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 3oda_1_E DATA FIRST_RESID 6 DATA SEQUENCE DKLYRVEYAK SGRASCKKCS ESIPKDSLRM AIMVQSPMFD GKVPHWYHFS DATA SEQUENCE CFWKVGHSIR HPDVEVDGFS ELRWDDQQKV KKTAEA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.274 176.300 -0.043 0.000 2.045 6 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 6 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 7 K N 0.799 121.181 120.400 -0.031 0.000 2.230 7 K HA 0.224 4.544 4.320 0.000 0.000 0.253 7 K C 0.546 177.072 176.600 -0.123 0.000 1.008 7 K CA -0.234 56.031 56.287 -0.038 0.000 0.910 7 K CB 1.086 33.595 32.500 0.015 0.000 0.994 7 K HN -0.089 nan 8.250 nan 0.000 0.495 8 L N 1.030 122.126 121.223 -0.213 0.000 2.354 8 L HA 0.103 4.443 4.340 0.000 0.000 0.212 8 L C -0.034 176.394 176.870 -0.737 0.000 1.091 8 L CA 1.111 55.623 54.840 -0.547 0.000 0.828 8 L CB -0.116 41.453 42.059 -0.816 0.000 0.973 8 L HN 0.493 nan 8.230 nan 0.000 0.461 9 Y N -1.564 118.704 120.300 -0.054 0.000 2.633 9 Y HA 0.677 5.227 4.550 0.000 0.000 0.339 9 Y C 0.209 176.054 175.900 -0.092 0.000 1.045 9 Y CA -1.290 56.755 58.100 -0.092 0.000 1.098 9 Y CB 1.286 39.682 38.460 -0.106 0.000 1.296 9 Y HN -0.234 nan 8.280 nan 0.000 0.494 10 R N 0.522 121.045 120.500 0.038 0.000 2.668 10 R HA 0.810 5.150 4.340 0.000 0.000 0.272 10 R C -2.504 173.839 176.300 0.073 0.000 1.019 10 R CA -0.757 55.371 56.100 0.047 0.000 0.894 10 R CB 2.388 32.694 30.300 0.009 0.000 1.228 10 R HN 0.638 nan 8.270 nan 0.000 0.460 11 V N 3.236 123.219 119.914 0.116 0.000 2.925 11 V HA 0.730 4.850 4.120 0.000 0.000 0.311 11 V C -1.645 174.468 176.094 0.031 0.000 1.104 11 V CA -0.003 62.350 62.300 0.088 0.000 0.954 11 V CB 1.965 33.808 31.823 0.033 0.000 1.022 11 V HN 1.033 nan 8.190 nan 0.000 0.427 12 E N 4.116 124.267 120.200 -0.083 0.000 2.411 12 E HA 0.326 4.676 4.350 0.000 0.000 0.279 12 E C -2.162 174.218 176.600 -0.366 0.000 1.132 12 E CA -0.899 55.375 56.400 -0.210 0.000 0.876 12 E CB 0.919 30.613 29.700 -0.010 0.000 1.335 12 E HN 0.481 nan 8.360 nan 0.000 0.436 13 Y N 0.780 121.044 120.300 -0.060 0.000 2.316 13 Y HA 0.498 5.048 4.550 0.000 0.000 0.331 13 Y C 0.823 176.633 175.900 -0.150 0.000 1.083 13 Y CA -0.009 58.039 58.100 -0.088 0.000 1.206 13 Y CB 1.455 39.876 38.460 -0.064 0.000 1.195 13 Y HN 0.642 nan 8.280 nan 0.000 0.497 14 A N 4.145 126.927 122.820 -0.063 0.000 2.553 14 A HA -0.002 4.318 4.320 0.000 0.000 0.258 14 A C 1.191 178.697 177.584 -0.130 0.000 1.069 14 A CA -0.196 51.711 52.037 -0.216 0.000 0.767 14 A CB -0.018 18.864 19.000 -0.197 0.000 0.997 14 A HN 0.996 nan 8.150 nan 0.000 0.512 15 K N 1.263 121.564 120.400 -0.165 0.000 2.283 15 K HA -0.050 4.270 4.320 0.000 0.000 0.202 15 K C 0.987 177.543 176.600 -0.073 0.000 1.048 15 K CA 1.312 57.550 56.287 -0.082 0.000 0.948 15 K CB -0.088 32.376 32.500 -0.061 0.000 0.742 15 K HN 0.873 nan 8.250 nan 0.000 0.458 16 S N -2.537 113.100 115.700 -0.105 0.000 