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 2p1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMDAKARNC LLQHREALEK DIKTSYIMDH MISDGFLTIS EEEKVRNEPT DATA SEQUENCE QQQRAAMLIK MILKKDNDSY VSFYNALLHE GYKDLAALLH DGIP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 S N 0.961 116.645 115.700 -0.027 0.000 2.556 2 S HA 0.135 4.608 4.470 0.006 0.000 0.216 2 S C 1.307 175.889 174.600 -0.030 0.000 0.970 2 S CA -0.067 58.121 58.200 -0.019 0.000 0.912 2 S CB -0.149 63.051 63.200 0.000 0.000 0.790 2 S HN 0.813 nan 8.310 nan 0.000 0.504 3 M N 2.084 121.650 119.600 -0.057 0.000 2.250 3 M HA 0.364 4.847 4.480 0.006 0.000 0.344 3 M C -0.252 175.994 176.300 -0.091 0.000 1.150 3 M CA -0.773 54.476 55.300 -0.085 0.000 1.147 3 M CB 0.315 32.817 32.600 -0.163 0.000 1.498 3 M HN -0.032 nan 8.290 nan 0.000 0.461 4 D N 2.505 122.855 120.400 -0.083 0.000 2.423 4 D HA 0.084 4.728 4.640 0.006 0.000 0.238 4 D C 0.816 177.061 176.300 -0.092 0.000 1.142 4 D CA 0.239 54.196 54.000 -0.072 0.000 0.884 4 D CB 0.994 41.761 40.800 -0.055 0.000 1.199 4 D HN 0.834 nan 8.370 nan 0.000 0.438 5 A N 2.940 125.718 122.820 -0.070 0.000 1.917 5 A HA -0.281 4.042 4.320 0.006 0.000 0.219 5 A C 2.146 179.685 177.584 -0.074 0.000 1.182 5 A CA 2.175 54.170 52.037 -0.069 0.000 0.633 5 A CB -0.710 18.260 19.000 -0.049 0.000 0.819 5 A HN 0.784 nan 8.150 nan 0.000 0.448 6 K N -0.473 119.889 120.400 -0.062 0.000 2.032 6 K HA -0.161 4.163 4.320 0.006 0.000 0.209 6 K C 2.189 178.749 176.600 -0.067 0.000 1.048 6 K CA 1.441 57.697 56.287 -0.052 0.000 0.927 6 K CB -0.355 32.120 32.500 -0.041 0.000 0.712 6 K HN 0.399 nan 8.250 nan 0.000 0.441 7 A N 1.423 124.179 122.820 -0.107 0.000 1.873 7 A HA -0.182 4.142 4.320 0.006 0.000 0.215 7 A C 2.156 179.568 177.584 -0.288 0.000 1.186 7 A CA 1.622 53.547 52.037 -0.188 0.000 0.616 7 A CB -0.619 18.199 19.000 -0.303 0.000 0.823 7 A HN 0.435 nan 8.150 nan 0.000 0.442 8 R N 0.040 120.380 120.500 -0.267 0.000 2.080 8 R HA -0.187 4.156 4.340 0.006 0.000 0.236 8 R C 1.936 178.160 176.300 -0.128 0.000 1.137 8 R CA 2.115 58.082 56.100 -0.223 0.000 0.943 8 R CB -0.530 29.672 30.300 -0.164 0.000 0.846 8 R HN 0.705 nan 8.270 nan 0.000 0.431 9 N N -0.541 118.104 118.700 -0.091 0.000 2.223 9 N HA -0.199 4.545 4.740 0.006 0.000 0.185 9 N C 1.955 177.440 175.510 -0.041 0.000 1.016 9 N CA 1.111 54.124 53.050 -0.061 0.000 0.863 9 N CB -0.159 38.297 38.487 -0.051 0.000 0.983 9 N HN 0.344 nan 8.380 nan 0.000 0.429 10 C N 0.321 119.615 119.300 -0.010 0.000 2.453 10 C HA 0.037 4.501 4.460 0.006 0.000 0.277 10 C C 2.500 177.569 174.990 0.132 0.000 1.262 10 C CA 0.265 59.326 59.018 0.072 0.000 1.718 10 C CB -1.107 26.711 27.740 0.129 0.000 2.031 10 C HN 0.433 nan 8.230 nan 0.000 0.480 11 L N 0.972 122.259 121.223 0.107 0.000 2.046 11 L HA -0.048 4.296 4.340 0.006 0.000 0.208 11 L C 2.329 179.246 176.870 0.078 0.000 1.077 11 L CA 1.914 56.846 54.840 0.154 0.000 0.747 11 L CB -0.783 41.316 42.059 0.067 0.000 0.896 11 L HN 0.397 nan 8.230 nan 0.000 0.432 12 L N -1.092 120.129 121.223 -0.002 0.000 2.046 12 L HA -0.207 4.137 4.340 0.006 0.000 0.208 12 L C 2.559 179.395 176.870 -0.057 0.000 1.077 12 L CA 0.934 55.758 54.840 -0.028 0.000 0.747 12 L CB -0.749 