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 1bmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE IQRPPKIQVY SRHPPEDGKP NYLNcYVYGF HPPQIEIDLL KNGEKIKSEQ DATA SEQUENCE SDLSFSKDWS FYLLSHAEFT PNSKDQYScR VKHVTLEQPR IVKWDRDL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.214 176.117 0.161 0.000 1.063 1 I CA 0.000 61.346 61.300 0.076 0.000 1.566 1 I CB 0.000 38.065 38.000 0.109 0.000 1.214 2 Q N -0.981 118.969 119.800 0.249 0.000 2.383 2 Q HA -0.376 nan 4.340 nan 0.000 0.359 2 Q C -1.323 174.804 176.000 0.211 0.000 1.291 2 Q CA 1.488 57.415 55.803 0.207 0.000 1.076 2 Q CB -1.523 27.282 28.738 0.113 0.000 1.193 2 Q HN 0.222 8.686 8.270 0.324 0.000 0.302 3 R N 0.983 121.665 120.500 0.304 0.000 2.480 3 R HA 0.504 nan 4.340 nan 0.000 0.306 3 R C -2.214 174.262 176.300 0.293 0.000 0.958 3 R CA -3.004 53.244 56.100 0.247 0.000 0.861 3 R CB 1.951 32.394 30.300 0.238 0.000 1.171 3 R HN 0.077 8.486 8.270 0.418 0.112 0.445 4 P HA 0.152 nan 4.420 nan 0.000 0.274 4 P C -2.323 175.028 177.300 0.085 0.000 1.231 4 P CA -1.955 61.243 63.100 0.163 0.000 0.790 4 P CB -0.374 31.383 31.700 0.096 0.000 0.951 5 P HA 0.082 nan 4.420 nan 0.000 0.282 5 P C -1.740 175.484 177.300 -0.127 0.000 1.249 5 P CA -0.641 62.422 63.100 -0.062 0.000 0.806 5 P CB 1.388 32.910 31.700 -0.296 0.000 0.984 6 K N 1.186 121.418 120.400 -0.280 0.000 2.159 6 K HA 0.364 nan 4.320 nan 0.000 0.266 6 K C -0.925 175.505 176.600 -0.284 0.000 0.975 6 K CA -0.825 55.239 56.287 -0.372 0.000 0.865 6 K CB 2.733 34.778 32.500 -0.758 0.000 1.087 6 K HN 0.288 8.336 8.250 -0.337 0.000 0.446 7 I N 2.001 122.528 120.570 -0.071 0.000 2.689 7 I HA 0.433 nan 4.170 nan 0.000 0.299 7 I C -1.098 175.122 176.117 0.173 0.000 1.059 7 I CA -1.220 60.112 61.300 0.053 0.000 1.055 7 I CB 2.449 40.472 38.000 0.038 0.000 1.243 7 I HN 0.001 8.185 8.210 -0.043 0.000 0.425 8 Q N 4.674 124.640 119.800 0.276 0.000 2.294 8 Q HA 0.342 nan 4.340 nan 0.000 0.264 8 Q C -2.076 174.185 176.000 0.435 0.000 0.992 8 Q CA -1.401 54.611 55.803 0.349 0.000 0.747 8 Q CB 2.686 31.659 28.738 0.391 0.000 1.262 8 Q HN 0.511 8.854 8.270 0.285 0.098 0.452 9 V N 4.990 125.115 119.914 0.352 0.000 2.370 9 V HA 0.706 nan 4.120 nan 0.000 0.279 9 V C -1.343 175.001 176.094 0.416 0.000 1.029 9 V CA -0.953 61.512 62.300 0.275 0.000 0.870 9 V CB -0.600 31.351 31.823 0.213 0.000 0.984 9 V HN 0.425 8.795 8.190 0.300 0.000 0.451 10 Y N 2.842 123.183 120.300 0.068 0.000 2.689 10 Y HA 0.450 nan 4.550 nan 0.000 0.333 10 Y C -2.406 173.418 175.900 -0.126 0.000 1.208 10 Y CA -2.209 55.956 58.100 0.109 0.000 1.055 10 Y CB 2.383 40.915 38.460 0.120 0.000 1.304 10 Y HN 0.589 8.678 8.280 -0.319 0.000 0.455 11 S N -1.021 114.703 115.700 0.040 0.000 2.549 11 S HA 0.382 nan 4.470 nan 0.000 0.297 11 S C 0.144 174.791 174.600 0.078 0.000 1.115 11 S CA -1.641 56.508 58.200 -0.086 0.000 1.059 11 S CB 1.699 64.947 63.200 0.080 0.000 1.046 11 S HN -0.010 8.543 8.310 0.405 0.000 0.506 12 R N 3.177 123.655 120.500 -0.036 0.000 2.091 12 R HA -0.246 nan 4.340 nan 0.000 0.238 12 R C -0.197 175.948 176.300 -0.258 0.000 1.136 12 R CA 2.569 58.561 56.100 -0.180 0.000 0.959 12 R CB 0.630 30.715 30.300 -0.358 0.000 0.856 12 R HN 0.520 8.764 8.270 -0.043 0.000 0.437 13 H N -4.723 114.425 119.070 0.130 0.000 2.797 13 H HA 0.419 nan 4.556 nan 