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 1cks_1_C DATA FIRST_RESID 2 DATA SEQUENCE AHKQIYYSDK YFDEHYEYRH VMLPRELSKQ VPKTHLMSEE EWRRLGVQQS DATA SEQUENCE LGWVHYMIHE PEPHILLFRR PLPKDQQK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.727 177.584 0.239 0.000 0.000 2 A CA 0.000 52.083 52.037 0.077 0.000 0.000 2 A CB 0.000 19.033 19.000 0.055 0.000 0.000 3 H N -0.099 118.971 119.070 -0.001 0.000 2.990 3 H HA 0.510 5.067 4.556 0.001 0.000 0.336 3 H C -0.080 175.251 175.328 0.006 0.000 1.306 3 H CA 0.011 56.059 56.048 0.000 0.000 1.118 3 H CB 1.185 30.948 29.762 0.002 0.000 1.856 3 H HN 0.922 nan 8.280 nan 0.000 0.538 4 K N -0.330 120.036 120.400 -0.057 0.000 3.628 4 K HA -0.282 4.039 4.320 0.001 0.000 0.265 4 K C -0.249 176.350 176.600 -0.002 0.000 0.788 4 K CA 0.674 56.922 56.287 -0.065 0.000 0.565 4 K CB -1.372 31.090 32.500 -0.064 0.000 1.709 4 K HN 0.367 nan 8.250 nan 0.000 0.455 5 Q N 0.563 120.372 119.800 0.016 0.000 2.274 5 Q HA 0.444 4.785 4.340 0.001 0.000 0.256 5 Q C -0.367 175.647 176.000 0.023 0.000 0.927 5 Q CA -0.510 55.320 55.803 0.045 0.000 0.939 5 Q CB 0.739 29.524 28.738 0.078 0.000 1.201 5 Q HN 0.490 nan 8.270 nan 0.000 0.426 6 I N 4.224 124.796 120.570 0.003 0.000 2.556 6 I HA 0.051 4.221 4.170 0.001 0.000 0.284 6 I C -0.439 175.616 176.117 -0.104 0.000 1.114 6 I CA -0.311 60.927 61.300 -0.103 0.000 1.418 6 I CB 0.323 38.222 38.000 -0.167 0.000 1.394 6 I HN 0.614 nan 8.210 nan 0.000 0.552 7 Y N 7.215 127.334 120.300 -0.302 0.000 2.341 7 Y HA 0.418 4.969 4.550 0.001 0.000 0.337 7 Y C -1.184 174.483 175.900 -0.388 0.000 1.014 7 Y CA -0.670 57.306 58.100 -0.206 0.000 1.111 7 Y CB 0.894 39.287 38.460 -0.112 0.000 1.194 7 Y HN 0.320 nan 8.280 nan 0.000 0.462 8 Y N 4.054 124.070 120.300 -0.473 0.000 2.331 8 Y HA 0.361 4.912 4.550 0.001 0.000 0.338 8 Y C 0.510 176.097 175.900 -0.523 0.000 0.976 8 Y CA -0.761 57.115 58.100 -0.374 0.000 1.137 8 Y CB 1.285 39.561 38.460 -0.308 0.000 1.172 8 Y HN 0.654 nan 8.280 nan 0.000 0.478 9 S N 1.295 116.919 115.700 -0.127 0.000 2.645 9 S HA 0.290 4.760 4.470 0.001 0.000 0.266 9 S C -0.331 174.264 174.600 -0.010 0.000 1.258 9 S CA -1.164 57.015 58.200 -0.035 0.000 0.990 9 S CB 0.828 64.109 63.200 0.136 0.000 0.967 9 S HN 0.509 nan 8.310 nan 0.000 0.556 10 D N 1.135 121.558 120.400 0.039 0.000 2.400 10 D HA 0.198 4.839 4.640 0.001 0.000 0.238 10 D C 0.069 176.460 176.300 0.152 0.000 1.157 10 D CA 0.240 54.287 54.000 0.078 0.000 0.889 10 D CB 0.392 41.246 40.800 0.090 0.000 1.199 10 D HN 0.487 nan 8.370 nan 0.000 0.436 11 K N 0.585 121.099 120.400 0.191 0.000 2.126 11 K HA 0.359 4.680 4.320 0.001 0.000 