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 3bxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 Q N 2.079 121.935 119.800 0.094 0.000 2.342 2 Q HA 0.779 4.980 4.340 -0.231 0.000 0.267 2 Q C -0.832 175.285 176.000 0.195 0.000 1.038 2 Q CA -0.687 55.225 55.803 0.182 0.000 0.832 2 Q CB 2.799 31.639 28.738 0.170 0.000 1.323 2 Q HN 0.161 nan 8.270 nan 0.000 0.448 3 R N 0.688 121.358 120.500 0.283 0.000 2.513 3 R HA 0.398 4.599 4.340 -0.231 0.000 0.301 3 R C -0.807 175.625 176.300 0.220 0.000 0.968 3 R CA -0.516 55.716 56.100 0.220 0.000 0.872 3 R CB 2.246 32.666 30.300 0.200 0.000 1.177 3 R HN 0.446 nan 8.270 nan 0.000 0.444 4 T N 3.947 118.586 114.554 0.141 0.000 2.897 4 T HA 0.296 4.507 4.350 -0.231 0.000 0.294 4 T C -2.197 172.513 174.700 0.018 0.000 1.004 4 T CA -1.745 60.395 62.100 0.067 0.000 1.106 4 T CB 0.774 69.690 68.868 0.081 0.000 0.949 4 T HN 0.311 nan 8.240 nan 0.000 0.520 5 P HA 0.198 nan 4.420 nan 0.000 0.271 5 P C -0.678 176.628 177.300 0.010 0.000 1.220 5 P CA -0.212 62.864 63.100 -0.040 0.000 0.768 5 P CB 0.468 31.979 31.700 -0.315 0.000 0.848 6 K N 2.921 123.358 120.400 0.063 0.000 2.237 6 K HA 0.477 4.658 4.320 -0.231 0.000 0.270 6 K C 0.086 176.708 176.600 0.036 0.000 1.015 6 K CA -0.349 55.968 56.287 0.051 0.000 0.949 6 K CB 0.457 32.996 32.500 0.065 0.000 0.976 6 K HN 0.446 nan 8.250 nan 0.000 0.472 7 I N 2.249 122.854 120.570 0.059 0.000 2.512 7 I HA 0.159 4.191 4.170 -0.231 0.000 0.287 7 I C -0.804 175.405 176.117 0.153 0.000 1.069 7 I CA -0.611 60.737 61.300 0.080 0.000 1.056 7 I CB 1.973 39.998 38.000 0.041 0.000 1.229 7 I HN 0.412 nan 8.210 nan 0.000 0.429 8 Q N 5.355 125.311 119.800 0.259 0.000 2.340 8 Q HA 0.690 4.891 4.340 -0.231 0.000 0.268 8 Q C -1.312 174.969 176.000 0.469 0.000 1.031 8 Q CA -0.929 55.087 55.803 0.355 0.000 0.804 8 Q CB 3.578 32.533 28.738 0.363 0.000 1.286 8 Q HN 0.392 nan 8.270 nan 0.000 0.448 9 V N 3.529 123.699 119.914 0.426 0.000 2.448 9 V HA 0.645 4.627 4.120 -0.231 0.000 0.295 9 V C -0.996 175.428 176.094 0.550 0.000 1.025 9 V CA -0.688 61.813 62.300 0.335 0.000 0.859 9 V CB 0.407 32.383 31.823 0.255 0.000 0.988 9 V HN 0.786 nan 8.190 nan 0.000 0.431 10 Y N 1.558 121.974 120.300 0.193 0.000 2.779 10 Y HA 0.758 5.157 4.550 -0.252 0.000 0.340 10 Y C -0.443 175.475 175.900 0.029 0.000 1.252 10 Y CA -1.184 57.082 58.100 0.275 0.000 1.072 10 Y CB 0.869 39.458 38.460 0.214 0.000 1.343 10 Y HN 0.565 nan 8.280 nan 0.000 0.450 11 S N 0.502 116.375 115.700 0.288 0.000 2.638 11 S HA 0.498 4.830 4.470 -0.231 0.000 0.298 11 S C 0.640 175.354 174.600 0.191 0.000 1.111 11 S CA -0.577 57.688 58.200 0.108 0.000 1.027 11 S CB 2.366 65.732 63.200 0.276 0.000 1.064 11 S HN 1.027 nan 8.310 nan 0.000 0.525 12 R N 0.379 120.923 120.500 0.073 0.000 2.081 12 R HA -0.042 4.160 4.340 -0.231 0.000 0.235 12 R C 0.066 176.243 176.300 -0.204 0.000 1.131 12 R CA 1.223 57.265 56.100 -0.097 0.000 0.960 12 R CB -0.163 29.995 30.300 -0.237 0.000 0.856 12 R HN 0.755 nan 8.270 nan 0.000 0.436 13 H N -0.123 119.054 119.070 0.179 0.000 2.616 13 H HA 0.336 4.751 4.556 -0.235 0.000 0.353 13 H C -2.296 173.134 175.328 0.169 0.000 1.170 13 H CA -2.784 53.349 56.048 0.142 0.000 1.212 13 H CB 1.344 31.172 29.762 0.110 0.000 1.653 13 H HN 0.127 nan 8.280 nan 0.000 0.537 14 P HA 0.038 nan 4.420 nan 0.000 0.265 14 P C -0.452 176.985 177.300 0.228 0.000 1.193 14 P CA -0.128 63.106 63.100 0.224 0.000 0.765 14 P CB 0.392 32.183 31.700 0.152 0.000 0.823 15 A N 3.595 126.581 122.820 0.276 0.000 2.401 15 A HA 0.274 4.456 4.320 -0.231 0.000 0.259 15 A C 0.163 177.839 177.584 0.153 0.000 1.103 15 A CA -0.158 52.043 52.037 0.273 0.000 0.789 15 A CB 0.004 19.315 19.000 0.519 0.000 1.035 15 A HN 0.574 nan 8.150 nan 0.000 0.491 16 E N 2.270 122.522 120.200 0.086 0.000 2.283 16 E HA 0.147 4.359 4.350 -0.231 0.000 0.258 16 E C -1.151 175.458 176.600 0.015 0.000 0.893 16 E CA -1.009 55.419 56.400 0.046 0.000 0.798 16 E CB 1.220 30.935 29.700 0.024 0.000 1.242 16 E HN 0.709 nan 8.360 nan 0.000 0.414 17 N N 1.151 119.871 118.700 0.033 0.000 2.293 17 N HA -0.034 4.567 4.740 -0.231 0.000 0.253 17 N C 1.192 176.696 175.510 -0.011 0.000 1.248 17 N CA 1.656 54.718 53.050 0.020 0.000 0.845 17 N CB 0.743 39.254 38.487 0.040 0.000 1.073 17 N HN 0.952 nan 8.380 nan 0.000 0.464 18 G N 1.018 109.799 108.800 -0.032 0.000 2.205 18 G HA2 -0.312 3.510 3.960 -0.231 0.000 0.261 18 G HA3 -0.312 3.510 3.960 -0.231 0.000 0.261 18 G C -0.074 174.788 174.900 -0.063 0.000 0.980 18 G CA 0.302 45.378 45.100 -0.040 0.000 0.632 18 G HN 0.567 nan 8.290 nan 0.000 0.533 19 K N 0.882 121.231 120.400 -0.084 0.000 2.206 19 K HA 0.567 4.748 4.320 -0.231 0.000 0.264 19 K C 0.215 176.721 176.600 -0.157 0.000 0.967 19 K CA -0.261 55.971 56.287 -0.091 0.000 0.844 19 K CB 1.851 34.316 32.500 -0.060 0.000 1.099 19 K HN 0.120 nan 8.250 nan 0.000 0.441 20 S N 2.215 117.831 115.700 -0.140 0.000 2.568 20 S HA 0.088 4.420 4.470 -0.231 0.000 0.282 20 S C -0.168 174.339 174.600 -0.156 0.000 1.338 20 S CA -0.038 58.050 58.200 -0.187 0.000 1.045 20 S CB 0.184 63.306 63.200 -0.129 0.000 0.873 20 S HN 0.674 nan 8.310 nan 0.000 0.516 21 N N 1.170 119.733 118.700 -0.227 0.000 3.364 21 N HA 0.475 5.076 4.740 -0.231 0.000 0.294 21 N C -2.115 173.373 175.510 -0.037 0.000 1.562 21 N CA -0.532 52.506 53.050 -0.020 0.000 0.862 21 N CB 0.693 39.111 38.487 -0.115 0.000 1.691 21 N HN 0.505 nan 8.380 nan 0.000 0.572 22 F N 0.861 120.936 119.950 0.208 0.000 2.540 22 F HA 0.510 4.895 4.527 -0.236 0.000 0.317 22 F C -0.122 175.642 175.800 -0.061 0.000 1.104 22 F CA -0.756 57.318 58.000 0.124 0.000 0.913 22 F CB 1.637 40.639 39.000 0.004 0.000 1.170 22 F HN 0.229 nan 8.300 nan 0.000 0.450 23 L N 4.945 125.983 121.223 -0.308 0.000 2.275 23 L HA 0.545 4.746 4.340 -0.231 0.000 0.288 23 L C -1.014 175.597 176.870 -0.431 0.000 1.046 23 L CA -0.156 54.152 54.840 -0.886 0.000 0.805 23 L CB 0.423 41.504 42.059 -1.630 0.000 1.193 23 L HN 0.452 nan 8.230 nan 0.000 0.426 24 N N 3.749 122.133 118.700 -0.527 0.000 2.321 24 N HA 0.429 5.031 4.740 -0.231 0.000 0.299 24 N C -1.531 173.733 175.510 -0.411 0.000 1.048 24 N CA -0.324 52.445 53.050 -0.467 0.000 0.836 24 N CB 1.933 39.843 38.487 -0.963 0.000 1.269 24 N HN 0.645 nan 8.380 nan 0.000 0.486 25 c N 3.515 122.067 118.600 -0.080 0.000 2.346 25 c HA 0.453 4.885 4.570 -0.231 0.000 0.326 25 c C -1.096 173.173 174.090 0.297 0.000 1.224 25 c CA -0.728 55.647 56.329 0.075 0.000 1.408 25 c CB -1.107 41.431 42.510 0.047 0.000 2.089 25 c HN 0.675 nan 8.230 nan 0.000 0.456 26 Y N 6.827 127.275 120.300 0.248 0.000 2.342 26 Y HA 0.583 4.992 4.550 -0.235 0.000 0.338 26 Y C -0.119 175.954 175.900 0.288 0.000 0.965 26 