0.000 0.372 13 H C -2.404 173.009 175.328 0.143 0.000 1.168 13 H CA -3.317 52.796 56.048 0.109 0.000 1.163 13 H CB 0.921 30.728 29.762 0.076 0.000 1.778 13 H HN -0.312 8.182 8.280 0.140 -0.129 0.551 14 P HA -0.003 nan 4.420 nan 0.000 0.263 14 P C -2.024 175.402 177.300 0.210 0.000 1.195 14 P CA -0.738 62.491 63.100 0.216 0.000 0.762 14 P CB -0.224 31.565 31.700 0.148 0.000 0.799 15 P HA 0.023 nan 4.420 nan 0.000 0.275 15 P C -1.865 175.519 177.300 0.140 0.000 1.228 15 P CA -0.238 63.000 63.100 0.229 0.000 0.786 15 P CB 1.189 33.169 31.700 0.467 0.000 0.927 16 E N 1.910 122.155 120.200 0.075 0.000 2.290 16 E HA 0.090 nan 4.350 nan 0.000 0.274 16 E C -1.734 174.877 176.600 0.018 0.000 0.889 16 E CA -1.516 54.910 56.400 0.045 0.000 0.760 16 E CB 2.602 32.316 29.700 0.022 0.000 1.206 16 E HN -0.026 8.357 8.360 0.039 0.000 0.419 17 D N 5.604 126.022 120.400 0.031 0.000 2.426 17 D HA -0.220 nan 4.640 nan 0.000 0.261 17 D C -0.134 176.162 176.300 -0.006 0.000 1.245 17 D CA 1.074 55.087 54.000 0.021 0.000 0.917 17 D CB -0.465 40.355 40.800 0.034 0.000 1.123 17 D HN 0.187 8.582 8.370 0.041 0.000 0.508 18 G N 4.490 113.271 108.800 -0.032 0.000 2.981 18 G HA2 -0.359 nan 3.960 nan 0.000 0.199 18 G HA3 -0.359 nan 3.960 nan 0.000 0.199 18 G C -1.003 173.857 174.900 -0.066 0.000 1.586 18 G CA -0.061 45.016 45.100 -0.039 0.000 1.162 18 G HN 0.035 8.297 8.290 -0.048 0.000 0.538 19 K N 3.422 123.782 120.400 -0.067 0.000 2.447 19 K HA 0.114 nan 4.320 nan 0.000 0.281 19 K C -2.126 174.394 176.600 -0.134 0.000 1.031 19 K CA -1.312 54.928 56.287 -0.078 0.000 1.019 19 K CB -0.010 32.455 32.500 -0.059 0.000 0.918 19 K HN -0.471 7.748 8.250 -0.051 0.000 0.476 20 P HA -0.111 nan 4.420 nan 0.000 0.267 20 P C -1.906 175.305 177.300 -0.149 0.000 1.209 20 P CA 0.051 63.046 63.100 -0.175 0.000 0.763 20 P CB 0.522 32.156 31.700 -0.110 0.000 0.816 21 N N 3.850 122.372 118.700 -0.296 0.000 3.223 21 N HA 0.204 nan 4.740 nan 0.000 0.350 21 N C -1.862 173.682 175.510 0.055 0.000 1.425 21 N CA -0.925 52.078 53.050 -0.078 0.000 0.668 21 N CB 3.420 41.766 38.487 -0.235 0.000 1.435 21 N HN 0.508 8.570 8.380 -0.529 0.000 0.569 22 Y N -3.173 117.277 120.300 0.251 0.000 2.436 22 Y HA 0.311 nan 4.550 nan 0.000 0.327 22 Y C -2.288 173.553 175.900 -0.098 0.000 1.138 22 Y CA -0.229 57.951 58.100 0.133 0.000 1.042 22 Y CB 4.209 42.656 38.460 -0.021 0.000 1.302 22 Y HN -0.058 8.515 8.280 0.487 0.000 0.439 23 L N 3.930 124.933 121.223 -0.366 0.000 2.287 23 L HA 0.567 nan 4.340 nan 0.000 0.287 23 L C -2.264 174.308 176.870 -0.497 0.000 1.022 23 L CA -1.339 53.000 54.840 -0.836 0.000 0.814 23 L CB 2.677 43.840 42.059 -1.493 0.000 1.217 23 L HN 0.905 8.969 8.230 -0.277 0.000 0.420 24 N N 6.493 124.821 118.700 -0.619 0.000 2.370 24 N HA 0.591 nan 4.740 nan 0.000 0.303 24 N C -2.420 172.833 175.510 -0.429 0.000 1.103 24 N CA -0.627 52.116 53.050 -0.511 0.000 0.848 24 N CB 3.551 41.554 38.487 -0.806 0.000 1.235 24 N HN 0.688 8.573 8.380 -0.826 0.000 0.496 25 c N 3.810 122.339 118.600 -0.119 0.000 2.356 25 c HA 0.555 nan 4.570 nan 0.000 0.324 25 c C -1.841 172.385 174.090 0.227 0.000 1.167 25 c CA -1.843 54.512 56.329 0.042 0.000 1.420 25 c CB 0.077 42.595 42.510 0.013 0.000 2.036 25 c HN 0.732 8.932 8.230 -0.049 0.000 0.435 26 Y N 10.075 130.503 120.300 0.214 0.000 2.350 