0.257 11 K C -0.393 176.444 176.600 0.395 0.000 1.007 11 K CA -0.506 55.944 56.287 0.273 0.000 0.928 11 K CB 0.754 33.425 32.500 0.285 0.000 1.013 11 K HN 0.416 nan 8.250 nan 0.000 0.473 12 Y N -0.942 119.518 120.300 0.267 0.000 2.669 12 Y HA 0.733 5.284 4.550 0.001 0.000 0.335 12 Y C -0.884 175.283 175.900 0.445 0.000 1.116 12 Y CA -1.915 56.331 58.100 0.245 0.000 1.081 12 Y CB 0.875 39.362 38.460 0.044 0.000 1.297 12 Y HN 0.535 nan 8.280 nan 0.000 0.484 13 F N -1.004 119.112 119.950 0.276 0.000 2.711 13 F HA 0.797 5.325 4.527 0.001 0.000 0.313 13 F C -1.393 174.569 175.800 0.270 0.000 1.141 13 F CA -1.097 57.045 58.000 0.238 0.000 0.941 13 F CB 1.246 40.306 39.000 0.100 0.000 1.349 13 F HN 0.614 nan 8.300 nan 0.000 0.464 14 D N -0.832 119.817 120.400 0.416 0.000 2.726 14 D HA 0.283 4.923 4.640 0.001 0.000 0.241 14 D C 0.391 176.823 176.300 0.221 0.000 1.150 14 D CA -0.336 53.814 54.000 0.250 0.000 1.089 14 D CB 0.117 41.105 40.800 0.313 0.000 1.260 14 D HN 0.662 nan 8.370 nan 0.000 0.637 15 E N -1.517 118.720 120.200 0.061 0.000 2.265 15 E HA -0.146 4.205 4.350 0.001 0.000 0.196 15 E C 0.895 177.182 176.600 -0.521 0.000 0.996 15 E CA 1.057 57.336 56.400 -0.202 0.000 0.832 15 E CB -0.032 29.498 29.700 -0.283 0.000 0.756 15 E HN 0.395 nan 8.360 nan 0.000 0.491 16 H N -2.754 116.320 119.070 0.007 0.000 3.400 16 H HA 0.178 4.734 4.556 0.001 0.000 0.251 16 H C -0.254 174.768 175.328 -0.510 0.000 1.040 16 H CA 0.228 56.122 56.048 -0.256 0.000 1.175 16 H CB 0.762 30.302 29.762 -0.371 0.000 1.487 16 H HN 0.015 nan 8.280 nan 0.000 0.505 17 Y N 1.548 121.851 120.300 0.005 0.000 2.605 17 Y HA 0.307 4.858 4.550 0.001 0.000 0.343 17 Y C 0.065 175.814 175.900 -0.252 0.000 1.036 17 Y CA -1.200 56.747 58.100 -0.254 0.000 1.065 17 Y CB 1.747 39.824 38.460 -0.638 0.000 1.288 17 Y HN 0.011 nan 8.280 nan 0.000 0.481 18 E N 0.307 120.390 120.200 -0.196 0.000 2.263 18 E HA 0.681 5.031 4.350 0.001 0.000 0.264 18 E C -1.979 174.439 176.600 -0.303 0.000 0.923 18 E CA -0.871 55.460 56.400 -0.114 0.000 0.802 18 E CB 2.297 31.978 29.700 -0.031 0.000 1.228 18 E HN 0.513 nan 8.360 nan 0.000 0.417 19 Y N -0.303 119.956 120.300 -0.068 0.000 2.581 19 Y HA 0.565 5.115 4.550 0.001 0.000 0.345 19 Y C -0.317 175.479 175.900 -0.173 0.000 1.036 19 Y CA -1.050 56.940 58.100 -0.182 0.000 1.042 19 Y CB 2.363 40.345 38.460 -0.798 0.000 1.289 19 Y HN 0.762 nan 8.280 nan 0.000 0.471 20 R N -0.878 119.684 120.500 0.102 0.000 2.692 20 R HA 0.596 4.936 4.340 0.001 0.000 0.269 20 R C -2.151 174.239 176.300 0.150 0.000 1.030 20 R CA -1.052 55.057 56.100 0.014 0.000 0.882 20 R CB 1.412 31.570 30.300 -0.236 