2.776 16 S HA 0.460 4.931 4.470 0.000 0.000 0.292 16 S C 0.428 174.978 174.600 -0.083 0.000 1.187 16 S CA -0.570 57.586 58.200 -0.073 0.000 0.834 16 S CB 1.567 64.733 63.200 -0.057 0.000 1.199 16 S HN 0.023 nan 8.310 nan 0.000 0.514 17 G N -0.467 108.301 108.800 -0.054 0.000 3.502 17 G HA2 0.246 4.206 3.960 0.000 0.000 0.267 17 G HA3 0.246 4.206 3.960 0.000 0.000 0.267 17 G C 0.809 175.686 174.900 -0.038 0.000 1.090 17 G CA -0.418 44.657 45.100 -0.042 0.000 0.795 17 G HN 0.613 nan 8.290 nan 0.000 0.535 18 R N -0.018 120.454 120.500 -0.048 0.000 2.223 18 R HA 0.280 4.620 4.340 0.000 0.000 0.198 18 R C 1.385 177.667 176.300 -0.032 0.000 0.984 18 R CA 0.285 56.367 56.100 -0.030 0.000 1.018 18 R CB 0.283 30.572 30.300 -0.019 0.000 0.945 18 R HN 0.277 nan 8.270 nan 0.000 0.479 19 A N 1.239 124.019 122.820 -0.066 0.000 2.462 19 A HA 0.235 4.555 4.320 0.000 0.000 0.243 19 A C -0.137 177.418 177.584 -0.048 0.000 1.076 19 A CA 0.113 52.124 52.037 -0.043 0.000 0.773 19 A CB 0.529 19.455 19.000 -0.122 0.000 1.010 19 A HN 0.094 nan 8.150 nan 0.000 0.493 20 S N 0.515 116.199 115.700 -0.027 0.000 2.489 20 S HA 0.314 4.784 4.470 0.000 0.000 0.291 20 S C 0.055 174.588 174.600 -0.111 0.000 1.151 20 S CA -0.473 57.692 58.200 -0.059 0.000 1.082 20 S CB 1.112 64.286 63.200 -0.043 0.000 1.019 20 S HN 0.913 nan 8.310 nan 0.000 0.492 21 C N 4.958 124.155 119.300 -0.171 0.000 2.651 21 C HA 0.153 4.613 4.460 0.000 0.000 0.410 21 C C 1.806 176.646 174.990 -0.250 0.000 1.372 21 C CA -0.318 58.559 59.018 -0.235 0.000 1.707 21 C CB -0.786 26.849 27.740 -0.174 0.000 2.501 21 C HN 0.842 nan 8.230 nan 0.000 0.598 22 K N 3.920 124.011 120.400 -0.515 0.000 2.103 22 K HA -0.164 4.156 4.320 0.000 0.000 0.207 22 K C 1.983 178.445 176.600 -0.229 0.000 1.048 22 K CA 1.580 57.582 56.287 -0.475 0.000 0.930 22 K CB -0.244 31.820 32.500 -0.726 0.000 0.716 22 K HN 0.817 nan 8.250 nan 0.000 0.444 23 K N 0.611 120.929 120.400 -0.136 0.000 2.005 23 K HA -0.105 4.215 4.320 0.000 0.000 0.206 23 K C 2.204 178.857 176.600 0.089 0.000 1.044 23 K CA 1.715 58.070 56.287 0.114 0.000 0.942 23 K CB -0.028 32.658 32.500 0.309 0.000 0.727 23 K HN 0.323 nan 8.250 nan 0.000 0.439 24 C N -0.733 118.640 119.300 0.121 0.000 2.926 24 C HA 0.448 4.908 4.460 0.000 0.000 0.272 24 C C 1.023 176.069 174.990 0.092 0.000 1.249 24 C CA 0.015 59.105 59.018 0.120 0.000 1.691 24 C CB 0.059 27.901 27.740 0.170 0.000 1.983 24 C HN 0.544 nan 8.230 nan 0.000 0.615 25 S N 0.466 116.202 115.700 0.060 0.000 2.929 25 S HA -0.188 4.282 4.470 0.000 0.000 0.271 25 S C -0.061 174.575 174.600 0.060 0.000 1.295 25 S CA 1.527 59.745 58.200 0.031 0.000 1.277 25 S CB -1.530 61.682 63.200 0.019 0.000 1.557 25 S HN 0.929 nan 8.310 nan 0.000 0.666 26 E N 1.295 121.578 120.200 0.138 0.000 2.345 26 E HA 0.475 4.825 4.350 0.000 0.000 0.259 26 E C 0.228 176.912 176.600 0.139 0.000 1.117 26 E CA -0.336 56.158 56.400 0.157 0.000 0.913 26 E CB 0.485 