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 3ie4_1_A DATA FIRST_RESID 1 DATA SEQUENCE YEVPKAKIDV FYPKGFEVSI PDEEGITLFA FHGKLNEEME GLEAGTWARD DATA SEQUENCE IVKAKNGRWT FRDRITALKP GDTLYYWTYV IYNGLGYRED DGSFVVNGYS DATA SEQUENCE G 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.637 175.900 -0.438 0.000 1.272 1 Y CA 0.000 57.759 58.100 -0.568 0.000 1.940 1 Y CB 0.000 37.798 38.460 -1.103 0.000 1.050 2 E N 3.636 123.189 120.200 -1.079 0.000 2.165 2 E HA 0.604 4.963 4.350 0.015 0.000 0.266 2 E C -1.598 174.448 176.600 -0.923 0.000 0.889 2 E CA -0.664 55.309 56.400 -0.711 0.000 0.756 2 E CB 1.686 31.142 29.700 -0.408 0.000 1.131 2 E HN 0.536 nan 8.360 nan 0.000 0.411 3 V N 6.932 126.602 119.914 -0.406 0.000 2.599 3 V HA 0.155 4.283 4.120 0.015 0.000 0.300 3 V C -1.899 174.128 176.094 -0.113 0.000 1.034 3 V CA -1.120 61.100 62.300 -0.132 0.000 1.115 3 V CB 0.421 32.339 31.823 0.159 0.000 0.934 3 V HN 0.774 nan 8.190 nan 0.000 0.485 4 P HA 0.064 nan 4.420 nan 0.000 0.265 4 P C -0.466 176.854 177.300 0.034 0.000 1.193 4 P CA -0.177 62.894 63.100 -0.050 0.000 0.765 4 P CB 0.283 31.957 31.700 -0.044 0.000 0.823 5 K N 2.155 122.577 120.400 0.037 0.000 2.416 5 K HA 0.301 4.629 4.320 0.015 0.000 0.283 5 K C 0.458 177.116 176.600 0.096 0.000 1.037 5 K CA -0.064 56.285 56.287 0.102 0.000 0.995 5 K CB 0.091 32.644 32.500 0.087 0.000 0.938 5 K HN 0.488 nan 8.250 nan 0.000 0.475 6 A N 3.471 126.390 122.820 0.165 0.000 2.498 6 A HA 0.043 4.371 4.320 0.015 0.000 0.239 6 A C 0.339 177.901 177.584 -0.037 0.000 1.068 6 A CA -0.050 52.028 52.037 0.069 0.000 0.766 6 A CB 0.091 19.142 19.000 0.085 0.000 1.003 6 A HN 0.649 nan 8.150 nan 0.000 0.497 7 K N 2.695 123.036 120.400 -0.099 0.000 2.211 7 K HA 0.551 4.879 4.320 0.015 0.000 0.275 7 K C -1.239 175.204 176.600 -0.261 0.000 1.024 7 K CA -0.215 55.987 56.287 -0.141 0.000 0.887 7 K CB 0.389 32.831 32.500 -0.096 0.000 1.084 7 K HN 0.649 nan 8.250 nan 0.000 0.463 8 I N 4.094 124.401 120.570 -0.439 0.000 2.389 8 I HA 0.235 4.414 4.170 0.015 0.000 0.288 8 I C -0.654 175.116 176.117 -0.579 0.000 0.999 8 I CA -0.752 60.144 61.300 -0.672 0.000 1.129 8 I CB 1.750 38.984 38.000 -1.278 0.000 1.288 8 I HN 0.528 nan 8.210 nan 0.000 0.444 9 D N 6.317 126.462 120.400 -0.424 0.000 2.502 9 D HA 0.420 5.068 4.640 0.015 0.000 0.249 9 D C -0.798 175.095 176.300 -0.679 0.000 1.092 9 D CA -0.261 53.482 54.000 -0.428 0.000 0.839 9 D CB 3.377 43.990 40.800 -0.312 0.000 1.264 9 D HN 0.077 nan 8.370 nan 0.000 0.511 10 V N 3.022 122.621 119.914 -0.524 0.000 2.459 10 V HA 0.447 4.575 4.120 0.015 0.000 0.295 10 V C -0.503 175.450 176.094 -0.235 0.000 1.029 10 V CA -0.663 61.420 62.300 -0.361 0.000 0.874 10 V CB 1.071 32.826 31.823 -0.113 0.000 0.985 10 V HN 0.330 nan 8.190 nan 0.000 0.438 11 F N 3.118 123.277 119.950 0.348 0.000 2.507 11 F HA 0.590 5.123 4.527 0.010 0.000 0.327 11 F C -0.425 175.517 175.800 0.236 0.000 1.068 11 F CA -1.222 56.949 58.000 0.285 0.000 0.965 11 F CB 1.311 40.384 39.000 0.121 0.000 1.192 11 F HN 0.446 nan 8.300 nan 0.000 0.476 12 Y N 3.861 124.221 120.300 0.101 0.000 2.377 12 Y HA 0.450 5.013 4.550 0.021 0.000 0.339 12 Y C -1.592 174.261 175.900 -0.079 0.000 1.011 12 Y CA -2.108 55.829 58.100 -0.271 0.000 1.093 12 Y CB 1.719 39.765 38.460 -0.690 0.000 1.201 12 Y HN 0.386 nan 8.280 nan 0.000 0.455 13 P HA 0.037 nan 4.420 nan 0.000 0.231 13 P C -1.279 175.751 177.300 -0.449 0.000 1.168 13 P CA 0.811 63.138 63.100 -1.288 0.000 