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 1bl8_1_C DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.656 177.584 0.120 0.000 1.274 23 A CA 0.000 52.117 52.037 0.134 0.000 0.836 23 A CB 0.000 19.132 19.000 0.221 0.000 0.831 24 L N -3.193 118.129 121.223 0.165 0.000 1.433 24 L HA 0.216 4.556 4.340 0.000 0.000 0.079 24 L C 1.758 178.716 176.870 0.146 0.000 1.532 24 L CA 1.461 56.377 54.840 0.127 0.000 1.090 24 L CB -0.671 41.461 42.059 0.122 0.000 2.182 24 L HN 1.044 nan 8.230 nan 0.000 0.440 25 H N -0.802 118.346 119.070 0.130 0.000 2.431 25 H HA -0.262 4.294 4.556 0.000 0.000 0.297 25 H C 1.542 177.062 175.328 0.320 0.000 1.115 25 H CA 2.499 58.651 56.048 0.174 0.000 1.277 25 H CB -0.459 29.393 29.762 0.151 0.000 1.372 25 H HN 0.577 nan 8.280 nan 0.000 0.516 26 W N 0.137 120.972 121.300 -0.774 0.000 3.107 26 W HA 0.208 4.868 4.660 0.000 0.000 0.293 26 W C 2.187 178.519 176.519 -0.311 0.000 1.239 26 W CA 0.575 57.508 57.345 -0.685 0.000 1.653 26 W CB 0.414 29.475 29.460 -0.664 0.000 1.068 26 W HN 0.426 nan 8.180 nan 0.000 0.615 27 R N -0.683 119.782 120.500 -0.057 0.000 2.316 27 R HA 0.307 4.648 4.340 0.000 0.000 0.201 27 R C 1.584 177.830 176.300 -0.090 0.000 0.888 27 R CA 0.719 56.764 56.100 -0.092 0.000 1.041 27 R CB -0.802 29.484 30.300 -0.024 0.000 1.115 27 R HN 0.068 nan 8.270 nan 0.000 0.559 28 A N 0.577 123.367 122.820 -0.051 0.000 2.119 28 A HA 0.459 4.779 4.320 0.000 0.000 0.217 28 A C 2.403 179.935 177.584 -0.086 0.000 1.153 28 A CA 1.455 53.465 52.037 -0.045 0.000 0.692 28 A CB -0.349 18.651 19.000 -0.001 0.000 0.799 28 A HN 0.769 nan 8.150 nan 0.000 0.458 29 A N -0.594 122.147 122.820 -0.133 0.000 1.896 29 A HA 0.372 4.692 4.320 0.000 0.000 0.213 29 A C 2.370 179.813 177.584 -0.235 0.000 1.306 29 A CA 1.142 53.069 52.037 -0.183 0.000 0.626 29 A CB -1.482 17.385 19.000 -0.222 0.000 0.994 29 A HN 0.774 nan 8.150 nan 0.000 0.475 30 G N -0.335 108.280 108.800 -0.309 0.000 2.581 30 G HA2 -0.075 3.886 3.960 0.000 0.000 0.223 30 G HA3 -0.075 3.886 3.960 0.000 0.000 0.223 30 G C 1.416 176.190 174.900 -0.210 0.000 1.094 30 G CA 1.812 46.733 45.100 -0.298 0.000 0.736 30 G HN 0.869 nan 8.290 nan 0.000 0.588 31 A N 0.394 123.111 122.820 -0.172 0.000 1.924 31 A HA 0.614 4.934 4.320 0.000 0.000 0.211 31 A C 2.744 180.251 177.584 -0.128 0.000 1.198 31 A CA 1.438 53.396 52.037 -0.131 0.000 0.657 31 A CB -0.583 18.357 19.000 -0.101 0.000 0.852 31 A HN 0.713 nan 8.150 nan 0.000 0.454 32 A N 0.450 123.189 122.820 -0.134 0.000 1.917 32 A HA -0.199 4.121 4.320 0.000 0.000 0.219 32 A C 2.490 179.979 177.584 -0.159 0.000 1.182 32 A CA 2.928 54.887 52.037 -0.130 0.000 0.633 32 A CB -1.652 17.271 19.000 -0.128 0.000 0.819 32 A HN 0.861 nan 8.150 nan 0.000 0.448 33 T N -1.667 112.767 114.554 -0.201 0.000 2.699 33 T HA -0.185 4.165 4.350 0.000 0.000 0.268 33 T C 1.538 176.135 174.700 -0.171 0.000 1.036 33 T CA 1.936 63.897 62.100 -0.232 0.000 1.147 33 T CB -1.181 67.531 68.868 -0.260 0.000 0.862 33 T HN 0.265 nan 8.240 nan 0.000 0.446 34 V N 1.466 121.295 119.914 -0.142 0.000 3.140 34 V HA -0.000 4.120 4.120 0.000 0.000 0.269 34 V C 2.416 178.451 176.094 -0.099 0.000 1.149 34 V CA 1.147 63.380 62.300 -0.111 0.000 1.162 34 V CB -1.157 30.608 31.823 -0.098 0.000 0.756 34 V HN 0.505 nan 8.190 nan 0.000 0.523 35 L N -1.160 119.999 121.223 -0.108 0.000 2.200 35 L HA 0.070 4.410 4.340 0.000 0.000 0.200 35 L C 2.260 179.073 176.870 -0.094 0.000 1.072 35 L CA 0.682 55.467 54.840 -0.091 0.000 0.787 35 L CB -0.465 41.542 42.059 -0.088 0.000 0.957 35 L HN 0.296 nan 8.230 nan 0.000 0.459 36 L N -0.263 120.887 121.223 -0.122 0.000 2.012 36 L HA -0.168 4.173 4.340 0.000 0.000 0.210 36 L C 2.390 179.202 176.870 -0.097 0.000 1.073 36 L CA 1.559 56.326 54.840 -0.122 0.000 0.748 36 L CB -0.382 41.567 42.059 -0.184 0.000 0.891 36 L HN -0.074 nan 8.230 nan 0.000 0.431 37 V N -0.355 119.500 119.914 -0.099 0.000 2.469 37 V HA -0.306 3.814 4.120 0.000 0.000 0.251 37 V C 2.437 178.498 176.094 -0.055 0.000 1.064 37 V CA 1.909 64.167 62.300 -0.070 0.000 1.066 37 V CB -0.373 31.407 31.823 -0.072 0.000 0.667 37 V HN 0.440 nan 8.190 nan 0.000 0.461 38 I N -0.861 119.672 120.570 -0.062 0.000 2.202 38 I HA -0.148 4.022 4.170 0.000 0.000 0.242 38 I C 2.329 178.423 176.117 -0.038 0.000 1.091 38 I CA 1.320 62.587 61.300 -0.055 0.000 1.368 38 I CB -0.720 37.246 38.000 -0.057 0.000 1.058 38 I HN 0.081 nan 8.210 nan 0.000 0.410 39 V N 0.657 120.547 119.914 -0.040 0.000 2.282 39 V HA -0.325 3.795 4.120 0.000 0.000 0.249 39 V C 2.457 178.549 176.094 -0.003 0.000 1.057 39 V CA 1.771 64.056 62.300 -0.026 0.000 1.032 39 V CB -0.715 31.080 31.823 -0.046 0.000 0.645 39 V HN 0.322 nan 8.190 nan 0.000 0.447 40 L N -0.668 120.546 121.223 -0.014 0.000 1.924 40 L HA -0.237 4.103 4.340 0.000 0.000 0.222 40 L C 2.482 179.404 176.870 0.086 0.000 1.081 40 L CA 1.990 56.840 54.840 0.017 0.000 0.780 40 L CB -0.945 41.119 42.059 0.009 0.000 0.891 40 L HN 0.278 nan 8.230 nan 0.000 0.434 41 L N -0.363 120.893 121.223 0.057 0.000 2.151 41 L HA -0.291 4.050 4.340 0.000 0.000 0.215 41 L C 2.789 179.688 176.870 0.049 0.000 1.084 41 L CA 1.455 56.317 54.840 0.036 0.000 0.764 41 L CB -1.072 40.923 42.059 -0.107 0.000 0.891 41 L HN 0.416 nan 8.230 nan 0.000 0.435 42 A N 0.455 123.300 122.820 0.041 0.000 1.854 42 A HA -0.044 4.276 4.320 0.000 0.000 0.214 42 A C 2.453 180.130 177.584 0.155 0.000 1.192 42 A CA 1.570 53.644 52.037 0.061 0.000 0.611 42 A CB -1.114 17.901 19.000 0.025 0.000 0.832 42 A HN 0.410 nan 8.150 nan 0.000 0.442 43 G N -0.818 108.082 108.800 0.166 0.000 2.408 43 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 43 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 43 G C 1.778 176.905 174.900 0.378 0.000 1.150 43 G CA 1.261 46.508 45.100 0.246 0.000 0.776 43 G HN 0.458 nan 8.290 nan 0.000 0.542 44 S N 0.356 116.298 115.700 0.404 0.000 2.378 44 S HA -0.137 4.333 4.470 0.000 0.000 0.221 44 S C 1.564 176.470 174.600 0.511 0.000 1.037 44 S CA 1.107 59.604 58.200 0.494 0.000 1.069 44 S CB -0.464 63.079 63.200 0.571 0.000 1.006 44 S HN 0.410 nan 8.310 nan 0.000 0.423 45 Y N 1.039 121.515 120.300 0.293 0.000 2.550 45 Y HA 0.417 4.967 4.550 0.000 0.000 0.351 45 Y C 1.046 177.146 175.900 0.334 0.000 1.160 45 Y CA -0.401 57.933 58.100 0.390 0.000 1.337 45 Y CB -0.544 37.920 38.460 0.007 0.000 1.196 45 Y HN 0.174 nan 8.280 nan 0.000 0.498 46 L N -2.135 119.317 121.223 0.382 0.000 2.860 46 L HA 0.301 4.641 4.340 0.000 0.000 0.251 46 L C 2.115 179.095 176.870 0.185 0.000 1.041 46 L CA 0.632 55.627 54.840 0.259 0.000 0.985 46 L CB -0.207 41.978 42.059 0.210 0.000 1.656 46 L HN 0.049 nan 8.230 nan 0.000 0.526 47 A N -0.389 122.533 122.820 0.169 0.000 1.929 47 A HA -0.058 4.262 4.320 0.000 0.000 0.216 47 A C 2.001 179.543 177.584 -0.070 0.000 1.176 47 A CA 1.688 53.747 52.037 0.036 0.000 0.628 47 A CB -0.628 18.332 19.000 -0.068 0.000 0.816 47 A HN 0.203 nan 8.150 nan 0.000 0.444 48 V N 0.871 120.736 119.914 -0.081 0.000 2.220 48 V HA -0.274 3.846 4.120 0.000 0.000 0.246 48 V C 2.392 178.375 176.094 -0.186 0.000 1.049 48 V CA 2.161 64.314 62.300 -0.245 0.000 1.003 48 V CB -1.079 30.408 31.823 -0.561 0.000 0.634 48 V HN 0.752 nan 8.190 nan 0.000 0.444 49 L N -0.112 121.062 121.223 -0.080 0.000 2.740 49 L HA 0.142 4.482 4.340 0.000 0.000 0.242 49 L C 1.656 178.534 176.870 0.014 0.000 1.175 49 L CA 1.890 56.727 54.840 -0.006 0.000 0.859 49 L CB -1.183 40.949 42.059 0.122 0.000 0.992 49 L HN 0.161 nan 8.230 nan 0.000 0.454 50 A N -1.147 121.672 122.820 -0.001 0.000 2.192 50 A HA 0.244 4.565 4.320 0.000 0.000 0.208 50 A C 2.081 179.642 177.584 -0.039 0.000 1.220 50 A CA 0.078 52.132 52.037 0.028 0.000 0.900 50 A CB 0.145 19.210 19.000 0.109 0.000 0.937 50 A HN 0.416 nan 8.150 nan 0.000 0.487 51 E N -0.635 119.508 120.200 -0.096 0.000 2.364 51 E HA 0.026 4.377 4.350 0.000 0.000 0.203 51 E C 1.789 178.305 176.600 -0.139 0.000 0.888 51 E CA 0.155 56.476 56.400 -0.132 0.000 0.989 51 E CB -0.031 29.553 29.700 -0.194 0.000 0.985 51 E HN 0.461 nan 8.360 nan 0.000 0.499 52 R N 1.531 121.937 120.500 -0.156 0.000 2.234 52 R HA -0.167 4.174 4.340 0.000 0.000 0.262 52 R C 0.998 177.228 176.300 -0.116 0.000 1.150 52 R CA 1.874 57.879 56.100 -0.158 0.000 0.981 52 R CB -0.339 29.858 30.300 -0.171 0.000 0.899 52 R HN 0.092 nan 8.270 nan 0.000 0.458 53 G N -1.345 107.398 108.800 -0.096 0.000 3.565 53 G HA2 0.683 4.643 3.960 0.000 0.000 0.346 53 G HA3 0.683 4.643 3.960 0.000 0.000 0.346 53 G C -1.341 173.513 174.900 -0.078 0.000 1.363 53 G CA 0.138 45.191 45.100 -0.079 0.000 1.134 53 G HN 0.514 nan 8.290 nan 0.000 0.471 54 A N 2.656 125.426 122.820 -0.083 0.000 2.489 54 A HA 0.720 5.040 4.320 0.000 0.000 0.293 54 A C -2.502 175.032 177.584 -0.083 0.000 1.004 54 A CA -0.764 51.226 52.037 -0.079 0.000 0.626 54 A CB 0.149 19.099 19.000 -0.083 0.000 1.345 54 A HN 0.135 nan 8.150 nan 0.000 0.447 55 P HA 0.113 nan 4.420 nan 0.000 0.240 55 P C 0.751 177.992 177.300 -0.097 0.000 1.186 55 P CA 1.464 64.521 63.100 -0.072 0.000 0.755 55 P CB -0.277 31.390 31.700 -0.054 0.000 0.870 56 G N -0.272 108.454 108.800 -0.123 0.000 2.537 56 G HA2 0.491 4.452 3.960 0.000 0.000 0.273 56 G HA3 0.491 4.452 3.960 0.000 0.000 0.273 56 G C 0.261 175.042 174.900 -0.198 0.000 1.189 56 G CA -0.102 44.892 45.100 -0.178 0.000 0.881 56 G HN 0.272 nan 8.290 nan 0.000 0.535 57 A N -0.063 122.589 122.820 -0.280 0.000 2.297 57 A HA 0.143 4.463 4.320 0.000 0.000 0.279 57 A C 1.549 179.013 177.584 -0.200 0.000 1.219 57 A CA 0.519 52.405 52.037 -0.253 0.000 0.827 57 A CB -0.209 18.574 19.000 -0.362 0.000 1.129 57 A HN 0.721 nan 8.150 nan 0.000 0.511 58 Q N -1.236 118.474 119.800 -0.150 0.000 2.576 58 Q HA -0.023 4.317 4.340 0.000 0.000 0.218 58 Q C 0.397 176.306 176.000 -0.152 0.000 0.983 58 Q CA 0.249 55.982 55.803 -0.117 0.000 0.920 58 Q CB -0.609 28.097 28.738 -0.053 0.000 0.973 58 Q HN 0.602 nan 8.270 nan 0.000 0.528 59 L N 1.378 122.464 121.223 -0.228 0.000 2.994 59 L HA -0.028 4.312 4.340 0.000 0.000 