41.281 42.059 -0.048 0.000 0.896 12 L HN 0.331 nan 8.230 nan 0.000 0.432 13 Q N -0.776 118.947 119.800 -0.129 0.000 2.364 13 Q HA -0.132 4.211 4.340 0.006 0.000 0.209 13 Q C 1.283 177.053 176.000 -0.385 0.000 0.977 13 Q CA 1.210 56.847 55.803 -0.275 0.000 0.885 13 Q CB -0.225 28.276 28.738 -0.396 0.000 0.941 13 Q HN 0.625 nan 8.270 nan 0.000 0.464 14 H N -1.377 117.722 119.070 0.047 0.000 2.674 14 H HA 0.220 4.779 4.556 0.005 0.000 0.274 14 H C 1.574 176.937 175.328 0.059 0.000 1.121 14 H CA -0.146 55.937 56.048 0.057 0.000 1.132 14 H CB 0.517 30.326 29.762 0.080 0.000 1.606 14 H HN 0.185 nan 8.280 nan 0.000 0.558 15 R N 1.686 122.253 120.500 0.112 0.000 2.096 15 R HA -0.186 4.158 4.340 0.006 0.000 0.240 15 R C 1.975 178.318 176.300 0.072 0.000 1.139 15 R CA 1.988 58.137 56.100 0.082 0.000 0.952 15 R CB 0.111 30.431 30.300 0.033 0.000 0.854 15 R HN 0.323 nan 8.270 nan 0.000 0.436 16 E N -0.513 119.722 120.200 0.059 0.000 2.038 16 E HA -0.228 4.126 4.350 0.006 0.000 0.195 16 E C 1.839 178.475 176.600 0.060 0.000 1.000 16 E CA 1.398 57.828 56.400 0.049 0.000 0.803 16 E CB -0.169 29.555 29.700 0.039 0.000 0.750 16 E HN 0.525 nan 8.360 nan 0.000 0.448 17 A N 0.751 123.622 122.820 0.085 0.000 1.902 17 A HA -0.161 4.163 4.320 0.006 0.000 0.217 17 A C 2.186 179.805 177.584 0.059 0.000 1.181 17 A CA 1.176 53.260 52.037 0.078 0.000 0.623 17 A CB -0.629 18.434 19.000 0.105 0.000 0.818 17 A HN 0.274 nan 8.150 nan 0.000 0.443 18 L N -0.622 120.646 121.223 0.075 0.000 1.994 18 L HA -0.210 4.133 4.340 0.006 0.000 0.208 18 L C 2.546 179.431 176.870 0.024 0.000 1.071 18 L CA 1.810 56.682 54.840 0.052 0.000 0.745 18 L CB -0.676 41.461 42.059 0.129 0.000 0.892 18 L HN 0.450 nan 8.230 nan 0.000 0.431 19 E N -0.110 120.114 120.200 0.041 0.000 2.265 19 E HA -0.258 4.095 4.350 0.006 0.000 0.196 19 E C 2.030 178.641 176.600 0.019 0.000 0.996 19 E CA 0.901 57.316 56.400 0.026 0.000 0.832 19 E CB -0.048 29.668 29.700 0.026 0.000 0.756 19 E HN 0.371 nan 8.360 nan 0.000 0.491 20 K N 0.628 121.042 120.400 0.024 0.000 2.137 20 K HA -0.109 4.214 4.320 0.006 0.000 0.202 20 K C 0.991 177.609 176.600 0.030 0.000 1.052 20 K CA 1.193 57.497 56.287 0.028 0.000 0.961 20 K CB 0.385 32.905 32.500 0.033 0.000 0.741 20 K HN -0.041 nan 8.250 nan 0.000 0.452 21 D N 0.722 121.134 120.400 0.021 0.000 2.388 21 D HA 0.067 4.710 4.640 0.006 0.000 0.208 21 D C 0.869 177.179 176.300 0.017 0.000 1.035 21 D CA 0.127 54.154 54.000 0.046 0.000 0.875 21 D CB 0.222 41.068 40.800 0.076 0.000 0.984 21 D HN 0.360 nan 8.370 nan 0.000 0.508 22 I N -1.263 119.220 120.570 -0.143 0.000 2.612 22 I HA 0.312 4.486 4.170 0.006 0.000 0.295 22 I C -0.306 175.789 176.117 -0.036 0.000 1.011 22 I CA -0.622 60.492 61.300 -0.310 0.000 1.326 22 I CB 1.015 38.728 38.000 -0.478 0.000 1.427 22 I HN -0.436 nan 8.210 nan 0.000 0.537 23 K N 3.774 124.225 120.400 0.085 0.000 2.367 23 K HA 0.243 4.567 4.320 0.006 0.000 0.263 23 K C 0.910 177.566 176.600 0.093 0.000 1.000 23 K CA -0.274 56.087 56.287 0.124 0.000 0.891 23 K CB 1.719 34.358 32.500 0.231 0.000 1.117 23 K HN 0.824 nan 8.250 nan 0.000 0.443 24 T N -1.348 113.230 114.554 0.040 0.000 2.833 24 T HA -0.158 4.195 4.350 0.006 0.000 0.269 24 T C 1.790 