0.000 1.250 20 R HN 0.784 nan 8.270 nan 0.000 0.465 21 H N -0.021 119.110 119.070 0.102 0.000 2.479 21 H HA 0.619 5.176 4.556 0.001 0.000 0.335 21 H C -0.760 174.513 175.328 -0.091 0.000 1.142 21 H CA -1.394 54.667 56.048 0.023 0.000 1.234 21 H CB 2.397 32.185 29.762 0.043 0.000 1.503 21 H HN 0.123 nan 8.280 nan 0.000 0.510 22 V N 3.860 123.746 119.914 -0.046 0.000 2.540 22 V HA 0.200 4.321 4.120 0.001 0.000 0.302 22 V C -0.330 175.662 176.094 -0.170 0.000 1.035 22 V CA -0.586 61.578 62.300 -0.227 0.000 0.873 22 V CB 1.681 33.281 31.823 -0.371 0.000 0.992 22 V HN 0.708 nan 8.190 nan 0.000 0.428 23 M N 5.728 125.253 119.600 -0.125 0.000 2.180 23 M HA 0.547 5.027 4.480 0.001 0.000 0.350 23 M C -0.903 175.315 176.300 -0.136 0.000 1.125 23 M CA -0.133 55.102 55.300 -0.107 0.000 1.031 23 M CB 1.266 33.836 32.600 -0.049 0.000 1.623 23 M HN 0.412 nan 8.290 nan 0.000 0.451 24 L N 5.309 126.451 121.223 -0.135 0.000 2.322 24 L HA 0.586 4.926 4.340 0.001 0.000 0.279 24 L C -1.829 174.982 176.870 -0.099 0.000 1.036 24 L CA -2.103 52.665 54.840 -0.119 0.000 0.807 24 L CB 0.941 42.934 42.059 -0.111 0.000 1.226 24 L HN 0.453 nan 8.230 nan 0.000 0.433 25 P HA -0.037 nan 4.420 nan 0.000 0.265 25 P C 0.276 177.524 177.300 -0.086 0.000 1.187 25 P CA -0.115 62.927 63.100 -0.097 0.000 0.766 25 P CB 0.797 32.431 31.700 -0.110 0.000 0.820 26 R N 2.374 122.824 120.500 -0.083 0.000 2.133 26 R HA -0.234 4.107 4.340 0.001 0.000 0.247 26 R C 1.444 177.712 176.300 -0.054 0.000 1.151 26 R CA 2.094 58.156 56.100 -0.064 0.000 0.971 26 R CB -0.143 30.123 30.300 -0.058 0.000 0.866 26 R HN 0.438 nan 8.270 nan 0.000 0.447 27 E N 0.577 120.737 120.200 -0.066 0.000 2.058 27 E HA -0.219 4.132 4.350 0.001 0.000 0.194 27 E C 1.789 178.365 176.600 -0.040 0.000 0.997 27 E CA 1.349 57.718 56.400 -0.053 0.000 0.801 27 E CB -0.285 29.373 29.700 -0.069 0.000 0.746 27 E HN 0.220 nan 8.360 nan 0.000 0.450 28 L N 0.528 121.722 121.223 -0.047 0.000 2.179 28 L HA -0.034 4.306 4.340 0.001 0.000 0.208 28 L C 1.910 178.758 176.870 -0.037 0.000 1.096 28 L CA 1.584 56.402 54.840 -0.037 0.000 0.779 28 L CB -0.537 41.496 42.059 -0.044 0.000 0.922 28 L HN 0.148 nan 8.230 nan 0.000 0.443 29 S N -1.585 114.087 115.700 -0.046 0.000 2.507 29 S HA -0.161 4.309 4.470 0.001 0.000 0.235 29 S C 1.765 176.348 174.600 -0.027 0.000 0.988 29 S CA 0.645 58.820 58.200 -0.043 0.000 0.944 29 S CB -0.569 62.602 63.200 -0.049 0.000 0.762 29 S HN 0.474 nan 8.310 nan 0.000 0.526 30 K N 0.510 120.897 120.400 -0.021 0.000 2.365 30 K HA 0.044 4.365 4.320 0.001 0.000 0.199 30 K C 1.817 178.412 176.600 -0.009 0.000 1.045 30 K CA 0.833 57.112 