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 3izs_1_a DATA FIRST_RESID 5 DATA SEQUENCE LKAGKVAVVV RGRYAGKKVV IVKPHDEGSK SHPFGHALVA GIERYPLKVT DATA SEQUENCE KKHGAKKVAK RTKIKPFIKV VNYNHLLPTR YTLDVEAFKS VVSTE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.874 176.870 0.007 0.000 1.165 5 L CA 0.000 54.843 54.840 0.005 0.000 0.813 5 L CB 0.000 nan 42.059 nan 0.000 0.961 6 K N -0.231 120.173 120.400 0.008 0.000 2.352 6 K HA 1.054 5.374 4.320 -0.000 0.000 0.240 6 K C 0.697 177.303 176.600 0.009 0.000 1.017 6 K CA 0.130 56.422 56.287 0.009 0.000 0.851 6 K CB 1.348 nan 32.500 nan 0.000 1.261 6 K HN 2.137 nan 8.250 nan 0.000 0.451 7 A N -0.558 122.269 122.820 0.011 0.000 2.364 7 A HA 0.719 5.039 4.320 -0.000 0.000 0.258 7 A C 1.148 178.741 177.584 0.014 0.000 1.131 7 A CA 1.003 53.047 52.037 0.011 0.000 0.800 7 A CB -0.608 nan 19.000 nan 0.000 1.086 7 A HN 2.630 nan 8.150 nan 0.000 0.508 8 G N -1.084 107.725 108.800 0.015 0.000 2.434 8 G HA2 0.132 4.092 3.960 -0.000 0.000 0.671 8 G HA3 0.132 4.092 3.960 -0.000 0.000 0.671 8 G C -0.871 174.041 174.900 0.020 0.000 1.280 8 G CA -0.229 44.884 45.100 0.021 0.000 0.975 8 G HN 0.915 nan 8.290 nan 0.000 0.510 9 K N 1.359 121.777 120.400 0.030 0.000 2.679 9 K HA 0.478 4.798 4.320 -0.000 0.000 0.188 9 K C 1.592 178.227 176.600 0.059 0.000 1.055 9 K CA -0.099 56.212 56.287 0.040 0.000 1.006 9 K CB 1.675 34.205 32.500 0.051 0.000 1.317 9 K HN 1.324 nan 8.250 nan 0.000 0.584 10 V N 0.726 120.675 119.914 0.060 0.000 2.338 10 V HA -0.241 3.879 4.120 -0.000 0.000 0.218 10 V C 0.608 176.813 176.094 0.186 0.000 0.919 10 V CA 1.399 63.752 62.300 0.089 0.000 1.030 10 V CB -0.891 30.955 31.823 0.039 0.000 0.699 10 V HN 0.951 nan 8.190 nan 0.000 0.531 11 A N -2.095 120.703 122.820 -0.037 0.000 2.365 11 A HA 0.581 4.901 4.320 -0.000 0.000 0.609 11 A C -0.559 176.907 177.584 -0.198 0.000 0.312 11 A CA 0.300 52.150 52.037 -0.312 0.000 0.264 11 A CB -1.106 17.228 19.000 -1.109 0.000 3.458 11 A HN 2.620 nan 8.150 nan 0.000 0.500 12 V N -0.898 118.906 119.914 -0.183 0.000 3.109 12 V HA 1.078 5.198 4.120 -0.000 0.000 0.311 12 V C 0.670 176.676 176.094 -0.147 0.000 1.389 12 V CA 0.921 63.141 62.300 -0.133 0.000 1.034 12 V CB 0.984 32.763 31.823 -0.073 0.000 1.105 12 V HN 2.935 nan 8.190 nan 0.000 0.477 13 V N -3.669 116.190 119.914 -0.091 0.000 3.664 13 V HA 0.299 4.419 4.120 -0.000 0.000 0.320 13 V C -0.010 176.059 176.094 -0.042 0.000 2.068 13 V CA 0.303 62.558 62.300 -0.074 0.000 0.956 13 V CB -0.446 31.326 31.823 -0.085 0.000 0.972 13 V HN 1.540 nan 8.190 nan 0.000 0.441 14 V N -0.762 119.138 119.914 -0.023 0.000 3.279 14 V HA 0.520 4.640 4.120 -0.000 0.000 0.213 14 V C 1.152 177.244 176.094 -0.004 0.000 1.335 14 V CA 1.110 63.402 62.300 -0.015 0.000 1.317 14 V CB 0.455 32.268 31.823 -0.016 0.000 1.209 14 V HN 1.054 nan 8.190 nan 0.000 0.525 15 R N -0.211 120.293 120.500 0.007 0.000 3.544 15 R HA -0.103 4.237 4.340 -0.000 0.000 0.333 15 R C 0.802 177.101 176.300 -0.001 0.000 1.125 15 R CA 0.255 56.359 56.100 0.007 0.000 0.840 15 R CB -2.072 28.230 30.300 0.003 0.000 1.503 15 R HN 0.635 nan 8.270 nan 0.000 0.478 16 G N 0.097 108.898 108.800 0.003 0.000 2.335 16 G HA2 0.250 4.210 3.960 -0.000 0.000 0.285 16 G HA3 0.250 4.210 3.960 -0.000 0.000 0.285 16 G C 0.724 175.612 174.900 -0.020 