0.779 13 P CB 0.446 31.602 31.700 -0.906 0.000 0.844 14 K N -1.739 118.579 120.400 -0.137 0.000 2.555 14 K HA 0.582 4.911 4.320 0.015 0.000 0.279 14 K C -0.623 176.088 176.600 0.185 0.000 0.986 14 K CA -0.492 55.827 56.287 0.053 0.000 0.880 14 K CB 1.607 34.123 32.500 0.027 0.000 1.474 14 K HN 0.022 nan 8.250 nan 0.000 0.433 15 G N 0.393 109.346 108.800 0.254 0.000 2.662 15 G HA2 0.167 4.136 3.960 0.015 0.000 0.686 15 G HA3 0.167 4.136 3.960 0.015 0.000 0.686 15 G C -0.965 174.168 174.900 0.388 0.000 1.271 15 G CA -0.499 44.765 45.100 0.273 0.000 0.816 15 G HN 1.329 nan 8.290 nan 0.000 0.608 16 F N -2.216 117.764 119.950 0.049 0.000 2.741 16 F HA 0.884 5.419 4.527 0.012 0.000 0.311 16 F C -0.817 174.904 175.800 -0.132 0.000 1.149 16 F CA -1.220 56.650 58.000 -0.217 0.000 0.930 16 F CB 1.401 40.225 39.000 -0.294 0.000 1.312 16 F HN 0.673 nan 8.300 nan 0.000 0.450 17 E N 1.084 121.216 120.200 -0.114 0.000 2.293 17 E HA 0.697 5.056 4.350 0.015 0.000 0.270 17 E C -1.780 174.747 176.600 -0.123 0.000 0.879 17 E CA -1.254 55.086 56.400 -0.100 0.000 0.756 17 E CB 3.267 32.999 29.700 0.054 0.000 1.208 17 E HN 0.544 nan 8.360 nan 0.000 0.428 18 V N 2.116 121.964 119.914 -0.110 0.000 2.525 18 V HA 0.519 4.648 4.120 0.015 0.000 0.299 18 V C -0.518 175.567 176.094 -0.015 0.000 1.034 18 V CA -0.570 61.613 62.300 -0.195 0.000 0.863 18 V CB 1.462 32.953 31.823 -0.554 0.000 0.999 18 V HN 0.787 nan 8.190 nan 0.000 0.423 19 S N 5.011 120.664 115.700 -0.078 0.000 2.607 19 S HA 0.919 5.397 4.470 0.015 0.000 0.273 19 S C -0.979 173.470 174.600 -0.252 0.000 1.148 19 S CA -0.825 57.291 58.200 -0.141 0.000 0.833 19 S CB 2.391 65.543 63.200 -0.081 0.000 1.130 19 S HN 0.998 nan 8.310 nan 0.000 0.470 20 I N -2.235 118.107 120.570 -0.380 0.000 2.969 20 I HA 0.745 4.923 4.170 0.015 0.000 0.307 20 I C -3.048 173.011 176.117 -0.097 0.000 1.149 20 I CA -3.001 58.141 61.300 -0.263 0.000 1.008 20 I CB 2.442 40.202 38.000 -0.401 0.000 1.232 20 I HN 0.398 nan 8.210 nan 0.000 0.435 21 P HA 0.142 nan 4.420 nan 0.000 0.271 21 P C -1.195 176.181 177.300 0.127 0.000 1.218 21 P CA 0.221 63.337 63.100 0.027 0.000 0.780 21 P CB 0.830 32.538 31.700 0.013 0.000 0.901 22 D N 0.523 121.016 120.400 0.155 0.000 2.340 22 D HA 0.325 4.974 4.640 0.015 0.000 0.251 22 D C -0.084 176.329 176.300 0.188 0.000 1.080 22 D CA -0.094 54.070 54.000 0.274 0.000 0.971 22 D CB 0.954 41.850 40.800 0.160 0.000 1.137 22 D HN 0.546 nan 8.370 nan 0.000 0.475 23 E N -0.430 119.913 120.200 0.239 0.000 2.447 23 E HA 0.394 4.753 4.350 0.015 0.000 0.279 23 E C -1.118 175.608 176.600 0.210 0.000 1.053 23 E CA -0.969 55.544 56.400 0.188 0.000 0.840 23 E CB 0.399 30.206 29.700 0.178 0.000 1.409 23 E HN 0.060 nan 8.360 nan 0.000 0.461 24 E N -0.065 120.233 120.200 0.164 0.000 2.465 24 E HA 0.328 4.687 4.350 0.015 0.000 0.260 24 E C 0.801 177.486 176.600 0.141 0.000 0.980 24 E CA 2.097 58.573 56.400 0.128 0.000 0.927 24 E CB 0.521 30.275 29.700 0.090 0.000 0.934 24 E HN 0.876 nan 8.360 nan 0.000 0.459 25 G N 2.765 111.599 108.800 0.055 0.000 2.213 25 G HA2 -0.261 3.708 3.960 0.015 0.000 0.226 25 G HA3 -0.261 3.708 3.960 0.015 0.000 0.226 25 G C 0.251 175.125 174.900 -0.044 0.000 0.992 25 G CA -0.304 44.720 45.100 -0.127 0.000 0.632 25 G HN 0.464 nan 8.290 nan 0.000 0.511 26 I N 2.469 123.146 120.570 0.178 0.000 2.371 26 I HA 0.385 4.564 4.170 0.015 0.000 0.290 26 I C 1.572 177.828 176.117 0.232 0.000 1.028 26 I CA 0.672 62.077 61.300 0.175 