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 1mwq_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXYYVIFAQ DIPNTLEKRL AVREQHLARL KQLQAENRLL TAGPNPAIDD DATA SEQUENCE ENPSEAGFTG STVIAQFENL QAAKDWAAQD PYVEAGVYAD VIVKPFKKVF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.528 174.600 -0.119 0.000 1.055 -1 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 -1 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 3 Y N 0.084 120.650 120.300 0.443 0.000 2.524 3 Y HA 0.702 5.269 4.550 0.028 0.000 0.347 3 Y C -0.770 175.274 175.900 0.241 0.000 1.005 3 Y CA -1.316 56.988 58.100 0.340 0.000 1.025 3 Y CB 1.937 40.580 38.460 0.305 0.000 1.275 3 Y HN 0.307 nan 8.280 nan 0.000 0.460 4 V N 4.580 124.644 119.914 0.249 0.000 2.427 4 V HA 0.421 4.556 4.120 0.025 0.000 0.286 4 V C -0.253 175.945 176.094 0.175 0.000 1.034 4 V CA -0.647 61.707 62.300 0.091 0.000 0.893 4 V CB 1.272 33.044 31.823 -0.084 0.000 0.982 4 V HN 0.556 nan 8.190 nan 0.000 0.452 5 I N 5.270 125.953 120.570 0.190 0.000 2.382 5 I HA 0.400 4.585 4.170 0.025 0.000 0.286 5 I C -0.830 175.437 176.117 0.250 0.000 1.002 5 I CA -0.115 61.314 61.300 0.214 0.000 1.135 5 I CB 1.312 39.474 38.000 0.270 0.000 1.288 5 I HN 0.541 nan 8.210 nan 0.000 0.448 6 F N 6.564 126.520 119.950 0.009 0.000 2.359 6 F HA 0.673 5.216 4.527 0.027 0.000 0.369 6 F C 0.334 176.076 175.800 -0.095 0.000 1.084 6 F CA -0.720 57.263 58.000 -0.028 0.000 1.096 6 F CB 0.702 39.693 39.000 -0.016 0.000 1.335 6 F HN 0.515 nan 8.300 nan 0.000 0.457 7 A N 5.138 127.812 122.820 -0.244 0.000 2.310 7 A HA 0.608 4.944 4.320 0.025 0.000 0.299 7 A C -0.796 176.465 177.584 -0.538 0.000 1.147 7 A CA -0.575 51.133 52.037 -0.547 0.000 0.818 7 A CB 0.811 19.122 19.000 -1.149 0.000 1.096 7 A HN 0.624 nan 8.150 nan 0.000 0.495 8 Q N 1.624 121.164 119.800 -0.433 0.000 2.333 8 Q HA 0.371 4.726 4.340 0.025 0.000 0.267 8 Q C -1.403 174.510 176.000 -0.145 0.000 1.012 8 Q CA -0.607 55.020 55.803 -0.293 0.000 0.824 8 Q CB 1.847 30.440 28.738 -0.241 0.000 1.290 8 Q HN 0.684 nan 8.270 nan 0.000 0.449 9 D N 1.404 121.763 120.400 -0.068 0.000 2.304 9 D HA 0.317 4.972 4.640 0.025 0.000 0.247 9 D C 0.330 176.626 176.300 -0.007 0.000 1.089 9 D CA -0.320 53.690 54.000 0.016 0.000 0.910 9 D CB 1.112 41.920 40.800 0.014 0.000 1.199 9 D HN 0.363 nan 8.370 nan 0.000 0.426 10 I N 2.880 123.453 120.570 0.005 0.000 2.618 10 I HA 0.062 4.247 4.170 0.025 0.000 0.284 10 I C -1.863 174.244 176.117 -0.016 0.000 1.146 10 I CA -1.422 59.873 61.300 -0.009 0.000 1.425 10 I CB 0.313 38.309 38.000 -0.008 0.000 1.383 10 I HN 0.087 nan 8.210 nan 0.000 0.562 11 P HA 0.030 nan 4.420 nan 0.000 0.268 11 P C -0.565 176.724 177.300 -0.018 0.000 1.208 11 P CA 0.102 63.191 63.100 -0.017 0.000 0.777 11 P CB 0.200 31.890 31.700 -0.017 0.000 0.875 12 N N -1.253 117.437 118.700 -0.017 0.000 2.758 12 N HA -0.142 4.613 4.740 0.025 0.000 0.248 12 N C -0.286 175.212 175.510 -0.019 0.000 1.076 12 N CA 0.942 53.982 53.050 -0.017 0.000 0.696 12 N CB -1.981 36.496 38.487 -0.016 0.000 0.979 12 N HN 0.574 nan 8.380 nan 0.000 0.550 13 T N -3.529 111.011 114.554 -0.024 0.000 3.252 13 T HA 0.256 4.622 4.350 0.025 0.000 0.286 13 T C 1.117 175.792 174.700 -0.042 0.000 1.013 13 T CA -0.519 61.556 62.100 -0.041 0.000 0.914 13 T CB 0.436 69.264 68.868 -0.067 