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 1pc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECA DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.681 177.584 0.162 0.000 1.274 1 A CA 0.000 52.133 52.037 0.161 0.000 0.836 1 A CB 0.000 19.057 19.000 0.095 0.000 0.831 2 F N 0.396 120.364 119.950 0.030 0.000 2.408 2 F HA 0.721 5.241 4.527 -0.013 0.000 0.325 2 F C 0.441 176.276 175.800 0.058 0.000 1.082 2 F CA -0.466 57.568 58.000 0.057 0.000 1.032 2 F CB 2.059 41.090 39.000 0.052 0.000 1.259 2 F HN 0.377 nan 8.300 nan 0.000 0.503 3 V N 2.171 122.229 119.914 0.240 0.000 2.686 3 V HA 0.369 4.482 4.120 -0.012 0.000 0.306 3 V C -0.927 175.328 176.094 0.269 0.000 1.065 3 V CA -0.995 61.431 62.300 0.210 0.000 0.894 3 V CB 1.938 33.867 31.823 0.178 0.000 1.004 3 V HN 0.445 nan 8.190 nan 0.000 0.424 4 V N 4.263 124.331 119.914 0.256 0.000 2.461 4 V HA 0.556 4.669 4.120 -0.012 0.000 0.275 4 V C 0.761 177.050 176.094 0.325 0.000 1.047 4 V CA 0.136 62.595 62.300 0.265 0.000 0.955 4 V CB 1.298 33.199 31.823 0.129 0.000 0.988 4 V HN 1.114 nan 8.190 nan 0.000 0.471 5 T N -0.031 114.615 114.554 0.154 0.000 2.735 5 T HA 0.300 4.643 4.350 -0.012 0.000 0.262 5 T C 0.873 175.249 174.700 -0.540 0.000 0.955 5 T CA 0.096 61.936 62.100 -0.434 0.000 1.022 5 T CB 0.972 69.686 68.868 -0.257 0.000 1.455 5 T HN 0.508 nan 8.240 nan 0.000 0.583 6 D N 0.016 119.875 120.400 -0.902 0.000 2.144 6 D HA -0.127 4.506 4.640 -0.012 0.000 0.199 6 D C 1.826 178.092 176.300 -0.058 0.000 0.984 6 D CA 0.915 54.641 54.000 -0.457 0.000 0.834 6 D CB -0.222 40.459 40.800 -0.198 0.000 0.955 6 D HN 0.493 nan 8.370 nan 0.000 0.465 7 N N -0.552 118.156 118.700 0.014 0.000 2.550 7 N HA -0.108 4.625 4.740 -0.012 0.000 0.186 7 N C 1.414 176.996 175.510 0.119 0.000 1.110 7 N CA 0.329 53.435 53.050 0.094 0.000 0.912 7 N CB -0.485 38.071 38.487 0.115 0.000 0.968 7 N HN 0.339 nan 8.380 nan 0.000 0.448 8 C N -0.029 119.375 119.300 0.174 0.000 2.440 8 C HA 0.160 4.613 4.460 -0.012 0.000 0.278 8 C C 1.026 176.127 174.990 0.186 0.000 1.295 8 C CA -0.369 58.777 59.018 0.213 0.000 1.738 8 C CB -1.076 26.880 27.740 0.360 0.000 1.987 8 C HN 0.314 nan 8.230 nan 0.000 0.492 9 I N 2.253 122.939 120.570 0.193 0.000 2.683 9 I HA 0.040 4.203 4.170 -0.012 0.000 0.286 9 I C 1.156 177.221 176.117 -0.086 0.000 1.175 9 I CA 0.773 62.112 61.300 0.065 0.000 1.429 9 I CB 0.223 38.188 38.000 -0.058 0.000 1.371 9 I HN 0.428 nan 8.210 nan 0.000 0.569 10 K N 2.290 122.582 120.400 -0.179 0.000 3.472 10 K HA -0.220 4.093 4.320 -0.012 0.000 0.315 10 K C 0.656 177.124 176.600 -0.220 0.000 1.320 10 K CA 1.032 57.103 56.287 -0.360 0.000 0.962 10 K CB -1.660 30.295 32.500 -0.908 0.000 1.251 10 K HN 0.792 nan 8.250 nan 0.000 0.443 11 C N -0.041 119.144 119.300 -0.192 0.000 2.463 11 C HA 0.126 4.579 4.460 -0.012 0.000 0.322 11 C C 1.087 175.799 174.990 -0.462 0.000 1.556 11 C CA 0.153 58.931 59.018 -0.400 0.000 2.225 11 C CB 0.060 27.462 27.740 -0.562 0.000 1.995 11 C HN 0.561 nan 8.230 nan 0.000 0.678 12 K N 0.375 120.596 120.400 -0.298 0.000 3.451 12 K HA -0.236 4.077 4.320 -0.012 0.000 0.273 12 K C -0.023 176.487 176.600 -0.150 0.000 0.944 12 K CA 0.076 56.267 56.287 -0.160 0.000 0.734 12 K CB -1.112 31.327 32.500 -0.102 0.000 1.437 12 K HN 0.667 nan 8.250 nan 0.000 0.454 13 Y N 0.165 120.454 120.300 -0.019 0.000 2.274 13 Y HA -0.199 4.345 4.550 -0.011 0.000 0.290 13 Y C 2.113 177.969 175.900 -0.073 0.000 1.145 13 Y CA 1.812 59.891 58.100 -0.036 0.000 1.203 13 Y CB -0.220 38.221 38.460 -0.031 0.000 0.984 13 Y HN 0.702 nan 8.280 nan 0.000 0.533 14 T N -3.881 110.693 