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 1r3i_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 0.000 174.590 174.600 -0.017 0.000 1.055 22 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 22 S CB 0.000 63.200 63.200 0.001 0.000 0.593 23 A N 0.511 123.315 122.820 -0.026 0.000 2.366 23 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 23 A C 1.383 178.816 177.584 -0.252 0.000 1.084 23 A CA 0.368 52.314 52.037 -0.152 0.000 0.794 23 A CB -0.059 18.777 19.000 -0.273 0.000 1.034 23 A HN 1.869 nan 8.150 nan 0.000 0.491 24 L N 1.741 122.834 121.223 -0.216 0.000 1.944 24 L HA -0.253 4.087 4.340 -0.000 0.000 0.218 24 L C 2.469 179.222 176.870 -0.194 0.000 1.075 24 L CA 3.356 58.109 54.840 -0.145 0.000 0.767 24 L CB -1.569 40.458 42.059 -0.054 0.000 0.890 24 L HN 0.985 nan 8.230 nan 0.000 0.434 25 H N -3.182 115.804 119.070 -0.140 0.000 2.362 25 H HA -0.267 4.289 4.556 -0.000 0.000 0.294 25 H C 1.961 177.200 175.328 -0.148 0.000 1.113 25 H CA 2.179 58.087 56.048 -0.233 0.000 1.253 25 H CB -1.535 27.966 29.762 -0.436 0.000 1.363 25 H HN 0.589 nan 8.280 nan 0.000 0.494 26 W N 1.303 122.366 121.300 -0.396 0.000 2.409 26 W HA 0.033 4.693 4.660 -0.000 0.000 0.299 26 W C 2.684 179.101 176.519 -0.170 0.000 1.203 26 W CA 0.310 57.514 57.345 -0.236 0.000 1.298 26 W CB 0.070 29.340 29.460 -0.317 0.000 1.127 26 W HN 0.093 nan 8.180 nan 0.000 0.528 27 R N 0.163 120.703 120.500 0.067 0.000 2.075 27 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 27 R C 2.347 178.655 176.300 0.013 0.000 1.126 27 R CA 1.372 57.483 56.100 0.018 0.000 0.963 27 R CB -0.881 29.409 30.300 -0.016 0.000 0.858 27 R HN 0.127 nan 8.270 nan 0.000 0.435 28 A N 1.486 124.310 122.820 0.007 0.000 1.933 28 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 28 A C 2.400 179.991 177.584 0.012 0.000 1.175 28 A CA 1.600 53.637 52.037 0.001 0.000 0.628 28 A CB -0.558 18.438 19.000 -0.006 0.000 0.814 28 A HN 0.383 nan 8.150 nan 0.000 0.444 29 A N -0.356 122.498 122.820 0.058 0.000 1.883 29 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 29 A C 2.435 180.030 177.584 0.019 0.000 1.186 29 A CA 2.056 54.135 52.037 0.069 0.000 0.624 29 A CB -1.455 17.674 19.000 0.214 0.000 0.822 29 A HN 0.723 nan 8.150 nan 0.000 0.444 30 G N -0.579 108.234 108.800 0.021 0.000 2.433 30 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.216 30 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.216 30 G C 1.801 176.681 174.900 -0.033 0.000 1.186 30 G CA 1.633 46.720 45.100 -0.021 0.000 0.779 30 G HN 0.851 nan 8.290 nan 0.000 0.543 31 A N 1.280 124.084 122.820 -0.026 0.000 1.917 31 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 31 A C 2.830 180.388 177.584 -0.043 0.000 1.182 31 A CA 2.562 54.581 52.037 -0.032 0.000 0.633 31 A CB -0.901 18.084 19.000 -0.025 0.000 0.819 31 A HN 0.918 nan 8.150 nan 0.000 0.448 32 A N -1.230 121.560 122.820 -0.049 0.000 1.972 32 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 32 A C 2.287 179.807 177.584 -0.106 0.000 1.169 32 A CA 2.309 54.302 52.037 -0.074 0.000 0.635 32 A CB -1.146 17.806 19.000 -0.079 0.000 0.810 32 A HN 0.460 nan 8.150 nan 0.000 0.446 33 T N -0.502 113.990 114.554 -0.103 0.000 2.770 33 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 33 T C 1.893 176.542 174.700 -0.085 0.000 1.039 33 T CA 1.523 63.552 62.100 -0.119 0.000 1.142 33 T CB -0.388 68.422 68.868 -0.097 0.000 0.868 33 T HN 0.165 nan 8.240 nan 0.000 0.435 34 V N 1.579 121.456 119.914 -0.062 0.000 2.343 34 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 34 V C 2.388 178.455 176.094 -0.044 0.000 1.051 34 V CA 1.170 63.442 62.300 -0.047 0.000 1.036 34 V CB -0.644 31.156 31.823 -0.039 0.000 0.654 34 V HN 0.306 nan 8.190 nan 0.000 0.451 35 L N -0.376 120.818 121.223 -0.048 0.000 2.141 35 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 35 L C 2.083 178.926 176.870 -0.045 0.000 1.094 35 L CA 1.669 56.484 54.840 -0.041 0.000 0.763 35 L CB -0.566 41.470 42.059 -0.040 0.000 0.908 35 L HN 0.299 nan 8.230 nan 0.000 0.437 36 L N -1.524 119.657 121.223 -0.069 0.000 2.072 36 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 36 L C 2.328 179.169 176.870 -0.048 0.000 1.079 36 L CA 1.602 56.395 54.840 -0.078 0.000 0.752 36 L CB -0.593 41.378 42.059 -0.147 0.000 0.906 36 L HN 0.068 nan 8.230 nan 0.000 0.436 37 V N 0.006 119.895 119.914 -0.043 0.000 2.392 37 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 37 V C 2.508 178.599 176.094 -0.004 0.000 1.059 37 V CA 2.206 64.496 62.300 -0.018 0.000 1.051 37 V CB -0.556 31.256 31.823 -0.018 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.455 38 I N -0.505 120.057 120.570 -0.012 0.000 2.252 38 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 38 I C 2.351 178.474 176.117 0.010 0.000 1.102 38 I CA 1.113 62.410 61.300 -0.005 0.000 1.385 38 I CB -0.357 37.635 38.000 -0.014 0.000 1.064 38 I HN 0.150 nan 8.210 nan 0.000 0.414 39 V N 1.116 121.034 119.914 0.006 0.000 2.427 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 39 V C 2.368 178.486 176.094 0.039 0.000 1.051 39 V CA 1.502 63.814 62.300 0.021 0.000 1.048 39 V CB -0.396 31.429 31.823 0.003 0.000 0.666 39 V HN 0.353 nan 8.190 nan 0.000 0.456 40 L N -0.823 120.415 121.223 0.025 0.000 1.994 40 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 40 L C 2.417 179.346 176.870 0.097 0.000 1.071 40 L CA 1.605 56.470 54.840 0.041 0.000 0.745 40 L CB -0.596 41.480 42.059 0.029 0.000 0.892 40 L HN 0.286 nan 8.230 nan 0.000 0.431 41 L N -0.307 120.966 121.223 0.083 0.000 1.994 41 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 41 L C 2.920 179.874 176.870 0.140 0.000 1.071 41 L CA 1.347 56.248 54.840 0.102 0.000 0.745 41 L CB -0.865 41.223 42.059 0.048 0.000 0.892 41 L HN 0.243 nan 8.230 nan 0.000 0.431 42 A N 0.381 123.265 122.820 0.105 0.000 1.902 42 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 42 A C 2.401 180.119 177.584 0.225 0.000 1.181 42 A CA 1.793 53.911 52.037 0.136 0.000 0.623 42 A CB -1.297 17.749 19.000 0.077 0.000 0.818 42 A HN 0.470 nan 8.150 nan 0.000 0.443 43 G N -0.801 108.120 108.800 0.202 0.000 2.422 43 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 43 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 43 G C 1.798 176.920 174.900 0.371 0.000 1.146 43 G CA 1.279 46.541 45.100 0.270 0.000 0.769 43 G HN 0.494 nan 8.290 nan 0.000 0.547 44 S N -0.317 115.592 115.700 0.349 0.000 2.368 44 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 44 S C 1.953 176.797 174.600 0.406 0.000 1.030 44 S CA 1.220 59.656 58.200 0.392 0.000 0.999 44 S CB -0.439 62.972 63.200 0.353 0.000 0.844 44 S HN 0.526 nan 8.310 nan 0.000 0.459 45 Y N 2.252 122.719 120.300 0.279 0.000 2.114 45 Y HA -0.057 4.493 4.550 -0.000 0.000 0.284 45 Y C 1.908 177.952 175.900 0.240 0.000 1.143 45 Y CA 1.350 59.634 58.100 0.308 0.000 1.135 45 Y CB -0.430 38.113 38.460 0.138 0.000 0.980 45 Y HN 0.120 nan 8.280 nan 0.000 0.499 46 L N -0.337 121.042 121.223 0.260 0.000 2.141 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 46 L C 2.755 179.648 176.870 0.038 0.000 1.094 46 L CA 0.908 55.816 54.840 0.113 0.000 0.763 46 L CB -0.995 41.169 42.059 0.175 0.000 0.908 46 L HN 0.336 nan 8.230 nan 0.000 0.437 47 A N 0.028 122.893 122.820 0.074 0.000 1.865 47 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 47 A C 2.370 179.863 177.584 -0.152 