0.000 1.131 13 T HN 0.150 nan 8.240 nan 0.000 0.529 14 L N 2.062 123.283 121.223 -0.003 0.000 2.013 14 L HA -0.005 4.350 4.340 0.025 0.000 0.212 14 L C 2.435 179.312 176.870 0.011 0.000 1.073 14 L CA 2.116 56.975 54.840 0.033 0.000 0.753 14 L CB -0.624 41.467 42.059 0.052 0.000 0.890 14 L HN 0.491 nan 8.230 nan 0.000 0.432 15 E N -0.679 119.522 120.200 0.001 0.000 2.077 15 E HA -0.265 4.101 4.350 0.025 0.000 0.193 15 E C 2.118 178.713 176.600 -0.008 0.000 0.989 15 E CA 1.363 57.764 56.400 0.002 0.000 0.800 15 E CB -0.011 29.689 29.700 0.001 0.000 0.746 15 E HN 0.552 nan 8.360 nan 0.000 0.452 16 K N 0.222 120.605 120.400 -0.029 0.000 2.057 16 K HA -0.171 4.164 4.320 0.025 0.000 0.207 16 K C 2.404 178.974 176.600 -0.050 0.000 1.049 16 K CA 1.294 57.559 56.287 -0.036 0.000 0.931 16 K CB -0.219 32.248 32.500 -0.055 0.000 0.714 16 K HN 0.038 nan 8.250 nan 0.000 0.440 17 R N 1.382 121.797 120.500 -0.141 0.000 2.091 17 R HA -0.128 4.227 4.340 0.025 0.000 0.238 17 R C 2.130 178.415 176.300 -0.025 0.000 1.136 17 R CA 1.255 57.192 56.100 -0.273 0.000 0.959 17 R CB -0.213 29.862 30.300 -0.374 0.000 0.856 17 R HN 0.140 nan 8.270 nan 0.000 0.437 18 L N -0.034 121.189 121.223 0.001 0.000 2.109 18 L HA -0.037 4.319 4.340 0.025 0.000 0.207 18 L C 2.699 179.598 176.870 0.048 0.000 1.086 18 L CA 1.075 55.937 54.840 0.036 0.000 0.760 18 L CB -0.482 41.602 42.059 0.040 0.000 0.910 18 L HN 0.321 nan 8.230 nan 0.000 0.437 19 A N -0.509 122.334 122.820 0.039 0.000 1.969 19 A HA -0.091 4.244 4.320 0.025 0.000 0.218 19 A C 2.025 179.634 177.584 0.043 0.000 1.169 19 A CA 1.381 53.437 52.037 0.033 0.000 0.635 19 A CB -0.439 18.573 19.000 0.019 0.000 0.810 19 A HN 0.241 nan 8.150 nan 0.000 0.445 20 V N -0.440 119.527 119.914 0.088 0.000 3.647 20 V HA 0.038 4.173 4.120 0.025 0.000 0.279 20 V C 2.107 178.211 176.094 0.016 0.000 1.314 20 V CA 0.795 63.137 62.300 0.069 0.000 1.125 20 V CB -0.677 31.223 31.823 0.128 0.000 0.907 20 V HN 0.627 nan 8.190 nan 0.000 0.434 21 R N 1.118 121.668 120.500 0.084 0.000 2.091 21 R HA -0.228 4.127 4.340 0.025 0.000 0.238 21 R C 2.257 178.566 176.300 0.016 0.000 1.136 21 R CA 2.177 58.313 56.100 0.061 0.000 0.959 21 R CB -0.101 30.255 30.300 0.093 0.000 0.856 21 R HN 0.654 nan 8.270 nan 0.000 0.437 22 E N -0.217 119.986 120.200 0.005 0.000 2.058 22 E HA -0.241 4.124 4.350 0.025 0.000 0.194 22 E C 1.902 178.480 176.600 -0.036 0.000 0.997 22 E CA 1.284 57.680 56.400 -0.007 0.000 0.801 22 E CB 0.114 29.811 29.700 -0.005 0.000 0.746 22 E HN 0.377 nan 8.360 nan 0.000 0.450 23 Q N -0.508 119.255 119.800 -0.061 0.000 2.172 23 Q HA -0.170 4.185 4.340 0.025 0.000 0.200 23 Q C 2.010 177.924 176.000 -0.143 0.000 0.964 23 Q CA 1.555 57.302 55.803 -0.092 0.000 0.855 23 Q CB -0.471 28.210 28.738 -0.096 0.000 0.918 23 Q HN 0.524 nan 8.270 nan 0.000 0.444 24 H N 0.865 119.736 119.070 -0.332 0.000 2.319 24 H HA -0.069 4.502 4.556 0.026 0.000 0.299 24 H C 2.004 177.212 175.328 -0.200 0.000 1.092 24 H CA 1.671 57.455 56.048 -0.441 0.000 1.302 24 H CB -0.215 29.010 29.762 -0.896 0.000 1.373 24 H HN 0.101 nan 8.280 nan 0.000 0.497 25 L N -0.164 120.977 121.223 -0.137 0.000 2.083 25 L HA -0.153 4.202 4.340 0.025 0.000 0.209 25 L C 2.887 179.703 176.870 -0.090 0.000 1.083 25 L CA 0.886 55.667 54.840 -0.099 0.000 0.752 25 L CB -0.709 41.351 42.059 0.002 0.000 0.899 25 L HN 0.484 nan 8.230 nan 0.000 0.433 26 A N 0.289 123.062 122.820 -0.078 0.000 1.908 26 A HA -0.227 4.108 4.320 0.025 0.000 0.218 26 A C 2.398 179.966 177.584 -0.027 0.000 1.181 26 A CA 1.621 53.630 52.037 -0.046 0.000 0.627 26 A CB -0.465 18.507 19.000 -0.046 0.000 0.818 26 A HN 0.359 nan 8.150 nan 0.000 0.445 27 R N -0.857 119.614 120.500 -0.048 0.000 2.092 27 R HA -0.013 4.342 4.340 0.025 0.000 0.231 27 R C 1.850 178.257 176.300 0.178 0.000 1.119 27 R CA 1.063 57.206 56.100 0.071 0.000 0.970 27 R CB -0.433 29.878 30.300 0.018 0.000 0.864 27 R HN 0.369 nan 8.270 nan 0.000 0.440 28 L N 1.397 122.670 121.223 0.083 0.000 2.093 28 L HA -0.126 4.229 4.340 0.025 0.000 0.208 28 L C 2.073 178.958 176.870 0.024 0.000 1.085 28 L CA 1.694 56.581 54.840 0.077 0.000 0.755 28 L CB -0.791 41.274 42.059 0.010 0.000 0.904 28 L HN 0.158 nan 8.230 nan 0.000 0.435 29 K N -0.485 119.920 120.400 0.009 0.000 2.097 29 K HA -0.234 4.101 4.320 0.025 0.000 0.206 29 K C 2.060 178.660 176.600 0.000 0.000 1.049 29 K CA 1.254 57.541 56.287 0.001 0.000 0.933 29 K CB -0.071 32.428 32.500 -0.002 0.000 0.717 29 K HN 0.334 nan 8.250 nan 0.000 0.442 30 Q N 1.022 120.832 119.800 0.018 0.000 2.050 30 Q HA -0.144 4.211 4.340 0.025 0.000 0.202 30 Q C 2.098 178.085 176.000 -0.023 0.000 0.980 30 Q CA 1.186 56.997 55.803 0.013 0.000 0.840 30 Q CB -0.004 28.762 28.738 0.048 0.000 0.898 30 Q HN 0.301 nan 8.270 nan 0.000 0.424 31 L N 0.465 121.666 121.223 -0.036 0.000 2.079 31 L HA -0.247 4.109 4.340 0.025 0.000 0.210 31 L C 2.743 179.537 176.870 -0.126 0.000 1.081 31 L CA 1.656 56.407 54.840 -0.148 0.000 0.752 31 L CB -0.502 41.401 42.059 -0.261 0.000 0.896 31 L HN 0.428 nan 8.230 nan 0.000 0.433 32 Q N 0.027 119.783 119.800 -0.072 0.000 2.084 32 Q HA -0.221 4.134 4.340 0.025 0.000 0.202 32 Q C 2.279 178.250 176.000 -0.048 0.000 0.978 32 Q CA 1.730 57.502 55.803 -0.052 0.000 0.844 32 Q CB -0.076 28.647 28.738 -0.025 0.000 0.898 32 Q HN 0.510 nan 8.270 nan 0.000 0.426 33 A N 0.763 123.559 122.820 -0.041 0.000 1.972 33 A HA -0.198 4.137 4.320 0.025 0.000 0.219 33 A C 1.572 179.126 177.584 -0.051 0.000 1.169 33 A CA 1.587 53.603 52.037 -0.036 0.000 0.635 33 A CB -0.408 18.577 19.000 -0.025 0.000 0.810 33 A HN 0.540 nan 8.150 nan 0.000 0.446 34 E N -0.984 119.171 120.200 -0.076 0.000 2.511 34 E HA -0.057 4.308 4.350 0.025 0.000 0.196 34 E C 0.287 176.821 176.600 -0.110 0.000 1.066 34 E CA 0.170 56.508 56.400 -0.103 0.000 0.871 34 E CB -0.107 29.504 29.700 -0.149 0.000 0.863 34 E HN 0.591 nan 8.360 nan 0.000 0.520 35 N N 0.793 119.441 118.700 -0.087 0.000 2.735 35 N HA -0.237 4.518 4.740 0.025 0.000 0.248 35 N C -0.053 175.394 175.510 -0.105 0.000 1.083 35 N CA 0.630 53.637 53.050 -0.071 0.000 0.703 35 N CB -0.718 37.740 38.487 -0.047 0.000 1.005 35 N HN 0.187 nan 8.380 nan 0.000 0.550 36 R N -1.028 119.373 120.500 -0.165 0.000 2.437 36 R HA 0.235 4.590 4.340 0.025 0.000 0.257 36 R C -0.235 175.930 176.300 -0.225 0.000 0.927 36 R CA -0.449 55.497 56.100 -0.256 0.000 1.078 36 R CB 0.503 30.562 30.300 -0.401 0.000 1.161 36 R HN 0.160 nan 8.270 nan 0.000 0.529 37 L N 1.462 122.606 121.223 -0.132 0.000 2.265 37 L HA 0.218 4.573 4.340 0.025 0.000 0.289 37 L C 0.708 177.590 176.870 0.019 0.000 1.033 37 L CA 0.055 54.844 