0.000 1.448 16 G CA 1.094 46.188 45.100 -0.010 0.000 1.070 16 G HN 0.365 nan 8.290 nan 0.000 0.564 17 R N -4.269 116.185 120.500 -0.076 0.000 1.167 17 R HA -0.140 4.200 4.340 -0.000 0.000 0.007 17 R C 1.011 177.145 176.300 -0.276 0.000 0.962 17 R CA 0.780 56.837 56.100 -0.072 0.000 1.992 17 R CB -0.688 29.703 30.300 0.152 0.000 0.113 17 R HN 0.559 nan 8.270 nan 0.000 0.733 18 Y N -2.061 118.238 120.300 -0.002 0.000 2.604 18 Y HA 0.439 4.989 4.550 -0.000 0.000 0.304 18 Y C 0.653 176.554 175.900 0.001 0.000 0.937 18 Y CA 0.632 58.732 58.100 0.000 0.000 0.999 18 Y CB 1.319 39.780 38.460 0.002 0.000 1.428 18 Y HN 0.562 nan 8.280 nan 0.000 0.586 19 A N -0.611 122.300 122.820 0.151 0.000 3.416 19 A HA 0.336 4.656 4.320 -0.000 0.000 0.198 19 A C 1.434 179.052 177.584 0.057 0.000 1.377 19 A CA 0.181 52.266 52.037 0.080 0.000 1.281 19 A CB -1.417 17.627 19.000 0.074 0.000 0.987 19 A HN 0.478 nan 8.150 nan 0.000 0.424 20 G N 0.197 109.032 108.800 0.058 0.000 3.124 20 G HA2 0.224 4.184 3.960 -0.000 0.000 1.009 20 G HA3 0.224 4.184 3.960 -0.000 0.000 1.009 20 G C -0.077 174.831 174.900 0.013 0.000 1.197 20 G CA 1.231 46.349 45.100 0.031 0.000 1.561 20 G HN 0.863 nan 8.290 nan 0.000 0.898 21 K N -0.808 119.590 120.400 -0.003 0.000 2.570 21 K HA 0.481 4.801 4.320 -0.000 0.000 0.256 21 K C -0.846 175.740 176.600 -0.023 0.000 0.939 21 K CA -0.481 55.799 56.287 -0.010 0.000 0.833 21 K CB 2.197 34.681 32.500 -0.026 0.000 1.318 21 K HN 0.438 nan 8.250 nan 0.000 0.433 22 K N 1.724 122.110 120.400 -0.022 0.000 2.535 22 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 22 K C -1.285 175.303 176.600 -0.020 0.000 0.942 22 K CA -0.948 55.323 56.287 -0.026 0.000 0.798 22 K CB 2.390 34.874 32.500 -0.025 0.000 1.267 22 K HN 0.448 nan 8.250 nan 0.000 0.434 23 V N -1.249 118.656 119.914 -0.015 0.000 3.206 23 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 23 V C -0.945 175.151 176.094 0.004 0.000 1.257 23 V CA -0.883 61.417 62.300 0.000 0.000 1.057 23 V CB 2.090 33.926 31.823 0.022 0.000 1.075 23 V HN 0.373 nan 8.190 nan 0.000 0.443 24 V N 1.814 121.733 119.914 0.008 0.000 2.815 24 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 24 V C -0.106 175.997 176.094 0.014 0.000 1.064 24 V CA -0.672 61.631 62.300 0.005 0.000 0.952 24 V CB 2.043 33.864 31.823 -0.003 0.000 1.020 24 V HN 0.940 nan 8.190 nan 0.000 0.439 25 I N 2.747 123.325 120.570 0.014 0.000 2.301 25 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 25 I C 0.905 177.023 176.117 0.001 0.000 1.046 25 I CA 0.106 61.415 61.300 0.015 0.000 1.282 25 I CB 1.448 39.460 38.000 0.021 0.000 1.409 25 I HN 0.478 nan 8.210 nan 0.000 0.484 26 V N 7.800 127.707 119.914 -0.010 0.000 2.548 26 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 26 V C 1.100 177.180 176.094 -0.024 0.000 1.055 26 V CA 1.417 63.702 62.300 -0.025 0.000 1.065 26 V CB -0.670 31.127 31.823 -0.042 0.000 0.681 26 V HN 0.819 nan 8.190 nan 0.000 0.462 27 K N -1.052 119.338 120.400 -0.017 0.000 3.428 27 K HA 0.189 4.509 4.320 -0.000 0.000 0.469 27 K C -3.200 173.412 176.600 0.019 0.000 0.711 27 K CA -0.214 56.074 56.287 0.001 0.000 0.696 27 K CB 0.208 32.708 32.500 0.000 0.000 1.453 27 K HN -0.017 nan 8.250 nan 0.000 0.593 28 P HA 0.338 nan 4.420 nan 0.000 0.291 28 P C -0.319 177.046 177.300 0.109 0.000 1.480 28 