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 3lde_1_A DATA FIRST_RESID 18 DATA SEQUENCE VPATRILLLV LAVIIYGTAG FHFIEGESWT VSLYWTFVTI ATVGYGDYSP DATA SEQUENCE HTPLGMYFTC TLIVLGIGTF AVAVERLLEF LI 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.070 176.094 -0.039 0.000 1.182 18 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 18 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 19 P HA 0.350 nan 4.420 nan 0.000 0.265 19 P C 0.969 178.220 177.300 -0.081 0.000 1.193 19 P CA 0.336 63.399 63.100 -0.060 0.000 0.765 19 P CB 1.031 32.697 31.700 -0.057 0.000 0.823 20 A N 2.845 125.598 122.820 -0.113 0.000 1.917 20 A HA -0.196 4.114 4.320 -0.016 0.000 0.219 20 A C 2.043 179.539 177.584 -0.147 0.000 1.182 20 A CA 2.323 54.275 52.037 -0.143 0.000 0.633 20 A CB -1.570 17.300 19.000 -0.217 0.000 0.819 20 A HN 0.601 nan 8.150 nan 0.000 0.448 21 T N -0.992 113.467 114.554 -0.159 0.000 2.821 21 T HA -0.125 4.215 4.350 -0.016 0.000 0.267 21 T C 2.046 176.699 174.700 -0.079 0.000 1.046 21 T CA 1.266 63.290 62.100 -0.127 0.000 1.139 21 T CB -0.224 68.570 68.868 -0.124 0.000 0.871 21 T HN 0.505 nan 8.240 nan 0.000 0.454 22 R N 0.563 121.022 120.500 -0.068 0.000 2.083 22 R HA -0.083 4.248 4.340 -0.016 0.000 0.237 22 R C 2.252 178.524 176.300 -0.045 0.000 1.137 22 R CA 1.245 57.316 56.100 -0.048 0.000 0.951 22 R CB -0.335 29.940 30.300 -0.042 0.000 0.851 22 R HN 0.295 nan 8.270 nan 0.000 0.434 23 I N 1.271 121.807 120.570 -0.056 0.000 2.208 23 I HA -0.282 3.878 4.170 -0.016 0.000 0.245 23 I C 2.461 178.550 176.117 -0.048 0.000 1.097 23 I CA 0.876 62.144 61.300 -0.053 0.000 1.363 23 I CB -1.295 36.667 38.000 -0.064 0.000 1.051 23 I HN 0.259 nan 8.210 nan 0.000 0.413 24 L N 1.097 122.286 121.223 -0.057 0.000 2.012 24 L HA -0.188 4.143 4.340 -0.016 0.000 0.210 24 L C 2.419 179.280 176.870 -0.015 0.000 1.073 24 L CA 1.830 56.646 54.840 -0.040 0.000 0.748 24 L CB -0.805 41.224 42.059 -0.052 0.000 0.891 24 L HN 0.116 nan 8.230 nan 0.000 0.431 25 L N -1.194 120.018 121.223 -0.019 0.000 2.042 25 L HA -0.260 4.071 4.340 -0.016 0.000 0.210 25 L C 2.598 179.469 176.870 0.001 0.000 1.076 25 L CA 1.505 56.343 54.840 -0.005 0.000 0.749 25 L CB -0.639 41.414 42.059 -0.009 0.000 0.893 25 L HN 0.362 nan 8.230 nan 0.000 0.432 26 L N -1.189 120.029 121.223 -0.009 0.000 2.083 26 L HA -0.201 4.129 4.340 -0.016 0.000 0.209 26 L C 2.566 179.437 176.870 0.001 0.000 1.083 26 L CA 0.737 55.572 54.840 -0.009 0.000 0.752 26 L CB -0.537 41.510 42.059 -0.020 0.000 0.899 26 L HN 0.048 nan 8.230 nan 0.000 0.433 27 V N 0.207 120.124 119.914 0.005 0.000 2.358 27 V HA -0.253 3.857 4.120 -0.016 0.000 0.246 27 V C 2.382 178.489 176.094 0.022 0.000 1.047 27 V CA 1.502 63.816 62.300 0.023 0.000 1.035 27 V CB -0.086 31.759 31.823 0.037 0.000 0.658 27 V HN 0.311 nan 8.190 nan 0.000 0.452 28 L N -0.222 