0.000 1.345 26 I CB 1.485 39.619 38.000 0.223 0.000 1.407 26 I HN 0.246 nan 8.210 nan 0.000 0.501 27 T N 3.356 117.959 114.554 0.081 0.000 3.043 27 T HA 0.390 4.749 4.350 0.015 0.000 0.272 27 T C -0.193 174.526 174.700 0.032 0.000 0.990 27 T CA -0.233 61.975 62.100 0.179 0.000 0.897 27 T CB 0.244 69.184 68.868 0.119 0.000 1.111 27 T HN 0.326 nan 8.240 nan 0.000 0.529 28 L N 0.451 121.435 121.223 -0.398 0.000 2.556 28 L HA 0.786 5.135 4.340 0.015 0.000 0.257 28 L C -2.445 173.986 176.870 -0.732 0.000 0.955 28 L CA -1.221 53.307 54.840 -0.519 0.000 0.850 28 L CB 2.257 44.263 42.059 -0.089 0.000 1.398 28 L HN 0.202 nan 8.230 nan 0.000 0.412 29 F N 3.827 123.286 119.950 -0.818 0.000 2.547 29 F HA 0.905 5.441 4.527 0.014 0.000 0.316 29 F C -0.852 174.916 175.800 -0.053 0.000 1.121 29 F CA -0.109 57.650 58.000 -0.401 0.000 0.911 29 F CB 1.865 40.633 39.000 -0.386 0.000 1.179 29 F HN 0.753 nan 8.300 nan 0.000 0.443 30 A N 5.562 128.018 122.820 -0.607 0.000 2.414 30 A HA 0.739 5.068 4.320 0.015 0.000 0.306 30 A C -2.253 174.792 177.584 -0.897 0.000 1.054 30 A CA -0.533 51.163 52.037 -0.568 0.000 0.724 30 A CB 1.000 19.843 19.000 -0.261 0.000 1.267 30 A HN 0.767 nan 8.150 nan 0.000 0.418 31 F N 1.728 121.075 119.950 -1.005 0.000 2.482 31 F HA 0.730 5.267 4.527 0.016 0.000 0.331 31 F C -0.740 174.422 175.800 -1.063 0.000 1.115 31 F CA -0.452 56.988 58.000 -0.934 0.000 0.955 31 F CB 1.532 39.992 39.000 -0.900 0.000 1.136 31 F HN 0.657 nan 8.300 nan 0.000 0.452 32 H N 3.439 121.637 119.070 -1.453 0.000 2.658 32 H HA 0.699 5.264 4.556 0.014 0.000 0.337 32 H C -0.062 174.594 175.328 -1.121 0.000 1.009 32 H CA -0.819 54.527 56.048 -1.170 0.000 1.231 32 H CB 1.627 30.577 29.762 -1.354 0.000 1.508 32 H HN 0.885 nan 8.280 nan 0.000 0.517 33 G N 1.636 110.091 108.800 -0.575 0.000 2.660 33 G HA2 0.649 4.617 3.960 0.015 0.000 0.294 33 G HA3 0.649 4.617 3.960 0.015 0.000 0.294 33 G C -1.350 173.802 174.900 0.420 0.000 1.369 33 G CA -0.985 44.075 45.100 -0.067 0.000 0.912 33 G HN 0.428 nan 8.290 nan 0.000 0.479 34 K N -0.541 120.146 120.400 0.478 0.000 2.512 34 K HA 0.545 4.874 4.320 0.015 0.000 0.263 34 K C -1.703 175.224 176.600 0.545 0.000 0.966 34 K CA -0.879 55.677 56.287 0.448 0.000 0.851 34 K CB 2.923 35.577 32.500 0.256 0.000 1.395 34 K HN 0.323 nan 8.250 nan 0.000 0.440 35 L N 2.977 124.482 121.223 0.470 0.000 2.287 35 L HA 0.400 4.748 4.340 0.015 0.000 0.287 35 L C -0.305 176.747 176.870 0.303 0.000 1.022 35 L CA 0.282 55.360 54.840 0.397 0.000 0.814 35 L CB 0.490 42.806 42.059 0.429 0.000 1.217 35 L HN 0.670 nan 8.230 nan 0.000 0.420 36 N N 2.476 121.380 118.700 0.339 0.000 2.753 36 N HA -0.245 4.504 4.740 0.015 0.000 0.251 36 N C -0.367 175.300 175.510 0.263 0.000 1.097 36 N CA 1.425 54.662 53.050 0.312 0.000 0.786 36 N CB -0.884 37.712 38.487 0.182 0.000 1.137 36 N HN 0.873 nan 8.380 nan 0.000 0.566 37 E N -0.313 120.034 120.200 0.245 0.000 2.335 37 E HA 0.227 4.586 4.350 0.015 0.000 0.280 37 E C -1.240 175.198 176.600 -0.271 0.000 0.918 37 E CA -0.345 56.040 56.400 -0.025 0.000 0.765 37 E CB 1.418 31.125 29.700 0.012 0.000 1.218 37 E HN 0.023 nan 8.360 nan 0.000 0.425 38 E N 3.004 122.831 120.200 -0.622 0.000 2.415 38 E HA 0.062 4.421 4.350 0.015 0.000 0.262 38 E C 0.349 176.817 176.600 -0.220 0.000 1.038 38 E CA -0.113 55.864 56.400 -0.704 0.000 0.921 38 E CB 0.484 29.851 29.700 -0.554 0.000 0.950 38 E HN 0.403 nan 8.360 nan 0.000 0.438 39 M N 1.998 121.549 119.600 -0.080 0.000 2.239 39 M HA 0.128 4.616 4.480 0.015 0.000 0.348 39 M C 0.588 176.864 176.300 -0.040 0.000 1.239 39 M CA 0.430 55.745 55.300 0.024 0.000 1.114 39 M CB 0.092 32.781 32.600 0.148 0.000 1.641 39 M HN 0.603 nan 8.290 nan 0.000 0.453 40 E N 2.024 122.204 120.200 -0.033 0.000 1.993 40 E HA 0.410 4.769 4.350 0.015 0.000 0.271 40 E C 0.666 177.216 176.600 -0.083 0.000 1.008 40 E CA 0.055 56.418 56.400 -0.061 0.000 0.814 40 E CB 0.341 30.011 29.700 -0.051 0.000 1.098 40 E HN 0.877 nan 8.360 nan 0.000 0.407 41 G N 3.327 112.053 108.800 -0.124 0.000 2.575 41 G HA2 -0.316 3.653 3.960 0.015 0.000 0.267 41 G HA3 -0.316 3.653 3.960 0.015 0.000 0.267 41 G C 0.235 174.938 174.900 -0.329 0.000 1.264 41 G CA -0.083 44.892 45.100 -0.209 0.000 0.935 41 G HN 0.577 nan 8.290 nan 0.000 0.568 42 L N 1.965 122.903 121.223 -0.474 0.000 3.035 42 L HA 0.285 4.634 4.340 0.015 0.000 0.232 42 L C 1.402 178.139 176.870 -0.221 0.000 1.341 42 L CA 0.087 54.407 54.840 -0.867 0.000 1.177 42 L CB -0.771 40.601 42.059 -1.145 0.000 1.555 42 L HN 0.717 nan 8.230 nan 0.000 0.473 43 E N -0.257 119.950 120.200 0.011 0.000 2.392 43 E HA 0.263 4.622 4.350 0.015 0.000 0.256 43 E C 1.072 177.838 176.600 0.277 0.000 1.145 43 E CA 0.142 56.611 56.400 0.115 0.000 0.929 43 E CB 1.272 31.010 29.700 0.063 0.000 0.998 43 E HN 0.166 nan 8.360 nan 0.000 0.442 44 A N 2.387 125.315 122.820 0.181 0.000 1.902 44 A HA 0.167 4.496 4.320 0.015 0.000 0.217 44 A C 1.380 179.056 177.584 0.154 0.000 1.181 44 A CA 1.459 53.617 52.037 0.201 0.000 0.623 44 A CB -1.484 17.593 19.000 0.128 0.000 0.818 44 A HN 1.279 nan 8.150 nan 0.000 0.443 45 G N -2.872 105.992 108.800 0.107 0.000 2.698 45 G HA2 -0.159 3.810 3.960 0.015 0.000 0.225 45 G HA3 -0.159 3.810 3.960 0.015 0.000 0.225 45 G C 0.536 175.441 174.900 0.007 0.000 1.345 45 G CA 0.245 45.389 45.100 0.074 0.000 0.871 45 G HN 0.578 nan 8.290 nan 0.000 0.540 46 T N -0.027 114.499 114.554 -0.047 0.000 2.812 46 T HA 0.064 4.423 4.350 0.015 0.000 0.264 46 T C 0.674 175.187 174.700 -0.311 0.000 1.042 46 T CA 1.771 63.703 62.100 -0.281 0.000 1.140 46 T CB -0.073 68.440 68.868 -0.592 0.000 0.870 46 T HN 0.382 nan 8.240 nan 0.000 0.445 47 W N 1.308 122.658 121.300 0.084 0.000 2.417 47 W HA 0.696 5.367 4.660 0.019 0.000 0.315 47 W C -0.741 175.710 176.519 -0.113 0.000 1.045 47 W CA -1.298 56.107 57.345 0.101 0.000 1.221 47 W CB 0.782 30.410 29.460 0.280 0.000 1.309 47 W HN -0.018 nan 8.180 nan 0.000 0.453 48 A N 4.252 127.131 122.820 0.099 0.000 2.457 48 A HA 0.756 5.084 4.320 0.015 0.000 0.283 48 A C -1.018 176.526 177.584 -0.067 0.000 1.166 48 A CA -0.640 51.313 52.037 -0.140 0.000 0.740 48 A CB 1.177 20.168 19.000 -0.016 0.000 1.181 48 A HN 0.529 nan 8.150 nan 0.000 0.446 49 R N 1.473 121.884 120.500 -0.148 0.000 2.564 49 R HA 0.503 4.852 4.340 0.015 0.000 0.284 49 R C -1.838 174.434 176.300 -0.046 0.000 1.031 49 R CA -0.474 55.656 56.100 0.049 0.000 0.904 49 R CB 1.460 31.982 30.300 0.369 0.000 1.199 49 R HN 0.662 nan 8.270 nan 0.000 0.443 50 D N 3.706 124.114 120.400 0.013 0.000 2.316 50 D HA 0.188 4.837 4.640 0.015 0.000 0.245 50 D C 0.244 176.638 176.300 0.157 0.000 1.171 50 D CA -0.176 53.853 54.000 0.048 0.000 0.856 50 D CB 0.812 41.655 40.800 0.073 0.000 1.090 50 D HN 0.250 nan 8.370 nan 0.000 0.476 51 I N 2.864 123.581 120.570 0.245 0.000 2.556 51 I HA -0.066 4.113 4.170 0.015 0.000 0.284 51 I C 1.788 178.162 176.117 0.428 0.000 1.114 51 I CA -0.017 61.513 61.300 0.383 