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 2a6s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 K N 2.149 122.513 120.400 -0.060 0.000 2.138 2 K HA 0.590 4.910 4.320 0.000 0.000 0.251 2 K C -1.114 175.438 176.600 -0.080 0.000 1.015 2 K CA -0.648 55.608 56.287 -0.053 0.000 0.917 2 K CB 1.008 33.485 32.500 -0.039 0.000 1.021 2 K HN 0.520 nan 8.250 nan 0.000 0.485 3 L N 3.082 124.262 121.223 -0.072 0.000 2.343 3 L HA 0.450 4.790 4.340 0.000 0.000 0.278 3 L C -1.337 175.460 176.870 -0.121 0.000 0.996 3 L CA -0.192 54.564 54.840 -0.141 0.000 0.831 3 L CB 0.976 42.974 42.059 -0.101 0.000 1.232 3 L HN 0.491 nan 8.230 nan 0.000 0.413 4 I N 4.424 124.877 120.570 -0.195 0.000 2.406 4 I HA 0.373 4.543 4.170 0.000 0.000 0.290 4 I C -1.221 174.822 176.117 -0.123 0.000 0.999 4 I CA -0.453 60.800 61.300 -0.079 0.000 1.124 4 I CB 1.373 39.359 38.000 -0.023 0.000 1.289 4 I HN 0.573 nan 8.210 nan 0.000 0.441 5 W N 4.022 125.338 121.300 0.028 0.000 2.689 5 W HA 0.556 5.216 4.660 0.000 0.000 0.340 5 W C 0.399 176.977 176.519 0.099 0.000 1.060 5 W CA -0.530 56.877 57.345 0.104 0.000 1.218 5 W CB 1.654 31.223 29.460 0.182 0.000 1.410 5 W HN 0.447 nan 8.180 nan 0.000 0.528 6 S N -0.214 115.726 115.700 0.399 0.000 2.693 6 S HA 0.287 4.757 4.470 0.000 0.000 0.276 6 S C 0.698 175.478 174.600 0.300 0.000 1.192 6 S CA -0.604 57.758 58.200 0.271 0.000 0.994 6 S CB 1.358 64.692 63.200 0.224 0.000 1.012 6 S HN 0.639 nan 8.310 nan 0.000 0.550 7 E N 0.706 121.034 120.200 0.212 0.000 2.110 7 E HA -0.182 4.168 4.350 0.000 0.000 0.193 7 E C 1.698 178.442 176.600 0.240 0.000 0.988 7 E CA 1.559 58.087 56.400 0.212 0.000 0.804 7 E CB -0.195 29.590 29.700 0.141 0.000 0.745 7 E HN 0.736 nan 8.360 nan 0.000 0.458 8 E N 0.500 120.826 120.200 0.209 0.000 2.072 8 E HA -0.138 4.212 4.350 0.000 0.000 0.191 8 E C 2.213 178.959 176.600 0.243 0.000 0.985 8 E CA 1.476 57.989 56.400 0.190 0.000 0.801 8 E CB -0.078 29.713 29.700 0.152 0.000 0.750 8 E HN 0.199 nan 8.360 nan 0.000 0.452 9 S N 0.069 115.973 115.700 0.340 0.000 2.436 9 S HA -0.129 4.341 4.470 0.000 0.000 0.228 9 S C 1.774 176.702 174.600 0.547 0.000 1.014 9 S CA 0.269 58.745 58.200 0.461 0.000 0.950 9 S CB -0.598 62.925 63.200 0.538 0.000 0.784 9 S HN 0.547 nan 8.310 nan 0.000 0.504 10 W N 2.465 123.917 121.300 0.253 0.000 2.388 10 W HA -0.131 4.529 4.660 0.000 0.000 0.294 10 W C 1.615 178.139 176.519 0.007 0.000 1.212 10 W CA 1.563 58.872 57.345 -0.061 0.000 1.271 10 W CB -0.390 29.004 29.460 -0.109 0.000 1.126 10 W HN 0.475 nan 8.180 nan 0.000 0.535 11 D N 0.648 121.110 120.400 0.102 0.000 2.117 11 D HA -0.234 4.406 4.640 0.000 0.000 0.197 11 D C 1.612 177.870 176.300 -0.070 0.000 0.987 11 D CA 2.080 56.066 54.000 -0.022 0.000 0.829 11 D CB -0.230 40.601 40.800 0.053 0.000 0.961 11 D HN -0.087 nan 