001 11 F HN 0.091 nan 8.300 nan 0.000 0.479 12 I N 0.856 121.332 120.570 -0.158 0.000 2.163 12 I HA -0.273 3.899 4.170 0.003 0.000 0.240 12 I C 1.999 177.961 176.117 -0.259 0.000 1.081 12 I CA 1.189 62.338 61.300 -0.251 0.000 1.353 12 I CB -1.640 36.358 38.000 -0.003 0.000 1.054 12 I HN 0.181 nan 8.210 nan 0.000 0.407 13 N N 1.234 119.833 118.700 -0.169 0.000 2.192 13 N HA -0.146 4.596 4.740 0.003 0.000 0.188 13 N C 1.809 177.218 175.510 -0.168 0.000 1.013 13 N CA 1.548 54.509 53.050 -0.149 0.000 0.863 13 N CB -0.585 37.836 38.487 -0.110 0.000 0.990 13 N HN 0.455 nan 8.380 nan 0.000 0.430 14 G N -0.133 108.535 108.800 -0.219 0.000 2.880 14 G HA2 0.120 4.082 3.960 0.003 0.000 0.209 14 G HA3 0.120 4.082 3.960 0.003 0.000 0.209 14 G C 0.500 175.236 174.900 -0.275 0.000 1.157 14 G CA -0.359 44.615 45.100 -0.210 0.000 0.779 14 G HN 0.159 nan 8.290 nan 0.000 0.539 15 L N 1.315 122.299 121.223 -0.398 0.000 2.573 15 L HA 0.069 4.411 4.340 0.003 0.000 0.290 15 L C -1.750 174.999 176.870 -0.201 0.000 1.247 15 L CA -1.173 53.436 54.840 -0.385 0.000 0.876 15 L CB 0.248 42.071 42.059 -0.393 0.000 1.123 15 L HN 0.007 nan 8.230 nan 0.000 0.505 16 P HA -0.014 nan 4.420 nan 0.000 0.264 16 P C -0.002 177.258 177.300 -0.066 0.000 1.183 16 P CA -0.211 62.842 63.100 -0.079 0.000 0.763 16 P CB 0.405 32.079 31.700 -0.044 0.000 0.807 17 R N 1.211 121.679 120.500 -0.053 0.000 2.377 17 R HA -0.071 4.271 4.340 0.003 0.000 0.207 17 R C 1.795 178.080 176.300 -0.025 0.000 1.075 17 R CA 0.896 56.970 56.100 -0.042 0.000 1.035 17 R CB -1.554 28.724 30.300 -0.035 0.000 0.857 17 R HN 0.527 nan 8.270 nan 0.000 0.475 18 T N -0.162 114.381 114.554 -0.017 0.000 2.852 18 T HA 0.042 4.394 4.350 0.003 0.000 0.256 18 T C 0.749 175.457 174.700 0.013 0.000 1.038 18 T CA -0.014 62.085 62.100 -0.001 0.000 1.141 18 T CB 0.053 68.924 68.868 0.006 0.000 0.869 18 T HN -0.048 nan 8.240 nan 0.000 0.439 19 I N 3.859 124.442 120.570 0.021 0.000 2.752 19 I HA 0.112 4.284 4.170 0.003 0.000 0.289 19 I C 0.413 176.558 176.117 0.046 0.000 1.197 19 I CA 0.399 61.733 61.300 0.056 0.000 1.432 19 I CB 0.125 38.183 38.000 0.097 0.000 1.359 19 I HN 0.469 nan 8.210 nan 0.000 0.571 20 N N 6.250 124.981 118.700 0.052 0.000 2.346 20 N HA 0.615 5.357 4.740 0.003 0.000 0.289 20 N C -1.454 174.083 175.510 0.046 0.000 1.027 20 N CA -0.972 52.100 53.050 0.037 0.000 0.864 20 N CB 1.810 40.310 38.487 0.021 0.000 1.370 20 N HN 0.132 nan 8.380 nan 0.000 0.481 21 L N 1.690 122.940 121.223 0.045 0.000 2.344 21 L HA 0.587 4.929 4.340 0.003 0.000 0.272 21 L C -2.005 174.878 176.870 0.021 0.000 1.035 21 L CA -2.345 52.519 54.840 0.039 