114.554 0.033 0.000 5.221 14 T HA -0.301 4.042 4.350 -0.012 0.000 0.299 14 T C 0.665 175.294 174.700 -0.119 0.000 1.489 14 T CA 0.966 63.011 62.100 -0.092 0.000 2.593 14 T CB -1.983 66.827 68.868 -0.097 0.000 1.859 14 T HN 0.519 nan 8.240 nan 0.000 0.982 15 D N 0.550 120.911 120.400 -0.065 0.000 2.310 15 D HA -0.058 4.575 4.640 -0.012 0.000 0.212 15 D C 2.540 178.740 176.300 -0.168 0.000 0.965 15 D CA 1.495 55.435 54.000 -0.099 0.000 0.879 15 D CB -0.276 40.477 40.800 -0.078 0.000 0.921 15 D HN 0.979 nan 8.370 nan 0.000 0.510 16 C N 0.405 119.552 119.300 -0.254 0.000 2.425 16 C HA -0.068 4.385 4.460 -0.012 0.000 0.277 16 C C 2.895 177.568 174.990 -0.529 0.000 1.280 16 C CA 0.515 59.307 59.018 -0.376 0.000 1.744 16 C CB -1.507 25.932 27.740 -0.501 0.000 1.989 16 C HN 0.253 nan 8.230 nan 0.000 0.491 17 V N -0.345 119.204 119.914 -0.610 0.000 2.626 17 V HA -0.087 4.026 4.120 -0.012 0.000 0.252 17 V C 2.417 178.409 176.094 -0.170 0.000 1.067 17 V CA 2.171 64.204 62.300 -0.446 0.000 1.081 17 V CB -0.890 30.736 31.823 -0.329 0.000 0.686 17 V HN 0.499 nan 8.190 nan 0.000 0.468 18 E N 1.218 121.328 120.200 -0.151 0.000 2.274 18 E HA -0.046 4.297 4.350 -0.012 0.000 0.194 18 E C 2.103 178.669 176.600 -0.057 0.000 0.996 18 E CA 1.654 58.002 56.400 -0.086 0.000 0.840 18 E CB 0.179 29.832 29.700 -0.078 0.000 0.772 18 E HN 0.818 nan 8.360 nan 0.000 0.491 19 V N -1.941 117.940 119.914 -0.056 0.000 3.621 19 V HA 0.206 4.319 4.120 -0.012 0.000 0.285 19 V C 1.032 177.126 176.094 -0.001 0.000 1.346 19 V CA -0.537 61.745 62.300 -0.031 0.000 1.104 19 V CB -0.461 31.338 31.823 -0.040 0.000 0.913 19 V HN 0.075 nan 8.190 nan 0.000 0.432 20 C N 4.272 123.594 119.300 0.037 0.000 2.520 20 C HA 0.500 4.953 4.460 -0.012 0.000 0.369 20 C C -0.000 175.017 174.990 0.045 0.000 1.244 20 C CA -0.917 58.157 59.018 0.093 0.000 1.677 20 C CB 0.462 28.364 27.740 0.270 0.000 2.324 20 C HN 0.504 nan 8.230 nan 0.000 0.557 21 P HA -0.082 nan 4.420 nan 0.000 0.220 21 P C 0.921 178.226 177.300 0.008 0.000 1.148 21 P CA 1.500 64.603 63.100 0.005 0.000 0.803 21 P CB -0.154 31.542 31.700 -0.005 0.000 0.782 22 V N -5.380 114.542 119.914 0.014 0.000 3.319 22 V HA 0.322 4.435 4.120 -0.012 0.000 0.317 22 V C -0.258 175.843 176.094 0.013 0.000 1.411 22 V CA -0.322 61.983 62.300 0.008 0.000 1.112 22 V CB -1.074 30.750 31.823 0.001 0.000 1.031 22 V HN -0.088 nan 8.190 nan 0.000 0.448 23 D N 1.343 121.760 120.400 0.028 0.000 2.697 23 D HA -0.195 4.438 4.640 -0.012 0.000 0.238 23 D C 0.744 177.033 176.300 -0.019 0.000 1.152 23 D CA 1.335 55.346 54.000 0.018 0.000 0.666 23 D CB -1.342 39.449 40.800 -0.015 0.000 1.037 23 D HN 0.961 nan 8.370 nan 0.000 0.423 24 C N -1.255 118.052 119.300 0.011 0.000 2.563 24 C HA 0.534 4.987 4.460 -0.012 0.000 0.307 24 C C 0.575 175.516 174.990 -0.082 0.000 1.371 24 C CA -1.113 57.918 59.018 0.022 0.000 1.772 24 C CB -1.476 26.291 27.740 0.045 0.000 2.283 24 C HN 0.126 nan 8.230 nan 0.000 0.570 25 F N 1.151 121.015 119.950 -0.144 0.000 2.404 25 F HA 0.613 5.134 4.527 -0.011 0.000 0.339 25 F C 0.061 175.604 175.800 -0.428 0.000 1.105 25 F CA -0.312 57.624 58.000 -0.107 0.000 1.087 25 F CB 0.849 39.802 39.000 -0.078 0.000 1.143 25 F HN 0.176 nan 8.300 nan 0.000 0.491 26 Y N 0.843 121.308 120.300 0.274 0.000 2.425 26 Y HA 0.343 4.890 4.550 -0.005 0.000 0.344 26 Y C -0.372 175.697 175.900 0.283 0.000 0.969 26 Y CA -1.085 57.174 58.100 0.265 0.000 1.052 26 Y CB 1.880 40.505 38.460 0.275 0.000 1.215 26 Y HN 0.481 nan 8.280 nan 0.000 0.451 27 E N 1.813 122.165 120.200 0.253 0.000 2.145 27 E HA 0.596 4.939 4.350 -0.012 0.000 