30.307 29.700 0.203 0.000 1.057 26 E HN 0.194 nan 8.360 nan 0.000 0.432 27 S N 0.705 116.470 115.700 0.108 0.000 2.572 27 S HA 0.130 4.600 4.470 0.000 0.000 0.279 27 S C 0.215 174.889 174.600 0.122 0.000 1.341 27 S CA -0.251 57.987 58.200 0.064 0.000 1.043 27 S CB 0.163 63.391 63.200 0.047 0.000 0.887 27 S HN 0.270 nan 8.310 nan 0.000 0.516 28 I N 4.193 124.754 120.570 -0.015 0.000 2.307 28 I HA 0.272 4.442 4.170 0.000 0.000 0.289 28 I C -2.312 173.808 176.117 0.006 0.000 1.021 28 I CA -2.401 58.890 61.300 -0.015 0.000 1.224 28 I CB 1.018 38.901 38.000 -0.195 0.000 1.376 28 I HN 0.302 nan 8.210 nan 0.000 0.470 29 P HA -0.044 nan 4.420 nan 0.000 0.267 29 P C -0.343 176.957 177.300 0.000 0.000 1.200 29 P CA -0.257 62.864 63.100 0.034 0.000 0.772 29 P CB 0.496 32.230 31.700 0.057 0.000 0.855 30 K N 2.780 123.171 120.400 -0.014 0.000 2.524 30 K HA -0.117 4.203 4.320 0.000 0.000 0.279 30 K C 0.321 176.918 176.600 -0.005 0.000 0.993 30 K CA 0.671 56.943 56.287 -0.025 0.000 1.030 30 K CB -0.160 32.325 32.500 -0.024 0.000 0.891 30 K HN 0.521 nan 8.250 nan 0.000 0.488 31 D N 0.275 120.679 120.400 0.005 0.000 2.653 31 D HA -0.189 4.451 4.640 0.000 0.000 0.184 31 D C -0.245 176.133 176.300 0.131 0.000 0.993 31 D CA 1.679 55.705 54.000 0.044 0.000 1.027 31 D CB -1.311 39.472 40.800 -0.028 0.000 1.089 31 D HN 0.681 nan 8.370 nan 0.000 0.447 32 S N 0.346 116.101 115.700 0.091 0.000 2.579 32 S HA 0.339 4.809 4.470 0.000 0.000 0.275 32 S C 0.219 174.895 174.600 0.127 0.000 1.345 32 S CA -0.832 57.440 58.200 0.120 0.000 1.031 32 S CB 1.936 65.198 63.200 0.104 0.000 0.892 32 S HN 0.262 nan 8.310 nan 0.000 0.529 33 L N 2.763 124.052 121.223 0.111 0.000 2.369 33 L HA 0.381 4.721 4.340 0.000 0.000 0.279 33 L C 0.361 177.290 176.870 0.099 0.000 1.108 33 L CA 0.250 55.086 54.840 -0.007 0.000 0.852 33 L CB -0.162 41.826 42.059 -0.118 0.000 1.169 33 L HN 0.899 nan 8.230 nan 0.000 0.452 34 R N 4.970 125.497 120.500 0.045 0.000 2.744 34 R HA 0.794 5.134 4.340 0.000 0.000 0.279 34 R C -1.473 174.971 176.300 0.240 0.000 0.977 34 R CA -0.911 55.278 56.100 0.148 0.000 0.906 34 R CB 1.647 31.927 30.300 -0.032 0.000 1.197 34 R HN 0.531 nan 8.270 nan 0.000 0.463 35 M N 1.729 121.478 119.600 0.248 0.000 2.535 35 M HA 0.647 5.127 4.480 0.000 0.000 0.314 35 M C -0.870 175.521 176.300 0.152 0.000 1.153 35 M CA -0.986 54.293 55.300 -0.034 0.000 0.924 35 M CB 2.529 34.540 32.600 -0.983 0.000 1.710 35 M HN 0.894 nan 8.290 nan 0.000 0.451 36 A N 2.811 125.586 122.820 -0.075 0.000 2.374 36 A HA 0.860 5.180 4.320 0.000 0.000 0.317 36 A C -0.911 176.675 177.584 0.003 0.000 1.094 36 A CA -0.717 51.196 52.037 -0.207 0.000 0.765 36 A CB 1.087 19.403 19.000 -1.140 0.000 1.268 36 A HN 0.871 nan 8.150 nan 0.000 0.438 37 I N 2.798 123.435 120.570 0.112 0.000 2.331 37 I HA 0.216 4.386 4.170 0.000 0.000 0.292 37 I C -0.284 175.722 176.117 -0.186 0.000 0.998 37 I CA -0.303 61.005 61.300 0.013 0.000 1.267 