8.370 nan 0.000 0.460 12 D N -0.729 119.684 120.400 0.023 0.000 2.104 12 D HA -0.209 4.432 4.640 0.000 0.000 0.194 12 D C 1.700 178.035 176.300 0.060 0.000 0.994 12 D CA 0.849 54.850 54.000 0.001 0.000 0.830 12 D CB -0.568 40.324 40.800 0.154 0.000 0.959 12 D HN 0.351 nan 8.370 nan 0.000 0.452 13 Y N 1.301 121.547 120.300 -0.090 0.000 2.181 13 Y HA -0.123 4.426 4.550 -0.000 0.000 0.288 13 Y C 2.253 177.941 175.900 -0.353 0.000 1.146 13 Y CA 1.134 59.118 58.100 -0.194 0.000 1.164 13 Y CB -0.445 37.619 38.460 -0.659 0.000 0.982 13 Y HN -0.074 nan 8.280 nan 0.000 0.515 14 L N -1.342 119.562 121.223 -0.531 0.000 2.083 14 L HA -0.243 4.097 4.340 0.000 0.000 0.209 14 L C 2.313 178.982 176.870 -0.334 0.000 1.083 14 L CA 1.612 56.139 54.840 -0.521 0.000 0.752 14 L CB -0.913 40.866 42.059 -0.466 0.000 0.899 14 L HN 0.307 nan 8.230 nan 0.000 0.433 15 Y N -0.254 119.810 120.300 -0.393 0.000 2.128 15 Y HA -0.276 4.275 4.550 0.000 0.000 0.284 15 Y C 2.152 177.790 175.900 -0.437 0.000 1.154 15 Y CA 1.347 59.182 58.100 -0.442 0.000 1.149 15 Y CB -0.585 37.516 38.460 -0.599 0.000 0.976 15 Y HN 0.057 nan 8.280 nan 0.000 0.505 16 W N 0.818 121.890 121.300 -0.381 0.000 2.363 16 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 16 W C 2.515 178.758 176.519 -0.461 0.000 1.212 16 W CA 1.151 58.224 57.345 -0.453 0.000 1.260 16 W CB -0.297 29.001 29.460 -0.269 0.000 1.131 16 W HN 0.111 nan 8.180 nan 0.000 0.530 17 Q N 0.262 119.888 119.800 -0.289 0.000 2.170 17 Q HA -0.219 4.122 4.340 0.000 0.000 0.203 17 Q C 1.775 177.628 176.000 -0.245 0.000 0.976 17 Q CA 1.732 57.349 55.803 -0.310 0.000 0.858 17 Q CB -0.241 28.253 28.738 -0.406 0.000 0.907 17 Q HN 0.542 nan 8.270 nan 0.000 0.433 18 E N -1.281 118.746 120.200 -0.289 0.000 2.474 18 E HA 0.063 4.413 4.350 0.000 0.000 0.195 18 E C 0.787 177.217 176.600 -0.284 0.000 1.039 18 E CA 0.453 56.705 56.400 -0.246 0.000 0.881 18 E CB 0.593 30.162 29.700 -0.218 0.000 0.970 18 E HN 0.018 nan 8.360 nan 0.000 0.486 19 T N -0.207 114.133 114.554 -0.357 0.000 3.098 19 T HA 0.043 4.393 4.350 0.000 0.000 0.246 19 T C -0.302 174.334 174.700 -0.107 0.000 0.983 19 T CA 0.249 62.146 62.100 -0.338 0.000 1.094 19 T CB 0.454 68.846 68.868 -0.793 0.000 1.035 19 T HN 0.039 nan 8.240 nan 0.000 0.456 20 D N 0.989 121.384 120.400 -0.008 0.000 2.470 20 D HA 0.170 4.810 4.640 0.000 0.000 0.233 20 D C 0.610 176.889 176.300 -0.034 0.000 1.372 20 D CA -0.273 53.737 54.000 0.016 0.000 0.994 20 D CB 1.290 42.140 40.800 0.084 0.000 1.377 20 D HN 0.223 nan 8.370 nan 0.000 0.586 21 K N 2.314 122.678 120.400 -0.061 0.000 2.209 21 K HA -0.088 4.232 4.320 0.000 0.000 0.204 21 K C 1.314 177.867 176.600 -0.079 0.000 1.048 21 K CA 0.664 56.906 56.287 -0.076 0.000 0.940 21 K CB 0.292 32.754 32.500 -0.064 0.000 0.729 21 K HN 0.181 nan 8.250 nan 