0.000 1.418 51 I CB 0.982 39.344 38.000 0.603 0.000 1.394 51 I HN 0.186 nan 8.210 nan 0.000 0.552 52 V N 7.248 127.331 119.914 0.281 0.000 2.358 52 V HA -0.125 4.004 4.120 0.015 0.000 0.246 52 V C 0.953 177.197 176.094 0.250 0.000 1.047 52 V CA 1.739 64.173 62.300 0.224 0.000 1.035 52 V CB -0.155 31.737 31.823 0.114 0.000 0.658 52 V HN 0.949 nan 8.190 nan 0.000 0.452 53 K N -0.845 119.614 120.400 0.099 0.000 2.575 53 K HA 0.691 5.019 4.320 0.015 0.000 0.279 53 K C -0.873 175.257 176.600 -0.782 0.000 0.969 53 K CA -0.280 55.844 56.287 -0.271 0.000 0.868 53 K CB 1.671 34.077 32.500 -0.157 0.000 1.457 53 K HN 0.084 nan 8.250 nan 0.000 0.426 54 A N 1.827 123.806 122.820 -1.402 0.000 2.425 54 A HA 0.395 4.724 4.320 0.015 0.000 0.249 54 A C -0.783 176.473 177.584 -0.545 0.000 1.084 54 A CA -0.119 51.175 52.037 -1.240 0.000 0.781 54 A CB 0.121 18.394 19.000 -1.212 0.000 1.019 54 A HN 0.620 nan 8.150 nan 0.000 0.490 55 K N 1.355 121.527 120.400 -0.379 0.000 2.513 55 K HA 0.333 4.662 4.320 0.015 0.000 0.251 55 K C -0.663 175.836 176.600 -0.169 0.000 0.939 55 K CA -0.722 55.434 56.287 -0.219 0.000 0.793 55 K CB 1.610 34.013 32.500 -0.163 0.000 1.241 55 K HN 0.807 nan 8.250 nan 0.000 0.431 56 N N 1.255 119.879 118.700 -0.127 0.000 2.721 56 N HA -0.250 4.499 4.740 0.015 0.000 0.249 56 N C 0.471 175.925 175.510 -0.093 0.000 1.072 56 N CA 0.688 53.682 53.050 -0.093 0.000 0.710 56 N CB -0.812 37.630 38.487 -0.075 0.000 0.993 56 N HN 1.098 nan 8.380 nan 0.000 0.547 57 G N -1.143 107.588 108.800 -0.114 0.000 2.148 57 G HA2 -0.370 3.599 3.960 0.015 0.000 0.254 57 G HA3 -0.370 3.599 3.960 0.015 0.000 0.254 57 G C 0.048 174.895 174.900 -0.089 0.000 0.981 57 G CA 0.781 45.829 45.100 -0.087 0.000 0.670 57 G HN 0.559 nan 8.290 nan 0.000 0.528 58 R N -1.864 118.549 120.500 -0.146 0.000 2.808 58 R HA 0.569 4.918 4.340 0.015 0.000 0.272 58 R C -1.276 174.893 176.300 -0.218 0.000 0.995 58 R CA -0.949 55.085 56.100 -0.110 0.000 0.917 58 R CB 1.147 31.404 30.300 -0.071 0.000 1.217 58 R HN 0.107 nan 8.270 nan 0.000 0.471 59 W N 0.772 121.986 121.300 -0.144 0.000 2.349 59 W HA 0.400 5.067 4.660 0.013 0.000 0.309 59 W C -0.348 176.111 176.519 -0.099 0.000 1.083 59 W CA -0.169 57.119 57.345 -0.094 0.000 1.224 59 W CB 2.012 31.398 29.460 -0.122 0.000 1.256 59 W HN 0.242 nan 8.180 nan 0.000 0.461 60 T N 4.443 119.125 114.554 0.213 0.000 2.881 60 T HA 0.327 4.686 4.350 0.015 0.000 0.291 60 T C -1.388 173.439 174.700 0.211 0.000 0.990 60 T CA -0.593 61.597 62.100 0.150 0.000 0.976 60 T CB 0.757 69.639 68.868 0.024 0.000 0.970 60 T HN 0.160 nan 8.240 nan 0.000 0.438 61 F N 3.681 123.669 119.950 0.064 0.000 2.404 61 F HA 0.759 5.293 4.527 0.012 0.000 0.345 61 F C 0.039 175.710 175.800 -0.215 0.000 1.110 61 F CA -0.844 57.114 58.000 -0.070 0.000 1.130 61 F CB 0.760 39.658 39.000 -0.171 0.000 1.129 61 F HN 0.361 nan 8.300 nan 0.000 0.500 62 R N 5.438 125.375 120.500 -0.938 0.000 2.476 62 R HA 0.267 4.616 4.340 0.015 0.000 0.305 62 R C -1.793 173.875 176.300 -1.053 0.000 0.965 62 R CA -0.664 54.981 56.100 -0.759 0.000 0.867 62 R CB 0.875 30.950 30.300 -0.376 0.000 1.176 62 R HN 0.764 nan 8.270 nan 0.000 0.447 63 D N 3.277 123.069 120.400 -1.013 0.000 2.217 63 D HA 0.292 4.941 4.640 0.015 0.000 0.243 63 D C -0.264 175.839 176.300 -0.329 0.000 1.054 63 D CA -0.293 53.277 54.000 -0.717 0.000 0.838 63 D CB 1.237 41.399 40.800 -1.062 0.000 1.162 63 D HN 0.693 nan 8.370 nan 0.000 0.472 64 R N 2.717 123.124 