37 I CB 1.303 39.365 38.000 0.103 0.000 1.386 37 I HN 0.496 nan 8.210 nan 0.000 0.476 38 M N 7.604 127.049 119.600 -0.258 0.000 2.108 38 M HA 0.372 4.852 4.480 0.000 0.000 0.354 38 M C -0.281 175.862 176.300 -0.261 0.000 1.229 38 M CA -0.475 54.673 55.300 -0.252 0.000 1.081 38 M CB 0.841 33.317 32.600 -0.207 0.000 1.606 38 M HN 0.413 nan 8.290 nan 0.000 0.467 39 V N 1.758 121.503 119.914 -0.281 0.000 3.102 39 V HA 0.682 4.802 4.120 0.000 0.000 0.312 39 V C -0.607 175.346 176.094 -0.235 0.000 1.135 39 V CA -1.050 61.076 62.300 -0.289 0.000 1.022 39 V CB 1.946 33.507 31.823 -0.437 0.000 1.056 39 V HN 0.800 nan 8.190 nan 0.000 0.436 40 Q N 1.572 121.245 119.800 -0.211 0.000 2.417 40 Q HA 0.515 4.855 4.340 0.000 0.000 0.241 40 Q C -0.008 175.840 176.000 -0.253 0.000 1.008 40 Q CA 0.647 56.323 55.803 -0.212 0.000 0.901 40 Q CB 1.379 30.016 28.738 -0.168 0.000 1.259 40 Q HN 1.164 nan 8.270 nan 0.000 0.489 41 S N 2.140 117.619 115.700 -0.368 0.000 2.525 41 S HA 0.522 4.992 4.470 0.000 0.000 0.290 41 S C -1.955 172.460 174.600 -0.309 0.000 1.152 41 S CA -1.678 56.259 58.200 -0.439 0.000 1.072 41 S CB 0.712 63.292 63.200 -1.033 0.000 1.027 41 S HN 0.691 nan 8.310 nan 0.000 0.500 42 P HA 0.021 nan 4.420 nan 0.000 0.224 42 P C 1.387 178.644 177.300 -0.072 0.000 1.157 42 P CA 0.762 63.802 63.100 -0.100 0.000 0.799 42 P CB 0.118 31.791 31.700 -0.045 0.000 0.809 43 M N -0.728 118.834 119.600 -0.063 0.000 2.111 43 M HA 0.074 4.554 4.480 0.000 0.000 0.257 43 M C 1.463 177.828 176.300 0.109 0.000 1.096 43 M CA 1.551 56.902 55.300 0.085 0.000 1.117 43 M CB -1.609 31.175 32.600 0.306 0.000 1.265 43 M HN -0.082 nan 8.290 nan 0.000 0.427 44 F N -0.128 119.825 119.950 0.004 0.000 2.590 44 F HA 0.617 5.144 4.527 0.000 0.000 0.379 44 F C -0.338 175.460 175.800 -0.003 0.000 1.154 44 F CA -1.738 56.263 58.000 0.001 0.000 1.136 44 F CB -0.310 38.693 39.000 0.004 0.000 1.601 44 F HN -0.002 nan 8.300 nan 0.000 0.504 45 D N -0.216 120.283 120.400 0.165 0.000 2.477 45 D HA 0.573 5.213 4.640 0.000 0.000 0.239 45 D C -0.330 176.032 176.300 0.103 0.000 1.102 45 D CA 0.148 54.156 54.000 0.013 0.000 0.901 45 D CB 0.572 41.404 40.800 0.053 0.000 1.026 45 D HN 1.059 nan 8.370 nan 0.000 0.515 46 G N 1.814 110.530 108.800 -0.140 0.000 2.338 46 G HA2 0.206 4.166 3.960 0.000 0.000 0.295 46 G HA3 0.206 4.166 3.960 0.000 0.000 0.295 46 G C -1.053 173.766 174.900 -0.135 0.000 1.461 46 G CA -0.987 44.140 45.100 0.045 0.000 0.817 46 G HN 0.249 nan 8.290 nan 0.000 0.556 47 K N -0.965 119.425 120.400 -0.016 0.000 2.138 47 K HA 0.716 5.036 4.320 0.000 0.000 0.251 47 K C -0.673 175.930 176.600 0.004 0.000 1.015 47 K CA -0.551 55.697 56.287 -0.066 0.000 0.917 47 K CB 1.778 34.243 32.500 -0.058 0.000 1.021 47 K HN 0.297 nan 8.250 nan 0.000 0.485 48 V N 2.451 122.333 119.914 -0.053 0.000 2.852 48 V HA 0.221 4.341 4.120 0.000 0.000 0.300 48 V C -2.614 173.427 176.094 -0.088 0.000 1.205 48 V CA -1.729 