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 2itc_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.605 174.600 0.008 0.000 1.055 22 S CA 0.000 58.212 58.200 0.020 0.000 1.107 22 S CB 0.000 63.205 63.200 0.009 0.000 0.593 23 A N 1.473 124.299 122.820 0.010 0.000 2.406 23 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 23 A C 1.360 178.786 177.584 -0.262 0.000 1.082 23 A CA -0.210 51.730 52.037 -0.162 0.000 0.786 23 A CB -0.096 18.691 19.000 -0.356 0.000 1.029 23 A HN 1.084 nan 8.150 nan 0.000 0.495 24 L N 1.329 122.410 121.223 -0.237 0.000 1.956 24 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 24 L C 2.485 179.227 176.870 -0.212 0.000 1.073 24 L CA 3.323 58.066 54.840 -0.162 0.000 0.762 24 L CB -1.382 40.630 42.059 -0.078 0.000 0.889 24 L HN 0.978 nan 8.230 nan 0.000 0.433 25 H N -3.458 115.483 119.070 -0.215 0.000 2.431 25 H HA -0.237 4.319 4.556 -0.000 0.000 0.297 25 H C 1.821 176.985 175.328 -0.274 0.000 1.115 25 H CA 2.009 57.863 56.048 -0.323 0.000 1.277 25 H CB -1.384 28.067 29.762 -0.520 0.000 1.372 25 H HN 0.583 nan 8.280 nan 0.000 0.516 26 W N 1.144 122.269 121.300 -0.293 0.000 2.453 26 W HA 0.134 4.794 4.660 0.000 0.000 0.289 26 W C 2.557 178.997 176.519 -0.131 0.000 1.215 26 W CA 0.022 57.262 57.345 -0.176 0.000 1.297 26 W CB 0.142 29.452 29.460 -0.250 0.000 1.113 26 W HN 0.054 nan 8.180 nan 0.000 0.551 27 R N 0.329 120.878 120.500 0.082 0.000 2.062 27 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 27 R C 2.408 178.717 176.300 0.015 0.000 1.128 27 R CA 1.377 57.495 56.100 0.031 0.000 0.960 27 R CB -0.911 29.385 30.300 -0.006 0.000 0.855 27 R HN 0.115 nan 8.270 nan 0.000 0.432 28 A N 1.631 124.450 122.820 -0.002 0.000 1.865 28 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 28 A C 2.427 180.011 177.584 0.000 0.000 1.191 28 A CA 1.881 53.913 52.037 -0.010 0.000 0.623 28 A CB -0.844 18.144 19.000 -0.021 0.000 0.826 28 A HN 0.401 nan 8.150 nan 0.000 0.444 29 A N -0.519 122.319 122.820 0.030 0.000 1.873 29 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 29 A C 2.515 180.109 177.584 0.016 0.000 1.193 29 A CA 2.363 54.423 52.037 0.039 0.000 0.629 29 A CB -1.643 17.437 19.000 0.133 0.000 0.826 29 A HN 0.885 nan 8.150 nan 0.000 0.447 30 G N -0.610 108.212 108.800 0.036 0.000 2.491 30 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 30 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 30 G C 1.821 176.709 174.900 -0.020 0.000 1.180 30 G CA 2.012 47.114 45.100 0.003 0.000 0.774 30 G HN 0.947 nan 8.290 nan 0.000 0.562 31 A N 1.318 124.128 122.820 -0.017 0.000 1.873 31 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 31 A C 2.885 180.444 177.584 -0.042 0.000 1.193 31 A CA 2.890 54.911 52.037 -0.027 0.000 0.629 31 A CB -1.089 17.897 19.000 -0.023 0.000 0.826 31 A HN 1.060 nan 8.150 nan 0.000 0.447 32 A N -1.258 121.533 122.820 -0.050 0.000 1.948 32 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 32 A C 2.307 179.827 177.584 -0.107 0.000 1.177 32 A CA 2.493 54.483 52.037 -0.078 0.000 0.636 32 A CB -1.318 17.628 19.000 -0.089 0.000 0.815 32 A HN 0.488 nan 8.150 nan 0.000 0.449 33 T N -0.433 114.062 114.554 -0.100 0.000 2.701 33 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 33 T C 1.905 176.558 174.700 -0.078 0.000 1.040 33 T CA 1.567 63.601 62.100 -0.111 0.000 1.147 33 T CB -0.533 68.287 68.868 -0.080 0.000 0.865 33 T HN 0.164 nan 8.240 nan 0.000 0.426 34 V N 1.643 121.524 119.914 -0.055 0.000 2.287 34 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 34 V C 2.444 178.512 176.094 -0.043 0.000 1.053 34 V CA 1.440 63.715 62.300 -0.042 0.000 1.027 34 V CB -0.739 31.064 31.823 -0.034 