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 2wh5_1_A DATA FIRST_RESID 9 DATA SEQUENCE QKQFQAAVSV IQNLPKNGSY RPSYEEMLRF YSYYKQATMG PCLVPRPGFW DATA SEQUENCE DPIGRYKWDA WNSLGKMSRE EAMSAYITEM KLVAQKVIDT 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.067 176.000 0.112 0.000 1.003 9 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 9 Q CB 0.000 28.799 28.738 0.101 0.000 1.108 10 K N 0.732 121.178 120.400 0.078 0.000 2.217 10 K HA -0.065 4.255 4.320 0.000 0.000 0.202 10 K C 1.717 178.365 176.600 0.080 0.000 1.051 10 K CA 1.964 58.291 56.287 0.067 0.000 0.952 10 K CB -0.256 32.268 32.500 0.041 0.000 0.736 10 K HN 0.551 nan 8.250 nan 0.000 0.453 11 Q N -1.406 118.453 119.800 0.098 0.000 2.050 11 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 11 Q C 2.063 178.157 176.000 0.157 0.000 0.980 11 Q CA 1.649 57.517 55.803 0.108 0.000 0.840 11 Q CB -0.285 28.519 28.738 0.110 0.000 0.898 11 Q HN 0.656 nan 8.270 nan 0.000 0.424 12 F N 1.866 121.845 119.950 0.050 0.000 2.043 12 F HA -0.290 4.237 4.527 0.000 0.000 0.297 12 F C 2.194 178.013 175.800 0.033 0.000 1.121 12 F CA 1.992 60.026 58.000 0.056 0.000 1.199 12 F CB -0.336 38.662 39.000 -0.004 0.000 0.968 12 F HN 0.054 nan 8.300 nan 0.000 0.478 13 Q N -0.110 119.656 119.800 -0.055 0.000 2.181 13 Q HA -0.190 4.151 4.340 0.000 0.000 0.205 13 Q C 2.385 178.307 176.000 -0.130 0.000 0.980 13 Q CA 1.468 57.175 55.803 -0.159 0.000 0.862 13 Q CB -0.473 28.259 28.738 -0.012 0.000 0.905 13 Q HN 0.584 nan 8.270 nan 0.000 0.429 14 A N 0.948 123.738 122.820 -0.051 0.000 1.855 14 A HA -0.092 4.228 4.320 0.000 0.000 0.215 14 A C 2.300 179.864 177.584 -0.033 0.000 1.191 14 A CA 1.418 53.437 52.037 -0.029 0.000 0.613 14 A CB -0.930 18.074 19.000 0.007 0.000 0.829 14 A HN 0.397 nan 8.150 nan 0.000 0.442 15 A N -0.332 122.489 122.820 0.000 0.000 1.859 15 A HA -0.126 4.194 4.320 0.000 0.000 0.217 15 A C 2.221 179.827 177.584 0.036 0.000 1.198 15 A CA 2.162 54.243 52.037 0.075 0.000 0.629 15 A CB -1.313 17.839 19.000 0.253 0.000 0.830 15 A HN 0.511 nan 8.150 nan 0.000 0.446 16 V N -0.368 119.468 119.914 -0.130 0.000 2.317 16 V HA -0.295 3.825 4.120 0.000 0.000 0.251 16 V C 2.822 178.832 176.094 -0.140 0.000 1.065 16 V CA 2.480 64.646 62.300 -0.222 0.000 1.049 16 V CB -0.921 30.608 31.823 -0.490 0.000 0.651 16 V HN 0.614 nan 8.190 nan 0.000 0.450 17 S N -0.656 114.975 115.700 -0.114 0.000 2.348 17 S HA -0.186 4.284 4.470 0.000 0.000 0.221 17 S C 2.003 176.561 174.600 -0.070 0.000 1.033 17 S CA 1.673 59.825 58.200 -0.080 0.000 1.010 17 S CB -0.240 62.925 63.200 -0.058 0.000 0.891 17 S HN 0.373 nan 8.310 nan 0.000 0.442 18 V N 2.637 122.516 119.914 -0.059 0.000 2.278 18 V HA -0.234 3.886 4.120 0.000 0.000 0.251 18 V C 2.192 178.233 176.094 -0.089 0.000 1.062 18 V CA 1.693 63.956 62.300 -0.061 0.000 1.038 18 V CB -0.642 31.151 31.823 -0.050 0.000 0.646 18 V HN 0.487 nan 8.190 nan 0.000 0.447 19 I N -0.608 119.893 120.570 -0.114 0.000 2.439 19 I HA -0.213 3.957 4.170 0.000 0.000 0.251 19 I C 2.540 178.572 176.117 -0.141 0.000 1.139 19 I CA 1.532 62.730 61.300 -0.171 0.000 1.438 19 I CB -0.928 36.934 38.000 -0.229 0.000 1.085 19 I HN 0.458 nan 8.210 nan 0.000 0.427 20 Q N 0.492 120.220 119.800 -0.121 0.000 2.172 20 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 20 Q C 1.533 177.486 176.000 -0.078 0.000 0.964 20 Q CA 0.986 56.726 55.803 -0.106 0.000 0.855 20 Q CB 0.067 28.744 28.738 -0.102 0.000 0.918 20 Q HN 0.503 nan 8.270 nan 0.000 0.444 21 N N -0.119 118.540 118.700 -0.069 0.000 2.398 21 N HA 0.015 4.755 4.740 0.000 0.000 0.188 21 N C -0.089 175.391 175.510 -0.051 0.000 1.122 21 N CA 0.115 53.134 53.050 -0.053 0.000 0.866 21 N CB 0.286 38.747 38.487 -0.044 0.000 0.970 21 N HN 0.098 nan 8.380 nan 0.000 0.462 22 L N 2.102 123.287 121.223 -0.063 0.000 2.492 22 L HA 0.103 4.443 4.340 0.000 0.000 0.280 22 L C -1.620 175.224 176.870 -0.044 0.000 1.240 22 L CA -0.989 53.817 54.840 -0.056 0.000 0.831 22 L CB -0.661 41.355 42.059 -0.072 0.000 1.100 22 L HN 0.051 nan 8.230 nan 0.000 0.505 23 P HA 0.269 nan 4.420 nan 0.000 0.275 23 P C 0.180 177.462 177.300 -0.029 0.000 1.228 23 P CA -0.264 62.820 63.100 -0.027 0.000 0.786 23 P CB 0.417 32.106 31.700 -0.019 0.000 0.927 24 K N 1.412 121.796 120.400 -0.027 0.000 2.097 24 K HA -0.068 4.252 4.320 0.000 0.000 0.205 24 K C 0.893 177.476 176.600 -0.029 0.000 1.050 24 K CA 1.473 57.743 56.287 -0.029 0.000 0.938 24 K CB -0.738 31.748 32.500 -0.024 0.000 0.718 24 K HN 0.541 nan 8.250 nan 0.000 0.442 25 N N -1.488 117.197 118.700 -0.025 0.000 2.328 25 N HA 0.733 5.473 4.740 0.000 0.000 0.299 25 N C -0.006 175.493 175.510 -0.018 0.000 1.179 25 N CA 0.206 53.240 53.050 -0.026 0.000 0.793 25 N CB 2.010 40.482 38.487 -0.025 0.000 1.366 25 N HN 0.513 nan 8.380 nan 0.000 0.493 26 G N -1.256 107.534 108.800 -0.017 0.000 2.321 26 G HA2 0.135 4.096 3.960 0.000 0.000 0.296 26 G HA3 0.135 4.096 3.960 0.000 0.000 0.296 26 G C 0.356 175.259 174.900 0.006 0.000 1.287 26 G CA 0.116 45.215 45.100 -0.002 0.000 0.846 26 G HN 0.415 nan 8.290 nan 0.000 0.508 27 S N -1.474 114.242 115.700 0.027 0.000 2.399 27 S HA 0.013 4.483 4.470 0.000 0.000 0.231 27 S C 0.946 175.595 174.600 0.081 0.000 1.022 27 S CA 1.239 59.462 58.200 0.039 0.000 0.983 27 S CB -0.251 62.974 63.200 0.042 0.000 0.803 27 S HN 0.876 nan 8.310 nan 0.000 0.480 28 Y N 2.826 123.106 120.300 -0.033 0.000 2.308 28 Y HA 0.544 5.094 4.550 0.000 0.000 0.329 28 Y C 0.363 176.236 175.900 -0.046 0.000 1.111 28 Y CA -0.688 57.391 58.100 -0.035 0.000 1.179 28 Y CB 0.741 39.183 38.460 -0.031 0.000 1.201 28 Y HN 0.316 nan 8.280 nan 0.000 0.483 29 R N 5.927 126.014 120.500 -0.689 0.000 2.358 29 R HA 0.534 4.874 4.340 0.000 0.000 0.309 29 R C -3.063 172.765 176.300 -0.788 0.000 1.026 29 R CA -1.973 53.802 56.100 -0.543 0.000 0.909 29 R CB -0.572 29.521 30.300 -0.344 0.000 1.153 29 R HN 0.572 nan 8.270 nan 0.000 0.515 30 P HA 0.125 nan 4.420 nan 0.000 0.268 30 P C 0.128 177.278 177.300 -0.250 0.000 1.205 30 P CA -0.079 62.879 63.100 -0.237 0.000 0.771 30 P CB 1.209 32.912 31.700 0.005 0.000 0.858 31 S N 1.968 117.580 115.700 -0.147 0.000 2.600 31 S HA 0.087 4.557 4.470 0.000 0.000 