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_F DATA FIRST_RESID 9 DATA SEQUENCE QKQFQAAVSV IQNLPKNGSY RPSYEEMLRF YSYYKQATMG PCLVPRPGFW DATA SEQUENCE DPIGRYKWDA WNSLGKMSRE EAMSAYITEM KLVAQKVID 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 0.000 176.086 176.000 0.143 0.000 1.003 9 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 9 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 10 K N 1.370 121.827 120.400 0.094 0.000 2.148 10 K HA -0.002 4.318 4.320 0.000 0.000 0.204 10 K C 1.870 178.527 176.600 0.096 0.000 1.050 10 K CA 1.582 57.921 56.287 0.086 0.000 0.942 10 K CB -0.854 31.677 32.500 0.051 0.000 0.724 10 K HN 0.534 nan 8.250 nan 0.000 0.446 11 Q N -1.407 118.457 119.800 0.106 0.000 2.112 11 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 11 Q C 2.067 178.165 176.000 0.164 0.000 0.987 11 Q CA 1.817 57.688 55.803 0.112 0.000 0.858 11 Q CB -0.330 28.474 28.738 0.111 0.000 0.905 11 Q HN 0.700 nan 8.270 nan 0.000 0.420 12 F N 1.769 121.753 119.950 0.056 0.000 2.095 12 F HA -0.257 4.270 4.527 0.000 0.000 0.298 12 F C 2.225 178.054 175.800 0.049 0.000 1.104 12 F CA 1.827 59.870 58.000 0.071 0.000 1.232 12 F CB -0.205 38.804 39.000 0.016 0.000 0.987 12 F HN 0.050 nan 8.300 nan 0.000 0.475 13 Q N -0.065 119.768 119.800 0.056 0.000 2.135 13 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 13 Q C 2.424 178.366 176.000 -0.097 0.000 0.981 13 Q CA 1.555 57.320 55.803 -0.063 0.000 0.856 13 Q CB -0.475 28.292 28.738 0.048 0.000 0.902 13 Q HN 0.571 nan 8.270 nan 0.000 0.425 14 A N 0.903 123.701 122.820 -0.037 0.000 1.872 14 A HA -0.014 4.306 4.320 0.000 0.000 0.214 14 A C 2.313 179.867 177.584 -0.048 0.000 1.187 14 A CA 1.273 53.290 52.037 -0.033 0.000 0.614 14 A CB -0.814 18.184 19.000 -0.003 0.000 0.826 14 A HN 0.377 nan 8.150 nan 0.000 0.442 15 A N -0.433 122.375 122.820 -0.022 0.000 1.948 15 A HA -0.073 4.247 4.320 0.000 0.000 0.220 15 A C 2.227 179.801 177.584 -0.017 0.000 1.177 15 A CA 1.940 53.988 52.037 0.018 0.000 0.636 15 A CB -0.996 18.089 19.000 0.141 0.000 0.815 15 A HN 0.394 nan 8.150 nan 0.000 0.449 16 V N -0.527 119.289 119.914 -0.163 0.000 2.343 16 V HA -0.216 3.904 4.120 0.000 0.000 0.247 16 V C 2.786 178.775 176.094 -0.175 0.000 1.051 16 V CA 2.343 64.492 62.300 -0.252 0.000 1.036 16 V CB -0.656 30.877 31.823 -0.484 0.000 0.654 16 V HN 0.571 nan 8.190 nan 0.000 0.451 17 S N -0.595 115.024 115.700 -0.135 0.000 2.399 17 S HA -0.140 4.330 4.470 0.000 0.000 0.231 17 S C 1.952 176.499 174.600 -0.087 0.000 1.022 17 S CA 1.288 59.430 58.200 -0.097 0.000 0.983 17 S CB -0.050 63.109 63.200 -0.068 0.000 0.803 17 S HN 0.381 nan 8.310 nan 0.000 0.480 18 V N 2.291 122.155 119.914 -0.083 0.000 2.307 18 V HA -0.148 3.972 4.120 0.000 0.000 0.245 18 V C 2.178 178.204 176.094 -0.113 0.000 1.045 18 V CA 1.276 63.526 62.300 -0.083 0.000 1.024 18 V CB -0.513 31.266 31.823 -0.073 0.000 0.651 18 V HN 0.430 nan 8.190 nan 0.000 0.449 19 I N -0.096 120.386 120.570 -0.147 0.000 2.208 19 I HA -0.268 3.902 4.170 0.000 0.000 0.245 19 I C 2.556 178.577 