0.000 0.807 21 L CB 0.245 42.336 42.059 0.053 0.000 1.237 21 L HN 0.538 nan 8.230 nan 0.000 0.442 22 P HA 0.106 nan 4.420 nan 0.000 0.269 22 P C -0.068 177.240 177.300 0.013 0.000 1.209 22 P CA -0.160 62.947 63.100 0.012 0.000 0.776 22 P CB 0.743 32.447 31.700 0.008 0.000 0.876 23 N N 1.480 120.188 118.700 0.013 0.000 2.094 23 N HA -0.179 4.563 4.740 0.003 0.000 0.191 23 N C 1.448 176.967 175.510 0.015 0.000 1.023 23 N CA 1.399 54.456 53.050 0.012 0.000 0.857 23 N CB -0.369 38.128 38.487 0.016 0.000 1.013 23 N HN 0.480 nan 8.380 nan 0.000 0.426 24 E N 0.373 120.584 120.200 0.019 0.000 2.153 24 E HA -0.099 4.253 4.350 0.003 0.000 0.194 24 E C 2.088 178.704 176.600 0.028 0.000 0.988 24 E CA 0.284 56.698 56.400 0.023 0.000 0.811 24 E CB -0.271 29.444 29.700 0.023 0.000 0.746 24 E HN 0.399 nan 8.360 nan 0.000 0.466 25 L N 0.681 121.917 121.223 0.022 0.000 2.072 25 L HA -0.124 4.218 4.340 0.003 0.000 0.205 25 L C 2.323 179.210 176.870 0.030 0.000 1.079 25 L CA 1.126 55.978 54.840 0.020 0.000 0.752 25 L CB 0.006 42.068 42.059 0.005 0.000 0.906 25 L HN 0.003 nan 8.230 nan 0.000 0.436 26 K N -0.361 120.056 120.400 0.029 0.000 2.057 26 K HA -0.183 4.139 4.320 0.003 0.000 0.207 26 K C 2.063 178.710 176.600 0.078 0.000 1.049 26 K CA 1.236 57.547 56.287 0.039 0.000 0.931 26 K CB -0.134 32.375 32.500 0.016 0.000 0.714 26 K HN 0.312 nan 8.250 nan 0.000 0.440 27 L N 1.040 122.299 121.223 0.060 0.000 2.083 27 L HA -0.230 4.112 4.340 0.003 0.000 0.209 27 L C 1.758 178.703 176.870 0.126 0.000 1.083 27 L CA 1.232 56.129 54.840 0.094 0.000 0.752 27 L CB -0.332 41.753 42.059 0.043 0.000 0.899 27 L HN 0.235 nan 8.230 nan 0.000 0.433 28 D N -0.098 120.351 120.400 0.081 0.000 2.097 28 D HA -0.170 4.472 4.640 0.003 0.000 0.195 28 D C 2.363 178.755 176.300 0.153 0.000 0.989 28 D CA 1.077 55.123 54.000 0.078 0.000 0.827 28 D CB -0.150 40.727 40.800 0.128 0.000 0.966 28 D HN 0.248 nan 8.370 nan 0.000 0.456 29 L N -0.150 121.157 121.223 0.140 0.000 2.046 29 L HA -0.221 4.121 4.340 0.003 0.000 0.208 29 L C 2.484 179.572 176.870 0.363 0.000 1.077 29 L CA 1.094 56.022 54.840 0.147 0.000 0.747 29 L CB -0.514 41.535 42.059 -0.018 0.000 0.896 29 L HN 0.093 nan 8.230 nan 0.000 0.432 30 Y N 1.736 122.116 120.300 0.133 0.000 2.097 30 Y HA -0.349 4.203 4.550 0.004 0.000 0.282 30 Y C 2.749 178.676 175.900 0.046 0.000 1.152 30 Y CA 2.292 60.446 58.100 0.091 0.000 1.136 30 Y CB -0.288 38.174 38.460 0.002 0.000 0.975 30 Y HN 0.148 nan 8.280 nan 0.000 0.498 31 K N -1.346 118.972 120.400 -0.135 0.000 2.057 31 K HA -0.241 4.081 4.320 0.003 0.000 0.207 31 K C 1.727 178.115 176.600 -0.353 0.000 1.049 31 