0.265 31 S C 0.729 175.248 174.600 -0.135 0.000 1.325 31 S CA -0.117 57.974 58.200 -0.183 0.000 1.002 31 S CB 0.019 63.184 63.200 -0.059 0.000 0.921 31 S HN 0.303 nan 8.310 nan 0.000 0.554 32 Y N 0.468 120.741 120.300 -0.045 0.000 2.181 32 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 32 Y C 2.705 178.592 175.900 -0.020 0.000 1.146 32 Y CA 1.521 59.583 58.100 -0.063 0.000 1.164 32 Y CB -0.830 37.551 38.460 -0.132 0.000 0.982 32 Y HN 0.939 nan 8.280 nan 0.000 0.515 33 E N 0.606 120.894 120.200 0.147 0.000 2.049 33 E HA -0.308 4.042 4.350 0.000 0.000 0.198 33 E C 1.907 178.556 176.600 0.081 0.000 1.007 33 E CA 1.942 58.398 56.400 0.093 0.000 0.809 33 E CB -0.149 29.590 29.700 0.065 0.000 0.749 33 E HN 0.579 nan 8.360 nan 0.000 0.450 34 E N -0.143 120.112 120.200 0.092 0.000 2.058 34 E HA -0.215 4.135 4.350 0.000 0.000 0.194 34 E C 2.235 178.985 176.600 0.251 0.000 0.997 34 E CA 1.834 58.311 56.400 0.129 0.000 0.801 34 E CB -0.085 29.747 29.700 0.220 0.000 0.746 34 E HN 0.386 nan 8.360 nan 0.000 0.450 35 M N 0.063 119.805 119.600 0.236 0.000 2.086 35 M HA -0.195 4.285 4.480 0.000 0.000 0.261 35 M C 2.313 178.777 176.300 0.273 0.000 1.067 35 M CA 1.407 56.868 55.300 0.268 0.000 1.116 35 M CB -0.293 32.406 32.600 0.165 0.000 1.348 35 M HN 0.156 nan 8.290 nan 0.000 0.407 36 L N -0.755 120.583 121.223 0.191 0.000 2.093 36 L HA -0.182 4.158 4.340 0.000 0.000 0.208 36 L C 2.780 179.729 176.870 0.131 0.000 1.085 36 L CA 0.709 55.663 54.840 0.190 0.000 0.755 36 L CB -0.598 41.545 42.059 0.141 0.000 0.904 36 L HN 0.261 nan 8.230 nan 0.000 0.435 37 R N 0.104 120.613 120.500 0.016 0.000 2.103 37 R HA -0.183 4.157 4.340 0.000 0.000 0.234 37 R C 2.197 178.452 176.300 -0.074 0.000 1.132 37 R CA 1.725 57.716 56.100 -0.182 0.000 0.925 37 R CB -1.295 28.878 30.300 -0.211 0.000 0.842 37 R HN 0.199 nan 8.270 nan 0.000 0.430 38 F N -0.106 119.921 119.950 0.129 0.000 2.091 38 F HA -0.268 4.259 4.527 0.000 0.000 0.299 38 F C 2.480 178.499 175.800 0.364 0.000 1.103 38 F CA 1.595 59.728 58.000 0.221 0.000 1.228 38 F CB -1.056 37.998 39.000 0.090 0.000 0.984 38 F HN 0.132 nan 8.300 nan 0.000 0.477 39 Y N 1.034 121.528 120.300 0.324 0.000 2.114 39 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 39 Y C 2.754 178.745 175.900 0.153 0.000 1.143 39 Y CA 1.798 60.030 58.100 0.220 0.000 1.135 39 Y CB -0.798 37.744 38.460 0.137 0.000 0.980 39 Y HN 0.088 nan 8.280 nan 0.000 0.499 40 S N -0.650 115.075 115.700 0.041 0.000 2.355 40 S HA -0.240 4.230 4.470 0.000 0.000 0.222 40 S C 1.857 176.400 174.600 -0.096 0.000 1.031 40 S CA 1.365 59.499 58.200 -0.111 0.000 0.993 40 S CB -1.397 61.788 63.200 -0.024 0.000 0.859 40 S HN 0.510 nan 8.310 nan 0.000 0.453 41 Y N 0.897 121.277 120.300 0.133 0.000 2.207 41 Y HA -0.081 4.469 4.550 0.000 0.000 0.287 41 Y C 2.483 178.453 175.900 0.117 0.000 1.156 41 Y CA 0.705 58.905 58.100 0.166 0.000 1.182 41 Y CB -1.334 37.313 38.460 0.312 0.000 0.979 41 Y HN 0.452 nan 8.280 nan 0.000 0.521 42 Y N 0.994 121.404 120.300 0.184 0.000 2.242 42 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 