54.840 -0.085 0.000 0.814 37 L CB 1.259 43.269 42.059 -0.082 0.000 1.203 37 L HN 0.024 nan 8.230 nan 0.000 0.423 38 L N 3.225 124.500 121.223 0.087 0.000 2.049 38 L HA 0.179 4.534 4.340 0.025 0.000 0.203 38 L C 0.553 177.452 176.870 0.048 0.000 1.074 38 L CA 1.031 55.932 54.840 0.102 0.000 0.749 38 L CB 0.295 42.431 42.059 0.128 0.000 0.907 38 L HN 0.743 nan 8.230 nan 0.000 0.439 39 T N -1.657 112.921 114.554 0.039 0.000 2.786 39 T HA 0.673 5.038 4.350 0.025 0.000 0.316 39 T C -2.024 172.710 174.700 0.056 0.000 1.503 39 T CA -0.109 62.013 62.100 0.038 0.000 1.019 39 T CB 1.674 70.558 68.868 0.026 0.000 1.415 39 T HN 0.347 nan 8.240 nan 0.000 0.496 40 A N 0.605 123.471 122.820 0.076 0.000 2.605 40 A HA 0.965 5.300 4.320 0.025 0.000 0.294 40 A C -0.191 177.473 177.584 0.132 0.000 1.062 40 A CA 0.040 52.151 52.037 0.123 0.000 0.682 40 A CB 1.280 20.366 19.000 0.142 0.000 1.278 40 A HN 1.852 nan 8.150 nan 0.000 0.410 41 G N 0.212 109.114 108.800 0.170 0.000 2.316 41 G HA2 0.603 4.578 3.960 0.025 0.000 0.296 41 G HA3 0.603 4.578 3.960 0.025 0.000 0.296 41 G C -3.592 171.399 174.900 0.152 0.000 1.399 41 G CA -0.180 45.013 45.100 0.154 0.000 0.833 41 G HN 0.734 nan 8.290 nan 0.000 0.565 42 P HA 0.337 nan 4.420 nan 0.000 0.278 42 P C -0.852 176.563 177.300 0.192 0.000 1.258 42 P CA -0.548 62.580 63.100 0.047 0.000 0.811 42 P CB 1.198 32.693 31.700 -0.341 0.000 1.063 43 N N 1.140 119.989 118.700 0.248 0.000 2.558 43 N HA 0.324 5.079 4.740 0.025 0.000 0.242 43 N C -2.487 173.212 175.510 0.315 0.000 0.979 43 N CA -1.542 51.655 53.050 0.246 0.000 0.931 43 N CB 0.208 38.796 38.487 0.169 0.000 1.122 43 N HN 0.261 nan 8.380 nan 0.000 0.508 44 P HA -0.043 nan 4.420 nan 0.000 0.266 44 P C 0.089 177.358 177.300 -0.051 0.000 1.193 44 P CA 0.043 63.136 63.100 -0.012 0.000 0.770 44 P CB 0.798 32.475 31.700 -0.039 0.000 0.836 45 A N 3.629 126.353 122.820 -0.160 0.000 2.167 45 A HA 0.089 4.424 4.320 0.025 0.000 0.214 45 A C 1.034 178.571 177.584 -0.078 0.000 1.151 45 A CA 0.820 52.800 52.037 -0.094 0.000 0.735 45 A CB -0.955 17.979 19.000 -0.111 0.000 0.802 45 A HN 0.636 nan 8.150 nan 0.000 0.467 46 I N -5.331 115.181 120.570 -0.097 0.000 3.206 46 I HA 0.552 4.737 4.170 0.025 0.000 0.313 46 I C -0.770 175.319 176.117 -0.047 0.000 1.103 46 I CA -1.063 60.198 61.300 -0.065 0.000 0.985 46 I CB 1.452 39.408 38.000 -0.073 0.000 1.240 46 I HN -0.170 nan 8.210 nan 0.000 0.464 47 D N 2.236 122.619 120.400 -0.028 0.000 2.688 47 D HA 0.227 4.882 4.640 0.025 0.000 0.228 47 D C -1.192 175.100 176.300 -0.012 0.000 1.116 47 D CA 0.593 54.586 54.000 -0.012 0.000 1.023 47 D CB -0.364 40.433 40.800 -0.005 0.000 1.100 47 D HN 0.592 nan 8.370 nan 0.000 0.487 48 D N 0.738 121.128 120.400 -0.018 0.000 2.931 48 D HA 0.037 4.692 4.640 0.025 0.000 0.215 48 D C 0.590 176.890 176.300 -0.001 0.000 1.297 48 D CA -0.341 53.651 54.000 -0.014 0.000 0.892 48 D CB 1.335 42.115 40.800 -0.034 0.000 1.642 48 D HN 0.082 nan 8.370 nan 0.000 0.560 49 E N 1.250 121.468 120.200 0.031 0.000 2.265 49 E HA -0.080 4.285 4.350 0.025 0.000 0.196 49 E C -0.017 176.636 176.600 0.089 0.000 0.996 49 E CA 0.679 57.124 56.400 0.075 0.000 0.832 49 E CB 0.217 29.962 29.700 0.075 0.000 0.756 49 E HN 0.244 nan 8.360 nan 0.000 0.491 50 N N 1.088 119.810 118.700 0.036 0.000 2.898 50 N