176.117 -0.160 0.000 1.097 19 I CA 1.628 62.809 61.300 -0.198 0.000 1.363 19 I CB -1.370 36.471 38.000 -0.265 0.000 1.051 19 I HN 0.460 nan 8.210 nan 0.000 0.413 20 Q N 0.355 120.067 119.800 -0.147 0.000 2.124 20 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 20 Q C 1.275 177.222 176.000 -0.089 0.000 0.977 20 Q CA 1.032 56.760 55.803 -0.124 0.000 0.850 20 Q CB -0.080 28.585 28.738 -0.121 0.000 0.901 20 Q HN 0.536 nan 8.270 nan 0.000 0.429 21 N N 0.124 118.776 118.700 -0.080 0.000 2.313 21 N HA 0.052 4.792 4.740 0.000 0.000 0.207 21 N C -0.381 175.094 175.510 -0.058 0.000 1.141 21 N CA 0.104 53.118 53.050 -0.060 0.000 0.830 21 N CB 0.426 38.882 38.487 -0.051 0.000 1.008 21 N HN 0.085 nan 8.380 nan 0.000 0.481 22 L N 1.489 122.670 121.223 -0.070 0.000 2.466 22 L HA 0.360 4.700 4.340 0.000 0.000 0.257 22 L C -1.622 175.221 176.870 -0.045 0.000 1.189 22 L CA -1.631 53.173 54.840 -0.060 0.000 0.813 22 L CB -0.661 41.353 42.059 -0.076 0.000 1.118 22 L HN -0.040 nan 8.230 nan 0.000 0.471 23 P HA 0.324 nan 4.420 nan 0.000 0.284 23 P C 0.381 177.667 177.300 -0.023 0.000 1.253 23 P CA -0.325 62.760 63.100 -0.025 0.000 0.800 23 P CB 0.506 32.195 31.700 -0.017 0.000 0.961 24 K N 1.607 121.994 120.400 -0.022 0.000 2.209 24 K HA -0.084 4.236 4.320 0.000 0.000 0.204 24 K C 0.776 177.365 176.600 -0.019 0.000 1.048 24 K CA 1.480 57.755 56.287 -0.021 0.000 0.940 24 K CB -0.776 31.714 32.500 -0.017 0.000 0.729 24 K HN 0.541 nan 8.250 nan 0.000 0.451 25 N N -1.170 117.521 118.700 -0.017 0.000 2.272 25 N HA 0.699 5.439 4.740 0.000 0.000 0.305 25 N C -0.028 175.476 175.510 -0.010 0.000 1.103 25 N CA 0.154 53.194 53.050 -0.017 0.000 0.791 25 N CB 2.015 40.492 38.487 -0.016 0.000 1.356 25 N HN 0.445 nan 8.380 nan 0.000 0.486 26 G N -1.110 107.685 108.800 -0.008 0.000 2.489 26 G HA2 0.218 4.178 3.960 0.000 0.000 0.305 26 G HA3 0.218 4.178 3.960 0.000 0.000 0.305 26 G C 0.279 175.186 174.900 0.012 0.000 1.311 26 G CA -0.033 45.071 45.100 0.008 0.000 0.813 26 G HN 0.387 nan 8.290 nan 0.000 0.480 27 S N -1.604 114.117 115.700 0.035 0.000 2.436 27 S HA 0.105 4.575 4.470 0.000 0.000 0.228 27 S C 0.733 175.379 174.600 0.077 0.000 1.014 27 S CA 0.780 59.005 58.200 0.041 0.000 0.950 27 S CB -0.192 63.035 63.200 0.044 0.000 0.784 27 S HN 0.665 nan 8.310 nan 0.000 0.504 28 Y N 2.893 123.175 120.300 -0.031 0.000 2.341 28 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 28 Y C 0.356 176.230 175.900 -0.043 0.000 0.997 28 Y CA -0.766 57.314 58.100 -0.033 0.000 1.149 28 Y CB 0.562 39.004 38.460 -0.029 0.000 1.171 28 Y HN 0.313 nan 8.280 nan 0.000 0.494 29 R N 6.529 126.706 120.500 -0.538 0.000 2.215 29 R HA 0.527 4.867 4.340 0.000 0.000 0.337 29 R C -2.998 172.876 176.300 -0.710 0.000 1.010 29 R CA -1.972 53.855 56.100 -0.455 0.000 0.871 29 R CB -0.785 29.323 30.300 -0.320 0.000 1.134 29 R HN 0.567 nan 8.270 nan 0.000 0.477 30 P HA 0.161 nan 4.420 nan 0.000 0.271 30 P C 0.099 177.258 177.300 -0.235 0.000 1.218 30 P CA -0.274 62.710 63.100 -0.192 0.000 0.780 30 P CB 1.276 33.041 31.700 0.107 0.000 