0.000 1.191 47 A CA 1.941 53.939 52.037 -0.066 0.000 0.623 47 A CB -0.900 18.012 19.000 -0.148 0.000 0.826 47 A HN 0.159 nan 8.150 nan 0.000 0.444 48 V N -0.299 119.516 119.914 -0.166 0.000 2.287 48 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 48 V C 2.517 178.479 176.094 -0.221 0.000 1.053 48 V CA 2.049 64.184 62.300 -0.275 0.000 1.027 48 V CB -0.819 30.691 31.823 -0.521 0.000 0.646 48 V HN 0.590 nan 8.190 nan 0.000 0.447 49 L N 0.673 121.767 121.223 -0.215 0.000 2.042 49 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 49 L C 2.351 179.173 176.870 -0.079 0.000 1.076 49 L CA 2.505 57.240 54.840 -0.175 0.000 0.749 49 L CB -0.814 41.109 42.059 -0.225 0.000 0.893 49 L HN 0.247 nan 8.230 nan 0.000 0.432 50 A N -1.493 121.302 122.820 -0.041 0.000 1.970 50 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 50 A C 2.113 179.701 177.584 0.006 0.000 1.170 50 A CA 1.124 53.190 52.037 0.048 0.000 0.645 50 A CB -0.354 18.721 19.000 0.125 0.000 0.816 50 A HN 0.483 nan 8.150 nan 0.000 0.447 51 E N 0.335 120.490 120.200 -0.075 0.000 2.122 51 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 51 E C 0.518 177.061 176.600 -0.095 0.000 0.977 51 E CA 0.155 56.493 56.400 -0.104 0.000 0.820 51 E CB -0.156 29.436 29.700 -0.180 0.000 0.770 51 E HN 0.496 nan 8.360 nan 0.000 0.462 52 R N 0.028 120.466 120.500 -0.103 0.000 2.570 52 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 52 R C 0.989 177.258 176.300 -0.052 0.000 1.039 52 R CA 0.915 56.963 56.100 -0.088 0.000 1.065 52 R CB 0.375 30.616 30.300 -0.098 0.000 0.964 52 R HN 0.318 nan 8.270 nan 0.000 0.428 53 G N 0.903 109.676 108.800 -0.044 0.000 2.253 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 53 G C -0.098 174.786 174.900 -0.027 0.000 0.997 53 G CA -0.155 44.929 45.100 -0.026 0.000 0.640 53 G HN 0.807 nan 8.290 nan 0.000 0.496 54 A N 1.448 124.244 122.820 -0.039 0.000 2.253 54 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 54 A C -2.045 175.512 177.584 -0.044 0.000 1.327 54 A CA -1.209 50.805 52.037 -0.040 0.000 0.917 54 A CB 0.547 19.520 19.000 -0.046 0.000 1.162 54 A HN 0.125 nan 8.150 nan 0.000 0.535 55 P HA 0.307 nan 4.420 nan 0.000 0.265 55 P C 1.178 178.455 177.300 -0.038 0.000 1.193 55 P CA 1.736 64.816 63.100 -0.034 0.000 0.765 55 P CB 0.838 32.523 31.700 -0.025 0.000 0.823 56 G N 1.832 110.605 108.800 -0.044 0.000 2.268 56 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.240 56 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.240 56 G C 0.488 175.341 174.900 -0.079 0.000 1.010 56 G CA -0.042 45.029 45.100 -0.048 0.000 0.618 56 G HN 0.861 nan 8.290 nan 0.000 0.516 57 A N 0.117 122.882 122.820 -0.091 0.000 2.511 57 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 57 A C 1.072 178.564 177.584 -0.154 0.000 1.069 57 A CA 1.488 53.443 52.037 -0.136 0.000 0.763 57 A CB 0.235 19.157 19.000 -0.131 0.000 1.001 57 A HN 0.565 nan 8.150 nan 0.000 0.498 58 Q N 0.767 120.442 119.800 -0.208 0.000 2.316 58 Q HA 0.126 4.466 4.340 -0.000 0.000 0.235 58 Q C 0.017 175.899 176.000 -0.198 0.000 0.863 58 Q CA -0.239 55.453 55.803 -0.186 0.000 0.939 58 Q CB 0.343 28.963 28.738 -0.197 0.000 1.108 58 Q HN 0.623 nan 8.270 nan 0.000 0.522 59 L N 2.536 123.597 121.223 -0.269 0.000 2.672 59 L HA 0.164 4.504 4.340 -0.000 0.000 0.238 59 L C 0.511 177.224 176.870 -0.262 0.000 1.392 59 L CA 0.491 55.148 54.840 -0.305 0.000 1.238 59 L CB -0.372 41.373 42.059 -0.522 0.000 1.548 59 L HN 0.209 nan 8.230 nan 0.000 0.423 60 I N -2.303 118.141 120.570 -0.211 0.000 4.081 60 I HA 0.339 4.509 4.170 -0.000 0.000 0.333 60 I C -0.046 175.903 176.117 -0.279 0.000 1.413 60 I CA -0.088 61.074 61.300 -0.230 0.000 