0.270 27 E C -0.446 175.770 176.600 -0.640 0.000 0.906 27 E CA -0.550 55.797 56.400 -0.087 0.000 0.761 27 E CB 1.097 30.733 29.700 -0.107 0.000 1.116 27 E HN 0.901 nan 8.360 nan 0.000 0.408 28 G N 3.643 111.710 108.800 -1.221 0.000 2.552 28 G HA2 0.313 4.265 3.960 -0.012 0.000 0.324 28 G HA3 0.313 4.265 3.960 -0.012 0.000 0.324 28 G C -1.993 172.470 174.900 -0.728 0.000 1.217 28 G CA -1.449 42.500 45.100 -1.917 0.000 0.989 28 G HN 0.400 nan 8.290 nan 0.000 0.490 29 P HA -0.096 nan 4.420 nan 0.000 0.216 29 P C 0.817 178.019 177.300 -0.163 0.000 1.150 29 P CA 1.563 64.524 63.100 -0.232 0.000 0.843 29 P CB 0.238 31.858 31.700 -0.133 0.000 0.787 30 N N -3.410 115.224 118.700 -0.109 0.000 2.387 30 N HA 0.150 4.883 4.740 -0.012 0.000 0.259 30 N C -0.713 174.861 175.510 0.107 0.000 1.369 30 N CA -0.462 52.560 53.050 -0.047 0.000 0.867 30 N CB -0.271 38.167 38.487 -0.081 0.000 1.341 30 N HN 0.012 nan 8.380 nan 0.000 0.495 31 F N -0.019 119.870 119.950 -0.100 0.000 2.719 31 F HA 0.653 5.172 4.527 -0.014 0.000 0.309 31 F C -2.145 173.696 175.800 0.069 0.000 1.138 31 F CA -1.249 56.782 58.000 0.051 0.000 0.943 31 F CB 1.072 40.210 39.000 0.230 0.000 1.304 31 F HN -0.129 nan 8.300 nan 0.000 0.445 32 L N 3.901 124.883 121.223 -0.403 0.000 2.354 32 L HA 0.869 5.202 4.340 -0.012 0.000 0.269 32 L C -0.852 175.787 176.870 -0.385 0.000 1.005 32 L CA -0.846 53.875 54.840 -0.197 0.000 0.819 32 L CB 2.087 44.140 42.059 -0.010 0.000 1.311 32 L HN 0.556 nan 8.230 nan 0.000 0.423 33 V N -0.081 119.873 119.914 0.067 0.000 3.040 33 V HA 0.668 4.780 4.120 -0.012 0.000 0.312 33 V C -0.511 175.648 176.094 0.108 0.000 1.115 33 V CA -0.821 61.508 62.300 0.048 0.000 0.998 33 V CB 2.080 33.955 31.823 0.088 0.000 1.042 33 V HN 0.537 nan 8.190 nan 0.000 0.433 34 I N 2.509 123.061 120.570 -0.029 0.000 2.336 34 I HA 0.368 4.531 4.170 -0.012 0.000 0.292 34 I C -0.185 175.941 176.117 0.016 0.000 0.991 34 I CA -0.562 60.637 61.300 -0.169 0.000 1.227 34 I CB 1.118 38.963 38.000 -0.258 0.000 1.366 34 I HN 0.762 nan 8.210 nan 0.000 0.466 35 H N 9.267 128.353 119.070 0.026 0.000 3.086 35 H HA 0.143 4.690 4.556 -0.014 0.000 0.265 35 H C -1.739 173.581 175.328 -0.013 0.000 1.092 35 H CA -2.048 53.995 56.048 -0.010 0.000 1.487 35 H CB 1.177 30.960 29.762 0.034 0.000 1.514 35 H HN 0.373 nan 8.280 nan 0.000 0.497 36 P HA -0.093 nan 4.420 nan 0.000 0.223 36 P C 0.463 177.873 177.300 0.184 0.000 1.151 36 P CA 0.922 64.100 63.100 0.131 0.000 0.787 36 P CB 0.626 32.353 31.700 0.044 0.000 0.788 37 D N -0.061 120.541 120.400 0.336 0.000 2.348 37 D HA -0.020 4.612 4.640 -0.012 0.000 0.211 37 D C 1.630 177.947 176.300 0.028 0.000 0.998 37 D CA 0.531 54.615 54.000 0.139 0.000 0.873 37 D CB 0.212 41.088 40.800 0.127 0.000 0.925 37 D HN 0.381 nan 8.370 nan 0.000 0.524 38 E N 0.341 120.533 120.200 -0.013 0.000 2.190 38 E HA -0.004 4.339 4.350 -0.012 0.000 0.191 38 E C 0.925 177.527 176.600 0.004 0.000 0.978 38 E CA -0.109 56.248 56.400 -0.070 0.000 0.839 38 E CB 0.313 29.926 29.700 -0.146 0.000 0.787 38 E HN 0.053 nan 8.360 nan 0.000 0.473 39 C N 2.212 121.537 119.300 0.043 0.000 2.523 39 C HA -0.018 4.435 4.460 -0.012 0.000 0.406 39 C C 1.587 176.606 174.990 0.047 0.000 1.449 39 C CA -0.130 58.910 59.018 0.037 0.000 1.588 39 C CB -0.882 26.901 27.740 0.073 0.000 2.514 39 C HN 0.440 nan 8.230 nan 0.000 0.606 40 I N 1.780 122.366 120.570 0.027 0.000 3.914 40 I HA 0.325 4.488 4.170 -0.012 0.000 0.333 40 I C 0.406 176.555 176.117 0.054 0.000 1.449 40 I CA 0.057 61.378 61.300 0.035 0.000 1.135 40 I CB -0.452 37.556 38.000 0.014 0.000 1.073 40 I HN 0.595 nan 8.210 