0.901 31 S N 1.682 117.286 115.700 -0.160 0.000 2.606 31 S HA 0.067 4.537 4.470 0.000 0.000 0.257 31 S C 0.749 175.248 174.600 -0.169 0.000 1.327 31 S CA 0.004 58.077 58.200 -0.212 0.000 0.984 31 S CB -0.116 63.038 63.200 -0.078 0.000 0.941 31 S HN 0.309 nan 8.310 nan 0.000 0.576 32 Y N 0.511 120.792 120.300 -0.031 0.000 2.263 32 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 32 Y C 2.724 178.622 175.900 -0.003 0.000 1.130 32 Y CA 1.167 59.241 58.100 -0.044 0.000 1.179 32 Y CB -0.897 37.500 38.460 -0.106 0.000 0.998 32 Y HN 0.956 nan 8.280 nan 0.000 0.532 33 E N 0.730 121.020 120.200 0.150 0.000 2.070 33 E HA -0.282 4.068 4.350 0.000 0.000 0.197 33 E C 1.798 178.444 176.600 0.077 0.000 1.004 33 E CA 2.001 58.460 56.400 0.099 0.000 0.805 33 E CB -0.170 29.570 29.700 0.067 0.000 0.744 33 E HN 0.562 nan 8.360 nan 0.000 0.451 34 E N -0.005 120.244 120.200 0.080 0.000 2.058 34 E HA -0.214 4.136 4.350 0.000 0.000 0.194 34 E C 2.253 178.984 176.600 0.218 0.000 0.997 34 E CA 1.904 58.359 56.400 0.092 0.000 0.801 34 E CB -0.126 29.689 29.700 0.190 0.000 0.746 34 E HN 0.414 nan 8.360 nan 0.000 0.450 35 M N 0.269 120.020 119.600 0.252 0.000 2.065 35 M HA -0.206 4.274 4.480 0.000 0.000 0.259 35 M C 2.394 178.866 176.300 0.288 0.000 1.069 35 M CA 1.461 56.940 55.300 0.298 0.000 1.110 35 M CB -0.440 32.281 32.600 0.203 0.000 1.328 35 M HN 0.148 nan 8.290 nan 0.000 0.405 36 L N -0.554 120.791 121.223 0.203 0.000 2.042 36 L HA -0.226 4.114 4.340 0.000 0.000 0.210 36 L C 2.857 179.810 176.870 0.138 0.000 1.076 36 L CA 1.043 56.001 54.840 0.197 0.000 0.749 36 L CB -0.731 41.420 42.059 0.154 0.000 0.893 36 L HN 0.295 nan 8.230 nan 0.000 0.432 37 R N -0.083 120.428 120.500 0.019 0.000 2.080 37 R HA -0.169 4.171 4.340 0.000 0.000 0.236 37 R C 2.219 178.497 176.300 -0.038 0.000 1.137 37 R CA 1.704 57.709 56.100 -0.159 0.000 0.943 37 R CB -1.128 29.048 30.300 -0.207 0.000 0.846 37 R HN 0.258 nan 8.270 nan 0.000 0.431 38 F N -0.436 119.625 119.950 0.185 0.000 2.134 38 F HA -0.200 4.327 4.527 0.000 0.000 0.299 38 F C 2.436 178.494 175.800 0.430 0.000 1.097 38 F CA 1.142 59.322 58.000 0.301 0.000 1.264 38 F CB -0.978 38.106 39.000 0.141 0.000 1.001 38 F HN 0.072 nan 8.300 nan 0.000 0.479 39 Y N 1.197 121.716 120.300 0.365 0.000 2.145 39 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 39 Y C 2.710 178.696 175.900 0.143 0.000 1.145 39 Y CA 1.660 59.905 58.100 0.241 0.000 1.148 39 Y CB -0.750 37.803 38.460 0.154 0.000 0.981 39 Y HN 0.085 nan 8.280 nan 0.000 0.507 40 S N -0.836 114.878 115.700 0.023 0.000 2.355 40 S HA -0.224 4.246 4.470 0.000 0.000 0.222 40 S C 1.833 176.342 174.600 -0.152 0.000 1.031 40 S CA 1.328 59.438 58.200 -0.150 0.000 0.993 40 S CB -1.305 61.851 63.200 -0.073 0.000 0.859 40 S HN 0.498 nan 8.310 nan 0.000 0.453 41 Y N 0.724 121.098 120.300 0.124 0.000 2.181 41 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 41 Y C 2.505 178.465 175.900 0.099 0.000 1.146 41 Y CA 0.542 58.742 58.100 0.167 0.000 1.164 41 Y CB -1.273 37.404 38.460 0.361 0.000 0.982 41 Y HN 