1.110 60 I CB 0.122 38.017 38.000 -0.176 0.000 1.082 60 I HN 0.319 nan 8.210 nan 0.000 0.402 61 T N -3.647 110.757 114.554 -0.249 0.000 2.900 61 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 61 T C 0.296 174.857 174.700 -0.233 0.000 1.044 61 T CA -0.516 61.424 62.100 -0.267 0.000 0.995 61 T CB 1.557 70.369 68.868 -0.093 0.000 1.072 61 T HN 0.142 nan 8.240 nan 0.000 0.473 62 Y N 0.854 121.186 120.300 0.053 0.000 2.200 62 Y HA 0.062 4.612 4.550 -0.000 0.000 0.290 62 Y C -0.684 175.289 175.900 0.122 0.000 1.137 62 Y CA 1.090 59.245 58.100 0.092 0.000 1.163 62 Y CB -1.952 36.568 38.460 0.100 0.000 0.988 62 Y HN 0.516 nan 8.280 nan 0.000 0.518 63 P HA -0.211 nan 4.420 nan 0.000 0.215 63 P C 1.135 178.568 177.300 0.221 0.000 1.157 63 P CA 2.190 65.407 63.100 0.196 0.000 0.868 63 P CB -0.116 31.663 31.700 0.132 0.000 0.788 64 R N -0.322 120.294 120.500 0.193 0.000 2.148 64 R HA 0.108 4.448 4.340 -0.000 0.000 0.223 64 R C 2.085 178.592 176.300 0.346 0.000 1.088 64 R CA 1.359 57.623 56.100 0.275 0.000 0.985 64 R CB -1.352 29.062 30.300 0.191 0.000 0.880 64 R HN 0.013 nan 8.270 nan 0.000 0.451 65 A N 2.028 124.999 122.820 0.252 0.000 1.933 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 65 A C 2.158 180.007 177.584 0.442 0.000 1.175 65 A CA 1.177 53.399 52.037 0.309 0.000 0.628 65 A CB -0.421 18.686 19.000 0.179 0.000 0.814 65 A HN 0.338 nan 8.150 nan 0.000 0.444 66 L N -0.764 120.675 121.223 0.360 0.000 2.093 66 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 66 L C 2.217 179.281 176.870 0.324 0.000 1.085 66 L CA 1.997 57.024 54.840 0.311 0.000 0.755 66 L CB -0.698 41.518 42.059 0.263 0.000 0.904 66 L HN 0.713 nan 8.230 nan 0.000 0.435 67 W N -0.942 120.467 121.300 0.181 0.000 2.381 67 W HA -0.279 4.381 4.660 -0.000 0.000 0.301 67 W C 2.172 178.795 176.519 0.174 0.000 1.205 67 W CA 1.086 58.525 57.345 0.156 0.000 1.285 67 W CB -0.726 28.824 29.460 0.150 0.000 1.133 67 W HN 0.458 nan 8.180 nan 0.000 0.521 68 W N 2.913 124.180 121.300 -0.055 0.000 2.338 68 W HA -0.267 4.393 4.660 -0.000 0.000 0.304 68 W C 2.880 179.315 176.519 -0.139 0.000 1.212 68 W CA 3.612 60.849 57.345 -0.181 0.000 1.264 68 W CB -0.815 28.628 29.460 -0.028 0.000 1.142 68 W HN -0.051 nan 8.180 nan 0.000 0.512 69 S N -0.119 115.386 115.700 -0.325 0.000 2.382 69 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 69 S C 1.794 176.130 174.600 -0.440 0.000 1.027 69 S CA 1.725 59.565 58.200 -0.600 0.000 0.991 69 S CB -1.124 62.001 63.200 -0.124 0.000 0.823 69 S HN 0.146 nan 8.310 nan 0.000 0.469 70 V N 3.609 123.371 119.914 -0.254 0.000 2.358 70 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 70 V C 2.751 178.650 176.094 -0.325 0.000 1.047 70 V CA 2.085 64.277 62.300 -0.180 0.000 1.035 70 V CB -0.996 30.822 31.823 -0.007 0.000 0.658 70 V HN 0.827 nan 8.190 nan 0.000 0.452 71 E N -0.559 119.303 120.200 -0.565 0.000 2.482 71 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 71 E C 1.760 178.074 176.600 -0.477 0.000 1.047 71 E CA 1.249 57.300 56.400 -0.581 0.000 0.869 71 E CB -0.246 28.986 29.700 -0.781 0.000 0.836 71 E HN 0.509 nan 8.360 nan 0.000 0.520 72 T N 0.642 114.866 114.554 -0.551 0.000 2.953 72 T HA 0.131 4.481 4.350 -0.000 0.000 0.247 72 T C 2.030 176.552 174.700 -0.297 0.000 1.029 72 T CA 0.769 62.583 62.100 -0.476 0.000 1.144 72 T CB -0.071 68.334 68.868 -0.771 0.000 0.870 72 T HN 0.346 nan 8.240 nan 0.000 0.446 73 A N 1.981 124.644 122.820 -0.261 0.000 1.940 73 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 73 A C 2.489 180.078 177.584 0.008 0.000 1.176 73 A CA 2.277 54.267 52.037 -0.077 0.000 0.631 73 A CB -1.151 17.840 19.000 -0.016 0.000 0.814 73 A HN 0.610 