K CA 1.968 58.054 56.287 -0.335 0.000 0.931 31 K CB -1.078 31.276 32.500 -0.242 0.000 0.714 31 K HN 0.368 nan 8.250 nan 0.000 0.440 32 Y N 0.139 120.466 120.300 0.045 0.000 2.314 32 Y HA -0.127 4.424 4.550 0.003 0.000 0.293 32 Y C 2.423 178.335 175.900 0.019 0.000 1.129 32 Y CA 0.676 58.822 58.100 0.077 0.000 1.201 32 Y CB -0.775 37.814 38.460 0.215 0.000 0.999 32 Y HN 0.164 nan 8.280 nan 0.000 0.541 33 Y N 1.205 121.582 120.300 0.129 0.000 2.114 33 Y HA -0.240 4.313 4.550 0.005 0.000 0.284 33 Y C 2.154 177.879 175.900 -0.291 0.000 1.143 33 Y CA 1.719 59.794 58.100 -0.042 0.000 1.135 33 Y CB -0.153 38.288 38.460 -0.031 0.000 0.980 33 Y HN -0.180 nan 8.280 nan 0.000 0.499 34 K N 0.093 120.152 120.400 -0.568 0.000 2.026 34 K HA -0.237 4.085 4.320 0.003 0.000 0.208 34 K C 2.080 178.312 176.600 -0.614 0.000 1.048 34 K CA 1.729 57.426 56.287 -0.982 0.000 0.929 34 K CB -0.754 30.495 32.500 -2.086 0.000 0.713 34 K HN 0.367 nan 8.250 nan 0.000 0.439 35 Q N 1.026 120.624 119.800 -0.338 0.000 2.226 35 Q HA -0.028 4.314 4.340 0.003 0.000 0.204 35 Q C 1.902 177.826 176.000 -0.127 0.000 0.975 35 Q CA 1.516 57.316 55.803 -0.005 0.000 0.866 35 Q CB -0.053 28.738 28.738 0.089 0.000 0.915 35 Q HN 0.186 nan 8.270 nan 0.000 0.440 36 S N -0.936 114.583 115.700 -0.302 0.000 2.362 36 S HA -0.102 4.370 4.470 0.003 0.000 0.221 36 S C 1.904 176.247 174.600 -0.429 0.000 1.032 36 S CA 1.455 59.361 58.200 -0.490 0.000 0.973 36 S CB -0.435 62.146 63.200 -1.031 0.000 0.849 36 S HN 0.781 nan 8.310 nan 0.000 0.465 37 T N 0.328 114.610 114.554 -0.454 0.000 2.852 37 T HA 0.214 4.566 4.350 0.003 0.000 0.256 37 T C 1.730 176.319 174.700 -0.184 0.000 1.038 37 T CA 0.690 62.589 62.100 -0.334 0.000 1.141 37 T CB -0.392 68.192 68.868 -0.474 0.000 0.869 37 T HN 0.309 nan 8.240 nan 0.000 0.439 38 I N 0.694 121.178 120.570 -0.143 0.000 2.927 38 I HA 0.424 4.596 4.170 0.003 0.000 0.268 38 I C 1.700 177.876 176.117 0.098 0.000 1.153 38 I CA 0.568 61.883 61.300 0.025 0.000 1.459 38 I CB -0.151 37.934 38.000 0.142 0.000 1.149 38 I HN 0.694 nan 8.210 nan 0.000 0.443 39 G N 1.020 109.894 108.800 0.124 0.000 2.451 39 G HA2 -0.211 3.751 3.960 0.003 0.000 0.208 39 G HA3 -0.211 3.751 3.960 0.003 0.000 0.208 39 G C -0.570 174.475 174.900 0.243 0.000 1.248 39 G CA -0.737 44.437 45.100 0.124 0.000 0.989 39 G HN 0.179 nan 8.290 nan 0.000 0.559 40 N N -0.447 118.293 118.700 0.067 0.000 2.292 40 N HA 0.197 4.939 4.740 0.003 0.000 0.242 40 N C 0.912 176.213 175.510 -0.347 0.000 1.243 40 N CA 0.598 53.592 53.050 -0.093 0.000 0.851 40 N CB 0.337 38.752 38.487 -0.120 0.000 1.093 40 N HN 1.084 nan 8.380 nan 0.000 0.450 