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 2wc8_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSTKLEEHLE GIVNIFHQYS VRKGHFDTLS KGELKQLLTK ELANTIKNIK DATA SEQUENCE DKAVIDEIFQ GLDANQDEQV DFQEFISLVA IALKAAHYHT HKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 2.878 3.960 -1.804 0.000 0.244 -1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 0 S N 1.362 117.056 115.700 -0.009 0.000 2.784 0 S HA 0.303 3.691 4.470 -1.804 0.000 0.322 0 S C 1.451 176.036 174.600 -0.025 0.000 1.234 0 S CA 0.923 59.114 58.200 -0.015 0.000 1.064 0 S CB -0.010 63.180 63.200 -0.017 0.000 0.787 0 S HN 1.313 nan 8.310 nan 0.000 0.506 1 T N 2.457 116.995 114.554 -0.025 0.000 2.816 1 T HA 0.331 3.599 4.350 -1.804 0.000 0.282 1 T C 1.238 175.898 174.700 -0.068 0.000 0.993 1 T CA -0.640 61.441 62.100 -0.031 0.000 0.994 1 T CB 0.589 69.447 68.868 -0.016 0.000 1.025 1 T HN 0.578 nan 8.240 nan 0.000 0.529 2 K N -0.230 120.123 120.400 -0.077 0.000 2.063 2 K HA -0.082 3.156 4.320 -1.804 0.000 0.208 2 K C 2.037 178.497 176.600 -0.235 0.000 1.048 2 K CA 1.194 57.379 56.287 -0.171 0.000 0.928 2 K CB -0.493 31.954 32.500 -0.088 0.000 0.713 2 K HN 0.440 nan 8.250 nan 0.000 0.442 3 L N 2.010 123.207 121.223 -0.042 0.000 2.042 3 L HA -0.197 3.061 4.340 -1.804 0.000 0.210 3 L C 1.808 178.692 176.870 0.024 0.000 1.076 3 L CA 1.821 56.695 54.840 0.057 0.000 0.749 3 L CB -0.283 41.818 42.059 0.070 0.000 0.893 3 L HN 0.152 nan 8.230 nan 0.000 0.432 4 E N -0.570 119.621 120.200 -0.015 0.000 2.077 4 E HA -0.236 3.032 4.350 -1.804 0.000 0.193 4 E C 2.027 178.614 176.600 -0.022 0.000 0.989 4 E CA 1.431 57.828 56.400 -0.005 0.000 0.800 4 E CB -0.146 29.549 29.700 -0.009 0.000 0.746 4 E HN 0.612 nan 8.360 nan 0.000 0.452 5 E N 0.062 120.205 120.200 -0.095 0.000 2.097 5 E HA -0.224 3.044 4.350 -1.804 0.000 0.196 5 E C 2.073 178.627 176.600 -0.076 0.000 1.000 5 E CA 1.156 57.483 56.400 -0.122 0.000 0.804 5 E CB -0.118 29.458 29.700 -0.207 0.000 0.740 5 E HN 0.381 nan 8.360 nan 0.000 0.454 6 H N 0.424 119.517 119.070 0.038 0.000 2.353 6 H HA -0.082 3.393 4.556 -1.801 0.000 0.300 6 H C 2.361 177.724 175.328 0.057 0.000 1.090 6 H CA 1.019 57.094 56.048 0.045 0.000 1.327 6 H CB -0.403 29.381 29.762 0.036 0.000 1.383 6 H HN 0.166 nan 8.280 nan 0.000 0.508 7 L N 0.517 121.838 121.223 0.164 0.000 2.042 7 L HA -0.167 3.090 4.340 -1.804 0.000 0.210 7 L C 2.608 179.545 176.870 0.112 0.000 1.076 7 L CA 1.517 56.434 54.840 0.128 0.000 0.749 7 L CB -0.470 41.645 42.059 0.093 0.000 0.893 7 L HN 0.290 nan 8.230 nan 0.000 0.432 8 E N 0.606 120.854 120.200 0.080 0.000 2.118 8 E HA -0.201 3.066 4.350 -1.804 0.000 0.195 8 E C 2.167 178.823 176.600 0.093 0.000 0.992 8 E CA 1.312 57.751 56.400 0.065 0.000 0.804 8 E CB -0.118 29.607 29.700 0.042 0.000 0.741 8 E HN 0.484 nan 8.360 nan 0.000 0.458 9 G N 1.021 109.890 108.800 0.116 0.000 2.403 9 G HA2 -0.177 2.700 3.960 -1.804 0.000 0.216 9 G HA3 -0.177 2.700 3.960 -1.804 0.000 0.216 9 G C 1.597 176.597 174.900 0.167 0.000 1.154 9 G CA 0.574 45.755 45.100 0.135 0.000 0.784 9 G HN 0.229 nan 8.290 nan 0.000 0.538 10 I N 0.520 121.205 120.570 0.193 0.000 2.252 10 I HA -0.150 2.938 4.170 -1.804 0.000 0.245 10 I C 2.758 179.076 176.117 0.334 0.000 