nan 8.150 nan 0.000 0.446 74 T N -3.857 110.635 114.554 -0.102 0.000 3.081 74 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 74 T C 1.076 175.621 174.700 -0.260 0.000 1.113 74 T CA 1.667 63.626 62.100 -0.237 0.000 1.082 74 T CB -0.714 67.993 68.868 -0.267 0.000 0.939 74 T HN 1.556 nan 8.240 nan 0.000 0.506 75 T N -1.452 112.970 114.554 -0.221 0.000 5.888 75 T HA -0.254 4.096 4.350 -0.000 0.000 0.275 75 T C 1.083 175.639 174.700 -0.240 0.000 2.123 75 T CA 0.689 62.669 62.100 -0.200 0.000 3.523 75 T CB -2.779 66.000 68.868 -0.148 0.000 1.240 75 T HN 0.361 nan 8.240 nan 0.000 1.133 76 V N 1.534 121.252 119.914 -0.327 0.000 2.343 76 V HA 0.184 4.304 4.120 -0.000 0.000 0.247 76 V C 2.616 178.445 176.094 -0.442 0.000 1.051 76 V CA 1.934 63.971 62.300 -0.437 0.000 1.036 76 V CB -1.452 29.988 31.823 -0.639 0.000 0.654 76 V HN 1.817 nan 8.190 nan 0.000 0.451 77 G N -0.575 107.998 108.800 -0.379 0.000 2.396 77 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.288 77 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.288 77 G C 0.288 175.134 174.900 -0.091 0.000 0.926 77 G CA 0.944 45.923 45.100 -0.200 0.000 1.211 77 G HN 0.581 nan 8.290 nan 0.000 0.496 78 Y N -0.466 119.837 120.300 0.005 0.000 2.228 78 Y HA 0.013 4.563 4.550 -0.000 0.000 0.285 78 Y C 2.645 178.608 175.900 0.104 0.000 1.178 78 Y CA 1.507 59.647 58.100 0.066 0.000 1.202 78 Y CB 0.008 38.539 38.460 0.118 0.000 0.974 78 Y HN 1.159 nan 8.280 nan 0.000 0.527 79 G N -0.266 108.717 108.800 0.306 0.000 2.159 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 79 G C 0.590 175.712 174.900 0.370 0.000 0.986 79 G CA 0.430 45.725 45.100 0.326 0.000 0.651 79 G HN 0.495 nan 8.290 nan 0.000 0.523 80 D N -0.073 120.518 120.400 0.319 0.000 2.317 80 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 80 D C 1.056 177.446 176.300 0.150 0.000 0.966 80 D CA 0.634 54.773 54.000 0.232 0.000 0.876 80 D CB 0.345 41.295 40.800 0.251 0.000 0.927 80 D HN 0.523 nan 8.370 nan 0.000 0.519 81 L N -0.182 121.161 121.223 0.199 0.000 2.472 81 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 81 L C -1.633 175.323 176.870 0.143 0.000 0.963 81 L CA -1.353 53.501 54.840 0.022 0.000 0.829 81 L CB 2.224 44.361 42.059 0.129 0.000 1.348 81 L HN 0.024 nan 8.230 nan 0.000 0.408 82 Y N 1.465 121.736 120.300 -0.048 0.000 2.573 82 Y HA 0.618 5.167 4.550 -0.000 0.000 0.328 82 Y C -3.105 172.668 175.900 -0.212 0.000 1.170 82 Y CA -2.283 55.787 58.100 -0.051 0.000 1.078 82 Y CB 0.543 39.058 38.460 0.091 0.000 1.341 82 Y HN 0.276 nan 8.280 nan 0.000 0.459 83 P HA 0.195 nan 4.420 nan 0.000 0.275 83 P C 0.370 177.716 177.300 0.076 0.000 1.228 83 P CA -0.169 62.864 63.100 -0.113 0.000 0.786 83 P CB 2.360 33.995 31.700 -0.109 0.000 0.927 84 V N -1.125 118.790 119.914 0.002 0.000 3.556 84 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 84 V C 0.869 176.957 176.094 -0.010 0.000 1.422 84 V CA 0.595 62.919 62.300 0.039 0.000 1.038 84 V CB -0.501 31.337 31.823 0.025 0.000 0.850 84 V HN 0.664 nan 8.190 nan 0.000 0.437 85 T N -2.317 112.217 114.554 -0.033 0.000 2.944 85 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 85 T C 0.792 175.445 174.700 -0.077 0.000 1.010 85 T CA 0.039 62.103 62.100 -0.059 0.000 1.025 85 T CB 2.388 71.230 68.868 -0.043 0.000 1.079 85 T HN 0.097 nan 8.240 nan 0.000 0.516 86 L N 0.420 121.527 121.223 -0.193 0.000 1.989 86 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 86 L C 2.282 179.051 176.870 -0.167 0.000 1.071 86 L CA 1.632 56.297 54.840 -0.291 0.000 0.749 86 L CB -1.132 40.572 42.059 -0.592 0.000 0.890 86 L HN 0.872 nan 8.230 nan 0.000 0.431 87 W N -0.531 120.773 121.300 0.006 0.000 2.363 87 W HA -0.074 4.586 4.660 -0.000 0.000 0.296 87 W C 2.377 178.905 176.519 0.016 0.000 1.212 87 W CA 0.426 57.779 57.345 0.013 0.000 1.260 87 W CB -0.714 28.748 29.460 0.004 0.000 1.131 87 W HN 0.355 nan 8.180 nan 0.000 0.530 88 G N 0.700 109.616 108.800 0.194 0.000 2.418 88 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 88 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 88 G C 1.463 176.439 174.900 0.126 0.000 1.158 88 G CA 0.790 45.940 45.100 0.083 0.000 0.771 88 G HN 0.196 nan 8.290 nan 0.000 0.545 89 R N -0.674 119.895 120.500 0.114 0.000 2.092 89 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 89 R C 2.631 179.033 176.300 0.170 0.000 1.119 89 R CA 1.114 57.295 56.100 0.135 0.000 0.970 89 R CB -0.599 29.744 30.300 0.071 0.000 0.864 89 R HN 0.370 nan 8.270 nan 0.000 0.440 90 C N -0.021 119.396 119.300 0.195 0.000 2.446 90 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 90 C C 2.684 177.805 174.990 0.217 0.000 1.275 90 C CA 0.375 59.525 59.018 0.221 0.000 1.727 90 C CB -0.532 27.415 27.740 0.343 0.000 2.010 90 C HN 0.283 nan 8.230 nan 0.000 0.486 91 V N 1.493 121.555 119.914 0.246 0.000 2.287 91 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 91 V C 2.730 179.003 176.094 0.299 0.000 1.053 91 V CA 2.270 64.721 62.300 0.252 0.000 1.027 91 V CB -1.288 30.697 31.823 0.270 0.000 0.646 91 V HN 0.599 nan 8.190 nan 0.000 0.447 92 A N -0.190 122.863 122.820 0.388 0.000 1.908 92 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 92 A C 2.393 180.080 177.584 0.172 0.000 1.181 92 A CA 2.252 54.529 52.037 0.401 0.000 0.627 92 A CB -0.750 18.553 19.000 0.505 0.000 0.818 92 A HN 0.356 nan 8.150 nan 0.000 0.445 93 V N -0.369 119.634 119.914 0.150 0.000 2.343 93 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 93 V C 2.561 178.696 176.094 0.069 0.000 1.051 93 V CA 1.980 64.335 62.300 0.091 0.000 1.036 93 V CB -0.829 31.047 31.823 0.088 0.000 0.654 93 V HN 0.384 nan 8.190 nan 0.000 0.451 94 V N -0.272 119.694 119.914 0.086 0.000 2.343 94 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 94 V C 2.408 178.523 176.094 0.036 0.000 1.051 94 V CA 1.870 64.208 62.300 0.063 0.000 1.036 94 V CB -0.461 31.409 31.823 0.078 0.000 0.654 94 V HN 0.417 nan 8.190 nan 0.000 0.451 95 V N -0.411 119.520 119.914 0.028 0.000 2.307 95 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 95 V C 2.357 178.417 176.094 -0.057 0.000 1.045 95 V CA 2.416 64.691 62.300 -0.041 0.000 1.024 95 V CB -0.603 31.129 31.823 -0.152 0.000 0.651 95 V HN 0.455 nan 8.190 nan 0.000 0.449 96 M N -0.546 119.026 119.600 -0.047 0.000 2.065 96 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 96 M C 2.241 178.538 176.300 -0.005 0.000 1.069 96 M CA 1.737 57.013 55.300 -0.039 0.000 1.110 96 M CB -0.685 31.902 32.600 -0.022 0.000 1.328 96 M HN 0.206 nan 8.290 nan 0.000 0.405 97 V N 0.497 120.415 119.914 0.007 0.000 2.407 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 97 V C 2.652 178.753 176.094 0.012 0.000 1.055 97 V CA 1.983 64.291 62.300 0.014 0.000 1.049 97 V CB -1.185 30.649 31.823 0.019 0.000 0.662 97 V HN 0.532 nan 8.190 nan 0.000 0.455 98 A N 0.345 123.167 122.820 0.004 0.000 1.898 98 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 98 A C 2.402 179.979 177.584 -0.011 0.000 1.181 98 A CA 1.863 53.894 52.037 -0.010 0.000 0.620 98 A CB -1.118 17.872 19.000 -0.016 0.000 0.819 98 A HN 0.511 nan 8.150 nan 0.000 0.442 99 G N 0.026 108.838 108.800 0.019 0.000 2.414 99 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 99 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 99 G C 1.542 176.574 174.900 0.220 0.000 1.188 99 G CA 1.053 46.219 45.100 0.110 0.000 0.783 99 G HN 