HA 0.097 4.852 4.740 0.025 0.000 0.245 50 N C -2.114 173.364 175.510 -0.054 0.000 1.185 50 N CA -1.038 52.028 53.050 0.027 0.000 0.879 50 N CB 1.323 39.831 38.487 0.036 0.000 1.157 50 N HN 0.074 nan 8.380 nan 0.000 0.503 51 P HA 0.050 nan 4.420 nan 0.000 0.245 51 P C 0.076 177.266 177.300 -0.183 0.000 1.212 51 P CA 0.381 63.342 63.100 -0.232 0.000 0.774 51 P CB 0.521 31.944 31.700 -0.462 0.000 0.999 52 S N 0.795 116.421 115.700 -0.123 0.000 3.736 52 S HA -0.243 4.242 4.470 0.025 0.000 0.627 52 S C 1.264 175.811 174.600 -0.089 0.000 2.426 52 S CA 1.504 59.662 58.200 -0.071 0.000 4.022 52 S CB -1.638 61.533 63.200 -0.048 0.000 0.237 52 S HN 0.217 nan 8.310 nan 0.000 0.967 53 E N 1.719 121.881 120.200 -0.063 0.000 2.338 53 E HA 0.215 4.580 4.350 0.025 0.000 0.197 53 E C 2.076 178.628 176.600 -0.081 0.000 1.007 53 E CA 0.881 57.248 56.400 -0.054 0.000 0.849 53 E CB -0.367 29.311 29.700 -0.036 0.000 0.774 53 E HN 0.626 nan 8.360 nan 0.000 0.506 54 A N 0.717 123.469 122.820 -0.113 0.000 2.019 54 A HA 0.145 4.480 4.320 0.025 0.000 0.219 54 A C 1.616 179.087 177.584 -0.189 0.000 1.164 54 A CA 1.178 53.137 52.037 -0.130 0.000 0.644 54 A CB -0.971 17.950 19.000 -0.133 0.000 0.805 54 A HN 0.329 nan 8.150 nan 0.000 0.449 55 G N -1.677 106.943 108.800 -0.300 0.000 2.564 55 G HA2 -0.192 3.783 3.960 0.025 0.000 0.273 55 G HA3 -0.192 3.783 3.960 0.025 0.000 0.273 55 G C -0.171 174.318 174.900 -0.685 0.000 1.242 55 G CA 0.332 45.182 45.100 -0.418 0.000 0.951 55 G HN 0.733 nan 8.290 nan 0.000 0.564 56 F N -0.742 119.186 119.950 -0.038 0.000 2.593 56 F HA 0.635 5.177 4.527 0.025 0.000 0.320 56 F C 1.349 177.121 175.800 -0.047 0.000 1.060 56 F CA 0.123 58.103 58.000 -0.034 0.000 0.940 56 F CB 2.410 41.388 39.000 -0.038 0.000 1.268 56 F HN 0.711 nan 8.300 nan 0.000 0.475 57 T N -2.230 112.405 114.554 0.135 0.000 3.044 57 T HA 0.651 5.016 4.350 0.025 0.000 0.260 57 T C 0.411 175.100 174.700 -0.018 0.000 1.019 57 T CA 0.257 62.375 62.100 0.030 0.000 0.921 57 T CB -0.030 68.832 68.868 -0.010 0.000 1.053 57 T HN 1.139 nan 8.240 nan 0.000 0.533 58 G N 0.875 109.691 108.800 0.026 0.000 2.351 58 G HA2 0.432 4.407 3.960 0.025 0.000 0.279 58 G HA3 0.432 4.407 3.960 0.025 0.000 0.279 58 G C -1.317 173.598 174.900 0.024 0.000 1.297 58 G CA -0.237 44.828 45.100 -0.059 0.000 0.886 58 G HN 1.058 nan 8.290 nan 0.000 0.493 59 S N -1.748 113.948 115.700 -0.006 0.000 2.618 59 S HA 0.879 5.364 4.470 0.025 0.000 0.277 59 S C -0.963 173.741 174.600 0.173 0.000 1.138 59 S CA -0.164 58.113 58.200 0.129 0.000 0.844 59 S CB 2.144 65.505 63.200 0.268 0.000 1.127 59 S HN 1.218 nan 8.310 nan 0.000 0.474 60 T N 1.331 116.027 114.554 0.237 0.000 2.881 60 T HA 0.669 5.034 4.350 0.025 0.000 0.290 60 T C -1.172 173.649 174.700 0.202 0.000 1.000 60 T CA -0.516 61.739 62.100 0.258 0.000 0.978 60 T CB 1.438 70.442 68.868 0.226 0.000 0.997 60 T HN 0.690 nan 8.240 nan 0.000 0.443 61 V N 4.255 124.287 119.914 0.197 0.000 2.656 61 V HA 0.606 4.741 4.120 0.025 0.000 0.307 61 V C -0.665 175.493 176.094 0.108 0.000 1.051 61 V CA -0.863 61.541 62.300 0.173 0.000 0.893 61 V CB 1.984 33.962 31.823 0.258 0.000 0.999 61 V HN 0.807 nan 8.190 nan 0.000 0.426 62 I N 3.639 124.247 120.570 0.063 0.000 2.447 62 I HA 0.854 5.040 4.170 0.025 0.000 0.287 62 I C -0.030 176.166 176.117 