0.000 0.646 34 V HN 0.302 nan 8.190 nan 0.000 0.447 35 L N -0.431 120.762 121.223 -0.049 0.000 2.046 35 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 35 L C 2.203 179.042 176.870 -0.051 0.000 1.077 35 L CA 1.872 56.685 54.840 -0.045 0.000 0.747 35 L CB -0.702 41.330 42.059 -0.045 0.000 0.896 35 L HN 0.305 nan 8.230 nan 0.000 0.432 36 L N -1.169 120.007 121.223 -0.077 0.000 1.989 36 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 36 L C 2.414 179.253 176.870 -0.052 0.000 1.071 36 L CA 1.984 56.772 54.840 -0.087 0.000 0.749 36 L CB -0.784 41.180 42.059 -0.159 0.000 0.890 36 L HN 0.123 nan 8.230 nan 0.000 0.431 37 V N -0.028 119.860 119.914 -0.044 0.000 2.324 37 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 37 V C 2.524 178.614 176.094 -0.006 0.000 1.060 37 V CA 2.282 64.571 62.300 -0.017 0.000 1.042 37 V CB -0.638 31.176 31.823 -0.015 0.000 0.650 37 V HN 0.462 nan 8.190 nan 0.000 0.450 38 I N -0.462 120.100 120.570 -0.014 0.000 2.179 38 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 38 I C 2.404 178.524 176.117 0.005 0.000 1.088 38 I CA 1.274 62.569 61.300 -0.008 0.000 1.357 38 I CB -0.448 37.542 38.000 -0.016 0.000 1.051 38 I HN 0.142 nan 8.210 nan 0.000 0.409 39 V N 1.208 121.121 119.914 -0.001 0.000 2.392 39 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 39 V C 2.411 178.522 176.094 0.028 0.000 1.059 39 V CA 1.628 63.935 62.300 0.012 0.000 1.051 39 V CB -0.492 31.327 31.823 -0.006 0.000 0.658 39 V HN 0.361 nan 8.190 nan 0.000 0.455 40 L N -0.915 120.318 121.223 0.016 0.000 1.989 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 40 L C 2.431 179.351 176.870 0.083 0.000 1.071 40 L CA 1.693 56.552 54.840 0.031 0.000 0.749 40 L CB -0.586 41.489 42.059 0.027 0.000 0.890 40 L HN 0.300 nan 8.230 nan 0.000 0.431 41 L N -0.396 120.870 121.223 0.072 0.000 1.976 41 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 41 L C 2.908 179.855 176.870 0.127 0.000 1.071 41 L CA 1.409 56.303 54.840 0.090 0.000 0.746 41 L CB -0.861 41.223 42.059 0.040 0.000 0.890 41 L HN 0.253 nan 8.230 nan 0.000 0.432 42 A N 0.323 123.200 122.820 0.096 0.000 1.940 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 42 A C 2.385 180.100 177.584 0.218 0.000 1.176 42 A CA 1.796 53.912 52.037 0.132 0.000 0.631 42 A CB -1.300 17.747 19.000 0.078 0.000 0.814 42 A HN 0.489 nan 8.150 nan 0.000 0.446 43 G N -0.639 108.273 108.800 0.186 0.000 2.459 43 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 43 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 43 G C 1.848 176.953 174.900 0.342 0.000 1.183 43 G CA 1.335 46.579 45.100 0.239 0.000 0.776 43 G HN 0.484 nan 8.290 nan 0.000 0.552 44 S N -0.098 115.801 115.700 0.331 0.000 2.359 44 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 44 S C 1.945 176.780 174.600 0.391 0.000 1.038 44 S CA 1.570 60.001 58.200 0.385 0.000 1.051 44 S CB -0.598 62.808 63.200 0.343 0.000 0.944 44 S HN 0.507 nan 8.310 nan 0.000 0.433 45 Y N 2.308 122.764 120.300 0.261 0.000 2.030 45 Y HA -0.220 4.330 4.550 -0.000 0.000 0.274 45 Y C 2.075 178.114 175.900 0.232 0.000 1.153 45 Y CA 1.643 59.907 58.100 0.274 0.000 1.115 45 Y CB -0.694 37.830 38.460 0.105 0.000 0.969 45 Y HN 0.142 nan 8.280 nan 0.000 0.488 46 L N -0.207 121.173 121.223 0.262 0.000 2.013 46 L HA -0.323 4.017 4.340 -0.000 0.000 0.212 46 L C 2.814 179.719 176.870 0.058 0.000 1.073 46 L CA 1.354 56.268 54.840 0.123 0.000 0.753 46 L CB -1.203 40.973 42.059 0.195 0.000 0.890 46 L HN 0.436 nan 8.230 nan 0.000 0.432 47 A N -0.299 122.595 122.820 0.123 0.000 1.892 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 47 A C 2.321 179.848 177.584 -0.095 0.000 