26 Y HA 0.413 nan 4.550 nan 0.000 0.340 26 Y C -2.349 173.734 175.900 0.306 0.000 1.006 26 Y CA -1.564 56.695 58.100 0.265 0.000 1.166 26 Y CB 1.237 39.874 38.460 0.295 0.000 1.168 26 Y HN 0.885 9.358 8.280 0.493 0.102 0.502 27 V N 8.256 128.150 119.914 -0.033 0.000 2.540 27 V HA 0.681 nan 4.120 nan 0.000 0.302 27 V C -2.148 174.009 176.094 0.104 0.000 1.035 27 V CA -1.301 60.993 62.300 -0.010 0.000 0.873 27 V CB 1.578 33.400 31.823 -0.001 0.000 0.992 27 V HN 0.180 8.430 8.190 0.100 0.000 0.428 28 Y N 1.372 121.656 120.300 -0.027 0.000 2.840 28 Y HA 0.651 nan 4.550 nan 0.000 0.324 28 Y C -0.662 175.380 175.900 0.237 0.000 1.378 28 Y CA -2.269 55.898 58.100 0.111 0.000 1.077 28 Y CB 1.482 39.831 38.460 -0.185 0.000 1.361 28 Y HN 0.891 9.063 8.280 -0.180 0.000 0.459 29 G N -0.467 108.476 108.800 0.239 0.000 2.258 29 G HA2 -0.470 nan 3.960 nan 0.000 0.274 29 G HA3 -0.470 nan 3.960 nan 0.000 0.274 29 G C -0.913 174.061 174.900 0.123 0.000 1.021 29 G CA 1.024 46.200 45.100 0.127 0.000 0.798 29 G HN 0.073 8.619 8.290 0.426 0.000 0.507 30 F N -3.774 116.247 119.950 0.119 0.000 2.557 30 F HA 0.703 nan 4.527 nan 0.000 0.336 30 F C -2.576 173.392 175.800 0.279 0.000 1.058 30 F CA -2.819 55.221 58.000 0.066 0.000 0.988 30 F CB 2.384 41.236 39.000 -0.247 0.000 1.275 30 F HN -1.049 7.036 8.300 -0.315 0.026 0.488 31 H N -1.365 117.942 119.070 0.395 0.000 3.139 31 H HA 0.283 nan 4.556 nan 0.000 0.325 31 H C -2.778 172.816 175.328 0.443 0.000 1.146 31 H CA -0.755 55.515 56.048 0.371 0.000 1.351 31 H CB 3.736 33.671 29.762 0.288 0.000 2.005 31 H HN 0.342 8.962 8.280 0.566 0.000 0.517 32 P HA 0.216 nan 4.420 nan 0.000 0.271 32 P C -0.612 176.590 177.300 -0.164 0.000 1.233 32 P CA -1.058 61.700 63.100 -0.570 0.000 0.789 32 P CB -0.804 30.738 31.700 -0.263 0.000 0.951 33 P HA -0.168 nan 4.420 nan 0.000 0.218 33 P C -0.541 176.755 177.300 -0.007 0.000 1.148 33 P CA 1.866 64.662 63.100 -0.505 0.000 0.822 33 P CB -0.027 30.900 31.700 -1.289 0.000 0.784 34 Q N -1.022 118.751 119.800 -0.045 0.000 2.247 34 Q HA -0.170 nan 4.340 nan 0.000 0.288 34 Q C -1.155 174.884 176.000 0.066 0.000 1.079 34 Q CA 0.939 56.741 55.803 -0.001 0.000 0.932 34 Q CB -0.647 28.075 28.738 -0.027 0.000 1.133 34 Q HN -0.018 8.186 8.270 -0.110 0.000 0.377 35 I N 2.361 122.915 120.570 -0.027 0.000 2.775 35 I HA 0.182 nan 4.170 nan 0.000 0.295 35 I C -2.335 173.714 176.117 -0.113 0.000 1.287 35 I CA -1.529 59.684 61.300 -0.145 0.000 1.029 35 I CB 3.822 41.465 38.000 -0.596 0.000 1.282 35 I HN -0.089 8.105 8.210 -0.025 0.000 0.426 36 E N 7.091 127.231 120.200 -0.100 0.000 2.199 36 E HA 0.448 nan 4.350 nan 0.000 0.269 36 E C -2.010 174.543 176.600 -0.078 0.000 0.899 36 E CA -1.925 54.434 56.400 -0.069 0.000 0.772 36 E CB 3.438 33.111 29.700 -0.045 0.000 1.155 36 E HN 0.076 8.376 8.360 -0.099 0.000 0.408 37 I N 4.537 125.073 120.570 -0.058 0.000 2.468 37 I HA 0.325 nan 4.170 nan 0.000 0.285 37 I C -1.441 174.655 176.117 -0.035 0.000 1.039 37 I CA -1.137 60.133 61.300 -0.049 0.000 1.074 37 I CB 2.098 40.075 38.000 -0.039 0.000 1.228 37 I HN 0.374 8.556 8.210 -0.046 0.000 0.436 38 D N 7.898 128.280 120.400 -0.030 0.000 2.248 38 D HA 0.468 nan 4.640 nan 0.000 0.246 38 D C -1.799 174.487 176.300 -0.023 0.000 1.027 38 D CA -0.920 53.065 54.000 -0.026 0.000 0.853 38 D CB 3.227 