120.500 -0.155 0.000 2.437 64 R HA 0.220 4.569 4.340 0.015 0.000 0.257 64 R C 1.315 177.623 176.300 0.013 0.000 0.927 64 R CA 0.124 56.188 56.100 -0.061 0.000 1.078 64 R CB 0.497 30.747 30.300 -0.083 0.000 1.161 64 R HN 0.558 nan 8.270 nan 0.000 0.529 65 I N -4.001 116.610 120.570 0.069 0.000 4.312 65 I HA 0.262 4.441 4.170 0.015 0.000 0.324 65 I C -0.049 176.174 176.117 0.176 0.000 1.298 65 I CA -0.054 61.311 61.300 0.109 0.000 1.231 65 I CB 0.862 38.930 38.000 0.114 0.000 1.152 65 I HN -0.300 nan 8.210 nan 0.000 0.421 66 T N 3.577 118.299 114.554 0.279 0.000 2.728 66 T HA 0.602 4.961 4.350 0.015 0.000 0.296 66 T C 0.247 175.123 174.700 0.294 0.000 0.940 66 T CA -0.253 62.069 62.100 0.371 0.000 1.013 66 T CB 1.257 70.525 68.868 0.666 0.000 0.912 66 T HN 0.357 nan 8.240 nan 0.000 0.484 67 A N 5.435 128.382 122.820 0.213 0.000 2.437 67 A HA 0.514 4.843 4.320 0.015 0.000 0.303 67 A C 0.219 177.925 177.584 0.204 0.000 1.324 67 A CA -0.513 51.622 52.037 0.163 0.000 0.983 67 A CB -0.359 18.694 19.000 0.088 0.000 1.142 67 A HN 0.861 nan 8.150 nan 0.000 0.541 68 L N 2.702 124.070 121.223 0.241 0.000 2.357 68 L HA 0.471 4.820 4.340 0.015 0.000 0.273 68 L C 0.118 177.153 176.870 0.275 0.000 1.080 68 L CA -0.698 54.262 54.840 0.200 0.000 0.803 68 L CB 1.169 43.289 42.059 0.102 0.000 1.174 68 L HN 0.530 nan 8.230 nan 0.000 0.443 69 K N 1.821 122.328 120.400 0.179 0.000 2.328 69 K HA 0.511 4.839 4.320 0.015 0.000 0.246 69 K C -2.593 174.038 176.600 0.052 0.000 0.955 69 K CA -2.353 54.050 56.287 0.193 0.000 0.817 69 K CB 1.500 34.095 32.500 0.158 0.000 1.208 69 K HN 0.129 nan 8.250 nan 0.000 0.432 70 P HA 0.005 nan 4.420 nan 0.000 0.264 70 P C 0.743 178.017 177.300 -0.043 0.000 1.183 70 P CA 1.088 64.147 63.100 -0.068 0.000 0.763 70 P CB 0.341 32.018 31.700 -0.038 0.000 0.807 71 G N 1.961 110.710 108.800 -0.085 0.000 2.241 71 G HA2 -0.202 3.767 3.960 0.015 0.000 0.244 71 G HA3 -0.202 3.767 3.960 0.015 0.000 0.244 71 G C 0.062 174.932 174.900 -0.049 0.000 0.998 71 G CA -0.261 44.801 45.100 -0.064 0.000 0.621 71 G HN 0.504 nan 8.290 nan 0.000 0.519 72 D N 1.522 121.901 120.400 -0.035 0.000 2.449 72 D HA 0.463 5.112 4.640 0.015 0.000 0.236 72 D C 0.436 176.693 176.300 -0.072 0.000 1.149 72 D CA 1.049 55.041 54.000 -0.013 0.000 0.878 72 D CB 0.884 41.693 40.800 0.015 0.000 1.198 72 D HN 0.178 nan 8.370 nan 0.000 0.446 73 T N 2.179 116.697 114.554 -0.060 0.000 2.812 73 T HA 0.419 4.778 4.350 0.015 0.000 0.282 73 T C 0.244 174.841 174.700 -0.172 0.000 0.990 73 T CA -0.658 61.320 62.100 -0.203 0.000 0.960 73 T CB 0.803 69.458 68.868 -0.356 0.000 0.948 73 T HN 0.087 nan 8.240 nan 0.000 0.438 74 L N 3.803 124.955 121.223 -0.118 0.000 2.276 74 L HA 0.460 4.808 4.340 0.015 0.000 0.286 74 L C -0.882 176.000 176.870 0.021 0.000 1.061 74 L CA -0.790 54.073 54.840 0.038 0.000 0.807 74 L CB 0.435 42.516 42.059 0.037 0.000 1.177 74 L HN 0.653 nan 8.230 nan 0.000 0.429 75 Y N 3.568 124.037 120.300 0.282 0.000 2.360 75 Y HA 0.535 5.096 4.550 0.019 0.000 0.337 75 Y C -0.208 175.859 175.900 0.278 0.000 1.039 75 Y CA -0.583 57.645 58.100 0.214 0.000 1.109 75 Y CB 1.345 39.881 38.460 0.127 0.000 1.201 75 Y HN 0.448 nan 8.280 nan 0.000 0.458 76 Y N 0.486 120.943 120.300 0.261 0.000 2.689 76 Y HA 0.690 5.248 4.550 0.014 0.000 0.333 76 Y C -1.931 174.113 175.900 0.240 0.000 1.208 76 Y CA -2.342 55.826 58.100 0.112 0.000 1.055 76 Y CB 1.319 39.817 38.460 0.063 0.000 1.304 76 Y HN 0.637 nan 8.280 nan 