nan 0.000 0.401 41 D N 1.438 121.893 120.400 0.091 0.000 2.870 41 D HA -0.207 4.426 4.640 -0.012 0.000 0.228 41 D C 1.448 177.767 176.300 0.033 0.000 1.147 41 D CA 1.180 55.300 54.000 0.201 0.000 0.757 41 D CB -1.312 39.639 40.800 0.253 0.000 1.091 41 D HN 0.821 nan 8.370 nan 0.000 0.429 42 C N -1.407 117.823 119.300 -0.118 0.000 2.481 42 C HA 0.528 4.980 4.460 -0.012 0.000 0.275 42 C C 2.072 176.925 174.990 -0.230 0.000 1.419 42 C CA 1.097 60.041 59.018 -0.123 0.000 1.773 42 C CB -0.264 27.419 27.740 -0.095 0.000 1.862 42 C HN 1.014 nan 8.230 nan 0.000 0.530 43 A N 0.506 122.979 122.820 -0.577 0.000 3.396 43 A HA -0.238 4.074 4.320 -0.012 0.000 0.267 43 A C 1.263 178.632 177.584 -0.359 0.000 1.139 43 A CA 1.436 53.038 52.037 -0.725 0.000 1.115 43 A CB -2.253 16.644 19.000 -0.171 0.000 1.133 43 A HN 0.693 nan 8.150 nan 0.000 0.920 44 L N -0.353 120.724 121.223 -0.243 0.000 2.201 44 L HA -0.235 4.097 4.340 -0.012 0.000 0.212 44 L C 2.776 179.589 176.870 -0.095 0.000 1.105 44 L CA 1.751 56.517 54.840 -0.124 0.000 0.775 44 L CB -0.626 41.384 42.059 -0.082 0.000 0.913 44 L HN 1.000 nan 8.230 nan 0.000 0.440 45 C N -2.161 117.081 119.300 -0.096 0.000 2.468 45 C HA -0.050 4.403 4.460 -0.012 0.000 0.277 45 C C 2.408 177.394 174.990 -0.006 0.000 1.400 45 C CA -0.078 58.936 59.018 -0.007 0.000 1.770 45 C CB -0.842 27.003 27.740 0.176 0.000 1.905 45 C HN 0.563 nan 8.230 nan 0.000 0.519 46 E N 2.546 122.729 120.200 -0.027 0.000 2.051 46 E HA -0.135 4.208 4.350 -0.012 0.000 0.192 46 E C -0.511 176.078 176.600 -0.019 0.000 0.991 46 E CA 1.691 58.103 56.400 0.019 0.000 0.799 46 E CB -0.564 29.192 29.700 0.094 0.000 0.748 46 E HN 0.521 nan 8.360 nan 0.000 0.449 47 P HA -0.058 nan 4.420 nan 0.000 0.237 47 P C 0.395 177.668 177.300 -0.045 0.000 1.178 47 P CA 0.756 63.835 63.100 -0.035 0.000 0.766 47 P CB 0.176 31.858 31.700 -0.030 0.000 0.876 48 E N -0.863 119.309 120.200 -0.047 0.000 2.371 48 E HA -0.026 4.317 4.350 -0.012 0.000 0.194 48 E C 0.533 177.095 176.600 -0.063 0.000 1.012 48 E CA 0.176 56.539 56.400 -0.061 0.000 0.860 48 E CB -0.622 29.036 29.700 -0.070 0.000 0.811 48 E HN 0.174 nan 8.360 nan 0.000 0.502 49 C N 1.474 120.752 119.300 -0.038 0.000 2.256 49 C HA 0.569 5.022 4.460 -0.012 0.000 0.333 49 C C 1.813 176.797 174.990 -0.010 0.000 1.183 49 C CA -0.121 58.898 59.018 0.002 0.000 1.692 49 C CB -0.474 27.290 27.740 0.040 0.000 2.274 49 C HN 0.401 nan 8.230 nan 0.000 0.509 50 A N 4.402 127.174 122.820 -0.081 0.000 2.067 50 A HA 0.137 4.450 4.320 -0.012 0.000 0.219 50 A C 2.108 179.715 177.584 0.038 0.000 1.158 50 A CA 1.632 53.582 52.037 -0.145 0.000 0.661 50 A CB -0.319 18.397 19.000 -0.474 0.000 0.801 50 A HN 1.403 nan 8.150 nan 0.000 0.452 51 A N -1.444 121.511 122.820 0.225 0.000 2.238 51 A HA 0.226 4.539 4.320 -0.012 0.000 0.208 51 A C 0.951 178.603 177.584 0.113 0.000 1.177 51 A CA 0.705 52.887 52.037 0.241 0.000 0.804 51 A CB -0.481 18.694 19.000 0.292 0.000 0.823 51 A HN 0.581 nan 8.150 nan 0.000 0.482 52 Q N -2.496 117.330 119.800 0.044 0.000 2.437 52 Q HA -0.299 4.034 4.340 -0.012 0.000 0.274 52 Q C 1.026 176.973 176.000 -0.089 0.000 1.165 52 Q CA 0.351 56.124 55.803 -0.050 0.000 0.925 52 Q CB -1.888 26.829 28.738 -0.034 0.000 1.327 52 Q HN 0.828 nan 8.270 nan 0.000 0.505 53 A N -0.350 122.472 122.820 0.004 0.000 2.178 53 A HA 0.185 4.497 4.320 -0.012 0.000 0.211 53 A C 0.798 178.430 177.584 0.079 0.000 1.157 53 A CA 0.123 52.209 52.037 0.081 0.000 0.780 53 A CB 0.416 19.500 19.000 0.141 0.000 0.828 53 A HN 0.415 nan 8.150 nan 0.000 0.476 54 I N 0.245 120.788 120.570 -0.044 0.000 2.365 54 