P CA -0.412 62.728 63.100 0.067 0.000 1.145 28 P CB 1.496 33.237 31.700 0.068 0.000 1.044 29 H N 2.076 121.167 119.070 0.034 0.000 2.253 29 H HA -0.017 4.539 4.556 -0.000 0.000 0.296 29 H C 0.098 175.437 175.328 0.018 0.000 1.067 29 H CA 1.651 57.715 56.048 0.026 0.000 1.245 29 H CB 0.255 30.037 29.762 0.033 0.000 1.364 29 H HN 0.410 nan 8.280 nan 0.000 0.494 30 D N 0.629 121.117 120.400 0.146 0.000 2.517 30 D HA 0.267 4.907 4.640 -0.000 0.000 0.263 30 D C -0.386 175.947 176.300 0.056 0.000 1.233 30 D CA -0.010 54.007 54.000 0.029 0.000 0.849 30 D CB 1.735 42.486 40.800 -0.082 0.000 1.261 30 D HN 0.379 nan 8.370 nan 0.000 0.516 31 E N -0.760 119.493 120.200 0.088 0.000 6.029 31 E HA 0.101 4.451 4.350 -0.000 0.000 0.553 31 E C -0.256 176.415 176.600 0.119 0.000 1.648 31 E CA -0.613 55.850 56.400 0.104 0.000 3.049 31 E CB -0.805 28.987 29.700 0.154 0.000 0.782 31 E HN 0.293 nan 8.360 nan 0.000 0.262 32 G N -0.270 108.602 108.800 0.121 0.000 2.537 32 G HA2 0.487 4.447 3.960 -0.000 0.000 0.297 32 G HA3 0.487 4.447 3.960 -0.000 0.000 0.297 32 G C -0.409 174.570 174.900 0.131 0.000 1.310 32 G CA -0.224 44.939 45.100 0.106 0.000 1.027 32 G HN 0.210 nan 8.290 nan 0.000 0.505 33 S N 0.759 116.529 115.700 0.117 0.000 3.208 33 S HA 0.313 4.783 4.470 -0.000 0.000 0.195 33 S C -0.177 174.549 174.600 0.212 0.000 1.394 33 S CA -0.378 57.890 58.200 0.114 0.000 1.127 33 S CB 0.126 63.390 63.200 0.107 0.000 1.282 33 S HN 0.305 nan 8.310 nan 0.000 0.513 34 K N 2.920 123.403 120.400 0.138 0.000 2.624 34 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 34 K C -0.114 176.422 176.600 -0.106 0.000 1.036 34 K CA -0.184 56.133 56.287 0.050 0.000 1.029 34 K CB 1.142 33.663 32.500 0.035 0.000 1.317 34 K HN 0.630 nan 8.250 nan 0.000 0.555 35 S N 2.106 117.804 115.700 -0.004 0.000 3.954 35 S HA -0.197 4.273 4.470 -0.000 0.000 0.469 35 S C 0.043 174.460 174.600 -0.305 0.000 1.092 35 S CA 0.892 59.044 58.200 -0.081 0.000 0.837 35 S CB -0.178 62.982 63.200 -0.066 0.000 0.854 35 S HN 0.657 nan 8.310 nan 0.000 0.435 36 H N 1.116 120.189 119.070 0.005 0.000 2.848 36 H HA 0.356 4.912 4.556 -0.000 0.000 0.264 36 H C -2.583 172.687 175.328 -0.097 0.000 1.474 36 H CA -0.880 55.155 56.048 -0.022 0.000 1.149 36 H CB -0.294 29.477 29.762 0.015 0.000 1.843 36 H HN 0.407 nan 8.280 nan 0.000 0.583 37 P HA -0.112 nan 4.420 nan 0.000 0.299 37 P C -0.009 177.066 177.300 -0.375 0.000 1.423 37 P CA 0.322 63.241 63.100 -0.300 0.000 0.867 37 P CB -0.144 31.368 31.700 -0.313 0.000 1.610 38 F N -0.490 119.394 119.950 -0.109 0.000 2.322 38 F HA -0.018 4.509 4.527 -0.000 0.000 0.429 38 F C 1.711 177.185 175.800 -0.542 0.000 0.916 38 F CA 0.698 58.535 58.000 -0.272 0.000 1.090 38 F CB -1.782 37.056 39.000 -0.271 0.000 0.867 38 F HN 0.044 nan 8.300 nan 0.000 0.518 39 G N 3.812 112.518 108.800 -0.157 0.000 2.343 39 G HA2 0.135 4.095 3.960 -0.000 0.000 0.254 39 G HA3 0.135 4.095 3.960 -0.000 0.000 0.254 39 G C 0.535 175.284 174.900 -0.252 0.000 1.277 39 G CA -0.373 44.614 45.100 -0.187 0.000 0.909 39 G HN 0.794 nan 8.290 nan 0.000 0.502 40 H N 2.030 121.157 119.070 0.095 0.000 2.317 40 H HA 0.322 4.878 4.556 -0.000 0.000 0.291 40 H C 1.750 177.143 175.328 0.107 0.000 0.999 40 H CA 0.799 56.907 56.048 0.100 0.000 1.336 40 H CB -0.126 29.694 29.762 0.096 0.000 1.485 40 