Y CA -0.701 57.596 58.100 0.329 0.000 1.159 26 Y CB 1.238 39.953 38.460 0.425 0.000 1.157 26 Y HN 0.673 nan 8.280 nan 0.000 0.486 27 V N 3.681 123.597 119.914 0.003 0.000 2.435 27 V HA 0.945 4.926 4.120 -0.231 0.000 0.290 27 V C -0.426 175.673 176.094 0.008 0.000 1.030 27 V CA -0.205 62.080 62.300 -0.026 0.000 0.881 27 V CB 0.821 32.612 31.823 -0.054 0.000 0.983 27 V HN 0.850 nan 8.190 nan 0.000 0.445 28 S N 1.766 117.514 115.700 0.080 0.000 2.656 28 S HA 0.812 5.143 4.470 -0.231 0.000 0.273 28 S C 0.627 175.354 174.600 0.212 0.000 1.168 28 S CA 0.055 58.310 58.200 0.092 0.000 0.817 28 S CB 1.117 64.153 63.200 -0.273 0.000 1.146 28 S HN 2.631 nan 8.310 nan 0.000 0.475 29 G N 0.380 109.243 108.800 0.104 0.000 2.168 29 G HA2 -0.208 3.613 3.960 -0.231 0.000 0.257 29 G HA3 -0.208 3.613 3.960 -0.231 0.000 0.257 29 G C -0.181 174.809 174.900 0.149 0.000 0.997 29 G CA 0.804 45.963 45.100 0.098 0.000 0.708 29 G HN 1.671 nan 8.290 nan 0.000 0.520 30 F N -1.500 118.504 119.950 0.090 0.000 2.440 30 F HA 0.897 5.285 4.527 -0.232 0.000 0.328 30 F C 0.035 176.013 175.800 0.297 0.000 1.070 30 F CA -1.736 56.294 58.000 0.050 0.000 1.011 30 F CB 1.351 40.205 39.000 -0.244 0.000 1.226 30 F HN 0.157 nan 8.300 nan 0.000 0.491 31 H N 1.369 120.694 119.070 0.424 0.000 3.129 31 H HA 0.356 4.773 4.556 -0.231 0.000 0.342 31 H C -2.853 172.766 175.328 0.485 0.000 1.092 31 H CA -1.545 54.778 56.048 0.458 0.000 1.310 31 H CB 2.704 32.608 29.762 0.236 0.000 1.932 31 H HN 0.497 nan 8.280 nan 0.000 0.507 32 P HA 0.033 nan 4.420 nan 0.000 0.286 32 P C 0.415 177.837 177.300 0.203 0.000 1.293 32 P CA -0.180 63.052 63.100 0.221 0.000 0.770 32 P CB 0.922 32.698 31.700 0.126 0.000 1.206 33 S N -2.501 113.012 115.700 -0.311 0.000 2.461 33 S HA -0.014 4.317 4.470 -0.231 0.000 0.228 33 S C 0.490 175.072 174.600 -0.030 0.000 1.005 33 S CA 0.246 58.095 58.200 -0.586 0.000 0.942 33 S CB -0.877 61.393 63.200 -1.551 0.000 0.776 33 S HN 0.296 nan 8.310 nan 0.000 0.514 34 D N 1.617 121.999 120.400 -0.030 0.000 2.417 34 D HA 0.504 5.005 4.640 -0.231 0.000 0.250 34 D C -0.538 175.786 176.300 0.040 0.000 1.166 34 D CA 0.479 54.466 54.000 -0.021 0.000 0.881 34 D CB 0.669 41.432 40.800 -0.062 0.000 1.164 34 D HN 0.430 nan 8.370 nan 0.000 0.467 35 I N 1.236 121.797 120.570 -0.016 0.000 2.842 35 I HA 0.179 4.210 4.170 -0.231 0.000 0.297 35 I C -1.516 174.525 176.117 -0.126 0.000 1.380 35 I CA -0.671 60.575 61.300 -0.090 0.000 1.018 35 I CB 1.859 39.658 38.000 -0.335 0.000 1.311 35 I HN 0.022 nan 8.210 nan 0.000 0.439 36 E N 5.839 125.941 120.200 -0.164 0.000 2.210 36 E HA 0.589 4.800 4.350 -0.231 0.000 0.266 36 E C -1.403 175.012 176.600 -0.308 0.000 0.883 36 E CA -0.587 55.698 56.400 -0.191 0.000 0.761 36 E CB 2.693 32.317 29.700 -0.127 0.000 1.156 36 E HN 0.298 nan 8.360 nan 0.000 0.412 37 V N 2.909 122.537 119.914 -0.477 0.000 2.577 37 V HA 0.355 4.337 4.120 -0.231 0.000 0.303 37 V C -0.748 175.061 176.094 -0.476 0.000 1.042 37 V CA -0.855 61.049 62.300 -0.660 0.000 0.872 37 V CB 2.225 33.203 31.823 -1.408 0.000 0.998 37 V HN 0.506 nan 8.190 nan 0.000 0.423 38 D N 3.601 123.832 120.400 -0.283 0.000 2.481 38 D HA 0.626 5.127 4.640 -0.231 0.000 0.244 38 D C -0.685 175.541 176.300 -0.123 0.000 1.057 38 D CA -0.283 53.621 54.000 -0.160 0.000 0.848 38 D CB 2.676 43.416 40.800 -0.101 0.000 1.388 