176.512 174.700 0.037 0.000 1.054 24 T CA 1.375 63.507 62.100 0.053 0.000 1.135 24 T CB -0.068 68.824 68.868 0.040 0.000 0.869 24 T HN 0.323 nan 8.240 nan 0.000 0.466 25 S N 1.514 117.174 115.700 -0.067 0.000 2.369 25 S HA -0.146 4.327 4.470 0.006 0.000 0.225 25 S C 1.754 176.314 174.600 -0.067 0.000 1.043 25 S CA 1.816 59.925 58.200 -0.151 0.000 1.074 25 S CB -0.758 62.216 63.200 -0.377 0.000 0.962 25 S HN 0.670 nan 8.310 nan 0.000 0.433 26 Y N 1.275 121.642 120.300 0.111 0.000 2.200 26 Y HA -0.019 4.536 4.550 0.008 0.000 0.290 26 Y C 2.369 178.363 175.900 0.158 0.000 1.137 26 Y CA 0.045 58.221 58.100 0.127 0.000 1.163 26 Y CB -0.710 37.825 38.460 0.126 0.000 0.988 26 Y HN 0.190 nan 8.280 nan 0.000 0.518 27 I N -0.176 120.575 120.570 0.302 0.000 2.179 27 I HA -0.315 3.858 4.170 0.006 0.000 0.242 27 I C 2.243 178.508 176.117 0.248 0.000 1.088 27 I CA 1.682 63.123 61.300 0.235 0.000 1.357 27 I CB -1.223 36.886 38.000 0.180 0.000 1.051 27 I HN 0.315 nan 8.210 nan 0.000 0.409 28 M N -0.128 119.592 119.600 0.199 0.000 2.117 28 M HA -0.216 4.267 4.480 0.006 0.000 0.262 28 M C 1.845 178.244 176.300 0.165 0.000 1.065 28 M CA 1.605 57.007 55.300 0.171 0.000 1.114 28 M CB -0.573 32.095 32.600 0.113 0.000 1.361 28 M HN 0.177 nan 8.290 nan 0.000 0.408 29 D N -0.670 119.826 120.400 0.159 0.000 2.178 29 D HA -0.177 4.467 4.640 0.006 0.000 0.201 29 D C 1.762 178.152 176.300 0.149 0.000 0.980 29 D CA 1.397 55.477 54.000 0.135 0.000 0.842 29 D CB -0.255 40.625 40.800 0.134 0.000 0.948 29 D HN 0.485 nan 8.370 nan 0.000 0.472 30 H N -0.131 119.018 119.070 0.133 0.000 2.357 30 H HA 0.051 4.609 4.556 0.004 0.000 0.301 30 H C 2.274 177.689 175.328 0.144 0.000 1.082 30 H CA 1.258 57.383 56.048 0.127 0.000 1.342 30 H CB 0.121 29.965 29.762 0.137 0.000 1.389 30 H HN 0.002 nan 8.280 nan 0.000 0.511 31 M N -0.492 119.296 119.600 0.313 0.000 2.117 31 M HA -0.136 4.348 4.480 0.006 0.000 0.262 31 M C 2.172 178.594 176.300 0.204 0.000 1.065 31 M CA 1.447 56.926 55.300 0.298 0.000 1.114 31 M CB -0.113 32.664 32.600 0.295 0.000 1.361 31 M HN 0.319 nan 8.290 nan 0.000 0.408 32 I N -0.671 119.978 120.570 0.133 0.000 2.202 32 I HA -0.279 3.895 4.170 0.006 0.000 0.242 32 I C 2.755 178.884 176.117 0.019 0.000 1.091 32 I CA 1.287 62.626 61.300 0.065 0.000 1.368 32 I CB -0.460 37.572 38.000 0.052 0.000 1.058 32 I HN 0.303 nan 8.210 nan 0.000 0.410 33 S N 0.170 115.873 115.700 0.006 0.000 2.383 33 S HA -0.261 4.213 4.470 0.006 0.000 0.229 33 S C 1.825 176.394 174.600 -0.051 0.000 1.030 33 S CA 1.767 59.938 58.200 -0.049 0.000 1.002 33 S CB -0.324 62.808 63.200 -0.113 0.000 0.829 33 S HN 0.385 nan 8.310 nan 0.000 0.467 34 D N -0.214 120.191 120.400 0.007 0.000 2.317 34 D HA 0.099 4.742 4.640 0.006 0.000 0.211 34 D C 1.384 177.664 176.300 -0.033 0.000 0.966 34 D CA 1.051 55.106 54.000 0.092 0.000 0.876 34 D CB 0.159 41.148 40.800 0.315 0.000 0.927 34 D HN 0.636 nan 8.370 nan 0.000 0.519 35 G N 0.196 108.929 108.800 -0.112 0.000 2.144 35 G HA2 -0.257 3.706 3.960 0.006 0.000 0.218 35 G HA3 -0.257 3.706 3.960 0.006 0.000 0.218 35 G C 0.446 175.018 174.900 -0.547 0.000 0.988 35 G CA -0.043 44.848 45.100 -0.349 0.000 0.659 35 G HN 0.287 nan 8.290 nan 0.000 0.522 36 F N -0.573 119.419 119.950 0.069 0.000 2.654 36 F HA 0.676 5.206 4.527 0.003 0.000 0.303 36 F C 0.449 176.296 175.800 0.079 0.000 1.099 36 F CA -0.411 57.636 58.000 0.079 0.000 1.270 36 F CB 1.020 40.082 39.000 0.104 0.000 1.024 36 F HN 0.197 nan 8.300 nan 0.000 0.548 37 L N 0.506 121.829 121.223 0.167 0.000 2.464 37 L HA 0.558 4.901 4.340 0.006 0.000 0.266 37 L C -0.038 176.873 176.870 0.068 0.000 0.965 37 L CA -0.440 54.477 54.840 0.128 0.000 0.833 37 L CB 1.651 43.799 42.059 0.147 0.000 1.296 37 L HN 0.063 nan 8.230 nan 0.000 0.405 38 T N 1.266 115.850 114.554 0.051 0.000 2.899 38 T HA 0.352 4.706 4.350 0.006 0.000 0.284 38 T C 1.629 176.346 174.700 0.027 0.000 1.004 38 T CA -0.049 62.068 62.100 0.028 0.000 1.043 38 T CB 0.743 69.623 68.868 0.020 0.000 1.013 38 T HN 0.731 nan 8.240 nan 0.000 0.518 39 I N -0.686 119.895 120.570 0.017 0.000 2.614 39 I HA -0.022 4.151 4.170 0.006 0.000 0.258 39 I C 2.036 178.162 176.117 0.015 0.000 1.189 39 I CA 0.797 62.107 61.300 0.017 0.000 1.462 39 I CB -0.582 37.424 38.000 0.010 0.000 1.092 39 I HN 0.508 nan 8.210 nan 0.000 0.442 40 S N 1.193 116.901 115.700 0.013 0.000 2.387 40 S HA -0.087 4.387 4.470 0.006 0.000 0.226 40 S C 1.810 176.418 174.600 0.013 0.000 1.026 40 S CA 1.314 59.520 58.200 0.011 0.000 0.972 40 S CB -0.193 63.012 63.200 0.009 0.000 0.814 40 S HN 0.586 nan 8.310 nan 0.000 0.477 41 E N 1.026 121.237 120.200 0.019 0.000 2.107 41 E HA -0.123 4.231 4.350 0.006 0.000 0.191 41 E C 2.127 178.740 176.600 0.022 0.000 0.982 41 E CA 0.730 57.142 56.400 0.020 0.000 0.809 41 E CB -0.058 29.659 29.700 0.028 0.000 0.756 41 E HN 0.575 nan 8.360 nan 0.000 0.459 42 E N 1.257 121.473 120.200 0.028 0.000 2.077 42 E HA -0.243 4.111 4.350 0.006 0.000 0.193 42 E C 2.169 178.779 176.600 0.017 0.000 0.989 42 E CA 0.885 57.302 56.400 0.029 0.000 0.800 42 E CB 0.108 29.828 29.700 0.033 0.000 0.746 42 E HN 0.066 nan 8.360 nan 0.000 0.452 43 E N 1.494 121.702 120.200 0.013 0.000 2.085 43 E HA -0.255 4.099 4.350 0.006 0.000 0.194 43 E C 1.982 178.586 176.600 0.006 0.000 0.994 43 E CA 1.361 57.766 56.400 0.008 0.000 0.801 43 E CB -0.153 29.551 29.700 0.007 0.000 0.743 43 E HN 0.226 nan 8.360 nan 0.000 0.453 44 K N 0.138 120.543 120.400 0.007 0.000 2.103 44 K HA -0.112 4.211 4.320 0.006 0.000 0.207 44 K C 2.167 178.769 176.600 0.004 0.000 1.048 44 K CA 1.403 57.693 56.287 0.004 0.000 0.930 44 K CB 0.065 32.568 32.500 0.004 0.000 0.716 44 K HN 0.002 nan 8.250 nan 0.000 0.444 45 V N 1.159 121.077 119.914 0.007 0.000 2.283 45 V HA -0.180 3.943 4.120 0.006 0.000 0.243 45 V C 2.519 178.616 176.094 0.004 0.000 1.039 45 V CA 1.915 64.219 62.300 0.007 0.000 1.016 45 V CB -0.563 31.269 31.823 0.014 0.000 0.650 45 V HN 0.409 nan 8.190 nan 0.000 0.449 46 R N 0.816 121.318 120.500 0.003 0.000 2.127 46 R HA -0.224 4.120 4.340 0.006 0.000 0.238 46 R C 2.129 178.427 176.300 -0.003 0.000 1.134 46 R CA 1.793 57.892 56.100 -0.003 0.000 0.975 46 R CB -0.522 29.776 30.300 -0.004 0.000 0.865 46 R HN 0.595 nan 8.270 nan 0.000 0.447 47 N N 0.970 119.670 118.700 -0.000 0.000 2.585 47 N HA -0.114 4.630 4.740 0.006 0.000 0.188 47 N C -0.618 174.891 175.510 -0.000 0.000 1.102 47 N CA 0.621 53.670 53.050 -0.000 0.000 0.920 47 N CB 