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 2ih1_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWACE DATA SEQUENCE TATTVXYGDL YPVTLWGRLV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE R 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 0.000 174.589 174.600 -0.019 0.000 1.055 22 S CA 0.000 58.201 58.200 0.002 0.000 1.107 22 S CB 0.000 63.213 63.200 0.021 0.000 0.593 23 A N 1.232 124.028 122.820 -0.040 0.000 2.520 23 A HA 0.368 4.688 4.320 -0.000 0.000 0.235 23 A C 1.361 178.764 177.584 -0.301 0.000 1.065 23 A CA 0.361 52.276 52.037 -0.204 0.000 0.764 23 A CB -0.351 18.404 19.000 -0.408 0.000 1.002 23 A HN 1.272 nan 8.150 nan 0.000 0.502 24 L N 2.351 123.452 121.223 -0.203 0.000 1.978 24 L HA -0.283 4.057 4.340 -0.000 0.000 0.218 24 L C 2.432 179.206 176.870 -0.159 0.000 1.075 24 L CA 3.330 58.096 54.840 -0.122 0.000 0.767 24 L CB -1.458 40.580 42.059 -0.035 0.000 0.890 24 L HN 0.987 nan 8.230 nan 0.000 0.434 25 H N -3.681 115.285 119.070 -0.173 0.000 2.357 25 H HA -0.245 4.311 4.556 -0.000 0.000 0.296 25 H C 2.000 177.235 175.328 -0.154 0.000 1.108 25 H CA 2.005 57.901 56.048 -0.253 0.000 1.273 25 H CB -1.439 28.045 29.762 -0.463 0.000 1.367 25 H HN 0.542 nan 8.280 nan 0.000 0.498 26 W N 1.599 122.691 121.300 -0.347 0.000 2.363 26 W HA -0.027 4.633 4.660 -0.000 0.000 0.296 26 W C 2.560 178.991 176.519 -0.146 0.000 1.212 26 W CA 0.403 57.618 57.345 -0.216 0.000 1.260 26 W CB 0.063 29.344 29.460 -0.298 0.000 1.131 26 W HN 0.115 nan 8.180 nan 0.000 0.530 27 R N 0.099 120.648 120.500 0.081 0.000 2.115 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 27 R C 2.249 178.569 176.300 0.033 0.000 1.111 27 R CA 1.351 57.472 56.100 0.035 0.000 0.976 27 R CB -0.849 29.449 30.300 -0.003 0.000 0.870 27 R HN 0.165 nan 8.270 nan 0.000 0.445 28 A N 1.332 124.169 122.820 0.029 0.000 1.930 28 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 28 A C 2.354 179.964 177.584 0.044 0.000 1.176 28 A CA 1.165 53.217 52.037 0.025 0.000 0.632 28 A CB -0.304 18.702 19.000 0.010 0.000 0.819 28 A HN 0.336 nan 8.150 nan 0.000 0.445 29 A N -0.202 122.670 122.820 0.086 0.000 1.855 29 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 29 A C 2.412 180.047 177.584 0.085 0.000 1.191 29 A CA 1.811 53.914 52.037 0.109 0.000 0.613 29 A CB -1.444 17.694 19.000 0.230 0.000 0.829 29 A HN 0.664 nan 8.150 nan 0.000 0.442 30 G N -0.314 108.536 108.800 0.084 0.000 2.459 30 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.217 30 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.217 30 G C 1.787 176.701 174.900 0.024 0.000 1.183 30 G CA 1.722 46.843 45.100 0.035 0.000 0.776 30 G HN 0.864 nan 8.290 nan 0.000 0.552 31 A N 0.585 123.420 122.820 0.024 0.000 1.948 31 A HA 0.316 4.636 4.320 -0.000 0.000 0.220 31 A C 2.087 179.683 177.584 0.019 0.000 1.177 31 A CA 2.058 54.104 52.037 0.016 0.000 0.636 31 A CB -0.382 18.626 19.000 0.014 0.000 0.815 31 A HN 1.133 nan 8.150 nan 0.000 0.449 32 A N -1.380 121.456 122.820 0.027 0.000 3.257 32 A HA 0.552 4.872 4.320 -0.000 0.000 0.308 32 A C 0.796 178.402 177.584 0.037 0.000 1.175 32 A CA 0.405 52.459 52.037 0.028 0.000 1.018 32 A CB -0.028 18.988 19.000 0.027 0.000 1.088 32 A HN 0.220 nan 8.150 nan 0.000 0.567 33 T N -1.360 113.212 114.554 0.030 0.000 3.221 33 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 33 T C 1.872 176.582 174.700 0.018 0.000 0.988 33 T CA 1.140 63.256 62.100 0.026 0.000 1.163 33 T CB -0.185 68.696 68.868 0.022 0.000 1.098 33 T HN 0.107 