0.383 nan 8.280 nan 0.000 0.515 42 Y N 1.164 121.566 120.300 0.170 0.000 2.181 42 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 42 Y C 2.095 177.831 175.900 -0.274 0.000 1.146 42 Y CA 1.634 59.703 58.100 -0.053 0.000 1.164 42 Y CB -0.131 38.280 38.460 -0.082 0.000 0.982 42 Y HN -0.141 nan 8.280 nan 0.000 0.515 43 K N -0.007 120.008 120.400 -0.641 0.000 2.057 43 K HA -0.191 4.129 4.320 0.000 0.000 0.206 43 K C 2.087 178.272 176.600 -0.692 0.000 1.050 43 K CA 1.521 57.148 56.287 -1.100 0.000 0.935 43 K CB -0.616 30.559 32.500 -2.209 0.000 0.715 43 K HN 0.372 nan 8.250 nan 0.000 0.439 44 Q N 0.842 120.422 119.800 -0.366 0.000 2.119 44 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 44 Q C 1.820 177.773 176.000 -0.078 0.000 0.972 44 Q CA 1.725 57.545 55.803 0.029 0.000 0.847 44 Q CB -0.219 28.602 28.738 0.139 0.000 0.903 44 Q HN 0.277 nan 8.270 nan 0.000 0.433 45 A N -0.701 122.007 122.820 -0.188 0.000 1.897 45 A HA -0.120 4.200 4.320 0.000 0.000 0.215 45 A C 2.222 179.626 177.584 -0.300 0.000 1.181 45 A CA 1.973 53.832 52.037 -0.297 0.000 0.620 45 A CB -0.850 17.866 19.000 -0.473 0.000 0.821 45 A HN 0.592 nan 8.150 nan 0.000 0.443 46 T N -4.661 109.671 114.554 -0.370 0.000 3.040 46 T HA 0.258 4.608 4.350 0.000 0.000 0.252 46 T C 1.506 176.080 174.700 -0.209 0.000 1.064 46 T CA 0.942 62.844 62.100 -0.330 0.000 1.110 46 T CB -0.023 68.513 68.868 -0.553 0.000 0.921 46 T HN 0.267 nan 8.240 nan 0.000 0.480 47 M N 0.472 119.964 119.600 -0.180 0.000 2.279 47 M HA 0.415 4.895 4.480 0.000 0.000 0.306 47 M C 1.233 177.596 176.300 0.104 0.000 0.965 47 M CA 0.280 55.568 55.300 -0.020 0.000 1.038 47 M CB 1.190 33.793 32.600 0.004 0.000 1.636 47 M HN 0.585 nan 8.290 nan 0.000 0.574 48 G N 1.663 110.514 108.800 0.085 0.000 2.632 48 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 48 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 48 G C -3.075 171.984 174.900 0.265 0.000 1.341 48 G CA -1.199 43.972 45.100 0.119 0.000 0.880 48 G HN 0.111 nan 8.290 nan 0.000 0.566 49 P HA 0.382 nan 4.420 nan 0.000 0.272 49 P C 0.368 177.501 177.300 -0.278 0.000 1.223 49 P CA -0.254 62.827 63.100 -0.031 0.000 0.784 49 P CB 0.969 32.621 31.700 -0.080 0.000 0.923 50 C N 4.341 123.133 119.300 -0.847 0.000 2.610 50 C HA 0.215 4.675 4.460 0.000 0.000 0.382 50 C C 0.963 175.547 174.990 -0.677 0.000 1.287 50 C CA 0.150 58.288 59.018 -1.467 0.000 1.640 50 C CB -2.584 23.888 27.740 -2.114 0.000 2.335 50 C HN 0.445 nan 8.230 nan 0.000 0.577 51 L N 6.712 127.697 121.223 -0.396 0.000 3.229 51 L HA 0.218 4.558 4.340 0.000 0.000 0.286 51 L C 0.593 177.464 176.870 0.001 0.000 1.239 51 L CA -0.155 54.607 54.840 -0.130 0.000 1.035 51 L CB -0.014 42.002 42.059 -0.071 0.000 1.408 51 L HN 0.681 nan 8.230 nan 0.000 0.593 52 V N -3.200 116.739 119.914 0.042 0.000 2.997 52 V HA 0.629 4.749 4.120 0.000 0.000 0.311 52 V C -2.266 174.016 176.094 0.314 0.000 1.066 52 V CA -1.874 60.538 62.300 0.186 0.000 1.039 52 V CB 0.607 32.584 31.823 0.257 0.000 1.081 52 V HN -0.045 nan 8.190 nan 0.000 0.467 53 P HA 