0.256 59 L C 1.103 177.816 176.870 -0.260 0.000 1.315 59 L CA -0.105 54.560 54.840 -0.291 0.000 1.143 59 L CB -0.454 41.331 42.059 -0.457 0.000 1.530 59 L HN 0.295 nan 8.230 nan 0.000 0.422 60 I N -5.487 114.950 120.570 -0.222 0.000 4.009 60 I HA 0.322 4.492 4.170 0.000 0.000 0.331 60 I C 0.367 176.322 176.117 -0.270 0.000 1.462 60 I CA -0.200 60.962 61.300 -0.231 0.000 1.117 60 I CB 0.103 38.000 38.000 -0.171 0.000 1.091 60 I HN 0.146 nan 8.210 nan 0.000 0.410 61 T N -0.188 114.206 114.554 -0.267 0.000 2.928 61 T HA 0.534 4.884 4.350 0.000 0.000 0.296 61 T C 0.116 174.659 174.700 -0.262 0.000 1.000 61 T CA -0.180 61.766 62.100 -0.257 0.000 0.989 61 T CB 1.650 70.448 68.868 -0.117 0.000 1.005 61 T HN 0.169 nan 8.240 nan 0.000 0.442 62 Y N 2.266 122.435 120.300 -0.218 0.000 2.128 62 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 62 Y C -0.605 175.136 175.900 -0.265 0.000 1.154 62 Y CA 1.096 58.935 58.100 -0.434 0.000 1.149 62 Y CB -1.764 36.216 38.460 -0.800 0.000 0.976 62 Y HN 0.517 nan 8.280 nan 0.000 0.505 63 P HA -0.061 nan 4.420 nan 0.000 0.236 63 P C 1.359 178.728 177.300 0.116 0.000 1.172 63 P CA 1.968 65.117 63.100 0.082 0.000 0.759 63 P CB -0.161 31.579 31.700 0.067 0.000 0.843 64 R N -0.329 120.227 120.500 0.093 0.000 2.167 64 R HA 0.451 4.791 4.340 0.000 0.000 0.201 64 R C 2.224 178.665 176.300 0.234 0.000 1.024 64 R CA 0.994 57.184 56.100 0.150 0.000 1.053 64 R CB -1.457 28.879 30.300 0.060 0.000 0.987 64 R HN 0.183 nan 8.270 nan 0.000 0.493 65 A N 1.363 124.279 122.820 0.161 0.000 1.940 65 A HA 0.020 4.340 4.320 0.000 0.000 0.219 65 A C 2.345 180.197 177.584 0.447 0.000 1.176 65 A CA 1.355 53.559 52.037 0.279 0.000 0.631 65 A CB -0.486 18.627 19.000 0.188 0.000 0.814 65 A HN 0.435 nan 8.150 nan 0.000 0.446 66 L N -1.449 119.984 121.223 0.350 0.000 1.951 66 L HA -0.269 4.071 4.340 0.000 0.000 0.222 66 L C 2.642 179.714 176.870 0.337 0.000 1.078 66 L CA 2.324 57.367 54.840 0.339 0.000 0.778 66 L CB -0.837 41.413 42.059 0.317 0.000 0.893 66 L HN 0.861 nan 8.230 nan 0.000 0.436 67 W N -0.056 121.360 121.300 0.193 0.000 2.336 67 W HA -0.297 4.363 4.660 0.000 0.000 0.277 67 W C 2.207 178.864 176.519 0.230 0.000 1.211 67 W CA 1.421 58.873 57.345 0.179 0.000 1.187 67 W CB -0.324 29.231 29.460 0.159 0.000 1.132 67 W HN 0.446 nan 8.180 nan 0.000 0.562 68 W N 1.470 122.769 121.300 -0.003 0.000 2.481 68 W HA -0.031 4.629 4.660 0.000 0.000 0.293 68 W C 2.604 179.066 176.519 -0.095 0.000 1.201 68 W CA 2.212 59.497 57.345 -0.101 0.000 1.328 68 W CB -0.823 28.651 29.460 0.024 0.000 1.112 68 W HN -0.323 nan 8.180 nan 0.000 0.546 69 S N 0.703 116.296 115.700 -0.179 0.000 2.359 69 S HA -0.228 4.242 4.470 0.000 0.000 0.224 69 S C 1.835 176.201 174.600 -0.390 0.000 1.035 69 S CA 1.961 59.897 58.200 -0.440 0.000 1.018 69 S CB -0.855 62.313 63.200 -0.054 0.000 0.876 69 S HN 0.151 nan 8.310 nan 0.000 0.448 70 V N 1.810 121.588 119.914 -0.228 0.000 2.233 70 V HA -0.207 3.913 4.120 0.000 0.000 0.247 70 V C 2.944 178.830 176.094 -0.346 0.000 1.050 70 V CA 2.457 64.633 62.300 -0.207 0.000 1.010 70 V CB -1.524 30.243 31.823 -0.094 0.000 0.637 70 V HN 0.719 nan 8.190 nan 0.000 0.444 71 E N -0.154 119.721 120.200 -0.542 0.000 2.058 71 E HA -0.316 4.034 4.350 0.000 0.000 0.194 71 E C 2.143 178.474 176.600 -0.449 0.000 0.997 71 E CA 2.341 58.403 