1.188 47 A CA 2.148 54.195 52.037 0.017 0.000 0.631 47 A CB -0.910 18.099 19.000 0.015 0.000 0.822 47 A HN 0.228 nan 8.150 nan 0.000 0.447 48 V N -0.483 119.374 119.914 -0.094 0.000 2.343 48 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 48 V C 2.472 178.461 176.094 -0.175 0.000 1.051 48 V CA 1.867 64.049 62.300 -0.196 0.000 1.036 48 V CB -0.800 30.808 31.823 -0.359 0.000 0.654 48 V HN 0.570 nan 8.190 nan 0.000 0.451 49 L N 0.728 121.844 121.223 -0.178 0.000 2.042 49 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 49 L C 2.370 179.198 176.870 -0.069 0.000 1.076 49 L CA 2.479 57.221 54.840 -0.163 0.000 0.749 49 L CB -0.818 41.101 42.059 -0.233 0.000 0.893 49 L HN 0.252 nan 8.230 nan 0.000 0.432 50 A N -1.479 121.325 122.820 -0.026 0.000 1.898 50 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 50 A C 2.117 179.704 177.584 0.006 0.000 1.183 50 A CA 1.076 53.146 52.037 0.054 0.000 0.622 50 A CB -0.394 18.683 19.000 0.128 0.000 0.824 50 A HN 0.454 nan 8.150 nan 0.000 0.444 51 E N 0.550 120.711 120.200 -0.064 0.000 2.107 51 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 51 E C 0.614 177.158 176.600 -0.094 0.000 0.982 51 E CA 0.251 56.590 56.400 -0.101 0.000 0.809 51 E CB -0.239 29.354 29.700 -0.178 0.000 0.756 51 E HN 0.502 nan 8.360 nan 0.000 0.459 52 R N -0.218 120.224 120.500 -0.098 0.000 2.679 52 R HA 0.154 4.494 4.340 -0.000 0.000 0.268 52 R C 1.161 177.429 176.300 -0.053 0.000 1.044 52 R CA 0.907 56.956 56.100 -0.085 0.000 1.105 52 R CB 0.248 30.493 30.300 -0.091 0.000 0.989 52 R HN 0.327 nan 8.270 nan 0.000 0.447 53 G N 0.440 109.212 108.800 -0.046 0.000 2.258 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 53 G C 0.005 174.886 174.900 -0.030 0.000 1.006 53 G CA -0.043 45.040 45.100 -0.029 0.000 0.620 53 G HN 0.842 nan 8.290 nan 0.000 0.511 54 A N 1.547 124.342 122.820 -0.042 0.000 2.279 54 A HA 0.723 5.043 4.320 -0.000 0.000 0.306 54 A C -1.903 175.652 177.584 -0.049 0.000 1.300 54 A CA -1.107 50.905 52.037 -0.043 0.000 0.925 54 A CB 0.419 19.390 19.000 -0.050 0.000 1.152 54 A HN 0.152 nan 8.150 nan 0.000 0.544 55 P HA 0.221 nan 4.420 nan 0.000 0.262 55 P C 1.124 178.398 177.300 -0.044 0.000 1.182 55 P CA 1.957 65.035 63.100 -0.038 0.000 0.761 55 P CB 0.634 32.317 31.700 -0.028 0.000 0.795 56 G N 1.964 110.734 108.800 -0.050 0.000 2.179 56 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 56 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 56 G C 0.449 175.297 174.900 -0.087 0.000 0.977 56 G CA -0.044 45.022 45.100 -0.057 0.000 0.641 56 G HN 0.856 nan 8.290 nan 0.000 0.533 57 A N -0.475 122.286 122.820 -0.098 0.000 2.407 57 A HA 0.694 5.014 4.320 -0.000 0.000 0.248 57 A C 0.996 178.485 177.584 -0.159 0.000 1.082 57 A CA 0.962 52.915 52.037 -0.140 0.000 0.785 57 A CB 0.423 19.343 19.000 -0.134 0.000 1.020 57 A HN 0.484 nan 8.150 nan 0.000 0.489 58 Q N 0.558 120.230 119.800 -0.214 0.000 2.214 58 Q HA 0.145 4.485 4.340 -0.000 0.000 0.229 58 Q C -0.083 175.791 176.000 -0.210 0.000 0.835 58 Q CA -0.214 55.474 55.803 -0.192 0.000 0.953 58 Q CB 0.402 29.019 28.738 -0.202 0.000 1.131 58 Q HN 0.595 nan 8.270 nan 0.000 0.501 59 L N 2.215 123.270 121.223 -0.281 0.000 2.955 59 L HA 0.173 4.513 4.340 -0.000 0.000 0.238 59 L C 0.560 177.273 176.870 -0.261 0.000 1.359 59 L CA 0.516 55.157 54.840 -0.331 0.000 1.214 59 L CB -0.229 41.501 42.059 -0.550 0.000 1.600 59 L HN 0.206 nan 8.230 nan 0.000 0.442 60 I N -2.591 117.855 120.570 -0.206 0.000 3.927 60 I HA 0.358 4.528 4.170 -0.000 0.000 0.332 60 I C 0.100 176.059 176.117 -0.264 0.000 1.485 60 I CA -0.104 61.066 61.300 -0.217 0.000 1.131 60 I CB 0.097 37.995 38.000 -0.169 