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 2hze_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHQMAEEFVQ QRLANNKVTI FVKYTCPFCR NALDILNKFS FKRGAYEIVD DATA SEQUENCE IKEFKPENEL RDYFEQITGG KTVPRIFFGK TSIGGYSDLL EIDNMDALGD DATA SEQUENCE ILSSIGVLRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.382 175.328 0.090 0.000 0.993 -2 H CA 0.000 56.071 56.048 0.039 0.000 1.023 -2 H CB 0.000 29.774 29.762 0.020 0.000 1.292 -1 H N 1.122 120.205 119.070 0.020 0.000 3.278 -1 H HA 0.191 4.751 4.556 0.007 0.000 0.326 -1 H C -0.934 174.392 175.328 -0.003 0.000 1.113 -1 H CA -0.187 55.854 56.048 -0.011 0.000 1.553 -1 H CB 1.271 31.040 29.762 0.012 0.000 1.997 -1 H HN 0.158 nan 8.280 nan 0.000 0.456 0 Q N 5.639 125.285 119.800 -0.256 0.000 2.274 0 Q HA 0.138 4.482 4.340 0.006 0.000 0.280 0 Q C -0.211 175.677 176.000 -0.187 0.000 1.047 0 Q CA -0.401 55.322 55.803 -0.133 0.000 0.907 0 Q CB 0.557 29.294 28.738 -0.002 0.000 1.171 0 Q HN 0.571 nan 8.270 nan 0.000 0.381 1 M N 2.868 122.430 119.600 -0.063 0.000 2.238 1 M HA 0.058 4.542 4.480 0.006 0.000 0.347 1 M C 1.069 177.304 176.300 -0.109 0.000 1.173 1 M CA 0.246 55.517 55.300 -0.049 0.000 1.147 1 M CB 0.570 33.137 32.600 -0.055 0.000 1.547 1 M HN 0.893 nan 8.290 nan 0.000 0.455 2 A N 2.770 125.428 122.820 -0.270 0.000 1.927 2 A HA -0.222 4.102 4.320 0.006 0.000 0.220 2 A C 2.028 179.107 177.584 -0.841 0.000 1.185 2 A CA 2.292 53.834 52.037 -0.826 0.000 0.639 2 A CB -0.766 17.764 19.000 -0.784 0.000 0.820 2 A HN 0.950 nan 8.150 nan 0.000 0.451 3 E N -0.114 119.510 120.200 -0.959 0.000 2.097 3 E HA -0.274 4.080 4.350 0.006 0.000 0.196 3 E C 1.870 178.159 176.600 -0.519 0.000 1.000 3 E CA 1.702 57.405 56.400 -1.163 0.000 0.804 3 E CB -0.191 29.110 29.700 -0.664 0.000 0.740 3 E HN 0.784 nan 8.360 nan 0.000 0.454 4 E N -0.323 119.705 120.200 -0.286 0.000 2.072 4 E HA -0.164 4.190 4.350 0.006 0.000 0.191 4 E C 1.886 178.437 176.600 -0.080 0.000 0.985 4 E CA 1.008 57.329 56.400 -0.132 0.000 0.801 4 E CB -0.293 29.371 29.700 -0.059 0.000 0.750 4 E HN 0.313 nan 8.360 nan 0.000 0.452 5 F N 1.384 121.198 119.950 -0.226 0.000 2.126 5 F HA -0.238 4.295 4.527 0.010 0.000 0.299 5 F C 1.997 177.733 175.800 -0.107 0.000 1.096 5 F CA 1.154 59.069 58.000 -0.141 0.000 1.255 5 F CB -0.160 38.706 39.000 -0.223 0.000 0.997 5 F HN -0.198 nan 8.300 nan 0.000 0.479 6 V N 0.234 120.036 119.914 -0.187 0.000 2.255 6 V HA -0.249 3.875 4.120 0.006 0.000 0.243 6 V C 2.445 178.462 176.094 -0.130 0.000 1.038 6 V CA 1.910 64.089 62.300 -0.202 0.000 1.008 6 V CB -0.745 30.927 31.823 -0.252 0.000 0.645 6 V HN 0.288 nan 8.190 nan 0.000 0.449 7 Q N -0.187 119.529 119.800 -0.140 0.000 2.170 7 Q HA -0.215 4.128 4.340 0.006 0.000 0.203 7 Q C 2.233 178.180 176.000 -0.088 0.000 0.976 7 Q CA 1.460 57.207 55.803 -0.094 0.000 0.858 7 Q CB -0.399 28.302 28.738 -0.061 0.000 0.907 7 Q HN 0.697 nan 8.270 nan 0.000 0.433 8 Q N -0.114 119.625 119.800 -0.101 0.000 2.234 8 Q HA -0.102 4.241 4.340 0.006 0.000 0.206 8 Q C 1.648 177.583 176.000 -0.108 0.000 0.980 8 Q CA 0.829 56.577 55.803 -0.092 0.000 0.869 8 Q CB 0.121 28.806 28.738 -0.088 0.000 0.912 8 Q HN 0.196 nan 8.270 nan 0.000 0.436 9 R N -0.169 120.250 120.500 -0.134 0.000 2.297 9 R HA 0.151 4.495 4.340 0.006 0.000 0.197 9 R C 0.439 176.665 176.300 -0.123 0.000 0.943 9 R CA 0.249 56.256 56.100 -0.156 0.000 1.038 9 R CB 0.080 30.244 30.300 -0.228 0.000 0.957 9 R HN 0.234 nan 8.270 nan 0.000 0.484 10 L N 0.791 121.956 121.223 -0.097 0.000 2.375 10 L HA 0.555 4.899 4.340 0.006 0.000 0.271 10 L C 0.190 177.041 176.870 -0.033 0.000 1.107 10 L CA -0.663 54.133 54.840 -0.073 0.000 0.806 10 L CB 1.319 43.316 42.059 -0.103 0.000 1.146 10 L HN -0.048 nan 8.230 nan 0.000 0.447 11 A N 1.386 124.206 122.820 -0.001 0.000 2.606 11 A HA 0.397 