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 1tij_1_B DATA FIRST_RESID 9 DATA SEQUENCE LVGGPMDASV EEEGVRRALD FAVGEYNKAS NDMYHSRALQ VVRARKQIVA DATA SEQUENCE GVNYFLDVEL GRTTcTKTQP NLDNcPFHDQ PHLKRKAFcS FQIYAVPWQG DATA SEQUENCE TMTLSKSTcQ DA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.898 176.870 0.047 0.000 1.165 9 L CA 0.000 54.904 54.840 0.107 0.000 0.813 9 L CB 0.000 42.083 42.059 0.040 0.000 0.961 10 V N -0.945 118.909 119.914 -0.100 0.000 3.159 10 V HA 0.976 5.096 4.120 0.000 0.000 0.308 10 V C -1.277 174.696 176.094 -0.201 0.000 1.190 10 V CA 0.391 62.509 62.300 -0.303 0.000 1.037 10 V CB 2.239 33.629 31.823 -0.722 0.000 1.060 10 V HN 0.802 nan 8.190 nan 0.000 0.437 11 G N 2.622 111.297 108.800 -0.208 0.000 2.460 11 G HA2 0.557 4.517 3.960 0.000 0.000 0.299 11 G HA3 0.557 4.517 3.960 0.000 0.000 0.299 11 G C 0.121 174.946 174.900 -0.125 0.000 1.592 11 G CA 0.195 45.215 45.100 -0.134 0.000 1.008 11 G HN 1.489 nan 8.290 nan 0.000 0.513 12 G N 2.333 111.055 108.800 -0.130 0.000 2.752 12 G HA2 0.231 4.191 3.960 0.000 0.000 0.226 12 G HA3 0.231 4.191 3.960 0.000 0.000 0.226 12 G C -1.758 173.099 174.900 -0.071 0.000 1.185 12 G CA -0.329 44.710 45.100 -0.102 0.000 0.854 12 G HN 0.474 nan 8.290 nan 0.000 0.540 13 P HA 0.094 nan 4.420 nan 0.000 0.261 13 P C 0.186 177.467 177.300 -0.032 0.000 1.165 13 P CA 0.981 64.057 63.100 -0.039 0.000 0.759 13 P CB 0.234 31.916 31.700 -0.030 0.000 0.772 14 M N 0.180 119.765 119.600 -0.026 0.000 2.501 14 M HA 0.520 5.000 4.480 0.000 0.000 0.293 14 M C -1.026 175.265 176.300 -0.014 0.000 1.192 14 M CA -1.051 54.237 55.300 -0.020 0.000 0.886 14 M CB 2.149 34.735 32.600 -0.022 0.000 1.710 14 M HN -0.037 nan 8.290 nan 0.000 0.457 15 D N 2.048 122.441 120.400 -0.011 0.000 2.423 15 D HA 0.449 5.089 4.640 0.000 0.000 0.238 15 D C -0.506 175.790 176.300 -0.007 0.000 1.142 15 D CA 0.556 54.551 54.000 -0.008 0.000 0.884 15 D CB 1.444 42.240 40.800 -0.007 0.000 1.199 15 D HN 0.752 nan 8.370 nan 0.000 0.438 16 A N 1.366 124.183 122.820 -0.004 0.000 2.356 16 A HA 0.452 4.772 4.320 0.000 0.000 0.323 16 A C -0.035 177.548 177.584 -0.001 0.000 1.119 16 A CA -0.685 51.351 52.037 -0.002 0.000 0.790 16 A CB 1.685 20.685 19.000 -0.000 0.000 1.273 16 A HN 0.390 nan 8.150 nan 0.000 0.452 17 S N 0.176 115.876 115.700 -0.001 0.000 2.548 17 S HA 0.255 4.725 4.470 0.000 0.000 0.277 17 S C 1.146 175.747 174.600 0.002 0.000 1.315 17 S CA -0.090 58.110 58.200 -0.000 0.000 1.050 17 S CB 0.514 63.714 63.200 0.000 0.000 0.918 17 S HN 1.617 nan 8.310 nan 0.000 0.497 18 V N 2.609 122.524 119.914 0.001 0.000 3.383 18 V HA 0.016 4.136 4.120 0.000 0.000 0.272 18 V C 1.541 177.638 176.094 0.004 0.000 1.181 18 V CA 1.451 63.753 62.300 0.003 0.000 1.171 18 V CB -1.294 30.529 31.823 0.001 0.000 0.800 18 V HN 0.884 nan 8.190 nan 0.000 0.515 19 E N 0.329 120.531 120.200 0.004 0.000 2.318 19 E HA 0.046 4.396 4.350 0.000 0.000 0.193 19 E C 0.489 177.092 176.600 0.006 0.000 0.998 19 E CA -0.091 56.312 56.400 0.004 0.000 0.859 19 E CB 0.059 29.760 29.700 0.003 0.000 0.812 19 E HN 0.732 nan 8.360 nan 0.000 0.492 20 E N 1.860 122.064 120.200 0.005 0.000 2.652 20 E HA -0.141 4.209 4.350 0.000 0.000 0.255 20 E C 0.672 177.278 176.600 0.009 0.000 0.952 20 E CA 0.096 56.500 56.400 0.006 0.000 0.947 20 E CB 0.569 30.272 29.700 0.005 0.000 0.912 20 E HN 0.236 nan 8.360 nan 0.000 0.489 21 E N 3.296 123.501 120.200 0.009 0.000 2.085 21 E HA -0.219 4.131 4.350 0.000 0.000 0.194 21 E C 1.987 178.595 176.600 0.014 0.000 0.994 21 E CA 1.376 57.783 56.400 0.012 0.000 0.801 21 E CB -0.171 29.535 29.700 0.009 0.000 0.743 21 E HN 0.764 nan 8.360 nan 0.000 0.453 22 G N 0.394 109.200 108.800 0.011 0.000 2.469 22 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 22 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 22 G C 1.622 176.534 174.900 0.020 0.000 1.150 22 G