0.000 0.451 22 R N 0.449 120.903 120.500 -0.077 0.000 2.092 22 R HA 0.014 4.355 4.340 0.000 0.000 0.231 22 R C 2.220 178.438 176.300 -0.137 0.000 1.119 22 R CA 1.093 57.143 56.100 -0.084 0.000 0.970 22 R CB -0.226 30.034 30.300 -0.068 0.000 0.864 22 R HN 0.205 nan 8.270 nan 0.000 0.440 23 I N 0.301 120.739 120.570 -0.221 0.000 2.353 23 I HA -0.153 4.017 4.170 0.000 0.000 0.248 23 I C 2.283 178.214 176.117 -0.310 0.000 1.119 23 I CA 1.070 62.119 61.300 -0.419 0.000 1.417 23 I CB -0.779 36.659 38.000 -0.936 0.000 1.078 23 I HN -0.048 nan 8.210 nan 0.000 0.421 24 V N 1.309 121.111 119.914 -0.187 0.000 2.295 24 V HA -0.270 3.850 4.120 0.000 0.000 0.246 24 V C 2.514 178.611 176.094 0.005 0.000 1.049 24 V CA 1.700 63.947 62.300 -0.088 0.000 1.024 24 V CB -0.710 31.017 31.823 -0.159 0.000 0.648 24 V HN 0.386 nan 8.190 nan 0.000 0.447 25 K N 0.105 120.486 120.400 -0.031 0.000 2.097 25 K HA -0.240 4.080 4.320 0.000 0.000 0.206 25 K C 2.238 178.836 176.600 -0.003 0.000 1.049 25 K CA 1.564 57.850 56.287 -0.003 0.000 0.933 25 K CB -0.216 32.272 32.500 -0.020 0.000 0.717 25 K HN 0.240 nan 8.250 nan 0.000 0.442 26 K N 1.790 122.163 120.400 -0.044 0.000 2.026 26 K HA -0.084 4.236 4.320 0.000 0.000 0.208 26 K C 1.733 178.326 176.600 -0.012 0.000 1.048 26 K CA 1.314 57.574 56.287 -0.045 0.000 0.929 26 K CB -0.298 32.146 32.500 -0.093 0.000 0.713 26 K HN 0.076 nan 8.250 nan 0.000 0.439 27 I N 1.003 121.578 120.570 0.009 0.000 2.226 27 I HA -0.300 3.870 4.170 0.000 0.000 0.245 27 I C 1.646 177.829 176.117 0.110 0.000 1.100 27 I CA 1.171 62.525 61.300 0.090 0.000 1.374 27 I CB -0.435 37.702 38.000 0.227 0.000 1.057 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 N N 0.650 119.436 118.700 0.143 0.000 2.166 28 N HA -0.236 4.504 4.740 0.000 0.000 0.186 28 N C 1.739 177.273 175.510 0.040 0.000 1.019 28 N CA 1.266 54.387 53.050 0.119 0.000 0.856 28 N CB -0.354 38.216 38.487 0.137 0.000 0.993 28 N HN 0.472 nan 8.380 nan 0.000 0.426 29 E N 0.830 121.043 120.200 0.022 0.000 2.077 29 E HA -0.100 4.250 4.350 0.000 0.000 0.193 29 E C 1.901 178.483 176.600 -0.030 0.000 0.989 29 E CA 0.668 57.065 56.400 -0.006 0.000 0.800 29 E CB -0.043 29.653 29.700 -0.007 0.000 0.746 29 E HN 0.272 nan 8.360 nan 0.000 0.452 30 L N 0.581 121.787 121.223 -0.029 0.000 2.093 30 L HA -0.144 4.196 4.340 0.000 0.000 0.208 30 L C 2.534 179.326 176.870 -0.129 0.000 1.085 30 L CA 0.721 55.525 54.840 -0.060 0.000 0.755 30 L CB -0.272 41.769 42.059 -0.029 0.000 0.904 30 L HN 0.259 nan 8.230 nan 0.000 0.435 31 I N -0.037 120.465 120.570 -0.112 0.000 2.226 31 I HA -0.317 3.853 4.170 0.000 0.000 0.245 31 I C 2.709 178.729 176.117 -0.161 0.000 1.100 31 I CA 1.343 62.539 61.300 -0.172 0.000 1.374 31 I CB -0.254 37.676 38.000 -0.117 0.000 1.057 31 I HN 0.247 nan 8.210 nan 0.000 0.413 