0.298 nan 4.420 nan 0.000 0.272 53 P C -0.831 176.352 177.300 -0.194 0.000 1.230 53 P CA -0.362 62.748 63.100 0.015 0.000 0.788 53 P CB 0.351 32.041 31.700 -0.016 0.000 0.949 54 R N 2.222 122.293 120.500 -0.715 0.000 2.349 54 R HA 0.402 4.742 4.340 0.000 0.000 0.299 54 R C -2.201 173.791 176.300 -0.513 0.000 1.027 54 R CA -1.697 53.634 56.100 -1.281 0.000 0.958 54 R CB -0.012 29.147 30.300 -1.901 0.000 1.047 54 R HN 0.347 nan 8.270 nan 0.000 0.468 55 P HA 0.123 nan 4.420 nan 0.000 0.271 55 P C -0.429 176.801 177.300 -0.117 0.000 1.233 55 P CA -0.297 62.735 63.100 -0.113 0.000 0.789 55 P CB 0.656 32.345 31.700 -0.019 0.000 0.951 56 G N -0.638 108.144 108.800 -0.029 0.000 2.568 56 G HA2 0.179 4.139 3.960 0.000 0.000 0.293 56 G HA3 0.179 4.139 3.960 0.000 0.000 0.293 56 G C 0.257 175.165 174.900 0.014 0.000 1.347 56 G CA -0.583 44.524 45.100 0.011 0.000 1.039 56 G HN 0.464 nan 8.290 nan 0.000 0.523 57 F N -0.901 118.967 119.950 -0.137 0.000 2.192 57 F HA -0.082 4.445 4.527 0.000 0.000 0.301 57 F C 1.523 177.113 175.800 -0.351 0.000 1.079 57 F CA 1.182 59.000 58.000 -0.303 0.000 1.303 57 F CB 0.003 38.724 39.000 -0.466 0.000 1.024 57 F HN 0.393 nan 8.300 nan 0.000 0.494 58 W N 0.463 121.726 121.300 -0.061 0.000 3.447 58 W HA 0.144 4.804 4.660 -0.000 0.000 0.348 58 W C 0.315 176.750 176.519 -0.140 0.000 1.220 58 W CA -0.101 57.159 57.345 -0.142 0.000 1.809 58 W CB -0.076 29.396 29.460 0.021 0.000 1.040 58 W HN -0.082 nan 8.180 nan 0.000 0.735 59 D N -0.986 119.391 120.400 -0.038 0.000 2.945 59 D HA 0.139 4.779 4.640 0.000 0.000 0.340 59 D C -1.713 174.553 176.300 -0.057 0.000 1.240 59 D CA -2.051 51.942 54.000 -0.012 0.000 0.749 59 D CB 0.652 41.475 40.800 0.038 0.000 1.217 59 D HN -0.178 nan 8.370 nan 0.000 0.514 60 P HA -0.175 nan 4.420 nan 0.000 0.215 60 P C 1.666 179.040 177.300 0.123 0.000 1.163 60 P CA 0.852 63.918 63.100 -0.056 0.000 0.894 60 P CB 0.470 32.136 31.700 -0.056 0.000 0.791 61 I N -0.263 120.355 120.570 0.080 0.000 2.163 61 I HA -0.186 3.984 4.170 0.000 0.000 0.243 61 I C 2.621 178.794 176.117 0.093 0.000 1.085 61 I CA 2.206 63.552 61.300 0.078 0.000 1.347 61 I CB -1.606 36.386 38.000 -0.013 0.000 1.044 61 I HN -0.024 nan 8.210 nan 0.000 0.408 62 G N -0.035 108.807 108.800 0.070 0.000 2.469 62 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 62 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 62 G C 1.900 176.896 174.900 0.160 0.000 1.150 62 G CA 0.782 45.946 45.100 0.106 0.000 0.763 62 G HN 0.285 nan 8.290 nan 0.000 0.561 63 R N -1.065 119.487 120.500 0.087 0.000 2.081 63 R HA -0.064 4.276 4.340 0.000 0.000 0.235 63 R C 2.384 178.749 176.300 0.109 0.000 1.131 63 R CA 1.381 57.511 56.100 0.049 0.000 0.960 63 R CB -0.470 29.766 30.300 -0.106 0.000 0.856 63 R HN 0.472 nan 8.270 nan 0.000 0.436 64 Y N 1.112 121.443 120.300 0.052 0.000 2.181 64 Y HA -0.199 4.352 4.550 0.000 0.000 0.288 64 Y C 2.309 178.270 175.900 0.103 0.000 1.146 64 Y CA 1.481 59.609 58.100 0.047 0.000 1.164 64 Y CB -0.019 38.417 38.460 -0.039 0.000 0.982 64 Y HN -0.037 nan 8.280 