H HN 0.599 nan 8.280 nan 0.000 0.597 41 A N 1.900 124.839 122.820 0.199 0.000 2.257 41 A HA 0.520 4.840 4.320 -0.000 0.000 0.290 41 A C -0.382 177.203 177.584 0.003 0.000 1.201 41 A CA -0.241 51.863 52.037 0.111 0.000 0.863 41 A CB 0.558 19.631 19.000 0.122 0.000 1.256 41 A HN 0.214 nan 8.150 nan 0.000 0.506 42 L N 0.176 121.390 121.223 -0.015 0.000 2.431 42 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 42 L C -1.093 175.773 176.870 -0.006 0.000 0.978 42 L CA -0.295 54.522 54.840 -0.037 0.000 0.822 42 L CB 1.745 43.771 42.059 -0.055 0.000 1.310 42 L HN 0.511 nan 8.230 nan 0.000 0.409 43 V N 2.028 121.938 119.914 -0.008 0.000 3.074 43 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 43 V C -0.236 175.859 176.094 0.002 0.000 1.117 43 V CA -0.495 61.820 62.300 0.026 0.000 1.014 43 V CB 2.077 33.946 31.823 0.076 0.000 1.057 43 V HN 0.954 nan 8.190 nan 0.000 0.438 44 A N 0.950 123.773 122.820 0.005 0.000 2.588 44 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 44 A C -0.454 177.129 177.584 -0.000 0.000 1.136 44 A CA -0.087 51.948 52.037 -0.004 0.000 0.681 44 A CB 1.852 20.846 19.000 -0.010 0.000 1.282 44 A HN 1.430 nan 8.150 nan 0.000 0.421 45 G N -0.703 108.093 108.800 -0.006 0.000 2.642 45 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 45 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 45 G C -1.011 173.882 174.900 -0.012 0.000 1.341 45 G CA -0.717 44.378 45.100 -0.008 0.000 0.916 45 G HN 0.700 nan 8.290 nan 0.000 0.474 46 I N 1.525 122.087 120.570 -0.013 0.000 2.517 46 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 46 I C 1.889 177.997 176.117 -0.014 0.000 1.106 46 I CA 0.242 61.535 61.300 -0.013 0.000 1.402 46 I CB 1.341 39.333 38.000 -0.012 0.000 1.399 46 I HN 0.918 nan 8.210 nan 0.000 0.535 47 E N 5.695 125.888 120.200 -0.012 0.000 2.047 47 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 47 E C 2.469 179.063 176.600 -0.009 0.000 0.987 47 E CA 1.831 58.224 56.400 -0.010 0.000 0.799 47 E CB -0.430 nan 29.700 nan 0.000 0.752 47 E HN 0.771 nan 8.360 nan 0.000 0.449 48 R N -1.419 119.076 120.500 -0.007 0.000 2.062 48 R HA 0.167 4.507 4.340 -0.000 0.000 0.226 48 R C 2.532 178.832 176.300 0.001 0.000 1.125 48 R CA 2.421 58.520 56.100 -0.001 0.000 0.966 48 R CB -1.446 nan 30.300 nan 0.000 0.861 48 R HN 1.123 nan 8.270 nan 0.000 0.433 49 Y N -2.077 118.218 120.300 -0.008 0.000 2.444 49 Y HA 0.546 5.096 4.550 -0.000 0.000 0.249 49 Y C 0.503 176.380 175.900 -0.038 0.000 1.134 49 Y CA 0.584 58.678 58.100 -0.011 0.000 1.261 49 Y CB -0.454 nan 38.460 nan 0.000 1.143 49 Y HN 0.527 nan 8.280 nan 0.000 0.523 50 P HA 0.432 nan 4.420 nan 0.000 0.235 50 P C 0.873 178.146 177.300 -0.045 0.000 1.177 50 P CA 2.611 65.673 63.100 -0.064 0.000 0.785 50 P CB -0.500 nan 31.700 nan 0.000 0.885 51 L N -2.344 118.862 121.223 -0.028 0.000 3.487 51 L HA -0.136 4.204 4.340 -0.000 0.000 0.450 51 L C 0.150 177.008 176.870 -0.020 0.000 1.290 51 L CA 1.173 56.002 54.840 -0.018 0.000 0.874 51 L CB -3.320 nan 42.059 nan 0.000 1.804 51 L HN 0.424 nan 8.230 nan 0.000 0.831 52 K N -0.078 120.310 120.400 -0.020 0.000 2.227 52 K HA 0.668 4.988 4.320 -0.000 0.000 0.280 52 K C 1.240 177.830 176.600 -0.017 0.000 1.041 52 K CA 0.062 56.337 56.287 -0.019 0.000 0.905 52 K CB 2.122 34.612 32.500 -0.017 0.000 1.068 52 K