32 K N 0.901 121.242 120.400 -0.097 0.000 2.057 32 K HA -0.276 4.044 4.320 0.000 0.000 0.207 32 K C 1.753 178.286 176.600 -0.112 0.000 1.049 32 K CA 2.229 58.464 56.287 -0.086 0.000 0.931 32 K CB -0.116 32.355 32.500 -0.048 0.000 0.714 32 K HN 0.177 nan 8.250 nan 0.000 0.440 33 D N -0.678 119.654 120.400 -0.113 0.000 2.144 33 D HA -0.094 4.546 4.640 0.000 0.000 0.200 33 D C 1.420 177.611 176.300 -0.180 0.000 0.978 33 D CA 1.424 55.353 54.000 -0.118 0.000 0.833 33 D CB 0.125 40.872 40.800 -0.087 0.000 0.961 33 D HN 0.190 nan 8.370 nan 0.000 0.470 34 T N -0.598 113.802 114.554 -0.257 0.000 2.857 34 T HA -0.039 4.311 4.350 0.000 0.000 0.266 34 T C 1.962 176.439 174.700 -0.371 0.000 1.048 34 T CA 0.637 62.497 62.100 -0.399 0.000 1.139 34 T CB -0.092 68.382 68.868 -0.658 0.000 0.874 34 T HN 0.121 nan 8.240 nan 0.000 0.455 35 R N 0.499 120.828 120.500 -0.284 0.000 2.120 35 R HA 0.036 4.376 4.340 0.000 0.000 0.234 35 R C 2.674 178.853 176.300 -0.201 0.000 1.123 35 R CA 1.072 57.031 56.100 -0.234 0.000 0.975 35 R CB -0.114 30.083 30.300 -0.172 0.000 0.866 35 R HN 0.262 nan 8.270 nan 0.000 0.446 36 R N 0.437 120.831 120.500 -0.176 0.000 2.057 36 R HA -0.057 4.283 4.340 0.000 0.000 0.229 36 R C 0.100 176.303 176.300 -0.161 0.000 1.136 36 R CA 1.731 57.747 56.100 -0.141 0.000 0.952 36 R CB 0.256 30.491 30.300 -0.107 0.000 0.848 36 R HN 0.166 nan 8.270 nan 0.000 0.430 37 T N -2.330 112.108 114.554 -0.193 0.000 3.133 37 T HA 0.354 4.704 4.350 0.000 0.000 0.368 37 T C -2.373 172.132 174.700 -0.325 0.000 1.190 37 T CA -1.864 60.110 62.100 -0.210 0.000 1.282 37 T CB 1.721 70.512 68.868 -0.128 0.000 1.042 37 T HN -0.051 nan 8.240 nan 0.000 0.536 38 P HA -0.082 nan 4.420 nan 0.000 0.216 38 P C 0.150 176.904 177.300 -0.909 0.000 1.154 38 P CA 1.269 63.853 63.100 -0.860 0.000 0.865 38 P CB -0.099 30.822 31.700 -1.298 0.000 0.789 39 F N -1.254 118.475 119.950 -0.367 0.000 2.848 39 F HA 0.508 5.035 4.527 0.000 0.000 0.321 39 F C 0.460 176.103 175.800 -0.262 0.000 1.281 39 F CA -0.583 57.049 58.000 -0.614 0.000 1.209 39 F CB 0.303 38.667 39.000 -1.060 0.000 1.152 39 F HN -0.175 nan 8.300 nan 0.000 0.521 40 E N 0.123 120.315 120.200 -0.014 0.000 2.500 40 E HA 0.538 4.888 4.350 0.000 0.000 0.288 40 E C -0.203 176.407 176.600 0.016 0.000 1.147 40 E CA 0.151 56.580 56.400 0.047 0.000 0.916 40 E CB 0.887 30.606 29.700 0.032 0.000 1.181 40 E HN 0.430 nan 8.360 nan 0.000 0.433 41 G N 2.553 111.379 108.800 0.043 0.000 2.295 41 G HA2 -0.012 3.949 3.960 0.000 0.000 0.195 41 G HA3 -0.012 3.949 3.960 0.000 0.000 0.195 41 G C -1.132 173.792 174.900 0.040 0.000 1.269 41 G CA -0.374 44.739 45.100 0.021 0.000 1.170 41 G HN 0.537 nan 8.290 nan 0.000 0.511 42 K N 0.648 121.061 120.400 0.022 0.000 2.319 42 K HA 0.432 4.752 4.320 0.000 0.000 0.265 42 K C 1.273 177.910 