1.102 10 I CA 0.457 61.919 61.300 0.270 0.000 1.385 10 I CB -0.222 37.928 38.000 0.250 0.000 1.064 10 I HN 0.009 nan 8.210 nan 0.000 0.414 11 V N 1.295 121.342 119.914 0.222 0.000 2.332 11 V HA -0.332 2.706 4.120 -1.804 0.000 0.248 11 V C 2.350 178.435 176.094 -0.015 0.000 1.055 11 V CA 2.257 64.569 62.300 0.021 0.000 1.038 11 V CB -1.009 30.721 31.823 -0.156 0.000 0.651 11 V HN 0.571 nan 8.190 nan 0.000 0.450 12 N N 0.470 119.227 118.700 0.095 0.000 2.069 12 N HA -0.177 3.480 4.740 -1.804 0.000 0.191 12 N C 1.840 177.438 175.510 0.147 0.000 1.031 12 N CA 2.061 55.193 53.050 0.137 0.000 0.852 12 N CB -0.125 38.436 38.487 0.123 0.000 1.018 12 N HN 0.489 nan 8.380 nan 0.000 0.423 13 I N 0.088 120.761 120.570 0.171 0.000 2.252 13 I HA -0.229 2.858 4.170 -1.804 0.000 0.245 13 I C 2.245 178.465 176.117 0.172 0.000 1.102 13 I CA 0.788 62.206 61.300 0.197 0.000 1.385 13 I CB -0.432 37.705 38.000 0.228 0.000 1.064 13 I HN 0.060 nan 8.210 nan 0.000 0.414 14 F N 1.395 121.294 119.950 -0.086 0.000 2.091 14 F HA -0.313 3.131 4.527 -1.805 0.000 0.299 14 F C 2.533 178.275 175.800 -0.097 0.000 1.103 14 F CA 2.073 59.876 58.000 -0.329 0.000 1.228 14 F CB -0.517 38.234 39.000 -0.416 0.000 0.984 14 F HN 0.103 nan 8.300 nan 0.000 0.477 15 H N -0.866 118.236 119.070 0.053 0.000 2.389 15 H HA -0.131 3.343 4.556 -1.803 0.000 0.299 15 H C 2.267 177.465 175.328 -0.218 0.000 1.081 15 H CA 1.045 57.019 56.048 -0.124 0.000 1.345 15 H CB -0.138 29.614 29.762 -0.016 0.000 1.393 15 H HN 0.405 nan 8.280 nan 0.000 0.520 16 Q N -0.009 119.799 119.800 0.013 0.000 2.133 16 Q HA -0.237 3.020 4.340 -1.804 0.000 0.208 16 Q C 1.523 177.364 176.000 -0.265 0.000 0.991 16 Q CA 1.838 57.577 55.803 -0.107 0.000 0.867 16 Q CB -0.101 28.596 28.738 -0.068 0.000 0.911 16 Q HN 0.628 nan 8.270 nan 0.000 0.417 17 Y N -0.229 119.920 120.300 -0.252 0.000 2.243 17 Y HA -0.157 3.311 4.550 -1.804 0.000 0.293 17 Y C 2.899 178.586 175.900 -0.357 0.000 1.124 17 Y CA 1.167 59.095 58.100 -0.288 0.000 1.159 17 Y CB -0.146 38.122 38.460 -0.320 0.000 1.008 17 Y HN 0.182 nan 8.280 nan 0.000 0.527 18 S N -0.106 115.365 115.700 -0.381 0.000 2.383 18 S HA -0.155 3.233 4.470 -1.804 0.000 0.227 18 S C 1.958 176.353 174.600 -0.341 0.000 1.026 18 S CA 1.233 59.186 58.200 -0.411 0.000 0.981 18 S CB -1.281 61.594 63.200 -0.542 0.000 0.818 18 S HN 0.322 nan 8.310 nan 0.000 0.472 19 V N -0.236 119.417 119.914 -0.435 0.000 3.217 19 V HA 0.172 3.209 4.120 -1.804 0.000 0.264 19 V C 2.293 178.257 176.094 -0.216 0.000 1.135 19 V CA 0.735 62.760 62.300 -0.459 0.000 1.142 19 V CB -1.041 30.463 31.823 -0.531 0.000 0.754 19 V HN 0.337 nan 8.190 nan 0.000 0.484 20 R N 2.147 122.536 120.500 -0.185 0.000 2.081 20 R HA 0.016 3.273 4.340 -1.804 0.000 0.235 20 R C 0.949 177.201 176.300 -0.081 0.000 1.131 20 R CA 1.813 57.836 56.100 -0.129 0.000 0.960 20 R CB -0.134 30.084 30.300 -0.136 0.000 0.856 20 R HN 0.827 nan 8.270 nan 0.000 0.436 21 K N -2.040 118.320 120.400 -0.067 0.000 2.548 21 K HA 0.438 3.675 4.320 -1.804 0.000 0.282 21 K C 0.138 176.719 176.600 -0.032 0.000 1.006 21 K CA -0.447 55.816 56.287 -0.041 0.000 0.892 21 K CB 1.539 34.020 32.500 -0.031 0.000 1.499 21 K HN 0.037 nan 8.250 nan 0.000 0.433 22 G N 0.839 109.607 