nan 8.240 nan 0.000 0.422 34 V N 2.325 122.246 119.914 0.012 0.000 2.282 34 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 34 V C 2.437 178.537 176.094 0.009 0.000 1.057 34 V CA 1.584 63.888 62.300 0.007 0.000 1.032 34 V CB -0.683 31.141 31.823 0.002 0.000 0.645 34 V HN 0.267 nan 8.190 nan 0.000 0.447 35 L N -0.785 120.445 121.223 0.012 0.000 2.093 35 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 35 L C 2.182 179.061 176.870 0.016 0.000 1.085 35 L CA 1.627 56.474 54.840 0.013 0.000 0.755 35 L CB -0.498 41.569 42.059 0.015 0.000 0.904 35 L HN 0.321 nan 8.230 nan 0.000 0.435 36 L N -1.421 119.812 121.223 0.017 0.000 2.017 36 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 36 L C 2.361 179.239 176.870 0.013 0.000 1.073 36 L CA 1.726 56.574 54.840 0.015 0.000 0.745 36 L CB -0.652 41.417 42.059 0.018 0.000 0.894 36 L HN 0.055 nan 8.230 nan 0.000 0.432 37 V N -0.050 119.873 119.914 0.015 0.000 2.392 37 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 37 V C 2.528 178.634 176.094 0.020 0.000 1.059 37 V CA 2.173 64.484 62.300 0.018 0.000 1.051 37 V CB -0.554 31.278 31.823 0.015 0.000 0.658 37 V HN 0.449 nan 8.190 nan 0.000 0.455 38 I N -0.576 120.003 120.570 0.016 0.000 2.202 38 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 38 I C 2.365 178.498 176.117 0.028 0.000 1.091 38 I CA 1.167 62.476 61.300 0.015 0.000 1.368 38 I CB -0.365 37.640 38.000 0.008 0.000 1.058 38 I HN 0.143 nan 8.210 nan 0.000 0.410 39 V N 1.265 121.197 119.914 0.029 0.000 2.407 39 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 39 V C 2.385 178.510 176.094 0.051 0.000 1.055 39 V CA 1.590 63.914 62.300 0.041 0.000 1.049 39 V CB -0.495 31.344 31.823 0.028 0.000 0.662 39 V HN 0.367 nan 8.190 nan 0.000 0.455 40 L N -0.804 120.440 121.223 0.035 0.000 2.046 40 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 40 L C 2.385 179.312 176.870 0.094 0.000 1.077 40 L CA 1.564 56.429 54.840 0.042 0.000 0.747 40 L CB -0.590 41.484 42.059 0.026 0.000 0.896 40 L HN 0.304 nan 8.230 nan 0.000 0.432 41 L N -0.476 120.795 121.223 0.081 0.000 2.044 41 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 41 L C 2.904 179.851 176.870 0.130 0.000 1.075 41 L CA 1.094 55.991 54.840 0.095 0.000 0.747 41 L CB -0.833 41.251 42.059 0.043 0.000 0.903 41 L HN 0.202 nan 8.230 nan 0.000 0.435 42 A N 0.599 123.481 122.820 0.104 0.000 1.898 42 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 42 A C 2.380 180.093 177.584 0.216 0.000 1.181 42 A CA 1.595 53.712 52.037 0.134 0.000 0.620 42 A CB -1.197 17.851 19.000 0.080 0.000 0.819 42 A HN 0.432 nan 8.150 nan 0.000 0.442 43 G N -0.910 108.008 108.800 0.196 0.000 2.471 43 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 43 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 43 G C 1.840 176.964 174.900 0.373 0.000 1.125 43 G CA 1.493 46.749 45.100 0.260 0.000 0.775 43 G HN 0.619 nan 8.290 nan 0.000 0.548 44 S N -0.903 115.001 115.700 0.340 0.000 2.388 44 S HA -0.068 4.401 4.470 -0.000 0.000 0.223 44 S C 2.091 176.928 174.600 0.395 0.000 1.034 44 S CA 1.047 59.481 58.200 0.390 0.000 0.963 44 S CB -0.421 62.982 63.200 0.338 0.000 0.827 44 S HN 0.482 nan 8.310 nan 0.000 0.481 45 Y N 1.778 122.219 120.300 0.236 0.000 2.200 45 Y HA 0.143 4.693 4.550 -0.000 0.000 0.290 45 Y C 1.817 177.850 175.900 0.221 0.000 1.137 45 Y CA 1.553 59.800 58.100 0.245 0.000 1.163 45 Y CB -0.257 38.236 38.460 0.056 0.000 0.988 45 Y HN 0.249 nan 8.280 nan 0.000 0.518 46 L N -0.265 121.102 121.223 