4.721 4.320 0.006 0.000 0.293 11 A C 0.048 177.653 177.584 0.036 0.000 1.082 11 A CA -0.704 51.339 52.037 0.010 0.000 0.685 11 A CB 1.227 20.226 19.000 -0.001 0.000 1.284 11 A HN 0.665 nan 8.150 nan 0.000 0.408 12 N N 0.428 119.148 118.700 0.033 0.000 2.104 12 N HA -0.113 4.631 4.740 0.006 0.000 0.190 12 N C 0.084 175.621 175.510 0.044 0.000 1.024 12 N CA 1.785 54.862 53.050 0.044 0.000 0.853 12 N CB -0.210 38.297 38.487 0.034 0.000 1.008 12 N HN 0.686 nan 8.380 nan 0.000 0.424 13 N N 0.173 118.892 118.700 0.031 0.000 2.908 13 N HA 0.171 4.914 4.740 0.006 0.000 0.316 13 N C -0.841 174.685 175.510 0.026 0.000 1.619 13 N CA -0.207 52.858 53.050 0.025 0.000 1.045 13 N CB 0.917 39.416 38.487 0.019 0.000 1.357 13 N HN 0.104 nan 8.380 nan 0.000 0.501 14 K N 0.155 120.574 120.400 0.033 0.000 2.546 14 K HA 0.404 4.728 4.320 0.006 0.000 0.264 14 K C -1.682 174.948 176.600 0.049 0.000 0.937 14 K CA -0.646 55.657 56.287 0.025 0.000 0.833 14 K CB 1.826 34.334 32.500 0.014 0.000 1.378 14 K HN -0.126 nan 8.250 nan 0.000 0.432 15 V N 2.732 122.655 119.914 0.014 0.000 2.407 15 V HA 0.394 4.518 4.120 0.006 0.000 0.278 15 V C -0.583 175.596 176.094 0.141 0.000 1.037 15 V CA -0.270 62.091 62.300 0.102 0.000 0.900 15 V CB 1.483 33.265 31.823 -0.068 0.000 0.983 15 V HN 0.826 nan 8.190 nan 0.000 0.459 16 T N 6.553 121.220 114.554 0.189 0.000 2.812 16 T HA 0.597 4.950 4.350 0.006 0.000 0.282 16 T C -0.559 174.205 174.700 0.107 0.000 0.990 16 T CA -0.174 61.939 62.100 0.021 0.000 0.960 16 T CB 1.430 70.250 68.868 -0.080 0.000 0.948 16 T HN 0.552 nan 8.240 nan 0.000 0.438 17 I N 3.323 123.845 120.570 -0.079 0.000 2.418 17 I HA 0.576 4.750 4.170 0.006 0.000 0.287 17 I C -1.474 174.542 176.117 -0.168 0.000 1.008 17 I CA -1.205 60.110 61.300 0.025 0.000 1.104 17 I CB 0.812 38.879 38.000 0.113 0.000 1.264 17 I HN 0.518 nan 8.210 nan 0.000 0.438 18 F N 7.455 127.454 119.950 0.083 0.000 2.405 18 F HA 0.538 5.066 4.527 0.001 0.000 0.355 18 F C 0.208 176.011 175.800 0.004 0.000 1.121 18 F CA -0.465 57.588 58.000 0.089 0.000 1.112 18 F CB 1.525 40.664 39.000 0.231 0.000 1.126 18 F HN 0.245 nan 8.300 nan 0.000 0.481 19 V N 0.332 120.298 119.914 0.088 0.000 3.102 19 V HA 0.676 4.800 4.120 0.006 0.000 0.312 19 V C -1.064 174.985 176.094 -0.076 0.000 1.135 19 V CA -1.249 61.011 62.300 -0.067 0.000 1.022 19 V CB 2.289 33.929 31.823 -0.305 0.000 1.056 19 V HN 0.657 nan 8.190 nan 0.000 0.436 20 K N 1.106 121.453 120.400 -0.090 0.000 2.270 20 K HA 0.524 4.848 4.320 0.006 0.000 0.255 20 K C -0.691 175.849 176.600 -0.099 0.000 0.936 20 K CA -0.595 55.664 56.287 -0.048 0.000 0.809 20 K CB 2.187 34.713 32.500 0.043 0.000 1.131 20 K HN 0.790 nan 8.250 nan 0.000 0.427 21 Y N 0.289 120.629 120.300 0.067 0.000 2.546 21 Y HA -0.110 4.444 4.550 0.007 0.000 0.287 21 Y C 1.932 177.856 175.900 0.040 0.000 1.158 21 Y CA 0.786 58.916 58.100 0.050 0.000 1.307 21 Y CB 0.458 38.944 38.460 0.043 0.000 1.036 21 Y HN 0.629 nan 8.280 nan 0.000 0.532 22 T N -3.932 110.709 114.554 0.146 0.000 3.107 22 T HA 0.027 4.381 4.350 0.006 0.000 0.249 22 T C 0.486 175.217 174.700 0.053 0.000 1.096 22 T CA -0.193 61.963 62.100 0.093 0.000 1.012 22 T CB -0.797 68.116 68.868 0.075 0.000 0.977 22 T HN 0.241 nan 8.240 nan 0.000 0.527 23 C N 3.462 122.788 119.300 0.043 0.000 2.325 23 C HA 0.533 4.996 4.460 0.006 0.000 0.347 23 C C -1.263 173.743 174.990 0.026 0.000 1.263 23 C CA -1.969 57.059 59.018 0.017 0.000 1.806 23 C CB 0.969 28.720 27.740 0.020 0.000 2.405 23 C HN 0.238 nan 8.230 nan 0.000 0.537 24 P HA -0.017 nan 4.420 nan 0.000 0.220 24 P C 1.321 178.665 177.300 0.073 0.000 1.152 24 P CA 1.084 64.201 63.100 0.029 0.000 0.812 24 P CB -0.061 31.642 31.700 0.005 0.000 0.792 25 F N -0.398 119.452 119.950 -0.166 0.000 2.234 25 F HA -0.130 4.403 4.527 0.009 