44.016 40.800 -0.019 0.000 1.243 38 D HN 0.705 8.951 8.370 -0.030 0.107 0.462 39 L N 1.028 122.234 121.223 -0.028 0.000 2.307 39 L HA 0.752 nan 4.340 nan 0.000 0.282 39 L C -1.110 175.766 176.870 0.010 0.000 1.051 39 L CA -0.690 54.134 54.840 -0.027 0.000 0.804 39 L CB 1.395 43.411 42.059 -0.071 0.000 1.197 39 L HN 0.442 8.652 8.230 -0.033 0.000 0.431 40 L N 0.838 122.088 121.223 0.045 0.000 2.362 40 L HA 0.712 nan 4.340 nan 0.000 0.271 40 L C -1.903 175.020 176.870 0.090 0.000 1.002 40 L CA -1.393 53.478 54.840 0.052 0.000 0.818 40 L CB 2.610 44.686 42.059 0.027 0.000 1.298 40 L HN 0.697 8.958 8.230 0.052 0.000 0.420 41 K N 1.783 122.193 120.400 0.016 0.000 2.450 41 K HA 0.260 nan 4.320 nan 0.000 0.257 41 K C -0.105 176.402 176.600 -0.155 0.000 0.953 41 K CA -0.916 55.270 56.287 -0.168 0.000 0.844 41 K CB 1.788 34.243 32.500 -0.074 0.000 1.103 41 K HN 0.854 9.112 8.250 0.014 0.000 0.429 42 N N 7.632 126.214 118.700 -0.197 0.000 2.708 42 N HA -0.375 nan 4.740 nan 0.000 0.249 42 N C -0.485 174.991 175.510 -0.058 0.000 1.097 42 N CA 1.466 54.449 53.050 -0.112 0.000 0.710 42 N CB -1.660 36.766 38.487 -0.102 0.000 1.032 42 N HN 1.261 9.474 8.380 -0.279 0.000 0.551 43 G N -5.639 103.136 108.800 -0.041 0.000 2.258 43 G HA2 -0.519 nan 3.960 nan 0.000 0.233 43 G HA3 -0.519 nan 3.960 nan 0.000 0.233 43 G C -0.933 173.959 174.900 -0.013 0.000 1.006 43 G CA 0.223 45.312 45.100 -0.020 0.000 0.620 43 G HN 0.478 8.706 8.290 -0.048 0.034 0.511 44 E N 0.598 120.789 120.200 -0.016 0.000 2.222 44 E HA 0.381 nan 4.350 nan 0.000 0.272 44 E C -1.316 175.285 176.600 0.000 0.000 0.982 44 E CA -1.836 54.559 56.400 -0.008 0.000 0.842 44 E CB 2.169 31.864 29.700 -0.008 0.000 1.144 44 E HN -0.452 7.834 8.360 -0.026 0.059 0.397 45 K N 1.075 121.476 120.400 0.001 0.000 2.107 45 K HA 0.506 nan 4.320 nan 0.000 0.251 45 K C -0.648 175.956 176.600 0.007 0.000 1.012 45 K CA 0.044 56.332 56.287 0.003 0.000 0.920 45 K CB 1.087 33.584 32.500 -0.006 0.000 1.033 45 K HN 0.068 8.317 8.250 -0.003 0.000 0.478 46 I N -4.182 116.391 120.570 0.004 0.000 4.237 46 I HA 0.214 nan 4.170 nan 0.000 0.161 46 I C -0.983 175.121 176.117 -0.023 0.000 0.582 46 I CA -2.142 59.160 61.300 0.003 0.000 2.408 46 I CB 1.208 39.225 38.000 0.029 0.000 1.214 46 I HN 0.214 8.423 8.210 -0.003 0.000 0.424 47 K N 1.769 122.145 120.400 -0.039 0.000 2.351 47 K HA -0.030 nan 4.320 nan 0.000 0.287 47 K C 0.579 177.124 176.600 -0.091 0.000 1.068 47 K CA 0.620 56.869 56.287 -0.063 0.000 0.998 47 K CB -0.526 31.929 32.500 -0.075 0.000 0.968 47 K HN 0.195 8.423 8.250 -0.036 0.000 0.464 48 S N 7.736 123.390 115.700 -0.077 0.000 3.033 48 S HA -0.096 nan 4.470 nan 0.000 0.258 48 S C -0.979 173.550 174.600 -0.118 0.000 1.207 48 S CA -0.371 57.780 58.200 -0.083 0.000 1.248 48 S CB -0.421 62.748 63.200 -0.051 0.000 0.932 48 S HN 0.642 8.918 8.310 -0.057 0.000 0.472 49 E N 3.233 123.309 120.200 -0.207 0.000 1.881 49 E HA -0.139 nan 4.350 nan 0.000 0.264 49 E C -1.998 174.413 176.600 -0.315 0.000 1.243 49 E CA -0.366 55.847 56.400 -0.311 0.000 0.965 49 E CB -0.224 29.143 29.700 -0.556 0.000 1.055 49 E HN -0.441 7.697 8.360 -0.220 0.089 0.412 50 Q N 5.593 125.324 119.800 -0.115 0.000 2.274 50 Q HA 0.436 nan 4.340 nan 0.000 0.260 50 Q C -0.609 175.422 176.000 0.052 0.000 0.974 50 Q CA -1.653 54.140 