0.240 0.000 2.217 46 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 46 L C 2.714 179.601 176.870 0.027 0.000 1.107 46 L CA 0.844 55.741 54.840 0.095 0.000 0.783 46 L CB -0.752 41.409 42.059 0.169 0.000 0.919 46 L HN 0.330 nan 8.230 nan 0.000 0.442 47 A N -0.335 122.523 122.820 0.062 0.000 1.930 47 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 47 A C 2.323 179.821 177.584 -0.142 0.000 1.175 47 A CA 1.389 53.384 52.037 -0.069 0.000 0.627 47 A CB -0.638 18.235 19.000 -0.211 0.000 0.815 47 A HN 0.167 nan 8.150 nan 0.000 0.443 48 V N -0.308 119.526 119.914 -0.133 0.000 2.427 48 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 48 V C 2.470 178.443 176.094 -0.202 0.000 1.051 48 V CA 1.849 64.012 62.300 -0.228 0.000 1.048 48 V CB -0.659 30.925 31.823 -0.399 0.000 0.666 48 V HN 0.584 nan 8.190 nan 0.000 0.456 49 L N 0.797 121.900 121.223 -0.200 0.000 2.046 49 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 49 L C 2.382 179.192 176.870 -0.099 0.000 1.077 49 L CA 2.415 57.146 54.840 -0.181 0.000 0.747 49 L CB -0.815 41.099 42.059 -0.242 0.000 0.896 49 L HN 0.223 nan 8.230 nan 0.000 0.432 50 A N -1.332 121.451 122.820 -0.062 0.000 1.970 50 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 50 A C 2.091 179.672 177.584 -0.004 0.000 1.170 50 A CA 1.210 53.258 52.037 0.019 0.000 0.645 50 A CB -0.365 18.700 19.000 0.108 0.000 0.816 50 A HN 0.495 nan 8.150 nan 0.000 0.447 51 E N 0.166 120.322 120.200 -0.073 0.000 2.230 51 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 51 E C 0.428 176.973 176.600 -0.092 0.000 0.987 51 E CA 0.094 56.437 56.400 -0.096 0.000 0.841 51 E CB -0.067 29.534 29.700 -0.165 0.000 0.783 51 E HN 0.492 nan 8.360 nan 0.000 0.481 52 R N 0.101 120.541 120.500 -0.100 0.000 2.442 52 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 52 R C 0.939 177.206 176.300 -0.055 0.000 1.069 52 R CA 0.834 56.880 56.100 -0.089 0.000 1.022 52 R CB 0.559 30.798 30.300 -0.102 0.000 0.976 52 R HN 0.273 nan 8.270 nan 0.000 0.443 53 G N 1.202 109.975 108.800 -0.046 0.000 2.278 53 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.210 53 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.210 53 G C -0.060 174.826 174.900 -0.023 0.000 1.000 53 G CA -0.156 44.928 45.100 -0.027 0.000 0.635 53 G HN 0.785 nan 8.290 nan 0.000 0.495 54 A N 1.639 124.440 122.820 -0.032 0.000 2.294 54 A HA 0.734 5.053 4.320 -0.000 0.000 0.316 54 A C -1.985 175.577 177.584 -0.036 0.000 1.359 54 A CA -1.147 50.873 52.037 -0.028 0.000 0.956 54 A CB 0.302 19.284 19.000 -0.029 0.000 1.155 54 A HN 0.130 nan 8.150 nan 0.000 0.544 55 P HA 0.233 nan 4.420 nan 0.000 0.261 55 P C 1.182 178.463 177.300 -0.033 0.000 1.183 55 P CA 1.965 65.048 63.100 -0.029 0.000 0.761 55 P CB 0.671 32.359 31.700 -0.020 0.000 0.785 56 G N 2.081 110.856 108.800 -0.041 0.000 2.234 56 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 56 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 56 G C 0.475 175.330 174.900 -0.076 0.000 0.997 56 G CA -0.064 45.008 45.100 -0.047 0.000 0.623 56 G HN 0.856 nan 8.290 nan 0.000 0.514 57 A N 0.025 122.793 122.820 -0.086 0.000 2.498 57 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 57 A C 1.041 178.535 177.584 -0.150 0.000 1.068 57 A CA 1.433 53.394 52.037 -0.127 0.000 0.766 57 A CB 0.272 19.200 19.000 -0.119 0.000 1.003 57 A HN 0.540 nan 8.150 nan 0.000 0.497 58 Q N 0.527 120.205 119.800 -0.204 0.000 2.280 58 Q HA 0.150 4.490 4.340 -0.000 0.000 0.228 58 Q C -0.228 175.655 176.000 -0.195 