56.287 -0.012 0.000 0.962 30 K CB -0.103 32.391 32.500 -0.009 0.000 0.759 30 K HN 0.300 nan 8.250 nan 0.000 0.469 31 Q N 0.292 120.086 119.800 -0.011 0.000 2.424 31 Q HA 0.044 4.384 4.340 0.001 0.000 0.204 31 Q C -0.083 175.912 176.000 -0.008 0.000 0.933 31 Q CA 0.215 56.016 55.803 -0.004 0.000 0.929 31 Q CB 0.562 29.300 28.738 0.000 0.000 1.037 31 Q HN -0.035 nan 8.270 nan 0.000 0.511 32 V N 3.158 123.060 119.914 -0.020 0.000 2.521 32 V HA 0.104 4.224 4.120 0.001 0.000 0.286 32 V C -1.994 174.077 176.094 -0.037 0.000 1.034 32 V CA -1.391 60.891 62.300 -0.030 0.000 1.045 32 V CB 0.430 32.229 31.823 -0.040 0.000 0.974 32 V HN 0.183 nan 8.190 nan 0.000 0.480 33 P HA 0.130 nan 4.420 nan 0.000 0.266 33 P C 0.329 177.563 177.300 -0.109 0.000 1.195 33 P CA -0.170 62.846 63.100 -0.141 0.000 0.768 33 P CB 0.353 31.796 31.700 -0.428 0.000 0.838 34 K N -0.195 120.169 120.400 -0.060 0.000 2.354 34 K HA 0.049 4.369 4.320 0.001 0.000 0.194 34 K C 0.935 177.527 176.600 -0.014 0.000 1.045 34 K CA 0.501 56.772 56.287 -0.027 0.000 1.026 34 K CB -0.226 32.271 32.500 -0.004 0.000 0.866 34 K HN 0.417 nan 8.250 nan 0.000 0.530 35 T N -1.228 113.329 114.554 0.005 0.000 3.060 35 T HA 0.070 4.420 4.350 0.001 0.000 0.249 35 T C 0.025 174.811 174.700 0.143 0.000 1.079 35 T CA -0.174 61.972 62.100 0.077 0.000 1.013 35 T CB -0.557 68.386 68.868 0.126 0.000 0.975 35 T HN 0.573 nan 8.240 nan 0.000 0.518 36 H N -1.381 117.713 119.070 0.040 0.000 3.042 36 H HA 0.631 5.188 4.556 0.001 0.000 0.346 36 H C -1.336 174.033 175.328 0.068 0.000 1.294 36 H CA -1.343 54.730 56.048 0.041 0.000 1.141 36 H CB 0.317 30.107 29.762 0.046 0.000 1.872 36 H HN 0.005 nan 8.280 nan 0.000 0.541 37 L N 1.589 122.897 121.223 0.141 0.000 2.436 37 L HA 0.279 4.620 4.340 0.001 0.000 0.265 37 L C 0.249 177.320 176.870 0.335 0.000 1.168 37 L CA -0.327 54.570 54.840 0.095 0.000 0.815 37 L CB 0.597 42.646 42.059 -0.016 0.000 1.109 37 L HN 0.542 nan 8.230 nan 0.000 0.462 38 M N 1.425 121.340 119.600 0.526 0.000 2.318 38 M HA 0.241 4.721 4.480 0.001 0.000 0.347 38 M C 0.275 176.830 176.300 0.425 0.000 1.175 38 M CA -0.428 55.144 55.300 0.453 0.000 1.075 38 M CB 1.870 34.725 32.600 0.425 0.000 1.614 38 M HN 0.714 nan 8.290 nan 0.000 0.456 39 S N 0.666 116.513 115.700 0.245 0.000 2.608 39 S HA 0.083 4.553 4.470 0.001 0.000 0.261 39 S C 0.855 175.337 174.600 -0.196 0.000 1.314 39 S CA -0.509 57.745 58.200 0.092 0.000 0.992 39 S CB 0.971 64.185 63.200 0.022 0.000 0.935 39 S HN 0.867 nan 8.310 nan 0.000 0.564 40 E N 0.480 120.421 120.200 -0.431 0.000 2.153 40 E HA -0.206 4.144 4.350 0.001 0.000 0.194 40 E C 1.449 177.514 176.600 -0.891 0.000 0.988 40 E CA 1.427 57.081 56.400 -1.243 0.000 0.811 40 E CB -0.177 29.070 29.700 -0.755 0.000 0.746 40 E HN 0.767 nan 8.360 nan 0.000 0.466 41 E N 0.817 120.772 120.200 -0.408 0.000 2.085 41 E HA -0.205 4.146 4.350 0.001 0.000 0.194 41 E C 1.875 178.374 176.600 -0.169 0.000 0.994 41 E CA 1.665 57.923 56.400 -0.237 0.000 0.801 41 E CB -0.079 29.548 29.700 -0.121 0.000 0.743 41 E HN 0.395 nan 8.360 nan 0.000 0.453 42 E N -0.085 120.047 120.200 -0.113 0.000 2.072 42 E HA -0.108 4.243 4.350 0.001 0.000 0.190 42 E C 2.023 178.663 176.600 0.067 0.000 0.982 42 E CA 1.104 57.507 56.400 0.004 0.000 0.803 42 E CB -0.298 29.454 29.700 0.085 0.000 0.755 42 E HN 0.544 nan 8.360 nan 0.000 0.453 43 W N 0.955 122.266 121.300 0.018 0.000 2.584 43 W HA 0.091 4.751 4.660 0.000 0.000 0.264 43 W C 1.427 177.949 176.519 0.006 0.000 1.264 43 W CA -0.070 57.265 57.345 -0.017 0.000 1.306 43 W CB -0.443 28.989 29.460 -0.046 0.000 1.110 43 W HN -0.070 nan 8.180 nan 0.000 0.606 44 R N 1.186 121.735 120.500 0.082 0.000 2.092 44 R HA -0.046 4.294 4.340 0.001 0.000 0.231 44 R C 2.313 178.656 176.300 0.071 0.000 1.119 44 R CA 1.077 57.223 56.100 0.077 0.000 0.970 44 R CB -0.395 29.837 30.300 -0.114 0.000 0.864 44 R HN 0.190 nan 8.270 nan 0.000 0.440 45 R N 0.241 120.762 120.500 0.034 0.000 2.193 45 R HA -0.097 4.243 4.340 0.001 0.000 0.229 45 R C 1.728 178.061 176.300 0.055 0.000 1.110 45 R CA 0.738 56.860 56.100 0.036 0.000 0.988 45 R CB -0.093 30.221 30.300 0.024 0.000 0.871 45 R HN 0.040 nan 8.270 nan 0.000 0.458 46 L N -1.323 119.950 121.223 0.083 0.000 2.341 46 L HA 0.127 4.467 4.340 0.001 0.000 0.214 46 L C 1.483 178.395 176.870 0.069 0.000 1.115 46 L CA 1.687 56.567 54.840 0.067 0.000 0.820 46 L CB 0.003 42.103 42.059 0.068 0.000 0.944 46 L HN 0.449 nan 8.230 nan 0.000 0.452 47 G N -1.785 107.077 108.800 0.104 0.000 2.192 47 G HA2 -0.192 3.769 3.960 0.001 0.000 0.193 47 G HA3 -0.192 3.769 3.960 0.001 0.000 0.193 47 G C 0.169 175.166 174.900 0.162 0.000 0.999 47 G CA -0.021 45.143 45.100 0.108 0.000 0.659 47 G HN 0.051 nan 8.290 nan 0.000 0.503 48 V N 1.192 121.234 119.914 0.214 0.000 2.555 48 V HA 0.566 4.686 4.120 0.001 0.000 0.286 48 V C 0.411 176.737 176.094 0.387 0.000 1.044 48 V CA 0.436 62.901 62.300 0.275 0.000 1.026 48 V CB 1.543 33.490 31.823 0.206 0.000 0.981 48 V HN 0.515 nan 8.190 nan 0.000 0.480 49 Q N 4.720 124.730 119.800 0.350 0.000 2.292 49 Q HA 0.551 4.892 4.340 0.001 0.000 0.270 49 Q C -1.028 175.022 176.000 0.083 0.000 1.024 49 Q CA -0.281 55.654 55.803 0.220 0.000 0.768 49 Q CB 1.757 30.559 28.738 0.107 0.000 1.250 49 Q HN 0.809 nan 8.270 nan 0.000 0.447 