HN 0.346 nan 8.250 nan 0.000 0.470 53 V N 1.652 121.553 119.914 -0.021 0.000 2.488 53 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 53 V C 0.782 176.859 176.094 -0.027 0.000 1.046 53 V CA 1.629 63.912 62.300 -0.027 0.000 1.053 53 V CB -0.999 30.802 31.823 -0.036 0.000 0.679 53 V HN 1.211 nan 8.190 nan 0.000 0.458 54 T N -2.056 112.485 114.554 -0.021 0.000 2.584 54 T HA -0.033 4.317 4.350 -0.000 0.000 0.134 54 T C -0.833 173.877 174.700 0.016 0.000 2.335 54 T CA -0.192 61.908 62.100 0.000 0.000 1.038 54 T CB -0.237 68.636 68.868 0.009 0.000 2.554 54 T HN 0.899 nan 8.240 nan 0.000 0.255 55 K N 0.590 121.034 120.400 0.073 0.000 2.663 55 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 55 K C -1.403 175.368 176.600 0.285 0.000 1.004 55 K CA -0.941 55.452 56.287 0.176 0.000 0.947 55 K CB 1.127 33.752 32.500 0.207 0.000 1.372 55 K HN 1.030 nan 8.250 nan 0.000 0.411 56 K N 2.610 123.002 120.400 -0.013 0.000 2.168 56 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 56 K C -0.344 175.497 176.600 -1.265 0.000 1.010 56 K CA 0.274 56.190 56.287 -0.619 0.000 0.929 56 K CB 0.327 32.657 32.500 -0.283 0.000 0.998 56 K HN 0.705 nan 8.250 nan 0.000 0.479 57 H N -1.378 117.698 119.070 0.010 0.000 2.917 57 H HA 0.450 5.006 4.556 -0.000 0.000 0.299 57 H C 0.369 175.721 175.328 0.040 0.000 1.418 57 H CA -0.807 55.245 56.048 0.007 0.000 1.138 57 H CB 1.328 31.081 29.762 -0.015 0.000 1.830 57 H HN 0.826 nan 8.280 nan 0.000 0.514 58 G N -0.714 108.084 108.800 -0.004 0.000 2.144 58 G HA2 0.268 4.228 3.960 -0.000 0.000 0.218 58 G HA3 0.268 4.228 3.960 -0.000 0.000 0.218 58 G C -0.088 174.833 174.900 0.035 0.000 0.988 58 G CA -0.028 45.130 45.100 0.095 0.000 0.659 58 G HN 1.481 nan 8.290 nan 0.000 0.522 59 A N -0.254 122.575 122.820 0.014 0.000 2.472 59 A HA 0.637 4.957 4.320 -0.000 0.000 0.312 59 A C -0.607 177.047 177.584 0.116 0.000 1.023 59 A CA 0.236 52.272 52.037 -0.001 0.000 0.938 59 A CB 0.344 19.295 19.000 -0.082 0.000 1.176 59 A HN 1.594 nan 8.150 nan 0.000 0.366 60 K N 2.115 122.563 120.400 0.080 0.000 2.572 60 K HA 0.736 5.056 4.320 -0.000 0.000 0.244 60 K C -0.807 175.823 176.600 0.050 0.000 0.965 60 K CA -0.574 55.748 56.287 0.059 0.000 0.943 60 K CB 1.055 33.562 32.500 0.013 0.000 1.154 60 K HN 0.696 nan 8.250 nan 0.000 0.447 61 K N 0.751 121.182 120.400 0.050 0.000 2.568 61 K HA 0.526 4.846 4.320 -0.000 0.000 0.273 61 K C -1.387 175.242 176.600 0.047 0.000 0.951 61 K CA -1.181 55.159 56.287 0.089 0.000 0.854 61 K CB 2.312 34.834 32.500 0.037 0.000 1.424 61 K HN 0.158 nan 8.250 nan 0.000 0.427 62 V N 0.656 120.606 119.914 0.061 0.000 2.612 62 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 62 V C -1.109 174.993 176.094 0.013 0.000 1.059 62 V CA -0.603 61.724 62.300 0.045 0.000 0.886 62 V CB 1.589 33.435 31.823 0.039 0.000 1.007 62 V HN 1.012 nan 8.190 nan 0.000 0.426 63 A N 4.533 127.360 122.820 0.011 0.000 2.384 63 A HA 0.883 5.203 4.320 -0.000 0.000 0.312 63 A C -0.498 177.094 177.584 0.013 0.000 1.113 63 A CA -0.874 51.163 52.037 -0.002 0.000 0.779 63 A CB 1.480 20.478 19.000 -0.003 0.000 1.307 63 A HN 0.767 nan 8.150 nan 0.000 0.436 64 K N 0.635 121.036 120.400 0.002 0.000 2.154 64 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 64 K C -0.256 176.349 176.600 0.009 0.000 1.008 64 K CA -0.226 