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 1n34_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 V N 1.961 121.775 119.914 -0.166 0.000 2.953 2 V HA 0.267 4.387 4.120 0.000 0.000 0.304 2 V C 0.033 175.986 176.094 -0.235 0.000 1.138 2 V CA 0.370 62.510 62.300 -0.266 0.000 1.266 2 V CB 0.154 31.733 31.823 -0.407 0.000 0.923 2 V HN 0.959 nan 8.190 nan 0.000 0.505 3 K N 2.950 123.200 120.400 -0.250 0.000 2.234 3 K HA 0.758 5.078 4.320 0.000 0.000 0.263 3 K C -1.219 175.283 176.600 -0.162 0.000 1.006 3 K CA -1.046 55.140 56.287 -0.168 0.000 0.854 3 K CB 2.359 34.798 32.500 -0.100 0.000 1.497 3 K HN 0.595 nan 8.250 nan 0.000 0.417 4 I N 2.790 123.317 120.570 -0.072 0.000 2.628 4 I HA 0.164 4.334 4.170 0.000 0.000 0.271 4 I C -0.183 175.938 176.117 0.007 0.000 1.237 4 I CA -0.429 60.864 61.300 -0.013 0.000 1.036 4 I CB 1.109 39.129 38.000 0.033 0.000 1.285 4 I HN 0.603 nan 8.210 nan 0.000 0.500 5 R N 4.140 124.638 120.500 -0.003 0.000 3.287 5 R HA 0.879 5.219 4.340 0.000 0.000 0.221 5 R C -1.274 175.033 176.300 0.011 0.000 1.684 5 R CA -0.758 55.340 56.100 -0.002 0.000 0.976 5 R CB 0.866 31.152 30.300 -0.023 0.000 2.102 5 R HN 0.129 nan 8.270 nan 0.000 0.541 6 L N -0.483 120.748 121.223 0.014 0.000 2.333 6 L HA 0.748 5.088 4.340 0.000 0.000 0.263 6 L C -1.004 175.829 176.870 -0.061 0.000 1.014 6 L CA -0.692 54.188 54.840 0.067 0.000 0.820 6 L CB 2.100 44.309 42.059 0.250 0.000 1.352 6 L HN 0.909 nan 8.230 nan 0.000 0.421 7 A N 1.102 123.820 122.820 -0.170 0.000 2.398 7 A HA 0.694 5.014 4.320 0.000 0.000 0.301 7 A C -0.790 176.362 177.584 -0.720 0.000 1.041 7 A CA -0.733 51.017 52.037 -0.478 0.000 0.711 7 A CB 1.353 19.978 19.000 -0.625 0.000 1.240 7 A HN 0.508 nan 8.150 nan 0.000 0.420 8 R N 1.401 121.436 120.500 -0.776 0.000 2.449 8 R HA 0.254 4.594 4.340 0.000 0.000 0.296 8 R C -1.000 174.952 176.300 -0.580 0.000 1.047 8 R CA 0.429 56.105 56.100 -0.707 0.000 1.018 8 R CB -0.146 29.847 30.300 -0.512 0.000 0.962 8 R HN 0.697 nan 8.270 nan 0.000 0.428 9 F N 0.391 120.285 119.950 -0.094 0.000 2.960 9 F HA 0.209 4.736 4.527 0.000 0.000 0.345 9 F C 1.395 177.228 175.800 0.056 0.000 1.147 9 F CA -0.257 57.742 58.000 -0.002 0.000 1.099 9 F CB 0.178 39.195 39.000 0.028 0.000 1.219 9 F HN 0.626 nan 8.300 nan 0.000 0.525 10 G N 0.549 109.482 108.800 0.222 0.000 2.561 10 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 10 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 10 G C 0.257 175.226 174.900 0.115 0.000 1.510 10 G CA 1.226 46.443 45.100 0.195 0.000 0.941 10 G HN 0.399 nan 8.290 nan 0.000 0.478 11 S N -2.560 113.172 115.700 0.054 0.000 2.615 11 S HA 0.165 4.635 4.470 0.000 0.000 0.272 11 S C -0.836 173.744 174.600 -0.032 0.000 1.112 11 S CA -0.526 57.683 58.200 0.015 0.000 0.985 11 S CB 0.617 63.835 63.200 