60.578 62.300 0.012 0.000 0.940 48 V CB 2.281 34.132 31.823 0.047 0.000 1.047 48 V HN 0.662 nan 8.190 nan 0.000 0.429 49 P HA 0.356 nan 4.420 nan 0.000 0.279 49 P C -0.939 176.199 177.300 -0.270 0.000 1.239 49 P CA -0.106 62.728 63.100 -0.443 0.000 0.789 49 P CB 0.357 31.463 31.700 -0.989 0.000 0.933 50 H N 1.633 120.458 119.070 -0.409 0.000 2.623 50 H HA 0.178 4.734 4.556 0.000 0.000 0.299 50 H C -0.527 174.658 175.328 -0.238 0.000 1.052 50 H CA -0.503 55.396 56.048 -0.248 0.000 1.231 50 H CB 0.501 30.229 29.762 -0.057 0.000 1.389 50 H HN 0.451 nan 8.280 nan 0.000 0.469 51 W N 3.281 124.586 121.300 0.010 0.000 2.316 51 W HA 0.286 4.946 4.660 0.000 0.000 0.321 51 W C -0.529 175.881 176.519 -0.181 0.000 1.203 51 W CA -0.423 56.928 57.345 0.011 0.000 1.214 51 W CB 0.684 30.118 29.460 -0.043 0.000 1.169 51 W HN 0.501 nan 8.180 nan 0.000 0.561 52 Y N -0.096 120.396 120.300 0.320 0.000 2.545 52 Y HA 0.266 4.816 4.550 0.000 0.000 0.348 52 Y C 0.174 176.160 175.900 0.144 0.000 1.002 52 Y CA -1.504 56.711 58.100 0.191 0.000 1.039 52 Y CB 1.274 39.899 38.460 0.274 0.000 1.271 52 Y HN 0.324 nan 8.280 nan 0.000 0.467 53 H N 1.233 120.511 119.070 0.346 0.000 2.998 53 H HA -0.090 4.466 4.556 0.000 0.000 0.353 53 H C 0.622 176.168 175.328 0.363 0.000 1.099 53 H CA 0.611 56.838 56.048 0.298 0.000 1.393 53 H CB 0.546 30.450 29.762 0.237 0.000 1.343 53 H HN 0.749 nan 8.280 nan 0.000 0.609 54 F N 1.807 121.959 119.950 0.336 0.000 2.065 54 F HA -0.330 4.197 4.527 0.000 0.000 0.298 54 F C 2.461 178.522 175.800 0.434 0.000 1.112 54 F CA 2.050 60.237 58.000 0.312 0.000 1.212 54 F CB -0.539 38.613 39.000 0.254 0.000 0.975 54 F HN 0.634 nan 8.300 nan 0.000 0.476 55 S N -0.600 115.378 115.700 0.464 0.000 2.356 55 S HA -0.262 4.208 4.470 0.000 0.000 0.223 55 S C 2.256 177.013 174.600 0.261 0.000 1.032 55 S CA 1.336 59.735 58.200 0.332 0.000 1.005 55 S CB -1.653 61.720 63.200 0.289 0.000 0.867 55 S HN 0.525 nan 8.310 nan 0.000 0.449 56 C N 1.079 120.565 119.300 0.309 0.000 2.401 56 C HA -0.047 4.413 4.460 0.000 0.000 0.276 56 C C 2.359 177.462 174.990 0.188 0.000 1.233 56 C CA 1.024 60.224 59.018 0.303 0.000 1.753 56 C CB -1.869 26.146 27.740 0.458 0.000 2.029 56 C HN 0.682 nan 8.230 nan 0.000 0.478 57 F N -0.024 119.889 119.950 -0.061 0.000 2.126 57 F HA -0.168 4.359 4.527 0.000 0.000 0.299 57 F C 1.976 177.458 175.800 -0.530 0.000 1.096 57 F CA 1.793 59.484 58.000 -0.516 0.000 1.255 57 F CB -0.369 38.200 39.000 -0.718 0.000 0.997 57 F HN 0.324 nan 8.300 nan 0.000 0.479 58 W N 0.851 122.107 121.300 -0.074 0.000 2.476 58 W HA 0.030 4.690 4.660 0.000 0.000 0.281 58 W C 2.277 178.722 176.519 -0.123 0.000 1.230 58 W CA 0.591 57.869 57.345 -0.111 0.000 1.287 58 W CB -0.309 29.083 29.460 -0.113 0.000 1.108 58 W HN -0.177 nan 8.180 nan 0.000 0.567 59 K N 0.374 120.825 120.400 0.084 0.000 2.103 59 K HA -0.173 4.147 4.320 0.000 0.000 0.207 59 K C 1.726 178.282 176.600 -0.072 0.000 