121.020 121.223 0.032 0.000 2.012 28 L HA -0.181 4.149 4.340 -0.016 0.000 0.210 28 L C 2.743 179.648 176.870 0.059 0.000 1.073 28 L CA 1.806 56.675 54.840 0.048 0.000 0.748 28 L CB -0.987 41.102 42.059 0.050 0.000 0.891 28 L HN 0.400 nan 8.230 nan 0.000 0.431 29 A N -0.308 122.545 122.820 0.054 0.000 1.902 29 A HA -0.147 4.164 4.320 -0.016 0.000 0.217 29 A C 2.352 180.002 177.584 0.110 0.000 1.181 29 A CA 1.688 53.771 52.037 0.076 0.000 0.623 29 A CB -0.800 18.226 19.000 0.044 0.000 0.818 29 A HN 0.205 nan 8.150 nan 0.000 0.443 30 V N 0.099 120.054 119.914 0.068 0.000 2.343 30 V HA -0.273 3.837 4.120 -0.016 0.000 0.247 30 V C 2.407 178.572 176.094 0.117 0.000 1.051 30 V CA 2.078 64.431 62.300 0.087 0.000 1.036 30 V CB -0.604 31.225 31.823 0.010 0.000 0.654 30 V HN 0.584 nan 8.190 nan 0.000 0.451 31 I N -0.577 120.015 120.570 0.037 0.000 2.202 31 I HA -0.241 3.919 4.170 -0.016 0.000 0.242 31 I C 2.243 178.446 176.117 0.143 0.000 1.091 31 I CA 1.675 62.978 61.300 0.005 0.000 1.368 31 I CB -0.288 37.673 38.000 -0.065 0.000 1.058 31 I HN 0.228 nan 8.210 nan 0.000 0.410 32 I N -0.211 120.463 120.570 0.173 0.000 2.127 32 I HA -0.377 3.783 4.170 -0.016 0.000 0.241 32 I C 2.642 178.944 176.117 0.308 0.000 1.075 32 I CA 1.781 63.216 61.300 0.226 0.000 1.334 32 I CB -0.619 37.495 38.000 0.191 0.000 1.040 32 I HN 0.203 nan 8.210 nan 0.000 0.405 33 Y N 1.801 122.219 120.300 0.197 0.000 2.081 33 Y HA -0.283 4.259 4.550 -0.012 0.000 0.280 33 Y C 2.388 178.533 175.900 0.409 0.000 1.163 33 Y CA 1.861 60.120 58.100 0.265 0.000 1.135 33 Y CB -0.937 37.644 38.460 0.201 0.000 0.970 33 Y HN 0.109 nan 8.280 nan 0.000 0.498 34 G N -1.574 107.423 108.800 0.329 0.000 2.404 34 G HA2 -0.205 3.745 3.960 -0.016 0.000 0.215 34 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.215 34 G C 1.632 176.831 174.900 0.498 0.000 1.174 34 G CA 1.324 46.663 45.100 0.399 0.000 0.780 34 G HN 0.439 nan 8.290 nan 0.000 0.537 35 T N 1.832 116.601 114.554 0.357 0.000 2.674 35 T HA -0.004 4.336 4.350 -0.016 0.000 0.265 35 T C 2.837 177.710 174.700 0.288 0.000 1.039 35 T CA 1.667 63.982 62.100 0.359 0.000 1.150 35 T CB -0.479 68.602 68.868 0.356 0.000 0.864 35 T HN 0.349 nan 8.240 nan 0.000 0.427 36 A N 1.494 124.505 122.820 0.318 0.000 1.902 36 A HA 0.105 4.415 4.320 -0.016 0.000 0.217 36 A C 2.641 180.283 177.584 0.097 0.000 1.181 36 A CA 1.951 54.161 52.037 0.289 0.000 0.623 36 A CB -1.481 17.799 19.000 0.466 0.000 0.818 36 A HN 0.513 nan 8.150 nan 0.000 0.443 37 G N -1.272 107.506 108.800 -0.036 0.000 2.459 37 G HA2 -0.263 3.688 3.960 -0.016 0.000 0.217 37 G HA3 -0.263 3.688 3.960 -0.016 0.000 0.217 37 G C 1.471 175.981 174.900 -0.649 0.000 1.183 37 G CA 1.240 45.972 45.100 -0.614 0.000 0.776 37 G HN 0.428 nan 8.290 nan 0.000 0.552 38 F N 1.032 120.759 119.950 -0.372 0.000 2.134 38 F HA -0.027 4.496 