38 D HN 0.315 nan 8.370 nan 0.000 0.475 39 L N 1.755 122.934 121.223 -0.072 0.000 2.307 39 L HA 0.502 4.703 4.340 -0.231 0.000 0.282 39 L C -0.260 176.607 176.870 -0.005 0.000 1.051 39 L CA -0.718 54.097 54.840 -0.041 0.000 0.804 39 L CB 1.059 43.089 42.059 -0.048 0.000 1.197 39 L HN 0.114 nan 8.230 nan 0.000 0.431 40 L N 3.521 124.757 121.223 0.022 0.000 2.346 40 L HA 0.540 4.742 4.340 -0.231 0.000 0.276 40 L C -0.337 176.553 176.870 0.032 0.000 1.006 40 L CA -0.628 54.223 54.840 0.019 0.000 0.817 40 L CB 2.047 44.106 42.059 0.001 0.000 1.272 40 L HN 0.530 nan 8.230 nan 0.000 0.421 41 K N 3.502 123.883 120.400 -0.031 0.000 2.394 41 K HA 0.274 4.456 4.320 -0.231 0.000 0.260 41 K C -0.371 176.121 176.600 -0.181 0.000 0.967 41 K CA -0.503 55.651 56.287 -0.222 0.000 0.855 41 K CB 0.708 33.141 32.500 -0.111 0.000 1.101 41 K HN 0.625 nan 8.250 nan 0.000 0.433 42 N N 3.349 121.914 118.700 -0.224 0.000 2.714 42 N HA -0.228 4.373 4.740 -0.231 0.000 0.252 42 N C 0.561 176.031 175.510 -0.067 0.000 1.014 42 N CA 1.473 54.450 53.050 -0.121 0.000 0.735 42 N CB -1.202 37.222 38.487 -0.105 0.000 0.924 42 N HN 1.119 nan 8.380 nan 0.000 0.540 43 G N -1.561 107.207 108.800 -0.054 0.000 2.234 43 G HA2 -0.354 3.467 3.960 -0.231 0.000 0.260 43 G HA3 -0.354 3.467 3.960 -0.231 0.000 0.260 43 G C -0.000 174.884 174.900 -0.027 0.000 0.987 43 G CA 0.851 45.932 45.100 -0.031 0.000 0.625 43 G HN 0.512 nan 8.290 nan 0.000 0.532 44 E N 0.032 120.214 120.200 -0.031 0.000 2.204 44 E HA 0.605 4.816 4.350 -0.231 0.000 0.276 44 E C 0.595 177.187 176.600 -0.014 0.000 0.974 44 E CA -0.938 55.450 56.400 -0.021 0.000 0.815 44 E CB 0.671 30.360 29.700 -0.018 0.000 1.119 44 E HN 0.384 nan 8.360 nan 0.000 0.393 45 R N 3.348 123.841 120.500 -0.012 0.000 2.484 45 R HA 0.077 4.278 4.340 -0.231 0.000 0.293 45 R C -0.339 175.962 176.300 0.002 0.000 1.023 45 R CA -0.043 56.051 56.100 -0.010 0.000 1.037 45 R CB 0.065 30.356 30.300 -0.015 0.000 0.951 45 R HN 0.539 nan 8.270 nan 0.000 0.418 46 I N 4.312 124.888 120.570 0.010 0.000 2.471 46 I HA -0.041 3.990 4.170 -0.231 0.000 0.286 46 I C 1.555 177.679 176.117 0.011 0.000 1.079 46 I CA 0.211 61.523 61.300 0.021 0.000 1.398 46 I CB 1.431 39.452 38.000 0.035 0.000 1.403 46 I HN 0.808 nan 8.210 nan 0.000 0.530 47 E N 4.593 124.801 120.200 0.012 0.000 2.076 47 E HA -0.112 4.100 4.350 -0.231 0.000 0.190 47 E C 0.501 177.105 176.600 0.007 0.000 0.979 47 E CA 0.894 57.300 56.400 0.009 0.000 0.807 47 E CB 0.396 30.101 29.700 0.008 0.000 0.761 47 E HN 0.247 nan 8.360 nan 0.000 0.454 48 K N 1.163 121.566 120.400 0.005 0.000 2.244 48 K HA 0.279 4.461 4.320 -0.231 0.000 0.263 48 K C -1.652 174.937 176.600 -0.019 0.000 1.103 48 K CA -0.406 55.880 56.287 -0.003 0.000 0.966 48 K CB 1.097 33.598 32.500 0.002 0.000 1.429 48 K HN -0.085 nan 8.250 nan 0.000 0.434 49 V N 3.528 123.427 119.914 -0.026 0.000 2.638 49 V HA 0.412 4.394 4.120 -0.231 0.000 0.306 49 V C -0.162 175.863 176.094 -0.115 0.000 1.052 49 V CA -0.926 61.341 62.300 -0.056 0.000 0.885 49 V CB 1.958 33.798 31.823 0.028 0.000 0.999 49 V HN 0.607 nan 8.190 nan 0.000 0.424 50 E N 2.744 122.709 120.200 -0.391 0.000 2.264 50 E HA 0.747 4.959 4.350 -0.231 0.000 0.260 50 E C -1.295 174.922 176.600 -0.638 0.000 0.961 50 E CA -0.816 55.266 56.400 -0.530 0.000 0.834 50 E CB 2.494 31.775 29.700 -0.698 0.000 