0.029 0.000 1.205 11 S HN 0.511 nan 8.310 nan 0.000 0.469 12 K N 1.300 121.648 120.400 -0.086 0.000 2.405 12 K HA 0.076 4.396 4.320 0.000 0.000 0.273 12 K C 0.612 177.095 176.600 -0.196 0.000 1.116 12 K CA 1.106 57.244 56.287 -0.247 0.000 1.155 12 K CB -0.414 31.923 32.500 -0.270 0.000 0.858 12 K HN 0.704 nan 8.250 nan 0.000 0.477 13 H N -0.203 118.872 119.070 0.009 0.000 5.111 13 H HA -0.332 4.224 4.556 0.000 0.000 0.064 13 H C 0.184 175.517 175.328 0.007 0.000 0.552 13 H CA 1.859 57.912 56.048 0.008 0.000 1.021 13 H CB -1.279 28.486 29.762 0.005 0.000 0.485 13 H HN 0.737 nan 8.280 nan 0.000 0.760 14 N N 5.510 124.278 118.700 0.113 0.000 2.416 14 N HA 0.134 4.874 4.740 0.000 0.000 0.265 14 N C -1.952 173.568 175.510 0.018 0.000 1.195 14 N CA -0.897 52.175 53.050 0.037 0.000 0.943 14 N CB 1.187 39.691 38.487 0.029 0.000 1.115 14 N HN 0.238 nan 8.380 nan 0.000 0.481 15 P HA 0.370 nan 4.420 nan 0.000 0.347 15 P C -1.224 176.113 177.300 0.061 0.000 1.277 15 P CA -0.308 62.845 63.100 0.088 0.000 0.796 15 P CB 1.467 33.326 31.700 0.264 0.000 1.787 16 H N -3.207 116.073 119.070 0.351 0.000 6.148 16 H HA 0.120 4.677 4.556 0.000 0.000 0.875 16 H C -1.242 174.363 175.328 0.462 0.000 1.984 16 H CA -0.512 55.761 56.048 0.375 0.000 1.423 16 H CB -0.924 28.978 29.762 0.234 0.000 4.589 16 H HN 0.183 nan 8.280 nan 0.000 0.669 17 Y N 1.549 122.065 120.300 0.360 0.000 2.376 17 Y HA 0.480 5.030 4.550 0.000 0.000 0.325 17 Y C 0.678 176.747 175.900 0.281 0.000 1.199 17 Y CA -0.771 57.474 58.100 0.241 0.000 1.206 17 Y CB 0.988 39.566 38.460 0.196 0.000 1.229 17 Y HN 0.423 nan 8.280 nan 0.000 0.480 18 R N 1.619 122.314 120.500 0.325 0.000 2.514 18 R HA 0.531 4.871 4.340 0.000 0.000 0.301 18 R C -1.319 175.074 176.300 0.156 0.000 0.962 18 R CA -0.896 55.375 56.100 0.286 0.000 0.882 18 R CB 0.671 31.157 30.300 0.310 0.000 1.143 18 R HN 0.552 nan 8.270 nan 0.000 0.452 19 I N 6.325 127.007 120.570 0.187 0.000 2.270 19 I HA 0.012 4.182 4.170 0.000 0.000 0.300 19 I C 0.684 176.851 176.117 0.082 0.000 1.186 19 I CA 0.081 61.459 61.300 0.130 0.000 1.431 19 I CB 0.052 38.144 38.000 0.153 0.000 1.485 19 I HN 0.364 nan 8.210 nan 0.000 0.650 20 V N 4.662 124.552 119.914 -0.040 0.000 3.751 20 V HA 0.476 4.596 4.120 0.000 0.000 0.279 20 V C 0.415 176.558 176.094 0.081 0.000 1.010 20 V CA -0.210 62.029 62.300 -0.101 0.000 1.015 20 V CB 1.170 32.803 31.823 -0.317 0.000 1.240 20 V HN 0.209 nan 8.190 nan 0.000 0.438 21 V N 0.367 120.367 119.914 0.143 0.000 3.829 21 V HA 0.251 4.371 4.120 0.000 0.000 0.409 21 V C 0.055 176.177 176.094 0.047 0.000 1.319 21 V CA 0.557 62.905 62.300 0.080 0.000 1.906 21 V CB 0.166 32.094 31.823 0.174 0.000 0.812 21 V HN 1.343 nan 8.190 nan 0.000 0.520 22 T N -1.118 113.457 114.554 0.036 0.000 2.814 22 T HA 0.153 4.503 4.350 