4.527 -0.007 0.000 0.299 38 F C 2.482 178.038 175.800 -0.407 0.000 1.097 38 F CA 1.783 59.557 58.000 -0.376 0.000 1.264 38 F CB -0.522 38.298 39.000 -0.300 0.000 1.001 38 F HN 0.361 nan 8.300 nan 0.000 0.479 39 H N -0.960 117.843 119.070 -0.444 0.000 2.319 39 H HA -0.200 4.350 4.556 -0.010 0.000 0.299 39 H C 1.906 176.761 175.328 -0.788 0.000 1.092 39 H CA 2.632 58.208 56.048 -0.786 0.000 1.302 39 H CB -0.589 28.362 29.762 -1.351 0.000 1.373 39 H HN 0.222 nan 8.280 nan 0.000 0.497 40 F N -0.544 119.067 119.950 -0.565 0.000 2.270 40 F HA 0.099 4.604 4.527 -0.036 0.000 0.295 40 F C 2.358 177.881 175.800 -0.463 0.000 1.087 40 F CA 0.629 58.320 58.000 -0.514 0.000 1.365 40 F CB -0.205 38.618 39.000 -0.296 0.000 1.056 40 F HN 0.171 nan 8.300 nan 0.000 0.506 41 I N -0.523 119.843 120.570 -0.340 0.000 2.277 41 I HA -0.128 4.033 4.170 -0.016 0.000 0.243 41 I C 1.995 177.863 176.117 -0.415 0.000 1.094 41 I CA 1.100 62.185 61.300 -0.358 0.000 1.393 41 I CB -0.201 37.545 38.000 -0.423 0.000 1.078 41 I HN -0.016 nan 8.210 nan 0.000 0.417 42 E N 0.384 120.200 120.200 -0.640 0.000 2.400 42 E HA 0.092 4.432 4.350 -0.016 0.000 0.195 42 E C 1.516 177.777 176.600 -0.564 0.000 1.012 42 E CA 0.768 56.751 56.400 -0.696 0.000 0.875 42 E CB 0.481 29.413 29.700 -1.281 0.000 0.859 42 E HN 0.495 nan 8.360 nan 0.000 0.498 43 G N 2.061 110.506 108.800 -0.592 0.000 2.143 43 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.249 43 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.249 43 G C 0.161 174.801 174.900 -0.434 0.000 0.981 43 G CA 0.213 45.005 45.100 -0.513 0.000 0.665 43 G HN 0.121 nan 8.290 nan 0.000 0.528 44 E N 0.862 120.799 120.200 -0.439 0.000 2.371 44 E HA 0.462 4.802 4.350 -0.016 0.000 0.257 44 E C 1.252 177.771 176.600 -0.135 0.000 1.134 44 E CA 0.323 56.589 56.400 -0.224 0.000 0.919 44 E CB 0.978 30.603 29.700 -0.125 0.000 1.025 44 E HN 0.665 nan 8.360 nan 0.000 0.438 45 S N -0.015 115.647 115.700 -0.063 0.000 2.580 45 S HA -0.022 4.438 4.470 -0.016 0.000 0.266 45 S C 0.919 175.489 174.600 -0.050 0.000 1.354 45 S CA -0.345 57.840 58.200 -0.025 0.000 1.008 45 S CB 0.331 63.543 63.200 0.020 0.000 0.898 45 S HN 0.604 nan 8.310 nan 0.000 0.555 46 W N 1.073 122.313 121.300 -0.099 0.000 2.335 46 W HA -0.068 4.582 4.660 -0.017 0.000 0.311 46 W C 2.960 179.467 176.519 -0.019 0.000 1.213 46 W CA 1.514 58.760 57.345 -0.166 0.000 1.274 46 W CB -1.168 28.148 29.460 -0.239 0.000 1.148 46 W HN 0.715 nan 8.180 nan 0.000 0.498 47 T N 0.217 114.903 114.554 0.221 0.000 2.708 47 T HA -0.202 4.139 4.350 -0.016 0.000 0.266 47 T C 1.839 176.630 174.700 0.152 0.000 1.037 47 T CA 1.785 63.980 62.100 0.158 0.000 1.146 47 T CB -0.815 68.108 68.868 0.092 0.000 0.865 47 T HN -0.112 nan 8.240 nan 0.000 0.435 48 V N 1.573 121.530 119.914 0.072 0.000 2.343 48 V HA -0.182 3.929 4.120 -0.016 