0.112 38.599 38.487 0.000 0.000 0.963 47 N HN 0.221 nan 8.380 nan 0.000 0.447 48 E N 1.126 121.326 120.200 -0.000 0.000 2.338 48 E HA 0.098 4.451 4.350 0.006 0.000 0.272 48 E C -1.318 175.282 176.600 0.000 0.000 1.029 48 E CA -1.804 54.596 56.400 0.000 0.000 0.872 48 E CB 1.192 30.892 29.700 0.001 0.000 1.015 48 E HN 0.258 nan 8.360 nan 0.000 0.417 49 P HA -0.110 nan 4.420 nan 0.000 0.218 49 P C 0.440 177.742 177.300 0.003 0.000 1.149 49 P CA 1.179 64.279 63.100 0.001 0.000 0.817 49 P CB 0.318 32.019 31.700 0.002 0.000 0.785 50 T N -4.982 109.574 114.554 0.004 0.000 2.930 50 T HA 0.285 4.638 4.350 0.006 0.000 0.290 50 T C 1.051 175.756 174.700 0.007 0.000 1.052 50 T CA -0.750 61.353 62.100 0.006 0.000 1.017 50 T CB 2.330 71.202 68.868 0.008 0.000 1.137 50 T HN -0.092 nan 8.240 nan 0.000 0.511 51 Q N -0.126 119.680 119.800 0.011 0.000 2.030 51 Q HA -0.215 4.128 4.340 0.006 0.000 0.204 51 Q C 2.204 178.213 176.000 0.015 0.000 0.986 51 Q CA 1.556 57.367 55.803 0.014 0.000 0.843 51 Q CB -0.170 28.582 28.738 0.023 0.000 0.904 51 Q HN 0.763 nan 8.270 nan 0.000 0.420 52 Q N 0.341 120.151 119.800 0.016 0.000 2.096 52 Q HA -0.233 4.111 4.340 0.006 0.000 0.204 52 Q C 1.886 177.892 176.000 0.011 0.000 0.982 52 Q CA 1.923 57.735 55.803 0.015 0.000 0.850 52 Q CB -0.073 28.674 28.738 0.015 0.000 0.901 52 Q HN 0.553 nan 8.270 nan 0.000 0.422 53 Q N -0.450 119.355 119.800 0.009 0.000 2.119 53 Q HA -0.109 4.235 4.340 0.006 0.000 0.201 53 Q C 2.267 178.270 176.000 0.005 0.000 0.972 53 Q CA 1.116 56.922 55.803 0.006 0.000 0.847 53 Q CB 0.000 28.741 28.738 0.004 0.000 0.903 53 Q HN 0.321 nan 8.270 nan 0.000 0.433 54 R N 0.067 120.571 120.500 0.006 0.000 2.075 54 R HA -0.074 4.269 4.340 0.006 0.000 0.232 54 R C 2.286 178.592 176.300 0.011 0.000 1.126 54 R CA 1.088 57.192 56.100 0.007 0.000 0.963 54 R CB -0.318 29.985 30.300 0.005 0.000 0.858 54 R HN 0.184 nan 8.270 nan 0.000 0.435 55 A N 1.348 124.176 122.820 0.013 0.000 1.902 55 A HA -0.123 4.200 4.320 0.006 0.000 0.217 55 A C 2.381 179.971 177.584 0.011 0.000 1.181 55 A CA 1.709 53.758 52.037 0.019 0.000 0.623 55 A CB -0.645 18.364 19.000 0.016 0.000 0.818 55 A HN 0.395 nan 8.150 nan 0.000 0.443 56 A N -1.027 121.797 122.820 0.006 0.000 1.902 56 A HA -0.135 4.189 4.320 0.006 0.000 0.217 56 A C 2.186 179.763 177.584 -0.011 0.000 1.181 56 A CA 2.328 54.365 52.037 -0.001 0.000 0.623 56 A CB -0.489 18.511 19.000 0.001 0.000 0.818 56 A HN 0.576 nan 8.150 nan 0.000 0.443 57 M N -0.732 118.863 119.600 -0.008 0.000 2.132 57 M HA -0.049 4.435 4.480 0.006 0.000 0.263 57 M C 1.836 178.123 176.300 -0.022 0.000 1.065 57 M CA 1.606 56.899 55.300 -0.012 0.000 1.122 57 M CB -0.627 31.970 32.600 -0.005 0.000 1.365 57 M HN 0.328 nan 8.290 nan 0.000 0.411 58 L N 0.179 121.392 121.223 -0.017 0.000 2.042 58 L HA -0.159 4.184 4.340 0.006 0.000 0.210 58 L C 2.078 178.888 176.870 -0.100 0.000 1.076 58 L CA 1.803 56.624 54.840 -0.032 0.000 0.749 58 L CB -0.915 41.150 42.059 0.011 0.000 0.893 58 L HN 0.348 nan 8.230 nan 0.000 0.432 59 I N -0.053 120.461 120.570 -0.094 0.000 2.226 59 I HA -0.286 3.888 4.170 0.006 0.000 0.245 59 I C 2.501 178.553 176.117 -0.108 0.000 1.100 59 I CA 1.386 62.605 61.300 -0.135 0.000 1.374 59 