I HA 0.403 4.566 4.170 -0.012 0.000 0.291 54 I C -0.967 175.055 176.117 -0.158 0.000 1.004 54 I CA -0.188 61.151 61.300 0.066 0.000 1.311 54 I CB 0.990 39.092 38.000 0.170 0.000 1.401 54 I HN 0.099 nan 8.210 nan 0.000 0.491 55 F N 2.667 122.704 119.950 0.144 0.000 2.576 55 F HA 0.309 4.828 4.527 -0.013 0.000 0.313 55 F C 0.502 176.149 175.800 -0.255 0.000 1.078 55 F CA -0.803 57.208 58.000 0.017 0.000 0.921 55 F CB 1.894 40.878 39.000 -0.027 0.000 1.232 55 F HN 0.415 nan 8.300 nan 0.000 0.459 56 S N 0.238 115.629 115.700 -0.514 0.000 2.568 56 S HA 0.024 4.487 4.470 -0.012 0.000 0.282 56 S C 1.105 175.470 174.600 -0.391 0.000 1.338 56 S CA -0.195 57.309 58.200 -1.162 0.000 1.045 56 S CB 1.012 63.665 63.200 -0.912 0.000 0.873 56 S HN 0.902 nan 8.310 nan 0.000 0.516 57 E N 1.136 121.156 120.200 -0.301 0.000 2.097 57 E HA -0.254 4.089 4.350 -0.012 0.000 0.196 57 E C 0.631 177.173 176.600 -0.096 0.000 1.000 57 E CA 1.758 58.089 56.400 -0.114 0.000 0.804 57 E CB -0.233 29.427 29.700 -0.065 0.000 0.740 57 E HN 0.790 nan 8.360 nan 0.000 0.454 58 D N 0.097 120.430 120.400 -0.111 0.000 2.378 58 D HA -0.079 4.554 4.640 -0.012 0.000 0.222 58 D C 0.982 177.245 176.300 -0.061 0.000 0.980 58 D CA 0.616 54.574 54.000 -0.071 0.000 0.907 58 D CB 0.149 40.916 40.800 -0.055 0.000 0.899 58 D HN 0.181 nan 8.370 nan 0.000 0.527 59 E N -0.096 120.068 120.200 -0.060 0.000 2.583 59 E HA 0.090 4.433 4.350 -0.012 0.000 0.213 59 E C -0.126 176.375 176.600 -0.164 0.000 0.989 59 E CA -0.119 56.267 56.400 -0.022 0.000 0.991 59 E CB 1.196 30.958 29.700 0.103 0.000 1.040 59 E HN 0.008 nan 8.360 nan 0.000 0.481 60 V N 4.044 123.833 119.914 -0.208 0.000 2.557 60 V HA -0.004 4.109 4.120 -0.012 0.000 0.301 60 V C -2.044 173.804 176.094 -0.410 0.000 1.026 60 V CA -0.708 61.335 62.300 -0.427 0.000 1.137 60 V CB -0.037 31.686 31.823 -0.168 0.000 0.917 60 V HN 0.027 nan 8.190 nan 0.000 0.484 61 P HA -0.021 nan 4.420 nan 0.000 0.266 61 P C 0.973 178.173 177.300 -0.165 0.000 1.193 61 P CA 0.020 62.927 63.100 -0.322 0.000 0.770 61 P CB 0.538 32.042 31.700 -0.326 0.000 0.836 62 E N 2.403 122.543 120.200 -0.100 0.000 2.118 62 E HA -0.252 4.091 4.350 -0.012 0.000 0.195 62 E C 0.837 177.417 176.600 -0.033 0.000 0.992 62 E CA 1.754 58.121 56.400 -0.055 0.000 0.804 62 E CB -0.271 29.406 29.700 -0.038 0.000 0.741 62 E HN 0.523 nan 8.360 nan 0.000 0.458 63 D N -1.168 119.214 120.400 -0.030 0.000 2.328 63 D HA -0.079 4.554 4.640 -0.012 0.000 0.226 63 D C 1.223 177.552 176.300 0.048 0.000 1.066 63 D CA 0.192 54.195 54.000 0.006 0.000 0.861 63 D CB -0.201 40.604 40.800 0.009 0.000 0.912 63 D HN 0.233 nan 8.370 nan 0.000 0.521 64 M N -0.304 119.319 119.600 0.038 0.000 2.504 64 M HA 0.127 4.600 4.480 -0.012 0.000 0.370 64 M C 0.974 177.389 176.300 0.192 0.000 1.110 64 M CA -0.349 55.054 55.300 0.171 0.000 0.938 64 M CB 1.045 33.656 32.600 0.019 0.000 1.460 64 M HN -0.203 nan 8.290 nan 0.000 0.535 65 Q N 1.062 120.906 119.800 0.073 0.000 2.248 65 Q HA -0.219 4.114 4.340 -0.012 0.000 0.208 65 Q C 1.701 177.738 176.000 0.062 0.000 0.984 65 Q CA 1.747 57.577 55.803 0.046 0.000 0.875 65 Q CB -0.134 28.606 28.738 0.003 0.000 0.910 65 Q HN 0.583 nan 8.270 nan 0.000 0.433 66 E N 0.057 120.282 120.200 0.043 0.000 2.204 66 E HA -0.139 4.204 4.350 -0.012 0.000 0.194 66 E C 1.342 177.884 176.600 -0.098 0.000 0.989 66 E CA 0.846 57.202 56.400 -0.074 0.000 0.824 66 E CB -0.401 29.192 29.700 -0.180 0.000 0.756 66 E HN 0.302 nan 8.360 nan 0.000 0.477 67 F N 0.291 120.251 119.950 0.017 0.000 2.365 67 F HA 0.024 4.545 4.527 -0.010 0.000 0.300 67 F C 1.870 177.709 175.800 