0.133 0.000 1.023 62 I CA -0.389 60.948 61.300 0.062 0.000 1.083 62 I CB 1.780 39.725 38.000 -0.092 0.000 1.245 62 I HN 0.768 nan 8.210 nan 0.000 0.434 63 A N 5.363 128.297 122.820 0.190 0.000 2.610 63 A HA 0.631 4.966 4.320 0.025 0.000 0.291 63 A C -1.378 176.122 177.584 -0.140 0.000 1.086 63 A CA -0.704 51.296 52.037 -0.062 0.000 0.677 63 A CB 1.705 20.453 19.000 -0.419 0.000 1.278 63 A HN 0.639 nan 8.150 nan 0.000 0.414 64 Q N -0.011 119.489 119.800 -0.499 0.000 2.259 64 Q HA 0.646 5.001 4.340 0.025 0.000 0.249 64 Q C -1.517 174.059 176.000 -0.707 0.000 0.914 64 Q CA 0.327 55.840 55.803 -0.483 0.000 0.904 64 Q CB 1.078 29.480 28.738 -0.560 0.000 1.213 64 Q HN 0.545 nan 8.270 nan 0.000 0.428 65 F N -0.443 119.546 119.950 0.065 0.000 2.650 65 F HA 0.233 4.779 4.527 0.032 0.000 0.320 65 F C 1.116 176.959 175.800 0.072 0.000 1.091 65 F CA -0.879 57.087 58.000 -0.056 0.000 0.962 65 F CB 1.284 40.140 39.000 -0.241 0.000 1.363 65 F HN 0.428 nan 8.300 nan 0.000 0.482 66 E N 0.777 121.106 120.200 0.215 0.000 2.150 66 E HA -0.072 4.293 4.350 0.025 0.000 0.193 66 E C -0.332 176.397 176.600 0.215 0.000 0.985 66 E CA 1.160 57.698 56.400 0.230 0.000 0.814 66 E CB -0.431 29.350 29.700 0.135 0.000 0.752 66 E HN 0.724 nan 8.360 nan 0.000 0.466 67 N N -2.510 116.258 118.700 0.114 0.000 3.356 67 N HA -0.019 4.736 4.740 0.025 0.000 0.246 67 N C 0.081 175.438 175.510 -0.256 0.000 1.480 67 N CA -0.540 52.557 53.050 0.078 0.000 0.877 67 N CB 0.342 38.873 38.487 0.074 0.000 1.431 67 N HN -0.123 nan 8.380 nan 0.000 0.500 68 L N -0.492 120.647 121.223 -0.141 0.000 2.046 68 L HA 0.021 4.376 4.340 0.025 0.000 0.208 68 L C 2.194 178.911 176.870 -0.256 0.000 1.077 68 L CA 2.126 56.807 54.840 -0.265 0.000 0.747 68 L CB -0.906 41.199 42.059 0.076 0.000 0.896 68 L HN 0.853 nan 8.230 nan 0.000 0.432 69 Q N -0.306 119.417 119.800 -0.127 0.000 2.124 69 Q HA -0.112 4.243 4.340 0.025 0.000 0.202 69 Q C 2.151 178.067 176.000 -0.140 0.000 0.977 69 Q CA 1.951 57.694 55.803 -0.100 0.000 0.850 69 Q CB -0.430 28.283 28.738 -0.042 0.000 0.901 69 Q HN 0.608 nan 8.270 nan 0.000 0.429 70 A N 0.145 122.875 122.820 -0.151 0.000 1.933 70 A HA -0.070 4.265 4.320 0.025 0.000 0.218 70 A C 2.267 179.647 177.584 -0.341 0.000 1.175 70 A CA 1.822 53.784 52.037 -0.125 0.000 0.628 70 A CB -1.123 17.871 19.000 -0.011 0.000 0.814 70 A HN 0.506 nan 8.150 nan 0.000 0.444 71 A N -0.117 122.289 122.820 -0.689 0.000 1.877 71 A HA -0.166 4.169 4.320 0.025 0.000 0.216 71 A C 2.121 179.368 177.584 -0.561 0.000 1.186 71 A CA 1.831 53.119 52.037 -1.248 0.000 0.620 71 A CB -0.445 17.828 19.000 -1.212 0.000 0.822 71 A HN 0.539 nan 8.150 nan 0.000 0.443 72 K N -0.396 119.820 120.400 -0.307 0.000 2.057 72 K HA -0.144 4.191 4.320 0.025 0.000 0.207 72 K C 1.573 178.128 176.600 -0.076 0.000 1.049 72 K CA 1.457 57.665 56.287 -0.131 0.000 0.931 72 K CB -0.258 32.192 32.500 -0.083 0.000 0.714 72 K HN 0.403 nan 8.250 nan 0.000 0.440 73 D N 0.065 120.420 120.400 -0.076 0.000 2.097 73 D HA -0.192 4.463 4.640 0.025 0.000 0.195 73 D C 1.516 177.824 176.300 0.013 0.000 0.989 73 D CA 0.881 54.867 54.000 -0.024 0.000 0.827 73 D CB -0.336 40.458 40.800 -0.010 0.000 0.966 73 D HN 0.310 nan 8.370 nan 0.000 0.456 74 W N 1.874 123.068 121.300 -0.177 0.000 2.358 74 W HA -0.156 4.526 4.660 0.037 0.000 