0.000 1.092 60 I HN 0.261 nan 8.210 nan 0.000 0.410 61 T N -3.984 110.419 114.554 -0.251 0.000 2.912 61 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 61 T C 0.398 174.952 174.700 -0.243 0.000 1.052 61 T CA -0.541 61.379 62.100 -0.300 0.000 0.996 61 T CB 1.293 70.083 68.868 -0.130 0.000 1.070 61 T HN 0.182 nan 8.240 nan 0.000 0.465 62 Y N 1.466 121.800 120.300 0.057 0.000 2.114 62 Y HA -0.038 4.512 4.550 -0.000 0.000 0.282 62 Y C -0.613 175.362 175.900 0.124 0.000 1.165 62 Y CA 1.738 59.896 58.100 0.097 0.000 1.148 62 Y CB -2.030 36.493 38.460 0.105 0.000 0.972 62 Y HN 0.520 nan 8.280 nan 0.000 0.504 63 P HA -0.232 nan 4.420 nan 0.000 0.214 63 P C 1.138 178.572 177.300 0.224 0.000 1.163 63 P CA 2.374 65.592 63.100 0.197 0.000 0.889 63 P CB -0.172 31.607 31.700 0.133 0.000 0.790 64 R N -0.263 120.353 120.500 0.194 0.000 2.148 64 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 64 R C 2.096 178.606 176.300 0.349 0.000 1.088 64 R CA 1.398 57.668 56.100 0.283 0.000 0.985 64 R CB -1.415 29.008 30.300 0.205 0.000 0.880 64 R HN 0.019 nan 8.270 nan 0.000 0.451 65 A N 1.867 124.842 122.820 0.259 0.000 1.972 65 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 65 A C 2.119 179.971 177.584 0.446 0.000 1.169 65 A CA 1.139 53.370 52.037 0.323 0.000 0.635 65 A CB -0.336 18.795 19.000 0.219 0.000 0.810 65 A HN 0.339 nan 8.150 nan 0.000 0.446 66 L N -1.175 120.268 121.223 0.366 0.000 2.179 66 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 66 L C 2.112 179.188 176.870 0.343 0.000 1.096 66 L CA 1.600 56.629 54.840 0.315 0.000 0.779 66 L CB -0.671 41.547 42.059 0.264 0.000 0.922 66 L HN 0.712 nan 8.230 nan 0.000 0.443 67 W N -1.101 120.313 121.300 0.191 0.000 2.418 67 W HA -0.251 4.409 4.660 0.000 0.000 0.292 67 W C 2.078 178.714 176.519 0.195 0.000 1.213 67 W CA 0.822 58.267 57.345 0.167 0.000 1.283 67 W CB -0.622 28.933 29.460 0.159 0.000 1.119 67 W HN 0.432 nan 8.180 nan 0.000 0.542 68 W N 2.898 124.192 121.300 -0.011 0.000 2.363 68 W HA -0.238 4.422 4.660 -0.000 0.000 0.296 68 W C 2.775 179.225 176.519 -0.115 0.000 1.212 68 W CA 3.414 60.674 57.345 -0.142 0.000 1.260 68 W CB -0.680 28.773 29.460 -0.010 0.000 1.131 68 W HN -0.066 nan 8.180 nan 0.000 0.530 69 S N -0.530 115.031 115.700 -0.232 0.000 2.406 69 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 69 S C 1.766 176.143 174.600 -0.372 0.000 1.020 69 S CA 1.411 59.316 58.200 -0.491 0.000 0.965 69 S CB -0.948 62.195 63.200 -0.096 0.000 0.798 69 S HN 0.116 nan 8.310 nan 0.000 0.488 70 V N 3.742 123.524 119.914 -0.219 0.000 2.270 70 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 70 V C 2.879 178.793 176.094 -0.301 0.000 1.043 70 V CA 2.134 64.340 62.300 -0.157 0.000 1.014 70 V CB -0.982 30.841 31.823 0.000 0.000 0.645 70 V HN 0.756 nan 8.190 nan 0.000 0.447 71 E N -0.109 119.774 120.200 -0.529 0.000 2.153 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 71 E C 2.011 178.336 176.600 -0.457 0.000 0.988 71 E CA 1.774 57.837 56.400 -0.563 0.000 0.811 71 E CB -0.658 28.581 29.700 -0.768 0.000 0.746 71 E HN 0.528 nan 8.360 nan 0.000 0.466 72 T N 1.155 115.376 114.554 -0.556 0.000 2.777 72 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 72 T C 2.073 176.591 174.700 -0.303 0.000 1.040 72 T CA 1.414 63.209 62.100 -0.508 0.000 1.141 72 T CB -0.261 68.091 68.868 -0.860 0.000 0.868 72 T HN 0.398 nan 8.240 nan 0.000 0.444 73 A N 1.704 124.379 122.820 -0.242 0.000 1.972 73 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 73 A C 2.468 180.070 177.584 0.030 0.000 1.169 73 A CA 1.957 53.960 52.037 -0.058 0.000 0.635 73 A CB -0.959 18.046 19.000 0.007 0.000 0.810 73 A HN 0.616 nan 