56.400 -0.563 0.000 0.801 71 E CB -1.459 27.855 29.700 -0.642 0.000 0.746 71 E HN 0.700 nan 8.360 nan 0.000 0.450 72 T N 0.254 114.480 114.554 -0.546 0.000 2.674 72 T HA 0.033 4.384 4.350 0.000 0.000 0.265 72 T C 2.401 176.890 174.700 -0.351 0.000 1.039 72 T CA 2.005 63.797 62.100 -0.514 0.000 1.150 72 T CB -0.580 67.743 68.868 -0.910 0.000 0.864 72 T HN 0.635 nan 8.240 nan 0.000 0.427 73 A N 1.321 123.943 122.820 -0.331 0.000 1.940 73 A HA -0.137 4.183 4.320 0.000 0.000 0.219 73 A C 2.467 179.998 177.584 -0.088 0.000 1.176 73 A CA 2.061 53.994 52.037 -0.173 0.000 0.631 73 A CB -1.129 17.794 19.000 -0.129 0.000 0.814 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 T N -0.488 113.981 114.554 -0.141 0.000 3.085 74 T HA 0.102 4.452 4.350 0.000 0.000 0.263 74 T C 0.901 175.475 174.700 -0.210 0.000 1.127 74 T CA 1.309 63.310 62.100 -0.164 0.000 1.103 74 T CB -0.582 68.164 68.868 -0.203 0.000 0.921 74 T HN 1.166 nan 8.240 nan 0.000 0.510 75 T N 0.689 115.114 114.554 -0.214 0.000 3.247 75 T HA -0.172 4.178 4.350 0.000 0.000 0.434 75 T C 0.501 175.066 174.700 -0.225 0.000 0.770 75 T CA 0.507 62.487 62.100 -0.200 0.000 2.236 75 T CB -1.835 66.946 68.868 -0.145 0.000 1.678 75 T HN 0.210 nan 8.240 nan 0.000 0.645 76 V N 2.050 121.789 119.914 -0.291 0.000 3.473 76 V HA 0.491 4.611 4.120 0.000 0.000 0.253 76 V C 2.168 178.055 176.094 -0.345 0.000 1.340 76 V CA 0.388 62.474 62.300 -0.356 0.000 1.103 76 V CB -0.013 31.495 31.823 -0.525 0.000 0.881 76 V HN 1.835 nan 8.190 nan 0.000 0.451 77 G N 0.650 109.278 108.800 -0.288 0.000 2.247 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 77 G C 0.197 175.038 174.900 -0.099 0.000 0.852 77 G CA 0.787 45.794 45.100 -0.155 0.000 1.281 77 G HN 0.351 nan 8.290 nan 0.000 0.378 78 Y N 0.276 120.570 120.300 -0.010 0.000 2.224 78 Y HA 0.117 4.667 4.550 0.000 0.000 0.289 78 Y C 2.762 178.702 175.900 0.067 0.000 1.146 78 Y CA 1.889 60.019 58.100 0.049 0.000 1.182 78 Y CB -0.129 38.401 38.460 0.116 0.000 0.983 78 Y HN 1.371 nan 8.280 nan 0.000 0.524 79 G N -0.496 108.451 108.800 0.246 0.000 2.234 79 G HA2 -0.345 3.615 3.960 0.000 0.000 0.235 79 G HA3 -0.345 3.615 3.960 0.000 0.000 0.235 79 G C 1.136 176.215 174.900 0.298 0.000 0.997 79 G CA 0.575 45.775 45.100 0.167 0.000 0.623 79 G HN 0.473 nan 8.290 nan 0.000 0.514 80 D N 0.563 121.158 120.400 0.325 0.000 2.265 80 D HA -0.021 4.620 4.640 0.000 0.000 0.208 80 D C 1.007 177.496 176.300 0.315 0.000 0.977 80 D CA 1.225 55.402 54.000 0.294 0.000 0.871 80 D CB 0.169 41.153 40.800 0.306 0.000 0.925 80 D HN 0.560 nan 8.370 nan 0.000 0.485 81 L N -0.669 120.794 121.223 0.401 0.000 2.506 81 L HA 0.452 4.793 4.340 0.000 0.000 0.257 81 L C -1.467 175.689 176.870 0.477 0.000 0.964 81 L CA -1.357 53.672 54.840 0.315 0.000 0.836 81 L CB 2.323 44.533 42.059 0.252 0.000 1.384 81 L HN 0.074 nan 8.230 nan 0.000 0.410 82 Y N 0.933 121.208 120.300 -0.042 0.000 2.638 82 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 82 Y C -3.207 172.569 175.900 -0.206 0.000 1.182 82 Y CA -2.308 55.763 58.100 -0.048 0.000 1.102 82 Y CB 0.567 39.089 38.460 0.103 0.000 1.343 82 Y HN 0.238 nan 8.280 nan 0.000 0.463 83 P HA 0.353 nan 4.420 nan 0.000 0.277 83 P C -0.018 177.259 177.300 -0.038 0.000 1.240 83 P CA -0.354 62.635 63.100 -0.185 0.000 0.798 83 P CB 2.510 34.130 31.700 -0.133 0.000 