nan 0.000 0.515 65 K N -1.457 119.081 120.400 0.230 0.000 2.026 65 K HA -0.262 4.058 4.320 0.000 0.000 0.208 65 K C 1.997 178.878 176.600 0.468 0.000 1.048 65 K CA 1.811 58.186 56.287 0.147 0.000 0.929 65 K CB -0.747 31.607 32.500 -0.243 0.000 0.713 65 K HN 0.408 nan 8.250 nan 0.000 0.439 66 W N 2.920 124.380 121.300 0.266 0.000 2.355 66 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 66 W C 1.488 178.123 176.519 0.193 0.000 1.206 66 W CA 1.669 59.178 57.345 0.274 0.000 1.284 66 W CB -0.062 29.485 29.460 0.144 0.000 1.145 66 W HN 0.081 nan 8.180 nan 0.000 0.502 67 D N 0.150 120.836 120.400 0.477 0.000 2.104 67 D HA -0.234 4.406 4.640 0.000 0.000 0.194 67 D C 2.263 178.641 176.300 0.130 0.000 0.994 67 D CA 2.219 56.385 54.000 0.277 0.000 0.830 67 D CB -1.142 39.774 40.800 0.192 0.000 0.959 67 D HN 0.235 nan 8.370 nan 0.000 0.452 68 A N 0.614 123.557 122.820 0.204 0.000 1.865 68 A HA -0.196 4.124 4.320 0.000 0.000 0.217 68 A C 2.150 179.836 177.584 0.169 0.000 1.191 68 A CA 1.653 53.797 52.037 0.179 0.000 0.623 68 A CB -1.242 17.904 19.000 0.244 0.000 0.826 68 A HN 0.378 nan 8.150 nan 0.000 0.444 69 W N 1.465 122.759 121.300 -0.010 0.000 2.332 69 W HA -0.235 4.425 4.660 0.000 0.000 0.321 69 W C 1.867 178.230 176.519 -0.260 0.000 1.219 69 W CA 1.870 59.133 57.345 -0.136 0.000 1.277 69 W CB -1.138 28.248 29.460 -0.123 0.000 1.161 69 W HN 0.469 nan 8.180 nan 0.000 0.476 70 N N 0.206 118.612 118.700 -0.490 0.000 2.272 70 N HA -0.211 4.529 4.740 0.000 0.000 0.185 70 N C 1.857 177.177 175.510 -0.317 0.000 1.014 70 N CA 2.266 54.884 53.050 -0.721 0.000 0.870 70 N CB -0.555 37.213 38.487 -1.198 0.000 0.975 70 N HN 0.135 nan 8.380 nan 0.000 0.433 71 S N -0.844 114.767 115.700 -0.148 0.000 2.555 71 S HA 0.019 4.489 4.470 0.000 0.000 0.230 71 S C 1.561 176.136 174.600 -0.042 0.000 0.978 71 S CA 0.243 58.404 58.200 -0.065 0.000 0.934 71 S CB -0.356 62.837 63.200 -0.012 0.000 0.766 71 S HN 0.377 nan 8.310 nan 0.000 0.533 72 L N 0.736 121.937 121.223 -0.037 0.000 2.558 72 L HA 0.277 4.617 4.340 0.000 0.000 0.225 72 L C 2.047 178.913 176.870 -0.008 0.000 1.128 72 L CA 0.240 55.087 54.840 0.013 0.000 0.868 72 L CB -1.137 40.970 42.059 0.080 0.000 1.006 72 L HN 0.614 nan 8.230 nan 0.000 0.454 73 G N 1.118 109.877 108.800 -0.069 0.000 2.629 73 G HA2 -0.365 3.595 3.960 0.000 0.000 0.313 73 G HA3 -0.365 3.595 3.960 0.000 0.000 0.313 73 G C 0.689 175.557 174.900 -0.053 0.000 1.217 73 G CA 0.319 45.376 45.100 -0.072 0.000 0.994 73 G HN 0.226 nan 8.290 nan 0.000 0.549 74 K N 0.734 121.117 120.400 -0.028 0.000 2.493 74 K HA 0.304 4.624 4.320 0.000 0.000 0.207 74 K C 1.233 177.832 176.600 -0.001 0.000 1.033 74 K CA -0.234 56.042 56.287 -0.019 0.000 1.161 74 K CB 0.051 32.539 32.500 -0.020 0.000 0.873 74 K HN 0.607 nan 8.250 nan 0.000 0.491 75 M N 2.634 122.244 119.600 0.016 0.000 2.274 75 M HA -0.112 4.368 4.480 0.000 0.000 0.377 75 M C 0.398 176.707 176.300 0.015 0.000 1.428 75 M CA 0.517 55.835 55.300 0.030 0.000 0.907 75 M CB 0.403 33.047 32.600 0.073 0.000 1.974 75 M HN 0.242 nan 