0.000 0.299 25 F C 2.329 177.970 175.800 -0.264 0.000 1.087 25 F CA -0.246 57.571 58.000 -0.304 0.000 1.340 25 F CB -1.466 37.465 39.000 -0.115 0.000 1.031 25 F HN -0.008 nan 8.300 nan 0.000 0.500 26 C N -0.192 119.146 119.300 0.064 0.000 2.432 26 C HA -0.185 4.279 4.460 0.006 0.000 0.277 26 C C 3.160 178.149 174.990 -0.002 0.000 1.249 26 C CA 1.728 60.755 59.018 0.015 0.000 1.725 26 C CB -1.549 26.182 27.740 -0.015 0.000 2.028 26 C HN 0.503 nan 8.230 nan 0.000 0.477 27 R N 1.025 121.531 120.500 0.009 0.000 2.115 27 R HA -0.081 4.263 4.340 0.006 0.000 0.230 27 R C 1.696 177.990 176.300 -0.010 0.000 1.111 27 R CA 1.886 58.009 56.100 0.040 0.000 0.976 27 R CB -1.369 28.969 30.300 0.064 0.000 0.870 27 R HN 0.666 nan 8.270 nan 0.000 0.445 28 N N 0.871 119.488 118.700 -0.139 0.000 2.120 28 N HA -0.069 4.674 4.740 0.006 0.000 0.188 28 N C 2.103 177.559 175.510 -0.090 0.000 1.024 28 N CA 1.848 54.750 53.050 -0.247 0.000 0.852 28 N CB -0.511 37.522 38.487 -0.756 0.000 1.003 28 N HN 0.551 nan 8.380 nan 0.000 0.424 29 A N 1.207 123.981 122.820 -0.077 0.000 1.902 29 A HA -0.055 4.268 4.320 0.006 0.000 0.217 29 A C 2.361 180.050 177.584 0.176 0.000 1.181 29 A CA 0.965 53.111 52.037 0.183 0.000 0.623 29 A CB -0.784 18.328 19.000 0.185 0.000 0.818 29 A HN 0.229 nan 8.150 nan 0.000 0.443 30 L N -0.549 120.759 121.223 0.142 0.000 2.131 30 L HA -0.183 4.160 4.340 0.006 0.000 0.210 30 L C 1.919 178.905 176.870 0.193 0.000 1.092 30 L CA 1.276 56.234 54.840 0.196 0.000 0.759 30 L CB -0.612 41.555 42.059 0.181 0.000 0.903 30 L HN 0.290 nan 8.230 nan 0.000 0.435 31 D N 0.195 120.679 120.400 0.140 0.000 2.178 31 D HA -0.118 4.526 4.640 0.006 0.000 0.202 31 D C 2.278 178.660 176.300 0.136 0.000 0.974 31 D CA 1.116 55.189 54.000 0.121 0.000 0.841 31 D CB 0.013 40.863 40.800 0.083 0.000 0.953 31 D HN 0.307 nan 8.370 nan 0.000 0.478 32 I N 0.360 121.034 120.570 0.173 0.000 2.202 32 I HA -0.227 3.947 4.170 0.006 0.000 0.242 32 I C 2.309 178.586 176.117 0.266 0.000 1.091 32 I CA 0.722 62.141 61.300 0.198 0.000 1.368 32 I CB -0.123 38.012 38.000 0.224 0.000 1.058 32 I HN -0.024 nan 8.210 nan 0.000 0.410 33 L N 0.330 121.723 121.223 0.283 0.000 2.056 33 L HA -0.202 4.142 4.340 0.006 0.000 0.207 33 L C 2.189 179.269 176.870 0.350 0.000 1.078 33 L CA 1.297 56.335 54.840 0.330 0.000 0.749 33 L CB -0.767 41.391 42.059 0.166 0.000 0.901 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 N N 0.621 119.479 118.700 0.262 0.000 2.513 34 N HA -0.181 4.563 4.740 0.006 0.000 0.187 34 N C 1.514 177.064 175.510 0.067 0.000 1.056 34 N CA 0.994 54.172 53.050 0.213 0.000 0.907 34 N CB -0.001 38.595 38.487 0.181 0.000 0.954 34 N HN 0.237 nan 8.380 nan 0.000 0.445 35 K N -1.166 119.212 120.400 -0.036 0.000 2.362 35 K HA -0.032 4.292 4.320 0.006 0.000 0.200 35 K C -0.262 176.002 176.600 -0.560 0.000 1.046 35 K CA 0.490 56.579 56.287 -0.329 0.000 0.952 35 K CB 0.050 32.243 32.500 -0.511 0.000 0.753 35 K HN 0.147 nan 8.250 nan 0.000 0.466 36 F N 0.238 120.064 119.950 -0.206 0.000 2.483 36 F HA 0.179 4.726 4.527 0.034 0.000 0.329 36 F C 0.582 176.042 175.800 -0.567 0.000 1.064 36 F CA -1.224 56.502 58.000 -0.456 0.000 0.986 36 F CB 1.417 39.977 39.000 -0.734 0.000 1.218 36 F HN -0.246 nan 8.300 nan 0.000 0.484 37 S N 1.018 116.494 115.700 -0.374 0.000 2.437 37 S HA 0.724 5.198 4.470 0.006 0.000 0.305 37 S C -1.135 173.215 174.600 -0.417 0.000 1.109 37 S CA -0.610 57.431 58.200 -0.266 0.000 1.099 37 S CB 0.349 63.485 63.200 -0.107 0.000 1.004 37 S HN 0.332 nan 8.310 nan 0.000 0.475 38 F N 1.515 121.492 119.950 0.045 0.000 2.458 38 F HA 0.496 5.016 4.527 -0.012 0.000 0.330 38 F C 0.956 176.780 175.800 0.041 0.000 1.082 38 F CA -1.084 56.934 58.000 0.030 0.000 0.995 38 F CB 1.354 40.389 39.000 0.058 0.000 1.170 38 F HN 0.467 nan 8.300 