176.600 0.060 0.000 1.000 42 K CA 0.866 57.172 56.287 0.032 0.000 0.943 42 K CB 0.563 33.069 32.500 0.010 0.000 0.950 42 K HN 2.259 nan 8.250 nan 0.000 0.485 43 G N 1.533 110.373 108.800 0.067 0.000 2.148 43 G HA2 -0.395 3.565 3.960 0.000 0.000 0.254 43 G HA3 -0.395 3.565 3.960 0.000 0.000 0.254 43 G C 0.057 175.029 174.900 0.121 0.000 0.981 43 G CA 0.496 45.651 45.100 0.092 0.000 0.670 43 G HN 0.694 nan 8.290 nan 0.000 0.528 44 K N -0.705 119.764 120.400 0.114 0.000 3.974 44 K HA -0.160 4.160 4.320 0.000 0.000 0.280 44 K C -2.045 174.665 176.600 0.184 0.000 0.949 44 K CA 0.737 57.101 56.287 0.129 0.000 0.817 44 K CB -0.893 31.671 32.500 0.107 0.000 1.535 44 K HN 0.472 nan 8.250 nan 0.000 0.444 45 P HA -0.042 nan 4.420 nan 0.000 0.265 45 P C -0.827 176.749 177.300 0.459 0.000 1.222 45 P CA 0.618 63.948 63.100 0.384 0.000 0.767 45 P CB 0.589 32.513 31.700 0.375 0.000 0.801 46 E N 4.190 124.618 120.200 0.379 0.000 2.340 46 E HA 0.592 4.943 4.350 0.000 0.000 0.273 46 E C -3.117 173.293 176.600 -0.317 0.000 0.891 46 E CA -3.185 53.267 56.400 0.087 0.000 0.757 46 E CB 1.381 31.087 29.700 0.010 0.000 1.231 46 E HN 0.110 nan 8.360 nan 0.000 0.439 47 P HA 0.029 nan 4.420 nan 0.000 0.268 47 P C -0.961 175.992 177.300 -0.578 0.000 1.204 47 P CA -0.337 61.974 63.100 -1.315 0.000 0.768 47 P CB 0.348 31.330 31.700 -1.197 0.000 0.842 48 L N 4.686 125.652 121.223 -0.427 0.000 2.334 48 L HA 0.654 4.994 4.340 0.000 0.000 0.277 48 L C -0.077 176.693 176.870 -0.165 0.000 1.075 48 L CA 0.018 54.740 54.840 -0.196 0.000 0.804 48 L CB 0.653 42.666 42.059 -0.076 0.000 1.174 48 L HN 0.180 nan 8.230 nan 0.000 0.438 49 K N 2.071 122.393 120.400 -0.129 0.000 2.568 49 K HA 0.546 4.866 4.320 0.000 0.000 0.273 49 K C -0.492 176.044 176.600 -0.105 0.000 0.951 49 K CA -0.328 55.885 56.287 -0.123 0.000 0.854 49 K CB 0.797 33.184 32.500 -0.188 0.000 1.424 49 K HN 0.656 nan 8.250 nan 0.000 0.427 50 H N -0.470 118.568 119.070 -0.053 0.000 1.806 50 H HA -0.031 4.525 4.556 0.000 0.000 0.115 50 H C -0.208 175.099 175.328 -0.035 0.000 0.635 50 H CA 0.469 56.492 56.048 -0.040 0.000 0.413 50 H CB 0.087 29.826 29.762 -0.038 0.000 0.313 50 H HN 0.631 nan 8.280 nan 0.000 0.209 51 N N -0.004 118.750 118.700 0.090 0.000 3.652 51 N HA 0.120 4.860 4.740 0.000 0.000 0.306 51 N C -0.175 175.353 175.510 0.029 0.000 1.182 51 N CA 0.137 53.211 53.050 0.040 0.000 0.691 51 N CB 0.757 39.256 38.487 0.020 0.000 3.692 51 N HN 0.024 nan 8.380 nan 0.000 0.459 52 L N 1.635 122.862 121.223 0.006 0.000 4.061 52 L HA -0.206 4.134 4.340 0.000 0.000 0.466 52 L C 0.182 177.171 176.870 0.198 0.000 1.140 52 L CA 0.120 54.974 54.840 0.025 0.000 0.764 52 L CB -2.117 39.877 42.059 -0.107 0.000 1.688 52 L HN 0.484 nan 8.230 nan 0.000 0.855 53 S N -0.798 114.996 115.700 0.156 0.000 2.560 53 S HA 0.482 