0.979 84 V N -0.729 119.133 119.914 -0.087 0.000 3.485 84 V HA 0.085 4.205 4.120 0.000 0.000 0.280 84 V C 0.746 176.838 176.094 -0.003 0.000 1.495 84 V CA 0.331 62.614 62.300 -0.028 0.000 1.018 84 V CB -0.284 31.486 31.823 -0.089 0.000 0.818 84 V HN 0.471 nan 8.190 nan 0.000 0.436 85 T N 2.233 116.779 114.554 -0.013 0.000 2.884 85 T HA 0.295 4.645 4.350 0.000 0.000 0.298 85 T C 1.060 175.827 174.700 0.113 0.000 0.998 85 T CA -0.061 62.052 62.100 0.022 0.000 1.124 85 T CB 1.998 70.875 68.868 0.016 0.000 0.931 85 T HN 0.080 nan 8.240 nan 0.000 0.531 86 L N 2.756 124.062 121.223 0.138 0.000 2.021 86 L HA -0.095 4.245 4.340 0.000 0.000 0.215 86 L C 2.130 179.281 176.870 0.469 0.000 1.074 86 L CA 1.841 56.842 54.840 0.268 0.000 0.760 86 L CB -0.614 41.606 42.059 0.269 0.000 0.889 86 L HN 0.768 nan 8.230 nan 0.000 0.433 87 W N -0.636 120.671 121.300 0.012 0.000 2.354 87 W HA -0.153 4.507 4.660 0.000 0.000 0.315 87 W C 2.281 178.818 176.519 0.031 0.000 1.206 87 W CA 0.560 57.918 57.345 0.022 0.000 1.290 87 W CB -0.691 28.778 29.460 0.015 0.000 1.152 87 W HN 0.384 nan 8.180 nan 0.000 0.489 88 G N 0.575 109.528 108.800 0.254 0.000 2.507 88 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 88 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 88 G C 1.498 176.472 174.900 0.124 0.000 1.119 88 G CA 0.778 45.939 45.100 0.102 0.000 0.751 88 G HN 0.219 nan 8.290 nan 0.000 0.574 89 R N -0.672 119.919 120.500 0.152 0.000 2.115 89 R HA 0.022 4.362 4.340 0.000 0.000 0.226 89 R C 2.613 178.997 176.300 0.140 0.000 1.100 89 R CA 0.867 57.064 56.100 0.162 0.000 0.980 89 R CB -0.758 29.629 30.300 0.145 0.000 0.875 89 R HN 0.403 nan 8.270 nan 0.000 0.445 90 C N 0.393 119.744 119.300 0.086 0.000 2.442 90 C HA -0.083 4.377 4.460 0.000 0.000 0.279 90 C C 2.782 177.799 174.990 0.045 0.000 1.237 90 C CA 0.685 59.697 59.018 -0.009 0.000 1.722 90 C CB -0.720 26.902 27.740 -0.196 0.000 2.056 90 C HN 0.252 nan 8.230 nan 0.000 0.469 91 V N 1.589 121.556 119.914 0.087 0.000 2.428 91 V HA -0.312 3.809 4.120 0.000 0.000 0.255 91 V C 2.553 178.804 176.094 0.261 0.000 1.080 91 V CA 2.322 64.723 62.300 0.169 0.000 1.083 91 V CB -1.380 30.590 31.823 0.245 0.000 0.665 91 V HN 0.662 nan 8.190 nan 0.000 0.461 92 A N -0.365 122.673 122.820 0.364 0.000 1.845 92 A HA -0.169 4.152 4.320 0.000 0.000 0.215 92 A C 2.423 180.062 177.584 0.092 0.000 1.195 92 A CA 2.082 54.331 52.037 0.352 0.000 0.616 92 A CB -0.892 18.391 19.000 0.472 0.000 0.832 92 A HN 0.282 nan 8.150 nan 0.000 0.443 93 V N -0.338 119.625 119.914 0.081 0.000 2.233 93 V HA -0.321 3.799 4.120 0.000 0.000 0.252 93 V C 2.605 178.693 176.094 -0.009 0.000 1.063 93 V CA 2.391 64.704 62.300 0.022 0.000 1.032 93 V CB -0.822 31.009 31.823 0.013 0.000 0.645 93 V HN 0.385 nan 8.190 nan 0.000 0.446 94 V N -0.635 119.276 119.914 -0.005 0.000 2.219 94 V HA -0.273 3.847 4.120 0.000 0.000 0.248 94 V C 2.418 178.486 176.094 -0.043 0.000 1.053 94 V CA 2.386 64.673 62.300 -0.022 0.000 1.009 94 V CB -0.595 31.220 31.823 -0.013 0.000 0.636 94 V HN 0.461 nan 8.190 nan 0.000 0.445 95 V N -1.125 118.754 119.914 -0.057 0.000 2.944 95 V HA -0.330 3.790 4.120 0.000 0.000 0.265 95 V C 2.013 178.016 176.094 -0.151 0.000 1.125 95 V CA 2.398 64.622 62.300 -0.127 0.000 1.145 95 V CB -0.255 31.422 31.823 -0.242 0.000 0.725 95 V HN 0.525 nan 8.190 