8.150 nan 0.000 0.446 74 T N -2.767 111.729 114.554 -0.096 0.000 3.100 74 T HA 0.116 4.466 4.350 -0.000 0.000 0.253 74 T C 0.986 175.540 174.700 -0.243 0.000 1.118 74 T CA 1.252 63.223 62.100 -0.215 0.000 1.058 74 T CB -0.967 67.758 68.868 -0.239 0.000 0.953 74 T HN 1.439 nan 8.240 nan 0.000 0.515 75 T N -0.575 113.855 114.554 -0.207 0.000 3.996 75 T HA -0.227 4.123 4.350 -0.000 0.000 0.348 75 T C 0.984 175.547 174.700 -0.228 0.000 0.757 75 T CA 0.516 62.502 62.100 -0.190 0.000 1.898 75 T CB -2.830 65.954 68.868 -0.140 0.000 1.861 75 T HN 0.329 nan 8.240 nan 0.000 0.821 76 V N 0.631 120.358 119.914 -0.313 0.000 2.270 76 V HA 0.300 4.420 4.120 -0.000 0.000 0.245 76 V C 2.555 178.398 176.094 -0.418 0.000 1.043 76 V CA 1.913 63.968 62.300 -0.408 0.000 1.014 76 V CB -1.205 30.235 31.823 -0.640 0.000 0.645 76 V HN 2.037 nan 8.190 nan 0.000 0.447 77 G N -1.670 106.890 108.800 -0.400 0.000 2.270 77 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 77 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 77 G C 0.129 174.955 174.900 -0.123 0.000 1.079 77 G CA 0.286 45.254 45.100 -0.221 0.000 0.807 77 G HN 0.476 nan 8.290 nan 0.000 0.492 78 Y N -0.373 119.935 120.300 0.014 0.000 2.314 78 Y HA 0.257 4.807 4.550 -0.000 0.000 0.294 78 Y C 2.534 178.493 175.900 0.099 0.000 1.119 78 Y CA 0.738 58.878 58.100 0.067 0.000 1.179 78 Y CB 0.360 38.884 38.460 0.107 0.000 1.025 78 Y HN 1.095 nan 8.280 nan 0.000 0.541 79 G N 0.757 109.723 108.800 0.277 0.000 2.159 79 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 79 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 79 G C 0.593 175.704 174.900 0.350 0.000 0.977 79 G CA 0.612 45.893 45.100 0.301 0.000 0.652 79 G HN 0.530 nan 8.290 nan 0.000 0.531 80 D N -0.255 120.334 120.400 0.315 0.000 2.269 80 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 80 D C 1.082 177.482 176.300 0.166 0.000 0.963 80 D CA 0.907 55.051 54.000 0.240 0.000 0.864 80 D CB 0.243 41.206 40.800 0.272 0.000 0.936 80 D HN 0.550 nan 8.370 nan 0.000 0.505 81 L N -0.717 120.637 121.223 0.218 0.000 2.466 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 81 L C -1.494 175.479 176.870 0.171 0.000 0.973 81 L CA -1.360 53.500 54.840 0.035 0.000 0.826 81 L CB 2.263 44.387 42.059 0.109 0.000 1.372 81 L HN 0.052 nan 8.230 nan 0.000 0.409 82 Y N 0.617 120.881 120.300 -0.060 0.000 2.687 82 Y HA 0.624 5.175 4.550 -0.000 0.000 0.338 82 Y C -3.143 172.629 175.900 -0.214 0.000 1.189 82 Y CA -2.053 56.022 58.100 -0.042 0.000 1.097 82 Y CB 0.360 38.887 38.460 0.112 0.000 1.342 82 Y HN 0.277 nan 8.280 nan 0.000 0.461 83 P HA 0.302 nan 4.420 nan 0.000 0.277 83 P C 0.211 177.552 177.300 0.068 0.000 1.240 83 P CA -0.188 62.859 63.100 -0.088 0.000 0.798 83 P CB 2.438 34.102 31.700 -0.059 0.000 0.979 84 V N -1.851 118.056 119.914 -0.011 0.000 3.451 84 V HA 0.185 4.305 4.120 -0.000 0.000 0.288 84 V C 0.734 176.816 176.094 -0.020 0.000 1.502 84 V CA 0.567 62.878 62.300 0.020 0.000 1.026 84 V CB -0.348 31.478 31.823 0.004 0.000 0.840 84 V HN 0.672 nan 8.190 nan 0.000 0.437 85 T N -1.886 112.644 114.554 -0.038 0.000 2.944 85 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 85 T C 0.841 175.491 174.700 -0.084 0.000 1.010 85 T CA 0.169 62.230 62.100 -0.066 0.000 1.025 85 T CB 2.321 71.163 68.868 -0.044 0.000 1.079 85 T HN 0.196 nan 8.240 nan 0.000 0.516 86 L N 0.408 121.506 121.223 -0.209 0.000 2.017 86 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 86 L C 2.228 178.990 176.870 -0.180 0.000 1.073 86 L CA 1.443 56.098 54.840 -0.309 0.000 0.745 86 L CB -0.981 40.696 42.059 -0.637 0.000 0.894 86 L HN 0.858 nan 8.230 nan 0.000 0.432 87 W N -0.350 120.959 