55.803 -0.016 0.000 0.876 50 Q CB 2.890 31.628 28.738 -0.001 0.000 1.297 50 Q HN -0.238 7.982 8.270 -0.084 0.000 0.446 51 S N 4.965 120.731 115.700 0.110 0.000 2.652 51 S HA 0.083 nan 4.470 nan 0.000 0.267 51 S C -0.991 173.664 174.600 0.092 0.000 1.201 51 S CA -0.767 57.505 58.200 0.121 0.000 0.996 51 S CB 1.416 64.710 63.200 0.157 0.000 1.054 51 S HN 0.424 8.812 8.310 0.130 0.000 0.561 52 D N -0.251 120.197 120.400 0.081 0.000 2.210 52 D HA 0.051 nan 4.640 nan 0.000 0.249 52 D C -0.611 175.724 176.300 0.058 0.000 1.062 52 D CA -0.054 53.984 54.000 0.063 0.000 0.891 52 D CB 1.438 42.269 40.800 0.051 0.000 1.186 52 D HN 0.008 8.429 8.370 0.085 0.000 0.432 53 L N 2.069 123.329 121.223 0.062 0.000 2.559 53 L HA -0.077 nan 4.340 nan 0.000 0.274 53 L C -0.678 176.208 176.870 0.026 0.000 1.205 53 L CA 0.916 55.799 54.840 0.072 0.000 0.907 53 L CB 0.626 42.745 42.059 0.100 0.000 1.153 53 L HN 0.180 8.446 8.230 0.061 0.000 0.490 54 S N 7.094 122.706 115.700 -0.146 0.000 2.634 54 S HA 0.312 nan 4.470 nan 0.000 0.296 54 S C -2.372 172.002 174.600 -0.377 0.000 1.104 54 S CA -0.825 57.189 58.200 -0.310 0.000 0.920 54 S CB 2.800 65.659 63.200 -0.568 0.000 1.111 54 S HN -0.125 8.048 8.310 -0.229 0.000 0.493 55 F N 0.939 120.674 119.950 -0.360 0.000 2.588 55 F HA 0.643 nan 4.527 nan 0.000 0.310 55 F C -2.047 173.721 175.800 -0.053 0.000 1.082 55 F CA -1.259 56.508 58.000 -0.388 0.000 0.929 55 F CB 3.726 42.322 39.000 -0.673 0.000 1.254 55 F HN -0.065 8.216 8.300 -0.031 0.000 0.455 56 S N 3.150 118.100 115.700 -1.250 0.000 2.537 56 S HA 0.344 nan 4.470 nan 0.000 0.270 56 S C -1.115 172.898 174.600 -0.979 0.000 1.142 56 S CA -1.258 56.537 58.200 -0.675 0.000 0.870 56 S CB 2.543 65.827 63.200 0.140 0.000 1.112 56 S HN 0.548 7.696 8.310 -1.749 0.113 0.466 57 K N 3.587 123.708 120.400 -0.465 0.000 2.063 57 K HA -0.258 nan 4.320 nan 0.000 0.208 57 K C 0.952 177.335 176.600 -0.363 0.000 1.048 57 K CA 2.924 59.039 56.287 -0.286 0.000 0.928 57 K CB -0.175 32.244 32.500 -0.135 0.000 0.713 57 K HN 0.489 8.585 8.250 -0.257 0.000 0.442 58 D N -3.010 117.078 120.400 -0.521 0.000 2.323 58 D HA 0.040 nan 4.640 nan 0.000 0.209 58 D C 0.173 175.869 176.300 -1.008 0.000 0.973 58 D CA 1.715 55.167 54.000 -0.913 0.000 0.874 58 D CB 0.885 40.796 40.800 -1.482 0.000 0.930 58 D HN -0.531 7.556 8.370 -0.448 0.015 0.521 59 W N -2.147 119.076 121.300 -0.129 0.000 1.832 59 W HA 0.285 nan 4.660 nan 0.000 0.297 59 W C -0.952 175.557 176.519 -0.017 0.000 0.891 59 W CA -1.080 56.276 57.345 0.019 0.000 2.000 59 W CB 0.741 30.207 29.460 0.011 0.000 1.081 59 W HN -0.852 7.240 8.180 -0.148 0.000 0.499 60 S N 0.246 115.885 115.700 -0.102 0.000 4.046 60 S HA -0.532 nan 4.470 nan 0.000 0.572 60 S C -0.343 174.101 174.600 -0.259 0.000 2.022 60 S CA 2.564 60.646 58.200 -0.197 0.000 4.201 60 S CB -0.520 62.740 63.200 0.099 0.000 0.438 60 S HN -0.281 7.893 8.310 -0.226 0.000 0.618 61 F N 0.503 120.402 119.950 -0.084 0.000 2.375 61 F HA 0.424 nan 4.527 nan 0.000 0.333 61 F C -0.516 175.115 175.800 -0.281 0.000 1.104 61 F CA 0.457 58.291 58.000 -0.278 0.000 1.149 61 F CB 1.272 39.921 39.000 -0.586 0.000 1.190 61 F HN -0.741 7.587 8.300 0.047 0.000 0.533 62 Y N -3.147 117.232 120.300 0.131 0.000 2.571 62 Y HA 0.869 nan 4.550 nan 0.000 0.341 62 Y C -2.998 173.095 175.900 0.322 