108.800 -0.053 0.000 2.622 22 G HA2 -0.317 2.560 3.960 -1.804 0.000 0.307 22 G HA3 -0.317 2.560 3.960 -1.804 0.000 0.307 22 G C -0.579 174.234 174.900 -0.146 0.000 1.226 22 G CA 0.666 45.687 45.100 -0.131 0.000 0.997 22 G HN 0.932 nan 8.290 nan 0.000 0.551 23 H N -0.012 119.086 119.070 0.046 0.000 2.652 23 H HA 0.479 3.952 4.556 -1.804 0.000 0.349 23 H C 0.898 176.284 175.328 0.096 0.000 1.099 23 H CA 0.186 56.285 56.048 0.086 0.000 1.417 23 H CB 0.686 30.502 29.762 0.091 0.000 1.457 23 H HN 0.455 nan 8.280 nan 0.000 0.568 24 F N 1.182 121.204 119.950 0.121 0.000 2.134 24 F HA -0.177 3.268 4.527 -1.804 0.000 0.299 24 F C 1.475 177.329 175.800 0.090 0.000 1.097 24 F CA 1.713 59.747 58.000 0.057 0.000 1.264 24 F CB 0.304 39.316 39.000 0.020 0.000 1.001 24 F HN 0.561 nan 8.300 nan 0.000 0.479 25 D N -0.605 119.978 120.400 0.306 0.000 2.395 25 D HA 0.133 3.690 4.640 -1.804 0.000 0.213 25 D C -0.029 176.483 176.300 0.354 0.000 1.110 25 D CA 0.415 54.623 54.000 0.347 0.000 0.835 25 D CB 0.190 41.243 40.800 0.422 0.000 0.965 25 D HN 0.298 nan 8.370 nan 0.000 0.505 26 T N -1.918 112.759 114.554 0.206 0.000 2.887 26 T HA 0.688 3.956 4.350 -1.804 0.000 0.292 26 T C -0.471 174.249 174.700 0.033 0.000 1.087 26 T CA -1.005 61.196 62.100 0.169 0.000 1.009 26 T CB 1.670 70.594 68.868 0.092 0.000 1.203 26 T HN 0.056 nan 8.240 nan 0.000 0.518 27 L N -0.728 120.502 121.223 0.011 0.000 2.393 27 L HA 0.857 4.114 4.340 -1.804 0.000 0.260 27 L C -0.008 176.880 176.870 0.030 0.000 1.002 27 L CA -1.146 53.681 54.840 -0.020 0.000 0.818 27 L CB 2.172 44.159 42.059 -0.120 0.000 1.369 27 L HN 0.939 nan 8.230 nan 0.000 0.412 28 S N 0.833 116.556 115.700 0.039 0.000 2.573 28 S HA 0.189 3.576 4.470 -1.804 0.000 0.277 28 S C 0.851 175.473 174.600 0.035 0.000 1.346 28 S CA -0.263 57.964 58.200 0.045 0.000 1.034 28 S CB 1.003 64.232 63.200 0.048 0.000 0.879 28 S HN 0.883 nan 8.310 nan 0.000 0.528 29 K N 2.090 122.514 120.400 0.039 0.000 2.089 29 K HA -0.161 3.076 4.320 -1.804 0.000 0.210 29 K C 2.263 178.889 176.600 0.043 0.000 1.048 29 K CA 1.711 58.021 56.287 0.039 0.000 0.926 29 K CB -1.113 31.412 32.500 0.041 0.000 0.714 29 K HN 0.867 nan 8.250 nan 0.000 0.448 30 G N 1.364 110.191 108.800 0.045 0.000 2.421 30 G HA2 -0.271 2.606 3.960 -1.804 0.000 0.216 30 G HA3 -0.271 2.606 3.960 -1.804 0.000 0.216 30 G C 1.230 176.161 174.900 0.051 0.000 1.171 30 G CA 0.830 45.960 45.100 0.050 0.000 0.775 30 G HN 0.372 nan 8.290 nan 0.000 0.543 31 E N -0.348 119.879 120.200 0.045 0.000 2.110 31 E HA -0.087 3.180 4.350 -1.804 0.000 0.193 31 E C 2.368 178.970 176.600 0.003 0.000 0.988 31 E CA 0.701 57.134 56.400 0.055 0.000 0.804 31 E CB -0.167 29.568 29.700 0.058 0.000 0.745 31 E HN 0.340 nan 8.360 nan 0.000 0.458 32 L N 1.763 122.972 121.223 -0.023 0.000 2.083 32 L HA -0.172 3.086 4.340 -1.804 0.000 0.209 32 L C 2.159 178.997 176.870 -0.054 0.000 1.083 32 L CA 1.836 56.635 54.840 -0.068 0.000 0.752 32 L CB -0.297 41.754 42.059 -0.013 0.000 0.899 32 L HN -0.093 nan 8.230 nan 0.000 0.433 33 K N -0.908 119.508 120.400 0.026 0.000 2.063 33 K HA -0.243 2.995 4.320 -1.804 0.000 0.208 33 K C 2.053 178.727 176.600 0.125 0.000 1.048 33 K CA 1.996 58.356 56.287 0.122 0.000 0.928 33 K CB -0.103 32.507 32.500 0.184 0.000 0.713 33 K HN 0.554 nan 8.250 nan 0.000 0.442 34 Q N 0.624 120.467 119.800 0.071 0.000 2.079 34 Q HA -0.147 3.110 4.340 -1.804 0.000 0.200 34 Q C 2.285 178.291 176.000 0.010 0.000 0.974 34 Q CA 1.419 57.270 55.803 0.080 0.000 0.840 34 Q CB -0.178 28.635 28.738 0.124 0.000 0.898 34 Q HN 0.372 nan 8.270 nan 0.000 0.430 35 L N 0.733 121.829 121.223 -0.212 0.000 1.971 35 L HA -0.252 3.005 4.340 -1.804 0.000 0.215 35 L C 2.162 178.897 176.870 -0.225 0.000 1.072 35 L CA 1.417 55.899 54.840 -0.597 0.000 0.758 35 L CB -0.223 41.240 42.059 -0.994 0.000 0.889 35 L HN 0.252 nan 8.230 nan 0.000 0.433 36 L N -0.765 120.369 121.223 -0.147 0.000 2.046 36 L HA -0.231 3.027 4.340 -1.804 0.000 0.208 36 L C 2.517 179.394 176.870 0.011 0.000 1.077 36 L CA 1.831 56.598 54.840 -0.122 0.000 0.747 36 L CB -0.978 40.876 42.059 -0.342 0.000 0.896 36 L HN 0.318 nan 8.230 nan 0.000 0.432 37 T N -0.665 113.966 114.554 0.129 0.000 2.746 37 T HA -0.244 3.024 4.350 -1.804 0.000 0.267 37 T C 1.934 176.701 174.700 0.111 0.000 1.039 37 T CA 1.710 63.931 62.100 0.202 0.000 1.142 37 T CB -0.047 68.934 68.868 0.188 0.000 0.866 37 T HN 0.282 nan 8.240 nan 0.000 0.444 38 K N 0.420 120.871 120.400 0.085 0.000 2.078 38 K HA -0.003 3.234 4.320 -1.804 0.000 0.203 38 K C 2.033 178.678 176.600 0.074 0.000 1.043 38 K CA 0.768 57.107 56.287 0.087 0.000 0.960 38 K CB 0.210 32.785 32.500 0.126 0.000 0.761 38 K HN 0.056 nan 8.250 nan 0.000 0.448 39 E N 0.550 120.785 120.200 0.058 0.000 2.435 39 E HA -0.026 3.242 4.350 -1.804 0.000 0.195 39 E C 0.964 177.587 176.600 0.038 0.000 1.029 39 E CA 0.564 57.001 56.400 0.063 0.000 0.865 39 E CB 0.409 30.151 29.700 0.070 0.000 0.833 39 E HN 0.367 nan 8.360 nan 0.000 0.510 40 L N 0.192 121.428 121.223 0.020 0.000 3.110 40 L HA 0.354 3.611 4.340 -1.804 0.000 0.266 40 L C 1.648 178.531 176.870 0.021 0.000 1.257 40 L CA -0.231 54.612 54.840 0.004 0.000 1.038 40 L CB 0.314 42.353 42.059 -0.034 0.000 1.395 40 L HN -0.069 nan 8.230 nan 0.000 0.566 41 A N 0.749 123.590 122.820 0.035 0.000 1.908 41 A HA -0.207 3.030 4.320 -1.804 0.000 0.218 41 A C 2.000 179.593 177.584 0.016 0.000 1.181 41 A CA 1.861 53.922 52.037 0.040 0.000 0.627 41 A CB -0.267 18.756 19.000 0.040 0.000 0.818 41 A HN 0.514 nan 8.150 nan 0.000 0.445 42 N N -0.539 118.161 118.700 0.001 0.000 2.250 42 N HA -0.087 3.571 4.740 -1.804 0.000 0.181 42 N C 1.720 177.188 175.510 -0.071 0.000 1.017 42 N CA 1.738 54.771 53.050 -0.028 0.000 0.866 42 N CB -0.806 37.670 38.487 -0.018 0.000 0.985 42 N HN 0.471 nan 8.380 nan 0.000 0.429 43 T N 2.379 116.898 114.554 -0.058 0.000 2.684 43 T HA -0.052 3.216 4.350 -1.804 0.000 0.267 43 T C 2.163 176.826 174.700 -0.061 0.000 1.036 43 T CA 0.883 62.938 62.100 -0.075 0.000 1.148 43 T CB -0.204 68.634 68.868 -0.049 0.000 0.863 43 T HN 0.172 nan 8.240 nan 0.000 0.436 44 I N 0.875 121.436 120.570 -0.015 0.000 2.142 44 I HA -0.176 2.912 4.170 -1.804 0.000 0.240 44 I C 2.655 178.772 176.117 -0.001 0.000 1.078 44 I CA 1.325 62.639 61.300 0.025 0.000 1.343 44 I CB -0.405 37.654 38.000 0.099 0.000 1.046 44 I HN 0.181 nan 8.210 nan 0.000 0.405 45 K N 1.101 121.492 120.400 -0.015 0.000 2.089 45 K HA -0.254 2.984 4.320 -1.804 0.000 0.210 