0.000 0.000 0.284 22 T C 0.939 175.609 174.700 -0.050 0.000 0.998 22 T CA 0.214 62.335 62.100 0.034 0.000 0.935 22 T CB 1.410 70.314 68.868 0.060 0.000 1.167 22 T HN 0.568 nan 8.240 nan 0.000 0.545 23 D N -0.322 120.055 120.400 -0.038 0.000 2.336 23 D HA 0.103 4.743 4.640 0.000 0.000 0.229 23 D C 1.411 177.678 176.300 -0.055 0.000 1.061 23 D CA 0.882 54.844 54.000 -0.063 0.000 0.875 23 D CB -0.332 40.443 40.800 -0.042 0.000 0.904 23 D HN 0.776 nan 8.370 nan 0.000 0.525 24 A N 0.799 123.592 122.820 -0.045 0.000 3.275 24 A HA -0.351 3.970 4.320 0.000 0.000 0.241 24 A C 1.762 179.327 177.584 -0.031 0.000 0.607 24 A CA 1.585 53.597 52.037 -0.041 0.000 1.181 24 A CB -1.713 17.257 19.000 -0.050 0.000 1.304 24 A HN 0.461 nan 8.150 nan 0.000 0.682 25 R N -0.053 120.430 120.500 -0.028 0.000 2.357 25 R HA 0.050 4.390 4.340 0.000 0.000 0.202 25 R C 1.278 177.571 176.300 -0.012 0.000 1.047 25 R CA 0.947 57.035 56.100 -0.020 0.000 1.034 25 R CB -0.111 30.177 30.300 -0.020 0.000 0.875 25 R HN 0.702 nan 8.270 nan 0.000 0.473 26 R N 1.114 121.609 120.500 -0.008 0.000 2.608 26 R HA 0.178 4.518 4.340 0.000 0.000 0.255 26 R C -0.356 175.942 176.300 -0.003 0.000 1.086 26 R CA -0.629 55.473 56.100 0.004 0.000 1.125 26 R CB 0.821 31.135 30.300 0.024 0.000 1.193 26 R HN -0.218 nan 8.270 nan 0.000 0.553 27 K N 0.636 121.038 120.400 0.003 0.000 2.336 27 K HA -0.040 4.280 4.320 0.000 0.000 0.262 27 K C 1.157 177.739 176.600 -0.029 0.000 0.992 27 K CA 0.224 56.504 56.287 -0.012 0.000 0.927 27 K CB 0.409 32.908 32.500 -0.001 0.000 0.956 27 K HN 0.525 nan 8.250 nan 0.000 0.495 28 R N 0.144 120.606 120.500 -0.064 0.000 2.148 28 R HA -0.037 4.303 4.340 0.000 0.000 0.223 28 R C -0.116 176.083 176.300 -0.169 0.000 1.088 28 R CA 1.484 57.518 56.100 -0.110 0.000 0.985 28 R CB 0.056 30.277 30.300 -0.132 0.000 0.880 28 R HN 0.431 nan 8.270 nan 0.000 0.451 29 D N 0.468 120.784 120.400 -0.140 0.000 2.559 29 D HA 0.241 4.881 4.640 0.000 0.000 0.234 29 D C -0.099 176.226 176.300 0.041 0.000 1.226 29 D CA 0.181 54.083 54.000 -0.165 0.000 0.830 29 D CB 0.912 41.605 40.800 -0.178 0.000 1.028 29 D HN 0.425 nan 8.370 nan 0.000 0.492 30 G N -0.034 108.808 108.800 0.069 0.000 2.552 30 G HA2 0.231 4.191 3.960 0.000 0.000 0.324 30 G HA3 0.231 4.191 3.960 0.000 0.000 0.324 30 G C -0.173 174.872 174.900 0.243 0.000 1.217 30 G CA -0.810 44.370 45.100 0.134 0.000 0.989 30 G HN -0.026 nan 8.290 nan 0.000 0.490 31 K N 0.428 120.943 120.400 0.192 0.000 2.364 31 K HA -0.080 4.240 4.320 0.000 0.000 0.265 31 K C -0.793 175.941 176.600 0.223 0.000 1.189 31 K CA 0.314 56.701 56.287 0.166 0.000 1.224 31 K CB -0.378 32.158 32.500 0.061 0.000 0.813 31 K HN 0.452 nan 8.250 nan 0.000 0.490 32 Y N 3.291 123.642 120.300 0.086 0.000 2.330 32 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 