42 Y C 2.028 177.787 175.900 -0.235 0.000 1.137 42 Y CA 1.450 59.554 58.100 0.007 0.000 1.181 42 Y CB -0.073 38.386 38.460 -0.003 0.000 0.989 42 Y HN -0.133 nan 8.280 nan 0.000 0.527 43 K N -0.051 120.024 120.400 -0.542 0.000 2.062 43 K HA -0.165 4.155 4.320 0.000 0.000 0.205 43 K C 2.059 178.319 176.600 -0.567 0.000 1.051 43 K CA 1.293 57.002 56.287 -0.963 0.000 0.941 43 K CB -0.597 30.684 32.500 -2.032 0.000 0.719 43 K HN 0.314 nan 8.250 nan 0.000 0.440 44 Q N 1.053 120.697 119.800 -0.260 0.000 2.112 44 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 44 Q C 1.888 177.841 176.000 -0.078 0.000 0.987 44 Q CA 2.131 57.969 55.803 0.059 0.000 0.858 44 Q CB -0.372 28.453 28.738 0.146 0.000 0.905 44 Q HN 0.325 nan 8.270 nan 0.000 0.420 45 A N -0.975 121.724 122.820 -0.201 0.000 1.898 45 A HA -0.142 4.178 4.320 0.000 0.000 0.216 45 A C 2.193 179.603 177.584 -0.291 0.000 1.181 45 A CA 2.099 53.941 52.037 -0.324 0.000 0.620 45 A CB -0.830 17.819 19.000 -0.585 0.000 0.819 45 A HN 0.597 nan 8.150 nan 0.000 0.442 46 T N -4.571 109.767 114.554 -0.360 0.000 3.040 46 T HA 0.277 4.627 4.350 0.000 0.000 0.252 46 T C 1.505 176.085 174.700 -0.200 0.000 1.064 46 T CA 0.921 62.827 62.100 -0.323 0.000 1.110 46 T CB 0.042 68.576 68.868 -0.555 0.000 0.921 46 T HN 0.286 nan 8.240 nan 0.000 0.480 47 M N 0.382 119.882 119.600 -0.166 0.000 2.279 47 M HA 0.412 4.892 4.480 0.000 0.000 0.299 47 M C 1.261 177.625 176.300 0.106 0.000 0.970 47 M CA 0.331 55.623 55.300 -0.013 0.000 1.065 47 M CB 1.217 33.825 32.600 0.013 0.000 1.669 47 M HN 0.568 nan 8.290 nan 0.000 0.582 48 G N 1.681 110.537 108.800 0.094 0.000 2.615 48 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 48 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 48 G C -3.085 171.967 174.900 0.254 0.000 1.339 48 G CA -1.187 43.986 45.100 0.122 0.000 0.884 48 G HN 0.106 nan 8.290 nan 0.000 0.559 49 P HA 0.392 nan 4.420 nan 0.000 0.271 49 P C 0.400 177.523 177.300 -0.294 0.000 1.218 49 P CA -0.189 62.878 63.100 -0.055 0.000 0.780 49 P CB 1.024 32.669 31.700 -0.091 0.000 0.901 50 C N 4.759 123.528 119.300 -0.885 0.000 2.624 50 C HA 0.230 4.690 4.460 0.000 0.000 0.397 50 C C 0.985 175.540 174.990 -0.725 0.000 1.331 50 C CA 0.204 58.276 59.018 -1.576 0.000 1.716 50 C CB -2.452 23.846 27.740 -2.404 0.000 2.452 50 C HN 0.489 nan 8.230 nan 0.000 0.586 51 L N 6.573 127.539 121.223 -0.427 0.000 3.298 51 L HA 0.212 4.552 4.340 0.000 0.000 0.296 51 L C 0.620 177.492 176.870 0.003 0.000 1.237 51 L CA -0.127 54.629 54.840 -0.139 0.000 1.038 51 L CB 0.048 42.062 42.059 -0.073 0.000 1.423 51 L HN 0.705 nan 8.230 nan 0.000 0.605 52 V N -2.913 117.028 119.914 0.046 0.000 3.036 52 V HA 0.601 4.721 4.120 0.000 0.000 0.308 52 V C -2.254 174.035 176.094 0.324 0.000 1.070 52 V CA -1.806 60.615 62.300 0.201 0.000 1.056 52 V CB 0.366 32.358 31.823 0.282 0.000 1.084 52 V HN -0.054 nan 8.190 nan 0.000 0.471 53 P HA 0.312 nan 4.420 nan 0.000 0.272 53 P C -0.784 176.409 177.300 -0.179 0.000 1.223 53 P CA -0.418 62.703 63.100 0.034 0.000 0.784 53 P CB 0.368 32.065 31.700 -0.006 0.000 