0.065 0.000 1.090 67 F CA 0.736 58.780 58.000 0.072 0.000 1.408 67 F CB -0.100 38.978 39.000 0.131 0.000 1.060 67 F HN 0.071 nan 8.300 nan 0.000 0.534 68 I N 0.005 120.676 120.570 0.169 0.000 2.113 68 I HA -0.336 3.827 4.170 -0.012 0.000 0.238 68 I C 2.655 178.794 176.117 0.036 0.000 1.070 68 I CA 1.859 63.215 61.300 0.094 0.000 1.332 68 I CB -0.704 37.325 38.000 0.047 0.000 1.044 68 I HN 0.188 nan 8.210 nan 0.000 0.402 69 Q N 1.110 120.906 119.800 -0.006 0.000 2.230 69 Q HA -0.210 4.123 4.340 -0.012 0.000 0.202 69 Q C 2.266 178.225 176.000 -0.068 0.000 0.963 69 Q CA 1.195 56.970 55.803 -0.046 0.000 0.866 69 Q CB -0.181 28.521 28.738 -0.059 0.000 0.931 69 Q HN 0.418 nan 8.270 nan 0.000 0.452 70 L N 1.647 122.832 121.223 -0.065 0.000 2.083 70 L HA -0.154 4.179 4.340 -0.012 0.000 0.209 70 L C 1.791 178.642 176.870 -0.032 0.000 1.083 70 L CA 1.827 56.615 54.840 -0.087 0.000 0.752 70 L CB -0.672 41.298 42.059 -0.149 0.000 0.899 70 L HN 0.316 nan 8.230 nan 0.000 0.433 71 N N -0.622 118.112 118.700 0.056 0.000 2.120 71 N HA -0.177 4.556 4.740 -0.012 0.000 0.188 71 N C 1.746 177.193 175.510 -0.106 0.000 1.024 71 N CA 1.311 54.384 53.050 0.039 0.000 0.852 71 N CB -0.094 38.447 38.487 0.090 0.000 1.003 71 N HN 0.499 nan 8.380 nan 0.000 0.424 72 A N 1.417 124.162 122.820 -0.125 0.000 1.930 72 A HA -0.147 4.166 4.320 -0.012 0.000 0.217 72 A C 1.972 179.392 177.584 -0.274 0.000 1.175 72 A CA 1.305 53.211 52.037 -0.219 0.000 0.627 72 A CB -0.319 18.593 19.000 -0.148 0.000 0.815 72 A HN 0.323 nan 8.150 nan 0.000 0.443 73 E N -0.243 119.825 120.200 -0.220 0.000 2.072 73 E HA -0.035 4.308 4.350 -0.012 0.000 0.190 73 E C 1.829 178.235 176.600 -0.323 0.000 0.982 73 E CA 1.016 57.274 56.400 -0.238 0.000 0.803 73 E CB -0.202 29.379 29.700 -0.198 0.000 0.755 73 E HN 0.590 nan 8.360 nan 0.000 0.453 74 L N 0.377 121.369 121.223 -0.384 0.000 2.240 74 L HA 0.031 4.364 4.340 -0.012 0.000 0.211 74 L C 2.350 178.928 176.870 -0.487 0.000 1.106 74 L CA 0.420 54.872 54.840 -0.647 0.000 0.793 74 L CB -0.195 41.279 42.059 -0.975 0.000 0.927 74 L HN 0.127 nan 8.230 nan 0.000 0.446 75 A N -0.396 122.204 122.820 -0.366 0.000 2.121 75 A HA -0.131 4.181 4.320 -0.012 0.000 0.218 75 A C 2.050 179.321 177.584 -0.523 0.000 1.154 75 A CA 1.069 52.844 52.037 -0.437 0.000 0.679 75 A CB -0.196 18.474 19.000 -0.549 0.000 0.795 75 A HN 0.305 nan 8.150 nan 0.000 0.458 76 E N -0.465 119.501 120.200 -0.391 0.000 2.358 76 E HA -0.049 4.293 4.350 -0.012 0.000 0.195 76 E C 1.826 178.334 176.600 -0.153 0.000 1.010 76 E CA 1.423 57.670 56.400 -0.254 0.000 0.856 76 E CB 0.123 29.703 29.700 -0.200 0.000 0.795 76 E HN 0.694 nan 8.360 nan 0.000 0.504 77 V N -4.213 115.605 119.914 -0.160 0.000 3.572 77 V HA 0.256 4.369 4.120 -0.012 0.000 0.260 77 V C 0.504 176.696 176.094 0.163 0.000 1.324 77 V CA -0.446 61.824 62.300 -0.050 0.000 1.068 77 V CB 0.092 31.832 31.823 -0.138 0.000 0.837 77 V HN -0.064 nan 8.190 nan 0.000 0.450 78 W N 2.416 123.745 121.300 0.048 0.000 2.375 78 W HA 0.663 5.320 4.660 -0.006 0.000 0.336 78 W C -2.429 174.224 176.519 0.224 0.000 1.160 78 W CA -2.732 54.687 57.345 0.123 0.000 1.266 78 W CB 0.258 29.805 29.460 0.146 0.000 1.195 78 W HN 0.067 nan 8.180 nan 0.000 0.599 79 P HA 0.007 nan 4.420 nan 0.000 0.279 79 P C -0.092 177.391 177.300 0.305 0.000 1.239 79 P CA -0.269 63.013 63.100 0.303 0.000 0.789 79 P CB 0.752 32.541 31.700 0.148 0.000 0.933 80 N N 2.067 120.892 118.700 0.208 0.000 2.407 80 N HA 0.042 4.775 4.740 -0.012 0.000 0.250 80 N C -0.570 174.854 175.510 -0.144 0.000 1.236 80 N CA -0.074 52.819 53.050 -0.261 0.000 0.879 