50 Q N 1.120 121.035 119.800 0.191 0.000 2.501 50 Q HA 0.584 4.924 4.340 0.001 0.000 0.288 50 Q C -0.665 175.488 176.000 0.256 0.000 1.051 50 Q CA -0.853 55.011 55.803 0.102 0.000 0.788 50 Q CB 2.124 30.878 28.738 0.027 0.000 1.469 50 Q HN 0.860 nan 8.270 nan 0.000 0.416 51 S N 0.098 115.979 115.700 0.302 0.000 2.602 51 S HA 0.315 4.786 4.470 0.001 0.000 0.257 51 S C 0.338 175.143 174.600 0.343 0.000 1.250 51 S CA -0.788 57.574 58.200 0.270 0.000 0.986 51 S CB 0.200 63.521 63.200 0.202 0.000 1.040 51 S HN 0.596 nan 8.310 nan 0.000 0.562 52 L N 0.936 122.262 121.223 0.172 0.000 2.453 52 L HA 0.412 4.753 4.340 0.001 0.000 0.272 52 L C 1.352 178.239 176.870 0.028 0.000 1.182 52 L CA 1.528 56.434 54.840 0.110 0.000 0.858 52 L CB -0.175 41.905 42.059 0.036 0.000 1.120 52 L HN 1.265 nan 8.230 nan 0.000 0.474 53 G N 3.548 112.402 108.800 0.089 0.000 2.157 53 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 53 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 53 G C -0.240 174.682 174.900 0.037 0.000 0.979 53 G CA 0.047 45.157 45.100 0.017 0.000 0.650 53 G HN 0.676 nan 8.290 nan 0.000 0.529 54 W N -0.353 121.062 121.300 0.192 0.000 2.238 54 W HA 0.552 5.212 4.660 0.000 0.000 0.321 54 W C 0.337 177.016 176.519 0.268 0.000 1.293 54 W CA -0.619 56.816 57.345 0.149 0.000 1.204 54 W CB 1.301 30.799 29.460 0.063 0.000 1.167 54 W HN 0.098 nan 8.180 nan 0.000 0.553 55 V N 3.313 123.498 119.914 0.452 0.000 2.540 55 V HA 0.061 4.181 4.120 0.001 0.000 0.302 55 V C -0.486 175.866 176.094 0.429 0.000 1.035 55 V CA -1.110 61.443 62.300 0.422 0.000 0.873 55 V CB 1.397 33.378 31.823 0.265 0.000 0.992 55 V HN 0.344 nan 8.190 nan 0.000 0.428 56 H N 4.799 124.056 119.070 0.312 0.000 3.089 56 H HA 0.193 4.749 4.556 0.001 0.000 0.262 56 H C 0.244 175.712 175.328 0.234 0.000 1.160 56 H CA -0.339 55.828 56.048 0.199 0.000 1.482 56 H CB 0.208 30.074 29.762 0.173 0.000 1.511 56 H HN 0.676 nan 8.280 nan 0.000 0.483 57 Y N 2.960 123.260 120.300 -0.001 0.000 2.462 57 Y HA 0.343 4.893 4.550 0.001 0.000 0.253 57 Y C -0.193 175.642 175.900 -0.108 0.000 1.095 57 Y CA -0.730 57.340 58.100 -0.050 0.000 1.283 57 Y CB 0.327 38.773 38.460 -0.022 0.000 1.138 57 Y HN 0.449 nan 8.280 nan 0.000 0.522 58 M N 0.950 120.065 119.600 -0.809 0.000 2.414 58 M HA 0.456 4.936 4.480 0.001 0.000 0.287 58 M C -2.177 173.871 176.300 -0.420 0.000 1.181 58 M CA -0.769 54.140 55.300 -0.651 0.000 0.933 58 M CB 1.747 33.822 32.600 -0.874 0.000 1.732 58 M HN -0.077 nan 8.290 nan 0.000 0.486 59 I N 3.229 123.651 120.570 -0.247 0.000 2.474 59 I HA 0.185 4.356 4.170 0.001 0.000 0.287 59 I C 0.100 176.179 176.117 -0.063 