1.230 50 E HN 0.980 nan 8.360 nan 0.000 0.412 51 H N -2.583 116.201 119.070 -0.476 0.000 2.985 51 H HA 0.423 4.839 4.556 -0.232 0.000 0.360 51 H C -0.713 174.564 175.328 -0.086 0.000 1.221 51 H CA -1.057 54.733 56.048 -0.429 0.000 1.121 51 H CB 0.892 30.016 29.762 -1.063 0.000 1.854 51 H HN 0.443 nan 8.280 nan 0.000 0.551 52 S N 0.479 116.238 115.700 0.097 0.000 2.608 52 S HA 0.112 4.444 4.470 -0.231 0.000 0.261 52 S C -0.304 174.339 174.600 0.073 0.000 1.314 52 S CA -0.723 57.535 58.200 0.097 0.000 0.992 52 S CB 0.417 63.724 63.200 0.178 0.000 0.935 52 S HN 0.660 nan 8.310 nan 0.000 0.564 53 D N 0.814 121.238 120.400 0.039 0.000 2.350 53 D HA 0.205 4.706 4.640 -0.231 0.000 0.249 53 D C 0.059 176.384 176.300 0.042 0.000 1.119 53 D CA -0.379 53.643 54.000 0.037 0.000 0.886 53 D CB 0.587 41.393 40.800 0.009 0.000 1.195 53 D HN 0.494 nan 8.370 nan 0.000 0.437 54 L N 2.057 123.313 121.223 0.056 0.000 2.584 54 L HA 0.064 4.265 4.340 -0.231 0.000 0.272 54 L C 0.203 177.072 176.870 -0.002 0.000 1.195 54 L CA 1.098 55.960 54.840 0.037 0.000 0.920 54 L CB 0.087 42.173 42.059 0.045 0.000 1.173 54 L HN 0.270 nan 8.230 nan 0.000 0.489 55 S N 3.750 119.349 115.700 -0.170 0.000 2.720 55 S HA 0.881 5.212 4.470 -0.231 0.000 0.287 55 S C -1.199 173.168 174.600 -0.389 0.000 1.168 55 S CA -0.442 57.553 58.200 -0.341 0.000 0.832 55 S CB 0.934 63.852 63.200 -0.470 0.000 1.166 55 S HN 0.530 nan 8.310 nan 0.000 0.493 56 F N -0.708 119.061 119.950 -0.301 0.000 2.645 56 F HA 0.810 5.198 4.527 -0.232 0.000 0.310 56 F C -0.253 175.578 175.800 0.051 0.000 1.102 56 F CA -0.939 56.935 58.000 -0.210 0.000 0.952 56 F CB 0.870 39.630 39.000 -0.401 0.000 1.326 56 F HN 0.383 nan 8.300 nan 0.000 0.456 57 S N 0.492 116.375 115.700 0.304 0.000 2.686 57 S HA 0.289 4.620 4.470 -0.231 0.000 0.270 57 S C 0.896 175.485 174.600 -0.018 0.000 1.194 57 S CA -0.847 57.442 58.200 0.148 0.000 0.990 57 S CB 1.258 64.527 63.200 0.116 0.000 1.029 57 S HN 0.724 nan 8.310 nan 0.000 0.560 58 K N 0.993 121.321 120.400 -0.120 0.000 2.152 58 K HA -0.151 4.030 4.320 -0.231 0.000 0.206 58 K C 0.985 177.335 176.600 -0.416 0.000 1.048 58 K CA 1.606 57.729 56.287 -0.272 0.000 0.933 58 K CB -0.206 32.186 32.500 -0.180 0.000 0.721 58 K HN 0.625 nan 8.250 nan 0.000 0.447 59 D N -1.615 118.648 120.400 -0.228 0.000 2.319 59 D HA -0.115 4.386 4.640 -0.231 0.000 0.230 59 D C -0.255 176.016 176.300 -0.049 0.000 1.094 59 D CA -0.075 53.829 54.000 -0.160 0.000 0.856 59 D CB -0.455 40.331 40.800 -0.024 0.000 0.915 59 D HN 0.401 nan 8.370 nan 0.000 0.517 60 W N -0.029 121.243 121.300 -0.047 0.000 1.828 60 W HA -0.293 4.229 4.660 -0.231 0.000 0.253 60 W C 0.449 176.746 176.519 -0.370 0.000 1.019 60 W CA 0.496 57.685 57.345 -0.260 0.000 0.447 60 W CB -2.459 26.800 29.460 -0.335 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.654 116.343 115.700 -0.017 0.000 2.592 61 S HA 0.599 4.930 4.470 -0.231 0.000 0.271 61 S C -0.187 174.241 174.600 -0.288 0.000 1.326 61 S CA -0.580 57.560 58.200 -0.100 0.000 1.024 61 S CB 0.912 64.122 63.200 0.016 0.000 0.921 61 S HN 0.062 nan 8.310 nan 0.000 0.527 62 F N 1.432 121.154 119.950 -0.379 0.000 2.378 62 F HA 0.596 4.984 4.527 -0.232 0.000 0.325 62 F C 0.184 175.632 175.800 -0.586 0.000 1.097 62 F CA -0.599 57.045 58.000 -0.592 0.000 1.079 62 F CB 0.905 39.301 39.000 -1.007 0.000 