CA 1.163 46.270 45.100 0.012 0.000 0.763 22 G HN 0.260 nan 8.290 nan 0.000 0.561 23 V N 0.448 120.374 119.914 0.020 0.000 2.453 23 V HA -0.114 4.006 4.120 0.000 0.000 0.247 23 V C 2.872 178.986 176.094 0.033 0.000 1.048 23 V CA 1.887 64.203 62.300 0.025 0.000 1.049 23 V CB -0.491 31.342 31.823 0.017 0.000 0.672 23 V HN 0.297 nan 8.190 nan 0.000 0.457 24 R N 0.042 120.558 120.500 0.028 0.000 2.083 24 R HA -0.142 4.198 4.340 0.000 0.000 0.237 24 R C 2.579 178.908 176.300 0.050 0.000 1.137 24 R CA 1.698 57.818 56.100 0.033 0.000 0.951 24 R CB -0.386 29.930 30.300 0.026 0.000 0.851 24 R HN 0.457 nan 8.270 nan 0.000 0.434 25 R N 0.192 120.720 120.500 0.047 0.000 2.073 25 R HA -0.084 4.256 4.340 0.000 0.000 0.234 25 R C 2.401 178.766 176.300 0.108 0.000 1.134 25 R CA 1.408 57.546 56.100 0.065 0.000 0.952 25 R CB -0.427 29.894 30.300 0.034 0.000 0.850 25 R HN 0.233 nan 8.270 nan 0.000 0.433 26 A N 1.363 124.239 122.820 0.092 0.000 1.908 26 A HA -0.178 4.142 4.320 0.000 0.000 0.218 26 A C 2.090 179.777 177.584 0.171 0.000 1.181 26 A CA 1.165 53.291 52.037 0.148 0.000 0.627 26 A CB -0.524 18.536 19.000 0.099 0.000 0.818 26 A HN 0.242 nan 8.150 nan 0.000 0.445 27 L N 0.281 121.563 121.223 0.098 0.000 1.989 27 L HA -0.196 4.144 4.340 0.000 0.000 0.211 27 L C 1.733 178.640 176.870 0.063 0.000 1.071 27 L CA 2.691 57.569 54.840 0.063 0.000 0.749 27 L CB -0.850 41.228 42.059 0.033 0.000 0.890 27 L HN 0.358 nan 8.230 nan 0.000 0.431 28 D N -0.818 119.633 120.400 0.085 0.000 2.092 28 D HA -0.268 4.372 4.640 0.000 0.000 0.193 28 D C 2.046 178.408 176.300 0.104 0.000 0.994 28 D CA 1.800 55.852 54.000 0.086 0.000 0.828 28 D CB -0.522 40.338 40.800 0.100 0.000 0.963 28 D HN 0.418 nan 8.370 nan 0.000 0.450 29 F N 1.593 121.561 119.950 0.031 0.000 2.091 29 F HA -0.250 4.277 4.527 0.000 0.000 0.299 29 F C 2.129 177.954 175.800 0.041 0.000 1.103 29 F CA 1.901 59.922 58.000 0.036 0.000 1.228 29 F CB -0.442 38.575 39.000 0.029 0.000 0.984 29 F HN -0.043 nan 8.300 nan 0.000 0.477 30 A N -0.366 122.340 122.820 -0.189 0.000 1.897 30 A HA -0.058 4.262 4.320 0.000 0.000 0.215 30 A C 2.257 179.743 177.584 -0.164 0.000 1.181 30 A CA 1.496 53.377 52.037 -0.260 0.000 0.620 30 A CB -1.336 17.636 19.000 -0.047 0.000 0.821 30 A HN 0.255 nan 8.150 nan 0.000 0.443 31 V N 0.001 119.858 119.914 -0.096 0.000 3.078 31 V HA -0.122 3.998 4.120 0.000 0.000 0.265 31 V C 2.426 178.476 176.094 -0.072 0.000 1.122 31 V CA 1.511 63.754 62.300 -0.095 0.000 1.141 31 V CB -0.714 31.050 31.823 -0.099 0.000 0.735 31 V HN 0.632 nan 8.190 nan 0.000 0.498 32 G N -0.819 107.917 108.800 -0.107 0.000 2.417 32 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 32 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 32 G C 1.382 176.213 174.900 -0.115 0.000 1.187 32 G CA 0.275 45.331 45.100 -0.074 0.000 0.804 32 G HN 0.431 nan 8.290 nan 0.000 0.534 33 E N -0.151 119.879 120.200 -0.285 0.000 2.171 33 E HA -0.134 4.216 4.350 0.000 0.000 0.197 33 E C 1.836 178.377 176.600 -0.098 0.000 0.997 33 E CA 0.568 56.825 56.400 -0.239 0.000 0.810 33 E CB -0.420 29.044 29.700 -0.393 0.000 0.738 33 E HN 0.609 nan 8.360 nan 0.000 0.467 34 Y N 0.970 121.163 120.300 -0.179 0.000 2.133 34 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 34 Y C 1.889 177.721 175.900 -0.114 0.000 1.134 34 Y CA 1.657 59.679 58.100 -0.130 0.000 1.133 34 Y CB -0.072 38.311 38.460 -0.129 0.000 0.987 34 Y HN 0.049 nan 8.280 nan 0.000 0.502 35 N N 0.621 119.419 118.700 0.162 0.000 2.289 35 N HA -0.182 4.558 4.740 0.000 0.000 0.184 35 N C 1.640 177.153 175.510 0.006 0.000 1.016 35 N CA 1.179 54.269 53.050 0.066 0.000 0.872 35 N CB -0.278 38.163 38.487 -0.078 0.000 0.973 35 N HN 0.414 nan 8.380 nan 0.000 0.433 36 K N 0.258 120.648 120.400 -0.017 0.000 2.283 36 K HA 0.052 4.372 4.320 0.000 0.000 0.202 36 K C 1.173 177.734 176.600 -0.065 0.000 1.048 36 K CA 