45 K C 1.683 178.252 176.600 -0.052 0.000 1.048 45 K CA 2.050 58.321 56.287 -0.027 0.000 0.926 45 K CB -0.125 32.359 32.500 -0.027 0.000 0.714 45 K HN 0.295 nan 8.250 nan 0.000 0.448 46 N N 0.489 119.119 118.700 -0.116 0.000 2.463 46 N HA 0.030 3.687 4.740 -1.804 0.000 0.181 46 N C 0.210 175.678 175.510 -0.070 0.000 1.078 46 N CA 0.445 53.385 53.050 -0.183 0.000 0.902 46 N CB 0.060 38.216 38.487 -0.552 0.000 0.970 46 N HN 0.214 nan 8.380 nan 0.000 0.451 47 I N 1.364 121.909 120.570 -0.042 0.000 2.471 47 I HA 0.044 3.132 4.170 -1.804 0.000 0.286 47 I C 1.447 177.565 176.117 0.001 0.000 1.079 47 I CA -0.018 61.275 61.300 -0.012 0.000 1.398 47 I CB 1.054 39.044 38.000 -0.016 0.000 1.403 47 I HN 0.051 nan 8.210 nan 0.000 0.530 48 K N 4.313 124.718 120.400 0.009 0.000 2.358 48 K HA 0.059 3.296 4.320 -1.804 0.000 0.197 48 K C 0.368 176.963 176.600 -0.009 0.000 1.025 48 K CA 0.190 56.484 56.287 0.012 0.000 1.104 48 K CB -0.009 32.516 32.500 0.042 0.000 0.855 48 K HN 0.643 nan 8.250 nan 0.000 0.531 49 D N 0.643 121.024 120.400 -0.031 0.000 2.359 49 D HA 0.232 3.790 4.640 -1.804 0.000 0.230 49 D C 0.471 176.759 176.300 -0.021 0.000 1.118 49 D CA -0.188 53.789 54.000 -0.037 0.000 0.844 49 D CB 1.429 42.188 40.800 -0.069 0.000 1.059 49 D HN 0.166 nan 8.370 nan 0.000 0.493 50 K N 2.346 122.738 120.400 -0.014 0.000 2.077 50 K HA -0.235 3.002 4.320 -1.804 0.000 0.213 50 K C 1.821 178.420 176.600 -0.002 0.000 1.051 50 K CA 2.043 58.326 56.287 -0.007 0.000 0.929 50 K CB -0.016 32.478 32.500 -0.009 0.000 0.715 50 K HN 0.489 nan 8.250 nan 0.000 0.451 51 A N 0.364 123.178 122.820 -0.010 0.000 2.019 51 A HA -0.094 3.144 4.320 -1.804 0.000 0.219 51 A C 2.243 179.823 177.584 -0.006 0.000 1.164 51 A CA 1.350 53.382 52.037 -0.009 0.000 0.644 51 A CB -0.301 18.689 19.000 -0.017 0.000 0.805 51 A HN 0.109 nan 8.150 nan 0.000 0.449 52 V N -0.562 119.344 119.914 -0.013 0.000 2.535 52 V HA -0.124 2.913 4.120 -1.804 0.000 0.246 52 V C 2.291 178.395 176.094 0.016 0.000 1.045 52 V CA 1.459 63.750 62.300 -0.016 0.000 1.058 52 V CB -0.482 31.318 31.823 -0.040 0.000 0.689 52 V HN 0.535 nan 8.190 nan 0.000 0.461 53 I N 0.262 120.860 120.570 0.047 0.000 2.226 53 I HA -0.220 2.867 4.170 -1.804 0.000 0.245 53 I C 2.257 178.485 176.117 0.185 0.000 1.100 53 I CA 1.521 62.902 61.300 0.135 0.000 1.374 53 I CB -0.361 37.705 38.000 0.109 0.000 1.057 53 I HN 0.276 nan 8.210 nan 0.000 0.413 54 D N 0.479 120.938 120.400 0.099 0.000 2.116 54 D HA -0.260 3.298 4.640 -1.804 0.000 0.193 54 D C 2.049 178.399 176.300 0.083 0.000 0.998 54 D CA 1.320 55.373 54.000 0.089 0.000 0.836 54 D CB -0.223 40.600 40.800 0.038 0.000 0.951 54 D HN 0.392 nan 8.370 nan 0.000 0.449 55 E N -0.060 120.162 120.200 0.037 0.000 2.051 55 E HA -0.150 3.117 4.350 -1.804 0.000 0.192 55 E C 2.320 178.900 176.600 -0.032 0.000 0.991 55 E CA 0.632 57.030 56.400 -0.003 0.000 0.799 55 E CB -0.091 29.593 29.700 -0.026 0.000 0.748 55 E HN 0.261 nan 8.360 nan 0.000 0.449 56 I N -0.204 120.338 120.570 -0.047 0.000 2.315 56 I HA -0.228 2.860 4.170 -1.804 0.000 0.248 56 I C 1.331 177.252 176.117 -0.326 0.000 1.117 56 I CA 0.938 62.111 61.300 -0.210 0.000 1.404 56 I CB -0.017 37.815 38.000 -0.280 0.000 1.071 56 I HN 0.084 nan 