0.000 0.247 48 V C 2.705 178.891 176.094 0.153 0.000 1.051 48 V CA 1.893 64.194 62.300 0.002 0.000 1.036 48 V CB -0.786 30.844 31.823 -0.321 0.000 0.654 48 V HN 0.448 nan 8.190 nan 0.000 0.451 49 S N -0.013 115.804 115.700 0.196 0.000 2.368 49 S HA -0.181 4.279 4.470 -0.016 0.000 0.225 49 S C 1.871 176.678 174.600 0.344 0.000 1.030 49 S CA 1.728 60.120 58.200 0.320 0.000 0.999 49 S CB -0.415 62.943 63.200 0.264 0.000 0.844 49 S HN 0.471 nan 8.310 nan 0.000 0.459 50 L N 0.881 122.299 121.223 0.325 0.000 2.017 50 L HA -0.105 4.226 4.340 -0.016 0.000 0.208 50 L C 2.146 179.256 176.870 0.400 0.000 1.073 50 L CA 1.757 56.808 54.840 0.352 0.000 0.745 50 L CB -0.795 41.466 42.059 0.336 0.000 0.894 50 L HN 0.404 nan 8.230 nan 0.000 0.432 51 Y N -1.277 119.158 120.300 0.224 0.000 2.145 51 Y HA -0.294 4.245 4.550 -0.018 0.000 0.286 51 Y C 2.249 178.265 175.900 0.194 0.000 1.145 51 Y CA 1.827 60.043 58.100 0.195 0.000 1.148 51 Y CB -1.040 37.498 38.460 0.131 0.000 0.981 51 Y HN 0.418 nan 8.280 nan 0.000 0.507 52 W N 1.539 122.682 121.300 -0.261 0.000 2.338 52 W HA -0.186 4.469 4.660 -0.008 0.000 0.304 52 W C 2.181 178.477 176.519 -0.371 0.000 1.212 52 W CA 2.973 60.045 57.345 -0.456 0.000 1.264 52 W CB -0.613 28.462 29.460 -0.642 0.000 1.142 52 W HN 0.039 nan 8.180 nan 0.000 0.512 53 T N 0.957 115.403 114.554 -0.180 0.000 2.652 53 T HA -0.257 4.083 4.350 -0.016 0.000 0.267 53 T C 1.550 175.951 174.700 -0.498 0.000 1.039 53 T CA 2.007 63.877 62.100 -0.383 0.000 1.153 53 T CB -0.875 67.965 68.868 -0.047 0.000 0.863 53 T HN 0.085 nan 8.240 nan 0.000 0.428 54 F N 0.990 120.736 119.950 -0.340 0.000 2.095 54 F HA -0.145 4.371 4.527 -0.017 0.000 0.298 54 F C 2.563 178.036 175.800 -0.545 0.000 1.104 54 F CA 0.905 58.661 58.000 -0.406 0.000 1.232 54 F CB -0.780 38.109 39.000 -0.185 0.000 0.987 54 F HN -0.059 nan 8.300 nan 0.000 0.475 55 V N -0.805 118.899 119.914 -0.350 0.000 2.490 55 V HA -0.304 3.806 4.120 -0.016 0.000 0.250 55 V C 2.138 177.883 176.094 -0.582 0.000 1.061 55 V CA 2.363 64.375 62.300 -0.481 0.000 1.064 55 V CB -0.887 30.600 31.823 -0.561 0.000 0.670 55 V HN 0.415 nan 8.190 nan 0.000 0.461 56 T N 0.900 114.994 114.554 -0.767 0.000 2.770 56 T HA -0.025 4.316 4.350 -0.016 0.000 0.258 56 T C 1.826 176.170 174.700 -0.592 0.000 1.039 56 T CA 1.706 63.339 62.100 -0.779 0.000 1.143 56 T CB -0.222 67.896 68.868 -1.251 0.000 0.866 56 T HN 0.644 nan 8.240 nan 0.000 0.428 57 I N 0.091 120.275 120.570 -0.643 0.000 2.614 57 I HA 0.149 4.310 4.170 -0.016 0.000 0.258 57 I C 2.326 178.084 176.117 -0.598 0.000 1.189 57 I CA 0.974 61.931 61.300 -0.570 0.000 1.462 57 I CB -0.421 37.228 38.000 -0.584 0.000 1.092 57 I HN 0.093 nan 8.210 nan 0.000 0.442 58 A N 1.494 123.903 122.820 -0.684 0.000 2.218 58 A HA 0.056 4.366 4.320 -0.016 0.000 0.209 58 A C 1.627 179.084 177.584 -0.212 0.000 