1.048 59 K CA 1.815 58.120 56.287 0.030 0.000 0.930 59 K CB -0.731 31.803 32.500 0.057 0.000 0.716 59 K HN 0.218 nan 8.250 nan 0.000 0.444 60 V N -1.206 118.591 119.914 -0.194 0.000 3.592 60 V HA 0.206 4.326 4.120 0.000 0.000 0.272 60 V C 0.495 176.287 176.094 -0.504 0.000 1.228 60 V CA 0.312 62.428 62.300 -0.307 0.000 1.173 60 V CB -1.238 30.376 31.823 -0.349 0.000 0.873 60 V HN 0.367 nan 8.190 nan 0.000 0.476 61 G N 1.030 109.595 108.800 -0.392 0.000 2.815 61 G HA2 -0.175 3.785 3.960 0.000 0.000 0.234 61 G HA3 -0.175 3.785 3.960 0.000 0.000 0.234 61 G C -0.399 174.187 174.900 -0.522 0.000 0.971 61 G CA 0.208 45.124 45.100 -0.307 0.000 1.124 61 G HN 0.854 nan 8.290 nan 0.000 0.435 62 H N 0.281 119.264 119.070 -0.144 0.000 2.731 62 H HA 0.676 5.232 4.556 0.000 0.000 0.368 62 H C -0.490 174.857 175.328 0.031 0.000 1.168 62 H CA -0.552 55.413 56.048 -0.138 0.000 1.181 62 H CB 2.425 31.954 29.762 -0.389 0.000 1.743 62 H HN 0.287 nan 8.280 nan 0.000 0.547 63 S N 2.422 118.201 115.700 0.131 0.000 2.269 63 S HA 0.296 4.766 4.470 0.000 0.000 0.194 63 S C -0.091 174.559 174.600 0.083 0.000 1.547 63 S CA -0.644 57.615 58.200 0.098 0.000 1.186 63 S CB -0.648 62.579 63.200 0.045 0.000 1.069 63 S HN 0.328 nan 8.310 nan 0.000 0.473 64 I N 3.535 124.168 120.570 0.106 0.000 2.310 64 I HA 0.378 4.548 4.170 0.000 0.000 0.287 64 I C 1.276 177.425 176.117 0.053 0.000 1.073 64 I CA -0.458 60.871 61.300 0.049 0.000 1.216 64 I CB 0.789 38.784 38.000 -0.008 0.000 1.415 64 I HN 0.383 nan 8.210 nan 0.000 0.480 65 R N 2.167 122.673 120.500 0.010 0.000 2.062 65 R HA -0.043 4.297 4.340 0.000 0.000 0.231 65 R C 0.206 176.630 176.300 0.208 0.000 1.136 65 R CA 1.181 57.296 56.100 0.024 0.000 0.948 65 R CB 0.096 30.310 30.300 -0.144 0.000 0.845 65 R HN 0.575 nan 8.270 nan 0.000 0.430 66 H N -0.121 118.925 119.070 -0.041 0.000 2.556 66 H HA 0.208 4.764 4.556 0.000 0.000 0.240 66 H C -1.950 173.286 175.328 -0.153 0.000 1.543 66 H CA -2.953 53.044 56.048 -0.086 0.000 1.287 66 H CB 0.686 30.412 29.762 -0.060 0.000 1.529 66 H HN 0.098 nan 8.280 nan 0.000 0.553 67 P HA -0.221 nan 4.420 nan 0.000 0.213 67 P C 1.190 178.177 177.300 -0.522 0.000 1.176 67 P CA 1.816 64.754 63.100 -0.270 0.000 0.919 67 P CB 0.292 31.780 31.700 -0.353 0.000 0.791 68 D N -1.082 118.738 120.400 -0.967 0.000 2.244 68 D HA -0.193 4.447 4.640 0.000 0.000 0.197 68 D C 1.704 177.838 176.300 -0.276 0.000 1.006 68 D CA 1.270 54.707 54.000 -0.937 0.000 0.888 68 D CB -1.072 39.402 40.800 -0.544 0.000 0.912 68 D HN 0.147 nan 8.370 nan 0.000 0.452 69 V N -0.690 119.139 119.914 -0.141 0.000 3.085 69 V HA 0.021 4.141 4.120 0.000 0.000 0.245 69 V C 1.698 177.814 176.094 0.035 0.000 1.114 69 V CA 0.768 63.064 62.300 -0.007 0.000 1.108 69 V CB 0.133 31.983 31.823 0.044 0.000 0.798 69 V HN 0.122 nan 8.190 nan 0.000 0.471 70 E N 0.097 120.323 120.200 0.042 0.000 2.170 70 E HA 0.067 4.417 4.350 0.000 0.000 0.191 70 E C 0.439 177.139 