0.443 nan 8.290 nan 0.000 0.537 100 I N 0.868 121.518 120.570 0.133 0.000 2.163 100 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 100 I C 3.001 179.180 176.117 0.104 0.000 1.085 100 I CA 1.546 62.920 61.300 0.123 0.000 1.347 100 I CB -0.505 37.526 38.000 0.051 0.000 1.044 100 I HN 0.120 nan 8.210 nan 0.000 0.408 101 T N -0.012 114.572 114.554 0.051 0.000 2.708 101 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 101 T C 2.140 176.842 174.700 0.003 0.000 1.037 101 T CA 1.777 63.891 62.100 0.023 0.000 1.146 101 T CB -0.169 68.700 68.868 0.003 0.000 0.865 101 T HN 0.280 nan 8.240 nan 0.000 0.435 102 S N 0.977 116.649 115.700 -0.046 0.000 2.353 102 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 102 S C 1.730 176.231 174.600 -0.165 0.000 1.035 102 S CA 1.272 59.379 58.200 -0.156 0.000 1.025 102 S CB -0.581 62.435 63.200 -0.306 0.000 0.902 102 S HN 0.465 nan 8.310 nan 0.000 0.440 103 F N 1.531 121.476 119.950 -0.008 0.000 2.234 103 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 103 F C 2.587 178.388 175.800 0.001 0.000 1.087 103 F CA 0.794 58.792 58.000 -0.002 0.000 1.340 103 F CB -0.700 38.293 39.000 -0.011 0.000 1.031 103 F HN 0.314 nan 8.300 nan 0.000 0.500 104 G N -0.304 108.592 108.800 0.160 0.000 2.421 104 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 104 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 104 G C 1.618 176.545 174.900 0.045 0.000 1.143 104 G CA 0.365 45.518 45.100 0.089 0.000 0.784 104 G HN 0.383 nan 8.290 nan 0.000 0.541 105 L N 0.557 121.794 121.223 0.024 0.000 2.217 105 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 105 L C 2.622 179.493 176.870 0.002 0.000 1.107 105 L CA 0.550 55.389 54.840 -0.002 0.000 0.783 105 L CB 0.087 42.136 42.059 -0.017 0.000 0.919 105 L HN 0.078 nan 8.230 nan 0.000 0.442 106 V N -0.862 119.070 119.914 0.030 0.000 2.488 106 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 106 V C 2.457 178.582 176.094 0.051 0.000 1.046 106 V CA 2.044 64.382 62.300 0.063 0.000 1.053 106 V CB -0.533 31.345 31.823 0.092 0.000 0.679 106 V HN 0.466 nan 8.190 nan 0.000 0.458 107 T N 0.749 115.338 114.554 0.057 0.000 2.746 107 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 107 T C 2.063 176.746 174.700 -0.029 0.000 1.039 107 T CA 1.715 63.838 62.100 0.038 0.000 1.142 107 T CB -0.385 68.516 68.868 0.055 0.000 0.866 107 T HN 0.554 nan 8.240 nan 0.000 0.444 108 A N 1.201 123.994 122.820 -0.044 0.000 1.969 108 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 108 A C 2.588 180.054 177.584 -0.197 0.000 1.169 108 A CA 1.655 53.637 52.037 -0.092 0.000 0.635 108 A CB -0.904 18.056 19.000 -0.065 0.000 0.810 108 A HN 0.501 nan 8.150 nan 0.000 0.445 109 A N -0.361 122.327 122.820 -0.219 0.000 1.930 109 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 109 A C 2.083 179.274 177.584 -0.655 0.000 1.175 109 A CA 1.273 53.035 52.037 -0.458 0.000 0.627 109 A CB -0.474 18.324 19.000 -0.336 0.000 0.815 109 A HN 0.457 nan 8.150 nan 0.000 0.443 110 L N -1.015 120.002 121.223 -0.344 0.000 2.217 110 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 110 L C 2.972 179.506 176.870 -0.560 0.000 1.107 110 L CA 0.779 55.405 54.840 -0.356 0.000 0.783 110 L CB -0.387 41.559 42.059 -0.188 0.000 0.919 110 L HN 0.443 nan 8.230 nan 0.000 0.442 111 A N -0.448 122.184 122.820 -0.312 0.000 1.897 111 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 111 A C 2.315 179.774 177.584 -0.209 0.000 1.181 111 A CA 1.909 53.843 52.037 -0.172 0.000 0.620 111 A CB -0.760 18.191 19.000 -0.082 0.000 0.821 111 A HN 0.306 nan 8.150 nan 0.000 0.443 112 T N -1.600 112.743 114.554 -0.351 0.000 2.881 112 