4.952 4.470 0.000 0.000 0.284 53 S C 1.477 176.184 174.600 0.178 0.000 1.327 53 S CA -0.069 58.195 58.200 0.108 0.000 1.055 53 S CB 1.607 64.841 63.200 0.057 0.000 0.868 53 S HN 1.115 nan 8.310 nan 0.000 0.506 54 G N 0.952 109.794 108.800 0.069 0.000 2.179 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 54 G C -0.175 174.688 174.900 -0.062 0.000 0.977 54 G CA 0.157 45.259 45.100 0.003 0.000 0.641 54 G HN 0.654 nan 8.290 nan 0.000 0.533 55 F N -0.924 119.049 119.950 0.038 0.000 2.470 55 F HA 0.818 5.345 4.527 0.000 0.000 0.329 55 F C 0.310 176.083 175.800 -0.045 0.000 1.072 55 F CA -0.869 57.153 58.000 0.036 0.000 0.989 55 F CB 1.146 40.133 39.000 -0.021 0.000 1.193 55 F HN 0.049 nan 8.300 nan 0.000 0.481 56 W N 0.168 121.316 121.300 -0.253 0.000 2.975 56 W HA 0.659 5.320 4.660 0.000 0.000 0.342 56 W C -0.798 175.469 176.519 -0.420 0.000 1.168 56 W CA -0.786 56.350 57.345 -0.348 0.000 1.141 56 W CB 1.736 30.962 29.460 -0.391 0.000 1.445 56 W HN 0.432 nan 8.180 nan 0.000 0.560 57 S N 0.938 116.696 115.700 0.097 0.000 2.595 57 S HA 0.879 5.350 4.470 0.000 0.000 0.281 57 S C -1.093 173.686 174.600 0.298 0.000 1.117 57 S CA -1.132 57.169 58.200 0.169 0.000 0.873 57 S CB 2.437 65.683 63.200 0.075 0.000 1.108 57 S HN 0.508 nan 8.310 nan 0.000 0.477 58 R N 0.314 121.002 120.500 0.314 0.000 2.725 58 R HA 0.476 4.816 4.340 0.000 0.000 0.277 58 R C -0.815 175.595 176.300 0.183 0.000 0.987 58 R CA -0.898 55.354 56.100 0.254 0.000 0.901 58 R CB 2.114 32.570 30.300 0.259 0.000 1.207 58 R HN 0.799 nan 8.270 nan 0.000 0.463 59 R N 2.911 123.499 120.500 0.146 0.000 2.347 59 R HA 0.139 4.479 4.340 0.000 0.000 0.304 59 R C 0.275 176.633 176.300 0.096 0.000 1.072 59 R CA 0.148 56.324 56.100 0.126 0.000 0.980 59 R CB 0.434 30.799 30.300 0.109 0.000 0.986 59 R HN 0.684 nan 8.270 nan 0.000 0.448 60 I N 2.400 123.030 120.570 0.099 0.000 2.556 60 I HA 0.001 4.172 4.170 0.000 0.000 0.251 60 I C 0.779 176.911 176.117 0.026 0.000 1.105 60 I CA 0.741 62.063 61.300 0.036 0.000 1.436 60 I CB 0.269 38.277 38.000 0.013 0.000 1.139 60 I HN 0.770 nan 8.210 nan 0.000 0.438 61 T N -3.964 110.640 114.554 0.083 0.000 2.731 61 T HA 0.261 4.611 4.350 0.000 0.000 0.300 61 T C 0.326 175.080 174.700 0.090 0.000 1.283 61 T CA -0.671 61.475 62.100 0.076 0.000 1.005 61 T CB 1.682 70.610 68.868 0.101 0.000 1.420 61 T HN -0.142 nan 8.240 nan 0.000 0.503 62 E N 0.354 120.589 120.200 0.059 0.000 2.338 62 E HA -0.015 4.335 4.350 0.000 0.000 0.197 62 E C 1.239 177.846 176.600 0.011 0.000 1.007 62 E CA 0.972 57.398 56.400 0.042 0.000 0.849 62 E CB 0.096 29.806 29.700 0.017 0.000 0.774 62 E HN 0.775 nan 8.360 nan 0.000 0.506 63 E N -0.681 119.497 120.200 -0.036 0.000 2.473 63 E HA 0.066 4.416 4.350 0.000 0.000 0.204 63 E C 0.062 176.456 176.600 -0.344 0.000 0.994 63 E CA 0.125 