56.073 56.287 0.019 0.000 0.937 64 K CB 0.892 33.405 32.500 0.021 0.000 1.002 64 K HN 0.604 nan 8.250 nan 0.000 0.469 65 R N 0.865 121.374 120.500 0.016 0.000 2.308 65 R HA 0.026 4.366 4.340 -0.000 0.000 0.305 65 R C 1.220 177.511 176.300 -0.015 0.000 1.053 65 R CA -0.084 56.022 56.100 0.009 0.000 0.957 65 R CB 0.775 31.091 30.300 0.026 0.000 1.022 65 R HN 0.839 nan 8.270 nan 0.000 0.461 66 T N 0.415 114.950 114.554 -0.032 0.000 2.708 66 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 66 T C 1.397 176.026 174.700 -0.119 0.000 1.037 66 T CA 0.948 63.011 62.100 -0.062 0.000 1.146 66 T CB -0.004 68.831 68.868 -0.056 0.000 0.865 66 T HN 0.477 nan 8.240 nan 0.000 0.435 67 K N 0.644 120.965 120.400 -0.132 0.000 2.057 67 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 67 K C 2.392 178.792 176.600 -0.333 0.000 1.050 67 K CA 1.121 57.230 56.287 -0.297 0.000 0.935 67 K CB -0.319 32.057 32.500 -0.206 0.000 0.715 67 K HN 0.353 nan 8.250 nan 0.000 0.439 68 I N 1.257 121.810 120.570 -0.029 0.000 2.315 68 I HA -0.257 3.912 4.170 -0.000 0.000 0.248 68 I C 2.035 178.187 176.117 0.058 0.000 1.117 68 I CA 1.224 62.599 61.300 0.126 0.000 1.404 68 I CB -0.013 38.065 38.000 0.131 0.000 1.071 68 I HN 0.133 nan 8.210 nan 0.000 0.419 69 K N 0.567 120.956 120.400 -0.017 0.000 2.026 69 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 69 K C -0.644 175.928 176.600 -0.047 0.000 1.048 69 K CA 1.518 57.791 56.287 -0.024 0.000 0.929 69 K CB -1.155 31.327 32.500 -0.030 0.000 0.713 69 K HN 0.302 nan 8.250 nan 0.000 0.439 70 P HA -0.140 nan 4.420 nan 0.000 0.217 70 P C 1.008 178.271 177.300 -0.062 0.000 1.150 70 P CA 1.307 64.334 63.100 -0.122 0.000 0.832 70 P CB -0.011 31.559 31.700 -0.217 0.000 0.787 71 F N -0.554 119.382 119.950 -0.023 0.000 2.259 71 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 71 F C 2.439 178.198 175.800 -0.069 0.000 1.088 71 F CA 0.522 58.499 58.000 -0.038 0.000 1.358 71 F CB -1.426 37.557 39.000 -0.029 0.000 1.040 71 F HN -0.195 nan 8.300 nan 0.000 0.505 72 I N -0.191 120.451 120.570 0.119 0.000 2.252 72 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 72 I C 2.308 178.385 176.117 -0.065 0.000 1.102 72 I CA 1.312 62.631 61.300 0.032 0.000 1.385 72 I CB -0.406 37.608 38.000 0.022 0.000 1.064 72 I HN 0.025 nan 8.210 nan 0.000 0.414 73 K N 0.293 120.635 120.400 -0.098 0.000 2.057 73 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 73 K C 2.132 178.567 176.600 -0.275 0.000 1.050 73 K CA 1.161 57.294 56.287 -0.257 0.000 0.935 73 K CB -0.228 32.138 32.500 -0.225 0.000 0.715 73 K HN 0.165 nan 8.250 nan 0.000 0.439 74 V N 1.404 121.318 119.914 -0.001 0.000 2.358 74 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 74 V C 2.303 178.401 176.094 0.008 0.000 1.047 74 V CA 1.361 63.736 62.300 0.125 0.000 1.035 74 V CB -0.232 31.684 31.823 0.155 0.000 0.658 74 V HN 0.045 nan 8.190 nan 0.000 0.452 75 V N 0.606 120.460 119.914 -0.100 0.000 2.548 75 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 75 V C 2.220 177.925 176.094 -0.649 0.000 1.055 75 V CA 1.644 63.739 62.300 -0.341 0.000 1.065 75 V CB -0.939 30.708 31.823 -0.294 0.000 0.681 75 V HN 0.544 nan 8.190 nan 0.000 0.462 76 N N -0.216 118.269 118.700 -0.358 0.000 2.188 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 76 N C 1.723 177.156 