nan 0.000 0.478 39 K N 0.914 121.444 120.400 0.216 0.000 2.336 39 K HA 0.095 4.419 4.320 0.006 0.000 0.262 39 K C 0.288 176.974 176.600 0.142 0.000 0.992 39 K CA -0.481 55.887 56.287 0.135 0.000 0.927 39 K CB 0.431 32.987 32.500 0.092 0.000 0.956 39 K HN 0.560 nan 8.250 nan 0.000 0.495 40 R N 0.616 121.172 120.500 0.092 0.000 2.486 40 R HA -0.116 4.228 4.340 0.006 0.000 0.303 40 R C 0.739 177.074 176.300 0.058 0.000 0.958 40 R CA 1.377 57.520 56.100 0.071 0.000 1.077 40 R CB -0.435 29.892 30.300 0.046 0.000 0.921 40 R HN 0.919 nan 8.270 nan 0.000 0.406 41 G N 2.431 111.260 108.800 0.048 0.000 2.184 41 G HA2 -0.383 3.580 3.960 0.006 0.000 0.264 41 G HA3 -0.383 3.580 3.960 0.006 0.000 0.264 41 G C 0.581 175.492 174.900 0.018 0.000 0.975 41 G CA 0.390 45.501 45.100 0.018 0.000 0.642 41 G HN 0.790 nan 8.290 nan 0.000 0.536 42 A N -1.167 121.689 122.820 0.061 0.000 2.251 42 A HA 0.597 4.920 4.320 0.006 0.000 0.209 42 A C 0.374 177.962 177.584 0.006 0.000 1.187 42 A CA 1.098 53.170 52.037 0.058 0.000 0.823 42 A CB 0.118 19.192 19.000 0.122 0.000 0.846 42 A HN 1.389 nan 8.150 nan 0.000 0.486 43 Y N -0.334 119.830 120.300 -0.227 0.000 2.362 43 Y HA 0.530 5.084 4.550 0.007 0.000 0.326 43 Y C -1.038 174.714 175.900 -0.247 0.000 1.083 43 Y CA -1.723 56.123 58.100 -0.424 0.000 1.073 43 Y CB 0.993 38.940 38.460 -0.856 0.000 1.211 43 Y HN 0.280 nan 8.280 nan 0.000 0.433 44 E N 6.687 126.612 120.200 -0.458 0.000 2.256 44 E HA 0.558 4.912 4.350 0.006 0.000 0.268 44 E C -1.564 174.674 176.600 -0.603 0.000 0.877 44 E CA -0.765 55.331 56.400 -0.508 0.000 0.757 44 E CB 1.434 30.946 29.700 -0.313 0.000 1.183 44 E HN 0.718 nan 8.360 nan 0.000 0.418 45 I N 4.336 124.578 120.570 -0.546 0.000 2.312 45 I HA 0.241 4.415 4.170 0.006 0.000 0.290 45 I C -0.672 175.290 176.117 -0.259 0.000 1.008 45 I CA -0.840 60.236 61.300 -0.374 0.000 1.226 45 I CB 1.507 39.360 38.000 -0.245 0.000 1.371 45 I HN 0.250 nan 8.210 nan 0.000 0.468 46 V N 5.091 124.815 119.914 -0.316 0.000 2.347 46 V HA 0.196 4.320 4.120 0.006 0.000 0.280 46 V C -0.157 175.936 176.094 -0.001 0.000 1.021 46 V CA -0.604 61.556 62.300 -0.232 0.000 0.847 46 V CB 1.620 33.103 31.823 -0.567 0.000 0.990 46 V HN 0.605 nan 8.190 nan 0.000 0.444 47 D N 4.312 124.783 120.400 0.117 0.000 2.365 47 D HA 0.193 4.837 4.640 0.006 0.000 0.237 47 D C 1.136 177.623 176.300 0.312 0.000 1.190 47 D CA -0.392 53.714 54.000 0.176 0.000 0.867 47 D CB 1.121 42.071 40.800 0.251 0.000 1.050 47 D HN 0.596 nan 8.370 nan 0.000 0.491 48 I N 0.924 121.688 120.570 0.322 0.000 3.001 48 I HA -0.001 4.173 4.170 0.006 0.000 0.268 48 I C 1.955 178.199 176.117 0.212 0.000 1.267 48 I CA 0.440 61.965 61.300 0.376 0.000 1.472 48 I CB -0.414 37.830 38.000 0.408 0.000 1.089 48 I HN 0.201 nan 8.210 nan 0.000 0.468 49 K N 1.580 122.089 120.400 0.180 0.000 2.360 49 K HA -0.121 4.202 4.320 0.006 0.000 0.201 49 K C 1.684 178.341 176.600 0.095 0.000 1.046 49 K CA 1.758 58.118 56.287 0.122 0.000 0.945 49 K CB -1.187 31.385 32.500 0.120 0.000 0.750 49 K HN 0.711 nan 8.250 nan 0.000 0.464 50 E N -1.516 118.771 120.200 0.144 0.000 2.265 50 E HA 0.000 4.354 4.350 0.006 0.000 0.196 50 E C 0.003 176.578 176.600 -0.041 0.000 0.996 50 E CA 0.236 56.705 56.400 0.115 0.000 0.832 50 E CB -0.131 29.743 29.700 0.290 0.000 0.756 50 E HN 0.627 nan 8.360 nan 0.000 0.491 51 F N 1.281 121.030 119.950 -0.334 0.000 2.421 51 F HA 0.324 4.856 4.527 0.009 0.000 0.337 51 F C -0.263 175.379 175.800 -0.262 0.000 1.105 51 F CA -0.475 57.218 58.000 -0.511 0.000 1.049 51 F CB 0.806 39.199 39.000 -1.012 0.000 1.139 51 F HN -0.417 nan 8.300 nan 0.000 0.479 52 K N 6.679 126.489 120.400 -0.983 0.000 2.464 52 K HA 0.428 4.751 4.320 0.006 0.000 0.253 52 K C -2.736 173.427 176.600 -0.728 0.000 0.933 52 K CA -1.905 54.044 56.287 -0.564 