0.923 54 R N 2.607 122.695 120.500 -0.686 0.000 2.357 54 R HA 0.356 4.696 4.340 0.000 0.000 0.296 54 R C -2.112 173.862 176.300 -0.543 0.000 1.052 54 R CA -1.584 53.734 56.100 -1.304 0.000 0.988 54 R CB -0.227 28.944 30.300 -1.883 0.000 1.025 54 R HN 0.357 nan 8.270 nan 0.000 0.469 55 P HA 0.121 nan 4.420 nan 0.000 0.270 55 P C -0.409 176.811 177.300 -0.133 0.000 1.223 55 P CA -0.293 62.725 63.100 -0.136 0.000 0.785 55 P CB 0.791 32.465 31.700 -0.044 0.000 0.923 56 G N -0.232 108.544 108.800 -0.040 0.000 2.532 56 G HA2 0.169 4.129 3.960 0.000 0.000 0.291 56 G HA3 0.169 4.129 3.960 0.000 0.000 0.291 56 G C 0.317 175.222 174.900 0.007 0.000 1.349 56 G CA -0.604 44.498 45.100 0.004 0.000 1.038 56 G HN 0.462 nan 8.290 nan 0.000 0.518 57 F N -0.833 119.035 119.950 -0.137 0.000 2.154 57 F HA -0.121 4.406 4.527 0.000 0.000 0.301 57 F C 1.713 177.320 175.800 -0.322 0.000 1.087 57 F CA 1.442 59.263 58.000 -0.298 0.000 1.274 57 F CB -0.044 38.670 39.000 -0.477 0.000 1.009 57 F HN 0.417 nan 8.300 nan 0.000 0.485 58 W N 0.280 121.564 121.300 -0.026 0.000 3.377 58 W HA 0.098 4.758 4.660 0.000 0.000 0.277 58 W C 0.326 176.759 176.519 -0.143 0.000 1.311 58 W CA 0.097 57.371 57.345 -0.117 0.000 1.703 58 W CB -0.123 29.371 29.460 0.057 0.000 1.095 58 W HN -0.066 nan 8.180 nan 0.000 0.715 59 D N -0.904 119.472 120.400 -0.039 0.000 2.656 59 D HA 0.159 4.799 4.640 0.000 0.000 0.303 59 D C -1.864 174.387 176.300 -0.082 0.000 1.199 59 D CA -2.154 51.833 54.000 -0.023 0.000 0.797 59 D CB 0.909 41.728 40.800 0.030 0.000 1.170 59 D HN -0.162 nan 8.370 nan 0.000 0.509 60 P HA -0.060 nan 4.420 nan 0.000 0.215 60 P C 1.765 179.106 177.300 0.068 0.000 1.153 60 P CA 0.771 63.801 63.100 -0.116 0.000 0.853 60 P CB 0.534 32.167 31.700 -0.112 0.000 0.788 61 I N -0.539 120.073 120.570 0.071 0.000 2.202 61 I HA -0.153 4.017 4.170 0.000 0.000 0.242 61 I C 2.608 178.780 176.117 0.091 0.000 1.091 61 I CA 1.709 63.070 61.300 0.101 0.000 1.368 61 I CB -1.392 36.621 38.000 0.021 0.000 1.058 61 I HN -0.001 nan 8.210 nan 0.000 0.410 62 G N 1.050 109.886 108.800 0.060 0.000 2.476 62 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 62 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 62 G C 1.799 176.775 174.900 0.128 0.000 1.164 62 G CA 0.730 45.885 45.100 0.092 0.000 0.768 62 G HN 0.318 nan 8.290 nan 0.000 0.560 63 R N -0.942 119.579 120.500 0.034 0.000 2.081 63 R HA -0.078 4.262 4.340 0.000 0.000 0.235 63 R C 2.392 178.721 176.300 0.048 0.000 1.131 63 R CA 1.444 57.536 56.100 -0.013 0.000 0.960 63 R CB -0.553 29.638 30.300 -0.182 0.000 0.856 63 R HN 0.469 nan 8.270 nan 0.000 0.436 64 Y N 1.350 121.678 120.300 0.047 0.000 2.145 64 Y HA -0.185 4.366 4.550 0.000 0.000 0.286 64 Y C 2.349 178.312 175.900 0.105 0.000 1.145 64 Y CA 1.400 59.528 58.100 0.047 0.000 1.148 64 Y CB -0.120 38.318 38.460 -0.038 0.000 0.981 64 Y HN -0.042 nan 8.280 nan 0.000 0.507 65 K N -1.418 119.117 120.400 0.226 0.000 2.032 65 K HA -0.270 4.050 4.320 0.000 0.000 0.209 65 K C 2.008 178.887 176.600 0.465 0.000 1.048 65 K CA 1.890 58.254 56.287 0.129 0.000 