0.000 1.076 62 Y CA -2.239 56.003 58.100 0.236 0.000 1.029 62 Y CB 2.761 41.334 38.460 0.188 0.000 1.308 62 Y HN 0.197 8.358 8.280 -0.199 0.000 0.461 63 L N -1.416 120.122 121.223 0.525 0.000 2.409 63 L HA 0.906 nan 4.340 nan 0.000 0.255 63 L C -2.551 174.592 176.870 0.455 0.000 1.027 63 L CA -1.381 53.698 54.840 0.400 0.000 0.834 63 L CB 5.195 47.421 42.059 0.279 0.000 1.426 63 L HN 0.692 9.214 8.230 0.487 0.000 0.411 64 L N -0.034 121.396 121.223 0.345 0.000 2.482 64 L HA 0.559 nan 4.340 nan 0.000 0.269 64 L C -2.525 174.478 176.870 0.223 0.000 0.967 64 L CA -0.898 54.133 54.840 0.319 0.000 0.851 64 L CB 3.250 45.475 42.059 0.276 0.000 1.242 64 L HN 0.181 8.576 8.230 0.274 0.000 0.404 65 S N 5.641 121.435 115.700 0.156 0.000 2.501 65 S HA 0.868 nan 4.470 nan 0.000 0.301 65 S C -2.151 172.479 174.600 0.050 0.000 1.096 65 S CA -1.488 56.742 58.200 0.051 0.000 1.063 65 S CB 1.051 64.254 63.200 0.003 0.000 1.042 65 S HN 0.210 8.615 8.310 0.157 0.000 0.494 66 H N 2.478 121.522 119.070 -0.043 0.000 3.037 66 H HA 0.860 nan 4.556 nan 0.000 0.355 66 H C -3.253 172.061 175.328 -0.023 0.000 1.263 66 H CA -1.286 54.722 56.048 -0.066 0.000 1.129 66 H CB 3.750 33.491 29.762 -0.035 0.000 1.861 66 H HN 0.620 8.675 8.280 -0.374 0.000 0.546 67 A N -1.955 120.871 122.820 0.009 0.000 2.572 67 A HA 0.369 nan 4.320 nan 0.000 0.295 67 A C -2.607 174.893 177.584 -0.140 0.000 1.072 67 A CA -1.140 50.855 52.037 -0.069 0.000 0.691 67 A CB 3.100 22.010 19.000 -0.151 0.000 1.291 67 A HN 0.397 8.546 8.150 -0.003 0.000 0.404 68 E N -0.451 119.566 120.200 -0.305 0.000 2.313 68 E HA 0.433 nan 4.350 nan 0.000 0.276 68 E C -1.183 175.325 176.600 -0.153 0.000 1.031 68 E CA -0.537 55.496 56.400 -0.611 0.000 0.857 68 E CB 0.541 29.833 29.700 -0.681 0.000 1.040 68 E HN 0.249 8.495 8.360 -0.190 0.000 0.408 69 F N -0.915 118.782 119.950 -0.423 0.000 2.668 69 F HA 0.392 nan 4.527 nan 0.000 0.309 69 F C -2.069 173.601 175.800 -0.217 0.000 1.117 69 F CA -2.098 55.719 58.000 -0.305 0.000 0.951 69 F CB 2.218 40.916 39.000 -0.503 0.000 1.323 69 F HN -0.371 7.904 8.300 -0.042 0.000 0.451 70 T N 3.817 118.177 114.554 -0.324 0.000 2.791 70 T HA 0.435 nan 4.350 nan 0.000 0.288 70 T C -2.145 172.401 174.700 -0.256 0.000 0.999 70 T CA -2.047 59.828 62.100 -0.374 0.000 0.952 70 T CB 0.216 68.994 68.868 -0.149 0.000 0.938 70 T HN 0.498 8.721 8.240 -0.028 0.000 0.444 71 P HA -0.007 nan 4.420 nan 0.000 0.268 71 P C -1.787 175.565 177.300 0.087 0.000 1.205 71 P CA -0.166 62.933 63.100 -0.002 0.000 0.771 71 P CB 0.575 32.279 31.700 0.007 0.000 0.858 72 N N 0.829 119.639 118.700 0.183 0.000 2.494 72 N HA 0.375 nan 4.740 nan 0.000 0.270 72 N C -0.162 175.426 175.510 0.130 0.000 1.285 72 N CA -0.197 52.925 53.050 0.120 0.000 0.812 72 N CB 4.379 42.930 38.487 0.106 0.000 1.557 72 N HN 0.233 8.794 8.380 0.301 0.000 0.487 73 S N 0.059 115.807 115.700 0.079 0.000 2.607 73 S HA -0.013 nan 4.470 nan 0.000 0.224 73 S C 0.593 175.223 174.600 0.050 0.000 0.969 73 S CA 1.711 59.947 58.200 0.061 0.000 0.927 73 S CB 0.206 63.428 63.200 0.036 0.000 0.772 73 S HN 0.517 8.871 8.310 0.061 -0.008 0.533 74 K N 0.058 120.490 120.400 0.054 0.000 2.399 74 K HA 0.198 nan 4.320 nan 0.000 0.196 74 K C -0.915 175.695 176.600 0.016 0.000 1.117 74 K CA -0.016 56.289 56.287 0.030 0.000 0.965 74 K CB 