I CB -1.316 36.649 38.000 -0.059 0.000 1.057 59 I HN 0.454 nan 8.210 nan 0.000 0.413 60 K N 0.776 121.136 120.400 -0.066 0.000 2.063 60 K HA -0.175 4.149 4.320 0.006 0.000 0.208 60 K C 2.176 178.741 176.600 -0.058 0.000 1.048 60 K CA 1.484 57.739 56.287 -0.053 0.000 0.928 60 K CB 0.018 32.498 32.500 -0.034 0.000 0.713 60 K HN 0.221 nan 8.250 nan 0.000 0.442 61 M N 0.363 119.928 119.600 -0.058 0.000 2.236 61 M HA -0.096 4.387 4.480 0.006 0.000 0.266 61 M C 2.008 178.270 176.300 -0.065 0.000 1.070 61 M CA 0.737 56.009 55.300 -0.047 0.000 1.137 61 M CB -0.161 32.422 32.600 -0.029 0.000 1.378 61 M HN 0.094 nan 8.290 nan 0.000 0.426 62 I N 1.039 121.538 120.570 -0.118 0.000 2.264 62 I HA -0.260 3.914 4.170 0.006 0.000 0.248 62 I C 2.283 178.335 176.117 -0.107 0.000 1.111 62 I CA 1.703 62.914 61.300 -0.147 0.000 1.382 62 I CB -1.156 36.626 38.000 -0.363 0.000 1.060 62 I HN 0.356 nan 8.210 nan 0.000 0.418 63 L N 0.137 121.292 121.223 -0.113 0.000 2.353 63 L HA -0.178 4.166 4.340 0.006 0.000 0.220 63 L C 2.039 178.861 176.870 -0.080 0.000 1.133 63 L CA 1.147 55.923 54.840 -0.107 0.000 0.798 63 L CB -0.356 41.648 42.059 -0.092 0.000 0.922 63 L HN 0.222 nan 8.230 nan 0.000 0.445 64 K N -0.755 119.611 120.400 -0.056 0.000 2.374 64 K HA 0.105 4.429 4.320 0.006 0.000 0.196 64 K C 0.439 177.027 176.600 -0.019 0.000 1.023 64 K CA 0.053 56.319 56.287 -0.036 0.000 1.103 64 K CB 0.445 32.930 32.500 -0.025 0.000 0.848 64 K HN 0.218 nan 8.250 nan 0.000 0.528 65 K N 1.277 121.668 120.400 -0.015 0.000 2.240 65 K HA 0.067 4.391 4.320 0.006 0.000 0.237 65 K C -0.197 176.413 176.600 0.016 0.000 1.027 65 K CA -0.689 55.609 56.287 0.018 0.000 0.937 65 K CB 0.669 33.199 32.500 0.049 0.000 1.171 65 K HN -0.019 nan 8.250 nan 0.000 0.479 66 D N -0.633 119.794 120.400 0.046 0.000 2.478 66 D HA 0.029 4.672 4.640 0.006 0.000 0.274 66 D C 0.562 176.894 176.300 0.053 0.000 1.234 66 D CA -0.297 53.727 54.000 0.039 0.000 1.069 66 D CB 0.175 41.009 40.800 0.057 0.000 1.113 66 D HN 0.259 nan 8.370 nan 0.000 0.571 67 N N -0.079 118.646 118.700 0.041 0.000 2.188 67 N HA -0.135 4.608 4.740 0.006 0.000 0.184 67 N C 1.146 176.687 175.510 0.051 0.000 1.018 67 N CA 1.319 54.405 53.050 0.060 0.000 0.858 67 N CB -0.381 38.123 38.487 0.029 0.000 0.989 67 N HN 0.643 nan 8.380 nan 0.000 0.426 68 D N -0.169 120.231 120.400 0.000 0.000 2.269 68 D HA -0.007 4.636 4.640 0.006 0.000 0.208 68 D C 1.294 177.394 176.300 -0.333 0.000 0.963 68 D CA 0.601 54.507 54.000 -0.157 0.000 0.864 68 D CB -0.290 40.460 40.800 -0.084 0.000 0.936 68 D HN -0.002 nan 8.370 nan 0.000 0.505 69 S N -0.370 115.300 115.700 -0.050 0.000 2.414 69 S HA -0.093 4.381 4.470 0.006 0.000 0.227 69 S C 1.522 176.189 174.600 0.113 0.000 1.022 69 S CA 0.061 58.290 58.200 0.048 0.000 0.958 69 S CB -0.423 62.882 63.200 0.173 0.000 0.797 69 S HN 0.314 nan 8.310 nan 0.000 0.493 70 Y N 2.356 122.657 120.300 0.002 0.000 2.242 70 Y HA -0.058 4.493 4.550 0.002 0.000 0.291 70 Y C 2.072 178.049 175.900 0.129 0.000 1.137 70 Y CA 0.649 58.795 58.100 0.076 0.000 1.181 70 Y CB -0.507 37.968 38.460 0.024 0.000 0.989 70 Y HN 0.024 nan 8.280 nan 0.000 0.527 71 V N -0.980 118.916 119.914 -0.031 0.000 2.427 71 V HA -0.241 3.883 4.120 