0.927 65 K CB -0.758 31.598 32.500 -0.241 0.000 0.712 65 K HN 0.406 nan 8.250 nan 0.000 0.441 66 W N 2.839 124.299 121.300 0.267 0.000 2.355 66 W HA -0.198 4.462 4.660 0.000 0.000 0.309 66 W C 1.533 178.178 176.519 0.210 0.000 1.206 66 W CA 1.635 59.156 57.345 0.292 0.000 1.284 66 W CB -0.075 29.478 29.460 0.155 0.000 1.145 66 W HN 0.079 nan 8.180 nan 0.000 0.502 67 D N 0.117 120.817 120.400 0.500 0.000 2.123 67 D HA -0.223 4.417 4.640 0.000 0.000 0.196 67 D C 2.238 178.630 176.300 0.154 0.000 0.992 67 D CA 2.065 56.246 54.000 0.302 0.000 0.833 67 D CB -1.086 39.849 40.800 0.224 0.000 0.954 67 D HN 0.242 nan 8.370 nan 0.000 0.455 68 A N 0.644 123.597 122.820 0.222 0.000 1.865 68 A HA -0.197 4.123 4.320 0.000 0.000 0.217 68 A C 2.156 179.850 177.584 0.182 0.000 1.191 68 A CA 1.617 53.770 52.037 0.192 0.000 0.623 68 A CB -1.227 17.927 19.000 0.257 0.000 0.826 68 A HN 0.374 nan 8.150 nan 0.000 0.444 69 W N 1.366 122.665 121.300 -0.002 0.000 2.354 69 W HA -0.193 4.467 4.660 0.000 0.000 0.315 69 W C 1.825 178.193 176.519 -0.251 0.000 1.206 69 W CA 1.725 58.997 57.345 -0.121 0.000 1.290 69 W CB -1.076 28.318 29.460 -0.110 0.000 1.152 69 W HN 0.446 nan 8.180 nan 0.000 0.489 70 N N 0.240 118.660 118.700 -0.468 0.000 2.272 70 N HA -0.215 4.525 4.740 0.000 0.000 0.185 70 N C 2.009 177.344 175.510 -0.292 0.000 1.014 70 N CA 2.276 54.916 53.050 -0.682 0.000 0.870 70 N CB -0.535 37.317 38.487 -1.058 0.000 0.975 70 N HN 0.171 nan 8.380 nan 0.000 0.433 71 S N -0.478 115.146 115.700 -0.126 0.000 2.442 71 S HA -0.055 4.416 4.470 0.000 0.000 0.236 71 S C 1.751 176.332 174.600 -0.032 0.000 1.007 71 S CA 0.548 58.720 58.200 -0.048 0.000 0.965 71 S CB -0.475 62.727 63.200 0.003 0.000 0.773 71 S HN 0.383 nan 8.310 nan 0.000 0.504 72 L N 1.006 122.216 121.223 -0.021 0.000 2.478 72 L HA 0.210 4.550 4.340 0.000 0.000 0.223 72 L C 2.114 178.983 176.870 -0.002 0.000 1.140 72 L CA 0.280 55.138 54.840 0.030 0.000 0.842 72 L CB -1.574 40.551 42.059 0.110 0.000 0.953 72 L HN 0.655 nan 8.230 nan 0.000 0.452 73 G N 1.197 109.957 108.800 -0.068 0.000 2.591 73 G HA2 -0.350 3.610 3.960 0.000 0.000 0.298 73 G HA3 -0.350 3.610 3.960 0.000 0.000 0.298 73 G C 0.505 175.369 174.900 -0.060 0.000 1.195 73 G CA 0.278 45.334 45.100 -0.074 0.000 0.989 73 G HN 0.279 nan 8.290 nan 0.000 0.551 74 K N 0.735 121.115 120.400 -0.033 0.000 2.681 74 K HA 0.301 4.621 4.320 0.000 0.000 0.211 74 K C 1.102 177.698 176.600 -0.006 0.000 1.075 74 K CA -0.292 55.980 56.287 -0.024 0.000 1.141 74 K CB 0.220 32.704 32.500 -0.026 0.000 0.896 74 K HN 0.626 nan 8.250 nan 0.000 0.470 75 M N 2.590 122.197 119.600 0.011 0.000 2.261 75 M HA -0.074 4.406 4.480 0.000 0.000 0.350 75 M C 0.384 176.688 176.300 0.007 0.000 1.343 75 M CA 0.461 55.773 55.300 0.021 0.000 1.003 75 M CB 0.483 33.119 32.600 0.059 0.000 1.848 75 M HN 0.285 nan 8.290 nan 0.000 0.456 76 S N 4.968 120.661 115.700 -0.012 0.000 2.584 76 S HA 0.142 4.612 4.470 0.000 0.000 0.270 76 S C 0.861 175.429 174.600 -0.053 0.000 1.346 76 S CA -0.335 57.847 58.200 -0.030 0.000 1.018 76 S CB 0.942 64.120 63.200 -0.037 0.000 0.899 76 S HN 0.943 nan 8.310 nan 0.000 0.542 77 R N 0.626 121.082 120.500 -0.073 0.000 2.120 77 R HA -0.086 4.254 4.340 0.000 0.000 0.234 77 R C 1.911 178.102 176.300 -0.182 0.000 1.123 77 R CA 1.739 57.763 56.100 -0.127 0.000 0.975 77 R CB -0.277 29.951 30.300 -0.120 0.000 0.866 77 R HN 0.730 nan 8.270 nan 0.000 0.446 78 E N 0.136 120.255 120.200 -0.135 0.000 2.046 78 E HA -0.172 4.178 4.350 0.000 0.000 0.190 78 E C 1.698 178.215 176.600 -0.138 0.000 0.982 78 E CA 0.866 57.183 56.400 -0.138 0.000 0.800 78 E CB -0.118 29.529 29.700 -0.088 0.000 0.756 78 E HN 0.115 nan 8.360 nan 0.000 0.449 79 E N 0.939 121.078 120.200 -0.103 0.000 2.049 79 E HA -0.207 4.143 4.350 0.000 0.000 0.198 79 E C 1.883 178.401 176.600 -0.137 0.000 1.007 79 E CA 1.787 58.131 56.400 -0.093 0.000 0.809 79 E CB -0.523 29.147 29.700 -0.050 0.000 0.749 79 E HN 0.221 nan 8.360 nan 0.000 0.450 80 A N -0.146 122.600 122.820 -0.124 0.000 1.898 80 A HA -0.126 4.194 4.320 0.000 0.000 0.216 80 A C 2.380 179.822 177.584 -0.236 0.000 1.181 80 A CA 1.710 53.677 52.037 -0.117 0.000 0.620 80 A CB -0.561 18.436 19.000 -0.004 0.000 0.819 80 A HN 0.355 nan 8.150 nan 0.000 0.442 81 M N 0.185 119.549 119.600 -0.393 0.000 2.082 81 M HA -0.213 4.267 4.480 0.000 0.000 0.258 81 M C 2.583 178.798 176.300 -0.142 0.000 1.071 81 M CA 2.269 57.223 55.300 -0.577 0.000 1.103 81 M CB -0.300 31.917 32.600 -0.639 0.000 1.307 81 M HN 0.635 nan 8.290 nan 0.000 0.409 82 S N -0.030 115.593 115.700 -0.128 0.000 2.423 82 S HA -0.038 4.433 4.470 0.000 0.000 0.231 82 S C 1.886 176.419 174.600 -0.113 0.000 1.014 82 S CA 0.964 59.126 58.200 -0.062 0.000 0.965 82 S CB -0.430 62.730 63.200 -0.066 0.000 0.785 82 S HN 0.454 nan 8.310 nan 0.000 0.495 83 A N 0.132 122.788 122.820 -0.273 0.000 1.970 83 A HA 0.111 4.431 4.320 0.000 0.000 0.216 83 A C 1.934 179.232 177.584 -0.476 0.000 1.170 83 A CA 0.987 52.699 52.037 -0.543 0.000 0.645 83 A CB -1.099 17.231 19.000 -1.116 0.000 0.816 83 A HN 0.660 nan 8.150 nan 0.000 0.447 84 Y N 0.610 120.730 120.300 -0.301 0.000 2.097 84 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 84 Y C 2.049 178.040 175.900 0.152 0.000 1.152 84 Y CA 2.113 60.285 58.100 0.121 0.000 1.136 84 Y CB -0.213 38.552 38.460 0.510 0.000 0.975 84 Y HN 0.269 nan 8.280 nan 0.000 0.498 85 I N -0.886 119.869 120.570 0.309 0.000 2.208 85 I HA -0.359 3.811 4.170 0.000 0.000 0.245 85 I C 2.244 178.388 176.117 0.046 0.000 1.097 85 I CA 1.869 63.287 61.300 0.197 0.000 1.363 85 I CB -0.619 37.494 38.000 0.187 0.000 1.051 85 I HN 0.224 nan 8.210 nan 0.000 0.413 86 T N -0.364 114.174 114.554 -0.026 0.000 2.867 86 T HA -0.197 4.153 4.350 0.000 0.000 0.268 86 T C 1.773 176.422 174.700 -0.085 0.000 1.057 86 T CA 1.470 63.535 62.100 -0.058 0.000 1.136 86 T CB -0.130 68.687 68.868 -0.086 0.000 0.874 86 T HN 0.305 nan 8.240 nan 0.000 0.466 87 E N 0.882 120.986 120.200 -0.161 0.000 2.152 87 E HA -0.024 4.326 4.350 0.000 0.000 0.192 87 E C 2.026 178.507 176.600 -0.197 0.000 0.983 87 E CA 0.826 57.054 56.400 -0.287 0.000 0.818 87 E CB -0.296 29.052 29.700 -0.588 