175.510 -0.128 0.000 1.018 76 N CA 1.429 54.369 53.050 -0.184 0.000 0.858 76 N CB -0.451 37.935 38.487 -0.168 0.000 0.989 76 N HN 0.504 nan 8.380 nan 0.000 0.426 77 Y N 1.402 121.661 120.300 -0.069 0.000 2.220 77 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 77 Y C 1.988 177.836 175.900 -0.087 0.000 1.129 77 Y CA 0.631 58.697 58.100 -0.056 0.000 1.161 77 Y CB -0.554 37.879 38.460 -0.046 0.000 0.997 77 Y HN 0.068 nan 8.280 nan 0.000 0.522 78 N N -0.821 117.904 118.700 0.042 0.000 2.166 78 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 78 N C 1.616 177.098 175.510 -0.046 0.000 1.019 78 N CA 1.477 54.499 53.050 -0.046 0.000 0.856 78 N CB -0.520 37.917 38.487 -0.084 0.000 0.993 78 N HN 0.435 nan 8.380 nan 0.000 0.426 79 H N 0.484 119.545 119.070 -0.016 0.000 2.357 79 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 79 H C 2.272 177.572 175.328 -0.048 0.000 1.082 79 H CA 0.572 56.599 56.048 -0.035 0.000 1.342 79 H CB -0.443 29.299 29.762 -0.033 0.000 1.389 79 H HN 0.171 nan 8.280 nan 0.000 0.511 80 L N 0.272 121.556 121.223 0.101 0.000 2.056 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 80 L C 2.628 179.467 176.870 -0.052 0.000 1.078 80 L CA 0.698 55.564 54.840 0.044 0.000 0.749 80 L CB -0.363 41.750 42.059 0.089 0.000 0.901 80 L HN 0.147 nan 8.230 nan 0.000 0.433 81 L N -0.588 120.549 121.223 -0.143 0.000 2.017 81 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 81 L C -0.189 176.286 176.870 -0.659 0.000 1.073 81 L CA 1.412 55.991 54.840 -0.435 0.000 0.745 81 L CB -1.677 40.096 42.059 -0.476 0.000 0.894 81 L HN 0.174 nan 8.230 nan 0.000 0.432 82 P HA -0.132 nan 4.420 nan 0.000 0.217 82 P C 1.738 179.006 177.300 -0.054 0.000 1.151 82 P CA 1.839 64.836 63.100 -0.173 0.000 0.828 82 P CB -0.128 31.537 31.700 -0.059 0.000 0.788 83 T N -2.780 111.754 114.554 -0.033 0.000 2.777 83 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 83 T C 1.855 176.558 174.700 0.004 0.000 1.040 83 T CA 0.967 63.064 62.100 -0.006 0.000 1.141 83 T CB -0.670 68.195 68.868 -0.005 0.000 0.868 83 T HN 0.060 nan 8.240 nan 0.000 0.444 84 R N -0.303 120.195 120.500 -0.003 0.000 2.066 84 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 84 R C 2.502 178.876 176.300 0.124 0.000 1.131 84 R CA 1.464 57.587 56.100 0.038 0.000 0.955 84 R CB -0.451 29.874 30.300 0.041 0.000 0.851 84 R HN 0.379 nan 8.270 nan 0.000 0.432 85 Y N 1.063 121.358 120.300 -0.008 0.000 2.181 85 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 85 Y C 2.850 178.734 175.900 -0.027 0.000 1.146 85 Y CA 1.492 59.586 58.100 -0.010 0.000 1.164 85 Y CB -1.346 37.129 38.460 0.025 0.000 0.982 85 Y HN 0.233 nan 8.280 nan 0.000 0.515 86 T N -1.386 113.257 114.554 0.149 0.000 2.684 86 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 86 T C 2.126 176.829 174.700 0.006 0.000 1.036 86 T CA 1.524 63.665 62.100 0.068 0.000 1.148 86 T CB -0.953 67.944 68.868 0.048 0.000 0.863 86 T HN 0.281 nan 8.240 nan 0.000 0.436 87 L N 1.230 122.446 121.223 -0.013 0.000 2.083 87 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 87 L C 2.724 179.509 176.870 -0.142 0.000 1.083 87 L CA 1.600 56.407 54.840 -0.055 0.000 0.752 87 L CB -0.719 41.317 42.059 -0.039 0.000 0.899 87 L HN 0.217 nan 8.230 nan 0.000 0.433 88 D N -0.213 120.073 120.400 -0.190 0.000 2.097 88 