nan 0.000 0.510 96 M N -0.663 118.867 119.600 -0.116 0.000 2.142 96 M HA -0.026 4.454 4.480 0.000 0.000 0.256 96 M C 2.207 178.470 176.300 -0.062 0.000 1.098 96 M CA 2.258 57.497 55.300 -0.102 0.000 1.151 96 M CB -0.305 32.251 32.600 -0.074 0.000 1.299 96 M HN 0.362 nan 8.290 nan 0.000 0.431 97 V N -0.230 119.657 119.914 -0.044 0.000 2.278 97 V HA -0.286 3.834 4.120 0.000 0.000 0.251 97 V C 2.209 178.286 176.094 -0.029 0.000 1.062 97 V CA 2.128 64.410 62.300 -0.030 0.000 1.038 97 V CB -1.873 29.934 31.823 -0.027 0.000 0.646 97 V HN 0.495 nan 8.190 nan 0.000 0.447 98 A N 1.027 123.821 122.820 -0.043 0.000 1.954 98 A HA -0.170 4.151 4.320 0.000 0.000 0.222 98 A C 2.435 179.994 177.584 -0.043 0.000 1.199 98 A CA 2.991 54.996 52.037 -0.053 0.000 0.657 98 A CB -1.708 17.252 19.000 -0.066 0.000 0.823 98 A HN 0.933 nan 8.150 nan 0.000 0.463 99 G N -0.427 108.364 108.800 -0.015 0.000 2.404 99 G HA2 -0.057 3.903 3.960 0.000 0.000 0.213 99 G HA3 -0.057 3.903 3.960 0.000 0.000 0.213 99 G C 1.506 176.501 174.900 0.159 0.000 1.189 99 G CA 0.874 46.027 45.100 0.089 0.000 0.796 99 G HN 0.511 nan 8.290 nan 0.000 0.532 100 I N 0.807 121.416 120.570 0.064 0.000 2.335 100 I HA -0.172 3.998 4.170 0.000 0.000 0.251 100 I C 2.811 178.967 176.117 0.065 0.000 1.129 100 I CA 1.301 62.632 61.300 0.053 0.000 1.402 100 I CB -0.456 37.547 38.000 0.006 0.000 1.069 100 I HN 0.106 nan 8.210 nan 0.000 0.424 101 T N -0.346 114.228 114.554 0.033 0.000 2.739 101 T HA -0.129 4.221 4.350 0.000 0.000 0.249 101 T C 2.116 176.811 174.700 -0.009 0.000 1.050 101 T CA 1.578 63.684 62.100 0.010 0.000 1.165 101 T CB -0.196 68.664 68.868 -0.014 0.000 0.872 101 T HN 0.437 nan 8.240 nan 0.000 0.411 102 S N 0.714 116.376 115.700 -0.063 0.000 2.413 102 S HA -0.193 4.277 4.470 0.000 0.000 0.237 102 S C 1.752 176.221 174.600 -0.219 0.000 1.044 102 S CA 1.523 59.620 58.200 -0.171 0.000 1.024 102 S CB -0.719 62.321 63.200 -0.267 0.000 0.829 102 S HN 0.397 nan 8.310 nan 0.000 0.475 103 F N 1.723 121.636 119.950 -0.061 0.000 2.335 103 F HA 0.293 4.820 4.527 0.000 0.000 0.296 103 F C 2.647 178.421 175.800 -0.044 0.000 1.091 103 F CA 0.418 58.383 58.000 -0.059 0.000 1.399 103 F CB -1.056 37.908 39.000 -0.060 0.000 1.067 103 F HN 0.349 nan 8.300 nan 0.000 0.520 104 G N 0.245 109.128 108.800 0.138 0.000 2.446 104 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 104 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 104 G C 1.772 176.706 174.900 0.057 0.000 1.168 104 G CA 0.976 46.125 45.100 0.082 0.000 0.771 104 G HN 0.246 nan 8.290 nan 0.000 0.551 105 L N 0.266 121.503 121.223 0.024 0.000 1.990 105 L HA -0.158 4.182 4.340 0.000 0.000 0.213 105 L C 3.120 180.003 176.870 0.021 0.000 1.072 105 L CA 1.291 56.138 54.840 0.012 0.000 0.755 105 L CB -0.573 41.467 42.059 -0.032 0.000 0.889 105 L HN 0.118 nan 8.230 nan 0.000 0.432 106 V N -1.284 118.622 119.914 -0.012 0.000 2.439 106 V HA -0.379 3.742 4.120 0.000 0.000 0.253 106 V C 2.449 178.575 176.094 0.054 0.000 1.074 106 V CA 2.330 64.619 62.300 -0.019 0.000 1.076 106 V CB -0.922 30.888 31.823 -0.022 0.000 0.664 106 V HN 0.525 nan 8.190 nan 0.000 0.461 107 T N -0.474 114.126 114.554 0.078 0.000 2.812 107 T HA -0.023 4.327 4.350 0.000 0.000 0.264 107 T C 2.045 176.799 174.700 0.091 0.000 1.042 107 T CA 1.339 63.486 62.100 0.078 0.000 1.140 