0.006 0.000 0.248 71 V C 2.612 178.678 176.094 -0.047 0.000 1.051 71 V CA 1.934 64.179 62.300 -0.093 0.000 1.048 71 V CB -0.915 30.841 31.823 -0.113 0.000 0.666 71 V HN 0.473 nan 8.190 nan 0.000 0.456 72 S N -0.413 115.210 115.700 -0.129 0.000 2.383 72 S HA -0.201 4.272 4.470 0.006 0.000 0.227 72 S C 1.925 176.598 174.600 0.122 0.000 1.026 72 S CA 1.696 59.877 58.200 -0.030 0.000 0.981 72 S CB -0.412 62.759 63.200 -0.049 0.000 0.818 72 S HN 0.578 nan 8.310 nan 0.000 0.472 73 F N 1.332 121.271 119.950 -0.019 0.000 2.102 73 F HA -0.045 4.487 4.527 0.009 0.000 0.298 73 F C 1.989 177.744 175.800 -0.075 0.000 1.105 73 F CA 1.694 59.685 58.000 -0.016 0.000 1.239 73 F CB -1.101 37.897 39.000 -0.005 0.000 0.991 73 F HN 0.395 nan 8.300 nan 0.000 0.474 74 Y N 1.651 121.759 120.300 -0.320 0.000 2.097 74 Y HA -0.285 4.268 4.550 0.004 0.000 0.282 74 Y C 2.311 178.008 175.900 -0.338 0.000 1.152 74 Y CA 2.348 60.196 58.100 -0.420 0.000 1.136 74 Y CB -0.989 37.243 38.460 -0.379 0.000 0.975 74 Y HN 0.069 nan 8.280 nan 0.000 0.498 75 N N 0.448 119.007 118.700 -0.236 0.000 2.223 75 N HA -0.150 4.593 4.740 0.006 0.000 0.185 75 N C 1.939 177.237 175.510 -0.353 0.000 1.016 75 N CA 1.357 54.234 53.050 -0.288 0.000 0.863 75 N CB -0.689 37.812 38.487 0.023 0.000 0.983 75 N HN 0.551 nan 8.380 nan 0.000 0.429 76 A N 1.088 123.746 122.820 -0.271 0.000 1.930 76 A HA -0.009 4.315 4.320 0.006 0.000 0.217 76 A C 2.378 179.737 177.584 -0.374 0.000 1.175 76 A CA 0.706 52.530 52.037 -0.355 0.000 0.627 76 A CB -0.599 18.353 19.000 -0.079 0.000 0.815 76 A HN 0.184 nan 8.150 nan 0.000 0.443 77 L N -0.652 120.293 121.223 -0.463 0.000 2.017 77 L HA -0.184 4.160 4.340 0.006 0.000 0.208 77 L C 2.574 179.255 176.870 -0.316 0.000 1.073 77 L CA 1.160 55.786 54.840 -0.356 0.000 0.745 77 L CB -0.535 41.208 42.059 -0.527 0.000 0.894 77 L HN 0.380 nan 8.230 nan 0.000 0.432 78 L N -1.021 119.874 121.223 -0.548 0.000 2.079 78 L HA -0.248 4.096 4.340 0.006 0.000 0.210 78 L C 2.522 179.079 176.870 -0.522 0.000 1.081 78 L CA 1.051 55.536 54.840 -0.591 0.000 0.752 78 L CB -0.611 40.953 42.059 -0.824 0.000 0.896 78 L HN 0.424 nan 8.230 nan 0.000 0.433 79 H N -1.156 117.726 119.070 -0.313 0.000 2.562 79 H HA 0.092 4.651 4.556 0.005 0.000 0.267 79 H C 1.107 176.287 175.328 -0.247 0.000 0.959 79 H CA 0.429 56.313 56.048 -0.273 0.000 1.204 79 H CB 0.461 30.027 29.762 -0.326 0.000 1.430 79 H HN 0.250 nan 8.280 nan 0.000 0.545 80 E N 0.343 120.450 120.200 -0.155 0.000 2.394 80 E HA 0.176 4.530 4.350 0.006 0.000 0.191 80 E C 0.715 177.103 176.600 -0.354 0.000 1.044 80 E CA -0.061 56.256 56.400 -0.138 0.000 0.939 80 E CB 0.124 29.856 29.700 0.055 0.000 1.089 80 E HN 0.516 nan 8.360 nan 0.000 0.456 81 G N 1.512 110.096 108.800 -0.361 0.000 2.289 81 G HA2 -0.291 3.672 3.960 0.006 0.000 0.280 81 G HA3 -0.291 3.672 3.960 0.006 0.000 0.280 81 G C -0.321 174.137 174.900 -0.737 0.000 1.089 81 G CA -0.145 44.658 45.100 -0.495 0.000 0.939 81 G HN 0.259 nan 8.290 nan 0.000 0.499 82 Y N -1.053 119.147 120.300 -0.166 0.000 2.685 82 Y HA 0.305 4.859 4.550 0.007 0.000 0.284 82 Y C 1.636 177.422 175.900 -0.191 0.000 0.944 82 Y CA -0.883 57.121 58.100 -0.159 0.000 1.107 82 Y CB 0.353 38.711 38.460 -0.171 