176.600 0.167 0.000 0.981 70 E CA 0.504 56.972 56.400 0.115 0.000 0.830 70 E CB 0.414 30.200 29.700 0.143 0.000 0.775 70 E HN 0.455 nan 8.360 nan 0.000 0.470 71 V N 3.117 123.098 119.914 0.112 0.000 2.334 71 V HA 0.059 4.179 4.120 0.000 0.000 0.267 71 V C -0.237 175.950 176.094 0.155 0.000 1.040 71 V CA -0.759 61.632 62.300 0.152 0.000 0.866 71 V CB 0.843 32.743 31.823 0.128 0.000 1.019 71 V HN 0.054 nan 8.190 nan 0.000 0.468 72 D N 4.173 124.649 120.400 0.127 0.000 2.488 72 D HA 0.333 4.973 4.640 0.000 0.000 0.238 72 D C 1.258 177.637 176.300 0.131 0.000 1.138 72 D CA 1.833 55.900 54.000 0.113 0.000 0.873 72 D CB 0.990 41.835 40.800 0.076 0.000 1.183 72 D HN 0.913 nan 8.370 nan 0.000 0.458 73 G N 3.115 111.995 108.800 0.133 0.000 2.176 73 G HA2 -0.367 3.593 3.960 0.000 0.000 0.253 73 G HA3 -0.367 3.593 3.960 0.000 0.000 0.253 73 G C 0.840 175.804 174.900 0.107 0.000 0.979 73 G CA 0.346 45.511 45.100 0.109 0.000 0.641 73 G HN 0.548 nan 8.290 nan 0.000 0.530 74 F N 2.811 122.774 119.950 0.022 0.000 2.134 74 F HA -0.098 4.429 4.527 0.000 0.000 0.299 74 F C 2.695 178.504 175.800 0.015 0.000 1.097 74 F CA 2.697 60.702 58.000 0.010 0.000 1.264 74 F CB -0.223 38.788 39.000 0.020 0.000 1.001 74 F HN 0.329 nan 8.300 nan 0.000 0.479 75 S N -0.255 115.542 115.700 0.162 0.000 2.382 75 S HA -0.217 4.253 4.470 0.000 0.000 0.228 75 S C 1.426 176.018 174.600 -0.012 0.000 1.027 75 S CA 1.385 59.632 58.200 0.079 0.000 0.991 75 S CB -0.669 62.619 63.200 0.147 0.000 0.823 75 S HN 0.429 nan 8.310 nan 0.000 0.469 76 E N 1.125 121.330 120.200 0.008 0.000 2.512 76 E HA 0.274 4.624 4.350 0.000 0.000 0.195 76 E C 0.065 176.684 176.600 0.032 0.000 1.083 76 E CA -0.016 56.403 56.400 0.031 0.000 0.873 76 E CB -0.353 29.382 29.700 0.058 0.000 0.897 76 E HN 0.561 nan 8.360 nan 0.000 0.514 77 L N 0.768 121.941 121.223 -0.084 0.000 2.421 77 L HA 0.331 4.671 4.340 0.000 0.000 0.263 77 L C 0.765 177.653 176.870 0.031 0.000 1.122 77 L CA -0.772 54.035 54.840 -0.056 0.000 0.804 77 L CB 0.842 42.709 42.059 -0.321 0.000 1.150 77 L HN -0.052 nan 8.230 nan 0.000 0.457 78 R N 0.248 120.855 120.500 0.179 0.000 2.698 78 R HA -0.147 4.193 4.340 0.000 0.000 0.266 78 R C 0.600 176.948 176.300 0.080 0.000 1.026 78 R CA 0.292 56.470 56.100 0.129 0.000 1.102 78 R CB 0.466 30.843 30.300 0.128 0.000 0.978 78 R HN 0.642 nan 8.270 nan 0.000 0.436 79 W N 4.057 125.331 121.300 -0.045 0.000 2.317 79 W HA -0.269 4.391 4.660 0.000 0.000 0.318 79 W C 1.724 178.211 176.519 -0.054 0.000 1.227 79 W CA 2.158 59.469 57.345 -0.057 0.000 1.269 79 W CB -0.110 29.333 29.460 -0.029 0.000 1.155 79 W HN 0.757 nan 8.180 nan 0.000 0.484 80 D N -0.801 119.722 120.400 0.205 0.000 2.263 80 D HA -0.218 4.422 4.640 0.000 0.000 0.208 80 D C 1.269 177.446 176.300 -0.204 0.000 0.971 80 D CA 1.599 55.582 54.000 -0.029 0.000 0.867 80 D CB -0.874 40.045 40.800 0.198 0.000 0.929 80 D HN 0.217 nan 8.370 nan 0.000 0.492 81 D N 0.765 