0.917 57.189 56.287 -0.025 0.000 0.948 36 K CB 0.187 32.670 32.500 -0.029 0.000 0.742 36 K HN 0.100 nan 8.250 nan 0.000 0.458 37 A N 0.317 123.057 122.820 -0.133 0.000 2.456 37 A HA 0.108 4.428 4.320 0.000 0.000 0.237 37 A C 0.350 177.793 177.584 -0.236 0.000 1.217 37 A CA -0.201 51.737 52.037 -0.165 0.000 0.962 37 A CB 0.280 19.176 19.000 -0.174 0.000 1.079 37 A HN 0.256 nan 8.150 nan 0.000 0.536 38 S N 1.023 116.533 115.700 -0.317 0.000 2.560 38 S HA 0.061 4.531 4.470 0.000 0.000 0.284 38 S C 0.103 174.619 174.600 -0.140 0.000 1.327 38 S CA -0.241 57.755 58.200 -0.340 0.000 1.055 38 S CB 0.365 63.427 63.200 -0.229 0.000 0.868 38 S HN 0.375 nan 8.310 nan 0.000 0.506 39 N N 2.628 121.264 118.700 -0.106 0.000 3.034 39 N HA 0.137 4.877 4.740 0.000 0.000 0.265 39 N C -1.213 174.292 175.510 -0.008 0.000 1.166 39 N CA -0.002 53.017 53.050 -0.050 0.000 1.081 39 N CB -0.236 38.224 38.487 -0.046 0.000 1.378 39 N HN 0.776 nan 8.380 nan 0.000 0.520 40 D N 1.999 122.403 120.400 0.007 0.000 2.663 40 D HA 0.167 4.807 4.640 0.000 0.000 0.233 40 D C 0.708 177.020 176.300 0.019 0.000 1.240 40 D CA -0.316 53.712 54.000 0.046 0.000 0.774 40 D CB 1.538 42.406 40.800 0.113 0.000 1.443 40 D HN 0.201 nan 8.370 nan 0.000 0.441 41 M N 0.596 120.174 119.600 -0.037 0.000 2.476 41 M HA 0.088 4.568 4.480 0.000 0.000 0.262 41 M C -0.018 176.223 176.300 -0.099 0.000 1.111 41 M CA 0.512 55.731 55.300 -0.135 0.000 1.127 41 M CB 0.171 32.587 32.600 -0.305 0.000 1.376 41 M HN 0.210 nan 8.290 nan 0.000 0.465 42 Y N 0.469 120.801 120.300 0.053 0.000 2.308 42 Y HA 0.231 4.781 4.550 0.000 0.000 0.329 42 Y C 0.570 176.536 175.900 0.110 0.000 1.111 42 Y CA -1.200 56.945 58.100 0.076 0.000 1.179 42 Y CB 0.184 38.678 38.460 0.057 0.000 1.201 42 Y HN 0.029 nan 8.280 nan 0.000 0.483 43 H N 2.411 121.610 119.070 0.216 0.000 2.803 43 H HA 0.254 4.810 4.556 0.000 0.000 0.330 43 H C -0.746 174.641 175.328 0.099 0.000 1.057 43 H CA 0.160 56.286 56.048 0.130 0.000 1.458 43 H CB 0.819 30.637 29.762 0.093 0.000 1.470 43 H HN 0.675 nan 8.280 nan 0.000 0.560 44 S N 4.961 120.535 115.700 -0.210 0.000 2.593 44 S HA 0.584 5.054 4.470 0.000 0.000 0.297 44 S C 0.014 174.456 174.600 -0.263 0.000 1.112 44 S CA -0.833 57.270 58.200 -0.162 0.000 1.043 44 S CB 1.988 65.102 63.200 -0.143 0.000 1.054 44 S HN 0.630 nan 8.310 nan 0.000 0.516 45 R N 0.155 120.570 120.500 -0.141 0.000 2.867 45 R HA 0.675 5.015 4.340 0.000 0.000 0.268 45 R C -0.866 175.367 176.300 -0.112 0.000 1.014 45 R CA -0.979 55.063 56.100 -0.097 0.000 0.946 45 R CB 1.591 31.892 30.300 0.002 0.000 1.208 45 R HN 0.701 nan 8.270 nan 0.000 0.477 46 A N 1.924 124.692 122.820 -0.087 0.000 2.454 46 A HA 0.132 4.453 4.320 0.000 0.000 0.260 46 A C 0.870 178.417 177.584 -0.062 0.000 1.106 46 A CA -0.080 51.906 52.037 -0.086 0.000 0.780 46 A CB 0.084 19.047 19.000 -0.062 0.000 1.044 46 A HN 0.765 nan 8.150 nan 0.000 0.498 47 L N 0.885 122.067 121.223 -0.070 0.000 2.249 47 L HA 0.148 4.488 4.340 0.000 0.000 0.207 47 L C 1.004 177.850 176.870 -0.039 0.000 1.090 47 L CA 0.969 55.779 54.840 -0.051 0.000 0.802 47 L CB 0.094 42.120 42.059 -0.054 0.000 0.947 47 L HN 0.918 nan 8.230 nan 0.000 0.453 48 Q N -0.474 119.300 119.800 -0.042 0.000 2.518 48 Q HA 0.162 4.502 4.340 0.000 0.000 0.254 48 Q C -1.895 174.086 176.000 -0.032 0.000 0.962 48 Q CA -0.373 55.411 55.803 -0.031 0.000 0.982 48 Q CB 1.983 30.705 28.738 -0.027 0.000 1.516 48 Q HN -0.168 nan 8.270 nan 0.000 0.426 49 V N 5.060 124.960 119.914 -0.024 0.000 2.372 49 V HA 0.101 4.221 4.120 0.000 0.000 0.261 49 V C 1.276 177.361 176.094 -0.015 0.000 1.055 49 V CA 0.400 62.688 62.300 -0.020 0.000 0.930 49 V CB 0.817 32.632 31.823 -0.012 0.000 1.031 49 V HN 0.714 nan 8.190 nan 0.000 0.479 50 V N 3.300 123.204 119.914 -0.016 0.000 2.649 50 V HA 0.248 4.368 4.120 0.000 0.000 0.248 50 V C 0.893 176.982 176.094 -0.009 0.000 