0.000 1.048 59 I CA -0.069 61.177 61.300 -0.091 0.000 1.383 59 I CB 0.673 38.633 38.000 -0.066 0.000 1.412 59 I HN 0.779 nan 8.210 nan 0.000 0.531 60 H N 4.862 123.875 119.070 -0.095 0.000 2.629 60 H HA 0.133 4.690 4.556 0.001 0.000 0.357 60 H C -0.326 174.954 175.328 -0.079 0.000 1.121 60 H CA -0.218 55.767 56.048 -0.104 0.000 1.406 60 H CB 0.735 30.426 29.762 -0.119 0.000 1.456 60 H HN 0.377 nan 8.280 nan 0.000 0.579 61 E N 5.562 125.379 120.200 -0.639 0.000 2.383 61 E HA 0.138 4.488 4.350 0.001 0.000 0.257 61 E C -2.300 174.105 176.600 -0.325 0.000 1.079 61 E CA -1.542 54.601 56.400 -0.428 0.000 0.934 61 E CB -0.278 29.153 29.700 -0.449 0.000 0.978 61 E HN 0.498 nan 8.360 nan 0.000 0.462 62 P HA 0.065 nan 4.420 nan 0.000 0.271 62 P C -0.692 176.578 177.300 -0.049 0.000 1.216 62 P CA -0.217 62.862 63.100 -0.035 0.000 0.771 62 P CB 0.681 32.381 31.700 0.000 0.000 0.864 63 E N 3.789 123.964 120.200 -0.043 0.000 2.283 63 E HA 0.257 4.607 4.350 0.001 0.000 0.278 63 E C -1.730 174.813 176.600 -0.094 0.000 1.027 63 E CA -1.643 54.715 56.400 -0.070 0.000 0.843 63 E CB -0.246 29.412 29.700 -0.070 0.000 1.062 63 E HN 0.440 nan 8.360 nan 0.000 0.401 64 P HA 0.007 nan 4.420 nan 0.000 0.269 64 P C -0.950 176.312 177.300 -0.063 0.000 1.215 64 P CA -0.033 63.071 63.100 0.007 0.000 0.780 64 P CB 0.548 32.256 31.700 0.014 0.000 0.898 65 H N 0.910 119.975 119.070 -0.009 0.000 2.652 65 H HA 0.405 4.962 4.556 0.001 0.000 0.298 65 H C 0.218 175.543 175.328 -0.006 0.000 1.076 65 H CA -0.140 55.901 56.048 -0.011 0.000 1.360 65 H CB 0.071 29.828 29.762 -0.009 0.000 1.421 65 H HN 0.245 nan 8.280 nan 0.000 0.464 66 I N 4.747 125.343 120.570 0.043 0.000 2.377 66 I HA 0.199 4.369 4.170 0.001 0.000 0.293 66 I C -0.351 175.762 176.117 -0.006 0.000 0.987 66 I CA -0.573 60.739 61.300 0.020 0.000 1.185 66 I CB 1.384 39.377 38.000 -0.013 0.000 1.341 66 I HN 0.351 nan 8.210 nan 0.000 0.455 67 L N 6.830 128.050 121.223 -0.005 0.000 2.322 67 L HA 0.550 4.890 4.340 0.001 0.000 0.279 67 L C -0.615 176.120 176.870 -0.225 0.000 1.036 67 L CA -0.751 54.008 54.840 -0.134 0.000 0.807 67 L CB 1.596 43.608 42.059 -0.078 0.000 1.226 67 L HN 0.393 nan 8.230 nan 0.000 0.433 68 L N 3.157 124.129 121.223 -0.418 0.000 2.313 68 L HA 0.561 4.901 4.340 0.001 0.000 0.283 68 L C -1.067 175.462 176.870 -0.568 0.000 1.013 68 L CA -0.308 54.348 54.840 -0.307 0.000 0.816 68 L CB 1.413 43.368 42.059 -0.174 0.000 1.236 68 L HN 0.359 nan 8.230 nan 0.000 0.419 69 F N 1.848 121.797 119.950 -0.002 0.000 2.576 69 F HA 0.733 5.261 4.527 0.001 0.000 0.313 69 F C 0.035 175.833 175.800 -0.003 0.000 1.078 69 F CA -0.781 57.218 