121.300 0.015 0.000 2.388 87 W HA 0.006 4.666 4.660 -0.000 0.000 0.294 87 W C 2.396 178.935 176.519 0.034 0.000 1.212 87 W CA 0.377 57.736 57.345 0.024 0.000 1.271 87 W CB -0.689 28.779 29.460 0.014 0.000 1.126 87 W HN 0.332 nan 8.180 nan 0.000 0.535 88 G N 0.919 109.842 108.800 0.205 0.000 2.446 88 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 88 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 88 G C 1.463 176.461 174.900 0.163 0.000 1.168 88 G CA 0.927 46.097 45.100 0.115 0.000 0.771 88 G HN 0.180 nan 8.290 nan 0.000 0.551 89 R N -0.785 119.793 120.500 0.130 0.000 2.096 89 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 89 R C 2.672 179.077 176.300 0.176 0.000 1.127 89 R CA 1.082 57.272 56.100 0.149 0.000 0.968 89 R CB -0.696 29.650 30.300 0.078 0.000 0.861 89 R HN 0.382 nan 8.270 nan 0.000 0.440 90 C N -0.071 119.346 119.300 0.195 0.000 2.436 90 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 90 C C 2.690 177.806 174.990 0.210 0.000 1.241 90 C CA 0.668 59.818 59.018 0.219 0.000 1.721 90 C CB -0.632 27.318 27.740 0.350 0.000 2.043 90 C HN 0.311 nan 8.230 nan 0.000 0.472 91 V N 1.325 121.385 119.914 0.243 0.000 2.380 91 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 91 V C 2.625 178.872 176.094 0.255 0.000 1.063 91 V CA 2.310 64.753 62.300 0.238 0.000 1.055 91 V CB -1.247 30.741 31.823 0.274 0.000 0.657 91 V HN 0.650 nan 8.190 nan 0.000 0.455 92 A N -0.304 122.714 122.820 0.330 0.000 1.877 92 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 92 A C 2.394 180.053 177.584 0.125 0.000 1.186 92 A CA 2.175 54.397 52.037 0.308 0.000 0.620 92 A CB -0.773 18.481 19.000 0.424 0.000 0.822 92 A HN 0.342 nan 8.150 nan 0.000 0.443 93 V N -0.283 119.704 119.914 0.122 0.000 2.332 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 93 V C 2.577 178.702 176.094 0.051 0.000 1.055 93 V CA 2.055 64.399 62.300 0.073 0.000 1.038 93 V CB -0.857 31.012 31.823 0.076 0.000 0.651 93 V HN 0.382 nan 8.190 nan 0.000 0.450 94 V N -0.208 119.747 119.914 0.068 0.000 2.295 94 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 94 V C 2.417 178.521 176.094 0.017 0.000 1.049 94 V CA 2.087 64.415 62.300 0.047 0.000 1.024 94 V CB -0.473 31.388 31.823 0.065 0.000 0.648 94 V HN 0.432 nan 8.190 nan 0.000 0.447 95 V N -0.482 119.432 119.914 0.001 0.000 2.407 95 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 95 V C 2.316 178.368 176.094 -0.070 0.000 1.055 95 V CA 2.352 64.616 62.300 -0.060 0.000 1.049 95 V CB -0.713 31.015 31.823 -0.160 0.000 0.662 95 V HN 0.463 nan 8.190 nan 0.000 0.455 96 M N -0.570 118.994 119.600 -0.060 0.000 2.059 96 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 96 M C 2.286 178.579 176.300 -0.011 0.000 1.072 96 M CA 1.776 57.049 55.300 -0.046 0.000 1.117 96 M CB -0.693 31.888 32.600 -0.031 0.000 1.320 96 M HN 0.205 nan 8.290 nan 0.000 0.408 97 V N 0.800 120.713 119.914 -0.002 0.000 2.231 97 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 97 V C 2.708 178.803 176.094 0.001 0.000 1.054 97 V CA 2.246 64.550 62.300 0.005 0.000 1.015 97 V CB -1.361 30.468 31.823 0.009 0.000 0.638 97 V HN 0.578 nan 8.190 nan 0.000 0.444 98 A N 0.295 123.109 122.820 -0.009 0.000 1.927 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 98 A C 2.391 179.952 177.584 -0.038 0.000 1.185 98 A CA 2.418 54.439 52.037 -0.027 0.000 0.639 98 A CB -1.352 17.630 19.000 -0.031 0.000 0.820 98 A HN 0.586 nan 8.150 nan 0.000 0.451 99 G N -0.208 108.588 108.800 -0.006 0.000 2.414 99 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 99 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 99 G C 1.545 176.551 174.900 0.176 0.000 1.188 99 G