0.000 0.758 87 E HN 0.420 nan 8.360 nan 0.000 0.467 88 M N 0.267 119.855 119.600 -0.019 0.000 2.175 88 M HA -0.083 4.397 4.480 0.000 0.000 0.264 88 M C 1.659 178.003 176.300 0.073 0.000 1.063 88 M CA 1.662 57.071 55.300 0.181 0.000 1.119 88 M CB 0.091 32.780 32.600 0.148 0.000 1.377 88 M HN -0.073 nan 8.290 nan 0.000 0.415 89 K N -0.330 120.084 120.400 0.023 0.000 2.103 89 K HA -0.119 4.201 4.320 0.000 0.000 0.204 89 K C 1.921 178.515 176.600 -0.009 0.000 1.052 89 K CA 1.319 57.609 56.287 0.005 0.000 0.945 89 K CB -0.502 31.998 32.500 -0.000 0.000 0.722 89 K HN 0.289 nan 8.250 nan 0.000 0.443 90 L N 1.103 122.316 121.223 -0.018 0.000 1.989 90 L HA -0.202 4.138 4.340 0.000 0.000 0.211 90 L C 2.074 178.935 176.870 -0.016 0.000 1.071 90 L CA 1.606 56.433 54.840 -0.023 0.000 0.749 90 L CB -0.337 41.697 42.059 -0.042 0.000 0.890 90 L HN -0.098 nan 8.230 nan 0.000 0.431 91 V N -0.359 119.560 119.914 0.009 0.000 2.323 91 V HA -0.208 3.912 4.120 0.000 0.000 0.244 91 V C 2.751 178.769 176.094 -0.126 0.000 1.041 91 V CA 1.391 63.685 62.300 -0.008 0.000 1.025 91 V CB -1.161 30.756 31.823 0.157 0.000 0.656 91 V HN 0.597 nan 8.190 nan 0.000 0.451 92 A N -0.323 122.454 122.820 -0.072 0.000 1.927 92 A HA -0.381 3.939 4.320 0.000 0.000 0.220 92 A C 2.161 179.683 177.584 -0.103 0.000 1.185 92 A CA 2.591 54.569 52.037 -0.098 0.000 0.639 92 A CB -0.651 18.322 19.000 -0.046 0.000 0.820 92 A HN 0.538 nan 8.150 nan 0.000 0.451 93 Q N -0.190 119.568 119.800 -0.069 0.000 2.124 93 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 93 Q C 1.946 177.905 176.000 -0.069 0.000 0.977 93 Q CA 2.139 57.909 55.803 -0.054 0.000 0.850 93 Q CB -0.285 28.434 28.738 -0.031 0.000 0.901 93 Q HN 0.717 nan 8.270 nan 0.000 0.429 94 K N -1.137 119.204 120.400 -0.098 0.000 2.057 94 K HA -0.058 4.262 4.320 0.000 0.000 0.206 94 K C 1.964 178.474 176.600 -0.151 0.000 1.050 94 K CA 1.295 57.525 56.287 -0.094 0.000 0.935 94 K CB -0.043 32.418 32.500 -0.066 0.000 0.715 94 K HN 0.053 nan 8.250 nan 0.000 0.439 95 V N 1.776 121.511 119.914 -0.297 0.000 2.343 95 V HA -0.244 3.876 4.120 0.000 0.000 0.247 95 V C 2.126 178.149 176.094 -0.118 0.000 1.051 95 V CA 1.595 63.732 62.300 -0.271 0.000 1.036 95 V CB -0.367 31.256 31.823 -0.333 0.000 0.654 95 V HN 0.297 nan 8.190 nan 0.000 0.451 96 I N 0.192 120.704 120.570 -0.096 0.000 2.335 96 I HA -0.203 3.967 4.170 0.000 0.000 0.251 96 I C 0.894 176.990 176.117 -0.035 0.000 1.129 96 I CA 1.285 62.552 61.300 -0.055 0.000 1.402 96 I CB -0.280 37.693 38.000 -0.046 0.000 1.069 96 I HN 0.321 nan 8.210 nan 0.000 0.424 97 D N 1.266 121.646 120.400 -0.033 0.000 3.060 97 D HA 0.158 4.798 4.640 0.000 0.000 0.245 97 D C 0.123 176.423 176.300 0.001 0.000 1.274 97 D CA 0.314 54.307 54.000 -0.013 0.000 0.864 97 D CB 0.164 40.959 40.800 -0.008 0.000 1.073 97 D HN 0.177 nan 8.370 nan 0.000 0.473 98 T N 0.000 114.554 114.554 0.000 0.000 3.816 98 T HA 0.000 4.350 4.350 0.000 0.000 0.228 98 T CA 0.000 62.110 62.100 0.017 0.000 1.349 98 T CB 0.000 68.889 68.868 0.036 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658