0.617 33.128 32.500 0.019 0.000 0.983 74 K HN -0.263 7.940 8.250 0.068 0.087 0.531 75 D N 0.641 121.062 120.400 0.035 0.000 2.225 75 D HA 0.136 nan 4.640 nan 0.000 0.248 75 D C -0.897 175.359 176.300 -0.074 0.000 1.096 75 D CA -0.128 53.833 54.000 -0.064 0.000 0.863 75 D CB 0.580 41.340 40.800 -0.067 0.000 1.156 75 D HN -0.601 7.821 8.370 0.086 0.000 0.450 76 Q N 1.840 121.520 119.800 -0.200 0.000 2.342 76 Q HA 0.457 nan 4.340 nan 0.000 0.267 76 Q C -1.349 174.498 176.000 -0.256 0.000 1.038 76 Q CA -1.153 54.610 55.803 -0.068 0.000 0.832 76 Q CB 4.328 33.073 28.738 0.011 0.000 1.323 76 Q HN 0.027 8.457 8.270 -0.229 -0.297 0.448 77 Y N -0.645 119.793 120.300 0.230 0.000 2.630 77 Y HA 0.797 nan 4.550 nan 0.000 0.337 77 Y C -0.853 175.128 175.900 0.135 0.000 1.051 77 Y CA -2.436 55.744 58.100 0.133 0.000 1.121 77 Y CB 3.650 42.124 38.460 0.024 0.000 1.299 77 Y HN 0.231 8.836 8.280 0.541 0.000 0.498 78 S N -2.815 113.021 115.700 0.227 0.000 2.595 78 S HA 0.545 nan 4.470 nan 0.000 0.270 78 S C -2.470 172.178 174.600 0.080 0.000 1.145 78 S CA -0.900 57.389 58.200 0.149 0.000 0.825 78 S CB 2.923 66.186 63.200 0.107 0.000 1.107 78 S HN 0.161 8.597 8.310 0.210 0.000 0.461 79 c N 0.625 119.262 118.600 0.062 0.000 2.351 79 c HA 0.702 nan 4.570 nan 0.000 0.326 79 c C -1.712 172.389 174.090 0.019 0.000 1.272 79 c CA -1.875 54.470 56.329 0.026 0.000 1.650 79 c CB 1.683 44.209 42.510 0.027 0.000 2.257 79 c HN 0.835 9.113 8.230 0.081 0.000 0.505 80 R N 7.295 127.797 120.500 0.002 0.000 2.343 80 R HA 0.769 nan 4.340 nan 0.000 0.320 80 R C -2.198 174.087 176.300 -0.025 0.000 0.956 80 R CA -1.087 55.009 56.100 -0.006 0.000 0.836 80 R CB 2.805 33.102 30.300 -0.005 0.000 1.151 80 R HN 0.861 9.129 8.270 -0.003 0.000 0.450 81 V N 7.416 127.309 119.914 -0.035 0.000 2.555 81 V HA 0.605 nan 4.120 nan 0.000 0.302 81 V C -1.967 174.096 176.094 -0.052 0.000 1.038 81 V CA -1.396 60.864 62.300 -0.066 0.000 0.887 81 V CB 2.750 34.511 31.823 -0.102 0.000 0.991 81 V HN 0.744 8.920 8.190 -0.024 0.000 0.434 82 K N 4.919 125.286 120.400 -0.055 0.000 2.483 82 K HA 0.521 nan 4.320 nan 0.000 0.256 82 K C -2.044 174.560 176.600 0.007 0.000 0.961 82 K CA -1.405 54.867 56.287 -0.025 0.000 0.873 82 K CB 1.548 34.032 32.500 -0.028 0.000 1.107 82 K HN 0.571 8.672 8.250 -0.075 0.105 0.432 83 H N 2.790 121.794 119.070 -0.111 0.000 2.851 83 H HA 0.371 nan 4.556 nan 0.000 0.372 83 H C 0.394 175.685 175.328 -0.062 0.000 1.158 83 H CA -1.390 54.590 56.048 -0.114 0.000 1.159 83 H CB 3.813 33.481 29.762 -0.157 0.000 1.757 83 H HN 0.401 8.711 8.280 0.050 0.000 0.546 84 V N 0.063 119.664 119.914 -0.521 0.000 3.140 84 V HA -0.227 nan 4.120 nan 0.000 0.269 84 V C 0.170 176.116 176.094 -0.247 0.000 1.149 84 V CA 2.513 64.608 62.300 -0.342 0.000 1.162 84 V CB -1.401 30.230 31.823 -0.320 0.000 0.756 84 V HN 0.743 8.511 8.190 -0.704 0.000 0.523 85 T N -4.746 109.672 114.554 -0.227 0.000 3.044 85 T HA -0.005 nan 4.350 nan 0.000 0.250 85 T C 0.396 175.107 174.700 0.019 0.000 1.081 85 T CA 0.896 62.983 62.100 -0.021 0.000 1.040 85 T CB 0.394 69.351 68.868 0.148 0.000 0.962 85 T HN -0.346 7.607 8.240 -0.334 0.087 0.506 86 L N 2.297 123.525 121.223 0.010 0.000 2.276 86 L HA 0.257 nan 4.340 nan 0.000 0.286 86 L C -0.012 176.853 176.870 -0.008 0.000 1.024 86 L CA -0.515 54.333 54.840 