41 C N 2.878 121.600 119.300 -0.963 0.000 2.523 41 C HA -0.001 4.461 4.460 0.003 0.000 0.406 41 C C 1.241 175.740 174.990 -0.818 0.000 1.449 41 C CA -0.259 57.673 59.018 -1.810 0.000 1.588 41 C CB -1.426 25.387 27.740 -1.544 0.000 2.514 41 C HN 0.811 nan 8.230 nan 0.000 0.606 42 N N 5.362 123.689 118.700 -0.621 0.000 2.238 42 N HA 0.151 4.893 4.740 0.003 0.000 0.235 42 N C -0.264 175.221 175.510 -0.041 0.000 1.209 42 N CA -0.147 52.798 53.050 -0.175 0.000 0.879 42 N CB -0.286 38.194 38.487 -0.013 0.000 1.136 42 N HN 0.816 nan 8.380 nan 0.000 0.517 43 I N -3.047 117.508 120.570 -0.025 0.000 3.100 43 I HA 0.573 4.745 4.170 0.003 0.000 0.312 43 I C -0.354 175.823 176.117 0.100 0.000 1.063 43 I CA -1.208 60.150 61.300 0.096 0.000 1.031 43 I CB 1.451 39.577 38.000 0.209 0.000 1.243 43 I HN -0.314 nan 8.210 nan 0.000 0.483 44 K N 1.587 122.019 120.400 0.052 0.000 2.237 44 K HA 0.142 4.464 4.320 0.003 0.000 0.270 44 K C -0.238 176.263 176.600 -0.165 0.000 1.015 44 K CA -0.353 55.925 56.287 -0.016 0.000 0.949 44 K CB 0.701 33.184 32.500 -0.029 0.000 0.976 44 K HN 0.584 nan 8.250 nan 0.000 0.472 45 E N 4.483 124.487 120.200 -0.327 0.000 2.415 45 E HA -0.004 4.348 4.350 0.003 0.000 0.260 45 E C -1.897 174.393 176.600 -0.515 0.000 1.016 45 E CA -1.387 54.500 56.400 -0.854 0.000 0.924 45 E CB 0.425 29.824 29.700 -0.502 0.000 0.961 45 E HN 0.254 nan 8.360 nan 0.000 0.459 46 P HA 0.008 nan 4.420 nan 0.000 0.276 46 P C -0.563 176.639 177.300 -0.163 0.000 1.252 46 P CA -0.554 62.411 63.100 -0.224 0.000 0.802 46 P CB 1.249 32.867 31.700 -0.136 0.000 1.035 47 S N -0.162 115.500 115.700 -0.065 0.000 2.562 47 S HA 0.244 4.716 4.470 0.003 0.000 0.281 47 S C 1.478 176.087 174.600 0.016 0.000 1.333 47 S CA 0.005 58.198 58.200 -0.012 0.000 1.052 47 S CB -0.202 63.025 63.200 0.044 0.000 0.884 47 S HN 0.507 nan 8.310 nan 0.000 0.506 48 A N 3.260 126.101 122.820 0.035 0.000 2.239 48 A HA 0.016 4.338 4.320 0.003 0.000 0.209 48 A C 1.610 179.272 177.584 0.130 0.000 1.171 48 A CA 1.412 53.485 52.037 0.060 0.000 0.768 48 A CB -0.860 18.178 19.000 0.062 0.000 0.790 48 A HN 1.048 nan 8.150 nan 0.000 0.478 49 H N 0.260 119.353 119.070 0.038 0.000 2.502 49 H HA 0.133 4.692 4.556 0.004 0.000 0.283 49 H C 0.362 175.732 175.328 0.071 0.000 1.015 49 H CA 1.130 57.210 56.048 0.053 0.000 1.298 49 H CB 0.006 29.783 29.762 0.026 0.000 1.411 49 H HN 0.292 nan 8.280 nan 0.000 0.556 50 K N 1.103 121.525 120.400 0.038 0.000 2.222 50 K HA -0.016 4.306 4.320 0.003 0.000 0.243 50 K C 0.004 176.615 176.600 0.017 0.000 1.160 50 K CA -0.374 55.910 56.287 -0.005 0.000 1.090 50 K CB 0.112 32.623 32.500 0.018 