0.303 74 W C 2.422 178.908 176.519 -0.055 0.000 1.208 74 W CA 2.378 59.662 57.345 -0.101 0.000 1.274 74 W CB -0.210 29.188 29.460 -0.104 0.000 1.138 74 W HN -0.030 nan 8.180 nan 0.000 0.515 75 A N 0.620 123.548 122.820 0.179 0.000 1.908 75 A HA -0.119 4.216 4.320 0.025 0.000 0.218 75 A C 2.048 179.626 177.584 -0.009 0.000 1.181 75 A CA 2.462 54.569 52.037 0.116 0.000 0.627 75 A CB -1.560 17.529 19.000 0.148 0.000 0.818 75 A HN 0.428 nan 8.150 nan 0.000 0.445 76 A N -0.971 121.836 122.820 -0.022 0.000 2.070 76 A HA -0.144 4.191 4.320 0.025 0.000 0.220 76 A C 1.939 179.482 177.584 -0.070 0.000 1.159 76 A CA 1.517 53.541 52.037 -0.021 0.000 0.656 76 A CB -0.396 18.593 19.000 -0.019 0.000 0.800 76 A HN 0.669 nan 8.150 nan 0.000 0.453 77 Q N -0.063 119.643 119.800 -0.157 0.000 2.360 77 Q HA 0.046 4.401 4.340 0.025 0.000 0.202 77 Q C -0.112 175.714 176.000 -0.291 0.000 0.915 77 Q CA -0.283 55.396 55.803 -0.207 0.000 0.943 77 Q CB 0.215 28.817 28.738 -0.227 0.000 1.064 77 Q HN 0.578 nan 8.270 nan 0.000 0.511 78 D N 0.993 121.211 120.400 -0.303 0.000 2.488 78 D HA -0.034 4.621 4.640 0.025 0.000 0.238 78 D C -1.723 174.443 176.300 -0.224 0.000 1.138 78 D CA -1.447 52.365 54.000 -0.312 0.000 0.873 78 D CB 1.271 42.003 40.800 -0.114 0.000 1.183 78 D HN -0.055 nan 8.370 nan 0.000 0.458 79 P HA -0.166 nan 4.420 nan 0.000 0.217 79 P C 0.803 178.008 177.300 -0.157 0.000 1.148 79 P CA 1.056 64.032 63.100 -0.205 0.000 0.828 79 P CB 0.011 31.568 31.700 -0.239 0.000 0.783 80 Y N -1.140 118.951 120.300 -0.348 0.000 2.483 80 Y HA -0.101 4.464 4.550 0.025 0.000 0.291 80 Y C 2.285 177.930 175.900 -0.426 0.000 1.143 80 Y CA -0.102 57.648 58.100 -0.583 0.000 1.289 80 Y CB -1.506 36.187 38.460 -1.278 0.000 0.983 80 Y HN -0.158 nan 8.280 nan 0.000 0.556 81 V N -0.227 119.630 119.914 -0.094 0.000 2.239 81 V HA -0.253 3.882 4.120 0.025 0.000 0.242 81 V C 2.316 178.402 176.094 -0.012 0.000 1.038 81 V CA 2.049 64.355 62.300 0.010 0.000 1.002 81 V CB -0.563 31.284 31.823 0.040 0.000 0.641 81 V HN 0.283 nan 8.190 nan 0.000 0.449 82 E N 0.371 120.552 120.200 -0.033 0.000 2.160 82 E HA -0.214 4.151 4.350 0.025 0.000 0.195 82 E C 1.992 178.579 176.600 -0.023 0.000 0.991 82 E CA 1.305 57.688 56.400 -0.028 0.000 0.810 82 E CB -0.178 29.499 29.700 -0.039 0.000 0.742 82 E HN 0.568 nan 8.360 nan 0.000 0.466 83 A N -0.016 122.791 122.820 -0.023 0.000 2.206 83 A HA 0.187 4.523 4.320 0.025 0.000 0.211 83 A C 1.673 179.242 177.584 -0.025 0.000 1.158 83 A CA 0.949 52.977 52.037 -0.014 0.000 0.761 83 A CB -0.384 18.625 19.000 0.015 0.000 0.801 83 A HN 0.466 nan 8.150 nan 0.000 0.473 84 G N -1.836 106.948 108.800 -0.026 0.000 2.149 84 G HA2 -0.226 3.749 3.960 0.025 0.000 0.235 84 G HA3 -0.226 3.749 3.960 0.025 0.000 0.235 84 G C 0.702 175.572 174.900 -0.050 0.000 1.018 84 G CA 0.435 45.519 45.100 -0.026 0.000 0.728 84 G HN 0.605 nan 8.290 nan 0.000 0.508 85 V N -0.703 119.151 119.914 -0.099 0.000 2.492 85 V HA 0.226 4.361 4.120 0.025 0.000 0.241 85 V C 1.216 177.302 176.094 -0.013 0.000 1.041 85 V CA 0.888 63.077 62.300 -0.185 0.000 1.057 85 V CB -0.273 31.232 31.823 -0.530 0.000 0.711 85 V HN 0.316 nan 8.190 nan 0.000 0.468 86 Y N 0.243 120.501 120.300 -0.070 0.000 2.336 86 Y HA 0.552 5.116 4.550 0.024 0.000 0.335 86 Y C 1.079 176.956 175.900 -0.039 