0.000 0.857 58 Q CA -0.209 55.482 55.803 -0.188 0.000 0.939 58 Q CB 0.418 29.033 28.738 -0.206 0.000 1.114 58 Q HN 0.597 nan 8.270 nan 0.000 0.514 59 L N 2.372 123.442 121.223 -0.255 0.000 2.536 59 L HA 0.215 4.555 4.340 -0.000 0.000 0.242 59 L C 0.363 177.083 176.870 -0.251 0.000 1.280 59 L CA 0.378 55.045 54.840 -0.289 0.000 1.221 59 L CB -0.173 41.592 42.059 -0.490 0.000 1.449 59 L HN 0.203 nan 8.230 nan 0.000 0.405 60 I N -2.032 118.412 120.570 -0.210 0.000 4.240 60 I HA 0.341 4.511 4.170 -0.000 0.000 0.331 60 I C -0.071 175.865 176.117 -0.302 0.000 1.381 60 I CA -0.091 61.068 61.300 -0.236 0.000 1.136 60 I CB 0.310 38.202 38.000 -0.181 0.000 1.137 60 I HN 0.324 nan 8.210 nan 0.000 0.411 61 T N -3.375 111.017 114.554 -0.270 0.000 2.893 61 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 61 T C 0.306 174.855 174.700 -0.253 0.000 1.028 61 T CA -0.509 61.408 62.100 -0.305 0.000 0.995 61 T CB 1.596 70.387 68.868 -0.128 0.000 1.051 61 T HN 0.148 nan 8.240 nan 0.000 0.470 62 Y N 0.999 121.326 120.300 0.046 0.000 2.181 62 Y HA 0.025 4.574 4.550 -0.000 0.000 0.288 62 Y C -0.660 175.309 175.900 0.115 0.000 1.146 62 Y CA 1.104 59.255 58.100 0.085 0.000 1.164 62 Y CB -1.883 36.635 38.460 0.095 0.000 0.982 62 Y HN 0.515 nan 8.280 nan 0.000 0.515 63 P HA -0.217 nan 4.420 nan 0.000 0.214 63 P C 1.119 178.548 177.300 0.215 0.000 1.163 63 P CA 2.174 65.387 63.100 0.188 0.000 0.883 63 P CB -0.150 31.623 31.700 0.122 0.000 0.788 64 R N -0.237 120.373 120.500 0.183 0.000 2.189 64 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 64 R C 1.996 178.504 176.300 0.347 0.000 1.092 64 R CA 1.439 57.698 56.100 0.264 0.000 0.989 64 R CB -1.273 29.132 30.300 0.176 0.000 0.876 64 R HN 0.035 nan 8.270 nan 0.000 0.457 65 A N 1.662 124.641 122.820 0.265 0.000 1.968 65 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 65 A C 2.086 179.941 177.584 0.451 0.000 1.169 65 A CA 0.759 52.995 52.037 0.331 0.000 0.638 65 A CB -0.264 18.861 19.000 0.208 0.000 0.812 65 A HN 0.318 nan 8.150 nan 0.000 0.446 66 L N -0.833 120.607 121.223 0.361 0.000 2.109 66 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 66 L C 2.180 179.233 176.870 0.304 0.000 1.086 66 L CA 1.746 56.767 54.840 0.301 0.000 0.760 66 L CB -0.669 41.541 42.059 0.250 0.000 0.910 66 L HN 0.717 nan 8.230 nan 0.000 0.437 67 W N -0.904 120.499 121.300 0.171 0.000 2.381 67 W HA -0.274 4.386 4.660 -0.000 0.000 0.301 67 W C 2.181 178.796 176.519 0.160 0.000 1.205 67 W CA 1.182 58.612 57.345 0.141 0.000 1.285 67 W CB -0.784 28.757 29.460 0.135 0.000 1.133 67 W HN 0.449 nan 8.180 nan 0.000 0.521 68 W N 2.282 123.554 121.300 -0.047 0.000 2.333 68 W HA -0.211 4.449 4.660 -0.000 0.000 0.316 68 W C 2.467 178.891 176.519 -0.158 0.000 1.215 68 W CA 3.597 60.840 57.345 -0.170 0.000 1.278 68 W CB -0.912 28.544 29.460 -0.006 0.000 1.154 68 W HN -0.067 nan 8.180 nan 0.000 0.486 69 A N -0.038 122.531 122.820 -0.418 0.000 1.908 69 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 69 A C 2.032 179.307 177.584 -0.515 0.000 1.181 69 A CA 2.028 53.624 52.037 -0.735 0.000 0.627 69 A CB -1.550 17.324 19.000 -0.209 0.000 0.818 69 A HN 0.475 nan 8.150 nan 0.000 0.445 70 C N 0.149 119.261 119.300 -0.314 0.000 2.429 70 C HA -0.110 4.349 4.460 -0.000 0.000 0.277 70 C C 2.618 177.368 174.990 -0.400 0.000 1.262 70 C CA 1.231 60.096 59.018 -0.255 0.000 1.733 70 C CB -1.325 26.362 27.740 -0.089 0.000 2.010 70 C HN 0.857 nan 8.230 nan 0.000 0.483 71 E N -0.083 119.743 120.200 -0.624 0.000 