0.000 1.694 50 K HN 0.262 nan 8.250 nan 0.000 0.361 51 Y N 2.443 122.687 120.300 -0.093 0.000 2.002 51 Y HA -0.391 4.160 4.550 0.003 0.000 0.268 51 Y C 1.661 177.542 175.900 -0.031 0.000 1.177 51 Y CA 1.947 60.014 58.100 -0.056 0.000 1.111 51 Y CB 0.091 38.508 38.460 -0.071 0.000 0.952 51 Y HN 0.400 nan 8.280 nan 0.000 0.491 52 I N 0.272 120.819 120.570 -0.039 0.000 2.179 52 I HA -0.277 3.895 4.170 0.003 0.000 0.242 52 I C 2.043 178.084 176.117 -0.127 0.000 1.088 52 I CA 1.633 62.864 61.300 -0.115 0.000 1.357 52 I CB -1.563 36.418 38.000 -0.032 0.000 1.051 52 I HN 0.289 nan 8.210 nan 0.000 0.409 53 D N 0.435 120.795 120.400 -0.066 0.000 2.149 53 D HA -0.220 4.422 4.640 0.003 0.000 0.198 53 D C 2.265 178.565 176.300 0.000 0.000 0.990 53 D CA 1.105 55.089 54.000 -0.027 0.000 0.839 53 D CB -0.219 40.581 40.800 0.001 0.000 0.948 53 D HN 0.140 nan 8.370 nan 0.000 0.460 54 R N 1.486 121.957 120.500 -0.049 0.000 2.075 54 R HA -0.023 4.319 4.340 0.003 0.000 0.232 54 R C 1.860 178.154 176.300 -0.009 0.000 1.126 54 R CA 1.204 57.292 56.100 -0.021 0.000 0.963 54 R CB -0.155 30.104 30.300 -0.068 0.000 0.858 54 R HN 0.033 nan 8.270 nan 0.000 0.435 55 K N 0.357 120.654 120.400 -0.172 0.000 2.097 55 K HA -0.139 4.183 4.320 0.003 0.000 0.206 55 K C 2.008 178.588 176.600 -0.033 0.000 1.049 55 K CA 1.643 57.831 56.287 -0.166 0.000 0.933 55 K CB -0.072 32.253 32.500 -0.292 0.000 0.717 55 K HN 0.222 nan 8.250 nan 0.000 0.442 56 K N -0.073 120.304 120.400 -0.038 0.000 2.057 56 K HA -0.174 4.148 4.320 0.003 0.000 0.206 56 K C 2.127 178.919 176.600 0.319 0.000 1.050 56 K CA 1.288 57.572 56.287 -0.005 0.000 0.935 56 K CB -0.304 32.025 32.500 -0.285 0.000 0.715 56 K HN 0.114 nan 8.250 nan 0.000 0.439 57 Y N 2.490 122.887 120.300 0.161 0.000 2.097 57 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 57 Y C 2.055 178.043 175.900 0.147 0.000 1.152 57 Y CA 1.647 59.866 58.100 0.198 0.000 1.136 57 Y CB 0.059 38.572 38.460 0.088 0.000 0.975 57 Y HN 0.033 nan 8.280 nan 0.000 0.498 58 E N 0.283 120.570 120.200 0.146 0.000 2.150 58 E HA -0.179 4.173 4.350 0.003 0.000 0.193 58 E C 2.385 178.981 176.600 -0.008 0.000 0.985 58 E CA 0.978 57.385 56.400 0.012 0.000 0.814 58 E CB -0.612 29.130 29.700 0.071 0.000 0.752 58 E HN 0.604 nan 8.360 nan 0.000 0.466 59 A N 1.362 124.226 122.820 0.073 0.000 1.858 59 A HA -0.186 4.136 4.320 0.003 0.000 0.216 59 A C 2.000 179.643 177.584 0.098 0.000 1.190 59 A CA 1.388 53.474 52.037 0.080 0.000 0.617 59 A CB -0.999 18.089 19.000 0.147 0.000 0.827 59 A HN 0.382 nan 8.150 nan 0.000 0.443 60 W N 1.077 122.335 121.300 -0.070 0.000 2.333 60 W HA -0.125 4.538 