1.054 50 V CA 0.842 63.134 62.300 -0.013 0.000 1.073 50 V CB -0.221 31.595 31.823 -0.013 0.000 0.699 50 V HN 0.743 nan 8.190 nan 0.000 0.463 51 R N 0.071 120.566 120.500 -0.007 0.000 2.584 51 R HA 0.701 5.041 4.340 0.000 0.000 0.276 51 R C -1.581 174.718 176.300 -0.002 0.000 1.046 51 R CA 0.068 56.165 56.100 -0.005 0.000 0.906 51 R CB 2.082 32.379 30.300 -0.004 0.000 1.215 51 R HN 0.400 nan 8.270 nan 0.000 0.449 52 A N 4.787 127.606 122.820 -0.001 0.000 2.522 52 A HA 0.530 4.850 4.320 0.000 0.000 0.285 52 A C -0.927 176.658 177.584 0.001 0.000 1.198 52 A CA -0.721 51.317 52.037 0.002 0.000 0.742 52 A CB 0.871 19.874 19.000 0.004 0.000 1.176 52 A HN 0.772 nan 8.150 nan 0.000 0.444 53 R N 1.201 121.702 120.500 0.002 0.000 2.787 53 R HA 0.684 5.024 4.340 0.000 0.000 0.271 53 R C -0.315 175.984 176.300 -0.001 0.000 0.993 53 R CA -0.716 55.383 56.100 -0.002 0.000 0.993 53 R CB 2.224 32.521 30.300 -0.005 0.000 1.155 53 R HN 0.806 nan 8.270 nan 0.000 0.486 54 K N 0.661 121.057 120.400 -0.007 0.000 2.477 54 K HA 0.388 4.708 4.320 0.000 0.000 0.255 54 K C -1.541 175.047 176.600 -0.020 0.000 0.952 54 K CA -0.977 55.305 56.287 -0.008 0.000 0.826 54 K CB 2.551 35.049 32.500 -0.005 0.000 1.331 54 K HN 0.534 nan 8.250 nan 0.000 0.437 55 Q N 2.718 122.503 119.800 -0.025 0.000 2.289 55 Q HA 0.411 4.751 4.340 0.000 0.000 0.270 55 Q C -1.711 174.262 176.000 -0.045 0.000 1.038 55 Q CA -0.701 55.073 55.803 -0.047 0.000 0.812 55 Q CB 1.851 30.552 28.738 -0.062 0.000 1.300 55 Q HN 0.765 nan 8.270 nan 0.000 0.427 56 I N 4.775 125.311 120.570 -0.056 0.000 2.312 56 I HA 0.327 4.497 4.170 0.000 0.000 0.290 56 I C -0.334 175.745 176.117 -0.064 0.000 1.008 56 I CA -1.037 60.240 61.300 -0.038 0.000 1.226 56 I CB 1.542 39.528 38.000 -0.023 0.000 1.371 56 I HN 0.509 nan 8.210 nan 0.000 0.468 57 V N 3.930 123.830 119.914 -0.024 0.000 2.398 57 V HA 0.956 5.076 4.120 0.000 0.000 0.286 57 V C -0.062 176.124 176.094 0.153 0.000 1.026 57 V CA -0.254 62.045 62.300 -0.001 0.000 0.868 57 V CB 1.203 33.050 31.823 0.040 0.000 0.982 57 V HN 0.742 nan 8.190 nan 0.000 0.443 58 A N 3.463 126.429 122.820 0.244 0.000 2.435 58 A HA 1.087 5.407 4.320 0.000 0.000 0.296 58 A C 0.065 177.794 177.584 0.243 0.000 1.147 58 A CA -0.356 51.813 52.037 0.220 0.000 0.775 58 A CB 1.843 20.917 19.000 0.123 0.000 1.340 58 A HN 1.918 nan 8.150 nan 0.000 0.427 59 G N -1.369 107.494 108.800 0.105 0.000 2.690 59 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 59 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 59 G C -1.737 173.067 174.900 -0.161 0.000 1.403 59 G CA -0.452 44.587 45.100 -0.101 0.000 0.864 59 G HN 1.110 nan 8.290 nan 0.000 0.480 60 V N 1.211 120.919 119.914 -0.343 0.000 2.540 60 V HA 0.475 4.595 4.120 0.000 0.000 0.302 60 V C -0.756 175.109 176.094 -0.382 0.000 1.035 60 V CA -1.252 60.856 62.300 -0.321 0.000 0.873 60 V CB 1.789 33.403 31.823 -0.348 0.000 0.992 60 V HN 0.619 nan 8.190 nan 0.000 0.428 61 N N 2.539 121.079 118.700 -0.266 0.000 2.425 61 N HA 0.482 5.222 4.740 0.000 0.000 0.268 61 N C -1.365 173.873 175.510 -0.454 0.000 0.991 61 N CA -0.234 52.661 53.050 -0.259 0.000 0.931 61 N CB 1.270 39.699 38.487 -0.096 0.000 1.130 61 N HN 0.591 nan 8.380 nan 0.000 0.493 62 Y N 1.937 122.016 120.300 -0.369 0.000 2.341 62 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 62 Y C -0.408 175.258 175.900 -0.389 0.000 1.014 62 Y CA -0.652 57.322 58.100 -0.210 0.000 1.111 62 Y CB 0.981 39.382 38.460 -0.098 0.000 1.194 62 Y HN 0.332 nan 8.280 nan 0.000 0.462 63 F N 4.491 124.565 119.950 0.206 0.000 2.430 63 F HA 0.487 5.014 4.527 0.000 0.000 0.362 63 F C -0.910 174.989 175.800 0.165 0.000 1.103 63 F CA -0.978 57.119 58.000 0.162 0.000 1.045 63 F CB 0.666 39.724 39.000 0.097 0.000 1.276 63 F HN 0.143 nan 8.300 nan 0.000 0.444 64 L N 3.015 124.418 121.223 0.300 0.000 2.325 64 L HA 0.576 4.916 4.340 