0.000 0.801 52 K CB 2.319 34.638 32.500 -0.302 0.000 1.271 52 K HN 0.344 nan 8.250 nan 0.000 0.430 53 P HA 0.102 nan 4.420 nan 0.000 0.282 53 P C -0.023 177.359 177.300 0.136 0.000 1.249 53 P CA -0.230 62.861 63.100 -0.016 0.000 0.806 53 P CB 1.332 33.057 31.700 0.040 0.000 0.984 54 E N 2.242 122.505 120.200 0.105 0.000 2.153 54 E HA -0.219 4.135 4.350 0.006 0.000 0.194 54 E C 1.364 178.036 176.600 0.120 0.000 0.988 54 E CA 1.265 57.749 56.400 0.140 0.000 0.811 54 E CB -0.020 29.737 29.700 0.094 0.000 0.746 54 E HN 0.420 nan 8.360 nan 0.000 0.466 55 N N 0.751 119.509 118.700 0.098 0.000 2.244 55 N HA -0.207 4.537 4.740 0.006 0.000 0.183 55 N C 1.421 176.980 175.510 0.082 0.000 1.016 55 N CA 1.162 54.259 53.050 0.079 0.000 0.866 55 N CB -0.504 38.019 38.487 0.060 0.000 0.980 55 N HN 0.306 nan 8.380 nan 0.000 0.430 56 E N 0.183 120.459 120.200 0.127 0.000 2.110 56 E HA -0.111 4.243 4.350 0.006 0.000 0.193 56 E C 1.885 178.479 176.600 -0.010 0.000 0.988 56 E CA 0.659 57.133 56.400 0.122 0.000 0.804 56 E CB -0.069 29.782 29.700 0.253 0.000 0.745 56 E HN 0.188 nan 8.360 nan 0.000 0.458 57 L N 1.112 122.272 121.223 -0.105 0.000 2.109 57 L HA -0.089 4.254 4.340 0.006 0.000 0.207 57 L C 2.035 178.709 176.870 -0.326 0.000 1.086 57 L CA 1.544 56.104 54.840 -0.467 0.000 0.760 57 L CB -0.157 41.515 42.059 -0.645 0.000 0.910 57 L HN -0.107 nan 8.230 nan 0.000 0.437 58 R N -0.281 120.192 120.500 -0.043 0.000 2.091 58 R HA -0.169 4.175 4.340 0.006 0.000 0.238 58 R C 1.907 178.254 176.300 0.078 0.000 1.136 58 R CA 1.702 57.865 56.100 0.105 0.000 0.959 58 R CB -0.483 29.884 30.300 0.111 0.000 0.856 58 R HN 0.403 nan 8.270 nan 0.000 0.437 59 D N -0.490 119.935 120.400 0.042 0.000 2.117 59 D HA -0.186 4.458 4.640 0.006 0.000 0.197 59 D C 1.588 177.913 176.300 0.042 0.000 0.987 59 D CA 1.080 55.107 54.000 0.046 0.000 0.829 59 D CB -0.298 40.533 40.800 0.051 0.000 0.961 59 D HN 0.216 nan 8.370 nan 0.000 0.460 60 Y N 0.430 120.659 120.300 -0.120 0.000 2.145 60 Y HA -0.226 4.327 4.550 0.004 0.000 0.286 60 Y C 1.988 177.851 175.900 -0.061 0.000 1.145 60 Y CA 1.341 59.353 58.100 -0.145 0.000 1.148 60 Y CB -0.446 37.849 38.460 -0.276 0.000 0.981 60 Y HN -0.176 nan 8.280 nan 0.000 0.507 61 F N 1.045 120.935 119.950 -0.100 0.000 2.126 61 F HA -0.211 4.320 4.527 0.005 0.000 0.299 61 F C 2.591 178.287 175.800 -0.174 0.000 1.096 61 F CA 1.826 59.733 58.000 -0.156 0.000 1.255 61 F CB -1.143 37.821 39.000 -0.061 0.000 0.997 61 F HN 0.227 nan 8.300 nan 0.000 0.479 62 E N -0.247 119.999 120.200 0.077 0.000 2.058 62 E HA -0.246 4.108 4.350 0.006 0.000 0.194 62 E C 2.216 178.785 176.600 -0.052 0.000 0.997 62 E CA 1.408 57.814 56.400 0.010 0.000 0.801 62 E CB 0.004 29.717 29.700 0.021 0.000 0.746 62 E HN 0.313 nan 8.360 nan 0.000 0.450 63 Q N 0.058 119.797 119.800 -0.101 0.000 2.084 63 Q HA -0.155 4.189 4.340 0.006 0.000 0.202 63 Q C 2.452 178.357 176.000 -0.158 0.000 0.978 63 Q CA 1.692 57.421 55.803 -0.122 0.000 0.844 63 Q CB -0.197 28.461 28.738 -0.132 0.000 0.898 63 Q HN 0.617 nan 8.270 nan 0.000 0.426 64 I N -2.861 117.552 120.570 -0.262 0.000 3.645 64 I HA 0.099 4.272 4.170 0.006 0.000 0.300 64 I C 1.634 177.688 176.117 -0.105 0.000 1.260 64 I CA 1.143 62.327 61.300 -0.193 0.000 1.365 64 I CB 0.180 38.002 38.000 -0.297 0.000 1.077 64 I HN -0.011 nan 8.210 nan 0.000 0.439 65 T N -3.505 110.988 114.554 -0.102 0.000 2.975 65 T HA 0.442 4.796 4.350 0.006 0.000 0.257 65 T C 1.622 176.256 174.700 -0.110 0.000 1.003 65 T CA 0.499 62.520 62.100 -0.132 0.000 0.932 65 T CB 0.481 69.233 68.868 -0.193 0.000 1.087 65 T HN 0.632 nan 8.240 nan 0.000 0.512 66 G N 0.449 109.204 108.800 -0.075 0.000 2.179 66 G HA2 0.060 4.024 3.960 0.006 0.000 0.260 66 G HA3 0.060 4.024 3.960 0.006 0.000 0.260 66 G C 0.401 175.274 174.900 -0.044 