2.427 71 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 71 E C 1.498 177.794 176.600 -0.506 0.000 1.028 71 E CA 1.296 57.326 56.400 -0.617 0.000 0.864 71 E CB -0.373 28.847 29.700 -0.799 0.000 0.813 71 E HN 0.511 nan 8.360 nan 0.000 0.514 72 T N 0.862 115.065 114.554 -0.585 0.000 2.866 72 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 72 T C 2.043 176.528 174.700 -0.359 0.000 1.033 72 T CA 0.970 62.761 62.100 -0.515 0.000 1.145 72 T CB -0.150 68.231 68.868 -0.811 0.000 0.866 72 T HN 0.351 nan 8.240 nan 0.000 0.434 73 A N 1.862 124.476 122.820 -0.344 0.000 1.978 73 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 73 A C 2.460 179.928 177.584 -0.193 0.000 1.170 73 A CA 2.155 54.060 52.037 -0.220 0.000 0.636 73 A CB -1.082 17.813 19.000 -0.174 0.000 0.810 73 A HN 0.622 nan 8.150 nan 0.000 0.448 74 T N -3.799 110.618 114.554 -0.229 0.000 3.081 74 T HA 0.116 4.466 4.350 -0.000 0.000 0.255 74 T C 1.073 175.622 174.700 -0.251 0.000 1.113 74 T CA 1.611 63.576 62.100 -0.224 0.000 1.082 74 T CB -0.714 68.028 68.868 -0.210 0.000 0.939 74 T HN 1.539 nan 8.240 nan 0.000 0.506 75 T N -1.273 113.132 114.554 -0.249 0.000 5.383 75 T HA -0.214 4.136 4.350 -0.000 0.000 0.279 75 T C 0.291 174.843 174.700 -0.245 0.000 1.930 75 T CA 0.453 62.419 62.100 -0.225 0.000 3.248 75 T CB -2.875 65.879 68.868 -0.191 0.000 1.367 75 T HN 0.439 nan 8.240 nan 0.000 1.030 79 G N 1.273 110.259 108.800 0.309 0.000 2.157 79 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.239 79 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.239 79 G C 0.507 175.636 174.900 0.381 0.000 0.982 79 G CA 0.671 45.969 45.100 0.331 0.000 0.650 79 G HN 0.452 nan 8.290 nan 0.000 0.527 80 D N -0.093 120.512 120.400 0.342 0.000 2.277 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 80 D C 1.083 177.486 176.300 0.171 0.000 0.962 80 D CA 0.848 54.998 54.000 0.249 0.000 0.865 80 D CB 0.215 41.175 40.800 0.266 0.000 0.939 80 D HN 0.550 nan 8.370 nan 0.000 0.510 81 L N -0.420 120.941 121.223 0.230 0.000 2.472 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 81 L C -1.621 175.349 176.870 0.167 0.000 0.963 81 L CA -1.414 53.452 54.840 0.043 0.000 0.829 81 L CB 2.157 44.298 42.059 0.137 0.000 1.348 81 L HN 0.041 nan 8.230 nan 0.000 0.408 82 Y N 1.210 121.494 120.300 -0.025 0.000 2.620 82 Y HA 0.680 5.230 4.550 -0.000 0.000 0.331 82 Y C -3.093 172.696 175.900 -0.185 0.000 1.173 82 Y CA -2.349 55.729 58.100 -0.036 0.000 1.076 82 Y CB 0.578 39.097 38.460 0.098 0.000 1.336 82 Y HN 0.267 nan 8.280 nan 0.000 0.459 83 P HA 0.226 nan 4.420 nan 0.000 0.279 83 P C 0.357 177.706 177.300 0.082 0.000 1.239 83 P CA -0.282 62.768 63.100 -0.082 0.000 0.789 83 P CB 2.378 34.018 31.700 -0.100 0.000 0.933 84 V N -0.691 119.234 119.914 0.018 0.000 3.645 84 V HA 0.144 4.264 4.120 -0.000 0.000 0.275 84 V C 0.908 177.008 176.094 0.010 0.000 1.356 84 V CA 0.717 63.047 62.300 0.050 0.000 1.051 84 V CB -0.579 31.267 31.823 0.037 0.000 0.828 84 V HN 0.649 nan 8.190 nan 0.000 0.441 85 T N -1.991 112.558 114.554 -0.007 0.000 2.902 85 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 85 T C 0.890 175.574 174.700 -0.028 0.000 0.992 85 T CA 0.151 62.244 62.100 -0.012 0.000 1.015 85 T CB 2.164 71.041 68.868 0.015 0.000 1.044 85 T HN 0.154 nan 8.240 nan 0.000 0.520 86 L N 0.444 121.610 121.223 -0.095 0.000 1.970 86 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 86 L C 2.257 179.010 176.870 -0.194 0.000 1.071 86 L CA 1.638 56.349 54.840 -0.214 0.000 0.751 