4.660 0.004 0.000 0.316 60 W C 1.991 178.380 176.519 -0.217 0.000 1.215 60 W CA 1.882 59.132 57.345 -0.159 0.000 1.278 60 W CB -0.439 28.949 29.460 -0.119 0.000 1.154 60 W HN 0.168 nan 8.180 nan 0.000 0.486 61 K N 0.511 120.753 120.400 -0.264 0.000 2.103 61 K HA -0.171 4.151 4.320 0.003 0.000 0.207 61 K C 2.199 178.688 176.600 -0.186 0.000 1.048 61 K CA 1.864 57.915 56.287 -0.395 0.000 0.930 61 K CB -1.050 31.153 32.500 -0.495 0.000 0.716 61 K HN 0.352 nan 8.250 nan 0.000 0.444 62 S N 0.466 116.105 115.700 -0.102 0.000 2.474 62 S HA -0.079 4.393 4.470 0.003 0.000 0.235 62 S C 1.623 176.199 174.600 -0.039 0.000 0.997 62 S CA 1.044 59.209 58.200 -0.059 0.000 0.949 62 S CB -0.391 62.787 63.200 -0.036 0.000 0.766 62 S HN 0.092 nan 8.310 nan 0.000 0.517 63 V N -0.935 118.961 119.914 -0.030 0.000 3.249 63 V HA 0.411 4.533 4.120 0.003 0.000 0.338 63 V C 0.309 176.414 176.094 0.018 0.000 1.363 63 V CA -0.662 61.642 62.300 0.008 0.000 1.205 63 V CB -1.272 30.544 31.823 -0.012 0.000 1.164 63 V HN 0.395 nan 8.190 nan 0.000 0.458 64 E N 2.073 122.249 120.200 -0.041 0.000 2.502 64 E HA -0.004 4.348 4.350 0.003 0.000 0.261 64 E C 0.602 177.186 176.600 -0.027 0.000 0.974 64 E CA 0.807 57.167 56.400 -0.068 0.000 0.936 64 E CB 0.080 29.711 29.700 -0.116 0.000 0.926 64 E HN 0.589 nan 8.360 nan 0.000 0.459 65 N N 1.135 119.822 118.700 -0.022 0.000 2.878 65 N HA -0.221 4.521 4.740 0.003 0.000 0.247 65 N C -0.870 174.644 175.510 0.006 0.000 1.021 65 N CA 0.567 53.611 53.050 -0.011 0.000 0.873 65 N CB -1.280 37.197 38.487 -0.016 0.000 1.128 65 N HN 0.319 nan 8.380 nan 0.000 0.571 66 L N 2.444 123.682 121.223 0.025 0.000 2.305 66 L HA 0.357 4.699 4.340 0.003 0.000 0.281 66 L C 0.594 177.473 176.870 0.016 0.000 1.085 66 L CA -0.732 54.130 54.840 0.038 0.000 0.813 66 L CB 0.822 42.936 42.059 0.091 0.000 1.157 66 L HN 0.258 nan 8.230 nan 0.000 0.436 67 N N 3.392 122.091 118.700 -0.002 0.000 2.399 67 N HA 0.088 4.830 4.740 0.003 0.000 0.250 67 N C 0.894 176.376 175.510 -0.048 0.000 1.272 67 N CA -0.083 52.954 53.050 -0.022 0.000 0.928 67 N CB 0.271 38.744 38.487 -0.024 0.000 1.158 67 N HN 0.640 nan 8.380 nan 0.000 0.463 68 R N 0.034 120.490 120.500 -0.074 0.000 2.103 68 R HA -0.275 4.067 4.340 0.003 0.000 0.242 68 R C 1.557 177.757 176.300 -0.166 0.000 1.142 68 R CA 2.132 58.148 56.100 -0.139 0.000 0.960 68 R CB -0.310 29.907 30.300 -0.140 0.000 0.858 68 R HN 0.916 nan 8.270 nan 0.000 0.439 69 E N -0.001 120.135 120.200 -0.107 0.000 2.072 69 E HA -0.190 4.162 4.350 0.003 0.000 0.191 69 E C 1.205 177.752 176.600 -0.088 0.000 0.985 69 E CA 1.673 58.018 56.400 -0.092 0.000 0.801 69 