CA 1.063 46.201 45.100 0.064 0.000 0.783 99 G HN 0.487 nan 8.290 nan 0.000 0.537 100 I N 0.805 121.454 120.570 0.131 0.000 2.179 100 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 100 I C 3.005 179.180 176.117 0.098 0.000 1.088 100 I CA 1.490 62.873 61.300 0.137 0.000 1.357 100 I CB -0.673 37.362 38.000 0.060 0.000 1.051 100 I HN 0.102 nan 8.210 nan 0.000 0.409 101 T N 0.244 114.820 114.554 0.036 0.000 2.652 101 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 101 T C 2.159 176.847 174.700 -0.019 0.000 1.039 101 T CA 1.913 64.017 62.100 0.007 0.000 1.153 101 T CB -0.249 68.612 68.868 -0.011 0.000 0.863 101 T HN 0.287 nan 8.240 nan 0.000 0.428 102 S N 0.993 116.644 115.700 -0.082 0.000 2.359 102 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 102 S C 1.724 176.207 174.600 -0.195 0.000 1.038 102 S CA 1.480 59.559 58.200 -0.202 0.000 1.051 102 S CB -0.654 62.308 63.200 -0.396 0.000 0.944 102 S HN 0.498 nan 8.310 nan 0.000 0.433 103 F N 1.377 121.319 119.950 -0.013 0.000 2.293 103 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 103 F C 2.531 178.327 175.800 -0.007 0.000 1.086 103 F CA 0.651 58.647 58.000 -0.008 0.000 1.375 103 F CB -0.613 38.379 39.000 -0.014 0.000 1.045 103 F HN 0.315 nan 8.300 nan 0.000 0.516 104 G N -0.236 108.647 108.800 0.139 0.000 2.430 104 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 104 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 104 G C 1.619 176.538 174.900 0.032 0.000 1.146 104 G CA 0.290 45.434 45.100 0.075 0.000 0.793 104 G HN 0.357 nan 8.290 nan 0.000 0.537 105 L N 0.565 121.794 121.223 0.009 0.000 2.093 105 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 105 L C 2.814 179.677 176.870 -0.013 0.000 1.085 105 L CA 0.760 55.590 54.840 -0.016 0.000 0.755 105 L CB -0.053 41.987 42.059 -0.031 0.000 0.904 105 L HN 0.078 nan 8.230 nan 0.000 0.435 106 V N -0.536 119.387 119.914 0.016 0.000 2.343 106 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 106 V C 2.499 178.612 176.094 0.032 0.000 1.051 106 V CA 2.286 64.614 62.300 0.047 0.000 1.036 106 V CB -0.759 31.118 31.823 0.089 0.000 0.654 106 V HN 0.528 nan 8.190 nan 0.000 0.451 107 T N 0.386 114.963 114.554 0.038 0.000 2.746 107 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 107 T C 2.070 176.738 174.700 -0.053 0.000 1.039 107 T CA 1.661 63.769 62.100 0.015 0.000 1.142 107 T CB -0.432 68.456 68.868 0.033 0.000 0.866 107 T HN 0.578 nan 8.240 nan 0.000 0.444 108 A N 1.627 124.410 122.820 -0.062 0.000 1.858 108 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 108 A C 2.694 180.154 177.584 -0.208 0.000 1.190 108 A CA 2.013 53.984 52.037 -0.109 0.000 0.617 108 A CB -1.304 17.646 19.000 -0.084 0.000 0.827 108 A HN 0.509 nan 8.150 nan 0.000 0.443 109 A N -0.196 122.496 122.820 -0.213 0.000 1.892 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 109 A C 2.202 179.473 177.584 -0.521 0.000 1.188 109 A CA 1.764 53.561 52.037 -0.401 0.000 0.631 109 A CB -0.754 18.093 19.000 -0.255 0.000 0.822 109 A HN 0.506 nan 8.150 nan 0.000 0.447 110 L N -1.024 120.036 121.223 -0.270 0.000 2.046 110 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 110 L C 3.110 179.622 176.870 -0.597 0.000 1.077 110 L CA 1.065 55.720 54.840 -0.308 0.000 0.747 110 L CB -0.621 41.327 42.059 -0.186 0.000 0.896 110 L HN 0.458 nan 8.230 nan 0.000 0.432 111 A N -0.289 122.311 122.820 -0.367 0.000 1.902 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 111 A C 2.365 179.797 177.584 -0.252 0.000 1.181 111 A CA 2.301 54.190 52.037 -0.247 0.000 0.623 111 A CB -0.927 18.000 19.000 -0.122 0.000 0.818 111 A HN 0.385 nan 8.150 nan 0.000 0.443 112 T N -1.563 