56.401 56.400 -0.207 0.000 0.945 63 E CB 0.564 30.068 29.700 -0.326 0.000 0.990 63 E HN 0.167 nan 8.360 nan 0.000 0.493 64 H N 0.408 119.611 119.070 0.222 0.000 2.667 64 H HA 0.500 5.056 4.556 0.000 0.000 0.353 64 H C -0.423 175.018 175.328 0.188 0.000 1.072 64 H CA -0.527 55.663 56.048 0.236 0.000 1.214 64 H CB 1.570 31.485 29.762 0.256 0.000 1.600 64 H HN -0.103 nan 8.280 nan 0.000 0.527 65 R N 1.290 121.971 120.500 0.302 0.000 2.807 65 R HA 0.366 4.706 4.340 0.000 0.000 0.276 65 R C -0.858 175.576 176.300 0.222 0.000 0.979 65 R CA -1.278 54.950 56.100 0.214 0.000 0.928 65 R CB 2.625 33.001 30.300 0.128 0.000 1.191 65 R HN 0.247 nan 8.270 nan 0.000 0.471 66 L N 2.563 123.920 121.223 0.222 0.000 2.255 66 L HA 0.333 4.674 4.340 0.000 0.000 0.289 66 L C -1.108 175.963 176.870 0.335 0.000 1.046 66 L CA -0.270 54.726 54.840 0.260 0.000 0.816 66 L CB 1.415 43.607 42.059 0.222 0.000 1.197 66 L HN 0.294 nan 8.230 nan 0.000 0.427 67 V N 7.023 127.110 119.914 0.289 0.000 2.394 67 V HA 0.517 4.638 4.120 0.000 0.000 0.282 67 V C -0.505 175.834 176.094 0.408 0.000 1.031 67 V CA -0.417 62.039 62.300 0.261 0.000 0.881 67 V CB 0.718 32.621 31.823 0.134 0.000 0.982 67 V HN 0.766 nan 8.190 nan 0.000 0.451 68 Y N 2.736 123.270 120.300 0.390 0.000 2.655 68 Y HA 0.953 5.503 4.550 0.000 0.000 0.336 68 Y C -0.485 175.511 175.900 0.160 0.000 1.154 68 Y CA -1.165 57.111 58.100 0.294 0.000 1.055 68 Y CB 1.559 40.063 38.460 0.073 0.000 1.295 68 Y HN 0.734 nan 8.280 nan 0.000 0.465 69 A N 0.767 123.576 122.820 -0.018 0.000 2.527 69 A HA 0.871 5.192 4.320 0.000 0.000 0.293 69 A C -2.029 175.540 177.584 -0.025 0.000 1.117 69 A CA -0.908 50.953 52.037 -0.293 0.000 0.723 69 A CB 1.772 20.142 19.000 -1.050 0.000 1.313 69 A HN 0.863 nan 8.150 nan 0.000 0.411 70 V N 0.386 120.306 119.914 0.011 0.000 2.588 70 V HA 0.864 4.984 4.120 0.000 0.000 0.304 70 V C -0.182 175.910 176.094 -0.004 0.000 1.042 70 V CA -0.030 62.273 62.300 0.004 0.000 0.877 70 V CB 1.728 33.550 31.823 -0.001 0.000 0.996 70 V HN 1.242 nan 8.190 nan 0.000 0.425 71 T N 2.005 116.543 114.554 -0.027 0.000 2.977 71 T HA 0.407 4.757 4.350 0.000 0.000 0.345 71 T C -0.749 173.937 174.700 -0.023 0.000 1.562 71 T CA -0.046 62.042 62.100 -0.019 0.000 1.090 71 T CB 1.352 70.206 68.868 -0.023 0.000 1.383 71 T HN 0.953 nan 8.240 nan 0.000 0.484 72 D N 2.880 123.270 120.400 -0.016 0.000 2.697 72 D HA -0.164 4.476 4.640 0.000 0.000 0.235 72 D C 0.232 176.516 176.300 -0.027 0.000 1.167 72 D CA 2.121 56.111 54.000 -0.017 0.000 0.656 72 D CB -1.201 39.592 40.800 -0.012 0.000 1.025 72 D HN 0.950 nan 8.370 nan 0.000 0.419 73 D N -0.886 119.494 120.400 -0.034 0.000 2.708 73 D HA -0.212 4.428 4.640 0.000 0.000 0.236 73 D C -1.225 175.041 176.300 -0.057 0.000 1.146 73 D CA 1.518 55.489 54.000 -0.047 0.000 0.662 73 