0.000 1.188 82 Y HN 0.263 nan 8.280 nan 0.000 0.635 83 K N -0.127 120.218 120.400 -0.091 0.000 2.103 83 K HA -0.159 4.165 4.320 0.006 0.000 0.207 83 K C 0.942 177.497 176.600 -0.075 0.000 1.048 83 K CA 1.781 57.997 56.287 -0.119 0.000 0.930 83 K CB 0.147 32.574 32.500 -0.122 0.000 0.716 83 K HN 0.404 nan 8.250 nan 0.000 0.444 84 D N 1.085 121.462 120.400 -0.038 0.000 2.117 84 D HA -0.130 4.513 4.640 0.006 0.000 0.197 84 D C 2.011 178.290 176.300 -0.034 0.000 0.987 84 D CA 1.051 55.034 54.000 -0.028 0.000 0.829 84 D CB -0.044 40.751 40.800 -0.008 0.000 0.961 84 D HN 0.174 nan 8.370 nan 0.000 0.460 85 L N 0.801 122.014 121.223 -0.016 0.000 2.093 85 L HA -0.089 4.255 4.340 0.006 0.000 0.208 85 L C 2.656 179.494 176.870 -0.053 0.000 1.085 85 L CA 0.857 55.673 54.840 -0.040 0.000 0.755 85 L CB -0.410 41.624 42.059 -0.041 0.000 0.904 85 L HN -0.043 nan 8.230 nan 0.000 0.435 86 A N 0.249 123.023 122.820 -0.077 0.000 1.898 86 A HA -0.104 4.220 4.320 0.006 0.000 0.216 86 A C 2.541 180.192 177.584 0.112 0.000 1.181 86 A CA 1.496 53.498 52.037 -0.058 0.000 0.620 86 A CB -0.623 18.177 19.000 -0.332 0.000 0.819 86 A HN 0.369 nan 8.150 nan 0.000 0.442 87 A N -0.252 122.584 122.820 0.026 0.000 2.024 87 A HA -0.047 4.276 4.320 0.006 0.000 0.220 87 A C 2.093 179.708 177.584 0.053 0.000 1.164 87 A CA 1.484 53.551 52.037 0.050 0.000 0.643 87 A CB -0.571 18.418 19.000 -0.019 0.000 0.806 87 A HN 0.491 nan 8.150 nan 0.000 0.451 88 L N -1.032 120.167 121.223 -0.040 0.000 2.156 88 L HA -0.075 4.269 4.340 0.006 0.000 0.208 88 L C 2.127 178.965 176.870 -0.053 0.000 1.095 88 L CA 0.774 55.500 54.840 -0.189 0.000 0.770 88 L CB -0.336 41.407 42.059 -0.527 0.000 0.914 88 L HN 0.353 nan 8.230 nan 0.000 0.439 89 L N -1.603 119.666 121.223 0.076 0.000 2.509 89 L HA -0.065 4.278 4.340 0.006 0.000 0.222 89 L C 2.510 179.427 176.870 0.077 0.000 1.123 89 L CA 0.079 55.015 54.840 0.160 0.000 0.856 89 L CB -0.769 41.423 42.059 0.222 0.000 0.985 89 L HN 0.339 nan 8.230 nan 0.000 0.456 90 H N 2.231 121.329 119.070 0.047 0.000 2.265 90 H HA -0.266 4.293 4.556 0.006 0.000 0.293 90 H C 1.524 176.795 175.328 -0.094 0.000 1.089 90 H CA 2.474 58.476 56.048 -0.078 0.000 1.244 90 H CB -0.052 29.740 29.762 0.050 0.000 1.355 90 H HN 0.522 nan 8.280 nan 0.000 0.485 91 D N -0.346 119.997 120.400 -0.095 0.000 2.354 91 D HA -0.071 4.572 4.640 0.006 0.000 0.216 91 D C 1.906 178.125 176.300 -0.134 0.000 0.970 91 D CA 1.127 55.053 54.000 -0.123 0.000 0.905 91 D CB -0.948 39.885 40.800 0.054 0.000 0.903 91 D HN 0.484 nan 8.370 nan 0.000 0.508 92 G N -0.135 108.612 108.800 -0.090 0.000 3.126 92 G HA2 0.189 4.152 3.960 0.006 0.000 0.224 92 G HA3 0.189 4.152 3.960 0.006 0.000 0.224 92 G C 0.612 175.507 174.900 -0.008 0.000 1.142 92 G CA -0.391 44.698 45.100 -0.018 0.000 0.759 92 G HN 0.135 nan 8.290 nan 0.000 0.550 93 I N 2.278 122.747 120.570 -0.168 0.000 2.533 93 I HA 0.208 4.381 4.170 0.006 0.000 0.284 93 I C -1.625 174.408 176.117 -0.141 0.000 1.109 93 I CA -2.414 58.771 61.300 -0.192 0.000 1.412 93 I CB 0.263 37.909 38.000 -0.591 0.000 1.396 93 I HN -0.073 nan 8.210 nan 0.000 0.543 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 94 P CB 0.000 31.697 31.700 -0.005 0.000 0.726