32 Y C 1.080 177.049 175.900 0.114 0.000 1.036 32 Y CA -1.580 56.574 58.100 0.090 0.000 1.125 32 Y CB 0.328 38.855 38.460 0.112 0.000 1.194 32 Y HN 0.474 nan 8.280 nan 0.000 0.469 33 I N -0.907 119.794 120.570 0.218 0.000 2.953 33 I HA -0.004 4.166 4.170 0.000 0.000 0.271 33 I C 0.034 176.321 176.117 0.283 0.000 1.286 33 I CA 1.380 62.801 61.300 0.201 0.000 1.449 33 I CB -0.136 37.995 38.000 0.220 0.000 1.086 33 I HN 0.829 nan 8.210 nan 0.000 0.483 34 E N 1.430 121.849 120.200 0.364 0.000 2.720 34 E HA 0.154 4.504 4.350 0.000 0.000 0.298 34 E C -1.461 175.474 176.600 0.559 0.000 1.150 34 E CA -0.725 55.903 56.400 0.380 0.000 0.921 34 E CB 0.992 30.924 29.700 0.386 0.000 1.164 34 E HN 0.282 nan 8.360 nan 0.000 0.447 35 K N 4.665 125.360 120.400 0.492 0.000 2.138 35 K HA 0.611 4.931 4.320 0.000 0.000 0.263 35 K C -0.324 176.453 176.600 0.295 0.000 0.965 35 K CA -0.564 56.004 56.287 0.468 0.000 0.868 35 K CB 0.719 33.540 32.500 0.535 0.000 1.083 35 K HN 0.479 nan 8.250 nan 0.000 0.443 36 I N 0.539 121.261 120.570 0.253 0.000 2.769 36 I HA 0.475 4.645 4.170 0.000 0.000 0.272 36 I C -0.377 175.851 176.117 0.185 0.000 1.408 36 I CA -0.577 60.842 61.300 0.197 0.000 0.925 36 I CB 1.144 39.252 38.000 0.180 0.000 1.407 36 I HN 0.841 nan 8.210 nan 0.000 0.550 37 G N 3.017 111.957 108.800 0.234 0.000 2.619 37 G HA2 0.014 3.975 3.960 0.000 0.000 0.686 37 G HA3 0.014 3.975 3.960 0.000 0.000 0.686 37 G C -1.324 173.787 174.900 0.353 0.000 1.256 37 G CA -0.410 44.825 45.100 0.226 0.000 0.826 37 G HN 1.139 nan 8.290 nan 0.000 0.619 38 Y N -1.914 118.489 120.300 0.171 0.000 2.588 38 Y HA 0.839 5.389 4.550 0.000 0.000 0.343 38 Y C -0.556 175.497 175.900 0.255 0.000 1.065 38 Y CA -1.826 56.401 58.100 0.212 0.000 1.038 38 Y CB 1.645 40.207 38.460 0.169 0.000 1.297 38 Y HN 1.303 nan 8.280 nan 0.000 0.467 39 Y N 1.100 121.552 120.300 0.254 0.000 2.499 39 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 39 Y C -1.753 174.258 175.900 0.184 0.000 0.987 39 Y CA -1.133 57.030 58.100 0.103 0.000 1.044 39 Y CB 2.195 40.614 38.460 -0.068 0.000 1.245 39 Y HN 0.802 nan 8.280 nan 0.000 0.461 40 D N 6.802 126.572 120.400 -1.051 0.000 2.462 40 D HA 0.400 5.040 4.640 0.000 0.000 0.245 40 D C -2.334 173.216 176.300 -1.250 0.000 1.122 40 D CA -2.613 50.992 54.000 -0.659 0.000 0.864 40 D CB 2.240 43.002 40.800 -0.062 0.000 1.098 40 D HN 0.313 nan 8.370 nan 0.000 0.541 41 P HA -0.132 nan 4.420 nan 0.000 0.208 41 P C 0.708 177.846 177.300 -0.271 0.000 1.189 41 P CA 1.303 64.304 63.100 -0.165 0.000 0.931 41 P CB 0.178 31.935 31.700 0.094 0.000 0.783 42 R N 0.036 120.420 120.500 -0.194 0.000 2.366 42 R HA -0.024 4.316 4.340 0.000 0.000 0.201 42 R C 0.062 176.270 176.300 -0.155 0.000 1.057 42 R CA 0.212 56.228 56.100 -0.141 0.000 1.086 42 R CB -0.895 