1.168 58 A CA 1.178 52.973 52.037 -0.404 0.000 0.804 58 A CB -0.724 18.087 19.000 -0.315 0.000 0.834 58 A HN 0.808 nan 8.150 nan 0.000 0.482 59 T N -4.819 109.565 114.554 -0.284 0.000 5.383 59 T HA -0.229 4.112 4.350 -0.016 0.000 0.279 59 T C 1.028 175.588 174.700 -0.233 0.000 1.930 59 T CA 1.102 63.066 62.100 -0.227 0.000 3.248 59 T CB -2.820 65.964 68.868 -0.140 0.000 1.367 59 T HN 0.560 nan 8.240 nan 0.000 1.030 60 V N 1.406 121.136 119.914 -0.307 0.000 2.237 60 V HA 0.220 4.330 4.120 -0.016 0.000 0.245 60 V C 2.634 178.480 176.094 -0.413 0.000 1.046 60 V CA 2.072 64.138 62.300 -0.389 0.000 1.007 60 V CB -1.472 30.020 31.823 -0.551 0.000 0.638 60 V HN 2.035 nan 8.190 nan 0.000 0.445 61 G N -0.823 107.720 108.800 -0.428 0.000 2.359 61 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.298 61 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.298 61 G C 0.149 174.960 174.900 -0.148 0.000 1.030 61 G CA 0.708 45.643 45.100 -0.275 0.000 1.149 61 G HN 0.446 nan 8.290 nan 0.000 0.512 62 Y N -0.255 120.025 120.300 -0.035 0.000 2.151 62 Y HA 0.069 4.609 4.550 -0.017 0.000 0.284 62 Y C 2.791 178.715 175.900 0.041 0.000 1.166 62 Y CA 1.913 60.026 58.100 0.023 0.000 1.163 62 Y CB -0.376 38.129 38.460 0.074 0.000 0.974 62 Y HN 1.409 nan 8.280 nan 0.000 0.511 63 G N -0.169 108.764 108.800 0.221 0.000 2.159 63 G HA2 -0.351 3.599 3.960 -0.016 0.000 0.256 63 G HA3 -0.351 3.599 3.960 -0.016 0.000 0.256 63 G C 0.798 175.779 174.900 0.135 0.000 0.977 63 G CA 0.631 45.832 45.100 0.168 0.000 0.652 63 G HN 0.494 nan 8.290 nan 0.000 0.531 64 D N -0.478 120.009 120.400 0.145 0.000 2.178 64 D HA -0.007 4.623 4.640 -0.016 0.000 0.201 64 D C 0.705 176.793 176.300 -0.352 0.000 0.980 64 D CA 1.371 55.325 54.000 -0.076 0.000 0.842 64 D CB -0.231 40.549 40.800 -0.035 0.000 0.948 64 D HN 0.539 nan 8.370 nan 0.000 0.472 65 Y N -0.469 120.020 120.300 0.315 0.000 2.462 65 Y HA 0.527 5.067 4.550 -0.016 0.000 0.346 65 Y C 0.194 176.288 175.900 0.323 0.000 0.976 65 Y CA -0.942 57.353 58.100 0.326 0.000 1.044 65 Y CB 2.548 41.208 38.460 0.333 0.000 1.230 65 Y HN 0.031 nan 8.280 nan 0.000 0.455 66 S N 1.382 117.326 115.700 0.407 0.000 2.567 66 S HA 0.585 5.046 4.470 -0.016 0.000 0.270 66 S C -3.458 171.210 174.600 0.113 0.000 1.152 66 S CA -1.650 56.718 58.200 0.281 0.000 0.835 66 S CB 2.131 65.411 63.200 0.133 0.000 1.115 66 S HN 0.270 nan 8.310 nan 0.000 0.459 67 P HA 0.279 nan 4.420 nan 0.000 0.271 67 P C -0.348 176.812 177.300 -0.234 0.000 1.216 67 P CA -0.097 63.007 63.100 0.006 0.000 0.776 67 P CB 0.217 32.008 31.700 0.151 0.000 0.881 68 H N -0.253 118.807 119.070 -0.016 0.000 2.755 68 H HA 0.136 4.681 4.556 -0.018 0.000 0.273 68 H C 0.641 175.958 175.328 -0.017 0.000 1.055 68 H CA 0.251 56.294 56.048 -0.009 0.000 1.191 68 H CB 0.720 30.465 29.762 -0.029 0.000 1.536 68 H HN 0.473 