86 L CB -1.297 40.525 42.059 -0.394 0.000 0.889 86 L HN 0.877 nan 8.230 nan 0.000 0.432 87 W N -0.263 121.040 121.300 0.005 0.000 2.358 87 W HA -0.038 4.622 4.660 -0.000 0.000 0.303 87 W C 2.452 178.979 176.519 0.014 0.000 1.208 87 W CA 0.860 58.212 57.345 0.012 0.000 1.274 87 W CB -0.795 28.668 29.460 0.005 0.000 1.138 87 W HN 0.348 nan 8.180 nan 0.000 0.515 88 G N 0.427 109.346 108.800 0.199 0.000 2.440 88 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 88 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 88 G C 1.467 176.435 174.900 0.112 0.000 1.154 88 G CA 0.914 46.065 45.100 0.085 0.000 0.767 88 G HN 0.186 nan 8.290 nan 0.000 0.552 89 R N -0.305 120.252 120.500 0.095 0.000 2.075 89 R HA 0.098 4.437 4.340 -0.000 0.000 0.232 89 R C 2.659 179.043 176.300 0.140 0.000 1.126 89 R CA 0.867 57.034 56.100 0.111 0.000 0.963 89 R CB -0.463 29.866 30.300 0.049 0.000 0.858 89 R HN 0.320 nan 8.270 nan 0.000 0.435 90 L N 0.159 121.462 121.223 0.134 0.000 1.989 90 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 90 L C 2.407 179.404 176.870 0.211 0.000 1.071 90 L CA 1.278 56.218 54.840 0.166 0.000 0.749 90 L CB -0.665 41.535 42.059 0.235 0.000 0.890 90 L HN 0.056 nan 8.230 nan 0.000 0.431 91 V N 0.245 120.314 119.914 0.258 0.000 2.324 91 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 91 V C 2.790 179.061 176.094 0.296 0.000 1.060 91 V CA 1.957 64.416 62.300 0.264 0.000 1.042 91 V CB -1.039 30.950 31.823 0.277 0.000 0.650 91 V HN 0.534 nan 8.190 nan 0.000 0.450 92 A N -0.392 122.647 122.820 0.365 0.000 1.908 92 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 92 A C 2.380 180.065 177.584 0.168 0.000 1.181 92 A CA 2.197 54.469 52.037 0.391 0.000 0.627 92 A CB -0.693 18.587 19.000 0.466 0.000 0.818 92 A HN 0.368 nan 8.150 nan 0.000 0.445 93 V N -0.497 119.501 119.914 0.140 0.000 2.427 93 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 93 V C 2.532 178.666 176.094 0.066 0.000 1.051 93 V CA 1.826 64.175 62.300 0.081 0.000 1.048 93 V CB -0.565 31.302 31.823 0.072 0.000 0.666 93 V HN 0.382 nan 8.190 nan 0.000 0.456 94 V N -0.381 119.588 119.914 0.092 0.000 2.358 94 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 94 V C 2.402 178.522 176.094 0.043 0.000 1.047 94 V CA 1.702 64.047 62.300 0.074 0.000 1.035 94 V CB -0.240 31.642 31.823 0.099 0.000 0.658 94 V HN 0.413 nan 8.190 nan 0.000 0.452 95 V N -0.541 119.394 119.914 0.034 0.000 2.343 95 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 95 V C 2.341 178.390 176.094 -0.076 0.000 1.051 95 V CA 2.294 64.569 62.300 -0.043 0.000 1.036 95 V CB -0.586 31.150 31.823 -0.145 0.000 0.654 95 V HN 0.449 nan 8.190 nan 0.000 0.451 96 M N -0.583 118.978 119.600 -0.064 0.000 2.067 96 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 96 M C 2.226 178.506 176.300 -0.033 0.000 1.069 96 M CA 1.809 57.068 55.300 -0.068 0.000 1.117 96 M CB -0.559 32.015 32.600 -0.043 0.000 1.334 96 M HN 0.211 nan 8.290 nan 0.000 0.407 97 V N 0.311 120.222 119.914 -0.005 0.000 2.343 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 97 V C 2.597 178.700 176.094 0.015 0.000 1.051 97 V CA 1.982 64.288 62.300 0.011 0.000 1.036 97 V CB -1.318 30.518 31.823 0.022 0.000 0.654 97 V HN 0.543 nan 8.190 nan 0.000 0.451 98 A N 0.511 123.337 122.820 0.010 0.000 1.902 98 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 98 A C 2.416 180.009 177.584 0.015 0.000 1.181 98 A CA 2.047 54.092 52.037 0.014 0.000 0.623 98 A CB -1.209 17.797 19.000 0.010 0.000 0.818 98 