0.000 1.046 86 Y CA -1.145 56.925 58.100 -0.049 0.000 1.198 86 Y CB 0.855 39.317 38.460 0.003 0.000 1.182 86 Y HN 0.048 nan 8.280 nan 0.000 0.502 87 A N 2.174 125.053 122.820 0.099 0.000 1.898 87 A HA 0.063 4.398 4.320 0.025 0.000 0.214 87 A C 0.240 177.835 177.584 0.019 0.000 1.183 87 A CA 1.217 53.274 52.037 0.034 0.000 0.622 87 A CB 0.097 19.095 19.000 -0.004 0.000 0.824 87 A HN 0.717 nan 8.150 nan 0.000 0.444 88 D N -2.915 117.473 120.400 -0.019 0.000 2.648 88 D HA 0.408 5.063 4.640 0.025 0.000 0.244 88 D C -1.860 174.376 176.300 -0.107 0.000 1.244 88 D CA -0.204 53.774 54.000 -0.037 0.000 0.772 88 D CB 1.927 42.702 40.800 -0.043 0.000 1.379 88 D HN 0.033 nan 8.370 nan 0.000 0.428 89 V N 1.596 121.470 119.914 -0.067 0.000 2.638 89 V HA 0.495 4.630 4.120 0.025 0.000 0.306 89 V C -1.270 174.819 176.094 -0.008 0.000 1.052 89 V CA -0.508 61.744 62.300 -0.081 0.000 0.885 89 V CB 1.736 33.530 31.823 -0.049 0.000 0.999 89 V HN 0.375 nan 8.190 nan 0.000 0.424 90 I N 6.863 127.452 120.570 0.033 0.000 2.321 90 I HA 0.539 4.724 4.170 0.025 0.000 0.291 90 I C -0.244 175.945 176.117 0.120 0.000 0.998 90 I CA -0.242 61.113 61.300 0.091 0.000 1.227 90 I CB 1.748 39.836 38.000 0.146 0.000 1.368 90 I HN 0.290 nan 8.210 nan 0.000 0.466 91 V N 6.712 126.687 119.914 0.101 0.000 2.487 91 V HA 0.547 4.682 4.120 0.025 0.000 0.298 91 V C -0.121 176.060 176.094 0.146 0.000 1.028 91 V CA -0.846 61.524 62.300 0.117 0.000 0.860 91 V CB 1.575 33.433 31.823 0.058 0.000 0.991 91 V HN 0.622 nan 8.190 nan 0.000 0.427 92 K N 4.786 125.305 120.400 0.199 0.000 2.426 92 K HA 0.572 4.907 4.320 0.025 0.000 0.251 92 K C -2.924 173.859 176.600 0.305 0.000 0.941 92 K CA -2.025 54.389 56.287 0.211 0.000 0.808 92 K CB 2.739 35.327 32.500 0.146 0.000 1.265 92 K HN 0.314 nan 8.250 nan 0.000 0.432 93 P HA -0.036 nan 4.420 nan 0.000 0.267 93 P C -1.164 176.194 177.300 0.097 0.000 1.201 93 P CA 0.054 63.178 63.100 0.040 0.000 0.775 93 P CB 0.289 32.018 31.700 0.049 0.000 0.854 94 F N 2.194 122.039 119.950 -0.175 0.000 2.536 94 F HA 0.392 4.934 4.527 0.025 0.000 0.322 94 F C -0.324 175.431 175.800 -0.075 0.000 1.144 94 F CA -1.248 56.706 58.000 -0.076 0.000 0.924 94 F CB 1.521 40.506 39.000 -0.024 0.000 1.181 94 F HN 0.040 nan 8.300 nan 0.000 0.438 95 K N 6.663 126.731 120.400 -0.553 0.000 2.263 95 K HA 0.193 4.529 4.320 0.025 0.000 0.282 95 K C -0.345 175.681 176.600 -0.956 0.000 1.089 95 K CA -0.517 55.448 56.287 -0.537 0.000 0.907 95 K CB 0.548 32.871 32.500 -0.295 0.000 1.148 95 K HN 0.743 nan 8.250 nan 0.000 0.470 96 K N 4.931 124.827 120.400 -0.840 0.000 2.278 96 K HA 0.065 4.400 4.320 0.025 0.000 0.289 96 K C 0.297 176.647 176.600 -0.416 0.000 1.080 96 K CA -0.285 55.535 56.287 -0.778 0.000 0.934 96 K CB 0.631 32.757 32.500 -0.625 0.000 1.093 96 K HN 0.439 nan 8.250 nan 0.000 0.459 97 V N 5.124 124.839 119.914 -0.332 0.000 2.599 97 V HA 0.054 4.189 4.120 0.025 0.000 0.245 97 V C 0.456 176.294 176.094 -0.426 0.000 1.046 97 V CA 0.911 63.029 62.300 -0.303 0.000 1.065 97 V CB -0.342 31.356 31.823 -0.209 0.000 0.703 97 V HN 0.558 nan 8.190 nan 0.000 0.464 98 F N 0.000 119.888 119.950 -0.103 0.000 2.286 98 F HA 0.000 4.546 4.527 0.032 0.000 0.279 98 F CA 0.000 57.964 58.000 -0.059 0.000 1.383 98 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574