nan 8.280 nan 0.000 0.529 69 T N -2.576 112.005 114.554 0.044 0.000 2.924 69 T HA 0.257 4.597 4.350 -0.016 0.000 0.291 69 T C -2.100 172.624 174.700 0.041 0.000 1.045 69 T CA -2.146 59.968 62.100 0.024 0.000 1.015 69 T CB 2.870 71.727 68.868 -0.018 0.000 1.103 69 T HN -0.286 nan 8.240 nan 0.000 0.496 70 P HA -0.047 nan 4.420 nan 0.000 0.215 70 P C 1.612 178.969 177.300 0.094 0.000 1.153 70 P CA 0.372 63.511 63.100 0.064 0.000 0.853 70 P CB 0.026 31.750 31.700 0.041 0.000 0.788 71 L N -0.426 120.827 121.223 0.050 0.000 2.056 71 L HA -0.003 4.327 4.340 -0.016 0.000 0.207 71 L C 2.331 179.302 176.870 0.169 0.000 1.078 71 L CA 2.217 57.093 54.840 0.059 0.000 0.749 71 L CB -1.537 40.504 42.059 -0.030 0.000 0.901 71 L HN -0.046 nan 8.230 nan 0.000 0.433 72 G N -0.837 108.028 108.800 0.109 0.000 2.442 72 G HA2 -0.297 3.654 3.960 -0.016 0.000 0.219 72 G HA3 -0.297 3.654 3.960 -0.016 0.000 0.219 72 G C 1.536 176.628 174.900 0.321 0.000 1.141 72 G CA 1.171 46.383 45.100 0.186 0.000 0.763 72 G HN 0.398 nan 8.290 nan 0.000 0.554 73 M N -1.087 118.650 119.600 0.228 0.000 2.132 73 M HA 0.039 4.509 4.480 -0.016 0.000 0.263 73 M C 2.359 178.805 176.300 0.244 0.000 1.065 73 M CA 1.206 56.631 55.300 0.209 0.000 1.122 73 M CB -0.397 32.285 32.600 0.137 0.000 1.365 73 M HN 0.359 nan 8.290 nan 0.000 0.411 74 Y N 0.683 121.069 120.300 0.142 0.000 2.145 74 Y HA -0.338 4.203 4.550 -0.014 0.000 0.286 74 Y C 2.291 178.299 175.900 0.181 0.000 1.145 74 Y CA 1.946 60.128 58.100 0.136 0.000 1.148 74 Y CB -0.394 38.141 38.460 0.126 0.000 0.981 74 Y HN 0.170 nan 8.280 nan 0.000 0.507 75 F N 0.996 121.212 119.950 0.443 0.000 2.126 75 F HA -0.239 4.286 4.527 -0.004 0.000 0.299 75 F C 2.145 178.105 175.800 0.266 0.000 1.096 75 F CA 2.418 60.630 58.000 0.353 0.000 1.255 75 F CB -0.996 38.147 39.000 0.238 0.000 0.997 75 F HN -0.005 nan 8.300 nan 0.000 0.479 76 T N -0.071 114.513 114.554 0.050 0.000 2.788 76 T HA -0.206 4.135 4.350 -0.016 0.000 0.268 76 T C 2.149 176.790 174.700 -0.099 0.000 1.044 76 T CA 1.557 63.655 62.100 -0.003 0.000 1.139 76 T CB -1.070 67.986 68.868 0.312 0.000 0.867 76 T HN 0.449 nan 8.240 nan 0.000 0.454 77 C N 1.951 121.209 119.300 -0.071 0.000 2.429 77 C HA -0.093 4.357 4.460 -0.016 0.000 0.277 77 C C 3.275 178.165 174.990 -0.166 0.000 1.262 77 C CA 1.384 60.327 59.018 -0.125 0.000 1.733 77 C CB -1.505 26.146 27.740 -0.149 0.000 2.010 77 C HN 0.807 nan 8.230 nan 0.000 0.483 78 T N 0.122 114.566 114.554 -0.183 0.000 2.737 78 T HA -0.171 4.169 4.350 -0.016 0.000 0.265 78 T C 1.740 176.394 174.700 -0.077 0.000 1.038 78 T CA 1.561 63.593 62.100 -0.114 0.000 1.144 78 T CB -0.608 68.272 68.868 0.020 0.000 0.866 78 T HN 0.319 nan 8.240 nan 0.000 0.434 79 L N 1.088 122.230 121.223 -0.136 0.000 2.013 79 L HA 0.067 4.397 4.340 -0.016 0.000 0.212 79 L C 2.470 179.239 176.870 -0.168 