A HN 0.523 nan 8.150 nan 0.000 0.443 99 G N -0.135 108.660 108.800 -0.008 0.000 2.404 99 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 99 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 99 G C 1.545 176.471 174.900 0.044 0.000 1.174 99 G CA 1.045 46.141 45.100 -0.006 0.000 0.780 99 G HN 0.456 nan 8.290 nan 0.000 0.537 100 I N 0.875 121.463 120.570 0.031 0.000 2.226 100 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 100 I C 2.995 179.201 176.117 0.148 0.000 1.100 100 I CA 1.441 62.795 61.300 0.091 0.000 1.374 100 I CB -0.512 37.515 38.000 0.045 0.000 1.057 100 I HN 0.105 nan 8.210 nan 0.000 0.413 101 T N 0.350 114.953 114.554 0.083 0.000 2.684 101 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 101 T C 2.091 176.830 174.700 0.065 0.000 1.036 101 T CA 1.958 64.096 62.100 0.063 0.000 1.148 101 T CB -0.356 68.535 68.868 0.038 0.000 0.863 101 T HN 0.553 nan 8.240 nan 0.000 0.436 102 S N 1.500 117.246 115.700 0.076 0.000 2.399 102 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 102 S C 1.869 176.529 174.600 0.099 0.000 1.022 102 S CA 0.929 59.172 58.200 0.072 0.000 0.983 102 S CB -0.885 62.356 63.200 0.068 0.000 0.803 102 S HN 0.564 nan 8.310 nan 0.000 0.480 103 F N 2.957 122.908 119.950 0.002 0.000 2.259 103 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 103 F C 2.150 177.956 175.800 0.009 0.000 1.088 103 F CA 0.902 58.906 58.000 0.007 0.000 1.358 103 F CB -0.775 38.223 39.000 -0.003 0.000 1.040 103 F HN 0.261 nan 8.300 nan 0.000 0.505 104 G N 0.387 109.105 108.800 -0.136 0.000 2.484 104 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 104 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 104 G C 1.408 176.187 174.900 -0.203 0.000 1.130 104 G CA 0.683 45.634 45.100 -0.249 0.000 0.784 104 G HN 0.394 nan 8.290 nan 0.000 0.543 105 L N 0.413 121.567 121.223 -0.116 0.000 2.270 105 L HA 0.211 4.551 4.340 -0.000 0.000 0.210 105 L C 2.738 179.555 176.870 -0.088 0.000 1.104 105 L CA 0.773 55.565 54.840 -0.080 0.000 0.804 105 L CB 0.189 42.234 42.059 -0.023 0.000 0.937 105 L HN 0.067 nan 8.230 nan 0.000 0.450 106 V N -1.502 118.350 119.914 -0.103 0.000 2.407 106 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 106 V C 2.330 178.348 176.094 -0.128 0.000 1.041 106 V CA 1.945 64.217 62.300 -0.047 0.000 1.040 106 V CB -0.745 31.077 31.823 -0.000 0.000 0.671 106 V HN 0.420 nan 8.190 nan 0.000 0.455 107 T N 0.788 115.169 114.554 -0.290 0.000 2.746 107 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 107 T C 2.053 176.628 174.700 -0.208 0.000 1.039 107 T CA 1.649 63.578 62.100 -0.286 0.000 1.142 107 T CB -0.380 68.209 68.868 -0.464 0.000 0.866 107 T HN 0.545 nan 8.240 nan 0.000 0.444 108 A N 1.192 123.888 122.820 -0.206 0.000 1.969 108 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 108 A C 2.581 180.011 177.584 -0.256 0.000 1.169 108 A CA 1.568 53.491 52.037 -0.189 0.000 0.635 108 A CB -0.866 18.043 19.000 -0.151 0.000 0.810 108 A HN 0.497 nan 8.150 nan 0.000 0.445 109 A N -0.256 122.406 122.820 -0.264 0.000 1.929 109 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 109 A C 2.107 179.354 177.584 -0.561 0.000 1.176 109 A CA 1.250 53.014 52.037 -0.456 0.000 0.628 109 A CB -0.488 18.311 19.000 -0.335 0.000 0.816 109 A HN 0.452 nan 8.150 nan 0.000 0.444 110 L N -0.741 120.311 121.223 -0.284 0.000 2.056 110 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 110 L C 3.066 179.672 176.870 -0.440 0.000 1.078 110 L CA 1.008 55.684 54.840 -0.274 0.000 0.749 