0.000 0.455 77 W N 0.957 122.336 121.300 0.131 0.000 3.107 77 W HA 0.719 5.387 4.660 0.014 0.000 0.331 77 W C -1.951 174.723 176.519 0.258 0.000 1.204 77 W CA -0.658 56.766 57.345 0.131 0.000 1.184 77 W CB 1.398 30.859 29.460 0.001 0.000 1.421 77 W HN 1.011 nan 8.180 nan 0.000 0.544 78 T N -0.362 114.454 114.554 0.437 0.000 2.930 78 T HA 0.658 5.017 4.350 0.015 0.000 0.290 78 T C -1.900 173.049 174.700 0.416 0.000 1.052 78 T CA -0.465 61.761 62.100 0.210 0.000 1.017 78 T CB 2.933 71.966 68.868 0.274 0.000 1.137 78 T HN 0.517 nan 8.240 nan 0.000 0.511 79 Y N 0.592 120.933 120.300 0.068 0.000 2.442 79 Y HA 0.667 5.226 4.550 0.014 0.000 0.344 79 Y C -1.584 174.392 175.900 0.127 0.000 0.976 79 Y CA -1.128 57.089 58.100 0.195 0.000 1.040 79 Y CB 1.923 40.513 38.460 0.217 0.000 1.228 79 Y HN 0.741 nan 8.280 nan 0.000 0.451 80 V N 7.135 126.911 119.914 -0.230 0.000 2.656 80 V HA 0.439 4.567 4.120 0.015 0.000 0.307 80 V C -0.507 175.324 176.094 -0.439 0.000 1.051 80 V CA -0.939 61.242 62.300 -0.199 0.000 0.893 80 V CB 2.005 33.889 31.823 0.102 0.000 0.999 80 V HN 0.649 nan 8.190 nan 0.000 0.426 81 I N 4.852 125.231 120.570 -0.317 0.000 2.304 81 I HA 0.351 4.529 4.170 0.015 0.000 0.291 81 I C -1.147 174.933 176.117 -0.063 0.000 1.018 81 I CA -0.432 60.754 61.300 -0.191 0.000 1.260 81 I CB 0.681 38.618 38.000 -0.105 0.000 1.390 81 I HN 0.627 nan 8.210 nan 0.000 0.475 82 Y N 7.417 127.626 120.300 -0.152 0.000 2.331 82 Y HA 0.306 4.865 4.550 0.015 0.000 0.334 82 Y C 0.449 176.283 175.900 -0.110 0.000 0.960 82 Y CA -1.020 56.925 58.100 -0.258 0.000 1.130 82 Y CB 0.779 38.756 38.460 -0.805 0.000 1.164 82 Y HN 0.609 nan 8.280 nan 0.000 0.458 83 N N 4.255 122.581 118.700 -0.623 0.000 2.710 83 N HA -0.218 4.531 4.740 0.015 0.000 0.249 83 N C 0.975 176.386 175.510 -0.164 0.000 1.059 83 N CA 1.753 54.553 53.050 -0.416 0.000 0.720 83 N CB -1.260 36.908 38.487 -0.531 0.000 0.983 83 N HN 1.394 nan 8.380 nan 0.000 0.544 84 G N -2.147 106.589 108.800 -0.106 0.000 2.176 84 G HA2 -0.311 3.657 3.960 0.015 0.000 0.253 84 G HA3 -0.311 3.657 3.960 0.015 0.000 0.253 84 G C -0.029 174.849 174.900 -0.037 0.000 0.979 84 G CA 0.543 45.613 45.100 -0.049 0.000 0.641 84 G HN 0.425 nan 8.290 nan 0.000 0.530 85 L N 0.488 121.690 121.223 -0.036 0.000 2.330 85 L HA 0.742 5.090 4.340 0.015 0.000 0.271 85 L C 0.976 177.682 176.870 -0.274 0.000 1.013 85 L CA -0.673 54.096 54.840 -0.118 0.000 0.816 85 L CB 1.948 43.956 42.059 -0.086 0.000 1.287 85 L HN 0.159 nan 8.230 nan 0.000 0.435 86 G N 0.766 109.324 108.800 -0.404 0.000 2.356 86 G HA2 0.579 4.548 3.960 0.015 0.000 0.298 86 G HA3 0.579 4.548 3.960 0.015 0.000 0.298 86 G C -1.534 172.936 174.900 -0.718 0.000 1.145 86 G CA -0.062 44.756 45.100 -0.470 0.000 0.850 86 G HN 0.391 nan 8.290 nan 0.000 0.487 87 Y N 0.049 120.265 120.300 -0.140 0.000 2.562 87 Y HA 0.630 5.189 4.550 0.015 0.000 0.345 87 Y C 0.409 176.396 175.900 0.145 0.000 1.045 87 Y CA -1.102 57.048 58.100 0.084 0.000 1.028 87 Y CB 2.286 40.873 38.460 0.213 0.000 1.297 87 Y HN 0.449 nan 8.280 nan 0.000 0.463 88 R N 0.543 121.271 120.500 0.380 0.000 2.807 88 R HA 0.368 4.716 4.340 0.015 0.000 0.276 88 R C -1.223 175.259 176.300 0.305 0.000 0.979 88 R CA -1.151 55.185 56.100 0.393 0.000 0.928 88 R CB 2.539 33.070 30.300 0.385 0.000 1.191 88 R HN 0.681 nan 8.270 nan 0.000 0.471 89 E N 2.331 122.732 120.200 0.337 0.000 2.044 89 E HA 0.064 4.422 4.350 0.015 0.000 0.282 89 E C -0.921 175.838 176.600 