0.000 0.000 0.281 64 L C -0.920 176.058 176.870 0.180 0.000 1.004 64 L CA -0.922 54.065 54.840 0.244 0.000 0.823 64 L CB 1.535 43.738 42.059 0.239 0.000 1.236 64 L HN 0.296 nan 8.230 nan 0.000 0.415 65 D N 3.043 123.512 120.400 0.116 0.000 2.280 65 D HA 0.494 5.134 4.640 0.000 0.000 0.243 65 D C -0.397 175.917 176.300 0.024 0.000 1.129 65 D CA 0.034 54.056 54.000 0.036 0.000 0.848 65 D CB 2.328 43.157 40.800 0.049 0.000 1.107 65 D HN 0.085 nan 8.370 nan 0.000 0.471 66 V N 1.955 121.833 119.914 -0.060 0.000 2.823 66 V HA 0.311 4.431 4.120 0.000 0.000 0.312 66 V C 0.047 176.081 176.094 -0.101 0.000 1.072 66 V CA -0.935 61.349 62.300 -0.027 0.000 0.937 66 V CB 2.560 34.439 31.823 0.093 0.000 1.013 66 V HN 0.383 nan 8.190 nan 0.000 0.430 67 E N 2.371 122.493 120.200 -0.130 0.000 2.156 67 E HA 0.583 4.933 4.350 0.000 0.000 0.279 67 E C -1.749 174.684 176.600 -0.279 0.000 0.965 67 E CA -0.584 55.611 56.400 -0.341 0.000 0.789 67 E CB 1.587 31.063 29.700 -0.373 0.000 1.098 67 E HN 0.394 nan 8.360 nan 0.000 0.397 68 L N 2.242 123.284 121.223 -0.301 0.000 2.330 68 L HA 0.583 4.923 4.340 0.000 0.000 0.271 68 L C 0.474 177.208 176.870 -0.228 0.000 1.013 68 L CA -0.426 54.316 54.840 -0.164 0.000 0.816 68 L CB 1.989 44.033 42.059 -0.026 0.000 1.287 68 L HN 0.540 nan 8.230 nan 0.000 0.435 69 G N 0.405 109.113 108.800 -0.153 0.000 2.473 69 G HA2 0.588 4.548 3.960 0.000 0.000 0.321 69 G HA3 0.588 4.548 3.960 0.000 0.000 0.321 69 G C -1.157 173.804 174.900 0.103 0.000 1.200 69 G CA -0.690 44.301 45.100 -0.181 0.000 0.963 69 G HN 0.447 nan 8.290 nan 0.000 0.483 70 R N -0.124 120.383 120.500 0.012 0.000 2.357 70 R HA 0.465 4.805 4.340 0.000 0.000 0.296 70 R C 0.798 176.995 176.300 -0.171 0.000 1.052 70 R CA -0.096 55.944 56.100 -0.101 0.000 0.988 70 R CB 0.739 30.914 30.300 -0.209 0.000 1.025 70 R HN 0.696 nan 8.270 nan 0.000 0.469 71 T N -0.603 113.818 114.554 -0.222 0.000 2.898 71 T HA 0.228 4.578 4.350 0.000 0.000 0.283 71 T C 0.942 175.459 174.700 -0.305 0.000 1.059 71 T CA -0.482 61.461 62.100 -0.262 0.000 0.958 71 T CB 1.247 69.987 68.868 -0.214 0.000 1.594 71 T HN 0.442 nan 8.240 nan 0.000 0.598 72 T N -0.301 114.215 114.554 -0.063 0.000 3.015 72 T HA 0.217 4.567 4.350 0.000 0.000 0.250 72 T C 1.012 175.741 174.700 0.047 0.000 1.057 72 T CA -0.156 62.017 62.100 0.122 0.000 1.066 72 T CB -0.379 68.554 68.868 0.108 0.000 0.959 72 T HN 0.666 nan 8.240 nan 0.000 0.488 73 c N 2.571 121.158 118.600 -0.021 0.000 2.745 73 c HA 0.425 4.995 4.570 0.000 0.000 0.387 73 c C 1.155 175.240 174.090 -0.008 0.000 1.312 73 c CA -0.322 55.994 56.329 -0.021 0.000 2.204 73 c CB 0.116 42.598 42.510 -0.047 0.000 2.686 73 c HN 0.343 nan 8.230 nan 0.000 0.705 74 T N 0.902 115.453 114.554 -0.005 0.000 2.918 74 T HA 0.236 4.586 4.350 0.000 0.000 0.286 74 T C 0.775 175.470 174.700 -0.008 0.000 1.026 74 T CA -0.672 61.428 62.100 0.001 0.000 1.031 74 T CB 1.386 70.258 68.868 0.007 0.000 1.046 74 T HN 0.582 nan 8.240 nan 0.000 0.479 75 K N 0.595 120.992 120.400 -0.005 0.000 2.439 75 K HA -0.055 4.265 4.320 0.000 0.000 0.197 75 K C 2.273 178.868 176.600 -0.009 0.000 1.041 75 K CA 1.057 57.339 56.287 -0.009 0.000 0.970 75 K CB -0.083 32.414 32.500 -0.006 0.000 0.773 75 K HN 0.740 nan 8.250 nan 0.000 0.479 76 T N -0.546 114.005 114.554 -0.005 0.000 2.781 76 T HA -0.170 4.180 4.350 0.000 0.000 0.252 76 T C 1.094 175.788 174.700 -0.009 0.000 1.039 76 T CA -0.030 62.066 62.100 -0.005 0.000 1.147 76 T CB -0.417 68.450 68.868 -0.002 0.000 0.865 76 T HN 0.303 nan 8.240 nan 0.000 0.423 77 Q N 2.676 122.470 119.800 -0.009 0.000 2.286 77 Q HA 0.121 4.462 4.340 0.000 0.000 0.290 77 Q C -1.969 174.021 176.000 -0.016 0.000 1.049 77 Q CA -1.124 54.672 55.803 -0.012 0.000 0.923 77 Q CB 0.560 29.291 28.738 -0.011 0.000 1.183 77 Q HN 0.234 nan 8.270 nan 0.000 0.383 78 P HA -0.068 nan 4.420 nan 0.000 0.221 78 P C -0.006 