29.355 30.300 -0.084 0.000 0.914 42 R HN 0.237 nan 8.270 nan 0.000 0.476 43 K N 0.564 120.766 120.400 -0.330 0.000 3.985 43 K HA -0.193 4.127 4.320 0.000 0.000 0.274 43 K C 0.283 176.977 176.600 0.156 0.000 0.799 43 K CA 1.451 57.584 56.287 -0.257 0.000 0.661 43 K CB -2.296 29.854 32.500 -0.585 0.000 1.778 43 K HN 0.313 nan 8.250 nan 0.000 0.429 44 T N -2.341 112.298 114.554 0.141 0.000 3.273 44 T HA 0.210 4.560 4.350 0.000 0.000 0.254 44 T C 0.380 175.181 174.700 0.168 0.000 1.002 44 T CA 0.049 62.229 62.100 0.133 0.000 0.913 44 T CB -0.212 68.704 68.868 0.081 0.000 1.056 44 T HN 0.721 nan 8.240 nan 0.000 0.576 45 T N -2.226 112.470 114.554 0.237 0.000 2.762 45 T HA 0.548 4.898 4.350 0.000 0.000 0.301 45 T C -2.456 172.299 174.700 0.091 0.000 1.299 45 T CA -1.122 61.074 62.100 0.160 0.000 1.005 45 T CB 1.435 70.407 68.868 0.173 0.000 1.377 45 T HN -0.168 nan 8.240 nan 0.000 0.504 46 P HA 0.237 nan 4.420 nan 0.000 0.236 46 P C -0.418 176.759 177.300 -0.205 0.000 1.177 46 P CA 0.725 63.768 63.100 -0.094 0.000 0.773 46 P CB 0.087 31.755 31.700 -0.053 0.000 0.878 47 D N 0.364 120.698 120.400 -0.111 0.000 2.402 47 D HA 0.122 4.762 4.640 0.000 0.000 0.252 47 D C -0.337 176.014 176.300 0.086 0.000 1.294 47 D CA -0.685 53.248 54.000 -0.111 0.000 0.948 47 D CB 0.455 41.256 40.800 0.001 0.000 1.202 47 D HN 0.207 nan 8.370 nan 0.000 0.561 48 W N 4.038 125.338 121.300 0.000 0.000 2.407 48 W HA 0.502 5.162 4.660 0.000 0.000 0.370 48 W C -1.098 175.312 176.519 -0.181 0.000 0.928 48 W CA -0.841 56.487 57.345 -0.028 0.000 2.005 48 W CB 0.604 30.015 29.460 -0.081 0.000 1.171 48 W HN 0.160 nan 8.180 nan 0.000 0.572 49 L N 2.493 123.775 121.223 0.099 0.000 2.740 49 L HA 0.291 4.631 4.340 0.000 0.000 0.250 49 L C -0.418 176.291 176.870 -0.268 0.000 0.997 49 L CA -0.084 54.740 54.840 -0.028 0.000 0.968 49 L CB 0.987 43.293 42.059 0.413 0.000 1.248 49 L HN 0.026 nan 8.230 nan 0.000 0.476 50 K N 1.928 121.940 120.400 -0.646 0.000 2.267 50 K HA 0.835 5.155 4.320 0.000 0.000 0.236 50 K C -0.556 175.926 176.600 -0.197 0.000 1.030 50 K CA -0.527 55.542 56.287 -0.363 0.000 0.930 50 K CB 1.948 34.269 32.500 -0.298 0.000 1.182 50 K HN 0.266 nan 8.250 nan 0.000 0.474 51 V N -0.640 119.238 119.914 -0.060 0.000 3.930 51 V HA 0.024 4.144 4.120 0.000 0.000 0.172 51 V C -1.037 175.076 176.094 0.032 0.000 1.399 51 V CA 0.586 62.886 62.300 -0.001 0.000 1.191 51 V CB 0.317 32.135 31.823 -0.007 0.000 1.204 51 V HN 1.063 nan 8.190 nan 0.000 0.584 52 D N 0.638 121.046 120.400 0.014 0.000 2.845 52 D HA -0.126 4.514 4.640 0.000 0.000 0.247 52 D C 0.844 177.145 176.300 0.002 0.000 1.062 52 D CA 0.817 54.826 54.000 0.015 0.000 0.774 52 D CB -0.983 39.839 40.800 0.036 0.000 1.064 52 D HN 0.608 nan 8.370 nan 0.000 0.433 53 V N -0.991 118.913 119.914 -0.017 0.000 2.317 