80 N CB 0.249 38.617 38.487 -0.198 0.000 1.088 80 N HN 0.420 nan 8.380 nan 0.000 0.450 81 I N 2.241 122.701 120.570 -0.183 0.000 2.466 81 I HA 0.178 4.341 4.170 -0.012 0.000 0.289 81 I C 0.540 176.606 176.117 -0.085 0.000 1.026 81 I CA -0.346 60.899 61.300 -0.092 0.000 1.078 81 I CB 1.718 39.678 38.000 -0.065 0.000 1.249 81 I HN 0.711 nan 8.210 nan 0.000 0.429 82 T N 1.249 115.761 114.554 -0.070 0.000 3.058 82 T HA 0.416 4.759 4.350 -0.012 0.000 0.278 82 T C 0.137 174.802 174.700 -0.059 0.000 0.974 82 T CA -0.234 61.831 62.100 -0.057 0.000 0.893 82 T CB -0.013 68.829 68.868 -0.045 0.000 1.138 82 T HN 0.612 nan 8.240 nan 0.000 0.529 83 E N 1.479 121.640 120.200 -0.064 0.000 2.234 83 E HA 0.391 4.733 4.350 -0.012 0.000 0.266 83 E C -0.752 175.806 176.600 -0.071 0.000 0.877 83 E CA -1.090 55.274 56.400 -0.060 0.000 0.758 83 E CB 1.654 31.327 29.700 -0.044 0.000 1.170 83 E HN -0.016 nan 8.360 nan 0.000 0.415 84 K N 3.281 123.638 120.400 -0.071 0.000 2.586 84 K HA -0.098 4.215 4.320 -0.012 0.000 0.280 84 K C -0.357 176.213 176.600 -0.050 0.000 0.972 84 K CA 1.102 57.350 56.287 -0.065 0.000 1.040 84 K CB 0.306 32.773 32.500 -0.054 0.000 0.870 84 K HN 0.620 nan 8.250 nan 0.000 0.497 85 K N 1.379 121.753 120.400 -0.042 0.000 2.469 85 K HA 0.332 4.645 4.320 -0.012 0.000 0.268 85 K C -0.983 175.610 176.600 -0.012 0.000 1.027 85 K CA -1.038 55.230 56.287 -0.030 0.000 0.893 85 K CB 0.682 33.160 32.500 -0.038 0.000 1.460 85 K HN 0.223 nan 8.250 nan 0.000 0.449 86 D N 2.401 122.797 120.400 -0.007 0.000 2.455 86 D HA 0.129 4.762 4.640 -0.012 0.000 0.241 86 D C -2.073 174.240 176.300 0.021 0.000 1.138 86 D CA -0.686 53.321 54.000 0.011 0.000 0.877 86 D CB 0.274 41.078 40.800 0.007 0.000 1.187 86 D HN 0.245 nan 8.370 nan 0.000 0.451 87 P HA 0.048 nan 4.420 nan 0.000 0.271 87 P C 0.210 177.511 177.300 0.000 0.000 1.233 87 P CA -0.339 62.796 63.100 0.058 0.000 0.789 87 P CB 0.576 32.408 31.700 0.220 0.000 0.951 88 L N 2.584 123.771 121.223 -0.060 0.000 2.483 88 L HA 0.141 4.474 4.340 -0.012 0.000 0.275 88 L C -1.644 175.224 176.870 -0.004 0.000 1.220 88 L CA -1.493 53.317 54.840 -0.050 0.000 0.833 88 L CB -0.482 41.522 42.059 -0.091 0.000 1.102 88 L HN 0.314 nan 8.230 nan 0.000 0.490 89 P HA 0.017 nan 4.420 nan 0.000 0.271 89 P C -0.607 176.739 177.300 0.076 0.000 1.216 89 P CA 0.038 63.161 63.100 0.038 0.000 0.776 89 P CB 0.628 32.346 31.700 0.029 0.000 0.881 90 D N 0.217 120.672 120.400 0.092 0.000 3.090 90 D HA -0.210 4.423 4.640 -0.012 0.000 0.215 90 D C 1.270 177.688 176.300 0.197 0.000 1.140 90 D CA 1.313 55.394 54.000 0.133 0.000 0.937 90 D CB -1.611 39.294 40.800 0.175 0.000 1.108 90 D HN 0.506 nan 8.370 nan 0.000 0.420 91 A N 0.768 123.667 122.820 0.131 0.000 1.917 91 A HA -0.267 4.046 4.320 -0.012 0.000 0.219 91 A C 2.155 179.835 177.584 0.161 0.000 1.182 91 A CA 2.494 54.583 52.037 0.088 0.000 0.633 91 A CB -0.497 18.467 19.000 -0.060 0.000 0.819 91 A HN 0.555 nan 8.150 nan 0.000 0.448 92 E N -0.140 120.163 120.200 0.170 0.000 2.097 92 E HA -0.293 4.049 4.350 -0.012 0.000 0.196 92 E C 1.201 177.848 176.600 0.078 0.000 1.000 92 E CA 1.669 58.157 56.400 0.147 0.000 0.804 92 E CB -0.322 29.438 29.700 0.099 0.000 0.740 92 E HN 0.531 nan 8.360 nan 0.000 0.454 93 D N -0.380 120.036 120.400 0.028 0.000 2.178 93 D HA -0.152 4.481 4.640 -0.012 0.000 0.201 93 D C 1.020 177.181 176.300 -0.231 0.000 0.980 93 D CA 1.076 54.990 54.000 -0.143 0.000 0.842 93 D CB -0.294 40.351 40.800 -0.258 0.000 0.948 93 D HN 0.466 nan 8.370 nan 0.000 0.472 94 W N 0.609 121.901 121.300 -0.013 0.000 3.107 94 W HA 0.115 4.769 4.660 -0.009 0.000 0.293 94 W C 0.432 176.954 176.519 0.005 0.000 1.239 94 W CA -0.623 56.708 57.345 -0.023 0.000 1.653 94 W CB 0.461 29.884 29.460 -0.062 0.000 1.068 94 W HN -0.253 nan 8.180 nan 0.000 0.615 95 D N 0.410 120.935 120.400 0.208 0.000 2.349 95 D HA 0.241 4.874 4.640 -0.012 0.000 0.266 95 D C 1.207 177.589 176.300 0.135 0.000 1.293 95 D CA 1.653 55.764 54.000 0.185 0.000 0.926 95 D CB 0.579 41.521 40.800 0.236 0.000 1.090 95 D HN 0.323 nan 8.370 nan 0.000 0.502 96 G N 2.594 111.475 108.800 0.135 0.000 2.211 96 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.201 96 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.201 96 G C 0.321 175.280 174.900 0.099 0.000 0.997 96 G CA 0.013 45.174 45.100 0.102 0.000 0.652 96 G HN 0.543 nan 8.290 nan 0.000 0.500 97 V N 2.585 122.578 119.914 0.131 0.000 2.572 97 V HA 0.470 4.583 4.120 -0.012 0.000 0.291 97 V C 0.561 176.759 176.094 0.173 0.000 1.039 97 V CA -0.101 62.285 62.300 0.144 0.000 1.055 97 V CB 1.427 33.367 31.823 0.195 0.000 0.969 97 V HN 0.238 nan 8.190 nan 0.000 0.482 98 K N 2.389 122.874 120.400 0.141 0.000 2.132 98 K HA 0.585 4.898 4.320 -0.012 0.000 0.241 98 K C 1.049 177.741 176.600 0.153 0.000 1.000 98 K CA -0.155 56.211 56.287 0.131 0.000 0.911 98 K CB 0.786 33.342 32.500 0.094 0.000 1.093 98 K HN 0.992 nan 8.250 nan 0.000 0.460 99 G N 1.233 110.112 108.800 0.133 0.000 2.249 99 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.273 99 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.273 99 G C 0.496 175.481 174.900 0.142 0.000 1.036 99 G CA 0.780 45.953 45.100 0.122 0.000 0.824 99 G HN 0.570 nan 8.290 nan 0.000 0.504 100 K N -0.869 119.642 120.400 0.186 0.000 2.504 100 K HA 0.139 4.452 4.320 -0.012 0.000 0.195 100 K C 2.417 179.082 176.600 0.108 0.000 1.036 100 K CA 0.671 57.093 56.287 0.226 0.000 0.984 100 K CB -0.015 32.594 32.500 0.181 0.000 0.788 100 K HN 0.400 nan 8.250 nan 0.000 0.488 101 L N 2.438 123.721 121.223 0.099 0.000 2.129 101 L HA -0.265 4.068 4.340 -0.012 0.000 0.212 101 L C 2.347 179.169 176.870 -0.080 0.000 1.087 101 L CA 1.813 56.660 54.840 0.012 0.000 0.757 101 L CB -0.584 41.483 42.059 0.014 0.000 0.896 101 L HN 0.272 nan 8.230 nan 0.000 0.434 102 Q N -1.980 117.751 119.800 -0.115 0.000 2.364 102 Q HA -0.224 4.108 4.340 -0.012 0.000 0.209 102 Q C 0.913 176.716 176.000 -0.329 0.000 0.977 102 Q CA 2.075 57.738 55.803 -0.234 0.000 0.885 102 Q CB -0.534 28.027 28.738 -0.295 0.000 0.941 102 Q HN 0.686 nan 8.270 nan 0.000 0.464 103 H N -0.458 118.567 119.070 -0.076 0.000 2.594 103 H HA 0.252 4.800 4.556 -0.012 0.000 0.279 103 H C -0.493 174.761 175.328 -0.123 0.000 1.042 103 H CA -0.752 55.221 56.048 -0.124 0.000 1.177 103 H CB 0.686 30.299 29.762 -0.248 0.000 1.524 103 H HN 0.128 nan 8.280 nan 0.000 0.537 104 L N 2.355 123.566 121.223 -0.019 0.000 2.499 104 L HA 0.061 4.394 4.340 -0.012 0.000 0.273 104 L C -0.105 176.794 176.870 0.047 0.000 1.195 104 L CA 0.243 55.072 54.840 -0.018 0.000 0.882 104 L CB 0.468 42.480 42.059 -0.078 0.000 1.133 104 L HN 0.165 nan 8.230 nan 0.000 0.483 105 E N 3.681 123.940 120.200 0.099 0.000 2.179 105 E HA 0.423 4.766 4.350 -0.012 0.000 0.275 105 E C -0.658 176.088 176.600 0.243 0.000 0.945 105 E CA -0.859 55.607 56.400 0.109 0.000 0.792 105 E CB 1.613 31.339 29.700 0.044 0.000 1.125 105 E HN 0.523 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.636 120.500 0.227 0.000 2.786 106 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 106 R CA 0.000 56.326 56.100 0.376 0.000 0.921 106 R CB 0.000 30.427 30.300 0.212 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535