177.280 177.300 -0.023 0.000 1.155 78 P CA 0.547 63.635 63.100 -0.019 0.000 0.812 78 P CB 0.191 31.881 31.700 -0.017 0.000 0.801 79 N N 1.267 119.954 118.700 -0.021 0.000 2.543 79 N HA -0.010 4.730 4.740 0.000 0.000 0.289 79 N C 0.033 175.524 175.510 -0.031 0.000 1.223 79 N CA 0.311 53.347 53.050 -0.024 0.000 1.080 79 N CB -0.532 37.943 38.487 -0.021 0.000 1.450 79 N HN 0.148 nan 8.380 nan 0.000 0.501 80 L N 1.574 122.775 121.223 -0.036 0.000 2.928 80 L HA 0.092 4.432 4.340 0.000 0.000 0.236 80 L C 0.960 177.800 176.870 -0.050 0.000 1.290 80 L CA -0.324 54.488 54.840 -0.046 0.000 1.099 80 L CB 0.062 42.092 42.059 -0.047 0.000 1.437 80 L HN 0.200 nan 8.230 nan 0.000 0.493 81 D N 0.796 121.169 120.400 -0.044 0.000 2.106 81 D HA -0.073 4.567 4.640 0.000 0.000 0.194 81 D C 0.802 177.068 176.300 -0.056 0.000 0.988 81 D CA 1.440 55.413 54.000 -0.043 0.000 0.845 81 D CB 0.296 41.075 40.800 -0.035 0.000 0.990 81 D HN 0.167 nan 8.370 nan 0.000 0.448 82 N N -1.187 117.478 118.700 -0.059 0.000 2.336 82 N HA 0.250 4.990 4.740 0.000 0.000 0.290 82 N C -1.651 173.804 175.510 -0.091 0.000 1.058 82 N CA -0.393 52.609 53.050 -0.080 0.000 0.865 82 N CB 1.930 40.374 38.487 -0.072 0.000 1.581 82 N HN 0.068 nan 8.380 nan 0.000 0.480 83 c N 3.198 121.714 118.600 -0.139 0.000 2.521 83 c HA 0.411 4.981 4.570 0.000 0.000 0.291 83 c C -2.117 171.814 174.090 -0.264 0.000 1.074 83 c CA -1.474 54.757 56.329 -0.163 0.000 1.495 83 c CB 0.013 42.421 42.510 -0.171 0.000 1.862 83 c HN 0.520 nan 8.230 nan 0.000 0.418 84 P HA 0.185 nan 4.420 nan 0.000 0.270 84 P C -0.169 176.990 177.300 -0.235 0.000 1.223 84 P CA -0.056 62.923 63.100 -0.201 0.000 0.785 84 P CB 0.422 32.093 31.700 -0.049 0.000 0.923 85 F N -0.526 119.417 119.950 -0.011 0.000 2.426 85 F HA 0.143 4.670 4.527 0.000 0.000 0.309 85 F C 1.773 177.603 175.800 0.050 0.000 1.246 85 F CA 0.236 58.213 58.000 -0.038 0.000 1.229 85 F CB -0.371 38.604 39.000 -0.043 0.000 1.255 85 F HN 0.315 nan 8.300 nan 0.000 0.558 86 H N 0.940 120.109 119.070 0.165 0.000 2.852 86 H HA -0.022 4.534 4.556 0.000 0.000 0.362 86 H C 0.303 175.657 175.328 0.044 0.000 1.122 86 H CA -0.195 55.888 56.048 0.058 0.000 1.419 86 H CB 0.796 30.563 29.762 0.008 0.000 1.401 86 H HN 0.556 nan 8.280 nan 0.000 0.609 87 D N 1.838 122.304 120.400 0.111 0.000 2.196 87 D HA -0.092 4.548 4.640 0.000 0.000 0.228 87 D C 0.137 176.452 176.300 0.026 0.000 1.028 87 D CA 0.787 54.813 54.000 0.043 0.000 0.924 87 D CB -0.034 40.764 40.800 -0.002 0.000 1.025 87 D HN 0.601 nan 8.370 nan 0.000 0.438 88 Q N 1.758 121.544 119.800 -0.023 0.000 2.271 88 Q HA 0.104 4.444 4.340 0.000 0.000 0.273 88 Q C -1.984 174.029 176.000 0.022 0.000 1.051 88 Q CA -1.260 54.560 55.803 0.029 0.000 0.901 88 Q CB 0.842 29.648 28.738 0.115 0.000 1.174 88 Q HN 0.011 nan 8.270 nan 0.000 0.385 89 P HA -0.272 nan 4.420 nan 0.000 0.221 89 P C 0.576 177.937 177.300 0.101 0.000 1.142 89 P CA 1.513 64.662 63.100 0.082 0.000 0.804 89 P CB -0.021 31.730 31.700 0.085 0.000 0.756 90 H N -2.931 116.151 119.070 0.019 0.000 2.648 90 H HA 0.231 4.787 4.556 0.000 0.000 0.265 90 H C 1.477 176.826 175.328 0.036 0.000 0.961 90 H CA 0.197 56.258 56.048 0.022 0.000 1.185 90 H CB -0.515 29.251 29.762 0.008 0.000 1.449 90 H HN 0.181 nan 8.280 nan 0.000 0.523 91 L N 1.339 122.216 121.223 -0.577 0.000 2.556 91 L HA 0.125 4.465 4.340 0.000 0.000 0.226 91 L C 0.526 177.494 176.870 0.163 0.000 1.089 91 L CA -0.050 54.589 54.840 -0.336 0.000 0.864 91 L CB 0.219 41.877 42.059 -0.668 0.000 1.067 91 L HN 0.139 nan 8.230 nan 0.000 0.477 92 K N 1.492 121.953 120.400 0.101 0.000 2.339 92 K HA 0.282 4.602 4.320 0.000 0.000 0.286 92 K C -0.256 176.378 176.600 0.057 0.000 1.050 92 K CA -0.292 56.074 56.287 0.132 0.000 0.956 92 K CB 1.490 34.042 32.500 0.086 0.000 0.990 92 K HN 0.001 nan 8.250 nan 0.000 0.475 93 R N 2.276 122.787 120.500 0.020 0.000 