53 V HA -0.277 3.843 4.120 0.000 0.000 0.251 53 V C 2.268 178.344 176.094 -0.030 0.000 1.065 53 V CA 2.251 64.528 62.300 -0.038 0.000 1.049 53 V CB -0.417 31.375 31.823 -0.053 0.000 0.651 53 V HN 0.419 nan 8.190 nan 0.000 0.450 54 E N 0.715 120.901 120.200 -0.023 0.000 2.108 54 E HA -0.281 4.069 4.350 0.000 0.000 0.203 54 E C 2.390 178.981 176.600 -0.014 0.000 1.022 54 E CA 2.018 58.404 56.400 -0.023 0.000 0.823 54 E CB -0.292 29.390 29.700 -0.030 0.000 0.744 54 E HN 0.605 nan 8.360 nan 0.000 0.456 55 R N -0.038 120.454 120.500 -0.013 0.000 2.096 55 R HA -0.110 4.230 4.340 0.000 0.000 0.229 55 R C 2.429 178.753 176.300 0.040 0.000 1.134 55 R CA 1.269 57.365 56.100 -0.008 0.000 0.917 55 R CB -1.277 29.014 30.300 -0.016 0.000 0.832 55 R HN 0.256 nan 8.270 nan 0.000 0.430 56 A N 2.116 124.961 122.820 0.042 0.000 1.923 56 A HA -0.293 4.027 4.320 0.000 0.000 0.222 56 A C 2.160 179.784 177.584 0.067 0.000 1.258 56 A CA 2.280 54.355 52.037 0.064 0.000 0.670 56 A CB -0.672 18.316 19.000 -0.021 0.000 0.834 56 A HN 0.302 nan 8.150 nan 0.000 0.470 57 R N -1.900 118.614 120.500 0.023 0.000 2.153 57 R HA -0.244 4.096 4.340 0.000 0.000 0.252 57 R C 2.040 178.423 176.300 0.137 0.000 1.158 57 R CA 2.028 58.154 56.100 0.042 0.000 0.975 57 R CB -1.110 29.204 30.300 0.023 0.000 0.871 57 R HN 0.867 nan 8.270 nan 0.000 0.450 58 Y N -0.439 119.855 120.300 -0.010 0.000 2.090 58 Y HA -0.266 4.284 4.550 0.000 0.000 0.274 58 Y C 2.508 178.514 175.900 0.177 0.000 1.110 58 Y CA 1.357 59.451 58.100 -0.009 0.000 1.092 58 Y CB -0.584 37.758 38.460 -0.198 0.000 0.992 58 Y HN 0.030 nan 8.280 nan 0.000 0.479 59 W N 0.819 121.970 121.300 -0.249 0.000 2.304 59 W HA -0.314 4.346 4.660 0.000 0.000 0.315 59 W C 2.317 178.714 176.519 -0.203 0.000 1.233 59 W CA 0.780 57.909 57.345 -0.360 0.000 1.261 59 W CB -0.428 28.938 29.460 -0.156 0.000 1.150 59 W HN 0.226 nan 8.180 nan 0.000 0.494 60 L N 0.391 121.717 121.223 0.171 0.000 2.349 60 L HA -0.197 4.143 4.340 0.000 0.000 0.220 60 L C 2.433 179.351 176.870 0.079 0.000 1.130 60 L CA 1.313 56.211 54.840 0.097 0.000 0.791 60 L CB -0.665 41.442 42.059 0.080 0.000 0.918 60 L HN -0.022 nan 8.230 nan 0.000 0.444 61 S N -0.556 115.198 115.700 0.091 0.000 2.631 61 S HA 0.048 4.518 4.470 0.000 0.000 0.217 61 S C 0.643 175.284 174.600 0.068 0.000 0.958 61 S CA 0.041 58.301 58.200 0.099 0.000 0.920 61 S CB -0.060 63.245 63.200 0.176 0.000 0.776 61 S HN 0.187 nan 8.310 nan 0.000 0.517 62 V N -1.420 118.508 119.914 0.022 0.000 3.829 62 V HA 0.665 4.785 4.120 0.000 0.000 0.578 62 V C 0.944 176.996 176.094 -0.069 0.000 1.802 62 V CA -0.552 61.745 62.300 -0.004 0.000 2.505 62 V CB -0.610 31.213 31.823 0.000 0.000 1.157 62 V HN 0.529 nan 8.190 nan 0.000 0.649 63 G N 1.296 110.066 108.800 -0.050 0.000 3.076 63 G HA2 0.131 4.091 