8.210 nan 0.000 0.419 57 F N 0.195 120.128 119.950 -0.028 0.000 2.660 57 F HA 0.147 3.591 4.527 -1.805 0.000 0.302 57 F C 1.314 177.105 175.800 -0.015 0.000 1.103 57 F CA -0.159 57.829 58.000 -0.019 0.000 1.340 57 F CB -0.184 38.805 39.000 -0.017 0.000 1.048 57 F HN -0.006 nan 8.300 nan 0.000 0.551 58 Q N 0.883 120.735 119.800 0.086 0.000 2.286 58 Q HA 0.140 3.398 4.340 -1.804 0.000 0.290 58 Q C 1.346 177.373 176.000 0.045 0.000 1.049 58 Q CA 1.233 57.070 55.803 0.057 0.000 0.923 58 Q CB 0.816 29.565 28.738 0.019 0.000 1.183 58 Q HN 0.673 nan 8.270 nan 0.000 0.383 59 G N 3.890 112.719 108.800 0.047 0.000 2.184 59 G HA2 -0.275 2.602 3.960 -1.804 0.000 0.264 59 G HA3 -0.275 2.602 3.960 -1.804 0.000 0.264 59 G C 0.655 175.584 174.900 0.048 0.000 0.975 59 G CA 0.551 45.673 45.100 0.037 0.000 0.642 59 G HN 0.622 nan 8.290 nan 0.000 0.536 60 L N 0.154 121.422 121.223 0.074 0.000 2.554 60 L HA 0.169 3.427 4.340 -1.804 0.000 0.226 60 L C 1.542 178.459 176.870 0.078 0.000 1.137 60 L CA 0.792 55.682 54.840 0.083 0.000 0.863 60 L CB -0.046 42.090 42.059 0.128 0.000 0.985 60 L HN 0.079 nan 8.230 nan 0.000 0.451 61 D N 0.383 120.822 120.400 0.064 0.000 2.360 61 D HA 0.154 3.711 4.640 -1.804 0.000 0.210 61 D C 0.786 177.106 176.300 0.033 0.000 1.047 61 D CA 0.232 54.258 54.000 0.044 0.000 0.854 61 D CB 0.692 41.511 40.800 0.031 0.000 0.936 61 D HN 0.138 nan 8.370 nan 0.000 0.514 62 A N 0.946 123.786 122.820 0.033 0.000 2.260 62 A HA 0.416 3.654 4.320 -1.804 0.000 0.314 62 A C 0.047 177.647 177.584 0.026 0.000 1.257 62 A CA -0.512 51.541 52.037 0.026 0.000 0.871 62 A CB -0.177 18.836 19.000 0.022 0.000 1.166 62 A HN 0.177 nan 8.150 nan 0.000 0.522 63 N N 2.120 120.834 118.700 0.024 0.000 2.642 63 N HA -0.188 3.469 4.740 -1.804 0.000 0.269 63 N C 0.621 176.149 175.510 0.030 0.000 1.073 63 N CA 0.883 53.949 53.050 0.026 0.000 0.748 63 N CB -0.776 37.725 38.487 0.024 0.000 0.894 63 N HN 0.846 nan 8.380 nan 0.000 0.548 64 Q N -0.285 119.534 119.800 0.032 0.000 2.439 64 Q HA -0.142 3.115 4.340 -1.804 0.000 0.211 64 Q C 0.482 176.505 176.000 0.038 0.000 0.978 64 Q CA 0.889 56.713 55.803 0.036 0.000 0.897 64 Q CB 0.141 28.901 28.738 0.036 0.000 0.956 64 Q HN 0.587 nan 8.270 nan 0.000 0.483 65 D N 0.718 121.140 120.400 0.037 0.000 2.349 65 D HA 0.005 3.562 4.640 -1.804 0.000 0.215 65 D C -0.031 176.300 176.300 0.050 0.000 1.016 65 D CA 0.326 54.352 54.000 0.043 0.000 0.870 65 D CB 0.173 40.997 40.800 0.040 0.000 0.917 65 D HN 0.309 nan 8.370 nan 0.000 0.524 66 E N 1.442 121.668 120.200 0.043 0.000 2.392 66 E HA 0.037 3.304 4.350 -1.804 0.000 0.264 66 E C 0.408 177.033 176.600 0.042 0.000 1.024 66 E CA 0.033 56.457 56.400 0.041 0.000 0.903 66 E CB 0.746 30.465 29.700 0.032 0.000 0.963 66 E HN 0.026 nan 8.360 nan 0.000 0.432 67 Q N 1.251 121.071 119.800 0.033 0.000 2.259 67 Q HA 0.345 3.603 4.340 -1.804 0.000 0.246 67 Q C -0.632 175.388 176.000 0.032 0.000 0.920 67 Q CA -0.400 55.419 55.803 0.028 0.000 0.895 67 Q CB 1.830 30.550 28.738 -0.031 0.000 1.220 67 Q HN 0.244 nan 8.270 nan 0.000 0.439 68 V N 2.596 122.547 119.914 0.061 0.000 2.588 68 V HA 0.249 3.286 4.120 -1.804 0.000 0.304 68 V C -0.336 175.860 176.094 0.171 0.000 1.042 68 V CA -0.893 61.463 62.300 