107 T CB -0.235 68.676 68.868 0.071 0.000 0.870 107 T HN 0.584 nan 8.240 nan 0.000 0.445 108 A N 1.695 124.572 122.820 0.094 0.000 1.851 108 A HA 0.048 4.368 4.320 0.000 0.000 0.216 108 A C 2.637 180.333 177.584 0.187 0.000 1.195 108 A CA 2.187 54.292 52.037 0.114 0.000 0.622 108 A CB -1.402 17.656 19.000 0.096 0.000 0.831 108 A HN 0.518 nan 8.150 nan 0.000 0.444 109 A N -0.605 122.354 122.820 0.230 0.000 1.881 109 A HA -0.198 4.122 4.320 0.000 0.000 0.219 109 A C 2.070 179.950 177.584 0.494 0.000 1.215 109 A CA 2.157 54.454 52.037 0.433 0.000 0.648 109 A CB -0.856 18.352 19.000 0.347 0.000 0.832 109 A HN 0.473 nan 8.150 nan 0.000 0.455 110 L N -0.582 120.844 121.223 0.339 0.000 2.083 110 L HA -0.128 4.213 4.340 0.000 0.000 0.209 110 L C 2.993 179.835 176.870 -0.045 0.000 1.083 110 L CA 1.819 56.733 54.840 0.124 0.000 0.752 110 L CB -0.803 41.248 42.059 -0.013 0.000 0.899 110 L HN 0.427 nan 8.230 nan 0.000 0.433 111 A N -1.123 121.731 122.820 0.058 0.000 1.972 111 A HA -0.240 4.080 4.320 0.000 0.000 0.219 111 A C 2.485 180.131 177.584 0.103 0.000 1.169 111 A CA 2.295 54.380 52.037 0.081 0.000 0.635 111 A CB -0.931 18.123 19.000 0.090 0.000 0.810 111 A HN 0.515 nan 8.150 nan 0.000 0.446 112 T N -4.956 109.662 114.554 0.105 0.000 2.976 112 T HA -0.148 4.202 4.350 0.000 0.000 0.257 112 T C 1.537 176.223 174.700 -0.024 0.000 1.051 112 T CA 1.227 63.333 62.100 0.011 0.000 1.141 112 T CB -0.468 68.347 68.868 -0.088 0.000 0.881 112 T HN 0.551 nan 8.240 nan 0.000 0.461 113 W N 0.420 121.617 121.300 -0.172 0.000 2.747 113 W HA 0.218 4.878 4.660 0.000 0.000 0.244 113 W C 0.586 177.129 176.519 0.040 0.000 1.270 113 W CA -0.216 56.991 57.345 -0.231 0.000 1.333 113 W CB -0.368 28.765 29.460 -0.544 0.000 1.139 113 W HN 0.227 nan 8.180 nan 0.000 0.662 114 F N -1.898 117.972 119.950 -0.133 0.000 2.717 114 F HA 0.143 4.670 4.527 0.000 0.000 0.297 114 F C 1.795 177.477 175.800 -0.197 0.000 1.113 114 F CA 0.097 57.966 58.000 -0.218 0.000 1.319 114 F CB -0.642 38.326 39.000 -0.053 0.000 1.097 114 F HN -0.283 nan 8.300 nan 0.000 0.595 115 V N -0.891 119.041 119.914 0.030 0.000 2.992 115 V HA 0.081 4.201 4.120 0.000 0.000 0.250 115 V C 2.218 178.250 176.094 -0.104 0.000 1.090 115 V CA 1.302 63.580 62.300 -0.037 0.000 1.101 115 V CB -0.601 31.207 31.823 -0.025 0.000 0.743 115 V HN 0.285 nan 8.190 nan 0.000 0.468 116 G N 0.380 109.086 108.800 -0.156 0.000 3.262 116 G HA2 -0.043 3.917 3.960 0.000 0.000 0.222 116 G HA3 -0.043 3.917 3.960 0.000 0.000 0.222 116 G C 0.802 175.577 174.900 -0.208 0.000 1.269 116 G CA -0.035 44.953 45.100 -0.187 0.000 1.032 116 G HN 0.244 nan 8.290 nan 0.000 0.502 117 R N 0.134 120.522 120.500 -0.187 0.000 2.647 117 R HA 0.106 4.447 4.340 0.000 0.000 0.295 117 R C 0.667 176.885 176.300 -0.138 0.000 1.267 117 R CA 0.039 56.026 56.100 -0.188 0.000 1.386 117 R CB 0.251 30.395 30.300 -0.261 0.000 1.309 117 R HN 0.742 nan 8.270 nan 0.000 0.692 118 E N -0.905 119.230 120.200 -0.107 0.000 2.413 118 E HA -0.008 4.342 4.350 0.000 0.000 0.203 118 E C 0.609 177.167 176.600 -0.070 0.000 0.957 118 E CA -0.196 56.155 56.400 -0.082 0.000 0.950 118 E CB 0.232 29.892 29.700 -0.068 0.000 0.957 118 E HN 0.280 nan 8.360 nan 0.000 0.497 119 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 119 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481