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 88 D C 2.367 178.206 176.300 -0.768 0.000 0.989 88 D CA 1.155 54.871 54.000 -0.474 0.000 0.827 88 D CB -0.419 40.165 40.800 -0.359 0.000 0.966 88 D HN 0.113 nan 8.370 nan 0.000 0.456 89 V N 1.171 120.929 119.914 -0.261 0.000 2.343 89 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 89 V C 2.365 178.453 176.094 -0.011 0.000 1.051 89 V CA 1.611 63.904 62.300 -0.010 0.000 1.036 89 V CB -0.454 31.428 31.823 0.097 0.000 0.654 89 V HN 0.178 nan 8.190 nan 0.000 0.451 90 E N 0.113 120.279 120.200 -0.057 0.000 2.051 90 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 90 E C 2.368 178.944 176.600 -0.041 0.000 0.991 90 E CA 1.303 57.686 56.400 -0.028 0.000 0.799 90 E CB -0.334 29.347 29.700 -0.032 0.000 0.748 90 E HN 0.583 nan 8.360 nan 0.000 0.449 91 A N 0.784 123.529 122.820 -0.125 0.000 1.940 91 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 91 A C 1.862 179.433 177.584 -0.022 0.000 1.176 91 A CA 1.291 53.254 52.037 -0.124 0.000 0.631 91 A CB -0.709 18.142 19.000 -0.250 0.000 0.814 91 A HN 0.167 nan 8.150 nan 0.000 0.446 92 F N 0.195 120.150 119.950 0.009 0.000 2.102 92 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 92 F C 2.291 178.093 175.800 0.003 0.000 1.105 92 F CA 1.457 59.459 58.000 0.003 0.000 1.239 92 F CB -0.716 38.282 39.000 -0.003 0.000 0.991 92 F HN 0.159 nan 8.300 nan 0.000 0.474 93 K N 0.185 120.702 120.400 0.194 0.000 2.057 93 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 93 K C 2.268 178.914 176.600 0.076 0.000 1.050 93 K CA 1.718 58.072 56.287 0.111 0.000 0.935 93 K CB -0.351 32.197 32.500 0.080 0.000 0.715 93 K HN 0.304 nan 8.250 nan 0.000 0.439 94 S N 0.602 116.339 115.700 0.061 0.000 2.371 94 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 94 S C 2.190 176.817 174.600 0.045 0.000 1.029 94 S CA 0.964 59.188 58.200 0.040 0.000 0.978 94 S CB -0.611 62.602 63.200 0.023 0.000 0.833 94 S HN -0.004 nan 8.310 nan 0.000 0.466 95 V N 1.938 121.889 119.914 0.062 0.000 2.343 95 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 95 V C 2.598 178.725 176.094 0.055 0.000 1.051 95 V CA 1.519 63.855 62.300 0.061 0.000 1.036 95 V CB -0.794 31.077 31.823 0.081 0.000 0.654 95 V HN 0.445 nan 8.190 nan 0.000 0.451 96 V N 0.916 120.871 119.914 0.067 0.000 2.667 96 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 96 V C 2.554 178.667 176.094 0.032 0.000 1.065 96 V CA 1.752 64.081 62.300 0.048 0.000 1.083 96 V CB -0.545 31.307 31.823 0.049 0.000 0.692 96 V HN 0.754 nan 8.190 nan 0.000 0.468 97 S N 1.164 116.884 115.700 0.033 0.000 2.355 97 S HA -0.142 4.328 4.470 -0.000 0.000 0.210 97 S C 1.604 176.215 174.600 0.018 0.000 1.035 97 S CA 1.599 59.814 58.200 0.025 0.000 1.011 97 S CB -0.848 62.368 63.200 0.026 0.000 1.000 97 S HN 0.693 nan 8.310 nan 0.000 0.423 98 T N -0.488 114.077 114.554 0.017 0.000 3.485 98 T HA 0.607 4.957 4.350 -0.000 0.000 0.237 98 T C -0.000 174.707 174.700 0.012 0.000 0.947 98 T CA -0.658 61.449 62.100 0.013 0.000 1.490 98 T CB 0.016 68.891 68.868 0.011 0.000 2.655 98 T HN 0.515 nan 8.240 nan 0.000 0.416 99 E N 0.000 120.207 120.200 0.011 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.406 56.400 0.010 0.000 0.976 99 E CB 0.000 29.705 29.700 0.008 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440