0.093 0.000 0.877 68 V CB 1.952 33.833 31.823 0.096 0.000 0.996 68 V HN 0.815 nan 8.190 nan 0.000 0.425 69 D N 2.239 122.736 120.400 0.162 0.000 2.494 69 D HA 0.270 3.827 4.640 -1.804 0.000 0.259 69 D C 0.820 177.207 176.300 0.144 0.000 1.109 69 D CA -0.853 53.277 54.000 0.217 0.000 1.040 69 D CB 0.839 41.717 40.800 0.131 0.000 1.175 69 D HN 0.263 nan 8.370 nan 0.000 0.584 70 F N -0.214 119.644 119.950 -0.153 0.000 2.171 70 F HA -0.138 3.306 4.527 -1.804 0.000 0.300 70 F C 2.307 178.001 175.800 -0.176 0.000 1.090 70 F CA 1.571 59.265 58.000 -0.511 0.000 1.293 70 F CB -0.056 38.546 39.000 -0.663 0.000 1.013 70 F HN 0.304 nan 8.300 nan 0.000 0.486 71 Q N 0.895 120.655 119.800 -0.066 0.000 2.050 71 Q HA -0.222 3.035 4.340 -1.804 0.000 0.202 71 Q C 2.003 177.920 176.000 -0.139 0.000 0.980 71 Q CA 2.267 58.017 55.803 -0.088 0.000 0.840 71 Q CB -0.364 28.372 28.738 -0.003 0.000 0.898 71 Q HN 0.563 nan 8.270 nan 0.000 0.424 72 E N -1.079 119.076 120.200 -0.076 0.000 2.153 72 E HA -0.168 3.099 4.350 -1.804 0.000 0.194 72 E C 1.630 178.179 176.600 -0.085 0.000 0.988 72 E CA 1.018 57.383 56.400 -0.058 0.000 0.811 72 E CB -0.272 29.430 29.700 0.003 0.000 0.746 72 E HN 0.422 nan 8.360 nan 0.000 0.466 73 F N 1.017 120.781 119.950 -0.310 0.000 2.259 73 F HA -0.077 3.369 4.527 -1.801 0.000 0.298 73 F C 1.905 177.436 175.800 -0.448 0.000 1.088 73 F CA 0.821 58.612 58.000 -0.348 0.000 1.358 73 F CB 0.132 38.885 39.000 -0.412 0.000 1.040 73 F HN -0.086 nan 8.300 nan 0.000 0.505 74 I N -0.421 119.805 120.570 -0.574 0.000 2.208 74 I HA -0.344 2.744 4.170 -1.804 0.000 0.245 74 I C 2.395 178.292 176.117 -0.368 0.000 1.097 74 I CA 1.444 62.437 61.300 -0.513 0.000 1.363 74 I CB -0.633 37.147 38.000 -0.366 0.000 1.051 74 I HN 0.090 nan 8.210 nan 0.000 0.413 75 S N 0.940 116.473 115.700 -0.279 0.000 2.370 75 S HA -0.151 3.237 4.470 -1.804 0.000 0.226 75 S C 1.962 176.416 174.600 -0.243 0.000 1.033 75 S CA 1.314 59.390 58.200 -0.207 0.000 1.011 75 S CB -0.354 62.758 63.200 -0.146 0.000 0.852 75 S HN 0.345 nan 8.310 nan 0.000 0.457 76 L N 0.918 121.948 121.223 -0.320 0.000 2.056 76 L HA -0.056 3.202 4.340 -1.804 0.000 0.207 76 L C 2.357 178.982 176.870 -0.409 0.000 1.078 76 L CA 0.730 55.361 54.840 -0.348 0.000 0.749 76 L CB -0.799 41.043 42.059 -0.362 0.000 0.901 76 L HN 0.171 nan 8.230 nan 0.000 0.433 77 V N 0.455 120.019 119.914 -0.582 0.000 2.324 77 V HA -0.351 2.687 4.120 -1.804 0.000 0.250 77 V C 2.787 178.720 176.094 -0.268 0.000 1.060 77 V CA 1.999 64.020 62.300 -0.466 0.000 1.042 77 V CB -0.958 30.550 31.823 -0.524 0.000 0.650 77 V HN 0.508 nan 8.190 nan 0.000 0.450 78 A N -0.400 122.280 122.820 -0.235 0.000 1.898 78 A HA -0.139 3.098 4.320 -1.804 0.000 0.216 78 A C 2.175 179.686 177.584 -0.123 0.000 1.181 78 A CA 1.767 53.714 52.037 -0.151 0.000 0.620 78 A CB -0.487 18.434 19.000 -0.132 0.000 0.819 78 A HN 0.507 nan 8.150 nan 0.000 0.442 79 I N -0.217 120.268 120.570 -0.142 0.000 2.179 79 I HA -0.281 2.806 4.170 -1.804 0.000 0.242 79 I C 2.970 179.028 176.117 -0.097 0.000 1.088 79 I CA 1.114 62.347 61.300 -0.111 0.000 1.357 79 I CB -0.292 37.633 38.000 -0.126 0.000 1.051 79 I HN 0.349 nan 8.210 nan 0.000 0.409 80 A N 0.574 123.317 122.820 -0.130 0.000 1.933 