1.240 62 F HN 0.765 nan 8.300 nan 0.000 0.519 63 Y N -0.582 119.702 120.300 -0.026 0.000 2.571 63 Y HA 0.833 5.245 4.550 -0.230 0.000 0.341 63 Y C -2.070 173.996 175.900 0.277 0.000 1.076 63 Y CA -1.895 56.264 58.100 0.097 0.000 1.029 63 Y CB 1.226 39.738 38.460 0.085 0.000 1.308 63 Y HN 0.472 nan 8.280 nan 0.000 0.461 64 L N 3.534 125.068 121.223 0.517 0.000 2.482 64 L HA 0.463 4.665 4.340 -0.231 0.000 0.263 64 L C -1.717 175.475 176.870 0.536 0.000 0.957 64 L CA -0.995 54.115 54.840 0.450 0.000 0.836 64 L CB 2.550 44.856 42.059 0.412 0.000 1.324 64 L HN 0.743 nan 8.230 nan 0.000 0.406 65 L N 2.757 124.268 121.223 0.479 0.000 2.287 65 L HA 0.529 4.730 4.340 -0.231 0.000 0.287 65 L C -1.312 175.755 176.870 0.329 0.000 1.022 65 L CA 0.101 55.229 54.840 0.479 0.000 0.814 65 L CB 0.814 43.096 42.059 0.372 0.000 1.217 65 L HN 0.263 nan 8.230 nan 0.000 0.420 66 Y N 5.541 126.017 120.300 0.294 0.000 2.360 66 Y HA 0.621 5.032 4.550 -0.233 0.000 0.337 66 Y C -0.604 175.401 175.900 0.174 0.000 1.039 66 Y CA -0.157 58.047 58.100 0.173 0.000 1.109 66 Y CB 1.439 39.931 38.460 0.054 0.000 1.201 66 Y HN 0.596 nan 8.280 nan 0.000 0.458 67 Y N -0.869 119.510 120.300 0.132 0.000 2.609 67 Y HA 0.772 5.182 4.550 -0.234 0.000 0.336 67 Y C -1.011 174.951 175.900 0.104 0.000 1.129 67 Y CA -1.329 56.810 58.100 0.065 0.000 1.040 67 Y CB 1.791 40.280 38.460 0.048 0.000 1.310 67 Y HN 0.522 nan 8.280 nan 0.000 0.460 68 T N 0.982 115.667 114.554 0.217 0.000 2.942 68 T HA 0.302 4.513 4.350 -0.231 0.000 0.327 68 T C -1.626 173.076 174.700 0.002 0.000 1.360 68 T CA -0.790 61.370 62.100 0.100 0.000 1.055 68 T CB 1.325 70.172 68.868 -0.035 0.000 1.261 68 T HN 0.783 nan 8.240 nan 0.000 0.485 69 E N 2.733 122.798 120.200 -0.225 0.000 2.392 69 E HA 0.471 4.683 4.350 -0.231 0.000 0.264 69 E C -0.614 175.900 176.600 -0.143 0.000 1.024 69 E CA -0.111 55.938 56.400 -0.585 0.000 0.903 69 E CB 0.540 29.904 29.700 -0.560 0.000 0.963 69 E HN 0.468 nan 8.360 nan 0.000 0.432 70 F N -1.623 118.065 119.950 -0.437 0.000 2.713 70 F HA 0.444 4.818 4.527 -0.255 0.000 0.311 70 F C -1.294 174.348 175.800 -0.263 0.000 1.141 70 F CA -1.318 56.486 58.000 -0.327 0.000 0.939 70 F CB 1.254 39.956 39.000 -0.498 0.000 1.325 70 F HN 0.066 nan 8.300 nan 0.000 0.453 71 T N 4.239 118.523 114.554 -0.450 0.000 2.912 71 T HA 0.465 4.676 4.350 -0.231 0.000 0.326 71 T C -2.822 171.620 174.700 -0.430 0.000 1.080 71 T CA -1.084 60.733 62.100 -0.473 0.000 1.000 71 T CB 1.175 69.927 68.868 -0.193 0.000 1.008 71 T HN 0.471 nan 8.240 nan 0.000 0.473 72 P HA 0.317 nan 4.420 nan 0.000 0.274 72 P C -0.169 177.164 177.300 0.055 0.000 1.231 72 P CA -0.206 62.797 63.100 -0.162 0.000 0.790 72 P CB 0.839 32.498 31.700 -0.068 0.000 0.951 73 T N -2.988 111.690 114.554 0.207 0.000 2.831 73 T HA 0.253 4.464 4.350 -0.231 0.000 0.287 73 T C 1.035 175.831 174.700 0.158 0.000 1.070 73 T CA -0.640 61.543 62.100 0.138 0.000 1.010 73 T CB 1.454 70.388 68.868 0.110 0.000 1.264 73 T HN 0.404 nan 8.240 nan 0.000 0.532 74 E N 0.182 120.441 120.200 0.099 0.000 2.077 74 E HA -0.134 4.077 4.350 -0.231 0.000 0.193 74 E C 1.446 178.096 176.600 0.084 0.000 0.989 74 E CA 1.145 57.592 56.400 0.079 0.000 0.800 74 E CB 0.051 29.780 29.700 0.048 0.000 0.746 74 E HN 0.554 nan 8.360 nan 0.000 0.452 75 K N -0.130 120.319 120.400 0.082 0.000 2.370 75 K