3.960 0.000 0.000 0.256 63 G HA3 0.131 4.091 3.960 0.000 0.000 0.256 63 G C 0.906 175.746 174.900 -0.101 0.000 1.589 63 G CA 0.716 45.769 45.100 -0.079 0.000 1.044 63 G HN 2.037 nan 8.290 nan 0.000 0.563 64 A N -0.729 121.971 122.820 -0.199 0.000 2.714 64 A HA -0.146 4.174 4.320 0.000 0.000 0.305 64 A C 0.981 178.507 177.584 -0.097 0.000 1.520 64 A CA 2.724 54.628 52.037 -0.223 0.000 0.879 64 A CB -1.506 17.315 19.000 -0.297 0.000 0.976 64 A HN 2.186 nan 8.150 nan 0.000 0.487 65 Q N -0.018 119.742 119.800 -0.067 0.000 2.858 65 Q HA 0.056 4.396 4.340 0.000 0.000 0.326 65 Q C -1.688 174.301 176.000 -0.018 0.000 1.176 65 Q CA -0.258 55.529 55.803 -0.026 0.000 1.124 65 Q CB -0.026 28.693 28.738 -0.030 0.000 1.044 65 Q HN 0.679 nan 8.270 nan 0.000 0.423 66 P HA -0.048 nan 4.420 nan 0.000 0.268 66 P C -0.356 176.954 177.300 0.016 0.000 1.205 66 P CA -0.101 63.016 63.100 0.028 0.000 0.771 66 P CB 0.690 32.440 31.700 0.083 0.000 0.858 67 T N 2.450 117.006 114.554 0.004 0.000 2.788 67 T HA -0.047 4.303 4.350 0.000 0.000 0.333 67 T C 1.108 175.804 174.700 -0.006 0.000 1.090 67 T CA 0.511 62.605 62.100 -0.010 0.000 1.094 67 T CB -0.088 68.770 68.868 -0.018 0.000 0.999 67 T HN 0.406 nan 8.240 nan 0.000 0.549 68 D N 0.681 121.067 120.400 -0.023 0.000 2.097 68 D HA -0.046 4.594 4.640 0.000 0.000 0.197 68 D C 2.246 178.523 176.300 -0.039 0.000 0.984 68 D CA 1.266 55.248 54.000 -0.030 0.000 0.826 68 D CB -0.362 40.413 40.800 -0.041 0.000 0.973 68 D HN 0.478 nan 8.370 nan 0.000 0.460 69 T N 0.250 114.765 114.554 -0.065 0.000 2.833 69 T HA -0.111 4.239 4.350 0.000 0.000 0.269 69 T C 1.949 176.597 174.700 -0.087 0.000 1.054 69 T CA 1.151 63.183 62.100 -0.113 0.000 1.135 69 T CB -0.343 68.413 68.868 -0.187 0.000 0.869 69 T HN 0.192 nan 8.240 nan 0.000 0.466 70 A N 2.089 124.886 122.820 -0.038 0.000 1.841 70 A HA -0.163 4.157 4.320 0.000 0.000 0.216 70 A C 2.268 179.898 177.584 0.077 0.000 1.199 70 A CA 1.989 54.034 52.037 0.014 0.000 0.621 70 A CB -0.767 18.253 19.000 0.034 0.000 0.835 70 A HN 0.433 nan 8.150 nan 0.000 0.445 71 R N -0.277 120.288 120.500 0.109 0.000 2.133 71 R HA -0.230 4.110 4.340 0.000 0.000 0.247 71 R C 2.442 178.857 176.300 0.192 0.000 1.151 71 R CA 1.935 58.168 56.100 0.222 0.000 0.971 71 R CB -0.336 30.030 30.300 0.111 0.000 0.866 71 R HN 0.641 nan 8.270 nan 0.000 0.447 72 R N 0.692 121.232 120.500 0.067 0.000 2.092 72 R HA -0.152 4.188 4.340 0.000 0.000 0.226 72 R C 2.371 178.730 176.300 0.098 0.000 1.140 72 R CA 1.996 58.122 56.100 0.043 0.000 0.910 72 R CB -0.674 29.611 30.300 -0.026 0.000 0.822 72 R HN 0.288 nan 8.270 nan 0.000 0.433 73 L N 1.209 122.468 121.223 0.061 0.000 2.021 73 L HA -0.262 4.078 4.340 0.000 0.000 0.215 73 L C 2.798 179.757 176.870 0.149 0.000 1.074 73 L CA 1.150 56.059 54.840 0.114 0.000 