80 A HA -0.169 3.069 4.320 -1.804 0.000 0.218 80 A C 2.328 179.876 177.584 -0.060 0.000 1.175 80 A CA 1.371 53.346 52.037 -0.104 0.000 0.628 80 A CB -0.802 18.113 19.000 -0.142 0.000 0.814 80 A HN 0.387 nan 8.150 nan 0.000 0.444 81 L N -0.696 120.486 121.223 -0.067 0.000 2.017 81 L HA -0.210 3.048 4.340 -1.804 0.000 0.208 81 L C 2.690 179.579 176.870 0.031 0.000 1.073 81 L CA 2.000 56.823 54.840 -0.028 0.000 0.745 81 L CB -0.358 41.672 42.059 -0.049 0.000 0.894 81 L HN 0.504 nan 8.230 nan 0.000 0.432 82 K N 0.131 120.542 120.400 0.019 0.000 2.032 82 K HA -0.223 3.014 4.320 -1.804 0.000 0.209 82 K C 2.044 178.717 176.600 0.121 0.000 1.048 82 K CA 1.522 57.853 56.287 0.073 0.000 0.927 82 K CB -0.085 32.428 32.500 0.022 0.000 0.712 82 K HN 0.292 nan 8.250 nan 0.000 0.441 83 A N 1.014 123.869 122.820 0.059 0.000 1.898 83 A HA -0.072 3.166 4.320 -1.804 0.000 0.216 83 A C 2.337 180.003 177.584 0.138 0.000 1.181 83 A CA 1.795 53.876 52.037 0.074 0.000 0.620 83 A CB -0.796 18.208 19.000 0.006 0.000 0.819 83 A HN 0.497 nan 8.150 nan 0.000 0.442 84 A N -0.956 121.921 122.820 0.095 0.000 1.883 84 A HA -0.245 2.992 4.320 -1.804 0.000 0.217 84 A C 2.150 179.814 177.584 0.133 0.000 1.186 84 A CA 1.844 53.940 52.037 0.099 0.000 0.624 84 A CB -1.097 17.930 19.000 0.045 0.000 0.822 84 A HN 0.788 nan 8.150 nan 0.000 0.444 85 H N -2.309 116.798 119.070 0.062 0.000 2.267 85 H HA -0.253 3.218 4.556 -1.807 0.000 0.297 85 H C 2.067 177.461 175.328 0.109 0.000 1.080 85 H CA 2.443 58.521 56.048 0.049 0.000 1.278 85 H CB -0.496 29.309 29.762 0.071 0.000 1.365 85 H HN 0.548 nan 8.280 nan 0.000 0.489 86 Y N 1.169 121.411 120.300 -0.096 0.000 2.139 86 Y HA -0.310 3.178 4.550 -1.770 0.000 0.282 86 Y C 2.973 178.843 175.900 -0.050 0.000 1.179 86 Y CA 2.325 60.373 58.100 -0.087 0.000 1.161 86 Y CB -0.839 37.637 38.460 0.027 0.000 0.970 86 Y HN 0.407 nan 8.280 nan 0.000 0.511 87 H N -0.729 118.336 119.070 -0.009 0.000 2.457 87 H HA -0.107 3.372 4.556 -1.794 0.000 0.294 87 H C 2.009 177.232 175.328 -0.175 0.000 1.064 87 H CA 1.574 57.581 56.048 -0.068 0.000 1.330 87 H CB 0.027 29.801 29.762 0.020 0.000 1.395 87 H HN 0.574 nan 8.280 nan 0.000 0.541 88 T N -1.887 112.493 114.554 -0.290 0.000 2.929 88 T HA -0.140 3.127 4.350 -1.804 0.000 0.271 88 T C 1.279 175.671 174.700 -0.515 0.000 1.085 88 T CA 1.084 62.933 62.100 -0.418 0.000 1.125 88 T CB -0.382 68.236 68.868 -0.418 0.000 0.874 88 T HN 0.454 nan 8.240 nan 0.000 0.494 89 H N 0.472 119.327 119.070 -0.358 0.000 2.520 89 H HA 0.397 4.924 4.556 -0.048 0.000 0.284 89 H C 0.546 175.667 175.328 -0.345 0.000 1.037 89 H CA -0.256 55.593 56.048 -0.332 0.000 1.168 89 H CB 0.137 29.681 29.762 -0.363 0.000 1.497 89 H HN 0.497 nan 8.280 nan 0.000 0.547 90 K N 2.169 122.388 120.400 -0.301 0.000 2.416 90 K HA -0.005 3.233 4.320 -1.804 0.000 0.283 90 K C 0.342 176.837 176.600 -0.175 0.000 1.037 90 K CA -0.141 55.989 56.287 -0.262 0.000 0.995 90 K CB 0.883 33.202 32.500 -0.301 0.000 0.938 90 K HN 0.066 nan 8.250 nan 0.000 0.475 91 E N 0.000 120.129 120.200 -0.118 0.000 2.725 91 E HA 0.000 3.268 4.350 -1.804 0.000 0.291 91 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 91 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440