0.000 0.977 66 G CA -0.082 44.983 45.100 -0.057 0.000 0.641 66 G HN 1.305 nan 8.290 nan 0.000 0.533 67 G N -1.491 107.282 108.800 -0.044 0.000 2.660 67 G HA2 0.627 4.591 3.960 0.006 0.000 0.294 67 G HA3 0.627 4.591 3.960 0.006 0.000 0.294 67 G C 0.266 175.177 174.900 0.017 0.000 1.369 67 G CA 0.084 45.170 45.100 -0.022 0.000 0.912 67 G HN 0.150 nan 8.290 nan 0.000 0.479 68 K N -0.777 119.651 120.400 0.047 0.000 2.334 68 K HA 0.112 4.436 4.320 0.006 0.000 0.195 68 K C 0.838 177.512 176.600 0.124 0.000 1.045 68 K CA 0.692 57.051 56.287 0.121 0.000 1.004 68 K CB 0.514 33.072 32.500 0.098 0.000 0.837 68 K HN 0.621 nan 8.250 nan 0.000 0.510 69 T N -0.199 114.380 114.554 0.041 0.000 2.895 69 T HA 0.411 4.765 4.350 0.006 0.000 0.283 69 T C 0.354 175.041 174.700 -0.022 0.000 1.014 69 T CA -1.048 61.077 62.100 0.042 0.000 1.037 69 T CB 1.761 70.656 68.868 0.046 0.000 1.006 69 T HN -0.056 nan 8.240 nan 0.000 0.468 70 V N -0.209 119.708 119.914 0.005 0.000 2.924 70 V HA 0.502 4.626 4.120 0.006 0.000 0.305 70 V C -2.261 173.861 176.094 0.046 0.000 1.073 70 V CA -1.870 60.422 62.300 -0.013 0.000 1.098 70 V CB -0.445 31.408 31.823 0.050 0.000 1.000 70 V HN 0.860 nan 8.190 nan 0.000 0.484 71 P HA 0.354 nan 4.420 nan 0.000 0.275 71 P C -1.006 176.249 177.300 -0.075 0.000 1.228 71 P CA -0.339 62.770 63.100 0.015 0.000 0.786 71 P CB 0.676 32.410 31.700 0.057 0.000 0.927 72 R N 2.729 123.154 120.500 -0.125 0.000 2.393 72 R HA 0.552 4.895 4.340 0.006 0.000 0.315 72 R C -0.181 176.126 176.300 0.012 0.000 0.952 72 R CA -0.771 55.182 56.100 -0.245 0.000 0.842 72 R CB 1.044 30.916 30.300 -0.713 0.000 1.163 72 R HN 0.536 nan 8.270 nan 0.000 0.450 73 I N 3.467 123.937 120.570 -0.167 0.000 2.404 73 I HA 0.416 4.589 4.170 0.006 0.000 0.293 73 I C -0.551 175.391 176.117 -0.292 0.000 0.992 73 I CA -0.599 60.654 61.300 -0.078 0.000 1.149 73 I CB 1.137 39.050 38.000 -0.145 0.000 1.315 73 I HN 0.318 nan 8.210 nan 0.000 0.446 74 F N 5.492 125.484 119.950 0.070 0.000 2.493 74 F HA 0.489 5.013 4.527 -0.006 0.000 0.329 74 F C -0.588 175.378 175.800 0.277 0.000 1.126 74 F CA -0.547 57.516 58.000 0.105 0.000 0.937 74 F CB 1.502 40.616 39.000 0.190 0.000 1.146 74 F HN 0.169 nan 8.300 nan 0.000 0.442 75 F N 2.757 122.800 119.950 0.155 0.000 2.332 75 F HA 0.569 5.097 4.527 0.001 0.000 0.368 75 F C 0.846 176.712 175.800 0.109 0.000 1.110 75 F CA -1.154 56.902 58.000 0.093 0.000 1.087 75 F CB 0.549 39.566 39.000 0.028 0.000 1.235 75 F HN 0.731 nan 8.300 nan 0.000 0.470 76 G N 4.503 113.464 108.800 0.268 0.000 2.547 76 G HA2 -0.341 3.623 3.960 0.006 0.000 0.271 76 G HA3 -0.341 3.623 3.960 0.006 0.000 0.271 76 G C 0.939 175.975 174.900 0.225 0.000 1.209 76 G CA 0.066 45.276 45.100 0.183 0.000 0.959 76 G HN 0.561 nan 8.290 nan 0.000 0.563 77 K N 0.643 121.155 120.400 0.188 0.000 2.444 77 K HA 0.213 4.537 4.320 0.006 0.000 0.193 77 K C 0.525 177.323 176.600 0.330 0.000 1.024 77 K CA 0.711 57.124 56.287 0.210 0.000 1.077 77 K CB 0.207 32.780 32.500 0.122 0.000 0.833 77 K HN 0.402 nan 8.250 nan 0.000 0.517 78 T N 0.623 115.348 114.554 0.285 0.000 2.767 78 T HA 0.087 4.441 4.350 0.006 0.000 0.288 78 T C -0.200 174.538 174.700 0.063 0.000 0.963 78 T CA -0.376 61.833 62.100 0.183 0.000 1.019 78 T CB 1.665 70.594 68.868 0.102 0.000 0.923 78 T HN -0.073 nan 8.240 nan 0.000 0.468 79 S N 2.084 117.691 115.700 -0.155 0.000 2.531 79 S HA 0.174 4.648 4.470 0.006 0.000 0.279 79 S C 0.988 175.335 174.600 -0.420 0.000 1.305 79 S CA -0.620 57.215 58.200 -0.608 0.000 1.058 79 S CB -0.051 62.790 63.200 -0.599 0.000 0.899 79 S HN 0.530 nan 8.310 nan 0.000 0.493 80 I N 4.514 124.771 120.570 -0.522 0.000 3.645 80 I HA 0.326 4.500 4.170 0.006 0.000 0.300 80 I C 1.452 177.345 176.117 -0.373 0.000 1.260 80 I CA 1.290 62.309 61.300 -0.469 0.000 1.365 