E CB -0.074 29.598 29.700 -0.045 0.000 0.750 69 E HN 0.323 nan 8.360 nan 0.000 0.452 70 D N 0.383 120.740 120.400 -0.071 0.000 2.178 70 D HA -0.076 4.566 4.640 0.003 0.000 0.202 70 D C 1.814 178.049 176.300 -0.108 0.000 0.974 70 D CA 1.267 55.225 54.000 -0.069 0.000 0.841 70 D CB -0.171 40.608 40.800 -0.036 0.000 0.953 70 D HN 0.353 nan 8.370 nan 0.000 0.478 71 A N 0.686 123.451 122.820 -0.092 0.000 1.929 71 A HA -0.179 4.143 4.320 0.003 0.000 0.216 71 A C 2.114 179.599 177.584 -0.164 0.000 1.176 71 A CA 1.114 53.117 52.037 -0.057 0.000 0.628 71 A CB -0.451 18.552 19.000 0.005 0.000 0.816 71 A HN 0.175 nan 8.150 nan 0.000 0.444 72 Q N -0.545 119.086 119.800 -0.282 0.000 2.079 72 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 72 Q C 2.162 178.159 176.000 -0.005 0.000 0.974 72 Q CA 1.617 57.230 55.803 -0.316 0.000 0.840 72 Q CB -0.178 28.303 28.738 -0.429 0.000 0.898 72 Q HN 0.692 nan 8.270 nan 0.000 0.430 73 K N 1.004 121.372 120.400 -0.054 0.000 2.057 73 K HA -0.153 4.169 4.320 0.003 0.000 0.207 73 K C 2.040 178.595 176.600 -0.075 0.000 1.049 73 K CA 1.096 57.370 56.287 -0.023 0.000 0.931 73 K CB 0.110 32.586 32.500 -0.040 0.000 0.714 73 K HN 0.072 nan 8.250 nan 0.000 0.440 74 R N -0.812 119.550 120.500 -0.229 0.000 2.092 74 R HA -0.165 4.177 4.340 0.003 0.000 0.231 74 R C 2.317 178.443 176.300 -0.289 0.000 1.119 74 R CA 1.565 57.407 56.100 -0.430 0.000 0.970 74 R CB -0.500 29.164 30.300 -1.061 0.000 0.864 74 R HN 0.311 nan 8.270 nan 0.000 0.440 75 Y N 1.469 121.635 120.300 -0.222 0.000 2.097 75 Y HA -0.265 4.288 4.550 0.004 0.000 0.282 75 Y C 2.206 178.099 175.900 -0.011 0.000 1.152 75 Y CA 1.582 59.706 58.100 0.040 0.000 1.136 75 Y CB -0.306 38.330 38.460 0.293 0.000 0.975 75 Y HN -0.251 nan 8.280 nan 0.000 0.498 76 V N 0.543 120.586 119.914 0.216 0.000 2.407 76 V HA -0.305 3.817 4.120 0.003 0.000 0.248 76 V C 1.961 178.033 176.094 -0.037 0.000 1.055 76 V CA 2.146 64.467 62.300 0.035 0.000 1.049 76 V CB -0.689 31.218 31.823 0.140 0.000 0.662 76 V HN 0.419 nan 8.190 nan 0.000 0.455 77 D N 0.023 120.410 120.400 -0.022 0.000 2.117 77 D HA -0.098 4.544 4.640 0.003 0.000 0.198 77 D C 2.093 178.355 176.300 -0.063 0.000 0.982 77 D CA 1.262 55.246 54.000 -0.026 0.000 0.828 77 D CB -0.174 40.599 40.800 -0.044 0.000 0.967 77 D HN 0.396 nan 8.370 nan 0.000 0.464 78 I N 0.487 120.992 120.570 -0.109 0.000 2.179 78 I HA -0.244 3.928 4.170 0.003 0.000 0.242 78 I C 2.422 178.459 176.117 -0.132 0.000 1.088 78 I CA 0.670 61.903 61.300 -0.113 0.000 1.357 78 I CB -0.166 37.764 38.000 -0.117 0.000 1.051 78 I HN -0.112 nan 8.210 nan 0.000 0.409 79 V N 0.174 119.966 