2.807 93 R HA 0.336 4.676 4.340 0.000 0.000 0.276 93 R C -1.504 174.766 176.300 -0.050 0.000 0.979 93 R CA -0.850 55.250 56.100 -0.001 0.000 0.928 93 R CB 1.988 32.292 30.300 0.007 0.000 1.191 93 R HN 0.842 nan 8.270 nan 0.000 0.471 94 K N 2.087 122.455 120.400 -0.054 0.000 2.553 94 K HA 0.540 4.860 4.320 0.000 0.000 0.250 94 K C -2.141 174.377 176.600 -0.138 0.000 0.953 94 K CA -0.457 55.742 56.287 -0.148 0.000 0.800 94 K CB 2.116 34.502 32.500 -0.189 0.000 1.243 94 K HN 0.686 nan 8.250 nan 0.000 0.435 95 A N 3.546 126.223 122.820 -0.240 0.000 2.413 95 A HA 0.817 5.137 4.320 0.000 0.000 0.307 95 A C -1.592 175.770 177.584 -0.369 0.000 1.087 95 A CA -0.659 51.300 52.037 -0.131 0.000 0.750 95 A CB 0.630 19.610 19.000 -0.033 0.000 1.296 95 A HN 0.492 nan 8.150 nan 0.000 0.423 96 F N 0.302 120.204 119.950 -0.079 0.000 2.458 96 F HA 0.630 5.157 4.527 0.000 0.000 0.336 96 F C 0.132 175.829 175.800 -0.172 0.000 1.114 96 F CA -0.762 57.173 58.000 -0.109 0.000 0.987 96 F CB 1.815 40.764 39.000 -0.085 0.000 1.130 96 F HN 0.553 nan 8.300 nan 0.000 0.458 97 c N 0.623 119.129 118.600 -0.157 0.000 2.797 97 c HA 0.655 5.225 4.570 0.000 0.000 0.306 97 c C -0.407 173.399 174.090 -0.472 0.000 1.207 97 c CA -1.100 54.986 56.329 -0.406 0.000 1.507 97 c CB 1.856 43.818 42.510 -0.913 0.000 2.028 97 c HN 0.780 nan 8.230 nan 0.000 0.475 98 S N 1.507 117.000 115.700 -0.345 0.000 2.532 98 S HA 0.631 5.101 4.470 0.000 0.000 0.318 98 S C -0.701 173.817 174.600 -0.136 0.000 1.083 98 S CA -0.252 57.846 58.200 -0.170 0.000 1.131 98 S CB -0.158 63.030 63.200 -0.020 0.000 0.973 98 S HN 0.450 nan 8.310 nan 0.000 0.468 99 F N 2.191 122.183 119.950 0.071 0.000 2.378 99 F HA 0.543 5.070 4.527 0.000 0.000 0.325 99 F C 0.687 176.510 175.800 0.039 0.000 1.097 99 F CA -1.028 56.997 58.000 0.042 0.000 1.079 99 F CB 0.845 39.858 39.000 0.021 0.000 1.240 99 F HN 0.366 nan 8.300 nan 0.000 0.519 100 Q N 2.168 122.088 119.800 0.200 0.000 2.294 100 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 100 Q C -2.037 173.938 176.000 -0.042 0.000 0.992 100 Q CA -0.511 55.279 55.803 -0.022 0.000 0.747 100 Q CB 1.115 29.842 28.738 -0.018 0.000 1.262 100 Q HN 0.551 nan 8.270 nan 0.000 0.452 101 I N 3.587 124.111 120.570 -0.075 0.000 2.406 101 I HA 0.265 4.435 4.170 0.000 0.000 0.290 101 I C -1.089 175.043 176.117 0.025 0.000 0.999 101 I CA -0.632 60.663 61.300 -0.008 0.000 1.124 101 I CB 1.330 39.324 38.000 -0.011 0.000 1.289 101 I HN 0.548 nan 8.210 nan 0.000 0.441 102 Y N 6.561 126.823 120.300 -0.062 0.000 2.454 102 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 102 Y C 0.004 175.890 175.900 -0.023 0.000 0.970 102 Y CA -0.546 57.523 58.100 -0.051 0.000 1.204 102 Y CB 0.453 38.877 38.460 -0.060 0.000 1.122 102 Y HN 0.719 nan 8.280 nan 0.000 0.514 103 A N 4.333 126.855 122.820 -0.495 0.000 2.322 103 A HA 0.801 5.121 4.320 0.000 0.000 0.327 103 A C -1.347 175.886 177.584 -0.586 0.000 1.134 103 A CA -0.615 51.203 52.037 -0.366 0.000 0.831 103 A CB 1.742 20.680 19.000 -0.104 0.000 1.288 103 A HN 0.954 nan 8.150 nan 0.000 0.472 104 V N 2.645 122.326 119.914 -0.389 0.000 2.944 104 V HA 0.288 4.408 4.120 0.000 0.000 0.259 104 V C -2.274 173.532 176.094 -0.481 0.000 0.849 104 V CA -1.107 60.951 62.300 -0.403 0.000 0.976 104 V CB 0.882 32.472 31.823 -0.389 0.000 0.997 104 V HN 0.705 nan 8.190 nan 0.000 0.498 105 P HA -0.268 nan 4.420 nan 0.000 0.220 105 P C 1.638 178.826 177.300 -0.186 0.000 0.849 105 P CA 3.230 66.250 63.100 -0.133 0.000 1.048 105 P CB -0.274 31.455 31.700 0.047 0.000 0.727 106 W N -0.054 121.241 121.300 -0.008 0.000 2.308 106 W HA -0.212 4.448 4.660 0.000 0.000 0.301 106 W C 1.637 178.157 176.519 0.002 0.000 1.220 106 W CA 1.498 58.841 57.345 -0.002 0.000 1.240 106 W CB -2.050 27.411 29.460 0.001 0.000 1.142 106 W HN 0.221 nan 8.180 nan 0.000 0.521 107 Q N 0.695 119.886 119.800 -1.016 0.000 