8.290 nan 0.000 0.479 76 S N 5.015 120.714 115.700 -0.003 0.000 2.584 76 S HA 0.159 4.629 4.470 0.000 0.000 0.270 76 S C 0.861 175.435 174.600 -0.044 0.000 1.346 76 S CA -0.336 57.850 58.200 -0.023 0.000 1.018 76 S CB 1.043 64.225 63.200 -0.030 0.000 0.899 76 S HN 0.928 nan 8.310 nan 0.000 0.542 77 R N 1.096 121.555 120.500 -0.069 0.000 2.081 77 R HA -0.043 4.297 4.340 0.000 0.000 0.235 77 R C 2.892 179.088 176.300 -0.173 0.000 1.131 77 R CA 1.695 57.719 56.100 -0.126 0.000 0.960 77 R CB -1.157 29.063 30.300 -0.134 0.000 0.856 77 R HN 0.946 nan 8.270 nan 0.000 0.436 78 E N 1.340 121.462 120.200 -0.131 0.000 2.153 78 E HA -0.240 4.110 4.350 0.000 0.000 0.194 78 E C 1.658 178.182 176.600 -0.127 0.000 0.988 78 E CA 1.539 57.858 56.400 -0.134 0.000 0.811 78 E CB -0.507 29.142 29.700 -0.087 0.000 0.746 78 E HN 0.606 nan 8.360 nan 0.000 0.466 79 E N -0.699 119.444 120.200 -0.095 0.000 2.112 79 E HA 0.053 4.403 4.350 0.000 0.000 0.190 79 E C 2.353 178.891 176.600 -0.104 0.000 0.979 79 E CA 0.748 57.102 56.400 -0.077 0.000 0.814 79 E CB -0.148 29.530 29.700 -0.037 0.000 0.762 79 E HN 0.483 nan 8.360 nan 0.000 0.460 80 A N 0.985 123.750 122.820 -0.093 0.000 1.873 80 A HA -0.154 4.166 4.320 0.000 0.000 0.215 80 A C 2.189 179.673 177.584 -0.167 0.000 1.186 80 A CA 1.353 53.356 52.037 -0.056 0.000 0.616 80 A CB -0.473 18.538 19.000 0.018 0.000 0.823 80 A HN 0.260 nan 8.150 nan 0.000 0.442 81 M N -0.686 118.714 119.600 -0.334 0.000 2.080 81 M HA -0.172 4.308 4.480 0.000 0.000 0.260 81 M C 2.567 178.830 176.300 -0.063 0.000 1.068 81 M CA 1.938 56.950 55.300 -0.481 0.000 1.109 81 M CB -0.353 31.819 32.600 -0.713 0.000 1.342 81 M HN 0.533 nan 8.290 nan 0.000 0.405 82 S N 0.052 115.687 115.700 -0.108 0.000 2.383 82 S HA -0.130 4.340 4.470 0.000 0.000 0.229 82 S C 1.884 176.421 174.600 -0.105 0.000 1.030 82 S CA 1.445 59.610 58.200 -0.059 0.000 1.002 82 S CB -0.163 62.993 63.200 -0.074 0.000 0.829 82 S HN 0.502 nan 8.310 nan 0.000 0.467 83 A N -0.481 122.179 122.820 -0.268 0.000 1.968 83 A HA 0.059 4.379 4.320 0.000 0.000 0.217 83 A C 1.943 179.217 177.584 -0.515 0.000 1.169 83 A CA 1.180 52.890 52.037 -0.546 0.000 0.638 83 A CB -0.979 17.348 19.000 -1.122 0.000 0.812 83 A HN 0.734 nan 8.150 nan 0.000 0.446 84 Y N 0.386 120.476 120.300 -0.350 0.000 2.181 84 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 84 Y C 1.982 177.967 175.900 0.142 0.000 1.146 84 Y CA 1.947 60.089 58.100 0.070 0.000 1.164 84 Y CB -0.138 38.597 38.460 0.458 0.000 0.982 84 Y HN 0.267 nan 8.280 nan 0.000 0.515 85 I N -1.048 119.678 120.570 0.259 0.000 2.315 85 I HA -0.290 3.880 4.170 0.000 0.000 0.248 85 I C 2.169 178.314 176.117 0.046 0.000 1.117 85 I CA 1.610 63.017 61.300 0.179 0.000 1.404 85 I CB -0.495 37.614 38.000 0.182 0.000 1.071 85 I HN 0.172 nan 8.210 nan 0.000 0.419 86 T N -0.231 114.312 114.554 -0.018 0.000 2.821 86 T HA -0.201 4.149 4.350 0.000 0.000 0.267 86 T C 1.779 176.438 174.700 -0.069 0.000 1.046 86 T CA 1.501 63.572 62.100 -0.049 0.000 1.139 86 T CB -0.124 68.696 68.868 -0.080 0.000 0.871 