0.265 0.000 1.031 89 E CA -0.436 56.124 56.400 0.268 0.000 0.824 89 E CB 0.648 30.536 29.700 0.313 0.000 1.076 89 E HN 0.327 nan 8.360 nan 0.000 0.395 90 D N 3.287 123.780 120.400 0.155 0.000 2.294 90 D HA 0.100 4.748 4.640 0.015 0.000 0.250 90 D C -0.277 176.035 176.300 0.021 0.000 1.058 90 D CA -0.056 53.997 54.000 0.088 0.000 0.950 90 D CB 0.950 41.759 40.800 0.015 0.000 1.158 90 D HN 0.506 nan 8.370 nan 0.000 0.453 91 D N 0.204 120.599 120.400 -0.010 0.000 2.723 91 D HA -0.124 4.525 4.640 0.015 0.000 0.236 91 D C 0.396 176.619 176.300 -0.128 0.000 1.138 91 D CA 0.790 54.767 54.000 -0.039 0.000 0.676 91 D CB -1.393 39.396 40.800 -0.019 0.000 1.069 91 D HN 0.500 nan 8.370 nan 0.000 0.430 92 G N 0.228 108.803 108.800 -0.374 0.000 2.406 92 G HA2 0.465 4.434 3.960 0.015 0.000 0.251 92 G HA3 0.465 4.434 3.960 0.015 0.000 0.251 92 G C 0.258 174.803 174.900 -0.591 0.000 1.271 92 G CA 0.381 44.931 45.100 -0.917 0.000 0.859 92 G HN 0.387 nan 8.290 nan 0.000 0.540 93 S N 0.446 116.020 115.700 -0.209 0.000 2.536 93 S HA 0.713 5.192 4.470 0.015 0.000 0.271 93 S C -1.374 173.338 174.600 0.186 0.000 1.134 93 S CA -0.891 57.282 58.200 -0.045 0.000 0.897 93 S CB 1.912 65.045 63.200 -0.110 0.000 1.094 93 S HN 0.869 nan 8.310 nan 0.000 0.473 94 F N 2.341 122.276 119.950 -0.024 0.000 2.617 94 F HA 0.598 5.128 4.527 0.006 0.000 0.325 94 F C -1.440 174.280 175.800 -0.133 0.000 1.179 94 F CA -0.620 57.367 58.000 -0.023 0.000 0.965 94 F CB 1.532 40.546 39.000 0.024 0.000 1.232 94 F HN 0.588 nan 8.300 nan 0.000 0.461 95 V N 6.608 126.127 119.914 -0.660 0.000 2.406 95 V HA 0.272 4.401 4.120 0.015 0.000 0.272 95 V C -0.082 175.522 176.094 -0.816 0.000 1.043 95 V CA -0.821 61.148 62.300 -0.551 0.000 0.915 95 V CB 1.176 32.786 31.823 -0.355 0.000 0.988 95 V HN 0.556 nan 8.190 nan 0.000 0.466 96 V N 4.564 124.193 119.914 -0.475 0.000 2.529 96 V HA 0.238 4.367 4.120 0.015 0.000 0.292 96 V C 1.148 177.044 176.094 -0.329 0.000 1.028 96 V CA 1.042 63.128 62.300 -0.357 0.000 1.074 96 V CB 0.320 32.030 31.823 -0.188 0.000 0.958 96 V HN 1.061 nan 8.190 nan 0.000 0.481 97 N N 2.743 121.248 118.700 -0.326 0.000 2.160 97 N HA 0.557 5.306 4.740 0.015 0.000 0.226 97 N C 0.423 175.813 175.510 -0.201 0.000 1.256 97 N CA 0.390 53.299 53.050 -0.235 0.000 0.890 97 N CB 1.266 39.623 38.487 -0.216 0.000 1.116 97 N HN 1.269 nan 8.380 nan 0.000 0.517 98 G N -0.779 107.833 108.800 -0.313 0.000 2.350 98 G HA2 0.389 4.358 3.960 0.015 0.000 0.305 98 G HA3 0.389 4.358 3.960 0.015 0.000 0.305 98 G C -2.059 172.615 174.900 -0.375 0.000 1.479 98 G CA -0.718 44.229 45.100 -0.255 0.000 0.949 98 G HN 0.265 nan 8.290 nan 0.000 0.651 99 Y N 0.009 120.341 120.300 0.054 0.000 2.487 99 Y HA 0.617 5.169 4.550 0.004 0.000 0.337 99 Y C 1.510 177.460 175.900 0.083 0.000 1.076 99 Y CA -0.193 57.956 58.100 0.081 0.000 1.115 99 Y CB 2.581 41.129 38.460 0.147 0.000 1.235 99 Y HN 0.460 nan 8.280 nan 0.000 0.468 100 S N 0.206 116.055 115.700 0.248 0.000 2.456 100 S HA 0.344 4.823 4.470 0.015 0.000 0.224 100 S C 0.557 175.341 174.600 0.306 0.000 1.035 100 S CA 0.700 59.031 58.200 0.219 0.000 0.940 100 S CB 0.294 63.587 63.200 0.155 0.000 0.799 100 S HN 0.976 nan 8.310 nan 0.000 0.508 101 G N 0.000 109.064 108.800 0.439 0.000 5.446 101 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 101 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 101 G CA 0.000 45.286 45.100 0.310 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925