2.488 107 Q HA 0.128 4.468 4.340 0.000 0.000 0.211 107 Q C 1.758 177.552 176.000 -0.344 0.000 0.967 107 Q CA 0.982 56.335 55.803 -0.750 0.000 0.926 107 Q CB -0.594 27.492 28.738 -1.087 0.000 0.992 107 Q HN 0.469 nan 8.270 nan 0.000 0.506 108 G N 1.530 110.165 108.800 -0.275 0.000 2.283 108 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 108 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 108 G C 0.114 174.924 174.900 -0.149 0.000 1.029 108 G CA 0.779 45.787 45.100 -0.153 0.000 0.840 108 G HN 0.459 nan 8.290 nan 0.000 0.505 109 T N -3.150 111.288 114.554 -0.193 0.000 2.916 109 T HA 0.826 5.176 4.350 0.000 0.000 0.292 109 T C -0.310 174.319 174.700 -0.118 0.000 1.064 109 T CA -0.958 61.060 62.100 -0.137 0.000 1.011 109 T CB 2.630 71.422 68.868 -0.126 0.000 1.152 109 T HN 0.342 nan 8.240 nan 0.000 0.510 110 M N 1.144 120.698 119.600 -0.077 0.000 2.446 110 M HA 0.508 4.988 4.480 0.000 0.000 0.294 110 M C -1.266 175.025 176.300 -0.017 0.000 1.158 110 M CA -0.538 54.727 55.300 -0.058 0.000 0.899 110 M CB 3.009 35.556 32.600 -0.088 0.000 1.687 110 M HN 0.806 nan 8.290 nan 0.000 0.455 111 T N 3.025 117.596 114.554 0.029 0.000 2.881 111 T HA 0.359 4.709 4.350 0.000 0.000 0.290 111 T C -1.147 173.566 174.700 0.021 0.000 1.000 111 T CA -0.530 61.591 62.100 0.034 0.000 0.978 111 T CB 1.634 70.549 68.868 0.078 0.000 0.997 111 T HN 0.446 nan 8.240 nan 0.000 0.443 112 L N 4.079 125.295 121.223 -0.011 0.000 2.395 112 L HA 0.367 4.707 4.340 0.000 0.000 0.268 112 L C 1.374 178.255 176.870 0.019 0.000 1.223 112 L CA 0.541 55.374 54.840 -0.012 0.000 1.093 112 L CB -0.939 41.096 42.059 -0.040 0.000 1.349 112 L HN 0.704 nan 8.230 nan 0.000 0.427 113 S N 2.853 118.571 115.700 0.030 0.000 2.370 113 S HA -0.117 4.353 4.470 0.000 0.000 0.226 113 S C 0.761 175.381 174.600 0.035 0.000 1.033 113 S CA 1.362 59.576 58.200 0.022 0.000 1.011 113 S CB 0.078 63.288 63.200 0.017 0.000 0.852 113 S HN 0.624 nan 8.310 nan 0.000 0.457 114 K N 0.129 120.565 120.400 0.061 0.000 2.543 114 K HA 0.376 4.696 4.320 0.000 0.000 0.255 114 K C -1.705 174.978 176.600 0.138 0.000 0.934 114 K CA -0.302 56.035 56.287 0.083 0.000 0.810 114 K CB 1.967 34.515 32.500 0.079 0.000 1.315 114 K HN 0.004 nan 8.250 nan 0.000 0.433 115 S N 2.143 117.931 115.700 0.147 0.000 2.733 115 S HA 0.512 4.982 4.470 0.000 0.000 0.294 115 S C -1.404 173.258 174.600 0.102 0.000 1.149 115 S CA -0.403 57.928 58.200 0.218 0.000 1.034 115 S CB 1.585 64.981 63.200 0.327 0.000 1.015 115 S HN 0.463 nan 8.310 nan 0.000 0.486 116 T N 4.551 119.122 114.554 0.028 0.000 2.791 116 T HA 0.589 4.939 4.350 0.000 0.000 0.288 116 T C -0.850 173.819 174.700 -0.052 0.000 0.999 116 T CA -0.340 61.760 62.100 0.000 0.000 0.952 116 T CB 0.286 69.157 68.868 0.004 0.000 0.938 116 T HN 0.780 nan 8.240 nan 0.000 0.444 117 c N 3.012 121.601 118.600 -0.019 0.000 2.563 117 c HA 0.645 5.215 4.570 0.000 0.000 0.314 117 c C -0.136 173.968 174.090 0.023 0.000 1.199 117 c CA -0.927 55.391 56.329 -0.020 0.000 1.564 117 c CB 1.670 44.175 42.510 -0.008 0.000 2.173 117 c HN 0.829 nan 8.230 nan 0.000 0.485 118 Q N 1.467 121.304 119.800 0.060 0.000 2.330 118 Q HA 0.431 4.771 4.340 0.000 0.000 0.269 118 Q C -1.252 174.834 176.000 0.144 0.000 1.022 118 Q CA -0.303 55.543 55.803 0.072 0.000 0.796 118 Q CB 1.231 29.987 28.738 0.030 0.000 1.271 118 Q HN 0.669 nan 8.270 nan 0.000 0.450 119 D N 1.342 121.803 120.400 0.102 0.000 2.294 119 D HA 0.749 5.389 4.640 0.000 0.000 0.250 119 D C -0.738 175.645 176.300 0.138 0.000 1.058 119 D CA -0.139 53.933 54.000 0.119 0.000 0.950 119 D CB 1.636 42.476 40.800 0.068 0.000 1.158 119 D HN 0.601 nan 8.370 nan 0.000 0.453 120 A N 0.000 122.922 122.820 0.170 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.127 52.037 0.150 0.000 0.836 120 A CB 0.000 19.124 19.000 0.206 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486