112.774 114.554 -0.362 0.000 2.788 112 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 112 T C 1.468 175.960 174.700 -0.346 0.000 1.044 112 T CA 1.489 63.330 62.100 -0.431 0.000 1.139 112 T CB -0.310 68.095 68.868 -0.771 0.000 0.867 112 T HN 0.741 nan 8.240 nan 0.000 0.454 113 W N 1.747 122.688 121.300 -0.598 0.000 2.354 113 W HA -0.044 4.616 4.660 -0.000 0.000 0.315 113 W C 1.497 178.036 176.519 0.033 0.000 1.206 113 W CA 0.504 57.709 57.345 -0.234 0.000 1.290 113 W CB -0.888 28.529 29.460 -0.070 0.000 1.152 113 W HN 0.161 nan 8.180 nan 0.000 0.489 114 F N 0.385 120.257 119.950 -0.130 0.000 2.126 114 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 114 F C 2.458 178.150 175.800 -0.181 0.000 1.096 114 F CA 1.300 59.129 58.000 -0.285 0.000 1.255 114 F CB -1.698 37.187 39.000 -0.191 0.000 0.997 114 F HN -0.261 nan 8.300 nan 0.000 0.479 115 V N 0.217 120.166 119.914 0.057 0.000 2.287 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 115 V C 2.709 178.794 176.094 -0.016 0.000 1.053 115 V CA 2.071 64.368 62.300 -0.004 0.000 1.027 115 V CB -1.491 30.306 31.823 -0.044 0.000 0.646 115 V HN 0.449 nan 8.190 nan 0.000 0.447 116 G N -0.288 108.513 108.800 0.001 0.000 2.418 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G C 1.711 176.636 174.900 0.042 0.000 1.158 116 G CA 0.422 45.544 45.100 0.037 0.000 0.771 116 G HN 0.330 nan 8.290 nan 0.000 0.545 117 R N 0.421 120.931 120.500 0.017 0.000 2.073 117 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 117 R C 2.375 178.659 176.300 -0.026 0.000 1.134 117 R CA 1.388 57.480 56.100 -0.014 0.000 0.952 117 R CB -0.843 29.383 30.300 -0.124 0.000 0.850 117 R HN 0.420 nan 8.270 nan 0.000 0.433 118 E N 1.204 121.378 120.200 -0.044 0.000 2.085 118 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 118 E C 1.944 178.532 176.600 -0.021 0.000 0.994 118 E CA 1.417 57.791 56.400 -0.043 0.000 0.801 118 E CB -0.051 29.621 29.700 -0.047 0.000 0.743 118 E HN 0.150 nan 8.360 nan 0.000 0.453 119 Q N 0.477 120.265 119.800 -0.020 0.000 2.112 119 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 119 Q C 2.175 178.204 176.000 0.049 0.000 0.987 119 Q CA 1.862 57.656 55.803 -0.014 0.000 0.858 119 Q CB -0.350 28.351 28.738 -0.062 0.000 0.905 119 Q HN 0.550 nan 8.270 nan 0.000 0.420 120 E N 0.357 120.587 120.200 0.050 0.000 2.031 120 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 120 E C 2.019 178.643 176.600 0.041 0.000 0.994 120 E CA 0.779 57.215 56.400 0.061 0.000 0.800 120 E CB -0.231 29.504 29.700 0.057 0.000 0.752 120 E HN 0.205 nan 8.360 nan 0.000 0.447 121 R N 1.010 121.521 120.500 0.017 0.000 2.355 121 R HA -0.121 4.219 4.340 -0.000 0.000 0.219 121 R C 1.361 177.667 176.300 0.010 0.000 1.107 121 R CA 0.954 57.056 56.100 0.004 0.000 1.021 121 R CB 0.088 30.376 30.300 -0.020 0.000 0.852 121 R HN 0.029 nan 8.270 nan 0.000 0.475 122 R N -1.514 119.002 120.500 0.025 0.000 2.432 122 R HA 0.151 4.491 4.340 -0.000 0.000 0.260 122 R C 0.821 177.154 176.300 0.054 0.000 0.935 122 R CA 0.480 56.600 56.100 0.033 0.000 1.080 122 R CB 1.076 31.397 30.300 0.034 0.000 1.155 122 R HN 0.410 nan 8.270 nan 0.000 0.531 123 G N 0.843 109.677 108.800 0.056 0.000 2.205 123 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 123 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 123 G C 0.220 175.164 174.900 0.073 0.000 0.980 123 G CA 0.518 45.648 45.100 0.051 0.000 0.632 123 G HN 0.472 nan 8.290 nan 0.000 0.533 124 H N 0.000 119.075 119.070 0.008 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.054 56.048 0.010 0.000 1.023 124 H CB 0.000 29.767 29.762 0.008 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496