0.000 1.073 79 L CA 1.541 56.300 54.840 -0.135 0.000 0.753 79 L CB -0.817 41.022 42.059 -0.367 0.000 0.890 79 L HN 0.378 nan 8.230 nan 0.000 0.432 80 I N -1.591 118.863 120.570 -0.193 0.000 2.163 80 I HA -0.334 3.826 4.170 -0.016 0.000 0.243 80 I C 2.334 178.372 176.117 -0.131 0.000 1.085 80 I CA 1.516 62.711 61.300 -0.175 0.000 1.347 80 I CB -0.347 37.560 38.000 -0.154 0.000 1.044 80 I HN 0.111 nan 8.210 nan 0.000 0.408 81 V N 0.755 120.599 119.914 -0.116 0.000 2.407 81 V HA -0.252 3.859 4.120 -0.016 0.000 0.248 81 V C 2.205 178.245 176.094 -0.090 0.000 1.055 81 V CA 1.612 63.855 62.300 -0.096 0.000 1.049 81 V CB -0.363 31.403 31.823 -0.096 0.000 0.662 81 V HN 0.382 nan 8.190 nan 0.000 0.455 82 L N -0.360 120.804 121.223 -0.098 0.000 2.341 82 L HA 0.115 4.445 4.340 -0.016 0.000 0.214 82 L C 2.215 179.036 176.870 -0.081 0.000 1.115 82 L CA 1.224 56.003 54.840 -0.101 0.000 0.820 82 L CB -0.447 41.521 42.059 -0.152 0.000 0.944 82 L HN 0.464 nan 8.230 nan 0.000 0.452 83 G N -0.002 108.746 108.800 -0.087 0.000 2.747 83 G HA2 -0.002 3.948 3.960 -0.016 0.000 0.202 83 G HA3 -0.002 3.948 3.960 -0.016 0.000 0.202 83 G C 1.476 176.341 174.900 -0.058 0.000 1.090 83 G CA 0.263 45.313 45.100 -0.083 0.000 0.779 83 G HN 0.339 nan 8.290 nan 0.000 0.535 84 I N -0.457 120.066 120.570 -0.079 0.000 2.315 84 I HA 0.142 4.303 4.170 -0.016 0.000 0.248 84 I C 2.411 178.539 176.117 0.019 0.000 1.117 84 I CA 1.665 62.939 61.300 -0.044 0.000 1.404 84 I CB -0.426 37.525 38.000 -0.082 0.000 1.071 84 I HN 0.012 nan 8.210 nan 0.000 0.419 85 G N 0.934 109.729 108.800 -0.007 0.000 2.394 85 G HA2 -0.167 3.783 3.960 -0.016 0.000 0.214 85 G HA3 -0.167 3.783 3.960 -0.016 0.000 0.214 85 G C 1.535 176.439 174.900 0.006 0.000 1.176 85 G CA 1.286 46.384 45.100 -0.005 0.000 0.786 85 G HN 0.419 nan 8.290 nan 0.000 0.533 86 T N 0.962 115.520 114.554 0.007 0.000 2.635 86 T HA -0.212 4.128 4.350 -0.016 0.000 0.267 86 T C 1.969 176.690 174.700 0.033 0.000 1.040 86 T CA 1.430 63.535 62.100 0.008 0.000 1.156 86 T CB -0.370 68.501 68.868 0.005 0.000 0.863 86 T HN 0.212 nan 8.240 nan 0.000 0.430 87 F N 1.889 121.790 119.950 -0.081 0.000 2.146 87 F HA 0.059 4.577 4.527 -0.015 0.000 0.298 87 F C 2.472 178.243 175.800 -0.049 0.000 1.096 87 F CA 0.867 58.821 58.000 -0.076 0.000 1.275 87 F CB -0.618 38.317 39.000 -0.109 0.000 1.008 87 F HN 0.142 nan 8.300 nan 0.000 0.480 88 A N -0.340 122.513 122.820 0.056 0.000 1.902 88 A HA -0.138 4.172 4.320 -0.016 0.000 0.217 88 A C 2.281 179.808 177.584 -0.095 0.000 1.181 88 A CA 2.011 54.034 52.037 -0.023 0.000 0.623 88 A CB -1.346 17.667 19.000 0.022 0.000 0.818 88 A HN 0.245 nan 8.150 nan 0.000 0.443 89 V N -0.192 119.678 119.914 -0.074 0.000 2.427 89 V HA -0.209 3.901 4.120 -0.016 0.000 0.248 89 V C 3.030 179.058 176.094 -0.111 0.000 1.051 89 V CA 1.787 64.042 62.300 -0.075 