80 I CB -0.395 37.139 38.000 -0.776 0.000 1.077 80 I HN 1.069 nan 8.210 nan 0.000 0.439 81 G N -0.449 108.117 108.800 -0.391 0.000 2.601 81 G HA2 0.042 4.006 3.960 0.006 0.000 0.224 81 G HA3 0.042 4.006 3.960 0.006 0.000 0.224 81 G C 0.274 175.024 174.900 -0.250 0.000 1.171 81 G CA -0.366 44.562 45.100 -0.288 0.000 1.009 81 G HN 0.639 nan 8.290 nan 0.000 0.589 82 G N -2.644 106.053 108.800 -0.172 0.000 3.243 82 G HA2 0.609 4.573 3.960 0.006 0.000 0.248 82 G HA3 0.609 4.573 3.960 0.006 0.000 0.248 82 G C 0.555 175.412 174.900 -0.070 0.000 1.267 82 G CA 0.549 45.592 45.100 -0.095 0.000 0.906 82 G HN 1.317 nan 8.290 nan 0.000 0.592 83 Y N 0.699 120.917 120.300 -0.137 0.000 2.165 83 Y HA -0.122 4.431 4.550 0.006 0.000 0.286 83 Y C 2.990 178.742 175.900 -0.246 0.000 1.155 83 Y CA 2.591 60.559 58.100 -0.219 0.000 1.164 83 Y CB -0.432 37.789 38.460 -0.398 0.000 0.978 83 Y HN 0.259 nan 8.280 nan 0.000 0.513 84 S N 0.254 115.671 115.700 -0.472 0.000 2.382 84 S HA -0.189 4.285 4.470 0.006 0.000 0.228 84 S C 1.622 176.006 174.600 -0.361 0.000 1.027 84 S CA 1.410 59.314 58.200 -0.493 0.000 0.991 84 S CB -0.371 62.676 63.200 -0.255 0.000 0.823 84 S HN 0.605 nan 8.310 nan 0.000 0.469 85 D N 0.892 121.136 120.400 -0.260 0.000 2.117 85 D HA -0.066 4.578 4.640 0.006 0.000 0.198 85 D C 1.936 178.112 176.300 -0.207 0.000 0.982 85 D CA 0.694 54.568 54.000 -0.210 0.000 0.828 85 D CB -0.288 40.391 40.800 -0.201 0.000 0.967 85 D HN 0.242 nan 8.370 nan 0.000 0.464 86 L N 1.152 122.245 121.223 -0.217 0.000 2.017 86 L HA -0.127 4.216 4.340 0.006 0.000 0.208 86 L C 2.225 179.012 176.870 -0.139 0.000 1.073 86 L CA 1.198 55.958 54.840 -0.134 0.000 0.745 86 L CB -0.803 41.226 42.059 -0.051 0.000 0.894 86 L HN -0.028 nan 8.230 nan 0.000 0.432 87 L N -0.142 120.896 121.223 -0.310 0.000 2.012 87 L HA -0.247 4.096 4.340 0.006 0.000 0.210 87 L C 2.491 179.257 176.870 -0.173 0.000 1.073 87 L CA 2.158 56.817 54.840 -0.300 0.000 0.748 87 L CB -0.876 40.807 42.059 -0.626 0.000 0.891 87 L HN 0.525 nan 8.230 nan 0.000 0.431 88 E N -0.431 119.660 120.200 -0.183 0.000 2.049 88 E HA -0.278 4.076 4.350 0.006 0.000 0.198 88 E C 2.209 178.768 176.600 -0.068 0.000 1.007 88 E CA 2.240 58.570 56.400 -0.116 0.000 0.809 88 E CB -0.276 29.353 29.700 -0.119 0.000 0.749 88 E HN 0.638 nan 8.360 nan 0.000 0.450 89 I N 0.810 121.346 120.570 -0.057 0.000 2.315 89 I HA -0.221 3.953 4.170 0.006 0.000 0.248 89 I C 2.250 178.377 176.117 0.017 0.000 1.117 89 I CA 1.211 62.505 61.300 -0.009 0.000 1.404 89 I CB -0.214 37.798 38.000 0.020 0.000 1.071 89 I HN 0.173 nan 8.210 nan 0.000 0.419 90 D N 0.984 121.397 120.400 0.022 0.000 2.097 90 D HA -0.187 4.456 4.640 0.006 0.000 0.195 90 D C 1.928 178.247 176.300 0.031 0.000 0.989 90 D CA 1.412 55.447 54.000 0.057 0.000 0.827 90 D CB -0.083 40.758 40.800 0.070 0.000 0.966 90 D HN 0.137 nan 8.370 nan 0.000 0.456 91 N N 0.076 118.774 118.700 -0.003 0.000 2.166 91 N HA -0.134 4.610 4.740 0.006 0.000 0.186 91 N C 1.704 177.212 175.510 -0.003 0.000 1.019 91 N CA 1.218 54.263 53.050 -0.008 0.000 0.856 91 N CB -0.481 37.988 38.487 -0.030 0.000 0.993 91 N HN 0.515 nan 8.380 nan 0.000 0.426 92 M N -0.888 118.708 119.600 -0.005 0.000 2.633 92 M HA 0.228 4.712 4.480 0.006 0.000 0.226 92 M C -0.374 175.932 176.300 0.010 0.000 1.137 92 M CA 0.431 55.730 55.300 -0.001 0.000 1.020 92 M CB -0.006 32.589 32.600 -0.008 0.000 1.675 92 M HN -0.238 nan 8.290 nan 0.000 0.500 93 D N 0.897 121.310 120.400 0.022 0.000 2.837 93 D HA -0.205 4.439 4.640 0.006 0.000 0.230 93 D C 0.710 177.029 176.300 0.031 0.000 1.152 93 D CA 0.987 55.008 54.000 0.034 0.000 0.736 93 D CB -0.664 40.150 40.800 0.024 0.000 1.084 93 D HN 0.693 nan 8.370 nan 0.000 0.429 94 A N -0.940 121.897 122.820 0.028 0.000 2.252 94 A HA 0.191 4.515 4.320 0.006 