HA 0.092 4.273 4.320 -0.231 0.000 0.194 75 K C -0.035 176.600 176.600 0.059 0.000 1.070 75 K CA -0.164 56.158 56.287 0.059 0.000 0.998 75 K CB 0.484 33.005 32.500 0.035 0.000 0.911 75 K HN 0.007 nan 8.250 nan 0.000 0.533 76 D N 3.309 123.760 120.400 0.085 0.000 2.458 76 D HA 0.021 4.523 4.640 -0.231 0.000 0.243 76 D C -0.289 176.024 176.300 0.023 0.000 1.146 76 D CA 0.816 54.821 54.000 0.009 0.000 0.877 76 D CB 0.725 41.552 40.800 0.045 0.000 1.176 76 D HN 0.086 nan 8.370 nan 0.000 0.461 77 E N 1.566 121.687 120.200 -0.132 0.000 2.175 77 E HA 0.335 4.546 4.350 -0.231 0.000 0.278 77 E C -0.779 175.699 176.600 -0.203 0.000 0.969 77 E CA -0.598 55.788 56.400 -0.023 0.000 0.796 77 E CB 1.213 30.907 29.700 -0.010 0.000 1.104 77 E HN 0.337 nan 8.360 nan 0.000 0.395 78 Y N 0.660 121.124 120.300 0.272 0.000 2.524 78 Y HA 0.723 5.127 4.550 -0.244 0.000 0.344 78 Y C 0.075 176.077 175.900 0.170 0.000 1.012 78 Y CA -0.729 57.479 58.100 0.180 0.000 1.068 78 Y CB 2.266 40.785 38.460 0.097 0.000 1.249 78 Y HN 0.596 nan 8.280 nan 0.000 0.468 79 A N 0.474 123.428 122.820 0.223 0.000 2.610 79 A HA 0.661 4.842 4.320 -0.231 0.000 0.291 79 A C -1.947 175.676 177.584 0.064 0.000 1.086 79 A CA -0.753 51.369 52.037 0.142 0.000 0.677 79 A CB 1.092 20.147 19.000 0.091 0.000 1.278 79 A HN 0.844 nan 8.150 nan 0.000 0.414 80 c N 0.798 119.422 118.600 0.040 0.000 2.369 80 c HA 0.849 5.280 4.570 -0.231 0.000 0.322 80 c C -0.104 173.966 174.090 -0.034 0.000 1.258 80 c CA -0.457 55.862 56.329 -0.017 0.000 1.487 80 c CB 0.506 43.008 42.510 -0.014 0.000 2.165 80 c HN 0.921 nan 8.230 nan 0.000 0.483 81 R N 4.802 125.258 120.500 -0.073 0.000 2.343 81 R HA 0.758 4.959 4.340 -0.231 0.000 0.320 81 R C -1.626 174.600 176.300 -0.124 0.000 0.956 81 R CA -0.316 55.739 56.100 -0.076 0.000 0.836 81 R CB 1.288 31.551 30.300 -0.063 0.000 1.151 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.358 124.204 119.914 -0.113 0.000 2.495 82 V HA 0.405 4.386 4.120 -0.231 0.000 0.298 82 V C -0.329 175.700 176.094 -0.108 0.000 1.031 82 V CA -0.867 61.342 62.300 -0.153 0.000 0.871 82 V CB 1.740 33.462 31.823 -0.168 0.000 0.988 82 V HN 0.847 nan 8.190 nan 0.000 0.432 83 N N 1.940 120.572 118.700 -0.113 0.000 2.272 83 N HA 0.576 5.177 4.740 -0.231 0.000 0.305 83 N C -1.510 173.989 175.510 -0.020 0.000 1.103 83 N CA -0.585 52.429 53.050 -0.060 0.000 0.791 83 N CB 1.499 39.949 38.487 -0.061 0.000 1.356 83 N HN 0.905 nan 8.380 nan 0.000 0.486 84 H N 1.772 120.776 119.070 -0.111 0.000 3.068 84 H HA 0.044 4.462 4.556 -0.230 0.000 0.342 84 H C 0.058 175.361 175.328 -0.043 0.000 1.284 84 H CA -0.528 55.461 56.048 -0.099 0.000 1.181 84 H CB 1.762 31.449 29.762 -0.125 0.000 1.898 84 H HN 0.389 nan 8.280 nan 0.000 0.540 85 V N 3.148 122.747 119.914 -0.526 0.000 2.546 85 V HA -0.247 3.735 4.120 -0.231 0.000 0.254 85 V C 2.063 178.101 176.094 -0.093 0.000 1.076 85 V CA 3.200 65.332 62.300 -0.281 0.000 1.087 85 V CB -0.681 30.968 31.823 -0.290 0.000 0.674 85 V HN 0.898 nan 8.190 nan 0.000 0.470 86 T N -2.092 112.495 114.554 0.054 0.000 3.118 86 T HA 0.142 4.354 4.350 -0.231 0.000 0.260 86 T C 0.559 175.322 174.700 0.104 0.000 1.139 86 T CA 0.325 62.520 62.100 0.158 0.000 1.085 86 T CB -0.389 68.662 68.868 0.305 0.000 0.934 86 T HN 0.393 nan 8.240 nan 0.000 0.518 87 L N 2.011 123.283 121.223 0.081 0.000 2.307 87 