110 L CB -0.561 41.367 42.059 -0.218 0.000 0.901 110 L HN 0.401 nan 8.230 nan 0.000 0.433 111 A N -0.328 122.334 122.820 -0.263 0.000 1.933 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 111 A C 2.377 179.859 177.584 -0.171 0.000 1.175 111 A CA 2.348 54.305 52.037 -0.133 0.000 0.628 111 A CB -0.906 18.034 19.000 -0.099 0.000 0.814 111 A HN 0.387 nan 8.150 nan 0.000 0.444 112 T N -1.697 112.657 114.554 -0.333 0.000 2.777 112 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 112 T C 1.494 176.022 174.700 -0.285 0.000 1.040 112 T CA 1.470 63.313 62.100 -0.429 0.000 1.141 112 T CB -0.309 68.026 68.868 -0.887 0.000 0.868 112 T HN 0.781 nan 8.240 nan 0.000 0.444 113 W N 1.439 122.448 121.300 -0.485 0.000 2.381 113 W HA 0.005 4.665 4.660 -0.000 0.000 0.301 113 W C 1.391 177.942 176.519 0.054 0.000 1.205 113 W CA 0.414 57.661 57.345 -0.163 0.000 1.285 113 W CB -0.725 28.715 29.460 -0.033 0.000 1.133 113 W HN 0.135 nan 8.180 nan 0.000 0.521 114 F N 0.149 119.982 119.950 -0.196 0.000 2.146 114 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 114 F C 2.431 178.106 175.800 -0.208 0.000 1.096 114 F CA 1.285 59.079 58.000 -0.344 0.000 1.275 114 F CB -1.505 37.346 39.000 -0.249 0.000 1.008 114 F HN -0.289 nan 8.300 nan 0.000 0.480 115 V N 0.012 119.959 119.914 0.055 0.000 2.237 115 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 115 V C 2.742 178.832 176.094 -0.007 0.000 1.046 115 V CA 2.098 64.398 62.300 0.000 0.000 1.007 115 V CB -1.515 30.290 31.823 -0.030 0.000 0.638 115 V HN 0.419 nan 8.190 nan 0.000 0.445 116 G N -0.680 108.119 108.800 -0.003 0.000 2.450 116 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 116 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 116 G C 1.752 176.678 174.900 0.044 0.000 1.130 116 G CA 0.583 45.700 45.100 0.027 0.000 0.760 116 G HN 0.271 nan 8.290 nan 0.000 0.557 117 R N 0.519 121.037 120.500 0.030 0.000 2.115 117 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 117 R C 2.379 178.665 176.300 -0.024 0.000 1.100 117 R CA 1.460 57.565 56.100 0.009 0.000 0.980 117 R CB -0.228 30.014 30.300 -0.096 0.000 0.875 117 R HN 0.491 nan 8.270 nan 0.000 0.445 118 E N 0.300 120.475 120.200 -0.041 0.000 2.152 118 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 118 E C 1.703 178.287 176.600 -0.027 0.000 0.983 118 E CA 0.971 57.340 56.400 -0.050 0.000 0.818 118 E CB 0.056 29.719 29.700 -0.062 0.000 0.758 118 E HN 0.112 nan 8.360 nan 0.000 0.467 119 Q N 0.665 120.457 119.800 -0.013 0.000 2.248 119 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 119 Q C 1.727 177.727 176.000 -0.000 0.000 0.984 119 Q CA 1.730 57.530 55.803 -0.005 0.000 0.875 119 Q CB -0.137 28.603 28.738 0.003 0.000 0.910 119 Q HN 0.623 nan 8.270 nan 0.000 0.433 120 E N 0.310 120.513 120.200 0.004 0.000 2.021 120 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 120 E C 1.932 178.532 176.600 -0.001 0.000 0.980 120 E CA 0.233 56.639 56.400 0.009 0.000 0.803 120 E CB -0.363 29.351 29.700 0.023 0.000 0.766 120 E HN 0.188 nan 8.360 nan 0.000 0.449 121 R N 1.396 121.889 120.500 -0.011 0.000 2.371 121 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 121 R C 0.475 176.763 176.300 -0.020 0.000 1.132 121 R CA 0.656 56.744 56.100 -0.020 0.000 1.027 121 R CB 0.123 30.401 30.300 -0.038 0.000 0.848 121 R HN 0.031 nan 8.270 nan 0.000 0.479 122 R N 0.000 120.490 120.500 -0.016 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 122 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535