0.000 0.213 94 A C 1.925 179.518 177.584 0.014 0.000 1.188 94 A CA 0.576 52.624 52.037 0.019 0.000 0.863 94 A CB 0.017 19.026 19.000 0.015 0.000 0.893 94 A HN 0.302 nan 8.150 nan 0.000 0.495 95 L N 0.396 121.637 121.223 0.030 0.000 2.046 95 L HA -0.004 4.340 4.340 0.006 0.000 0.208 95 L C 2.265 179.034 176.870 -0.168 0.000 1.077 95 L CA 2.308 57.134 54.840 -0.024 0.000 0.747 95 L CB -0.903 41.183 42.059 0.046 0.000 0.896 95 L HN 0.287 nan 8.230 nan 0.000 0.432 96 G N -1.100 107.666 108.800 -0.056 0.000 2.421 96 G HA2 -0.274 3.690 3.960 0.006 0.000 0.216 96 G HA3 -0.274 3.690 3.960 0.006 0.000 0.216 96 G C 1.291 176.127 174.900 -0.106 0.000 1.171 96 G CA 0.855 45.912 45.100 -0.071 0.000 0.775 96 G HN 0.419 nan 8.290 nan 0.000 0.543 97 D N 0.636 121.003 120.400 -0.055 0.000 2.123 97 D HA -0.083 4.561 4.640 0.006 0.000 0.196 97 D C 2.547 178.801 176.300 -0.077 0.000 0.992 97 D CA 0.629 54.599 54.000 -0.050 0.000 0.833 97 D CB -0.179 40.607 40.800 -0.023 0.000 0.954 97 D HN 0.375 nan 8.370 nan 0.000 0.455 98 I N 0.587 121.104 120.570 -0.088 0.000 2.202 98 I HA -0.217 3.956 4.170 0.006 0.000 0.242 98 I C 2.460 178.456 176.117 -0.203 0.000 1.091 98 I CA 0.644 61.887 61.300 -0.095 0.000 1.368 98 I CB -0.116 37.869 38.000 -0.025 0.000 1.058 98 I HN -0.042 nan 8.210 nan 0.000 0.410 99 L N -0.292 120.735 121.223 -0.328 0.000 2.083 99 L HA -0.194 4.150 4.340 0.006 0.000 0.209 99 L C 2.664 179.396 176.870 -0.230 0.000 1.083 99 L CA 1.076 55.682 54.840 -0.390 0.000 0.752 99 L CB -0.597 41.110 42.059 -0.586 0.000 0.899 99 L HN 0.205 nan 8.230 nan 0.000 0.433 100 S N -0.495 115.100 115.700 -0.175 0.000 2.359 100 S HA -0.186 4.288 4.470 0.006 0.000 0.224 100 S C 2.222 176.776 174.600 -0.076 0.000 1.035 100 S CA 1.652 59.790 58.200 -0.103 0.000 1.018 100 S CB -0.164 62.993 63.200 -0.070 0.000 0.876 100 S HN 0.357 nan 8.310 nan 0.000 0.448 101 S N 1.840 117.496 115.700 -0.073 0.000 2.370 101 S HA -0.070 4.404 4.470 0.006 0.000 0.226 101 S C 1.795 176.371 174.600 -0.040 0.000 1.033 101 S CA 1.443 59.616 58.200 -0.045 0.000 1.011 101 S CB -0.505 62.676 63.200 -0.032 0.000 0.852 101 S HN 0.736 nan 8.310 nan 0.000 0.457 102 I N -1.225 119.307 120.570 -0.063 0.000 3.564 102 I HA 0.385 4.559 4.170 0.006 0.000 0.294 102 I C 1.173 177.271 176.117 -0.032 0.000 1.289 102 I CA 0.389 61.663 61.300 -0.043 0.000 1.325 102 I CB -0.746 37.219 38.000 -0.059 0.000 1.039 102 I HN 0.274 nan 8.210 nan 0.000 0.474 103 G N 2.066 110.844 108.800 -0.037 0.000 2.176 103 G HA2 -0.260 3.703 3.960 0.006 0.000 0.252 103 G HA3 -0.260 3.703 3.960 0.006 0.000 0.252 103 G C 0.632 175.534 174.900 0.004 0.000 1.024 103 G CA 0.465 45.555 45.100 -0.016 0.000 0.755 103 G HN 0.819 nan 8.290 nan 0.000 0.507 104 V N -2.807 117.109 119.914 0.005 0.000 3.644 104 V HA 0.576 4.700 4.120 0.006 0.000 0.267 104 V C 1.218 177.384 176.094 0.121 0.000 1.277 104 V CA 0.197 62.553 62.300 0.092 0.000 1.096 104 V CB 0.066 31.969 31.823 0.133 0.000 0.828 104 V HN 0.344 nan 8.190 nan 0.000 0.446 105 L N 1.735 122.951 121.223 -0.011 0.000 2.350 105 L HA 0.472 4.815 4.340 0.006 0.000 0.275 105 L C 0.654 177.499 176.870 -0.042 0.000 1.099 105 L CA -0.479 54.305 54.840 -0.093 0.000 0.808 105 L CB 1.103 43.080 42.059 -0.137 0.000 1.149 105 L HN 0.162 nan 8.230 nan 0.000 0.442 106 R N 2.301 122.769 120.500 -0.054 0.000 2.351 106 R HA 0.195 4.539 4.340 0.006 0.000 0.318 106 R C -0.291 175.993 176.300 -0.027 0.000 1.055 106 R CA 0.393 56.482 56.100 -0.019 0.000 0.968 106 R CB 0.258 30.551 30.300 -0.012 0.000 0.974 106 R HN 0.815 nan 8.270 nan 0.000 0.439 107 T N 0.000 114.545 114.554 -0.014 0.000 3.816 107 T HA 0.000 4.354 4.350 0.006 0.000 0.228 107 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 107 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658