121.067 120.400 -0.164 0.000 2.183 81 D HA -0.072 4.568 4.640 0.000 0.000 0.205 81 D C 2.180 178.302 176.300 -0.297 0.000 0.962 81 D CA 0.515 54.393 54.000 -0.203 0.000 0.849 81 D CB -0.177 40.553 40.800 -0.116 0.000 0.978 81 D HN 0.362 nan 8.370 nan 0.000 0.488 82 Q N 0.158 119.694 119.800 -0.441 0.000 2.234 82 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 82 Q C 1.935 177.775 176.000 -0.267 0.000 0.980 82 Q CA 0.964 56.407 55.803 -0.601 0.000 0.869 82 Q CB 0.118 28.385 28.738 -0.786 0.000 0.912 82 Q HN 0.253 nan 8.270 nan 0.000 0.436 83 Q N 0.481 120.007 119.800 -0.457 0.000 2.089 83 Q HA -0.057 4.283 4.340 0.000 0.000 0.195 83 Q C 1.775 177.666 176.000 -0.181 0.000 0.963 83 Q CA 0.936 56.511 55.803 -0.379 0.000 0.834 83 Q CB -0.236 28.127 28.738 -0.624 0.000 0.906 83 Q HN 0.255 nan 8.270 nan 0.000 0.452 84 K N 0.489 120.780 120.400 -0.182 0.000 2.113 84 K HA -0.136 4.184 4.320 0.000 0.000 0.208 84 K C 1.989 178.598 176.600 0.015 0.000 1.047 84 K CA 1.186 57.404 56.287 -0.116 0.000 0.928 84 K CB 0.118 32.486 32.500 -0.220 0.000 0.716 84 K HN -0.011 nan 8.250 nan 0.000 0.446 85 V N 1.173 121.136 119.914 0.083 0.000 2.270 85 V HA -0.236 3.884 4.120 0.000 0.000 0.245 85 V C 2.185 178.351 176.094 0.120 0.000 1.043 85 V CA 1.783 64.254 62.300 0.284 0.000 1.014 85 V CB -0.363 31.721 31.823 0.435 0.000 0.645 85 V HN 0.340 nan 8.190 nan 0.000 0.447 86 K N -0.060 120.403 120.400 0.105 0.000 1.991 86 K HA -0.259 4.062 4.320 0.000 0.000 0.212 86 K C 2.283 178.836 176.600 -0.077 0.000 1.049 86 K CA 1.835 58.122 56.287 -0.000 0.000 0.932 86 K CB -0.278 32.223 32.500 0.001 0.000 0.717 86 K HN 0.187 nan 8.250 nan 0.000 0.441 87 K N 0.149 120.501 120.400 -0.079 0.000 2.113 87 K HA -0.122 4.198 4.320 0.000 0.000 0.208 87 K C 2.051 178.551 176.600 -0.167 0.000 1.047 87 K CA 1.848 58.077 56.287 -0.098 0.000 0.928 87 K CB -0.435 32.020 32.500 -0.075 0.000 0.716 87 K HN 0.167 nan 8.250 nan 0.000 0.446 88 T N -0.108 114.296 114.554 -0.249 0.000 2.851 88 T HA 0.003 4.353 4.350 0.000 0.000 0.262 88 T C 1.854 176.074 174.700 -0.800 0.000 1.043 88 T CA 1.044 62.831 62.100 -0.520 0.000 1.140 88 T CB -0.278 68.177 68.868 -0.687 0.000 0.872 88 T HN 0.292 nan 8.240 nan 0.000 0.446 89 A N 1.899 124.270 122.820 -0.749 0.000 1.865 89 A HA -0.143 4.177 4.320 0.000 0.000 0.217 89 A C 2.229 179.682 177.584 -0.219 0.000 1.191 89 A CA 1.623 53.355 52.037 -0.508 0.000 0.623 89 A CB -0.614 18.320 19.000 -0.111 0.000 0.826 89 A HN 0.330 nan 8.150 nan 0.000 0.444 90 E N 0.441 120.547 120.200 -0.156 0.000 2.160 90 E HA 0.067 4.417 4.350 0.000 0.000 0.195 90 E C 1.380 177.926 176.600 -0.089 0.000 0.991 90 E CA 0.713 57.062 56.400 -0.085 0.000 0.810 90 E CB -0.810 28.852 29.700 -0.063 0.000 0.742 90 E HN 0.646 nan 8.360 nan 0.000 0.466 91 A N 0.000 122.739 122.820 -0.136 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 91 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486