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 112 T C 1.426 175.887 174.700 -0.398 0.000 1.068 112 T CA 1.447 63.282 62.100 -0.443 0.000 1.131 112 T CB -0.255 68.156 68.868 -0.761 0.000 0.871 112 T HN 0.734 nan 8.240 nan 0.000 0.479 113 W N 1.081 122.003 121.300 -0.629 0.000 2.443 113 W HA 0.128 4.788 4.660 -0.000 0.000 0.296 113 W C 1.239 177.736 176.519 -0.035 0.000 1.202 113 W CA 0.049 57.193 57.345 -0.335 0.000 1.312 113 W CB -0.545 28.762 29.460 -0.254 0.000 1.120 113 W HN 0.141 nan 8.180 nan 0.000 0.536 114 F N 0.102 119.985 119.950 -0.112 0.000 2.234 114 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 114 F C 2.302 177.996 175.800 -0.177 0.000 1.087 114 F CA 0.923 58.770 58.000 -0.255 0.000 1.340 114 F CB -1.514 37.395 39.000 -0.150 0.000 1.031 114 F HN -0.295 nan 8.300 nan 0.000 0.500 115 V N -0.036 119.910 119.914 0.053 0.000 2.358 115 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 115 V C 2.684 178.771 176.094 -0.012 0.000 1.047 115 V CA 1.973 64.276 62.300 0.005 0.000 1.035 115 V CB -1.420 30.388 31.823 -0.025 0.000 0.658 115 V HN 0.414 nan 8.190 nan 0.000 0.452 116 G N -0.256 108.535 108.800 -0.016 0.000 2.421 116 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 116 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 116 G C 1.885 176.787 174.900 0.004 0.000 1.171 116 G CA 1.443 46.550 45.100 0.011 0.000 0.775 116 G HN 0.522 nan 8.290 nan 0.000 0.543 117 R N 0.523 121.001 120.500 -0.036 0.000 2.091 117 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 117 R C 2.286 178.553 176.300 -0.057 0.000 1.136 117 R CA 2.196 58.256 56.100 -0.068 0.000 0.959 117 R CB -1.175 29.005 30.300 -0.201 0.000 0.856 117 R HN 0.485 nan 8.270 nan 0.000 0.437 118 E N 0.444 120.610 120.200 -0.058 0.000 2.204 118 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 118 E C 2.077 178.659 176.600 -0.030 0.000 0.989 118 E CA 1.220 57.590 56.400 -0.051 0.000 0.824 118 E CB 0.026 29.698 29.700 -0.047 0.000 0.756 118 E HN 0.640 nan 8.360 nan 0.000 0.477 119 Q N 0.173 119.962 119.800 -0.018 0.000 2.230 119 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 119 Q C 1.835 177.832 176.000 -0.004 0.000 0.963 119 Q CA 1.197 56.995 55.803 -0.008 0.000 0.866 119 Q CB -0.004 28.734 28.738 -0.000 0.000 0.931 119 Q HN 0.540 nan 8.270 nan 0.000 0.452 120 E N 0.605 120.803 120.200 -0.003 0.000 2.028 120 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 120 E C 1.965 178.561 176.600 -0.007 0.000 0.984 120 E CA 0.428 56.829 56.400 0.002 0.000 0.800 120 E CB -0.198 29.508 29.700 0.010 0.000 0.758 120 E HN 0.152 nan 8.360 nan 0.000 0.448 121 R N 1.225 121.714 120.500 -0.018 0.000 2.316 121 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 121 R C 1.332 177.620 176.300 -0.020 0.000 1.137 121 R CA 1.032 57.118 56.100 -0.023 0.000 1.012 121 R CB 0.093 30.369 30.300 -0.040 0.000 0.859 121 R HN 0.029 nan 8.270 nan 0.000 0.474 122 R N -0.985 119.506 120.500 -0.016 0.000 2.472 122 R HA 0.153 4.493 4.340 -0.000 0.000 0.279 122 R C 0.320 176.615 176.300 -0.008 0.000 0.953 122 R CA 0.417 56.509 56.100 -0.013 0.000 1.088 122 R CB 1.110 31.401 30.300 -0.015 0.000 1.197 122 R HN 0.296 nan 8.270 nan 0.000 0.536 123 G N 1.278 110.075 108.800 -0.005 0.000 2.393 123 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.299 123 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.299 123 G C -0.086 174.814 174.900 0.000 0.000 0.990 123 G CA 0.973 46.072 45.100 -0.000 0.000 1.118 123 G HN 0.717 nan 8.290 nan 0.000 0.513 124 H N 0.000 119.071 119.070 0.001 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.049 56.048 0.002 0.000 1.023 124 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496