86 T HN 0.300 nan 8.240 nan 0.000 0.454 87 E N 0.939 121.059 120.200 -0.133 0.000 2.072 87 E HA -0.064 4.286 4.350 0.000 0.000 0.190 87 E C 2.076 178.618 176.600 -0.097 0.000 0.982 87 E CA 0.883 57.154 56.400 -0.214 0.000 0.803 87 E CB -0.336 29.067 29.700 -0.496 0.000 0.755 87 E HN 0.349 nan 8.360 nan 0.000 0.453 88 M N 0.642 120.265 119.600 0.039 0.000 2.108 88 M HA -0.173 4.307 4.480 0.000 0.000 0.261 88 M C 1.712 178.049 176.300 0.061 0.000 1.066 88 M CA 1.851 57.250 55.300 0.165 0.000 1.107 88 M CB -0.017 32.646 32.600 0.104 0.000 1.356 88 M HN -0.043 nan 8.290 nan 0.000 0.406 89 K N -0.513 119.900 120.400 0.022 0.000 2.097 89 K HA -0.143 4.177 4.320 0.000 0.000 0.205 89 K C 1.928 178.523 176.600 -0.008 0.000 1.050 89 K CA 1.487 57.775 56.287 0.002 0.000 0.938 89 K CB -0.495 32.004 32.500 -0.001 0.000 0.718 89 K HN 0.333 nan 8.250 nan 0.000 0.442 90 L N 0.844 122.060 121.223 -0.012 0.000 2.017 90 L HA -0.171 4.169 4.340 0.000 0.000 0.208 90 L C 2.014 178.877 176.870 -0.011 0.000 1.073 90 L CA 1.465 56.297 54.840 -0.015 0.000 0.745 90 L CB -0.232 41.811 42.059 -0.026 0.000 0.894 90 L HN -0.111 nan 8.230 nan 0.000 0.432 91 V N 0.024 119.945 119.914 0.013 0.000 2.358 91 V HA -0.257 3.863 4.120 0.000 0.000 0.246 91 V C 2.792 178.811 176.094 -0.125 0.000 1.047 91 V CA 1.544 63.841 62.300 -0.007 0.000 1.035 91 V CB -1.454 30.456 31.823 0.145 0.000 0.658 91 V HN 0.593 nan 8.190 nan 0.000 0.452 92 A N -0.250 122.523 122.820 -0.079 0.000 1.908 92 A HA -0.332 3.988 4.320 0.000 0.000 0.218 92 A C 2.201 179.725 177.584 -0.100 0.000 1.181 92 A CA 2.329 54.303 52.037 -0.106 0.000 0.627 92 A CB -0.603 18.361 19.000 -0.060 0.000 0.818 92 A HN 0.539 nan 8.150 nan 0.000 0.445 93 Q N -0.037 119.725 119.800 -0.064 0.000 2.124 93 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 93 Q C 1.977 177.942 176.000 -0.058 0.000 0.977 93 Q CA 2.287 58.061 55.803 -0.049 0.000 0.850 93 Q CB -0.289 28.432 28.738 -0.028 0.000 0.901 93 Q HN 0.677 nan 8.270 nan 0.000 0.429 94 K N -1.035 119.320 120.400 -0.074 0.000 1.991 94 K HA -0.114 4.206 4.320 0.000 0.000 0.212 94 K C 1.811 178.348 176.600 -0.105 0.000 1.049 94 K CA 1.644 57.893 56.287 -0.063 0.000 0.932 94 K CB -0.245 32.225 32.500 -0.049 0.000 0.717 94 K HN 0.118 nan 8.250 nan 0.000 0.441 95 V N 1.536 121.300 119.914 -0.249 0.000 2.828 95 V HA -0.239 3.881 4.120 0.000 0.000 0.260 95 V C 2.000 178.030 176.094 -0.108 0.000 1.101 95 V CA 1.498 63.652 62.300 -0.243 0.000 1.123 95 V CB -0.479 31.124 31.823 -0.367 0.000 0.704 95 V HN 0.334 nan 8.190 nan 0.000 0.493 96 I N -0.737 119.783 120.570 -0.083 0.000 2.584 96 I HA -0.021 4.149 4.170 0.000 0.000 0.255 96 I C 0.849 176.949 176.117 -0.028 0.000 1.145 96 I CA 0.573 61.844 61.300 -0.049 0.000 1.462 96 I CB -0.027 37.948 38.000 -0.042 0.000 1.102 96 I HN 0.373 nan 8.210 nan 0.000 0.433 97 D N 0.000 120.387 120.400 -0.022 0.000 6.856 97 D HA 0.000 4.640 4.640 0.000 0.000 0.175 97 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 97 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683