0.760 73 L CB -0.733 41.379 42.059 0.089 0.000 0.889 73 L HN 0.417 nan 8.230 nan 0.000 0.433 74 L N 0.280 121.597 121.223 0.156 0.000 2.013 74 L HA -0.273 4.067 4.340 0.000 0.000 0.212 74 L C 2.816 179.839 176.870 0.256 0.000 1.073 74 L CA 1.939 56.875 54.840 0.161 0.000 0.753 74 L CB -0.632 41.545 42.059 0.198 0.000 0.890 74 L HN 0.371 nan 8.230 nan 0.000 0.432 75 R N -0.512 120.276 120.500 0.480 0.000 2.081 75 R HA -0.193 4.147 4.340 0.000 0.000 0.235 75 R C 2.247 178.712 176.300 0.275 0.000 1.131 75 R CA 1.481 57.908 56.100 0.544 0.000 0.960 75 R CB -0.098 30.352 30.300 0.251 0.000 0.856 75 R HN 0.508 nan 8.270 nan 0.000 0.436 76 Q N -0.242 119.673 119.800 0.192 0.000 2.112 76 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 76 Q C 1.627 177.699 176.000 0.121 0.000 0.987 76 Q CA 1.677 57.572 55.803 0.153 0.000 0.858 76 Q CB -0.173 28.676 28.738 0.184 0.000 0.905 76 Q HN 0.406 nan 8.270 nan 0.000 0.420 77 A N 0.689 123.572 122.820 0.106 0.000 2.236 77 A HA 0.203 4.523 4.320 0.000 0.000 0.214 77 A C 1.250 178.852 177.584 0.031 0.000 1.287 77 A CA 0.558 52.623 52.037 0.047 0.000 0.909 77 A CB -1.133 17.879 19.000 0.020 0.000 0.839 77 A HN 0.472 nan 8.150 nan 0.000 0.486 78 G N -0.906 107.945 108.800 0.086 0.000 2.467 78 G HA2 -0.278 3.682 3.960 0.000 0.000 0.302 78 G HA3 -0.278 3.682 3.960 0.000 0.000 0.302 78 G C 0.788 175.693 174.900 0.008 0.000 0.930 78 G CA 0.539 45.698 45.100 0.098 0.000 1.008 78 G HN 0.723 nan 8.290 nan 0.000 0.512 79 V N -1.457 118.375 119.914 -0.136 0.000 3.026 79 V HA -0.105 4.015 4.120 0.000 0.000 0.265 79 V C 2.165 177.933 176.094 -0.544 0.000 1.121 79 V CA 2.120 64.166 62.300 -0.423 0.000 1.142 79 V CB -0.625 30.766 31.823 -0.720 0.000 0.730 79 V HN 0.548 nan 8.190 nan 0.000 0.503 80 F N -1.113 118.855 119.950 0.029 0.000 2.678 80 F HA 0.323 4.850 4.527 0.000 0.000 0.291 80 F C 1.521 177.334 175.800 0.022 0.000 1.123 80 F CA -0.640 57.375 58.000 0.026 0.000 1.395 80 F CB -0.177 38.837 39.000 0.023 0.000 1.121 80 F HN -0.107 nan 8.300 nan 0.000 0.592 81 R N 1.624 122.227 120.500 0.172 0.000 2.840 81 R HA -0.112 4.228 4.340 0.000 0.000 0.272 81 R C 0.863 177.209 176.300 0.077 0.000 0.975 81 R CA 1.661 57.824 56.100 0.104 0.000 1.132 81 R CB 0.099 30.439 30.300 0.067 0.000 1.024 81 R HN 0.473 nan 8.270 nan 0.000 0.455 82 Q N -1.194 118.641 119.800 0.058 0.000 1.560 82 Q HA 0.018 4.358 4.340 0.000 0.000 0.150 82 Q C -0.764 175.256 176.000 0.033 0.000 0.740 82 Q CA -0.257 55.573 55.803 0.045 0.000 0.722 82 Q CB -0.124 28.647 28.738 0.055 0.000 1.186 82 Q HN 0.738 nan 8.270 nan 0.000 0.354 83 E N 0.000 120.218 120.200 0.031 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.414 56.400 0.023 0.000 0.976 83 E CB 0.000 29.713 29.700 0.022 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440