D CB -0.964 39.813 40.800 -0.039 0.000 1.059 73 D HN 0.327 nan 8.370 nan 0.000 0.428 74 S N -0.479 115.184 115.700 -0.061 0.000 2.541 74 S HA 0.604 5.074 4.470 0.000 0.000 0.280 74 S C -0.942 173.604 174.600 -0.091 0.000 1.112 74 S CA -0.929 57.228 58.200 -0.072 0.000 0.925 74 S CB 2.091 65.261 63.200 -0.051 0.000 1.067 74 S HN 0.284 nan 8.310 nan 0.000 0.479 75 L N 3.799 124.947 121.223 -0.124 0.000 2.262 75 L HA 0.552 4.892 4.340 0.000 0.000 0.288 75 L C -1.307 175.477 176.870 -0.144 0.000 1.035 75 L CA -0.305 54.447 54.840 -0.148 0.000 0.820 75 L CB 0.060 41.982 42.059 -0.228 0.000 1.204 75 L HN 0.600 nan 8.230 nan 0.000 0.424 76 L N 6.332 127.516 121.223 -0.066 0.000 2.264 76 L HA 0.443 4.783 4.340 0.000 0.000 0.289 76 L C -0.476 176.422 176.870 0.047 0.000 1.044 76 L CA -0.692 54.132 54.840 -0.027 0.000 0.807 76 L CB 1.232 43.309 42.059 0.029 0.000 1.192 76 L HN 0.427 nan 8.230 nan 0.000 0.425 77 I N 2.840 123.364 120.570 -0.076 0.000 2.304 77 I HA 0.205 4.375 4.170 0.000 0.000 0.291 77 I C 1.082 177.306 176.117 0.178 0.000 1.018 77 I CA 0.064 61.349 61.300 -0.025 0.000 1.260 77 I CB 1.191 38.909 38.000 -0.470 0.000 1.390 77 I HN 0.709 nan 8.210 nan 0.000 0.475 78 A N 5.242 128.228 122.820 0.276 0.000 2.044 78 A HA 0.661 4.981 4.320 0.000 0.000 0.213 78 A C 0.932 178.626 177.584 0.184 0.000 1.169 78 A CA 0.827 52.986 52.037 0.203 0.000 0.724 78 A CB 0.243 19.254 19.000 0.019 0.000 0.840 78 A HN 0.835 nan 8.150 nan 0.000 0.463 79 A N -2.494 120.459 122.820 0.223 0.000 2.583 79 A HA 0.461 4.781 4.320 0.000 0.000 0.292 79 A C -0.334 177.421 177.584 0.286 0.000 1.045 79 A CA 0.165 52.352 52.037 0.250 0.000 0.672 79 A CB -0.110 19.010 19.000 0.200 0.000 1.283 79 A HN 1.295 nan 8.150 nan 0.000 0.419 80 C N -0.196 119.302 119.300 0.330 0.000 3.304 80 C HA 0.824 5.284 4.460 0.000 0.000 0.264 80 C C -0.127 175.124 174.990 0.434 0.000 2.233 80 C CA -0.306 58.934 59.018 0.370 0.000 1.661 80 C CB -1.285 26.730 27.740 0.460 0.000 3.383 80 C HN 0.966 nan 8.230 nan 0.000 0.427 81 R N 0.021 120.700 120.500 0.298 0.000 2.680 81 R HA 0.601 4.941 4.340 0.000 0.000 0.269 81 R C -1.240 175.173 176.300 0.188 0.000 1.026 81 R CA -0.177 56.013 56.100 0.149 0.000 0.889 81 R CB 1.381 31.432 30.300 -0.415 0.000 1.241 81 R HN 0.533 nan 8.270 nan 0.000 0.463 82 Y N -1.196 119.510 120.300 0.677 0.000 2.498 82 Y HA -0.385 4.165 4.550 0.000 0.000 0.167 82 Y C -0.240 175.815 175.900 0.259 0.000 1.693 82 Y CA 0.693 58.989 58.100 0.328 0.000 1.425 82 Y CB -0.954 37.615 38.460 0.182 0.000 2.070 82 Y HN 0.800 nan 8.280 nan 0.000 0.253 83 H N 0.000 119.228 119.070 0.263 0.000 2.539 83 H HA 0.000 4.556 4.556 0.000 0.000 0.296 83 H CA 0.000 56.137 56.048 0.149 0.000 1.023 83 H CB 0.000 29.810 29.762 0.080 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496