0.000 1.048 89 V CB -1.204 30.587 31.823 -0.052 0.000 0.666 89 V HN 0.615 nan 8.190 nan 0.000 0.456 90 A N 0.692 123.418 122.820 -0.157 0.000 1.902 90 A HA -0.162 4.149 4.320 -0.016 0.000 0.217 90 A C 2.415 179.866 177.584 -0.222 0.000 1.181 90 A CA 2.282 54.208 52.037 -0.186 0.000 0.623 90 A CB -0.748 18.127 19.000 -0.209 0.000 0.818 90 A HN 0.617 nan 8.150 nan 0.000 0.443 91 V N -0.585 119.129 119.914 -0.332 0.000 2.453 91 V HA -0.221 3.889 4.120 -0.016 0.000 0.247 91 V C 2.180 178.196 176.094 -0.131 0.000 1.048 91 V CA 2.361 64.495 62.300 -0.276 0.000 1.049 91 V CB -1.182 30.424 31.823 -0.362 0.000 0.672 91 V HN 0.744 nan 8.190 nan 0.000 0.457 92 E N 0.618 120.753 120.200 -0.108 0.000 2.107 92 E HA -0.171 4.170 4.350 -0.016 0.000 0.191 92 E C 2.241 178.822 176.600 -0.032 0.000 0.982 92 E CA 1.013 57.380 56.400 -0.055 0.000 0.809 92 E CB -0.467 29.206 29.700 -0.045 0.000 0.756 92 E HN 0.371 nan 8.360 nan 0.000 0.459 93 R N 0.276 120.749 120.500 -0.045 0.000 2.096 93 R HA -0.035 4.295 4.340 -0.016 0.000 0.235 93 R C 2.362 178.674 176.300 0.019 0.000 1.127 93 R CA 1.070 57.156 56.100 -0.023 0.000 0.968 93 R CB -1.055 29.211 30.300 -0.057 0.000 0.861 93 R HN 0.334 nan 8.270 nan 0.000 0.440 94 L N 0.946 122.167 121.223 -0.004 0.000 2.042 94 L HA -0.107 4.224 4.340 -0.016 0.000 0.210 94 L C 2.218 179.143 176.870 0.091 0.000 1.076 94 L CA 1.457 56.330 54.840 0.056 0.000 0.749 94 L CB -0.533 41.527 42.059 0.002 0.000 0.893 94 L HN 0.122 nan 8.230 nan 0.000 0.432 95 L N -0.860 120.383 121.223 0.035 0.000 2.017 95 L HA -0.234 4.096 4.340 -0.016 0.000 0.208 95 L C 2.534 179.429 176.870 0.043 0.000 1.073 95 L CA 1.599 56.455 54.840 0.027 0.000 0.745 95 L CB -0.277 41.784 42.059 0.003 0.000 0.894 95 L HN 0.380 nan 8.230 nan 0.000 0.432 96 E N -0.754 119.480 120.200 0.056 0.000 2.058 96 E HA -0.290 4.051 4.350 -0.016 0.000 0.194 96 E C 2.002 178.667 176.600 0.108 0.000 0.997 96 E CA 1.586 58.025 56.400 0.065 0.000 0.801 96 E CB -0.253 29.485 29.700 0.064 0.000 0.746 96 E HN 0.406 nan 8.360 nan 0.000 0.450 97 F N 1.441 121.379 119.950 -0.021 0.000 2.102 97 F HA -0.140 4.378 4.527 -0.016 0.000 0.298 97 F C 1.923 177.715 175.800 -0.013 0.000 1.105 97 F CA 1.341 59.331 58.000 -0.017 0.000 1.239 97 F CB -0.115 38.874 39.000 -0.018 0.000 0.991 97 F HN -0.098 nan 8.300 nan 0.000 0.474 98 L N -0.848 120.339 121.223 -0.061 0.000 2.341 98 L HA 0.087 4.418 4.340 -0.016 0.000 0.214 98 L C 0.402 177.202 176.870 -0.116 0.000 1.115 98 L CA 0.320 55.064 54.840 -0.160 0.000 0.820 98 L CB -0.275 41.757 42.059 -0.045 0.000 0.944 98 L HN 0.038 nan 8.230 nan 0.000 0.452 99 I N 0.000 120.533 120.570 -0.061 0.000 2.984 99 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 99 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 99 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494