119.914 -0.203 0.000 2.287 79 V HA -0.299 3.823 4.120 0.003 0.000 0.248 79 V C 2.487 178.543 176.094 -0.064 0.000 1.053 79 V CA 2.271 64.482 62.300 -0.148 0.000 1.027 79 V CB -0.757 30.848 31.823 -0.363 0.000 0.646 79 V HN 0.391 nan 8.190 nan 0.000 0.447 80 S N -0.547 115.127 115.700 -0.044 0.000 2.400 80 S HA -0.250 4.222 4.470 0.003 0.000 0.232 80 S C 1.986 176.599 174.600 0.022 0.000 1.025 80 S CA 1.641 59.916 58.200 0.124 0.000 0.993 80 S CB -0.307 63.008 63.200 0.191 0.000 0.808 80 S HN 0.680 nan 8.310 nan 0.000 0.478 81 E N 1.228 121.407 120.200 -0.035 0.000 2.077 81 E HA -0.052 4.300 4.350 0.003 0.000 0.193 81 E C 1.650 178.173 176.600 -0.128 0.000 0.989 81 E CA 1.137 57.500 56.400 -0.063 0.000 0.800 81 E CB -0.164 29.497 29.700 -0.065 0.000 0.746 81 E HN 0.585 nan 8.360 nan 0.000 0.452 82 I N -1.394 119.043 120.570 -0.222 0.000 2.731 82 I HA 0.016 4.188 4.170 0.003 0.000 0.260 82 I C 0.001 175.701 176.117 -0.695 0.000 1.138 82 I CA 0.230 61.238 61.300 -0.486 0.000 1.461 82 I CB 0.352 37.953 38.000 -0.666 0.000 1.128 82 I HN -0.066 nan 8.210 nan 0.000 0.438 83 F N 0.761 120.626 119.950 -0.141 0.000 2.550 83 F HA 0.363 4.890 4.527 0.000 0.000 0.348 83 F C -1.962 173.549 175.800 -0.482 0.000 1.219 83 F CA -2.202 55.526 58.000 -0.454 0.000 1.203 83 F CB 0.201 38.997 39.000 -0.341 0.000 1.436 83 F HN -0.219 nan 8.300 nan 0.000 0.541 84 P HA -0.225 nan 4.420 nan 0.000 0.217 84 P C 1.127 178.340 177.300 -0.144 0.000 1.148 84 P CA 1.670 64.731 63.100 -0.064 0.000 0.828 84 P CB -0.200 31.516 31.700 0.026 0.000 0.783 85 Y N -2.670 117.639 120.300 0.015 0.000 2.490 85 Y HA 0.063 4.614 4.550 0.002 0.000 0.281 85 Y C 2.081 177.836 175.900 -0.242 0.000 1.174 85 Y CA -1.308 56.731 58.100 -0.103 0.000 1.295 85 Y CB -1.984 36.471 38.460 -0.008 0.000 1.062 85 Y HN 0.126 nan 8.280 nan 0.000 0.522 86 W N 1.657 122.582 121.300 -0.624 0.000 2.308 86 W HA -0.299 4.363 4.660 0.002 0.000 0.301 86 W C 1.041 177.249 176.519 -0.518 0.000 1.220 86 W CA 1.775 58.494 57.345 -1.042 0.000 1.240 86 W CB -0.922 27.615 29.460 -1.537 0.000 1.142 86 W HN 0.323 nan 8.180 nan 0.000 0.521 87 Q N 1.211 120.204 119.800 -1.346 0.000 2.320 87 Q HA 0.016 4.358 4.340 0.003 0.000 0.201 87 Q C -0.115 175.594 176.000 -0.485 0.000 0.910 87 Q CA -0.050 55.071 55.803 -1.136 0.000 0.946 87 Q CB 0.055 27.718 28.738 -1.792 0.000 1.062 87 Q HN 0.083 nan 8.270 nan 0.000 0.503 88 D N 0.000 120.222 120.400 -0.296 0.000 6.856 88 D HA 0.000 4.642 4.640 0.003 0.000 0.175 88 D CA 0.000 53.919 54.000 -0.134 0.000 0.868 88 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 88 D HN 0.000 nan 8.370 nan 0.000 0.683