0.013 0.000 0.826 86 L CB 0.648 42.721 42.059 0.023 0.000 1.211 86 L HN -0.034 8.010 8.230 -0.018 0.176 0.422 87 E N 2.794 122.990 120.200 -0.006 0.000 2.118 87 E HA -0.250 nan 4.350 nan 0.000 0.195 87 E C 0.463 177.057 176.600 -0.010 0.000 0.992 87 E CA 1.975 58.368 56.400 -0.011 0.000 0.804 87 E CB 0.433 30.130 29.700 -0.006 0.000 0.741 87 E HN 0.297 8.657 8.360 0.000 0.000 0.458 88 Q N -0.650 119.146 119.800 -0.006 0.000 2.347 88 Q HA 0.249 nan 4.340 nan 0.000 0.271 88 Q C -2.611 173.386 176.000 -0.004 0.000 1.064 88 Q CA -2.982 52.817 55.803 -0.006 0.000 0.800 88 Q CB 2.289 31.025 28.738 -0.003 0.000 1.304 88 Q HN -0.298 7.948 8.270 -0.002 0.022 0.438 89 P HA -0.139 nan 4.420 nan 0.000 0.256 89 P C -2.126 175.171 177.300 -0.004 0.000 1.173 89 P CA 0.533 63.627 63.100 -0.008 0.000 0.768 89 P CB 0.200 31.894 31.700 -0.011 0.000 0.758 90 R N 6.622 127.119 120.500 -0.005 0.000 2.491 90 R HA -0.017 nan 4.340 nan 0.000 0.283 90 R C -1.139 175.163 176.300 0.003 0.000 1.072 90 R CA 0.350 56.450 56.100 0.000 0.000 1.048 90 R CB 1.165 31.464 30.300 -0.002 0.000 0.983 90 R HN -0.100 8.165 8.270 -0.008 0.000 0.450 91 I N 4.151 124.729 120.570 0.013 0.000 2.439 91 I HA 0.408 nan 4.170 nan 0.000 0.285 91 I C -0.947 175.191 176.117 0.037 0.000 1.021 91 I CA -1.125 60.188 61.300 0.023 0.000 1.091 91 I CB 1.606 39.619 38.000 0.022 0.000 1.242 91 I HN 0.053 8.271 8.210 0.014 0.000 0.439 92 V N 4.129 124.073 119.914 0.051 0.000 2.417 92 V HA 0.534 nan 4.120 nan 0.000 0.291 92 V C -1.808 174.347 176.094 0.103 0.000 1.024 92 V CA -2.922 59.421 62.300 0.072 0.000 0.861 92 V CB 1.384 33.256 31.823 0.081 0.000 0.985 92 V HN 0.554 8.773 8.190 0.047 0.000 0.436 93 K N 5.417 125.882 120.400 0.109 0.000 2.144 93 K HA 0.178 nan 4.320 nan 0.000 0.270 93 K C -1.146 175.585 176.600 0.219 0.000 1.005 93 K CA -0.862 55.513 56.287 0.146 0.000 0.932 93 K CB 1.926 34.484 32.500 0.097 0.000 1.021 93 K HN 0.230 8.533 8.250 0.087 0.000 0.462 94 W N 7.162 128.510 121.300 0.079 0.000 2.481 94 W HA -0.130 nan 4.660 nan 0.000 0.320 94 W C -1.277 175.303 176.519 0.101 0.000 1.209 94 W CA -0.629 56.768 57.345 0.087 0.000 1.400 94 W CB -0.176 29.331 29.460 0.078 0.000 1.361 94 W HN 0.058 8.477 8.180 0.400 0.000 0.456 95 D N 7.416 127.714 120.400 -0.171 0.000 2.249 95 D HA 0.056 nan 4.640 nan 0.000 0.246 95 D C -0.038 175.925 176.300 -0.561 0.000 1.114 95 D CA -1.148 52.664 54.000 -0.312 0.000 0.854 95 D CB 2.091 42.831 40.800 -0.099 0.000 1.132 95 D HN -0.250 8.157 8.370 0.062 0.000 0.461 96 R N 2.502 122.568 120.500 -0.724 0.000 2.893 96 R HA 0.243 nan 4.340 nan 0.000 0.317 96 R C -0.523 175.655 176.300 -0.203 0.000 1.239 96 R CA -0.001 55.757 56.100 -0.570 0.000 1.128 96 R CB -0.597 29.181 30.300 -0.870 0.000 1.377 96 R HN 0.331 8.213 8.270 -0.648 0.000 0.583 97 D N -0.778 119.542 120.400 -0.133 0.000 2.539 97 D HA 0.166 nan 4.640 nan 0.000 0.232 97 D C -0.795 175.494 176.300 -0.018 0.000 1.256 97 D CA 0.584 54.550 54.000 -0.057 0.000 0.810 97 D CB 1.861 42.624 40.800 -0.061 0.000 1.090 97 D HN -0.119 8.241 8.370 -0.146 -0.077 0.519 98 L N 0.000 121.220 121.223 -0.005 0.000 2.949 98 L HA 0.000 nan 4.340 nan 0.000 0.249 98 L CA 0.000 54.856 54.840 0.027 0.000 0.813 98 L CB 0.000 42.083 42.059 0.041 0.000 0.961 98 L HN 0.000 8.220 8.230 -0.017 0.000 0.502