58.000 -0.002 0.000 0.921 69 F CB 2.085 41.084 39.000 -0.001 0.000 1.232 69 F HN 0.427 nan 8.300 nan 0.000 0.459 70 R N 1.300 121.914 120.500 0.190 0.000 2.799 70 R HA 0.931 5.272 4.340 0.001 0.000 0.270 70 R C -1.650 174.706 176.300 0.093 0.000 1.010 70 R CA -1.238 54.927 56.100 0.108 0.000 0.916 70 R CB 2.905 33.239 30.300 0.056 0.000 1.228 70 R HN 0.855 nan 8.270 nan 0.000 0.469 71 R N 0.376 120.911 120.500 0.058 0.000 2.643 71 R HA 0.493 4.833 4.340 0.001 0.000 0.269 71 R C -2.840 173.475 176.300 0.026 0.000 1.037 71 R CA -1.843 54.282 56.100 0.041 0.000 0.894 71 R CB 0.819 31.138 30.300 0.031 0.000 1.238 71 R HN 0.466 nan 8.270 nan 0.000 0.459 72 P HA 0.010 nan 4.420 nan 0.000 0.264 72 P C -0.440 176.866 177.300 0.010 0.000 1.183 72 P CA -0.084 63.024 63.100 0.013 0.000 0.763 72 P CB 0.436 32.142 31.700 0.011 0.000 0.807 73 L N 4.978 126.206 121.223 0.009 0.000 2.476 73 L HA 0.200 4.540 4.340 0.001 0.000 0.264 73 L C -1.783 175.090 176.870 0.004 0.000 1.224 73 L CA -1.851 52.993 54.840 0.006 0.000 0.821 73 L CB -0.228 41.834 42.059 0.005 0.000 1.101 73 L HN 0.295 nan 8.230 nan 0.000 0.488 74 P HA -0.028 nan 4.420 nan 0.000 0.264 74 P C 0.014 177.316 177.300 0.002 0.000 1.183 74 P CA 0.099 63.200 63.100 0.002 0.000 0.763 74 P CB 0.530 32.230 31.700 0.000 0.000 0.807 75 K N 2.700 123.101 120.400 0.002 0.000 2.107 75 K HA -0.257 4.064 4.320 0.001 0.000 0.211 75 K C 1.150 177.750 176.600 0.001 0.000 1.049 75 K CA 2.395 58.683 56.287 0.002 0.000 0.927 75 K CB -0.327 32.174 32.500 0.001 0.000 0.714 75 K HN 0.600 nan 8.250 nan 0.000 0.452 76 D N -0.808 119.593 120.400 0.001 0.000 2.363 76 D HA -0.118 4.522 4.640 0.001 0.000 0.220 76 D C 1.231 177.531 176.300 0.001 0.000 0.994 76 D CA 0.739 54.740 54.000 0.000 0.000 0.890 76 D CB -0.064 40.736 40.800 0.000 0.000 0.906 76 D HN 0.329 nan 8.370 nan 0.000 0.530 77 Q N -0.421 119.380 119.800 0.001 0.000 2.424 77 Q HA 0.085 4.426 4.340 0.001 0.000 0.204 77 Q C 0.413 176.414 176.000 0.002 0.000 0.933 77 Q CA 0.128 55.932 55.803 0.001 0.000 0.929 77 Q CB 0.328 29.067 28.738 0.001 0.000 1.037 77 Q HN 0.443 nan 8.270 nan 0.000 0.511 78 Q N 0.607 120.408 119.800 0.002 0.000 2.368 78 Q HA 0.188 4.529 4.340 0.001 0.000 0.237 78 Q C -0.281 175.720 176.000 0.001 0.000 0.987 78 Q CA 0.373 56.177 55.803 0.002 0.000 0.896 78 Q CB 0.986 29.726 28.738 0.002 0.000 1.241 78 Q HN -0.086 nan 8.270 nan 0.000 0.485 79 K N 0.000 120.401 120.400 0.001 0.000 2.780 79 K HA 0.000 4.320 4.320 0.001 0.000 0.191 79 K CA 0.000 56.287 56.287 0.001 0.000 0.838 79 K CB 0.000 32.500 32.500 0.001 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543