L HA 0.418 4.620 4.340 -0.231 0.000 0.284 87 L C 1.452 178.332 176.870 0.017 0.000 1.023 87 L CA -0.759 54.109 54.840 0.046 0.000 0.810 87 L CB 1.933 44.016 42.059 0.041 0.000 1.231 87 L HN 0.129 nan 8.230 nan 0.000 0.423 88 S N 1.141 116.849 115.700 0.013 0.000 2.436 88 S HA -0.040 4.291 4.470 -0.231 0.000 0.228 88 S C 0.435 175.033 174.600 -0.003 0.000 1.014 88 S CA 0.130 58.332 58.200 0.003 0.000 0.950 88 S CB -0.116 63.087 63.200 0.005 0.000 0.784 88 S HN 0.739 nan 8.310 nan 0.000 0.504 89 Q N 0.038 119.837 119.800 -0.002 0.000 2.456 89 Q HA 0.605 4.807 4.340 -0.231 0.000 0.284 89 Q C -3.527 172.466 176.000 -0.011 0.000 1.061 89 Q CA -2.603 53.195 55.803 -0.008 0.000 0.799 89 Q CB 0.684 29.418 28.738 -0.006 0.000 1.445 89 Q HN -0.066 nan 8.270 nan 0.000 0.411 90 P HA 0.030 nan 4.420 nan 0.000 0.266 90 P C -1.152 176.135 177.300 -0.022 0.000 1.195 90 P CA 0.046 63.130 63.100 -0.028 0.000 0.768 90 P CB 0.474 32.153 31.700 -0.036 0.000 0.838 91 K N 3.279 123.663 120.400 -0.027 0.000 2.183 91 K HA 0.430 4.612 4.320 -0.231 0.000 0.274 91 K C -0.659 175.930 176.600 -0.019 0.000 1.009 91 K CA -0.474 55.803 56.287 -0.017 0.000 0.888 91 K CB 0.391 32.881 32.500 -0.016 0.000 1.078 91 K HN 0.415 nan 8.250 nan 0.000 0.459 92 I N 4.665 125.233 120.570 -0.004 0.000 2.378 92 I HA 0.248 4.279 4.170 -0.231 0.000 0.291 92 I C -0.777 175.355 176.117 0.024 0.000 0.992 92 I CA -1.154 60.149 61.300 0.004 0.000 1.154 92 I CB 1.898 39.902 38.000 0.006 0.000 1.315 92 I HN 0.259 nan 8.210 nan 0.000 0.448 93 V N 6.766 126.703 119.914 0.038 0.000 2.409 93 V HA 0.325 4.307 4.120 -0.231 0.000 0.291 93 V C 0.044 176.199 176.094 0.101 0.000 1.020 93 V CA -0.908 61.433 62.300 0.067 0.000 0.848 93 V CB 1.745 33.614 31.823 0.077 0.000 0.990 93 V HN 0.641 nan 8.190 nan 0.000 0.430 94 K N 2.993 123.459 120.400 0.109 0.000 2.174 94 K HA 0.241 4.422 4.320 -0.231 0.000 0.275 94 K C -0.618 176.119 176.600 0.228 0.000 1.015 94 K CA -0.558 55.819 56.287 0.151 0.000 0.933 94 K CB 1.374 33.935 32.500 0.103 0.000 1.025 94 K HN 0.675 nan 8.250 nan 0.000 0.463 95 W N 4.114 125.471 121.300 0.095 0.000 2.303 95 W HA 0.020 4.729 4.660 0.080 0.000 0.318 95 W C -0.462 176.130 176.519 0.121 0.000 1.362 95 W CA -0.002 57.410 57.345 0.112 0.000 1.234 95 W CB 0.326 29.862 29.460 0.126 0.000 1.248 95 W HN 0.413 nan 8.180 nan 0.000 0.546 96 D N 5.978 126.187 120.400 -0.319 0.000 2.471 96 D HA 0.139 4.640 4.640 -0.231 0.000 0.245 96 D C 1.347 177.244 176.300 -0.672 0.000 1.116 96 D CA -0.587 53.136 54.000 -0.462 0.000 0.853 96 D CB 1.130 41.837 40.800 -0.155 0.000 1.123 96 D HN 0.673 nan 8.370 nan 0.000 0.540 97 R N 2.299 122.222 120.500 -0.961 0.000 2.293 97 R HA -0.064 4.138 4.340 -0.231 0.000 0.219 97 R C -0.277 175.942 176.300 -0.135 0.000 1.091 97 R CA 0.964 56.710 56.100 -0.589 0.000 1.004 97 R CB 0.079 30.050 30.300 -0.548 0.000 0.865 97 R HN 0.145 nan 8.270 nan 0.000 0.469 98 D N 0.022 120.342 120.400 -0.133 0.000 2.342 98 D HA 0.211 4.713 4.640 -0.231 0.000 0.221 98 D C 0.331 176.629 176.300 -0.003 0.000 1.101 98 D CA 0.402 54.378 54.000 -0.040 0.000 0.837 98 D CB 0.368 41.139 40.800 -0.049 0.000 0.938 98 D HN 0.292 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.612 119.600 0.021 0.000 2.572 99 M HA 0.000 4.341 4.480 -0.231 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411